################################### # 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 15522 _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 0.02 _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' . . . 15522 1 2 '2D 1H-1H NOESY' . . . 15522 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 ARG HA H 1 4.27 0.02 . 1 . . . . 2 ARG HA . 15522 1 2 . 1 1 2 2 ARG HB2 H 1 1.51 0.02 . 2 . . . . 2 ARG HB2 . 15522 1 3 . 1 1 2 2 ARG HB3 H 1 1.51 0.02 . 2 . . . . 2 ARG HB3 . 15522 1 4 . 1 1 2 2 ARG HD2 H 1 3.24 0.02 . 2 . . . . 2 ARG HD2 . 15522 1 5 . 1 1 2 2 ARG HD3 H 1 3.24 0.02 . 2 . . . . 2 ARG HD3 . 15522 1 6 . 1 1 2 2 ARG HE H 1 2.99 0.02 . 1 . . . . 2 ARG HE . 15522 1 7 . 1 1 2 2 ARG HG2 H 1 1.89 0.02 . 1 . . . . 2 ARG HG2 . 15522 1 8 . 1 1 2 2 ARG HG3 H 1 1.73 0.02 . 1 . . . . 2 ARG HG3 . 15522 1 9 . 1 1 3 3 ASP H H 1 8.65 0.02 . . . . . . 3 ASP H . 15522 1 10 . 1 1 3 3 ASP HA H 1 4.45 0.02 . 1 . . . . 3 ASP HA . 15522 1 11 . 1 1 3 3 ASP HB2 H 1 2.79 0.02 . 1 . . . . 3 ASP HB2 . 15522 1 12 . 1 1 3 3 ASP HB3 H 1 2.68 0.02 . 1 . . . . 3 ASP HB3 . 15522 1 13 . 1 1 4 4 LYS H H 1 8.15 0.02 . 1 . . . . 4 LYS H . 15522 1 14 . 1 1 4 4 LYS HA H 1 4.19 0.02 . 1 . . . . 4 LYS HA . 15522 1 15 . 1 1 4 4 LYS HB2 H 1 1.92 0.02 . 2 . . . . 4 LYS HB2 . 15522 1 16 . 1 1 4 4 LYS HB3 H 1 1.92 0.02 . 2 . . . . 4 LYS HB3 . 15522 1 17 . 1 1 4 4 LYS HD2 H 1 1.73 0.02 . 2 . . . . 4 LYS HD2 . 15522 1 18 . 1 1 4 4 LYS HD3 H 1 1.73 0.02 . 2 . . . . 4 LYS HD3 . 15522 1 19 . 1 1 4 4 LYS HE2 H 1 2.99 0.02 . 2 . . . . 4 LYS HE2 . 15522 1 20 . 1 1 4 4 LYS HE3 H 1 2.99 0.02 . 2 . . . . 4 LYS HE3 . 15522 1 21 . 1 1 4 4 LYS HG2 H 1 1.53 0.02 . 1 . . . . 4 LYS HG2 . 15522 1 22 . 1 1 4 4 LYS HG3 H 1 1.46 0.02 . 1 . . . . 4 LYS HG3 . 15522 1 23 . 1 1 5 5 ALA H H 1 8.03 0.02 . 1 . . . . 5 ALA H . 15522 1 24 . 1 1 5 5 ALA HA H 1 4.15 0.02 . 1 . . . . 5 ALA HA . 15522 1 25 . 1 1 5 5 ALA HB1 H 1 1.51 0.02 . 1 . . . . 5 ALA HB . 15522 1 26 . 1 1 5 5 ALA HB2 H 1 1.51 0.02 . 1 . . . . 5 ALA HB . 15522 1 27 . 1 1 5 5 ALA HB3 H 1 1.51 0.02 . 1 . . . . 5 ALA HB . 15522 1 28 . 1 1 6 6 LEU H H 1 8.16 0.02 . 1 . . . . 6 LEU H . 15522 1 29 . 1 1 6 6 LEU HA H 1 4.22 0.02 . 1 . . . . 6 LEU HA . 15522 1 30 . 1 1 6 6 LEU HB2 H 1 1.80 0.02 . 1 . . . . 6 LEU HB2 . 15522 1 31 . 1 1 6 6 LEU HB3 H 1 1.74 0.02 . 1 . . . . 6 LEU HB3 . 15522 1 32 . 1 1 6 6 LEU HD11 H 1 0.98 0.02 . 1 . . . . 6 LEU HD1 . 15522 1 33 . 1 1 6 6 LEU HD12 H 1 0.98 0.02 . 1 . . . . 6 LEU HD1 . 15522 1 34 . 1 1 6 6 LEU HD13 H 1 0.98 0.02 . 1 . . . . 6 LEU HD1 . 15522 1 35 . 1 1 6 6 LEU HD21 H 1 0.94 0.02 . 1 . . . . 6 LEU HD2 . 15522 1 36 . 1 1 6 6 LEU HD22 H 1 0.94 0.02 . 