################################### # 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 34749 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D NOESY' . . . 34749 1 2 '2D TOCSY' . . . 34749 1 3 '3D 1H-15N NOESY' . . . 34749 1 4 '3D 1H-15N TOCSY' . . . 34749 1 5 '3D HNHA' . . . 34749 1 6 '3D HNCA' . . . 34749 1 7 '3D HN(CO)CA' . . . 34749 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 26 26 GLU H H 1 8.478 0.004 . 1 . . . . A 26 GLU H . 34749 1 2 . 1 . 1 26 26 GLU HA H 1 4.176 0.003 . 1 . . . . A 26 GLU HA . 34749 1 3 . 1 . 1 26 26 GLU HB2 H 1 1.877 0.006 . 2 . . . . A 26 GLU HB2 . 34749 1 4 . 1 . 1 26 26 GLU HB3 H 1 1.877 0.006 . 2 . . . . A 26 GLU HB3 . 34749 1 5 . 1 . 1 26 26 GLU HG2 H 1 2.229 0.001 . 2 . . . . A 26 GLU HG2 . 34749 1 6 . 1 . 1 26 26 GLU HG3 H 1 2.229 0.001 . 2 . . . . A 26 GLU HG3 . 34749 1 7 . 1 . 1 26 26 GLU CA C 13 54.353 0.062 . 1 . . . . A 26 GLU CA . 34749 1 8 . 1 . 1 26 26 GLU N N 15 121.931 0.192 . 1 . . . . A 26 GLU N . 34749 1 9 . 1 . 1 27 27 LYS H H 1 8.063 0.002 . 1 . . . . A 27 LYS H . 34749 1 10 . 1 . 1 27 27 LYS HA H 1 4.969 0.008 . 1 . . . . A 27 LYS HA . 34749 1 11 . 1 . 1 27 27 LYS HB2 H 1 1.799 0.007 . 2 . . . . A 27 LYS HB2 . 34749 1 12 . 1 . 1 27 27 LYS HB3 H 1 1.435 0.003 . 2 . . . . A 27 LYS HB3 . 34749 1 13 . 1 . 1 27 27 LYS HG2 H 1 1.035 0.006 . 2 . . . . A 27 LYS HG2 . 34749 1 14 . 1 . 1 27 27 LYS HG3 H 1 1.035 0.006 . 2 . . . . A 27 LYS HG3 . 34749 1 15 . 1 . 1 27 27 LYS HD2 H 1 1.56 0.003 . 2 . . . . A 27 LYS HD2 . 34749 1 16 . 1 . 1 27 27 LYS HD3 H 1 1.56 0.003 . 2 . . . . A 27 LYS HD3 . 34749 1 17 . 1 . 1 27 27 LYS HE2 H 1 2.961 0.003 . 2 . . . . A 27 LYS HE2 . 34749 1 18 . 1 . 1 27 27 LYS HE3 H 1 2.961 0.003 . 2 . . . . A 27 LYS HE3 . 34749 1 19 . 1 . 1 27 27 LYS CA C 13 52.819 0.046 . 1 . . . . A 27 LYS CA . 34749 1 20 . 1 . 1 27 27 LYS N N 15 121.856 0.07 . 1 . . . . A 27 LYS N . 34749 1 21 . 1 . 1 28 28 TYR H H 1 8.563 0.026 . 1 . . . . A 28 TYR H . 34749 1 22 . 1 . 1 28 28 TYR HA H 1 4.598 0.005 . 1 . . . . A 28 TYR HA . 34749 1 23 . 1 . 1 28 28 TYR HB2 H 1 2.626 0.004 . 2 . . . . A 28 TYR HB2 . 34749 1 24 . 1 . 1 28 28 TYR HB3 H 1 3.122 0.01 . 2 . . . . A 28 TYR HB3 . 34749 1 25 . 1 . 1 28 28 TYR HD1 H 1 6.848 0.002 . 3 . . . . A 28 TYR HD1 . 34749 1 26 . 1 . 1 28 28 TYR HD2 H 1 6.848 0.002 . 3 . . . . A 28 TYR HD2 . 34749 1 27 . 1 . 1 28 28 TYR HE1 H 1 6.701 0.002 . 3 . . . . A 28 TYR HE1 . 34749 1 28 . 1 . 1 28 28 TYR HE2 H 1 6.701 0.002 . 3 . . . . A 28 TYR HE2 . 34749 1 29 . 1 . 1 28 28 TYR CA C 13 55.302 0.056 . 1 . . . . A 28 TYR CA . 34749 1 30 . 1 . 1 28 28 TYR N N 15 119.006 0.077 . 1 . . . . A 28 TYR N . 34749 1 31 . 1 . 1 29 29 CYS H H 1 7.656 0.002 . 1 . . . . A 29 CYS H . 34749 1 32 . 1 . 1 29 29 CYS HA H 1 4.101 0.003 . 1 . . . . A 29 CYS HA . 34749 1 33 . 1 . 1 29 29 CYS HB2 H 1 2.846 0.006 . 2 . . . . A 29 CYS HB2 . 34749 1 34 . 1 . 1 29 29 CYS HB3 H 1 3.251 0.001 . 2 . . . . A 29 CYS HB3 . 34749 1 35 . 1 . 1 29 29 CYS CA C 13 56.143 0.009 . 1 . . . . A 29 CYS CA . 34749 1 36 . 1 . 1 29 29 CYS N N 15 116.444 0.083 . 1 . . . . A 29 CYS N . 