################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 16707 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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 'spectral rsolution' _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 COSY' . . . 16707 1 2 '2D 1H-1H NOESY' . . . 16707 1 3 '2D 1H-1H TOCSY' . . . 16707 1 4 '2D 1H-13C HSQC' . . . 16707 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_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.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 2KT Q4 H 1 1.092 0.020 . 1 . . . . 1 2KT Q4 . 16707 1 2 . 1 1 1 1 2KT C4 C 13 5.695 0.400 . 1 . . . . 1 2KT C4 . 16707 1 3 . 1 1 1 1 2KT C3 C 13 30.211 0.400 . 1 . . . . 1 2KT C3 . 16707 1 4 . 1 1 1 1 2KT H32 H 1 1.096 0.020 . 2 . . . . 1 2KT H32 . 16707 1 5 . 1 1 1 1 2KT H33 H 1 1.096 0.020 . 2 . . . . 1 2KT H33 . 16707 1 6 . 1 1 2 2 ILE H H 1 8.441 0.020 . 1 . . . . 2 ILE H . 16707 1 7 . 1 1 2 2 ILE HA H 1 4.245 0.020 . 1 . . . . 2 ILE HA . 16707 1 8 . 1 1 2 2 ILE HB H 1 1.943 0.020 . 1 . . . . 2 ILE HB . 16707 1 9 . 1 1 2 2 ILE HD11 H 1 0.957 0.020 . 1 . . . . 2 ILE HD1 . 16707 1 10 . 1 1 2 2 ILE HD12 H 1 0.957 0.020 . 1 . . . . 2 ILE HD1 . 16707 1 11 . 1 1 2 2 ILE HD13 H 1 0.957 0.020 . 1 . . . . 2 ILE HD1 . 16707 1 12 . 1 1 2 2 ILE HG12 H 1 1.622 0.020 . 2 . . . . 2 ILE HG12 . 16707 1 13 . 1 1 2 2 ILE HG13 H 1 1.263 0.020 . 2 . . . . 2 ILE HG13 . 16707 1 14 . 1 1 2 2 ILE HG21 H 1 0.989 0.020 . 1 . . . . 2 ILE HG2 . 16707 1 15 . 1 1 2 2 ILE HG22 H 1 0.989 0.020 . 1 . . . . 2 ILE HG2 . 16707 1 16 . 1 1 2 2 ILE HG23 H 1 0.989 0.020 . 1 . . . . 2 ILE HG2 . 16707 1 17 . 1 1 2 2 ILE CA C 13 58.776 0.400 . 1 . . . . 2 ILE CA . 16707 1 18 . 1 1 2 2 ILE CB C 13 35.529 0.400 . 1 . . . . 2 ILE CB . 16707 1 19 . 1 1 2 2 ILE CD1 C 13 9.712 0.400 . 1 . . . . 2 ILE CD1 . 16707 1 20 . 1 1 2 2 ILE CG1 C 13 25.191 0.400 . 1 . . . . 2 ILE CG1 . 16707 1 21 . 1 1 2 2 ILE CG2 C 13 14.641 0.400 . 1 . . . . 2 ILE CG2 . 16707 1 22 . 1 1 3 3 ABA H H 1 8.286 0.020 . 1 . . . . 3 ABA H . 16707 1 23 . 1 1 3 3 ABA CA C 13 57.694 0.400 . 1 . . . . 3 ABA CA . 16707 1 24 . 1 1 3 3 ABA HA H 1 4.714 0.020 . 1 . . . . 3 ABA HA . 16707 1 25 . 1 1 3 3 ABA CB C 13 40.477 0.400 . 1 . . . . 3 ABA CB . 16707 1 26 . 1 1 3 3 ABA HB H 1 3.714 0.020 . 1 . . . . 3 ABA HB . 16707 1 27 . 1 1 3 3 ABA CG C 13 18.613 0.400 . 1 . . . . 3 ABA CG . 16707 1 28 . 1 1 3 3 ABA QG H 1 1.316 0.020 . 1 . . . . 3 ABA QG . 16707 1 29 . 1 1 4 4 LEU H H 1 7.803 0.020 . 1 . . . . 4 LEU H . 16707 1 30 . 1 1 4 4 LEU HA H 1 4.556 0.020 . 1 . . . . 4 LEU HA . 16707 1 31 . 1 1 4 4 LEU HB2 H 1 1.811 0.020 . 2 . . . . 4 LEU HB2 . 16707 1 32 . 1 1 4 4 LEU HB3 H 1 1.765 0.020 . 2 . . . . 4 LEU HB3 . 16707 1 33 . 1 1 4 4 LEU HD11 H 1 0.903 0.020 . 2 . . . . 4 LEU HD1 . 16707 1 34 . 1 1 4 4 LEU HD12 H 1 0.903 0.020 . 2 . . . . 4 LEU HD1 . 