################################### # 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 30748 _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 TOCSY' . . . 30748 1 2 '2D NOESY' . . . 30748 1 3 '2D 1H-13C HSQC' . . . 30748 1 4 '2D NOESY' . . . 30748 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 1 1 PCA H H 1 7.992 0.003 . . . . . . A 1 PCA H . 30748 1 2 . 1 . 1 1 1 PCA CA C 13 59.366 0.000 . . . . . . A 1 PCA CA . 30748 1 3 . 1 . 1 1 1 PCA HA H 1 4.452 0.000 . . . . . . A 1 PCA HA . 30748 1 4 . 1 . 1 1 1 PCA HB2 H 1 2.114 0.009 . . . . . . A 1 PCA HB2 . 30748 1 5 . 1 . 1 1 1 PCA HB3 H 1 2.114 0.009 . . . . . . A 1 PCA HB3 . 30748 1 6 . 1 . 1 1 1 PCA HG2 H 1 2.571 0.000 . . . . . . A 1 PCA HG2 . 30748 1 7 . 1 . 1 1 1 PCA HG3 H 1 2.438 0.001 . . . . . . A 1 PCA HG3 . 30748 1 8 . 1 . 1 2 2 LYS H H 1 8.628 0.000 . . . . . . A 2 LYS H . 30748 1 9 . 1 . 1 2 2 LYS HA H 1 4.294 0.001 . . . . . . A 2 LYS HA . 30748 1 10 . 1 . 1 2 2 LYS HB2 H 1 1.889 0.009 . . . . . . A 2 LYS HB2 . 30748 1 11 . 1 . 1 2 2 LYS HB3 H 1 1.846 0.008 . . . . . . A 2 LYS HB3 . 30748 1 12 . 1 . 1 2 2 LYS HG2 H 1 1.478 0.010 . . . . . . A 2 LYS HG2 . 30748 1 13 . 1 . 1 2 2 LYS HG3 H 1 1.432 0.000 . . . . . . A 2 LYS HG3 . 30748 1 14 . 1 . 1 2 2 LYS CA C 13 56.082 0.000 . . . . . . A 2 LYS CA . 30748 1 15 . 1 . 1 2 2 LYS CB C 13 32.552 0.000 . . . . . . A 2 LYS CB . 30748 1 16 . 1 . 1 2 2 LYS CG C 13 24.775 0.000 . . . . . . A 2 LYS CG . 30748 1 17 . 1 . 1 3 3 GLU H H 1 9.010 0.004 . . . . . . A 3 GLU H . 30748 1 18 . 1 . 1 3 3 GLU HA H 1 4.175 0.004 . . . . . . A 3 GLU HA . 30748 1 19 . 1 . 1 3 3 GLU HB2 H 1 2.096 0.006 . . . . . . A 3 GLU HB2 . 30748 1 20 . 1 . 1 3 3 GLU HB3 H 1 2.055 0.005 . . . . . . A 3 GLU HB3 . 30748 1 21 . 1 . 1 3 3 GLU HG2 H 1 2.424 0.008 . . . . . . A 3 GLU HG2 . 30748 1 22 . 1 . 1 3 3 GLU HG3 H 1 2.424 0.008 . . . . . . A 3 GLU HG3 . 30748 1 23 . 1 . 1 3 3 GLU CA C 13 57.579 0.000 . . . . . . A 3 GLU CA . 30748 1 24 . 1 . 1 3 3 GLU CB C 13 27.993 0.000 . . . . . . A 3 GLU CB . 30748 1 25 . 1 . 1 3 3 GLU CG C 13 33.918 0.000 . . . . . . A 3 GLU CG . 30748 1 26 . 1 . 1 4 4 THR H H 1 7.913 0.001 . . . . . . A 4 THR H . 30748 1 27 . 1 . 1 4 4 THR HA H 1 3.998 0.000 . . . . . . A 4 THR HA . 30748 1 28 . 1 . 1 4 4 THR HB H 1 4.167 0.000 . . . . . . A 4 THR HB . 30748 1 29 . 1 . 1 4 4 THR HG21 H 1 1.204 0.000 . . . . . . A 4 THR HG21 . 30748 1 30 . 1 . 1 4 4 THR HG22 H 1 1.204 0.000 . . . . . . A 4 THR HG22 . 30748 1 31 . 1 . 1 4 4 THR HG23 H 1 1.204 0.000 . . . . . . A 4 THR HG23 . 30748 1 32 . 1 . 1 4 4 THR CA C 13 64.427 0.000 . . . . . . A 4 THR CA . 30748 1 33 . 1 . 1 4 4 THR CB C 13 45.219 23.538 . . . . . . A 4 THR CB . 30748 1 34 . 1 . 1 5 5 GLU H H 1 7.990 0.000 . . . . . . A 5 GLU H . 30748 1 35 . 1 . 1 5 5 GLU HA H 1 4.217 0.000 . . . . . . A 5 GLU HA . 30748 1 36 . 1 . 1 5 5 GLU HB2 H 1 2.123 0.003 . . . . . . A 5 GLU HB2 . 30748 1 37 . 1 . 