################################### # 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 16849 _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 2 '3D 1H-15N TOCSY' . . . 16849 1 3 '2D 1H-15N HSQC' . . . 16849 1 5 '2D 1H-1H TOCSY' . . . 16849 1 7 '1D NOE difference with super-WEFT' . . . 16849 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 LYS HA H 1 4.493 0.002 . 1 . . . . 2 LYS HA . 16849 1 2 . 1 1 2 2 LYS HB2 H 1 2.045 0.005 . 2 . . . . 2 LYS HB2 . 16849 1 3 . 1 1 2 2 LYS HB3 H 1 1.975 0.000 . 2 . . . . 2 LYS HB3 . 16849 1 4 . 1 1 2 2 LYS HD2 H 1 1.853 0.007 . 2 . . . . 2 LYS HD2 . 16849 1 5 . 1 1 2 2 LYS HD3 H 1 1.853 0.007 . 2 . . . . 2 LYS HD3 . 16849 1 6 . 1 1 2 2 LYS HE2 H 1 3.108 0.000 . 2 . . . . 2 LYS HE2 . 16849 1 7 . 1 1 2 2 LYS HE3 H 1 3.108 0.000 . 2 . . . . 2 LYS HE3 . 16849 1 8 . 1 1 2 2 LYS HG2 H 1 1.706 0.007 . 2 . . . . 2 LYS HG2 . 16849 1 9 . 1 1 2 2 LYS HG3 H 1 1.596 0.007 . 2 . . . . 2 LYS HG3 . 16849 1 10 . 1 1 3 3 LYS H H 1 8.546 0.004 . 1 . . . . 3 LYS HN . 16849 1 11 . 1 1 3 3 LYS HA H 1 5.217 0.002 . 1 . . . . 3 LYS HA . 16849 1 12 . 1 1 3 3 LYS HB2 H 1 1.902 0.008 . 2 . . . . 3 LYS HB2 . 16849 1 13 . 1 1 3 3 LYS HB3 H 1 1.902 0.008 . 2 . . . . 3 LYS HB3 . 16849 1 14 . 1 1 3 3 LYS HD2 H 1 1.622 0.006 . 2 . . . . 3 LYS HD2 . 16849 1 15 . 1 1 3 3 LYS HD3 H 1 1.543 0.004 . 2 . . . . 3 LYS HD3 . 16849 1 16 . 1 1 3 3 LYS HG2 H 1 1.751 0.006 . 2 . . . . 3 LYS HG2 . 16849 1 17 . 1 1 3 3 LYS HG3 H 1 1.751 0.006 . 2 . . . . 3 LYS HG3 . 16849 1 18 . 1 1 4 4 TYR H H 1 9.122 0.002 . 1 . . . . 4 TYR HN . 16849 1 19 . 1 1 4 4 TYR HA H 1 5.717 0.003 . 1 . . . . 4 TYR HA . 16849 1 20 . 1 1 4 4 TYR HB2 H 1 3.500 0.005 . 2 . . . . 4 TYR HB2 . 16849 1 21 . 1 1 4 4 TYR HB3 H 1 3.672 0.004 . 2 . . . . 4 TYR HB3 . 16849 1 22 . 1 1 4 4 TYR HD1 H 1 7.061 0.003 . 1 . . . . 4 TYR HD1 . 16849 1 23 . 1 1 4 4 TYR HD2 H 1 7.061 0.003 . 1 . . . . 4 TYR HD2 . 16849 1 24 . 1 1 4 4 TYR HE1 H 1 6.904 0.003 . 1 . . . . 4 TYR HE1 . 16849 1 25 . 1 1 4 4 TYR HE2 H 1 6.904 0.003 . 1 . . . . 4 TYR HE2 . 16849 1 26 . 1 1 5 5 VAL H H 1 10.621 0.002 . 1 . . . . 5 VAL HN . 16849 1 27 . 1 1 5 5 VAL HA H 1 7.121 0.003 . 1 . . . . 5 VAL HA . 16849 1 28 . 1 1 5 5 VAL HB H 1 3.016 0.002 . 1 . . . . 5 VAL HB . 16849 1 29 . 1 1 5 5 VAL HG11 H 1 1.785 0.004 . 2 . . . . 5 VAL QG1 . 16849 1 30 . 1 1 5 5 VAL HG12 H 1 1.785 0.004 . 2 . . . . 5 VAL QG1 . 16849 1 31 . 1 1 5 5 VAL HG13 H 1 1.785 0.004 . 2 . . . . 5 VAL QG1 . 16849 1 32 . 1 1 5 5 VAL HG21 H 1 1.956 0.003 . 2 . . . . 5 VAL QG2 . 16849 1 33 . 1 1 5 5 VAL HG22 H 1 1.956 0.003 . 2 . . . . 5 VAL QG2 . 16849 1 34 . 1 1 5 5 VAL HG23 H 1 1.956 0.003 . 2 . . . . 5 VAL QG2 . 16849 1 35 . 1 1 6 6 CYS H H 1 11.340 0.001 . 1 . . . . 6 CYS HN . 16849 1 36 . 1 1 6 6 CYS HA H 1 -9.858 0.001 . 