16707 1 35 . 1 1 4 4 LEU HD13 H 1 0.903 0.020 . 2 . . . . 4 LEU HD1 . 16707 1 36 . 1 1 4 4 LEU HD21 H 1 0.891 0.020 . 2 . . . . 4 LEU HD2 . 16707 1 37 . 1 1 4 4 LEU HD22 H 1 0.891 0.020 . 2 . . . . 4 LEU HD2 . 16707 1 38 . 1 1 4 4 LEU HD23 H 1 0.891 0.020 . 2 . . . . 4 LEU HD2 . 16707 1 39 . 1 1 4 4 LEU HG H 1 1.616 0.020 . 1 . . . . 4 LEU HG . 16707 1 40 . 1 1 4 4 LEU CA C 13 52.115 0.400 . 1 . . . . 4 LEU CA . 16707 1 41 . 1 1 4 4 LEU CB C 13 37.742 0.400 . 1 . . . . 4 LEU CB . 16707 1 42 . 1 1 4 4 LEU CD1 C 13 20.482 0.400 . 1 . . . . 4 LEU CD1 . 16707 1 43 . 1 1 4 4 LEU CD2 C 13 21.991 0.400 . 1 . . . . 4 LEU CD2 . 16707 1 44 . 1 1 4 4 LEU CG C 13 24.493 0.400 . 1 . . . . 4 LEU CG . 16707 1 45 . 1 1 5 5 DHA H H 1 9.681 0.020 . 1 . . . . 5 DHA H . 16707 1 46 . 1 1 5 5 DHA CB C 13 105.150 0.400 . 1 . . . . 5 DHA CB . 16707 1 47 . 1 1 5 5 DHA HB2 H 1 5.567 0.020 . 2 . . . . 5 DHA HB2 . 16707 1 48 . 1 1 5 5 DHA HB3 H 1 5.987 0.020 . 2 . . . . 5 DHA HB3 . 16707 1 49 . 1 1 6 6 DBU H H 1 10.158 0.020 . 1 . . . . 6 DBU H . 16707 1 50 . 1 1 6 6 DBU CB C 13 131.695 0.400 . 1 . . . . 6 DBU CB . 16707 1 51 . 1 1 6 6 DBU HB H 1 6.659 0.020 . 1 . . . . 6 DBU HB . 16707 1 52 . 1 1 6 6 DBU CG C 13 11.880 0.400 . 1 . . . . 6 DBU CG . 16707 1 53 . 1 1 6 6 DBU QG H 1 1.882 0.020 . 1 . . . . 6 DBU QG . 16707 1 54 . 1 1 7 7 CYS H H 1 8.060 0.020 . 1 . . . . 7 CYS H . 16707 1 55 . 1 1 7 7 CYS HA H 1 4.280 0.020 . 1 . . . . 7 CYS HA . 16707 1 56 . 1 1 7 7 CYS HB2 H 1 3.183 0.020 . 2 . . . . 7 CYS HB2 . 16707 1 57 . 1 1 7 7 CYS HB3 H 1 3.183 0.020 . 2 . . . . 7 CYS HB3 . 16707 1 58 . 1 1 7 7 CYS CA C 13 55.603 0.400 . 1 . . . . 7 CYS CA . 16707 1 59 . 1 1 7 7 CYS CB C 13 29.850 0.400 . 1 . . . . 7 CYS CB . 16707 1 60 . 1 1 8 8 ALA H H 1 8.237 0.020 . 1 . . . . 8 ALA H . 16707 1 61 . 1 1 8 8 ALA HA H 1 4.218 0.020 . 1 . . . . 8 ALA HA . 16707 1 62 . 1 1 8 8 ALA HB1 H 1 1.610 0.020 . 1 . . . . 8 ALA HB . 16707 1 63 . 1 1 8 8 ALA HB2 H 1 1.610 0.020 . 1 . . . . 8 ALA HB . 16707 1 64 . 1 1 8 8 ALA HB3 H 1 1.610 0.020 . 1 . . . . 8 ALA HB . 16707 1 65 . 1 1 8 8 ALA CA C 13 51.722 0.400 . 1 . . . . 8 ALA CA . 16707 1 66 . 1 1 8 8 ALA CB C 13 15.791 0.400 . 1 . . . . 8 ALA CB . 16707 1 67 . 1 1 9 9 ILE H H 1 7.491 0.020 . 1 . . . . 9 ILE H . 16707 1 68 . 1 1 9 9 ILE HA H 1 4.140 0.020 . 1 . . . . 9 ILE HA . 16707 1 69 . 1 1 9 9 ILE HB H 1 1.965 0.020 . 1 . . . . 9 ILE HB . 16707 1 70 . 1 1 9 9 ILE HD11 H 1 0.884 0.020 . 1 . . . . 9 ILE HD1 . 16707 1 71 . 1 1 9 9 ILE HD12 H 1 0.884 0.020 . 1 . . . . 9 ILE HD1 . 16707 1 72 . 1 1 9 9 ILE HD13 H 1 0.884 0.020 . 1 . . . . 9 ILE HD1 . 16707 1 73 . 1 1 9 9 ILE HG12 H 1 1.525 0.020 . 2 . . . . 9 ILE HG12 . 16707 1 74 . 1 1 9 9 ILE HG13 H 1 1.271 0.020 . 2 . . . . 9 ILE HG13 . 16707 1 75 . 1 1 9 9 ILE HG21 H 1 0.944 0.020 . 1 . . . . 9 ILE HG2 . 16707 1 76 . 1 1 9 9 ILE HG22 H 1 0.944 0.020 . 