1 5 5 GLU HB3 H 1 2.123 0.003 . . . . . . A 5 GLU HB3 . 30748 1 38 . 1 . 1 5 5 GLU HG2 H 1 2.399 0.008 . . . . . . A 5 GLU HG2 . 30748 1 39 . 1 . 1 5 5 GLU HG3 H 1 2.399 0.008 . . . . . . A 5 GLU HG3 . 30748 1 40 . 1 . 1 5 5 GLU CA C 13 56.702 0.000 . . . . . . A 5 GLU CA . 30748 1 41 . 1 . 1 5 5 GLU CB C 13 29.293 0.000 . . . . . . A 5 GLU CB . 30748 1 42 . 1 . 1 5 5 GLU CG C 13 33.726 0.000 . . . . . . A 5 GLU CG . 30748 1 43 . 1 . 1 6 6 ILE H H 1 8.041 0.001 . . . . . . A 6 ILE H . 30748 1 44 . 1 . 1 6 6 ILE HA H 1 3.853 0.000 . . . . . . A 6 ILE HA . 30748 1 45 . 1 . 1 6 6 ILE HB H 1 1.798 0.000 . . . . . . A 6 ILE HB . 30748 1 46 . 1 . 1 6 6 ILE HG12 H 1 1.571 0.000 . . . . . . A 6 ILE HG12 . 30748 1 47 . 1 . 1 6 6 ILE HG13 H 1 1.141 0.000 . . . . . . A 6 ILE HG13 . 30748 1 48 . 1 . 1 6 6 ILE HG21 H 1 0.793 0.015 . . . . . . A 6 ILE HG21 . 30748 1 49 . 1 . 1 6 6 ILE HG22 H 1 0.793 0.015 . . . . . . A 6 ILE HG22 . 30748 1 50 . 1 . 1 6 6 ILE HG23 H 1 0.793 0.015 . . . . . . A 6 ILE HG23 . 30748 1 51 . 1 . 1 6 6 ILE HD11 H 1 0.813 0.004 . . . . . . A 6 ILE HD11 . 30748 1 52 . 1 . 1 6 6 ILE HD12 H 1 0.813 0.004 . . . . . . A 6 ILE HD12 . 30748 1 53 . 1 . 1 6 6 ILE HD13 H 1 0.813 0.004 . . . . . . A 6 ILE HD13 . 30748 1 54 . 1 . 1 6 6 ILE CA C 13 64.106 0.000 . . . . . . A 6 ILE CA . 30748 1 55 . 1 . 1 6 6 ILE CB C 13 37.914 0.000 . . . . . . A 6 ILE CB . 30748 1 56 . 1 . 1 7 7 CYS H H 1 8.101 0.000 . . . . . . A 7 CYS H . 30748 1 57 . 1 . 1 7 7 CYS HA H 1 4.708 0.000 . . . . . . A 7 CYS HA . 30748 1 58 . 1 . 1 7 7 CYS HB2 H 1 3.166 0.006 . . . . . . A 7 CYS HB2 . 30748 1 59 . 1 . 1 7 7 CYS HB3 H 1 2.949 0.000 . . . . . . A 7 CYS HB3 . 30748 1 60 . 1 . 1 7 7 CYS CA C 13 52.862 0.000 . . . . . . A 7 CYS CA . 30748 1 61 . 1 . 1 7 7 CYS CB C 13 41.698 0.000 . . . . . . A 7 CYS CB . 30748 1 62 . 1 . 1 8 8 ARG H H 1 8.399 0.003 . . . . . . A 8 ARG H . 30748 1 63 . 1 . 1 8 8 ARG HA H 1 3.975 0.000 . . . . . . A 8 ARG HA . 30748 1 64 . 1 . 1 8 8 ARG HB2 H 1 1.948 0.000 . . . . . . A 8 ARG HB2 . 30748 1 65 . 1 . 1 8 8 ARG HB3 H 1 1.948 0.000 . . . . . . A 8 ARG HB3 . 30748 1 66 . 1 . 1 8 8 ARG HG2 H 1 1.692 0.001 . . . . . . A 8 ARG HG2 . 30748 1 67 . 1 . 1 8 8 ARG HG3 H 1 1.493 0.000 . . . . . . A 8 ARG HG3 . 30748 1 68 . 1 . 1 8 8 ARG HD2 H 1 3.242 0.000 . . . . . . A 8 ARG HD2 . 30748 1 69 . 1 . 1 8 8 ARG HD3 H 1 3.178 0.006 . . . . . . A 8 ARG HD3 . 30748 1 70 . 1 . 1 8 8 ARG HE H 1 7.485 0.003 . . . . . . A 8 ARG HE . 30748 1 71 . 1 . 1 8 8 ARG CA C 13 58.422 0.000 . . . . . . A 8 ARG CA . 30748 1 72 . 1 . 1 8 8 ARG CB C 13 29.711 0.000 . . . . . . A 8 ARG CB . 30748 1 73 . 1 . 1 8 8 ARG CG C 13 27.198 0.000 . . . . . . A 8 ARG CG . 30748 1 74 . 1 . 1 9 9 GLN H H 1 8.011 0.000 . . . . . . A 9 GLN H . 30748 1 75 . 1 . 1 9 9 GLN HA H 1 4.071 0.006 . . . . . . A 9 GLN HA . 30748 1 76 . 1 . 1 9 9 GLN HB2 H 1 2.213 0.014 . . . . . . A 9 GLN HB2 . 30748 1 77 . 1 . 