1 . . . . 6 CYS HA . 16849 1 37 . 1 1 6 6 CYS HB2 H 1 199.610 0.001 . 2 . . . . 6 CYS HB2 . 16849 1 38 . 1 1 6 6 CYS HB3 H 1 162.630 0.001 . 2 . . . . 6 CYS HB3 . 16849 1 39 . 1 1 7 7 THR H H 1 7.018 0.003 . 1 . . . . 7 THR HN . 16849 1 40 . 1 1 7 7 THR HA H 1 5.519 0.002 . 1 . . . . 7 THR HA . 16849 1 41 . 1 1 7 7 THR HB H 1 3.339 0.002 . 1 . . . . 7 THR HB . 16849 1 42 . 1 1 7 7 THR HG21 H 1 1.103 0.002 . 1 . . . . 7 THR QG2 . 16849 1 43 . 1 1 7 7 THR HG22 H 1 1.103 0.002 . 1 . . . . 7 THR QG2 . 16849 1 44 . 1 1 7 7 THR HG23 H 1 1.103 0.002 . 1 . . . . 7 THR QG2 . 16849 1 45 . 1 1 8 8 VAL H H 1 14.710 0.002 . 1 . . . . 8 VAL HN . 16849 1 46 . 1 1 8 8 VAL HA H 1 4.991 0.002 . 1 . . . . 8 VAL HA . 16849 1 47 . 1 1 8 8 VAL HB H 1 -27.480 0.002 . 1 . . . . 8 VAL HB . 16849 1 48 . 1 1 8 8 VAL HG11 H 1 -8.398 0.003 . 2 . . . . 8 VAL QG1 . 16849 1 49 . 1 1 8 8 VAL HG12 H 1 -8.398 0.003 . 2 . . . . 8 VAL QG1 . 16849 1 50 . 1 1 8 8 VAL HG13 H 1 -8.398 0.003 . 2 . . . . 8 VAL QG1 . 16849 1 51 . 1 1 8 8 VAL HG21 H 1 -2.300 0.003 . 2 . . . . 8 VAL QG2 . 16849 1 52 . 1 1 8 8 VAL HG22 H 1 -2.300 0.003 . 2 . . . . 8 VAL QG2 . 16849 1 53 . 1 1 8 8 VAL HG23 H 1 -2.300 0.003 . 2 . . . . 8 VAL QG2 . 16849 1 54 . 1 1 9 9 CYS HA H 1 8.785 0.001 . 1 . . . . 9 CYS HA . 16849 1 55 . 1 1 9 9 CYS HB2 H 1 363.580 0.003 . 2 . . . . 9 CYS HB2 . 16849 1 56 . 1 1 9 9 CYS HB3 H 1 363.580 0.003 . 2 . . . . 9 CYS HB3 . 16849 1 57 . 1 1 11 11 TYR HA H 1 0.442 0.000 . 1 . . . . 11 TYR HA . 16849 1 58 . 1 1 11 11 TYR HB2 H 1 -21.230 0.002 . 2 . . . . 11 TYR HB2 . 16849 1 59 . 1 1 11 11 TYR HB3 H 1 -21.230 0.002 . 2 . . . . 11 TYR HB3 . 16849 1 60 . 1 1 11 11 TYR HD1 H 1 0.190 0.010 . 1 . . . . 11 TYR HD1 . 16849 1 61 . 1 1 12 12 GLU H H 1 5.706 0.002 . 1 . . . . 12 GLU HN . 16849 1 62 . 1 1 12 12 GLU HA H 1 5.355 0.005 . 1 . . . . 12 GLU HA . 16849 1 63 . 1 1 12 12 GLU HB2 H 1 1.427 0.005 . 2 . . . . 12 GLU HB2 . 16849 1 64 . 1 1 12 12 GLU HB3 H 1 1.427 0.005 . 2 . . . . 12 GLU HB3 . 16849 1 65 . 1 1 12 12 GLU HG2 H 1 1.870 0.005 . 2 . . . . 12 GLU HG2 . 16849 1 66 . 1 1 12 12 GLU HG3 H 1 2.171 0.003 . 2 . . . . 12 GLU HG3 . 16849 1 67 . 1 1 13 13 TYR H H 1 10.338 0.002 . 1 . . . . 13 TYR HN . 16849 1 68 . 1 1 13 13 TYR HA H 1 4.486 0.000 . 1 . . . . 13 TYR HA . 16849 1 69 . 1 1 13 13 TYR HB2 H 1 4.381 0.005 . 2 . . . . 13 TYR HB2 . 16849 1 70 . 1 1 13 13 TYR HB3 H 1 4.033 0.006 . 2 . . . . 13 TYR HB3 . 16849 1 71 . 1 1 13 13 TYR HD1 H 1 7.643 0.007 . 1 . . . . 13 TYR HD1 . 16849 1 72 . 1 1 13 13 TYR HD2 H 1 7.643 0.007 . 1 . . . . 13 TYR HD2 . 16849 1 73 . 1 1 13 13 TYR HE1 H 1 6.626 0.005 . 1 . . . . 13 TYR HE1 . 16849 1 74 . 1 1 13 13 TYR HE2 H 1 6.626 0.005 . 1 . . . . 13 TYR HE2 . 16849 1 75 . 1 1 13 13 TYR HH H 1 9.005 0.001 . 1 . . . . 