################################### # 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 11050 _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 . _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 1H-15N HSQC' 1 $sample_1 isotropic 11050 1 2 '3D 1H-15N NOESY' 1 $sample_1 isotropic 11050 1 3 '3D 1H-15N TOCSY' 1 $sample_1 isotropic 11050 1 5 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11050 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 MET HA H 1 4.095 . 0.005 1 . . . . 1 MET HA . 11050 1 2 . 1 1 1 1 MET HB2 H 1 2.122 . 0.005 2 . . . . 1 MET HB2 . 11050 1 3 . 1 1 1 1 MET HB3 H 1 2.123 . 0.005 2 . . . . 1 MET HB3 . 11050 1 4 . 1 1 1 1 MET HG2 H 1 2.597 . 0.005 2 . . . . 1 MET HG2 . 11050 1 5 . 1 1 1 1 MET HG3 H 1 2.598 . 0.005 2 . . . . 1 MET HG3 . 11050 1 6 . 1 1 2 2 ALA H H 1 8.341 . 0.005 1 . . . . 2 ALA HN . 11050 1 7 . 1 1 2 2 ALA HA H 1 4.257 . 0.005 1 . . . . 2 ALA HA . 11050 1 8 . 1 1 2 2 ALA HB1 H 1 1.342 . 0.005 1 . . . . 2 ALA HB* . 11050 1 9 . 1 1 2 2 ALA HB2 H 1 1.342 . 0.005 1 . . . . 2 ALA HB* . 11050 1 10 . 1 1 2 2 ALA HB3 H 1 1.342 . 0.005 1 . . . . 2 ALA HB* . 11050 1 11 . 1 1 2 2 ALA N N 15 128.151 . 0.020 1 . . . . 2 ALA N . 11050 1 12 . 1 1 3 3 GLU H H 1 8.123 . 0.005 1 . . . . 3 GLU HN . 11050 1 13 . 1 1 3 3 GLU HA H 1 4.291 . 0.005 1 . . . . 3 GLU HA . 11050 1 14 . 1 1 3 3 GLU HB2 H 1 1.939 . 0.005 2 . . . . 3 GLU HB2 . 11050 1 15 . 1 1 3 3 GLU HB3 H 1 2.049 . 0.005 2 . . . . 3 GLU HB3 . 11050 1 16 . 1 1 3 3 GLU HG2 H 1 2.407 . 0.005 2 . . . . 3 GLU HG2 . 11050 1 17 . 1 1 3 3 GLU HG3 H 1 2.408 . 0.005 2 . . . . 3 GLU HG3 . 11050 1 18 . 1 1 3 3 GLU N N 15 119.217 . 0.020 1 . . . . 3 GLU N . 11050 1 19 . 1 1 4 4 MET H H 1 8.182 . 0.005 1 . . . . 4 MET HN . 11050 1 20 . 1 1 4 4 MET HA H 1 4.354 . 0.005 1 . . . . 4 MET HA . 11050 1 21 . 1 1 4 4 MET HB2 H 1 1.998 . 0.005 2 . . . . 4 MET HB2 . 11050 1 22 . 1 1 4 4 MET HB3 H 1 1.000 . 0.005 2 . . . . 4 MET HB3 . 11050 1 23 . 1 1 4 4 MET HG2 H 1 2.469 . 0.005 2 . . . . 4 MET HG2 . 11050 1 24 . 1 1 4 4 MET HG3 H 1 2.534 . 0.005 2 . . . . 4 MET HG3 . 11050 1 25 . 1 1 4 4 MET N N 15 122.534 . 0.020 1 . . . . 4 MET N . 11050 1 26 . 1 1 5 5 GLY H H 1 8.264 . 0.005 1 . . . . 5 GLY HN . 11050 1 27 . 1 1 5 5 GLY HA2 H 1 4.008 . 0.005 2 . . . . 5 GLY HA1 . 11050 1 28 . 1 1 5 5 GLY HA3 H 1 3.935 . 0.005 2 . . . . 5 GLY HA2 . 11050 1 29 . 1 1 5 5 GLY N N 15 111.280 . 0.020 1 . . . . 5 GLY N . 11050 1 30 . 1 1 6 6 SER H H 1 8.159 . 0.005 1 . . . . 6 SER HN . 11050 1 31 . 1 1 6 6 SER HA H 1 4.342 . 0.005 1 . . . . 6 SER HA . 11050 1 32 . 1 1 6 6 SER HB2 H 1 3.829 . 0.005 2 . . . . 6 SER HB2 . 11050 1 33 . 