################################### # 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 50464 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'pase A chemical shifts' _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 2 '2D 1H-1H TOCSY' . . . 50464 1 3 '2D 1H-1H NOESY' . . . 50464 1 4 '2D 1H-13C HSQC' . . . 50464 1 5 '2D 1H-15N HSQC' . . . 50464 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 50464 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 GLY H H 1 8.982 0.001 . 1 . . . . . 1 GLY H . 50464 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.235 0.000 . 1 . . . . . 1 GLY HA2 . 50464 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.596 0.000 . 1 . . . . . 1 GLY HA3 . 50464 1 4 . 1 . 1 1 1 GLY N N 15 101.896 0.000 . 1 . . . . . 1 GLY N . 50464 1 5 . 1 . 1 2 2 LEU H H 1 7.743 0.011 . 1 . . . . . 2 LEU H . 50464 1 6 . 1 . 1 2 2 LEU HA H 1 5.082 0.000 . 1 . . . . . 2 LEU HA . 50464 1 7 . 1 . 1 2 2 LEU HB2 H 1 1.925 0.000 . 1 . . . . . 2 LEU HB2 . 50464 1 8 . 1 . 1 2 2 LEU HB3 H 1 1.696 0.001 . 1 . . . . . 2 LEU HB3 . 50464 1 9 . 1 . 1 2 2 LEU HG H 1 1.496 0.002 . 1 . . . . . 2 LEU HG . 50464 1 10 . 1 . 1 2 2 LEU HD11 H 1 0.987 0.001 . 1 . . . . . 2 LEU HD11 . 50464 1 11 . 1 . 1 2 2 LEU HD12 H 1 0.987 0.001 . 1 . . . . . 2 LEU HD12 . 50464 1 12 . 1 . 1 2 2 LEU HD13 H 1 0.987 0.001 . 1 . . . . . 2 LEU HD13 . 50464 1 13 . 1 . 1 2 2 LEU HD21 H 1 0.917 0.002 . 1 . . . . . 2 LEU HD21 . 50464 1 14 . 1 . 1 2 2 LEU HD22 H 1 0.917 0.002 . 1 . . . . . 2 LEU HD22 . 50464 1 15 . 1 . 1 2 2 LEU HD23 H 1 0.917 0.002 . 1 . . . . . 2 LEU HD23 . 50464 1 16 . 1 . 1 2 2 LEU CB C 13 26.885 0.000 . 1 . . . . . 2 LEU CB . 50464 1 17 . 1 . 1 2 2 LEU CG C 13 46.499 0.000 . 1 . . . . . 2 LEU CG . 50464 1 18 . 1 . 1 2 2 LEU CD1 C 13 28.101 0.000 . 1 . . . . . 2 LEU CD1 . 50464 1 19 . 1 . 1 2 2 LEU CD2 C 13 25.321 0.000 . 1 . . . . . 2 LEU CD2 . 50464 1 20 . 1 . 1 2 2 LEU N N 15 120.241 0.000 . 1 . . . . . 2 LEU N . 50464 1 21 . 1 . 1 3 3 PRO HA H 1 5.098 0.000 . 1 . . . . . 3 PRO HA . 50464 1 22 . 1 . 1 3 3 PRO HB2 H 1 1.751 0.003 . 1 . . . . . 3 PRO HB2 . 50464 1 23 . 1 . 1 3 3 PRO HB3 H 1 2.467 0.000 . 1 . . . . . 3 PRO HB3 . 50464 1 24 . 1 . 1 3 3 PRO HG2 H 1 2.183 0.000 . 1 . . . . . 