################################### # 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_L627S_gH626-644_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode L627S_gH626-644_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15649 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $L627S_gH626-644_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $L627S_gH626-644_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 TOCSY' . . . 15649 1 2 '2D DQF-COSY' . . . 15649 1 3 '2D 1H-1H NOESY' . . . 15649 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $XEASY . . 15649 1 2 $CYANA . . 15649 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 SER H H 1 8.463 0.000 . 1 . . . . 2 S HN . 15649 1 2 . 1 1 2 2 SER HA H 1 4.556 0.003 . 1 . . . . 2 S HA . 15649 1 3 . 1 1 2 2 SER HB2 H 1 4.008 0.000 . 2 . . . . 2 S HB2 . 15649 1 4 . 1 1 2 2 SER HB3 H 1 3.894 0.000 . 2 . . . . 2 S HB3 . 15649 1 5 . 1 1 3 3 ALA H H 1 8.451 0.000 . 1 . . . . 3 A HN . 15649 1 6 . 1 1 3 3 ALA HA H 1 4.275 0.000 . 1 . . . . 3 A HA . 15649 1 7 . 1 1 3 3 ALA HB1 H 1 1.498 0.001 . . . . . . 3 A QB . 15649 1 8 . 1 1 3 3 ALA HB2 H 1 1.498 0.001 . . . . . . 3 A QB . 15649 1 9 . 1 1 3 3 ALA HB3 H 1 1.498 0.001 . . . . . . 3 A QB . 15649 1 10 . 1 1 4 4 SER H H 1 8.206 0.000 . 1 . . . . 4 S HN . 15649 1 11 . 1 1 4 4 SER HA H 1 4.252 0.000 . 1 . . . . 4 S HA . 15649 1 12 . 1 1 4 4 SER HB2 H 1 3.996 0.000 . 2 . . . . 4 S HB2 . 15649 1 13 . 1 1 4 4 SER HB3 H 1 3.960 0.000 . 2 . . . . 4 S HB3 . 15649 1 14 . 1 1 5 5 THR H H 1 7.762 0.000 . 1 . . . . 5 T HN . 15649 1 15 . 1 1 5 5 THR HA H 1 4.025 0.000 . 1 . . . . 5 T HA . 15649 1 16 . 1 1 5 5 THR HB H 1 4.247 0.003 . 1 . . . . 5 T HB . 15649 1 17 . 1 1 5 5 THR HG21 H 1 1.194 0.001 . . . . . . 5 T QG2 . 15649 1 18 . 1 1 5 5 THR HG22 H 1 1.194 0.001 . . . . . . 5 T QG2 . 15649 1 19 . 1 1 5 5 THR HG23 H 1 1.194 0.001 . . . . . . 5 T QG2 . 15649 1 20 . 1 1 6 6 LEU H H 1 7.949 0.000 . 1 . . . . 6 L HN . 15649 1 21 . 1 1 6 6 LEU HA H 1 4.277 0.002 . 1 . . . . 6 L HA . 15649 1 22 . 1 1 6 6 LEU HB2 H 1 1.814 0.027 . 2 . . . . 6 L QB . 15649 1 23 . 1 1 6 6 LEU HB3 H 1 1.814 0.027 . 2 . . . . 6 L QB . 15649 1 24 . 1 1 6 6 LEU HD11 H 1 0.983 0.001 . . . . . . 6 L QD1 . 15649 1 25 . 1 1 6 6 LEU HD12 H 1 0.983 0.001 . . . . . . 6 L QD1 . 15649 1 26 . 1 1 6 6 LEU HD13 H 1 0.983 0.001 . . . . . . 6 L QD1 . 15649 1 27 . 