################################### # 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 30828 _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 1D . . . 30828 1 2 '2D 1H-1H TOCSY' . . . 30828 1 3 '2D 1H-1H NOESY' . . . 30828 1 4 '2D 1H-15N HSQC' . . . 30828 1 5 '2D 1H-13C HSQC' . . . 30828 1 6 '2D 1H-1H TOCSY' . . . 30828 1 7 '2D 1H-1H TOCSY' . . . 30828 1 8 '2D 1H-1H TOCSY' . . . 30828 1 9 '2D 1H-1H TOCSY' . . . 30828 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 7.626 0.003 . . . . . A A 1 GLY H1 . 30828 1 2 . 1 . 1 1 1 GLY HA2 H 1 3.561 0.003 . . . . . A A 1 GLY HA2 . 30828 1 3 . 1 . 1 1 1 GLY HA3 H 1 4.321 0.000 . . . . . A A 1 GLY HA3 . 30828 1 4 . 1 . 1 1 1 GLY CA C 13 44.311 0.000 . . . . . A A 1 GLY CA . 30828 1 5 . 1 . 1 1 1 GLY N N 15 106.509 0.000 . . . . . A A 1 GLY N . 30828 1 6 . 1 . 1 2 2 PHE H H 1 7.728 0.002 . . . . . A A 2 PHE H . 30828 1 7 . 1 . 1 2 2 PHE HA H 1 4.464 0.000 . . . . . A A 2 PHE HA . 30828 1 8 . 1 . 1 2 2 PHE HB2 H 1 2.537 0.003 . . . . . A A 2 PHE HB2 . 30828 1 9 . 1 . 1 2 2 PHE HB3 H 1 1.886 0.003 . . . . . A A 2 PHE HB3 . 30828 1 10 . 1 . 1 2 2 PHE HD1 H 1 6.566 0.003 . . . . . A A 2 PHE HD1 . 30828 1 11 . 1 . 1 2 2 PHE HD2 H 1 6.566 0.003 . . . . . A A 2 PHE HD2 . 30828 1 12 . 1 . 1 2 2 PHE HE1 H 1 6.867 0.011 . . . . . A A 2 PHE HE1 . 30828 1 13 . 1 . 1 2 2 PHE HE2 H 1 6.867 0.011 . . . . . A A 2 PHE HE2 . 30828 1 14 . 1 . 1 2 2 PHE CB C 13 41.905 0.000 . . . . . A A 2 PHE CB . 30828 1 15 . 1 . 1 2 2 PHE N N 15 117.007 0.000 . . . . . A A 2 PHE N . 30828 1 16 . 1 . 1 3 3 CYS H H 1 7.582 0.003 . . . . . A A 3 CYS H . 30828 1 17 . 1 . 1 3 3 CYS HA H 1 5.242 0.003 . . . . . A A 3 CYS HA . 30828 1 18 . 1 . 1 3 3 CYS HB2 H 1 2.720 0.003 . . . . . A A 3 CYS HB2 . 30828 1 19 . 1 . 1 3 3 CYS HB3 H 1 2.575 0.003 . . . . . A A 3 CYS HB3 . 30828 1 20 . 1 . 1 3 3 CYS CA C 13 55.436 0.000 . . . . . A A 3 CYS CA . 30828 1 21 . 1 . 1 3 3 CYS CB C 13 48.032 0.000 . . . . . A A 3 CYS CB . 30828 1 22 . 1 . 1 4 4 TRP H H 1 8.817 0.006 . . . . . A A 4 TRP H . 30828 1 23 . 1 . 1 4 4 TRP HA H 1 4.501 0.000 . . . . . A A 4 TRP HA . 30828 1 24 . 1 . 1 4 4 TRP HB2 H 1 3.034 0.003 . . . . . A A 4 TRP HB2 . 30828 1 25 . 1 . 1 4 4 TRP HB3 H 1 2.971 0.003 . . . . . A A 4 TRP HB3 . 30828 1 26 . 1 . 1 4 4 TRP HD1 H 1 7.099 0.002 . . . . . A A 4 TRP HD1 . 