1 . . . . 9 ILE HG2 . 16707 1 77 . 1 1 9 9 ILE HG23 H 1 0.944 0.020 . 1 . . . . 9 ILE HG2 . 16707 1 78 . 1 1 9 9 ILE CA C 13 59.148 0.400 . 1 . . . . 9 ILE CA . 16707 1 79 . 1 1 9 9 ILE CB C 13 36.183 0.400 . 1 . . . . 9 ILE CB . 16707 1 80 . 1 1 9 9 ILE CD1 C 13 10.279 0.400 . 1 . . . . 9 ILE CD1 . 16707 1 81 . 1 1 9 9 ILE CG1 C 13 24.930 0.400 . 1 . . . . 9 ILE CG1 . 16707 1 82 . 1 1 9 9 ILE CG2 C 13 14.729 0.400 . 1 . . . . 9 ILE CG2 . 16707 1 83 . 1 1 10 10 LEU H H 1 7.744 0.020 . 1 . . . . 10 LEU H . 16707 1 84 . 1 1 10 10 LEU HA H 1 4.305 0.020 . 1 . . . . 10 LEU HA . 16707 1 85 . 1 1 10 10 LEU HB2 H 1 1.753 0.020 . 2 . . . . 10 LEU HB2 . 16707 1 86 . 1 1 10 10 LEU HB3 H 1 1.583 0.020 . 2 . . . . 10 LEU HB3 . 16707 1 87 . 1 1 10 10 LEU HD11 H 1 0.952 0.020 . 2 . . . . 10 LEU HD1 . 16707 1 88 . 1 1 10 10 LEU HD12 H 1 0.952 0.020 . 2 . . . . 10 LEU HD1 . 16707 1 89 . 1 1 10 10 LEU HD13 H 1 0.952 0.020 . 2 . . . . 10 LEU HD1 . 16707 1 90 . 1 1 10 10 LEU HD21 H 1 0.914 0.020 . 2 . . . . 10 LEU HD2 . 16707 1 91 . 1 1 10 10 LEU HD22 H 1 0.914 0.020 . 2 . . . . 10 LEU HD2 . 16707 1 92 . 1 1 10 10 LEU HD23 H 1 0.914 0.020 . 2 . . . . 10 LEU HD2 . 16707 1 93 . 1 1 10 10 LEU HG H 1 1.778 0.020 . 1 . . . . 10 LEU HG . 16707 1 94 . 1 1 10 10 LEU CA C 13 52.820 0.400 . 1 . . . . 10 LEU CA . 16707 1 95 . 1 1 10 10 LEU CB C 13 40.022 0.400 . 1 . . . . 10 LEU CB . 16707 1 96 . 1 1 10 10 LEU CD1 C 13 18.638 0.400 . 1 . . . . 10 LEU CD1 . 16707 1 97 . 1 1 10 10 LEU CD2 C 13 20.278 0.400 . 1 . . . . 10 LEU CD2 . 16707 1 98 . 1 1 10 10 LEU CG C 13 24.440 0.400 . 1 . . . . 10 LEU CG . 16707 1 99 . 1 1 11 11 DAL H H 1 8.263 0.020 . 1 . . . . 11 DAL H . 16707 1 100 . 1 1 11 11 DAL CA C 13 54.545 0.400 . 1 . . . . 11 DAL CA . 16707 1 101 . 1 1 11 11 DAL HA H 1 4.512 0.020 . 1 . . . . 11 DAL HA . 16707 1 102 . 1 1 11 11 DAL CB C 13 32.683 0.400 . 1 . . . . 11 DAL CB . 16707 1 103 . 1 1 11 11 DAL HB2 H 1 2.905 0.020 . 2 . . . . 11 DAL HB2 . 16707 1 104 . 1 1 11 11 DAL HB3 H 1 2.905 0.020 . 2 . . . . 11 DAL HB3 . 16707 1 105 . 1 1 12 12 LYS H H 1 8.199 0.020 . 1 . . . . 12 LYS H . 16707 1 106 . 1 1 12 12 LYS HA H 1 4.679 0.020 . 1 . . . . 12 LYS HA . 16707 1 107 . 1 1 12 12 LYS HB2 H 1 1.906 0.020 . 2 . . . . 12 LYS HB2 . 16707 1 108 . 1 1 12 12 LYS HB3 H 1 1.832 0.020 . 2 . . . . 12 LYS HB3 . 16707 1 109 . 1 1 12 12 LYS HD2 H 1 1.715 0.020 . 2 . . . . 12 LYS HD2 . 16707 1 110 . 1 1 12 12 LYS HD3 H 1 1.715 0.020 . 2 . . . . 12 LYS HD3 . 16707 1 111 . 1 1 12 12 LYS HE2 H 1 3.011 0.020 . 2 . . . . 12 LYS HE2 . 16707 1 112 . 1 1 12 12 LYS HE3 H 1 3.011 0.020 . 2 . . . . 12 LYS HE3 . 16707 1 113 . 1 1 12 12 LYS HG2 H 1 1.528 0.020 . 2 . . . . 12 LYS HG2 . 16707 1 114 . 1 1 12 12 LYS HG3 H 1 1.469 0.020 . 2 . . . . 12 LYS HG3 . 16707 1 115 . 1 1 12 12 LYS HZ1 H 1 7.705 0.020 . 1 . . . . 12 LYS HZ1 . 16707 1 116 . 