1 1 6 6 LEU HD21 H 1 0.939 0.000 . . . . . . 6 L QD2 . 15649 1 28 . 1 1 6 6 LEU HD22 H 1 0.939 0.000 . . . . . . 6 L QD2 . 15649 1 29 . 1 1 6 6 LEU HD23 H 1 0.939 0.000 . . . . . . 6 L QD2 . 15649 1 30 . 1 1 6 6 LEU HG H 1 1.767 0.000 . 1 . . . . 6 L HG . 15649 1 31 . 1 1 7 7 THR H H 1 7.927 0.001 . 1 . . . . 7 T HN . 15649 1 32 . 1 1 7 7 THR HA H 1 4.087 0.005 . 1 . . . . 7 T HA . 15649 1 33 . 1 1 7 7 THR HB H 1 4.303 0.002 . 1 . . . . 7 T HB . 15649 1 34 . 1 1 7 7 THR HG21 H 1 1.317 0.002 . . . . . . 7 T QG2 . 15649 1 35 . 1 1 7 7 THR HG22 H 1 1.317 0.002 . . . . . . 7 T QG2 . 15649 1 36 . 1 1 7 7 THR HG23 H 1 1.317 0.002 . . . . . . 7 T QG2 . 15649 1 37 . 1 1 8 8 ARG H H 1 7.854 0.001 . 1 . . . . 8 R HN . 15649 1 38 . 1 1 8 8 ARG HA H 1 4.100 0.000 . 1 . . . . 8 R HA . 15649 1 39 . 1 1 8 8 ARG HB2 H 1 1.951 0.006 . 2 . . . . 8 R QB . 15649 1 40 . 1 1 8 8 ARG HB3 H 1 1.951 0.006 . 2 . . . . 8 R QB . 15649 1 41 . 1 1 8 8 ARG HD2 H 1 3.128 0.001 . 2 . . . . 8 R QD . 15649 1 42 . 1 1 8 8 ARG HD3 H 1 3.128 0.001 . 2 . . . . 8 R QD . 15649 1 43 . 1 1 8 8 ARG HE H 1 6.941 0.000 . 1 . . . . 8 R HE . 15649 1 44 . 1 1 8 8 ARG HG2 H 1 1.702 0.005 . 2 . . . . 8 R HG2 . 15649 1 45 . 1 1 8 8 ARG HG3 H 1 1.541 0.004 . 2 . . . . 8 R HG3 . 15649 1 46 . 1 1 9 9 TRP H H 1 8.236 0.003 . 1 . . . . 9 W HN . 15649 1 47 . 1 1 9 9 TRP HA H 1 4.548 0.004 . 1 . . . . 9 W HA . 15649 1 48 . 1 1 9 9 TRP HB2 H 1 3.506 0.003 . 2 . . . . 9 W HB2 . 15649 1 49 . 1 1 9 9 TRP HB3 H 1 3.408 0.003 . 2 . . . . 9 W HB3 . 15649 1 50 . 1 1 9 9 TRP HD1 H 1 7.197 0.000 . 1 . . . . 9 W HD1 . 15649 1 51 . 1 1 9 9 TRP HE1 H 1 9.437 0.000 . 1 . . . . 9 W HE1 . 15649 1 52 . 1 1 9 9 TRP HE3 H 1 7.641 0.002 . 1 . . . . 9 W HE3 . 15649 1 53 . 1 1 9 9 TRP HH2 H 1 7.164 0.000 . 1 . . . . 9 W HH2 . 15649 1 54 . 1 1 9 9 TRP HZ2 H 1 7.404 0.000 . 1 . . . . 9 W HZ2 . 15649 1 55 . 1 1 9 9 TRP HZ3 H 1 7.047 0.003 . 1 . . . . 9 W HZ3 . 15649 1 56 . 1 1 10 10 ALA H H 1 8.547 0.000 . 1 . . . . 10 A HN . 15649 1 57 . 1 1 10 10 ALA HA H 1 4.014 0.000 . 1 . . . . 10 A HA . 15649 1 58 . 1 1 10 10 ALA HB1 H 1 1.472 0.004 . . . . . . 10 A QB . 15649 1 59 . 1 1 10 10 ALA HB2 H 1 1.472 0.004 . . . . . . 10 A QB . 15649 1 60 . 1 1 10 10 ALA HB3 H 1 1.472 0.004 . . . . . . 10 A QB . 15649 1 61 . 1 1 11 11 HIS H H 1 7.866 0.000 . 1 . . . . 11 H HN . 15649 1 62 . 1 1 11 11 HIS HA H 1 4.379 0.000 . 1 . . . . 11 H HA . 