################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL H H 1 8.523 0.02 . 1 . . . . 2 VAL HN . 7221 1 2 . 1 1 2 2 VAL N N 15 122.827 0.002 . 1 . . . . 2 VAL N . 7221 1 3 . 1 1 3 3 TYR H H 1 8.764 0.02 . 1 . . . . 3 TYR HN . 7221 1 4 . 1 1 3 3 TYR N N 15 120.229 0.002 . 1 . . . . 3 TYR N . 7221 1 5 . 1 1 4 4 HIS H H 1 9.473 0.02 . 1 . . . . 4 HIS HN . 7221 1 6 . 1 1 4 4 HIS N N 15 121.934 0.002 . 1 . . . . 4 HIS N . 7221 1 7 . 1 1 5 5 ARG H H 1 8.816 0.02 . 1 . . . . 5 ARG HN . 7221 1 8 . 1 1 5 5 ARG HE H 1 8.370 0.02 . 1 . . . . 5 ARG HE . 7221 1 9 . 1 1 6 6 GLU H H 1 8.277 0.02 . 1 . . . . 6 GLU HN . 7221 1 10 . 1 1 7 7 ALA H H 1 8.620 0.02 . 1 . . . . 7 ALA HN . 7221 1 11 . 1 1 7 7 ALA N N 15 123.254 0.002 . 1 . . . . 7 ALA N . 7221 1 12 . 1 1 10 10 GLY N N 15 109.217 0.002 . 1 . . . . 10 GLY N . 7221 1 13 . 1 1 11 11 LYS H H 1 8.159 0.02 . 1 . . . . 11 LYS HN . 7221 1 14 . 1 1 12 12 TYR H H 1 9.728 0.02 . 1 . . . . 12 TYR HN . 7221 1 15 . 1 1 12 12 TYR N N 15 122.484 0.002 . 1 . . . . 12 TYR N . 7221 1 16 . 1 1 13 13 LYS H H 1 8.414 0.02 . 1 . . . . 13 LYS HN . 7221 1 17 . 1 1 14 14 LEU H H 1 9.472 0.02 . 1 . . . . 14 LEU HN . 7221 1 18 . 1 1 14 14 LEU N N 15 122.545 0.002 . 1 . . . . 14 LEU N . 7221 1 19 . 1 1 15 15 THR H H 1 8.281 0.02 . 1 . . . . 15 THR HN . 7221 1 20 . 1 1 15 15 THR N N 15 115.362 0.002 . 1 . . . . 15 THR N . 7221 1 21 . 1 1 18 18 GLU N N 15 117.097 0.002 . 1 . . . . 18 GLU N . 7221 1 22 . 1 1 20 20 LYS H H 1 8.165 0.02 . 1 . . . . 20 LYS HN . 7221 1 23 . 1 1 21 21 ALA H H 1 7.361 0.02 . 1 . . . . 21 ALA HN . 7221 1 24 . 1 1 21 21 ALA N N 15 118.187 0.002 . 1 . . . . 21 ALA N . 7221 1 25 . 1 1 25 25 PHE H H 1 8.840 0.02 . 1 . . . . 25 PHE HN . 7221 1 26 . 1 1 27 27 GLY H H 1 7.816 0.02 . 1 . . . . 27 GLY HN . 7221 1 27 . 1 1 28 28 GLY H H 1 7.707 0.02 . 1 . . . . 28 GLY HN . 7221 1 28 . 1 1 28 28 GLY N N 15 108.717 0.002 . 1 . . . . 28 GLY N . 7221 1 29 . 1 1 29 29 HIS H H 1 8.463 0.02 . 1 . . . . 29 HIS HN . 7221 1 30 . 1 1 29 29 HIS N N 15 115.720 0.002 . 1 . . . . 29 HIS N . 7221 1 31 . 1 1 30 30 LEU H H 1 9.399 0.02 . 1 . . . . 30 LEU HN . 7221 1 32 . 1 1 30 30 LEU N N 15 124.226 0.002 . 1 . . . . 30 LEU N . 7221 1 33 . 1 1 34 34 LYS N N 15 116.968 0.002 . 1 . . . . 34 LYS N . 7221 1 34 . 1 1 35 35 GLN HE21 H 1 6.728 0.02 . 1 . . . . 35 GLN HE21 . 7221 1 35 . 1 1 35 35 GLN HE22 H 1 5.320 0.02 . 1 . . . . 35 GLN HE22 . 7221 1 36 . 1 1 35 35 GLN NE2 N 15 107.261 0.002 . 1 . . . . 35 GLN NE2 . 7221 1 37 . 1 1 37 37 GLU N N 15 119.883 0.002 . 1 . . . . 37 GLU N . 7221 1 38 . 1 1 38 38 ALA N N 15 121.758 0.002 . 1 . . . . 38 ALA N . 7221 1 39 . 1 1 39 39 ALA H H 1 7.635 0.02 . 1 . . . . 39 ALA HN . 7221 1 40 . 1 1 40 40 ARG H H 1 8.700 0.02 . 1 . . . . 40 ARG HN . 7221 1 41 . 1 1 40 40 ARG HE H 1 9.150 0.02 . 1 . . . . 40 ARG HE . 7221 1 42 . 1 1 40 40 ARG N N 15 123.742 0.002 . 1 . . . . 40 ARG N . 7221 1 43 . 1 1 42 42 ILE H H 1 7.289 0.02 . 1 . . . . 42 ILE HN . 7221 1 44 . 1 1 44 44 PHE H H 1 8.108 0.02 . 1 . . . . 44 PHE HN . 7221 1 45 . 1 1 47 47 CYS H H 1 8.663 0.02 . 1 . . . . 47 CYS HN . 7221 1 46 . 1 1 47 47 CYS N N 15 127.510 0.002 . 1 . . . . 47 CYS N . 7221 1 47 . 1 1 48 48 ALA N N 15 120.607 0.002 . 1 . . . . 48 ALA N . 7221 1 48 . 1 1 49 49 ALA H H 1 8.452 0.02 . 1 . . . . 49 ALA HN . 7221 1 49 . 1 1 49 49 ALA N N 15 130.949 0.002 . 1 . . . . 49 ALA N . 7221 1 50 . 1 1 50 50 GLY H H 1 8.769 0.02 . 1 . . . . 50 GLY HN . 7221 1 51 . 1 1 52 52 MET H H 1 9.141 0.02 . 1 . . . . 52 MET HN . 7221 1 52 . 1 1 52 52 MET N N 15 119.027 0.002 . 1 . . . . 52 MET N . 7221 1 53 . 1 1 54 54 LYS H H 1 8.848 0.02 . 1 . . . . 54 LYS HN . 7221 1 54 . 1 1 56 56 ARG HE H 1 7.876 0.02 . 1 . . . . 56 ARG HE . 7221 1 55 . 1 1 69 69 GLY N N 15 113.465 0.002 . 1 . . . . 69 GLY N . 7221 1 56 . 1 1 70 70 PHE N N 15 112.375 0.002 . 1 . . . . 70 PHE N . 7221 1 57 . 1 1 71 71 GLY H H 1 7.479 0.02 . 1 . . . . 71 GLY HN . 7221 1 58 . 1 1 72 72 LYS H H 1 7.041 0.02 . 1 . . . . 72 LYS HN . 7221 1 59 . 1 1 74 74 GLY N N 15 108.973 0.002 . 1 . . . . 74 GLY N . 7221 1 60 . 1 1 77 77 ASP H H 1 8.133 0.02 . 1 . . . . 77 ASP HN . 7221 1 61 . 1 1 81 81 ARG HE H 1 9.792 0.02 . 1 . . . . 81 ARG HE . 7221 1 62 . 1 1 90 90 ALA N N 15 120.912 0.002 . 1 . . . . 90 ALA N . 7221 1 63 . 1 1 91 91 TYR N N 15 118.590 0.002 . 1 . . . . 91 TYR N . 7221 1 64 . 1 1 94 94 ASN HD21 H 1 7.408 0.02 . 1 . . . . 94 ASN HD21 . 7221 1 65 . 1 1 94 94 ASN HD22 H 1 6.902 0.02 . 1 . . . . 94 ASN HD22 . 7221 1 66 . 1 1 94 94 ASN N N 15 124.785 0.002 . 1 . . . . 94 ASN N . 7221 1 67 . 1 1 94 94 ASN ND2 N 15 113.627 0.002 . 1 . . . . 94 ASN ND2 . 7221 1 68 . 1 1 96 96 HIS H H 1 8.381 0.02 . 1 . . . . 96 HIS HN . 7221 1 69 . 1 1 96 96 HIS N N 15 116.073 0.002 . 1 . . . . 96 HIS N . 7221 1 70 . 1 1 97 97 ALA H H 1 7.561 0.02 . 1 . . . . 97 ALA HN . 7221 1 71 . 1 1 98 98 LYS H H 1 8.130 0.02 . 1 . . . . 98 LYS HN . 7221 1 72 . 1 1 98 98 LYS N N 15 125.980 0.002 . 1 . . . . 98 LYS N . 7221 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL H H 1 8.523 0.02 . 1 . . . . 2 VAL HN . 7221 2 2 . 1 1 2 2 VAL N N 15 122.900 0.002 . 1 . . . . 2 VAL N . 7221 2 3 . 1 1 3 3 TYR H H 1 8.760 0.02 . 1 . . . . 3 TYR HN . 7221 2 4 . 1 1 3 3 TYR N N 15 120.229 0.002 . 1 . . . . 3 TYR N . 7221 2 5 . 1 1 4 4 HIS H H 1 9.471 0.02 . 1 . . . . 4 HIS HN . 7221 2 6 . 1 1 4 4 HIS N N 15 121.934 0.002 . 1 . . . . 4 HIS N . 7221 2 7 . 1 1 5 5 ARG H H 1 8.822 0.02 . 1 . . . . 5 ARG HN . 7221 2 8 . 1 1 5 5 ARG HE H 1 8.370 0.02 . 1 . . . . 5 ARG HE . 7221 2 9 . 1 1 6 6 GLU H H 1 8.282 0.02 . 1 . . . . 6 GLU HN . 7221 2 10 . 1 1 7 7 ALA H H 1 8.638 0.02 . 1 . . . . 7 ALA HN . 7221 2 11 . 1 1 7 7 ALA N N 15 123.278 0.002 . 1 . . . . 7 ALA N . 7221 2 12 . 1 1 10 10 GLY N N 15 109.241 0.002 . 1 . . . . 10 GLY N . 7221 2 13 . 1 1 11 11 LYS H H 1 8.145 0.02 . 1 . . . . 11 LYS HN . 7221 2 14 . 1 1 12 12 TYR H H 1 9.743 0.02 . 1 . . . . 12 TYR HN . 7221 2 15 . 1 1 12 12 TYR N N 15 122.547 0.002 . 1 . . . . 12 TYR N . 7221 2 16 . 1 1 13 13 LYS H H 1 8.410 0.02 . 1 . . . . 13 LYS HN . 7221 2 17 . 1 1 14 14 LEU H H 1 9.488 0.02 . 1 . . . . 14 LEU HN . 7221 2 18 . 1 1 14 14 LEU N N 15 122.661 0.002 . 1 . . . . 14 LEU N . 7221 2 19 . 1 1 15 15 THR H H 1 8.351 0.02 . 1 . . . . 15 THR HN . 7221 2 20 . 1 1 15 15 THR N N 15 115.439 0.002 . 1 . . . . 15 THR N . 7221 2 21 . 1 1 18 18 GLU N N 15 117.164 0.002 . 1 . . . . 18 GLU N . 7221 2 22 . 1 1 20 20 LYS H H 1 8.197 0.02 . 1 . . . . 20 LYS HN . 7221 2 23 . 1 1 21 21 ALA H H 1 7.382 0.02 . 1 . . . . 21 ALA HN . 7221 2 24 . 1 1 21 21 ALA N N 15 118.048 0.002 . 1 . . . . 21 ALA N . 7221 2 25 . 1 1 25 25 PHE H H 1 8.840 0.02 . 1 . . . . 25 PHE HN . 7221 2 26 . 1 1 27 27 GLY H H 1 7.796 0.02 . 1 . . . . 27 GLY HN . 7221 2 27 . 1 1 28 28 GLY H H 1 7.726 0.02 . 1 . . . . 28 GLY HN . 7221 2 28 . 1 1 28 28 GLY N N 15 108.912 0.002 . 1 . . . . 28 GLY N . 7221 2 29 . 1 1 29 29 HIS H H 1 8.463 0.02 . 1 . . . . 29 HIS HN . 7221 2 30 . 1 1 29 29 HIS N N 15 115.720 0.002 . 1 . . . . 29 HIS N . 7221 2 31 . 1 1 30 30 LEU H H 1 9.399 0.02 . 1 . . . . 30 LEU HN . 7221 2 32 . 1 1 30 30 LEU N N 15 124.197 0.002 . 1 . . . . 30 LEU N . 7221 2 33 . 1 1 34 34 LYS N N 15 116.779 0.002 . 1 . . . . 34 LYS N . 7221 2 34 . 1 1 35 35 GLN HE21 H 1 5.320 0.02 . 1 . . . . 35 GLN HE21 . 7221 2 35 . 1 1 35 35 GLN HE22 H 1 6.733 0.02 . 1 . . . . 35 GLN HE22 . 7221 2 36 . 1 1 35 35 GLN NE2 N 15 107.253 0.002 . 1 . . . . 35 GLN NE2 . 7221 2 37 . 1 1 37 37 GLU N N 15 120.066 0.002 . 1 . . . . 37 GLU N . 7221 2 38 . 1 1 38 38 ALA N N 15 121.658 0.002 . 1 . . . . 38 ALA N . 7221 2 39 . 1 1 39 39 ALA H H 1 7.614 0.02 . 1 . . . . 39 ALA HN . 7221 2 40 . 1 1 40 40 ARG H H 1 9.150 0.02 . 1 . . . . 40 ARG HN . 7221 2 41 . 1 1 40 40 ARG HE H 1 8.727 0.02 . 1 . . . . 40 ARG HE . 7221 2 42 . 1 1 40 40 ARG N N 15 123.983 0.002 . 1 . . . . 40 ARG N . 7221 2 43 . 1 1 42 42 ILE H H 1 7.295 0.02 . 1 . . . . 42 ILE HN . 7221 2 44 . 1 1 44 44 PHE H H 1 8.103 0.02 . 1 . . . . 44 PHE HN . 7221 2 45 . 1 1 47 47 CYS H H 1 8.663 0.02 . 1 . . . . 47 CYS HN . 7221 2 46 . 1 1 47 47 CYS N N 15 127.522 0.002 . 1 . . . . 47 CYS N . 7221 2 47 . 1 1 48 48 ALA N N 15 120.595 0.002 . 1 . . . . 48 ALA N . 7221 2 48 . 1 1 49 49 ALA H H 1 8.435 0.02 . 1 . . . . 49 ALA HN . 7221 2 49 . 1 1 49 49 ALA N N 15 130.913 0.002 . 1 . . . . 49 ALA N . 7221 2 50 . 1 1 50 50 GLY H H 1 8.766 0.02 . 1 . . . . 50 GLY HN . 7221 2 51 . 1 1 52 52 MET H H 1 9.148 0.02 . 1 . . . . 52 MET HN . 7221 2 52 . 1 1 52 52 MET N N 15 119.017 0.002 . 1 . . . . 52 MET N . 7221 2 53 . 1 1 54 54 LYS H H 1 8.863 0.02 . 1 . . . . 54 LYS HN . 7221 2 54 . 1 1 56 56 ARG HE H 1 7.895 0.02 . 1 . . . . 56 ARG HE . 7221 2 55 . 1 1 69 69 GLY N N 15 113.465 0.002 . 1 . . . . 69 GLY N . 7221 2 56 . 1 1 70 70 PHE N N 15 112.145 0.002 . 1 . . . . 70 PHE N . 7221 2 57 . 1 1 71 71 GLY H H 1 7.457 0.02 . 1 . . . . 71 GLY HN . 7221 2 58 . 1 1 72 72 LYS H H 1 7.028 0.02 . 1 . . . . 72 LYS HN . 7221 2 59 . 1 1 74 74 GLY N N 15 109.048 0.002 . 1 . . . . 74 GLY N . 7221 2 60 . 1 1 77 77 ASP H H 1 8.098 0.02 . 1 . . . . 77 ASP HN . 7221 2 61 . 1 1 81 81 ARG HE H 1 9.792 0.02 . 1 . . . . 81 ARG HE . 7221 2 62 . 1 1 90 90 ALA N N 15 120.969 0.002 . 1 . . . . 90 ALA N . 7221 2 63 . 1 1 91 91 TYR N N 15 118.569 0.002 . 1 . . . . 91 TYR N . 7221 2 64 . 1 1 94 94 ASN HD21 H 1 7.408 0.02 . 1 . . . . 94 ASN HD21 . 7221 2 65 . 1 1 94 94 ASN HD22 H 1 6.917 0.02 . 1 . . . . 94 ASN HD22 . 7221 2 66 . 1 1 94 94 ASN N N 15 24.785 0.002 . 1 . . . . 94 ASN N . 7221 2 67 . 1 1 94 94 ASN ND2 N 15 113.627 0.002 . 1 . . . . 94 ASN ND2 . 7221 2 68 . 1 1 96 96 HIS H H 1 8.395 0.02 . 1 . . . . 96 HIS HN . 7221 2 69 . 1 1 96 96 HIS N N 15 115.992 0.002 . 1 . . . . 96 HIS N . 7221 2 70 . 1 1 97 97 ALA H H 1 7.525 0.02 . 1 . . . . 97 ALA HN . 7221 2 71 . 1 1 98 98 LYS H H 1 8.105 0.02 . 1 . . . . 98 LYS HN . 7221 2 72 . 1 1 98 98 LYS N N 15 126.414 0.002 . 1 . . . . 98 LYS N . 7221 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 3 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.900 0.002 . 1 . . . . 2 VAL N . 7221 3 2 . 1 1 2 2 VAL H H 1 8.523 0.02 . 1 . . . . 2 VAL HN . 7221 3 3 . 1 1 3 3 TYR N N 15 120.229 0.002 . 1 . . . . 3 TYR N . 7221 3 4 . 1 1 3 3 TYR H H 1 8.752 0.02 . 1 . . . . 3 TYR HN . 7221 3 5 . 1 1 4 4 HIS N N 15 120.934 0.002 . 1 . . . . 4 HIS N . 7221 3 6 . 1 1 4 4 HIS H H 1 9.467 0.02 . 1 . . . . 4 HIS HN . 7221 3 7 . 1 1 5 5 ARG H H 1 8.831 0.02 . 1 . . . . 5 ARG HN . 7221 3 8 . 1 1 5 5 ARG HE H 1 8.515 0.02 . 1 . . . . 5 ARG HE . 7221 3 9 . 1 1 6 6 GLU H H 1 8.282 0.02 . 1 . . . . 6 GLU HN . 7221 3 10 . 1 1 7 7 ALA N N 15 123.368 0.002 . 1 . . . . 7 ALA N . 7221 3 11 . 1 1 7 7 ALA H H 1 8.663 0.02 . 1 . . . . 7 ALA HN . 7221 3 12 . 1 1 10 10 GLY N N 15 109.278 0.002 . 1 . . . . 10 GLY N . 7221 3 13 . 1 1 11 11 LYS H H 1 8.134 0.02 . 1 . . . . 11 LYS HN . 7221 3 14 . 1 1 12 12 TYR N N 15 122.617 0.002 . 1 . . . . 12 TYR N . 7221 3 15 . 1 1 12 12 TYR H H 1 9.763 0.02 . 1 . . . . 12 TYR HN . 7221 3 16 . 1 1 13 13 LYS H H 1 8.417 0.02 . 1 . . . . 13 LYS HN . 7221 3 17 . 1 1 14 14 LEU N N 15 122.792 0.002 . 1 . . . . 14 LEU N . 7221 3 18 . 1 1 14 14 LEU H H 1 9.500 0.02 . 1 . . . . 14 LEU HN . 7221 3 19 . 1 1 15 15 THR N N 15 115.552 0.002 . 1 . . . . 15 THR N . 7221 3 20 . 1 1 15 15 THR H H 1 8.427 0.02 . 1 . . . . 15 THR HN . 7221 3 21 . 1 1 18 18 GLU N N 15 117.289 0.002 . 1 . . . . 18 GLU N . 7221 3 22 . 1 1 20 20 LYS H H 1 8.231 0.02 . 1 . . . . 20 LYS HN . 7221 3 23 . 1 1 21 21 ALA N N 15 117.919 0.002 . 1 . . . . 21 ALA N . 7221 3 24 . 1 1 21 21 ALA H H 1 7.401 0.02 . 1 . . . . 21 ALA HN . 7221 3 25 . 1 1 25 25 PHE H H 1 8.859 0.02 . 1 . . . . 25 PHE HN . 7221 3 26 . 1 1 27 27 GLY H H 1 7.774 0.02 . 1 . . . . 27 GLY HN . 7221 3 27 . 1 1 28 28 GLY N N 15 109.095 0.002 . 1 . . . . 28 GLY N . 7221 3 28 . 1 1 28 28 GLY H H 1 7.742 0.02 . 1 . . . . 28 GLY HN . 7221 3 29 . 1 1 29 29 HIS N N 15 115.720 0.002 . 1 . . . . 29 HIS N . 7221 3 30 . 1 1 29 29 HIS H H 1 8.463 0.02 . 1 . . . . 29 HIS HN . 7221 3 31 . 1 1 30 30 LEU N N 15 124.171 0.002 . 1 . . . . 