################################### # 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 16178 _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 DQF-COSY' . . . 16178 1 2 '2D 1H-1H TOCSY' . . . 16178 1 3 '2D 1H-1H NOESY' . . . 16178 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 3.891 . . 2 . . . . 1 G QA . 16178 1 2 . 1 1 1 1 GLY HA3 H 1 3.891 . . 2 . . . . 1 G QA . 16178 1 3 . 1 1 2 2 ARG H H 1 8.707 . . 1 . . . . 2 R H . 16178 1 4 . 1 1 2 2 ARG HA H 1 4.362 . . 1 . . . . 2 R HA . 16178 1 5 . 1 1 2 2 ARG HB2 H 1 1.898 . . 2 . . . . 2 R HB2 . 16178 1 6 . 1 1 2 2 ARG HB3 H 1 1.786 . . 2 . . . . 2 R HB3 . 16178 1 7 . 1 1 2 2 ARG HD2 H 1 3.106 . . 2 . . . . 2 R QD . 16178 1 8 . 1 1 2 2 ARG HD3 H 1 3.106 . . 2 . . . . 2 R QD . 16178 1 9 . 1 1 2 2 ARG HG2 H 1 1.672 . . 2 . . . . 2 R HG2 . 16178 1 10 . 1 1 2 2 ARG HG3 H 1 1.619 . . 2 . . . . 2 R HG3 . 16178 1 11 . 1 1 2 2 ARG HH21 H 1 7.111 . . 2 . . . . 2 R QH2 . 16178 1 12 . 1 1 2 2 ARG HH22 H 1 7.111 . . 2 . . . . 2 R QH2 . 16178 1 13 . 1 1 3 3 GLY H H 1 8.566 . . 1 . . . . 3 G H . 16178 1 14 . 1 1 3 3 GLY HA2 H 1 4.024 . . 2 . . . . 3 G QA . 16178 1 15 . 1 1 3 3 GLY HA3 H 1 4.024 . . 2 . . . . 3 G QA . 16178 1 16 . 1 1 4 4 ARG H H 1 8.252 . . 1 . . . . 4 R H . 16178 1 17 . 1 1 4 4 ARG HA H 1 4.182 . . 1 . . . . 4 R HA . 16178 1 18 . 1 1 4 4 ARG HB2 H 1 1.893 . . 2 . . . . 4 R HB2 . 16178 1 19 . 1 1 4 4 ARG HD2 H 1 3.234 . . 2 . . . . 4 R QD . 16178 1 20 . 1 1 4 4 ARG HD3 H 1 3.234 . . 2 . . . . 4 R QD . 16178 1 21 . 1 1 4 4 ARG HG2 H 1 1.732 . . 2 . . . . 4 R HG2 . 16178 1 22 . 1 1 4 4 ARG HG3 H 1 1.692 . . 2 . . . . 4 R HG3 . 16178 1 23 . 1 1 4 4 ARG HH21 H 1 7.209 . . 2 . . . . 4 R QH2 . 16178 1 24 . 1 1 4 4 ARG HH22 H 1 7.209 . . 2 . . . . 4 R QH2 . 16178 1 25 . 1 1 5 5 GLU H H 1 8.365 . . 1 . . . . 5 E H . 16178 1 26 . 1 1 5 5 GLU HA H 1 4.185 . . 1 . . . . 5 E HA . 16178 1 27 . 1 1 5 5 GLU HB2 H 1 2.164 . . 2 . . . . 5 E QB . 16178 1 28 . 1 1 5 5 GLU HB3 H 1 2.164 . . 2 . . . . 5 E QB . 16178 1 29 . 1 1 5 5 GLU HG2 H 1 2.487 . . 2 . . . . 5 E QG . 16178 1 30 . 1 1 5 5 GLU HG3 H 1 2.487 . . 2 . . . . 5 E QG . 16178 1 31 . 1 1 6 6 PHE H H 1 8.254 . . 1 . . . . 6 F H . 16178 1 32 . 1 1 6 6 PHE HA H 1 4.338 . . 1 . . . . 6 F HA . 16178 1 33 . 1 1 6 6 PHE HB2 H 1 3.227 . . 2 . . . . 6 F QB . 