################################### # 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 17001 _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-1H TOCSY' . . . 17001 1 2 '2D DQF-COSY' . . . 17001 1 3 '2D 1H-1H NOESY' . . . 17001 1 4 '2D 1H-1H TOCSY' . . . 17001 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CYANA . . 17001 1 2 $NMRDraw . . 17001 1 3 $NMRPipe . . 17001 1 4 $SPARKY . . 17001 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 LYS H H 1 8.196 0.003 . 1 . . . . 80 LYS H . 17001 1 2 . 1 1 1 1 LYS HA H 1 4.168 0.003 . 1 . . . . 80 LYS HA . 17001 1 3 . 1 1 1 1 LYS HB2 H 1 1.703 0.001 . 2 . . . . 80 LYS QB . 17001 1 4 . 1 1 1 1 LYS HB3 H 1 1.703 0.001 . 2 . . . . 80 LYS QB . 17001 1 5 . 1 1 1 1 LYS HG2 H 1 1.629 0.008 . 2 . . . . 80 LYS QG . 17001 1 6 . 1 1 1 1 LYS HG3 H 1 1.629 0.008 . 2 . . . . 80 LYS QG . 17001 1 7 . 1 1 3 3 VAL H H 1 8.216 0.004 . 1 . . . . 82 VAL H . 17001 1 8 . 1 1 3 3 VAL HA H 1 4.024 0.003 . 1 . . . . 82 VAL HA . 17001 1 9 . 1 1 3 3 VAL HB H 1 1.933 0.011 . 1 . . . . 82 VAL HB . 17001 1 10 . 1 1 3 3 VAL HG11 H 1 0.821 0.000 . . . . . . 82 VAL QG1 . 17001 1 11 . 1 1 3 3 VAL HG12 H 1 0.821 0.000 . . . . . . 82 VAL QG1 . 17001 1 12 . 1 1 3 3 VAL HG13 H 1 0.821 0.000 . . . . . . 82 VAL QG1 . 17001 1 13 . 1 1 3 3 VAL HG21 H 1 0.862 0.000 . . . . . . 82 VAL QG2 . 17001 1 14 . 1 1 3 3 VAL HG22 H 1 0.862 0.000 . . . . . . 82 VAL QG2 . 17001 1 15 . 1 1 3 3 VAL HG23 H 1 0.862 0.000 . . . . . . 82 VAL QG2 . 17001 1 16 . 1 1 4 4 VAL H H 1 8.336 0.006 . 1 . . . . 83 VAL H . 17001 1 17 . 1 1 4 4 VAL HA H 1 4.030 0.009 . 1 . . . . 83 VAL HA . 17001 1 18 . 1 1 4 4 VAL HB H 1 1.934 0.003 . 1 . . . . 83 VAL HB . 17001 1 19 . 1 1 4 4 VAL HG11 H 1 0.819 0.000 . . . . . . 83 VAL QG1 . 17001 1 20 . 1 1 4 4 VAL HG12 H 1 0.819 0.000 . . . . . . 83 VAL QG1 . 17001 1 21 . 1 1 4 4 VAL HG13 H 1 0.819 0.000 . . . . . . 83 VAL QG1 . 17001 1 22 . 1 1 4 4 VAL HG21 H 1 0.856 0.001 . . . . . . 83 VAL QG2 . 17001 1 23 . 1 1 4 4 VAL HG22 H 1 0.856 0.001 . . . . . . 83 VAL QG2 . 17001 1 24 . 1 1 4 4 VAL HG23 H 1 0.856 0.001 . . . . . . 83 VAL QG2 . 17001 1 25 . 1 1 5 5 ARG H H 1 8.443 0.005 . 1 . . . . 84 ARG H . 17001 1 26 . 1 1 5 5 ARG HA H 1 4.575 0.001 . 1 . . . . 84 ARG HA . 17001 1 27 . 1 1 5 5 ARG HB2 H 1 1.780 0.004 . 2 . . . . 84 ARG HB2 . 17001 1 28 . 1 1 5 5 ARG HB3 H 1 1.655 0.003 . 2 . . . . 84 ARG HB3 . 17001 1 29 . 1 1 5 5 ARG HG2 H 1 1.578 0.004 . 2 . . . . 84 ARG HG2 . 17001 1 30 . 1 1 5 5 ARG HG3 H 1 1.612 0.007 . 2 . . . . 84 ARG HG3 . 17001 1 31 . 1 1 6 6 PRO HA H 1 4.357 0.004 . 1 . . . . 85 PRO HA . 17001 1 32 . 1 1 6 6 PRO HB2 H 1 1.836 0.003 . 2 . . . . 85 PRO HB2 . 17001 1 33 . 1 1 6 6 PRO HB3 H 1 2.228 0.008 . 2 . . . . 85 PRO HB3 . 17001 1 34 . 1 1 7 7 ARG H H 1 8.474 0.004 . 1 . . . . 