################################### # 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 36730 _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.2 _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-13C HSQC' 1 $sample_1 isotropic 36730 1 2 '2D 1H-1H COSY' 1 $sample_1 isotropic 36730 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 36730 1 4 '2D 1H-1H TOCSY' 1 $sample_1 isotropic 36730 1 5 '2D 1H-13C HMBC' 1 $sample_1 isotropic 36730 1 6 '2D 1H-15N HSQC' 1 $sample_1 isotropic 36730 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 3 3 PRO HA H 1 4.434 0.00 . 1 . . . . A 3 PRO HA . 36730 1 2 . 1 . 1 3 3 PRO HB2 H 1 2.368 0.00 . 1 . . . . A 3 PRO HB2 . 36730 1 3 . 1 . 1 3 3 PRO HB3 H 1 1.980 0.00 . 1 . . . . A 3 PRO HB3 . 36730 1 4 . 1 . 1 3 3 PRO HD2 H 1 3.724 0.01 . 1 . . . . A 3 PRO HD2 . 36730 1 5 . 1 . 1 3 3 PRO HD3 H 1 3.636 0.00 . 1 . . . . A 3 PRO HD3 . 36730 1 6 . 1 . 1 3 3 PRO HG2 H 1 2.039 0.00 . 1 . . . . A 3 PRO HG2 . 36730 1 7 . 1 . 1 3 3 PRO HG3 H 1 1.958 0.00 . 1 . . . . A 3 PRO HG3 . 36730 1 8 . 1 . 1 3 3 PRO C C 13 174.347 0.00 . 1 . . . . A 3 PRO C . 36730 1 9 . 1 . 1 3 3 PRO CA C 13 63.093 0.00 . 1 . . . . A 3 PRO CA . 36730 1 10 . 1 . 1 3 3 PRO CB C 13 30.498 0.00 . 1 . . . . A 3 PRO CB . 36730 1 11 . 1 . 1 3 3 PRO CD C 13 50.633 0.02 . 1 . . . . A 3 PRO CD . 36730 1 12 . 1 . 1 3 3 PRO CG C 13 25.875 0.01 . 1 . . . . A 3 PRO CG . 36730 1 13 . 1 . 1 4 4 DBU H H 1 8.623 0.00 . 1 . . . . A 4 DBU H . 36730 1 14 . 1 . 1 4 4 DBU HB H 1 6.582 0.00 . 1 . . . . A 4 DBU HB . 36730 1 15 . 1 . 1 4 4 DBU HG1 H 1 1.783 0.00 . 1 . . . . A 4 DBU HG1 . 36730 1 16 . 1 . 1 4 4 DBU HG2 H 1 1.783 0.00 . 1 . . . . A 4 DBU HG2 . 36730 1 17 . 1 . 1 4 4 DBU HG3 H 1 1.783 0.00 . 1 . . . . A 4 DBU HG3 . 36730 1 18 . 1 . 1 4 4 DBU C C 13 167.326 0.01 . 1 . . . . A 4 DBU C . 36730 1 19 . 1 . 1 4 4 DBU CB C 13 131.918 0.00 . 1 . . . . A 4 DBU CB . 36730 1 20 . 1 . 1 4 4 DBU CG C 13 12.722 0.02 . 1 . . . . A 4 DBU CG . 36730 1 21 . 1 . 1 5 5 LEU H H 1 8.005 0.00 . 1 . . . . A 5 LEU H . 36730 1 22 . 1 . 1 5 5 LEU HA H 1 4.346 0.00 . 1 . . . . A 5 LEU HA . 36730 1 23 . 1 . 1 5 5 LEU HB2 H 1 1.774 0.00 . 1 . . . . A 5 LEU HB2 . 36730 1 24 . 1 . 1 5 5 LEU HB3 H 1 1.620 0.01 . 1 . . . . A 5 LEU HB3 . 36730 1 25 . 1 . 1 5 5 LEU HD11 H 1 0.904 0.00 . 1 . . . . A 5 LEU HD11 . 36730 1 26 . 1 . 1 5 5 LEU HD12 H 1 0.904 0.00 . 1 . . . . A 5 LEU HD12 . 36730 1 27 . 1 . 1 5 5 LEU HD13 H 1 0.904 0.00 . 1 . . . . A 5 LEU HD13 . 36730 1 28 . 1 . 1 5 5 LEU HD21 H 1 0.869 0.00 . 1 . . . . A 5 LEU HD21 . 36730 1 29 . 1 . 1 5 5 LEU HD22 H 1 0.869 0.00 . 