1 9 9 GLN HB3 H 1 2.213 0.014 . . . . . . A 9 GLN HB3 . 30748 1 78 . 1 . 1 9 9 GLN HG2 H 1 2.549 0.010 . . . . . . A 9 GLN HG2 . 30748 1 79 . 1 . 1 9 9 GLN HG3 H 1 2.420 0.002 . . . . . . A 9 GLN HG3 . 30748 1 80 . 1 . 1 9 9 GLN HE21 H 1 7.407 0.000 . . . . . . A 9 GLN HE21 . 30748 1 81 . 1 . 1 9 9 GLN HE22 H 1 6.797 0.002 . . . . . . A 9 GLN HE22 . 30748 1 82 . 1 . 1 9 9 GLN CA C 13 58.732 0.000 . . . . . . A 9 GLN CA . 30748 1 83 . 1 . 1 9 9 GLN CB C 13 28.435 0.000 . . . . . . A 9 GLN CB . 30748 1 84 . 1 . 1 9 9 GLN CG C 13 33.163 0.000 . . . . . . A 9 GLN CG . 30748 1 85 . 1 . 1 10 10 TRP H H 1 8.517 0.000 . . . . . . A 10 TRP H . 30748 1 86 . 1 . 1 10 10 TRP HA H 1 4.354 0.000 . . . . . . A 10 TRP HA . 30748 1 87 . 1 . 1 10 10 TRP HB2 H 1 3.487 0.000 . . . . . . A 10 TRP HB2 . 30748 1 88 . 1 . 1 10 10 TRP HB3 H 1 3.431 0.000 . . . . . . A 10 TRP HB3 . 30748 1 89 . 1 . 1 10 10 TRP HD1 H 1 7.269 0.001 . . . . . . A 10 TRP HD1 . 30748 1 90 . 1 . 1 10 10 TRP HE3 H 1 7.664 0.000 . . . . . . A 10 TRP HE3 . 30748 1 91 . 1 . 1 10 10 TRP CA C 13 56.117 0.000 . . . . . . A 10 TRP CA . 30748 1 92 . 1 . 1 10 10 TRP CB C 13 29.521 0.000 . . . . . . A 10 TRP CB . 30748 1 93 . 1 . 1 11 11 CYS H H 1 8.632 0.002 . . . . . . A 11 CYS H . 30748 1 94 . 1 . 1 11 11 CYS HA H 1 4.247 0.007 . . . . . . A 11 CYS HA . 30748 1 95 . 1 . 1 11 11 CYS HB2 H 1 3.276 0.000 . . . . . . A 11 CYS HB2 . 30748 1 96 . 1 . 1 11 11 CYS HB3 H 1 2.981 0.000 . . . . . . A 11 CYS HB3 . 30748 1 97 . 1 . 1 11 11 CYS CA C 13 55.515 0.000 . . . . . . A 11 CYS CA . 30748 1 98 . 1 . 1 11 11 CYS CB C 13 41.736 0.000 . . . . . . A 11 CYS CB . 30748 1 99 . 1 . 1 12 12 GLN H H 1 8.044 0.001 . . . . . . A 12 GLN H . 30748 1 100 . 1 . 1 12 12 GLN HA H 1 4.030 0.002 . . . . . . A 12 GLN HA . 30748 1 101 . 1 . 1 12 12 GLN HB2 H 1 2.258 0.003 . . . . . . A 12 GLN HB2 . 30748 1 102 . 1 . 1 12 12 GLN HB3 H 1 2.113 0.007 . . . . . . A 12 GLN HB3 . 30748 1 103 . 1 . 1 12 12 GLN HG2 H 1 2.461 0.001 . . . . . . A 12 GLN HG2 . 30748 1 104 . 1 . 1 12 12 GLN HG3 H 1 2.373 0.004 . . . . . . A 12 GLN HG3 . 30748 1 105 . 1 . 1 12 12 GLN CA C 13 58.388 0.000 . . . . . . A 12 GLN CA . 30748 1 106 . 1 . 1 12 12 GLN CB C 13 28.058 0.000 . . . . . . A 12 GLN CB . 30748 1 107 . 1 . 1 12 12 GLN CG C 13 34.579 0.000 . . . . . . A 12 GLN CG . 30748 1 108 . 1 . 1 13 13 VAL H H 1 7.249 0.000 . . . . . . A 13 VAL H . 30748 1 109 . 1 . 1 13 13 VAL HA H 1 3.877 0.000 . . . . . . A 13 VAL HA . 30748 1 110 . 1 . 1 13 13 VAL HB H 1 2.028 0.000 . . . . . . A 13 VAL HB . 30748 1 111 . 1 . 1 13 13 VAL HG21 H 1 0.827 0.000 . . . . . . A 13 VAL HG21 . 30748 1 112 . 1 . 1 13 13 VAL HG22 H 1 0.827 0.000 . . . . . . A 13 VAL HG22 . 30748 1 113 . 1 . 1 13 13 VAL HG23 H 1 0.827 0.000 . . . . . . A 13 VAL HG23 . 30748 1 114 . 1 . 1 13 13 VAL CA C 13 64.003 0.000 . . . . . . A 13 VAL CA . 30748 1 115 . 1 . 1 13 13 VAL CB C 13 32.053 0.000 . . . . . . A 13 VAL CB . 30748 1 116 . 1 . 