################################### # 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 15390 _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-1H NOESY' . . . 15390 1 2 '2D 1H-1H TOCSY' . . . 15390 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 1 1 GLY HA2 H 1 3.862 0.000 . 2 . . . . 1 G QA . 15390 1 2 . 1 1 1 1 GLY HA3 H 1 3.862 0.000 . 2 . . . . 1 G QA . 15390 1 3 . 1 1 2 2 LEU H H 1 9.324 0.004 . 1 . . . . 2 L HN . 15390 1 4 . 1 1 2 2 LEU HA H 1 4.036 0.009 . 1 . . . . 2 L HA . 15390 1 5 . 1 1 2 2 LEU HB2 H 1 1.639 0.000 . 1 . . . . 2 L HB2 . 15390 1 6 . 1 1 2 2 LEU HB3 H 1 1.623 0.005 . 1 . . . . 2 L QB . 15390 1 7 . 1 1 2 2 LEU HD11 H 1 0.786 0.006 . 2 . . . . 2 L QD1 . 15390 1 8 . 1 1 2 2 LEU HD12 H 1 0.786 0.006 . 2 . . . . 2 L QD1 . 15390 1 9 . 1 1 2 2 LEU HD13 H 1 0.786 0.006 . 2 . . . . 2 L QD1 . 15390 1 10 . 1 1 2 2 LEU HD21 H 1 0.870 0.006 . 2 . . . . 2 L QD2 . 15390 1 11 . 1 1 2 2 LEU HD22 H 1 0.870 0.006 . 2 . . . . 2 L QD2 . 15390 1 12 . 1 1 2 2 LEU HD23 H 1 0.870 0.006 . 2 . . . . 2 L QD2 . 15390 1 13 . 1 1 2 2 LEU HG H 1 1.509 0.005 . 1 . . . . 2 L HG . 15390 1 14 . 1 1 3 3 PHE H H 1 8.911 0.004 . 1 . . . . 3 F HN . 15390 1 15 . 1 1 3 3 PHE HA H 1 4.176 0.003 . 1 . . . . 3 F HA . 15390 1 16 . 1 1 3 3 PHE HB2 H 1 3.137 0.005 . 1 . . . . 3 F HB2 . 15390 1 17 . 1 1 3 3 PHE HB3 H 1 3.105 0.005 . 1 . . . . 3 F HB3 . 15390 1 18 . 1 1 3 3 PHE HD1 H 1 7.123 0.002 . 3 . . . . 3 F QD . 15390 1 19 . 1 1 3 3 PHE HD2 H 1 7.123 0.002 . 3 . . . . 3 F QD . 15390 1 20 . 1 1 3 3 PHE HE1 H 1 7.212 0.002 . 3 . . . . 3 F QE . 15390 1 21 . 1 1 3 3 PHE HE2 H 1 7.212 0.002 . 3 . . . . 3 F QE . 15390 1 22 . 1 1 4 4 GLY H H 1 8.476 0.003 . 1 . . . . 4 G HN . 15390 1 23 . 1 1 4 4 GLY HA2 H 1 3.724 0.008 . 1 . . . . 4 G HA1 . 15390 1 24 . 1 1 4 4 GLY HA3 H 1 3.945 0.000 . 1 . . . . 4 G HA2 . 15390 1 25 . 1 1 5 5 ALA H H 1 8.159 0.003 . 1 . . . . 5 A HN . 15390 1 26 . 1 1 5 5 ALA HA H 1 4.229 0.002 . 1 . . . . 5 A HA . 15390 1 27 . 1 1 5 5 ALA HB1 H 1 1.494 0.002 . 1 . . . . 5 A QB . 15390 1 28 . 1 1 5 5 ALA HB2 H 1 1.494 0.002 . 1 . . . . 5 A QB . 15390 1 29 . 1 1 5 5 ALA HB3 H 1 1.494 0.002 . 