1 1 6 6 SER HB3 H 1 3.890 . 0.005 2 . . . . 6 SER HB3 . 11050 1 34 . 1 1 6 6 SER N N 15 117.242 . 0.020 1 . . . . 6 SER N . 11050 1 35 . 1 1 7 7 LYS H H 1 8.188 . 0.005 1 . . . . 7 LYS HN . 11050 1 36 . 1 1 7 7 LYS HA H 1 4.236 . 0.005 1 . . . . 7 LYS HA . 11050 1 37 . 1 1 7 7 LYS HB2 H 1 1.838 . 0.005 2 . . . . 7 LYS HB2 . 11050 1 38 . 1 1 7 7 LYS HB3 H 1 1.839 . 0.005 2 . . . . 7 LYS HB3 . 11050 1 39 . 1 1 7 7 LYS HD2 H 1 1.616 . 0.005 2 . . . . 7 LYS HD2 . 11050 1 40 . 1 1 7 7 LYS HD3 H 1 1.617 . 0.005 2 . . . . 7 LYS HD3 . 11050 1 41 . 1 1 7 7 LYS HE2 H 1 2.927 . 0.005 2 . . . . 7 LYS HE* . 11050 1 42 . 1 1 7 7 LYS HE3 H 1 2.927 . 0.005 2 . . . . 7 LYS HE* . 11050 1 43 . 1 1 7 7 LYS HG2 H 1 1.405 . 0.005 2 . . . . 7 LYS HG2 . 11050 1 44 . 1 1 7 7 LYS HG3 H 1 1.448 . 0.005 2 . . . . 7 LYS HG3 . 11050 1 45 . 1 1 7 7 LYS N N 15 123.055 . 0.020 1 . . . . 7 LYS N . 11050 1 46 . 1 1 8 8 GLY H H 1 8.049 . 0.005 1 . . . . 8 GLY HN . 11050 1 47 . 1 1 8 8 GLY HA2 H 1 3.913 . 0.005 2 . . . . 8 GLY HA1 . 11050 1 48 . 1 1 8 8 GLY HA3 H 1 3.806 . 0.005 2 . . . . 8 GLY HA2 . 11050 1 49 . 1 1 8 8 GLY N N 15 109.733 . 0.020 1 . . . . 8 GLY N . 11050 1 50 . 1 1 9 9 VAL H H 1 7.768 . 0.005 1 . . . . 9 VAL HN . 11050 1 51 . 1 1 9 9 VAL HA H 1 3.891 . 0.005 1 . . . . 9 VAL HA . 11050 1 52 . 1 1 9 9 VAL HB H 1 2.070 . 0.005 1 . . . . 9 VAL HB . 11050 1 53 . 1 1 9 9 VAL HG11 H 1 0.910 . 0.005 2 . . . . 9 VAL HG1* . 11050 1 54 . 1 1 9 9 VAL HG12 H 1 0.910 . 0.005 2 . . . . 9 VAL HG1* . 11050 1 55 . 1 1 9 9 VAL HG13 H 1 0.910 . 0.005 2 . . . . 9 VAL HG1* . 11050 1 56 . 1 1 9 9 VAL HG21 H 1 0.871 . 0.005 2 . . . . 9 VAL HG2* . 11050 1 57 . 1 1 9 9 VAL HG22 H 1 0.871 . 0.005 2 . . . . 9 VAL HG2* . 11050 1 58 . 1 1 9 9 VAL HG23 H 1 0.871 . 0.005 2 . . . . 9 VAL HG2* . 11050 1 59 . 1 1 9 9 VAL N N 15 121.474 . 0.020 1 . . . . 9 VAL N . 11050 1 60 . 1 1 10 10 THR H H 1 7.715 . 0.005 1 . . . . 10 THR HN . 11050 1 61 . 1 1 10 10 THR HA H 1 4.204 . 0.005 1 . . . . 10 THR HA . 11050 1 62 . 1 1 10 10 THR HB H 1 4.282 . 0.005 1 . . . . 10 THR HB . 11050 1 63 . 1 1 10 10 THR HG21 H 1 1.159 . 0.005 1 . . . . 10 THR HG2* . 11050 1 64 . 1 1 10 10 THR HG22 H 1 1.159 . 0.005 1 . . . . 10 THR HG2* . 11050 1 65 . 1 1 10 10 THR HG23 H 1 1.159 . 0.005 1 . . . . 10 THR HG2* . 11050 1 66 . 1 1 10 10 THR N N 15 117.703 . 0.020 1 . . . . 10 THR N . 11050 1 67 . 1 1 11 11 ALA H H 1 8.389 . 0.005 1 . . . . 11 ALA HN . 11050 1 68 . 1 1 11 11 ALA HA H 1 4.008 . 0.005 1 . . . . 11 ALA HA . 11050 1 69 . 1 1 11 11 ALA HB1 H 1 1.379 . 0.005 1 . . . . 11 ALA HB* . 11050 1 70 . 1 1 11 11 ALA HB2 H 1 1.379 . 0.005 1 . . . . 11 ALA HB* . 11050 1 71 . 