30 LEU N . 7221 3 32 . 1 1 30 30 LEU H H 1 9.399 0.02 . 1 . . . . 30 LEU HN . 7221 3 33 . 1 1 34 34 LYS N N 15 116.691 0.002 . 1 . . . . 34 LYS N . 7221 3 34 . 1 1 35 35 GLN NE2 N 15 107.222 0.002 . 1 . . . . 35 GLN NE2 . 7221 3 35 . 1 1 35 35 GLN HE21 H 1 6.733 0.02 . 1 . . . . 35 GLN HE21 . 7221 3 36 . 1 1 35 35 GLN HE22 H 1 5.314 0.02 . 1 . . . . 35 GLN HE22 . 7221 3 37 . 1 1 37 37 GLU N N 15 120.066 0.002 . 1 . . . . 37 GLU N . 7221 3 38 . 1 1 38 38 ALA N N 15 121.558 0.002 . 1 . . . . 38 ALA N . 7221 3 39 . 1 1 39 39 ALA H H 1 7.594 0.02 . 1 . . . . 39 ALA HN . 7221 3 40 . 1 1 40 40 ARG N N 15 124.193 0.002 . 1 . . . . 40 ARG N . 7221 3 41 . 1 1 40 40 ARG H H 1 8.754 0.02 . 1 . . . . 40 ARG HN . 7221 3 42 . 1 1 40 40 ARG HE H 1 9.150 0.02 . 1 . . . . 40 ARG H . 7221 3 43 . 1 1 42 42 ILE H H 1 7.299 0.02 . 1 . . . . 42 ILE HN . 7221 3 44 . 1 1 44 44 PHE H H 1 8.093 0.02 . 1 . . . . 44 PHE HN . 7221 3 45 . 1 1 47 47 CYS N N 15 127.486 0.002 . 1 . . . . 47 CYS N . 7221 3 46 . 1 1 47 47 CYS H H 1 8.663 0.02 . 1 . . . . 47 CYS HN . 7221 3 47 . 1 1 48 48 ALA N N 15 120.571 0.002 . 1 . . . . 48 ALA N . 7221 3 48 . 1 1 49 49 ALA N N 15 130.913 0.002 . 1 . . . . 49 ALA N . 7221 3 49 . 1 1 49 49 ALA H H 1 8.418 0.02 . 1 . . . . 49 ALA HN . 7221 3 50 . 1 1 50 50 GLY H H 1 8.765 0.02 . 1 . . . . 50 GLY HN . 7221 3 51 . 1 1 52 52 MET N N 15 119.017 0.002 . 1 . . . . 52 MET N . 7221 3 52 . 1 1 52 52 MET H H 1 9.148 0.02 . 1 . . . . 52 MET HN . 7221 3 53 . 1 1 54 54 LYS H H 1 8.879 0.02 . 1 . . . . 54 LYS HN . 7221 3 54 . 1 1 56 56 ARG HE H 1 7.913 0.02 . 1 . . . . 56 ARG HE . 7221 3 55 . 1 1 69 69 GLY N N 15 113.671 0.002 . 1 . . . . 69 GLY N . 7221 3 56 . 1 1 70 70 PHE N N 15 111.950 0.002 . 1 . . . . 70 PHE N . 7221 3 57 . 1 1 71 71 GLY H H 1 7.433 0.02 . 1 . . . . 71 GLY HN . 7221 3 58 . 1 1 72 72 LYS H H 1 7.011 0.02 . 1 . . . . 72 LYS HN . 7221 3 59 . 1 1 74 74 GLY N N 15 109.170 0.002 . 1 . . . . 74 GLY N . 7221 3 60 . 1 1 77 77 ASP H H 1 8.059 0.02 . 1 . . . . 77 ASP HN . 7221 3 61 . 1 1 81 81 ARG HE H 1 9.845 0.02 . 1 . . . . 81 ARG HE . 7221 3 62 . 1 1 90 90 ALA N N 15 120.983 0.002 . 1 . . . . 90 ALA N . 7221 3 63 . 1 1 91 91 TYR N N 15 118.516 0.002 . 1 . . . . 91 TYR N . 7221 3 64 . 1 1 94 94 ASN N N 15 124.732 0.002 . 1 . . . . 94 ASN N . 7221 3 65 . 1 1 94 94 ASN ND2 N 15 113.627 0.002 . 1 . . . . 94 ASN ND2 . 7221 3 66 . 1 1 94 94 ASN HD21 H 1 7.408 0.02 . 1 . . . . 94 ASN HD21 . 7221 3 67 . 1 1 94 94 ASN HD22 H 1 6.917 0.02 . 1 . . . . 94 ASN HD22 . 7221 3 68 . 1 1 96 96 HIS N N 15 115.962 0.002 . 1 . . . . 96 HIS N . 7221 3 69 . 1 1 96 96 HIS H H 1 8.406 0.02 . 1 . . . . 96 HIS HN . 7221 3 70 . 1 1 97 97 ALA H H 1 7.494 0.02 . 1 . . . . 97 ALA HN . 7221 3 71 . 1 1 98 98 LYS H H 1 8.087 0.02 . 1 . . . . 98 LYS HN . 7221 3 72 . 1 1 98 98 LYS N N 15 126.818 0.002 . 1 . . . . 98 LYS N . 7221 3 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_4 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 4 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_4 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 4 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.900 0.002 . 1 . . . . 2 VAL N . 7221 4 2 . 1 1 2 2 VAL H H 1 8.523 0.02 . 1 . . . . 2 VAL HN . 7221 4 3 . 1 1 3 3 TYR N N 15 120.229 0.002 . 1 . . . . 3 TYR N . 7221 4 4 . 1 1 3 3 TYR H H 1 8.756 0.02 . 1 . . . . 3 TYR HN . 7221 4 5 . 1 1 4 4 HIS N N 15 120.934 0.002 . 1 . . . . 4 HIS N . 7221 4 6 . 1 1 4 4 HIS H H 1 9.470 0.02 . 1 . . . . 4 HIS HN . 7221 4 7 . 1 1 5 5 ARG H H 1 8.841 0.02 . 1 . . . . 5 ARG HN . 7221 4 8 . 1 1 5 5 ARG HE H 1 8.633 0.02 . 1 . . . . 5 ARG HE . 7221 4 9 . 1 1 6 6 GLU H H 1 8.287 0.02 . 1 . . . . 6 GLU HN . 7221 4 10 . 1 1 7 7 ALA N N 15 123.409 0.002 . 1 . . . . 7 ALA N . 7221 4 11 . 1 1 7 7 ALA H H 1 8.687 0.02 . 1 . . . . 7 ALA HN . 7221 4 12 . 1 1 10 10 GLY N N 15 109.363 0.002 . 1 . . . . 10 GLY N . 7221 4 13 . 1 1 11 11 LYS H H 1 8.127 0.02 . 1 . . . . 11 LYS HN . 7221 4 14 . 1 1 12 12 TYR N N 15 122.669 0.002 . 1 . . . . 12 TYR N . 7221 4 15 . 1 1 12 12 TYR H H 1 9.783 0.02 . 1 . . . . 12 TYR HN . 7221 4 16 . 1 1 13 13 LYS H H 1 8.430 0.02 . 1 . . . . 13 LYS HN . 7221 4 17 . 1 1 14 14 LEU N N 15 122.900 0.002 . 1 . . . . 14 LEU N . 7221 4 18 . 1 1 14 14 LEU H H 1 9.511 0.02 . 1 . . . . 14 LEU HN . 7221 4 19 . 1 1 15 15 THR N N 15 115.729 0.002 . 1 . . . . 15 THR N . 7221 4 20 . 1 1 15 15 THR H H 1 8.534 0.02 . 1 . . . . 15 THR HN . 7221 4 21 . 1 1 18 18 GLU N N 15 117.383 0.002 . 1 . . . . 18 GLU N . 7221 4 22 . 1 1 20 20 LYS H H 1 8.252 0.02 . 1 . . . . 20 LYS HN . 7221 4 23 . 1 1 21 21 ALA N N 15 117.833 0.002 . 1 . . . . 21 ALA N . 7221 4 24 . 1 1 21 21 ALA H H 1 7.420 0.02 . 1 . . . . 21 ALA HN . 7221 4 25 . 1 1 25 25 PHE H H 1 8.914 0.02 . 1 . . . . 25 PHE HN . 7221 4 26 . 1 1 27 27 GLY H H 1 7.764 0.02 . 1 . . . . 27 GLY HN . 7221 4 27 . 1 1 28 28 GLY N N 15 109.205 0.002 . 1 . . . . 28 GLY N . 7221 4 28 . 1 1 28 28 GLY H H 1 7.760 0.02 . 1 . . . . 28 GLY HN . 7221 4 29 . 1 1 29 29 HIS N N 15 115.718 0.002 . 1 . . . . 29 HIS N . 7221 4 30 . 1 1 29 29 HIS H H 1 8.463 0.02 . 1 . . . . 29 HIS HN . 7221 4 31 . 1 1 30 30 LEU N N 15 124.132 0.002 . 1 . . . . 30 LEU N . 7221 4 32 . 1 1 30 30 LEU H H 1 9.399 0.02 . 1 . . . . 30 LEU HN . 7221 4 33 . 1 1 34 34 LYS N N 15 116.605 0.002 . 1 . . . . 34 LYS N . 7221 4 34 . 1 1 35 35 GLN NE2 N 15 107.230 0.002 . 1 . . . . 35 GLN NE2 . 7221 4 35 . 1 1 35 35 GLN HE21 H 1 6.733 0.02 . 1 . . . . 35 GLN HE21 . 7221 4 36 . 1 1 35 35 GLN HE22 H 1 5.315 0.02 . 1 . . . . 35 GLN HE22 . 7221 4 37 . 1 1 37 37 GLU N N 15 120.189 0.002 . 1 . . . . 37 GLU N . 7221 4 38 . 1 1 38 38 ALA N N 15 121.502 0.002 . 1 . . . . 38 ALA N . 7221 4 39 . 1 1 39 39 ALA H H 1 7.591 0.02 . 1 . . . . 39 ALA HN . 7221 4 40 . 1 1 40 40 ARG N N 15 124.413 0.002 . 1 . . . . 40 ARG N . 7221 4 41 . 1 1 40 40 ARG H H 1 8.776 0.02 . 1 . . . . 40 ARG HN . 7221 4 42 . 1 1 40 40 ARG HE H 1 9.271 0.02 . 1 . . . . 40 ARG H . 7221 4 43 . 1 1 42 42 ILE H H 1 7.308 0.02 . 1 . . . . 42 ILE HN . 7221 4 44 . 1 1 44 44 PHE H H 1 8.085 0.02 . 1 . . . . 44 PHE HN . 7221 4 45 . 1 1 47 47 CYS N N 15 127.461 0.002 . 1 . . . . 47 CYS N . 7221 4 46 . 1 1 47 47 CYS H H 1 8.663 0.02 . 1 . . . . 47 CYS HN . 7221 4 47 . 1 1 48 48 ALA N N 15 120.595 0.002 . 1 . . . . 48 ALA N . 7221 4 48 . 1 1 49 49 ALA N N 15 130.900 0.002 . 1 . . . . 49 ALA N . 7221 4 49 . 1 1 49 49 ALA H H 1 8.406 0.02 . 1 . . . . 49 ALA HN . 7221 4 50 . 1 1 50 50 GLY H H 1 8.765 0.02 . 1 . . . . 50 GLY HN . 7221 4 51 . 1 1 52 52 MET N N 15 118.962 0.002 . 1 . . . . 52 MET N . 7221 4 52 . 1 1 52 52 MET H H 1 9.155 0.02 . 1 . . . . 52 MET HN . 7221 4 53 . 1 1 54 54 LYS H H 1 8.893 0.02 . 1 . . . . 54 LYS HN . 7221 4 54 . 1 1 56 56 ARG HE H 1 7.916 0.02 . 1 . . . . 56 ARG HE . 7221 4 55 . 1 1 69 69 GLY N N 15 113.892 0.002 . 1 . . . . 69 GLY N . 7221 4 56 . 1 1 70 70 PHE N N 15 111.821 0.002 . 1 . . . . 70 PHE N . 7221 4 57 . 1 1 71 71 GLY H H 1 7.419 0.02 . 1 . . . . 71 GLY HN . 7221 4 58 . 1 1 72 72 LYS H H 1 7.004 0.02 . 1 . . . . 72 LYS HN . 7221 4 59 . 1 1 74 74 GLY N N 15 109.275 0.002 . 1 . . . . 74 GLY N . 7221 4 60 . 1 1 77 77 ASP H H 1 8.047 0.02 . 1 . . . . 77 ASP HN . 7221 4 61 . 1 1 81 81 ARG HE H 1 9.889 0.02 . 1 . . . . 81 ARG HE . 7221 4 62 . 1 1 90 90 ALA N N 15 120.997 0.002 . 1 . . . . 90 ALA N . 7221 4 63 . 1 1 91 91 TYR N N 15 118.516 0.002 . 1 . . . . 91 TYR N . 7221 4 64 . 1 1 94 94 ASN N N 15 124.743 0.002 . 1 . . . . 94 ASN N . 7221 4 65 . 1 1 94 94 ASN ND2 N 15 113.627 0.002 . 1 . . . . 94 ASN ND2 . 7221 4 66 . 1 1 94 94 ASN HD21 H 1 7.408 0.02 . 1 . . . . 94 ASN HD21 . 7221 4 67 . 1 1 94 94 ASN HD22 H 1 6.928 0.02 . 1 . . . . 94 ASN HD22 . 7221 4 68 . 1 1 96 96 HIS N N 15 115.926 0.002 . 1 . . . . 96 HIS N . 7221 4 69 . 1 1 96 96 HIS H H 1 8.420 0.02 . 1 . . . . 96 HIS HN . 7221 4 70 . 1 1 97 97 ALA H H 1 7.475 0.02 . 1 . . . . 97 ALA HN . 7221 4 71 . 1 1 98 98 LYS H H 1 8.081 0.02 . 1 . . . . 98 LYS HN . 7221 4 72 . 1 1 98 98 LYS N N 15 127.125 0.002 . 1 . . . . 98 LYS N . 7221 4 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_5 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_5 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 5 _Assigned_chem_shift_list.Sample_condition_list_ID 5 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_5 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 5 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.900 0.002 . 1 . . . . 2 VAL N . 7221 5 2 . 1 1 2 2 VAL H H 1 8.523 0.02 . 1 . . . . 2 VAL HN . 7221 5 3 . 1 1 3 3 TYR N N 15 120.229 0.002 . 1 . . . . 3 TYR N . 7221 5 4 . 1 1 3 3 TYR H H 1 8.751 0.02 . 1 . . . . 3 TYR HN . 7221 5 5 . 1 1 4 4 HIS N N 15 120.909 0.002 . 1 . . . . 4 HIS N . 7221 5 6 . 1 1 4 4 HIS H H 1 9.459 0.02 . 1 . . . . 4 HIS HN . 7221 5 7 . 1 1 5 5 ARG H H 1 8.836 0.02 . 1 . . . . 5 ARG HN . 7221 5 8 . 1 1 5 5 ARG HE H 1 8.663 0.02 . 1 . . . . 5 ARG HE . 7221 5 9 . 1 1 6 6 GLU H H 1 8.278 0.02 . 1 . . . . 6 GLU HN . 7221 5 10 . 1 1 7 7 ALA N N 15 123.465 0.002 . 1 . . . . 7 ALA N . 7221 5 11 . 1 1 7 7 ALA H H 1 8.708 0.02 . 1 . . . . 7 ALA HN . 7221 5 12 . 1 1 10 10 GLY N N 15 109.400 0.002 . 1 . . . . 10 GLY N . 7221 5 13 . 1 1 11 11 LYS H H 1 8.108 0.02 . 1 . . . . 11 LYS HN . 7221 5 14 . 1 1 12 12 TYR N N 15 122.728 0.002 . 1 . . . . 12 TYR N . 7221 5 15 . 1 1 12 12 TYR H H 1 9.797 0.02 . 1 . . . . 12 TYR HN . 7221 5 16 . 1 1 13 13 LYS H H 1 8.435 0.02 . 1 . . . . 13 LYS HN . 7221 5 17 . 1 1 14 14 LEU N N 15 122.991 0.002 . 1 . . . . 14 LEU N . 7221 5 18 . 1 1 14 14 LEU H H 1 9.520 0.02 . 1 . . . . 14 LEU HN . 7221 5 19 . 1 1 15 15 THR N N 15 115.814 0.002 . 1 . . . . 15 THR N . 7221 5 20 . 1 1 15 15 THR H H 1 8.603 0.02 . 1 . . . . 15 THR HN . 7221 5 21 . 1 1 18 18 GLU N N 15 117.464 0.002 . 1 . . . . 18 GLU N . 7221 5 22 . 1 1 20 20 LYS H H 1 8.278 0.02 . 1 . . . . 20 LYS HN . 7221 5 23 . 1 1 21 21 ALA N N 15 117.760 0.002 . 1 . . . . 21 ALA N . 7221 5 24 . 1 1 21 21 ALA H H 1 7.421 0.02 . 1 . . . . 21 ALA HN . 7221 5 25 . 1 1 25 25 PHE H H 1 8.942 0.02 . 1 . . . . 25 PHE HN . 7221 5 26 . 1 1 27 27 GLY H H 1 7.751 0.02 . 1 . . . . 27 GLY HN . 7221 5 27 . 1 1 28 28 GLY N N 15 109.278 0.002 . 1 . . . . 28 GLY N . 7221 5 28 . 1 1 28 28 GLY H H 1 7.769 0.02 . 1 . . . . 28 GLY HN . 7221 5 29 . 1 1 29 29 HIS N N 15 115.799 0.002 . 1 . . . . 29 HIS N . 7221 5 30 . 1 1 29 29 HIS H H 1 8.463 0.02 . 1 . . . . 29 HIS HN . 7221 5 31 . 1 1 30 30 LEU N N 15 124.144 0.002 . 1 . . . . 30 LEU N . 7221 5 32 . 1 1 30 30 LEU H H 1 9.399 0.02 . 1 . . . . 30 LEU HN . 7221 5 33 . 1 1 34 34 LYS N N 15 116.605 0.002 . 1 . . . . 34 LYS N . 7221 5 34 . 1 1 35 35 GLN NE2 N 15 107.179 0.002 . 1 . . . . 35 GLN NE2 . 7221 5 35 . 1 1 35 35 GLN HE21 H 1 6.728 0.02 . 1 . . . . 35 GLN HE21 . 7221 5 36 . 1 1 35 35 GLN HE22 H 1 5.312 0.02 . 1 . . . . 35 GLN HE22 . 7221 5 37 . 1 1 37 37 GLU N N 15 120.376 0.002 . 1 . . . . 37 GLU N . 7221 5 38 . 1 1 38 38 ALA N N 15 121.424 0.002 . 1 . . . . 38 ALA N . 7221 5 39 . 1 1 39 39 ALA H H 1 7.568 0.02 . 1 . . . . 39 ALA HN . 7221 5 40 . 1 1 40 40 ARG N N 15 124.547 0.002 . 1 . . . . 40 ARG N . 7221 5 41 . 1 1 40 40 ARG H H 1 8.794 0.02 . 1 . . . . 40 ARG HN . 7221 5 42 . 1 1 40 40 ARG HE H 1 9.366 0.02 . 1 . . . . 40 ARG H . 7221 5 43 . 1 1 42 42 ILE H H 1 7.308 0.02 . 1 . . . . 42 ILE HN . 7221 5 44 . 1 1 44 44 PHE H H 1 8.075 0.02 . 1 . . . . 44 PHE HN . 7221 5 45 . 1 1 47 47 CYS N N 15 127.425 0.002 . 1 . . . . 47 CYS N . 7221 5 46 . 1 1 47 47 CYS H H 1 8.663 0.02 . 1 . . . . 47 CYS HN . 7221 5 47 . 1 1 48 48 ALA N N 15 120.595 0.002 . 1 . . . . 48 ALA N . 7221 5 48 . 1 1 49 49 ALA N N 15 130.852 0.002 . 1 . . . . 49 ALA N . 7221 5 49 . 1 1 49 49 ALA H H 1 8.393 0.02 . 1 . . . . 49 ALA HN . 7221 5 50 . 1 1 50 50 GLY H H 1 8.763 0.02 . 1 . . . . 50 GLY HN . 7221 5 51 . 1 1 52 52 MET N N 15 118.996 0.002 . 1 . . . . 52 MET N . 7221 5 52 . 1 1 52 52 MET H H 1 9.151 0.02 . 1 . . . . 52 MET HN . 7221 5 53 . 1 1 54 54 LYS H H 1 8.898 0.02 . 1 . . . . 54 LYS HN . 7221 5 54 . 1 1 56 56 ARG HE H 1 7.933 0.02 . 1 . . . . 56 ARG HE . 7221 5 55 . 