1 . . . . 5 A QB . 15390 1 30 . 1 1 6 6 ILE H H 1 8.069 0.004 . 1 . . . . 6 I HN . 15390 1 31 . 1 1 6 6 ILE HA H 1 3.640 0.005 . 1 . . . . 6 I HA . 15390 1 32 . 1 1 6 6 ILE HB H 1 1.899 0.005 . 1 . . . . 6 I HB . 15390 1 33 . 1 1 6 6 ILE HD11 H 1 0.774 0.007 . 1 . . . . 6 I QD1 . 15390 1 34 . 1 1 6 6 ILE HD12 H 1 0.774 0.007 . 1 . . . . 6 I QD1 . 15390 1 35 . 1 1 6 6 ILE HD13 H 1 0.774 0.007 . 1 . . . . 6 I QD1 . 15390 1 36 . 1 1 6 6 ILE HG12 H 1 1.012 0.005 . 2 . . . . 6 I QG1 . 15390 1 37 . 1 1 6 6 ILE HG13 H 1 1.012 0.005 . 2 . . . . 6 I QG1 . 15390 1 38 . 1 1 6 6 ILE HG21 H 1 0.846 0.005 . 1 . . . . 6 I QG2 . 15390 1 39 . 1 1 6 6 ILE HG22 H 1 0.846 0.005 . 1 . . . . 6 I QG2 . 15390 1 40 . 1 1 6 6 ILE HG23 H 1 0.846 0.005 . 1 . . . . 6 I QG2 . 15390 1 41 . 1 1 7 7 ALA H H 1 8.416 0.004 . 1 . . . . 7 A HN . 15390 1 42 . 1 1 7 7 ALA HA H 1 3.845 0.005 . 1 . . . . 7 A HA . 15390 1 43 . 1 1 7 7 ALA HB1 H 1 1.300 0.003 . 1 . . . . 7 A QB . 15390 1 44 . 1 1 7 7 ALA HB2 H 1 1.300 0.003 . 1 . . . . 7 A QB . 15390 1 45 . 1 1 7 7 ALA HB3 H 1 1.300 0.003 . 1 . . . . 7 A QB . 15390 1 46 . 1 1 8 8 GLY H H 1 8.161 0.003 . 1 . . . . 8 G HN . 15390 1 47 . 1 1 8 8 GLY HA2 H 1 3.829 0.006 . 2 . . . . 8 G QA . 15390 1 48 . 1 1 8 8 GLY HA3 H 1 3.829 0.006 . 2 . . . . 8 G QA . 15390 1 49 . 1 1 9 9 ALA H H 1 7.782 0.007 . 1 . . . . 9 A HN . 15390 1 50 . 1 1 9 9 ALA HA H 1 4.239 0.007 . 1 . . . . 9 A HA . 15390 1 51 . 1 1 9 9 ALA HB1 H 1 1.444 0.008 . 1 . . . . 9 A QB . 15390 1 52 . 1 1 9 9 ALA HB2 H 1 1.444 0.008 . 1 . . . . 9 A QB . 15390 1 53 . 1 1 9 9 ALA HB3 H 1 1.444 0.008 . 1 . . . . 9 A QB . 15390 1 54 . 1 1 10 10 ILE H H 1 7.956 0.003 . 1 . . . . 10 I HN . 15390 1 55 . 1 1 10 10 ILE HA H 1 3.700 0.003 . 1 . . . . 10 I HA . 15390 1 56 . 1 1 10 10 ILE HB H 1 1.929 0.005 . 1 . . . . 10 I HB . 15390 1 57 . 1 1 10 10 ILE HD11 H 1 0.767 0.004 . 1 . . . . 10 I QD1 . 15390 1 58 . 1 1 10 10 ILE HD12 H 1 0.767 0.004 . 1 . . . . 10 I QD1 . 15390 1 59 . 1 1 10 10 ILE HD13 H 1 0.767 0.004 . 1 . . . . 10 I QD1 . 15390 1 60 . 1 1 10 10 ILE HG12 H 1 1.069 0.008 . 2 . . . . 10 I QG1 . 15390 1 61 . 1 1 10 10 ILE HG13 H 1 1.069 0.008 . 