################################### # 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 15979 _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' . . . 15979 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 $DYANA . . 15979 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 LEU HA H 1 4.06 0.020 . 1 . . . . 1 LEU HA . 15979 1 2 . 1 1 1 1 LEU HB3 H 1 1.68 0.020 . 2 . . . . 1 LEU HB3 . 15979 1 3 . 1 1 2 2 VAL H H 1 8.60 0.020 . 1 . . . . 2 VAL H . 15979 1 4 . 1 1 2 2 VAL HA H 1 4.17 0.020 . 1 . . . . 2 VAL HA . 15979 1 5 . 1 1 2 2 VAL HB H 1 2.00 0.020 . 1 . . . . 2 VAL HB . 15979 1 6 . 1 1 2 2 VAL HG11 H 1 0.94 0.020 . 2 . . . . 2 VAL HG1 . 15979 1 7 . 1 1 2 2 VAL HG12 H 1 0.94 0.020 . 2 . . . . 2 VAL HG1 . 15979 1 8 . 1 1 2 2 VAL HG13 H 1 0.94 0.020 . 2 . . . . 2 VAL HG1 . 15979 1 9 . 1 1 2 2 VAL HG21 H 1 0.94 0.020 . 2 . . . . 2 VAL HG2 . 15979 1 10 . 1 1 2 2 VAL HG22 H 1 0.94 0.020 . 2 . . . . 2 VAL HG2 . 15979 1 11 . 1 1 2 2 VAL HG23 H 1 0.94 0.020 . 2 . . . . 2 VAL HG2 . 15979 1 12 . 1 1 3 3 ILE H H 1 8.48 0.020 . 1 . . . . 3 ILE H . 15979 1 13 . 1 1 3 3 ILE HA H 1 4.17 0.020 . 1 . . . . 3 ILE HA . 15979 1 14 . 1 1 3 3 ILE HB H 1 1.83 0.020 . 1 . . . . 3 ILE HB . 15979 1 15 . 1 1 3 3 ILE HD11 H 1 0.89 0.020 . 1 . . . . 3 ILE HD1 . 15979 1 16 . 1 1 3 3 ILE HD12 H 1 0.89 0.020 . 1 . . . . 3 ILE HD1 . 15979 1 17 . 1 1 3 3 ILE HD13 H 1 0.89 0.020 . 1 . . . . 3 ILE HD1 . 15979 1 18 . 1 1 3 3 ILE HG12 H 1 1.47 0.020 . 2 . . . . 3 ILE HG12 . 15979 1 19 . 1 1 3 3 ILE HG13 H 1 1.19 0.020 . 2 . . . . 3 ILE HG13 . 15979 1 20 . 1 1 4 4 ARG H H 1 8.52 0.020 . 1 . . . . 4 ARG H . 15979 1 21 . 1 1 4 4 ARG HA H 1 4.44 0.020 . 1 . . . . 4 ARG HA . 15979 1 22 . 1 1 4 4 ARG HB2 H 1 1.83 0.020 . 2 . . . . 4 ARG HB2 . 15979 1 23 . 1 1 4 4 ARG HB3 H 1 1.75 0.020 . 2 . . . . 4 ARG HB3 . 15979 1 24 . 1 1 4 4 ARG HD2 H 1 3.19 0.020 . 2 . . . . 4 ARG HD2 . 15979 1 25 . 1 1 4 4 ARG HE H 1 7.18 0.020 . 1 . . . . 4 ARG HE . 15979 1 26 . 1 1 4 4 ARG HG2 H 1 1.56 0.020 . 2 . . . . 4 ARG HG2 . 15979 1 27 . 1 1 4 4 ARG HG3 H 1 1.64 0.020 . 2 . . . . 4 ARG HG3 . 15979 1 28 . 1 1 5 5 THR H H 1 8.23 0.020 . 1 . . . . 5 THR H . 15979 1 29 . 1 1 5 5 THR HA H 1 4.32 0.020 . 1 . . . . 5 THR HA . 