1 1 69 69 GLY N N 15 113.994 0.002 . 1 . . . . 69 GLY N . 7221 5 56 . 1 1 70 70 PHE N N 15 111.685 0.002 . 1 . . . . 70 PHE N . 7221 5 57 . 1 1 71 71 GLY H H 1 7.406 0.02 . 1 . . . . 71 GLY HN . 7221 5 58 . 1 1 72 72 LYS H H 1 6.990 0.02 . 1 . . . . 72 LYS HN . 7221 5 59 . 1 1 74 74 GLY N N 15 109.375 0.002 . 1 . . . . 74 GLY N . 7221 5 60 . 1 1 77 77 ASP H H 1 8.022 0.02 . 1 . . . . 77 ASP HN . 7221 5 61 . 1 1 81 81 ARG HE H 1 9.883 0.02 . 1 . . . . 81 ARG HE . 7221 5 62 . 1 1 90 90 ALA N N 15 121.020 0.002 . 1 . . . . 90 ALA N . 7221 5 63 . 1 1 91 91 TYR N N 15 118.489 0.002 . 1 . . . . 91 TYR N . 7221 5 64 . 1 1 94 94 ASN N N 15 124.732 0.002 . 1 . . . . 94 ASN N . 7221 5 65 . 1 1 94 94 ASN ND2 N 15 113.627 0.002 . 1 . . . . 94 ASN ND2 . 7221 5 66 . 1 1 94 94 ASN HD21 H 1 7.408 0.02 . 1 . . . . 94 ASN HD21 . 7221 5 67 . 1 1 94 94 ASN HD22 H 1 6.919 0.02 . 1 . . . . 94 ASN HD22 . 7221 5 68 . 1 1 96 96 HIS N N 15 115.926 0.002 . 1 . . . . 96 HIS N . 7221 5 69 . 1 1 96 96 HIS H H 1 8.420 0.02 . 1 . . . . 96 HIS HN . 7221 5 70 . 1 1 97 97 ALA H H 1 7.465 0.02 . 1 . . . . 97 ALA HN . 7221 5 71 . 1 1 98 98 LYS H H 1 8.069 0.02 . 1 . . . . 98 LYS HN . 7221 5 72 . 1 1 98 98 LYS N N 15 127.271 0.002 . 1 . . . . 98 LYS N . 7221 5 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_6 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_6 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 6 _Assigned_chem_shift_list.Sample_condition_list_ID 6 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_6 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 6 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.900 0.002 . 1 . . . . 2 VAL N . 7221 6 2 . 1 1 2 2 VAL H H 1 8.528 0.02 . 1 . . . . 2 VAL HN . 7221 6 3 . 1 1 3 3 TYR N N 15 120.229 0.002 . 1 . . . . 3 TYR N . 7221 6 4 . 1 1 3 3 TYR H H 1 8.751 0.02 . 1 . . . . 3 TYR HN . 7221 6 5 . 1 1 4 4 HIS N N 15 120.897 0.002 . 1 . . . . 4 HIS N . 7221 6 6 . 1 1 4 4 HIS H H 1 9.457 0.02 . 1 . . . . 4 HIS HN . 7221 6 7 . 1 1 5 5 ARG H H 1 8.838 0.02 . 1 . . . . 5 ARG HN . 7221 6 8 . 1 1 5 5 ARG HE H 1 8.714 0.02 . 1 . . . . 5 ARG HE . 7221 6 9 . 1 1 6 6 GLU H H 1 8.263 0.02 . 1 . . . . 6 GLU HN . 7221 6 10 . 1 1 7 7 ALA N N 15 123.522 0.002 . 1 . . . . 7 ALA N . 7221 6 11 . 1 1 7 7 ALA H H 1 8.739 0.02 . 1 . . . . 7 ALA HN . 7221 6 12 . 1 1 10 10 GLY N N 15 109.497 0.002 . 1 . . . . 10 GLY N . 7221 6 13 . 1 1 11 11 LYS H H 1 8.086 0.02 . 1 . . . . 11 LYS HN . 7221 6 14 . 1 1 12 12 TYR N N 15 122.803 0.002 . 1 . . . . 12 TYR N . 7221 6 15 . 1 1 12 12 TYR H H 1 9.814 0.02 . 1 . . . . 12 TYR HN . 7221 6 16 . 1 1 13 13 LYS H H 1 8.449 0.02 . 1 . . . . 13 LYS HN . 7221 6 17 . 1 1 14 14 LEU N N 15 123.132 0.002 . 1 . . . . 14 LEU N . 7221 6 18 . 1 1 14 14 LEU H H 1 9.532 0.02 . 1 . . . . 14 LEU HN . 7221 6 19 . 1 1 15 15 THR N N 15 115.971 0.002 . 1 . . . . 15 THR N . 7221 6 20 . 1 1 15 15 THR H H 1 8.709 0.02 . 1 . . . . 15 THR HN . 7221 6 21 . 1 1 18 18 GLU N N 15 117.598 0.002 . 1 . . . . 18 GLU N . 7221 6 22 . 1 1 20 20 LYS H H 1 8.285 0.02 . 1 . . . . 20 LYS HN . 7221 6 23 . 1 1 21 21 ALA N N 15 117.698 0.002 . 1 . . . . 21 ALA N . 7221 6 24 . 1 1 21 21 ALA H H 1 7.428 0.02 . 1 . . . . 21 ALA HN . 7221 6 25 . 1 1 25 25 PHE H H 1 8.979 0.02 . 1 . . . . 25 PHE HN . 7221 6 26 . 1 1 27 27 GLY H H 1 7.744 0.02 . 1 . . . . 27 GLY HN . 7221 6 27 . 1 1 28 28 GLY N N 15 109.375 0.002 . 1 . . . . 28 GLY N . 7221 6 28 . 1 1 28 28 GLY H H 1 7.779 0.02 . 1 . . . . 28 GLY HN . 7221 6 29 . 1 1 29 29 HIS N N 15 115.912 0.002 . 1 . . . . 29 HIS N . 7221 6 30 . 1 1 29 29 HIS H H 1 8.463 0.02 . 1 . . . . 29 HIS HN . 7221 6 31 . 1 1 30 30 LEU N N 15 124.144 0.002 . 1 . . . . 30 LEU N . 7221 6 32 . 1 1 30 30 LEU H H 1 9.399 0.02 . 1 . . . . 30 LEU HN . 7221 6 33 . 1 1 34 34 LYS N N 15 116.542 0.002 . 1 . . . . 34 LYS N . 7221 6 34 . 1 1 35 35 GLN NE2 N 15 107.179 0.002 . 1 . . . . 35 GLN NE2 . 7221 6 35 . 1 1 35 35 GLN HE21 H 1 6.728 0.02 . 1 . . . . 35 GLN HE21 . 7221 6 36 . 1 1 35 35 GLN HE22 H 1 5.312 0.02 . 1 . . . . 35 GLN HE22 . 7221 6 37 . 1 1 37 37 GLU N N 15 120.480 0.002 . 1 . . . . 37 GLU N . 7221 6 38 . 1 1 38 38 ALA N N 15 121.361 0.002 . 1 . . . . 38 ALA N . 7221 6 39 . 1 1 39 39 ALA H H 1 7.556 0.02 . 1 . . . . 39 ALA HN . 7221 6 40 . 1 1 40 40 ARG N N 15 124.593 0.002 . 1 . . . . 40 ARG N . 7221 6 41 . 1 1 40 40 ARG H H 1 8.806 0.02 . 1 . . . . 40 ARG HN . 7221 6 42 . 1 1 40 40 ARG HE H 1 9.450 0.02 . 1 . . . . 40 ARG H . 7221 6 43 . 1 1 42 42 ILE H H 1 7.311 0.02 . 1 . . . . 42 ILE HN . 7221 6 44 . 1 1 44 44 PHE H H 1 8.068 0.02 . 1 . . . . 44 PHE HN . 7221 6 45 . 1 1 47 47 CYS N N 15 127.400 0.002 . 1 . . . . 47 CYS N . 7221 6 46 . 1 1 47 47 CYS H H 1 8.664 0.02 . 1 . . . . 47 CYS HN . 7221 6 47 . 1 1 48 48 ALA N N 15 120.620 0.002 . 1 . . . . 48 ALA N . 7221 6 48 . 1 1 49 49 ALA N N 15 130.815 0.002 . 1 . . . . 49 ALA N . 7221 6 49 . 1 1 49 49 ALA H H 1 8.379 0.02 . 1 . . . . 49 ALA HN . 7221 6 50 . 1 1 50 50 GLY H H 1 8.762 0.02 . 1 . . . . 50 GLY HN . 7221 6 51 . 1 1 52 52 MET N N 15 118.954 0.002 . 1 . . . . 52 MET N . 7221 6 52 . 1 1 52 52 MET H H 1 9.153 0.02 . 1 . . . . 52 MET HN . 7221 6 53 . 1 1 54 54 LYS H H 1 8.904 0.02 . 1 . . . . 54 LYS HN . 7221 6 54 . 1 1 56 56 ARG HE H 1 7.940 0.02 . 1 . . . . 56 ARG HE . 7221 6 55 . 1 1 69 69 GLY N N 15 114.073 0.002 . 1 . . . . 69 GLY N . 7221 6 56 . 1 1 70 70 PHE N N 15 111.571 0.002 . 1 . . . . 70 PHE N . 7221 6 57 . 1 1 71 71 GLY H H 1 7.395 0.02 . 1 . . . . 71 GLY HN . 7221 6 58 . 1 1 72 72 LYS H H 1 6.980 0.02 . 1 . . . . 72 LYS HN . 7221 6 59 . 1 1 74 74 GLY N N 15 109.511 0.002 . 1 . . . . 74 GLY N . 7221 6 60 . 1 1 77 77 ASP H H 1 8.008 0.02 . 1 . . . . 77 ASP HN . 7221 6 61 . 1 1 81 81 ARG HE H 1 9.893 0.02 . 1 . . . . 81 ARG HE . 7221 6 62 . 1 1 90 90 ALA N N 15 121.020 0.002 . 1 . . . . 90 ALA N . 7221 6 63 . 1 1 91 91 TYR N N 15 118.426 0.002 . 1 . . . . 91 TYR N . 7221 6 64 . 1 1 94 94 ASN N N 15 124.705 0.002 . 1 . . . . 94 ASN N . 7221 6 65 . 1 1 94 94 ASN ND2 N 15 113.627 0.002 . 1 . . . . 94 ASN ND2 . 7221 6 66 . 1 1 94 94 ASN HD21 H 1 7.408 0.02 . 1 . . . . 94 ASN HD21 . 7221 6 67 . 1 1 94 94 ASN HD22 H 1 6.920 0.02 . 1 . . . . 94 ASN HD22 . 7221 6 68 . 1 1 96 96 HIS N N 15 115.948 0.002 . 1 . . . . 96 HIS N . 7221 6 69 . 1 1 96 96 HIS H H 1 8.420 0.02 . 1 . . . . 96 HIS HN . 7221 6 70 . 1 1 97 97 ALA H H 1 7.456 0.02 . 1 . . . . 97 ALA HN . 7221 6 71 . 1 1 98 98 LYS H H 1 8.064 0.02 . 1 . . . . 98 LYS HN . 7221 6 72 . 1 1 98 98 LYS N N 15 127.442 0.002 . 1 . . . . 98 LYS N . 7221 6 73 . 1 1 46 46 VAL N N 15 126.336 0.002 . 1 . . . . 46 VAL N . 7221 6 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_7 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_7 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 7 _Assigned_chem_shift_list.Sample_condition_list_ID 7 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_7 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 7 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.912 0.002 . 1 . . . . 2 VAL N . 7221 7 2 . 1 1 2 2 VAL H H 1 8.523 0.02 . 1 . . . . 2 VAL HN . 7221 7 3 . 1 1 3 3 TYR N N 15 120.232 0.002 . 1 . . . . 3 TYR N . 7221 7 4 . 1 1 3 3 TYR H H 1 8.752 0.02 . 1 . . . . 3 TYR HN . 7221 7 5 . 1 1 4 4 HIS N N 15 120.896 0.002 . 1 . . . . 4 HIS N . 7221 7 6 . 1 1 4 4 HIS H H 1 9.453 0.02 . 1 . . . . 4 HIS HN . 7221 7 7 . 1 1 5 5 ARG H H 1 8.833 0.02 . 1 . . . . 5 ARG HN . 7221 7 8 . 1 1 5 5 ARG HE H 1 8.735 0.02 . 1 . . . . 5 ARG HE . 7221 7 9 . 1 1 6 6 GLU H H 1 8.258 0.02 . 1 . . . . 6 GLU HN . 7221 7 10 . 1 1 7 7 ALA N N 15 123.534 0.002 . 1 . . . . 7 ALA N . 7221 7 11 . 1 1 7 7 ALA H H 1 8.762 0.02 . 1 . . . . 7 ALA HN . 7221 7 12 . 1 1 10 10 GLY N N 15 109.534 0.002 . 1 . . . . 10 GLY N . 7221 7 13 . 1 1 11 11 LYS H H 1 8.077 0.02 . 1 . . . . 11 LYS HN . 7221 7 14 . 1 1 12 12 TYR N N 15 122.891 0.002 . 1 . . . . 12 TYR N . 7221 7 15 . 1 1 12 12 TYR H H 1 9.834 0.02 . 1 . . . . 12 TYR HN . 7221 7 16 . 1 1 13 13 LYS H H 1 8.462 0.02 . 1 . . . . 13 LYS HN . 7221 7 17 . 1 1 14 14 LEU N N 15 123.198 0.002 . 1 . . . . 14 LEU N . 7221 7 18 . 1 1 14 14 LEU H H 1 9.539 0.02 . 1 . . . . 14 LEU HN . 7221 7 19 . 1 1 15 15 THR N N 15 116.058 0.002 . 1 . . . . 15 THR N . 7221 7 20 . 1 1 15 15 THR H H 1 8.765 0.02 . 1 . . . . 15 THR HN . 7221 7 21 . 1 1 18 18 GLU N N 15 117.658 0.002 . 1 . . . . 18 GLU N . 7221 7 22 . 1 1 20 20 LYS H H 1 8.295 0.02 . 1 . . . . 20 LYS HN . 7221 7 23 . 1 1 21 21 ALA N N 15 117.686 0.002 . 1 . . . . 21 ALA N . 7221 7 24 . 1 1 21 21 ALA H H 1 7.435 0.02 . 1 . . . . 21 ALA HN . 7221 7 25 . 1 1 25 25 PHE H H 1 8.997 0.02 . 1 . . . . 25 PHE HN . 7221 7 26 . 1 1 27 27 GLY H H 1 7.739 0.02 . 1 . . . . 27 GLY HN . 7221 7 27 . 1 1 28 28 GLY N N 15 109.461 0.002 . 1 . . . . 28 GLY N . 7221 7 28 . 1 1 28 28 GLY H H 1 7.784 0.02 . 1 . . . . 28 GLY HN . 7221 7 29 . 1 1 29 29 HIS N N 15 115.963 0.002 . 1 . . . . 29 HIS N . 7221 7 30 . 1 1 29 29 HIS H H 1 8.462 0.02 . 1 . . . . 29 HIS HN . 7221 7 31 . 1 1 30 30 LEU N N 15 124.120 0.002 . 1 . . . . 30 LEU N . 7221 7 32 . 1 1 30 30 LEU H H 1 9.399 0.02 . 1 . . . . 30 LEU HN . 7221 7 33 . 1 1 34 34 LYS N N 15 116.542 0.002 . 1 . . . . 34 LYS N . 7221 7 34 . 1 1 35 35 GLN NE2 N 15 107.179 0.002 . 1 . . . . 35 GLN NE2 . 7221 7 35 . 1 1 35 35 GLN HE21 H 1 6.728 0.02 . 1 . . . . 35 GLN HE21 . 7221 7 36 . 1 1 35 35 GLN HE22 H 1 5.312 0.02 . 1 . . . . 35 GLN HE22 . 7221 7 37 . 1 1 37 37 GLU N N 15 120.543 0.002 . 1 . . . . 37 GLU N . 7221 7 38 . 1 1 38 38 ALA N N 15 121.329 0.002 . 1 . . . . 38 ALA N . 7221 7 39 . 1 1 39 39 ALA H H 1 7.556 0.02 . 1 . . . . 39 ALA HN . 7221 7 40 . 1 1 40 40 ARG N N 15 124.646 0.002 . 1 . . . . 40 ARG N . 7221 7 41 . 1 1 40 40 ARG H H 1 8.811 0.02 . 1 . . . . 40 ARG HN . 7221 7 42 . 1 1 40 40 ARG HE H 1 9.483 0.02 . 1 . . . . 40 ARG H . 7221 7 43 . 1 1 42 42 ILE H H 1 7.314 0.02 . 1 . . . . 42 ILE HN . 7221 7 44 . 1 1 44 44 PHE H H 1 8.066 0.02 . 1 . . . . 44 PHE HN . 7221 7 45 . 1 1 47 47 CYS N N 15 127.364 0.002 . 1 . . . . 47 CYS N . 7221 7 46 . 1 1 47 47 CYS H H 1 8.664 0.02 . 1 . . . . 47 CYS HN . 7221 7 47 . 1 1 48 48 ALA N N 15 120.656 0.002 . 1 . . . . 48 ALA N . 7221 7 48 . 1 1 49 49 ALA N N 15 130.778 0.002 . 1 . . . . 49 ALA N . 7221 7 49 . 1 1 49 49 ALA H H 1 8.376 0.02 . 1 . . . . 49 ALA HN . 7221 7 50 . 1 1 50 50 GLY H H 1 8.758 0.02 . 1 . . . . 50 GLY HN . 7221 7 51 . 1 1 52 52 MET N N 15 118.898 0.002 . 1 . . . . 52 MET N . 7221 7 52 . 1 1 52 52 MET H H 1 9.154 0.02 . 1 . . . . 52 MET HN . 7221 7 53 . 1 1 54 54 LYS H H 1 8.911 0.02 . 1 . . . . 54 LYS HN . 7221 7 54 . 1 1 56 56 ARG HE H 1 7.942 0.02 . 1 . . . . 56 ARG HE . 7221 7 55 . 1 1 69 69 GLY N N 15 114.252 0.002 . 1 . . . . 69 GLY N . 7221 7 56 . 1 1 70 70 PHE N N 15 111.529 0.002 . 1 . . . . 70 PHE N . 7221 7 57 . 1 1 71 71 GLY H H 1 7.389 0.02 . 1 . . . . 71 GLY HN . 7221 7 58 . 1 1 72 72 LYS H H 1 6.973 0.02 . 1 . . . . 72 LYS HN . 7221 7 59 . 1 1 74 74 GLY N N 15 109.553 0.002 . 1 . . . . 74 GLY N . 7221 7 60 . 1 1 77 77 ASP H H 1 7.999 0.02 . 1 . . . . 77 ASP HN . 7221 7 61 . 1 1 81 81 ARG HE H 1 9.889 0.02 . 1 . . . . 81 ARG HE . 7221 7 62 . 1 1 90 90 ALA N N 15 121.034 0.002 . 1 . . . . 90 ALA N . 7221 7 63 . 1 1 91 91 TYR N N 15 118.378 0.002 . 1 . . . . 91 TYR N . 7221 7 64 . 1 1 94 94 ASN N N 15 124.684 0.002 . 1 . . . . 94 ASN N . 7221 7 65 . 1 1 94 94 ASN ND2 N 15 113.627 0.002 . 1 . . . . 94 ASN ND2 . 7221 7 66 . 1 1 94 94 ASN HD21 H 1 7.408 0.02 . 1 . . . . 94 ASN HD21 . 7221 7 67 . 1 1 94 94 ASN HD22 H 1 6.924 0.02 . 1 . . . . 94 ASN HD22 . 7221 7 68 . 1 1 96 96 HIS N N 15 115.948 0.002 . 1 . . . . 96 HIS N . 7221 7 69 . 1 1 96 96 HIS H H 1 8.420 0.02 . 1 . . . . 96 HIS HN . 7221 7 70 . 1 1 97 97 ALA H H 1 7.449 0.02 . 1 . . . . 97 ALA HN . 7221 7 71 . 1 1 98 98 LYS N N 15 127.515 0.02 . 1 . . . . 98 LYS N . 7221 7 72 . 1 1 98 98 LYS H H 1 8.063 0.002 . 1 . . . . 98 LYS HN . 7221 7 73 . 1 1 46 46 VAL N N 15 126.359 0.002 . 1 . . . . 46 VAL N . 7221 7 74 . 1 1 63 63 LYS H H 1 7.581 0.02 . 1 . . . . 63 LYS HN . 