3 PRO HG2 . 50464 1 25 . 1 . 1 3 3 PRO HG3 H 1 2.061 0.002 . 1 . . . . . 3 PRO HG3 . 50464 1 26 . 1 . 1 3 3 PRO HD2 H 1 3.796 0.002 . 1 . . . . . 3 PRO HD2 . 50464 1 27 . 1 . 1 3 3 PRO HD3 H 1 3.796 0.002 . 1 . . . . . 3 PRO HD3 . 50464 1 28 . 1 . 1 3 3 PRO CB C 13 28.19 0.002 . 1 . . . . . 3 PRO CB . 50464 1 29 . 1 . 1 3 3 PRO CG C 13 30.263 0.008 . 1 . . . . . 3 PRO CG . 50464 1 30 . 1 . 1 3 3 PRO CD C 13 53.098 0.000 . 1 . . . . . 3 PRO CD . 50464 1 31 . 1 . 1 4 4 VAL H H 1 8.156 0.010 . 1 . . . . . 4 VAL H . 50464 1 32 . 1 . 1 4 4 VAL HA H 1 4.671 0.000 . 1 . . . . . 4 VAL HA . 50464 1 33 . 1 . 1 4 4 VAL HB H 1 2.592 0.003 . 1 . . . . . 4 VAL HB . 50464 1 34 . 1 . 1 4 4 VAL HG11 H 1 0.869 0.000 . 1 . . . . . 4 VAL HG11 . 50464 1 35 . 1 . 1 4 4 VAL HG12 H 1 0.869 0.000 . 1 . . . . . 4 VAL HG12 . 50464 1 36 . 1 . 1 4 4 VAL HG13 H 1 0.869 0.000 . 1 . . . . . 4 VAL HG13 . 50464 1 37 . 1 . 1 4 4 VAL HG21 H 1 0.869 0.000 . 1 . . . . . 4 VAL HG21 . 50464 1 38 . 1 . 1 4 4 VAL HG22 H 1 0.869 0.000 . 1 . . . . . 4 VAL HG22 . 50464 1 39 . 1 . 1 4 4 VAL HG23 H 1 0.869 0.000 . 1 . . . . . 4 VAL HG23 . 50464 1 40 . 1 . 1 4 4 VAL CA C 13 62.267 0.000 . 1 . . . . . 4 VAL CA . 50464 1 41 . 1 . 1 4 4 VAL CB C 13 34.060 0.000 . 1 . . . . . 4 VAL CB . 50464 1 42 . 1 . 1 4 4 VAL N N 15 115.479 0.000 . 1 . . . . . 4 VAL N . 50464 1 43 . 1 . 1 5 5 CYS H H 1 8.048 0.008 . 1 . . . . . 5 CYS H . 50464 1 44 . 1 . 1 5 5 CYS HA H 1 4.445 0.003 . 1 . . . . . 5 CYS HA . 50464 1 45 . 1 . 1 5 5 CYS HB2 H 1 3.365 0.003 . 1 . . . . . 5 CYS HB2 . 50464 1 46 . 1 . 1 5 5 CYS HB3 H 1 3.035 0.000 . 1 . . . . . 5 CYS HB3 . 50464 1 47 . 1 . 1 5 5 CYS CB C 13 51.810 0.000 . 1 . . . . . 5 CYS CB . 50464 1 48 . 1 . 1 5 5 CYS N N 15 119.204 0.000 . 1 . . . . . 5 CYS N . 50464 1 49 . 1 . 1 6 6 GLY H H 1 8.526 0.012 . 1 . . . . . 6 GLY H . 50464 1 50 . 1 . 1 6 6 GLY HA2 H 1 3.835 0.000 . 1 . . . . . 6 GLY HA2 . 50464 1 51 . 1 . 1 6 6 GLY HA3 H 1 3.737 0.000 . 1 . . . . . 6 GLY HA3 . 50464 1 52 . 1 . 1 6 6 GLY N N 15 110.500 0.000 . 1 . . . . . 6 GLY N . 50464 1 53 . 1 . 1 7 7 GLU H H 1 7.173 0.009 . 1 . . . . . 7 GLU H . 50464 1 54 . 1 . 1 7 7 GLU HA H 1 4.803 0.000 . 1 . . . . . 7 GLU HA . 50464 1 55 . 1 . 1 7 7 GLU HB2 H 1 1.935 0.019 . 