################################### # 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30878 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $chem_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' . . . 30878 1 2 '2D 1H-1H TOCSY' . . . 30878 1 3 '2D 1H-1H COSY' . . . 30878 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 VAL H H 1 8.043 0.003 . . . . . . A 2 VAL H . 30878 1 2 . 1 . 1 2 2 VAL HA H 1 4.301 0.008 . . . . . . A 2 VAL HA . 30878 1 3 . 1 . 1 2 2 VAL HG11 H 1 1.554 0.004 . . . . . . A 2 VAL HG11 . 30878 1 4 . 1 . 1 2 2 VAL HG12 H 1 1.554 0.004 . . . . . . A 2 VAL HG12 . 30878 1 5 . 1 . 1 2 2 VAL HG13 H 1 1.554 0.004 . . . . . . A 2 VAL HG13 . 30878 1 6 . 1 . 1 2 2 VAL HG21 H 1 1.660 0.001 . . . . . . A 2 VAL HG21 . 30878 1 7 . 1 . 1 2 2 VAL HG22 H 1 1.660 0.001 . . . . . . A 2 VAL HG22 . 30878 1 8 . 1 . 1 2 2 VAL HG23 H 1 1.660 0.001 . . . . . . A 2 VAL HG23 . 30878 1 9 . 1 . 1 3 3 HIS H H 1 8.037 0.002 . . . . . . A 3 HIS H . 30878 1 10 . 1 . 1 3 3 HIS HA H 1 3.717 0.000 . . . . . . A 3 HIS HA . 30878 1 11 . 1 . 1 3 3 HIS HB2 H 1 2.220 0.002 . . . . . . A 3 HIS HB2 . 30878 1 12 . 1 . 1 3 3 HIS HB3 H 1 2.320 0.002 . . . . . . A 3 HIS HB3 . 30878 1 13 . 1 . 1 3 3 HIS HD2 H 1 6.478 0.000 . . . . . . A 3 HIS HD2 . 30878 1 14 . 1 . 1 3 3 HIS HE1 H 1 7.704 0.001 . . . . . . A 3 HIS HE1 . 30878 1 15 . 1 . 1 4 4 LYS H H 1 7.457 0.003 . . . . . . A 4 LYS H . 30878 1 16 . 1 . 1 4 4 LYS HB2 H 1 1.806 0.000 . . . . . . A 4 LYS HB2 . 30878 1 17 . 1 . 1 4 4 LYS HB3 H 1 1.806 0.000 . . . . . . A 4 LYS HB3 . 30878 1 18 . 1 . 1 4 4 LYS HG2 H 1 1.528 0.000 . . . . . . A 4 LYS HG2 . 30878 1 19 . 1 . 1 4 4 LYS HG3 H 1 1.528 0.000 . . . . . . A 4 LYS HG3 . 30878 1 20 . 1 . 1 4 4 LYS HD2 H 1 1.671 0.000 . . . . . . A 4 LYS HD2 . 30878 1 21 . 1 . 1 4 4 LYS HD3 H 1 1.671 0.000 . . . . . . A 4 LYS HD3 . 30878 1 22 . 1 . 1 4 4 LYS HE2 H 1 2.945 0.003 . . . . . . A 4 LYS HE2 . 30878 1 23 . 1 . 1 4 4 LYS HE3 H 1 2.945 0.003 . . . . . . A 4 LYS HE3 . 30878 1 24 . 1 . 1 5 5 MET H H 1 8.156 0.001 . . . . . . A 5 MET H . 30878 1 25 . 1 . 1 5 5 MET HA H 1 4.230 0.000 . . . . . . A 5 MET HA . 30878 1 26 . 1 . 1 5 5 MET HB2 H 1 1.913 0.000 . . . . . . A 5 MET HB2 . 30878 1 27 . 1 . 1 5 5 MET HB3 H 1 1.994 0.000 . . . . . . A 5 MET HB3 . 30878 1 28 . 1 . 1 5 5 MET HG2 H 1 2.246 0.000 . . . . . . A 5 MET HG2 . 30878 1 29 . 1 . 1 5 5 MET HG3 H 1 2.246 0.000 . . . . . . A 5 MET HG3 . 30878 1 30 . 1 . 1 6 6 ALA H H 1 8.394 0.001 . . . . . . A 6 ALA H . 30878 1 31 . 1 . 1 6 6 ALA HA H 1 4.070 0.000 . . . . . . A 6 ALA HA . 30878 1 32 . 1 . 1 6 6 ALA HB1 H 1 0.836 0.000 . . . . . . A 6 ALA HB1 . 30878 1 33 . 1 . 1 6 6 ALA HB2 H 1 0.836 0.000 . . . . . . A 6 ALA HB2 . 30878 1 34 . 1 . 