16178 1 34 . 1 1 6 6 PHE HB3 H 1 3.227 . . 2 . . . . 6 F QB . 16178 1 35 . 1 1 6 6 PHE HD1 H 1 7.242 . . 3 . . . . 6 F QD . 16178 1 36 . 1 1 6 6 PHE HD2 H 1 7.242 . . 3 . . . . 6 F QD . 16178 1 37 . 1 1 6 6 PHE HE1 H 1 7.335 . . 3 . . . . 6 F QE . 16178 1 38 . 1 1 6 6 PHE HE2 H 1 7.335 . . 3 . . . . 6 F QE . 16178 1 39 . 1 1 6 6 PHE HZ H 1 7.293 . . 1 . . . . 6 F HZ . 16178 1 40 . 1 1 7 7 MET H H 1 8.315 . . 1 . . . . 7 M H . 16178 1 41 . 1 1 7 7 MET HA H 1 4.313 . . 1 . . . . 7 M HA . 16178 1 42 . 1 1 7 7 MET HB2 H 1 2.201 . . 2 . . . . 7 M HB2 . 16178 1 43 . 1 1 7 7 MET HB3 H 1 2.125 . . 2 . . . . 7 M HB3 . 16178 1 44 . 1 1 7 7 MET HG2 H 1 2.679 . . 2 . . . . 7 M HG2 . 16178 1 45 . 1 1 7 7 MET HG3 H 1 2.656 . . 2 . . . . 7 M HG3 . 16178 1 46 . 1 1 8 8 SER H H 1 8.219 . . 1 . . . . 8 S H . 16178 1 47 . 1 1 8 8 SER HA H 1 4.212 . . 1 . . . . 8 S HA . 16178 1 48 . 1 1 8 8 SER HB2 H 1 4.031 . . 2 . . . . 8 S HB2 . 16178 1 49 . 1 1 8 8 SER HB3 H 1 3.974 . . 2 . . . . 8 S HB3 . 16178 1 50 . 1 1 9 9 ASN H H 1 8.006 . . 1 . . . . 9 N H . 16178 1 51 . 1 1 9 9 ASN HA H 1 4.502 . . 1 . . . . 9 N HA . 16178 1 52 . 1 1 9 9 ASN HB2 H 1 2.899 . . 2 . . . . 9 N HB2 . 16178 1 53 . 1 1 9 9 ASN HB3 H 1 2.725 . . 2 . . . . 9 N HB3 . 16178 1 54 . 1 1 9 9 ASN HD21 H 1 7.385 . . 2 . . . . 9 N HD21 . 16178 1 55 . 1 1 9 9 ASN HD22 H 1 6.763 . . 2 . . . . 9 N HD22 . 16178 1 56 . 1 1 10 10 LEU H H 1 8.118 . . 1 . . . . 10 L H . 16178 1 57 . 1 1 10 10 LEU HA H 1 4.017 . . 1 . . . . 10 L HA . 16178 1 58 . 1 1 10 10 LEU HB2 H 1 1.791 . . 2 . . . . 10 L HB2 . 16178 1 59 . 1 1 10 10 LEU HB3 H 1 1.439 . . 2 . . . . 10 L HB3 . 16178 1 60 . 1 1 10 10 LEU HD11 H 1 0.901 . . 2 . . . . 10 L QQD . 16178 1 61 . 1 1 10 10 LEU HD12 H 1 0.901 . . 2 . . . . 10 L QQD . 16178 1 62 . 1 1 10 10 LEU HD13 H 1 0.901 . . 2 . . . . 10 L QQD . 16178 1 63 . 1 1 10 10 LEU HD21 H 1 0.901 . . 2 . . . . 10 L QQD . 16178 1 64 . 1 1 10 10 LEU HD22 H 1 0.901 . . 2 . . . . 10 L QQD . 16178 1 65 . 1 1 10 10 LEU HD23 H 1 0.901 . . 2 . . . . 10 L QQD . 16178 1 66 . 1 1 10 10 LEU HG H 1 1.559 . . 1 . . . . 10 L HG . 16178 1 67 . 1 1 11 11 LYS H H 1 8.264 . . 1 . . . . 11 K H . 16178 1 68 . 1 1 11 11 LYS HA H 1 3.920 . . 1 . . . . 11 K HA . 16178 1 69 . 1 1 11 11 LYS HB2 H 1 1.950 . . 2 . . . . 11 K QB . 16178 1 70 . 