34749 1 37 . 1 . 1 30 30 CYS H H 1 7.351 0.003 . 1 . . . . A 30 CYS H . 34749 1 38 . 1 . 1 30 30 CYS HA H 1 4.525 0.015 . 1 . . . . A 30 CYS HA . 34749 1 39 . 1 . 1 30 30 CYS HB2 H 1 3.104 0.004 . 2 . . . . A 30 CYS HB2 . 34749 1 40 . 1 . 1 30 30 CYS HB3 H 1 2.924 0.008 . 2 . . . . A 30 CYS HB3 . 34749 1 41 . 1 . 1 30 30 CYS CA C 13 54.778 0.004 . 1 . . . . A 30 CYS CA . 34749 1 42 . 1 . 1 30 30 CYS N N 15 113.008 0.203 . 1 . . . . A 30 CYS N . 34749 1 43 . 1 . 1 31 31 GLU H H 1 9.073 0.004 . 1 . . . . A 31 GLU H . 34749 1 44 . 1 . 1 31 31 GLU HA H 1 4.421 0.007 . 1 . . . . A 31 GLU HA . 34749 1 45 . 1 . 1 31 31 GLU HB2 H 1 1.957 0.004 . 2 . . . . A 31 GLU HB2 . 34749 1 46 . 1 . 1 31 31 GLU HB3 H 1 1.733 0.005 . 2 . . . . A 31 GLU HB3 . 34749 1 47 . 1 . 1 31 31 GLU HG2 H 1 2.179 0.009 . 2 . . . . A 31 GLU HG2 . 34749 1 48 . 1 . 1 31 31 GLU HG3 H 1 2.179 0.009 . 2 . . . . A 31 GLU HG3 . 34749 1 49 . 1 . 1 31 31 GLU CA C 13 56.968 0.023 . 1 . . . . A 31 GLU CA . 34749 1 50 . 1 . 1 31 31 GLU N N 15 120.288 0.077 . 1 . . . . A 31 GLU N . 34749 1 51 . 1 . 1 32 32 GLU H H 1 8.768 0.003 . 1 . . . . A 32 GLU H . 34749 1 52 . 1 . 1 32 32 GLU HA H 1 4.034 0.005 . 1 . . . . A 32 GLU HA . 34749 1 53 . 1 . 1 32 32 GLU HB2 H 1 2.168 0.008 . 2 . . . . A 32 GLU HB2 . 34749 1 54 . 1 . 1 32 32 GLU HB3 H 1 1.984 0.004 . 2 . . . . A 32 GLU HB3 . 34749 1 55 . 1 . 1 32 32 GLU HG2 H 1 2.398 0.001 . 2 . . . . A 32 GLU HG2 . 34749 1 56 . 1 . 1 32 32 GLU HG3 H 1 2.347 0.009 . 2 . . . . A 32 GLU HG3 . 34749 1 57 . 1 . 1 32 32 GLU CA C 13 58.121 0.007 . 1 . . . . A 32 GLU CA . 34749 1 58 . 1 . 1 32 32 GLU N N 15 123.008 0.107 . 1 . . . . A 32 GLU N . 34749 1 59 . 1 . 1 33 33 ALA H H 1 8.974 0.003 . 1 . . . . A 33 ALA H . 34749 1 60 . 1 . 1 33 33 ALA HA H 1 4.786 0.007 . 1 . . . . A 33 ALA HA . 34749 1 61 . 1 . 1 33 33 ALA HB1 H 1 1.833 0.003 . 1 . . . . A 33 ALA HB1 . 34749 1 62 . 1 . 1 33 33 ALA HB2 H 1 1.833 0.003 . 1 . . . . A 33 ALA HB2 . 34749 1 63 . 1 . 1 33 33 ALA HB3 H 1 1.833 0.003 . 1 . . . . A 33 ALA HB3 . 34749 1 64 . 1 . 1 33 33 ALA CA C 13 54.355 0.007 . 1 . . . . A 33 ALA CA . 34749 1 65 . 1 . 1 33 33 ALA N N 15 126.499 0.078 . 1 . . . . A 33 ALA N . 34749 1 66 . 1 . 1 34 34 SER H H 1 7.393 0.004 . 1 . . . . A 34 SER H . 34749 1 67 . 1 . 1 34 34 SER HA H 1 2.204 0.003 . 1 . . . . A 34 SER HA . 34749 1 68 . 1 . 1 34 34 SER HB2 H 1 3.826 0.004 . 2 . . . . A 34 SER HB2 . 34749 1 69 . 1 . 1 34 34 SER HB3 H 1 3.508 0.004 . 2 . . . . A 34 SER HB3 . 34749 1 70 . 1 . 1 34 34 SER CA C 13 58.263 0.012 . 1 . . . . A 34 SER CA . 34749 1 71 . 1 . 1 34 34 SER N N 15 113.691 0.126 . 1 . . . . A 34 SER N . 34749 1 72 . 1 . 1 35 35 GLU H H 1 7.208 0.003 . 1 . . . . A 35 GLU H . 34749 1 73 . 1 . 1 35 35 GLU HA H 1 4.354 0.009 . 1 . . . . A 35 GLU HA . 34749 1 74 . 1 . 1 35 35 GLU HB2 H 1 2.023 0.013 . 2 . . . . A 35 GLU HB2 . 34749 1 75 . 1 . 1 35 35 GLU HB3 H 1 2.023 0.013 . 2 . . . . A 35 GLU HB3 . 34749 1 76 . 1 . 1 35 35 GLU HG2 H 1 2.23 0.01 . 2 . . . . A 35 GLU HG2 . 34749 1 77 . 1 . 1 35 35 GLU HG3 H 1 2.23 0.01 . 2 . . . . A 35 GLU HG3 . 