1 . . . . A 5 LEU HD22 . 36730 1 30 . 1 . 1 5 5 LEU HD23 H 1 0.869 0.00 . 1 . . . . A 5 LEU HD23 . 36730 1 31 . 1 . 1 5 5 LEU C C 13 174.867 0.00 . 1 . . . . A 5 LEU C . 36730 1 32 . 1 . 1 5 5 LEU CA C 13 54.427 0.00 . 1 . . . . A 5 LEU CA . 36730 1 33 . 1 . 1 5 5 LEU CB C 13 40.397 0.02 . 1 . . . . A 5 LEU CB . 36730 1 34 . 1 . 1 5 5 LEU CD1 C 13 23.069 0.00 . 1 . . . . A 5 LEU CD1 . 36730 1 35 . 1 . 1 5 5 LEU CD2 C 13 20.904 0.00 . 1 . . . . A 5 LEU CD2 . 36730 1 36 . 1 . 1 5 5 LEU N N 15 116.000 0.00 . 1 . . . . A 5 LEU N . 36730 1 37 . 1 . 1 6 6 DAL H H 1 7.862 0.00 . 1 . . . . A 6 DAL H . 36730 1 38 . 1 . 1 6 6 DAL HA H 1 4.578 0.00 . 1 . . . . A 6 DAL HA . 36730 1 39 . 1 . 1 6 6 DAL HB1 H 1 3.474 0.00 . 1 . . . . A 6 DAL HB1 . 36730 1 40 . 1 . 1 6 6 DAL HB2 H 1 2.885 0.00 . 1 . . . . A 6 DAL HB2 . 36730 1 41 . 1 . 1 6 6 DAL HB3 H 1 3.474 0.00 . 1 . . . . A 6 DAL HB3 . 36730 1 42 . 1 . 1 6 6 DAL C C 13 172.550 0.00 . 1 . . . . A 6 DAL C . 36730 1 43 . 1 . 1 6 6 DAL CA C 13 54.876 0.00 . 1 . . . . A 6 DAL CA . 36730 1 44 . 1 . 1 6 6 DAL CB C 13 32.564 0.00 . 1 . . . . A 6 DAL CB . 36730 1 45 . 1 . 1 6 6 DAL N N 15 112.231 0.00 . 1 . . . . A 6 DAL N . 36730 1 46 . 1 . 1 7 7 DBU H H 1 9.179 0.00 . 1 . . . . A 7 DBU H . 36730 1 47 . 1 . 1 7 7 DBU HB H 1 6.001 0.00 . 1 . . . . A 7 DBU HB . 36730 1 48 . 1 . 1 7 7 DBU HG1 H 1 1.844 0.00 . 1 . . . . A 7 DBU HG1 . 36730 1 49 . 1 . 1 7 7 DBU HG2 H 1 1.844 0.00 . 1 . . . . A 7 DBU HG2 . 36730 1 50 . 1 . 1 7 7 DBU HG3 H 1 1.844 0.00 . 1 . . . . A 7 DBU HG3 . 36730 1 51 . 1 . 1 7 7 DBU C C 13 169.673 0.04 . 1 . . . . A 7 DBU C . 36730 1 52 . 1 . 1 7 7 DBU CA C 13 131.816 0.00 . 1 . . . . A 7 DBU CA . 36730 1 53 . 1 . 1 7 7 DBU CB C 13 124.906 0.00 . 1 . . . . A 7 DBU CB . 36730 1 54 . 1 . 1 7 7 DBU CG C 13 12.038 0.00 . 1 . . . . A 7 DBU CG . 36730 1 55 . 1 . 1 7 7 DBU N N 15 122.446 0.00 . 1 . . . . A 7 DBU N . 36730 1 56 . 1 . 1 8 8 ALA H H 1 8.986 0.00 . 1 . . . . A 8 ALA H . 36730 1 57 . 1 . 1 8 8 ALA HA H 1 4.079 0.00 . 1 . . . . A 8 ALA HA . 36730 1 58 . 1 . 1 8 8 ALA HB1 H 1 1.499 0.00 . 1 . . . . A 8 ALA HB1 . 36730 1 59 . 1 . 1 8 8 ALA HB2 H 1 1.499 0.00 . 1 . . . . A 8 ALA HB2 . 36730 1 60 . 1 . 1 8 8 ALA HB3 H 1 1.499 0.00 . 1 . . . . A 8 ALA HB3 . 36730 1 61 . 1 . 1 8 8 ALA C C 13 177.688 0.04 . 1 . . . . A 8 ALA C . 36730 1 62 . 1 . 1 8 8 ALA CA C 13 53.565 0.03 . 1 . . . . A 8 ALA CA . 36730 1 63 . 1 . 1 8 8 ALA CB C 13 16.595 0.00 . 1 . . . . A 8 ALA CB . 36730 1 64 . 1 . 1 8 8 ALA N N 15 124.427 0.00 . 1 . . . . A 8 ALA N . 36730 1 65 . 1 . 1 9 9 VAL H H 1 7.682 0.00 . 