1 1 11 11 LYS HB3 H 1 1.950 . . 2 . . . . 11 K QB . 16178 1 71 . 1 1 11 11 LYS HD2 H 1 1.705 . . 2 . . . . 11 K QD . 16178 1 72 . 1 1 11 11 LYS HD3 H 1 1.705 . . 2 . . . . 11 K QD . 16178 1 73 . 1 1 11 11 LYS HE2 H 1 2.969 . . 2 . . . . 11 K QE . 16178 1 74 . 1 1 11 11 LYS HE3 H 1 2.969 . . 2 . . . . 11 K QE . 16178 1 75 . 1 1 11 11 LYS HG2 H 1 1.612 . . 2 . . . . 11 K HG2 . 16178 1 76 . 1 1 11 11 LYS HG3 H 1 1.411 . . 2 . . . . 11 K HG3 . 16178 1 77 . 1 1 11 11 LYS HZ1 H 1 7.595 . . 1 . . . . 11 K QZ . 16178 1 78 . 1 1 11 11 LYS HZ2 H 1 7.595 . . 1 . . . . 11 K QZ . 16178 1 79 . 1 1 11 11 LYS HZ3 H 1 7.595 . . 1 . . . . 11 K QZ . 16178 1 80 . 1 1 12 12 GLU H H 1 8.029 . . 1 . . . . 12 E H . 16178 1 81 . 1 1 12 12 GLU HA H 1 4.067 . . 1 . . . . 12 E HA . 16178 1 82 . 1 1 12 12 GLU HB2 H 1 2.303 . . 2 . . . . 12 E HB2 . 16178 1 83 . 1 1 12 12 GLU HB3 H 1 2.224 . . 2 . . . . 12 E HB3 . 16178 1 84 . 1 1 12 12 GLU HG2 H 1 2.640 . . 2 . . . . 12 E HG2 . 16178 1 85 . 1 1 12 12 GLU HG3 H 1 2.509 . . 2 . . . . 12 E HG3 . 16178 1 86 . 1 1 13 13 LYS H H 1 8.184 . . 1 . . . . 13 K H . 16178 1 87 . 1 1 13 13 LYS HA H 1 4.120 . . 1 . . . . 13 K HA . 16178 1 88 . 1 1 13 13 LYS HB2 H 1 2.046 . . 2 . . . . 13 K HB2 . 16178 1 89 . 1 1 13 13 LYS HB3 H 1 1.971 . . 2 . . . . 13 K HB3 . 16178 1 90 . 1 1 13 13 LYS HD2 H 1 1.683 . . 2 . . . . 13 K HD2 . 16178 1 91 . 1 1 13 13 LYS HD3 H 1 1.599 . . 2 . . . . 13 K HD3 . 16178 1 92 . 1 1 13 13 LYS HE2 H 1 2.964 . . 2 . . . . 13 K QE . 16178 1 93 . 1 1 13 13 LYS HE3 H 1 2.964 . . 2 . . . . 13 K QE . 16178 1 94 . 1 1 13 13 LYS HG2 H 1 1.488 . . 2 . . . . 13 K QG . 16178 1 95 . 1 1 13 13 LYS HG3 H 1 1.488 . . 2 . . . . 13 K QG . 16178 1 96 . 1 1 14 14 LEU H H 1 8.695 . . 1 . . . . 14 L H . 16178 1 97 . 1 1 14 14 LEU HA H 1 4.161 . . 1 . . . . 14 L HA . 16178 1 98 . 1 1 14 14 LEU HB2 H 1 1.541 . . 2 . . . . 14 L QB . 16178 1 99 . 1 1 14 14 LEU HB3 H 1 1.541 . . 2 . . . . 14 L QB . 16178 1 100 . 1 1 14 14 LEU HD11 H 1 0.873 . . 2 . . . . 14 L QQD . 16178 1 101 . 1 1 14 14 LEU HD12 H 1 0.873 . . 2 . . . . 14 L QQD . 16178 1 102 . 1 1 14 14 LEU HD13 H 1 0.873 . . 2 . . . . 14 L QQD . 16178 1 103 . 1 1 14 14 LEU HD21 H 1 0.873 . . 2 . . . . 14 L QQD . 16178 1 104 . 1 1 14 14 LEU HD22 H 1 0.873 . . 2 . . . . 14 L QQD . 16178 1 105 . 1 1 14 14 LEU HD23 H 1 0.873 . . 