86 ARG H . 17001 1 35 . 1 1 7 7 ARG HA H 1 4.262 0.005 . 1 . . . . 86 ARG HA . 17001 1 36 . 1 1 7 7 ARG HB2 H 1 1.709 0.002 . 2 . . . . 86 ARG HB2 . 17001 1 37 . 1 1 7 7 ARG HB3 H 1 1.767 0.006 . 2 . . . . 86 ARG HB3 . 17001 1 38 . 1 1 7 7 ARG HG2 H 1 1.557 0.016 . 2 . . . . 86 ARG HG2 . 17001 1 39 . 1 1 7 7 ARG HG3 H 1 1.615 0.006 . 2 . . . . 86 ARG HG3 . 17001 1 40 . 1 1 8 8 THR H H 1 8.186 0.005 . 1 . . . . 87 THR H . 17001 1 41 . 1 1 8 8 THR HA H 1 4.353 0.004 . 1 . . . . 87 THR HA . 17001 1 42 . 1 1 8 8 THR HB H 1 3.773 0.006 . 1 . . . . 87 THR HB . 17001 1 43 . 1 1 8 8 THR HG21 H 1 1.296 0.005 . . . . . . 87 THR QG2 . 17001 1 44 . 1 1 8 8 THR HG22 H 1 1.296 0.005 . . . . . . 87 THR QG2 . 17001 1 45 . 1 1 8 8 THR HG23 H 1 1.296 0.005 . . . . . . 87 THR QG2 . 17001 1 46 . 1 1 9 9 PRO HA H 1 4.345 0.006 . 1 . . . . 88 PRO HA . 17001 1 47 . 1 1 9 9 PRO HB2 H 1 1.840 0.007 . 2 . . . . 88 PRO HB2 . 17001 1 48 . 1 1 9 9 PRO HB3 H 1 2.245 0.008 . 2 . . . . 88 PRO HB3 . 17001 1 49 . 1 1 10 10 LEU H H 1 8.278 0.005 . 1 . . . . 89 LEU H . 17001 1 50 . 1 1 10 10 LEU HA H 1 4.273 0.003 . 1 . . . . 89 LEU HA . 17001 1 51 . 1 1 10 10 LEU HB2 H 1 1.575 0.003 . 2 . . . . 89 LEU QB . 17001 1 52 . 1 1 10 10 LEU HB3 H 1 1.575 0.003 . 2 . . . . 89 LEU QB . 17001 1 53 . 1 1 10 10 LEU HD11 H 1 0.827 0.004 . . . . . . 89 LEU QD1 . 17001 1 54 . 1 1 10 10 LEU HD12 H 1 0.827 0.004 . . . . . . 89 LEU QD1 . 17001 1 55 . 1 1 10 10 LEU HD13 H 1 0.827 0.004 . . . . . . 89 LEU QD1 . 17001 1 56 . 1 1 10 10 LEU HD21 H 1 0.867 0.000 . . . . . . 89 LEU QD2 . 17001 1 57 . 1 1 10 10 LEU HD22 H 1 0.867 0.000 . . . . . . 89 LEU QD2 . 17001 1 58 . 1 1 10 10 LEU HD23 H 1 0.867 0.000 . . . . . . 89 LEU QD2 . 17001 1 59 . 1 1 10 10 LEU HG H 1 1.534 0.007 . 1 . . . . 89 LEU HG . 17001 1 60 . 1 1 11 11 SER H H 1 8.205 0.009 . 1 . . . . 90 SER H . 17001 1 61 . 1 1 12 12 ALA H H 1 8.178 0.003 . 1 . . . . 91 ALA H . 17001 1 62 . 1 1 12 12 ALA HA H 1 4.545 0.006 . 1 . . . . 91 ALA HA . 17001 1 63 . 1 1 12 12 ALA HB1 H 1 1.177 0.005 . . . . . . 91 ALA QB . 17001 1 64 . 1 1 12 12 ALA HB2 H 1 1.177 0.005 . . . . . . 91 ALA QB . 17001 1 65 . 1 1 12 12 ALA HB3 H 1 1.177 0.005 . . . . . . 91 ALA QB . 17001 1 66 . 1 1 13 13 PRO HA H 1 4.398 0.009 . 1 . . . . 92 PRO HA . 17001 1 67 . 1 1 13 13 PRO HB2 H 1 1.858 0.006 . 2 . . . . 92 PRO HB2 . 17001 1 68 . 1 1 13 13 PRO HB3 H 1 2.239 0.003 . 2 . . . . 92 PRO HB3 . 17001 1 69 . 1 1 14 14 CYS H H 1 8.135 0.004 . 1 . . . . 93 CYS H . 17001 1 70 . 1 1 14 14 CYS HA H 1 4.963 0.006 . 1 . . . . 93 CYS HA . 17001 1 71 . 1 1 14 14 CYS HB2 H 1 2.908 0.007 . 2 . . . . 93 CYS HB2 . 17001 1 72 . 1 1 14 14 CYS HB3 H 1 3.004 0.027 . 2 . . . . 93 CYS HB3 . 17001 1 73 . 1 1 15 15 VAL H H 1 9.042 0.005 . 1 . . . . 94 VAL H . 17001 1 74 . 