13 TYR HH . 16849 1 76 . 1 1 14 14 ASP H H 1 8.284 0.002 . 1 . . . . 14 ASP HN . 16849 1 77 . 1 1 14 14 ASP HA H 1 5.089 0.003 . 1 . . . . 14 ASP HA . 16849 1 78 . 1 1 14 14 ASP HB2 H 1 2.174 0.003 . 2 . . . . 14 ASP HB2 . 16849 1 79 . 1 1 14 14 ASP HB3 H 1 2.641 0.002 . 2 . . . . 14 ASP HB3 . 16849 1 80 . 1 1 15 15 PRO HA H 1 4.148 0.002 . 1 . . . . 15 PRO HA . 16849 1 81 . 1 1 15 15 PRO HB2 H 1 2.322 0.002 . 2 . . . . 15 PRO HB2 . 16849 1 82 . 1 1 15 15 PRO HB3 H 1 2.525 0.008 . 2 . . . . 15 PRO HB3 . 16849 1 83 . 1 1 15 15 PRO HD2 H 1 3.962 0.003 . 2 . . . . 15 PRO HD2 . 16849 1 84 . 1 1 15 15 PRO HD3 H 1 4.250 0.006 . 2 . . . . 15 PRO HD3 . 16849 1 85 . 1 1 15 15 PRO HG2 H 1 2.192 0.001 . 2 . . . . 15 PRO HG2 . 16849 1 86 . 1 1 15 15 PRO HG3 H 1 1.943 0.005 . 2 . . . . 15 PRO HG3 . 16849 1 87 . 1 1 16 16 ALA H H 1 7.905 0.002 . 1 . . . . 16 ALA HN . 16849 1 88 . 1 1 16 16 ALA HA H 1 3.911 0.004 . 1 . . . . 16 ALA HA . 16849 1 89 . 1 1 16 16 ALA HB1 H 1 1.333 0.001 . 1 . . . . 16 ALA QB . 16849 1 90 . 1 1 16 16 ALA HB2 H 1 1.333 0.001 . 1 . . . . 16 ALA QB . 16849 1 91 . 1 1 16 16 ALA HB3 H 1 1.333 0.001 . 1 . . . . 16 ALA QB . 16849 1 92 . 1 1 17 17 GLU H H 1 7.312 0.001 . 1 . . . . 17 GLU HN . 16849 1 93 . 1 1 17 17 GLU HA H 1 4.212 0.005 . 1 . . . . 17 GLU HA . 16849 1 94 . 1 1 17 17 GLU HB2 H 1 1.894 0.004 . 2 . . . . 17 GLU HB2 . 16849 1 95 . 1 1 17 17 GLU HB3 H 1 2.117 0.011 . 2 . . . . 17 GLU HB3 . 16849 1 96 . 1 1 17 17 GLU HG2 H 1 1.719 0.007 . 2 . . . . 17 GLU HG2 . 16849 1 97 . 1 1 17 17 GLU HG3 H 1 1.719 0.007 . 2 . . . . 17 GLU HG3 . 16849 1 98 . 1 1 18 18 GLY H H 1 8.024 0.004 . 1 . . . . 18 GLY HN . 16849 1 99 . 1 1 18 18 GLY HA2 H 1 4.030 0.009 . 2 . . . . 18 GLY HA1 . 16849 1 100 . 1 1 18 18 GLY HA3 H 1 3.487 0.002 . 2 . . . . 18 GLY HA2 . 16849 1 101 . 1 1 19 19 ASP H H 1 8.115 0.001 . 1 . . . . 19 ASP HN . 16849 1 102 . 1 1 19 19 ASP HA H 1 4.919 0.003 . 1 . . . . 19 ASP HA . 16849 1 103 . 1 1 19 19 ASP HB2 H 1 3.018 0.003 . 2 . . . . 19 ASP HB2 . 16849 1 104 . 1 1 19 19 ASP HB3 H 1 2.934 0.005 . 2 . . . . 19 ASP HB3 . 16849 1 105 . 1 1 20 20 PRO HA H 1 4.083 0.003 . 1 . . . . 20 PRO HA . 16849 1 106 . 1 1 20 20 PRO HB2 H 1 1.960 0.008 . 2 . . . . 20 PRO HB2 . 16849 1 107 . 1 1 20 20 PRO HB3 H 1 2.206 0.002 . 2 . . . . 20 PRO HB3 . 16849 1 108 . 1 1 20 20 PRO HD2 H 1 3.726 0.002 . 2 . . . . 20 PRO HD2 . 16849 1 109 . 1 1 20 20 PRO HD3 H 1 3.726 0.002 . 2 . . . . 20 PRO HD3 . 16849 1 110 . 1 1 21 21 ASP H H 1 9.160 0.002 . 1 . . . . 21 ASP HN . 16849 1 111 . 1 1 21 21 ASP HA H 1 4.324 0.009 . 1 . . . . 21 ASP HA . 16849 1 112 . 1 1 21 21 ASP HB2 H 1 2.368 0.004 . 2 . . . . 21 ASP HB2 . 16849 1 113 . 1 1 21 21 ASP HB3 H 1 2.478 0.006 . 2 . . . . 21 ASP HB3 . 16849 1 114 . 1 1 22 22 ASN H H 1 7.583 0.003 . 