30828 1 27 . 1 . 1 4 4 TRP HE1 H 1 9.898 0.003 . . . . . A A 4 TRP HE1 . 30828 1 28 . 1 . 1 4 4 TRP HE3 H 1 7.571 0.003 . . . . . A A 4 TRP HE3 . 30828 1 29 . 1 . 1 4 4 TRP HZ2 H 1 7.303 0.003 . . . . . A A 4 TRP HZ2 . 30828 1 30 . 1 . 1 4 4 TRP HZ3 H 1 7.073 0.003 . . . . . A A 4 TRP HZ3 . 30828 1 31 . 1 . 1 4 4 TRP HH2 H 1 7.074 0.003 . . . . . A A 4 TRP HH2 . 30828 1 32 . 1 . 1 4 4 TRP CB C 13 31.413 0.000 . . . . . A A 4 TRP CB . 30828 1 33 . 1 . 1 4 4 TRP N N 15 122.417 0.000 . . . . . A A 4 TRP N . 30828 1 34 . 1 . 1 5 5 HIS H H 1 8.751 0.004 . . . . . A A 5 HIS H . 30828 1 35 . 1 . 1 5 5 HIS HA H 1 3.758 0.000 . . . . . A A 5 HIS HA . 30828 1 36 . 1 . 1 5 5 HIS HB2 H 1 3.034 0.003 . . . . . A A 5 HIS HB2 . 30828 1 37 . 1 . 1 5 5 HIS HB3 H 1 2.816 0.003 . . . . . A A 5 HIS HB3 . 30828 1 38 . 1 . 1 5 5 HIS HD2 H 1 6.332 0.003 . . . . . A A 5 HIS HD2 . 30828 1 39 . 1 . 1 5 5 HIS HE1 H 1 8.390 0.000 . . . . . A A 5 HIS HE1 . 30828 1 40 . 1 . 1 5 5 HIS CA C 13 55.706 0.000 . . . . . A A 5 HIS CA . 30828 1 41 . 1 . 1 5 5 HIS CB C 13 26.151 0.000 . . . . . A A 5 HIS CB . 30828 1 42 . 1 . 1 5 5 HIS N N 15 122.438 0.000 . . . . . A A 5 HIS N . 30828 1 43 . 1 . 1 6 6 HIS H H 1 8.385 0.003 . . . . . A A 6 HIS H . 30828 1 44 . 1 . 1 6 6 HIS HA H 1 4.209 0.000 . . . . . A A 6 HIS HA . 30828 1 45 . 1 . 1 6 6 HIS HB2 H 1 3.440 0.003 . . . . . A A 6 HIS HB2 . 30828 1 46 . 1 . 1 6 6 HIS HB3 H 1 3.358 0.003 . . . . . A A 6 HIS HB3 . 30828 1 47 . 1 . 1 6 6 HIS HD2 H 1 7.120 0.000 . . . . . A A 6 HIS HD2 . 30828 1 48 . 1 . 1 6 6 HIS HE1 H 1 8.503 0.000 . . . . . A A 6 HIS HE1 . 30828 1 49 . 1 . 1 6 6 HIS CB C 13 27.094 0.000 . . . . . A A 6 HIS CB . 30828 1 50 . 1 . 1 6 6 HIS N N 15 110.037 0.000 . . . . . A A 6 HIS N . 30828 1 51 . 1 . 1 7 7 SER H H 1 7.872 0.003 . . . . . A A 7 SER H . 30828 1 52 . 1 . 1 7 7 SER HA H 1 4.722 0.000 . . . . . A A 7 SER HA . 30828 1 53 . 1 . 1 7 7 SER HB2 H 1 3.911 0.003 . . . . . A A 7 SER HB2 . 30828 1 54 . 1 . 1 7 7 SER HB3 H 1 3.824 0.003 . . . . . A A 7 SER HB3 . 30828 1 55 . 1 . 1 7 7 SER N N 15 115.511 0.000 . . . . . A A 7 SER N . 30828 1 56 . 1 . 1 8 8 CYS H H 1 8.568 0.003 . . . . . A A 8 CYS H . 30828 1 57 . 1 . 1 8 8 CYS HA H 1 5.639 0.003 . . . . . A A 8 CYS HA . 30828 1 58 . 1 . 1 8 8 CYS HB2 H 1 2.860 0.006 . . . . . A A 8 CYS HB2 . 30828 1 59 . 