1 1 15 15 VAL HA H 1 3.989 0.004 . 1 . . . . 94 VAL HA . 17001 1 75 . 1 1 15 15 VAL HB H 1 1.964 0.009 . 1 . . . . 94 VAL HB . 17001 1 76 . 1 1 15 15 VAL HG11 H 1 0.893 0.005 . . . . . . 94 VAL QG1 . 17001 1 77 . 1 1 15 15 VAL HG12 H 1 0.893 0.005 . . . . . . 94 VAL QG1 . 17001 1 78 . 1 1 15 15 VAL HG13 H 1 0.893 0.005 . . . . . . 94 VAL QG1 . 17001 1 79 . 1 1 15 15 VAL HG21 H 1 0.842 0.007 . . . . . . 94 VAL QG2 . 17001 1 80 . 1 1 15 15 VAL HG22 H 1 0.842 0.007 . . . . . . 94 VAL QG2 . 17001 1 81 . 1 1 15 15 VAL HG23 H 1 0.842 0.007 . . . . . . 94 VAL QG2 . 17001 1 82 . 1 1 16 16 ALA H H 1 8.980 0.005 . 1 . . . . 95 ALA H . 17001 1 83 . 1 1 16 16 ALA HA H 1 4.110 0.003 . 1 . . . . 95 ALA HA . 17001 1 84 . 1 1 16 16 ALA HB1 H 1 1.360 0.005 . . . . . . 95 ALA QB . 17001 1 85 . 1 1 16 16 ALA HB2 H 1 1.360 0.005 . . . . . . 95 ALA QB . 17001 1 86 . 1 1 16 16 ALA HB3 H 1 1.360 0.005 . . . . . . 95 ALA QB . 17001 1 87 . 1 1 17 17 THR H H 1 8.779 0.002 . 1 . . . . 96 THR H . 17001 1 88 . 1 1 17 17 THR HA H 1 3.499 0.003 . 1 . . . . 96 THR HA . 17001 1 89 . 1 1 17 17 THR HB H 1 3.889 0.004 . 1 . . . . 96 THR HB . 17001 1 90 . 1 1 17 17 THR HG21 H 1 1.259 0.001 . . . . . . 96 THR QG2 . 17001 1 91 . 1 1 17 17 THR HG22 H 1 1.259 0.001 . . . . . . 96 THR QG2 . 17001 1 92 . 1 1 17 17 THR HG23 H 1 1.259 0.001 . . . . . . 96 THR QG2 . 17001 1 93 . 1 1 18 18 ARG H H 1 9.174 0.003 . 1 . . . . 97 ARG H . 17001 1 94 . 1 1 18 18 ARG HA H 1 3.784 0.006 . 1 . . . . 97 ARG HA . 17001 1 95 . 1 1 18 18 ARG HB2 H 1 1.969 0.010 . 2 . . . . 97 ARG QB . 17001 1 96 . 1 1 18 18 ARG HB3 H 1 1.969 0.010 . 2 . . . . 97 ARG QB . 17001 1 97 . 1 1 18 18 ARG HD2 H 1 2.385 0.005 . 2 . . . . 97 ARG QD . 17001 1 98 . 1 1 18 18 ARG HD3 H 1 2.385 0.005 . 2 . . . . 97 ARG QD . 17001 1 99 . 1 1 18 18 ARG HE H 1 7.116 0.006 . 1 . . . . 97 ARG HE . 17001 1 100 . 1 1 18 18 ARG HG2 H 1 1.619 0.008 . 2 . . . . 97 ARG QG . 17001 1 101 . 1 1 18 18 ARG HG3 H 1 1.619 0.008 . 2 . . . . 97 ARG QG . 17001 1 102 . 1 1 19 19 ASN H H 1 8.247 0.003 . 1 . . . . 98 ASN H . 17001 1 103 . 1 1 19 19 ASN HA H 1 5.030 0.004 . 1 . . . . 98 ASN HA . 17001 1 104 . 1 1 19 19 ASN HB2 H 1 2.894 0.006 . 2 . . . . 98 ASN HB2 . 17001 1 105 . 1 1 19 19 ASN HB3 H 1 3.211 0.004 . 2 . . . . 98 ASN HB3 . 17001 1 106 . 1 1 19 19 ASN HD21 H 1 7.010 0.003 . 2 . . . . 98 ASN HD21 . 17001 1 107 . 1 1 19 19 ASN HD22 H 1 7.408 0.003 . 2 . . . . 98 ASN HD22 . 17001 1 108 . 1 1 20 20 SER H H 1 8.429 0.002 . 1 . . . . 99 SER H . 17001 1 109 . 1 1 20 20 SER HA H 1 4.661 0.006 . 1 . . . . 99 SER HA . 17001 1 110 . 1 1 20 20 SER HB2 H 1 3.628 0.003 . 2 . . . . 99 SER HB2 . 17001 1 111 . 1 1 20 20 SER HB3 H 1 3.758 0.003 . 2 . . . . 99 SER HB3 . 17001 1 112 . 1 1 21 21 CYS H H 1 7.818 0.003 . 1 . . . . 100 CYS H . 17001 1 113 . 