################################### # 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_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19867 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 'These are all anisotropic (not isotropic in solution) chemical shifts.' _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 '2D PISEMA' 1 $sample_1 . 19867 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 31 31 VAL N N 15 221.3 . . . . . . A 31 VAL N . 19867 1 2 . 1 1 32 32 TRP N N 15 210.3 . . . . . . A 32 TRP N . 19867 1 3 . 1 1 33 33 PHE N N 15 203.5 . . . . . . A 33 PHE N . 19867 1 4 . 1 1 34 34 VAL N N 15 211.5 . . . . . . A 34 VAL N . 19867 1 5 . 1 1 35 35 SER N N 15 227.5 . . . . . . A 35 SER N . 19867 1 6 . 1 1 36 36 LEU N N 15 206.9 . . . . . . A 36 LEU N . 19867 1 7 . 1 1 37 37 PHE N N 15 209.4 . . . . . . A 37 PHE N . 19867 1 8 . 1 1 38 38 ILE N N 15 222.0 . . . . . . A 38 ILE N . 19867 1 9 . 1 1 39 39 GLY N N 15 220.4 . . . . . . A 39 GLY N . 19867 1 10 . 1 1 40 40 LEU N N 15 198.3 . . . . . . A 40 LEU N . 19867 1 11 . 1 1 41 41 MET N N 15 202.9 . . . . . . A 41 MET N . 19867 1 12 . 1 1 42 42 LEU N N 15 226.0 . . . . . . A 42 LEU N . 19867 1 13 . 1 1 43 43 ILE N N 15 208.6 . . . . . . A 43 ILE N . 19867 1 14 . 1 1 45 45 LEU N N 15 224.6 . . . . . . A 45 LEU N . 19867 1 15 . 1 1 46 46 ILE N N 15 225.3 . . . . . . A 46 ILE N . 19867 1 16 . 1 1 47 47 TRP N N 15 188.6 . . . . . . A 47 TRP N . 19867 1 17 . 1 1 48 48 LEU N N 15 215.8 . . . . . . A 48 LEU N . 19867 1 18 . 1 1 49 49 MET N N 15 222.5 . . . . . . A 49 MET N . 19867 1 19 . 1 1 50 50 VAL N N 15 171.3 . . . . . . A 50 VAL N . 19867 1 20 . 1 1 51 51 PHE N N 15 225.1 . . . . . . A 51 PHE N . 19867 1 21 . 1 1 53 53 LEU N N 15 174.3 . . . . . . A 53 LEU N . 19867 1 22 . 1 1 73 73 TRP N N 15 224.6 . . . . . . A 73 TRP N . 19867 1 23 . 1 1 74 74 ASN N N 15 208.9 . . . . . . A 74 ASN N . 19867 1 24 . 1 1 75 75 TYR N N 15 189.7 . . . . . . A 75 TYR N . 19867 1 25 . 1 1 76 76 ALA N N 15 220.9 . . . . . . A 76 ALA N . 19867 1 26 . 1 1 77 77 ILE N N 15 224.8 . . . . . . A 77 ILE N . 19867 1 27 . 1 1 78 78 ALA N N 15 200.8 . . . . . . A 78 ALA N . 19867 1 28 . 1 1 79 79 PHE N N 15 219.1 . . . . . . A 79 PHE N . 19867 1 29 . 1 1 80 80 ALA N N 15 228.5 . . . . . . A 80 ALA N . 19867 1 30 . 1 1 81 81 PHE N N 15 210.0 . . . . . . A 81 PHE N . 19867 1 31 . 1 1 82 82 MET N N 15 193.7 . . . . . . A 82 MET N . 19867 1 32 . 1 1 83 83 ILE N N 15 218.1 . . . . . . A 83 ILE N . 19867 1 33 . 1 1 84 84 THR N N 15 223.0 . . . . . . A 84 THR N . 19867 1 34 . 1 1 85 85 GLY N N 15 203.3 . . . . . . A 85 GLY N . 19867 1 35 . 1 1 86 86 LEU N N 15 203.8 . . . . . . A 86 LEU N . 19867 1 36 . 1 1 87 87 LEU N N 15 230.4 . . . . . . A 87 LEU N . 19867 1 37 . 1 1 88 88 LEU N N 15 219.1 . . . . . . A 88 LEU N . 19867 1 38 . 1 1 89 89 THR N N 15 215.8 . . . . . . A 89 THR N . 19867 1 39 . 1 1 90 90 MET N N 15 207.4 . . . . . . A 90 MET N . 19867 1 40 . 1 1 91 91 ARG N N 15 177.3 . . . . . . A 91 ARG N . 