1 . . . . 6 LEU HD2 . 15522 1 37 . 1 1 6 6 LEU HD23 H 1 0.94 0.02 . 1 . . . . 6 LEU HD2 . 15522 1 38 . 1 1 6 6 LEU HG H 1 1.68 0.02 . 1 . . . . 6 LEU HG . 15522 1 39 . 1 1 7 7 ALA H H 1 7.90 0.02 . 1 . . . . 7 ALA H . 15522 1 40 . 1 1 7 7 ALA HA H 1 4.23 0.02 . 1 . . . . 7 ALA HA . 15522 1 41 . 1 1 7 7 ALA HB1 H 1 1.59 0.02 . 1 . . . . 7 ALA HB . 15522 1 42 . 1 1 7 7 ALA HB2 H 1 1.59 0.02 . 1 . . . . 7 ALA HB . 15522 1 43 . 1 1 7 7 ALA HB3 H 1 1.59 0.02 . 1 . . . . 7 ALA HB . 15522 1 44 . 1 1 8 8 VAL H H 1 8.19 0.02 . 1 . . . . 8 VAL H . 15522 1 45 . 1 1 8 8 VAL HA H 1 3.76 0.02 . 1 . . . . 8 VAL HA . 15522 1 46 . 1 1 8 8 VAL HB H 1 2.25 0.02 . 1 . . . . 8 VAL HB . 15522 1 47 . 1 1 8 8 VAL HG11 H 1 1.08 0.02 . 1 . . . . 8 VAL HG1 . 15522 1 48 . 1 1 8 8 VAL HG12 H 1 1.08 0.02 . 1 . . . . 8 VAL HG1 . 15522 1 49 . 1 1 8 8 VAL HG13 H 1 1.08 0.02 . 1 . . . . 8 VAL HG1 . 15522 1 50 . 1 1 8 8 VAL HG21 H 1 1.01 0.02 . 1 . . . . 8 VAL HG2 . 15522 1 51 . 1 1 8 8 VAL HG22 H 1 1.01 0.02 . 1 . . . . 8 VAL HG2 . 15522 1 52 . 1 1 8 8 VAL HG23 H 1 1.01 0.02 . 1 . . . . 8 VAL HG2 . 15522 1 53 . 1 1 9 9 GLU H H 1 8.38 0.02 . 1 . . . . 9 GLU H . 15522 1 54 . 1 1 9 9 GLU HA H 1 4.00 0.02 . 1 . . . . 9 GLU HA . 15522 1 55 . 1 1 9 9 GLU HB2 H 1 2.22 0.02 . 1 . . . . 9 GLU HB2 . 15522 1 56 . 1 1 9 9 GLU HB3 H 1 2.15 0.02 . 1 . . . . 9 GLU HB3 . 15522 1 57 . 1 1 9 9 GLU HG2 H 1 2.48 0.02 . 1 . . . . 9 GLU HG2 . 15522 1 58 . 1 1 9 9 GLU HG3 H 1 2.28 0.02 . 1 . . . . 9 GLU HG3 . 15522 1 59 . 1 1 10 10 GLN H H 1 8.39 0.02 . 1 . . . . 10 GLN H . 15522 1 60 . 1 1 10 10 GLN HA H 1 3.97 0.02 . 1 . . . . 10 GLN HA . 15522 1 61 . 1 1 10 10 GLN HB2 H 1 2.32 0.02 . 1 . . . . 10 GLN HB2 . 15522 1 62 . 1 1 10 10 GLN HB3 H 1 2.17 0.02 . 1 . . . . 10 GLN HB3 . 15522 1 63 . 1 1 10 10 GLN HE21 H 1 7.51 0.02 . 1 . . . . 10 GLN HE21 . 15522 1 64 . 1 1 10 10 GLN HE22 H 1 6.84 0.02 . 1 . . . . 10 GLN HE22 . 15522 1 65 . 1 1 10 10 GLN HG2 H 1 2.58 0.02 . 1 . . . . 10 GLN HG2 . 15522 1 66 . 1 1 10 10 GLN HG3 H 1 2.43 0.02 . 1 . . . . 10 GLN HG3 . 15522 1 67 . 1 1 11 11 PHE H H 1 8.27 0.02 . 1 . . . . 11 PHE H . 15522 1 68 . 1 1 11 11 PHE HA H 1 4.23 0.02 . 1 . . . . 11 PHE HA . 15522 1 69 . 1 1 11 11 PHE HB2 H 1 3.42 0.02 . 1 . . . . 11 PHE HB2 . 15522 1 70 . 1 1 11 11 PHE HB3 H 1 3.29 0.02 . 1 . . . . 11 PHE HB3 . 15522 1 71 . 1 1 11 11 PHE HD1 H 1 7.22 0.02 . 3 . . . . 11 PHE HD1 . 15522 1 72 . 1 1 11 11 PHE HD2 H 1 7.22 0.02 . 3 . . . . 11 PHE HD2 . 15522 1 73 . 1 1 11 11 PHE HE1 H 1 7.15 0.02 . 3 . . . . 11 PHE HE1 . 15522 1 74 . 1 1 11 11 PHE HE2 H 1 7.15 0.02 . 3 . . . . 11 PHE HE2 . 15522 1 75 . 1 1 11 11 PHE HZ H 1 7.22 0.02 . 