2 . . . . 10 I QG1 . 15390 1 62 . 1 1 10 10 ILE HG21 H 1 0.856 0.005 . 1 . . . . 10 I QG2 . 15390 1 63 . 1 1 10 10 ILE HG22 H 1 0.856 0.005 . 1 . . . . 10 I QG2 . 15390 1 64 . 1 1 10 10 ILE HG23 H 1 0.856 0.005 . 1 . . . . 10 I QG2 . 15390 1 65 . 1 1 11 11 GLU H H 1 8.053 0.010 . 1 . . . . 11 E HN . 15390 1 66 . 1 1 11 11 GLU HA H 1 4.001 0.002 . 1 . . . . 11 E HA . 15390 1 67 . 1 1 11 11 GLU HB2 H 1 2.085 0.007 . 2 . . . . 11 E QB . 15390 1 68 . 1 1 11 11 GLU HB3 H 1 2.085 0.007 . 2 . . . . 11 E QB . 15390 1 69 . 1 1 11 11 GLU HG2 H 1 2.403 0.003 . 1 . . . . 11 E HG2 . 15390 1 70 . 1 1 11 11 GLU HG3 H 1 2.277 0.003 . 1 . . . . 11 E HG3 . 15390 1 71 . 1 1 12 12 ASN H H 1 8.131 0.010 . 1 . . . . 12 N HN . 15390 1 72 . 1 1 12 12 ASN HA H 1 4.660 0.004 . 1 . . . . 12 N HA . 15390 1 73 . 1 1 12 12 ASN HB2 H 1 2.794 0.005 . 2 . . . . 12 N QB . 15390 1 74 . 1 1 12 12 ASN HB3 H 1 2.794 0.005 . 2 . . . . 12 N QB . 15390 1 75 . 1 1 12 12 ASN HD21 H 1 7.615 0.003 . 1 . . . . 12 N HD21 . 15390 1 76 . 1 1 12 12 ASN HD22 H 1 6.886 0.003 . 1 . . . . 12 N HD22 . 15390 1 77 . 1 1 13 13 GLY H H 1 8.038 0.001 . 1 . . . . 13 G HN . 15390 1 78 . 1 1 13 13 GLY HA2 H 1 3.775 0.001 . 1 . . . . 13 G HA1 . 15390 1 79 . 1 1 13 13 GLY HA3 H 1 3.918 0.001 . 1 . . . . 13 G HA2 . 15390 1 80 . 1 1 14 14 TRP H H 1 8.523 0.003 . 1 . . . . 14 W HN . 15390 1 81 . 1 1 14 14 TRP HA H 1 4.382 0.001 . 1 . . . . 14 W HA . 15390 1 82 . 1 1 14 14 TRP HB2 H 1 3.311 0.005 . 2 . . . . 14 W QB . 15390 1 83 . 1 1 14 14 TRP HB3 H 1 3.311 0.005 . 2 . . . . 14 W QB . 15390 1 84 . 1 1 14 14 TRP HD1 H 1 7.265 0.003 . 1 . . . . 14 W HD1 . 15390 1 85 . 1 1 14 14 TRP HE1 H 1 10.423 0.001 . 1 . . . . 14 W HE1 . 15390 1 86 . 1 1 14 14 TRP HE3 H 1 7.438 0.003 . 1 . . . . 14 W HE3 . 15390 1 87 . 1 1 14 14 TRP HH2 H 1 7.004 0.003 . 1 . . . . 14 W HH2 . 15390 1 88 . 1 1 14 14 TRP HZ2 H 1 7.368 0.003 . 1 . . . . 14 W HZ2 . 15390 1 89 . 1 1 14 14 TRP HZ3 H 1 6.892 0.003 . 1 . . . . 14 W HZ3 . 15390 1 90 . 1 1 15 15 GLU H H 1 8.454 0.005 . 1 . . . . 15 E HN . 15390 1 91 . 1 1 15 15 GLU HA H 1 3.873 0.006 . 1 . . . . 15 E HA . 15390 1 92 . 1 1 15 15 GLU HB2 H 1 1.960 0.005 . 