################################### # 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_Chemical_Shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Chemical_Shift_list _Assigned_chem_shift_list.Entry_ID 6593 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Chromo_3_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $CD3_chemical_shifts _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 $Chromo_3_domain isotropic 6593 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 ALA N N 15 119.024 0.0 . 1 . . . . 1 ALA N . 6593 1 2 . 1 1 2 2 VAL H H 1 8.559 0.0 . 1 . . . . 2 VAL H . 6593 1 3 . 1 1 2 2 VAL HA H 1 4.392 0.0 . 1 . . . . 2 VAL HA . 6593 1 4 . 1 1 2 2 VAL HB H 1 2.047 0.0 . 1 . . . . 2 VAL HB . 6593 1 5 . 1 1 2 2 VAL N N 15 113.743 0.0 . 1 . . . . 2 VAL N . 6593 1 6 . 1 1 3 3 ALA H H 1 8.952 0.0 . 1 . . . . 3 ALA H . 6593 1 7 . 1 1 3 3 ALA HA H 1 3.724 0.0 . 1 . . . . 3 ALA HA . 6593 1 8 . 1 1 3 3 ALA HB1 H 1 0.752 0.0 . 1 . . . . 3 ALA HB . 6593 1 9 . 1 1 3 3 ALA HB2 H 1 0.752 0.0 . 1 . . . . 3 ALA HB . 6593 1 10 . 1 1 3 3 ALA HB3 H 1 0.752 0.0 . 1 . . . . 3 ALA HB . 6593 1 11 . 1 1 3 3 ALA N N 15 124.539 0.0 . 1 . . . . 3 ALA N . 6593 1 12 . 1 1 4 4 GLU H H 1 9.357 0.0 . 1 . . . . 4 GLU H . 6593 1 13 . 1 1 4 4 GLU HA H 1 4.172 0.0 . 1 . . . . 4 GLU HA . 6593 1 14 . 1 1 4 4 GLU HB2 H 1 1.765 0.0 . 2 . . . . 4 GLU HB2 . 6593 1 15 . 1 1 4 4 GLU HB3 H 1 1.667 0.0 . 2 . . . . 4 GLU HB3 . 6593 1 16 . 1 1 4 4 GLU HG2 H 1 2.056 0.0 . 2 . . . . 4 GLU HG2 . 6593 1 17 . 1 1 4 4 GLU HG3 H 1 1.93 0.0 . 2 . . . . 4 GLU HG3 . 6593 1 18 . 1 1 4 4 GLU N N 15 116.4 0.0 . 1 . . . . 4 GLU N . 6593 1 19 . 1 1 5 5 SER H H 1 7.562 0.0 . 1 . . . . 5 SER H . 6593 1 20 . 1 1 5 5 SER HA H 1 4.344 0.0 . 1 . . . . 5 SER HA . 6593 1 21 . 1 1 5 5 SER HB3 H 1 3.491 0.0 . 2 . . . . 5 SER HB3 . 6593 1 22 . 1 1 5 5 SER N N 15 101.8 0.0 . 1 . . . . 5 SER N . 6593 1 23 . 1 1 6 6 VAL H H 1 8.531 0.0 . 1 . . . . 6 VAL H . 6593 1 24 . 1 1 6 6 VAL HA H 1 4.356 0.0 . 1 . . . . 6 VAL HA . 6593 1 25 . 1 1 6 6 VAL HB H 1 1.5 0.0 . 1 . . . . 6 VAL HB . 6593 1 26 . 1 1 6 6 VAL HG11 H 1 0.392 0.0 . 1 . . . . 6 VAL HG1 . 6593 1 27 . 1 1 6 6 VAL HG12 H 1 0.392 0.0 . 1 . . . . 6 VAL HG1 . 6593 1 28 . 1 1 6 6 VAL HG13 H 1 0.392 0.0 . 1 . . . . 6 VAL HG1 . 6593 1 29 . 1 1 6 6 VAL HG21 H 1 0.485 0.0 . 1 . . . . 6 VAL HG2 . 6593 1 30 . 1 1 6 6 VAL HG22 H 1 0.485 0.0 . 1 . . . . 6 VAL HG2 . 6593 1 31 . 1 1 6 6 VAL HG23 H 1 0.485 0.0 . 1 . . . . 6 VAL HG2 . 6593 1 32 . 1 1 6 6 VAL N N 15 114.472 0.0 . 1 . . . . 6 VAL N . 6593 1 33 . 1 1 7 7 ILE H H 1 8.783 0.0 . 1 . . . . 7 ILE H . 6593 1 34 . 1 1 7 7 ILE HA H 1 4.585 0.0 . 1 . . . . 7 ILE HA . 6593 1 35 . 1 1 7 7 ILE HG12 H 1 0.373 0.0 . 1 . . . . 7 ILE HG1 . 6593 1 36 . 