################################### # 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 31092 _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 1H-1H TOCSY' . . . 31092 1 2 '2D 1H-1H NOESY' . . . 31092 1 3 '2D 1H-13C HSQC' . . . 31092 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 1 1 ILE HA H 1 4.072 0.001 . 1 . . 125 . A 1 ILE HA . 31092 1 2 . 1 . 1 1 1 ILE HB H 1 1.996 0.0 . 1 . . 129 . A 1 ILE HB . 31092 1 3 . 1 . 1 1 1 ILE HG12 H 1 1.614 0.0 . 2 . . 127 . A 1 ILE HG12 . 31092 1 4 . 1 . 1 1 1 ILE HG13 H 1 1.308 0.0 . 2 . . 131 . A 1 ILE HG13 . 31092 1 5 . 1 . 1 1 1 ILE HG21 H 1 1.013 0.001 . 1 . . 126 . A 1 ILE HG21 . 31092 1 6 . 1 . 1 1 1 ILE HG22 H 1 1.013 0.001 . 1 . . 126 . A 1 ILE HG22 . 31092 1 7 . 1 . 1 1 1 ILE HG23 H 1 1.013 0.001 . 1 . . 126 . A 1 ILE HG23 . 31092 1 8 . 1 . 1 1 1 ILE CA C 13 60.560 . . 1 . . 150 . A 1 ILE CA . 31092 1 9 . 1 . 1 1 1 ILE CB C 13 39.177 . . 1 . . 130 . A 1 ILE CB . 31092 1 10 . 1 . 1 1 1 ILE CG1 C 13 27.411 0.0 . 1 . . 149 . A 1 ILE CG1 . 31092 1 11 . 1 . 1 1 1 ILE CG2 C 13 16.739 . . 1 . . 128 . A 1 ILE CG2 . 31092 1 12 . 1 . 1 2 2 ILE H H 1 8.047 0.001 . 1 . . 116 . A 2 ILE H . 31092 1 13 . 1 . 1 2 2 ILE HA H 1 4.210 0.001 . 1 . . 121 . A 2 ILE HA . 31092 1 14 . 1 . 1 2 2 ILE HB H 1 1.983 0.0 . 1 . . 120 . A 2 ILE HB . 31092 1 15 . 1 . 1 2 2 ILE HG12 H 1 1.277 0.0 . 2 . . 118 . A 2 ILE HG12 . 31092 1 16 . 1 . 1 2 2 ILE HG13 H 1 1.586 0.0 . 2 . . 119 . A 2 ILE HG13 . 31092 1 17 . 1 . 1 2 2 ILE HG21 H 1 1.014 0.002 . 1 . . 117 . A 2 ILE HG21 . 31092 1 18 . 1 . 1 2 2 ILE HG22 H 1 1.014 0.002 . 1 . . 117 . A 2 ILE HG22 . 31092 1 19 . 1 . 1 2 2 ILE HG23 H 1 1.014 0.002 . 1 . . 117 . A 2 ILE HG23 . 31092 1 20 . 1 . 1 2 2 ILE CA C 13 61.794 . . 1 . . 151 . A 2 ILE CA . 31092 1 21 . 1 . 1 2 2 ILE CB C 13 38.604 . . 1 . . 124 . A 2 ILE CB . 31092 1 22 . 1 . 1 2 2 ILE CG1 C 13 27.298 0.006 . 1 . . 123 . A 2 ILE CG1 . 31092 1 23 . 1 . 1 2 2 ILE CG2 C 13 17.830 . . 1 . . 122 . A 2 ILE CG2 . 31092 1 24 . 1 . 1 3 3 ASN H H 1 8.492 0.001 . 1 . . 43 . A 3 ASN H . 31092 1 25 . 1 . 1 3 3 ASN HA H 1 4.630 0.0 . 1 . . 44 . A 3 ASN HA . 31092 1 26 . 1 . 1 3 3 ASN HB2 H 1 2.835 0.0 . 