34749 1 78 . 1 . 1 35 35 GLU CA C 13 55.653 0.028 . 1 . . . . A 35 GLU CA . 34749 1 79 . 1 . 1 35 35 GLU N N 15 121.34 0.092 . 1 . . . . A 35 GLU N . 34749 1 80 . 1 . 1 36 36 LYS H H 1 8.895 0.002 . 1 . . . . A 36 LYS H . 34749 1 81 . 1 . 1 36 36 LYS HA H 1 4.118 0.004 . 1 . . . . A 36 LYS HA . 34749 1 82 . 1 . 1 36 36 LYS HB2 H 1 2.014 0 . 2 . . . . A 36 LYS HB2 . 34749 1 83 . 1 . 1 36 36 LYS HB3 H 1 1.773 0 . 2 . . . . A 36 LYS HB3 . 34749 1 84 . 1 . 1 36 36 LYS HG2 H 1 1.414 0.011 . 2 . . . . A 36 LYS HG2 . 34749 1 85 . 1 . 1 36 36 LYS HG3 H 1 1.414 0.011 . 2 . . . . A 36 LYS HG3 . 34749 1 86 . 1 . 1 36 36 LYS HD2 H 1 1.58 0.004 . 2 . . . . A 36 LYS HD2 . 34749 1 87 . 1 . 1 36 36 LYS HD3 H 1 1.58 0.004 . 2 . . . . A 36 LYS HD3 . 34749 1 88 . 1 . 1 36 36 LYS CA C 13 54.772 0.034 . 1 . . . . A 36 LYS CA . 34749 1 89 . 1 . 1 36 36 LYS N N 15 117.096 0.309 . 1 . . . . A 36 LYS N . 34749 1 90 . 1 . 1 37 37 LYS H H 1 8.78 0.003 . 1 . . . . A 37 LYS H . 34749 1 91 . 1 . 1 37 37 LYS HA H 1 4.218 0.003 . 1 . . . . A 37 LYS HA . 34749 1 92 . 1 . 1 37 37 LYS HB2 H 1 2.13 0.009 . 2 . . . . A 37 LYS HB2 . 34749 1 93 . 1 . 1 37 37 LYS HB3 H 1 1.988 0.006 . 2 . . . . A 37 LYS HB3 . 34749 1 94 . 1 . 1 37 37 LYS HG2 H 1 1.362 0 . 2 . . . . A 37 LYS HG2 . 34749 1 95 . 1 . 1 37 37 LYS HG3 H 1 1.362 0 . 2 . . . . A 37 LYS HG3 . 34749 1 96 . 1 . 1 37 37 LYS HD2 H 1 1.175 0 . 2 . . . . A 37 LYS HD2 . 34749 1 97 . 1 . 1 37 37 LYS HD3 H 1 1.175 0 . 2 . . . . A 37 LYS HD3 . 34749 1 98 . 1 . 1 37 37 LYS CA C 13 53.761 0.001 . 1 . . . . A 37 LYS CA . 34749 1 99 . 1 . 1 37 37 LYS N N 15 114.745 0.126 . 1 . . . . A 37 LYS N . 34749 1 100 . 1 . 1 38 38 CYS H H 1 7.415 0.004 . 1 . . . . A 38 CYS H . 34749 1 101 . 1 . 1 38 38 CYS HA H 1 4.313 0.027 . 1 . . . . A 38 CYS HA . 34749 1 102 . 1 . 1 38 38 CYS HB2 H 1 2.932 0.007 . 2 . . . . A 38 CYS HB2 . 34749 1 103 . 1 . 1 38 38 CYS HB3 H 1 2.772 0.002 . 2 . . . . A 38 CYS HB3 . 34749 1 104 . 1 . 1 38 38 CYS CA C 13 55.741 0.034 . 1 . . . . A 38 CYS CA . 34749 1 105 . 1 . 1 38 38 CYS N N 15 115.96 0.174 . 1 . . . . A 38 CYS N . 34749 1 106 . 1 . 1 39 39 CYS H H 1 7.144 0.001 . 1 . . . . A 39 CYS H . 34749 1 107 . 1 . 1 39 39 CYS HA H 1 4.959 0.002 . 1 . . . . A 39 CYS HA . 34749 1 108 . 1 . 1 39 39 CYS HB2 H 1 3.239 0.004 . 2 . . . . A 39 CYS HB2 . 34749 1 109 . 1 . 1 39 39 CYS HB3 H 1 2.949 0.007 . 2 . . . . A 39 CYS HB3 . 34749 1 110 . 1 . 1 39 39 CYS CA C 13 53.974 0 . 1 . . . . A 39 CYS CA . 34749 1 111 . 1 . 1 39 39 CYS N N 15 119.791 0.19 . 1 . . . . A 39 CYS N . 34749 1 112 . 1 . 1 40 40 PRO HA H 1 4.49 0.002 . 1 . . . . A 40 PRO HA . 34749 1 113 . 1 . 1 40 40 PRO HB2 H 1 2.232 0.003 . 2 . . . . A 40 PRO HB2 . 34749 1 114 . 1 . 1 40 40 PRO HB3 H 1 2.232 0.003 . 2 . . . . A 40 PRO HB3 . 34749 1 115 . 1 . 1 40 40 PRO HG2 H 1 1.992 0.003 . 2 . . . . A 40 PRO HG2 . 34749 1 116 . 1 . 1 40 40 PRO HG3 H 1 1.9 0.003 . 2 . . . . A 40 PRO HG3 . 34749 1 117 . 1 . 1 40 40 PRO HD2 H 1 3.777 0.011 . 2 . . . . A 40 PRO HD2 . 34749 1 118 . 1 . 1 40 40 PRO HD3 H 1 3.654 0.008 . 2 . . . . A 40 PRO HD3 . 34749 1 119 . 