15649 1 63 . 1 1 11 11 HIS HB2 H 1 3.299 0.000 . 2 . . . . 11 H QB . 15649 1 64 . 1 1 11 11 HIS HB3 H 1 3.299 0.000 . 2 . . . . 11 H QB . 15649 1 65 . 1 1 11 11 HIS HD2 H 1 7.198 0.002 . 1 . . . . 11 H HD2 . 15649 1 66 . 1 1 11 11 HIS HE1 H 1 8.389 0.003 . 1 . . . . 11 H HE1 . 15649 1 67 . 1 1 12 12 TYR H H 1 8.185 0.000 . 1 . . . . 12 Y HN . 15649 1 68 . 1 1 12 12 TYR HA H 1 4.340 0.000 . 1 . . . . 12 Y HA . 15649 1 69 . 1 1 12 12 TYR HB2 H 1 3.130 0.000 . 2 . . . . 12 Y QB . 15649 1 70 . 1 1 12 12 TYR HB3 H 1 3.130 0.000 . 2 . . . . 12 Y QB . 15649 1 71 . 1 1 12 12 TYR HD1 H 1 7.095 0.000 . 3 . . . . 12 Y QD . 15649 1 72 . 1 1 12 12 TYR HD2 H 1 7.095 0.000 . 3 . . . . 12 Y QD . 15649 1 73 . 1 1 12 12 TYR HE1 H 1 6.799 0.000 . 3 . . . . 12 Y QE . 15649 1 74 . 1 1 12 12 TYR HE2 H 1 6.799 0.000 . 3 . . . . 12 Y QE . 15649 1 75 . 1 1 13 13 ASN H H 1 8.487 0.000 . 1 . . . . 13 N HN . 15649 1 76 . 1 1 13 13 ASN HA H 1 4.333 0.006 . 1 . . . . 13 N HA . 15649 1 77 . 1 1 13 13 ASN HB2 H 1 2.625 0.001 . 2 . . . . 13 N QB . 15649 1 78 . 1 1 13 13 ASN HB3 H 1 2.625 0.001 . 2 . . . . 13 N QB . 15649 1 79 . 1 1 13 13 ASN HD21 H 1 6.974 0.000 . 2 . . . . 13 N HD21 . 15649 1 80 . 1 1 13 13 ASN HD22 H 1 6.714 0.000 . 2 . . . . 13 N HD22 . 15649 1 81 . 1 1 14 14 ALA H H 1 7.621 0.000 . 1 . . . . 14 A HN . 15649 1 82 . 1 1 14 14 ALA HA H 1 4.066 0.000 . 1 . . . . 14 A HA . 15649 1 83 . 1 1 14 14 ALA HB1 H 1 1.466 0.000 . . . . . . 14 A QB . 15649 1 84 . 1 1 14 14 ALA HB2 H 1 1.466 0.000 . . . . . . 14 A QB . 15649 1 85 . 1 1 14 14 ALA HB3 H 1 1.466 0.000 . . . . . . 14 A QB . 15649 1 86 . 1 1 15 15 LEU H H 1 7.632 0.000 . 1 . . . . 15 L HN . 15649 1 87 . 1 1 15 15 LEU HA H 1 4.189 0.000 . 1 . . . . 15 L HA . 15649 1 88 . 1 1 15 15 LEU HB2 H 1 1.804 0.001 . 2 . . . . 15 L HB2 . 15649 1 89 . 1 1 15 15 LEU HB3 H 1 1.678 0.001 . 2 . . . . 15 L HB3 . 15649 1 90 . 1 1 15 15 LEU HD11 H 1 0.898 0.000 . . . . . . 15 L QQD . 15649 1 91 . 1 1 15 15 LEU HD12 H 1 0.898 0.000 . . . . . . 15 L QQD . 15649 1 92 . 1 1 15 15 LEU HD13 H 1 0.898 0.000 . . . . . . 15 L QQD . 15649 1 93 . 1 1 15 15 LEU HD21 H 1 0.898 0.000 . . . . . . 15 L QQD . 15649 1 94 . 1 1 15 15 LEU HD22 H 1 0.898 0.000 . . . . . . 15 L QQD . 15649 1 95 . 1 1 15 15 LEU HD23 H 1 0.898 0.000 . . . . . . 15 L QQD . 15649 1 96 . 1 1 15 15 LEU HG H 1 1.709 0.000 . 1 . . . . 15 L HG . 15649 1 97 . 