1 14 14 MET H H 1 7.909 0.000 . . . . . . A 14 MET H . 30748 1 117 . 1 . 1 14 14 MET HA H 1 4.254 0.000 . . . . . . A 14 MET HA . 30748 1 118 . 1 . 1 14 14 MET HB2 H 1 1.627 0.003 . . . . . . A 14 MET HB2 . 30748 1 119 . 1 . 1 14 14 MET HB3 H 1 1.593 0.000 . . . . . . A 14 MET HB3 . 30748 1 120 . 1 . 1 14 14 MET HG2 H 1 2.268 0.000 . . . . . . A 14 MET HG2 . 30748 1 121 . 1 . 1 14 14 MET HG3 H 1 2.268 0.000 . . . . . . A 14 MET HG3 . 30748 1 122 . 1 . 1 14 14 MET CA C 13 58.762 0.000 . . . . . . A 14 MET CA . 30748 1 123 . 1 . 1 14 14 MET CG C 13 34.824 0.000 . . . . . . A 14 MET CG . 30748 1 124 . 1 . 1 15 15 LYS H H 1 7.882 0.000 . . . . . . A 15 LYS H . 30748 1 125 . 1 . 1 15 15 LYS HA H 1 4.883 0.000 . . . . . . A 15 LYS HA . 30748 1 126 . 1 . 1 15 15 LYS HB2 H 1 1.908 0.004 . . . . . . A 15 LYS HB2 . 30748 1 127 . 1 . 1 15 15 LYS HB3 H 1 1.490 0.000 . . . . . . A 15 LYS HB3 . 30748 1 128 . 1 . 1 15 15 LYS HG2 H 1 1.329 0.000 . . . . . . A 15 LYS HG2 . 30748 1 129 . 1 . 1 15 15 LYS HG3 H 1 1.218 0.000 . . . . . . A 15 LYS HG3 . 30748 1 130 . 1 . 1 15 15 LYS CA C 13 52.466 0.000 . . . . . . A 15 LYS CA . 30748 1 131 . 1 . 1 15 15 LYS CB C 13 31.621 0.000 . . . . . . A 15 LYS CB . 30748 1 132 . 1 . 1 15 15 LYS CG C 13 24.168 0.000 . . . . . . A 15 LYS CG . 30748 1 133 . 1 . 1 16 16 PRO HA H 1 4.448 0.000 . . . . . . A 16 PRO HA . 30748 1 134 . 1 . 1 16 16 PRO HB2 H 1 2.338 0.000 . . . . . . A 16 PRO HB2 . 30748 1 135 . 1 . 1 16 16 PRO HB3 H 1 1.941 0.000 . . . . . . A 16 PRO HB3 . 30748 1 136 . 1 . 1 16 16 PRO HG2 H 1 1.991 0.000 . . . . . . A 16 PRO HG2 . 30748 1 137 . 1 . 1 16 16 PRO HG3 H 1 1.991 0.000 . . . . . . A 16 PRO HG3 . 30748 1 138 . 1 . 1 16 16 PRO HD2 H 1 3.597 0.000 . . . . . . A 16 PRO HD2 . 30748 1 139 . 1 . 1 16 16 PRO HD3 H 1 3.487 0.000 . . . . . . A 16 PRO HD3 . 30748 1 140 . 1 . 1 16 16 PRO CA C 13 63.840 0.000 . . . . . . A 16 PRO CA . 30748 1 141 . 1 . 1 16 16 PRO CB C 13 31.793 0.000 . . . . . . A 16 PRO CB . 30748 1 142 . 1 . 1 16 16 PRO CG C 13 27.167 0.000 . . . . . . A 16 PRO CG . 30748 1 143 . 1 . 1 17 17 GLN H H 1 9.086 0.000 . . . . . . A 17 GLN H . 30748 1 144 . 1 . 1 17 17 GLN HA H 1 4.264 0.000 . . . . . . A 17 GLN HA . 30748 1 145 . 1 . 1 17 17 GLN HB2 H 1 2.085 0.000 . . . . . . A 17 GLN HB2 . 30748 1 146 . 1 . 1 17 17 GLN HB3 H 1 2.085 0.000 . . . . . . A 17 GLN HB3 . 30748 1 147 . 1 . 1 17 17 GLN HG2 H 1 2.476 0.000 . . . . . . A 17 GLN HG2 . 30748 1 148 . 1 . 1 17 17 GLN HG3 H 1 2.412 0.000 . . . . . . A 17 GLN HG3 . 30748 1 149 . 1 . 1 17 17 GLN HE21 H 1 7.596 0.000 . . . . . . A 17 GLN HE21 . 30748 1 150 . 1 . 1 17 17 GLN HE22 H 1 6.889 0.005 . . . . . . A 17 GLN HE22 . 30748 1 151 . 1 . 1 17 17 GLN CA C 13 55.377 0.000 . . . . . . A 17 GLN CA . 30748 1 152 . 1 . 1 17 17 GLN CB C 13 27.130 0.000 . . . . . . A 17 GLN CB . 30748 1 153 . 1 . 1 17 17 GLN CG C 13 31.989 0.000 . . . . . . A 17 GLN CG . 30748 1 154 . 1 . 