1 . . . . 22 ASN HN . 16849 1 115 . 1 1 22 22 ASN HA H 1 5.105 0.003 . 1 . . . . 22 ASN HA . 16849 1 116 . 1 1 22 22 ASN HB2 H 1 2.904 0.005 . 2 . . . . 22 ASN HB2 . 16849 1 117 . 1 1 22 22 ASN HB3 H 1 3.110 0.003 . 2 . . . . 22 ASN HB3 . 16849 1 118 . 1 1 22 22 ASN HD21 H 1 9.152 0.001 . 2 . . . . 22 ASN HD21 . 16849 1 119 . 1 1 22 22 ASN HD22 H 1 6.823 0.002 . 2 . . . . 22 ASN HD22 . 16849 1 120 . 1 1 23 23 GLY H H 1 7.680 0.004 . 1 . . . . 23 GLY HN . 16849 1 121 . 1 1 23 23 GLY HA2 H 1 4.229 0.003 . 2 . . . . 23 GLY HA1 . 16849 1 122 . 1 1 23 23 GLY HA3 H 1 3.809 0.002 . 2 . . . . 23 GLY HA2 . 16849 1 123 . 1 1 24 24 VAL H H 1 7.590 0.010 . 1 . . . . 24 VAL HN . 16849 1 124 . 1 1 24 24 VAL HA H 1 4.278 0.003 . 1 . . . . 24 VAL HA . 16849 1 125 . 1 1 24 24 VAL HB H 1 2.053 0.003 . 1 . . . . 24 VAL HB . 16849 1 126 . 1 1 24 24 VAL HG11 H 1 1.025 0.005 . 2 . . . . 24 VAL QG1 . 16849 1 127 . 1 1 24 24 VAL HG12 H 1 1.025 0.005 . 2 . . . . 24 VAL QG1 . 16849 1 128 . 1 1 24 24 VAL HG13 H 1 1.025 0.005 . 2 . . . . 24 VAL QG1 . 16849 1 129 . 1 1 24 24 VAL HG21 H 1 1.094 0.004 . 2 . . . . 24 VAL QG2 . 16849 1 130 . 1 1 24 24 VAL HG22 H 1 1.094 0.004 . 2 . . . . 24 VAL QG2 . 16849 1 131 . 1 1 24 24 VAL HG23 H 1 1.094 0.004 . 2 . . . . 24 VAL QG2 . 16849 1 132 . 1 1 25 25 LYS H H 1 8.634 0.001 . 1 . . . . 25 LYS HN . 16849 1 133 . 1 1 25 25 LYS HA H 1 4.413 0.002 . 1 . . . . 25 LYS HA . 16849 1 134 . 1 1 25 25 LYS HB2 H 1 1.784 0.004 . 2 . . . . 25 LYS HB2 . 16849 1 135 . 1 1 25 25 LYS HB3 H 1 1.784 0.004 . 2 . . . . 25 LYS HB3 . 16849 1 136 . 1 1 25 25 LYS HD2 H 1 1.502 0.010 . 2 . . . . 25 LYS HD2 . 16849 1 137 . 1 1 25 25 LYS HD3 H 1 1.502 0.010 . 2 . . . . 25 LYS HD3 . 16849 1 138 . 1 1 25 25 LYS HE2 H 1 3.018 0.004 . 2 . . . . 25 LYS HE2 . 16849 1 139 . 1 1 25 25 LYS HE3 H 1 3.018 0.004 . 2 . . . . 25 LYS HE3 . 16849 1 140 . 1 1 25 25 LYS HG2 H 1 1.669 0.001 . 2 . . . . 25 LYS HG2 . 16849 1 141 . 1 1 25 25 LYS HG3 H 1 1.669 0.001 . 2 . . . . 25 LYS HG3 . 16849 1 142 . 1 1 26 26 PRO HA H 1 3.671 0.001 . 1 . . . . 26 PRO HA . 16849 1 143 . 1 1 26 26 PRO HB2 H 1 1.701 0.006 . 2 . . . . 26 PRO HB2 . 16849 1 144 . 1 1 26 26 PRO HB3 H 1 2.355 0.003 . 2 . . . . 26 PRO HB3 . 16849 1 145 . 1 1 26 26 PRO HD2 H 1 3.771 0.003 . 2 . . . . 26 PRO HD2 . 16849 1 146 . 1 1 26 26 PRO HD3 H 1 3.579 0.002 . 2 . . . . 26 PRO HD3 . 16849 1 147 . 1 1 26 26 PRO HG2 H 1 2.029 0.002 . 2 . . . . 26 PRO HG2 . 16849 1 148 . 1 1 26 26 PRO HG3 H 1 1.921 0.000 . 2 . . . . 26 PRO HG3 . 16849 1 149 . 1 1 27 27 GLY H H 1 8.747 0.000 . 1 . . . . 27 GLY HN . 16849 1 150 . 1 1 27 27 GLY HA2 H 1 4.213 0.004 . 2 . . . . 27 GLY HA1 . 16849 1 151 . 1 1 27 27 GLY HA3 H 1 3.468 0.005 . 2 . . . . 27 GLY HA2 . 16849 1 152 . 1 1 28 28 THR H H 1 7.221 0.002 . 