1 1 12 12 LYS HZ2 H 1 7.705 0.020 . 1 . . . . 12 LYS HZ2 . 16707 1 117 . 1 1 12 12 LYS HZ3 H 1 7.705 0.020 . 1 . . . . 12 LYS HZ3 . 16707 1 118 . 1 1 12 12 LYS CA C 13 50.752 0.400 . 1 . . . . 12 LYS CA . 16707 1 119 . 1 1 12 12 LYS CB C 13 29.686 0.400 . 1 . . . . 12 LYS CB . 16707 1 120 . 1 1 12 12 LYS CD C 13 26.605 0.400 . 1 . . . . 12 LYS CD . 16707 1 121 . 1 1 12 12 LYS CE C 13 39.605 0.400 . 1 . . . . 12 LYS CE . 16707 1 122 . 1 1 12 12 LYS CG C 13 22.129 0.400 . 1 . . . . 12 LYS CG . 16707 1 123 . 1 1 13 13 PRO HA H 1 4.412 0.020 . 1 . . . . 13 PRO HA . 16707 1 124 . 1 1 13 13 PRO HB2 H 1 2.190 0.020 . 2 . . . . 13 PRO HB2 . 16707 1 125 . 1 1 13 13 PRO HB3 H 1 1.927 0.020 . 2 . . . . 13 PRO HB3 . 16707 1 126 . 1 1 13 13 PRO HD2 H 1 3.770 0.020 . 2 . . . . 13 PRO HD2 . 16707 1 127 . 1 1 13 13 PRO HD3 H 1 3.703 0.020 . 2 . . . . 13 PRO HD3 . 16707 1 128 . 1 1 13 13 PRO HG2 H 1 2.092 0.020 . 2 . . . . 13 PRO HG2 . 16707 1 129 . 1 1 13 13 PRO HG3 H 1 1.953 0.020 . 2 . . . . 13 PRO HG3 . 16707 1 130 . 1 1 13 13 PRO CA C 13 61.529 0.400 . 1 . . . . 13 PRO CA . 16707 1 131 . 1 1 13 13 PRO CB C 13 28.866 0.400 . 1 . . . . 13 PRO CB . 16707 1 132 . 1 1 13 13 PRO CD C 13 47.496 0.400 . 1 . . . . 13 PRO CD . 16707 1 133 . 1 1 13 13 PRO CG C 13 24.943 0.400 . 1 . . . . 13 PRO CG . 16707 1 134 . 1 1 14 14 LEU H H 1 8.156 0.020 . 1 . . . . 14 LEU H . 16707 1 135 . 1 1 14 14 LEU HA H 1 4.289 0.020 . 1 . . . . 14 LEU HA . 16707 1 136 . 1 1 14 14 LEU HB2 H 1 1.647 0.020 . 2 . . . . 14 LEU HB2 . 16707 1 137 . 1 1 14 14 LEU HB3 H 1 1.749 0.020 . 2 . . . . 14 LEU HB3 . 16707 1 138 . 1 1 14 14 LEU HD11 H 1 0.919 0.020 . 2 . . . . 14 LEU HD1 . 16707 1 139 . 1 1 14 14 LEU HD12 H 1 0.919 0.020 . 2 . . . . 14 LEU HD1 . 16707 1 140 . 1 1 14 14 LEU HD13 H 1 0.919 0.020 . 2 . . . . 14 LEU HD1 . 16707 1 141 . 1 1 14 14 LEU HD21 H 1 0.924 0.020 . 2 . . . . 14 LEU HD2 . 16707 1 142 . 1 1 14 14 LEU HD22 H 1 0.924 0.020 . 2 . . . . 14 LEU HD2 . 16707 1 143 . 1 1 14 14 LEU HD23 H 1 0.924 0.020 . 2 . . . . 14 LEU HD2 . 16707 1 144 . 1 1 14 14 LEU HG H 1 1.654 0.020 . 1 . . . . 14 LEU HG . 16707 1 145 . 1 1 14 14 LEU CA C 13 52.804 0.400 . 1 . . . . 14 LEU CA . 16707 1 146 . 1 1 14 14 LEU CB C 13 39.287 0.400 . 1 . . . . 14 LEU CB . 16707 1 147 . 1 1 14 14 LEU CD1 C 13 22.252 0.400 . 1 . . . . 14 LEU CD1 . 16707 1 148 . 1 1 14 14 LEU CD2 C 13 20.273 0.400 . 1 . . . . 14 LEU CD2 . 16707 1 149 . 1 1 14 14 LEU CG C 13 24.523 0.400 . 1 . . . . 14 LEU CG . 16707 1 150 . 1 1 15 15 GLY H H 1 8.321 0.020 . 1 . . . . 15 GLY H . 16707 1 151 . 1 1 15 15 GLY HA2 H 1 3.989 0.020 . 2 . . . . 15 GLY HA2 . 16707 1 152 . 1 1 15 15 GLY HA3 H 1 3.886 0.020 . 2 . . . . 15 GLY HA3 . 16707 1 153 . 1 1 15 15 GLY CA C 13 42.866 0.400 . 1 . . . . 15 GLY CA . 16707 1 154 . 1 1 16 16 ASN H H 1 8.240 0.020 . 1 . . . . 16 ASN H . 16707 1 155 . 