1 . 1 40 40 PRO CA C 13 60.154 0.017 . 1 . . . . A 40 PRO CA . 34749 1 120 . 1 . 1 41 41 ALA H H 1 8.187 0.003 . 1 . . . . A 41 ALA H . 34749 1 121 . 1 . 1 41 41 ALA HA H 1 3.332 0.003 . 1 . . . . A 41 ALA HA . 34749 1 122 . 1 . 1 41 41 ALA HB1 H 1 1.014 0.002 . 1 . . . . A 41 ALA HB1 . 34749 1 123 . 1 . 1 41 41 ALA HB2 H 1 1.014 0.002 . 1 . . . . A 41 ALA HB2 . 34749 1 124 . 1 . 1 41 41 ALA HB3 H 1 1.014 0.002 . 1 . . . . A 41 ALA HB3 . 34749 1 125 . 1 . 1 41 41 ALA CA C 13 51.074 0.016 . 1 . . . . A 41 ALA CA . 34749 1 126 . 1 . 1 41 41 ALA N N 15 122.735 0.145 . 1 . . . . A 41 ALA N . 34749 1 127 . 1 . 1 42 42 GLY H H 1 9.267 0.002 . 1 . . . . A 42 GLY H . 34749 1 128 . 1 . 1 42 42 GLY HA2 H 1 4.08 0.01 . 2 . . . . A 42 GLY HA2 . 34749 1 129 . 1 . 1 42 42 GLY HA3 H 1 3.273 0.022 . 2 . . . . A 42 GLY HA3 . 34749 1 130 . 1 . 1 42 42 GLY CA C 13 42.388 0.022 . 1 . . . . A 42 GLY CA . 34749 1 131 . 1 . 1 42 42 GLY N N 15 112.762 0.163 . 1 . . . . A 42 GLY N . 34749 1 132 . 1 . 1 43 43 CYS H H 1 7.458 0.003 . 1 . . . . A 43 CYS H . 34749 1 133 . 1 . 1 43 43 CYS HA H 1 3.917 0.006 . 1 . . . . A 43 CYS HA . 34749 1 134 . 1 . 1 43 43 CYS HB2 H 1 3.256 0.004 . 2 . . . . A 43 CYS HB2 . 34749 1 135 . 1 . 1 43 43 CYS HB3 H 1 2.828 0.008 . 2 . . . . A 43 CYS HB3 . 34749 1 136 . 1 . 1 43 43 CYS CA C 13 59.34 0.009 . 1 . . . . A 43 CYS CA . 34749 1 137 . 1 . 1 43 43 CYS N N 15 122.572 0.144 . 1 . . . . A 43 CYS N . 34749 1 138 . 1 . 1 44 44 LYS H H 1 8.696 0.016 . 1 . . . . A 44 LYS H . 34749 1 139 . 1 . 1 44 44 LYS HA H 1 4.199 0.02 . 1 . . . . A 44 LYS HA . 34749 1 140 . 1 . 1 44 44 LYS HB2 H 1 1.873 0.011 . 2 . . . . A 44 LYS HB2 . 34749 1 141 . 1 . 1 44 44 LYS HB3 H 1 1.661 0.022 . 2 . . . . A 44 LYS HB3 . 34749 1 142 . 1 . 1 44 44 LYS HG2 H 1 1.543 0.125 . 2 . . . . A 44 LYS HG2 . 34749 1 143 . 1 . 1 44 44 LYS HG3 H 1 1.543 0.125 . 2 . . . . A 44 LYS HG3 . 34749 1 144 . 1 . 1 44 44 LYS HD2 H 1 1.542 0 . 2 . . . . A 44 LYS HD2 . 34749 1 145 . 1 . 1 44 44 LYS HD3 H 1 1.542 0 . 2 . . . . A 44 LYS HD3 . 34749 1 146 . 1 . 1 44 44 LYS CA C 13 54.112 0.002 . 1 . . . . A 44 LYS CA . 34749 1 147 . 1 . 1 44 44 LYS N N 15 127.691 0.156 . 1 . . . . A 44 LYS N . 34749 1 148 . 1 . 1 45 45 GLY H H 1 9.364 0.003 . 1 . . . . A 45 GLY H . 34749 1 149 . 1 . 1 45 45 GLY HA2 H 1 4.235 0.008 . 2 . . . . A 45 GLY HA2 . 34749 1 150 . 1 . 1 45 45 GLY HA3 H 1 3.816 0.006 . 2 . . . . A 45 GLY HA3 . 34749 1 151 . 1 . 1 45 45 GLY CA C 13 44.191 0.005 . 1 . . . . A 45 GLY CA . 34749 1 152 . 1 . 1 45 45 GLY N N 15 110.024 0.229 . 1 . . . . A 45 GLY N . 34749 1 153 . 1 . 1 46 46 ASP H H 1 8.375 0.002 . 1 . . . . A 46 ASP H . 34749 1 154 . 1 . 1 46 46 ASP HA H 1 4.947 0.005 . 1 . . . . A 46 ASP HA . 34749 1 155 . 1 . 1 46 46 ASP HB2 H 1 2.73 0.004 . 2 . . . . A 46 ASP HB2 . 34749 1 156 . 1 . 1 46 46 ASP HB3 H 1 2.511 0.005 . 2 . . . . A 46 ASP HB3 . 34749 1 157 . 1 . 1 46 46 ASP CA C 13 50.423 0.032 . 1 . . . . A 46 ASP CA . 34749 1 158 . 1 . 1 46 46 ASP N N 15 120.626 0.078 . 1 . . . . A 46 ASP N . 34749 1 159 . 1 . 1 47 47 CYS H H 1 7.966 0.003 . 