1 . 1 8 8 CYS HB3 H 1 2.860 0.006 . . . . . A A 8 CYS HB3 . 30828 1 60 . 1 . 1 8 8 CYS CA C 13 55.517 0.000 . . . . . A A 8 CYS CA . 30828 1 61 . 1 . 1 8 8 CYS CB C 13 48.008 0.000 . . . . . A A 8 CYS CB . 30828 1 62 . 1 . 1 8 8 CYS N N 15 121.989 0.000 . . . . . A A 8 CYS N . 30828 1 63 . 1 . 1 9 9 VAL H H 1 8.940 0.003 . . . . . A A 9 VAL H . 30828 1 64 . 1 . 1 9 9 VAL HA H 1 4.727 0.000 . . . . . A A 9 VAL HA . 30828 1 65 . 1 . 1 9 9 VAL HB H 1 2.240 0.005 . . . . . A A 9 VAL HB . 30828 1 66 . 1 . 1 9 9 VAL HG11 H 1 0.991 0.003 . . . . . A A 9 VAL HG11 . 30828 1 67 . 1 . 1 9 9 VAL HG12 H 1 0.991 0.003 . . . . . A A 9 VAL HG12 . 30828 1 68 . 1 . 1 9 9 VAL HG13 H 1 0.991 0.003 . . . . . A A 9 VAL HG13 . 30828 1 69 . 1 . 1 9 9 VAL HG21 H 1 0.840 0.003 . . . . . A A 9 VAL HG21 . 30828 1 70 . 1 . 1 9 9 VAL HG22 H 1 0.840 0.003 . . . . . A A 9 VAL HG22 . 30828 1 71 . 1 . 1 9 9 VAL HG23 H 1 0.840 0.003 . . . . . A A 9 VAL HG23 . 30828 1 72 . 1 . 1 9 9 VAL CA C 13 57.727 0.000 . . . . . A A 9 VAL CA . 30828 1 73 . 1 . 1 9 9 VAL CB C 13 32.229 0.000 . . . . . A A 9 VAL CB . 30828 1 74 . 1 . 1 9 9 VAL N N 15 116.515 0.000 . . . . . A A 9 VAL N . 30828 1 75 . 1 . 1 10 10 PRO HA H 1 4.579 0.000 . . . . . A A 10 PRO HA . 30828 1 76 . 1 . 1 10 10 PRO HB2 H 1 2.336 0.003 . . . . . A A 10 PRO HB2 . 30828 1 77 . 1 . 1 10 10 PRO HB3 H 1 2.016 0.007 . . . . . A A 10 PRO HB3 . 30828 1 78 . 1 . 1 10 10 PRO HG2 H 1 2.032 0.008 . . . . . A A 10 PRO HG2 . 30828 1 79 . 1 . 1 10 10 PRO HG3 H 1 1.909 0.000 . . . . . A A 10 PRO HG3 . 30828 1 80 . 1 . 1 10 10 PRO HD2 H 1 3.700 0.003 . . . . . A A 10 PRO HD2 . 30828 1 81 . 1 . 1 10 10 PRO HD3 H 1 3.788 0.004 . . . . . A A 10 PRO HD3 . 30828 1 82 . 1 . 1 10 10 PRO CB C 13 33.147 0.000 . . . . . A A 10 PRO CB . 30828 1 83 . 1 . 1 10 10 PRO CG C 13 27.168 0.000 . . . . . A A 10 PRO CG . 30828 1 84 . 1 . 1 10 10 PRO CD C 13 50.957 0.000 . . . . . A A 10 PRO CD . 30828 1 85 . 1 . 1 11 11 SER H H 1 8.527 0.000 . . . . . A A 11 SER H . 30828 1 86 . 1 . 1 11 11 SER HA H 1 4.077 0.003 . . . . . A A 11 SER HA . 30828 1 87 . 1 . 1 11 11 SER HB2 H 1 3.873 0.031 . . . . . A A 11 SER HB2 . 30828 1 88 . 1 . 1 11 11 SER HB3 H 1 3.873 0.031 . . . . . A A 11 SER HB3 . 30828 1 89 . 1 . 1 11 11 SER CB C 13 63.173 0.000 . . . . . A A 11 SER CB . 30828 1 90 . 1 . 