1 1 16 16 ASN HA H 1 4.777 0.020 . 1 . . . . 16 ASN HA . 16707 1 156 . 1 1 16 16 ASN HB2 H 1 2.935 0.020 . 2 . . . . 16 ASN HB2 . 16707 1 157 . 1 1 16 16 ASN HB3 H 1 2.689 0.020 . 2 . . . . 16 ASN HB3 . 16707 1 158 . 1 1 16 16 ASN HD21 H 1 7.491 0.020 . 2 . . . . 16 ASN HD21 . 16707 1 159 . 1 1 16 16 ASN HD22 H 1 6.971 0.020 . 2 . . . . 16 ASN HD22 . 16707 1 160 . 1 1 16 16 ASN CA C 13 50.611 0.400 . 1 . . . . 16 ASN CA . 16707 1 161 . 1 1 16 16 ASN CB C 13 36.453 0.400 . 1 . . . . 16 ASN CB . 16707 1 162 . 1 1 17 17 ASN H H 1 8.274 0.020 . 1 . . . . 17 ASN H . 16707 1 163 . 1 1 17 17 ASN HA H 1 4.689 0.020 . 1 . . . . 17 ASN HA . 16707 1 164 . 1 1 17 17 ASN HB2 H 1 2.929 0.020 . 2 . . . . 17 ASN HB2 . 16707 1 165 . 1 1 17 17 ASN HB3 H 1 2.860 0.020 . 2 . . . . 17 ASN HB3 . 16707 1 166 . 1 1 17 17 ASN HD21 H 1 7.638 0.020 . 2 . . . . 17 ASN HD21 . 16707 1 167 . 1 1 17 17 ASN HD22 H 1 6.932 0.020 . 2 . . . . 17 ASN HD22 . 16707 1 168 . 1 1 17 17 ASN CA C 13 50.863 0.400 . 1 . . . . 17 ASN CA . 16707 1 169 . 1 1 17 17 ASN CB C 13 36.214 0.400 . 1 . . . . 17 ASN CB . 16707 1 170 . 1 1 18 18 GLY H H 1 8.262 0.020 . 1 . . . . 18 GLY H . 16707 1 171 . 1 1 18 18 GLY HA2 H 1 3.946 0.020 . 2 . . . . 18 GLY HA2 . 16707 1 172 . 1 1 18 18 GLY HA3 H 1 3.761 0.020 . 2 . . . . 18 GLY HA3 . 16707 1 173 . 1 1 18 18 GLY CA C 13 42.723 0.400 . 1 . . . . 18 GLY CA . 16707 1 174 . 1 1 19 19 TYR H H 1 7.971 0.020 . 1 . . . . 19 TYR H . 16707 1 175 . 1 1 19 19 TYR HA H 1 4.525 0.020 . 1 . . . . 19 TYR HA . 16707 1 176 . 1 1 19 19 TYR HB2 H 1 2.921 0.020 . 2 . . . . 19 TYR HB2 . 16707 1 177 . 1 1 19 19 TYR HB3 H 1 3.055 0.020 . 2 . . . . 19 TYR HB3 . 16707 1 178 . 1 1 19 19 TYR HD1 H 1 7.094 0.020 . 1 . . . . 19 TYR HD1 . 16707 1 179 . 1 1 19 19 TYR HD2 H 1 7.094 0.020 . 1 . . . . 19 TYR HD2 . 16707 1 180 . 1 1 19 19 TYR HE1 H 1 6.714 0.020 . 1 . . . . 19 TYR HE1 . 16707 1 181 . 1 1 19 19 TYR HE2 H 1 6.714 0.020 . 1 . . . . 19 TYR HE2 . 16707 1 182 . 1 1 19 19 TYR CA C 13 55.641 0.400 . 1 . . . . 19 TYR CA . 16707 1 183 . 1 1 19 19 TYR CB C 13 36.460 0.400 . 1 . . . . 19 TYR CB . 16707 1 184 . 1 1 19 19 TYR CD1 C 13 129.993 0.400 . 1 . . . . 19 TYR CD1 . 16707 1 185 . 1 1 19 19 TYR CE1 C 13 114.978 0.400 . 1 . . . . 19 TYR CE1 . 16707 1 186 . 1 1 20 20 LEU H H 1 8.135 0.020 . 1 . . . . 20 LEU H . 16707 1 187 . 1 1 20 20 LEU HA H 1 4.422 0.020 . 1 . . . . 20 LEU HA . 16707 1 188 . 1 1 20 20 LEU HB2 H 1 1.612 0.020 . 2 . . . . 20 LEU HB2 . 16707 1 189 . 1 1 20 20 LEU HB3 H 1 1.612 0.020 . 2 . . . . 20 LEU HB3 . 16707 1 190 . 1 1 20 20 LEU HD11 H 1 0.944 0.020 . 2 . . . . 20 LEU HD1 . 16707 1 191 . 1 1 20 20 LEU HD12 H 1 0.944 0.020 . 2 . . . . 20 LEU HD1 . 16707 1 192 . 1 1 20 20 LEU HD13 H 1 0.944 0.020 . 2 . . . . 20 LEU HD1 . 16707 1 193 . 1 1 20 20 LEU HD21 H 1 0.902 0.020 . 2 . . . . 20 LEU HD2 . 16707 1 194 . 