1 1 7 7 ILE HG13 H 1 0.373 0.0 . 1 . . . . 7 ILE HG1 . 6593 1 37 . 1 1 7 7 ILE HG21 H 1 0.482 0.0 . 1 . . . . 7 ILE HG2 . 6593 1 38 . 1 1 7 7 ILE HG22 H 1 0.482 0.0 . 1 . . . . 7 ILE HG2 . 6593 1 39 . 1 1 7 7 ILE HG23 H 1 0.482 0.0 . 1 . . . . 7 ILE HG2 . 6593 1 40 . 1 1 7 7 ILE N N 15 109.228 0.0 . 1 . . . . 7 ILE N . 6593 1 41 . 1 1 8 8 GLY H H 1 6.913 0.0 . 1 . . . . 8 GLY H . 6593 1 42 . 1 1 8 8 GLY HA2 H 1 4.252 0.0 . 2 . . . . 8 GLY HA1 . 6593 1 43 . 1 1 8 8 GLY HA3 H 1 3.684 0.0 . 2 . . . . 8 GLY HA2 . 6593 1 44 . 1 1 8 8 GLY N N 15 103.102 0.0 . 1 . . . . 8 GLY N . 6593 1 45 . 1 1 9 9 LYS H H 1 8.646 0.0 . 1 . . . . 9 LYS H . 6593 1 46 . 1 1 9 9 LYS HA H 1 5.336 0.0 . 1 . . . . 9 LYS HA . 6593 1 47 . 1 1 9 9 LYS HB2 H 1 1.751 0.0 . 2 . . . . 9 LYS HB2 . 6593 1 48 . 1 1 9 9 LYS HB3 H 1 1.562 0.0 . 2 . . . . 9 LYS HB3 . 6593 1 49 . 1 1 9 9 LYS HG2 H 1 0.487 0.0 . 1 . . . . 9 LYS HG . 6593 1 50 . 1 1 9 9 LYS HG3 H 1 0.487 0.0 . 1 . . . . 9 LYS HG . 6593 1 51 . 1 1 9 9 LYS HD2 H 1 1.567 0.0 . 2 . . . . 9 LYS HD2 . 6593 1 52 . 1 1 9 9 LYS HD3 H 1 0.993 0.0 . 2 . . . . 9 LYS HD3 . 6593 1 53 . 1 1 9 9 LYS HE2 H 1 1.935 0.0 . 1 . . . . 9 LYS HE . 6593 1 54 . 1 1 9 9 LYS HE3 H 1 1.935 0.0 . 1 . . . . 9 LYS HE . 6593 1 55 . 1 1 9 9 LYS N N 15 114.2 0.0 . 1 . . . . 9 LYS N . 6593 1 56 . 1 1 10 10 ARG H H 1 9.276 0.0 . 1 . . . . 10 ARG H . 6593 1 57 . 1 1 10 10 ARG HA H 1 4.636 0.0 . 1 . . . . 10 ARG HA . 6593 1 58 . 1 1 10 10 ARG HB2 H 1 1.459 0.0 . 2 . . . . 10 ARG HB2 . 6593 1 59 . 1 1 10 10 ARG HB3 H 1 1.181 0.0 . 2 . . . . 10 ARG HB3 . 6593 1 60 . 1 1 10 10 ARG HD2 H 1 2.844 0.0 . 1 . . . . 10 ARG HD . 6593 1 61 . 1 1 10 10 ARG HD3 H 1 2.844 0.0 . 1 . . . . 10 ARG HD . 6593 1 62 . 1 1 10 10 ARG N N 15 117.2 0.0 . 1 . . . . 10 ARG N . 6593 1 63 . 1 1 11 11 VAL H H 1 8.037 0.0 . 1 . . . . 11 VAL H . 6593 1 64 . 1 1 11 11 VAL HA H 1 4.261 0.0 . 1 . . . . 11 VAL HA . 6593 1 65 . 1 1 11 11 VAL HB H 1 1.695 0.0 . 1 . . . . 11 VAL HB . 6593 1 66 . 1 1 11 11 VAL HG11 H 1 0.488 0.0 . 1 . . . . 11 VAL HG1 . 6593 1 67 . 1 1 11 11 VAL HG12 H 1 0.488 0.0 . 1 . . . . 11 VAL HG1 . 6593 1 68 . 1 1 11 11 VAL HG13 H 1 0.488 0.0 . 1 . . . . 11 VAL HG1 . 6593 1 69 . 1 1 11 11 VAL HG21 H 1 0.758 0.0 . 1 . . . . 11 VAL HG2 . 6593 1 70 . 1 1 11 11 VAL HG22 H 1 0.758 0.0 . 1 . . . . 11 VAL HG2 . 6593 1 71 . 1 1 11 11 VAL HG23 H 1 0.758 0.0 . 1 . . . . 11 VAL HG2 . 6593 1 72 . 1 1 11 11 VAL N N 15 112.999 0.0 . 1 . . . . 11 VAL N . 6593 1 73 . 1 1 12 12 GLY H H 1 8.983 0.0 . 1 . . . . 12 GLY H . 6593 1 74 . 1 1 12 12 GLY HA2 H 1 3.841 0.0 . 2 . . . . 12 GLY HA1 . 6593 1 75 . 1 1 12 12 GLY HA3 H 1 3.95 0.0 . 2 . . . . 12 GLY HA2 . 6593 1 76 . 1 1 12 12 GLY N N 15 106.435 0.0 . 1 . . . . 12 GLY N . 6593 1 77 . 1 1 13 13 ASP H H 1 8.632 0.0 . 