7221 7 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_8 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_8 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 8 _Assigned_chem_shift_list.Sample_condition_list_ID 8 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_8 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 8 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.912 0.002 . 1 . . . . 2 VAL N . 7221 8 2 . 1 1 2 2 VAL H H 1 8.523 0.02 . 1 . . . . 2 VAL HN . 7221 8 3 . 1 1 3 3 TYR N N 15 120.256 0.002 . 1 . . . . 3 TYR N . 7221 8 4 . 1 1 3 3 TYR H H 1 8.759 0.02 . 1 . . . . 3 TYR HN . 7221 8 5 . 1 1 4 4 HIS N N 15 120.917 0.002 . 1 . . . . 4 HIS N . 7221 8 6 . 1 1 4 4 HIS H H 1 9.451 0.02 . 1 . . . . 4 HIS HN . 7221 8 7 . 1 1 5 5 ARG H H 1 8.830 0.02 . 1 . . . . 5 ARG HN . 7221 8 8 . 1 1 5 5 ARG HE H 1 8.755 0.02 . 1 . . . . 5 ARG HE . 7221 8 9 . 1 1 6 6 GLU H H 1 8.254 0.02 . 1 . . . . 6 GLU HN . 7221 8 10 . 1 1 7 7 ALA N N 15 123.559 0.002 . 1 . . . . 7 ALA N . 7221 8 11 . 1 1 7 7 ALA H H 1 8.777 0.02 . 1 . . . . 7 ALA HN . 7221 8 12 . 1 1 10 10 GLY N N 15 109.570 0.002 . 1 . . . . 10 GLY N . 7221 8 13 . 1 1 11 11 LYS H H 1 8.068 0.02 . 1 . . . . 11 LYS HN . 7221 8 14 . 1 1 12 12 TYR N N 15 122.925 0.002 . 1 . . . . 12 TYR N . 7221 8 15 . 1 1 12 12 TYR H H 1 9.850 0.02 . 1 . . . . 12 TYR HN . 7221 8 16 . 1 1 13 13 LYS H H 1 8.469 0.02 . 1 . . . . 13 LYS HN . 7221 8 17 . 1 1 14 14 LEU N N 15 123.266 0.002 . 1 . . . . 14 LEU N . 7221 8 18 . 1 1 14 14 LEU H H 1 9.544 0.02 . 1 . . . . 14 LEU HN . 7221 8 19 . 1 1 15 15 THR N N 15 116.083 0.002 . 1 . . . . 15 THR N . 7221 8 20 . 1 1 15 15 THR H H 1 8.797 0.02 . 1 . . . . 15 THR HN . 7221 8 21 . 1 1 18 18 GLU N N 15 117.732 0.002 . 1 . . . . 18 GLU N . 7221 8 22 . 1 1 20 20 LYS H H 1 8.300 0.02 . 1 . . . . 20 LYS HN . 7221 8 23 . 1 1 21 21 ALA N N 15 117.674 0.002 . 1 . . . . 21 ALA N . 7221 8 24 . 1 1 21 21 ALA H H 1 7.436 0.02 . 1 . . . . 21 ALA HN . 7221 8 25 . 1 1 25 25 PHE H H 1 9.007 0.02 . 1 . . . . 25 PHE HN . 7221 8 26 . 1 1 27 27 GLY H H 1 7.739 0.02 . 1 . . . . 27 GLY HN . 7221 8 27 . 1 1 28 28 GLY N N 15 109.510 0.002 . 1 . . . . 28 GLY N . 7221 8 28 . 1 1 28 28 GLY H H 1 7.790 0.02 . 1 . . . . 28 GLY HN . 7221 8 29 . 1 1 29 29 HIS N N 15 116.034 0.002 . 1 . . . . 29 HIS N . 7221 8 30 . 1 1 29 29 HIS H H 1 8.464 0.02 . 1 . . . . 29 HIS HN . 7221 8 31 . 1 1 30 30 LEU N N 15 124.120 0.002 . 1 . . . . 30 LEU N . 7221 8 32 . 1 1 30 30 LEU H H 1 9.399 0.02 . 1 . . . . 30 LEU HN . 7221 8 33 . 1 1 34 34 LYS N N 15 116.542 0.002 . 1 . . . . 34 LYS N . 7221 8 34 . 1 1 35 35 GLN NE2 N 15 107.179 0.002 . 1 . . . . 35 GLN NE2 . 7221 8 35 . 1 1 35 35 GLN HE21 H 1 6.728 0.02 . 1 . . . . 35 GLN HE21 . 7221 8 36 . 1 1 35 35 GLN HE22 H 1 5.312 0.02 . 1 . . . . 35 GLN HE22 . 7221 8 37 . 1 1 37 37 GLU N N 15 120.543 0.002 . 1 . . . . 37 GLU N . 7221 8 38 . 1 1 38 38 ALA N N 15 121.314 0.002 . 1 . . . . 38 ALA N . 7221 8 39 . 1 1 39 39 ALA H H 1 7.556 0.02 . 1 . . . . 39 ALA HN . 7221 8 40 . 1 1 40 40 ARG N N 15 124.647 0.002 . 1 . . . . 40 ARG N . 7221 8 41 . 1 1 40 40 ARG H H 1 8.815 0.02 . 1 . . . . 40 ARG HN . 7221 8 42 . 1 1 40 40 ARG HE H 1 9.500 0.02 . 1 . . . . 40 ARG H . 7221 8 43 . 1 1 42 42 ILE H H 1 7.314 0.02 . 1 . . . . 42 ILE HN . 7221 8 44 . 1 1 44 44 PHE H H 1 8.066 0.02 . 1 . . . . 44 PHE HN . 7221 8 45 . 1 1 47 47 CYS N N 15 127.364 0.002 . 1 . . . . 47 CYS N . 7221 8 46 . 1 1 47 47 CYS H H 1 8.664 0.02 . 1 . . . . 47 CYS HN . 7221 8 47 . 1 1 48 48 ALA N N 15 120.705 0.002 . 1 . . . . 48 ALA N . 7221 8 48 . 1 1 49 49 ALA N N 15 130.754 0.002 . 1 . . . . 49 ALA N . 7221 8 49 . 1 1 49 49 ALA H H 1 8.371 0.02 . 1 . . . . 49 ALA HN . 7221 8 50 . 1 1 50 50 GLY H H 1 8.758 0.02 . 1 . . . . 50 GLY HN . 7221 8 51 . 1 1 52 52 MET N N 15 118.898 0.002 . 1 . . . . 52 MET N . 7221 8 52 . 1 1 52 52 MET H H 1 9.154 0.02 . 1 . . . . 52 MET HN . 7221 8 53 . 1 1 54 54 LYS H H 1 8.913 0.02 . 1 . . . . 54 LYS HN . 7221 8 54 . 1 1 56 56 ARG HE H 1 7.944 0.02 . 1 . . . . 56 ARG HE . 7221 8 55 . 1 1 69 69 GLY N N 15 114.326 0.002 . 1 . . . . 69 GLY N . 7221 8 56 . 1 1 70 70 PHE N N 15 111.468 0.002 . 1 . . . . 70 PHE N . 7221 8 57 . 1 1 71 71 GLY H H 1 7.389 0.02 . 1 . . . . 71 GLY HN . 7221 8 58 . 1 1 72 72 LYS H H 1 6.973 0.02 . 1 . . . . 72 LYS HN . 7221 8 59 . 1 1 74 74 GLY N N 15 109.598 0.002 . 1 . . . . 74 GLY N . 7221 8 60 . 1 1 77 77 ASP H H 1 7.995 0.02 . 1 . . . . 77 ASP HN . 7221 8 61 . 1 1 81 81 ARG HE H 1 9.902 0.02 . 1 . . . . 81 ARG HE . 7221 8 62 . 1 1 90 90 ALA N N 15 121.034 0.002 . 1 . . . . 90 ALA N . 7221 8 63 . 1 1 91 91 TYR N N 15 118.335 0.002 . 1 . . . . 91 TYR N . 7221 8 64 . 1 1 94 94 ASN N N 15 124.653 0.002 . 1 . . . . 94 ASN N . 7221 8 65 . 1 1 94 94 ASN ND2 N 15 113.633 0.002 . 1 . . . . 94 ASN ND2 . 7221 8 66 . 1 1 94 94 ASN HD21 H 1 7.409 0.02 . 1 . . . . 94 ASN HD21 . 7221 8 67 . 1 1 94 94 ASN HD22 H 1 6.923 0.02 . 1 . . . . 94 ASN HD22 . 7221 8 68 . 1 1 96 96 HIS N N 15 115.978 0.002 . 1 . . . . 96 HIS N . 7221 8 69 . 1 1 96 96 HIS H H 1 8.415 0.02 . 1 . . . . 96 HIS HN . 7221 8 70 . 1 1 97 97 ALA H H 1 7.446 0.02 . 1 . . . . 97 ALA HN . 7221 8 71 . 1 1 98 98 LYS N N 15 127.568 0.02 . 1 . . . . 98 LYS N . 7221 8 72 . 1 1 98 98 LYS H H 1 8.063 0.002 . 1 . . . . 98 LYS HN . 7221 8 73 . 1 1 46 46 VAL N N 15 126.495 0.002 . 1 . . . . 46 VAL N . 7221 8 74 . 1 1 63 63 LYS H H 1 7.566 0.02 . 1 . . . . 63 LYS HN . 7221 8 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_9 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_9 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 9 _Assigned_chem_shift_list.Sample_condition_list_ID 9 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_9 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 9 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.900 0.002 . 1 . . . . 2 VAL N . 7221 9 2 . 1 1 2 2 VAL H H 1 8.520 0.02 . 1 . . . . 2 VAL HN . 7221 9 3 . 1 1 3 3 TYR N N 15 120.292 0.002 . 1 . . . . 3 TYR N . 7221 9 4 . 1 1 3 3 TYR H H 1 8.759 0.02 . 1 . . . . 3 TYR HN . 7221 9 5 . 1 1 4 4 HIS N N 15 121.042 0.002 . 1 . . . . 4 HIS N . 7221 9 6 . 1 1 4 4 HIS H H 1 9.426 0.02 . 1 . . . . 4 HIS HN . 7221 9 7 . 1 1 5 5 ARG H H 1 8.821 0.02 . 1 . . . . 5 ARG HN . 7221 9 8 . 1 1 5 5 ARG HE H 1 8.755 0.02 . 1 . . . . 5 ARG HE . 7221 9 9 . 1 1 6 6 GLU H H 1 8.244 0.02 . 1 . . . . 6 GLU HN . 7221 9 10 . 1 1 7 7 ALA N N 15 123.571 0.002 . 1 . . . . 7 ALA N . 7221 9 11 . 1 1 7 7 ALA H H 1 8.792 0.02 . 1 . . . . 7 ALA HN . 7221 9 12 . 1 1 10 10 GLY N N 15 109.631 0.002 . 1 . . . . 10 GLY N . 7221 9 13 . 1 1 11 11 LYS H H 1 8.060 0.02 . 1 . . . . 11 LYS HN . 7221 9 14 . 1 1 12 12 TYR N N 15 122.998 0.002 . 1 . . . . 12 TYR N . 7221 9 15 . 1 1 12 12 TYR H H 1 9.873 0.02 . 1 . . . . 12 TYR HN . 7221 9 16 . 1 1 13 13 LYS H H 1 8.480 0.02 . 1 . . . . 13 LYS HN . 7221 9 17 . 1 1 14 14 LEU N N 15 123.303 0.002 . 1 . . . . 14 LEU N . 7221 9 18 . 1 1 14 14 LEU H H 1 9.551 0.02 . 1 . . . . 14 LEU HN . 7221 9 19 . 1 1 15 15 THR N N 15 116.107 0.002 . 1 . . . . 15 THR N . 7221 9 20 . 1 1 15 15 THR H H 1 8.819 0.02 . 1 . . . . 15 THR HN . 7221 9 21 . 1 1 18 18 GLU N N 15 117.758 0.002 . 1 . . . . 18 GLU N . 7221 9 22 . 1 1 20 20 LYS H H 1 8.304 0.02 . 1 . . . . 20 LYS HN . 7221 9 23 . 1 1 21 21 ALA N N 15 117.649 0.002 . 1 . . . . 21 ALA N . 7221 9 24 . 1 1 21 21 ALA H H 1 7.436 0.02 . 1 . . . . 21 ALA HN . 7221 9 25 . 1 1 25 25 PHE H H 1 9.011 0.02 . 1 . . . . 25 PHE HN . 7221 9 26 . 1 1 27 27 GLY H H 1 7.736 0.02 . 1 . . . . 27 GLY HN . 7221 9 27 . 1 1 28 28 GLY N N 15 109.534 0.002 . 1 . . . . 28 GLY N . 7221 9 28 . 1 1 28 28 GLY H H 1 7.793 0.02 . 1 . . . . 28 GLY HN . 7221 9 29 . 1 1 29 29 HIS N N 15 116.107 0.002 . 1 . . . . 29 HIS N . 7221 9 30 . 1 1 29 29 HIS H H 1 8.462 0.02 . 1 . . . . 29 HIS HN . 7221 9 31 . 1 1 30 30 LEU N N 15 124.034 0.002 . 1 . . . . 30 LEU N . 7221 9 32 . 1 1 30 30 LEU H H 1 9.393 0.02 . 1 . . . . 30 LEU HN . 7221 9 33 . 1 1 34 34 LYS N N 15 116.542 0.002 . 1 . . . . 34 LYS N . 7221 9 34 . 1 1 35 35 GLN NE2 N 15 107.124 0.002 . 1 . . . . 35 GLN NE2 . 7221 9 35 . 1 1 35 35 GLN HE21 H 1 6.724 0.02 . 1 . . . . 35 GLN HE21 . 7221 9 36 . 1 1 35 35 GLN HE22 H 1 5.305 0.02 . 1 . . . . 35 GLN HE22 . 7221 9 37 . 1 1 37 37 GLU N N 15 120.525 0.002 . 1 . . . . 37 GLU N . 7221 9 38 . 1 1 38 38 ALA N N 15 121.314 0.002 . 1 . . . . 38 ALA N . 7221 9 39 . 1 1 39 39 ALA H H 1 7.556 0.02 . 1 . . . . 39 ALA HN . 7221 9 40 . 1 1 40 40 ARG N N 15 124.654 0.002 . 1 . . . . 40 ARG N . 7221 9 41 . 1 1 40 40 ARG H H 1 8.815 0.02 . 1 . . . . 40 ARG HN . 7221 9 42 . 1 1 40 40 ARG HE H 1 9.508 0.02 . 1 . . . . 40 ARG H . 7221 9 43 . 1 1 42 42 ILE H H 1 7.314 0.02 . 1 . . . . 42 ILE HN . 7221 9 44 . 1 1 44 44 PHE H H 1 8.061 0.02 . 1 . . . . 44 PHE HN . 7221 9 45 . 1 1 47 47 CYS N N 15 127.327 0.002 . 1 . . . . 47 CYS N . 7221 9 46 . 1 1 47 47 CYS H H 1 8.663 0.02 . 1 . . . . 47 CYS HN . 7221 9 47 . 1 1 48 48 ALA N N 15 120.705 0.002 . 1 . . . . 48 ALA N . 7221 9 48 . 1 1 49 49 ALA N N 15 130.717 0.002 . 1 . . . . 49 ALA N . 7221 9 49 . 1 1 49 49 ALA H H 1 8.369 0.02 . 1 . . . . 49 ALA HN . 7221 9 50 . 1 1 50 50 GLY H H 1 8.754 0.02 . 1 . . . . 50 GLY HN . 7221 9 51 . 1 1 52 52 MET N N 15 118.860 0.002 . 1 . . . . 52 MET N . 7221 9 52 . 1 1 52 52 MET H H 1 9.150 0.02 . 1 . . . . 52 MET HN . 7221 9 53 . 1 1 54 54 LYS H H 1 8.915 0.02 . 1 . . . . 54 LYS HN . 7221 9 54 . 1 1 56 56 ARG HE H 1 7.944 0.02 . 1 . . . . 56 ARG HE . 7221 9 55 . 1 1 69 69 GLY N N 15 114.326 0.002 . 1 . . . . 69 GLY N . 7221 9 56 . 1 1 70 70 PHE N N 15 111.468 0.002 . 1 . . . . 70 PHE N . 7221 9 57 . 1 1 71 71 GLY H H 1 7.386 0.02 . 1 . . . . 71 GLY HN . 7221 9 58 . 1 1 72 72 LYS H H 1 6.970 0.02 . 1 . . . . 72 LYS HN . 7221 9 59 . 1 1 74 74 GLY N N 15 109.598 0.002 . 1 . . . . 74 GLY N . 7221 9 60 . 1 1 77 77 ASP H H 1 7.992 0.02 . 1 . . . . 77 ASP HN . 7221 9 61 . 1 1 81 81 ARG HE H 1 9.896 0.02 . 1 . . . . 81 ARG HE . 7221 9 62 . 1 1 90 90 ALA N N 15 121.091 0.002 . 1 . . . . 90 ALA N . 7221 9 63 . 1 1 91 91 TYR N N 15 118.298 0.002 . 1 . . . . 91 TYR N . 7221 9 64 . 1 1 94 94 ASN N N 15 124.653 0.002 . 1 . . . . 94 ASN N . 7221 9 65 . 1 1 94 94 ASN ND2 N 15 113.627 0.002 . 1 . . . . 94 ASN ND2 . 7221 9 66 . 1 1 94 94 ASN HD21 H 1 7.407 0.02 . 1 . . . . 94 ASN HD21 . 7221 9 67 . 1 1 94 94 ASN HD22 H 1 6.921 0.02 . 1 . . . . 94 ASN HD22 . 7221 9 68 . 1 1 96 96 HIS N N 15 116.059 0.002 . 1 . . . . 96 HIS N . 7221 9 69 . 1 1 96 96 HIS H H 1 8.402 0.02 . 1 . . . . 96 HIS HN . 7221 9 70 . 1 1 97 97 ALA H H 1 7.440 0.02 . 1 . . . . 97 ALA HN . 7221 9 71 . 1 1 98 98 LYS N N 15 127.595 0.02 . 1 . . . . 98 LYS N . 7221 9 72 . 1 1 98 98 LYS H H 1 8.062 0.002 . 1 . . . . 98 LYS HN . 7221 9 73 . 1 1 46 46 VAL N N 15 126.592 0.002 . 1 . . . . 46 VAL N . 7221 9 74 . 1 1 63 63 LYS H H 1 7.558 0.02 . 1 . . . . 63 LYS HN . 7221 9 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_10 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_10 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 10 _Assigned_chem_shift_list.Sample_condition_list_ID 10 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_10 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 10 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.900 0.002 . 1 . . . . 2 VAL N . 7221 10 2 . 1 1 2 2 VAL H H 1 8.520 0.02 . 1 . . . . 2 VAL HN . 7221 10 3 . 1 1 3 3 TYR N N 15 120.354 0.002 . 1 . . . . 3 TYR N . 7221 10 4 . 1 1 3 3 TYR H H 1 8.762 0.02 . 1 . . . . 3 TYR HN . 7221 10 5 . 1 1 4 4 HIS N N 15 121.129 0.002 . 1 . . . . 4 HIS N . 7221 10 6 . 1 1 4 4 HIS H H 1 9.410 0.02 . 1 . . . . 4 HIS HN . 7221 10 7 . 1 1 5 5 ARG H H 1 8.811 0.02 . 1 . . . . 5 ARG HN . 7221 10 8 . 1 1 5 5 ARG HE H 1 8.755 0.02 . 1 . . . . 5 ARG HE . 7221 10 9 . 1 1 6 6 GLU H H 1 8.231 0.02 . 1 . . . . 6 GLU HN . 7221 10 10 . 1 1 7 7 ALA N N 15 123.583 0.002 . 1 . . . . 7 ALA N . 7221 10 11 . 1 1 7 7 ALA H H 1 8.807 0.02 . 1 . . . . 7 ALA HN . 7221 10 12 . 1 1 10 10 GLY N N 15 109.644 0.002 . 1 . . . . 10 GLY N . 7221 10 13 . 1 1 11 11 LYS H H 1 8.050 0.02 . 1 . . . . 11 LYS HN . 7221 10 14 . 1 1 12 12 TYR N N 15 123.083 0.002 . 1 . . . . 12 TYR N . 