1 18 18 GLY H H 1 7.946 0.007 . . . . . . A 18 GLY H . 30748 1 155 . 1 . 1 18 18 GLY HA2 H 1 4.161 0.000 . . . . . . A 18 GLY HA2 . 30748 1 156 . 1 . 1 18 18 GLY HA3 H 1 3.784 0.000 . . . . . . A 18 GLY HA3 . 30748 1 157 . 1 . 1 18 18 GLY CA C 13 45.085 0.000 . . . . . . A 18 GLY CA . 30748 1 158 . 1 . 1 19 19 GLY H H 1 8.574 0.000 . . . . . . A 19 GLY H . 30748 1 159 . 1 . 1 19 19 GLY HA2 H 1 4.102 0.008 . . . . . . A 19 GLY HA2 . 30748 1 160 . 1 . 1 19 19 GLY HA3 H 1 3.900 0.000 . . . . . . A 19 GLY HA3 . 30748 1 161 . 1 . 1 19 19 GLY CA C 13 45.749 0.000 . . . . . . A 19 GLY CA . 30748 1 162 . 1 . 1 20 20 GLU H H 1 8.887 0.000 . . . . . . A 20 GLU H . 30748 1 163 . 1 . 1 20 20 GLU HA H 1 4.114 0.000 . . . . . . A 20 GLU HA . 30748 1 164 . 1 . 1 20 20 GLU HB2 H 1 2.122 0.000 . . . . . . A 20 GLU HB2 . 30748 1 165 . 1 . 1 20 20 GLU HB3 H 1 2.052 0.000 . . . . . . A 20 GLU HB3 . 30748 1 166 . 1 . 1 20 20 GLU HG2 H 1 2.411 0.003 . . . . . . A 20 GLU HG2 . 30748 1 167 . 1 . 1 20 20 GLU HG3 H 1 2.411 0.003 . . . . . . A 20 GLU HG3 . 30748 1 168 . 1 . 1 20 20 GLU CA C 13 58.268 0.000 . . . . . . A 20 GLU CA . 30748 1 169 . 1 . 1 20 20 GLU CB C 13 28.405 0.000 . . . . . . A 20 GLU CB . 30748 1 170 . 1 . 1 20 20 GLU CG C 13 33.709 0.000 . . . . . . A 20 GLU CG . 30748 1 171 . 1 . 1 21 21 GLU H H 1 8.915 0.000 . . . . . . A 21 GLU H . 30748 1 172 . 1 . 1 21 21 GLU HA H 1 4.060 0.006 . . . . . . A 21 GLU HA . 30748 1 173 . 1 . 1 21 21 GLU HB2 H 1 2.100 0.003 . . . . . . A 21 GLU HB2 . 30748 1 174 . 1 . 1 21 21 GLU HB3 H 1 1.970 0.000 . . . . . . A 21 GLU HB3 . 30748 1 175 . 1 . 1 21 21 GLU HG2 H 1 2.459 0.000 . . . . . . A 21 GLU HG2 . 30748 1 176 . 1 . 1 21 21 GLU HG3 H 1 2.404 0.008 . . . . . . A 21 GLU HG3 . 30748 1 177 . 1 . 1 21 21 GLU CA C 13 58.440 0.000 . . . . . . A 21 GLU CA . 30748 1 178 . 1 . 1 21 21 GLU CB C 13 27.938 0.000 . . . . . . A 21 GLU CB . 30748 1 179 . 1 . 1 22 22 GLN H H 1 8.106 0.000 . . . . . . A 22 GLN H . 30748 1 180 . 1 . 1 22 22 GLN HA H 1 4.055 0.005 . . . . . . A 22 GLN HA . 30748 1 181 . 1 . 1 22 22 GLN HB2 H 1 2.126 0.014 . . . . . . A 22 GLN HB2 . 30748 1 182 . 1 . 1 22 22 GLN HB3 H 1 2.126 0.014 . . . . . . A 22 GLN HB3 . 30748 1 183 . 1 . 1 22 22 GLN HG2 H 1 2.219 0.007 . . . . . . A 22 GLN HG2 . 30748 1 184 . 1 . 1 22 22 GLN HG3 H 1 2.219 0.007 . . . . . . A 22 GLN HG3 . 30748 1 185 . 1 . 1 22 22 GLN CA C 13 58.526 0.000 . . . . . . A 22 GLN CA . 30748 1 186 . 1 . 1 22 22 GLN CG C 13 34.077 0.000 . . . . . . A 22 GLN CG . 30748 1 187 . 1 . 1 23 23 ARG H H 1 7.962 0.000 . . . . . . A 23 ARG H . 30748 1 188 . 1 . 1 23 23 ARG HA H 1 4.075 0.000 . . . . . . A 23 ARG HA . 30748 1 189 . 1 . 1 23 23 ARG HB2 H 1 1.911 0.007 . . . . . . A 23 ARG HB2 . 30748 1 190 . 1 . 1 23 23 ARG HB3 H 1 1.911 0.007 . . . . . . A 23 ARG HB3 . 30748 1 191 . 1 . 1 23 23 ARG HG2 H 1 1.750 0.008 . . . . . . A 23 ARG HG2 . 30748 1 192 . 1 . 1 23 23 ARG HG3 H 1 1.586 0.000 . . . . . . A 23 ARG HG3 . 