################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7212 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 $sample_1 isotropic 7212 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 ILE HA H 1 4.23 0.02 . 1 . . . . 1 ILE HA . 7212 1 2 . 1 1 1 1 ILE HB H 1 2.06 0.02 . 1 . . . . 1 ILE HB . 7212 1 3 . 1 1 1 1 ILE HG12 H 1 1.19 0.02 . 1 . . . . 1 ILE HG12 . 7212 1 4 . 1 1 1 1 ILE HG13 H 1 1.50 0.02 . 1 . . . . 1 ILE HG13 . 7212 1 5 . 1 1 1 1 ILE HG21 H 1 1.09 0.02 . 1 . . . . 1 ILE HG2 . 7212 1 6 . 1 1 1 1 ILE HG22 H 1 1.09 0.02 . 1 . . . . 1 ILE HG2 . 7212 1 7 . 1 1 1 1 ILE HG23 H 1 1.09 0.02 . 1 . . . . 1 ILE HG2 . 7212 1 8 . 1 1 1 1 ILE HD11 H 1 0.93 0.02 . 1 . . . . 1 ILE HD1 . 7212 1 9 . 1 1 1 1 ILE HD12 H 1 0.93 0.02 . 1 . . . . 1 ILE HD1 . 7212 1 10 . 1 1 1 1 ILE HD13 H 1 0.93 0.02 . 1 . . . . 1 ILE HD1 . 7212 1 11 . 1 1 2 2 PRO HA H 1 4.53 0.02 . 1 . . . . 2 PRO HA . 7212 1 12 . 1 1 2 2 PRO HB2 H 1 1.91 0.02 . 2 . . . . 2 PRO HB2 . 7212 1 13 . 1 1 2 2 PRO HB3 H 1 2.37 0.02 . 2 . . . . 2 PRO HB3 . 7212 1 14 . 1 1 2 2 PRO HG3 H 1 2.06 0.02 . 1 . . . . 2 PRO HG3 . 7212 1 15 . 1 1 2 2 PRO HD2 H 1 3.63 0.02 . 2 . . . . 2 PRO HD2 . 7212 1 16 . 1 1 2 2 PRO HD3 H 1 3.79 0.02 . 2 . . . . 2 PRO HD3 . 7212 1 17 . 1 1 3 3 SER H H 1 8.75 0.02 . 1 . . . . 3 SER H . 7212 1 18 . 1 1 3 3 SER HA H 1 4.48 0.02 . 1 . . . . 3 SER HA . 7212 1 19 . 1 1 3 3 SER HB2 H 1 3.87 0.02 . 2 . . . . 3 SER HB2 . 7212 1 20 . 1 1 3 3 SER HB3 H 1 3.95 0.02 . 2 . . . . 3 SER HB3 . 7212 1 21 . 1 1 4 4 THR H H 1 8.32 0.02 . 1 . . . . 4 THR H . 7212 1 22 . 1 1 4 4 THR HA H 1 4.32 0.02 . 1 . . . . 4 THR HA . 7212 1 23 . 1 1 4 4 THR HB H 1 4.23 0.02 . 1 . . . . 4 THR HB . 7212 1 24 . 1 1 4 4 THR HG21 H 1 1.18 0.02 . 1 . . . . 4 THR HG2 . 7212 1 25 . 1 1 4 4 THR HG22 H 1 1.18 0.02 . 1 . . . . 4 THR HG2 . 7212 1 26 . 1 1 4 4 THR HG23 H 1 1.18 0.02 . 1 . . . . 4 THR HG2 . 7212 1 27 . 1 1 5 5 ALA H H 1 8.34 0.02 . 1 . . . . 5 ALA H . 7212 1 28 . 1 1 5 5 ALA HA H 1 4.25 0.02 . 1 . . . . 5 ALA HA . 7212 1 29 . 1 1 5 5 ALA HB1 H 1 1.27 0.02 . 1 . . . . 5 ALA HB . 7212 1 30 . 1 1 5 5 ALA HB2 H 1 1.27 0.02 . 