1 1 21 21 CYS HA H 1 5.048 0.005 . 1 . . . . 100 CYS HA . 17001 1 114 . 1 1 21 21 CYS HB2 H 1 3.056 0.004 . 2 . . . . 100 CYS HB2 . 17001 1 115 . 1 1 21 21 CYS HB3 H 1 3.253 0.003 . 2 . . . . 100 CYS HB3 . 17001 1 116 . 1 1 22 22 LYS H H 1 8.953 0.007 . 1 . . . . 101 LYS H . 17001 1 117 . 1 1 22 22 LYS HA H 1 4.723 0.000 . 1 . . . . 101 LYS HA . 17001 1 118 . 1 1 22 22 LYS HB2 H 1 1.694 0.004 . 2 . . . . 101 LYS QB . 17001 1 119 . 1 1 22 22 LYS HB3 H 1 1.694 0.004 . 2 . . . . 101 LYS QB . 17001 1 120 . 1 1 22 22 LYS HD2 H 1 1.513 0.006 . 2 . . . . 101 LYS QD . 17001 1 121 . 1 1 22 22 LYS HD3 H 1 1.513 0.006 . 2 . . . . 101 LYS QD . 17001 1 122 . 1 1 22 22 LYS HE2 H 1 2.909 0.007 . 2 . . . . 101 LYS QE . 17001 1 123 . 1 1 22 22 LYS HE3 H 1 2.909 0.007 . 2 . . . . 101 LYS QE . 17001 1 124 . 1 1 22 22 LYS HG2 H 1 1.392 0.001 . 2 . . . . 101 LYS QG . 17001 1 125 . 1 1 22 22 LYS HG3 H 1 1.392 0.001 . 2 . . . . 101 LYS QG . 17001 1 126 . 1 1 23 23 PRO HA H 1 3.957 0.006 . 1 . . . . 102 PRO HA . 17001 1 127 . 1 1 23 23 PRO HB2 H 1 1.947 0.006 . 2 . . . . 102 PRO HB2 . 17001 1 128 . 1 1 23 23 PRO HB3 H 1 2.210 0.002 . 2 . . . . 102 PRO HB3 . 17001 1 129 . 1 1 24 24 ALA H H 1 8.436 0.003 . 1 . . . . 103 ALA H . 17001 1 130 . 1 1 24 24 ALA HA H 1 4.129 0.007 . 1 . . . . 103 ALA HA . 17001 1 131 . 1 1 24 24 ALA HB1 H 1 1.392 0.001 . . . . . . 103 ALA QB . 17001 1 132 . 1 1 24 24 ALA HB2 H 1 1.392 0.001 . . . . . . 103 ALA QB . 17001 1 133 . 1 1 24 24 ALA HB3 H 1 1.392 0.001 . . . . . . 103 ALA QB . 17001 1 134 . 1 1 25 25 ALA H H 1 7.555 0.003 . 1 . . . . 104 ALA H . 17001 1 135 . 1 1 25 25 ALA HA H 1 4.575 0.003 . 1 . . . . 104 ALA HA . 17001 1 136 . 1 1 25 25 ALA HB1 H 1 1.389 0.003 . . . . . . 104 ALA QB . 17001 1 137 . 1 1 25 25 ALA HB2 H 1 1.389 0.003 . . . . . . 104 ALA QB . 17001 1 138 . 1 1 25 25 ALA HB3 H 1 1.389 0.003 . . . . . . 104 ALA QB . 17001 1 139 . 1 1 26 26 ALA H H 1 7.426 0.004 . 1 . . . . 105 ALA H . 17001 1 140 . 1 1 26 26 ALA HA H 1 4.098 0.005 . 1 . . . . 105 ALA HA . 17001 1 141 . 1 1 26 26 ALA HB1 H 1 1.245 0.005 . . . . . . 105 ALA QB . 17001 1 142 . 1 1 26 26 ALA HB2 H 1 1.245 0.005 . . . . . . 105 ALA QB . 17001 1 143 . 1 1 26 26 ALA HB3 H 1 1.245 0.005 . . . . . . 105 ALA QB . 17001 1 144 . 1 1 27 27 ALA H H 1 8.300 0.005 . 1 . . . . 106 ALA H . 17001 1 145 . 1 1 27 27 ALA HA H 1 4.172 0.003 . 1 . . . . 106 ALA HA . 17001 1 146 . 1 1 27 27 ALA HB1 H 1 1.338 0.006 . . . . . . 106 ALA QB . 17001 1 147 . 1 1 27 27 ALA HB2 H 1 1.338 0.006 . . . . . . 106 ALA QB . 17001 1 148 . 1 1 27 27 ALA HB3 H 1 1.338 0.006 . . . . . . 106 ALA QB . 17001 1 149 . 1 1 28 28 CYS H H 1 8.683 0.003 . 1 . . . . 107 CYS H . 17001 1 150 . 1 1 28 28 CYS HA H 1 4.914 0.008 . 1 . . . . 107 CYS HA . 17001 1 151 . 1 1 28 28 CYS HB2 H 1 2.311 0.004 . 