1 . . . . 28 THR HN . 16849 1 153 . 1 1 28 28 THR HA H 1 4.324 0.008 . 1 . . . . 28 THR HA . 16849 1 154 . 1 1 28 28 THR HB H 1 3.939 0.001 . 1 . . . . 28 THR HB . 16849 1 155 . 1 1 28 28 THR HG1 H 1 6.598 0.007 . 1 . . . . 28 THR HG1 . 16849 1 156 . 1 1 28 28 THR HG21 H 1 1.262 0.002 . 1 . . . . 28 THR QG2 . 16849 1 157 . 1 1 28 28 THR HG22 H 1 1.262 0.002 . 1 . . . . 28 THR QG2 . 16849 1 158 . 1 1 28 28 THR HG23 H 1 1.262 0.002 . 1 . . . . 28 THR QG2 . 16849 1 159 . 1 1 29 29 SER H H 1 9.731 0.001 . 1 . . . . 29 SER HN . 16849 1 160 . 1 1 29 29 SER HA H 1 4.338 0.007 . 1 . . . . 29 SER HA . 16849 1 161 . 1 1 29 29 SER HB2 H 1 4.505 0.001 . 2 . . . . 29 SER HB2 . 16849 1 162 . 1 1 29 29 SER HB3 H 1 4.141 0.004 . 2 . . . . 29 SER HB3 . 16849 1 163 . 1 1 30 30 PHE H H 1 9.874 0.001 . 1 . . . . 30 PHE HN . 16849 1 164 . 1 1 30 30 PHE HA H 1 3.808 0.002 . 1 . . . . 30 PHE HA . 16849 1 165 . 1 1 30 30 PHE HB2 H 1 3.191 0.002 . 2 . . . . 30 PHE HB2 . 16849 1 166 . 1 1 30 30 PHE HB3 H 1 2.755 0.006 . 2 . . . . 30 PHE HB3 . 16849 1 167 . 1 1 30 30 PHE HD1 H 1 6.828 0.002 . 1 . . . . 30 PHE HD1 . 16849 1 168 . 1 1 30 30 PHE HD2 H 1 6.828 0.002 . 1 . . . . 30 PHE HD2 . 16849 1 169 . 1 1 30 30 PHE HE1 H 1 7.532 0.001 . 1 . . . . 30 PHE HE1 . 16849 1 170 . 1 1 30 30 PHE HE2 H 1 7.532 0.001 . 1 . . . . 30 PHE HE2 . 16849 1 171 . 1 1 30 30 PHE HZ H 1 8.057 0.007 . 1 . . . . 30 PHE HZ . 16849 1 172 . 1 1 31 31 ASP H H 1 8.235 0.002 . 1 . . . . 31 ASP HN . 16849 1 173 . 1 1 31 31 ASP HA H 1 4.307 0.004 . 1 . . . . 31 ASP HA . 16849 1 174 . 1 1 31 31 ASP HB2 H 1 2.783 0.003 . 2 . . . . 31 ASP HB2 . 16849 1 175 . 1 1 31 31 ASP HB3 H 1 2.538 0.002 . 2 . . . . 31 ASP HB3 . 16849 1 176 . 1 1 32 32 ASP H H 1 7.583 0.002 . 1 . . . . 32 ASP HN . 16849 1 177 . 1 1 32 32 ASP HA H 1 4.710 0.003 . 1 . . . . 32 ASP HA . 16849 1 178 . 1 1 32 32 ASP HB2 H 1 2.889 0.007 . 2 . . . . 32 ASP HB2 . 16849 1 179 . 1 1 32 32 ASP HB3 H 1 2.626 0.005 . 2 . . . . 32 ASP HB3 . 16849 1 180 . 1 1 33 33 LEU H H 1 7.185 0.001 . 1 . . . . 33 LEU HN . 16849 1 181 . 1 1 33 33 LEU HA H 1 4.118 0.002 . 1 . . . . 33 LEU HA . 16849 1 182 . 1 1 33 33 LEU HB2 H 1 1.117 0.008 . 2 . . . . 33 LEU HB2 . 16849 1 183 . 1 1 33 33 LEU HB3 H 1 0.842 0.005 . 2 . . . . 33 LEU HB3 . 16849 1 184 . 1 1 33 33 LEU HD11 H 1 -0.848 0.004 . 2 . . . . 33 LEU QD1 . 16849 1 185 . 1 1 33 33 LEU HD12 H 1 -0.848 0.004 . 2 . . . . 33 LEU QD1 . 16849 1 186 . 1 1 33 33 LEU HD13 H 1 -0.848 0.004 . 2 . . . . 33 LEU QD1 . 16849 1 187 . 1 1 33 33 LEU HD21 H 1 0.102 0.002 . 2 . . . . 33 LEU QD2 . 16849 1 188 . 1 1 33 33 LEU HD22 H 1 0.102 0.002 . 2 . . . . 33 LEU QD2 . 16849 1 189 . 1 1 33 33 LEU HD23 H 1 0.102 0.002 . 2 . . . . 33 LEU QD2 . 16849 1 190 . 1 1 33 33 LEU HG H 1 1.263 0.002 . 1 . . . . 