1 . . . . 13 ASP H . 6593 1 78 . 1 1 13 13 ASP HA H 1 4.143 0.0 . 1 . . . . 13 ASP HA . 6593 1 79 . 1 1 13 13 ASP HB3 H 1 2.536 0.0 . 2 . . . . 13 ASP HB3 . 6593 1 80 . 1 1 13 13 ASP N N 15 113.297 0.0 . 1 . . . . 13 ASP N . 6593 1 81 . 1 1 14 14 ASP H H 1 8.055 0.0 . 1 . . . . 14 ASP H . 6593 1 82 . 1 1 14 14 ASP HA H 1 4.295 0.0 . 1 . . . . 14 ASP HA . 6593 1 83 . 1 1 14 14 ASP HB2 H 1 2.889 0.0 . 2 . . . . 14 ASP HB2 . 6593 1 84 . 1 1 14 14 ASP HB3 H 1 2.615 0.0 . 2 . . . . 14 ASP HB3 . 6593 1 85 . 1 1 14 14 ASP N N 15 109.993 0.0 . 2 . . . . 14 ASP N . 6593 1 86 . 1 1 15 15 GLY H H 1 8.213 0.0 . 1 . . . . 15 GLY H . 6593 1 87 . 1 1 15 15 GLY HA2 H 1 4.04 0.0 . 2 . . . . 15 GLY HA1 . 6593 1 88 . 1 1 15 15 GLY HA3 H 1 3.551 0.0 . 2 . . . . 15 GLY HA2 . 6593 1 89 . 1 1 15 15 GLY N N 15 101.39 0.0 . 1 . . . . 15 GLY N . 6593 1 90 . 1 1 16 16 LYS H H 1 8.424 0.0 . 1 . . . . 16 LYS H . 6593 1 91 . 1 1 16 16 LYS HA H 1 4.369 0.0 . 1 . . . . 16 LYS HA . 6593 1 92 . 1 1 16 16 LYS HB2 H 1 1.653 0.0 . 2 . . . . 16 LYS HB2 . 6593 1 93 . 1 1 16 16 LYS HB3 H 1 1.519 0.0 . 2 . . . . 16 LYS HB3 . 6593 1 94 . 1 1 16 16 LYS HG2 H 1 1.158 0.0 . 1 . . . . 16 LYS HG . 6593 1 95 . 1 1 16 16 LYS HG3 H 1 1.158 0.0 . 1 . . . . 16 LYS HG . 6593 1 96 . 1 1 16 16 LYS HD2 H 1 1.247 0.0 . 1 . . . . 16 LYS HD . 6593 1 97 . 1 1 16 16 LYS HD3 H 1 1.247 0.0 . 1 . . . . 16 LYS HD . 6593 1 98 . 1 1 16 16 LYS N N 15 112.353 0.0 . 1 . . . . 16 LYS N . 6593 1 99 . 1 1 17 17 THR H H 1 9.831 0.0 . 1 . . . . 17 THR H . 6593 1 100 . 1 1 17 17 THR HA H 1 4.091 0.0 . 1 . . . . 17 THR HA . 6593 1 101 . 1 1 17 17 THR HB H 1 3.969 0.0 . 1 . . . . 17 THR HB . 6593 1 102 . 1 1 17 17 THR HG21 H 1 1.189 0.0 . 1 . . . . 17 THR HG1 . 6593 1 103 . 1 1 17 17 THR HG22 H 1 1.189 0.0 . 1 . . . . 17 THR HG1 . 6593 1 104 . 1 1 17 17 THR HG23 H 1 1.189 0.0 . 1 . . . . 17 THR HG1 . 6593 1 105 . 1 1 17 17 THR N N 15 115.4 0.0 . 1 . . . . 17 THR N . 6593 1 106 . 1 1 18 18 ILE H H 1 8.336 0.0 . 1 . . . . 18 ILE H . 6593 1 107 . 1 1 18 18 ILE HA H 1 4.288 0.0 . 1 . . . . 18 ILE HA . 6593 1 108 . 1 1 18 18 ILE HB H 1 1.648 0.0 . 1 . . . . 18 ILE HB . 6593 1 109 . 1 1 18 18 ILE HG12 H 1 1.457 0.0 . 1 . . . . 18 ILE HG1 . 6593 1 110 . 1 1 18 18 ILE HG13 H 1 1.457 0.0 . 1 . . . . 18 ILE HG1 . 6593 1 111 . 1 1 18 18 ILE HG21 H 1 0.707 0.0 . 1 . . . . 18 ILE HG2 . 6593 1 112 . 1 1 18 18 ILE HG22 H 1 0.707 0.0 . 1 . . . . 18 ILE HG2 . 6593 1 113 . 1 1 18 18 ILE HG23 H 1 0.707 0.0 . 1 . . . . 18 ILE HG2 . 6593 1 114 . 1 1 18 18 ILE HD11 H 1 0.381 0.0 . 1 . . . . 18 ILE HD . 6593 1 115 . 1 1 18 18 ILE HD12 H 1 0.381 0.0 . 1 . . . . 18 ILE HD . 6593 1 116 . 1 1 18 18 ILE HD13 H 1 0.381 0.0 . 1 . . . . 18 ILE HD . 6593 1 117 . 1 1 18 18 ILE N N 15 121.598 0.0 . 