1 11 11 SER N N 15 116.216 0.000 . . . . . A A 11 SER N . 30828 1 91 . 1 . 1 12 12 GLY H H 1 8.465 0.003 . . . . . A A 12 GLY H . 30828 1 92 . 1 . 1 12 12 GLY HA2 H 1 4.247 0.000 . . . . . A A 12 GLY HA2 . 30828 1 93 . 1 . 1 12 12 GLY HA3 H 1 3.712 0.003 . . . . . A A 12 GLY HA3 . 30828 1 94 . 1 . 1 12 12 GLY CA C 13 45.155 0.000 . . . . . A A 12 GLY CA . 30828 1 95 . 1 . 1 13 13 THR H H 1 7.482 0.003 . . . . . A A 13 THR H . 30828 1 96 . 1 . 1 13 13 THR HA H 1 4.259 0.006 . . . . . A A 13 THR HA . 30828 1 97 . 1 . 1 13 13 THR HB H 1 4.099 0.002 . . . . . A A 13 THR HB . 30828 1 98 . 1 . 1 13 13 THR HG21 H 1 1.287 0.004 . . . . . A A 13 THR HG21 . 30828 1 99 . 1 . 1 13 13 THR HG22 H 1 1.287 0.004 . . . . . A A 13 THR HG22 . 30828 1 100 . 1 . 1 13 13 THR HG23 H 1 1.287 0.004 . . . . . A A 13 THR HG23 . 30828 1 101 . 1 . 1 13 13 THR N N 15 114.548 0.000 . . . . . A A 13 THR N . 30828 1 102 . 1 . 1 14 14 CYS H H 1 8.437 0.004 . . . . . A A 14 CYS H . 30828 1 103 . 1 . 1 14 14 CYS HA H 1 5.541 0.003 . . . . . A A 14 CYS HA . 30828 1 104 . 1 . 1 14 14 CYS HB2 H 1 3.095 0.005 . . . . . A A 14 CYS HB2 . 30828 1 105 . 1 . 1 14 14 CYS HB3 H 1 2.269 0.003 . . . . . A A 14 CYS HB3 . 30828 1 106 . 1 . 1 14 14 CYS CA C 13 55.706 0.000 . . . . . A A 14 CYS CA . 30828 1 107 . 1 . 1 14 14 CYS CB C 13 48.603 0.000 . . . . . A A 14 CYS CB . 30828 1 108 . 1 . 1 14 14 CYS N N 15 122.096 0.000 . . . . . A A 14 CYS N . 30828 1 109 . 1 . 1 15 15 ALA H H 1 8.983 0.003 . . . . . A A 15 ALA H . 30828 1 110 . 1 . 1 15 15 ALA HA H 1 4.399 0.000 . . . . . A A 15 ALA HA . 30828 1 111 . 1 . 1 15 15 ALA HB1 H 1 0.875 0.002 . . . . . A A 15 ALA HB1 . 30828 1 112 . 1 . 1 15 15 ALA HB2 H 1 0.875 0.002 . . . . . A A 15 ALA HB2 . 30828 1 113 . 1 . 1 15 15 ALA HB3 H 1 0.875 0.002 . . . . . A A 15 ALA HB3 . 30828 1 114 . 1 . 1 15 15 ALA CB C 13 22.305 0.000 . . . . . A A 15 ALA CB . 30828 1 115 . 1 . 1 16 16 ASP H H 1 8.088 0.002 . . . . . A A 16 ASP H . 30828 1 116 . 1 . 1 16 16 ASP HA H 1 4.893 0.003 . . . . . A A 16 ASP HA . 30828 1 117 . 1 . 1 16 16 ASP HB2 H 1 2.589 0.003 . . . . . A A 16 ASP HB2 . 30828 1 118 . 1 . 1 16 16 ASP HB3 H 1 2.484 0.003 . . . . . A A 16 ASP HB3 . 30828 1 119 . 1 . 1 16 16 ASP CA C 13 52.634 0.000 . . . . . A A 16 ASP CA . 30828 1 120 . 1 . 1 16 16 ASP CB C 13 39.225 0.000 . . . . . A A 16 ASP CB . 