2 . . 45 . A 3 ASN HB2 . 31092 1 27 . 1 . 1 3 3 ASN HB3 H 1 2.960 0.0 . 2 . . 46 . A 3 ASN HB3 . 31092 1 28 . 1 . 1 3 3 ASN HD21 H 1 6.868 0.001 . 1 . . 187 . A 3 ASN HD21 . 31092 1 29 . 1 . 1 3 3 ASN HD22 H 1 7.625 0.002 . 1 . . 188 . A 3 ASN HD22 . 31092 1 30 . 1 . 1 3 3 ASN CA C 13 54.915 . . 1 . . 152 . A 3 ASN CA . 31092 1 31 . 1 . 1 3 3 ASN CB C 13 38.812 0.004 . 1 . . 153 . A 3 ASN CB . 31092 1 32 . 1 . 1 4 4 VAL H H 1 8.126 0.0 . 1 . . 93 . A 4 VAL H . 31092 1 33 . 1 . 1 4 4 VAL HA H 1 3.957 0.001 . 1 . . 94 . A 4 VAL HA . 31092 1 34 . 1 . 1 4 4 VAL HB H 1 2.228 0.001 . 1 . . 97 . A 4 VAL HB . 31092 1 35 . 1 . 1 4 4 VAL HG11 H 1 0.996 0.001 . 2 . . 95 . A 4 VAL HG11 . 31092 1 36 . 1 . 1 4 4 VAL HG12 H 1 0.996 0.001 . 2 . . 95 . A 4 VAL HG12 . 31092 1 37 . 1 . 1 4 4 VAL HG13 H 1 0.996 0.001 . 2 . . 95 . A 4 VAL HG13 . 31092 1 38 . 1 . 1 4 4 VAL HG21 H 1 1.052 0.0 . 2 . . 96 . A 4 VAL HG21 . 31092 1 39 . 1 . 1 4 4 VAL HG22 H 1 1.052 0.0 . 2 . . 96 . A 4 VAL HG22 . 31092 1 40 . 1 . 1 4 4 VAL HG23 H 1 1.052 0.0 . 2 . . 96 . A 4 VAL HG23 . 31092 1 41 . 1 . 1 4 4 VAL CA C 13 63.514 . . 1 . . 154 . A 4 VAL CA . 31092 1 42 . 1 . 1 4 4 VAL CB C 13 31.958 . . 1 . . 107 . A 4 VAL CB . 31092 1 43 . 1 . 1 4 4 VAL CG1 C 13 21.249 . . 2 . . 99 . A 4 VAL CG1 . 31092 1 44 . 1 . 1 4 4 VAL CG2 C 13 21.627 . . 2 . . 98 . A 4 VAL CG2 . 31092 1 45 . 1 . 1 5 5 LEU H H 1 7.828 0.001 . 1 . . 80 . A 5 LEU H . 31092 1 46 . 1 . 1 5 5 LEU HA H 1 4.181 0.001 . 1 . . 81 . A 5 LEU HA . 31092 1 47 . 1 . 1 5 5 LEU HB2 H 1 1.699 0.0 . 2 . . 82 . A 5 LEU HB2 . 31092 1 48 . 1 . 1 5 5 LEU HB3 H 1 1.873 0.0 . 2 . . 83 . A 5 LEU HB3 . 31092 1 49 . 1 . 1 5 5 LEU HG H 1 1.569 0.0 . 1 . . 157 . A 5 LEU HG . 31092 1 50 . 1 . 1 5 5 LEU HD11 H 1 0.943 0.0 . 1 . . 245 . A 5 LEU HD11 . 31092 1 51 . 1 . 1 5 5 LEU HD12 H 1 0.943 0.0 . 1 . . 245 . A 5 LEU HD12 . 31092 1 52 . 1 . 1 5 5 LEU HD13 H 1 0.943 0.0 . 1 . . 245 . A 5 LEU HD13 . 31092 1 53 . 1 . 1 5 5 LEU HD21 H 1 0.943 0.0 . 1 . . 244 . A 5 LEU HD21 . 31092 1 54 . 1 . 1 5 5 LEU HD22 H 1 0.943 0.0 . 1 . . 244 . A 5 LEU HD22 . 31092 1 55 . 1 . 1 5 5 LEU HD23 H 1 0.943 0.0 . 1 . . 244 . A 5 LEU HD23 . 