1 6 6 ALA HB3 H 1 0.836 0.000 . . . . . . A 6 ALA HB3 . 30878 1 35 . 1 . 1 7 7 LYS H H 1 8.399 0.000 . . . . . . A 7 LYS H . 30878 1 36 . 1 . 1 7 7 LYS HA H 1 4.246 0.000 . . . . . . A 7 LYS HA . 30878 1 37 . 1 . 1 7 7 LYS HB2 H 1 1.723 0.000 . . . . . . A 7 LYS HB2 . 30878 1 38 . 1 . 1 7 7 LYS HB3 H 1 1.723 0.000 . . . . . . A 7 LYS HB3 . 30878 1 39 . 1 . 1 7 7 LYS HG2 H 1 1.333 0.000 . . . . . . A 7 LYS HG2 . 30878 1 40 . 1 . 1 7 7 LYS HG3 H 1 1.333 0.000 . . . . . . A 7 LYS HG3 . 30878 1 41 . 1 . 1 7 7 LYS HD2 H 1 1.642 0.000 . . . . . . A 7 LYS HD2 . 30878 1 42 . 1 . 1 7 7 LYS HD3 H 1 1.642 0.000 . . . . . . A 7 LYS HD3 . 30878 1 43 . 1 . 1 7 7 LYS HE2 H 1 2.937 0.002 . . . . . . A 7 LYS HE2 . 30878 1 44 . 1 . 1 7 7 LYS HE3 H 1 2.937 0.002 . . . . . . A 7 LYS HE3 . 30878 1 45 . 1 . 1 8 8 ASN H H 1 8.616 0.003 . . . . . . A 8 ASN H . 30878 1 46 . 1 . 1 8 8 ASN HA H 1 4.701 0.000 . . . . . . A 8 ASN HA . 30878 1 47 . 1 . 1 8 8 ASN HB2 H 1 3.182 0.000 . . . . . . A 8 ASN HB2 . 30878 1 48 . 1 . 1 8 8 ASN HB3 H 1 3.101 0.000 . . . . . . A 8 ASN HB3 . 30878 1 49 . 1 . 1 9 9 GLU H H 1 8.420 0.000 . . . . . . A 9 GLU H . 30878 1 50 . 1 . 1 9 9 GLU HA H 1 4.394 0.000 . . . . . . A 9 GLU HA . 30878 1 51 . 1 . 1 9 9 GLU HB2 H 1 1.938 0.000 . . . . . . A 9 GLU HB2 . 30878 1 52 . 1 . 1 9 9 GLU HB3 H 1 2.024 0.001 . . . . . . A 9 GLU HB3 . 30878 1 53 . 1 . 1 9 9 GLU HG2 H 1 2.493 0.000 . . . . . . A 9 GLU HG2 . 30878 1 54 . 1 . 1 9 9 GLU HG3 H 1 2.564 0.000 . . . . . . A 9 GLU HG3 . 30878 1 55 . 1 . 1 10 10 PHE H H 1 8.291 0.000 . . . . . . A 10 PHE H . 30878 1 56 . 1 . 1 10 10 PHE HA H 1 4.614 0.000 . . . . . . A 10 PHE HA . 30878 1 57 . 1 . 1 10 10 PHE HB2 H 1 2.717 0.000 . . . . . . A 10 PHE HB2 . 30878 1 58 . 1 . 1 10 10 PHE HB3 H 1 2.781 0.000 . . . . . . A 10 PHE HB3 . 30878 1 59 . 1 . 1 10 10 PHE HD1 H 1 7.035 0.001 . . . . . . A 10 PHE HD1 . 30878 1 60 . 1 . 1 10 10 PHE HD2 H 1 7.035 0.001 . . . . . . A 10 PHE HD2 . 30878 1 61 . 1 . 1 10 10 PHE HE1 H 1 7.540 0.000 . . . . . . A 10 PHE HE1 . 30878 1 62 . 1 . 1 10 10 PHE HE2 H 1 7.540 0.000 . . . . . . A 10 PHE HE2 . 30878 1 63 . 1 . 1 10 10 PHE HZ H 1 6.916 0.000 . . . . . . A 10 PHE HZ . 30878 1 64 . 1 . 1 11 11 GLN H H 1 8.205 0.000 . . . . . . A 11 GLN H . 30878 1 65 . 1 . 1 11 11 GLN HA H 1 4.098 0.000 . . . . . . A 11 GLN HA . 30878 1 66 . 1 . 1 11 11 GLN HB2 H 1 1.819 0.000 . . . . . . A 11 GLN HB2 . 30878 1 67 . 1 . 1 11 11 GLN HB3 H 1 1.949 0.000 . . . . . . A 11 GLN HB3 . 30878 1 68 . 1 . 1 11 11 GLN HG2 H 1 2.143 0.000 . . . . . . A 11 GLN HG2 . 30878 1 69 . 1 . 1 11 11 GLN HG3 H 1 2.143 0.000 . . . . . . A 11 GLN HG3 . 30878 1 70 . 1 . 1 12 12 CYS H H 1 7.769 0.003 . . . . . . A 12 CYS H . 30878 1 71 . 1 . 1 12 12 CYS HA H 1 5.086 0.002 . . . . . . A 12 CYS HA . 