30828 1 121 . 1 . 1 16 16 ASP N N 15 118.012 0.000 . . . . . A A 16 ASP N . 30828 1 122 . 1 . 1 17 17 PHE H H 1 8.088 0.003 . . . . . A A 17 PHE H . 30828 1 123 . 1 . 1 17 17 PHE HA H 1 4.653 0.000 . . . . . A A 17 PHE HA . 30828 1 124 . 1 . 1 17 17 PHE HB2 H 1 3.129 0.003 . . . . . A A 17 PHE HB2 . 30828 1 125 . 1 . 1 17 17 PHE HB3 H 1 3.018 0.003 . . . . . A A 17 PHE HB3 . 30828 1 126 . 1 . 1 17 17 PHE HD1 H 1 7.261 0.002 . . . . . A A 17 PHE HD1 . 30828 1 127 . 1 . 1 17 17 PHE HD2 H 1 7.261 0.002 . . . . . A A 17 PHE HD2 . 30828 1 128 . 1 . 1 17 17 PHE HE1 H 1 7.097 0.003 . . . . . A A 17 PHE HE1 . 30828 1 129 . 1 . 1 17 17 PHE HE2 H 1 7.097 0.003 . . . . . A A 17 PHE HE2 . 30828 1 130 . 1 . 1 17 17 PHE HZ H 1 6.957 0.003 . . . . . A A 17 PHE HZ . 30828 1 131 . 1 . 1 17 17 PHE CB C 13 39.746 0.000 . . . . . A A 17 PHE CB . 30828 1 132 . 1 . 1 17 17 PHE N N 15 122.973 0.000 . . . . . A A 17 PHE N . 30828 1 133 . 1 . 1 18 18 PRO HA H 1 4.506 0.002 . . . . . A A 18 PRO HA . 30828 1 134 . 1 . 1 18 18 PRO HB2 H 1 2.523 0.003 . . . . . A A 18 PRO HB2 . 30828 1 135 . 1 . 1 18 18 PRO HB3 H 1 1.975 0.002 . . . . . A A 18 PRO HB3 . 30828 1 136 . 1 . 1 18 18 PRO HG2 H 1 2.144 0.003 . . . . . A A 18 PRO HG2 . 30828 1 137 . 1 . 1 18 18 PRO HG3 H 1 2.094 0.003 . . . . . A A 18 PRO HG3 . 30828 1 138 . 1 . 1 18 18 PRO HD2 H 1 3.967 0.003 . . . . . A A 18 PRO HD2 . 30828 1 139 . 1 . 1 18 18 PRO HD3 H 1 3.705 0.003 . . . . . A A 18 PRO HD3 . 30828 1 140 . 1 . 1 18 18 PRO CB C 13 32.130 0.000 . . . . . A A 18 PRO CB . 30828 1 141 . 1 . 1 18 18 PRO CG C 13 27.764 0.000 . . . . . A A 18 PRO CG . 30828 1 142 . 1 . 1 18 18 PRO CD C 13 50.666 0.042 . . . . . A A 18 PRO CD . 30828 1 143 . 1 . 1 19 19 TRP H H 1 8.753 0.000 . . . . . A A 19 TRP H . 30828 1 144 . 1 . 1 19 19 TRP HA H 1 4.321 0.000 . . . . . A A 19 TRP HA . 30828 1 145 . 1 . 1 19 19 TRP HB2 H 1 3.366 0.003 . . . . . A A 19 TRP HB2 . 30828 1 146 . 1 . 1 19 19 TRP HB3 H 1 3.216 0.003 . . . . . A A 19 TRP HB3 . 30828 1 147 . 1 . 1 19 19 TRP HD1 H 1 7.318 0.003 . . . . . A A 19 TRP HD1 . 30828 1 148 . 1 . 1 19 19 TRP HE1 H 1 10.260 0.003 . . . . . A A 19 TRP HE1 . 30828 1 149 . 1 . 1 19 19 TRP HE3 H 1 7.464 0.003 . . . . . A A 19 TRP HE3 . 30828 1 150 . 1 . 1 19 19 TRP HZ2 H 1 7.511 0.003 . . . . . A A 19 TRP HZ2 . 30828 1 151 . 1 . 