1 1 16 16 ILE H H 1 7.675 0.002 . 1 . . . . 16 I HN . 15649 1 98 . 1 1 16 16 ILE HA H 1 3.967 0.003 . 1 . . . . 16 I HA . 15649 1 99 . 1 1 16 16 ILE HB H 1 1.899 0.000 . 1 . . . . 16 I HB . 15649 1 100 . 1 1 16 16 ILE HD11 H 1 0.835 0.013 . . . . . . 16 I QD1 . 15649 1 101 . 1 1 16 16 ILE HD12 H 1 0.835 0.013 . . . . . . 16 I QD1 . 15649 1 102 . 1 1 16 16 ILE HD13 H 1 0.835 0.013 . . . . . . 16 I QD1 . 15649 1 103 . 1 1 16 16 ILE HG12 H 1 1.426 0.009 . 2 . . . . 16 I HG12 . 15649 1 104 . 1 1 16 16 ILE HG13 H 1 1.197 0.004 . 2 . . . . 16 I HG13 . 15649 1 105 . 1 1 16 16 ILE HG21 H 1 0.839 0.003 . . . . . . 16 I QG2 . 15649 1 106 . 1 1 16 16 ILE HG22 H 1 0.839 0.003 . . . . . . 16 I QG2 . 15649 1 107 . 1 1 16 16 ILE HG23 H 1 0.839 0.003 . . . . . . 16 I QG2 . 15649 1 108 . 1 1 17 17 ARG H H 1 7.626 0.001 . 1 . . . . 17 R HN . 15649 1 109 . 1 1 17 17 ARG HA H 1 4.209 0.000 . 1 . . . . 17 R HA . 15649 1 110 . 1 1 17 17 ARG HB2 H 1 1.819 0.000 . 2 . . . . 17 R QB . 15649 1 111 . 1 1 17 17 ARG HB3 H 1 1.819 0.000 . 2 . . . . 17 R QB . 15649 1 112 . 1 1 17 17 ARG HD2 H 1 3.161 0.003 . 2 . . . . 17 R QD . 15649 1 113 . 1 1 17 17 ARG HD3 H 1 3.161 0.003 . 2 . . . . 17 R QD . 15649 1 114 . 1 1 17 17 ARG HE H 1 7.054 0.004 . 1 . . . . 17 R HE . 15649 1 115 . 1 1 17 17 ARG HG2 H 1 1.708 0.004 . 2 . . . . 17 R HG2 . 15649 1 116 . 1 1 17 17 ARG HG3 H 1 1.633 0.003 . 2 . . . . 17 R HG3 . 15649 1 117 . 1 1 18 18 ALA H H 1 7.691 0.000 . 1 . . . . 18 A HN . 15649 1 118 . 1 1 18 18 ALA HA H 1 4.258 0.000 . 1 . . . . 18 A HA . 15649 1 119 . 1 1 18 18 ALA HB1 H 1 1.336 0.000 . . . . . . 18 A QB . 15649 1 120 . 1 1 18 18 ALA HB2 H 1 1.336 0.000 . . . . . . 18 A QB . 15649 1 121 . 1 1 18 18 ALA HB3 H 1 1.336 0.000 . . . . . . 18 A QB . 15649 1 122 . 1 1 19 19 PHE H H 1 7.557 0.000 . 1 . . . . 19 F HN . 15649 1 123 . 1 1 19 19 PHE HA H 1 4.642 0.000 . 1 . . . . 19 F HA . 15649 1 124 . 1 1 19 19 PHE HB2 H 1 3.218 0.000 . 2 . . . . 19 F HB2 . 15649 1 125 . 1 1 19 19 PHE HB3 H 1 3.100 0.004 . 2 . . . . 19 F HB3 . 15649 1 126 . 1 1 19 19 PHE HD1 H 1 7.287 0.000 . 3 . . . . 19 F QD . 15649 1 127 . 1 1 19 19 PHE HD2 H 1 7.287 0.000 . 3 . . . . 19 F QD . 15649 1 128 . 1 1 19 19 PHE HE1 H 1 7.238 0.004 . 3 . . . . 19 F QE . 15649 1 129 . 1 1 19 19 PHE HE2 H 1 7.238 0.004 . 3 . . . . 19 F QE . 15649 1 130 . 1 1 19 19 PHE HZ H 1 7.242 0.001 . 1 . . . . 19 F HZ . 15649 1 stop_ save_