1 1 20 20 LEU HD22 H 1 0.902 0.020 . 2 . . . . 20 LEU HD2 . 16707 1 195 . 1 1 20 20 LEU HD23 H 1 0.902 0.020 . 2 . . . . 20 LEU HD2 . 16707 1 196 . 1 1 20 20 LEU HG H 1 1.669 0.020 . 1 . . . . 20 LEU HG . 16707 1 197 . 1 1 20 20 LEU CA C 13 51.631 0.400 . 1 . . . . 20 LEU CA . 16707 1 198 . 1 1 20 20 LEU CB C 13 40.185 0.400 . 1 . . . . 20 LEU CB . 16707 1 199 . 1 1 20 20 LEU CD1 C 13 20.563 0.400 . 1 . . . . 20 LEU CD1 . 16707 1 200 . 1 1 20 20 LEU CD2 C 13 22.029 0.400 . 1 . . . . 20 LEU CD2 . 16707 1 201 . 1 1 20 20 LEU CG C 13 24.568 0.400 . 1 . . . . 20 LEU CG . 16707 1 202 . 1 1 21 21 CYS H H 1 8.268 0.020 . 1 . . . . 21 CYS H . 16707 1 203 . 1 1 21 21 CYS HA H 1 4.509 0.020 . 1 . . . . 21 CYS HA . 16707 1 204 . 1 1 21 21 CYS HB2 H 1 3.221 0.020 . 2 . . . . 21 CYS HB2 . 16707 1 205 . 1 1 21 21 CYS HB3 H 1 2.941 0.020 . 2 . . . . 21 CYS HB3 . 16707 1 206 . 1 1 21 21 CYS CA C 13 53.757 0.400 . 1 . . . . 21 CYS CA . 16707 1 207 . 1 1 21 21 CYS CB C 13 32.767 0.400 . 1 . . . . 21 CYS CB . 16707 1 208 . 1 1 22 22 ABA H H 1 7.841 0.020 . 1 . . . . 22 ABA H . 16707 1 209 . 1 1 22 22 ABA CA C 13 58.486 0.400 . 1 . . . . 22 ABA CA . 16707 1 210 . 1 1 22 22 ABA HA H 1 4.698 0.020 . 1 . . . . 22 ABA HA . 16707 1 211 . 1 1 22 22 ABA CB C 13 45.062 0.400 . 1 . . . . 22 ABA CB . 16707 1 212 . 1 1 22 22 ABA HB H 1 3.772 0.020 . 1 . . . . 22 ABA HB . 16707 1 213 . 1 1 22 22 ABA CG C 13 19.896 0.400 . 1 . . . . 22 ABA CG . 16707 1 214 . 1 1 22 22 ABA QG H 1 1.356 0.020 . 1 . . . . 22 ABA QG . 16707 1 215 . 1 1 23 23 VAL H H 1 7.730 0.020 . 1 . . . . 23 VAL H . 16707 1 216 . 1 1 23 23 VAL HA H 1 4.475 0.020 . 1 . . . . 23 VAL HA . 16707 1 217 . 1 1 23 23 VAL HB H 1 2.153 0.020 . 1 . . . . 23 VAL HB . 16707 1 218 . 1 1 23 23 VAL HG11 H 1 0.951 0.020 . 2 . . . . 23 VAL HG1 . 16707 1 219 . 1 1 23 23 VAL HG12 H 1 0.951 0.020 . 2 . . . . 23 VAL HG1 . 16707 1 220 . 1 1 23 23 VAL HG13 H 1 0.951 0.020 . 2 . . . . 23 VAL HG1 . 16707 1 221 . 1 1 23 23 VAL HG21 H 1 0.873 0.020 . 2 . . . . 23 VAL HG2 . 16707 1 222 . 1 1 23 23 VAL HG22 H 1 0.873 0.020 . 2 . . . . 23 VAL HG2 . 16707 1 223 . 1 1 23 23 VAL HG23 H 1 0.873 0.020 . 2 . . . . 23 VAL HG2 . 16707 1 224 . 1 1 23 23 VAL CA C 13 58.907 0.400 . 1 . . . . 23 VAL CA . 16707 1 225 . 1 1 23 23 VAL CB C 13 30.940 0.400 . 1 . . . . 23 VAL CB . 16707 1 226 . 1 1 23 23 VAL CG1 C 13 22.252 0.400 . 1 . . . . 23 VAL CG1 . 16707 1 227 . 1 1 23 23 VAL CG2 C 13 17.898 0.400 . 1 . . . . 23 VAL CG2 . 16707 1 228 . 1 1 24 24 ABA H H 1 8.031 0.020 . 1 . . . . 24 ABA H . 16707 1 229 . 1 1 24 24 ABA CA C 13 57.159 0.400 . 1 . . . . 24 ABA CA . 16707 1 230 . 1 1 24 24 ABA HA H 1 4.764 0.020 . 1 . . . . 24 ABA HA . 16707 1 231 . 1 1 24 24 ABA CB C 13 43.956 0.400 . 1 . . . . 24 ABA CB . 16707 1 232 . 1 1 24 24 ABA HB H 1 3.774 0.020 . 1 . . . . 24 ABA HB . 16707 1 233 . 1 1 24 24 ABA CG C 13 19.411 0.400 . 