################################### # 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 18952 _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 . _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 1H-15N HSQC' . . . 18952 1 4 '2D PISEMA' . . . 18952 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 GLU H H 1 9.24 . . 1 . . . B 2 GLU H . 18952 1 2 . 1 1 2 2 GLU N N 15 121.80 . . 1 . . . B 2 GLU N . 18952 1 3 . 1 1 3 3 LYS H H 1 8.27 . . 1 . . . B 3 LYS H . 18952 1 4 . 1 1 3 3 LYS N N 15 120.20 . . 1 . . . B 3 LYS N . 18952 1 5 . 1 1 4 4 VAL H H 1 7.75 . . 1 . . . B 4 VAL H . 18952 1 6 . 1 1 4 4 VAL N N 15 117.60 . . 1 . . . B 4 VAL N . 18952 1 7 . 1 1 5 5 GLN H H 1 8.19 . . 1 . . . B 5 GLN H . 18952 1 8 . 1 1 5 5 GLN N N 15 120.80 . . 1 . . . B 5 GLN N . 18952 1 9 . 1 1 6 6 TYR H H 1 8.02 . . 1 . . . B 6 TYR H . 18952 1 10 . 1 1 6 6 TYR N N 15 119.30 . . 1 . . . B 6 TYR N . 18952 1 11 . 1 1 7 7 LEU H H 1 8.11 . . 1 . . . B 7 LEU H . 18952 1 12 . 1 1 7 7 LEU N N 15 120.40 . . 1 . . . B 7 LEU N . 18952 1 13 . 1 1 8 8 THR H H 1 7.89 . . 1 . . . B 8 THR H . 18952 1 14 . 1 1 8 8 THR N N 15 111.20 . . 1 . . . B 8 THR N . 18952 1 15 . 1 1 9 9 ARG H H 1 8.22 . . 1 . . . B 9 ARG H . 18952 1 16 . 1 1 9 9 ARG N N 15 120.70 . . 1 . . . B 9 ARG N . 18952 1 17 . 1 1 10 10 SER H H 1 7.99 . . 1 . . . B 10 SER H . 18952 1 18 . 1 1 10 10 SER N N 15 114.50 . . 1 . . . B 10 SER N . 18952 1 19 . 1 1 11 11 ALA H H 1 8.06 . . 1 . . . B 11 ALA H . 18952 1 20 . 1 1 11 11 ALA N N 15 124.00 . . 1 . . . B 11 ALA N . 18952 1 21 . 1 1 12 12 ILE H H 1 7.78 . . 1 . . . B 12 ILE H . 18952 1 22 . 1 1 12 12 ILE N N 15 115.90 . . 1 . . . B 12 ILE N . 18952 1 23 . 1 1 13 13 ARG H H 1 7.91 . . 1 . . . B 13 ARG H . 18952 1 24 . 1 1 13 13 ARG N N 15 121.10 . . 1 . . . B 13 ARG N . 18952 1 25 . 1 1 14 14 ARG H H 1 8.06 . . 1 . . . B 14 ARG H . 18952 1 26 . 1 1 14 14 ARG N N 15 120.27 . . 1 . . . B 14 ARG N . 18952 1 27 . 1 1 15 15 ALA H H 1 8.23 . . 1 . . . B 15 ALA H . 18952 1 28 . 1 1 15 15 ALA N N 15 123.90 . . 1 . . . B 15 ALA N . 18952 1 29 . 1 1 16 16 SEP H H 1 8.42 . . 1 . . . B 16 SEP H . 18952 1 30 . 1 1 16 16 SEP N N 15 113.00 . . 1 . . . B 16 SEP N . 18952 1 31 . 