1 . . . . 18 ILE N . 6593 1 118 . 1 1 19 19 GLU H H 1 8.655 0.0 . 1 . . . . 19 GLU H . 6593 1 119 . 1 1 19 19 GLU HA H 1 4.976 0.0 . 1 . . . . 19 GLU HA . 6593 1 120 . 1 1 19 19 GLU HB2 H 1 1.764 0.0 . 2 . . . . 19 GLU HB2 . 6593 1 121 . 1 1 19 19 GLU HB3 H 1 1.57 0.0 . 2 . . . . 19 GLU HB3 . 6593 1 122 . 1 1 19 19 GLU HG2 H 1 1.935 0.0 . 1 . . . . 19 GLU HG . 6593 1 123 . 1 1 19 19 GLU HG3 H 1 1.935 0.0 . 1 . . . . 19 GLU HG . 6593 1 124 . 1 1 19 19 GLU N N 15 118.043 0.0 . 1 . . . . 19 GLU N . 6593 1 125 . 1 1 20 20 TYR H H 1 9.236 0.0 . 1 . . . . 20 TYR H . 6593 1 126 . 1 1 20 20 TYR HA H 1 5.164 0.0 . 1 . . . . 20 TYR HA . 6593 1 127 . 1 1 20 20 TYR HB2 H 1 2.268 0.0 . 2 . . . . 20 TYR HB2 . 6593 1 128 . 1 1 20 20 TYR HB3 H 1 2.838 0.0 . 2 . . . . 20 TYR HB3 . 6593 1 129 . 1 1 20 20 TYR N N 15 111.023 0.0 . 1 . . . . 20 TYR N . 6593 1 130 . 1 1 21 21 LEU H H 1 7.391 0.0 . 1 . . . . 21 LEU H . 6593 1 131 . 1 1 21 21 LEU HA H 1 3.545 0.0 . 1 . . . . 21 LEU HA . 6593 1 132 . 1 1 21 21 LEU HG H 1 0.566 0.0 . 1 . . . . 21 LEU HG1 . 6593 1 133 . 1 1 21 21 LEU HD11 H 1 0.176 0.0 . 1 . . . . 21 LEU HD1 . 6593 1 134 . 1 1 21 21 LEU HD12 H 1 0.176 0.0 . 1 . . . . 21 LEU HD1 . 6593 1 135 . 1 1 21 21 LEU HD13 H 1 0.176 0.0 . 1 . . . . 21 LEU HD1 . 6593 1 136 . 1 1 21 21 LEU HD21 H 1 0.364 0.0 . 1 . . . . 21 LEU HD2 . 6593 1 137 . 1 1 21 21 LEU HD22 H 1 0.364 0.0 . 1 . . . . 21 LEU HD2 . 6593 1 138 . 1 1 21 21 LEU HD23 H 1 0.364 0.0 . 1 . . . . 21 LEU HD2 . 6593 1 139 . 1 1 21 21 LEU N N 15 120.85 0.0 . 1 . . . . 21 LEU N . 6593 1 140 . 1 1 22 22 VAL H H 1 9.008 0.0 . 1 . . . . 22 VAL H . 6593 1 141 . 1 1 22 22 VAL HA H 1 3.913 0.0 . 1 . . . . 22 VAL HA . 6593 1 142 . 1 1 22 22 VAL HB H 1 1.5 0.0 . 1 . . . . 22 VAL HB . 6593 1 143 . 1 1 22 22 VAL HG11 H 1 0.48 0.0 . 1 . . . . 22 VAL HG1 . 6593 1 144 . 1 1 22 22 VAL HG12 H 1 0.48 0.0 . 1 . . . . 22 VAL HG1 . 6593 1 145 . 1 1 22 22 VAL HG13 H 1 0.48 0.0 . 1 . . . . 22 VAL HG1 . 6593 1 146 . 1 1 22 22 VAL HG21 H 1 0.897 0.0 . 1 . . . . 22 VAL HG2 . 6593 1 147 . 1 1 22 22 VAL HG22 H 1 0.897 0.0 . 1 . . . . 22 VAL HG2 . 6593 1 148 . 1 1 22 22 VAL HG23 H 1 0.897 0.0 . 1 . . . . 22 VAL HG2 . 6593 1 149 . 1 1 22 22 VAL N N 15 122.836 0.0 . 1 . . . . 22 VAL N . 6593 1 150 . 1 1 23 23 LYS H H 1 8.136 0.0 . 1 . . . . 23 LYS H . 6593 1 151 . 1 1 23 23 LYS HA H 1 4.229 0.0 . 1 . . . . 23 LYS HA . 6593 1 152 . 1 1 23 23 LYS HB2 H 1 1.254 0.0 . 2 . . . . 23 LYS HB2 . 6593 1 153 . 1 1 23 23 LYS HB3 H 1 1.787 0.0 . 2 . . . . 23 LYS HB3 . 6593 1 154 . 1 1 23 23 LYS N N 15 117.639 0.0 . 1 . . . . 23 LYS N . 6593 1 155 . 1 1 24 24 TRP H H 1 9.02 0.0 . 1 . . . . 24 TRP H . 6593 1 156 . 1 1 24 24 TRP HA H 1 4.825 0.0 . 1 . . . . 24 TRP HA . 6593 1 157 . 1 1 24 24 TRP HB2 H 1 3.238 0.0 . 