1 . . . . . 7 GLU HB2 . 50464 1 56 . 1 . 1 7 7 GLU HB3 H 1 1.878 0.014 . 1 . . . . . 7 GLU HB3 . 50464 1 57 . 1 . 1 7 7 GLU HG2 H 1 2.509 0.002 . 1 . . . . . 7 GLU HG2 . 50464 1 58 . 1 . 1 7 7 GLU HG3 H 1 2.413 0.002 . 1 . . . . . 7 GLU HG3 . 50464 1 59 . 1 . 1 7 7 GLU CB C 13 41.16 0.000 . 1 . . . . . 7 GLU CB . 50464 1 60 . 1 . 1 7 7 GLU CG C 13 37.277 0.003 . 1 . . . . . 7 GLU CG . 50464 1 61 . 1 . 1 7 7 GLU N N 15 115.257 0.000 . 1 . . . . . 7 GLU N . 50464 1 62 . 1 . 1 8 8 THR H H 1 8.470 0.009 . 1 . . . . . 8 THR H . 50464 1 63 . 1 . 1 8 8 THR HA H 1 4.555 0.000 . 1 . . . . . 8 THR HA . 50464 1 64 . 1 . 1 8 8 THR HB H 1 4.442 0.001 . 1 . . . . . 8 THR HB . 50464 1 65 . 1 . 1 8 8 THR HG21 H 1 1.161 0.000 . 1 . . . . . 8 THR HG21 . 50464 1 66 . 1 . 1 8 8 THR HG22 H 1 1.161 0.000 . 1 . . . . . 8 THR HG22 . 50464 1 67 . 1 . 1 8 8 THR HG23 H 1 1.161 0.000 . 1 . . . . . 8 THR HG23 . 50464 1 68 . 1 . 1 8 8 THR CB C 13 73.670 0.000 . 1 . . . . . 8 THR CB . 50464 1 69 . 1 . 1 8 8 THR N N 15 115.006 0.000 . 1 . . . . . 8 THR N . 50464 1 70 . 1 . 1 9 9 CYS H H 1 8.325 0.006 . 1 . . . . . 9 CYS H . 50464 1 71 . 1 . 1 9 9 CYS HA H 1 4.962 0.000 . 1 . . . . . 9 CYS HA . 50464 1 72 . 1 . 1 9 9 CYS HB2 H 1 3.190 0.001 . 1 . . . . . 9 CYS HB2 . 50464 1 73 . 1 . 1 9 9 CYS HB3 H 1 2.917 0.003 . 1 . . . . . 9 CYS HB3 . 50464 1 74 . 1 . 1 9 9 CYS CB C 13 50.425 0.015 . 1 . . . . . 9 CYS CB . 50464 1 75 . 1 . 1 9 9 CYS N N 15 115.936 0.000 . 1 . . . . . 9 CYS N . 50464 1 76 . 1 . 1 10 10 VAL H H 1 8.544 0.006 . 1 . . . . . 10 VAL H . 50464 1 77 . 1 . 1 10 10 VAL HA H 1 3.874 0.001 . 1 . . . . . 10 VAL HA . 50464 1 78 . 1 . 1 10 10 VAL HB H 1 2.050 0.001 . 1 . . . . . 10 VAL HB . 50464 1 79 . 1 . 1 10 10 VAL HG11 H 1 1.031 0.001 . 1 . . . . . 10 VAL HG11 . 50464 1 80 . 1 . 1 10 10 VAL HG12 H 1 1.031 0.001 . 1 . . . . . 10 VAL HG12 . 50464 1 81 . 1 . 1 10 10 VAL HG13 H 1 1.031 0.001 . 1 . . . . . 10 VAL HG13 . 50464 1 82 . 1 . 1 10 10 VAL HG21 H 1 0.974 0.004 . 1 . . . . . 10 VAL HG21 . 50464 1 83 . 1 . 1 10 10 VAL HG22 H 1 0.974 0.004 . 1 . . . . . 10 VAL HG22 . 50464 1 84 . 1 . 1 10 10 VAL HG23 H 1 0.974 0.004 . 1 . . . . . 10 VAL HG23 . 50464 1 85 . 1 . 1 10 10 VAL CA C 13 68.119 0.000 . 1 . . . . . 10 VAL CA . 