1 1 11 11 ALA HB3 H 1 1.379 . 0.005 1 . . . . 11 ALA HB* . 11050 1 72 . 1 1 11 11 ALA N N 15 125.631 . 0.020 1 . . . . 11 ALA N . 11050 1 73 . 1 1 12 12 GLY H H 1 8.261 . 0.005 1 . . . . 12 GLY HN . 11050 1 74 . 1 1 12 12 GLY HA2 H 1 3.912 . 0.005 2 . . . . 12 GLY HA1 . 11050 1 75 . 1 1 12 12 GLY HA3 H 1 3.809 . 0.005 2 . . . . 12 GLY HA2 . 11050 1 76 . 1 1 12 12 GLY N N 15 107.084 . 0.020 1 . . . . 12 GLY N . 11050 1 77 . 1 1 13 13 LYS H H 1 7.878 . 0.005 1 . . . . 13 LYS HN . 11050 1 78 . 1 1 13 13 LYS HA H 1 4.051 . 0.005 1 . . . . 13 LYS HA . 11050 1 79 . 1 1 13 13 LYS HB2 H 1 1.874 . 0.005 2 . . . . 13 LYS HB2 . 11050 1 80 . 1 1 13 13 LYS HB3 H 1 1.875 . 0.005 2 . . . . 13 LYS HB3 . 11050 1 81 . 1 1 13 13 LYS HD2 H 1 1.666 . 0.005 2 . . . . 13 LYS HD2 . 11050 1 82 . 1 1 13 13 LYS HD3 H 1 1.682 . 0.005 2 . . . . 13 LYS HD3 . 11050 1 83 . 1 1 13 13 LYS HE2 H 1 2.912 . 0.005 2 . . . . 13 LYS HE* . 11050 1 84 . 1 1 13 13 LYS HE3 H 1 2.912 . 0.005 2 . . . . 13 LYS HE* . 11050 1 85 . 1 1 13 13 LYS HG2 H 1 1.365 . 0.005 2 . . . . 13 LYS HG2 . 11050 1 86 . 1 1 13 13 LYS HG3 H 1 1.477 . 0.005 2 . . . . 13 LYS HG3 . 11050 1 87 . 1 1 13 13 LYS N N 15 124.174 . 0.020 1 . . . . 13 LYS N . 11050 1 88 . 1 1 14 14 ILE H H 1 7.981 . 0.005 1 . . . . 14 ILE HN . 11050 1 89 . 1 1 14 14 ILE HA H 1 3.739 . 0.005 1 . . . . 14 ILE HA . 11050 1 90 . 1 1 14 14 ILE HB H 1 1.950 . 0.005 1 . . . . 14 ILE HB . 11050 1 91 . 1 1 14 14 ILE HD11 H 1 0.796 . 0.005 1 . . . . 14 ILE HD1* . 11050 1 92 . 1 1 14 14 ILE HD12 H 1 0.796 . 0.005 1 . . . . 14 ILE HD1* . 11050 1 93 . 1 1 14 14 ILE HD13 H 1 0.796 . 0.005 1 . . . . 14 ILE HD1* . 11050 1 94 . 1 1 14 14 ILE HG12 H 1 1.124 . 0.005 2 . . . . 14 ILE HG12 . 11050 1 95 . 1 1 14 14 ILE HG13 H 1 1.125 . 0.005 2 . . . . 14 ILE HG13 . 11050 1 96 . 1 1 14 14 ILE HG21 H 1 0.823 . 0.005 1 . . . . 14 ILE HG2* . 11050 1 97 . 1 1 14 14 ILE HG22 H 1 0.823 . 0.005 1 . . . . 14 ILE HG2* . 11050 1 98 . 1 1 14 14 ILE HG23 H 1 0.823 . 0.005 1 . . . . 14 ILE HG2* . 11050 1 99 . 1 1 14 14 ILE N N 15 121.478 . 0.020 1 . . . . 14 ILE N . 11050 1 100 . 1 1 15 15 ALA H H 1 8.445 . 0.005 1 . . . . 15 ALA HN . 11050 1 101 . 1 1 15 15 ALA HA H 1 3.846 . 0.005 1 . . . . 15 ALA HA . 11050 1 102 . 1 1 15 15 ALA HB1 H 1 1.412 . 0.005 1 . . . . 15 ALA HB* . 11050 1 103 . 1 1 15 15 ALA HB2 H 1 1.412 . 0.005 1 . . . . 15 ALA HB* . 11050 1 104 . 1 1 15 15 ALA HB3 H 1 1.412 . 0.005 1 . . . . 15 ALA HB* . 11050 1 105 . 1 1 15 15 ALA N N 15 123.052 . 0.020 1 . . . . 15 ALA N . 11050 1 106 . 1 1 16 16 SER H H 1 8.011 . 0.005 1 . . . . 16 SER HN . 11050 1 107 . 1 1 16 16 SER HA H 1 4.185 . 0.005 1 . . . . 16 SER HA . 