1 . . . . 24 ABA CG . 16707 1 234 . 1 1 24 24 ABA QG H 1 1.296 0.020 . 1 . . . . 24 ABA QG . 16707 1 235 . 1 1 25 25 LYS H H 1 8.957 0.020 . 1 . . . . 25 LYS H . 16707 1 236 . 1 1 25 25 LYS HA H 1 4.413 0.020 . 1 . . . . 25 LYS HA . 16707 1 237 . 1 1 25 25 LYS HB2 H 1 1.935 0.020 . 2 . . . . 25 LYS HB2 . 16707 1 238 . 1 1 25 25 LYS HB3 H 1 1.834 0.020 . 2 . . . . 25 LYS HB3 . 16707 1 239 . 1 1 25 25 LYS HD2 H 1 1.834 0.020 . 2 . . . . 25 LYS HD2 . 16707 1 240 . 1 1 25 25 LYS HD3 H 1 1.729 0.020 . 2 . . . . 25 LYS HD3 . 16707 1 241 . 1 1 25 25 LYS HE2 H 1 3.143 0.020 . 2 . . . . 25 LYS HE2 . 16707 1 242 . 1 1 25 25 LYS HE3 H 1 3.074 0.020 . 2 . . . . 25 LYS HE3 . 16707 1 243 . 1 1 25 25 LYS HG2 H 1 1.676 0.020 . 2 . . . . 25 LYS HG2 . 16707 1 244 . 1 1 25 25 LYS HG3 H 1 1.676 0.020 . 2 . . . . 25 LYS HG3 . 16707 1 245 . 1 1 25 25 LYS HZ1 H 1 7.653 0.020 . 1 . . . . 25 LYS HZ1 . 16707 1 246 . 1 1 25 25 LYS HZ2 H 1 7.653 0.020 . 1 . . . . 25 LYS HZ2 . 16707 1 247 . 1 1 25 25 LYS HZ3 H 1 7.653 0.020 . 1 . . . . 25 LYS HZ3 . 16707 1 248 . 1 1 25 25 LYS CA C 13 55.350 0.400 . 1 . . . . 25 LYS CA . 16707 1 249 . 1 1 25 25 LYS CB C 13 30.345 0.400 . 1 . . . . 25 LYS CB . 16707 1 250 . 1 1 25 25 LYS CD C 13 26.419 0.400 . 1 . . . . 25 LYS CD . 16707 1 251 . 1 1 25 25 LYS CE C 13 39.556 0.400 . 1 . . . . 25 LYS CE . 16707 1 252 . 1 1 25 25 LYS CG C 13 23.087 0.400 . 1 . . . . 25 LYS CG . 16707 1 253 . 1 1 26 26 GLU H H 1 8.480 0.020 . 1 . . . . 26 GLU H . 16707 1 254 . 1 1 26 26 GLU HA H 1 4.091 0.020 . 1 . . . . 26 GLU HA . 16707 1 255 . 1 1 26 26 GLU HB2 H 1 2.564 0.020 . 2 . . . . 26 GLU HB2 . 16707 1 256 . 1 1 26 26 GLU HB3 H 1 2.564 0.020 . 2 . . . . 26 GLU HB3 . 16707 1 257 . 1 1 26 26 GLU HG2 H 1 2.102 0.020 . 2 . . . . 26 GLU HG2 . 16707 1 258 . 1 1 26 26 GLU HG3 H 1 2.102 0.020 . 2 . . . . 26 GLU HG3 . 16707 1 259 . 1 1 26 26 GLU CA C 13 55.126 0.400 . 1 . . . . 26 GLU CA . 16707 1 260 . 1 1 26 26 GLU CB C 13 30.347 0.400 . 1 . . . . 26 GLU CB . 16707 1 261 . 1 1 26 26 GLU CG C 13 25.074 0.400 . 1 . . . . 26 GLU CG . 16707 1 262 . 1 1 27 27 CYS H H 1 7.210 0.020 . 1 . . . . 27 CYS H . 16707 1 263 . 1 1 27 27 CYS HA H 1 4.752 0.020 . 1 . . . . 27 CYS HA . 16707 1 264 . 1 1 27 27 CYS HB2 H 1 3.027 0.020 . 2 . . . . 27 CYS HB2 . 16707 1 265 . 1 1 27 27 CYS HB3 H 1 3.002 0.020 . 2 . . . . 27 CYS HB3 . 16707 1 266 . 1 1 27 27 CYS CA C 13 54.814 0.400 . 1 . . . . 27 CYS CA . 16707 1 267 . 1 1 27 27 CYS CB C 13 38.462 0.400 . 1 . . . . 27 CYS CB . 16707 1 268 . 1 1 28 28 MET H H 1 7.813 0.020 . 1 . . . . 28 MET H . 16707 1 269 . 1 1 28 28 MET HA H 1 5.024 0.020 . 1 . . . . 28 MET HA . 16707 1 270 . 1 1 28 28 MET HB2 H 1 2.075 0.020 . 2 . . . . 28 MET HB2 . 16707 1 271 . 1 1 28 28 MET HB3 H 1 2.033 0.020 . 2 . . . . 28 MET HB3 . 16707 1 272 . 1 1 28 28 MET HE1 H 1 2.148 0.020 . 1 . . . . 28 MET HE . 