31092 1 56 . 1 . 1 5 5 LEU CA C 13 56.340 . . 1 . . 155 . A 5 LEU CA . 31092 1 57 . 1 . 1 5 5 LEU CB C 13 41.319 0.003 . 1 . . 156 . A 5 LEU CB . 31092 1 58 . 1 . 1 5 5 LEU CG C 13 27.080 . . 1 . . 158 . A 5 LEU CG . 31092 1 59 . 1 . 1 5 5 LEU CD1 C 13 25.113 . . 1 . . 246 . A 5 LEU CD1 . 31092 1 60 . 1 . 1 5 5 LEU CD2 C 13 25.113 . . 1 . . 247 . A 5 LEU CD2 . 31092 1 61 . 1 . 1 6 6 THR H H 1 7.976 0.0 . 1 . . 77 . A 6 THR H . 31092 1 62 . 1 . 1 6 6 THR HA H 1 4.050 0.002 . 1 . . 78 . A 6 THR HA . 31092 1 63 . 1 . 1 6 6 THR HB H 1 4.261 0.0 . 1 . . 75 . A 6 THR HB . 31092 1 64 . 1 . 1 6 6 THR HG21 H 1 1.282 0.002 . 1 . . 79 . A 6 THR HG21 . 31092 1 65 . 1 . 1 6 6 THR HG22 H 1 1.282 0.002 . 1 . . 79 . A 6 THR HG22 . 31092 1 66 . 1 . 1 6 6 THR HG23 H 1 1.282 0.002 . 1 . . 79 . A 6 THR HG23 . 31092 1 67 . 1 . 1 6 6 THR CA C 13 65.563 . . 1 . . 160 . A 6 THR CA . 31092 1 68 . 1 . 1 6 6 THR CB C 13 68.788 . . 1 . . 76 . A 6 THR CB . 31092 1 69 . 1 . 1 6 6 THR CG2 C 13 22.018 . . 1 . . 159 . A 6 THR CG2 . 31092 1 70 . 1 . 1 7 7 SER H H 1 8.004 0.001 . 1 . . 65 . A 7 SER H . 31092 1 71 . 1 . 1 7 7 SER HA H 1 4.422 0.001 . 1 . . 68 . A 7 SER HA . 31092 1 72 . 1 . 1 7 7 SER HB2 H 1 3.972 0.001 . 1 . . 66 . A 7 SER HB2 . 31092 1 73 . 1 . 1 7 7 SER HB3 H 1 3.972 0.0 . 1 . . 67 . A 7 SER HB3 . 31092 1 74 . 1 . 1 7 7 SER CA C 13 61.166 . . 1 . . 162 . A 7 SER CA . 31092 1 75 . 1 . 1 7 7 SER CB C 13 64.795 . . 1 . . 161 . A 7 SER CB . 31092 1 76 . 1 . 1 8 8 ILE H H 1 7.526 0.0 . 1 . . 55 . A 8 ILE H . 31092 1 77 . 1 . 1 8 8 ILE HA H 1 4.258 0.0 . 1 . . 56 . A 8 ILE HA . 31092 1 78 . 1 . 1 8 8 ILE HB H 1 2.050 0.0 . 1 . . 57 . A 8 ILE HB . 31092 1 79 . 1 . 1 8 8 ILE HG12 H 1 1.315 0.001 . 1 . . 59 . A 8 ILE HG12 . 31092 1 80 . 1 . 1 8 8 ILE HG13 H 1 1.315 0.001 . 1 . . 58 . A 8 ILE HG13 . 31092 1 81 . 1 . 1 8 8 ILE HG21 H 1 0.940 0.0 . 1 . . 60 . A 8 ILE HG21 . 31092 1 82 . 1 . 1 8 8 ILE HG22 H 1 0.940 0.0 . 1 . . 60 . A 8 ILE HG22 . 31092 1 83 . 1 . 1 8 8 ILE HG23 H 1 0.940 0.0 . 1 . . 60 . A 8 ILE HG23 . 31092 1 84 . 1 . 1 8 8 ILE CA C 13 62.628 . . 1 . . 64 . A 8 ILE CA . 31092 1 85 . 1 . 1 8 8 ILE CB C 13 39.183 . . 1 . . 