33 LEU HG . 16849 1 191 . 1 1 34 34 PRO HA H 1 4.524 0.007 . 1 . . . . 34 PRO HA . 16849 1 192 . 1 1 34 34 PRO HB2 H 1 2.326 0.004 . 2 . . . . 34 PRO HB2 . 16849 1 193 . 1 1 34 34 PRO HB3 H 1 2.481 0.006 . 2 . . . . 34 PRO HB3 . 16849 1 194 . 1 1 34 34 PRO HD2 H 1 4.029 0.001 . 2 . . . . 34 PRO HD2 . 16849 1 195 . 1 1 34 34 PRO HD3 H 1 3.554 0.005 . 2 . . . . 34 PRO HD3 . 16849 1 196 . 1 1 34 34 PRO HG2 H 1 2.654 0.008 . 2 . . . . 34 PRO HG2 . 16849 1 197 . 1 1 34 34 PRO HG3 H 1 2.654 0.008 . 2 . . . . 34 PRO HG3 . 16849 1 198 . 1 1 35 35 ALA H H 1 7.909 0.003 . 1 . . . . 35 ALA HN . 16849 1 199 . 1 1 35 35 ALA HA H 1 4.213 0.002 . 1 . . . . 35 ALA HA . 16849 1 200 . 1 1 35 35 ALA HB1 H 1 1.570 0.000 . 1 . . . . 35 ALA QB . 16849 1 201 . 1 1 35 35 ALA HB2 H 1 1.570 0.000 . 1 . . . . 35 ALA QB . 16849 1 202 . 1 1 35 35 ALA HB3 H 1 1.570 0.000 . 1 . . . . 35 ALA QB . 16849 1 203 . 1 1 36 36 ASP H H 1 8.497 0.001 . 1 . . . . 36 ASP HN . 16849 1 204 . 1 1 36 36 ASP HA H 1 4.858 0.003 . 1 . . . . 36 ASP HA . 16849 1 205 . 1 1 36 36 ASP HB2 H 1 2.783 0.000 . 2 . . . . 36 ASP HB2 . 16849 1 206 . 1 1 36 36 ASP HB3 H 1 3.087 0.003 . 2 . . . . 36 ASP HB3 . 16849 1 207 . 1 1 37 37 TRP H H 1 8.165 0.002 . 1 . . . . 37 TRP HN . 16849 1 208 . 1 1 37 37 TRP HA H 1 4.817 0.003 . 1 . . . . 37 TRP HA . 16849 1 209 . 1 1 37 37 TRP HB2 H 1 3.518 0.002 . 2 . . . . 37 TRP HB2 . 16849 1 210 . 1 1 37 37 TRP HB3 H 1 3.624 0.003 . 2 . . . . 37 TRP HB3 . 16849 1 211 . 1 1 37 37 TRP HD1 H 1 7.668 0.002 . 1 . . . . 37 TRP HD1 . 16849 1 212 . 1 1 37 37 TRP HE1 H 1 11.835 0.001 . 1 . . . . 37 TRP HE1 . 16849 1 213 . 1 1 37 37 TRP HE3 H 1 8.150 0.003 . 1 . . . . 37 TRP HE3 . 16849 1 214 . 1 1 37 37 TRP HH2 H 1 9.587 0.002 . 1 . . . . 37 TRP HH2 . 16849 1 215 . 1 1 37 37 TRP HZ2 H 1 8.120 0.005 . 1 . . . . 37 TRP HZ2 . 16849 1 216 . 1 1 37 37 TRP HZ3 H 1 8.711 0.002 . 1 . . . . 37 TRP HZ3 . 16849 1 217 . 1 1 38 38 VAL H H 1 7.429 0.002 . 1 . . . . 38 VAL HN . 16849 1 218 . 1 1 38 38 VAL HA H 1 6.472 0.002 . 1 . . . . 38 VAL HA . 16849 1 219 . 1 1 38 38 VAL HB H 1 3.425 0.006 . 1 . . . . 38 VAL HB . 16849 1 220 . 1 1 38 38 VAL HG11 H 1 1.577 0.005 . 2 . . . . 38 VAL QG1 . 16849 1 221 . 1 1 38 38 VAL HG12 H 1 1.577 0.005 . 2 . . . . 38 VAL QG1 . 16849 1 222 . 1 1 38 38 VAL HG13 H 1 1.577 0.005 . 2 . . . . 38 VAL QG1 . 16849 1 223 . 1 1 38 38 VAL HG21 H 1 1.318 0.002 . 2 . . . . 38 VAL QG2 . 16849 1 224 . 1 1 38 38 VAL HG22 H 1 1.318 0.002 . 2 . . . . 38 VAL QG2 . 16849 1 225 . 1 1 38 38 VAL HG23 H 1 1.318 0.002 . 2 . . . . 38 VAL QG2 . 16849 1 226 . 1 1 39 39 CYS H H 1 11.767 0.003 . 1 . . . . 39 CYS HN . 16849 1 227 . 1 1 39 39 CYS HB2 H 1 189.410 0.003 . 2 . . . . 39 CYS HB2 . 16849 1 228 . 1 1 39 39 CYS HB3 H 1 167.640 0.003 . 2 . . . . 39 CYS HB3 . 