30748 1 193 . 1 . 1 23 23 ARG HD2 H 1 3.232 0.009 . . . . . . A 23 ARG HD2 . 30748 1 194 . 1 . 1 23 23 ARG HD3 H 1 3.232 0.009 . . . . . . A 23 ARG HD3 . 30748 1 195 . 1 . 1 23 23 ARG HE H 1 7.451 0.001 . . . . . . A 23 ARG HE . 30748 1 196 . 1 . 1 23 23 ARG CA C 13 58.853 0.000 . . . . . . A 23 ARG CA . 30748 1 197 . 1 . 1 23 23 ARG CB C 13 29.699 0.000 . . . . . . A 23 ARG CB . 30748 1 198 . 1 . 1 23 23 ARG CG C 13 27.319 0.000 . . . . . . A 23 ARG CG . 30748 1 199 . 1 . 1 24 24 ARG H H 1 8.484 0.007 . . . . . . A 24 ARG H . 30748 1 200 . 1 . 1 24 24 ARG HA H 1 4.128 0.004 . . . . . . A 24 ARG HA . 30748 1 201 . 1 . 1 24 24 ARG HB2 H 1 1.902 0.001 . . . . . . A 24 ARG HB2 . 30748 1 202 . 1 . 1 24 24 ARG HB3 H 1 1.902 0.001 . . . . . . A 24 ARG HB3 . 30748 1 203 . 1 . 1 24 24 ARG HG2 H 1 1.761 0.005 . . . . . . A 24 ARG HG2 . 30748 1 204 . 1 . 1 24 24 ARG HG3 H 1 1.632 0.002 . . . . . . A 24 ARG HG3 . 30748 1 205 . 1 . 1 24 24 ARG HD2 H 1 3.215 0.005 . . . . . . A 24 ARG HD2 . 30748 1 206 . 1 . 1 24 24 ARG HD3 H 1 3.215 0.005 . . . . . . A 24 ARG HD3 . 30748 1 207 . 1 . 1 24 24 ARG HE H 1 7.399 0.000 . . . . . . A 24 ARG HE . 30748 1 208 . 1 . 1 24 24 ARG CA C 13 57.614 0.000 . . . . . . A 24 ARG CA . 30748 1 209 . 1 . 1 24 24 ARG CB C 13 28.443 0.000 . . . . . . A 24 ARG CB . 30748 1 210 . 1 . 1 24 24 ARG CG C 13 27.095 0.000 . . . . . . A 24 ARG CG . 30748 1 211 . 1 . 1 25 25 CYS H H 1 7.769 0.001 . . . . . . A 25 CYS H . 30748 1 212 . 1 . 1 25 25 CYS HA H 1 4.299 0.003 . . . . . . A 25 CYS HA . 30748 1 213 . 1 . 1 25 25 CYS HB2 H 1 3.605 0.000 . . . . . . A 25 CYS HB2 . 30748 1 214 . 1 . 1 25 25 CYS HB3 H 1 3.129 0.000 . . . . . . A 25 CYS HB3 . 30748 1 215 . 1 . 1 25 25 CYS CA C 13 56.375 0.000 . . . . . . A 25 CYS CA . 30748 1 216 . 1 . 1 25 25 CYS CB C 13 43.157 0.000 . . . . . . A 25 CYS CB . 30748 1 217 . 1 . 1 26 26 GLN H H 1 8.384 0.003 . . . . . . A 26 GLN H . 30748 1 218 . 1 . 1 26 26 GLN HA H 1 3.744 0.000 . . . . . . A 26 GLN HA . 30748 1 219 . 1 . 1 26 26 GLN HB2 H 1 2.282 0.003 . . . . . . A 26 GLN HB2 . 30748 1 220 . 1 . 1 26 26 GLN HB3 H 1 2.175 0.005 . . . . . . A 26 GLN HB3 . 30748 1 221 . 1 . 1 26 26 GLN HG2 H 1 2.417 0.002 . . . . . . A 26 GLN HG2 . 30748 1 222 . 1 . 1 26 26 GLN HE21 H 1 7.773 0.000 . . . . . . A 26 GLN HE21 . 30748 1 223 . 1 . 1 26 26 GLN CB C 13 28.125 0.000 . . . . . . A 26 GLN CB . 30748 1 224 . 1 . 1 27 27 GLN H H 1 8.069 0.001 . . . . . . A 27 GLN H . 30748 1 225 . 1 . 1 27 27 GLN HA H 1 4.071 0.006 . . . . . . A 27 GLN HA . 30748 1 226 . 1 . 1 27 27 GLN HB2 H 1 2.236 0.000 . . . . . . A 27 GLN HB2 . 30748 1 227 . 1 . 1 27 27 GLN HB3 H 1 2.155 0.006 . . . . . . A 27 GLN HB3 . 30748 1 228 . 1 . 1 27 27 GLN HG2 H 1 2.532 0.000 . . . . . . A 27 GLN HG2 . 30748 1 229 . 1 . 1 27 27 GLN HG3 H 1 2.396 0.003 . . . . . . A 27 GLN HG3 . 30748 1 230 . 1 . 1 27 27 GLN HE21 H 1 7.478 0.009 . . . . . . A 27 GLN HE21 . 