30878 1 72 . 1 . 1 12 12 CYS HB2 H 1 2.666 0.000 . . . . . . A 12 CYS HB2 . 30878 1 73 . 1 . 1 12 12 CYS HB3 H 1 2.826 0.006 . . . . . . A 12 CYS HB3 . 30878 1 74 . 1 . 1 13 13 MET H H 1 8.775 0.000 . . . . . . A 13 MET H . 30878 1 75 . 1 . 1 13 13 MET HA H 1 4.346 0.001 . . . . . . A 13 MET HA . 30878 1 76 . 1 . 1 13 13 MET HB2 H 1 1.943 0.000 . . . . . . A 13 MET HB2 . 30878 1 77 . 1 . 1 13 13 MET HB3 H 1 2.031 0.000 . . . . . . A 13 MET HB3 . 30878 1 78 . 1 . 1 13 13 MET HG2 H 1 2.380 0.000 . . . . . . A 13 MET HG2 . 30878 1 79 . 1 . 1 13 13 MET HG3 H 1 2.380 0.000 . . . . . . A 13 MET HG3 . 30878 1 80 . 1 . 1 14 14 ALA H H 1 8.455 0.003 . . . . . . A 14 ALA H . 30878 1 81 . 1 . 1 14 14 ALA HA H 1 3.946 0.000 . . . . . . A 14 ALA HA . 30878 1 82 . 1 . 1 14 14 ALA HB1 H 1 1.279 0.000 . . . . . . A 14 ALA HB1 . 30878 1 83 . 1 . 1 14 14 ALA HB2 H 1 1.279 0.000 . . . . . . A 14 ALA HB2 . 30878 1 84 . 1 . 1 14 14 ALA HB3 H 1 1.279 0.000 . . . . . . A 14 ALA HB3 . 30878 1 85 . 1 . 1 15 15 ASN H H 1 8.065 0.001 . . . . . . A 15 ASN H . 30878 1 86 . 1 . 1 15 15 ASN HA H 1 4.071 0.000 . . . . . . A 15 ASN HA . 30878 1 87 . 1 . 1 15 15 ASN HB2 H 1 3.151 0.000 . . . . . . A 15 ASN HB2 . 30878 1 88 . 1 . 1 15 15 ASN HB3 H 1 3.383 0.001 . . . . . . A 15 ASN HB3 . 30878 1 89 . 1 . 1 15 15 ASN HD21 H 1 7.534 0.001 . . . . . . A 15 ASN HD21 . 30878 1 90 . 1 . 1 15 15 ASN HD22 H 1 6.868 0.004 . . . . . . A 15 ASN HD22 . 30878 1 91 . 1 . 1 16 16 MET H H 1 8.457 0.004 . . . . . . A 16 MET H . 30878 1 92 . 1 . 1 16 16 MET HA H 1 4.656 0.001 . . . . . . A 16 MET HA . 30878 1 93 . 1 . 1 16 16 MET HB2 H 1 1.944 0.000 . . . . . . A 16 MET HB2 . 30878 1 94 . 1 . 1 16 16 MET HB3 H 1 2.285 0.000 . . . . . . A 16 MET HB3 . 30878 1 95 . 1 . 1 16 16 MET HG2 H 1 2.453 0.002 . . . . . . A 16 MET HG2 . 30878 1 96 . 1 . 1 16 16 MET HG3 H 1 2.556 0.000 . . . . . . A 16 MET HG3 . 30878 1 97 . 1 . 1 17 17 ASP H H 1 8.819 0.000 . . . . . . A 17 ASP H . 30878 1 98 . 1 . 1 17 17 ASP HA H 1 4.845 0.002 . . . . . . A 17 ASP HA . 30878 1 99 . 1 . 1 17 17 ASP HB2 H 1 2.481 0.000 . . . . . . A 17 ASP HB2 . 30878 1 100 . 1 . 1 17 17 ASP HB3 H 1 2.995 0.000 . . . . . . A 17 ASP HB3 . 30878 1 101 . 1 . 1 18 18 MET H H 1 7.771 0.002 . . . . . . A 18 MET H . 30878 1 102 . 1 . 1 18 18 MET HA H 1 4.134 0.000 . . . . . . A 18 MET HA . 30878 1 103 . 1 . 1 18 18 MET HB2 H 1 2.058 0.000 . . . . . . A 18 MET HB2 . 30878 1 104 . 1 . 1 18 18 MET HB3 H 1 2.660 0.001 . . . . . . A 18 MET HB3 . 30878 1 105 . 1 . 1 18 18 MET HG2 H 1 2.763 0.001 . . . . . . A 18 MET HG2 . 30878 1 106 . 1 . 1 18 18 MET HG3 H 1 2.763 0.001 . . . . . . A 18 MET HG3 . 30878 1 107 . 1 . 1 18 18 MET HE1 H 1 2.216 0.000 . . . . . . A 18 MET HE1 . 30878 1 108 . 1 . 