1 1 17 17 THR H H 1 7.82 . . 1 . . . B 17 THR H . 18952 1 32 . 1 1 17 17 THR N N 15 113.00 . . 1 . . . B 17 THR N . 18952 1 33 . 1 1 18 18 ILE H H 1 7.72 . . 1 . . . B 18 ILE H . 18952 1 34 . 1 1 18 18 ILE N N 15 122.10 . . 1 . . . B 18 ILE N . 18952 1 35 . 1 1 19 19 GLU H H 1 8.25 . . 1 . . . B 19 GLU H . 18952 1 36 . 1 1 19 19 GLU N N 15 124.80 . . 1 . . . B 19 GLU N . 18952 1 37 . 1 1 20 20 MET H H 1 8.48 . . 1 . . . B 20 MET H . 18952 1 38 . 1 1 20 20 MET N N 15 122.70 . . 1 . . . B 20 MET N . 18952 1 39 . 1 1 22 22 GLN H H 1 8.71 . . 1 . . . B 22 GLN H . 18952 1 40 . 1 1 22 22 GLN N N 15 121.60 . . 1 . . . B 22 GLN N . 18952 1 41 . 1 1 23 23 GLN H H 1 8.62 . . 1 . . . B 23 GLN H . 18952 1 42 . 1 1 23 23 GLN N N 15 119.00 . . 1 . . . B 23 GLN N . 18952 1 43 . 1 1 24 24 ALA H H 1 7.84 . . 1 . . . B 24 ALA H . 18952 1 44 . 1 1 24 24 ALA N N 15 122.40 . . 1 . . . B 24 ALA N . 18952 1 45 . 1 1 26 26 GLN H H 1 8.78 . . 1 . . . B 26 GLN H . 18952 1 46 . 1 1 26 26 GLN N N 15 118.34 . . 1 . . . B 26 GLN N . 18952 1 47 . 1 1 27 27 ASN H H 1 8.00 . . 1 . . . B 27 ASN H . 18952 1 48 . 1 1 27 27 ASN N N 15 117.92 . . 1 . . . B 27 ASN N . 18952 1 49 . 1 1 28 28 LEU H H 1 8.21 . . 1 . . . B 28 LEU H . 18952 1 50 . 1 1 28 28 LEU N N 15 121.40 . . 1 . . . B 28 LEU N . 18952 1 51 . 1 1 29 29 GLN H H 1 8.13 . . 1 . . . B 29 GLN H . 18952 1 52 . 1 1 29 29 GLN N N 15 117.93 . . 1 . . . B 29 GLN N . 18952 1 53 . 1 1 30 30 ASN H H 1 8.10 . . 1 . . . B 30 ASN H . 18952 1 54 . 1 1 30 30 ASN N N 15 117.04 . . 1 . . . B 30 ASN N . 18952 1 55 . 1 1 31 31 LEU H H 1 8.06 . . 1 . . . B 31 LEU H . 18952 1 56 . 1 1 31 31 LEU N N 15 121.20 . . 1 . . . B 31 LEU N . 18952 1 57 . 1 1 32 32 PHE H H 1 8.45 . . 1 . . . B 32 PHE H . 18952 1 58 . 1 1 32 32 PHE N N 15 118.31 . . 1 . . . B 32 PHE N . 18952 1 59 . 1 1 33 33 ILE H H 1 8.42 . . 1 . . . B 33 ILE H . 18952 1 60 . 1 1 33 33 ILE N N 15 119.70 . . 1 . . . B 33 ILE N . 18952 1 61 . 1 1 34 34 ASN H H 1 8.03 . . 1 . . . B 34 ASN H . 18952 1 62 . 1 1 34 34 ASN N N 15 117.58 . . 1 . . . B 34 ASN N . 18952 1 63 . 1 1 35 35 PHE H H 1 8.57 . . 1 . . . B 35 PHE H . 18952 1 64 . 1 1 35 35 PHE N N 15 119.40 . . 1 . . . B 35 PHE N . 18952 1 65 . 