63 . A 8 ILE CB . 31092 1 86 . 1 . 1 8 8 ILE CG1 C 13 27.215 . . 1 . . 62 . A 8 ILE CG1 . 31092 1 87 . 1 . 1 8 8 ILE CG2 C 13 17.740 . . 1 . . 61 . A 8 ILE CG2 . 31092 1 88 . 1 . 1 9 9 VAL H H 1 7.838 0.0 . 1 . . 100 . A 9 VAL H . 31092 1 89 . 1 . 1 9 9 VAL HA H 1 3.706 0.001 . 1 . . 106 . A 9 VAL HA . 31092 1 90 . 1 . 1 9 9 VAL HB H 1 2.232 0.001 . 1 . . 105 . A 9 VAL HB . 31092 1 91 . 1 . 1 9 9 VAL HG11 H 1 1.020 0.001 . 2 . . 101 . A 9 VAL HG11 . 31092 1 92 . 1 . 1 9 9 VAL HG12 H 1 1.020 0.001 . 2 . . 101 . A 9 VAL HG12 . 31092 1 93 . 1 . 1 9 9 VAL HG13 H 1 1.020 0.001 . 2 . . 101 . A 9 VAL HG13 . 31092 1 94 . 1 . 1 9 9 VAL HG21 H 1 1.099 0.0 . 2 . . 102 . A 9 VAL HG21 . 31092 1 95 . 1 . 1 9 9 VAL HG22 H 1 1.099 0.0 . 2 . . 102 . A 9 VAL HG22 . 31092 1 96 . 1 . 1 9 9 VAL HG23 H 1 1.099 0.0 . 2 . . 102 . A 9 VAL HG23 . 31092 1 97 . 1 . 1 9 9 VAL CA C 13 66.282 . . 1 . . 163 . A 9 VAL CA . 31092 1 98 . 1 . 1 9 9 VAL CB C 13 31.828 . . 1 . . 108 . A 9 VAL CB . 31092 1 99 . 1 . 1 9 9 VAL CG1 C 13 21.833 . . 2 . . 104 . A 9 VAL CG1 . 31092 1 100 . 1 . 1 9 9 VAL CG2 C 13 22.611 . . 2 . . 103 . A 9 VAL CG2 . 31092 1 101 . 1 . 1 10 10 THR H H 1 8.055 0.001 . 1 . . 69 . A 10 THR H . 31092 1 102 . 1 . 1 10 10 THR HA H 1 4.451 0.001 . 1 . . 73 . A 10 THR HA . 31092 1 103 . 1 . 1 10 10 THR HB H 1 4.089 0.001 . 1 . . 72 . A 10 THR HB . 31092 1 104 . 1 . 1 10 10 THR HG21 H 1 1.251 0.001 . 1 . . 70 . A 10 THR HG21 . 31092 1 105 . 1 . 1 10 10 THR HG22 H 1 1.251 0.001 . 1 . . 70 . A 10 THR HG22 . 31092 1 106 . 1 . 1 10 10 THR HG23 H 1 1.251 0.001 . 1 . . 70 . A 10 THR HG23 . 31092 1 107 . 1 . 1 10 10 THR CA C 13 66.028 . . 1 . . 165 . A 10 THR CA . 31092 1 108 . 1 . 1 10 10 THR CB C 13 68.905 . . 1 . . 74 . A 10 THR CB . 31092 1 109 . 1 . 1 10 10 THR CG2 C 13 21.800 . . 1 . . 71 . A 10 THR CG2 . 31092 1 110 . 1 . 1 11 11 PRO HA H 1 4.453 0.001 . 1 . . 10 . A 11 PRO HA . 31092 1 111 . 1 . 1 11 11 PRO HB2 H 1 1.799 0.002 . 2 . . 4 . A 11 PRO HB2 . 31092 1 112 . 1 . 1 11 11 PRO HB3 H 1 2.445 0.0 . 2 . . 6 . A 11 PRO HB3 . 31092 1 113 . 1 . 1 11 11 PRO HG2 H 1 2.042 0.001 . 2 . . 7 . A 11 PRO HG2 . 31092 1 114 . 1 . 1 11 11 PRO HG3 H 1 2.232 0.0 . 