1 18 18 MET HE2 H 1 2.216 0.000 . . . . . . A 18 MET HE2 . 30878 1 109 . 1 . 1 18 18 MET HE3 H 1 2.216 0.000 . . . . . . A 18 MET HE3 . 30878 1 110 . 1 . 1 19 19 LEU H H 1 9.027 0.003 . . . . . . A 19 LEU H . 30878 1 111 . 1 . 1 19 19 LEU HA H 1 4.577 0.000 . . . . . . A 19 LEU HA . 30878 1 112 . 1 . 1 19 19 LEU HB2 H 1 1.746 0.000 . . . . . . A 19 LEU HB2 . 30878 1 113 . 1 . 1 19 19 LEU HB3 H 1 1.746 0.000 . . . . . . A 19 LEU HB3 . 30878 1 114 . 1 . 1 19 19 LEU HG H 1 1.596 0.015 . . . . . . A 19 LEU HG . 30878 1 115 . 1 . 1 19 19 LEU HD11 H 1 0.824 0.004 . . . . . . A 19 LEU HD11 . 30878 1 116 . 1 . 1 19 19 LEU HD12 H 1 0.824 0.004 . . . . . . A 19 LEU HD12 . 30878 1 117 . 1 . 1 19 19 LEU HD13 H 1 0.824 0.004 . . . . . . A 19 LEU HD13 . 30878 1 118 . 1 . 1 19 19 LEU HD21 H 1 1.515 0.000 . . . . . . A 19 LEU HD21 . 30878 1 119 . 1 . 1 19 19 LEU HD22 H 1 1.515 0.000 . . . . . . A 19 LEU HD22 . 30878 1 120 . 1 . 1 19 19 LEU HD23 H 1 1.515 0.000 . . . . . . A 19 LEU HD23 . 30878 1 121 . 1 . 1 20 20 GLY H H 1 7.319 0.001 . . . . . . A 20 GLY H . 30878 1 122 . 1 . 1 20 20 GLY HA2 H 1 3.630 0.001 . . . . . . A 20 GLY HA2 . 30878 1 123 . 1 . 1 20 20 GLY HA3 H 1 4.033 0.001 . . . . . . A 20 GLY HA3 . 30878 1 124 . 1 . 1 21 21 ASN H H 1 8.301 0.003 . . . . . . A 21 ASN H . 30878 1 125 . 1 . 1 21 21 ASN HA H 1 4.613 0.000 . . . . . . A 21 ASN HA . 30878 1 126 . 1 . 1 21 21 ASN HB2 H 1 2.914 0.000 . . . . . . A 21 ASN HB2 . 30878 1 127 . 1 . 1 21 21 ASN HB3 H 1 3.120 0.000 . . . . . . A 21 ASN HB3 . 30878 1 128 . 1 . 1 21 21 ASN HD21 H 1 7.707 0.021 . . . . . . A 21 ASN HD21 . 30878 1 129 . 1 . 1 21 21 ASN HD22 H 1 7.035 0.003 . . . . . . A 21 ASN HD22 . 30878 1 130 . 1 . 1 22 22 CYS H H 1 8.169 0.001 . . . . . . A 22 CYS H . 30878 1 131 . 1 . 1 22 22 CYS HA H 1 4.100 0.000 . . . . . . A 22 CYS HA . 30878 1 132 . 1 . 1 22 22 CYS HB2 H 1 2.646 0.002 . . . . . . A 22 CYS HB2 . 30878 1 133 . 1 . 1 22 22 CYS HB3 H 1 2.956 0.007 . . . . . . A 22 CYS HB3 . 30878 1 134 . 1 . 1 23 23 GLU H H 1 9.074 0.001 . . . . . . A 23 GLU H . 30878 1 135 . 1 . 1 23 23 GLU HA H 1 3.800 0.001 . . . . . . A 23 GLU HA . 30878 1 136 . 1 . 1 23 23 GLU HB2 H 1 1.734 0.000 . . . . . . A 23 GLU HB2 . 30878 1 137 . 1 . 1 23 23 GLU HB3 H 1 2.135 0.000 . . . . . . A 23 GLU HB3 . 30878 1 138 . 1 . 1 23 23 GLU HG2 H 1 2.424 0.000 . . . . . . A 23 GLU HG2 . 30878 1 139 . 1 . 1 23 23 GLU HG3 H 1 2.424 0.000 . . . . . . A 23 GLU HG3 . 30878 1 140 . 1 . 1 24 24 LYS H H 1 8.296 0.002 . . . . . . A 24 LYS H . 30878 1 141 . 1 . 1 24 24 LYS HA H 1 4.162 0.000 . . . . . . A 24 LYS HA . 30878 1 142 . 1 . 1 24 24 LYS HB2 H 1 1.721 0.002 . . . . . . A 24 LYS HB2 . 30878 1 143 . 1 . 1 24 24 LYS HB3 H 1 1.721 0.002 . . . . . . A 24 LYS HB3 . 30878 1 144 . 1 . 