4 . . . . 11 PHE HZ . 15522 1 76 . 1 1 12 12 ILE H H 1 8.88 0.02 . 1 . . . . 12 ILE H . 15522 1 77 . 1 1 12 12 ILE HA H 1 3.67 0.02 . 1 . . . . 12 ILE HA . 15522 1 78 . 1 1 12 12 ILE HB H 1 2.01 0.02 . 1 . . . . 12 ILE HB . 15522 1 79 . 1 1 12 12 ILE HD11 H 1 0.90 0.02 . 1 . . . . 12 ILE HD1 . 15522 1 80 . 1 1 12 12 ILE HD12 H 1 0.90 0.02 . 1 . . . . 12 ILE HD1 . 15522 1 81 . 1 1 12 12 ILE HD13 H 1 0.90 0.02 . 1 . . . . 12 ILE HD1 . 15522 1 82 . 1 1 12 12 ILE HG12 H 1 1.93 0.02 . 1 . . . . 12 ILE HG12 . 15522 1 83 . 1 1 12 12 ILE HG13 H 1 1.32 0.02 . 1 . . . . 12 ILE HG13 . 15522 1 84 . 1 1 12 12 ILE HG21 H 1 1.00 0.02 . 1 . . . . 12 ILE HG2 . 15522 1 85 . 1 1 12 12 ILE HG22 H 1 1.00 0.02 . 1 . . . . 12 ILE HG2 . 15522 1 86 . 1 1 12 12 ILE HG23 H 1 1.00 0.02 . 1 . . . . 12 ILE HG2 . 15522 1 87 . 1 1 13 13 SER H H 1 8.21 0.02 . 1 . . . . 13 SER H . 15522 1 88 . 1 1 13 13 SER HA H 1 4.27 0.02 . 1 . . . . 13 SER HA . 15522 1 89 . 1 1 13 13 SER HB2 H 1 4.05 0.02 . 2 . . . . 13 SER HB2 . 15522 1 90 . 1 1 13 13 SER HB3 H 1 4.05 0.02 . 2 . . . . 13 SER HB3 . 15522 1 91 . 1 1 14 14 ARG H H 1 7.91 0.02 . 1 . . . . 14 ARG H . 15522 1 92 . 1 1 14 14 ARG HA H 1 4.10 0.02 . 1 . . . . 14 ARG HA . 15522 1 93 . 1 1 14 14 ARG HB2 H 1 1.84 0.02 . 1 . . . . 14 ARG HB2 . 15522 1 94 . 1 1 14 14 ARG HB3 H 1 1.74 0.02 . 1 . . . . 14 ARG HB3 . 15522 1 95 . 1 1 14 14 ARG HD2 H 1 3.05 0.02 . 2 . . . . 14 ARG HD2 . 15522 1 96 . 1 1 14 14 ARG HD3 H 1 3.05 0.02 . 2 . . . . 14 ARG HD3 . 15522 1 97 . 1 1 14 14 ARG HG2 H 1 1.70 0.02 . 1 . . . . 14 ARG HG2 . 15522 1 98 . 1 1 14 14 ARG HG3 H 1 1.50 0.02 . 1 . . . . 14 ARG HG3 . 15522 1 99 . 1 1 15 15 PHE H H 1 8.45 0.02 . 1 . . . . 15 PHE H . 15522 1 100 . 1 1 15 15 PHE HA H 1 4.26 0.02 . 1 . . . . 15 PHE HA . 15522 1 101 . 1 1 15 15 PHE HB2 H 1 3.09 0.02 . 1 . . . . 15 PHE HB2 . 15522 1 102 . 1 1 15 15 PHE HB3 H 1 2.74 0.02 . 1 . . . . 15 PHE HB3 . 15522 1 103 . 1 1 15 15 PHE HD1 H 1 7.14 0.02 . 3 . . . . 15 PHE HD1 . 15522 1 104 . 1 1 15 15 PHE HD2 H 1 7.14 0.02 . 3 . . . . 15 PHE HD2 . 15522 1 105 . 1 1 15 15 PHE HE1 H 1 7.24 0.02 . 3 . . . . 15 PHE HE1 . 15522 1 106 . 1 1 15 15 PHE HE2 H 1 7.24 0.02 . 3 . . . . 15 PHE HE2 . 15522 1 107 . 1 1 15 15 PHE HZ H 1 7.24 0.02 . 4 . . . . 15 PHE HZ . 15522 1 108 . 1 1 16 16 ASN H H 1 8.42 0.02 . 1 . . . . 16 ASN H . 15522 1 109 . 1 1 16 16 ASN HA H 1 4.67 0.02 . 1 . . . . 16 ASN HA . 15522 1 110 . 1 1 16 16 ASN HB2 H 1 2.90 0.02 . 2 . . . . 16 ASN HB2 . 15522 1 111 . 1 1 16 16 ASN HB3 H 1 2.90 0.02 . 2 . . . . 16 ASN HB3 . 15522 1 112 . 1 1 16 16 ASN HD21 H 1 7.62 0.02 . 1 . . . . 16 ASN HD21 . 15522 1 113 . 