1 19 19 TRP HZ3 H 1 7.241 0.005 . . . . . A A 19 TRP HZ3 . 30828 1 152 . 1 . 1 19 19 TRP HH2 H 1 7.138 0.003 . . . . . A A 19 TRP HH2 . 30828 1 153 . 1 . 1 19 19 TRP CB C 13 29.103 0.000 . . . . . A A 19 TRP CB . 30828 1 154 . 1 . 1 19 19 TRP N N 15 125.175 0.000 . . . . . A A 19 TRP N . 30828 1 155 . 1 . 1 20 20 PRO HA H 1 3.311 0.002 . . . . . A A 20 PRO HA . 30828 1 156 . 1 . 1 20 20 PRO HB2 H 1 1.596 0.009 . . . . . A A 20 PRO HB2 . 30828 1 157 . 1 . 1 20 20 PRO HB3 H 1 0.263 0.003 . . . . . A A 20 PRO HB3 . 30828 1 158 . 1 . 1 20 20 PRO HG2 H 1 1.215 0.003 . . . . . A A 20 PRO HG2 . 30828 1 159 . 1 . 1 20 20 PRO HG3 H 1 1.428 0.003 . . . . . A A 20 PRO HG3 . 30828 1 160 . 1 . 1 20 20 PRO HD2 H 1 3.246 0.000 . . . . . A A 20 PRO HD2 . 30828 1 161 . 1 . 1 20 20 PRO HD3 H 1 3.154 0.003 . . . . . A A 20 PRO HD3 . 30828 1 162 . 1 . 1 20 20 PRO CA C 13 62.982 0.000 . . . . . A A 20 PRO CA . 30828 1 163 . 1 . 1 20 20 PRO CB C 13 32.527 0.000 . . . . . A A 20 PRO CB . 30828 1 164 . 1 . 1 20 20 PRO CG C 13 23.918 0.000 . . . . . A A 20 PRO CG . 30828 1 165 . 1 . 1 20 20 PRO CD C 13 49.553 0.000 . . . . . A A 20 PRO CD . 30828 1 166 . 1 . 1 21 21 LEU H H 1 8.135 0.002 . . . . . A A 21 LEU H . 30828 1 167 . 1 . 1 21 21 LEU HA H 1 3.975 0.000 . . . . . A A 21 LEU HA . 30828 1 168 . 1 . 1 21 21 LEU HB2 H 1 1.689 0.003 . . . . . A A 21 LEU HB2 . 30828 1 169 . 1 . 1 21 21 LEU HB3 H 1 1.278 0.003 . . . . . A A 21 LEU HB3 . 30828 1 170 . 1 . 1 21 21 LEU HG H 1 1.355 0.003 . . . . . A A 21 LEU HG . 30828 1 171 . 1 . 1 21 21 LEU HD11 H 1 0.567 0.003 . . . . . A A 21 LEU HD11 . 30828 1 172 . 1 . 1 21 21 LEU HD12 H 1 0.567 0.003 . . . . . A A 21 LEU HD12 . 30828 1 173 . 1 . 1 21 21 LEU HD13 H 1 0.567 0.003 . . . . . A A 21 LEU HD13 . 30828 1 174 . 1 . 1 21 21 LEU HD21 H 1 0.467 0.003 . . . . . A A 21 LEU HD21 . 30828 1 175 . 1 . 1 21 21 LEU HD22 H 1 0.467 0.003 . . . . . A A 21 LEU HD22 . 30828 1 176 . 1 . 1 21 21 LEU HD23 H 1 0.467 0.003 . . . . . A A 21 LEU HD23 . 30828 1 177 . 1 . 1 21 21 LEU CB C 13 42.426 0.000 . . . . . A A 21 LEU CB . 30828 1 178 . 1 . 1 21 21 LEU CG C 13 27.466 0.000 . . . . . A A 21 LEU CG . 30828 1 179 . 1 . 1 21 21 LEU N N 15 126.073 0.000 . . . . . A A 21 LEU N . 30828 1 180 . 1 . 1 22 22 GLY H H 1 6.756 0.003 . . . . . A A 22 GLY H . 30828 1 181 . 1 . 