2 . . . . 107 CYS HB2 . 17001 1 152 . 1 1 28 28 CYS HB3 H 1 3.603 0.007 . 2 . . . . 107 CYS HB3 . 17001 1 153 . 1 1 29 29 CYS H H 1 9.492 0.004 . 1 . . . . 108 CYS H . 17001 1 154 . 1 1 29 29 CYS HA H 1 4.162 0.003 . 1 . . . . 108 CYS HA . 17001 1 155 . 1 1 29 29 CYS HB2 H 1 2.575 0.006 . 2 . . . . 108 CYS HB2 . 17001 1 156 . 1 1 29 29 CYS HB3 H 1 3.110 0.004 . 2 . . . . 108 CYS HB3 . 17001 1 157 . 1 1 30 30 ASP H H 1 8.327 0.005 . 1 . . . . 109 ASP H . 17001 1 158 . 1 1 30 30 ASP HA H 1 4.279 0.002 . 1 . . . . 109 ASP HA . 17001 1 159 . 1 1 31 31 PRO HA H 1 3.899 0.004 . 1 . . . . 110 PRO HA . 17001 1 160 . 1 1 31 31 PRO HB2 H 1 2.323 0.005 . 2 . . . . 110 PRO HB2 . 17001 1 161 . 1 1 31 31 PRO HB3 H 1 2.598 0.006 . 2 . . . . 110 PRO HB3 . 17001 1 162 . 1 1 32 32 CYS H H 1 9.053 0.005 . 1 . . . . 111 CYS H . 17001 1 163 . 1 1 32 32 CYS HA H 1 4.650 0.000 . 1 . . . . 111 CYS HA . 17001 1 164 . 1 1 32 32 CYS HB2 H 1 2.901 0.004 . 2 . . . . 111 CYS HB2 . 17001 1 165 . 1 1 32 32 CYS HB3 H 1 3.367 0.002 . 2 . . . . 111 CYS HB3 . 17001 1 166 . 1 1 33 33 ALA H H 1 8.424 0.002 . 1 . . . . 112 ALA H . 17001 1 167 . 1 1 33 33 ALA HA H 1 4.986 0.004 . 1 . . . . 112 ALA HA . 17001 1 168 . 1 1 33 33 ALA HB1 H 1 1.284 0.005 . . . . . . 112 ALA QB . 17001 1 169 . 1 1 33 33 ALA HB2 H 1 1.284 0.005 . . . . . . 112 ALA QB . 17001 1 170 . 1 1 33 33 ALA HB3 H 1 1.284 0.005 . . . . . . 112 ALA QB . 17001 1 171 . 1 1 34 34 SER H H 1 8.552 0.002 . 1 . . . . 113 SER H . 17001 1 172 . 1 1 34 34 SER HA H 1 4.618 0.009 . 1 . . . . 113 SER HA . 17001 1 173 . 1 1 34 34 SER HB2 H 1 3.659 0.005 . 2 . . . . 113 SER HB2 . 17001 1 174 . 1 1 34 34 SER HB3 H 1 3.709 0.003 . 2 . . . . 113 SER HB3 . 17001 1 175 . 1 1 35 35 CYS H H 1 9.007 0.007 . 1 . . . . 114 CYS H . 17001 1 176 . 1 1 35 35 CYS HA H 1 4.528 0.006 . 1 . . . . 114 CYS HA . 17001 1 177 . 1 1 35 35 CYS HB2 H 1 2.698 0.006 . 2 . . . . 114 CYS HB2 . 17001 1 178 . 1 1 35 35 CYS HB3 H 1 2.904 0.005 . 2 . . . . 114 CYS HB3 . 17001 1 179 . 1 1 36 36 TYR H H 1 8.674 0.003 . 1 . . . . 115 TYR H . 17001 1 180 . 1 1 36 36 TYR HA H 1 4.534 0.012 . 1 . . . . 115 TYR HA . 17001 1 181 . 1 1 36 36 TYR HB2 H 1 2.681 0.007 . 2 . . . . 115 TYR HB2 . 17001 1 182 . 1 1 36 36 TYR HB3 H 1 2.739 0.007 . 2 . . . . 115 TYR HB3 . 17001 1 183 . 1 1 36 36 TYR HD1 H 1 6.853 0.003 . 3 . . . . 115 TYR QD . 17001 1 184 . 1 1 36 36 TYR HD2 H 1 6.853 0.003 . 3 . . . . 115 TYR QD . 17001 1 185 . 1 1 36 36 TYR HE1 H 1 6.674 0.006 . 3 . . . . 115 TYR QE . 17001 1 186 . 1 1 36 36 TYR HE2 H 1 6.674 0.006 . 3 . . . . 115 TYR QE . 17001 1 187 . 1 1 37 37 CYS H H 1 8.201 0.003 . 1 . . . . 116 CYS H . 17001 1 188 . 1 1 37 37 CYS HA H 1 4.526 0.004 . 1 . . . . 116 CYS HA . 17001 1 189 . 1 1 37 37 CYS HB2 H 1 2.519 0.008 . 2 . . . . 116 CYS HB2 . 