1 . . . . A 9 VAL H . 36730 1 66 . 1 . 1 9 9 VAL HA H 1 3.755 0.00 . 1 . . . . A 9 VAL HA . 36730 1 67 . 1 . 1 9 9 VAL HB H 1 2.367 0.00 . 1 . . . . A 9 VAL HB . 36730 1 68 . 1 . 1 9 9 VAL HG11 H 1 1.044 0.00 . 1 . . . . A 9 VAL HG11 . 36730 1 69 . 1 . 1 9 9 VAL HG12 H 1 1.044 0.00 . 1 . . . . A 9 VAL HG12 . 36730 1 70 . 1 . 1 9 9 VAL HG13 H 1 1.044 0.00 . 1 . . . . A 9 VAL HG13 . 36730 1 71 . 1 . 1 9 9 VAL HG21 H 1 1.127 0.00 . 1 . . . . A 9 VAL HG21 . 36730 1 72 . 1 . 1 9 9 VAL HG22 H 1 1.127 0.00 . 1 . . . . A 9 VAL HG22 . 36730 1 73 . 1 . 1 9 9 VAL HG23 H 1 1.127 0.00 . 1 . . . . A 9 VAL HG23 . 36730 1 74 . 1 . 1 9 9 VAL C C 13 175.839 0.00 . 1 . . . . A 9 VAL C . 36730 1 75 . 1 . 1 9 9 VAL CA C 13 64.537 0.00 . 1 . . . . A 9 VAL CA . 36730 1 76 . 1 . 1 9 9 VAL CB C 13 29.917 0.00 . 1 . . . . A 9 VAL CB . 36730 1 77 . 1 . 1 9 9 VAL CG1 C 13 19.099 0.00 . 1 . . . . A 9 VAL CG1 . 36730 1 78 . 1 . 1 9 9 VAL CG2 C 13 20.283 0.00 . 1 . . . . A 9 VAL CG2 . 36730 1 79 . 1 . 1 9 9 VAL N N 15 116.269 0.00 . 1 . . . . A 9 VAL N . 36730 1 80 . 1 . 1 10 10 CYS H H 1 7.691 0.00 . 1 . . . . A 10 CYS H . 36730 1 81 . 1 . 1 10 10 CYS HA H 1 4.018 0.00 . 1 . . . . A 10 CYS HA . 36730 1 82 . 1 . 1 10 10 CYS HB2 H 1 2.986 0.00 . 1 . . . . A 10 CYS HB2 . 36730 1 83 . 1 . 1 10 10 CYS HB3 H 1 2.947 0.00 . 1 . . . . A 10 CYS HB3 . 36730 1 84 . 1 . 1 10 10 CYS C C 13 174.112 0.00 . 1 . . . . A 10 CYS C . 36730 1 85 . 1 . 1 10 10 CYS CA C 13 60.154 0.00 . 1 . . . . A 10 CYS CA . 36730 1 86 . 1 . 1 10 10 CYS CB C 13 32.034 0.00 . 1 . . . . A 10 CYS CB . 36730 1 87 . 1 . 1 10 10 CYS N N 15 119.878 0.00 . 1 . . . . A 10 CYS N . 36730 1 88 . 1 . 1 11 11 ALA H H 1 8.217 0.00 . 1 . . . . A 11 ALA H . 36730 1 89 . 1 . 1 11 11 ALA HA H 1 3.927 0.00 . 1 . . . . A 11 ALA HA . 36730 1 90 . 1 . 1 11 11 ALA HB1 H 1 1.436 0.00 . 1 . . . . A 11 ALA HB1 . 36730 1 91 . 1 . 1 11 11 ALA HB2 H 1 1.436 0.00 . 1 . . . . A 11 ALA HB2 . 36730 1 92 . 1 . 1 11 11 ALA HB3 H 1 1.436 0.00 . 1 . . . . A 11 ALA HB3 . 36730 1 93 . 1 . 1 11 11 ALA C C 13 176.905 0.03 . 1 . . . . A 11 ALA C . 36730 1 94 . 1 . 1 11 11 ALA CA C 13 53.878 0.00 . 1 . . . . A 11 ALA CA . 36730 1 95 . 1 . 1 11 11 ALA CB C 13 16.102 0.00 . 1 . . . . A 11 ALA CB . 36730 1 96 . 1 . 1 11 11 ALA N N 15 120.263 0.00 . 1 . . . . A 11 ALA N . 36730 1 97 . 1 . 1 12 12 DAL H H 1 8.418 0.00 . 1 . . . . A 12 DAL H . 36730 1 98 . 1 . 1 12 12 DAL HA H 1 3.966 0.00 . 1 . . . . A 12 DAL HA . 36730 1 99 . 1 . 1 12 12 DAL HB1 H 1 1.460 0.00 . 1 . . . . A 12 DAL HB1 . 36730 1 100 . 1 . 1 12 12 DAL HB2 H 1 1.460 0.00 . 