11050 1 108 . 1 1 16 16 SER HB2 H 1 3.904 . 0.005 2 . . . . 16 SER HB2 . 11050 1 109 . 1 1 16 16 SER HB3 H 1 3.905 . 0.005 2 . . . . 16 SER HB3 . 11050 1 110 . 1 1 16 16 SER N N 15 112.930 . 0.020 1 . . . . 16 SER N . 11050 1 111 . 1 1 17 17 ASN H H 1 7.851 . 0.005 1 . . . . 17 ASN HN . 11050 1 112 . 1 1 17 17 ASN HA H 1 4.489 . 0.005 1 . . . . 17 ASN HA . 11050 1 113 . 1 1 17 17 ASN HB2 H 1 2.777 . 0.005 2 . . . . 17 ASN HB2 . 11050 1 114 . 1 1 17 17 ASN HB3 H 1 2.944 . 0.005 2 . . . . 17 ASN HB3 . 11050 1 115 . 1 1 17 17 ASN HD21 H 1 7.509 . 0.005 2 . . . . 17 ASN HD21 . 11050 1 116 . 1 1 17 17 ASN HD22 H 1 6.857 . 0.005 2 . . . . 17 ASN HD22 . 11050 1 117 . 1 1 17 17 ASN N N 15 122.427 . 0.020 1 . . . . 17 ASN N . 11050 1 118 . 1 1 17 17 ASN ND2 N 15 114.308 . 0.020 1 . . . . 17 ASN ND2 . 11050 1 119 . 1 1 18 18 VAL H H 1 8.433 . 0.005 1 . . . . 18 VAL HN . 11050 1 120 . 1 1 18 18 VAL HA H 1 3.564 . 0.005 1 . . . . 18 VAL HA . 11050 1 121 . 1 1 18 18 VAL HB H 1 2.177 . 0.005 1 . . . . 18 VAL HB . 11050 1 122 . 1 1 18 18 VAL HG11 H 1 0.992 . 0.005 2 . . . . 18 VAL HG1* . 11050 1 123 . 1 1 18 18 VAL HG12 H 1 0.992 . 0.005 2 . . . . 18 VAL HG1* . 11050 1 124 . 1 1 18 18 VAL HG13 H 1 0.992 . 0.005 2 . . . . 18 VAL HG1* . 11050 1 125 . 1 1 18 18 VAL HG21 H 1 0.868 . 0.005 2 . . . . 18 VAL HG2* . 11050 1 126 . 1 1 18 18 VAL HG22 H 1 0.868 . 0.005 2 . . . . 18 VAL HG2* . 11050 1 127 . 1 1 18 18 VAL HG23 H 1 0.868 . 0.005 2 . . . . 18 VAL HG2* . 11050 1 128 . 1 1 18 18 VAL N N 15 121.996 . 0.020 1 . . . . 18 VAL N . 11050 1 129 . 1 1 19 19 GLN H H 1 8.360 . 0.005 1 . . . . 19 GLN HN . 11050 1 130 . 1 1 19 19 GLN HA H 1 3.842 . 0.005 1 . . . . 19 GLN HA . 11050 1 131 . 1 1 19 19 GLN HB2 H 1 2.194 . 0.005 2 . . . . 19 GLN HB2 . 11050 1 132 . 1 1 19 19 GLN HB3 H 1 2.092 . 0.005 2 . . . . 19 GLN HB3 . 11050 1 133 . 1 1 19 19 GLN HE21 H 1 7.163 . 0.005 2 . . . . 19 GLN HE21 . 11050 1 134 . 1 1 19 19 GLN HE22 H 1 6.611 . 0.005 2 . . . . 19 GLN HE22 . 11050 1 135 . 1 1 19 19 GLN HG2 H 1 2.261 . 0.005 2 . . . . 19 GLN HG2 . 11050 1 136 . 1 1 19 19 GLN HG3 H 1 2.425 . 0.005 2 . . . . 19 GLN HG3 . 11050 1 137 . 1 1 19 19 GLN N N 15 121.013 . 0.020 1 . . . . 19 GLN N . 11050 1 138 . 1 1 19 19 GLN NE2 N 15 112.333 . 0.020 1 . . . . 19 GLN NE2 . 11050 1 139 . 1 1 20 20 LYS H H 1 7.664 . 0.005 1 . . . . 20 LYS HN . 11050 1 140 . 1 1 20 20 LYS HA H 1 4.003 . 0.005 1 . . . . 20 LYS HA . 11050 1 141 . 1 1 20 20 LYS HB2 H 1 1.900 . 0.005 2 . . . . 20 LYS HB2 . 11050 1 142 . 1 1 20 20 LYS HB3 H 1 1.905 . 0.005 2 . . . . 20 LYS HB3 . 11050 1 143 . 1 1 20 20 LYS HD2 H 1 1.624 . 0.005 2 . . . . 20 LYS HD2 . 11050 1 144 . 