1 24 24 LYS HG2 H 1 1.317 0.001 . . . . . . A 24 LYS HG2 . 30878 1 145 . 1 . 1 24 24 LYS HG3 H 1 1.317 0.001 . . . . . . A 24 LYS HG3 . 30878 1 146 . 1 . 1 24 24 LYS HD2 H 1 1.655 0.000 . . . . . . A 24 LYS HD2 . 30878 1 147 . 1 . 1 24 24 LYS HD3 H 1 1.655 0.000 . . . . . . A 24 LYS HD3 . 30878 1 148 . 1 . 1 24 24 LYS HE2 H 1 2.937 0.003 . . . . . . A 24 LYS HE2 . 30878 1 149 . 1 . 1 24 24 LYS HE3 H 1 2.937 0.003 . . . . . . A 24 LYS HE3 . 30878 1 150 . 1 . 1 25 25 HIS H H 1 7.765 0.003 . . . . . . A 25 HIS H . 30878 1 151 . 1 . 1 25 25 HIS HA H 1 4.281 0.000 . . . . . . A 25 HIS HA . 30878 1 152 . 1 . 1 25 25 HIS HB2 H 1 3.078 0.001 . . . . . . A 25 HIS HB2 . 30878 1 153 . 1 . 1 25 25 HIS HB3 H 1 3.078 0.001 . . . . . . A 25 HIS HB3 . 30878 1 154 . 1 . 1 25 25 HIS HD2 H 1 6.630 0.000 . . . . . . A 25 HIS HD2 . 30878 1 155 . 1 . 1 26 26 CYS H H 1 8.277 0.001 . . . . . . A 26 CYS H . 30878 1 156 . 1 . 1 26 26 CYS HA H 1 4.034 0.001 . . . . . . A 26 CYS HA . 30878 1 157 . 1 . 1 26 26 CYS HB2 H 1 2.324 0.005 . . . . . . A 26 CYS HB2 . 30878 1 158 . 1 . 1 26 26 CYS HB3 H 1 2.181 0.000 . . . . . . A 26 CYS HB3 . 30878 1 159 . 1 . 1 27 27 GLN H H 1 8.630 0.002 . . . . . . A 27 GLN H . 30878 1 160 . 1 . 1 27 27 GLN HA H 1 4.180 0.000 . . . . . . A 27 GLN HA . 30878 1 161 . 1 . 1 27 27 GLN HB2 H 1 2.082 0.001 . . . . . . A 27 GLN HB2 . 30878 1 162 . 1 . 1 27 27 GLN HB3 H 1 2.082 0.001 . . . . . . A 27 GLN HB3 . 30878 1 163 . 1 . 1 27 27 GLN HG2 H 1 2.347 0.001 . . . . . . A 27 GLN HG2 . 30878 1 164 . 1 . 1 27 27 GLN HG3 H 1 2.445 0.003 . . . . . . A 27 GLN HG3 . 30878 1 165 . 1 . 1 27 27 GLN HE21 H 1 6.576 0.002 . . . . . . A 27 GLN HE21 . 30878 1 166 . 1 . 1 27 27 GLN HE22 H 1 7.327 0.001 . . . . . . A 27 GLN HE22 . 30878 1 167 . 1 . 1 28 28 THR H H 1 7.466 0.002 . . . . . . A 28 THR H . 30878 1 168 . 1 . 1 28 28 THR HA H 1 4.193 0.000 . . . . . . A 28 THR HA . 30878 1 169 . 1 . 1 28 28 THR HB H 1 4.093 0.000 . . . . . . A 28 THR HB . 30878 1 170 . 1 . 1 28 28 THR HG21 H 1 1.323 0.000 . . . . . . A 28 THR HG21 . 30878 1 171 . 1 . 1 28 28 THR HG22 H 1 1.323 0.000 . . . . . . A 28 THR HG22 . 30878 1 172 . 1 . 1 28 28 THR HG23 H 1 1.323 0.000 . . . . . . A 28 THR HG23 . 30878 1 173 . 1 . 1 29 29 SER H H 1 7.468 0.000 . . . . . . A 29 SER H . 30878 1 174 . 1 . 1 29 29 SER HA H 1 4.701 0.000 . . . . . . A 29 SER HA . 30878 1 175 . 1 . 1 29 29 SER HB2 H 1 3.833 0.000 . . . . . . A 29 SER HB2 . 30878 1 176 . 1 . 1 29 29 SER HB3 H 1 3.833 0.000 . . . . . . A 29 SER HB3 . 30878 1 177 . 1 . 1 30 30 GLY H H 1 7.864 0.003 . . . . . . A 30 GLY H . 30878 1 178 . 1 . 1 30 30 GLY HA2 H 1 3.749 0.004 . . . . . . A 30 GLY HA2 . 30878 1 179 . 1 . 1 30 30 GLY HA3 H 1 3.958 0.000 . . . . . . A 30 GLY HA3 . 30878 1 180 . 1 . 