################################### # 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 31010 _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 TOCSY' . . . 31010 1 2 '2D 1H-1H NOESY' . . . 31010 1 3 '2D 1H-13C HSQC aliphatic' . . . 31010 1 4 '2D 1H-15N HSQC' . . . 31010 1 5 '2D ECOSY' . . . 31010 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 ASN HA H 1 4.341 0.002 . 1 . . . . A 1 ASN HA . 31010 1 2 . 1 . 1 1 1 ASN HB2 H 1 2.966 0.008 . 2 . . . . A 1 ASN HB2 . 31010 1 3 . 1 . 1 1 1 ASN HB3 H 1 2.866 0.000 . 2 . . . . A 1 ASN HB3 . 31010 1 4 . 1 . 1 1 1 ASN CA C 13 52.326 0.000 . 1 . . . . A 1 ASN CA . 31010 1 5 . 1 . 1 1 1 ASN CB C 13 37.568 0.014 . 1 . . . . A 1 ASN CB . 31010 1 6 . 1 . 1 2 2 ALA H H 1 8.655 0.002 . 1 . . . . A 2 ALA H . 31010 1 7 . 1 . 1 2 2 ALA HA H 1 4.642 0.003 . 1 . . . . A 2 ALA HA . 31010 1 8 . 1 . 1 2 2 ALA HB1 H 1 1.374 0.001 . 1 . . . . A 2 ALA HB1 . 31010 1 9 . 1 . 1 2 2 ALA HB2 H 1 1.374 0.001 . 1 . . . . A 2 ALA HB2 . 31010 1 10 . 1 . 1 2 2 ALA HB3 H 1 1.374 0.001 . 1 . . . . A 2 ALA HB3 . 31010 1 11 . 1 . 1 2 2 ALA CA C 13 50.684 0.000 . 1 . . . . A 2 ALA CA . 31010 1 12 . 1 . 1 2 2 ALA CB C 13 18.005 0.000 . 1 . . . . A 2 ALA CB . 31010 1 13 . 1 . 1 2 2 ALA N N 15 125.602 0.000 . 1 . . . . A 2 ALA N . 31010 1 14 . 1 . 1 3 3 PRO HA H 1 4.366 0.002 . 1 . . . . A 3 PRO HA . 31010 1 15 . 1 . 1 3 3 PRO HB2 H 1 2.221 0.003 . 2 . . . . A 3 PRO HB2 . 31010 1 16 . 1 . 1 3 3 PRO HB3 H 1 1.769 0.006 . 2 . . . . A 3 PRO HB3 . 31010 1 17 . 1 . 1 3 3 PRO HG2 H 1 2.005 0.001 . 2 . . . . A 3 PRO HG2 . 31010 1 18 . 1 . 1 3 3 PRO HG3 H 1 2.005 0.001 . 2 . . . . A 3 PRO HG3 . 31010 1 19 . 1 . 1 3 3 PRO HD2 H 1 3.782 0.001 . 2 . . . . A 3 PRO HD2 . 31010 1 20 . 1 . 1 3 3 PRO HD3 H 1 3.632 0.002 . 2 . . . . A 3 PRO HD3 . 31010 1 21 . 1 . 1 3 3 PRO CA C 13 63.078 0.000 . 1 . . . . A 3 PRO CA . 31010 1 22 . 1 . 1 3 3 PRO CB C 13 32.065 0.001 . 1 . . . . A 3 PRO CB . 31010 1 23 . 1 . 1 3 3 PRO CG C 13 27.453 0.000 . 1 . . . . A 3 PRO CG . 31010 1 24 . 1 . 1 3 3 PRO CD C 13 50.463 0.006 . 1 . . . . A 3 PRO CD . 31010 1 25 . 1 . 1 4 4 GLU H H 1 8.344 0.001 . 1 . . . . A 4 GLU H . 31010 1 26 . 1 . 1 4 4 GLU HA H 1 4.274 0.002 . 1 . . . . A 4 GLU HA . 31010 1 27 . 1 . 1 4 4 GLU HB2 H 1 1.954 0.005 . 2 . . . . A 4 GLU HB2 . 31010 1 28 . 1 . 1 4 4 GLU HB3 H 1 1.901 0.003 . 2 . . . . A 4 GLU HB3 . 31010 1 29 . 1 . 1 4 4 GLU HG2 H 1 2.356 0.005 . 2 . . . . A 4 GLU HG2 . 31010 1 30 . 1 . 1 4 4 GLU HG3 H 1 2.261 0.003 . 2 . . . . A 4 GLU HG3 . 31010 1 31 . 1 . 1 4 4 GLU CA C 13 55.866 0.000 . 1 . . . . A 4 GLU CA . 31010 1 32 . 1 . 1 4 4 GLU CB C 13 29.247 0.005 . 1 . . . . A 4 GLU CB . 31010 1 33 . 1 . 1 4 4 GLU CG C 13 32.943 0.014 . 1 . . . . A 4 GLU CG . 31010 1 34 . 1 . 1 4 4 GLU N N 15 120.431 0.000 . 1 . . . . A 4 GLU N . 31010 1 35 . 1 . 1 5 5 PHE H H 1 8.204 0.001 . 1 . . . . A 5 PHE H . 31010 1 36 . 1 . 1 5 5 PHE HA H 1 4.885 0.008 . 1 . . . . A 5 PHE HA . 31010 1 37 . 1 . 1 5 5 PHE HB2 H 1 3.064 0.003 . 2 . . . . A 5 PHE HB2 . 31010 1 38 . 1 . 