2 . . 9 . A 11 PRO HG3 . 31092 1 115 . 1 . 1 11 11 PRO HD2 H 1 3.499 0.001 . 2 . . 1 . A 11 PRO HD2 . 31092 1 116 . 1 . 1 11 11 PRO HD3 H 1 3.754 0.003 . 2 . . 3 . A 11 PRO HD3 . 31092 1 117 . 1 . 1 11 11 PRO CA C 13 66.887 . . 1 . . 164 . A 11 PRO CA . 31092 1 118 . 1 . 1 11 11 PRO CB C 13 31.251 . . 1 . . 5 . A 11 PRO CB . 31092 1 119 . 1 . 1 11 11 PRO CG C 13 28.033 . . 1 . . 8 . A 11 PRO CG . 31092 1 120 . 1 . 1 11 11 PRO CD C 13 49.945 0.011 . 1 . . 2 . A 11 PRO CD . 31092 1 121 . 1 . 1 12 12 ILE H H 1 7.209 0.005 . 1 . . 110 . A 12 ILE H . 31092 1 122 . 1 . 1 12 12 ILE HA H 1 3.673 0.001 . 1 . . 111 . A 12 ILE HA . 31092 1 123 . 1 . 1 12 12 ILE HB H 1 2.082 0.0 . 1 . . 112 . A 12 ILE HB . 31092 1 124 . 1 . 1 12 12 ILE HG12 H 1 1.303 0.0 . 1 . . 168 . A 12 ILE HG12 . 31092 1 125 . 1 . 1 12 12 ILE HG13 H 1 1.303 0.0 . 1 . . 167 . A 12 ILE HG13 . 31092 1 126 . 1 . 1 12 12 ILE HG21 H 1 0.895 0.007 . 1 . . 109 . A 12 ILE HG21 . 31092 1 127 . 1 . 1 12 12 ILE HG22 H 1 0.895 0.007 . 1 . . 109 . A 12 ILE HG22 . 31092 1 128 . 1 . 1 12 12 ILE HG23 H 1 0.895 0.007 . 1 . . 109 . A 12 ILE HG23 . 31092 1 129 . 1 . 1 12 12 ILE CA C 13 65.710 . . 1 . . 170 . A 12 ILE CA . 31092 1 130 . 1 . 1 12 12 ILE CB C 13 39.119 . . 1 . . 113 . A 12 ILE CB . 31092 1 131 . 1 . 1 12 12 ILE CG1 C 13 27.170 . . 1 . . 169 . A 12 ILE CG1 . 31092 1 132 . 1 . 1 12 12 ILE CG2 C 13 17.333 . . 1 . . 166 . A 12 ILE CG2 . 31092 1 133 . 1 . 1 13 13 LYS H H 1 8.646 0.001 . 1 . . 29 . A 13 LYS H . 31092 1 134 . 1 . 1 13 13 LYS HA H 1 3.882 0.001 . 1 . . 30 . A 13 LYS HA . 31092 1 135 . 1 . 1 13 13 LYS HB2 H 1 1.919 0.0 . 2 . . 37 . A 13 LYS HB2 . 31092 1 136 . 1 . 1 13 13 LYS HB3 H 1 2.001 0.0 . 2 . . 38 . A 13 LYS HB3 . 31092 1 137 . 1 . 1 13 13 LYS HG2 H 1 1.439 0.0 . 2 . . 31 . A 13 LYS HG2 . 31092 1 138 . 1 . 1 13 13 LYS HG3 H 1 1.642 0.0 . 2 . . 32 . A 13 LYS HG3 . 31092 1 139 . 1 . 1 13 13 LYS HD2 H 1 1.750 0.0 . 2 . . 34 . A 13 LYS HD2 . 31092 1 140 . 1 . 1 13 13 LYS HD3 H 1 1.863 0.001 . 2 . . 36 . A 13 LYS HD3 . 31092 1 141 . 1 . 1 13 13 LYS HE2 H 1 2.986 0.0 . 1 . . 41 . A 13 LYS HE2 . 31092 1 142 . 1 . 1 13 13 LYS HE3 H 1 2.986 0.0 . 1 . . 