1 1 16 16 ASN HD22 H 1 6.75 0.02 . 1 . . . . 16 ASN HD22 . 15522 1 114 . 1 1 17 17 SER H H 1 8.03 0.02 . 1 . . . . 17 SER H . 15522 1 115 . 1 1 17 17 SER HA H 1 4.40 0.02 . 1 . . . . 17 SER HA . 15522 1 116 . 1 1 17 17 SER HB2 H 1 3.95 0.02 . 2 . . . . 17 SER HB2 . 15522 1 117 . 1 1 17 17 SER HB3 H 1 3.95 0.02 . 2 . . . . 17 SER HB3 . 15522 1 118 . 1 1 18 18 GLY H H 1 8.06 0.02 . 1 . . . . 18 GLY H . 15522 1 119 . 1 1 18 18 GLY HA2 H 1 3.94 0.02 . 1 . . . . 18 GLY HA2 . 15522 1 120 . 1 1 18 18 GLY HA3 H 1 3.88 0.02 . 1 . . . . 18 GLY HA3 . 15522 1 121 . 1 1 19 19 TYR H H 1 7.88 0.02 . 1 . . . . 19 TYR H . 15522 1 122 . 1 1 19 19 TYR HA H 1 4.53 0.02 . 1 . . . . 19 TYR HA . 15522 1 123 . 1 1 19 19 TYR HB2 H 1 3.09 0.02 . 1 . . . . 19 TYR HB2 . 15522 1 124 . 1 1 19 19 TYR HB3 H 1 2.89 0.02 . 1 . . . . 19 TYR HB3 . 15522 1 125 . 1 1 19 19 TYR HD1 H 1 7.10 0.02 . 3 . . . . 19 TYR HD1 . 15522 1 126 . 1 1 19 19 TYR HD2 H 1 7.10 0.02 . 3 . . . . 19 TYR HD2 . 15522 1 127 . 1 1 19 19 TYR HE1 H 1 6.83 0.02 . 3 . . . . 19 TYR HE1 . 15522 1 128 . 1 1 19 19 TYR HE2 H 1 6.83 0.02 . 3 . . . . 19 TYR HE2 . 15522 1 129 . 1 1 20 20 ILE H H 1 7.86 0.02 . 1 . . . . 20 ILE H . 15522 1 130 . 1 1 20 20 ILE HA H 1 4.16 0.02 . 1 . . . . 20 ILE HA . 15522 1 131 . 1 1 20 20 ILE HB H 1 1.86 0.02 . 1 . . . . 20 ILE HB . 15522 1 132 . 1 1 20 20 ILE HD11 H 1 0.86 0.02 . 1 . . . . 20 ILE HD1 . 15522 1 133 . 1 1 20 20 ILE HD12 H 1 0.86 0.02 . 1 . . . . 20 ILE HD1 . 15522 1 134 . 1 1 20 20 ILE HD13 H 1 0.86 0.02 . 1 . . . . 20 ILE HD1 . 15522 1 135 . 1 1 20 20 ILE HG12 H 1 1.45 0.02 . 1 . . . . 20 ILE HG12 . 15522 1 136 . 1 1 20 20 ILE HG13 H 1 1.14 0.02 . 1 . . . . 20 ILE HG13 . 15522 1 137 . 1 1 20 20 ILE HG21 H 1 0.93 0.02 . 1 . . . . 20 ILE HG2 . 15522 1 138 . 1 1 20 20 ILE HG22 H 1 0.93 0.02 . 1 . . . . 20 ILE HG2 . 15522 1 139 . 1 1 20 20 ILE HG23 H 1 0.93 0.02 . 1 . . . . 20 ILE HG2 . 15522 1 140 . 1 1 21 21 LYS H H 1 7.78 0.02 . 1 . . . . 21 LYS H . 15522 1 141 . 1 1 21 21 LYS HA H 1 4.20 0.02 . 1 . . . . 21 LYS HA . 15522 1 142 . 1 1 21 21 LYS HB2 H 1 1.84 0.02 . 2 . . . . 21 LYS HB2 . 15522 1 143 . 1 1 21 21 LYS HB3 H 1 1.84 0.02 . 2 . . . . 21 LYS HB3 . 15522 1 144 . 1 1 21 21 LYS HD2 H 1 1.75 0.02 . 2 . . . . 21 LYS HD2 . 15522 1 145 . 1 1 21 21 LYS HD3 H 1 1.75 0.02 . 2 . . . . 21 LYS HD3 . 15522 1 146 . 1 1 21 21 LYS HE2 H 1 3.01 0.02 . 2 . . . . 21 LYS HE2 . 15522 1 147 . 1 1 21 21 LYS HE3 H 1 3.01 0.02 . 2 . . . . 21 LYS HE3 . 15522 1 148 . 1 1 21 21 LYS HG2 H 1 1.40 0.02 . 2 . . . . 21 LYS HG2 . 15522 1 149 . 1 1 21 21 LYS HG3 H 1 1.40 0.02 . 2 . . . . 21 LYS HG3 . 