16849 1 229 . 1 1 40 40 PRO HA H 1 5.751 0.000 . 1 . . . . 40 PRO HA . 16849 1 230 . 1 1 40 40 PRO HB2 H 1 0.417 0.007 . 2 . . . . 40 PRO HB2 . 16849 1 231 . 1 1 40 40 PRO HB3 H 1 1.534 0.003 . 2 . . . . 40 PRO HB3 . 16849 1 232 . 1 1 40 40 PRO HD2 H 1 4.460 0.000 . 2 . . . . 40 PRO HD2 . 16849 1 233 . 1 1 40 40 PRO HG2 H 1 -1.721 0.002 . 2 . . . . 40 PRO HG2 . 16849 1 234 . 1 1 40 40 PRO HG3 H 1 1.088 0.007 . 2 . . . . 40 PRO HG3 . 16849 1 235 . 1 1 41 41 VAL H H 1 15.050 0.003 . 1 . . . . 41 VAL HN . 16849 1 236 . 1 1 41 41 VAL HA H 1 5.002 0.001 . 1 . . . . 41 VAL HA . 16849 1 237 . 1 1 41 41 VAL HB H 1 -26.120 0.003 . 1 . . . . 41 VAL HB . 16849 1 238 . 1 1 41 41 VAL HG11 H 1 -1.692 0.003 . 2 . . . . 41 VAL QG1 . 16849 1 239 . 1 1 41 41 VAL HG12 H 1 -1.692 0.003 . 2 . . . . 41 VAL QG1 . 16849 1 240 . 1 1 41 41 VAL HG13 H 1 -1.692 0.003 . 2 . . . . 41 VAL QG1 . 16849 1 241 . 1 1 41 41 VAL HG21 H 1 -7.639 0.003 . 2 . . . . 41 VAL QG2 . 16849 1 242 . 1 1 41 41 VAL HG22 H 1 -7.639 0.003 . 2 . . . . 41 VAL QG2 . 16849 1 243 . 1 1 41 41 VAL HG23 H 1 -7.639 0.003 . 2 . . . . 41 VAL QG2 . 16849 1 244 . 1 1 42 42 CYS HA H 1 8.461 0.003 . 1 . . . . 42 CYS HA . 16849 1 245 . 1 1 42 42 CYS HB2 H 1 362.040 0.003 . 2 . . . . 42 CYS HB2 . 16849 1 246 . 1 1 42 42 CYS HB3 H 1 270.560 0.003 . 2 . . . . 42 CYS HB3 . 16849 1 247 . 1 1 43 43 GLY HA2 H 1 6.946 0.006 . 2 . . . . 43 GLY HA1 . 16849 1 248 . 1 1 43 43 GLY HA3 H 1 6.176 0.007 . 2 . . . . 43 GLY HA2 . 16849 1 249 . 1 1 44 44 ALA HA H 1 2.019 0.003 . 1 . . . . 44 ALA HA . 16849 1 250 . 1 1 44 44 ALA HB1 H 1 -14.040 0.003 . 1 . . . . 44 ALA QB . 16849 1 251 . 1 1 44 44 ALA HB2 H 1 -14.040 0.003 . 1 . . . . 44 ALA QB . 16849 1 252 . 1 1 44 44 ALA HB3 H 1 -14.040 0.003 . 1 . . . . 44 ALA QB . 16849 1 253 . 1 1 45 45 PRO HA H 1 5.165 0.006 . 1 . . . . 45 PRO HA . 16849 1 254 . 1 1 45 45 PRO HB2 H 1 2.043 0.000 . 2 . . . . 45 PRO HB2 . 16849 1 255 . 1 1 45 45 PRO HB3 H 1 1.309 0.007 . 2 . . . . 45 PRO HB3 . 16849 1 256 . 1 1 45 45 PRO HG2 H 1 0.959 0.002 . 2 . . . . 45 PRO HG2 . 16849 1 257 . 1 1 45 45 PRO HG3 H 1 1.040 0.004 . 2 . . . . 45 PRO HG3 . 16849 1 258 . 1 1 46 46 LYS H H 1 8.900 0.003 . 1 . . . . 46 LYS HN . 16849 1 259 . 1 1 46 46 LYS HA H 1 5.447 0.006 . 1 . . . . 46 LYS HA . 16849 1 260 . 1 1 46 46 LYS HB2 H 1 2.591 0.010 . 2 . . . . 46 LYS HB2 . 16849 1 261 . 1 1 46 46 LYS HB3 H 1 2.480 0.003 . 2 . . . . 46 LYS HB3 . 16849 1 262 . 1 1 46 46 LYS HD2 H 1 1.814 0.003 . 2 . . . . 46 LYS HD2 . 16849 1 263 . 1 1 46 46 LYS HD3 H 1 1.814 0.003 . 2 . . . . 46 LYS HD3 . 16849 1 264 . 1 1 46 46 LYS HE2 H 1 2.892 0.006 . 2 . . . . 46 LYS HE2 . 16849 1 265 . 1 1 46 46 LYS HE3 H 1 2.892 0.006 . 2 . . . . 46 LYS HE3 . 16849 1 266 . 1 1 46 46 LYS HG2 H 1 2.031 0.011 . 2 . . . . 46 LYS HG2 . 