40 . A 13 LYS HE3 . 31092 1 143 . 1 . 1 13 13 LYS CA C 13 60.263 . . 1 . . 171 . A 13 LYS CA . 31092 1 144 . 1 . 1 13 13 LYS CB C 13 32.177 0.018 . 1 . . 39 . A 13 LYS CB . 31092 1 145 . 1 . 1 13 13 LYS CG C 13 25.663 . . 1 . . 33 . A 13 LYS CG . 31092 1 146 . 1 . 1 13 13 LYS CD C 13 27.041 0.009 . 1 . . 35 . A 13 LYS CD . 31092 1 147 . 1 . 1 13 13 LYS CE C 13 42.115 . . 1 . . 42 . A 13 LYS CE . 31092 1 148 . 1 . 1 14 14 ASN H H 1 8.470 0.0 . 1 . . 47 . A 14 ASN H . 31092 1 149 . 1 . 1 14 14 ASN HA H 1 4.475 0.0 . 1 . . 48 . A 14 ASN HA . 31092 1 150 . 1 . 1 14 14 ASN HB2 H 1 2.829 0.002 . 2 . . 49 . A 14 ASN HB2 . 31092 1 151 . 1 . 1 14 14 ASN HB3 H 1 2.999 0.002 . 2 . . 50 . A 14 ASN HB3 . 31092 1 152 . 1 . 1 14 14 ASN HD21 H 1 7.576 0.0 . 1 . . 185 . A 14 ASN HD21 . 31092 1 153 . 1 . 1 14 14 ASN HD22 H 1 6.819 0.0 . 1 . . 186 . A 14 ASN HD22 . 31092 1 154 . 1 . 1 14 14 ASN CA C 13 55.760 . . 1 . . 172 . A 14 ASN CA . 31092 1 155 . 1 . 1 14 14 ASN CB C 13 38.210 0.003 . 1 . . 173 . A 14 ASN CB . 31092 1 156 . 1 . 1 15 15 GLN H H 1 7.913 0.001 . 1 . . 84 . A 15 GLN H . 31092 1 157 . 1 . 1 15 15 GLN HA H 1 4.199 0.001 . 1 . . 85 . A 15 GLN HA . 31092 1 158 . 1 . 1 15 15 GLN HB2 H 1 2.200 0.001 . 2 . . 135 . A 15 GLN HB2 . 31092 1 159 . 1 . 1 15 15 GLN HB3 H 1 2.275 0.0 . 2 . . 136 . A 15 GLN HB3 . 31092 1 160 . 1 . 1 15 15 GLN HG2 H 1 2.723 0.001 . 2 . . 132 . A 15 GLN HG2 . 31092 1 161 . 1 . 1 15 15 GLN HG3 H 1 2.215 0.0 . 2 . . 134 . A 15 GLN HG3 . 31092 1 162 . 1 . 1 15 15 GLN CA C 13 57.657 . . 1 . . 174 . A 15 GLN CA . 31092 1 163 . 1 . 1 15 15 GLN CB C 13 27.947 . . 1 . . 137 . A 15 GLN CB . 31092 1 164 . 1 . 1 15 15 GLN CG C 13 32.929 0.012 . 1 . . 133 . A 15 GLN CG . 31092 1 165 . 1 . 1 16 16 LEU H H 1 8.410 0.001 . 1 . . 86 . A 16 LEU H . 31092 1 166 . 1 . 1 16 16 LEU HA H 1 4.160 0.001 . 1 . . 87 . A 16 LEU HA . 31092 1 167 . 1 . 1 16 16 LEU HB2 H 1 1.757 0.0 . 2 . . 88 . A 16 LEU HB2 . 31092 1 168 . 1 . 1 16 16 LEU HB3 H 1 1.861 0.0 . 2 . . 89 . A 16 LEU HB3 . 31092 1 169 . 1 . 1 16 16 LEU HD11 H 1 0.921 0.0 . 1 . . 91 . A 16 LEU HD11 . 31092 1 170 . 1 . 1 16 16 LEU HD12 H 1 0.921 0.0 . 1 . . 91 . A 16 LEU HD12 . 