1 1 20 20 LYS HD3 H 1 1.625 . 0.005 2 . . . . 20 LYS HD3 . 11050 1 145 . 1 1 20 20 LYS HE2 H 1 2.903 . 0.005 2 . . . . 20 LYS HE* . 11050 1 146 . 1 1 20 20 LYS HE3 H 1 2.903 . 0.005 2 . . . . 20 LYS HE* . 11050 1 147 . 1 1 20 20 LYS HG2 H 1 1.426 . 0.005 2 . . . . 20 LYS HG2 . 11050 1 148 . 1 1 20 20 LYS HG3 H 1 1.427 . 0.005 2 . . . . 20 LYS HG3 . 11050 1 149 . 1 1 20 20 LYS N N 15 119.657 . 0.020 1 . . . . 20 LYS N . 11050 1 150 . 1 1 21 21 LYS H H 1 7.712 . 0.005 1 . . . . 21 LYS HN . 11050 1 151 . 1 1 21 21 LYS HA H 1 4.135 . 0.005 1 . . . . 21 LYS HA . 11050 1 152 . 1 1 21 21 LYS HB2 H 1 1.814 . 0.005 2 . . . . 21 LYS HB2 . 11050 1 153 . 1 1 21 21 LYS HB3 H 1 1.911 . 0.005 2 . . . . 21 LYS HB3 . 11050 1 154 . 1 1 21 21 LYS HD2 H 1 1.577 . 0.005 2 . . . . 21 LYS HD2 . 11050 1 155 . 1 1 21 21 LYS HD3 H 1 1.578 . 0.005 2 . . . . 21 LYS HD3 . 11050 1 156 . 1 1 21 21 LYS HE2 H 1 2.935 . 0.005 2 . . . . 21 LYS HE* . 11050 1 157 . 1 1 21 21 LYS HE3 H 1 2.935 . 0.005 2 . . . . 21 LYS HE* . 11050 1 158 . 1 1 21 21 LYS HG2 H 1 1.484 . 0.005 2 . . . . 21 LYS HG2 . 11050 1 159 . 1 1 21 21 LYS HG3 H 1 1.485 . 0.005 2 . . . . 21 LYS HG3 . 11050 1 160 . 1 1 21 21 LYS N N 15 120.661 . 0.020 1 . . . . 21 LYS N . 11050 1 161 . 1 1 22 22 LEU H H 1 8.192 . 0.005 1 . . . . 22 LEU HN . 11050 1 162 . 1 1 22 22 LEU HA H 1 4.182 . 0.005 1 . . . . 22 LEU HA . 11050 1 163 . 1 1 22 22 LEU HB2 H 1 1.792 . 0.005 2 . . . . 22 LEU HB2 . 11050 1 164 . 1 1 22 22 LEU HB3 H 1 1.793 . 0.005 2 . . . . 22 LEU HB3 . 11050 1 165 . 1 1 22 22 LEU HD11 H 1 0.786 . 0.005 2 . . . . 22 LEU HD1* . 11050 1 166 . 1 1 22 22 LEU HD12 H 1 0.786 . 0.005 2 . . . . 22 LEU HD1* . 11050 1 167 . 1 1 22 22 LEU HD13 H 1 0.786 . 0.005 2 . . . . 22 LEU HD1* . 11050 1 168 . 1 1 22 22 LEU HD21 H 1 0.785 . 0.005 2 . . . . 22 LEU HD2* . 11050 1 169 . 1 1 22 22 LEU HD22 H 1 0.785 . 0.005 2 . . . . 22 LEU HD2* . 11050 1 170 . 1 1 22 22 LEU HD23 H 1 0.785 . 0.005 2 . . . . 22 LEU HD2* . 11050 1 171 . 1 1 22 22 LEU HG H 1 1.556 . 0.005 1 . . . . 22 LEU HG . 11050 1 172 . 1 1 22 22 LEU N N 15 120.581 . 0.020 1 . . . . 22 LEU N . 11050 1 173 . 1 1 23 23 THR H H 1 7.990 . 0.005 1 . . . . 23 THR HN . 11050 1 174 . 1 1 23 23 THR HA H 1 4.045 . 0.005 1 . . . . 23 THR HA . 11050 1 175 . 1 1 23 23 THR HB H 1 4.195 . 0.005 1 . . . . 23 THR HB . 11050 1 176 . 1 1 23 23 THR HG21 H 1 1.208 . 0.005 1 . . . . 23 THR HG2* . 11050 1 177 . 1 1 23 23 THR HG22 H 1 1.208 . 0.005 1 . . . . 23 THR HG2* . 11050 1 178 . 1 1 23 23 THR HG23 H 1 1.208 . 0.005 1 . . . . 23 THR HG2* . 11050 1 179 . 1 1 23 23 THR N N 15 115.621 . 0.020 1 . . . . 23 THR N . 11050 1 180 . 1 1 24 24 ARG H H 1 7.799 . 