17001 1 190 . 1 1 37 37 CYS HB3 H 1 3.085 0.008 . 2 . . . . 116 CYS HB3 . 17001 1 191 . 1 1 38 38 ARG H H 1 8.056 0.002 . 1 . . . . 117 ARG H . 17001 1 192 . 1 1 38 38 ARG HA H 1 3.656 0.005 . 1 . . . . 117 ARG HA . 17001 1 193 . 1 1 38 38 ARG HB2 H 1 1.439 0.007 . 2 . . . . 117 ARG HB2 . 17001 1 194 . 1 1 38 38 ARG HB3 H 1 1.475 0.007 . 2 . . . . 117 ARG HB3 . 17001 1 195 . 1 1 38 38 ARG HD2 H 1 1.609 0.006 . 2 . . . . 117 ARG QD . 17001 1 196 . 1 1 38 38 ARG HD3 H 1 1.609 0.006 . 2 . . . . 117 ARG QD . 17001 1 197 . 1 1 38 38 ARG HE H 1 7.135 0.004 . 1 . . . . 117 ARG HE . 17001 1 198 . 1 1 38 38 ARG HG2 H 1 1.100 0.004 . 2 . . . . 117 ARG QG . 17001 1 199 . 1 1 38 38 ARG HG3 H 1 1.100 0.004 . 2 . . . . 117 ARG QG . 17001 1 200 . 1 1 39 39 PHE H H 1 7.831 0.003 . 1 . . . . 118 PHE H . 17001 1 201 . 1 1 39 39 PHE HA H 1 4.717 0.004 . 1 . . . . 118 PHE HA . 17001 1 202 . 1 1 39 39 PHE HB2 H 1 2.707 0.004 . 2 . . . . 118 PHE HB2 . 17001 1 203 . 1 1 39 39 PHE HB3 H 1 3.133 0.005 . 2 . . . . 118 PHE HB3 . 17001 1 204 . 1 1 39 39 PHE HD1 H 1 7.168 0.007 . 3 . . . . 118 PHE QD . 17001 1 205 . 1 1 39 39 PHE HD2 H 1 7.168 0.007 . 3 . . . . 118 PHE QD . 17001 1 206 . 1 1 39 39 PHE HE1 H 1 7.663 0.003 . 3 . . . . 118 PHE QE . 17001 1 207 . 1 1 39 39 PHE HE2 H 1 7.663 0.003 . 3 . . . . 118 PHE QE . 17001 1 208 . 1 1 40 40 PHE H H 1 8.492 0.003 . 1 . . . . 119 PHE H . 17001 1 209 . 1 1 40 40 PHE HA H 1 4.309 0.006 . 1 . . . . 119 PHE HA . 17001 1 210 . 1 1 40 40 PHE HB2 H 1 3.039 0.009 . 2 . . . . 119 PHE HB2 . 17001 1 211 . 1 1 40 40 PHE HB3 H 1 3.097 0.009 . 2 . . . . 119 PHE HB3 . 17001 1 212 . 1 1 40 40 PHE HD1 H 1 7.186 0.005 . 3 . . . . 119 PHE QD . 17001 1 213 . 1 1 40 40 PHE HD2 H 1 7.186 0.005 . 3 . . . . 119 PHE QD . 17001 1 214 . 1 1 40 40 PHE HE1 H 1 7.601 0.000 . 3 . . . . 119 PHE QE . 17001 1 215 . 1 1 40 40 PHE HE2 H 1 7.601 0.000 . 3 . . . . 119 PHE QE . 17001 1 216 . 1 1 41 41 ARG H H 1 8.559 0.006 . 1 . . . . 120 ARG H . 17001 1 217 . 1 1 41 41 ARG HA H 1 3.913 0.006 . 1 . . . . 120 ARG HA . 17001 1 218 . 1 1 41 41 ARG HB2 H 1 1.522 0.004 . 2 . . . . 120 ARG HB2 . 17001 1 219 . 1 1 41 41 ARG HB3 H 1 1.837 0.005 . 2 . . . . 120 ARG HB3 . 17001 1 220 . 1 1 41 41 ARG HD2 H 1 2.915 0.005 . 2 . . . . 120 ARG QD . 17001 1 221 . 1 1 41 41 ARG HD3 H 1 2.915 0.005 . 2 . . . . 120 ARG QD . 17001 1 222 . 1 1 41 41 ARG HE H 1 7.014 0.003 . 1 . . . . 120 ARG HE . 17001 1 223 . 1 1 41 41 ARG HG2 H 1 0.860 0.005 . 2 . . . . 120 ARG HG2 . 17001 1 224 . 1 1 41 41 ARG HG3 H 1 1.092 0.005 . 2 . . . . 120 ARG HG3 . 17001 1 225 . 1 1 42 42 SER H H 1 7.689 0.005 . 1 . . . . 121 SER H . 17001 1 226 . 1 1 42 42 SER HA H 1 4.516 0.004 . 1 . . . . 121 SER HA . 17001 1 227 . 1 1 42 42 SER HB2 H 1 3.667 0.005 . 2 . . . . 121 SER HB2 . 17001 1 228 . 