50464 1 86 . 1 . 1 10 10 VAL CB C 13 38.047 0.000 . 1 . . . . . 10 VAL CB . 50464 1 87 . 1 . 1 10 10 VAL CG1 C 13 23.936 0.000 . 1 . . . . . 10 VAL CG1 . 50464 1 88 . 1 . 1 10 10 VAL CG2 C 13 23.936 0.000 . 1 . . . . . 10 VAL CG2 . 50464 1 89 . 1 . 1 10 10 VAL N N 15 123.258 0.000 . 1 . . . . . 10 VAL N . 50464 1 90 . 1 . 1 11 11 GLY H H 1 8.722 0.005 . 1 . . . . . 11 GLY H . 50464 1 91 . 1 . 1 11 11 GLY HA2 H 1 4.253 0.000 . 1 . . . . . 11 GLY HA2 . 50464 1 92 . 1 . 1 11 11 GLY HA3 H 1 3.853 0.000 . 1 . . . . . 11 GLY HA3 . 50464 1 93 . 1 . 1 11 11 GLY N N 15 110.162 0.000 . 1 . . . . . 11 GLY N . 50464 1 94 . 1 . 1 12 12 GLY H H 1 8.272 0.009 . 1 . . . . . 12 GLY H . 50464 1 95 . 1 . 1 12 12 GLY HA2 H 1 4.420 0.000 . 1 . . . . . 12 GLY HA2 . 50464 1 96 . 1 . 1 12 12 GLY HA3 H 1 4.057 0.000 . 1 . . . . . 12 GLY HA3 . 50464 1 97 . 1 . 1 12 12 GLY N N 15 106.656 0.000 . 1 . . . . . 12 GLY N . 50464 1 98 . 1 . 1 13 13 THR H H 1 7.874 0.009 . 1 . . . . . 13 THR H . 50464 1 99 . 1 . 1 13 13 THR HA H 1 4.710 0.000 . 1 . . . . . 13 THR HA . 50464 1 100 . 1 . 1 13 13 THR HB H 1 4.102 0.001 . 1 . . . . . 13 THR HB . 50464 1 101 . 1 . 1 13 13 THR HG21 H 1 1.151 0.001 . 1 . . . . . 13 THR HG21 . 50464 1 102 . 1 . 1 13 13 THR HG22 H 1 1.151 0.001 . 1 . . . . . 13 THR HG22 . 50464 1 103 . 1 . 1 13 13 THR HG23 H 1 1.151 0.001 . 1 . . . . . 13 THR HG23 . 50464 1 104 . 1 . 1 13 13 THR CB C 13 74.489 0.000 . 1 . . . . . 13 THR CB . 50464 1 105 . 1 . 1 13 13 THR CG2 C 13 24.296 0.000 . 1 . . . . . 13 THR CG2 . 50464 1 106 . 1 . 1 13 13 THR N N 15 113.046 0.000 . 1 . . . . . 13 THR N . 50464 1 107 . 1 . 1 14 14 CYS H H 1 8.606 0.008 . 1 . . . . . 14 CYS H . 50464 1 108 . 1 . 1 14 14 CYS HA H 1 4.709 0.000 . 1 . . . . . 14 CYS HA . 50464 1 109 . 1 . 1 14 14 CYS HB2 H 1 3.066 0.000 . 1 . . . . . 14 CYS HB2 . 50464 1 110 . 1 . 1 14 14 CYS HB3 H 1 2.703 0.001 . 1 . . . . . 14 CYS HB3 . 50464 1 111 . 1 . 1 14 14 CYS CB C 13 48.116 0.011 . 1 . . . . . 14 CYS CB . 50464 1 112 . 1 . 1 14 14 CYS N N 15 120.610 0.000 . 1 . . . . . 14 CYS N . 50464 1 113 . 1 . 1 15 15 ASN HA H 1 4.712 0.000 . 1 . . . . . 15 ASN HA . 50464 1 114 . 1 . 1 15 15 ASN HB2 H 1 2.784 0.003 . 1 . . . . . 15 ASN HB2 . 50464 1 115 . 1 . 