7221 10 15 . 1 1 12 12 TYR H H 1 9.900 0.02 . 1 . . . . 12 TYR HN . 7221 10 16 . 1 1 13 13 LYS H H 1 8.489 0.02 . 1 . . . . 13 LYS HN . 7221 10 17 . 1 1 14 14 LEU N N 15 123.364 0.002 . 1 . . . . 14 LEU N . 7221 10 18 . 1 1 14 14 LEU H H 1 9.556 0.02 . 1 . . . . 14 LEU HN . 7221 10 19 . 1 1 15 15 THR N N 15 116.132 0.002 . 1 . . . . 15 THR N . 7221 10 20 . 1 1 15 15 THR H H 1 8.827 0.02 . 1 . . . . 15 THR HN . 7221 10 21 . 1 1 18 18 GLU N N 15 117.770 0.002 . 1 . . . . 18 GLU N . 7221 10 22 . 1 1 20 20 LYS H H 1 8.304 0.02 . 1 . . . . 20 LYS HN . 7221 10 23 . 1 1 21 21 ALA N N 15 117.622 0.002 . 1 . . . . 21 ALA N . 7221 10 24 . 1 1 21 21 ALA H H 1 7.433 0.02 . 1 . . . . 21 ALA HN . 7221 10 25 . 1 1 25 25 PHE H H 1 9.013 0.02 . 1 . . . . 25 PHE HN . 7221 10 26 . 1 1 27 27 GLY H H 1 7.736 0.02 . 1 . . . . 27 GLY HN . 7221 10 27 . 1 1 28 28 GLY N N 15 109.607 0.002 . 1 . . . . 28 GLY N . 7221 10 28 . 1 1 28 28 GLY H H 1 7.795 0.02 . 1 . . . . 28 GLY HN . 7221 10 29 . 1 1 29 29 HIS N N 15 116.205 0.002 . 1 . . . . 29 HIS N . 7221 10 30 . 1 1 29 29 HIS H H 1 8.456 0.02 . 1 . . . . 29 HIS HN . 7221 10 31 . 1 1 30 30 LEU N N 15 124.010 0.002 . 1 . . . . 30 LEU N . 7221 10 32 . 1 1 30 30 LEU H H 1 9.385 0.02 . 1 . . . . 30 LEU HN . 7221 10 33 . 1 1 34 34 LYS N N 15 116.542 0.002 . 1 . . . . 34 LYS N . 7221 10 34 . 1 1 35 35 GLN NE2 N 15 107.116 0.002 . 1 . . . . 35 GLN NE2 . 7221 10 35 . 1 1 35 35 GLN HE21 H 1 6.719 0.02 . 1 . . . . 35 GLN HE21 . 7221 10 36 . 1 1 35 35 GLN HE22 H 1 5.305 0.02 . 1 . . . . 35 GLN HE22 . 7221 10 37 . 1 1 37 37 GLU N N 15 120.525 0.002 . 1 . . . . 37 GLU N . 7221 10 38 . 1 1 38 38 ALA N N 15 121.314 0.002 . 1 . . . . 38 ALA N . 7221 10 39 . 1 1 39 39 ALA H H 1 7.556 0.02 . 1 . . . . 39 ALA HN . 7221 10 40 . 1 1 40 40 ARG N N 15 124.654 0.002 . 1 . . . . 40 ARG N . 7221 10 41 . 1 1 40 40 ARG H H 1 8.820 0.02 . 1 . . . . 40 ARG HN . 7221 10 42 . 1 1 40 40 ARG HE H 1 9.515 0.02 . 1 . . . . 40 ARG H . 7221 10 43 . 1 1 42 42 ILE H H 1 7.315 0.02 . 1 . . . . 42 ILE HN . 7221 10 44 . 1 1 44 44 PHE H H 1 8.058 0.02 . 1 . . . . 44 PHE HN . 7221 10 45 . 1 1 47 47 CYS N N 15 127.315 0.002 . 1 . . . . 47 CYS N . 7221 10 46 . 1 1 47 47 CYS H H 1 8.658 0.02 . 1 . . . . 47 CYS HN . 7221 10 47 . 1 1 48 48 ALA N N 15 120.729 0.002 . 1 . . . . 48 ALA N . 7221 10 48 . 1 1 49 49 ALA N N 15 130.648 0.002 . 1 . . . . 49 ALA N . 7221 10 49 . 1 1 49 49 ALA H H 1 8.360 0.02 . 1 . . . . 49 ALA HN . 7221 10 50 . 1 1 50 50 GLY H H 1 8.747 0.02 . 1 . . . . 50 GLY HN . 7221 10 51 . 1 1 52 52 MET N N 15 118.839 0.002 . 1 . . . . 52 MET N . 7221 10 52 . 1 1 52 52 MET H H 1 9.146 0.02 . 1 . . . . 52 MET HN . 7221 10 53 . 1 1 54 54 LYS H H 1 8.915 0.02 . 1 . . . . 54 LYS HN . 7221 10 54 . 1 1 56 56 ARG HE H 1 7.945 0.02 . 1 . . . . 56 ARG HE . 7221 10 55 . 1 1 69 69 GLY N N 15 114.326 0.002 . 1 . . . . 69 GLY N . 7221 10 56 . 1 1 70 70 PHE N N 15 111.468 0.002 . 1 . . . . 70 PHE N . 7221 10 57 . 1 1 71 71 GLY H H 1 7.383 0.02 . 1 . . . . 71 GLY HN . 7221 10 58 . 1 1 72 72 LYS H H 1 6.970 0.02 . 1 . . . . 72 LYS HN . 7221 10 59 . 1 1 74 74 GLY N N 15 109.633 0.002 . 1 . . . . 74 GLY N . 7221 10 60 . 1 1 77 77 ASP H H 1 7.988 0.02 . 1 . . . . 77 ASP HN . 7221 10 61 . 1 1 81 81 ARG HE H 1 9.895 0.02 . 1 . . . . 81 ARG HE . 7221 10 62 . 1 1 90 90 ALA N N 15 121.105 0.002 . 1 . . . . 90 ALA N . 7221 10 63 . 1 1 91 91 TYR N N 15 118.192 0.002 . 1 . . . . 91 TYR N . 7221 10 64 . 1 1 94 94 ASN N N 15 124.627 0.002 . 1 . . . . 94 ASN N . 7221 10 65 . 1 1 94 94 ASN ND2 N 15 113.548 0.002 . 1 . . . . 94 ASN ND2 . 7221 10 66 . 1 1 94 94 ASN HD21 H 1 7.407 0.02 . 1 . . . . 94 ASN HD21 . 7221 10 67 . 1 1 94 94 ASN HD22 H 1 6.919 0.02 . 1 . . . . 94 ASN HD22 . 7221 10 68 . 1 1 96 96 HIS N N 15 116.165 0.002 . 1 . . . . 96 HIS N . 7221 10 69 . 1 1 96 96 HIS H H 1 8.383 0.02 . 1 . . . . 96 HIS HN . 7221 10 70 . 1 1 97 97 ALA H H 1 7.435 0.02 . 1 . . . . 97 ALA HN . 7221 10 71 . 1 1 98 98 LYS N N 15 127.627 0.02 . 1 . . . . 98 LYS N . 7221 10 72 . 1 1 98 98 LYS H H 1 8.061 0.002 . 1 . . . . 98 LYS HN . 7221 10 73 . 1 1 46 46 VAL N N 15 126.690 0.002 . 1 . . . . 46 VAL N . 7221 10 74 . 1 1 63 63 LYS H H 1 7.556 0.02 . 1 . . . . 63 LYS HN . 7221 10 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_11 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_11 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 11 _Assigned_chem_shift_list.Sample_condition_list_ID 11 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_11 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 11 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.877 0.002 . 1 . . . . 2 VAL N . 7221 11 2 . 1 1 2 2 VAL H H 1 8.510 0.02 . 1 . . . . 2 VAL HN . 7221 11 3 . 1 1 3 3 TYR N N 15 120.389 0.002 . 1 . . . . 3 TYR N . 7221 11 4 . 1 1 3 3 TYR H H 1 8.764 0.02 . 1 . . . . 3 TYR HN . 7221 11 5 . 1 1 4 4 HIS N N 15 121.224 0.002 . 1 . . . . 4 HIS N . 7221 11 6 . 1 1 4 4 HIS H H 1 9.387 0.02 . 1 . . . . 4 HIS HN . 7221 11 7 . 1 1 5 5 ARG H H 1 8.800 0.02 . 1 . . . . 5 ARG HN . 7221 11 8 . 1 1 5 5 ARG HE H 1 8.778 0.02 . 1 . . . . 5 ARG HE . 7221 11 9 . 1 1 6 6 GLU H H 1 8.216 0.02 . 1 . . . . 6 GLU HN . 7221 11 10 . 1 1 7 7 ALA N N 15 123.613 0.002 . 1 . . . . 7 ALA N . 7221 11 11 . 1 1 7 7 ALA H H 1 8.823 0.02 . 1 . . . . 7 ALA HN . 7221 11 12 . 1 1 10 10 GLY N N 15 109.668 0.002 . 1 . . . . 10 GLY N . 7221 11 13 . 1 1 11 11 LYS H H 1 8.043 0.02 . 1 . . . . 11 LYS HN . 7221 11 14 . 1 1 12 12 TYR N N 15 123.182 0.002 . 1 . . . . 12 TYR N . 7221 11 15 . 1 1 12 12 TYR H H 1 9.930 0.02 . 1 . . . . 12 TYR HN . 7221 11 16 . 1 1 13 13 LYS H H 1 8.500 0.02 . 1 . . . . 13 LYS HN . 7221 11 17 . 1 1 14 14 LEU N N 15 123.398 0.002 . 1 . . . . 14 LEU N . 7221 11 18 . 1 1 14 14 LEU H H 1 9.559 0.02 . 1 . . . . 14 LEU HN . 7221 11 19 . 1 1 15 15 THR N N 15 116.130 0.002 . 1 . . . . 15 THR N . 7221 11 20 . 1 1 15 15 THR H H 1 8.829 0.02 . 1 . . . . 15 THR HN . 7221 11 21 . 1 1 18 18 GLU N N 15 117.770 0.002 . 1 . . . . 18 GLU N . 7221 11 22 . 1 1 20 20 LYS H H 1 8.304 0.02 . 1 . . . . 20 LYS HN . 7221 11 23 . 1 1 21 21 ALA N N 15 117.602 0.002 . 1 . . . . 21 ALA N . 7221 11 24 . 1 1 21 21 ALA H H 1 7.432 0.02 . 1 . . . . 21 ALA HN . 7221 11 25 . 1 1 25 25 PHE H H 1 9.013 0.02 . 1 . . . . 25 PHE HN . 7221 11 26 . 1 1 27 27 GLY H H 1 7.737 0.02 . 1 . . . . 27 GLY HN . 7221 11 27 . 1 1 28 28 GLY N N 15 109.619 0.002 . 1 . . . . 28 GLY N . 7221 11 28 . 1 1 28 28 GLY H H 1 7.798 0.02 . 1 . . . . 28 GLY HN . 7221 11 29 . 1 1 29 29 HIS N N 15 116.334 0.002 . 1 . . . . 29 HIS N . 7221 11 30 . 1 1 29 29 HIS H H 1 8.450 0.02 . 1 . . . . 29 HIS HN . 7221 11 31 . 1 1 30 30 LEU N N 15 124.000 0.002 . 1 . . . . 30 LEU N . 7221 11 32 . 1 1 30 30 LEU H H 1 9.377 0.02 . 1 . . . . 30 LEU HN . 7221 11 33 . 1 1 34 34 LYS N N 15 116.523 0.002 . 1 . . . . 34 LYS N . 7221 11 34 . 1 1 35 35 GLN NE2 N 15 107.076 0.002 . 1 . . . . 35 GLN NE2 . 7221 11 35 . 1 1 35 35 GLN HE21 H 1 6.711 0.02 . 1 . . . . 35 GLN HE21 . 7221 11 36 . 1 1 35 35 GLN HE22 H 1 5.296 0.02 . 1 . . . . 35 GLN HE22 . 7221 11 37 . 1 1 37 37 GLU N N 15 120.525 0.002 . 1 . . . . 37 GLU N . 7221 11 38 . 1 1 38 38 ALA N N 15 121.314 0.002 . 1 . . . . 38 ALA N . 7221 11 39 . 1 1 39 39 ALA H H 1 7.556 0.02 . 1 . . . . 39 ALA HN . 7221 11 40 . 1 1 40 40 ARG N N 15 124.654 0.002 . 1 . . . . 40 ARG N . 7221 11 41 . 1 1 40 40 ARG H H 1 8.820 0.02 . 1 . . . . 40 ARG HN . 7221 11 42 . 1 1 40 40 ARG HE H 1 9.515 0.02 . 1 . . . . 40 ARG H . 7221 11 43 . 1 1 42 42 ILE H H 1 7.316 0.02 . 1 . . . . 42 ILE HN . 7221 11 44 . 1 1 44 44 PHE H H 1 8.056 0.02 . 1 . . . . 44 PHE HN . 7221 11 45 . 1 1 47 47 CYS N N 15 127.317 0.002 . 1 . . . . 47 CYS N . 7221 11 46 . 1 1 47 47 CYS H H 1 8.652 0.02 . 1 . . . . 47 CYS HN . 7221 11 47 . 1 1 48 48 ALA N N 15 120.794 0.002 . 1 . . . . 48 ALA N . 7221 11 48 . 1 1 49 49 ALA N N 15 130.648 0.002 . 1 . . . . 49 ALA N . 7221 11 49 . 1 1 49 49 ALA H H 1 8.360 0.02 . 1 . . . . 49 ALA HN . 7221 11 50 . 1 1 50 50 GLY H H 1 8.745 0.02 . 1 . . . . 50 GLY HN . 7221 11 51 . 1 1 52 52 MET N N 15 118.802 0.002 . 1 . . . . 52 MET N . 7221 11 52 . 1 1 52 52 MET H H 1 9.144 0.02 . 1 . . . . 52 MET HN . 7221 11 53 . 1 1 54 54 LYS H H 1 8.914 0.02 . 1 . . . . 54 LYS HN . 7221 11 54 . 1 1 56 56 ARG HE H 1 7.945 0.02 . 1 . . . . 56 ARG HE . 7221 11 55 . 1 1 69 69 GLY N N 15 114.357 0.002 . 1 . . . . 69 GLY N . 7221 11 56 . 1 1 70 70 PHE N N 15 111.468 0.002 . 1 . . . . 70 PHE N . 7221 11 57 . 1 1 71 71 GLY H H 1 7.383 0.02 . 1 . . . . 71 GLY HN . 7221 11 58 . 1 1 72 72 LYS H H 1 6.970 0.02 . 1 . . . . 72 LYS HN . 7221 11 59 . 1 1 74 74 GLY N N 15 109.633 0.002 . 1 . . . . 74 GLY N . 7221 11 60 . 1 1 77 77 ASP H H 1 7.988 0.02 . 1 . . . . 77 ASP HN . 7221 11 61 . 1 1 81 81 ARG HE H 1 9.894 0.02 . 1 . . . . 81 ARG HE . 7221 11 62 . 1 1 90 90 ALA N N 15 121.128 0.002 . 1 . . . . 90 ALA N . 7221 11 63 . 1 1 91 91 TYR N N 15 118.112 0.002 . 1 . . . . 91 TYR N . 7221 11 64 . 1 1 94 94 ASN N N 15 124.610 0.002 . 1 . . . . 94 ASN N . 7221 11 65 . 1 1 94 94 ASN ND2 N 15 113.526 0.002 . 1 . . . . 94 ASN ND2 . 7221 11 66 . 1 1 94 94 ASN HD21 H 1 7.403 0.02 . 1 . . . . 94 ASN HD21 . 7221 11 67 . 1 1 94 94 ASN HD22 H 1 6.918 0.02 . 1 . . . . 94 ASN HD22 . 7221 11 68 . 1 1 96 96 HIS N N 15 116.256 0.002 . 1 . . . . 96 HIS N . 7221 11 69 . 1 1 96 96 HIS H H 1 8.365 0.02 . 1 . . . . 96 HIS HN . 7221 11 70 . 1 1 97 97 ALA H H 1 7.430 0.02 . 1 . . . . 97 ALA HN . 7221 11 71 . 1 1 98 98 LYS N N 15 127.627 0.02 . 1 . . . . 98 LYS N . 7221 11 72 . 1 1 98 98 LYS H H 1 8.061 0.002 . 1 . . . . 98 LYS HN . 7221 11 73 . 1 1 46 46 VAL N N 15 126.717 0.002 . 1 . . . . 46 VAL N . 7221 11 74 . 1 1 63 63 LYS H H 1 7.556 0.02 . 1 . . . . 63 LYS HN . 7221 11 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_12 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_12 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 12 _Assigned_chem_shift_list.Sample_condition_list_ID 12 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_12 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 12 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.811 0.002 . 1 . . . . 2 VAL N . 7221 12 2 . 1 1 2 2 VAL H H 1 8.497 0.02 . 1 . . . . 2 VAL HN . 7221 12 3 . 1 1 3 3 TYR N N 15 120.545 0.002 . 1 . . . . 3 TYR N . 7221 12 4 . 1 1 3 3 TYR H H 1 8.774 0.02 . 1 . . . . 3 TYR HN . 7221 12 5 . 1 1 4 4 HIS N N 15 121.580 0.002 . 1 . . . . 4 HIS N . 7221 12 6 . 1 1 4 4 HIS H H 1 9.325 0.02 . 1 . . . . 4 HIS HN . 7221 12 7 . 1 1 5 5 ARG H H 1 8.764 0.02 . 1 . . . . 5 ARG HN . 7221 12 8 . 1 1 5 5 ARG HE H 1 8.778 0.02 . 1 . . . . 5 ARG HE . 7221 12 9 . 1 1 6 6 GLU H H 1 8.185 0.02 . 1 . . . . 6 GLU HN . 7221 12 10 . 1 1 7 7 ALA N N 15 123.634 0.002 . 1 . . . . 7 ALA N . 7221 12 11 . 1 1 7 7 ALA H H 1 8.847 0.02 . 1 . . . . 7 ALA HN . 7221 12 12 . 1 1 10 10 GLY N N 15 109.732 0.002 . 1 . . . . 10 GLY N . 7221 12 13 . 1 1 11 11 LYS H H 1 8.021 0.02 . 1 . . . . 11 LYS HN . 7221 12 14 . 1 1 12 12 TYR N N 15 123.409 0.002 . 1 . . . . 12 TYR N . 7221 12 15 . 1 1 12 12 TYR H H 1 10.005 0.02 . 1 . . . . 12 TYR HN . 7221 12 16 . 1 1 13 13 LYS H H 1 8.524 0.02 . 1 . . . . 13 LYS HN . 7221 12 17 . 1 1 14 14 LEU N N 15 123.428 0.002 . 1 . . . . 14 LEU N . 7221 12 18 . 1 1 14 14 LEU H H 1 9.560 0.02 . 1 . . . . 14 LEU HN . 7221 12 19 . 1 1 15 15 THR N N 15 116.154 0.002 . 1 . . . . 15 THR N . 7221 12 20 . 1 1 15 15 THR H H 1 8.827 0.02 . 1 . . . . 15 THR HN . 7221 12 21 . 1 1 18 18 GLU N N 15 117.802 0.002 . 1 . . . . 18 GLU N . 7221 12 22 . 1 1 20 20 LYS H H 1 8.304 0.02 . 1 . . . . 20 LYS HN . 7221 12 23 . 1 1 21 21 ALA N N 15 117.573 0.002 . 1 . . . . 21 ALA N . 7221 12 24 . 1 1 21 21 ALA H H 1 7.423 0.02 . 1 . . . . 21 ALA HN . 7221 12 25 . 1 1 25 25 PHE H H 1 9.010 0.02 . 1 . . . . 25 PHE HN . 7221 12 26 . 1 1 27 27 GLY H H 1 7.735 0.02 . 1 . . . . 27 GLY HN . 7221 12 27 . 1 1 28 28 GLY N N 15 109.749 0.002 . 1 . . . . 28 GLY N . 7221 12 28 . 1 1 28 28 GLY H H 1 7.796 0.02 . 1 . . . . 28 GLY HN . 7221 12 29 . 1 1 29 29 HIS N N 15 116.634 0.002 . 1 . . . . 29 HIS N . 7221 12 30 . 1 1 29 29 HIS H H 1 8.417 0.02 . 