1 . . . . A 12 DAL HB2 . 36730 1 101 . 1 . 1 12 12 DAL HB3 H 1 1.460 0.00 . 1 . . . . A 12 DAL HB3 . 36730 1 102 . 1 . 1 12 12 DAL C C 13 174.215 0.03 . 1 . . . . A 12 DAL C . 36730 1 103 . 1 . 1 12 12 DAL CA C 13 50.377 0.01 . 1 . . . . A 12 DAL CA . 36730 1 104 . 1 . 1 12 12 DAL CB C 13 14.675 0.00 . 1 . . . . A 12 DAL CB . 36730 1 105 . 1 . 1 12 12 DAL N N 15 117.193 0.00 . 1 . . . . A 12 DAL N . 36730 1 106 . 1 . 1 13 13 ALA H H 1 8.092 0.00 . 1 . . . . A 13 ALA H . 36730 1 107 . 1 . 1 13 13 ALA HA H 1 4.073 0.00 . 1 . . . . A 13 ALA HA . 36730 1 108 . 1 . 1 13 13 ALA HB1 H 1 1.519 0.00 . 1 . . . . A 13 ALA HB1 . 36730 1 109 . 1 . 1 13 13 ALA HB2 H 1 1.519 0.00 . 1 . . . . A 13 ALA HB2 . 36730 1 110 . 1 . 1 13 13 ALA HB3 H 1 1.519 0.00 . 1 . . . . A 13 ALA HB3 . 36730 1 111 . 1 . 1 13 13 ALA C C 13 177.385 0.03 . 1 . . . . A 13 ALA C . 36730 1 112 . 1 . 1 13 13 ALA CA C 13 53.954 0.04 . 1 . . . . A 13 ALA CA . 36730 1 113 . 1 . 1 13 13 ALA CB C 13 16.360 0.00 . 1 . . . . A 13 ALA CB . 36730 1 114 . 1 . 1 13 13 ALA N N 15 121.935 0.00 . 1 . . . . A 13 ALA N . 36730 1 115 . 1 . 1 14 14 VAL H H 1 7.910 0.00 . 1 . . . . A 14 VAL H . 36730 1 116 . 1 . 1 14 14 VAL HA H 1 3.507 0.00 . 1 . . . . A 14 VAL HA . 36730 1 117 . 1 . 1 14 14 VAL HB H 1 2.178 0.00 . 1 . . . . A 14 VAL HB . 36730 1 118 . 1 . 1 14 14 VAL HG11 H 1 0.924 0.00 . 1 . . . . A 14 VAL HG11 . 36730 1 119 . 1 . 1 14 14 VAL HG12 H 1 0.924 0.00 . 1 . . . . A 14 VAL HG12 . 36730 1 120 . 1 . 1 14 14 VAL HG13 H 1 0.924 0.00 . 1 . . . . A 14 VAL HG13 . 36730 1 121 . 1 . 1 14 14 VAL HG21 H 1 1.050 0.00 . 1 . . . . A 14 VAL HG21 . 36730 1 122 . 1 . 1 14 14 VAL HG22 H 1 1.050 0.00 . 1 . . . . A 14 VAL HG22 . 36730 1 123 . 1 . 1 14 14 VAL HG23 H 1 1.050 0.00 . 1 . . . . A 14 VAL HG23 . 36730 1 124 . 1 . 1 14 14 VAL C C 13 174.551 0.06 . 1 . . . . A 14 VAL C . 36730 1 125 . 1 . 1 14 14 VAL CA C 13 64.788 0.00 . 1 . . . . A 14 VAL CA . 36730 1 126 . 1 . 1 14 14 VAL CB C 13 30.124 0.00 . 1 . . . . A 14 VAL CB . 36730 1 127 . 1 . 1 14 14 VAL CG1 C 13 19.181 0.00 . 1 . . . . A 14 VAL CG1 . 36730 1 128 . 1 . 1 14 14 VAL CG2 C 13 20.716 0.00 . 1 . . . . A 14 VAL CG2 . 36730 1 129 . 1 . 1 14 14 VAL N N 15 117.259 0.00 . 1 . . . . A 14 VAL N . 36730 1 130 . 1 . 1 15 15 DAL H H 1 8.556 0.00 . 1 . . . . A 15 DAL H . 36730 1 131 . 1 . 1 15 15 DAL HA H 1 3.919 0.00 . 1 . . . . A 15 DAL HA . 36730 1 132 . 1 . 1 15 15 DAL HB1 H 1 1.423 0.00 . 1 . . . . A 15 DAL HB1 . 36730 1 133 . 1 . 1 15 15 DAL HB2 H 1 1.423 0.00 . 1 . . . . A 15 DAL HB2 . 36730 1 134 . 1 . 1 15 15 DAL HB3 H 1 1.423 0.00 . 