1 15 15 ASN CB C 13 42.736 0.000 . 1 . . . . . 15 ASN CB . 50464 1 116 . 1 . 1 16 16 THR H H 1 9.057 0.003 . 1 . . . . . 16 THR H . 50464 1 117 . 1 . 1 16 16 THR HA H 1 4.406 0.000 . 1 . . . . . 16 THR HA . 50464 1 118 . 1 . 1 16 16 THR HB H 1 4.258 0.000 . 1 . . . . . 16 THR HB . 50464 1 119 . 1 . 1 16 16 THR HG21 H 1 1.326 0.004 . 1 . . . . . 16 THR HG1 . 50464 1 120 . 1 . 1 16 16 THR HG22 H 1 1.326 0.004 . 1 . . . . . 16 THR HG1 . 50464 1 121 . 1 . 1 16 16 THR HG23 H 1 1.326 0.004 . 1 . . . . . 16 THR HG1 . 50464 1 122 . 1 . 1 16 16 THR CG2 C 13 24.724 0.001 . 1 . . . . . 16 THR CG2 . 50464 1 123 . 1 . 1 16 16 THR N N 15 122.069 0.000 . 1 . . . . . 16 THR N . 50464 1 124 . 1 . 1 17 17 PRO HA H 1 4.264 0.004 . 1 . . . . . 17 PRO HA . 50464 1 125 . 1 . 1 17 17 PRO HB2 H 1 1.905 0.003 . 1 . . . . . 17 PRO HB2 . 50464 1 126 . 1 . 1 17 17 PRO HB3 H 1 2.320 0.002 . 1 . . . . . 17 PRO HB3 . 50464 1 127 . 1 . 1 17 17 PRO HG2 H 1 2.146 0.000 . 1 . . . . . 17 PRO HG2 . 50464 1 128 . 1 . 1 17 17 PRO HG3 H 1 2.008 0.002 . 1 . . . . . 17 PRO HG3 . 50464 1 129 . 1 . 1 17 17 PRO HD2 H 1 4.170 0.004 . 1 . . . . . 17 PRO HD2 . 50464 1 130 . 1 . 1 17 17 PRO HD3 H 1 3.706 0.004 . 1 . . . . . 17 PRO HD3 . 50464 1 131 . 1 . 1 17 17 PRO CA C 13 67.255 0.000 . 1 . . . . . 17 PRO CA . 50464 1 132 . 1 . 1 17 17 PRO CB C 13 34.691 0.004 . 1 . . . . . 17 PRO CB . 50464 1 133 . 1 . 1 17 17 PRO CG C 13 30.492 0.005 . 1 . . . . . 17 PRO CG . 50464 1 134 . 1 . 1 17 17 PRO CD C 13 54.482 0.011 . 1 . . . . . 17 PRO CD . 50464 1 135 . 1 . 1 18 18 GLY H H 1 8.780 0.006 . 1 . . . . . 18 GLY H . 50464 1 136 . 1 . 1 18 18 GLY HA2 H 1 4.186 0.000 . 1 . . . . . 18 GLY HA2 . 50464 1 137 . 1 . 1 18 18 GLY HA3 H 1 3.675 0.000 . 1 . . . . . 18 GLY HA3 . 50464 1 138 . 1 . 1 18 18 GLY N N 15 111.836 0.000 . 1 . . . . . 18 GLY N . 50464 1 139 . 1 . 1 19 19 CYS H H 1 7.695 0.011 . 1 . . . . . 19 CYS H . 50464 1 140 . 1 . 1 19 19 CYS HA H 1 5.354 0.000 . 1 . . . . . 19 CYS HA . 50464 1 141 . 1 . 1 19 19 CYS HB2 H 1 3.827 0.000 . 1 . . . . . 19 CYS HB2 . 50464 1 142 . 1 . 1 19 19 CYS HB3 H 1 2.608 0.003 . 1 . . . . . 19 CYS HB3 . 50464 1 143 . 1 . 1 19 19 CYS CB C 13 47.58 0.000 . 1 . . . . . 19 CYS CB . 50464 1 144 . 1 . 1 19 19 CYS N N 15 117.540 0.000 . 