1 31 31 GLU H H 1 7.382 0.004 . . . . . . A 31 GLU H . 30878 1 181 . 1 . 1 31 31 GLU HA H 1 4.524 0.003 . . . . . . A 31 GLU HA . 30878 1 182 . 1 . 1 31 31 GLU HB2 H 1 1.464 0.000 . . . . . . A 31 GLU HB2 . 30878 1 183 . 1 . 1 31 31 GLU HB3 H 1 1.990 0.001 . . . . . . A 31 GLU HB3 . 30878 1 184 . 1 . 1 31 31 GLU HG2 H 1 2.079 0.000 . . . . . . A 31 GLU HG2 . 30878 1 185 . 1 . 1 31 31 GLU HG3 H 1 2.135 0.001 . . . . . . A 31 GLU HG3 . 30878 1 186 . 1 . 1 32 32 LYS H H 1 8.226 0.000 . . . . . . A 32 LYS H . 30878 1 187 . 1 . 1 32 32 LYS HA H 1 4.345 0.000 . . . . . . A 32 LYS HA . 30878 1 188 . 1 . 1 32 32 LYS HB2 H 1 1.583 0.010 . . . . . . A 32 LYS HB2 . 30878 1 189 . 1 . 1 32 32 LYS HB3 H 1 1.583 0.010 . . . . . . A 32 LYS HB3 . 30878 1 190 . 1 . 1 32 32 LYS HG2 H 1 1.293 0.000 . . . . . . A 32 LYS HG2 . 30878 1 191 . 1 . 1 32 32 LYS HG3 H 1 1.293 0.000 . . . . . . A 32 LYS HG3 . 30878 1 192 . 1 . 1 32 32 LYS HD2 H 1 1.442 0.000 . . . . . . A 32 LYS HD2 . 30878 1 193 . 1 . 1 32 32 LYS HD3 H 1 1.442 0.000 . . . . . . A 32 LYS HD3 . 30878 1 194 . 1 . 1 32 32 LYS HE2 H 1 2.907 0.002 . . . . . . A 32 LYS HE2 . 30878 1 195 . 1 . 1 32 32 LYS HE3 H 1 2.907 0.002 . . . . . . A 32 LYS HE3 . 30878 1 196 . 1 . 1 33 33 GLY H H 1 8.335 0.000 . . . . . . A 33 GLY H . 30878 1 197 . 1 . 1 33 33 GLY HA2 H 1 5.034 0.000 . . . . . . A 33 GLY HA2 . 30878 1 198 . 1 . 1 33 33 GLY HA3 H 1 2.976 0.003 . . . . . . A 33 GLY HA3 . 30878 1 199 . 1 . 1 34 34 TYR H H 1 8.679 0.001 . . . . . . A 34 TYR H . 30878 1 200 . 1 . 1 34 34 TYR HA H 1 4.617 0.000 . . . . . . A 34 TYR HA . 30878 1 201 . 1 . 1 34 34 TYR HB2 H 1 2.819 0.000 . . . . . . A 34 TYR HB2 . 30878 1 202 . 1 . 1 34 34 TYR HB3 H 1 2.819 0.000 . . . . . . A 34 TYR HB3 . 30878 1 203 . 1 . 1 34 34 TYR HD1 H 1 6.965 0.001 . . . . . . A 34 TYR HD1 . 30878 1 204 . 1 . 1 34 34 TYR HD2 H 1 6.965 0.001 . . . . . . A 34 TYR HD2 . 30878 1 205 . 1 . 1 34 34 TYR HE1 H 1 6.494 0.002 . . . . . . A 34 TYR HE1 . 30878 1 206 . 1 . 1 34 34 TYR HE2 H 1 6.494 0.002 . . . . . . A 34 TYR HE2 . 30878 1 207 . 1 . 1 35 35 CYS H H 1 9.042 0.265 . . . . . . A 35 CYS H . 30878 1 208 . 1 . 1 35 35 CYS HA H 1 5.222 0.000 . . . . . . A 35 CYS HA . 30878 1 209 . 1 . 1 35 35 CYS HB2 H 1 2.467 0.000 . . . . . . A 35 CYS HB2 . 30878 1 210 . 1 . 1 35 35 CYS HB3 H 1 2.467 0.000 . . . . . . A 35 CYS HB3 . 30878 1 211 . 1 . 1 36 36 HIS H H 1 9.475 0.002 . . . . . . A 36 HIS H . 30878 1 212 . 1 . 1 36 36 HIS HA H 1 4.831 0.000 . . . . . . A 36 HIS HA . 30878 1 213 . 1 . 1 36 36 HIS HB2 H 1 3.137 0.001 . . . . . . A 36 HIS HB2 . 30878 1 214 . 1 . 1 36 36 HIS HB3 H 1 2.986 0.002 . . . . . . A 36 HIS HB3 . 30878 1 215 . 1 . 1 36 36 HIS HD2 H 1 6.493 0.004 . . . . . . A 36 HIS HD2 . 30878 1 216 . 1 . 