1 . . . . A 47 CYS H . 34749 1 160 . 1 . 1 47 47 CYS HA H 1 4.122 0.01 . 1 . . . . A 47 CYS HA . 34749 1 161 . 1 . 1 47 47 CYS HB2 H 1 3.203 0.001 . 2 . . . . A 47 CYS HB2 . 34749 1 162 . 1 . 1 47 47 CYS HB3 H 1 2.782 0.015 . 2 . . . . A 47 CYS HB3 . 34749 1 163 . 1 . 1 47 47 CYS CA C 13 54.163 0.049 . 1 . . . . A 47 CYS CA . 34749 1 164 . 1 . 1 47 47 CYS N N 15 119.171 0.083 . 1 . . . . A 47 CYS N . 34749 1 165 . 1 . 1 48 48 LYS H H 1 8.147 0.003 . 1 . . . . A 48 LYS H . 34749 1 166 . 1 . 1 48 48 LYS HA H 1 4.031 0.003 . 1 . . . . A 48 LYS HA . 34749 1 167 . 1 . 1 48 48 LYS HB2 H 1 1.895 0 . 2 . . . . A 48 LYS HB2 . 34749 1 168 . 1 . 1 48 48 LYS HB3 H 1 1.851 0 . 2 . . . . A 48 LYS HB3 . 34749 1 169 . 1 . 1 48 48 LYS HG2 H 1 1.343 0.004 . 2 . . . . A 48 LYS HG2 . 34749 1 170 . 1 . 1 48 48 LYS HG3 H 1 1.343 0.004 . 2 . . . . A 48 LYS HG3 . 34749 1 171 . 1 . 1 48 48 LYS HE2 H 1 2.759 0.008 . 2 . . . . A 48 LYS HE2 . 34749 1 172 . 1 . 1 48 48 LYS HE3 H 1 2.759 0.008 . 2 . . . . A 48 LYS HE3 . 34749 1 173 . 1 . 1 48 48 LYS CA C 13 55.273 0.04 . 1 . . . . A 48 LYS CA . 34749 1 174 . 1 . 1 48 48 LYS N N 15 122.511 0.176 . 1 . . . . A 48 LYS N . 34749 1 175 . 1 . 1 49 49 CYS H H 1 7.318 0.004 . 1 . . . . A 49 CYS H . 34749 1 176 . 1 . 1 49 49 CYS HA H 1 4.027 0 . 1 . . . . A 49 CYS HA . 34749 1 177 . 1 . 1 49 49 CYS HB2 H 1 3.321 0.012 . 2 . . . . A 49 CYS HB2 . 34749 1 178 . 1 . 1 49 49 CYS HB3 H 1 3.321 0.012 . 2 . . . . A 49 CYS HB3 . 34749 1 179 . 1 . 1 49 49 CYS CA C 13 58.271 0.012 . 1 . . . . A 49 CYS CA . 34749 1 180 . 1 . 1 49 49 CYS N N 15 119.958 0.229 . 1 . . . . A 49 CYS N . 34749 1 181 . 1 . 1 50 50 ALA H H 1 9.133 0.002 . 1 . . . . A 50 ALA H . 34749 1 182 . 1 . 1 50 50 ALA HA H 1 4.249 0.002 . 1 . . . . A 50 ALA HA . 34749 1 183 . 1 . 1 50 50 ALA HB1 H 1 1.523 0.005 . 1 . . . . A 50 ALA HB1 . 34749 1 184 . 1 . 1 50 50 ALA HB2 H 1 1.523 0.005 . 1 . . . . A 50 ALA HB2 . 34749 1 185 . 1 . 1 50 50 ALA HB3 H 1 1.523 0.005 . 1 . . . . A 50 ALA HB3 . 34749 1 186 . 1 . 1 50 50 ALA CA C 13 52.566 0.023 . 1 . . . . A 50 ALA CA . 34749 1 187 . 1 . 1 50 50 ALA N N 15 131.9 0.117 . 1 . . . . A 50 ALA N . 34749 1 188 . 1 . 1 51 51 ASN H H 1 9.005 0.004 . 1 . . . . A 51 ASN H . 34749 1 189 . 1 . 1 51 51 ASN HA H 1 4.775 0.011 . 1 . . . . A 51 ASN HA . 34749 1 190 . 1 . 1 51 51 ASN HB2 H 1 2.784 0.005 . 2 . . . . A 51 ASN HB2 . 34749 1 191 . 1 . 1 51 51 ASN HB3 H 1 2.551 0.004 . 2 . . . . A 51 ASN HB3 . 34749 1 192 . 1 . 1 51 51 ASN HD21 H 1 7.57 0.001 . 2 . . . . A 51 ASN HD21 . 34749 1 193 . 1 . 1 51 51 ASN HD22 H 1 7.049 0.006 . 2 . . . . A 51 ASN HD22 . 34749 1 194 . 1 . 1 51 51 ASN CA C 13 53.787 0.064 . 1 . . . . A 51 ASN CA . 34749 1 195 . 1 . 1 51 51 ASN N N 15 117.098 0.303 . 1 . . . . A 51 ASN N . 34749 1 196 . 1 . 1 51 51 ASN ND2 N 15 113.627 0.154 . 1 . . . . A 51 ASN ND2 . 34749 1 197 . 1 . 1 52 52 CYS H H 1 8.787 0.003 . 1 . . . . A 52 CYS H . 34749 1 198 . 1 . 1 52 52 CYS HA H 1 4.402 0.005 . 1 . . . . A 52 CYS HA . 34749 1 199 . 1 . 1 52 52 CYS HB2 H 1 3.543 0.022 . 2 . . . . A 52 CYS HB2 . 34749 1 200 . 1 . 