1 . . . . 29 HIS HN . 7221 12 31 . 1 1 30 30 LEU N N 15 123.781 0.002 . 1 . . . . 30 LEU N . 7221 12 32 . 1 1 30 30 LEU H H 1 9.344 0.02 . 1 . . . . 30 LEU HN . 7221 12 33 . 1 1 34 34 LYS N N 15 116.513 0.002 . 1 . . . . 34 LYS N . 7221 12 34 . 1 1 35 35 GLN NE2 N 15 107.066 0.002 . 1 . . . . 35 GLN NE2 . 7221 12 35 . 1 1 35 35 GLN HE21 H 1 6.703 0.02 . 1 . . . . 35 GLN HE21 . 7221 12 36 . 1 1 35 35 GLN HE22 H 1 5.265 0.02 . 1 . . . . 35 GLN HE22 . 7221 12 37 . 1 1 37 37 GLU N N 15 120.480 0.002 . 1 . . . . 37 GLU N . 7221 12 38 . 1 1 38 38 ALA N N 15 121.301 0.002 . 1 . . . . 38 ALA N . 7221 12 39 . 1 1 39 39 ALA H H 1 7.573 0.02 . 1 . . . . 39 ALA HN . 7221 12 40 . 1 1 40 40 ARG N N 15 124.620 0.002 . 1 . . . . 40 ARG N . 7221 12 41 . 1 1 40 40 ARG H H 1 8.817 0.02 . 1 . . . . 40 ARG HN . 7221 12 42 . 1 1 40 40 ARG HE H 1 9.515 0.02 . 1 . . . . 40 ARG H . 7221 12 43 . 1 1 42 42 ILE H H 1 7.316 0.02 . 1 . . . . 42 ILE HN . 7221 12 44 . 1 1 44 44 PHE H H 1 8.047 0.02 . 1 . . . . 44 PHE HN . 7221 12 45 . 1 1 47 47 CYS N N 15 127.302 0.002 . 1 . . . . 47 CYS N . 7221 12 46 . 1 1 47 47 CYS H H 1 8.647 0.02 . 1 . . . . 47 CYS HN . 7221 12 47 . 1 1 48 48 ALA N N 15 120.909 0.002 . 1 . . . . 48 ALA N . 7221 12 48 . 1 1 49 49 ALA N N 15 130.583 0.002 . 1 . . . . 49 ALA N . 7221 12 49 . 1 1 49 49 ALA H H 1 8.343 0.02 . 1 . . . . 49 ALA HN . 7221 12 50 . 1 1 50 50 GLY H H 1 8.716 0.02 . 1 . . . . 50 GLY HN . 7221 12 51 . 1 1 52 52 MET N N 15 118.550 0.002 . 1 . . . . 52 MET N . 7221 12 52 . 1 1 52 52 MET H H 1 9.131 0.02 . 1 . . . . 52 MET HN . 7221 12 53 . 1 1 54 54 LYS H H 1 8.914 0.02 . 1 . . . . 54 LYS HN . 7221 12 54 . 1 1 56 56 ARG HE H 1 7.893 0.02 . 1 . . . . 56 ARG HE . 7221 12 55 . 1 1 69 69 GLY N N 15 114.367 0.002 . 1 . . . . 69 GLY N . 7221 12 56 . 1 1 70 70 PHE N N 15 111.479 0.002 . 1 . . . . 70 PHE N . 7221 12 57 . 1 1 71 71 GLY H H 1 7.383 0.02 . 1 . . . . 71 GLY HN . 7221 12 58 . 1 1 72 72 LYS H H 1 6.968 0.02 . 1 . . . . 72 LYS HN . 7221 12 59 . 1 1 74 74 GLY N N 15 109.588 0.002 . 1 . . . . 74 GLY N . 7221 12 60 . 1 1 77 77 ASP H H 1 8.001 0.02 . 1 . . . . 77 ASP HN . 7221 12 61 . 1 1 81 81 ARG HE H 1 9.915 0.02 . 1 . . . . 81 ARG HE . 7221 12 62 . 1 1 90 90 ALA N N 15 121.186 0.002 . 1 . . . . 90 ALA N . 7221 12 63 . 1 1 91 91 TYR N N 15 117.814 0.002 . 1 . . . . 91 TYR N . 7221 12 64 . 1 1 94 94 ASN N N 15 124.522 0.002 . 1 . . . . 94 ASN N . 7221 12 65 . 1 1 94 94 ASN ND2 N 15 113.400 0.002 . 1 . . . . 94 ASN ND2 . 7221 12 66 . 1 1 94 94 ASN HD21 H 1 7.396 0.02 . 1 . . . . 94 ASN HD21 . 7221 12 67 . 1 1 94 94 ASN HD22 H 1 6.913 0.02 . 1 . . . . 94 ASN HD22 . 7221 12 68 . 1 1 96 96 HIS N N 15 116.551 0.002 . 1 . . . . 96 HIS N . 7221 12 69 . 1 1 96 96 HIS H H 1 8.310 0.02 . 1 . . . . 96 HIS HN . 7221 12 70 . 1 1 97 97 ALA H H 1 7.404 0.02 . 1 . . . . 97 ALA HN . 7221 12 71 . 1 1 98 98 LYS N N 15 127.640 0.02 . 1 . . . . 98 LYS N . 7221 12 72 . 1 1 98 98 LYS H H 1 8.060 0.002 . 1 . . . . 98 LYS HN . 7221 12 73 . 1 1 46 46 VAL N N 15 126.829 0.002 . 1 . . . . 46 VAL N . 7221 12 74 . 1 1 63 63 LYS H H 1 7.557 0.02 . 1 . . . . 63 LYS HN . 7221 12 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_13 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_13 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 13 _Assigned_chem_shift_list.Sample_condition_list_ID 13 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_13 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 13 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.748 0.002 . 1 . . . . 2 VAL N . 7221 13 2 . 1 1 2 2 VAL H H 1 8.486 0.02 . 1 . . . . 2 VAL HN . 7221 13 3 . 1 1 3 3 TYR N N 15 120.612 0.002 . 1 . . . . 3 TYR N . 7221 13 4 . 1 1 3 3 TYR H H 1 8.777 0.02 . 1 . . . . 3 TYR HN . 7221 13 5 . 1 1 4 4 HIS N N 15 121.737 0.002 . 1 . . . . 4 HIS N . 7221 13 6 . 1 1 4 4 HIS H H 1 9.294 0.02 . 1 . . . . 4 HIS HN . 7221 13 7 . 1 1 5 5 ARG H H 1 8.747 0.02 . 1 . . . . 5 ARG HN . 7221 13 8 . 1 1 5 5 ARG HE H 1 8.772 0.02 . 1 . . . . 5 ARG HE . 7221 13 9 . 1 1 6 6 GLU H H 1 8.168 0.02 . 1 . . . . 6 GLU HN . 7221 13 10 . 1 1 7 7 ALA N N 15 123.664 0.002 . 1 . . . . 7 ALA N . 7221 13 11 . 1 1 7 7 ALA H H 1 8.866 0.02 . 1 . . . . 7 ALA HN . 7221 13 12 . 1 1 10 10 GLY N N 15 109.785 0.002 . 1 . . . . 10 GLY N . 7221 13 13 . 1 1 11 11 LYS H H 1 8.010 0.02 . 1 . . . . 11 LYS HN . 7221 13 14 . 1 1 12 12 TYR N N 15 123.530 0.002 . 1 . . . . 12 TYR N . 7221 13 15 . 1 1 12 12 TYR H H 1 10.048 0.02 . 1 . . . . 12 TYR HN . 7221 13 16 . 1 1 13 13 LYS H H 1 8.537 0.02 . 1 . . . . 13 LYS HN . 7221 13 17 . 1 1 14 14 LEU N N 15 123.473 0.002 . 1 . . . . 14 LEU N . 7221 13 18 . 1 1 14 14 LEU H H 1 9.560 0.02 . 1 . . . . 14 LEU HN . 7221 13 19 . 1 1 15 15 THR N N 15 116.113 0.002 . 1 . . . . 15 THR N . 7221 13 20 . 1 1 15 15 THR H H 1 8.822 0.02 . 1 . . . . 15 THR HN . 7221 13 21 . 1 1 18 18 GLU N N 15 117.802 0.002 . 1 . . . . 18 GLU N . 7221 13 22 . 1 1 20 20 LYS H H 1 8.304 0.02 . 1 . . . . 20 LYS HN . 7221 13 23 . 1 1 21 21 ALA N N 15 117.568 0.002 . 1 . . . . 21 ALA N . 7221 13 24 . 1 1 21 21 ALA H H 1 7.419 0.02 . 1 . . . . 21 ALA HN . 7221 13 25 . 1 1 25 25 PHE H H 1 9.006 0.02 . 1 . . . . 25 PHE HN . 7221 13 26 . 1 1 27 27 GLY H H 1 7.736 0.02 . 1 . . . . 27 GLY HN . 7221 13 27 . 1 1 28 28 GLY N N 15 109.818 0.002 . 1 . . . . 28 GLY N . 7221 13 28 . 1 1 28 28 GLY H H 1 7.800 0.02 . 1 . . . . 28 GLY HN . 7221 13 29 . 1 1 29 29 HIS N N 15 116.774 0.002 . 1 . . . . 29 HIS N . 7221 13 30 . 1 1 29 29 HIS H H 1 8.404 0.02 . 1 . . . . 29 HIS HN . 7221 13 31 . 1 1 30 30 LEU N N 15 123.727 0.002 . 1 . . . . 30 LEU N . 7221 13 32 . 1 1 30 30 LEU H H 1 9.331 0.02 . 1 . . . . 30 LEU HN . 7221 13 33 . 1 1 34 34 LYS N N 15 116.517 0.002 . 1 . . . . 34 LYS N . 7221 13 34 . 1 1 35 35 GLN NE2 N 15 106.979 0.002 . 1 . . . . 35 GLN NE2 . 7221 13 35 . 1 1 35 35 GLN HE21 H 1 6.695 0.02 . 1 . . . . 35 GLN HE21 . 7221 13 36 . 1 1 35 35 GLN HE22 H 1 5.260 0.02 . 1 . . . . 35 GLN HE22 . 7221 13 37 . 1 1 37 37 GLU N N 15 120.471 0.002 . 1 . . . . 37 GLU N . 7221 13 38 . 1 1 38 38 ALA N N 15 121.301 0.002 . 1 . . . . 38 ALA N . 7221 13 39 . 1 1 39 39 ALA H H 1 7.576 0.02 . 1 . . . . 39 ALA HN . 7221 13 40 . 1 1 40 40 ARG N N 15 124.620 0.002 . 1 . . . . 40 ARG N . 7221 13 41 . 1 1 40 40 ARG H H 1 8.817 0.02 . 1 . . . . 40 ARG HN . 7221 13 42 . 1 1 40 40 ARG HE H 1 9.515 0.02 . 1 . . . . 40 ARG H . 7221 13 43 . 1 1 42 42 ILE H H 1 7.318 0.02 . 1 . . . . 42 ILE HN . 7221 13 44 . 1 1 44 44 PHE H H 1 8.047 0.02 . 1 . . . . 44 PHE HN . 7221 13 45 . 1 1 47 47 CYS N N 15 127.254 0.002 . 1 . . . . 47 CYS N . 7221 13 46 . 1 1 47 47 CYS H H 1 8.642 0.02 . 1 . . . . 47 CYS HN . 7221 13 47 . 1 1 48 48 ALA N N 15 120.964 0.002 . 1 . . . . 48 ALA N . 7221 13 48 . 1 1 49 49 ALA N N 15 130.536 0.002 . 1 . . . . 49 ALA N . 7221 13 49 . 1 1 49 49 ALA H H 1 8.337 0.02 . 1 . . . . 49 ALA HN . 7221 13 50 . 1 1 50 50 GLY H H 1 8.712 0.02 . 1 . . . . 50 GLY HN . 7221 13 51 . 1 1 52 52 MET N N 15 118.514 0.002 . 1 . . . . 52 MET N . 7221 13 52 . 1 1 52 52 MET H H 1 9.130 0.02 . 1 . . . . 52 MET HN . 7221 13 53 . 1 1 54 54 LYS H H 1 8.914 0.02 . 1 . . . . 54 LYS HN . 7221 13 54 . 1 1 56 56 ARG HE H 1 7.893 0.02 . 1 . . . . 56 ARG HE . 7221 13 55 . 1 1 69 69 GLY N N 15 114.382 0.002 . 1 . . . . 69 GLY N . 7221 13 56 . 1 1 70 70 PHE N N 15 111.479 0.002 . 1 . . . . 70 PHE N . 7221 13 57 . 1 1 71 71 GLY H H 1 7.383 0.02 . 1 . . . . 71 GLY HN . 7221 13 58 . 1 1 72 72 LYS H H 1 6.968 0.02 . 1 . . . . 72 LYS HN . 7221 13 59 . 1 1 74 74 GLY N N 15 109.603 0.002 . 1 . . . . 74 GLY N . 7221 13 60 . 1 1 77 77 ASP H H 1 7.997 0.02 . 1 . . . . 77 ASP HN . 7221 13 61 . 1 1 81 81 ARG HE H 1 9.918 0.02 . 1 . . . . 81 ARG HE . 7221 13 62 . 1 1 90 90 ALA N N 15 121.235 0.002 . 1 . . . . 90 ALA N . 7221 13 63 . 1 1 91 91 TYR N N 15 117.688 0.002 . 1 . . . . 91 TYR N . 7221 13 64 . 1 1 94 94 ASN N N 15 124.495 0.002 . 1 . . . . 94 ASN N . 7221 13 65 . 1 1 94 94 ASN ND2 N 15 113.342 0.002 . 1 . . . . 94 ASN ND2 . 7221 13 66 . 1 1 94 94 ASN HD21 H 1 7.394 0.02 . 1 . . . . 94 ASN HD21 . 7221 13 67 . 1 1 94 94 ASN HD22 H 1 6.907 0.02 . 1 . . . . 94 ASN HD22 . 7221 13 68 . 1 1 96 96 HIS N N 15 116.657 0.002 . 1 . . . . 96 HIS N . 7221 13 69 . 1 1 96 96 HIS H H 1 8.281 0.02 . 1 . . . . 96 HIS HN . 7221 13 70 . 1 1 97 97 ALA H H 1 7.399 0.02 . 1 . . . . 97 ALA HN . 7221 13 71 . 1 1 98 98 LYS N N 15 127.640 0.02 . 1 . . . . 98 LYS N . 7221 13 72 . 1 1 98 98 LYS H H 1 8.060 0.002 . 1 . . . . 98 LYS HN . 7221 13 73 . 1 1 46 46 VAL N N 15 126.871 0.002 . 1 . . . . 46 VAL N . 7221 13 74 . 1 1 63 63 LYS H H 1 7.562 0.02 . 1 . . . . 63 LYS HN . 7221 13 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_14 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_14 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 14 _Assigned_chem_shift_list.Sample_condition_list_ID 14 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_14 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 14 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.623 0.002 . 1 . . . . 2 VAL N . 7221 14 2 . 1 1 2 2 VAL H H 1 8.466 0.02 . 1 . . . . 2 VAL HN . 7221 14 3 . 1 1 3 3 TYR N N 15 120.728 0.002 . 1 . . . . 3 TYR N . 7221 14 4 . 1 1 3 3 TYR H H 1 8.782 0.02 . 1 . . . . 3 TYR HN . 7221 14 5 . 1 1 4 4 HIS N N 15 121.977 0.002 . 1 . . . . 4 HIS N . 7221 14 6 . 1 1 4 4 HIS H H 1 9.244 0.02 . 1 . . . . 4 HIS HN . 7221 14 7 . 1 1 5 5 ARG H H 1 8.727 0.02 . 1 . . . . 5 ARG HN . 7221 14 8 . 1 1 5 5 ARG HE H 1 8.766 0.02 . 1 . . . . 5 ARG HE . 7221 14 9 . 1 1 6 6 GLU H H 1 8.138 0.02 . 1 . . . . 6 GLU HN . 7221 14 10 . 1 1 7 7 ALA N N 15 123.712 0.002 . 1 . . . . 7 ALA N . 7221 14 11 . 1 1 7 7 ALA H H 1 8.893 0.02 . 1 . . . . 7 ALA HN . 7221 14 12 . 1 1 10 10 GLY N N 15 109.818 0.002 . 1 . . . . 10 GLY N . 7221 14 13 . 1 1 11 11 LYS H H 1 7.993 0.02 . 1 . . . . 11 LYS HN . 7221 14 14 . 1 1 12 12 TYR N N 15 123.706 0.002 . 1 . . . . 12 TYR N . 7221 14 15 . 1 1 12 12 TYR H H 1 10.111 0.02 . 1 . . . . 12 TYR HN . 7221 14 16 . 1 1 13 13 LYS H H 1 8.557 0.02 . 1 . . . . 13 LYS HN . 7221 14 17 . 1 1 14 14 LEU N N 15 123.536 0.002 . 1 . . . . 14 LEU N . 7221 14 18 . 1 1 14 14 LEU H H 1 9.569 0.02 . 1 . . . . 14 LEU HN . 7221 14 19 . 1 1 15 15 THR N N 15 116.095 0.002 . 1 . . . . 15 THR N . 7221 14 20 . 1 1 15 15 THR H H 1 8.811 0.02 . 1 . . . . 15 THR HN . 7221 14 21 . 1 1 18 18 GLU N N 15 117.802 0.002 . 1 . . . . 18 GLU N . 7221 14 22 . 1 1 20 20 LYS H H 1 8.304 0.02 . 1 . . . . 20 LYS HN . 7221 14 23 . 1 1 21 21 ALA N N 15 117.547 0.002 . 1 . . . . 21 ALA N . 7221 14 24 . 1 1 21 21 ALA H H 1 7.413 0.02 . 1 . . . . 21 ALA HN . 7221 14 25 . 1 1 25 25 PHE H H 1 9.003 0.02 . 1 . . . . 25 PHE HN . 7221 14 26 . 1 1 27 27 GLY H H 1 7.740 0.02 . 1 . . . . 27 GLY HN . 7221 14 27 . 1 1 28 28 GLY N N 15 109.914 0.002 . 1 . . . . 28 GLY N . 7221 14 28 . 1 1 28 28 GLY H H 1 7.807 0.02 . 1 . . . . 28 GLY HN . 7221 14 29 . 1 1 29 29 HIS N N 15 116.962 0.002 . 1 . . . . 29 HIS N . 7221 14 30 . 1 1 29 29 HIS H H 1 8.389 0.02 . 1 . . . . 29 HIS HN . 7221 14 31 . 1 1 30 30 LEU N N 15 123.647 0.002 . 1 . . . . 30 LEU N . 7221 14 32 . 1 1 30 30 LEU H H 1 9.305 0.02 . 1 . . . . 30 LEU HN . 7221 14 33 . 1 1 34 34 LYS N N 15 116.510 0.002 . 1 . . . . 34 LYS N . 7221 14 34 . 1 1 35 35 GLN NE2 N 15 106.979 0.002 . 1 . . . . 35 GLN NE2 . 7221 14 35 . 1 1 35 35 GLN HE21 H 1 6.695 0.02 . 1 . . . . 35 GLN HE21 . 7221 14 36 . 1 1 35 35 GLN HE22 H 1 5.260 0.02 . 1 . . . . 35 GLN HE22 . 7221 14 37 . 1 1 37 37 GLU N N 15 120.461 0.002 . 1 . . . . 37 GLU N . 7221 14 38 . 1 1 38 38 ALA N N 15 121.295 0.002 . 1 . . . . 38 ALA N . 7221 14 39 . 1 1 39 39 ALA H H 1 7.579 0.02 . 1 . . . . 39 ALA HN . 7221 14 40 . 1 1 40 40 ARG N N 15 124.620 0.002 . 1 . . . . 40 ARG N . 7221 14 41 . 1 1 40 40 ARG H H 1 8.821 0.02 . 1 . . . . 40 ARG HN . 7221 14 42 . 1 1 40 40 ARG HE H 1 9.515 0.02 . 1 . . . . 40 ARG H . 7221 14 43 . 1 1 42 42 ILE H H 1 7.318 0.02 . 1 . . . . 42 ILE HN . 7221 14 44 . 1 1 44 44 PHE H H 1 8.047 0.02 . 1 . . . . 44 PHE HN . 7221 14 45 . 1 1 47 47 CYS N N 15 127.201 0.002 . 1 . . . . 