16849 1 267 . 1 1 46 46 LYS HG3 H 1 2.031 0.011 . 2 . . . . 46 LYS HG3 . 16849 1 268 . 1 1 46 46 LYS HZ1 H 1 8.150 0.001 . 1 . . . . 46 LYS HZ1 . 16849 1 269 . 1 1 46 46 LYS HZ2 H 1 8.150 0.001 . 1 . . . . 46 LYS HZ2 . 16849 1 270 . 1 1 46 46 LYS HZ3 H 1 8.150 0.001 . 1 . . . . 46 LYS HZ2 . 16849 1 271 . 1 1 47 47 SER H H 1 8.079 0.005 . 1 . . . . 47 SER HN . 16849 1 272 . 1 1 47 47 SER HA H 1 4.370 0.000 . 1 . . . . 47 SER HA . 16849 1 273 . 1 1 47 47 SER HB2 H 1 3.787 0.000 . 2 . . . . 47 SER HB2 . 16849 1 274 . 1 1 47 47 SER HB3 H 1 3.849 0.000 . 2 . . . . 47 SER HB3 . 16849 1 275 . 1 1 48 48 GLU H H 1 7.891 0.002 . 1 . . . . 48 GLU HN . 16849 1 276 . 1 1 48 48 GLU HA H 1 3.560 0.001 . 1 . . . . 48 GLU HA . 16849 1 277 . 1 1 48 48 GLU HB2 H 1 -1.470 0.002 . 2 . . . . 48 GLU HB2 . 16849 1 278 . 1 1 48 48 GLU HB3 H 1 -1.633 0.002 . 2 . . . . 48 GLU HB3 . 16849 1 279 . 1 1 48 48 GLU HG2 H 1 -0.674 0.001 . 2 . . . . 48 GLU HG2 . 16849 1 280 . 1 1 48 48 GLU HG3 H 1 0.111 0.003 . 2 . . . . 48 GLU HG3 . 16849 1 281 . 1 1 49 49 PHE H H 1 8.470 0.003 . 1 . . . . 49 PHE HN . 16849 1 282 . 1 1 49 49 PHE HA H 1 6.898 0.001 . 1 . . . . 49 PHE HA . 16849 1 283 . 1 1 49 49 PHE HB2 H 1 5.140 0.004 . 2 . . . . 49 PHE HB2 . 16849 1 284 . 1 1 49 49 PHE HB3 H 1 4.211 0.002 . 2 . . . . 49 PHE HB3 . 16849 1 285 . 1 1 49 49 PHE HD1 H 1 9.756 0.003 . 1 . . . . 49 PHE HD1 . 16849 1 286 . 1 1 49 49 PHE HD2 H 1 9.756 0.003 . 1 . . . . 49 PHE HD2 . 16849 1 287 . 1 1 49 49 PHE HE1 H 1 14.080 0.003 . 1 . . . . 49 PHE HE1 . 16849 1 288 . 1 1 49 49 PHE HZ H 1 20.340 0.003 . 1 . . . . 49 PHE HZ . 16849 1 289 . 1 1 50 50 GLU H H 1 10.109 0.003 . 1 . . . . 50 GLU HN . 16849 1 290 . 1 1 50 50 GLU HA H 1 5.184 0.004 . 1 . . . . 50 GLU HA . 16849 1 291 . 1 1 50 50 GLU HB2 H 1 2.465 0.004 . 2 . . . . 50 GLU HB2 . 16849 1 292 . 1 1 50 50 GLU HB3 H 1 2.386 0.000 . 2 . . . . 50 GLU HB3 . 16849 1 293 . 1 1 50 50 GLU HG2 H 1 2.142 0.004 . 2 . . . . 50 GLU HG2 . 16849 1 294 . 1 1 50 50 GLU HG3 H 1 2.215 0.003 . 2 . . . . 50 GLU HG3 . 16849 1 295 . 1 1 51 51 ALA H H 1 8.919 0.003 . 1 . . . . 51 ALA HN . 16849 1 296 . 1 1 51 51 ALA HA H 1 3.839 0.004 . 1 . . . . 51 ALA HA . 16849 1 297 . 1 1 51 51 ALA HB1 H 1 1.221 0.002 . 1 . . . . 51 ALA QB . 16849 1 298 . 1 1 51 51 ALA HB2 H 1 1.221 0.002 . 1 . . . . 51 ALA QB . 16849 1 299 . 1 1 51 51 ALA HB3 H 1 1.221 0.002 . 1 . . . . 51 ALA QB . 16849 1 300 . 1 1 52 52 ALA H H 1 8.529 0.002 . 1 . . . . 52 ALA HN . 16849 1 301 . 1 1 52 52 ALA HA H 1 4.332 0.001 . 1 . . . . 52 ALA HA . 16849 1 302 . 1 1 52 52 ALA HB1 H 1 1.445 0.000 . 1 . . . . 52 ALA QB . 16849 1 303 . 1 1 52 52 ALA HB2 H 1 1.445 0.000 . 1 . . . . 52 ALA QB . 16849 1 304 . 1 1 52 52 ALA HB3 H 1 1.445 0.000 . 1 . . . . 52 ALA QB . 16849 1 stop_ save_