1 . . . . 5 ALA HB . 7212 1 31 . 1 1 5 5 ALA HB3 H 1 1.27 0.02 . 1 . . . . 5 ALA HB . 7212 1 32 . 1 1 6 6 PHE H H 1 8.31 0.02 . 1 . . . . 6 PHE H . 7212 1 33 . 1 1 6 6 PHE HA H 1 4.61 0.02 . 1 . . . . 6 PHE HA . 7212 1 34 . 1 1 6 6 PHE HB2 H 1 3.03 0.02 . 2 . . . . 6 PHE HB2 . 7212 1 35 . 1 1 6 6 PHE HB3 H 1 3.13 0.02 . 2 . . . . 6 PHE HB3 . 7212 1 36 . 1 1 6 6 PHE HD1 H 1 7.23 0.02 . 1 . . . . 6 PHE HD1 . 7212 1 37 . 1 1 6 6 PHE HE1 H 1 7.33 0.02 . 1 . . . . 6 PHE HE1 . 7212 1 38 . 1 1 6 6 PHE HZ H 1 7.30 0.02 . 1 . . . . 6 PHE HZ . 7212 1 39 . 1 1 7 7 THR H H 1 8.04 0.02 . 1 . . . . 7 THR H . 7212 1 40 . 1 1 7 7 THR HA H 1 4.25 0.02 . 1 . . . . 7 THR HA . 7212 1 41 . 1 1 7 7 THR HB H 1 4.14 0.02 . 1 . . . . 7 THR HB . 7212 1 42 . 1 1 7 7 THR HG21 H 1 1.15 0.02 . 1 . . . . 7 THR HG2 . 7212 1 43 . 1 1 7 7 THR HG22 H 1 1.15 0.02 . 1 . . . . 7 THR HG2 . 7212 1 44 . 1 1 7 7 THR HG23 H 1 1.15 0.02 . 1 . . . . 7 THR HG2 . 7212 1 45 . 1 1 8 8 ASP H H 1 8.31 0.02 . 1 . . . . 8 ASP H . 7212 1 46 . 1 1 8 8 ASP HA H 1 4.60 0.02 . 1 . . . . 8 ASP HA . 7212 1 47 . 1 1 8 8 ASP HB2 H 1 2.67 0.02 . 2 . . . . 8 ASP HB2 . 7212 1 48 . 1 1 8 8 ASP HB3 H 1 2.75 0.02 . 2 . . . . 8 ASP HB3 . 7212 1 49 . 1 1 9 9 ILE H H 1 8.16 0.02 . 1 . . . . 9 ILE H . 7212 1 50 . 1 1 9 9 ILE HA H 1 4.07 0.02 . 1 . . . . 9 ILE HA . 7212 1 51 . 1 1 9 9 ILE HB H 1 1.81 0.02 . 1 . . . . 9 ILE HB . 7212 1 52 . 1 1 9 9 ILE HG12 H 1 1.15 0.02 . 1 . . . . 9 ILE HG12 . 7212 1 53 . 1 1 9 9 ILE HG13 H 1 1.42 0.02 . 1 . . . . 9 ILE HG13 . 7212 1 54 . 1 1 9 9 ILE HG21 H 1 0.80 0.02 . 1 . . . . 9 ILE HG2 . 7212 1 55 . 1 1 9 9 ILE HG22 H 1 0.80 0.02 . 1 . . . . 9 ILE HG2 . 7212 1 56 . 1 1 9 9 ILE HG23 H 1 0.80 0.02 . 1 . . . . 9 ILE HG2 . 7212 1 57 . 1 1 9 9 ILE HD11 H 1 0.83 0.02 . 1 . . . . 9 ILE HD1 . 7212 1 58 . 1 1 9 9 ILE HD12 H 1 0.83 0.02 . 1 . . . . 9 ILE HD1 . 7212 1 59 . 1 1 9 9 ILE HD13 H 1 0.83 0.02 . 1 . . . . 9 ILE HD1 . 7212 1 60 . 1 1 10 10 ALA H H 1 8.37 0.02 . 1 . . . . 10 ALA H . 7212 1 61 . 1 1 10 10 ALA HA H 1 4.26 0.02 . 1 . . . . 10 ALA HA . 7212 1 62 . 1 1 10 10 ALA HB1 H 1 1.32 0.02 . 1 . . . . 