47 CYS N . 7221 14 46 . 1 1 47 47 CYS H H 1 8.630 0.02 . 1 . . . . 47 CYS HN . 7221 14 47 . 1 1 48 48 ALA N N 15 121.080 0.002 . 1 . . . . 48 ALA N . 7221 14 48 . 1 1 49 49 ALA N N 15 130.461 0.002 . 1 . . . . 49 ALA N . 7221 14 49 . 1 1 49 49 ALA H H 1 8.336 0.02 . 1 . . . . 49 ALA HN . 7221 14 50 . 1 1 50 50 GLY H H 1 8.703 0.02 . 1 . . . . 50 GLY HN . 7221 14 51 . 1 1 52 52 MET N N 15 118.443 0.002 . 1 . . . . 52 MET N . 7221 14 52 . 1 1 52 52 MET H H 1 9.122 0.02 . 1 . . . . 52 MET HN . 7221 14 53 . 1 1 54 54 LYS H H 1 8.914 0.02 . 1 . . . . 54 LYS HN . 7221 14 54 . 1 1 56 56 ARG HE H 1 7.893 0.02 . 1 . . . . 56 ARG HE . 7221 14 55 . 1 1 69 69 GLY N N 15 114.346 0.002 . 1 . . . . 69 GLY N . 7221 14 56 . 1 1 70 70 PHE N N 15 111.475 0.002 . 1 . . . . 70 PHE N . 7221 14 57 . 1 1 71 71 GLY H H 1 7.384 0.02 . 1 . . . . 71 GLY HN . 7221 14 58 . 1 1 72 72 LYS H H 1 6.968 0.02 . 1 . . . . 72 LYS HN . 7221 14 59 . 1 1 74 74 GLY N N 15 109.599 0.002 . 1 . . . . 74 GLY N . 7221 14 60 . 1 1 77 77 ASP H H 1 7.994 0.02 . 1 . . . . 77 ASP HN . 7221 14 61 . 1 1 81 81 ARG HE H 1 9.918 0.02 . 1 . . . . 81 ARG HE . 7221 14 62 . 1 1 90 90 ALA N N 15 121.305 0.002 . 1 . . . . 90 ALA N . 7221 14 63 . 1 1 91 91 TYR N N 15 117.545 0.002 . 1 . . . . 91 TYR N . 7221 14 64 . 1 1 94 94 ASN N N 15 124.412 0.002 . 1 . . . . 94 ASN N . 7221 14 65 . 1 1 94 94 ASN ND2 N 15 113.230 0.002 . 1 . . . . 94 ASN ND2 . 7221 14 66 . 1 1 94 94 ASN HD21 H 1 7.390 0.02 . 1 . . . . 94 ASN HD21 . 7221 14 67 . 1 1 94 94 ASN HD22 H 1 6.897 0.02 . 1 . . . . 94 ASN HD22 . 7221 14 68 . 1 1 96 96 HIS N N 15 116.881 0.002 . 1 . . . . 96 HIS N . 7221 14 69 . 1 1 96 96 HIS H H 1 8.238 0.02 . 1 . . . . 96 HIS HN . 7221 14 70 . 1 1 97 97 ALA H H 1 7.388 0.02 . 1 . . . . 97 ALA HN . 7221 14 71 . 1 1 98 98 LYS N N 15 127.646 0.02 . 1 . . . . 98 LYS N . 7221 14 72 . 1 1 98 98 LYS H H 1 8.057 0.002 . 1 . . . . 98 LYS HN . 7221 14 73 . 1 1 46 46 VAL N N 15 126.953 0.002 . 1 . . . . 46 VAL N . 7221 14 74 . 1 1 63 63 LYS H H 1 7.565 0.02 . 1 . . . . 63 LYS HN . 7221 14 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_15 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_15 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 15 _Assigned_chem_shift_list.Sample_condition_list_ID 15 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_15 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 15 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.558 0.002 . 1 . . . . 2 VAL N . 7221 15 2 . 1 1 2 2 VAL H H 1 8.452 0.02 . 1 . . . . 2 VAL HN . 7221 15 3 . 1 1 3 3 TYR N N 15 120.788 0.002 . 1 . . . . 3 TYR N . 7221 15 4 . 1 1 3 3 TYR H H 1 8.785 0.02 . 1 . . . . 3 TYR HN . 7221 15 5 . 1 1 4 4 HIS N N 15 122.124 0.002 . 1 . . . . 4 HIS N . 7221 15 6 . 1 1 4 4 HIS H H 1 9.213 0.02 . 1 . . . . 4 HIS HN . 7221 15 7 . 1 1 5 5 ARG H H 1 8.712 0.02 . 1 . . . . 5 ARG HN . 7221 15 8 . 1 1 5 5 ARG HE H 1 8.761 0.02 . 1 . . . . 5 ARG HE . 7221 15 9 . 1 1 6 6 GLU H H 1 8.117 0.02 . 1 . . . . 6 GLU HN . 7221 15 10 . 1 1 7 7 ALA N N 15 123.743 0.002 . 1 . . . . 7 ALA N . 7221 15 11 . 1 1 7 7 ALA H H 1 8.909 0.02 . 1 . . . . 7 ALA HN . 7221 15 12 . 1 1 10 10 GLY N N 15 109.857 0.002 . 1 . . . . 10 GLY N . 7221 15 13 . 1 1 11 11 LYS H H 1 7.984 0.02 . 1 . . . . 11 LYS HN . 7221 15 14 . 1 1 12 12 TYR N N 15 123.802 0.002 . 1 . . . . 12 TYR N . 7221 15 15 . 1 1 12 12 TYR H H 1 10.147 0.02 . 1 . . . . 12 TYR HN . 7221 15 16 . 1 1 13 13 LYS H H 1 8.567 0.02 . 1 . . . . 13 LYS HN . 7221 15 17 . 1 1 14 14 LEU N N 15 123.545 0.002 . 1 . . . . 14 LEU N . 7221 15 18 . 1 1 14 14 LEU H H 1 9.573 0.02 . 1 . . . . 14 LEU HN . 7221 15 19 . 1 1 15 15 THR N N 15 116.086 0.002 . 1 . . . . 15 THR N . 7221 15 20 . 1 1 15 15 THR H H 1 8.808 0.02 . 1 . . . . 15 THR HN . 7221 15 21 . 1 1 18 18 GLU N N 15 117.772 0.002 . 1 . . . . 18 GLU N . 7221 15 22 . 1 1 20 20 LYS H H 1 8.304 0.02 . 1 . . . . 20 LYS HN . 7221 15 23 . 1 1 21 21 ALA N N 15 117.548 0.002 . 1 . . . . 21 ALA N . 7221 15 24 . 1 1 21 21 ALA H H 1 7.410 0.02 . 1 . . . . 21 ALA HN . 7221 15 25 . 1 1 25 25 PHE H H 1 8.999 0.02 . 1 . . . . 25 PHE HN . 7221 15 26 . 1 1 27 27 GLY H H 1 7.740 0.02 . 1 . . . . 27 GLY HN . 7221 15 27 . 1 1 28 28 GLY N N 15 109.971 0.002 . 1 . . . . 28 GLY N . 7221 15 28 . 1 1 28 28 GLY H H 1 7.810 0.02 . 1 . . . . 28 GLY HN . 7221 15 29 . 1 1 29 29 HIS N N 15 117.099 0.002 . 1 . . . . 29 HIS N . 7221 15 30 . 1 1 29 29 HIS H H 1 8.380 0.02 . 1 . . . . 29 HIS HN . 7221 15 31 . 1 1 30 30 LEU N N 15 123.548 0.002 . 1 . . . . 30 LEU N . 7221 15 32 . 1 1 30 30 LEU H H 1 9.290 0.02 . 1 . . . . 30 LEU HN . 7221 15 33 . 1 1 34 34 LYS N N 15 116.510 0.002 . 1 . . . . 34 LYS N . 7221 15 34 . 1 1 35 35 GLN NE2 N 15 106.838 0.002 . 1 . . . . 35 GLN NE2 . 7221 15 35 . 1 1 35 35 GLN HE21 H 1 6.670 0.02 . 1 . . . . 35 GLN HE21 . 7221 15 36 . 1 1 35 35 GLN HE22 H 1 5.245 0.02 . 1 . . . . 35 GLN HE22 . 7221 15 37 . 1 1 37 37 GLU N N 15 120.461 0.002 . 1 . . . . 37 GLU N . 7221 15 38 . 1 1 38 38 ALA N N 15 121.321 0.002 . 1 . . . . 38 ALA N . 7221 15 39 . 1 1 39 39 ALA H H 1 7.579 0.02 . 1 . . . . 39 ALA HN . 7221 15 40 . 1 1 40 40 ARG N N 15 124.620 0.002 . 1 . . . . 40 ARG N . 7221 15 41 . 1 1 40 40 ARG H H 1 8.821 0.02 . 1 . . . . 40 ARG HN . 7221 15 42 . 1 1 40 40 ARG HE H 1 9.515 0.02 . 1 . . . . 40 ARG H . 7221 15 43 . 1 1 42 42 ILE H H 1 7.318 0.02 . 1 . . . . 42 ILE HN . 7221 15 44 . 1 1 44 44 PHE H H 1 8.048 0.02 . 1 . . . . 44 PHE HN . 7221 15 45 . 1 1 47 47 CYS N N 15 127.193 0.002 . 1 . . . . 47 CYS N . 7221 15 46 . 1 1 47 47 CYS H H 1 8.628 0.02 . 1 . . . . 47 CYS HN . 7221 15 47 . 1 1 48 48 ALA N N 15 121.097 0.002 . 1 . . . . 48 ALA N . 7221 15 48 . 1 1 49 49 ALA N N 15 130.419 0.002 . 1 . . . . 49 ALA N . 7221 15 49 . 1 1 49 49 ALA H H 1 8.330 0.02 . 1 . . . . 49 ALA HN . 7221 15 50 . 1 1 50 50 GLY H H 1 8.699 0.02 . 1 . . . . 50 GLY HN . 7221 15 51 . 1 1 52 52 MET N N 15 118.406 0.002 . 1 . . . . 52 MET N . 7221 15 52 . 1 1 52 52 MET H H 1 9.118 0.02 . 1 . . . . 52 MET HN . 7221 15 53 . 1 1 54 54 LYS H H 1 8.914 0.02 . 1 . . . . 54 LYS HN . 7221 15 54 . 1 1 56 56 ARG HE H 1 7.904 0.02 . 1 . . . . 56 ARG HE . 7221 15 55 . 1 1 69 69 GLY N N 15 114.377 0.002 . 1 . . . . 69 GLY N . 7221 15 56 . 1 1 70 70 PHE N N 15 111.461 0.002 . 1 . . . . 70 PHE N . 7221 15 57 . 1 1 71 71 GLY H H 1 7.384 0.02 . 1 . . . . 71 GLY HN . 7221 15 58 . 1 1 72 72 LYS H H 1 6.968 0.02 . 1 . . . . 72 LYS HN . 7221 15 59 . 1 1 74 74 GLY N N 15 109.618 0.002 . 1 . . . . 74 GLY N . 7221 15 60 . 1 1 77 77 ASP H H 1 7.992 0.02 . 1 . . . . 77 ASP HN . 7221 15 61 . 1 1 81 81 ARG HE H 1 9.922 0.02 . 1 . . . . 81 ARG HE . 7221 15 62 . 1 1 90 90 ALA N N 15 121.330 0.002 . 1 . . . . 90 ALA N . 7221 15 63 . 1 1 91 91 TYR N N 15 117.431 0.002 . 1 . . . . 91 TYR N . 7221 15 64 . 1 1 94 94 ASN N N 15 124.384 0.002 . 1 . . . . 94 ASN N . 7221 15 65 . 1 1 94 94 ASN ND2 N 15 113.173 0.002 . 1 . . . . 94 ASN ND2 . 7221 15 66 . 1 1 94 94 ASN HD21 H 1 7.385 0.02 . 1 . . . . 94 ASN HD21 . 7221 15 67 . 1 1 94 94 ASN HD22 H 1 6.891 0.02 . 1 . . . . 94 ASN HD22 . 7221 15 68 . 1 1 96 96 HIS N N 15 117.008 0.002 . 1 . . . . 96 HIS N . 7221 15 69 . 1 1 96 96 HIS H H 1 8.215 0.02 . 1 . . . . 96 HIS HN . 7221 15 70 . 1 1 97 97 ALA H H 1 7.384 0.02 . 1 . . . . 97 ALA HN . 7221 15 71 . 1 1 98 98 LYS N N 15 127.640 0.02 . 1 . . . . 98 LYS N . 7221 15 72 . 1 1 98 98 LYS H H 1 8.054 0.002 . 1 . . . . 98 LYS HN . 7221 15 73 . 1 1 46 46 VAL N N 15 127.015 0.002 . 1 . . . . 46 VAL N . 7221 15 74 . 1 1 63 63 LYS H H 1 7.567 0.02 . 1 . . . . 63 LYS HN . 7221 15 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_16 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_16 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 16 _Assigned_chem_shift_list.Sample_condition_list_ID 16 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_16 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 16 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.385 0.002 . 1 . . . . 2 VAL N . 7221 16 2 . 1 1 2 2 VAL H H 1 8.414 0.02 . 1 . . . . 2 VAL HN . 7221 16 3 . 1 1 3 3 TYR N N 15 120.895 0.002 . 1 . . . . 3 TYR N . 7221 16 4 . 1 1 3 3 TYR H H 1 8.794 0.02 . 1 . . . . 3 TYR HN . 7221 16 5 . 1 1 4 4 HIS N N 15 122.344 0.002 . 1 . . . . 4 HIS N . 7221 16 6 . 1 1 4 4 HIS H H 1 9.168 0.02 . 1 . . . . 4 HIS HN . 7221 16 7 . 1 1 5 5 ARG H H 1 8.692 0.02 . 1 . . . . 5 ARG HN . 7221 16 8 . 1 1 5 5 ARG HE H 1 8.758 0.02 . 1 . . . . 5 ARG HE . 7221 16 9 . 1 1 6 6 GLU H H 1 8.089 0.02 . 1 . . . . 6 GLU HN . 7221 16 10 . 1 1 7 7 ALA N N 15 123.776 0.002 . 1 . . . . 7 ALA N . 7221 16 11 . 1 1 7 7 ALA H H 1 8.934 0.02 . 1 . . . . 7 ALA HN . 7221 16 12 . 1 1 10 10 GLY N N 15 109.888 0.002 . 1 . . . . 10 GLY N . 7221 16 13 . 1 1 11 11 LYS H H 1 7.969 0.02 . 1 . . . . 11 LYS HN . 7221 16 14 . 1 1 12 12 TYR N N 15 124.010 0.002 . 1 . . . . 12 TYR N . 7221 16 15 . 1 1 12 12 TYR H H 1 10.208 0.02 . 1 . . . . 12 TYR HN . 7221 16 16 . 1 1 13 13 LYS H H 1 8.587 0.02 . 1 . . . . 13 LYS HN . 7221 16 17 . 1 1 14 14 LEU N N 15 123.626 0.002 . 1 . . . . 14 LEU N . 7221 16 18 . 1 1 14 14 LEU H H 1 9.583 0.02 . 1 . . . . 14 LEU HN . 7221 16 19 . 1 1 15 15 THR N N 15 116.033 0.002 . 1 . . . . 15 THR N . 7221 16 20 . 1 1 15 15 THR H H 1 8.798 0.02 . 1 . . . . 15 THR HN . 7221 16 21 . 1 1 18 18 GLU N N 15 117.772 0.002 . 1 . . . . 18 GLU N . 7221 16 22 . 1 1 20 20 LYS H H 1 8.304 0.02 . 1 . . . . 20 LYS HN . 7221 16 23 . 1 1 21 21 ALA N N 15 117.498 0.002 . 1 . . . . 21 ALA N . 7221 16 24 . 1 1 21 21 ALA H H 1 7.407 0.02 . 1 . . . . 21 ALA HN . 7221 16 25 . 1 1 25 25 PHE H H 1 8.998 0.02 . 1 . . . . 25 PHE HN . 7221 16 26 . 1 1 27 27 GLY H H 1 7.747 0.02 . 1 . . . . 27 GLY HN . 7221 16 27 . 1 1 28 28 GLY N N 15 110.046 0.002 . 1 . . . . 28 GLY N . 7221 16 28 . 1 1 28 28 GLY H H 1 7.817 0.02 . 1 . . . . 28 GLY HN . 7221 16 29 . 1 1 29 29 HIS N N 15 117.278 0.002 . 1 . . . . 29 HIS N . 7221 16 30 . 1 1 29 29 HIS H H 1 8.357 0.02 . 1 . . . . 29 HIS HN . 7221 16 31 . 1 1 30 30 LEU N N 15 123.437 0.002 . 1 . . . . 30 LEU N . 7221 16 32 . 1 1 30 30 LEU H H 1 9.265 0.02 . 1 . . . . 30 LEU HN . 7221 16 33 . 1 1 34 34 LYS N N 15 116.508 0.002 . 1 . . . . 34 LYS N . 7221 16 34 . 1 1 35 35 GLN NE2 N 15 106.837 0.002 . 1 . . . . 35 GLN NE2 . 7221 16 35 . 1 1 35 35 GLN HE21 H 1 6.670 0.02 . 1 . . . . 35 GLN HE21 . 7221 16 36 . 1 1 35 35 GLN HE22 H 1 5.245 0.02 . 1 . . . . 35 GLN HE22 . 7221 16 37 . 1 1 37 37 GLU N N 15 120.461 0.002 . 1 . . . . 37 GLU N . 7221 16 38 . 1 1 38 38 ALA N N 15 121.308 0.002 . 1 . . . . 38 ALA N . 7221 16 39 . 1 1 39 39 ALA H H 1 7.586 0.02 . 1 . . . . 39 ALA HN . 7221 16 40 . 1 1 40 40 ARG N N 15 124.606 0.002 . 1 . . . . 40 ARG N . 7221 16 41 . 1 1 40 40 ARG H H 1 8.824 0.02 . 1 . . . . 40 ARG HN . 7221 16 42 . 1 1 40 40 ARG HE H 1 9.515 0.02 . 1 . . . . 40 ARG H . 7221 16 43 . 1 1 42 42 ILE H H 1 7.321 0.02 . 1 . . . . 42 ILE HN . 7221 16 44 . 1 1 44 44 PHE H H 1 8.049 0.02 . 1 . . . . 44 PHE HN . 7221 16 45 . 1 1 47 47 CYS N N 15 127.174 0.002 . 1 . . . . 47 CYS N . 7221 16 46 . 1 1 47 47 CYS H H 1 8.617 0.02 . 1 . . . . 47 CYS HN . 7221 16 47 . 1 1 48 48 ALA N N 15 121.234 0.002 . 1 . . . . 48 ALA N . 7221 16 48 . 1 1 49 49 ALA N N 15 130.363 0.002 . 1 . . . . 49 ALA N . 7221 16 49 . 1 1 49 49 ALA H H 1 8.328 0.02 . 1 . . . . 49 ALA HN . 7221 16 50 . 1 1 50 50 GLY H H 1 8.695 0.02 . 1 . . . . 50 GLY HN . 7221 16 51 . 1 1 52 52 MET N N 15 118.302 0.002 . 1 . . . . 52 MET N . 7221 16 52 . 1 1 52 52 MET H H 1 9.114 0.02 . 1 . . . . 52 MET HN . 7221 16 53 . 1 1 54 54 LYS H H 1 8.914 0.02 . 1 . . . . 54 LYS HN . 7221 16 54 . 1 1 56 56 ARG HE H 1 7.904 0.02 . 1 . . . . 56 ARG HE . 7221 16 55 . 1 1 69 69 GLY N N 15 114.377 0.002 . 1 . . . . 69 GLY N . 7221 16 56 . 1 1 70 70 PHE N N 15 111.476 0.002 . 1 . . . . 70 PHE N . 7221 16 57 . 1 1 71 71 GLY H H 1 7.384 0.02 . 1 . . . . 71 GLY HN . 7221 16 58 . 1 1 72 72 LYS H H 1 6.970 0.02 . 1 . . . . 72 LYS HN . 7221 16 59 . 1 1 74 74 GLY N N 15 109.642 0.002 . 1 . . . . 74 GLY N . 7221 16 60 . 1 1 77 77 ASP H H 1 7.990 0.02 . 1 . . . . 77 ASP HN . 7221 16 61 . 