30748 1 231 . 1 . 1 27 27 GLN HE22 H 1 6.797 0.000 . . . . . . A 27 GLN HE22 . 30748 1 232 . 1 . 1 27 27 GLN CA C 13 58.546 0.000 . . . . . . A 27 GLN CA . 30748 1 233 . 1 . 1 27 27 GLN CB C 13 28.283 0.000 . . . . . . A 27 GLN CB . 30748 1 234 . 1 . 1 27 27 GLN CG C 13 34.289 0.000 . . . . . . A 27 GLN CG . 30748 1 235 . 1 . 1 28 28 GLU H H 1 8.312 0.000 . . . . . . A 28 GLU H . 30748 1 236 . 1 . 1 28 28 GLU HA H 1 4.055 0.003 . . . . . . A 28 GLU HA . 30748 1 237 . 1 . 1 28 28 GLU HB2 H 1 2.227 0.000 . . . . . . A 28 GLU HB2 . 30748 1 238 . 1 . 1 28 28 GLU HB3 H 1 2.109 0.006 . . . . . . A 28 GLU HB3 . 30748 1 239 . 1 . 1 28 28 GLU HG2 H 1 2.602 0.006 . . . . . . A 28 GLU HG2 . 30748 1 240 . 1 . 1 28 28 GLU HG3 H 1 2.409 0.007 . . . . . . A 28 GLU HG3 . 30748 1 241 . 1 . 1 28 28 GLU CA C 13 58.698 0.000 . . . . . . A 28 GLU CA . 30748 1 242 . 1 . 1 28 28 GLU CB C 13 28.228 0.000 . . . . . . A 28 GLU CB . 30748 1 243 . 1 . 1 28 28 GLU CG C 13 33.189 0.000 . . . . . . A 28 GLU CG . 30748 1 244 . 1 . 1 29 29 CYS H H 1 8.470 0.008 . . . . . . A 29 CYS H . 30748 1 245 . 1 . 1 29 29 CYS HA H 1 4.120 0.000 . . . . . . A 29 CYS HA . 30748 1 246 . 1 . 1 29 29 CYS HB2 H 1 3.327 0.000 . . . . . . A 29 CYS HB2 . 30748 1 247 . 1 . 1 29 29 CYS HB3 H 1 3.153 0.000 . . . . . . A 29 CYS HB3 . 30748 1 248 . 1 . 1 29 29 CYS CA C 13 58.509 0.000 . . . . . . A 29 CYS CA . 30748 1 249 . 1 . 1 29 29 CYS CB C 13 43.119 0.000 . . . . . . A 29 CYS CB . 30748 1 250 . 1 . 1 30 30 GLU H H 1 8.389 0.002 . . . . . . A 30 GLU H . 30748 1 251 . 1 . 1 30 30 GLU HA H 1 3.848 0.000 . . . . . . A 30 GLU HA . 30748 1 252 . 1 . 1 30 30 GLU HB2 H 1 2.171 0.000 . . . . . . A 30 GLU HB2 . 30748 1 253 . 1 . 1 30 30 GLU HB3 H 1 2.094 0.000 . . . . . . A 30 GLU HB3 . 30748 1 254 . 1 . 1 30 30 GLU HG2 H 1 2.690 0.000 . . . . . . A 30 GLU HG2 . 30748 1 255 . 1 . 1 30 30 GLU HG3 H 1 2.235 0.000 . . . . . . A 30 GLU HG3 . 30748 1 256 . 1 . 1 30 30 GLU CB C 13 27.752 0.000 . . . . . . A 30 GLU CB . 30748 1 257 . 1 . 1 30 30 GLU CG C 13 34.242 0.000 . . . . . . A 30 GLU CG . 30748 1 258 . 1 . 1 31 31 GLU H H 1 7.799 0.000 . . . . . . A 31 GLU H . 30748 1 259 . 1 . 1 31 31 GLU HA H 1 4.094 0.000 . . . . . . A 31 GLU HA . 30748 1 260 . 1 . 1 31 31 GLU HB2 H 1 2.179 0.000 . . . . . . A 31 GLU HB2 . 30748 1 261 . 1 . 1 31 31 GLU HB3 H 1 2.179 0.000 . . . . . . A 31 GLU HB3 . 30748 1 262 . 1 . 1 31 31 GLU HG2 H 1 2.596 0.000 . . . . . . A 31 GLU HG2 . 30748 1 263 . 1 . 1 31 31 GLU HG3 H 1 2.490 0.000 . . . . . . A 31 GLU HG3 . 30748 1 264 . 1 . 1 31 31 GLU CA C 13 58.801 0.000 . . . . . . A 31 GLU CA . 30748 1 265 . 1 . 1 31 31 GLU CB C 13 28.070 0.000 . . . . . . A 31 GLU CB . 30748 1 266 . 1 . 1 31 31 GLU CG C 13 33.696 0.000 . . . . . . A 31 GLU CG . 30748 1 267 . 1 . 1 32 32 ARG H H 1 7.690 0.006 . . . . . . A 32 ARG H . 30748 1 268 . 1 . 1 32 32 ARG HA H 1 4.195 0.000 . . . . . . A 32 ARG HA . 30748 1 269 . 