19867 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_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 19867 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 'These are all isotropic chemical shifts.' _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 '2D PISEMA' 1 $sample_1 . 19867 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 38 38 ILE C C 13 177.2 . . . . . . . 38 ILE C . 19867 2 2 . 1 1 38 38 ILE CA C 13 66.21 . . . . . . . 38 ILE CA . 19867 2 3 . 1 1 38 38 ILE CB C 13 37.98 . . . . . . . 38 ILE CB . 19867 2 4 . 1 1 38 38 ILE CG1 C 13 29.87 . . . . . . . 38 ILE CG1 . 19867 2 5 . 1 1 38 38 ILE CG2 C 13 17.26 . . . . . . . 38 ILE CG2 . 19867 2 6 . 1 1 38 38 ILE CD1 C 13 15.93 . . . . . . . 38 ILE CD1 . 19867 2 7 . 1 1 38 38 ILE N N 15 121.0 . . . . . . . 38 ILE N . 19867 2 8 . 1 1 39 39 GLY C C 13 174.2 . . . . . . . 39 GLY C . 19867 2 9 . 1 1 39 39 GLY CA C 13 47.19 . . . . . . . 39 GLY CA . 19867 2 10 . 1 1 39 39 GLY N N 15 108.0 . . . . . . . 39 GLY N . 19867 2 11 . 1 1 40 40 LEU C C 13 178.4 . . . . . . . 40 LEU C . 19867 2 12 . 1 1 40 40 LEU CA C 13 58.45 . . . . . . . 40 LEU CA . 19867 2 13 . 1 1 40 40 LEU CB C 13 41.81 . . . . . . . 40 LEU CB . 19867 2 14 . 1 1 40 40 LEU N N 15 122.0 . . . . . . . 40 LEU N . 19867 2 15 . 1 1 41 41 MET C C 13 178.6 . . . . . . . 41 MET C . 19867 2 16 . 1 1 41 41 MET CA C 13 58.96 . . . . . . . 41 MET CA . 19867 2 17 . 1 1 41 41 MET CB C 13 33.25 . . . . . . . 41 MET CB . 19867 2 18 . 1 1 41 41 MET CG C 13 30.59 . . . . . . . 41 MET CG . 19867 2 19 . 1 1 41 41 MET N N 15 121.0 . . . . . . . 41 MET N . 19867 2 20 . 1 1 42 42 LEU C C 13 178.4 . . . . . . . 42 LEU C . 19867 2 21 . 1 1 42 42 LEU CA C 13 58.32 . . . . . . . 42 LEU CA . 19867 2 22 . 1 1 42 42 LEU CB C 13 41.6 . . . . . . . 42 LEU CB . 19867 2 23 . 1 1 42 42 LEU CG C 13 27.25 . . . . . . . 42 LEU CG . 19867 2 24 . 1 1 42 42 LEU N N 15 121.0 . . . . . . . 42 LEU N . 19867 2 25 . 1 1 43 43 ILE C C 13 177.2 . . . . . . . 43 ILE C . 19867 2 26 . 1 1 43 43 ILE CA C 13 64.17 . . . . . . . 43 ILE CA . 19867 2 27 . 1 1 43 43 ILE CB C 13 36.96 . . . . . . . 43 ILE CB . 19867 2 28 . 1 1 43 43 ILE CG1 C 13 27.78 . . . . . . . 43 ILE CG1 . 19867 2 29 . 1 1 43 43 ILE CG2 C 13 18.08 . . . . . . . 43 ILE CG2 . 19867 2 30 . 1 1 43 43 ILE N N 15 117.0 . . . . . . . 43 ILE N . 19867 2 31 . 1 1 48 48 LEU C C 13 178.6 . . . . . . . 48 LEU C . 19867 2 32 . 1 1 48 48 LEU CA C 13 58.45 . . . . . . . 48 LEU CA . 19867 2 33 . 1 1 48 48 LEU CB C 13 42.22 . . . . . . . 48 LEU CB . 19867 2 34 . 1 1 48 48 LEU N N 15 121.5 . . . . . . . 48 LEU N . 19867 2 35 . 1 1 49 49 MET C C 13 177.9 . . . . . . . 49 MET C . 19867 2 36 . 1 1 49 49 MET CA C 13 61.29 . . . . . . . 49 MET CA . 19867 2 37 . 1 1 49 49 MET CB C 13 34.32 . . . . . . . 49 MET CB . 19867 2 38 . 1 1 49 49 MET N N 15 120.3 . . . . . . . 49 MET N . 19867 2 39 . 1 1 50 50 VAL C C 13 177.0 . . . . . . . 50 VAL C . 19867 2 40 . 1 1 50 50 VAL CA C 13 66.39 . . . . . . . 50 VAL CA . 19867 2 41 . 1 1 50 50 VAL CB C 13 31.89 . . . . . . . 