1 5 5 PHE HB3 H 1 2.925 0.005 . 2 . . . . A 5 PHE HB3 . 31010 1 39 . 1 . 1 5 5 PHE HD1 H 1 7.127 0.007 . 3 . . . . A 5 PHE HD1 . 31010 1 40 . 1 . 1 5 5 PHE HD2 H 1 7.127 0.007 . 3 . . . . A 5 PHE HD2 . 31010 1 41 . 1 . 1 5 5 PHE HE1 H 1 7.227 0.002 . 3 . . . . A 5 PHE HE1 . 31010 1 42 . 1 . 1 5 5 PHE HE2 H 1 7.227 0.002 . 3 . . . . A 5 PHE HE2 . 31010 1 43 . 1 . 1 5 5 PHE CA C 13 57.045 0.000 . 1 . . . . A 5 PHE CA . 31010 1 44 . 1 . 1 5 5 PHE CB C 13 40.208 0.035 . 1 . . . . A 5 PHE CB . 31010 1 45 . 1 . 1 6 6 THR H H 1 8.242 0.003 . 1 . . . . A 6 THR H . 31010 1 46 . 1 . 1 6 6 THR HA H 1 4.321 0.002 . 1 . . . . A 6 THR HA . 31010 1 47 . 1 . 1 6 6 THR HB H 1 3.893 0.013 . 1 . . . . A 6 THR HB . 31010 1 48 . 1 . 1 6 6 THR HG21 H 1 0.930 0.001 . 1 . . . . A 6 THR HG21 . 31010 1 49 . 1 . 1 6 6 THR HG22 H 1 0.930 0.001 . 1 . . . . A 6 THR HG22 . 31010 1 50 . 1 . 1 6 6 THR HG23 H 1 0.930 0.001 . 1 . . . . A 6 THR HG23 . 31010 1 51 . 1 . 1 6 6 THR CA C 13 61.657 0.000 . 1 . . . . A 6 THR CA . 31010 1 52 . 1 . 1 6 6 THR CB C 13 70.076 0.000 . 1 . . . . A 6 THR CB . 31010 1 53 . 1 . 1 6 6 THR CG2 C 13 20.932 0.000 . 1 . . . . A 6 THR CG2 . 31010 1 54 . 1 . 1 6 6 THR N N 15 116.899 0.000 . 1 . . . . A 6 THR N . 31010 1 55 . 1 . 1 7 7 GLN H H 1 8.489 0.002 . 1 . . . . A 7 GLN H . 31010 1 56 . 1 . 1 7 7 GLN HA H 1 4.373 0.001 . 1 . . . . A 7 GLN HA . 31010 1 57 . 1 . 1 7 7 GLN HB2 H 1 2.118 0.002 . 2 . . . . A 7 GLN HB2 . 31010 1 58 . 1 . 1 7 7 GLN HB3 H 1 1.997 0.006 . 2 . . . . A 7 GLN HB3 . 31010 1 59 . 1 . 1 7 7 GLN HG2 H 1 2.336 0.003 . 2 . . . . A 7 GLN HG2 . 31010 1 60 . 1 . 1 7 7 GLN HG3 H 1 2.336 0.003 . 2 . . . . A 7 GLN HG3 . 31010 1 61 . 1 . 1 7 7 GLN CA C 13 56.155 0.000 . 1 . . . . A 7 GLN CA . 31010 1 62 . 1 . 1 7 7 GLN CB C 13 29.055 0.001 . 1 . . . . A 7 GLN CB . 31010 1 63 . 1 . 1 7 7 GLN CG C 13 33.911 0.000 . 1 . . . . A 7 GLN CG . 31010 1 64 . 1 . 1 7 7 GLN N N 15 124.408 0.000 . 1 . . . . A 7 GLN N . 31010 1 65 . 1 . 1 8 8 SER H H 1 8.204 0.001 . 1 . . . . A 8 SER H . 31010 1 66 . 1 . 1 8 8 SER HA H 1 4.502 0.004 . 1 . . . . A 8 SER HA . 31010 1 67 . 1 . 1 8 8 SER HB2 H 1 3.769 0.005 . 2 . . . . A 8 SER HB2 . 31010 1 68 . 1 . 1 8 8 SER HB3 H 1 3.644 0.008 . 2 . . . . A 8 SER HB3 . 31010 1 69 . 1 . 1 8 8 SER CA C 13 57.943 0.000 . 1 . . . . A 8 SER CA . 31010 1 70 . 1 . 1 8 8 SER CB C 13 64.235 0.009 . 1 . . . . A 8 SER CB . 31010 1 71 . 1 . 1 9 9 VAL H H 1 8.106 0.001 . 1 . . . . A 9 VAL H . 31010 1 72 . 1 . 1 9 9 VAL HA H 1 4.226 0.004 . 1 . . . . A 9 VAL HA . 31010 1 73 . 1 . 1 9 9 VAL HB H 1 2.062 0.002 . 1 . . . . A 9 VAL HB . 31010 1 74 . 1 . 1 9 9 VAL HG11 H 1 0.940 0.010 . 2 . . . . A 9 VAL HG11 . 31010 1 75 . 1 . 1 9 9 VAL HG12 H 1 0.940 0.010 . 2 . . . . A 9 VAL HG12 . 31010 1 76 . 1 . 1 9 9 VAL HG13 H 1 0.940 0.010 . 2 . . . . A 9 VAL HG13 . 31010 1 77 . 1 . 1 9 9 VAL HG21 H 1 0.935 0.007 . 2 . . . . A 9 VAL HG21 . 31010 1 78 . 1 . 1 9 9 VAL HG22 H 1 0.935 0.007 . 2 . . . . A 9 VAL HG22 . 31010 1 79 . 1 . 1 9 9 VAL HG23 H 1 0.935 0.007 . 2 . . . . A 9 VAL HG23 . 