15522 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15522 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 0.02 _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' . . . 15522 2 2 '2D 1H-1H NOESY' . . . 15522 2 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 4.02 0.02 . 2 . . . . 1 GLY HA2 . 15522 2 2 . 1 1 1 1 GLY HA3 H 1 4.02 0.02 . 2 . . . . 1 GLY HA3 . 15522 2 3 . 1 1 2 2 ARG H H 1 8.88 0.02 . . . . . . 2 ARG H . 15522 2 4 . 1 1 2 2 ARG HA H 1 4.31 0.02 . 1 . . . . 2 ARG HA . 15522 2 5 . 1 1 2 2 ARG HB2 H 1 1.85 0.02 . 1 . . . . 2 ARG HB2 . 15522 2 6 . 1 1 2 2 ARG HB3 H 1 1.85 0.02 . 1 . . . . 2 ARG HB3 . 15522 2 7 . 1 1 2 2 ARG HD2 H 1 3.22 0.02 . 2 . . . . 2 ARG HD2 . 15522 2 8 . 1 1 2 2 ARG HD3 H 1 3.22 0.02 . 2 . . . . 2 ARG HD3 . 15522 2 9 . 1 1 2 2 ARG HE H 1 7.27 0.02 . 1 . . . . 2 ARG HE . 15522 2 10 . 1 1 2 2 ARG HG2 H 1 1.85 0.02 . 1 . . . . 2 ARG HG2 . 15522 2 11 . 1 1 2 2 ARG HG3 H 1 1.85 0.02 . 1 . . . . 2 ARG HG3 . 15522 2 12 . 1 1 3 3 ASP H H 1 8.60 0.02 . . . . . . 3 ASP H . 15522 2 13 . 1 1 3 3 ASP HA H 1 4.61 0.02 . 1 . . . . 3 ASP HA . 15522 2 14 . 1 1 3 3 ASP HB2 H 1 2.95 0.02 . 1 . . . . 3 ASP HB2 . 15522 2 15 . 1 1 3 3 ASP HB3 H 1 2.84 0.02 . 1 . . . . 3 ASP HB3 . 15522 2 16 . 1 1 4 4 LYS H H 1 8.37 0.02 . 1 . . . . 4 LYS H . 15522 2 17 . 1 1 4 4 LYS HA H 1 4.14 0.02 . 1 . . . . 4 LYS HA . 15522 2 18 . 1 1 4 4 LYS HB2 H 1 1.91 0.02 . 2 . . . . 4 LYS HB2 . 15522 2 19 . 1 1 4 4 LYS HB3 H 1 1.91 0.02 . 2 . . . . 4 LYS HB3 . 15522 2 20 . 1 1 4 4 LYS HD2 H 1 1.72 0.02 . 2 . . . . 4 LYS HD2 . 15522 2 21 . 1 1 4 4 LYS HD3 H 1 1.72 0.02 . 2 . . . . 4 LYS HD3 . 15522 2 22 . 1 1 4 4 LYS HE2 H 1 2.96 0.02 . 2 . . . . 4 LYS HE2 . 15522 2 23 . 1 1 4 4 LYS HE3 H 1 2.96 0.02 . 2 . . . . 4 LYS HE3 . 15522 2 24 . 1 1 4 4 LYS HG2 H 1 1.53 0.02 . 1 . . . . 4 LYS HG2 . 15522 2 25 . 1 1 4 4 LYS HG3 H 1 1.47 0.02 . 1 . . . . 4 LYS HG3 . 15522 2 26 . 1 1 5 5 ALA H H 1 7.99 0.02 . 1 . . . . 5 ALA H . 15522 2 27 . 1 1 5 5 ALA HA H 1 4.11 0.02 . 1 . . . . 5 ALA HA . 15522 2 28 . 1 1 5 5 ALA HB1 H 1 1.48 0.02 . 1 . . . . 5 ALA HB . 15522 2 29 . 1 1 5 5 ALA HB2 H 1 1.48 0.02 . 1 . . . . 5 ALA HB . 15522 2 30 . 1 1 5 5 ALA HB3 H 1 1.48 0.02 . 1 . . . . 5 ALA HB . 15522 2 31 . 1 1 6 6 LEU H H 1 7.75 0.02 . 1 . . . . 6 LEU H . 15522 2 32 . 1 1 6 6 LEU HA H 1 4.18 0.02 . 1 . . . . 6 LEU HA . 15522 2 33 . 1 1 6 6 LEU HB2 H 1 1.71 0.02 . 2 . . . . 6 LEU HB2 . 15522 2 34 . 1 1 6 6 LEU HB3 H 1 1.71 0.02 . 2 . . . . 6 LEU HB3 . 15522 2 35 . 1 1 6 6 LEU HD11 H 1 1.00 0.02 . 1 . . . . 6 LEU HD1 . 15522 2 36 . 1 1 6 6 LEU HD12 H 1 1.00 0.02 . 1 . . . . 6 LEU HD1 . 15522 2 37 . 1 1 6 6 LEU HD13 H 1 1.00 0.02 . 1 . . . . 6 LEU HD1 . 