1 . . . . . 19 CYS N . 50464 1 145 . 1 . 1 20 20 VAL H H 1 9.397 0.001 . 1 . . . . . 20 VAL H . 50464 1 146 . 1 . 1 20 20 VAL HA H 1 4.437 0.000 . 1 . . . . . 20 VAL HA . 50464 1 147 . 1 . 1 20 20 VAL HB H 1 2.049 0.002 . 1 . . . . . 20 VAL HB . 50464 1 148 . 1 . 1 20 20 VAL HG11 H 1 0.860 0.000 . 1 . . . . . 20 VAL HG11 . 50464 1 149 . 1 . 1 20 20 VAL HG12 H 1 0.860 0.000 . 1 . . . . . 20 VAL HG12 . 50464 1 150 . 1 . 1 20 20 VAL HG13 H 1 0.860 0.000 . 1 . . . . . 20 VAL HG13 . 50464 1 151 . 1 . 1 20 20 VAL HG21 H 1 0.860 0.000 . 1 . . . . . 20 VAL HG21 . 50464 1 152 . 1 . 1 20 20 VAL HG22 H 1 0.860 0.000 . 1 . . . . . 20 VAL HG22 . 50464 1 153 . 1 . 1 20 20 VAL HG23 H 1 0.860 0.000 . 1 . . . . . 20 VAL HG23 . 50464 1 154 . 1 . 1 20 20 VAL CB C 13 34.735 0.000 . 1 . . . . . 20 VAL CB . 50464 1 155 . 1 . 1 20 20 VAL N N 15 119.076 0.000 . 1 . . . . . 20 VAL N . 50464 1 156 . 1 . 1 21 21 CYS H H 1 8.975 0.000 . 1 . . . . . 21 CYS H . 50464 1 157 . 1 . 1 21 21 CYS HA H 1 4.595 0.000 . 1 . . . . . 21 CYS HA . 50464 1 158 . 1 . 1 21 21 CYS HB2 H 1 3.074 0.002 . 1 . . . . . 21 CYS HB2 . 50464 1 159 . 1 . 1 21 21 CYS HB3 H 1 2.797 0.000 . 1 . . . . . 21 CYS HB3 . 50464 1 160 . 1 . 1 21 21 CYS CB C 13 42.697 0.000 . 1 . . . . . 21 CYS CB . 50464 1 161 . 1 . 1 21 21 CYS N N 15 121.885 0.000 . 1 . . . . . 21 CYS N . 50464 1 162 . 1 . 1 22 22 SER H H 1 8.992 0.000 . 1 . . . . . 22 SER H . 50464 1 163 . 1 . 1 22 22 SER HA H 1 4.752 0.000 . 1 . . . . . 22 SER HA . 50464 1 164 . 1 . 1 22 22 SER HB2 H 1 3.849 0.004 . 1 . . . . . 22 SER HB2 . 50464 1 165 . 1 . 1 22 22 SER HB3 H 1 3.849 0.004 . 1 . . . . . 22 SER HB3 . 50464 1 166 . 1 . 1 22 22 SER CB C 13 61.297 0.000 . 1 . . . . . 22 SER CB . 50464 1 167 . 1 . 1 22 22 SER N N 15 132.47 0.000 . 1 . . . . . 22 SER N . 50464 1 168 . 1 . 1 23 23 TRP HA H 1 4.086 0.003 . 1 . . . . . 23 TRP HA . 50464 1 169 . 1 . 1 23 23 TRP HB2 H 1 3.272 0.001 . 1 . . . . . 23 TRP HB2 . 50464 1 170 . 1 . 1 23 23 TRP HB3 H 1 3.272 0.001 . 1 . . . . . 23 TRP HB3 . 50464 1 171 . 1 . 1 23 23 TRP HD1 H 1 7.329 0.002 . 1 . . . . . 23 TRP HD1 . 50464 1 172 . 1 . 1 23 23 TRP HE1 H 1 10.392 0.004 . 1 . . . . . 23 TRP HE1 . 50464 1 173 . 1 . 1 23 23 TRP HE3 H 1 7.449 0.000 . 1 . . . . . 23 TRP HE3 . 