31092 1 171 . 1 . 1 16 16 LEU HD13 H 1 0.921 0.0 . 1 . . 91 . A 16 LEU HD13 . 31092 1 172 . 1 . 1 16 16 LEU HD21 H 1 0.921 0.0 . 1 . . 90 . A 16 LEU HD21 . 31092 1 173 . 1 . 1 16 16 LEU HD22 H 1 0.921 0.0 . 1 . . 90 . A 16 LEU HD22 . 31092 1 174 . 1 . 1 16 16 LEU HD23 H 1 0.921 0.0 . 1 . . 90 . A 16 LEU HD23 . 31092 1 175 . 1 . 1 16 16 LEU CA C 13 56.287 . . 1 . . 175 . A 16 LEU CA . 31092 1 176 . 1 . 1 16 16 LEU CB C 13 41.550 0.001 . 1 . . 92 . A 16 LEU CB . 31092 1 177 . 1 . 1 16 16 LEU CD1 C 13 25.309 . . 1 . . 176 . A 16 LEU CD1 . 31092 1 178 . 1 . 1 16 16 LEU CD2 C 13 25.309 . . 1 . . 177 . A 16 LEU CD2 . 31092 1 179 . 1 . 1 17 17 ASP H H 1 8.302 0.0 . 1 . . 51 . A 17 ASP H . 31092 1 180 . 1 . 1 17 17 ASP HA H 1 4.497 0.0 . 1 . . 52 . A 17 ASP HA . 31092 1 181 . 1 . 1 17 17 ASP HB2 H 1 2.853 0.0 . 2 . . 53 . A 17 ASP HB2 . 31092 1 182 . 1 . 1 17 17 ASP HB3 H 1 2.949 0.0 . 2 . . 54 . A 17 ASP HB3 . 31092 1 183 . 1 . 1 17 17 ASP CA C 13 55.850 . . 1 . . 178 . A 17 ASP CA . 31092 1 184 . 1 . 1 17 17 ASP CB C 13 39.045 0.004 . 1 . . 179 . A 17 ASP CB . 31092 1 185 . 1 . 1 18 18 LYS H H 1 7.654 0.0 . 1 . . 114 . A 18 LYS H . 31092 1 186 . 1 . 1 18 18 LYS HA H 1 4.049 0.0 . 1 . . 115 . A 18 LYS HA . 31092 1 187 . 1 . 1 18 18 LYS HB2 H 1 1.815 0.001 . 1 . . 145 . A 18 LYS HB2 . 31092 1 188 . 1 . 1 18 18 LYS HB3 H 1 1.815 0.001 . 1 . . 144 . A 18 LYS HB3 . 31092 1 189 . 1 . 1 18 18 LYS HG2 H 1 1.250 0.0 . 2 . . 138 . A 18 LYS HG2 . 31092 1 190 . 1 . 1 18 18 LYS HG3 H 1 1.445 0.0 . 2 . . 139 . A 18 LYS HG3 . 31092 1 191 . 1 . 1 18 18 LYS HD2 H 1 1.651 0.0 . 1 . . 141 . A 18 LYS HD2 . 31092 1 192 . 1 . 1 18 18 LYS HD3 H 1 1.651 0.0 . 1 . . 142 . A 18 LYS HD3 . 31092 1 193 . 1 . 1 18 18 LYS HE2 H 1 2.926 0.0 . 1 . . 147 . A 18 LYS HE2 . 31092 1 194 . 1 . 1 18 18 LYS HE3 H 1 2.926 0.0 . 1 . . 148 . A 18 LYS HE3 . 31092 1 195 . 1 . 1 18 18 LYS CA C 13 58.402 . . 1 . . 181 . A 18 LYS CA . 31092 1 196 . 1 . 1 18 18 LYS CB C 13 32.494 . . 1 . . 146 . A 18 LYS CB . 31092 1 197 . 1 . 1 18 18 LYS CG C 13 24.931 . . 1 . . 140 . A 18 LYS CG . 31092 1 198 . 1 . 1 18 18 LYS CD C 13 29.427 . . 1 . . 143 . A 18 LYS CD . 31092 1 199 . 