1 . 1 32 32 ARG HB2 H 1 1.901 0.000 . . . . . . A 32 ARG HB2 . 30748 1 270 . 1 . 1 32 32 ARG HB3 H 1 1.901 0.000 . . . . . . A 32 ARG HB3 . 30748 1 271 . 1 . 1 32 32 ARG HG2 H 1 1.733 0.000 . . . . . . A 32 ARG HG2 . 30748 1 272 . 1 . 1 32 32 ARG HG3 H 1 1.637 0.004 . . . . . . A 32 ARG HG3 . 30748 1 273 . 1 . 1 32 32 ARG HD2 H 1 3.169 0.000 . . . . . . A 32 ARG HD2 . 30748 1 274 . 1 . 1 32 32 ARG HD3 H 1 3.169 0.000 . . . . . . A 32 ARG HD3 . 30748 1 275 . 1 . 1 32 32 ARG HE H 1 7.184 0.000 . . . . . . A 32 ARG HE . 30748 1 276 . 1 . 1 32 32 ARG CA C 13 57.545 0.000 . . . . . . A 32 ARG CA . 30748 1 277 . 1 . 1 32 32 ARG CB C 13 28.546 0.000 . . . . . . A 32 ARG CB . 30748 1 278 . 1 . 1 32 32 ARG CG C 13 27.233 0.000 . . . . . . A 32 ARG CG . 30748 1 279 . 1 . 1 33 33 LEU H H 1 7.772 0.000 . . . . . . A 33 LEU H . 30748 1 280 . 1 . 1 33 33 LEU HA H 1 4.255 0.000 . . . . . . A 33 LEU HA . 30748 1 281 . 1 . 1 33 33 LEU HB2 H 1 1.681 0.004 . . . . . . A 33 LEU HB2 . 30748 1 282 . 1 . 1 33 33 LEU HB3 H 1 1.547 0.000 . . . . . . A 33 LEU HB3 . 30748 1 283 . 1 . 1 33 33 LEU HD11 H 1 0.818 0.000 . . . . . . A 33 LEU HD11 . 30748 1 284 . 1 . 1 33 33 LEU HD12 H 1 0.818 0.000 . . . . . . A 33 LEU HD12 . 30748 1 285 . 1 . 1 33 33 LEU HD13 H 1 0.818 0.000 . . . . . . A 33 LEU HD13 . 30748 1 286 . 1 . 1 33 33 LEU HD21 H 1 0.762 0.000 . . . . . . A 33 LEU HD21 . 30748 1 287 . 1 . 1 33 33 LEU HD22 H 1 0.762 0.000 . . . . . . A 33 LEU HD22 . 30748 1 288 . 1 . 1 33 33 LEU HD23 H 1 0.762 0.000 . . . . . . A 33 LEU HD23 . 30748 1 289 . 1 . 1 33 33 LEU CA C 13 56.220 0.000 . . . . . . A 33 LEU CA . 30748 1 290 . 1 . 1 34 34 ARG H H 1 7.699 0.000 . . . . . . A 34 ARG H . 30748 1 291 . 1 . 1 34 34 ARG HA H 1 4.295 0.000 . . . . . . A 34 ARG HA . 30748 1 292 . 1 . 1 34 34 ARG HB2 H 1 1.910 0.007 . . . . . . A 34 ARG HB2 . 30748 1 293 . 1 . 1 34 34 ARG HB3 H 1 1.836 0.000 . . . . . . A 34 ARG HB3 . 30748 1 294 . 1 . 1 34 34 ARG HG2 H 1 1.689 0.000 . . . . . . A 34 ARG HG2 . 30748 1 295 . 1 . 1 34 34 ARG HG3 H 1 1.647 0.000 . . . . . . A 34 ARG HG3 . 30748 1 296 . 1 . 1 34 34 ARG HD2 H 1 3.193 0.000 . . . . . . A 34 ARG HD2 . 30748 1 297 . 1 . 1 34 34 ARG HD3 H 1 3.193 0.000 . . . . . . A 34 ARG HD3 . 30748 1 298 . 1 . 1 34 34 ARG HE H 1 7.222 0.003 . . . . . . A 34 ARG HE . 30748 1 299 . 1 . 1 34 34 ARG CA C 13 57.321 0.000 . . . . . . A 34 ARG CA . 30748 1 300 . 1 . 1 34 34 ARG CB C 13 30.416 0.000 . . . . . . A 34 ARG CB . 30748 1 301 . 1 . 1 34 34 ARG CG C 13 26.872 0.000 . . . . . . A 34 ARG CG . 30748 1 302 . 1 . 1 35 35 ASP H H 1 7.917 0.001 . . . . . . A 35 ASP H . 30748 1 303 . 1 . 1 35 35 ASP HA H 1 4.560 0.000 . . . . . . A 35 ASP HA . 30748 1 304 . 1 . 1 35 35 ASP HB2 H 1 2.862 0.000 . . . . . . A 35 ASP HB2 . 30748 1 305 . 1 . 1 35 35 ASP HB3 H 1 2.796 0.000 . . . . . . A 35 ASP HB3 . 30748 1 306 . 1 . 1 35 35 ASP CA C 13 52.862 0.000 . . . . . . A 35 ASP CA . 30748 1 stop_ save_