1 22 22 GLY HA2 H 1 3.910 0.003 . . . . . A A 22 GLY HA2 . 30828 1 182 . 1 . 1 22 22 GLY HA3 H 1 3.783 0.003 . . . . . A A 22 GLY HA3 . 30828 1 183 . 1 . 1 22 22 GLY CA C 13 46.048 0.000 . . . . . A A 22 GLY CA . 30828 1 184 . 1 . 1 22 22 GLY N N 15 104.536 0.000 . . . . . A A 22 GLY N . 30828 1 185 . 1 . 1 23 23 HIS H H 1 8.446 0.003 . . . . . A A 23 HIS H . 30828 1 186 . 1 . 1 23 23 HIS HA H 1 5.108 0.003 . . . . . A A 23 HIS HA . 30828 1 187 . 1 . 1 23 23 HIS HB2 H 1 3.206 0.003 . . . . . A A 23 HIS HB2 . 30828 1 188 . 1 . 1 23 23 HIS HB3 H 1 3.113 0.009 . . . . . A A 23 HIS HB3 . 30828 1 189 . 1 . 1 23 23 HIS HD2 H 1 7.190 0.003 . . . . . A A 23 HIS HD2 . 30828 1 190 . 1 . 1 23 23 HIS HE1 H 1 8.517 0.003 . . . . . A A 23 HIS HE1 . 30828 1 191 . 1 . 1 23 23 HIS CA C 13 56.272 0.000 . . . . . A A 23 HIS CA . 30828 1 192 . 1 . 1 23 23 HIS CB C 13 28.161 0.000 . . . . . A A 23 HIS CB . 30828 1 193 . 1 . 1 23 23 HIS N N 15 121.669 0.000 . . . . . A A 23 HIS N . 30828 1 194 . 1 . 1 24 24 GLN H H 1 8.631 0.002 . . . . . A A 24 GLN H . 30828 1 195 . 1 . 1 24 24 GLN HA H 1 4.344 0.000 . . . . . A A 24 GLN HA . 30828 1 196 . 1 . 1 24 24 GLN HB2 H 1 1.531 0.003 . . . . . A A 24 GLN HB2 . 30828 1 197 . 1 . 1 24 24 GLN HB3 H 1 1.444 0.003 . . . . . A A 24 GLN HB3 . 30828 1 198 . 1 . 1 24 24 GLN HG2 H 1 2.093 0.002 . . . . . A A 24 GLN HG2 . 30828 1 199 . 1 . 1 24 24 GLN HG3 H 1 1.756 0.003 . . . . . A A 24 GLN HG3 . 30828 1 200 . 1 . 1 24 24 GLN HE21 H 1 7.442 0.002 . . . . . A A 24 GLN HE21 . 30828 1 201 . 1 . 1 24 24 GLN HE22 H 1 6.510 0.003 . . . . . A A 24 GLN HE22 . 30828 1 202 . 1 . 1 24 24 GLN CA C 13 53.846 0.000 . . . . . A A 24 GLN CA . 30828 1 203 . 1 . 1 24 24 GLN CB C 13 32.998 0.000 . . . . . A A 24 GLN CB . 30828 1 204 . 1 . 1 24 24 GLN CG C 13 32.279 0.000 . . . . . A A 24 GLN CG . 30828 1 205 . 1 . 1 24 24 GLN N N 15 125.475 0.000 . . . . . A A 24 GLN N . 30828 1 206 . 1 . 1 25 25 CYS H H 1 8.048 0.002 . . . . . A A 25 CYS H . 30828 1 207 . 1 . 1 25 25 CYS HA H 1 5.053 0.003 . . . . . A A 25 CYS HA . 30828 1 208 . 1 . 1 25 25 CYS HB2 H 1 2.765 0.006 . . . . . A A 25 CYS HB2 . 30828 1 209 . 1 . 1 25 25 CYS HB3 H 1 2.695 0.003 . . . . . A A 25 CYS HB3 . 30828 1 210 . 1 . 1 25 25 CYS CA C 13 55.032 0.000 . . . . . A A 25 CYS CA . 30828 1 211 . 1 . 1 25 25 CYS CB C 13 46.966 0.000 . . . . . A A 25 CYS CB . 