31010 1 80 . 1 . 1 9 9 VAL CA C 13 62.580 0.000 . 1 . . . . A 9 VAL CA . 31010 1 81 . 1 . 1 9 9 VAL CB C 13 32.389 0.000 . 1 . . . . A 9 VAL CB . 31010 1 82 . 1 . 1 9 9 VAL CG1 C 13 20.766 0.000 . 2 . . . . A 9 VAL CG1 . 31010 1 83 . 1 . 1 9 9 VAL CG2 C 13 21.132 0.000 . 2 . . . . A 9 VAL CG2 . 31010 1 84 . 1 . 1 9 9 VAL N N 15 114.820 0.000 . 1 . . . . A 9 VAL N . 31010 1 85 . 1 . 1 10 10 CYS H H 1 7.682 0.003 . 1 . . . . A 10 CYS H . 31010 1 86 . 1 . 1 10 10 CYS HA H 1 4.797 0.004 . 1 . . . . A 10 CYS HA . 31010 1 87 . 1 . 1 10 10 CYS HB2 H 1 3.095 0.009 . 2 . . . . A 10 CYS HB2 . 31010 1 88 . 1 . 1 10 10 CYS HB3 H 1 3.005 0.007 . 2 . . . . A 10 CYS HB3 . 31010 1 89 . 1 . 1 10 10 CYS CA C 13 53.424 0.000 . 1 . . . . A 10 CYS CA . 31010 1 90 . 1 . 1 10 10 CYS CB C 13 44.991 0.000 . 1 . . . . A 10 CYS CB . 31010 1 91 . 1 . 1 10 10 CYS N N 15 117.254 0.000 . 1 . . . . A 10 CYS N . 31010 1 92 . 1 . 1 11 11 GLU H H 1 9.425 0.004 . 1 . . . . A 11 GLU H . 31010 1 93 . 1 . 1 11 11 GLU HA H 1 4.541 0.003 . 1 . . . . A 11 GLU HA . 31010 1 94 . 1 . 1 11 11 GLU HB2 H 1 2.142 0.003 . 2 . . . . A 11 GLU HB2 . 31010 1 95 . 1 . 1 11 11 GLU HB3 H 1 1.984 0.004 . 2 . . . . A 11 GLU HB3 . 31010 1 96 . 1 . 1 11 11 GLU HG2 H 1 2.442 0.002 . 2 . . . . A 11 GLU HG2 . 31010 1 97 . 1 . 1 11 11 GLU HG3 H 1 2.442 0.002 . 2 . . . . A 11 GLU HG3 . 31010 1 98 . 1 . 1 11 11 GLU CA C 13 56.013 0.000 . 1 . . . . A 11 GLU CA . 31010 1 99 . 1 . 1 11 11 GLU CB C 13 30.863 0.016 . 1 . . . . A 11 GLU CB . 31010 1 100 . 1 . 1 11 11 GLU CG C 13 33.147 0.000 . 1 . . . . A 11 GLU CG . 31010 1 101 . 1 . 1 11 11 GLU N N 15 117.215 0.000 . 1 . . . . A 11 GLU N . 31010 1 102 . 1 . 1 12 12 ARG H H 1 8.135 0.001 . 1 . . . . A 12 ARG H . 31010 1 103 . 1 . 1 12 12 ARG HA H 1 4.747 0.007 . 1 . . . . A 12 ARG HA . 31010 1 104 . 1 . 1 12 12 ARG HB2 H 1 2.034 0.002 . 2 . . . . A 12 ARG HB2 . 31010 1 105 . 1 . 1 12 12 ARG HB3 H 1 1.794 0.002 . 2 . . . . A 12 ARG HB3 . 31010 1 106 . 1 . 1 12 12 ARG HG2 H 1 1.674 0.001 . 2 . . . . A 12 ARG HG2 . 31010 1 107 . 1 . 1 12 12 ARG HG3 H 1 1.496 0.002 . 2 . . . . A 12 ARG HG3 . 31010 1 108 . 1 . 1 12 12 ARG HD2 H 1 3.187 0.001 . 2 . . . . A 12 ARG HD2 . 31010 1 109 . 1 . 1 12 12 ARG HD3 H 1 3.187 0.001 . 2 . . . . A 12 ARG HD3 . 31010 1 110 . 1 . 1 12 12 ARG HE H 1 7.226 0.001 . 1 . . . . A 12 ARG HE . 31010 1 111 . 1 . 1 12 12 ARG CA C 13 53.647 0.000 . 1 . . . . A 12 ARG CA . 31010 1 112 . 1 . 1 12 12 ARG CB C 13 32.585 0.000 . 1 . . . . A 12 ARG CB . 31010 1 113 . 1 . 1 12 12 ARG CG C 13 25.927 0.003 . 1 . . . . A 12 ARG CG . 31010 1 114 . 1 . 1 12 12 ARG CD C 13 43.247 0.000 . 1 . . . . A 12 ARG CD . 31010 1 115 . 1 . 1 12 12 ARG N N 15 117.295 0.000 . 1 . . . . A 12 ARG N . 31010 1 116 . 1 . 1 13 13 ASN H H 1 9.326 0.003 . 1 . . . . A 13 ASN H . 31010 1 117 . 1 . 1 13 13 ASN HA H 1 4.219 0.002 . 1 . . . . A 13 ASN HA . 31010 1 118 . 1 . 1 13 13 ASN HB2 H 1 3.168 0.005 . 2 . . . . A 13 ASN HB2 . 31010 1 119 . 1 . 1 13 13 ASN HB3 H 1 2.889 0.001 . 2 . . . . A 13 ASN HB3 . 