15979 1 30 . 1 1 5 5 THR HB H 1 4.12 0.020 . 1 . . . . 5 THR HB . 15979 1 31 . 1 1 5 5 THR HG21 H 1 1.18 0.020 . 1 . . . . 5 THR HG2 . 15979 1 32 . 1 1 5 5 THR HG22 H 1 1.18 0.020 . 1 . . . . 5 THR HG2 . 15979 1 33 . 1 1 5 5 THR HG23 H 1 1.18 0.020 . 1 . . . . 5 THR HG2 . 15979 1 34 . 1 1 6 6 VAL H H 1 8.27 0.020 . 1 . . . . 6 VAL H . 15979 1 35 . 1 1 6 6 VAL HA H 1 4.13 0.020 . 1 . . . . 6 VAL HA . 15979 1 36 . 1 1 6 6 VAL HB H 1 2.04 0.020 . 1 . . . . 6 VAL HB . 15979 1 37 . 1 1 6 6 VAL HG11 H 1 0.89 0.020 . 2 . . . . 6 VAL HG1 . 15979 1 38 . 1 1 6 6 VAL HG12 H 1 0.89 0.020 . 2 . . . . 6 VAL HG1 . 15979 1 39 . 1 1 6 6 VAL HG13 H 1 0.89 0.020 . 2 . . . . 6 VAL HG1 . 15979 1 40 . 1 1 6 6 VAL HG21 H 1 0.89 0.020 . 2 . . . . 6 VAL HG2 . 15979 1 41 . 1 1 6 6 VAL HG22 H 1 0.89 0.020 . 2 . . . . 6 VAL HG2 . 15979 1 42 . 1 1 6 6 VAL HG23 H 1 0.89 0.020 . 2 . . . . 6 VAL HG2 . 15979 1 43 . 1 1 7 7 ILE H H 1 8.27 0.020 . 1 . . . . 7 ILE H . 15979 1 44 . 1 1 7 7 ILE HA H 1 4.13 0.020 . 1 . . . . 7 ILE HA . 15979 1 45 . 1 1 7 7 ILE HB H 1 1.83 0.020 . 1 . . . . 7 ILE HB . 15979 1 46 . 1 1 7 7 ILE HG13 H 1 1.17 0.020 . 2 . . . . 7 ILE HG13 . 15979 1 47 . 1 1 7 7 ILE HG21 H 1 1.09 0.020 . 1 . . . . 7 ILE HG2 . 15979 1 48 . 1 1 7 7 ILE HG22 H 1 1.09 0.020 . 1 . . . . 7 ILE HG2 . 15979 1 49 . 1 1 7 7 ILE HG23 H 1 1.09 0.020 . 1 . . . . 7 ILE HG2 . 15979 1 50 . 1 1 8 8 ALA H H 1 8.43 0.020 . 1 . . . . 8 ALA H . 15979 1 51 . 1 1 8 8 ALA HA H 1 4.30 0.020 . 1 . . . . 8 ALA HA . 15979 1 52 . 1 1 8 8 ALA HB1 H 1 1.37 0.020 . 1 . . . . 8 ALA HB . 15979 1 53 . 1 1 8 8 ALA HB2 H 1 1.37 0.020 . 1 . . . . 8 ALA HB . 15979 1 54 . 1 1 8 8 ALA HB3 H 1 1.37 0.020 . 1 . . . . 8 ALA HB . 15979 1 55 . 1 1 9 9 GLY H H 1 8.34 0.020 . 1 . . . . 9 GLY H . 15979 1 56 . 1 1 9 9 GLY HA2 H 1 3.90 0.020 . 2 . . . . 9 GLY HA2 . 15979 1 57 . 1 1 9 9 GLY HA3 H 1 3.90 0.020 . 2 . . . . 9 GLY HA3 . 15979 1 58 . 1 1 10 10 TYR H H 1 8.00 0.020 . 1 . . . . 10 TYR H . 15979 1 59 . 1 1 10 10 TYR HA H 1 4.51 0.020 . 1 . . . . 10 TYR HA . 15979 1 60 . 1 1 10 10 TYR HB2 H 1 2.99 0.020 . 2 . . . . 10 TYR HB2 . 15979 1 61 . 1 1 10 10 TYR HB3 H 1 2.99 0.020 . 2 . . . . 10 TYR HB3 . 15979 1 62 . 1 1 10 10 TYR HD2 H 1 7.09 0.020 . 