2 . . . . 14 L QQD . 16178 1 106 . 1 1 14 14 LEU HG H 1 1.855 . . 1 . . . . 14 L HG . 16178 1 107 . 1 1 15 15 SER H H 1 8.143 . . 1 . . . . 15 S H . 16178 1 108 . 1 1 15 15 SER HA H 1 4.218 . . 1 . . . . 15 S HA . 16178 1 109 . 1 1 15 15 SER HB2 H 1 4.086 . . 2 . . . . 15 S HB2 . 16178 1 110 . 1 1 15 15 SER HB3 H 1 3.993 . . 2 . . . . 15 S HB3 . 16178 1 111 . 1 1 16 16 GLY H H 1 7.916 . . 1 . . . . 16 G H . 16178 1 112 . 1 1 16 16 GLY HA2 H 1 3.974 . . 2 . . . . 16 G QA . 16178 1 113 . 1 1 16 16 GLY HA3 H 1 3.974 . . 2 . . . . 16 G QA . 16178 1 114 . 1 1 17 17 VAL H H 1 7.886 . . 1 . . . . 17 V H . 16178 1 115 . 1 1 17 17 VAL HA H 1 3.750 . . 1 . . . . 17 V HA . 16178 1 116 . 1 1 17 17 VAL HB H 1 2.269 . . 1 . . . . 17 V HB . 16178 1 117 . 1 1 17 17 VAL HG11 H 1 1.097 . . 2 . . . . 17 V QG1 . 16178 1 118 . 1 1 17 17 VAL HG12 H 1 1.097 . . 2 . . . . 17 V QG1 . 16178 1 119 . 1 1 17 17 VAL HG13 H 1 1.097 . . 2 . . . . 17 V QG1 . 16178 1 120 . 1 1 17 17 VAL HG21 H 1 0.989 . . 2 . . . . 17 V QG2 . 16178 1 121 . 1 1 17 17 VAL HG22 H 1 0.989 . . 2 . . . . 17 V QG2 . 16178 1 122 . 1 1 17 17 VAL HG23 H 1 0.989 . . 2 . . . . 17 V QG2 . 16178 1 123 . 1 1 18 18 LYS H H 1 8.150 . . 1 . . . . 18 K H . 16178 1 124 . 1 1 18 18 LYS HA H 1 4.049 . . 1 . . . . 18 K HA . 16178 1 125 . 1 1 18 18 LYS HB2 H 1 1.942 . . 2 . . . . 18 K QB . 16178 1 126 . 1 1 18 18 LYS HB3 H 1 1.942 . . 2 . . . . 18 K QB . 16178 1 127 . 1 1 18 18 LYS HD2 H 1 1.715 . . 2 . . . . 18 K QD . 16178 1 128 . 1 1 18 18 LYS HD3 H 1 1.715 . . 2 . . . . 18 K QD . 16178 1 129 . 1 1 18 18 LYS HE2 H 1 2.982 . . 2 . . . . 18 K QE . 16178 1 130 . 1 1 18 18 LYS HE3 H 1 2.982 . . 2 . . . . 18 K QE . 16178 1 131 . 1 1 18 18 LYS HG2 H 1 1.622 . . 2 . . . . 18 K HG2 . 16178 1 132 . 1 1 18 18 LYS HG3 H 1 1.474 . . 2 . . . . 18 K HG3 . 16178 1 133 . 1 1 19 19 GLU H H 1 8.017 . . 1 . . . . 19 E H . 16178 1 134 . 1 1 19 19 GLU HA H 1 4.147 . . 1 . . . . 19 E HA . 16178 1 135 . 1 1 19 19 GLU HB2 H 1 2.216 . . 2 . . . . 19 E QB . 16178 1 136 . 1 1 19 19 GLU HB3 H 1 2.216 . . 2 . . . . 19 E QB . 16178 1 137 . 1 1 19 19 GLU HG2 H 1 2.574 . . 2 . . . . 19 E QG . 16178 1 138 . 1 1 19 19 GLU HG3 H 1 2.574 . . 2 . . . . 19 E QG . 16178 1 139 . 1 1 20 20 LYS H H 1 7.958 . . 1 . . . . 20 K H . 16178 1 140 . 