31010 1 120 . 1 . 1 13 13 ASN CA C 13 57.379 0.000 . 1 . . . . A 13 ASN CA . 31010 1 121 . 1 . 1 13 13 ASN CB C 13 36.784 0.029 . 1 . . . . A 13 ASN CB . 31010 1 122 . 1 . 1 13 13 ASN N N 15 122.813 0.000 . 1 . . . . A 13 ASN N . 31010 1 123 . 1 . 1 14 14 SER H H 1 8.644 0.002 . 1 . . . . A 14 SER H . 31010 1 124 . 1 . 1 14 14 SER HA H 1 4.195 0.004 . 1 . . . . A 14 SER HA . 31010 1 125 . 1 . 1 14 14 SER HB2 H 1 4.054 0.003 . 2 . . . . A 14 SER HB2 . 31010 1 126 . 1 . 1 14 14 SER HB3 H 1 3.889 0.003 . 2 . . . . A 14 SER HB3 . 31010 1 127 . 1 . 1 14 14 SER CA C 13 60.712 0.000 . 1 . . . . A 14 SER CA . 31010 1 128 . 1 . 1 14 14 SER CB C 13 62.080 0.004 . 1 . . . . A 14 SER CB . 31010 1 129 . 1 . 1 14 14 SER N N 15 113.366 0.000 . 1 . . . . A 14 SER N . 31010 1 130 . 1 . 1 15 15 ASP H H 1 7.723 0.001 . 1 . . . . A 15 ASP H . 31010 1 131 . 1 . 1 15 15 ASP HA H 1 4.596 0.003 . 1 . . . . A 15 ASP HA . 31010 1 132 . 1 . 1 15 15 ASP HB2 H 1 3.130 0.002 . 2 . . . . A 15 ASP HB2 . 31010 1 133 . 1 . 1 15 15 ASP HB3 H 1 3.130 0.002 . 2 . . . . A 15 ASP HB3 . 31010 1 134 . 1 . 1 15 15 ASP CA C 13 56.982 0.000 . 1 . . . . A 15 ASP CA . 31010 1 135 . 1 . 1 15 15 ASP CB C 13 41.185 0.000 . 1 . . . . A 15 ASP CB . 31010 1 136 . 1 . 1 15 15 ASP N N 15 123.677 0.000 . 1 . . . . A 15 ASP N . 31010 1 137 . 1 . 1 16 16 CYS H H 1 8.105 0.002 . 1 . . . . A 16 CYS H . 31010 1 138 . 1 . 1 16 16 CYS HA H 1 5.057 0.003 . 1 . . . . A 16 CYS HA . 31010 1 139 . 1 . 1 16 16 CYS HB2 H 1 3.312 0.004 . 2 . . . . A 16 CYS HB2 . 31010 1 140 . 1 . 1 16 16 CYS HB3 H 1 2.945 0.001 . 2 . . . . A 16 CYS HB3 . 31010 1 141 . 1 . 1 16 16 CYS CA C 13 53.653 0.000 . 1 . . . . A 16 CYS CA . 31010 1 142 . 1 . 1 16 16 CYS CB C 13 37.471 0.000 . 1 . . . . A 16 CYS CB . 31010 1 143 . 1 . 1 16 16 CYS N N 15 121.210 0.000 . 1 . . . . A 16 CYS N . 31010 1 144 . 1 . 1 17 17 ASP H H 1 7.879 0.000 . 1 . . . . A 17 ASP H . 31010 1 145 . 1 . 1 17 17 ASP HA H 1 4.254 0.004 . 1 . . . . A 17 ASP HA . 31010 1 146 . 1 . 1 17 17 ASP HB2 H 1 2.962 0.004 . 2 . . . . A 17 ASP HB2 . 31010 1 147 . 1 . 1 17 17 ASP HB3 H 1 2.597 0.003 . 2 . . . . A 17 ASP HB3 . 31010 1 148 . 1 . 1 17 17 ASP CA C 13 57.317 0.000 . 1 . . . . A 17 ASP CA . 31010 1 149 . 1 . 1 17 17 ASP CB C 13 39.330 0.010 . 1 . . . . A 17 ASP CB . 31010 1 150 . 1 . 1 17 17 ASP N N 15 124.999 0.000 . 1 . . . . A 17 ASP N . 31010 1 151 . 1 . 1 18 18 HIS H H 1 8.541 0.001 . 1 . . . . A 18 HIS H . 31010 1 152 . 1 . 1 18 18 HIS HA H 1 4.379 0.001 . 1 . . . . A 18 HIS HA . 31010 1 153 . 1 . 1 18 18 HIS HB2 H 1 3.219 0.005 . 2 . . . . A 18 HIS HB2 . 31010 1 154 . 1 . 1 18 18 HIS HB3 H 1 3.024 0.007 . 2 . . . . A 18 HIS HB3 . 31010 1 155 . 1 . 1 18 18 HIS HD2 H 1 6.992 0.001 . 1 . . . . A 18 HIS HD2 . 31010 1 156 . 1 . 1 18 18 HIS HE1 H 1 8.356 0.000 . 1 . . . . A 18 HIS HE1 . 31010 1 157 . 1 . 1 18 18 HIS CA C 13 58.028 0.000 . 1 . . . . A 18 HIS CA . 31010 1 158 . 1 . 1 18 18 HIS CB C 13 27.239 0.008 . 1 . . . . A 18 HIS CB . 31010 1 159 . 1 . 1 18 18 HIS N N 15 117.416 0.000 . 