1 . 1 18 18 LYS CE C 13 42.293 . . 1 . . 180 . A 18 LYS CE . 31092 1 200 . 1 . 1 19 19 TYR H H 1 7.819 0.0 . 1 . . 15 . A 19 TYR H . 31092 1 201 . 1 . 1 19 19 TYR HA H 1 4.441 0.002 . 1 . . 16 . A 19 TYR HA . 31092 1 202 . 1 . 1 19 19 TYR HB2 H 1 3.002 0.0 . 2 . . 17 . A 19 TYR HB2 . 31092 1 203 . 1 . 1 19 19 TYR HB3 H 1 3.220 0.001 . 2 . . 18 . A 19 TYR HB3 . 31092 1 204 . 1 . 1 19 19 TYR HD1 H 1 7.191 0.003 . 1 . . 11 . A 19 TYR HD1 . 31092 1 205 . 1 . 1 19 19 TYR HD2 H 1 7.191 0.003 . 1 . . 11 . A 19 TYR HD2 . 31092 1 206 . 1 . 1 19 19 TYR HE1 H 1 6.836 0.0 . 1 . . 13 . A 19 TYR HE1 . 31092 1 207 . 1 . 1 19 19 TYR HE2 H 1 6.836 0.0 . 1 . . 13 . A 19 TYR HE2 . 31092 1 208 . 1 . 1 19 19 TYR CA C 13 59.487 . . 1 . . 20 . A 19 TYR CA . 31092 1 209 . 1 . 1 19 19 TYR CB C 13 39.092 0.004 . 1 . . 19 . A 19 TYR CB . 31092 1 210 . 1 . 1 19 19 TYR CD1 C 13 133.192 . . 1 . . 12 . A 19 TYR CD1 . 31092 1 211 . 1 . 1 19 19 TYR CD2 C 13 133.192 . . 1 . . 12 . A 19 TYR CD2 . 31092 1 212 . 1 . 1 19 19 TYR CE1 C 13 118.157 . . 1 . . 14 . A 19 TYR CE1 . 31092 1 213 . 1 . 1 19 19 TYR CE2 C 13 118.157 . . 1 . . 14 . A 19 TYR CE2 . 31092 1 214 . 1 . 1 20 20 GLN H H 1 8.047 0.001 . 1 . . 24 . A 20 GLN H . 31092 1 215 . 1 . 1 20 20 GLN HA H 1 4.181 0.001 . 1 . . 25 . A 20 GLN HA . 31092 1 216 . 1 . 1 20 20 GLN HB2 H 1 2.046 0.001 . 2 . . 26 . A 20 GLN HB2 . 31092 1 217 . 1 . 1 20 20 GLN HB3 H 1 2.143 0.0 . 2 . . 27 . A 20 GLN HB3 . 31092 1 218 . 1 . 1 20 20 GLN HG2 H 1 2.388 0.002 . 2 . . 21 . A 20 GLN HG2 . 31092 1 219 . 1 . 1 20 20 GLN HG3 H 1 2.497 0.002 . 2 . . 23 . A 20 GLN HG3 . 31092 1 220 . 1 . 1 20 20 GLN HE21 H 1 7.271 0.0 . 1 . . 189 . A 20 GLN HE21 . 31092 1 221 . 1 . 1 20 20 GLN HE22 H 1 6.755 0.001 . 1 . . 190 . A 20 GLN HE22 . 31092 1 222 . 1 . 1 20 20 GLN CA C 13 57.950 . . 1 . . 182 . A 20 GLN CA . 31092 1 223 . 1 . 1 20 20 GLN CB C 13 29.630 . . 1 . . 28 . A 20 GLN CB . 31092 1 224 . 1 . 1 20 20 GLN CG C 13 34.230 . . 1 . . 22 . A 20 GLN CG . 31092 1 225 . 1 . 1 21 21 NH2 HN1 H 1 6.963 0.0 . 1 . . 184 . A 21 NH2 HN1 . 31092 1 226 . 1 . 1 21 21 NH2 HN2 H 1 7.021 0.001 . 1 . . 183 . A 21 NH2 HN2 . 31092 1 stop_ save_