50 VAL CB . 19867 2 42 . 1 1 50 50 VAL N N 15 118.0 . . . . . . . 50 VAL N . 19867 2 43 . 1 1 75 75 TYR C C 13 177.2 . . . . . . . 75 TYR C . 19867 2 44 . 1 1 75 75 TYR CA C 13 55.42 . . . . . . . 75 TYR CA . 19867 2 45 . 1 1 75 75 TYR CB C 13 37.7 . . . . . . . 75 TYR CB . 19867 2 46 . 1 1 75 75 TYR N N 15 118.0 . . . . . . . 75 TYR N . 19867 2 47 . 1 1 76 76 ALA C C 13 177.7 . . . . . . . 76 ALA C . 19867 2 48 . 1 1 76 76 ALA CA C 13 55.73 . . . . . . . 76 ALA CA . 19867 2 49 . 1 1 76 76 ALA CB C 13 17.66 . . . . . . . 76 ALA CB . 19867 2 50 . 1 1 76 76 ALA N N 15 123.0 . . . . . . . 76 ALA N . 19867 2 51 . 1 1 77 77 ILE C C 13 177.9 . . . . . . . 77 ILE C . 19867 2 52 . 1 1 77 77 ILE CA C 13 66.49 . . . . . . . 77 ILE CA . 19867 2 53 . 1 1 77 77 ILE CB C 13 38.12 . . . . . . . 77 ILE CB . 19867 2 54 . 1 1 77 77 ILE CG1 C 13 24.2 . . . . . . . 77 ILE CG1 . 19867 2 55 . 1 1 77 77 ILE N N 15 120.0 . . . . . . . 77 ILE N . 19867 2 56 . 1 1 78 78 ALA C C 13 177.5 . . . . . . . 78 ALA C . 19867 2 57 . 1 1 78 78 ALA CA C 13 52.99 . . . . . . . 78 ALA CA . 19867 2 58 . 1 1 78 78 ALA CB C 13 18.61 . . . . . . . 78 ALA CB . 19867 2 59 . 1 1 78 78 ALA N N 15 122.0 . . . . . . . 78 ALA N . 19867 2 60 . 1 1 79 79 PHE C C 13 177.6 . . . . . . . 79 PHE C . 19867 2 61 . 1 1 79 79 PHE CA C 13 61.5 . . . . . . . 79 PHE CA . 19867 2 62 . 1 1 79 79 PHE CB C 13 38.33 . . . . . . . 79 PHE CB . 19867 2 63 . 1 1 79 79 PHE N N 15 119.0 . . . . . . . 79 PHE N . 19867 2 64 . 1 1 80 80 ALA C C 13 178.2 . . . . . . . 80 ALA C . 19867 2 65 . 1 1 80 80 ALA CA C 13 55.1 . . . . . . . 80 ALA CA . 19867 2 66 . 1 1 80 80 ALA CB C 13 17.97 . . . . . . . 80 ALA CB . 19867 2 67 . 1 1 80 80 ALA N N 15 121.0 . . . . . . . 80 ALA N . 19867 2 68 . 1 1 81 81 PHE C C 13 175.4 . . . . . . . 81 PHE C . 19867 2 69 . 1 1 81 81 PHE CA C 13 57.53 . . . . . . . 81 PHE CA . 19867 2 70 . 1 1 81 81 PHE CB C 13 39.28 . . . . . . . 81 PHE CB . 19867 2 71 . 1 1 81 81 PHE N N 15 118.0 . . . . . . . 81 PHE N . 19867 2 72 . 1 1 82 82 MET C C 13 177.8 . . . . . . . 82 MET C . 19867 2 73 . 1 1 82 82 MET CA C 13 60.16 . . . . . . . 82 MET CA . 19867 2 74 . 1 1 82 82 MET CB C 13 33.58 . . . . . . . 82 MET CB . 19867 2 75 . 1 1 82 82 MET N N 15 123.0 . . . . . . . 82 MET N . 19867 2 76 . 1 1 83 83 ILE C C 13 177.6 . . . . . . . 83 ILE C . 19867 2 77 . 1 1 83 83 ILE CA C 13 66.57 . . . . . . . 83 ILE CA . 19867 2 78 . 1 1 83 83 ILE CB C 13 38.95 . . . . . . . 83 ILE CB . 19867 2 79 . 1 1 83 83 ILE N N 15 119.0 . . . . . . . 83 ILE N . 19867 2 80 . 1 1 84 84 THR C C 13 174.5 . . . . . . . 84 THR C . 19867 2 81 . 1 1 84 84 THR CA C 13 62.33 . . . . . . . 84 THR CA . 19867 2 82 . 1 1 84 84 THR CB C 13 67.76 . . . . . . . 84 THR CB . 19867 2 83 . 1 1 84 84 THR N N 15 113.0 . . . . . . . 84 THR N . 19867 2 84 . 1 1 85 85 GLY C C 13 176.4 . . . . . . . 85 GLY C . 19867 2 85 . 1 1 85 85 GLY CA C 13 47.6 . . . . . . . 85 GLY CA . 19867 2 86 . 1 1 85 85 GLY N N 15 109.0 . . . . . . . 85 GLY N . 19867 2 stop_ save_