1 1 42 42 SER HB3 H 1 3.791 0.003 . 2 . . . . 121 SER HB3 . 17001 1 229 . 1 1 43 43 ALA H H 1 8.375 0.005 . 1 . . . . 122 ALA H . 17001 1 230 . 1 1 43 43 ALA HA H 1 4.175 0.003 . 1 . . . . 122 ALA HA . 17001 1 231 . 1 1 43 43 ALA HB1 H 1 1.483 0.001 . . . . . . 122 ALA QB . 17001 1 232 . 1 1 43 43 ALA HB2 H 1 1.483 0.001 . . . . . . 122 ALA QB . 17001 1 233 . 1 1 43 43 ALA HB3 H 1 1.483 0.001 . . . . . . 122 ALA QB . 17001 1 234 . 1 1 44 44 CYS H H 1 8.312 0.002 . 1 . . . . 123 CYS H . 17001 1 235 . 1 1 44 44 CYS HA H 1 5.550 0.002 . 1 . . . . 123 CYS HA . 17001 1 236 . 1 1 44 44 CYS HB2 H 1 2.508 0.008 . 2 . . . . 123 CYS HB2 . 17001 1 237 . 1 1 44 44 CYS HB3 H 1 3.625 0.004 . 2 . . . . 123 CYS HB3 . 17001 1 238 . 1 1 45 45 TYR H H 1 8.918 0.005 . 1 . . . . 124 TYR H . 17001 1 239 . 1 1 45 45 TYR HA H 1 5.153 0.002 . 1 . . . . 124 TYR HA . 17001 1 240 . 1 1 45 45 TYR HB2 H 1 2.437 0.003 . 2 . . . . 124 TYR HB2 . 17001 1 241 . 1 1 45 45 TYR HB3 H 1 2.700 0.003 . 2 . . . . 124 TYR HB3 . 17001 1 242 . 1 1 45 45 TYR HD1 H 1 6.894 0.004 . 3 . . . . 124 TYR QD . 17001 1 243 . 1 1 45 45 TYR HD2 H 1 6.894 0.004 . 3 . . . . 124 TYR QD . 17001 1 244 . 1 1 45 45 TYR HE1 H 1 6.702 0.003 . 3 . . . . 124 TYR QE . 17001 1 245 . 1 1 45 45 TYR HE2 H 1 6.702 0.003 . 3 . . . . 124 TYR QE . 17001 1 246 . 1 1 46 46 CYS H H 1 8.130 0.003 . 1 . . . . 125 CYS H . 17001 1 247 . 1 1 46 46 CYS HA H 1 4.892 0.004 . 1 . . . . 125 CYS HA . 17001 1 248 . 1 1 46 46 CYS HB2 H 1 2.632 0.003 . 2 . . . . 125 CYS HB2 . 17001 1 249 . 1 1 46 46 CYS HB3 H 1 3.049 0.005 . 2 . . . . 125 CYS HB3 . 17001 1 250 . 1 1 47 47 ARG H H 1 9.295 0.003 . 1 . . . . 126 ARG H . 17001 1 251 . 1 1 47 47 ARG HA H 1 4.534 0.001 . 1 . . . . 126 ARG HA . 17001 1 252 . 1 1 47 47 ARG HB2 H 1 1.488 0.010 . 2 . . . . 126 ARG HB2 . 17001 1 253 . 1 1 47 47 ARG HB3 H 1 1.636 0.006 . 2 . . . . 126 ARG HB3 . 17001 1 254 . 1 1 47 47 ARG HD2 H 1 2.362 0.006 . 2 . . . . 126 ARG HD2 . 17001 1 255 . 1 1 47 47 ARG HD3 H 1 2.736 0.004 . 2 . . . . 126 ARG HD3 . 17001 1 256 . 1 1 47 47 ARG HE H 1 6.997 0.003 . 1 . . . . 126 ARG HE . 17001 1 257 . 1 1 47 47 ARG HG2 H 1 1.258 0.004 . 2 . . . . 126 ARG HG2 . 17001 1 258 . 1 1 47 47 ARG HG3 H 1 1.285 0.006 . 2 . . . . 126 ARG HG3 . 17001 1 259 . 1 1 48 48 VAL H H 1 9.001 0.004 . 1 . . . . 127 VAL H . 17001 1 260 . 1 1 48 48 VAL HA H 1 3.998 0.003 . 1 . . . . 127 VAL HA . 17001 1 261 . 1 1 48 48 VAL HB H 1 1.921 0.011 . 1 . . . . 127 VAL HB . 17001 1 262 . 1 1 48 48 VAL HG11 H 1 0.786 0.003 . . . . . . 127 VAL QQG . 17001 1 263 . 1 1 48 48 VAL HG12 H 1 0.786 0.003 . . . . . . 127 VAL QQG . 17001 1 264 . 1 1 48 48 VAL HG13 H 1 0.786 0.003 . . . . . . 127 VAL QQG . 17001 1 265 . 1 1 48 48 VAL HG21 H 1 0.786 0.003 . . . . . . 127 VAL QQG . 17001 1 266 . 