1 . . . . A 15 DAL HB3 . 36730 1 135 . 1 . 1 15 15 DAL C C 13 175.186 0.00 . 1 . . . . A 15 DAL C . 36730 1 136 . 1 . 1 15 15 DAL CA C 13 50.216 0.01 . 1 . . . . A 15 DAL CA . 36730 1 137 . 1 . 1 15 15 DAL CB C 13 14.716 0.00 . 1 . . . . A 15 DAL CB . 36730 1 138 . 1 . 1 15 15 DAL N N 15 119.200 0.00 . 1 . . . . A 15 DAL N . 36730 1 139 . 1 . 1 16 16 VAL H H 1 8.590 0.00 . 1 . . . . A 16 VAL H . 36730 1 140 . 1 . 1 16 16 VAL HA H 1 3.736 0.00 . 1 . . . . A 16 VAL HA . 36730 1 141 . 1 . 1 16 16 VAL HB H 1 2.377 0.00 . 1 . . . . A 16 VAL HB . 36730 1 142 . 1 . 1 16 16 VAL HG11 H 1 1.050 0.00 . 1 . . . . A 16 VAL HG11 . 36730 1 143 . 1 . 1 16 16 VAL HG12 H 1 1.050 0.00 . 1 . . . . A 16 VAL HG12 . 36730 1 144 . 1 . 1 16 16 VAL HG13 H 1 1.050 0.00 . 1 . . . . A 16 VAL HG13 . 36730 1 145 . 1 . 1 16 16 VAL HG21 H 1 1.170 0.00 . 1 . . . . A 16 VAL HG21 . 36730 1 146 . 1 . 1 16 16 VAL HG22 H 1 1.170 0.00 . 1 . . . . A 16 VAL HG22 . 36730 1 147 . 1 . 1 16 16 VAL HG23 H 1 1.170 0.00 . 1 . . . . A 16 VAL HG23 . 36730 1 148 . 1 . 1 16 16 VAL C C 13 175.942 0.04 . 1 . . . . A 16 VAL C . 36730 1 149 . 1 . 1 16 16 VAL CA C 13 65.691 0.00 . 1 . . . . A 16 VAL CA . 36730 1 150 . 1 . 1 16 16 VAL CB C 13 30.044 0.00 . 1 . . . . A 16 VAL CB . 36730 1 151 . 1 . 1 16 16 VAL CG1 C 13 19.178 0.00 . 1 . . . . A 16 VAL CG1 . 36730 1 152 . 1 . 1 16 16 VAL CG2 C 13 20.873 0.00 . 1 . . . . A 16 VAL CG2 . 36730 1 153 . 1 . 1 16 16 VAL N N 15 119.775 0.00 . 1 . . . . A 16 VAL N . 36730 1 154 . 1 . 1 17 17 DBU H H 1 9.479 0.00 . 1 . . . . A 17 DBU H . 36730 1 155 . 1 . 1 17 17 DBU HB H 1 6.242 0.00 . 1 . . . . A 17 DBU HB . 36730 1 156 . 1 . 1 17 17 DBU HG1 H 1 1.848 0.00 . 1 . . . . A 17 DBU HG1 . 36730 1 157 . 1 . 1 17 17 DBU HG2 H 1 1.848 0.00 . 1 . . . . A 17 DBU HG2 . 36730 1 158 . 1 . 1 17 17 DBU HG3 H 1 1.848 0.00 . 1 . . . . A 17 DBU HG3 . 36730 1 159 . 1 . 1 17 17 DBU C C 13 170.142 0.03 . 1 . . . . A 17 DBU C . 36730 1 160 . 1 . 1 17 17 DBU CA C 13 132.468 0.12 . 1 . . . . A 17 DBU CA . 36730 1 161 . 1 . 1 17 17 DBU CB C 13 127.392 0.00 . 1 . . . . A 17 DBU CB . 36730 1 162 . 1 . 1 17 17 DBU CG C 13 12.267 0.01 . 1 . . . . A 17 DBU CG . 36730 1 163 . 1 . 1 17 17 DBU N N 15 121.875 0.00 . 1 . . . . A 17 DBU N . 36730 1 164 . 1 . 1 18 18 VAL H H 1 8.535 0.00 . 1 . . . . A 18 VAL H . 36730 1 165 . 1 . 1 18 18 VAL HA H 1 3.902 0.00 . 1 . . . . A 18 VAL HA . 36730 1 166 . 1 . 1 18 18 VAL HB H 1 2.351 0.00 . 1 . . . . A 18 VAL HB . 36730 1 167 . 1 . 1 18 18 VAL HG11 H 1 1.058 0.00 . 1 . . . . A 18 VAL HG11 . 36730 1 168 . 1 . 1 18 18 VAL HG12 H 1 1.058 0.00 . 