1 52 52 CYS HB3 H 1 2.908 0.015 . 2 . . . . A 52 CYS HB3 . 34749 1 201 . 1 . 1 52 52 CYS CA C 13 57.329 0.026 . 1 . . . . A 52 CYS CA . 34749 1 202 . 1 . 1 52 52 CYS N N 15 117.927 0.108 . 1 . . . . A 52 CYS N . 34749 1 203 . 1 . 1 53 53 HIS H H 1 7.573 0.004 . 1 . . . . A 53 HIS H . 34749 1 204 . 1 . 1 53 53 HIS HA H 1 4.609 0.004 . 1 . . . . A 53 HIS HA . 34749 1 205 . 1 . 1 53 53 HIS HB2 H 1 3.624 0.004 . 2 . . . . A 53 HIS HB2 . 34749 1 206 . 1 . 1 53 53 HIS HB3 H 1 3.473 0.004 . 2 . . . . A 53 HIS HB3 . 34749 1 207 . 1 . 1 53 53 HIS HD2 H 1 7.139 0.002 . 1 . . . . A 53 HIS HD2 . 34749 1 208 . 1 . 1 53 53 HIS HE1 H 1 7.47 0.003 . 1 . . . . A 53 HIS HE1 . 34749 1 209 . 1 . 1 53 53 HIS CA C 13 52.822 0.008 . 1 . . . . A 53 HIS CA . 34749 1 210 . 1 . 1 53 53 HIS N N 15 113.461 0.216 . 1 . . . . A 53 HIS N . 34749 1 211 . 1 . 1 54 54 CYS H H 1 7.308 0.006 . 1 . . . . A 54 CYS H . 34749 1 212 . 1 . 1 54 54 CYS HA H 1 4.224 0.004 . 1 . . . . A 54 CYS HA . 34749 1 213 . 1 . 1 54 54 CYS HB2 H 1 2.744 0.011 . 2 . . . . A 54 CYS HB2 . 34749 1 214 . 1 . 1 54 54 CYS HB3 H 1 2.689 0.004 . 2 . . . . A 54 CYS HB3 . 34749 1 215 . 1 . 1 54 54 CYS CA C 13 61.791 0.022 . 1 . . . . A 54 CYS CA . 34749 1 216 . 1 . 1 54 54 CYS N N 15 122.794 0.132 . 1 . . . . A 54 CYS N . 34749 1 217 . 1 . 1 55 55 ALA H H 1 8.111 0.004 . 1 . . . . A 55 ALA H . 34749 1 218 . 1 . 1 55 55 ALA HA H 1 4.333 0.01 . 1 . . . . A 55 ALA HA . 34749 1 219 . 1 . 1 55 55 ALA HB1 H 1 1.349 0.002 . 1 . . . . A 55 ALA HB1 . 34749 1 220 . 1 . 1 55 55 ALA HB2 H 1 1.349 0.002 . 1 . . . . A 55 ALA HB2 . 34749 1 221 . 1 . 1 55 55 ALA HB3 H 1 1.349 0.002 . 1 . . . . A 55 ALA HB3 . 34749 1 222 . 1 . 1 55 55 ALA CA C 13 51.155 0.018 . 1 . . . . A 55 ALA CA . 34749 1 223 . 1 . 1 55 55 ALA N N 15 120.341 0.111 . 1 . . . . A 55 ALA N . 34749 1 224 . 1 . 1 56 56 GLU H H 1 9.524 0.002 . 1 . . . . A 56 GLU H . 34749 1 225 . 1 . 1 56 56 GLU HA H 1 3.838 0.004 . 1 . . . . A 56 GLU HA . 34749 1 226 . 1 . 1 56 56 GLU HB2 H 1 2.167 0.006 . 2 . . . . A 56 GLU HB2 . 34749 1 227 . 1 . 1 56 56 GLU HB3 H 1 2.167 0.006 . 2 . . . . A 56 GLU HB3 . 34749 1 228 . 1 . 1 56 56 GLU HG2 H 1 2.041 0.004 . 1 . . . . A 56 GLU HG2 . 34749 1 229 . 1 . 1 56 56 GLU HG3 H 1 2.041 0.004 . 1 . . . . A 56 GLU HG3 . 34749 1 230 . 1 . 1 56 56 GLU CA C 13 55.034 0.006 . 1 . . . . A 56 GLU CA . 34749 1 231 . 1 . 1 56 56 GLU N N 15 117.983 0.13 . 1 . . . . A 56 GLU N . 34749 1 232 . 1 . 1 57 57 GLN H H 1 7.905 0.005 . 1 . . . . A 57 GLN H . 34749 1 233 . 1 . 1 57 57 GLN HA H 1 3.689 0.006 . 1 . . . . A 57 GLN HA . 34749 1 234 . 1 . 1 57 57 GLN HB2 H 1 2.14 0.005 . 2 . . . . A 57 GLN HB2 . 34749 1 235 . 1 . 1 57 57 GLN HB3 H 1 2.14 0.005 . 2 . . . . A 57 GLN HB3 . 34749 1 236 . 1 . 1 57 57 GLN HG2 H 1 2.333 0.012 . 2 . . . . A 57 GLN HG2 . 34749 1 237 . 1 . 1 57 57 GLN HG3 H 1 2.333 0.012 . 2 . . . . A 57 GLN HG3 . 34749 1 238 . 1 . 1 57 57 GLN HE21 H 1 7.484 0.002 . 2 . . . . A 57 GLN HE21 . 34749 1 239 . 1 . 1 57 57 GLN HE22 H 1 6.706 0.001 . 2 . . . . A 57 GLN HE22 . 34749 1 240 . 1 . 1 57 57 GLN CA C 13 55.54 0.057 . 