1 1 48 48 VAL HG22 H 1 0.786 0.003 . . . . . . 127 VAL QQG . 17001 1 267 . 1 1 48 48 VAL HG23 H 1 0.786 0.003 . . . . . . 127 VAL QQG . 17001 1 268 . 1 1 49 49 LEU H H 1 8.361 0.006 . 1 . . . . 128 LEU H . 17001 1 269 . 1 1 49 49 LEU HA H 1 4.322 0.005 . 1 . . . . 128 LEU HA . 17001 1 270 . 1 1 49 49 LEU HB2 H 1 1.607 0.007 . 2 . . . . 128 LEU QB . 17001 1 271 . 1 1 49 49 LEU HB3 H 1 1.607 0.007 . 2 . . . . 128 LEU QB . 17001 1 272 . 1 1 49 49 LEU HD11 H 1 0.740 0.008 . . . . . . 128 LEU QD1 . 17001 1 273 . 1 1 49 49 LEU HD12 H 1 0.740 0.008 . . . . . . 128 LEU QD1 . 17001 1 274 . 1 1 49 49 LEU HD13 H 1 0.740 0.008 . . . . . . 128 LEU QD1 . 17001 1 275 . 1 1 49 49 LEU HD21 H 1 0.556 0.002 . . . . . . 128 LEU QD2 . 17001 1 276 . 1 1 49 49 LEU HD22 H 1 0.556 0.002 . . . . . . 128 LEU QD2 . 17001 1 277 . 1 1 49 49 LEU HD23 H 1 0.556 0.002 . . . . . . 128 LEU QD2 . 17001 1 278 . 1 1 49 49 LEU HG H 1 1.399 0.008 . 1 . . . . 128 LEU HG . 17001 1 279 . 1 1 50 50 SER H H 1 7.864 0.002 . 1 . . . . 129 SER H . 17001 1 280 . 1 1 50 50 SER HA H 1 4.458 0.004 . 1 . . . . 129 SER HA . 17001 1 281 . 1 1 50 50 SER HB2 H 1 3.707 0.002 . 2 . . . . 129 SER HB2 . 17001 1 282 . 1 1 50 50 SER HB3 H 1 3.780 0.004 . 2 . . . . 129 SER HB3 . 17001 1 283 . 1 1 51 51 LEU H H 1 8.354 0.006 . 1 . . . . 130 LEU H . 17001 1 284 . 1 1 51 51 LEU HA H 1 4.202 0.002 . 1 . . . . 130 LEU HA . 17001 1 285 . 1 1 51 51 LEU HB2 H 1 1.554 0.007 . 2 . . . . 130 LEU QB . 17001 1 286 . 1 1 51 51 LEU HB3 H 1 1.554 0.007 . 2 . . . . 130 LEU QB . 17001 1 287 . 1 1 51 51 LEU HD11 H 1 0.781 0.003 . . . . . . 130 LEU QQD . 17001 1 288 . 1 1 51 51 LEU HD12 H 1 0.781 0.003 . . . . . . 130 LEU QQD . 17001 1 289 . 1 1 51 51 LEU HD13 H 1 0.781 0.003 . . . . . . 130 LEU QQD . 17001 1 290 . 1 1 51 51 LEU HD21 H 1 0.781 0.003 . . . . . . 130 LEU QQD . 17001 1 291 . 1 1 51 51 LEU HD22 H 1 0.781 0.003 . . . . . . 130 LEU QQD . 17001 1 292 . 1 1 51 51 LEU HD23 H 1 0.781 0.003 . . . . . . 130 LEU QQD . 17001 1 293 . 1 1 51 51 LEU HG H 1 1.481 0.004 . 1 . . . . 130 LEU HG . 17001 1 294 . 1 1 52 52 ASN H H 1 8.253 0.003 . 1 . . . . 131 ASN H . 17001 1 295 . 1 1 52 52 ASN HA H 1 4.611 0.004 . 1 . . . . 131 ASN HA . 17001 1 296 . 1 1 52 52 ASN HB2 H 1 2.789 0.005 . 2 . . . . 131 ASN HB2 . 17001 1 297 . 1 1 52 52 ASN HB3 H 1 2.669 0.005 . 2 . . . . 131 ASN HB3 . 17001 1 298 . 1 1 52 52 ASN HD21 H 1 6.861 0.001 . 2 . . . . 131 ASN HD21 . 17001 1 299 . 1 1 52 52 ASN HD22 H 1 7.509 0.002 . 2 . . . . 131 ASN HD22 . 17001 1 300 . 1 1 53 53 CYS H H 1 7.908 0.003 . 1 . . . . 132 CYS H . 17001 1 301 . 1 1 53 53 CYS HA H 1 4.469 0.002 . 1 . . . . 132 CYS HA . 17001 1 302 . 1 1 53 53 CYS HB2 H 1 3.057 0.007 . 2 . . . . 132 CYS HB2 . 17001 1 303 . 1 1 53 53 CYS HB3 H 1 3.122 0.010 . 2 . . . . 132 CYS HB3 . 17001 1 stop_ save_