2 . . . . 24 TRP HB2 . 6593 1 158 . 1 1 24 24 TRP HB3 H 1 2.936 0.0 . 2 . . . . 24 TRP HB3 . 6593 1 159 . 1 1 24 24 TRP N N 15 121.782 0.0 . 1 . . . . 24 TRP N . 6593 1 160 . 1 1 25 25 THR H H 1 8.974 0.0 . 1 . . . . 25 THR H . 6593 1 161 . 1 1 25 25 THR HA H 1 4.063 0.0 . 1 . . . . 25 THR HA . 6593 1 162 . 1 1 25 25 THR HB H 1 3.727 0.0 . 1 . . . . 25 THR HB . 6593 1 163 . 1 1 25 25 THR HG21 H 1 1.201 0.0 . 1 . . . . 25 THR HG . 6593 1 164 . 1 1 25 25 THR HG22 H 1 1.201 0.0 . 1 . . . . 25 THR HG . 6593 1 165 . 1 1 25 25 THR HG23 H 1 1.201 0.0 . 1 . . . . 25 THR HG . 6593 1 166 . 1 1 25 25 THR N N 15 109.325 0.0 . 1 . . . . 25 THR N . 6593 1 167 . 1 1 27 27 MET H H 1 8.423 0.0 . 1 . . . . 27 MET H . 6593 1 168 . 1 1 27 27 MET HA H 1 4.336 0.0 . 1 . . . . 27 MET HA . 6593 1 169 . 1 1 27 27 MET HB2 H 1 2.558 0.0 . 2 . . . . 27 MET HB1 . 6593 1 170 . 1 1 27 27 MET N N 15 113.529 0.0 . 1 . . . . 27 MET N . 6593 1 171 . 1 1 29 29 ASP H H 1 8.083 0.0 . 1 . . . . 29 ASP H . 6593 1 172 . 1 1 29 29 ASP HA H 1 4.636 0.0 . 1 . . . . 29 ASP HA . 6593 1 173 . 1 1 29 29 ASP HB2 H 1 2.551 0.0 . 2 . . . . 29 ASP HB2 . 6593 1 174 . 1 1 29 29 ASP HB3 H 1 2.48 0.0 . 2 . . . . 29 ASP HB3 . 6593 1 175 . 1 1 30 30 ALA H H 1 8.419 0.0 . 1 . . . . 30 ALA H . 6593 1 176 . 1 1 30 30 ALA HA H 1 4.934 0.0 . 1 . . . . 30 ALA HA . 6593 1 177 . 1 1 30 30 ALA HB1 H 1 0.897 0.0 . 1 . . . . 30 ALA HB . 6593 1 178 . 1 1 30 30 ALA HB2 H 1 0.897 0.0 . 1 . . . . 30 ALA HB . 6593 1 179 . 1 1 30 30 ALA HB3 H 1 0.897 0.0 . 1 . . . . 30 ALA HB . 6593 1 180 . 1 1 30 30 ALA N N 15 120.642 0.0 . 1 . . . . 30 ALA N . 6593 1 181 . 1 1 31 31 THR H H 1 8.513 0.0 . 1 . . . . 31 THR H . 6593 1 182 . 1 1 31 31 THR HA H 1 4.097 0.0 . 1 . . . . 31 THR HA . 6593 1 183 . 1 1 31 31 THR HG21 H 1 1.176 0.0 . 1 . . . . 31 THR HG . 6593 1 184 . 1 1 31 31 THR HG22 H 1 1.176 0.0 . 1 . . . . 31 THR HG . 6593 1 185 . 1 1 31 31 THR HG23 H 1 1.176 0.0 . 1 . . . . 31 THR HG . 6593 1 186 . 1 1 31 31 THR N N 15 104.588 0.0 . 1 . . . . 31 THR N . 6593 1 187 . 1 1 32 32 TRP H H 1 8.501 0.0 . 1 . . . . 32 TRP H . 6593 1 188 . 1 1 32 32 TRP HA H 1 4.848 0.0 . 1 . . . . 32 TRP HA . 6593 1 189 . 1 1 32 32 TRP HB2 H 1 2.872 0.0 . 2 . . . . 32 TRP HB2 . 6593 1 190 . 1 1 32 32 TRP HB3 H 1 2.702 0.0 . 2 . . . . 32 TRP HB3 . 6593 1 191 . 1 1 32 32 TRP N N 15 116.306 0.0 . 1 . . . . 32 TRP N . 6593 1 192 . 1 1 33 33 GLU H H 1 9.745 0.0 . 1 . . . . 33 GLU H . 6593 1 193 . 1 1 33 33 GLU HA H 1 5.098 0.0 . 1 . . . . 33 GLU HA . 6593 1 194 . 1 1 33 33 GLU HB2 H 1 1.769 0.0 . 2 . . . . 33 GLU HB2 . 6593 1 195 . 1 1 33 33 GLU HB3 H 1 1.573 0.0 . 2 . . . . 33 GLU HB3 . 6593 1 196 . 1 1 33 33 GLU HG2 H 1 2.083 0.0 . 2 . . . . 33 GLU HG2 . 6593 1 197 . 1 1 33 33 GLU HG3 H 1 2.264 0.0 . 