1 1 81 81 ARG HE H 1 9.920 0.02 . 1 . . . . 81 ARG HE . 7221 16 62 . 1 1 90 90 ALA N N 15 121.390 0.002 . 1 . . . . 90 ALA N . 7221 16 63 . 1 1 91 91 TYR N N 15 117.293 0.002 . 1 . . . . 91 TYR N . 7221 16 64 . 1 1 94 94 ASN N N 15 124.307 0.002 . 1 . . . . 94 ASN N . 7221 16 65 . 1 1 94 94 ASN ND2 N 15 113.054 0.002 . 1 . . . . 94 ASN ND2 . 7221 16 66 . 1 1 94 94 ASN HD21 H 1 7.383 0.02 . 1 . . . . 94 ASN HD21 . 7221 16 67 . 1 1 94 94 ASN HD22 H 1 6.873 0.02 . 1 . . . . 94 ASN HD22 . 7221 16 68 . 1 1 96 96 HIS N N 15 117.223 0.002 . 1 . . . . 96 HIS N . 7221 16 69 . 1 1 96 96 HIS H H 1 8.174 0.02 . 1 . . . . 96 HIS HN . 7221 16 70 . 1 1 97 97 ALA H H 1 7.381 0.02 . 1 . . . . 97 ALA HN . 7221 16 71 . 1 1 98 98 LYS N N 15 127.620 0.02 . 1 . . . . 98 LYS N . 7221 16 72 . 1 1 98 98 LYS H H 1 8.048 0.002 . 1 . . . . 98 LYS HN . 7221 16 73 . 1 1 46 46 VAL N N 15 127.079 0.002 . 1 . . . . 46 VAL N . 7221 16 74 . 1 1 63 63 LYS H H 1 7.573 0.02 . 1 . . . . 63 LYS HN . 7221 16 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_17 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_17 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 17 _Assigned_chem_shift_list.Sample_condition_list_ID 17 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_17 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 17 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 122.116 0.002 . 1 . . . . 2 VAL N . 7221 17 2 . 1 1 2 2 VAL H H 1 8.358 0.02 . 1 . . . . 2 VAL HN . 7221 17 3 . 1 1 3 3 TYR N N 15 120.975 0.002 . 1 . . . . 3 TYR N . 7221 17 4 . 1 1 3 3 TYR H H 1 8.797 0.02 . 1 . . . . 3 TYR HN . 7221 17 5 . 1 1 4 4 HIS N N 15 122.512 0.002 . 1 . . . . 4 HIS N . 7221 17 6 . 1 1 4 4 HIS H H 1 9.137 0.02 . 1 . . . . 4 HIS HN . 7221 17 7 . 1 1 5 5 ARG H H 1 8.692 0.02 . 1 . . . . 5 ARG HN . 7221 17 8 . 1 1 5 5 ARG HE H 1 8.755 0.02 . 1 . . . . 5 ARG HE . 7221 17 9 . 1 1 6 6 GLU H H 1 8.068 0.02 . 1 . . . . 6 GLU HN . 7221 17 10 . 1 1 7 7 ALA N N 15 123.779 0.002 . 1 . . . . 7 ALA N . 7221 17 11 . 1 1 7 7 ALA H H 1 8.947 0.02 . 1 . . . . 7 ALA HN . 7221 17 12 . 1 1 10 10 GLY N N 15 109.924 0.002 . 1 . . . . 10 GLY N . 7221 17 13 . 1 1 11 11 LYS H H 1 7.957 0.02 . 1 . . . . 11 LYS HN . 7221 17 14 . 1 1 12 12 TYR N N 15 124.101 0.002 . 1 . . . . 12 TYR N . 7221 17 15 . 1 1 12 12 TYR H H 1 10.246 0.02 . 1 . . . . 12 TYR HN . 7221 17 16 . 1 1 13 13 LYS H H 1 8.597 0.02 . 1 . . . . 13 LYS HN . 7221 17 17 . 1 1 14 14 LEU N N 15 123.655 0.002 . 1 . . . . 14 LEU N . 7221 17 18 . 1 1 14 14 LEU H H 1 9.588 0.02 . 1 . . . . 14 LEU HN . 7221 17 19 . 1 1 15 15 THR N N 15 116.012 0.002 . 1 . . . . 15 THR N . 7221 17 20 . 1 1 15 15 THR H H 1 8.789 0.02 . 1 . . . . 15 THR HN . 7221 17 21 . 1 1 18 18 GLU N N 15 117.786 0.002 . 1 . . . . 18 GLU N . 7221 17 22 . 1 1 20 20 LYS H H 1 8.304 0.02 . 1 . . . . 20 LYS HN . 7221 17 23 . 1 1 21 21 ALA N N 15 117.485 0.002 . 1 . . . . 21 ALA N . 7221 17 24 . 1 1 21 21 ALA H H 1 7.401 0.02 . 1 . . . . 21 ALA HN . 7221 17 25 . 1 1 25 25 PHE H H 1 8.992 0.02 . 1 . . . . 25 PHE HN . 7221 17 26 . 1 1 27 27 GLY H H 1 7.747 0.02 . 1 . . . . 27 GLY HN . 7221 17 27 . 1 1 28 28 GLY N N 15 110.107 0.002 . 1 . . . . 28 GLY N . 7221 17 28 . 1 1 28 28 GLY H H 1 7.818 0.02 . 1 . . . . 28 GLY HN . 7221 17 29 . 1 1 29 29 HIS N N 15 117.351 0.002 . 1 . . . . 29 HIS N . 7221 17 30 . 1 1 29 29 HIS H H 1 8.339 0.02 . 1 . . . . 29 HIS HN . 7221 17 31 . 1 1 30 30 LEU N N 15 123.388 0.002 . 1 . . . . 30 LEU N . 7221 17 32 . 1 1 30 30 LEU H H 1 9.249 0.02 . 1 . . . . 30 LEU HN . 7221 17 33 . 1 1 34 34 LYS N N 15 116.498 0.002 . 1 . . . . 34 LYS N . 7221 17 34 . 1 1 35 35 GLN NE2 N 15 106.698 0.002 . 1 . . . . 35 GLN NE2 . 7221 17 35 . 1 1 35 35 GLN HE21 H 1 6.642 0.02 . 1 . . . . 35 GLN HE21 . 7221 17 36 . 1 1 35 35 GLN HE22 H 1 5.222 0.02 . 1 . . . . 35 GLN HE22 . 7221 17 37 . 1 1 37 37 GLU N N 15 120.401 0.002 . 1 . . . . 37 GLU N . 7221 17 38 . 1 1 38 38 ALA N N 15 121.314 0.002 . 1 . . . . 38 ALA N . 7221 17 39 . 1 1 39 39 ALA H H 1 7.592 0.02 . 1 . . . . 39 ALA HN . 7221 17 40 . 1 1 40 40 ARG N N 15 124.606 0.002 . 1 . . . . 40 ARG N . 7221 17 41 . 1 1 40 40 ARG H H 1 8.824 0.02 . 1 . . . . 40 ARG HN . 7221 17 42 . 1 1 40 40 ARG HE H 1 9.515 0.02 . 1 . . . . 40 ARG H . 7221 17 43 . 1 1 42 42 ILE H H 1 7.321 0.02 . 1 . . . . 42 ILE HN . 7221 17 44 . 1 1 44 44 PHE H H 1 8.049 0.02 . 1 . . . . 44 PHE HN . 7221 17 45 . 1 1 47 47 CYS N N 15 127.125 0.002 . 1 . . . . 47 CYS N . 7221 17 46 . 1 1 47 47 CYS H H 1 8.610 0.02 . 1 . . . . 47 CYS HN . 7221 17 47 . 1 1 48 48 ALA N N 15 121.285 0.002 . 1 . . . . 48 ALA N . 7221 17 48 . 1 1 49 49 ALA N N 15 130.292 0.002 . 1 . . . . 49 ALA N . 7221 17 49 . 1 1 49 49 ALA H H 1 8.325 0.02 . 1 . . . . 49 ALA HN . 7221 17 50 . 1 1 50 50 GLY H H 1 8.686 0.02 . 1 . . . . 50 GLY HN . 7221 17 51 . 1 1 52 52 MET N N 15 118.278 0.002 . 1 . . . . 52 MET N . 7221 17 52 . 1 1 52 52 MET H H 1 9.111 0.02 . 1 . . . . 52 MET HN . 7221 17 53 . 1 1 54 54 LYS H H 1 8.926 0.02 . 1 . . . . 54 LYS HN . 7221 17 54 . 1 1 56 56 ARG HE H 1 7.904 0.02 . 1 . . . . 56 ARG HE . 7221 17 55 . 1 1 69 69 GLY N N 15 114.377 0.002 . 1 . . . . 69 GLY N . 7221 17 56 . 1 1 70 70 PHE N N 15 111.466 0.002 . 1 . . . . 70 PHE N . 7221 17 57 . 1 1 71 71 GLY H H 1 7.384 0.02 . 1 . . . . 71 GLY HN . 7221 17 58 . 1 1 72 72 LYS H H 1 6.970 0.02 . 1 . . . . 72 LYS HN . 7221 17 59 . 1 1 74 74 GLY N N 15 109.625 0.002 . 1 . . . . 74 GLY N . 7221 17 60 . 1 1 77 77 ASP H H 1 7.986 0.02 . 1 . . . . 77 ASP HN . 7221 17 61 . 1 1 81 81 ARG HE H 1 9.925 0.02 . 1 . . . . 81 ARG HE . 7221 17 62 . 1 1 90 90 ALA N N 15 121.438 0.002 . 1 . . . . 90 ALA N . 7221 17 63 . 1 1 91 91 TYR N N 15 117.169 0.002 . 1 . . . . 91 TYR N . 7221 17 64 . 1 1 94 94 ASN N N 15 124.245 0.002 . 1 . . . . 94 ASN N . 7221 17 65 . 1 1 94 94 ASN ND2 N 15 112.937 0.002 . 1 . . . . 94 ASN ND2 . 7221 17 66 . 1 1 94 94 ASN HD21 H 1 7.373 0.02 . 1 . . . . 94 ASN HD21 . 7221 17 67 . 1 1 94 94 ASN HD22 H 1 6.865 0.02 . 1 . . . . 94 ASN HD22 . 7221 17 68 . 1 1 96 96 HIS N N 15 117.395 0.002 . 1 . . . . 96 HIS N . 7221 17 69 . 1 1 96 96 HIS H H 1 8.135 0.02 . 1 . . . . 96 HIS HN . 7221 17 70 . 1 1 97 97 ALA H H 1 7.379 0.02 . 1 . . . . 97 ALA HN . 7221 17 71 . 1 1 98 98 LYS N N 15 127.550 0.02 . 1 . . . . 98 LYS N . 7221 17 72 . 1 1 98 98 LYS H H 1 8.034 0.002 . 1 . . . . 98 LYS HN . 7221 17 73 . 1 1 46 46 VAL N N 15 127.125 0.002 . 1 . . . . 46 VAL N . 7221 17 74 . 1 1 63 63 LYS H H 1 7.573 0.02 . 1 . . . . 63 LYS HN . 7221 17 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_18 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_18 _Assigned_chem_shift_list.Entry_ID 7221 _Assigned_chem_shift_list.ID 18 _Assigned_chem_shift_list.Sample_condition_list_ID 8 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_8 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 1H15N_HSQC_(example) 1 $sample_1 isotropic 7221 18 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 VAL N N 15 121.950 0.002 . 1 . . . . 2 VAL N . 7221 18 2 . 1 1 2 2 VAL H H 1 8.308 0.02 . 1 . . . . 2 VAL HN . 7221 18 3 . 1 1 3 3 TYR N N 15 120.996 0.002 . 1 . . . . 3 TYR N . 7221 18 4 . 1 1 3 3 TYR H H 1 8.802 0.02 . 1 . . . . 3 TYR HN . 7221 18 5 . 1 1 4 4 HIS N N 15 122.569 0.002 . 1 . . . . 4 HIS N . 7221 18 6 . 1 1 4 4 HIS H H 1 9.123 0.02 . 1 . . . . 4 HIS HN . 7221 18 7 . 1 1 5 5 ARG H H 1 8.673 0.02 . 1 . . . . 5 ARG HN . 7221 18 8 . 1 1 5 5 ARG HE H 1 8.755 0.02 . 1 . . . . 5 ARG HE . 7221 18 9 . 1 1 6 6 GLU H H 1 8.058 0.02 . 1 . . . . 6 GLU HN . 7221 18 10 . 1 1 7 7 ALA N N 15 123.787 0.002 . 1 . . . . 7 ALA N . 7221 18 11 . 1 1 7 7 ALA H H 1 8.953 0.02 . 1 . . . . 7 ALA HN . 7221 18 12 . 1 1 10 10 GLY N N 15 109.924 0.002 . 1 . . . . 10 GLY N . 7221 18 13 . 1 1 11 11 LYS H H 1 7.954 0.02 . 1 . . . . 11 LYS HN . 7221 18 14 . 1 1 12 12 TYR N N 15 124.149 0.002 . 1 . . . . 12 TYR N . 7221 18 15 . 1 1 12 12 TYR H H 1 10.263 0.02 . 1 . . . . 12 TYR HN . 7221 18 16 . 1 1 13 13 LYS H H 1 8.604 0.02 . 1 . . . . 13 LYS HN . 7221 18 17 . 1 1 14 14 LEU N N 15 123.675 0.002 . 1 . . . . 14 LEU N . 7221 18 18 . 1 1 14 14 LEU H H 1 9.591 0.02 . 1 . . . . 14 LEU HN . 7221 18 19 . 1 1 15 15 THR N N 15 116.005 0.002 . 1 . . . . 15 THR N . 7221 18 20 . 1 1 15 15 THR H H 1 8.788 0.02 . 1 . . . . 15 THR HN . 7221 18 21 . 1 1 18 18 GLU N N 15 117.779 0.002 . 1 . . . . 18 GLU N . 7221 18 22 . 1 1 20 20 LYS H H 1 8.304 0.02 . 1 . . . . 20 LYS HN . 7221 18 23 . 1 1 21 21 ALA N N 15 117.485 0.002 . 1 . . . . 21 ALA N . 7221 18 24 . 1 1 21 21 ALA H H 1 7.401 0.02 . 1 . . . . 21 ALA HN . 7221 18 25 . 1 1 25 25 PHE H H 1 8.990 0.02 . 1 . . . . 25 PHE HN . 7221 18 26 . 1 1 27 27 GLY H H 1 7.748 0.02 . 1 . . . . 27 GLY HN . 7221 18 27 . 1 1 28 28 GLY N N 15 110.119 0.002 . 1 . . . . 28 GLY N . 7221 18 28 . 1 1 28 28 GLY H H 1 7.821 0.02 . 1 . . . . 28 GLY HN . 7221 18 29 . 1 1 29 29 HIS N N 15 117.412 0.002 . 1 . . . . 29 HIS N . 7221 18 30 . 1 1 29 29 HIS H H 1 8.328 0.02 . 1 . . . . 29 HIS HN . 7221 18 31 . 1 1 30 30 LEU N N 15 123.339 0.002 . 1 . . . . 30 LEU N . 7221 18 32 . 1 1 30 30 LEU H H 1 9.240 0.02 . 1 . . . . 30 LEU HN . 7221 18 33 . 1 1 34 34 LYS N N 15 116.498 0.002 . 1 . . . . 34 LYS N . 7221 18 34 . 1 1 35 35 GLN NE2 N 15 106.663 0.002 . 1 . . . . 35 GLN NE2 . 7221 18 35 . 1 1 35 35 GLN HE21 H 1 6.637 0.02 . 1 . . . . 35 GLN HE21 . 7221 18 36 . 1 1 35 35 GLN HE22 H 1 5.219 0.02 . 1 . . . . 35 GLN HE22 . 7221 18 37 . 1 1 37 37 GLU N N 15 120.401 0.002 . 1 . . . . 37 GLU N . 7221 18 38 . 1 1 38 38 ALA N N 15 121.314 0.002 . 1 . . . . 38 ALA N . 7221 18 39 . 1 1 39 39 ALA H H 1 7.596 0.02 . 1 . . . . 39 ALA HN . 7221 18 40 . 1 1 40 40 ARG N N 15 124.606 0.002 . 1 . . . . 40 ARG N . 7221 18 41 . 1 1 40 40 ARG H H 1 8.824 0.02 . 1 . . . . 40 ARG HN . 7221 18 42 . 1 1 40 40 ARG HE H 1 9.515 0.02 . 1 . . . . 40 ARG H . 7221 18 43 . 1 1 42 42 ILE H H 1 7.321 0.02 . 1 . . . . 42 ILE HN . 7221 18 44 . 1 1 44 44 PHE H H 1 8.049 0.02 . 1 . . . . 44 PHE HN . 7221 18 45 . 1 1 47 47 CYS N N 15 127.125 0.002 . 1 . . . . 47 CYS N . 7221 18 46 . 1 1 47 47 CYS H H 1 8.607 0.02 . 1 . . . . 47 CYS HN . 7221 18 47 . 1 1 48 48 ALA N N 15 121.310 0.002 . 1 . . . . 48 ALA N . 7221 18 48 . 1 1 49 49 ALA N N 15 130.292 0.002 . 1 . . . . 49 ALA N . 7221 18 49 . 1 1 49 49 ALA H H 1 8.325 0.02 . 1 . . . . 49 ALA HN . 7221 18 50 . 1 1 50 50 GLY H H 1 8.686 0.02 . 1 . . . . 50 GLY HN . 7221 18 51 . 1 1 52 52 MET N N 15 118.278 0.002 . 1 . . . . 52 MET N . 7221 18 52 . 1 1 52 52 MET H H 1 9.111 0.02 . 1 . . . . 52 MET HN . 7221 18 53 . 1 1 54 54 LYS H H 1 8.926 0.02 . 1 . . . . 54 LYS HN . 7221 18 54 . 1 1 56 56 ARG HE H 1 7.904 0.02 . 1 . . . . 56 ARG HE . 7221 18 55 . 1 1 69 69 GLY N N 15 114.377 0.002 . 1 . . . . 69 GLY N . 7221 18 56 . 1 1 70 70 PHE N N 15 111.466 0.002 . 1 . . . . 70 PHE N . 7221 18 57 . 1 1 71 71 GLY H H 1 7.387 0.02 . 1 . . . . 71 GLY HN . 7221 18 58 . 1 1 72 72 LYS H H 1 6.970 0.02 . 1 . . . . 72 LYS HN . 7221 18 59 . 1 1 74 74 GLY N N 15 109.625 0.002 . 1 . . . . 74 GLY N . 7221 18 60 . 1 1 77 77 ASP H H 1 7.986 0.02 . 1 . . . . 77 ASP HN . 7221 18 61 . 1 1 81 81 ARG HE H 1 9.925 0.02 . 1 . . . . 81 ARG HE . 7221 18 62 . 1 1 90 90 ALA N N 15 121.438 0.002 . 1 . . . . 90 ALA N . 7221 18 63 . 1 1 91 91 TYR N N 15 117.161 0.002 . 1 . . . . 91 TYR N . 7221 18 64 . 1 1 94 94 ASN N N 15 124.184 0.002 . 1 . . . . 94 ASN N . 7221 18 65 . 1 1 94 94 ASN ND2 N 15 112.814 0.002 . 1 . . . . 94 ASN ND2 . 7221 18 66 . 1 1 94 94 ASN HD21 H 1 7.368 0.02 . 1 . . . . 94 ASN HD21 . 7221 18 67 . 1 1 94 94 ASN HD22 H 1 6.857 0.02 . 1 . . . . 94 ASN HD22 . 7221 18 68 . 1 1 96 96 HIS N N 15 117.489 0.002 . 1 . . . . 96 HIS N . 7221 18 69 . 1 1 96 96 HIS H H 1 8.112 0.02 . 1 . . . . 96 HIS HN . 7221 18 70 . 1 1 97 97 ALA H H 1 7.383 0.02 . 1 . . . . 97 ALA HN . 7221 18 71 . 1 1 98 98 LYS N N 15 127.480 0.02 . 1 . . . . 98 LYS N . 7221 18 72 . 1 1 98 98 LYS H H 1 8.022 0.002 . 1 . . . . 98 LYS HN . 7221 18 73 . 1 1 46 46 VAL N N 15 127.139 0.002 . 1 . . . . 46 VAL N . 7221 18 74 . 1 1 63 63 LYS H H 1 7.577 0.02 . 1 . . . . 63 LYS HN . 7221 18 stop_ save_