1 . . . . A 57 GLN CA . 34749 1 241 . 1 . 1 57 57 GLN N N 15 107.114 0.127 . 1 . . . . A 57 GLN N . 34749 1 242 . 1 . 1 57 57 GLN NE2 N 15 110.688 0.048 . 1 . . . . A 57 GLN NE2 . 34749 1 243 . 1 . 1 58 58 LYS H H 1 7.974 0.01 . 1 . . . . A 58 LYS H . 34749 1 244 . 1 . 1 58 58 LYS HA H 1 4.679 0.004 . 1 . . . . A 58 LYS HA . 34749 1 245 . 1 . 1 58 58 LYS HB2 H 1 1.91 0.002 . 2 . . . . A 58 LYS HB2 . 34749 1 246 . 1 . 1 58 58 LYS HB3 H 1 1.803 0.004 . 2 . . . . A 58 LYS HB3 . 34749 1 247 . 1 . 1 58 58 LYS HG2 H 1 1.474 0.005 . 2 . . . . A 58 LYS HG2 . 34749 1 248 . 1 . 1 58 58 LYS HG3 H 1 1.474 0.005 . 2 . . . . A 58 LYS HG3 . 34749 1 249 . 1 . 1 58 58 LYS CA C 13 52.783 0.039 . 1 . . . . A 58 LYS CA . 34749 1 250 . 1 . 1 58 58 LYS N N 15 119.33 0.354 . 1 . . . . A 58 LYS N . 34749 1 251 . 1 . 1 59 59 GLN H H 1 8.167 0.004 . 1 . . . . A 59 GLN H . 34749 1 252 . 1 . 1 59 59 GLN HA H 1 4.814 0.007 . 1 . . . . A 59 GLN HA . 34749 1 253 . 1 . 1 59 59 GLN HB2 H 1 2.144 0.003 . 2 . . . . A 59 GLN HB2 . 34749 1 254 . 1 . 1 59 59 GLN HB3 H 1 1.897 0.002 . 2 . . . . A 59 GLN HB3 . 34749 1 255 . 1 . 1 59 59 GLN HG2 H 1 2.444 0.004 . 2 . . . . A 59 GLN HG2 . 34749 1 256 . 1 . 1 59 59 GLN HG3 H 1 2.444 0.004 . 2 . . . . A 59 GLN HG3 . 34749 1 257 . 1 . 1 59 59 GLN HE21 H 1 7.137 0.001 . 2 . . . . A 59 GLN HE21 . 34749 1 258 . 1 . 1 59 59 GLN HE22 H 1 7.7 0 . 2 . . . . A 59 GLN HE22 . 34749 1 259 . 1 . 1 59 59 GLN CA C 13 53.343 0.083 . 1 . . . . A 59 GLN CA . 34749 1 260 . 1 . 1 59 59 GLN N N 15 119.179 0.182 . 1 . . . . A 59 GLN N . 34749 1 261 . 1 . 1 59 59 GLN NE2 N 15 112.977 0.003 . 1 . . . . A 59 GLN NE2 . 34749 1 262 . 1 . 1 60 60 CYS H H 1 9.318 0.003 . 1 . . . . A 60 CYS H . 34749 1 263 . 1 . 1 60 60 CYS HA H 1 4.073 0.006 . 1 . . . . A 60 CYS HA . 34749 1 264 . 1 . 1 60 60 CYS HB2 H 1 2.947 0.002 . 2 . . . . A 60 CYS HB2 . 34749 1 265 . 1 . 1 60 60 CYS HB3 H 1 2.645 0.003 . 2 . . . . A 60 CYS HB3 . 34749 1 266 . 1 . 1 60 60 CYS CA C 13 58.767 0.007 . 1 . . . . A 60 CYS CA . 34749 1 267 . 1 . 1 60 60 CYS N N 15 125.36 0.056 . 1 . . . . A 60 CYS N . 34749 1 268 . 1 . 1 61 61 GLY H H 1 8.844 0.005 . 1 . . . . A 61 GLY H . 34749 1 269 . 1 . 1 61 61 GLY HA2 H 1 3.906 0.241 . 2 . . . . A 61 GLY HA2 . 34749 1 270 . 1 . 1 61 61 GLY HA3 H 1 3.906 0.241 . 2 . . . . A 61 GLY HA3 . 34749 1 271 . 1 . 1 61 61 GLY CA C 13 42.433 0.013 . 1 . . . . A 61 GLY CA . 34749 1 272 . 1 . 1 61 61 GLY N N 15 116.847 0.669 . 1 . . . . A 61 GLY N . 34749 1 273 . 1 . 1 62 62 ASP H H 1 8.195 0.003 . 1 . . . . A 62 ASP H . 34749 1 274 . 1 . 1 62 62 ASP HA H 1 4.415 0.003 . 1 . . . . A 62 ASP HA . 34749 1 275 . 1 . 1 62 62 ASP HB2 H 1 1.937 0.009 . 2 . . . . A 62 ASP HB2 . 34749 1 276 . 1 . 1 62 62 ASP HB3 H 1 1.895 0.003 . 2 . . . . A 62 ASP HB3 . 34749 1 277 . 1 . 1 62 62 ASP CA C 13 52.129 0.011 . 1 . . . . A 62 ASP CA . 34749 1 278 . 1 . 1 62 62 ASP N N 15 122.867 0.208 . 1 . . . . A 62 ASP N . 34749 1 279 . 1 . 1 63 63 LYS H H 1 8.887 0.004 . 1 . . . . A 63 LYS H . 34749 1 280 . 1 . 1 63 63 LYS CA C 13 55.597 0.017 . 1 . . . . A 63 LYS CA . 34749 1 281 . 1 . 