1 . . . . 10 TYR HD2 . 15979 1 63 . 1 1 10 10 TYR HE2 H 1 6.81 0.020 . 1 . . . . 10 TYR HE2 . 15979 1 64 . 1 1 11 11 ASN H H 1 8.34 0.020 . 1 . . . . 11 ASN H . 15979 1 65 . 1 1 11 11 ASN HA H 1 4.59 0.020 . 1 . . . . 11 ASN HA . 15979 1 66 . 1 1 11 11 ASN HB2 H 1 2.65 0.020 . 2 . . . . 11 ASN HB2 . 15979 1 67 . 1 1 11 11 ASN HB3 H 1 2.73 0.020 . 2 . . . . 11 ASN HB3 . 15979 1 68 . 1 1 11 11 ASN HD21 H 1 7.60 0.020 . 2 . . . . 11 ASN HD21 . 15979 1 69 . 1 1 11 11 ASN HD22 H 1 6.94 0.020 . 2 . . . . 11 ASN HD22 . 15979 1 70 . 1 1 12 12 LEU H H 1 7.95 0.020 . 1 . . . . 12 LEU H . 15979 1 71 . 1 1 12 12 LEU HA H 1 4.18 0.020 . 1 . . . . 12 LEU HA . 15979 1 72 . 1 1 12 12 LEU HB3 H 1 1.46 0.020 . 2 . . . . 12 LEU HB3 . 15979 1 73 . 1 1 12 12 LEU HD11 H 1 0.88 0.020 . 2 . . . . 12 LEU HD1 . 15979 1 74 . 1 1 12 12 LEU HD12 H 1 0.88 0.020 . 2 . . . . 12 LEU HD1 . 15979 1 75 . 1 1 12 12 LEU HD13 H 1 0.88 0.020 . 2 . . . . 12 LEU HD1 . 15979 1 76 . 1 1 12 12 LEU HD21 H 1 0.82 0.020 . 2 . . . . 12 LEU HD2 . 15979 1 77 . 1 1 12 12 LEU HD22 H 1 0.82 0.020 . 2 . . . . 12 LEU HD2 . 15979 1 78 . 1 1 12 12 LEU HD23 H 1 0.82 0.020 . 2 . . . . 12 LEU HD2 . 15979 1 79 . 1 1 13 13 TYR H H 1 8.08 0.020 . 1 . . . . 13 TYR H . 15979 1 80 . 1 1 13 13 TYR HA H 1 4.51 0.020 . 1 . . . . 13 TYR HA . 15979 1 81 . 1 1 13 13 TYR HB2 H 1 3.04 0.020 . 2 . . . . 13 TYR HB2 . 15979 1 82 . 1 1 13 13 TYR HB3 H 1 2.97 0.020 . 2 . . . . 13 TYR HB3 . 15979 1 83 . 1 1 13 13 TYR HD2 H 1 7.09 0.020 . 1 . . . . 13 TYR HD2 . 15979 1 84 . 1 1 13 13 TYR HE2 H 1 6.81 0.020 . 1 . . . . 13 TYR HE2 . 15979 1 85 . 1 1 14 14 ARG H H 1 7.91 0.020 . 1 . . . . 14 ARG H . 15979 1 86 . 1 1 14 14 ARG HA H 1 4.23 0.020 . 1 . . . . 14 ARG HA . 15979 1 87 . 1 1 14 14 ARG HB2 H 1 1.76 0.020 . 2 . . . . 14 ARG HB2 . 15979 1 88 . 1 1 14 14 ARG HB3 H 1 1.66 0.020 . 2 . . . . 14 ARG HB3 . 15979 1 89 . 1 1 14 14 ARG HD2 H 1 3.15 0.020 . 2 . . . . 14 ARG HD2 . 15979 1 90 . 1 1 14 14 ARG HE H 1 7.15 0.020 . 1 . . . . 14 ARG HE . 15979 1 91 . 1 1 14 14 ARG HG2 H 1 1.53 0.020 . 2 . . . . 14 ARG HG2 . 15979 1 92 . 1 1 15 15 ALA H H 1 8.13 0.020 . 1 . . . . 15 ALA H . 15979 1 93 . 1 1 15 15 ALA HA H 1 4.27 0.020 . 1 . . . . 15 ALA HA . 15979 1 94 . 