1 1 20 20 LYS HA H 1 4.180 . . 1 . . . . 20 K HA . 16178 1 141 . 1 1 20 20 LYS HB2 H 1 1.988 . . 2 . . . . 20 K QB . 16178 1 142 . 1 1 20 20 LYS HB3 H 1 1.988 . . 2 . . . . 20 K QB . 16178 1 143 . 1 1 20 20 LYS HD2 H 1 1.720 . . 2 . . . . 20 K QD . 16178 1 144 . 1 1 20 20 LYS HD3 H 1 1.720 . . 2 . . . . 20 K QD . 16178 1 145 . 1 1 20 20 LYS HE2 H 1 3.005 . . 2 . . . . 20 K QE . 16178 1 146 . 1 1 20 20 LYS HE3 H 1 3.005 . . 2 . . . . 20 K QE . 16178 1 147 . 1 1 20 20 LYS HG2 H 1 1.583 . . 2 . . . . 20 K HG2 . 16178 1 148 . 1 1 20 20 LYS HG3 H 1 1.511 . . 2 . . . . 20 K HG3 . 16178 1 149 . 1 1 21 21 MET H H 1 8.217 . . 1 . . . . 21 M H . 16178 1 150 . 1 1 21 21 MET HA H 1 4.326 . . 1 . . . . 21 M HA . 16178 1 151 . 1 1 21 21 MET HB2 H 1 2.163 . . 2 . . . . 21 M QB . 16178 1 152 . 1 1 21 21 MET HB3 H 1 2.163 . . 2 . . . . 21 M QB . 16178 1 153 . 1 1 21 21 MET HG2 H 1 2.753 . . 2 . . . . 21 M HG2 . 16178 1 154 . 1 1 21 21 MET HG3 H 1 2.595 . . 2 . . . . 21 M HG3 . 16178 1 155 . 1 1 22 22 LYS H H 1 7.978 . . 1 . . . . 22 K H . 16178 1 156 . 1 1 22 22 LYS HA H 1 4.245 . . 1 . . . . 22 K HA . 16178 1 157 . 1 1 22 22 LYS HB2 H 1 1.937 . . 2 . . . . 22 K QB . 16178 1 158 . 1 1 22 22 LYS HB3 H 1 1.937 . . 2 . . . . 22 K QB . 16178 1 159 . 1 1 22 22 LYS HD2 H 1 1.732 . . 2 . . . . 22 K QD . 16178 1 160 . 1 1 22 22 LYS HD3 H 1 1.732 . . 2 . . . . 22 K QD . 16178 1 161 . 1 1 22 22 LYS HE2 H 1 3.039 . . 2 . . . . 22 K QE . 16178 1 162 . 1 1 22 22 LYS HE3 H 1 3.039 . . 2 . . . . 22 K QE . 16178 1 163 . 1 1 22 22 LYS HG2 H 1 1.531 . . 2 . . . . 22 K QG . 16178 1 164 . 1 1 22 22 LYS HG3 H 1 1.531 . . 2 . . . . 22 K QG . 16178 1 165 . 1 1 23 23 ASN H H 1 8.014 . . 1 . . . . 23 N H . 16178 1 166 . 1 1 23 23 ASN HA H 1 4.870 . . 1 . . . . 23 N HA . 16178 1 167 . 1 1 23 23 ASN HB2 H 1 2.952 . . 2 . . . . 23 N HB2 . 16178 1 168 . 1 1 23 23 ASN HB3 H 1 2.784 . . 2 . . . . 23 N HB3 . 16178 1 169 . 1 1 23 23 ASN HD21 H 1 7.532 . . 2 . . . . 23 N HD21 . 16178 1 170 . 1 1 23 23 ASN HD22 H 1 6.748 . . 2 . . . . 23 N HD22 . 16178 1 171 . 1 1 24 24 SER H H 1 7.841 . . 1 . . . . 24 S H . 16178 1 172 . 1 1 24 24 SER HA H 1 4.536 . . 1 . . . . 24 S HA . 16178 1 173 . 1 1 24 24 SER HB2 H 1 4.026 . . 2 . . . . 24 S HB2 . 16178 1 174 . 1 1 24 24 SER HB3 H 1 3.979 . . 2 . . . . 24 S HB3 . 16178 1 stop_ save_