1 . . . . A 18 HIS N . 31010 1 160 . 1 . 1 19 19 PHE H H 1 7.393 0.002 . 1 . . . . A 19 PHE H . 31010 1 161 . 1 . 1 19 19 PHE HA H 1 4.513 0.003 . 1 . . . . A 19 PHE HA . 31010 1 162 . 1 . 1 19 19 PHE HB2 H 1 3.149 0.006 . 2 . . . . A 19 PHE HB2 . 31010 1 163 . 1 . 1 19 19 PHE HB3 H 1 3.039 0.002 . 2 . . . . A 19 PHE HB3 . 31010 1 164 . 1 . 1 19 19 PHE HD1 H 1 7.238 0.003 . 3 . . . . A 19 PHE HD1 . 31010 1 165 . 1 . 1 19 19 PHE HD2 H 1 7.238 0.003 . 3 . . . . A 19 PHE HD2 . 31010 1 166 . 1 . 1 19 19 PHE HE1 H 1 7.412 0.002 . 3 . . . . A 19 PHE HE1 . 31010 1 167 . 1 . 1 19 19 PHE HE2 H 1 7.412 0.002 . 3 . . . . A 19 PHE HE2 . 31010 1 168 . 1 . 1 19 19 PHE CA C 13 59.244 0.000 . 1 . . . . A 19 PHE CA . 31010 1 169 . 1 . 1 19 19 PHE CB C 13 40.329 0.015 . 1 . . . . A 19 PHE CB . 31010 1 170 . 1 . 1 19 19 PHE N N 15 116.455 0.000 . 1 . . . . A 19 PHE N . 31010 1 171 . 1 . 1 20 20 CYS H H 1 7.608 0.001 . 1 . . . . A 20 CYS H . 31010 1 172 . 1 . 1 20 20 CYS HA H 1 4.814 0.012 . 1 . . . . A 20 CYS HA . 31010 1 173 . 1 . 1 20 20 CYS HB2 H 1 2.459 0.004 . 2 . . . . A 20 CYS HB2 . 31010 1 174 . 1 . 1 20 20 CYS HB3 H 1 3.153 0.004 . 2 . . . . A 20 CYS HB3 . 31010 1 175 . 1 . 1 20 20 CYS CA C 13 54.012 0.000 . 1 . . . . A 20 CYS CA . 31010 1 176 . 1 . 1 20 20 CYS CB C 13 40.305 0.024 . 1 . . . . A 20 CYS CB . 31010 1 177 . 1 . 1 20 20 CYS N N 15 114.018 0.000 . 1 . . . . A 20 CYS N . 31010 1 178 . 1 . 1 21 21 GLY H H 1 8.389 0.001 . 1 . . . . A 21 GLY H . 31010 1 179 . 1 . 1 21 21 GLY HA2 H 1 4.432 0.003 . 2 . . . . A 21 GLY HA2 . 31010 1 180 . 1 . 1 21 21 GLY HA3 H 1 3.773 0.005 . 2 . . . . A 21 GLY HA3 . 31010 1 181 . 1 . 1 21 21 GLY CA C 13 44.252 0.004 . 1 . . . . A 21 GLY CA . 31010 1 182 . 1 . 1 21 21 GLY N N 15 111.050 0.000 . 1 . . . . A 21 GLY N . 31010 1 183 . 1 . 1 22 22 GLU H H 1 8.448 0.002 . 1 . . . . A 22 GLU H . 31010 1 184 . 1 . 1 22 22 GLU HA H 1 3.965 0.002 . 1 . . . . A 22 GLU HA . 31010 1 185 . 1 . 1 22 22 GLU HB2 H 1 2.012 0.001 . 2 . . . . A 22 GLU HB2 . 31010 1 186 . 1 . 1 22 22 GLU HB3 H 1 2.012 0.001 . 2 . . . . A 22 GLU HB3 . 31010 1 187 . 1 . 1 22 22 GLU HG2 H 1 2.450 0.004 . 2 . . . . A 22 GLU HG2 . 31010 1 188 . 1 . 1 22 22 GLU HG3 H 1 2.364 0.001 . 2 . . . . A 22 GLU HG3 . 31010 1 189 . 1 . 1 22 22 GLU CA C 13 57.385 0.000 . 1 . . . . A 22 GLU CA . 31010 1 190 . 1 . 1 22 22 GLU CB C 13 28.085 0.000 . 1 . . . . A 22 GLU CB . 31010 1 191 . 1 . 1 22 22 GLU N N 15 121.807 0.000 . 1 . . . . A 22 GLU N . 31010 1 192 . 1 . 1 23 23 GLY H H 1 8.510 0.002 . 1 . . . . A 23 GLY H . 31010 1 193 . 1 . 1 23 23 GLY HA2 H 1 3.886 0.002 . 2 . . . . A 23 GLY HA2 . 31010 1 194 . 1 . 1 23 23 GLY HA3 H 1 3.724 0.003 . 2 . . . . A 23 GLY HA3 . 31010 1 195 . 1 . 1 23 23 GLY CA C 13 45.184 0.014 . 1 . . . . A 23 GLY CA . 31010 1 196 . 1 . 1 23 23 GLY N N 15 112.565 0.000 . 1 . . . . A 23 GLY N . 31010 1 197 . 1 . 1 24 24 PHE H H 1 7.955 0.001 . 1 . . . . A 24 PHE H . 31010 1 198 . 1 . 1 24 24 PHE HA H 1 4.840 0.012 . 1 . . . . A 24 PHE HA . 31010 1 199 . 1 . 1 24 24 PHE HB2 H 1 3.352 0.005 . 