1 . . . . A 18 VAL HG12 . 36730 1 169 . 1 . 1 18 18 VAL HG13 H 1 1.058 0.00 . 1 . . . . A 18 VAL HG13 . 36730 1 170 . 1 . 1 18 18 VAL HG21 H 1 1.119 0.00 . 1 . . . . A 18 VAL HG21 . 36730 1 171 . 1 . 1 18 18 VAL HG22 H 1 1.119 0.00 . 1 . . . . A 18 VAL HG22 . 36730 1 172 . 1 . 1 18 18 VAL HG23 H 1 1.119 0.00 . 1 . . . . A 18 VAL HG23 . 36730 1 173 . 1 . 1 18 18 VAL C C 13 175.098 0.00 . 1 . . . . A 18 VAL C . 36730 1 174 . 1 . 1 18 18 VAL CA C 13 65.313 0.00 . 1 . . . . A 18 VAL CA . 36730 1 175 . 1 . 1 18 18 VAL CB C 13 30.005 0.00 . 1 . . . . A 18 VAL CB . 36730 1 176 . 1 . 1 18 18 VAL CG1 C 13 19.621 0.00 . 1 . . . . A 18 VAL CG1 . 36730 1 177 . 1 . 1 18 18 VAL CG2 C 13 21.078 0.00 . 1 . . . . A 18 VAL CG2 . 36730 1 178 . 1 . 1 18 18 VAL N N 15 120.616 0.00 . 1 . . . . A 18 VAL N . 36730 1 179 . 1 . 1 19 19 ALA H H 1 8.307 0.00 . 1 . . . . A 19 ALA H . 36730 1 180 . 1 . 1 19 19 ALA HA H 1 4.175 0.00 . 1 . . . . A 19 ALA HA . 36730 1 181 . 1 . 1 19 19 ALA HB1 H 1 1.703 0.00 . 1 . . . . A 19 ALA HB1 . 36730 1 182 . 1 . 1 19 19 ALA HB2 H 1 1.703 0.00 . 1 . . . . A 19 ALA HB2 . 36730 1 183 . 1 . 1 19 19 ALA HB3 H 1 1.703 0.00 . 1 . . . . A 19 ALA HB3 . 36730 1 184 . 1 . 1 19 19 ALA C C 13 177.116 0.06 . 1 . . . . A 19 ALA C . 36730 1 185 . 1 . 1 19 19 ALA CA C 13 54.163 0.01 . 1 . . . . A 19 ALA CA . 36730 1 186 . 1 . 1 19 19 ALA CB C 13 15.829 0.00 . 1 . . . . A 19 ALA CB . 36730 1 187 . 1 . 1 19 19 ALA N N 15 122.585 0.00 . 1 . . . . A 19 ALA N . 36730 1 188 . 1 . 1 20 20 DBB H H 1 9.310 0.00 . 1 . . . . A 20 DBB H . 36730 1 189 . 1 . 1 20 20 DBB HA H 1 3.466 0.00 . 1 . . . . A 20 DBB HA . 36730 1 190 . 1 . 1 20 20 DBB HB2 H 1 3.638 0.00 . 1 . . . . A 20 DBB HB2 . 36730 1 191 . 1 . 1 20 20 DBB HG1 H 1 1.287 0.00 . 1 . . . . A 20 DBB HG1 . 36730 1 192 . 1 . 1 20 20 DBB HG2 H 1 1.287 0.00 . 1 . . . . A 20 DBB HG2 . 36730 1 193 . 1 . 1 20 20 DBB HG3 H 1 1.287 0.00 . 1 . . . . A 20 DBB HG3 . 36730 1 194 . 1 . 1 20 20 DBB C C 13 173.062 0.08 . 1 . . . . A 20 DBB C . 36730 1 195 . 1 . 1 20 20 DBB CA C 13 57.111 0.01 . 1 . . . . A 20 DBB CA . 36730 1 196 . 1 . 1 20 20 DBB CB C 13 42.881 0.02 . 1 . . . . A 20 DBB CB . 36730 1 197 . 1 . 1 20 20 DBB CG C 13 19.990 0.00 . 1 . . . . A 20 DBB CG . 36730 1 198 . 1 . 1 20 20 DBB N N 15 113.630 0.00 . 1 . . . . A 20 DBB N . 36730 1 199 . 1 . 1 21 21 TRP H H 1 8.187 0.00 . 1 . . . . A 21 TRP H . 36730 1 200 . 1 . 1 21 21 TRP HA H 1 4.367 0.00 . 1 . . . . A 21 TRP HA . 36730 1 201 . 1 . 1 21 21 TRP HB2 H 1 3.420 0.00 . 1 . . . . A 21 TRP HB2 . 36730 1 202 . 1 . 1 21 21 TRP HB3 H 1 3.511 0.00 . 