1 1 15 15 ALA HB1 H 1 1.37 0.020 . 1 . . . . 15 ALA HB . 15979 1 95 . 1 1 15 15 ALA HB2 H 1 1.37 0.020 . 1 . . . . 15 ALA HB . 15979 1 96 . 1 1 15 15 ALA HB3 H 1 1.37 0.020 . 1 . . . . 15 ALA HB . 15979 1 97 . 1 1 16 16 ILE H H 1 8.08 0.020 . 1 . . . . 16 ILE H . 15979 1 98 . 1 1 16 16 ILE HA H 1 4.12 0.020 . 1 . . . . 16 ILE HA . 15979 1 99 . 1 1 16 16 ILE HB H 1 1.83 0.020 . 1 . . . . 16 ILE HB . 15979 1 100 . 1 1 16 16 ILE HD11 H 1 0.88 0.020 . 1 . . . . 16 ILE HD1 . 15979 1 101 . 1 1 16 16 ILE HD12 H 1 0.88 0.020 . 1 . . . . 16 ILE HD1 . 15979 1 102 . 1 1 16 16 ILE HD13 H 1 0.88 0.020 . 1 . . . . 16 ILE HD1 . 15979 1 103 . 1 1 16 16 ILE HG13 H 1 1.19 0.020 . 2 . . . . 16 ILE HG13 . 15979 1 104 . 1 1 16 16 ILE HG21 H 1 0.96 0.020 . 1 . . . . 16 ILE HG2 . 15979 1 105 . 1 1 16 16 ILE HG22 H 1 0.96 0.020 . 1 . . . . 16 ILE HG2 . 15979 1 106 . 1 1 16 16 ILE HG23 H 1 0.96 0.020 . 1 . . . . 16 ILE HG2 . 15979 1 107 . 1 1 17 17 LYS H H 1 8.37 0.020 . 1 . . . . 17 LYS H . 15979 1 108 . 1 1 17 17 LYS HA H 1 4.33 0.020 . 1 . . . . 17 LYS HA . 15979 1 109 . 1 1 17 17 LYS HB2 H 1 1.81 0.020 . 2 . . . . 17 LYS HB2 . 15979 1 110 . 1 1 17 17 LYS HB3 H 1 1.74 0.020 . 2 . . . . 17 LYS HB3 . 15979 1 111 . 1 1 17 17 LYS HD3 H 1 1.44 0.020 . 2 . . . . 17 LYS HD3 . 15979 1 112 . 1 1 17 17 LYS HE3 H 1 2.99 0.020 . 2 . . . . 17 LYS HE3 . 15979 1 113 . 1 1 18 18 LYS H H 1 8.40 0.020 . 1 . . . . 18 LYS H . 15979 1 114 . 1 1 18 18 LYS HA H 1 4.28 0.020 . 1 . . . . 18 LYS HA . 15979 1 115 . 1 1 18 18 LYS HB2 H 1 1.83 0.020 . 2 . . . . 18 LYS HB2 . 15979 1 116 . 1 1 18 18 LYS HB3 H 1 1.75 0.020 . 2 . . . . 18 LYS HB3 . 15979 1 117 . 1 1 18 18 LYS HE3 H 1 2.99 0.020 . 2 . . . . 18 LYS HE3 . 15979 1 118 . 1 1 18 18 LYS HG2 H 1 1.43 0.020 . 2 . . . . 18 LYS HG2 . 15979 1 119 . 1 1 19 19 LYS H H 1 8.00 0.020 . 1 . . . . 19 LYS H . 15979 1 120 . 1 1 19 19 LYS HA H 1 4.13 0.020 . 1 . . . . 19 LYS HA . 15979 1 121 . 1 1 19 19 LYS HB2 H 1 1.81 0.020 . 2 . . . . 19 LYS HB2 . 15979 1 122 . 1 1 19 19 LYS HB3 H 1 1.74 0.020 . 2 . . . . 19 LYS HB3 . 15979 1 123 . 1 1 19 19 LYS HE3 H 1 2.99 0.020 . 2 . . . . 19 LYS HE3 . 15979 1 124 . 1 1 19 19 LYS HG2 H 1 1.36 0.020 . 2 . . . . 19 LYS HG2 . 15979 1 stop_ save_