0.005 1 . . . . 24 ARG HN . 11050 1 181 . 1 1 24 24 ARG HA H 1 4.078 . 0.005 1 . . . . 24 ARG HA . 11050 1 182 . 1 1 24 24 ARG HB2 H 1 1.906 . 0.005 2 . . . . 24 ARG HB2 . 11050 1 183 . 1 1 24 24 ARG HB3 H 1 1.907 . 0.005 2 . . . . 24 ARG HB3 . 11050 1 184 . 1 1 24 24 ARG HD2 H 1 3.168 . 0.005 2 . . . . 24 ARG HD2 . 11050 1 185 . 1 1 24 24 ARG HD3 H 1 3.169 . 0.005 2 . . . . 24 ARG HD3 . 11050 1 186 . 1 1 24 24 ARG HE H 1 7.085 . 0.005 1 . . . . 24 ARG HE . 11050 1 187 . 1 1 24 24 ARG HG2 H 1 1.608 . 0.005 2 . . . . 24 ARG HG2 . 11050 1 188 . 1 1 24 24 ARG HG3 H 1 1.716 . 0.005 2 . . . . 24 ARG HG3 . 11050 1 189 . 1 1 24 24 ARG N N 15 123.192 . 0.020 1 . . . . 24 ARG N . 11050 1 190 . 1 1 24 24 ARG NE N 15 109.031 . 0.020 1 . . . . 24 ARG NE . 11050 1 191 . 1 1 25 25 ALA H H 1 8.080 . 0.005 1 . . . . 25 ALA HN . 11050 1 192 . 1 1 25 25 ALA HA H 1 4.023 . 0.005 1 . . . . 25 ALA HA . 11050 1 193 . 1 1 25 25 ALA HB1 H 1 1.426 . 0.005 1 . . . . 25 ALA HB* . 11050 1 194 . 1 1 25 25 ALA HB2 H 1 1.426 . 0.005 1 . . . . 25 ALA HB* . 11050 1 195 . 1 1 25 25 ALA HB3 H 1 1.426 . 0.005 1 . . . . 25 ALA HB* . 11050 1 196 . 1 1 25 25 ALA N N 15 123.717 . 0.020 1 . . . . 25 ALA N . 11050 1 197 . 1 1 26 26 GLN H H 1 8.317 . 0.005 1 . . . . 26 GLN HN . 11050 1 198 . 1 1 26 26 GLN HA H 1 3.841 . 0.005 1 . . . . 26 GLN HA . 11050 1 199 . 1 1 26 26 GLN HB2 H 1 2.086 . 0.005 2 . . . . 26 GLN HB2 . 11050 1 200 . 1 1 26 26 GLN HB3 H 1 2.217 . 0.005 2 . . . . 26 GLN HB3 . 11050 1 201 . 1 1 26 26 GLN HE21 H 1 6.876 . 0.005 2 . . . . 26 GLN HE21 . 11050 1 202 . 1 1 26 26 GLN HE22 H 1 6.666 . 0.005 2 . . . . 26 GLN HE22 . 11050 1 203 . 1 1 26 26 GLN HG2 H 1 2.217 . 0.005 2 . . . . 26 GLN HG2 . 11050 1 204 . 1 1 26 26 GLN HG3 H 1 2.324 . 0.005 2 . . . . 26 GLN HG3 . 11050 1 205 . 1 1 26 26 GLN N N 15 118.677 . 0.020 1 . . . . 26 GLN N . 11050 1 206 . 1 1 26 26 GLN NE2 N 15 111.262 . 0.020 1 . . . . 26 GLN NE2 . 11050 1 207 . 1 1 27 27 GLU H H 1 7.913 . 0.005 1 . . . . 27 GLU HN . 11050 1 208 . 1 1 27 27 GLU HA H 1 4.004 . 0.005 1 . . . . 27 GLU HA . 11050 1 209 . 1 1 27 27 GLU HB2 H 1 2.079 . 0.005 2 . . . . 27 GLU HB2 . 11050 1 210 . 1 1 27 27 GLU HB3 H 1 2.153 . 0.005 2 . . . . 27 GLU HB3 . 11050 1 211 . 1 1 27 27 GLU HG2 H 1 2.455 . 0.005 2 . . . . 27 GLU HG2 . 11050 1 212 . 1 1 27 27 GLU HG3 H 1 2.576 . 0.005 2 . . . . 27 GLU HG3 . 11050 1 213 . 1 1 27 27 GLU N N 15 118.496 . 0.020 1 . . . . 27 GLU N . 11050 1 214 . 1 1 28 28 LYS H H 1 7.857 . 0.005 1 . . . . 28 LYS HN . 11050 1 215 . 1 1 28 28 LYS HA H 1 4.068 . 0.005 1 . . . . 28 LYS HA . 11050 1 216 . 1 1 28 28 LYS HB2 H 1 1.839 . 0.005 2 . . . . 28 LYS HB2 . 