2 . . . . 33 GLU HG3 . 6593 1 198 . 1 1 33 33 GLU N N 15 116.3 0.0 . 1 . . . . 33 GLU N . 6593 1 199 . 1 1 35 35 GLN H H 1 8.475 0.0 . 1 . . . . 35 GLN H . 6593 1 200 . 1 1 35 35 GLN HA H 1 4.647 0.0 . 1 . . . . 35 GLN HA . 6593 1 201 . 1 1 35 35 GLN HB2 H 1 2.381 0.0 . 2 . . . . 35 GLN HB2 . 6593 1 202 . 1 1 35 35 GLN HB3 H 1 2.124 0.0 . 2 . . . . 35 GLN HB3 . 6593 1 203 . 1 1 35 35 GLN N N 15 112.043 0.0 . 1 . . . . 35 GLN N . 6593 1 204 . 1 1 36 36 ASP H H 1 8.601 0.0 . 1 . . . . 36 ASP H . 6593 1 205 . 1 1 36 36 ASP HA H 1 4.485 0.0 . 1 . . . . 36 ASP HA . 6593 1 206 . 1 1 36 36 ASP HB2 H 1 2.716 0.0 . 2 . . . . 36 ASP HB2 . 6593 1 207 . 1 1 36 36 ASP HB3 H 1 2.553 0.0 . 2 . . . . 36 ASP HB3 . 6593 1 208 . 1 1 36 36 ASP N N 15 109.123 0.0 . 1 . . . . 36 ASP N . 6593 1 209 . 1 1 37 37 ASN H H 1 8.296 0.0 . 1 . . . . 37 ASN H . 6593 1 210 . 1 1 37 37 ASN HA H 1 4.96 0.0 . 1 . . . . 37 ASN HA . 6593 1 211 . 1 1 37 37 ASN HB2 H 1 3.093 0.0 . 2 . . . . 37 ASN HB2 . 6593 1 212 . 1 1 37 37 ASN HB3 H 1 2.747 0.0 . 2 . . . . 37 ASN HB3 . 6593 1 213 . 1 1 37 37 ASN N N 15 109.59 0.0 . 1 . . . . 37 ASN N . 6593 1 214 . 1 1 38 38 VAL H H 1 7.304 0.0 . 1 . . . . 38 VAL H . 6593 1 215 . 1 1 38 38 VAL HA H 1 3.978 0.0 . 1 . . . . 38 VAL HA . 6593 1 216 . 1 1 38 38 VAL HB H 1 1.659 0.0 . 1 . . . . 38 VAL HB . 6593 1 217 . 1 1 38 38 VAL HG11 H 1 0.493 0.0 . 1 . . . . 38 VAL HG1 . 6593 1 218 . 1 1 38 38 VAL HG12 H 1 0.493 0.0 . 1 . . . . 38 VAL HG1 . 6593 1 219 . 1 1 38 38 VAL HG13 H 1 0.493 0.0 . 1 . . . . 38 VAL HG1 . 6593 1 220 . 1 1 38 38 VAL HG21 H 1 0.745 0.0 . 1 . . . . 38 VAL HG2 . 6593 1 221 . 1 1 38 38 VAL HG22 H 1 0.745 0.0 . 1 . . . . 38 VAL HG2 . 6593 1 222 . 1 1 38 38 VAL HG23 H 1 0.745 0.0 . 1 . . . . 38 VAL HG2 . 6593 1 223 . 1 1 38 38 VAL N N 15 112.316 0.0 . 1 . . . . 38 VAL N . 6593 1 224 . 1 1 39 39 ASP H H 1 8.473 0.0 . 1 . . . . 39 ASP H . 6593 1 225 . 1 1 39 39 ASP HA H 1 4.303 0.0 . 1 . . . . 39 ASP HA . 6593 1 226 . 1 1 39 39 ASP HB2 H 1 2.605 0.0 . 2 . . . . 39 ASP HB2 . 6593 1 227 . 1 1 39 39 ASP HB3 H 1 2.456 0.0 . 2 . . . . 39 ASP HB3 . 6593 1 228 . 1 1 39 39 ASP N N 15 121.316 0.0 . 1 . . . . 39 ASP N . 6593 1 229 . 1 1 40 40 SER H H 1 8.837 0.0 . 1 . . . . 40 SER H . 6593 1 230 . 1 1 40 40 SER HA H 1 3.901 0.0 . 1 . . . . 40 SER HA . 6593 1 231 . 1 1 40 40 SER HB3 H 1 3.834 0.0 . 2 . . . . 40 SER HB3 . 6593 1 232 . 1 1 40 40 SER N N 15 116.0 0.0 . 1 . . . . 40 SER N . 6593 1 233 . 1 1 41 41 THR H H 1 8.513 0.0 . 1 . . . . 41 THR H . 6593 1 234 . 1 1 41 41 THR HA H 1 3.88 0.0 . 1 . . . . 41 THR HA . 6593 1 235 . 1 1 41 41 THR N N 15 111.403 0.0 . 1 . . . . 41 THR N . 6593 1 236 . 1 1 42 42 LEU H H 1 7.345 0.0 . 1 . . . . 42 LEU H . 6593 1 237 . 1 1 42 42 LEU HA H 1 3.981 0.0 . 