15522 2 38 . 1 1 6 6 LEU HD21 H 1 0.94 0.02 . 1 . . . . 6 LEU HD2 . 15522 2 39 . 1 1 6 6 LEU HD22 H 1 0.94 0.02 . 1 . . . . 6 LEU HD2 . 15522 2 40 . 1 1 6 6 LEU HD23 H 1 0.94 0.02 . 1 . . . . 6 LEU HD2 . 15522 2 41 . 1 1 6 6 LEU HG H 1 1.56 0.02 . 1 . . . . 6 LEU HG . 15522 2 42 . 1 1 7 7 ALA H H 1 7.81 0.02 . 1 . . . . 7 ALA H . 15522 2 43 . 1 1 7 7 ALA HA H 1 4.19 0.02 . 1 . . . . 7 ALA HA . 15522 2 44 . 1 1 7 7 ALA HB1 H 1 1.56 0.02 . 1 . . . . 7 ALA HB . 15522 2 45 . 1 1 7 7 ALA HB2 H 1 1.56 0.02 . 1 . . . . 7 ALA HB . 15522 2 46 . 1 1 7 7 ALA HB3 H 1 1.56 0.02 . 1 . . . . 7 ALA HB . 15522 2 47 . 1 1 8 8 VAL H H 1 8.15 0.02 . 1 . . . . 8 VAL H . 15522 2 48 . 1 1 8 8 VAL HA H 1 3.76 0.02 . 1 . . . . 8 VAL HA . 15522 2 49 . 1 1 8 8 VAL HB H 1 2.25 0.02 . 1 . . . . 8 VAL HB . 15522 2 50 . 1 1 8 8 VAL HG11 H 1 1.08 0.02 . 1 . . . . 8 VAL HG1 . 15522 2 51 . 1 1 8 8 VAL HG12 H 1 1.08 0.02 . 1 . . . . 8 VAL HG1 . 15522 2 52 . 1 1 8 8 VAL HG13 H 1 1.08 0.02 . 1 . . . . 8 VAL HG1 . 15522 2 53 . 1 1 8 8 VAL HG21 H 1 1.02 0.02 . 1 . . . . 8 VAL HG2 . 15522 2 54 . 1 1 8 8 VAL HG22 H 1 1.02 0.02 . 1 . . . . 8 VAL HG2 . 15522 2 55 . 1 1 8 8 VAL HG23 H 1 1.02 0.02 . 1 . . . . 8 VAL HG2 . 15522 2 56 . 1 1 9 9 GLU H H 1 8.39 0.02 . 1 . . . . 9 GLU H . 15522 2 57 . 1 1 9 9 GLU HA H 1 4.01 0.02 . 1 . . . . 9 GLU HA . 15522 2 58 . 1 1 9 9 GLU HB2 H 1 2.32 0.02 . 1 . . . . 9 GLU HB2 . 15522 2 59 . 1 1 9 9 GLU HB3 H 1 2.25 0.02 . 1 . . . . 9 GLU HB3 . 15522 2 60 . 1 1 9 9 GLU HG2 H 1 2.67 0.02 . 1 . . . . 9 GLU HG2 . 15522 2 61 . 1 1 9 9 GLU HG3 H 1 2.46 0.02 . 1 . . . . 9 GLU HG3 . 15522 2 62 . 1 1 10 10 GLN H H 1 8.56 0.02 . 1 . . . . 10 GLN H . 15522 2 63 . 1 1 10 10 GLN HA H 1 4.01 0.02 . 1 . . . . 10 GLN HA . 15522 2 64 . 1 1 10 10 GLN HB2 H 1 2.32 0.02 . 1 . . . . 10 GLN HB2 . 15522 2 65 . 1 1 10 10 GLN HB3 H 1 2.14 0.02 . 1 . . . . 10 GLN HB3 . 15522 2 66 . 1 1 10 10 GLN HE21 H 1 7.31 0.02 . 1 . . . . 10 GLN HE21 . 15522 2 67 . 1 1 10 10 GLN HE22 H 1 6.78 0.02 . 1 . . . . 10 GLN HE22 . 15522 2 68 . 1 1 10 10 GLN HG2 H 1 2.62 0.02 . 1 . . . . 10 GLN HG2 . 15522 2 69 . 1 1 10 10 GLN HG3 H 1 2.41 0.02 . 1 . . . . 10 GLN HG3 . 15522 2 70 . 1 1 11 11 PHE H H 1 8.22 0.02 . 1 . . . . 11 PHE H . 15522 2 71 . 1 1 11 11 PHE HA H 1 4.25 0.02 . 1 . . . . 11 PHE HA . 15522 2 72 . 1 1 11 11 PHE HB2 H 1 3.43 0.02 . 1 . . . . 11 PHE HB2 . 15522 2 73 . 1 1 11 11 PHE HB3 H 1 3.31 0.02 . 1 . . . . 11 PHE HB3 . 15522 2 74 . 1 1 11 11 PHE HD1 H 1 7.23 0.02 . 3 . . . . 11 PHE HD1 . 15522 2 75 . 1 1 11 11 PHE HD2 H 1 7.23 0.02 . 3 . . . . 11 PHE HD2 . 15522 2 76 . 1 1 11 11 PHE HE1 H 1 7.18 0.02 . 3 . . . . 11 PHE HE1 . 