11050 1 217 . 1 1 28 28 LYS HB3 H 1 1.895 . 0.005 2 . . . . 28 LYS HB3 . 11050 1 218 . 1 1 28 28 LYS HD2 H 1 1.642 . 0.005 2 . . . . 28 LYS HD2 . 11050 1 219 . 1 1 28 28 LYS HD3 H 1 1.643 . 0.005 2 . . . . 28 LYS HD3 . 11050 1 220 . 1 1 28 28 LYS HE2 H 1 2.896 . 0.005 2 . . . . 28 LYS HE* . 11050 1 221 . 1 1 28 28 LYS HE3 H 1 2.896 . 0.005 2 . . . . 28 LYS HE* . 11050 1 222 . 1 1 28 28 LYS HG2 H 1 1.433 . 0.005 2 . . . . 28 LYS HG2 . 11050 1 223 . 1 1 28 28 LYS HG3 H 1 1.434 . 0.005 2 . . . . 28 LYS HG3 . 11050 1 224 . 1 1 28 28 LYS N N 15 120.774 . 0.020 1 . . . . 28 LYS N . 11050 1 225 . 1 1 29 29 VAL H H 1 8.035 . 0.005 1 . . . . 29 VAL HN . 11050 1 226 . 1 1 29 29 VAL HA H 1 3.597 . 0.005 1 . . . . 29 VAL HA . 11050 1 227 . 1 1 29 29 VAL HB H 1 2.138 . 0.005 1 . . . . 29 VAL HB . 11050 1 228 . 1 1 29 29 VAL HG11 H 1 0.986 . 0.005 2 . . . . 29 VAL HG1* . 11050 1 229 . 1 1 29 29 VAL HG12 H 1 0.986 . 0.005 2 . . . . 29 VAL HG1* . 11050 1 230 . 1 1 29 29 VAL HG13 H 1 0.986 . 0.005 2 . . . . 29 VAL HG1* . 11050 1 231 . 1 1 29 29 VAL HG21 H 1 0.880 . 0.005 2 . . . . 29 VAL HG2* . 11050 1 232 . 1 1 29 29 VAL HG22 H 1 0.880 . 0.005 2 . . . . 29 VAL HG2* . 11050 1 233 . 1 1 29 29 VAL HG23 H 1 0.880 . 0.005 2 . . . . 29 VAL HG2* . 11050 1 234 . 1 1 29 29 VAL N N 15 120.353 . 0.020 1 . . . . 29 VAL N . 11050 1 235 . 1 1 30 30 LEU H H 1 8.105 . 0.005 1 . . . . 30 LEU HN . 11050 1 236 . 1 1 30 30 LEU HA H 1 4.011 . 0.005 1 . . . . 30 LEU HA . 11050 1 237 . 1 1 30 30 LEU HB2 H 1 1.794 . 0.005 2 . . . . 30 LEU HB2 . 11050 1 238 . 1 1 30 30 LEU HB3 H 1 1.795 . 0.005 2 . . . . 30 LEU HB3 . 11050 1 239 . 1 1 30 30 LEU HD11 H 1 0.875 . 0.005 2 . . . . 30 LEU HD1* . 11050 1 240 . 1 1 30 30 LEU HD12 H 1 0.875 . 0.005 2 . . . . 30 LEU HD1* . 11050 1 241 . 1 1 30 30 LEU HD13 H 1 0.875 . 0.005 2 . . . . 30 LEU HD1* . 11050 1 242 . 1 1 30 30 LEU HD21 H 1 0.845 . 0.005 2 . . . . 30 LEU HD2* . 11050 1 243 . 1 1 30 30 LEU HD22 H 1 0.845 . 0.005 2 . . . . 30 LEU HD2* . 11050 1 244 . 1 1 30 30 LEU HD23 H 1 0.845 . 0.005 2 . . . . 30 LEU HD2* . 11050 1 245 . 1 1 30 30 LEU HG H 1 1.522 . 0.005 1 . . . . 30 LEU HG . 11050 1 246 . 1 1 30 30 LEU N N 15 120.674 . 0.020 1 . . . . 30 LEU N . 11050 1 247 . 1 1 31 31 GLN H H 1 7.741 . 0.005 1 . . . . 31 GLN HN . 11050 1 248 . 1 1 31 31 GLN HA H 1 4.007 . 0.005 1 . . . . 31 GLN HA . 11050 1 249 . 1 1 31 31 GLN HB2 H 1 2.089 . 0.005 2 . . . . 31 GLN HB2 . 11050 1 250 . 1 1 31 31 GLN HB3 H 1 2.090 . 0.005 2 . . . . 31 GLN HB3 . 11050 1 251 . 1 1 31 31 GLN HE21 H 1 7.381 . 0.005 2 . . . . 31 GLN HE21 . 11050 1 252 . 1 1 31 31 GLN HE22 H 1 6.764 . 0.005 2 . . . . 31 GLN HE22 . 