2 . . . . A 24 PHE HB2 . 31010 1 200 . 1 . 1 24 24 PHE HB3 H 1 2.644 0.003 . 2 . . . . A 24 PHE HB3 . 31010 1 201 . 1 . 1 24 24 PHE HD1 H 1 7.147 0.001 . 3 . . . . A 24 PHE HD1 . 31010 1 202 . 1 . 1 24 24 PHE HD2 H 1 7.147 0.001 . 3 . . . . A 24 PHE HD2 . 31010 1 203 . 1 . 1 24 24 PHE HE1 H 1 7.341 0.002 . 3 . . . . A 24 PHE HE1 . 31010 1 204 . 1 . 1 24 24 PHE HE2 H 1 7.341 0.002 . 3 . . . . A 24 PHE HE2 . 31010 1 205 . 1 . 1 24 24 PHE CA C 13 57.321 0.000 . 1 . . . . A 24 PHE CA . 31010 1 206 . 1 . 1 24 24 PHE CB C 13 40.212 0.006 . 1 . . . . A 24 PHE CB . 31010 1 207 . 1 . 1 24 24 PHE N N 15 117.247 0.000 . 1 . . . . A 24 PHE N . 31010 1 208 . 1 . 1 25 25 GLY H H 1 8.594 0.001 . 1 . . . . A 25 GLY H . 31010 1 209 . 1 . 1 25 25 GLY HA2 H 1 4.578 0.003 . 2 . . . . A 25 GLY HA2 . 31010 1 210 . 1 . 1 25 25 GLY HA3 H 1 3.470 0.001 . 2 . . . . A 25 GLY HA3 . 31010 1 211 . 1 . 1 25 25 GLY CA C 13 46.238 0.014 . 1 . . . . A 25 GLY CA . 31010 1 212 . 1 . 1 25 25 GLY N N 15 109.025 0.000 . 1 . . . . A 25 GLY N . 31010 1 213 . 1 . 1 26 26 HIS H H 1 8.717 0.003 . 1 . . . . A 26 HIS H . 31010 1 214 . 1 . 1 26 26 HIS HA H 1 4.666 0.004 . 1 . . . . A 26 HIS HA . 31010 1 215 . 1 . 1 26 26 HIS HB2 H 1 3.073 0.005 . 2 . . . . A 26 HIS HB2 . 31010 1 216 . 1 . 1 26 26 HIS HB3 H 1 2.961 0.007 . 2 . . . . A 26 HIS HB3 . 31010 1 217 . 1 . 1 26 26 HIS HD2 H 1 7.297 0.001 . 1 . . . . A 26 HIS HD2 . 31010 1 218 . 1 . 1 26 26 HIS HE1 H 1 8.636 0.000 . 1 . . . . A 26 HIS HE1 . 31010 1 219 . 1 . 1 26 26 HIS CA C 13 53.565 0.000 . 1 . . . . A 26 HIS CA . 31010 1 220 . 1 . 1 26 26 HIS CB C 13 30.731 0.016 . 1 . . . . A 26 HIS CB . 31010 1 221 . 1 . 1 26 26 HIS N N 15 120.073 0.000 . 1 . . . . A 26 HIS N . 31010 1 222 . 1 . 1 27 27 CYS H H 1 9.110 0.003 . 1 . . . . A 27 CYS H . 31010 1 223 . 1 . 1 27 27 CYS HA H 1 5.022 0.003 . 1 . . . . A 27 CYS HA . 31010 1 224 . 1 . 1 27 27 CYS HB2 H 1 2.809 0.003 . 2 . . . . A 27 CYS HB2 . 31010 1 225 . 1 . 1 27 27 CYS HB3 H 1 2.632 0.003 . 2 . . . . A 27 CYS HB3 . 31010 1 226 . 1 . 1 27 27 CYS CA C 13 55.141 0.000 . 1 . . . . A 27 CYS CA . 31010 1 227 . 1 . 1 27 27 CYS CB C 13 38.004 0.021 . 1 . . . . A 27 CYS CB . 31010 1 228 . 1 . 1 27 27 CYS N N 15 125.101 0.000 . 1 . . . . A 27 CYS N . 31010 1 229 . 1 . 1 28 28 ILE H H 1 9.250 0.005 . 1 . . . . A 28 ILE H . 31010 1 230 . 1 . 1 28 28 ILE HA H 1 4.079 0.004 . 1 . . . . A 28 ILE HA . 31010 1 231 . 1 . 1 28 28 ILE HB H 1 1.502 0.009 . 1 . . . . A 28 ILE HB . 31010 1 232 . 1 . 1 28 28 ILE HG12 H 1 1.135 0.003 . 2 . . . . A 28 ILE HG12 . 31010 1 233 . 1 . 1 28 28 ILE HG13 H 1 1.096 0.006 . 2 . . . . A 28 ILE HG13 . 31010 1 234 . 1 . 1 28 28 ILE HG21 H 1 0.788 0.003 . 1 . . . . A 28 ILE HG21 . 31010 1 235 . 1 . 1 28 28 ILE HG22 H 1 0.788 0.003 . 1 . . . . A 28 ILE HG22 . 31010 1 236 . 1 . 1 28 28 ILE HG23 H 1 0.788 0.003 . 1 . . . . A 28 ILE HG23 . 31010 1 237 . 1 . 1 28 28 ILE HD11 H 1 0.466 0.004 . 1 . . . . A 28 ILE HD11 . 31010 1 238 . 1 . 1 28 28 ILE HD12 H 1 0.466 0.004 . 1 . . . . A 28 ILE HD12 . 