16707 1 273 . 1 1 28 28 MET HE2 H 1 2.148 0.020 . 1 . . . . 28 MET HE . 16707 1 274 . 1 1 28 28 MET HE3 H 1 2.148 0.020 . 1 . . . . 28 MET HE . 16707 1 275 . 1 1 28 28 MET HG2 H 1 2.536 0.020 . 2 . . . . 28 MET HG2 . 16707 1 276 . 1 1 28 28 MET HG3 H 1 2.536 0.020 . 2 . . . . 28 MET HG3 . 16707 1 277 . 1 1 28 28 MET CA C 13 50.256 0.400 . 1 . . . . 28 MET CA . 16707 1 278 . 1 1 28 28 MET CB C 13 32.848 0.400 . 1 . . . . 28 MET CB . 16707 1 279 . 1 1 28 28 MET CE C 13 14.126 0.400 . 1 . . . . 28 MET CE . 16707 1 280 . 1 1 28 28 MET CG C 13 29.536 0.400 . 1 . . . . 28 MET CG . 16707 1 281 . 1 1 29 29 PRO HA H 1 4.381 0.020 . 1 . . . . 29 PRO HA . 16707 1 282 . 1 1 29 29 PRO HB2 H 1 2.391 0.020 . 2 . . . . 29 PRO HB2 . 16707 1 283 . 1 1 29 29 PRO HB3 H 1 1.992 0.020 . 2 . . . . 29 PRO HB3 . 16707 1 284 . 1 1 29 29 PRO HD2 H 1 3.940 0.020 . 2 . . . . 29 PRO HD2 . 16707 1 285 . 1 1 29 29 PRO HD3 H 1 3.834 0.020 . 2 . . . . 29 PRO HD3 . 16707 1 286 . 1 1 29 29 PRO HG2 H 1 2.108 0.020 . 2 . . . . 29 PRO HG2 . 16707 1 287 . 1 1 29 29 PRO HG3 H 1 2.108 0.020 . 2 . . . . 29 PRO HG3 . 16707 1 288 . 1 1 29 29 PRO CA C 13 62.652 0.400 . 1 . . . . 29 PRO CA . 16707 1 289 . 1 1 29 29 PRO CB C 13 29.202 0.400 . 1 . . . . 29 PRO CB . 16707 1 290 . 1 1 29 29 PRO CD C 13 48.023 0.400 . 1 . . . . 29 PRO CD . 16707 1 291 . 1 1 29 29 PRO CG C 13 24.548 0.400 . 1 . . . . 29 PRO CG . 16707 1 292 . 1 1 30 30 SER H H 1 7.320 0.020 . 1 . . . . 30 SER H . 16707 1 293 . 1 1 30 30 SER HA H 1 4.253 0.020 . 1 . . . . 30 SER HA . 16707 1 294 . 1 1 30 30 SER HB2 H 1 4.057 0.020 . 2 . . . . 30 SER HB2 . 16707 1 295 . 1 1 30 30 SER HB3 H 1 3.736 0.020 . 2 . . . . 30 SER HB3 . 16707 1 296 . 1 1 30 30 SER CA C 13 55.237 0.400 . 1 . . . . 30 SER CA . 16707 1 297 . 1 1 30 30 SER CB C 13 60.186 0.400 . 1 . . . . 30 SER CB . 16707 1 298 . 1 1 31 31 CYS H H 1 7.563 0.020 . 1 . . . . 31 CYS H . 16707 1 299 . 1 1 31 31 CYS HA H 1 4.182 0.020 . 1 . . . . 31 CYS HA . 16707 1 300 . 1 1 31 31 CYS HB2 H 1 2.922 0.020 . 2 . . . . 31 CYS HB2 . 16707 1 301 . 1 1 31 31 CYS HB3 H 1 2.862 0.020 . 2 . . . . 31 CYS HB3 . 16707 1 302 . 1 1 31 31 CYS CA C 13 55.329 0.400 . 1 . . . . 31 CYS CA . 16707 1 303 . 1 1 31 31 CYS CB C 13 31.679 0.400 . 1 . . . . 31 CYS CB . 16707 1 304 . 1 1 32 32 ASN H H 1 8.401 0.020 . 1 . . . . 32 ASN H . 16707 1 305 . 1 1 32 32 ASN HA H 1 4.933 0.020 . 1 . . . . 32 ASN HA . 16707 1 306 . 1 1 32 32 ASN HB2 H 1 2.823 0.020 . 2 . . . . 32 ASN HB2 . 16707 1 307 . 1 1 32 32 ASN HB3 H 1 2.702 0.020 . 2 . . . . 32 ASN HB3 . 16707 1 308 . 1 1 32 32 ASN HD21 H 1 7.527 0.020 . 2 . . . . 32 ASN HD21 . 16707 1 309 . 1 1 32 32 ASN HD22 H 1 7.057 0.020 . 2 . . . . 32 ASN HD22 . 16707 1 310 . 1 1 32 32 ASN CA C 13 49.538 0.400 . 1 . . . . 32 ASN CA . 16707 1 311 . 1 1 32 32 ASN CB C 13 37.360 0.400 . 1 . . . . 32 ASN CB . 16707 1 stop_ save_