11050 1 253 . 1 1 31 31 GLN HG2 H 1 2.358 . 0.005 2 . . . . 31 GLN HG2 . 11050 1 254 . 1 1 31 31 GLN HG3 H 1 2.472 . 0.005 2 . . . . 31 GLN HG3 . 11050 1 255 . 1 1 31 31 GLN N N 15 117.642 . 0.020 1 . . . . 31 GLN N . 11050 1 256 . 1 1 31 31 GLN NE2 N 15 113.425 . 0.020 1 . . . . 31 GLN NE2 . 11050 1 257 . 1 1 32 32 LYS H H 1 7.581 . 0.005 1 . . . . 32 LYS HN . 11050 1 258 . 1 1 32 32 LYS HA H 1 4.176 . 0.005 1 . . . . 32 LYS HA . 11050 1 259 . 1 1 32 32 LYS HB2 H 1 1.863 . 0.005 2 . . . . 32 LYS HB2 . 11050 1 260 . 1 1 32 32 LYS HB3 H 1 1.864 . 0.005 2 . . . . 32 LYS HB3 . 11050 1 261 . 1 1 32 32 LYS HD2 H 1 1.641 . 0.005 2 . . . . 32 LYS HD2 . 11050 1 262 . 1 1 32 32 LYS HD3 H 1 1.642 . 0.005 2 . . . . 32 LYS HD3 . 11050 1 263 . 1 1 32 32 LYS HE2 H 1 2.895 . 0.005 2 . . . . 32 LYS HE* . 11050 1 264 . 1 1 32 32 LYS HE3 H 1 2.895 . 0.005 2 . . . . 32 LYS HE* . 11050 1 265 . 1 1 32 32 LYS HG2 H 1 1.407 . 0.005 2 . . . . 32 LYS HG2 . 11050 1 266 . 1 1 32 32 LYS HG3 H 1 1.408 . 0.005 2 . . . . 32 LYS HG3 . 11050 1 267 . 1 1 32 32 LYS N N 15 119.328 . 0.020 1 . . . . 32 LYS N . 11050 1 268 . 1 1 33 33 LEU H H 1 7.780 . 0.005 1 . . . . 33 LEU HN . 11050 1 269 . 1 1 33 33 LEU HA H 1 4.112 . 0.005 1 . . . . 33 LEU HA . 11050 1 270 . 1 1 33 33 LEU HB2 H 1 1.541 . 0.005 2 . . . . 33 LEU HB2 . 11050 1 271 . 1 1 33 33 LEU HB3 H 1 1.560 . 0.005 2 . . . . 33 LEU HB3 . 11050 1 272 . 1 1 33 33 LEU HD11 H 1 0.779 . 0.005 2 . . . . 33 LEU HD1* . 11050 1 273 . 1 1 33 33 LEU HD12 H 1 0.779 . 0.005 2 . . . . 33 LEU HD1* . 11050 1 274 . 1 1 33 33 LEU HD13 H 1 0.779 . 0.005 2 . . . . 33 LEU HD1* . 11050 1 275 . 1 1 33 33 LEU HD21 H 1 0.741 . 0.005 2 . . . . 33 LEU HD2* . 11050 1 276 . 1 1 33 33 LEU HD22 H 1 0.741 . 0.005 2 . . . . 33 LEU HD2* . 11050 1 277 . 1 1 33 33 LEU HD23 H 1 0.741 . 0.005 2 . . . . 33 LEU HD2* . 11050 1 278 . 1 1 33 33 LEU HG H 1 1.264 . 0.005 1 . . . . 33 LEU HG . 11050 1 279 . 1 1 33 33 LEU N N 15 119.522 . 0.020 1 . . . . 33 LEU N . 11050 1 280 . 1 1 34 34 TYR H H 1 7.600 . 0.005 1 . . . . 34 TYR HN . 11050 1 281 . 1 1 34 34 TYR HA H 1 4.581 . 0.005 1 . . . . 34 TYR HA . 11050 1 282 . 1 1 34 34 TYR HB2 H 1 2.881 . 0.005 2 . . . . 34 TYR HB2 . 11050 1 283 . 1 1 34 34 TYR HB3 H 1 3.068 . 0.005 2 . . . . 34 TYR HB3 . 11050 1 284 . 1 1 34 34 TYR HD1 H 1 7.048 . 0.005 3 . . . . 34 TYR HD* . 11050 1 285 . 1 1 34 34 TYR HD2 H 1 7.048 . 0.005 3 . . . . 34 TYR HD* . 11050 1 286 . 1 1 34 34 TYR HE1 H 1 6.705 . 0.005 3 . . . . 34 TYR HE* . 11050 1 287 . 1 1 34 34 TYR HE2 H 1 6.705 . 0.005 3 . . . . 34 TYR HE* . 11050 1 288 . 1 1 34 34 TYR N N 15 119.400 . 0.020 1 . . . . 34 TYR N . 11050 1 stop_ save_