1 . . . . 42 LEU HA . 6593 1 238 . 1 1 42 42 LEU HB2 H 1 1.672 0.0 . 2 . . . . 42 LEU HB2 . 6593 1 239 . 1 1 42 42 LEU HB3 H 1 1.551 0.0 . 2 . . . . 42 LEU HB3 . 6593 1 240 . 1 1 42 42 LEU HG H 1 1.172 0.0 . 1 . . . . 42 LEU HG1 . 6593 1 241 . 1 1 42 42 LEU HD11 H 1 0.389 0.0 . 1 . . . . 42 LEU HD1 . 6593 1 242 . 1 1 42 42 LEU HD12 H 1 0.389 0.0 . 1 . . . . 42 LEU HD1 . 6593 1 243 . 1 1 42 42 LEU HD13 H 1 0.389 0.0 . 1 . . . . 42 LEU HD1 . 6593 1 244 . 1 1 42 42 LEU HD21 H 1 0.511 0.0 . 1 . . . . 42 LEU HD2 . 6593 1 245 . 1 1 42 42 LEU HD22 H 1 0.511 0.0 . 1 . . . . 42 LEU HD2 . 6593 1 246 . 1 1 42 42 LEU HD23 H 1 0.511 0.0 . 1 . . . . 42 LEU HD2 . 6593 1 247 . 1 1 42 42 LEU N N 15 113.212 0.0 . 1 . . . . 42 LEU N . 6593 1 248 . 1 1 43 43 VAL H H 1 7.087 0.0 . 1 . . . . 43 VAL H . 6593 1 249 . 1 1 43 43 VAL HA H 1 3.025 0.0 . 1 . . . . 43 VAL HA . 6593 1 250 . 1 1 43 43 VAL HB H 1 1.851 0.0 . 1 . . . . 43 VAL HB . 6593 1 251 . 1 1 43 43 VAL HG11 H 1 0.173 0.0 . 1 . . . . 43 VAL HG1 . 6593 1 252 . 1 1 43 43 VAL HG12 H 1 0.173 0.0 . 1 . . . . 43 VAL HG1 . 6593 1 253 . 1 1 43 43 VAL HG13 H 1 0.173 0.0 . 1 . . . . 43 VAL HG1 . 6593 1 254 . 1 1 43 43 VAL HG21 H 1 0.661 0.0 . 1 . . . . 43 VAL HG2 . 6593 1 255 . 1 1 43 43 VAL HG22 H 1 0.661 0.0 . 1 . . . . 43 VAL HG2 . 6593 1 256 . 1 1 43 43 VAL HG23 H 1 0.661 0.0 . 1 . . . . 43 VAL HG2 . 6593 1 257 . 1 1 43 43 VAL N N 15 113.583 0.0 . 1 . . . . 43 VAL N . 6593 1 258 . 1 1 44 44 LEU H H 1 7.836 0.0 . 1 . . . . 44 LEU H . 6593 1 259 . 1 1 44 44 LEU HA H 1 3.993 0.0 . 1 . . . . 44 LEU HA . 6593 1 260 . 1 1 44 44 LEU HB2 H 1 1.677 0.0 . 2 . . . . 44 LEU HB2 . 6593 1 261 . 1 1 44 44 LEU HB3 H 1 1.582 0.0 . 2 . . . . 44 LEU HB3 . 6593 1 262 . 1 1 44 44 LEU HG H 1 1.174 0.0 . 1 . . . . 44 LEU HG2 . 6593 1 263 . 1 1 44 44 LEU HD11 H 1 0.812 0.0 . 1 . . . . 44 LEU HD . 6593 1 264 . 1 1 44 44 LEU HD12 H 1 0.812 0.0 . 1 . . . . 44 LEU HD . 6593 1 265 . 1 1 44 44 LEU HD13 H 1 0.812 0.0 . 1 . . . . 44 LEU HD . 6593 1 266 . 1 1 44 44 LEU HD21 H 1 0.812 0.0 . 1 . . . . 44 LEU HD . 6593 1 267 . 1 1 44 44 LEU HD22 H 1 0.812 0.0 . 1 . . . . 44 LEU HD . 6593 1 268 . 1 1 44 44 LEU HD23 H 1 0.812 0.0 . 1 . . . . 44 LEU HD . 6593 1 269 . 1 1 44 44 LEU N N 15 113.645 0.0 . 1 . . . . 44 LEU N . 6593 1 270 . 1 1 45 45 LEU H H 1 7.538 0.0 . 1 . . . . 45 LEU H . 6593 1 271 . 1 1 45 45 LEU HA H 1 3.986 0.0 . 1 . . . . 45 LEU HA . 6593 1 272 . 1 1 45 45 LEU HB2 H 1 1.708 0.0 . 2 . . . . 45 LEU HB2 . 6593 1 273 . 1 1 45 45 LEU HB3 H 1 1.5 0.0 . 2 . . . . 45 LEU HB3 . 6593 1 274 . 1 1 45 45 LEU HG H 1 0.813 0.0 . 1 . . . . 45 LEU HG . 6593 1 275 . 1 1 45 45 LEU N N 15 111.097 0.0 . 1 . . . . 45 LEU N . 6593 1 276 . 1 1 46 46 TYR H H 1 7.417 0.0 . 1 . . . . 46 TYR H . 6593 1 277 . 