15522 2 77 . 1 1 11 11 PHE HE2 H 1 7.18 0.02 . 3 . . . . 11 PHE HE2 . 15522 2 78 . 1 1 12 12 ILE H H 1 8.92 0.02 . 1 . . . . 12 ILE H . 15522 2 79 . 1 1 12 12 ILE HA H 1 3.68 0.02 . 1 . . . . 12 ILE HA . 15522 2 80 . 1 1 12 12 ILE HB H 1 2.00 0.02 . 1 . . . . 12 ILE HB . 15522 2 81 . 1 1 12 12 ILE HD11 H 1 0.90 0.02 . 1 . . . . 12 ILE HD1 . 15522 2 82 . 1 1 12 12 ILE HD12 H 1 0.90 0.02 . 1 . . . . 12 ILE HD1 . 15522 2 83 . 1 1 12 12 ILE HD13 H 1 0.90 0.02 . 1 . . . . 12 ILE HD1 . 15522 2 84 . 1 1 12 12 ILE HG12 H 1 1.93 0.02 . 1 . . . . 12 ILE HG12 . 15522 2 85 . 1 1 12 12 ILE HG13 H 1 1.36 0.02 . 1 . . . . 12 ILE HG13 . 15522 2 86 . 1 1 12 12 ILE HG21 H 1 1.01 0.02 . 1 . . . . 12 ILE HG2 . 15522 2 87 . 1 1 12 12 ILE HG22 H 1 1.01 0.02 . 1 . . . . 12 ILE HG2 . 15522 2 88 . 1 1 12 12 ILE HG23 H 1 1.01 0.02 . 1 . . . . 12 ILE HG2 . 15522 2 89 . 1 1 13 13 SER H H 1 8.22 0.02 . 1 . . . . 13 SER H . 15522 2 90 . 1 1 13 13 SER HA H 1 4.26 0.02 . 1 . . . . 13 SER HA . 15522 2 91 . 1 1 13 13 SER HB2 H 1 4.05 0.02 . 2 . . . . 13 SER HB2 . 15522 2 92 . 1 1 13 13 SER HB3 H 1 4.05 0.02 . 2 . . . . 13 SER HB3 . 15522 2 93 . 1 1 14 14 ARG H H 1 7.83 0.02 . 1 . . . . 14 ARG H . 15522 2 94 . 1 1 14 14 ARG HA H 1 4.09 0.02 . 1 . . . . 14 ARG HA . 15522 2 95 . 1 1 14 14 ARG HB2 H 1 1.73 0.02 . 1 . . . . 14 ARG HB2 . 15522 2 96 . 1 1 14 14 ARG HB3 H 1 1.36 0.02 . 1 . . . . 14 ARG HB3 . 15522 2 97 . 1 1 14 14 ARG HD2 H 1 3.05 0.02 . 2 . . . . 14 ARG HD2 . 15522 2 98 . 1 1 14 14 ARG HD3 H 1 3.05 0.02 . 2 . . . . 14 ARG HD3 . 15522 2 99 . 1 1 14 14 ARG HE H 1 7.13 0.02 . 1 . . . . 14 ARG HE . 15522 2 100 . 1 1 14 14 ARG HG2 H 1 1.62 0.02 . 1 . . . . 14 ARG HG2 . 15522 2 101 . 1 1 14 14 ARG HG3 H 1 1.47 0.02 . 1 . . . . 14 ARG HG3 . 15522 2 102 . 1 1 15 15 PHE H H 1 8.37 0.02 . 1 . . . . 15 PHE H . 15522 2 103 . 1 1 15 15 PHE HA H 1 4.28 0.02 . 1 . . . . 15 PHE HA . 15522 2 104 . 1 1 15 15 PHE HB2 H 1 3.10 0.02 . 1 . . . . 15 PHE HB2 . 15522 2 105 . 1 1 15 15 PHE HB3 H 1 2.73 0.02 . 1 . . . . 15 PHE HB3 . 15522 2 106 . 1 1 15 15 PHE HD1 H 1 7.13 0.02 . 3 . . . . 15 PHE HD1 . 15522 2 107 . 1 1 15 15 PHE HD2 H 1 7.13 0.02 . 3 . . . . 15 PHE HD2 . 15522 2 108 . 1 1 15 15 PHE HE1 H 1 7.23 0.02 . 3 . . . . 15 PHE HE1 . 15522 2 109 . 1 1 15 15 PHE HE2 H 1 7.23 0.02 . 3 . . . . 15 PHE HE2 . 15522 2 110 . 1 1 16 16 ASN H H 1 8.37 0.02 . 1 . . . . 16 ASN H . 15522 2 111 . 1 1 16 16 ASN HA H 1 4.68 0.02 . 1 . . . . 16 ASN HA . 15522 2 112 . 1 1 16 16 ASN HB2 H 1 2.94 0.02 . 2 . . . . 16 ASN HB2 . 15522 2 113 . 1 1 16 16 ASN HB3 H 1 2.85 0.02 . 2 . . . . 16 ASN HB3 . 15522 2 114 . 1 1 16 16 ASN HD21 H 1 7.58 0.02 . 1 . . . . 