1 63 63 LYS N N 15 128.887 0.044 . 1 . . . . A 63 LYS N . 34749 1 282 . 1 . 1 64 64 THR H H 1 8.871 0.003 . 1 . . . . A 64 THR H . 34749 1 283 . 1 . 1 64 64 THR HA H 1 4.715 0.01 . 1 . . . . A 64 THR HA . 34749 1 284 . 1 . 1 64 64 THR HB H 1 4.345 0.002 . 1 . . . . A 64 THR HB . 34749 1 285 . 1 . 1 64 64 THR HG21 H 1 1.22 0.032 . 1 . . . . A 64 THR HG21 . 34749 1 286 . 1 . 1 64 64 THR HG22 H 1 1.22 0.032 . 1 . . . . A 64 THR HG22 . 34749 1 287 . 1 . 1 64 64 THR HG23 H 1 1.22 0.032 . 1 . . . . A 64 THR HG23 . 34749 1 288 . 1 . 1 64 64 THR CA C 13 61.131 0.029 . 1 . . . . A 64 THR CA . 34749 1 289 . 1 . 1 64 64 THR N N 15 110.851 0.13 . 1 . . . . A 64 THR N . 34749 1 290 . 1 . 1 65 65 HIS H H 1 7.504 0.003 . 1 . . . . A 65 HIS H . 34749 1 291 . 1 . 1 65 65 HIS HA H 1 4.576 0.006 . 1 . . . . A 65 HIS HA . 34749 1 292 . 1 . 1 65 65 HIS HB2 H 1 3.154 0.005 . 2 . . . . A 65 HIS HB2 . 34749 1 293 . 1 . 1 65 65 HIS HB3 H 1 2.629 0.008 . 2 . . . . A 65 HIS HB3 . 34749 1 294 . 1 . 1 65 65 HIS HD2 H 1 6.751 0.003 . 1 . . . . A 65 HIS HD2 . 34749 1 295 . 1 . 1 65 65 HIS HE1 H 1 7.824 0.003 . 1 . . . . A 65 HIS HE1 . 34749 1 296 . 1 . 1 65 65 HIS HE2 H 1 6.037 0.001 . 1 . . . . A 65 HIS HE2 . 34749 1 297 . 1 . 1 65 65 HIS CA C 13 52.012 0 . 1 . . . . A 65 HIS CA . 34749 1 298 . 1 . 1 65 65 HIS N N 15 120.745 0.088 . 1 . . . . A 65 HIS N . 34749 1 299 . 1 . 1 67 67 HIS HA H 1 4.569 0.001 . 1 . . . . A 67 HIS HA . 34749 1 300 . 1 . 1 67 67 HIS HB2 H 1 3.296 0.003 . 2 . . . . A 67 HIS HB2 . 34749 1 301 . 1 . 1 67 67 HIS HB3 H 1 3.051 0.001 . 2 . . . . A 67 HIS HB3 . 34749 1 302 . 1 . 1 67 67 HIS HD2 H 1 7.103 0.002 . 1 . . . . A 67 HIS HD2 . 34749 1 303 . 1 . 1 67 67 HIS HE1 H 1 7.255 0.01 . 1 . . . . A 67 HIS HE1 . 34749 1 304 . 1 . 1 67 67 HIS CA C 13 54.438 0 . 1 . . . . A 67 HIS CA . 34749 1 305 . 1 . 1 68 68 GLN H H 1 8.058 0.004 . 1 . . . . A 68 GLN H . 34749 1 306 . 1 . 1 68 68 GLN HA H 1 4.203 0.089 . 1 . . . . A 68 GLN HA . 34749 1 307 . 1 . 1 68 68 GLN HB2 H 1 2.008 0 . 2 . . . . A 68 GLN HB2 . 34749 1 308 . 1 . 1 68 68 GLN HB3 H 1 1.894 0 . 2 . . . . A 68 GLN HB3 . 34749 1 309 . 1 . 1 68 68 GLN HG2 H 1 2.244 0 . 2 . . . . A 68 GLN HG2 . 34749 1 310 . 1 . 1 68 68 GLN HG3 H 1 2.209 0 . 2 . . . . A 68 GLN HG3 . 34749 1 311 . 1 . 1 68 68 GLN CA C 13 56.117 0 . 1 . . . . A 68 GLN CA . 34749 1 312 . 1 . 1 68 68 GLN N N 15 127.643 0.111 . 1 . . . . A 68 GLN N . 34749 1 313 . 1 . 1 73 73 ALA CA C 13 50.248 0 . 1 . . . . A 73 ALA CA . 34749 1 314 . 1 . 1 74 74 HIS H H 1 7.725 0.017 . 1 . . . . A 74 HIS H . 34749 1 315 . 1 . 1 74 74 HIS HA H 1 4.374 0.002 . 1 . . . . A 74 HIS HA . 34749 1 316 . 1 . 1 74 74 HIS HB2 H 1 3.104 0 . 2 . . . . A 74 HIS HB2 . 34749 1 317 . 1 . 1 74 74 HIS HB3 H 1 2.982 0.001 . 2 . . . . A 74 HIS HB3 . 34749 1 318 . 1 . 1 74 74 HIS HD2 H 1 6.95 0 . 1 . . . . A 74 HIS HD2 . 34749 1 319 . 1 . 1 74 74 HIS HE1 H 1 7.861 0 . 1 . . . . A 74 HIS HE1 . 34749 1 320 . 1 . 1 74 74 HIS CA C 13 55.305 0 . 1 . . . . A 74 HIS CA . 34749 1 321 . 1 . 1 74 74 HIS N N 15 123.789 0.216 . 1 . . . . A 74 HIS N . 34749 1 stop_ save_