1 1 46 46 TYR HA H 1 4.234 0.0 . 1 . . . . 46 TYR HA . 6593 1 278 . 1 1 46 46 TYR HB2 H 1 3.16 0.0 . 2 . . . . 46 TYR HB2 . 6593 1 279 . 1 1 46 46 TYR HB3 H 1 2.97 0.0 . 2 . . . . 46 TYR HB3 . 6593 1 280 . 1 1 46 46 TYR N N 15 113.194 0.0 . 1 . . . . 46 TYR N . 6593 1 281 . 1 1 47 47 GLN H H 1 8.445 0.0 . 1 . . . . 47 GLN H . 6593 1 282 . 1 1 47 47 GLN HA H 1 3.702 0.0 . 1 . . . . 47 GLN HA . 6593 1 283 . 1 1 47 47 GLN HB2 H 1 2.2 0.0 . 2 . . . . 47 GLN HB2 . 6593 1 284 . 1 1 47 47 GLN HB3 H 1 2.05 0.0 . 2 . . . . 47 GLN HB3 . 6593 1 285 . 1 1 47 47 GLN HG2 H 1 2.566 0.0 . 2 . . . . 47 GLN HG2 . 6593 1 286 . 1 1 47 47 GLN HG3 H 1 2.398 0.0 . 2 . . . . 47 GLN HG3 . 6593 1 287 . 1 1 47 47 GLN N N 15 112.353 0.0 . 1 . . . . 47 GLN N . 6593 1 288 . 1 1 48 48 GLN H H 1 7.982 0.0 . 1 . . . . 48 GLN H . 6593 1 289 . 1 1 48 48 GLN HA H 1 4.056 0.0 . 1 . . . . 48 GLN HA . 6593 1 290 . 1 1 48 48 GLN HB2 H 1 2.202 0.0 . 2 . . . . 48 GLN HB2 . 6593 1 291 . 1 1 48 48 GLN HB3 H 1 2.072 0.0 . 2 . . . . 48 GLN HB3 . 6593 1 292 . 1 1 48 48 GLN HG2 H 1 2.508 0.0 . 2 . . . . 48 GLN HG2 . 6593 1 293 . 1 1 48 48 GLN HG3 H 1 2.376 0.0 . 2 . . . . 48 GLN HG3 . 6593 1 294 . 1 1 48 48 GLN N N 15 109.973 0.0 . 1 . . . . 48 GLN N . 6593 1 295 . 1 1 49 49 GLN H H 1 7.451 0.0 . 1 . . . . 49 GLN H . 6593 1 296 . 1 1 49 49 GLN HA H 1 4.195 0.0 . 1 . . . . 49 GLN HA . 6593 1 297 . 1 1 49 49 GLN HB2 H 1 2.073 0.0 . 2 . . . . 49 GLN HB2 . 6593 1 298 . 1 1 49 49 GLN HB3 H 1 1.934 0.0 . 2 . . . . 49 GLN HB3 . 6593 1 299 . 1 1 49 49 GLN HG2 H 1 2.416 0.0 . 2 . . . . 49 GLN HG2 . 6593 1 300 . 1 1 49 49 GLN HG3 H 1 2.234 0.0 . 2 . . . . 49 GLN HG3 . 6593 1 301 . 1 1 49 49 GLN N N 15 110.265 0.0 . 1 . . . . 49 GLN N . 6593 1 302 . 1 1 50 50 GLN H H 1 7.623 0.0 . 1 . . . . 50 GLN H . 6593 1 303 . 1 1 50 50 GLN HA H 1 4.383 0.0 . 1 . . . . 50 GLN HA . 6593 1 304 . 1 1 50 50 GLN HB2 H 1 2.075 0.0 . 2 . . . . 50 GLN HB2 . 6593 1 305 . 1 1 50 50 GLN HB3 H 1 2.189 0.0 . 2 . . . . 50 GLN HB3 . 6593 1 306 . 1 1 50 50 GLN HG2 H 1 1.949 0.0 . 2 . . . . 50 GLN HG2 . 6593 1 307 . 1 1 50 50 GLN HG3 H 1 1.769 0.0 . 2 . . . . 50 GLN HG3 . 6593 1 308 . 1 1 50 50 GLN N N 15 113.495 0.0 . 1 . . . . 50 GLN N . 6593 1 309 . 1 1 52 52 MET H H 1 7.612 0.0 . 1 . . . . 52 MET H . 6593 1 310 . 1 1 52 52 MET HA H 1 4.626 0.0 . 1 . . . . 52 MET HA . 6593 1 311 . 1 1 52 52 MET HB2 H 1 2.725 0.0 . 2 . . . . 52 MET HB2 . 6593 1 312 . 1 1 52 52 MET HB3 H 1 2.457 0.0 . 2 . . . . 52 MET HB3 . 6593 1 313 . 1 1 52 52 MET HG3 H 1 2.84 0.0 . 2 . . . . 52 MET HG3 . 6593 1 314 . 1 1 54 54 GLU H H 1 7.884 0.0 . 1 . . . . 54 GLU H . 6593 1 315 . 1 1 54 54 GLU HA H 1 4.059 0.0 . 1 . . . . 54 GLU HA . 6593 1 316 . 1 1 54 54 GLU HB3 H 1 1.812 0.0 . 2 . . . . 54 GLU HB3 . 6593 1 stop_ save_