2 . . . . 15 E QB . 15390 1 93 . 1 1 15 15 GLU HB3 H 1 1.960 0.005 . 2 . . . . 15 E QB . 15390 1 94 . 1 1 15 15 GLU HG2 H 1 2.221 0.006 . 2 . . . . 15 E QG . 15390 1 95 . 1 1 15 15 GLU HG3 H 1 2.221 0.006 . 2 . . . . 15 E QG . 15390 1 96 . 1 1 16 16 GLY H H 1 7.884 0.001 . 1 . . . . 16 G HN . 15390 1 97 . 1 1 16 16 GLY HA2 H 1 3.759 0.001 . 1 . . . . 16 G HA1 . 15390 1 98 . 1 1 16 16 GLY HA3 H 1 3.885 0.001 . 1 . . . . 16 G HA2 . 15390 1 99 . 1 1 17 17 MET H H 1 7.879 0.005 . 1 . . . . 17 M HN . 15390 1 100 . 1 1 17 17 MET HA H 1 4.312 0.001 . 1 . . . . 17 M HA . 15390 1 101 . 1 1 17 17 MET HB2 H 1 2.034 0.005 . 2 . . . . 17 M QB . 15390 1 102 . 1 1 17 17 MET HB3 H 1 2.034 0.005 . 2 . . . . 17 M QB . 15390 1 103 . 1 1 17 17 MET HG2 H 1 2.420 0.005 . 1 . . . . 17 M HG2 . 15390 1 104 . 1 1 17 17 MET HG3 H 1 2.499 0.009 . 1 . . . . 17 M HG3 . 15390 1 105 . 1 1 18 18 ILE H H 1 7.695 0.002 . 1 . . . . 18 I HN . 15390 1 106 . 1 1 18 18 ILE HA H 1 3.974 0.001 . 1 . . . . 18 I HA . 15390 1 107 . 1 1 18 18 ILE HB H 1 1.816 0.008 . 1 . . . . 18 I HB . 15390 1 108 . 1 1 18 18 ILE HD11 H 1 0.681 0.005 . 1 . . . . 18 I QD1 . 15390 1 109 . 1 1 18 18 ILE HD12 H 1 0.681 0.005 . 1 . . . . 18 I QD1 . 15390 1 110 . 1 1 18 18 ILE HD13 H 1 0.681 0.005 . 1 . . . . 18 I QD1 . 15390 1 111 . 1 1 18 18 ILE HG12 H 1 1.035 0.009 . 2 . . . . 18 I QG1 . 15390 1 112 . 1 1 18 18 ILE HG13 H 1 1.035 0.009 . 2 . . . . 18 I QG1 . 15390 1 113 . 1 1 18 18 ILE HG21 H 1 0.755 0.008 . 1 . . . . 18 I QG2 . 15390 1 114 . 1 1 18 18 ILE HG22 H 1 0.755 0.008 . 1 . . . . 18 I QG2 . 15390 1 115 . 1 1 18 18 ILE HG23 H 1 0.755 0.008 . 1 . . . . 18 I QG2 . 15390 1 116 . 1 1 19 19 ASP H H 1 8.167 0.004 . 1 . . . . 19 D HN . 15390 1 117 . 1 1 19 19 ASP HA H 1 4.491 0.006 . 1 . . . . 19 D HA . 15390 1 118 . 1 1 19 19 ASP HB2 H 1 2.663 0.003 . 2 . . . . 19 D QB . 15390 1 119 . 1 1 19 19 ASP HB3 H 1 2.663 0.003 . 2 . . . . 19 D QB . 15390 1 120 . 1 1 20 20 GLY H H 1 8.264 0.002 . 1 . . . . 20 G HN . 15390 1 121 . 1 1 20 20 GLY HA2 H 1 3.895 0.008 . 2 . . . . 20 G QA . 15390 1 122 . 1 1 20 20 GLY HA3 H 1 3.895 0.008 . 2 . . . . 20 G QA . 15390 1 stop_ save_