1 36 36 HIS HE1 H 1 7.144 0.005 . . . . . . A 36 HIS HE1 . 30878 1 217 . 1 . 1 37 37 GLY H H 1 9.398 0.006 . . . . . . A 37 GLY H . 30878 1 218 . 1 . 1 37 37 GLY HA2 H 1 3.460 0.002 . . . . . . A 37 GLY HA2 . 30878 1 219 . 1 . 1 37 37 GLY HA3 H 1 4.140 0.001 . . . . . . A 37 GLY HA3 . 30878 1 220 . 1 . 1 38 38 THR H H 1 8.352 0.005 . . . . . . A 38 THR H . 30878 1 221 . 1 . 1 38 38 THR HA H 1 4.280 0.000 . . . . . . A 38 THR HA . 30878 1 222 . 1 . 1 38 38 THR HB H 1 4.280 0.000 . . . . . . A 38 THR HB . 30878 1 223 . 1 . 1 38 38 THR HG21 H 1 1.324 0.000 . . . . . . A 38 THR HG21 . 30878 1 224 . 1 . 1 38 38 THR HG22 H 1 1.324 0.000 . . . . . . A 38 THR HG22 . 30878 1 225 . 1 . 1 38 38 THR HG23 H 1 1.324 0.000 . . . . . . A 38 THR HG23 . 30878 1 226 . 1 . 1 39 39 LYS H H 1 7.895 0.000 . . . . . . A 39 LYS H . 30878 1 227 . 1 . 1 39 39 LYS HA H 1 4.521 0.000 . . . . . . A 39 LYS HA . 30878 1 228 . 1 . 1 39 39 LYS HB2 H 1 1.799 0.000 . . . . . . A 39 LYS HB2 . 30878 1 229 . 1 . 1 39 39 LYS HB3 H 1 1.917 0.000 . . . . . . A 39 LYS HB3 . 30878 1 230 . 1 . 1 39 39 LYS HG2 H 1 1.357 0.000 . . . . . . A 39 LYS HG2 . 30878 1 231 . 1 . 1 39 39 LYS HG3 H 1 1.454 0.000 . . . . . . A 39 LYS HG3 . 30878 1 232 . 1 . 1 39 39 LYS HD2 H 1 1.624 0.000 . . . . . . A 39 LYS HD2 . 30878 1 233 . 1 . 1 39 39 LYS HD3 H 1 1.624 0.000 . . . . . . A 39 LYS HD3 . 30878 1 234 . 1 . 1 39 39 LYS HE2 H 1 2.953 0.000 . . . . . . A 39 LYS HE2 . 30878 1 235 . 1 . 1 39 39 LYS HE3 H 1 2.953 0.000 . . . . . . A 39 LYS HE3 . 30878 1 236 . 1 . 1 40 40 CYS H H 1 8.733 0.845 . . . . . . A 40 CYS H . 30878 1 237 . 1 . 1 40 40 CYS HA H 1 4.946 0.003 . . . . . . A 40 CYS HA . 30878 1 238 . 1 . 1 40 40 CYS HB2 H 1 2.972 0.000 . . . . . . A 40 CYS HB2 . 30878 1 239 . 1 . 1 40 40 CYS HB3 H 1 2.718 0.002 . . . . . . A 40 CYS HB3 . 30878 1 240 . 1 . 1 41 41 LYS H H 1 9.155 0.000 . . . . . . A 41 LYS H . 30878 1 241 . 1 . 1 41 41 LYS HA H 1 4.664 0.001 . . . . . . A 41 LYS HA . 30878 1 242 . 1 . 1 41 41 LYS HB2 H 1 1.617 0.002 . . . . . . A 41 LYS HB2 . 30878 1 243 . 1 . 1 41 41 LYS HB3 H 1 1.617 0.002 . . . . . . A 41 LYS HB3 . 30878 1 244 . 1 . 1 41 41 LYS HG2 H 1 1.185 0.000 . . . . . . A 41 LYS HG2 . 30878 1 245 . 1 . 1 41 41 LYS HG3 H 1 1.185 0.000 . . . . . . A 41 LYS HG3 . 30878 1 246 . 1 . 1 41 41 LYS HD2 H 1 1.393 0.003 . . . . . . A 41 LYS HD2 . 30878 1 247 . 1 . 1 41 41 LYS HD3 H 1 1.393 0.003 . . . . . . A 41 LYS HD3 . 30878 1 248 . 1 . 1 41 41 LYS HE2 H 1 2.828 0.000 . . . . . . A 41 LYS HE2 . 30878 1 249 . 1 . 1 41 41 LYS HE3 H 1 2.828 0.000 . . . . . . A 41 LYS HE3 . 30878 1 250 . 1 . 1 42 42 CYS H H 1 8.699 0.000 . . . . . . A 42 CYS H . 30878 1 251 . 1 . 1 42 42 CYS HA H 1 5.627 0.004 . . . . . . A 42 CYS HA . 30878 1 252 . 1 . 