10 ALA HB . 7212 1 63 . 1 1 10 10 ALA HB2 H 1 1.32 0.02 . 1 . . . . 10 ALA HB . 7212 1 64 . 1 1 10 10 ALA HB3 H 1 1.32 0.02 . 1 . . . . 10 ALA HB . 7212 1 65 . 1 1 11 11 TRP H H 1 8.06 0.02 . 1 . . . . 11 TRP H . 7212 1 66 . 1 1 11 11 TRP HA H 1 4.58 0.02 . 1 . . . . 11 TRP HA . 7212 1 67 . 1 1 11 11 TRP HB3 H 1 3.25 0.02 . 1 . . . . 11 TRP HB3 . 7212 1 68 . 1 1 11 11 TRP HD1 H 1 7.22 0.02 . 1 . . . . 11 TRP HD1 . 7212 1 69 . 1 1 11 11 TRP HE1 H 1 10.16 0.02 . 1 . . . . 11 TRP HE1 . 7212 1 70 . 1 1 11 11 TRP HE3 H 1 7.56 0.02 . 1 . . . . 11 TRP HE3 . 7212 1 71 . 1 1 11 11 TRP HZ2 H 1 7.45 0.02 . 1 . . . . 11 TRP HZ2 . 7212 1 72 . 1 1 11 11 TRP HZ3 H 1 7.11 0.02 . 1 . . . . 11 TRP HZ3 . 7212 1 73 . 1 1 11 11 TRP HH2 H 1 7.20 0.02 . 1 . . . . 11 TRP HH2 . 7212 1 74 . 1 1 12 12 VAL H H 1 7.87 0.02 . 1 . . . . 12 VAL H . 7212 1 75 . 1 1 12 12 VAL HA H 1 3.89 0.02 . 1 . . . . 12 VAL HA . 7212 1 76 . 1 1 12 12 VAL HB H 1 1.91 0.02 . 1 . . . . 12 VAL HB . 7212 1 77 . 1 1 12 12 VAL HG11 H 1 0.83 0.02 . 2 . . . . 12 VAL HG1 . 7212 1 78 . 1 1 12 12 VAL HG12 H 1 0.83 0.02 . 2 . . . . 12 VAL HG1 . 7212 1 79 . 1 1 12 12 VAL HG13 H 1 0.83 0.02 . 2 . . . . 12 VAL HG1 . 7212 1 80 . 1 1 13 13 ARG H H 1 8.23 0.02 . 1 . . . . 13 ARG H . 7212 1 81 . 1 1 13 13 ARG HA H 1 4.16 0.02 . 1 . . . . 13 ARG HA . 7212 1 82 . 1 1 13 13 ARG HB2 H 1 1.67 0.02 . 2 . . . . 13 ARG HB2 . 7212 1 83 . 1 1 13 13 ARG HB3 H 1 1.76 0.02 . 2 . . . . 13 ARG HB3 . 7212 1 84 . 1 1 13 13 ARG HG2 H 1 1.53 0.02 . 2 . . . . 13 ARG HG2 . 7212 1 85 . 1 1 13 13 ARG HG3 H 1 1.58 0.02 . 2 . . . . 13 ARG HG3 . 7212 1 86 . 1 1 13 13 ARG HD3 H 1 3.12 0.02 . 1 . . . . 13 ARG HD3 . 7212 1 87 . 1 1 13 13 ARG HE H 1 7.22 0.02 . 1 . . . . 13 ARG HE . 7212 1 88 . 1 1 14 14 LEU H H 1 8.31 0.02 . 1 . . . . 14 LEU H . 7212 1 89 . 1 1 14 14 LEU HA H 1 4.56 0.02 . 1 . . . . 14 LEU HA . 7212 1 90 . 1 1 14 14 LEU HB2 H 1 1.49 0.02 . 2 . . . . 14 LEU HB2 . 7212 1 91 . 1 1 14 14 LEU HB3 H 1 1.57 0.02 . 2 . . . . 14 LEU HB3 . 7212 1 92 . 1 1 14 14 LEU HG H 1 1.65 0.02 . 1 . . . . 14 LEU HG . 7212 1 93 . 1 1 14 14 LEU HD11 H 1 0.87 0.02 . 1 . . . . 