31010 1 239 . 1 . 1 28 28 ILE HD13 H 1 0.466 0.004 . 1 . . . . A 28 ILE HD13 . 31010 1 240 . 1 . 1 28 28 ILE CA C 13 59.771 0.000 . 1 . . . . A 28 ILE CA . 31010 1 241 . 1 . 1 28 28 ILE CB C 13 35.912 0.000 . 1 . . . . A 28 ILE CB . 31010 1 242 . 1 . 1 28 28 ILE CG1 C 13 26.461 0.010 . 1 . . . . A 28 ILE CG1 . 31010 1 243 . 1 . 1 28 28 ILE CG2 C 13 17.256 0.000 . 1 . . . . A 28 ILE CG2 . 31010 1 244 . 1 . 1 28 28 ILE CD1 C 13 10.506 0.000 . 1 . . . . A 28 ILE CD1 . 31010 1 245 . 1 . 1 28 28 ILE N N 15 132.785 0.000 . 1 . . . . A 28 ILE N . 31010 1 246 . 1 . 1 29 29 ARG H H 1 9.014 0.003 . 1 . . . . A 29 ARG H . 31010 1 247 . 1 . 1 29 29 ARG HA H 1 3.892 0.002 . 1 . . . . A 29 ARG HA . 31010 1 248 . 1 . 1 29 29 ARG HB2 H 1 2.137 0.002 . 2 . . . . A 29 ARG HB2 . 31010 1 249 . 1 . 1 29 29 ARG HB3 H 1 1.848 0.005 . 2 . . . . A 29 ARG HB3 . 31010 1 250 . 1 . 1 29 29 ARG HG2 H 1 1.704 0.007 . 2 . . . . A 29 ARG HG2 . 31010 1 251 . 1 . 1 29 29 ARG HG3 H 1 1.657 0.002 . 2 . . . . A 29 ARG HG3 . 31010 1 252 . 1 . 1 29 29 ARG HD2 H 1 3.272 0.002 . 2 . . . . A 29 ARG HD2 . 31010 1 253 . 1 . 1 29 29 ARG HD3 H 1 3.272 0.002 . 2 . . . . A 29 ARG HD3 . 31010 1 254 . 1 . 1 29 29 ARG HE H 1 7.243 0.001 . 1 . . . . A 29 ARG HE . 31010 1 255 . 1 . 1 29 29 ARG CA C 13 57.384 0.000 . 1 . . . . A 29 ARG CA . 31010 1 256 . 1 . 1 29 29 ARG CB C 13 28.853 0.006 . 1 . . . . A 29 ARG CB . 31010 1 257 . 1 . 1 29 29 ARG CG C 13 28.349 0.008 . 1 . . . . A 29 ARG CG . 31010 1 258 . 1 . 1 29 29 ARG CD C 13 43.559 0.000 . 1 . . . . A 29 ARG CD . 31010 1 259 . 1 . 1 29 29 ARG N N 15 123.997 0.000 . 1 . . . . A 29 ARG N . 31010 1 260 . 1 . 1 30 30 GLY H H 1 7.439 0.001 . 1 . . . . A 30 GLY H . 31010 1 261 . 1 . 1 30 30 GLY HA2 H 1 4.086 0.002 . 2 . . . . A 30 GLY HA2 . 31010 1 262 . 1 . 1 30 30 GLY HA3 H 1 4.086 0.002 . 2 . . . . A 30 GLY HA3 . 31010 1 263 . 1 . 1 30 30 GLY CA C 13 46.626 0.000 . 1 . . . . A 30 GLY CA . 31010 1 264 . 1 . 1 30 30 GLY N N 15 105.189 0.000 . 1 . . . . A 30 GLY N . 31010 1 265 . 1 . 1 31 31 MET H H 1 8.209 0.001 . 1 . . . . A 31 MET H . 31010 1 266 . 1 . 1 31 31 MET HA H 1 4.713 0.007 . 1 . . . . A 31 MET HA . 31010 1 267 . 1 . 1 31 31 MET HB2 H 1 1.914 0.002 . 2 . . . . A 31 MET HB2 . 31010 1 268 . 1 . 1 31 31 MET HB3 H 1 1.851 0.005 . 2 . . . . A 31 MET HB3 . 31010 1 269 . 1 . 1 31 31 MET HG2 H 1 2.457 0.008 . 2 . . . . A 31 MET HG2 . 31010 1 270 . 1 . 1 31 31 MET HG3 H 1 2.440 0.008 . 2 . . . . A 31 MET HG3 . 31010 1 271 . 1 . 1 31 31 MET CA C 13 56.564 0.000 . 1 . . . . A 31 MET CA . 31010 1 272 . 1 . 1 31 31 MET CB C 13 36.169 0.011 . 1 . . . . A 31 MET CB . 31010 1 273 . 1 . 1 31 31 MET CG C 13 31.704 0.000 . 1 . . . . A 31 MET CG . 31010 1 274 . 1 . 1 31 31 MET N N 15 117.624 0.000 . 1 . . . . A 31 MET N . 31010 1 275 . 1 . 1 32 32 TYR H H 1 7.417 0.002 . 1 . . . . A 32 TYR H . 31010 1 276 . 1 . 1 32 32 TYR HA H 1 5.005 0.004 . 1 . . . . A 32 TYR HA . 31010 1 277 . 1 . 1 32 32 TYR HB2 H 1 2.971 0.006 . 2 . . . . A 32 TYR HB2 . 31010 1 278 . 1 . 1 32 32 TYR HB3 H 1 2.820 0.004 . 