1 . . . . A 21 TRP HB3 . 36730 1 203 . 1 . 1 21 21 TRP HD1 H 1 6.934 0.00 . 1 . . . . A 21 TRP HD1 . 36730 1 204 . 1 . 1 21 21 TRP HE1 H 1 10.271 0.00 . 1 . . . . A 21 TRP HE1 . 36730 1 205 . 1 . 1 21 21 TRP HE3 H 1 7.573 0.00 . 1 . . . . A 21 TRP HE3 . 36730 1 206 . 1 . 1 21 21 TRP HH2 H 1 7.060 0.00 . 1 . . . . A 21 TRP HH2 . 36730 1 207 . 1 . 1 21 21 TRP HZ2 H 1 7.296 0.00 . 1 . . . . A 21 TRP HZ2 . 36730 1 208 . 1 . 1 21 21 TRP HZ3 H 1 6.968 0.00 . 1 . . . . A 21 TRP HZ3 . 36730 1 209 . 1 . 1 21 21 TRP C C 13 176.231 0.00 . 1 . . . . A 21 TRP C . 36730 1 210 . 1 . 1 21 21 TRP CA C 13 59.786 0.00 . 1 . . . . A 21 TRP CA . 36730 1 211 . 1 . 1 21 21 TRP CB C 13 27.685 0.01 . 1 . . . . A 21 TRP CB . 36730 1 212 . 1 . 1 21 21 TRP CD1 C 13 124.662 0.00 . 1 . . . . A 21 TRP CD1 . 36730 1 213 . 1 . 1 21 21 TRP CD2 C 13 128.353 0.01 . 1 . . . . A 21 TRP CD2 . 36730 1 214 . 1 . 1 21 21 TRP CE2 C 13 137.674 0.02 . 1 . . . . A 21 TRP CE2 . 36730 1 215 . 1 . 1 21 21 TRP CE3 C 13 118.638 0.00 . 1 . . . . A 21 TRP CE3 . 36730 1 216 . 1 . 1 21 21 TRP CG C 13 109.553 0.02 . 1 . . . . A 21 TRP CG . 36730 1 217 . 1 . 1 21 21 TRP CH2 C 13 121.827 0.00 . 1 . . . . A 21 TRP CH2 . 36730 1 218 . 1 . 1 21 21 TRP CZ2 C 13 111.918 0.00 . 1 . . . . A 21 TRP CZ2 . 36730 1 219 . 1 . 1 21 21 TRP CZ3 C 13 119.335 0.00 . 1 . . . . A 21 TRP CZ3 . 36730 1 220 . 1 . 1 21 21 TRP N N 15 123.797 0.00 . 1 . . . . A 21 TRP N . 36730 1 221 . 1 . 1 21 21 TRP NE1 N 15 127.808 0.00 . 1 . . . . A 21 TRP NE1 . 36730 1 222 . 1 . 1 22 22 TYR H H 1 8.771 0.00 . 1 . . . . A 22 TYR H . 36730 1 223 . 1 . 1 22 22 TYR HA H 1 3.748 0.00 . 1 . . . . A 22 TYR HA . 36730 1 224 . 1 . 1 22 22 TYR HB2 H 1 2.877 0.00 . 1 . . . . A 22 TYR HB2 . 36730 1 225 . 1 . 1 22 22 TYR HB3 H 1 2.627 0.00 . 1 . . . . A 22 TYR HB3 . 36730 1 226 . 1 . 1 22 22 TYR HD1 H 1 6.612 0.00 . 3 . . . . A 22 TYR HD1 . 36730 1 227 . 1 . 1 22 22 TYR HD2 H 1 6.612 0.00 . 3 . . . . A 22 TYR HD2 . 36730 1 228 . 1 . 1 22 22 TYR HE1 H 1 6.562 0.00 . 3 . . . . A 22 TYR HE1 . 36730 1 229 . 1 . 1 22 22 TYR HE2 H 1 6.562 0.00 . 3 . . . . A 22 TYR HE2 . 36730 1 230 . 1 . 1 22 22 TYR C C 13 174.987 0.03 . 1 . . . . A 22 TYR C . 36730 1 231 . 1 . 1 22 22 TYR CA C 13 60.488 0.00 . 1 . . . . A 22 TYR CA . 36730 1 232 . 1 . 1 22 22 TYR CB C 13 37.356 0.02 . 1 . . . . A 22 TYR CB . 36730 1 233 . 1 . 1 22 22 TYR CD1 C 13 130.774 0.00 . 3 . . . . A 22 TYR CD1 . 36730 1 234 . 1 . 1 22 22 TYR CD2 C 13 130.774 0.00 . 3 . . . . A 22 TYR CD2 . 36730 1 235 . 1 . 1 22 22 TYR CE1 C 13 115.808 0.00 . 3 . . . . A 22 TYR CE1 . 36730 1 236 . 1 . 