14 LEU HD1 . 7212 1 94 . 1 1 14 14 LEU HD12 H 1 0.87 0.02 . 1 . . . . 14 LEU HD1 . 7212 1 95 . 1 1 14 14 LEU HD13 H 1 0.87 0.02 . 1 . . . . 14 LEU HD1 . 7212 1 96 . 1 1 14 14 LEU HD21 H 1 0.90 0.02 . 1 . . . . 14 LEU HD2 . 7212 1 97 . 1 1 14 14 LEU HD22 H 1 0.90 0.02 . 1 . . . . 14 LEU HD2 . 7212 1 98 . 1 1 14 14 LEU HD23 H 1 0.90 0.02 . 1 . . . . 14 LEU HD2 . 7212 1 99 . 1 1 15 15 PRO HA H 1 4.34 0.02 . 1 . . . . 15 PRO HA . 7212 1 100 . 1 1 15 15 PRO HB2 H 1 1.79 0.02 . 2 . . . . 15 PRO HB2 . 7212 1 101 . 1 1 15 15 PRO HB3 H 1 2.24 0.02 . 2 . . . . 15 PRO HB3 . 7212 1 102 . 1 1 15 15 PRO HG3 H 1 1.98 0.02 . 1 . . . . 15 PRO HG3 . 7212 1 103 . 1 1 15 15 PRO HD2 H 1 3.60 0.02 . 2 . . . . 15 PRO HD2 . 7212 1 104 . 1 1 15 15 PRO HD3 H 1 3.79 0.02 . 2 . . . . 15 PRO HD3 . 7212 1 105 . 1 1 16 16 ASN H H 1 8.57 0.02 . 1 . . . . 16 ASN H . 7212 1 106 . 1 1 16 16 ASN HA H 1 4.53 0.02 . 1 . . . . 16 ASN HA . 7212 1 107 . 1 1 16 16 ASN HB3 H 1 2.69 0.02 . 1 . . . . 16 ASN HB3 . 7212 1 108 . 1 1 16 16 ASN HD21 H 1 7.66 0.02 . 1 . . . . 16 ASN HD21 . 7212 1 109 . 1 1 16 16 ASN HD22 H 1 7.02 0.02 . 1 . . . . 16 ASN HD22 . 7212 1 110 . 1 1 17 17 HIS H H 1 8.76 0.02 . 1 . . . . 17 HIS H . 7212 1 111 . 1 1 17 17 HIS HA H 1 4.63 0.02 . 1 . . . . 17 HIS HA . 7212 1 112 . 1 1 17 17 HIS HB3 H 1 2.69 0.02 . 1 . . . . 17 HIS HB3 . 7212 1 113 . 1 1 17 17 HIS HD2 H 1 7.11 0.02 . 1 . . . . 17 HIS HD2 . 7212 1 114 . 1 1 17 17 HIS HE1 H 1 8.52 0.02 . 1 . . . . 17 HIS HE1 . 7212 1 115 . 1 1 18 18 TYR H H 1 8.40 0.02 . 1 . . . . 18 TYR H . 7212 1 116 . 1 1 18 18 TYR HA H 1 4.56 0.02 . 1 . . . . 18 TYR HA . 7212 1 117 . 1 1 18 18 TYR HB2 H 1 2.93 0.02 . 2 . . . . 18 TYR HB2 . 7212 1 118 . 1 1 18 18 TYR HB3 H 1 3.09 0.02 . 2 . . . . 18 TYR HB3 . 7212 1 119 . 1 1 18 18 TYR HD1 H 1 7.12 0.02 . 1 . . . . 18 TYR HD1 . 7212 1 120 . 1 1 18 18 TYR HE1 H 1 6.82 0.02 . 1 . . . . 18 TYR HE1 . 7212 1 121 . 1 1 19 19 GLY H H 1 8.46 0.02 . 1 . . . . 19 GLY H . 7212 1 122 . 1 1 19 19 GLY HA2 H 1 3.88 0.02 . 2 . . . . 19 GLY HA2 . 7212 1 123 . 1 1 19 19 GLY HA3 H 1 3.91 0.02 . 2 . . . . 19 GLY HA3 . 7212 1 stop_ save_