16 ASN HD21 . 15522 2 115 . 1 1 16 16 ASN HD22 H 1 6.73 0.02 . 1 . . . . 16 ASN HD22 . 15522 2 116 . 1 1 17 17 SER H H 1 8.05 0.02 . 1 . . . . 17 SER H . 15522 2 117 . 1 1 17 17 SER HA H 1 4.38 0.02 . 1 . . . . 17 SER HA . 15522 2 118 . 1 1 17 17 SER HB2 H 1 3.98 0.02 . 2 . . . . 17 SER HB2 . 15522 2 119 . 1 1 17 17 SER HB3 H 1 3.98 0.02 . 2 . . . . 17 SER HB3 . 15522 2 120 . 1 1 18 18 GLY H H 1 8.12 0.02 . 1 . . . . 18 GLY H . 15522 2 121 . 1 1 18 18 GLY HA2 H 1 3.90 0.02 . 2 . . . . 18 GLY HA2 . 15522 2 122 . 1 1 18 18 GLY HA3 H 1 3.90 0.02 . 2 . . . . 18 GLY HA3 . 15522 2 123 . 1 1 19 19 TYR H H 1 7.86 0.02 . 1 . . . . 19 TYR H . 15522 2 124 . 1 1 19 19 TYR HA H 1 4.50 0.02 . 1 . . . . 19 TYR HA . 15522 2 125 . 1 1 19 19 TYR HB2 H 1 3.07 0.02 . 1 . . . . 19 TYR HB2 . 15522 2 126 . 1 1 19 19 TYR HB3 H 1 2.90 0.02 . 1 . . . . 19 TYR HB3 . 15522 2 127 . 1 1 19 19 TYR HD1 H 1 7.10 0.02 . 3 . . . . 19 TYR HD1 . 15522 2 128 . 1 1 19 19 TYR HD2 H 1 7.10 0.02 . 3 . . . . 19 TYR HD2 . 15522 2 129 . 1 1 19 19 TYR HE1 H 1 6.83 0.02 . 3 . . . . 19 TYR HE1 . 15522 2 130 . 1 1 19 19 TYR HE2 H 1 6.83 0.02 . 3 . . . . 19 TYR HE2 . 15522 2 131 . 1 1 20 20 ILE H H 1 7.79 0.02 . 1 . . . . 20 ILE H . 15522 2 132 . 1 1 20 20 ILE HA H 1 4.13 0.02 . 1 . . . . 20 ILE HA . 15522 2 133 . 1 1 20 20 ILE HB H 1 1.85 0.02 . 1 . . . . 20 ILE HB . 15522 2 134 . 1 1 20 20 ILE HD11 H 1 0.87 0.02 . 1 . . . . 20 ILE HD1 . 15522 2 135 . 1 1 20 20 ILE HD12 H 1 0.87 0.02 . 1 . . . . 20 ILE HD1 . 15522 2 136 . 1 1 20 20 ILE HD13 H 1 0.87 0.02 . 1 . . . . 20 ILE HD1 . 15522 2 137 . 1 1 20 20 ILE HG12 H 1 1.46 0.02 . 1 . . . . 20 ILE HG12 . 15522 2 138 . 1 1 20 20 ILE HG13 H 1 1.14 0.02 . 1 . . . . 20 ILE HG13 . 15522 2 139 . 1 1 20 20 ILE HG21 H 1 0.94 0.02 . 1 . . . . 20 ILE HG2 . 15522 2 140 . 1 1 20 20 ILE HG22 H 1 0.94 0.02 . 1 . . . . 20 ILE HG2 . 15522 2 141 . 1 1 20 20 ILE HG23 H 1 0.94 0.02 . 1 . . . . 20 ILE HG2 . 15522 2 142 . 1 1 21 21 LYS H H 1 8.16 0.02 . 1 . . . . 21 LYS H . 15522 2 143 . 1 1 21 21 LYS HA H 1 4.35 0.02 . 1 . . . . 21 LYS HA . 15522 2 144 . 1 1 21 21 LYS HB2 H 1 1.92 0.02 . 1 . . . . 21 LYS HB2 . 15522 2 145 . 1 1 21 21 LYS HB3 H 1 1.80 0.02 . 1 . . . . 21 LYS HB3 . 15522 2 146 . 1 1 21 21 LYS HD2 H 1 1.70 0.02 . 2 . . . . 21 LYS HD2 . 15522 2 147 . 1 1 21 21 LYS HD3 H 1 1.70 0.02 . 2 . . . . 21 LYS HD3 . 15522 2 148 . 1 1 21 21 LYS HE2 H 1 3.00 0.02 . 2 . . . . 21 LYS HE2 . 15522 2 149 . 1 1 21 21 LYS HE3 H 1 3.00 0.02 . 2 . . . . 21 LYS HE3 . 15522 2 150 . 1 1 21 21 LYS HG2 H 1 1.45 0.02 . 2 . . . . 21 LYS HG2 . 15522 2 151 . 1 1 21 21 LYS HG3 H 1 1.45 0.02 . 2 . . . . 21 LYS HG3 . 15522 2 stop_ save_