50464 1 174 . 1 . 1 23 23 TRP HZ2 H 1 7.560 0.000 . 1 . . . . . 23 TRP HZ2 . 50464 1 175 . 1 . 1 23 23 TRP HZ3 H 1 7.154 0.002 . 1 . . . . . 23 TRP HZ3 . 50464 1 176 . 1 . 1 23 23 TRP HH2 H 1 7.261 0.000 . 1 . . . . . 23 TRP HH2 . 50464 1 177 . 1 . 1 23 23 TRP CA C 13 62.109 0.000 . 1 . . . . . 23 TRP CA . 50464 1 178 . 1 . 1 23 23 TRP CB C 13 32.651 0.000 . 1 . . . . . 23 TRP CB . 50464 1 179 . 1 . 1 23 23 TRP NE1 N 15 130.595 0.000 . 1 . . . . . 23 TRP NE1 . 50464 1 180 . 1 . 1 24 24 PRO HA H 1 3.450 0.002 . 1 . . . . . 24 PRO HA . 50464 1 181 . 1 . 1 24 24 PRO HB3 H 1 1.727 0.001 . 1 . . . . . 24 PRO HB3 . 50464 1 182 . 1 . 1 24 24 PRO HG2 H 1 1.419 0.000 . 1 . . . . . 24 PRO HG2 . 50464 1 183 . 1 . 1 24 24 PRO HG3 H 1 1.322 0.000 . 1 . . . . . 24 PRO HG3 . 50464 1 184 . 1 . 1 24 24 PRO HD2 H 1 3.256 0.002 . 1 . . . . . 24 PRO HD2 . 50464 1 185 . 1 . 1 24 24 PRO HD3 H 1 3.201 0.002 . 1 . . . . . 24 PRO HD3 . 50464 1 186 . 1 . 1 24 24 PRO CA C 13 67.851 0.000 . 1 . . . . . 24 PRO CA . 50464 1 187 . 1 . 1 24 24 PRO CB C 13 34.917 0.000 . 1 . . . . . 24 PRO CB . 50464 1 188 . 1 . 1 24 24 PRO CD C 13 51.781 0.000 . 1 . . . . . 24 PRO CD . 50464 1 189 . 1 . 1 25 25 VAL H H 1 8.236 0.007 . 1 . . . . . 25 VAL H . 50464 1 190 . 1 . 1 25 25 VAL HA H 1 4.224 0.000 . 1 . . . . . 25 VAL HA . 50464 1 191 . 1 . 1 25 25 VAL HB H 1 1.938 0.002 . 1 . . . . . 25 VAL HB . 50464 1 192 . 1 . 1 25 25 VAL HG11 H 1 0.847 0.007 . 1 . . . . . 25 VAL HG11 . 50464 1 193 . 1 . 1 25 25 VAL HG12 H 1 0.847 0.007 . 1 . . . . . 25 VAL HG12 . 50464 1 194 . 1 . 1 25 25 VAL HG13 H 1 0.847 0.007 . 1 . . . . . 25 VAL HG13 . 50464 1 195 . 1 . 1 25 25 VAL HG21 H 1 0.847 0.007 . 1 . . . . . 25 VAL HG21 . 50464 1 196 . 1 . 1 25 25 VAL HG22 H 1 0.847 0.007 . 1 . . . . . 25 VAL HG22 . 50464 1 197 . 1 . 1 25 25 VAL HG23 H 1 0.847 0.007 . 1 . . . . . 25 VAL HG23 . 50464 1 198 . 1 . 1 25 25 VAL CA C 13 64.965 0.000 . 1 . . . . . 25 VAL CA . 50464 1 199 . 1 . 1 25 25 VAL CB C 13 38.093 0.000 . 1 . . . . . 25 VAL CB . 50464 1 200 . 1 . 1 25 25 VAL CG1 C 13 22.284 0.000 . 1 . . . . . 25 VAL CG1 . 50464 1 201 . 1 . 1 25 25 VAL CG2 C 13 22.284 0.000 . 1 . . . . . 25 VAL CG2 . 50464 1 202 . 1 . 1 25 25 VAL N N 15 125.688 0.000 . 1 . . . . . 