2 . . . . A 32 TYR HB3 . 31010 1 279 . 1 . 1 32 32 TYR HD1 H 1 6.858 0.002 . 3 . . . . A 32 TYR HD1 . 31010 1 280 . 1 . 1 32 32 TYR HD2 H 1 6.858 0.002 . 3 . . . . A 32 TYR HD2 . 31010 1 281 . 1 . 1 32 32 TYR HE1 H 1 6.724 0.002 . 3 . . . . A 32 TYR HE1 . 31010 1 282 . 1 . 1 32 32 TYR HE2 H 1 6.724 0.002 . 3 . . . . A 32 TYR HE2 . 31010 1 283 . 1 . 1 32 32 TYR CA C 13 55.850 0.000 . 1 . . . . A 32 TYR CA . 31010 1 284 . 1 . 1 32 32 TYR CB C 13 40.964 0.005 . 1 . . . . A 32 TYR CB . 31010 1 285 . 1 . 1 32 32 TYR N N 15 114.467 0.000 . 1 . . . . A 32 TYR N . 31010 1 286 . 1 . 1 33 33 CYS H H 1 8.775 0.003 . 1 . . . . A 33 CYS H . 31010 1 287 . 1 . 1 33 33 CYS HA H 1 5.384 0.009 . 1 . . . . A 33 CYS HA . 31010 1 288 . 1 . 1 33 33 CYS HB2 H 1 2.752 0.005 . 2 . . . . A 33 CYS HB2 . 31010 1 289 . 1 . 1 33 33 CYS HB3 H 1 2.529 0.006 . 2 . . . . A 33 CYS HB3 . 31010 1 290 . 1 . 1 33 33 CYS CA C 13 53.923 0.000 . 1 . . . . A 33 CYS CA . 31010 1 291 . 1 . 1 33 33 CYS CB C 13 39.984 0.011 . 1 . . . . A 33 CYS CB . 31010 1 292 . 1 . 1 33 33 CYS N N 15 117.397 0.000 . 1 . . . . A 33 CYS N . 31010 1 293 . 1 . 1 34 34 ALA H H 1 9.205 0.003 . 1 . . . . A 34 ALA H . 31010 1 294 . 1 . 1 34 34 ALA HA H 1 4.908 0.009 . 1 . . . . A 34 ALA HA . 31010 1 295 . 1 . 1 34 34 ALA HB1 H 1 1.480 0.001 . 1 . . . . A 34 ALA HB1 . 31010 1 296 . 1 . 1 34 34 ALA HB2 H 1 1.480 0.001 . 1 . . . . A 34 ALA HB2 . 31010 1 297 . 1 . 1 34 34 ALA HB3 H 1 1.480 0.001 . 1 . . . . A 34 ALA HB3 . 31010 1 298 . 1 . 1 34 34 ALA CA C 13 50.582 0.000 . 1 . . . . A 34 ALA CA . 31010 1 299 . 1 . 1 34 34 ALA CB C 13 22.378 0.000 . 1 . . . . A 34 ALA CB . 31010 1 300 . 1 . 1 34 34 ALA N N 15 126.179 0.000 . 1 . . . . A 34 ALA N . 31010 1 301 . 1 . 1 35 35 CYS H H 1 8.833 0.002 . 1 . . . . A 35 CYS H . 31010 1 302 . 1 . 1 35 35 CYS HA H 1 5.643 0.006 . 1 . . . . A 35 CYS HA . 31010 1 303 . 1 . 1 35 35 CYS HB2 H 1 3.501 0.007 . 2 . . . . A 35 CYS HB2 . 31010 1 304 . 1 . 1 35 35 CYS HB3 H 1 2.747 0.002 . 2 . . . . A 35 CYS HB3 . 31010 1 305 . 1 . 1 35 35 CYS CA C 13 52.066 0.000 . 1 . . . . A 35 CYS CA . 31010 1 306 . 1 . 1 35 35 CYS CB C 13 36.980 0.012 . 1 . . . . A 35 CYS CB . 31010 1 307 . 1 . 1 35 35 CYS N N 15 118.867 0.000 . 1 . . . . A 35 CYS N . 31010 1 308 . 1 . 1 36 36 MET H H 1 8.859 0.003 . 1 . . . . A 36 MET H . 31010 1 309 . 1 . 1 36 36 MET HA H 1 4.422 0.002 . 1 . . . . A 36 MET HA . 31010 1 310 . 1 . 1 36 36 MET HB2 H 1 2.169 0.001 . 2 . . . . A 36 MET HB2 . 31010 1 311 . 1 . 1 36 36 MET HB3 H 1 2.000 0.003 . 2 . . . . A 36 MET HB3 . 31010 1 312 . 1 . 1 36 36 MET HG2 H 1 2.433 0.002 . 2 . . . . A 36 MET HG2 . 31010 1 313 . 1 . 1 36 36 MET HG3 H 1 2.429 0.008 . 2 . . . . A 36 MET HG3 . 31010 1 314 . 1 . 1 36 36 MET CA C 13 56.179 0.000 . 1 . . . . A 36 MET CA . 31010 1 315 . 1 . 1 36 36 MET CB C 13 33.259 0.014 . 1 . . . . A 36 MET CB . 31010 1 316 . 1 . 1 36 36 MET CG C 13 32.220 0.000 . 1 . . . . A 36 MET CG . 31010 1 317 . 1 . 1 36 36 MET N N 15 125.198 0.000 . 1 . . . . A 36 MET N . 31010 1 stop_ save_