30828 1 212 . 1 . 1 25 25 CYS N N 15 117.007 0.000 . . . . . A A 25 CYS N . 30828 1 213 . 1 . 1 26 26 PHE H H 1 8.442 0.003 . . . . . A A 26 PHE H . 30828 1 214 . 1 . 1 26 26 PHE HA H 1 5.034 0.003 . . . . . A A 26 PHE HA . 30828 1 215 . 1 . 1 26 26 PHE HB2 H 1 2.852 0.003 . . . . . A A 26 PHE HB2 . 30828 1 216 . 1 . 1 26 26 PHE HB3 H 1 2.852 0.003 . . . . . A A 26 PHE HB3 . 30828 1 217 . 1 . 1 26 26 PHE HD1 H 1 7.037 0.003 . . . . . A A 26 PHE HD1 . 30828 1 218 . 1 . 1 26 26 PHE HD2 H 1 7.037 0.003 . . . . . A A 26 PHE HD2 . 30828 1 219 . 1 . 1 26 26 PHE HE1 H 1 6.677 0.003 . . . . . A A 26 PHE HE1 . 30828 1 220 . 1 . 1 26 26 PHE HE2 H 1 6.677 0.003 . . . . . A A 26 PHE HE2 . 30828 1 221 . 1 . 1 26 26 PHE HZ H 1 6.513 0.004 . . . . . A A 26 PHE HZ . 30828 1 222 . 1 . 1 26 26 PHE CA C 13 55.194 0.000 . . . . . A A 26 PHE CA . 30828 1 223 . 1 . 1 26 26 PHE CB C 13 39.101 0.000 . . . . . A A 26 PHE CB . 30828 1 224 . 1 . 1 26 26 PHE N N 15 118.525 0.000 . . . . . A A 26 PHE N . 30828 1 225 . 1 . 1 27 27 PRO HA H 1 4.265 0.000 . . . . . A A 27 PRO HA . 30828 1 226 . 1 . 1 27 27 PRO HB2 H 1 2.381 0.003 . . . . . A A 27 PRO HB2 . 30828 1 227 . 1 . 1 27 27 PRO HB3 H 1 1.946 0.003 . . . . . A A 27 PRO HB3 . 30828 1 228 . 1 . 1 27 27 PRO HG2 H 1 2.041 0.003 . . . . . A A 27 PRO HG2 . 30828 1 229 . 1 . 1 27 27 PRO HG3 H 1 2.010 0.000 . . . . . A A 27 PRO HG3 . 30828 1 230 . 1 . 1 27 27 PRO HD2 H 1 3.920 0.002 . . . . . A A 27 PRO HD2 . 30828 1 231 . 1 . 1 27 27 PRO HD3 H 1 3.607 0.003 . . . . . A A 27 PRO HD3 . 30828 1 232 . 1 . 1 27 27 PRO CA C 13 63.636 0.000 . . . . . A A 27 PRO CA . 30828 1 233 . 1 . 1 27 27 PRO CB C 13 32.180 0.000 . . . . . A A 27 PRO CB . 30828 1 234 . 1 . 1 27 27 PRO CG C 13 27.292 0.000 . . . . . A A 27 PRO CG . 30828 1 235 . 1 . 1 27 27 PRO CD C 13 50.832 0.000 . . . . . A A 27 PRO CD . 30828 1 236 . 1 . 1 28 28 ASP H H 1 8.799 0.002 . . . . . A A 28 ASP H . 30828 1 237 . 1 . 1 28 28 ASP HA H 1 5.178 0.003 . . . . . A A 28 ASP HA . 30828 1 238 . 1 . 1 28 28 ASP HB2 H 1 3.108 0.003 . . . . . A A 28 ASP HB2 . 30828 1 239 . 1 . 1 28 28 ASP HB3 H 1 2.729 0.006 . . . . . A A 28 ASP HB3 . 30828 1 240 . 1 . 1 28 28 ASP CA C 13 51.825 0.000 . . . . . A A 28 ASP CA . 30828 1 241 . 1 . 1 28 28 ASP CB C 13 39.151 0.000 . . . . . A A 28 ASP CB . 30828 1 stop_ save_