1 42 42 CYS HB2 H 1 2.572 0.000 . . . . . . A 42 CYS HB2 . 30878 1 253 . 1 . 1 42 42 CYS HB3 H 1 2.914 0.005 . . . . . . A 42 CYS HB3 . 30878 1 254 . 1 . 1 43 43 GLY H H 1 9.324 0.000 . . . . . . A 43 GLY H . 30878 1 255 . 1 . 1 43 43 GLY HA2 H 1 4.104 0.005 . . . . . . A 43 GLY HA2 . 30878 1 256 . 1 . 1 43 43 GLY HA3 H 1 4.168 0.000 . . . . . . A 43 GLY HA3 . 30878 1 257 . 1 . 1 44 44 THR H H 1 7.763 0.000 . . . . . . A 44 THR H . 30878 1 258 . 1 . 1 44 44 THR HA H 1 4.571 0.001 . . . . . . A 44 THR HA . 30878 1 259 . 1 . 1 44 44 THR HB H 1 4.005 0.002 . . . . . . A 44 THR HB . 30878 1 260 . 1 . 1 44 44 THR HG21 H 1 1.163 0.000 . . . . . . A 44 THR HG21 . 30878 1 261 . 1 . 1 44 44 THR HG22 H 1 1.163 0.000 . . . . . . A 44 THR HG22 . 30878 1 262 . 1 . 1 44 44 THR HG23 H 1 1.163 0.000 . . . . . . A 44 THR HG23 . 30878 1 263 . 1 . 1 45 45 PRO HB2 H 1 1.788 0.000 . . . . . . A 45 PRO HB2 . 30878 1 264 . 1 . 1 45 45 PRO HB3 H 1 1.941 0.006 . . . . . . A 45 PRO HB3 . 30878 1 265 . 1 . 1 45 45 PRO HG2 H 1 1.661 0.000 . . . . . . A 45 PRO HG2 . 30878 1 266 . 1 . 1 45 45 PRO HG3 H 1 1.661 0.000 . . . . . . A 45 PRO HG3 . 30878 1 267 . 1 . 1 45 45 PRO HD2 H 1 3.861 0.000 . . . . . . A 45 PRO HD2 . 30878 1 268 . 1 . 1 45 45 PRO HD3 H 1 3.566 0.000 . . . . . . A 45 PRO HD3 . 30878 1 269 . 1 . 1 46 46 LEU H H 1 7.989 0.000 . . . . . . A 46 LEU H . 30878 1 270 . 1 . 1 46 46 LEU HA H 1 4.080 0.000 . . . . . . A 46 LEU HA . 30878 1 271 . 1 . 1 46 46 LEU HB2 H 1 1.383 0.000 . . . . . . A 46 LEU HB2 . 30878 1 272 . 1 . 1 46 46 LEU HB3 H 1 1.383 0.000 . . . . . . A 46 LEU HB3 . 30878 1 273 . 1 . 1 46 46 LEU HG H 1 1.163 0.005 . . . . . . A 46 LEU HG . 30878 1 274 . 1 . 1 46 46 LEU HD11 H 1 0.701 0.000 . . . . . . A 46 LEU HD11 . 30878 1 275 . 1 . 1 46 46 LEU HD12 H 1 0.701 0.000 . . . . . . A 46 LEU HD12 . 30878 1 276 . 1 . 1 46 46 LEU HD13 H 1 0.701 0.000 . . . . . . A 46 LEU HD13 . 30878 1 277 . 1 . 1 46 46 LEU HD21 H 1 0.778 0.000 . . . . . . A 46 LEU HD21 . 30878 1 278 . 1 . 1 46 46 LEU HD22 H 1 0.778 0.000 . . . . . . A 46 LEU HD22 . 30878 1 279 . 1 . 1 46 46 LEU HD23 H 1 0.778 0.000 . . . . . . A 46 LEU HD23 . 30878 1 280 . 1 . 1 47 47 SER H H 1 7.954 0.001 . . . . . . A 47 SER H . 30878 1 281 . 1 . 1 47 47 SER HA H 1 4.312 0.000 . . . . . . A 47 SER HA . 30878 1 282 . 1 . 1 47 47 SER HB2 H 1 3.702 0.000 . . . . . . A 47 SER HB2 . 30878 1 283 . 1 . 1 47 47 SER HB3 H 1 3.702 0.000 . . . . . . A 47 SER HB3 . 30878 1 284 . 1 . 1 48 48 TYR H H 1 7.639 0.001 . . . . . . A 48 TYR H . 30878 1 285 . 1 . 1 48 48 TYR HA H 1 4.311 0.000 . . . . . . A 48 TYR HA . 30878 1 286 . 1 . 1 48 48 TYR HB2 H 1 2.801 0.000 . . . . . . A 48 TYR HB2 . 30878 1 287 . 1 . 1 48 48 TYR HB3 H 1 2.964 0.000 . . . . . . A 48 TYR HB3 . 30878 1 stop_ save_