1 22 22 TYR CE2 C 13 115.808 0.00 . 3 . . . . A 22 TYR CE2 . 36730 1 237 . 1 . 1 22 22 TYR CG C 13 128.536 0.00 . 1 . . . . A 22 TYR CG . 36730 1 238 . 1 . 1 22 22 TYR CZ C 13 156.795 0.00 . 1 . . . . A 22 TYR CZ . 36730 1 239 . 1 . 1 22 22 TYR N N 15 117.390 0.00 . 1 . . . . A 22 TYR N . 36730 1 240 . 1 . 1 23 23 TYR H H 1 8.391 0.00 . 1 . . . . A 23 TYR H . 36730 1 241 . 1 . 1 23 23 TYR HA H 1 4.495 0.00 . 1 . . . . A 23 TYR HA . 36730 1 242 . 1 . 1 23 23 TYR HB2 H 1 2.704 0.00 . 1 . . . . A 23 TYR HB2 . 36730 1 243 . 1 . 1 23 23 TYR HB3 H 1 3.209 0.01 . 1 . . . . A 23 TYR HB3 . 36730 1 244 . 1 . 1 23 23 TYR HD1 H 1 7.279 0.00 . 3 . . . . A 23 TYR HD1 . 36730 1 245 . 1 . 1 23 23 TYR HD2 H 1 7.279 0.00 . 3 . . . . A 23 TYR HD2 . 36730 1 246 . 1 . 1 23 23 TYR HE1 H 1 6.749 0.00 . 3 . . . . A 23 TYR HE1 . 36730 1 247 . 1 . 1 23 23 TYR HE2 H 1 6.749 0.00 . 3 . . . . A 23 TYR HE2 . 36730 1 248 . 1 . 1 23 23 TYR C C 13 174.378 0.01 . 1 . . . . A 23 TYR C . 36730 1 249 . 1 . 1 23 23 TYR CA C 13 56.656 0.00 . 1 . . . . A 23 TYR CA . 36730 1 250 . 1 . 1 23 23 TYR CB C 13 36.386 0.02 . 1 . . . . A 23 TYR CB . 36730 1 251 . 1 . 1 23 23 TYR CD1 C 13 131.003 0.00 . 3 . . . . A 23 TYR CD1 . 36730 1 252 . 1 . 1 23 23 TYR CD2 C 13 131.003 0.00 . 3 . . . . A 23 TYR CD2 . 36730 1 253 . 1 . 1 23 23 TYR CE1 C 13 115.617 0.00 . 1 . . . . A 23 TYR CE1 . 36730 1 254 . 1 . 1 23 23 TYR CE2 C 13 115.676 0.00 . 1 . . . . A 23 TYR CE2 . 36730 1 255 . 1 . 1 23 23 TYR CG C 13 129.999 0.00 . 1 . . . . A 23 TYR CG . 36730 1 256 . 1 . 1 23 23 TYR CZ C 13 157.065 0.01 . 1 . . . . A 23 TYR CZ . 36730 1 257 . 1 . 1 23 23 TYR N N 15 111.144 0.00 . 1 . . . . A 23 TYR N . 36730 1 258 . 1 . 1 24 24 GLY H H 1 7.775 0.00 . 1 . . . . A 24 GLY H . 36730 1 259 . 1 . 1 24 24 GLY HA2 H 1 3.913 0.00 . 2 . . . . A 24 GLY HA2 . 36730 1 260 . 1 . 1 24 24 GLY HA3 H 1 3.913 0.00 . 2 . . . . A 24 GLY HA3 . 36730 1 261 . 1 . 1 24 24 GLY C C 13 170.213 0.00 . 1 . . . . A 24 GLY C . 36730 1 262 . 1 . 1 24 24 GLY CA C 13 45.797 0.00 . 1 . . . . A 24 GLY CA . 36730 1 263 . 1 . 1 24 24 GLY N N 15 107.988 0.00 . 1 . . . . A 24 GLY N . 36730 1 264 . 1 . 1 25 25 TEE HA H 1 7.227 0.00 . 1 . . . . A 25 TEE HA . 36730 1 265 . 1 . 1 25 25 TEE HB2 H 1 5.452 0.00 . 1 . . . . A 25 TEE HB2 . 36730 1 266 . 1 . 1 25 25 TEE HN1 H 1 10.699 0.00 . 1 . . . . A 25 TEE HN1 . 36730 1 267 . 1 . 1 25 25 TEE CA C 13 135.335 0.00 . 1 . . . . A 25 TEE CA . 36730 1 268 . 1 . 1 25 25 TEE CB C 13 98.815 0.00 . 1 . . . . A 25 TEE CB . 36730 1 269 . 1 . 1 25 25 TEE N N 15 134.224 0.00 . 1 . . . . A 25 TEE N . 36730 1 stop_ save_