1 1 36 36 CYS H H 1 8.16 . . 1 . . . B 36 CYS H . 18952 1 66 . 1 1 36 36 CYS N N 15 116.68 . . 1 . . . B 36 CYS N . 18952 1 67 . 1 1 37 37 LEU H H 1 8.17 . . 1 . . . B 37 LEU H . 18952 1 68 . 1 1 37 37 LEU N N 15 118.19 . . 1 . . . B 37 LEU N . 18952 1 69 . 1 1 38 38 ILE H H 1 8.39 . . 1 . . . B 38 ILE H . 18952 1 70 . 1 1 38 38 ILE N N 15 119.70 . . 1 . . . B 38 ILE N . 18952 1 71 . 1 1 39 39 LEU H H 1 7.99 . . 1 . . . B 39 LEU H . 18952 1 72 . 1 1 39 39 LEU N N 15 119.40 . . 1 . . . B 39 LEU N . 18952 1 73 . 1 1 40 40 ILE H H 1 8.14 . . 1 . . . B 40 ILE H . 18952 1 74 . 1 1 40 40 ILE N N 15 119.25 . . 1 . . . B 40 ILE N . 18952 1 75 . 1 1 41 41 CYS H H 1 7.98 . . 1 . . . B 41 CYS H . 18952 1 76 . 1 1 41 41 CYS N N 15 117.80 . . 1 . . . B 41 CYS N . 18952 1 77 . 1 1 42 42 LEU H H 1 8.29 . . 1 . . . B 42 LEU H . 18952 1 78 . 1 1 42 42 LEU N N 15 117.90 . . 1 . . . B 42 LEU N . 18952 1 79 . 1 1 43 43 LEU H H 1 8.39 . . 1 . . . B 43 LEU H . 18952 1 80 . 1 1 43 43 LEU N N 15 119.70 . . 1 . . . B 43 LEU N . 18952 1 81 . 1 1 44 44 LEU H H 1 8.18 . . 1 . . . B 44 LEU H . 18952 1 82 . 1 1 44 44 LEU N N 15 117.80 . . 1 . . . B 44 LEU N . 18952 1 83 . 1 1 45 45 ILE H H 1 8.17 . . 1 . . . B 45 ILE H . 18952 1 84 . 1 1 45 45 ILE N N 15 117.69 . . 1 . . . B 45 ILE N . 18952 1 85 . 1 1 46 46 CYS H H 1 8.15 . . 1 . . . B 46 CYS H . 18952 1 86 . 1 1 46 46 CYS N N 15 117.02 . . 1 . . . B 46 CYS N . 18952 1 87 . 1 1 47 47 ILE H H 1 8.23 . . 1 . . . B 47 ILE H . 18952 1 88 . 1 1 47 47 ILE N N 15 117.30 . . 1 . . . B 47 ILE N . 18952 1 89 . 1 1 48 48 ILE H H 1 8.20 . . 1 . . . B 48 ILE H . 18952 1 90 . 1 1 48 48 ILE N N 15 117.69 . . 1 . . . B 48 ILE N . 18952 1 91 . 1 1 49 49 VAL H H 1 8.34 . . 1 . . . B 49 VAL H . 18952 1 92 . 1 1 49 49 VAL N N 15 115.70 . . 1 . . . B 49 VAL N . 18952 1 93 . 1 1 50 50 MET H H 1 7.92 . . 1 . . . B 50 MET H . 18952 1 94 . 1 1 50 50 MET N N 15 115.50 . . 1 . . . B 50 MET N . 18952 1 95 . 1 1 51 51 LEU H H 1 7.88 . . 1 . . . B 51 LEU H . 18952 1 96 . 1 1 51 51 LEU N N 15 118.10 . . 1 . . . B 51 LEU N . 18952 1 97 . 1 1 52 52 LEU H H 1 7.29 . . 1 . . . B 52 LEU H . 18952 1 98 . 1 1 52 52 LEU N N 15 123.40 . . 1 . . . B 52 LEU N . 18952 1 stop_ save_