25 VAL N . 50464 1 203 . 1 . 1 26 26 CYS H H 1 7.705 0.009 . 1 . . . . . 26 CYS H . 50464 1 204 . 1 . 1 26 26 CYS HA H 1 5.172 0.000 . 1 . . . . . 26 CYS HA . 50464 1 205 . 1 . 1 26 26 CYS HB2 H 1 3.222 0.000 . 1 . . . . . 26 CYS HB2 . 50464 1 206 . 1 . 1 26 26 CYS HB3 H 1 2.743 0.002 . 1 . . . . . 26 CYS HB3 . 50464 1 207 . 1 . 1 26 26 CYS CB C 13 46.667 0.000 . 1 . . . . . 26 CYS CB . 50464 1 208 . 1 . 1 27 27 THR H H 1 9.919 0.000 . 1 . . . . . 27 THR H . 50464 1 209 . 1 . 1 27 27 THR HA H 1 5.069 0.000 . 1 . . . . . 27 THR HA . 50464 1 210 . 1 . 1 27 27 THR N N 15 114.819 0.000 . 1 . . . . . 27 THR N . 50464 1 211 . 1 . 1 28 28 ARG H H 1 8.762 0.004 . 1 . . . . . 28 ARG H . 50464 1 212 . 1 . 1 28 28 ARG HA H 1 4.754 0.000 . 1 . . . . . 28 ARG HA . 50464 1 213 . 1 . 1 28 28 ARG HB2 H 1 1.689 0.004 . 1 . . . . . 28 ARG HB2 . 50464 1 214 . 1 . 1 28 28 ARG HB3 H 1 1.615 0.005 . 1 . . . . . 28 ARG HB3 . 50464 1 215 . 1 . 1 28 28 ARG HG2 H 1 1.408 0.007 . 1 . . . . . 28 ARG HG2 . 50464 1 216 . 1 . 1 28 28 ARG HG3 H 1 1.408 0.007 . 1 . . . . . 28 ARG HG3 . 50464 1 217 . 1 . 1 28 28 ARG HD2 H 1 3.179 0.002 . 1 . . . . . 28 ARG HD2 . 50464 1 218 . 1 . 1 28 28 ARG HD3 H 1 3.179 0.002 . 1 . . . . . 28 ARG HD3 . 50464 1 219 . 1 . 1 28 28 ARG HE H 1 6.964 0.015 . 1 . . . . . 28 ARG HE . 50464 1 220 . 1 . 1 28 28 ARG CB C 13 35.667 0.000 . 1 . . . . . 28 ARG CB . 50464 1 221 . 1 . 1 28 28 ARG CG C 13 30.147 0.000 . 1 . . . . . 28 ARG CG . 50464 1 222 . 1 . 1 28 28 ARG CD C 13 46.520 0.000 . 1 . . . . . 28 ARG CD . 50464 1 223 . 1 . 1 28 28 ARG N N 15 120.417 0.000 . 1 . . . . . 28 ARG N . 50464 1 224 . 1 . 1 28 28 ARG NE N 15 123.726 0.000 . 1 . . . . . 28 ARG NE . 50464 1 225 . 1 . 1 29 29 ASN H H 1 9.601 0.003 . 1 . . . . . 29 ASN H . 50464 1 226 . 1 . 1 29 29 ASN HA H 1 4.397 0.001 . 1 . . . . . 29 ASN HA . 50464 1 227 . 1 . 1 29 29 ASN HB2 H 1 2.850 0.001 . 1 . . . . . 29 ASN HB2 . 50464 1 228 . 1 . 1 29 29 ASN HB3 H 1 3.093 0.002 . 1 . . . . . 29 ASN HB3 . 50464 1 229 . 1 . 1 29 29 ASN CA C 13 57.400 0.000 . 1 . . . . . 29 ASN CA . 50464 1 230 . 1 . 1 29 29 ASN CB C 13 40.462 0.007 . 1 . . . . . 29 ASN CB . 50464 1 231 . 1 . 1 29 29 ASN N N 15 127.906 0.000 . 1 . . . . . 29 ASN N . 50464 1 stop_ save_