################################### # 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 30949 _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 TOCSY' . . . 30949 1 2 '2D NOESY' . . . 30949 1 3 '2D 1H-15N HSQC' . . . 30949 1 4 '2D 1H-13C HSQC aliphatic' . . . 30949 1 5 '2D ECOSY' . . . 30949 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 GLY H H 1 8.603 0.002 . 1 . . . . A 1 GLY H1 . 30949 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.127 0.001 . 2 . . . . A 1 GLY HA2 . 30949 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.436 0.002 . 2 . . . . A 1 GLY HA3 . 30949 1 4 . 1 . 1 1 1 GLY CA C 13 45.229 0.014 . 1 . . . . A 1 GLY CA . 30949 1 5 . 1 . 1 1 1 GLY N N 15 102.407 0.000 . 1 . . . . A 1 GLY N . 30949 1 6 . 1 . 1 2 2 ILE H H 1 8.089 0.003 . 1 . . . . A 2 ILE H . 30949 1 7 . 1 . 1 2 2 ILE HA H 1 4.819 0.011 . 1 . . . . A 2 ILE HA . 30949 1 8 . 1 . 1 2 2 ILE HB H 1 2.193 0.007 . 1 . . . . A 2 ILE HB . 30949 1 9 . 1 . 1 2 2 ILE HG12 H 1 1.591 0.000 . 2 . . . . A 2 ILE HG12 . 30949 1 10 . 1 . 1 2 2 ILE HG13 H 1 1.319 0.008 . 2 . . . . A 2 ILE HG13 . 30949 1 11 . 1 . 1 2 2 ILE HG21 H 1 1.034 0.007 . 1 . . . . A 2 ILE HG21 . 30949 1 12 . 1 . 1 2 2 ILE HG22 H 1 1.034 0.007 . 1 . . . . A 2 ILE HG22 . 30949 1 13 . 1 . 1 2 2 ILE HG23 H 1 1.034 0.007 . 1 . . . . A 2 ILE HG23 . 30949 1 14 . 1 . 1 2 2 ILE HD11 H 1 0.907 0.006 . 1 . . . . A 2 ILE HD11 . 30949 1 15 . 1 . 1 2 2 ILE HD12 H 1 0.907 0.006 . 1 . . . . A 2 ILE HD12 . 30949 1 16 . 1 . 1 2 2 ILE HD13 H 1 0.907 0.006 . 1 . . . . A 2 ILE HD13 . 30949 1 17 . 1 . 1 2 2 ILE CA C 13 57.387 0.000 . 1 . . . . A 2 ILE CA . 30949 1 18 . 1 . 1 2 2 ILE CB C 13 39.298 0.000 . 1 . . . . A 2 ILE CB . 30949 1 19 . 1 . 1 2 2 ILE CG1 C 13 26.979 0.012 . 1 . . . . A 2 ILE CG1 . 30949 1 20 . 1 . 1 2 2 ILE CG2 C 13 16.560 0.000 . 1 . . . . A 2 ILE CG2 . 30949 1 21 . 1 . 1 2 2 ILE CD1 C 13 11.666 0.000 . 1 . . . . A 2 ILE CD1 . 30949 1 22 . 1 . 1 2 2 ILE N N 15 123.504 0.000 . 1 . . . . A 2 ILE N . 30949 1 23 . 1 . 1 3 3 PRO HA H 1 4.183 0.001 . 1 . . . . A 3 PRO HA . 30949 1 24 . 1 . 1 3 3 PRO HB2 H 1 2.052 0.003 . 2 . . . . A 3 PRO HB2 . 30949 1 25 . 1 . 1 3 3 PRO HB3 H 1 1.895 0.008 . 2 . . . . A 3 PRO HB3 . 30949 1 26 . 1 . 1 3 3 PRO HG2 H 1 2.169 0.009 . 2 . . . . A 3 PRO HG2 . 30949 1 27 . 1 . 1 3 3 PRO HG3 H 1 1.985 0.004 . 2 . . . . A 3 PRO HG3 . 30949 1 28 . 1 . 1 3 3 PRO HD2 H 1 4.077 0.008 . 2 . . . . A 3 PRO HD2 . 30949 1 29 . 1 . 1 3 3 PRO HD3 H 1 3.889 0.006 . 2 . . . . A 3 PRO HD3 . 30949 1 30 . 1 . 1 3 3 PRO CB C 13 32.019 0.000 . 1 . . . . A 3 PRO CB . 30949 1 31 . 1 . 1 3 3 PRO CG C 13 27.594 0.000 . 1 . . . . A 3 PRO CG . 30949 1 32 . 1 . 1 3 3 PRO CD C 13 51.627 0.007 . 1 . . . . A 3 PRO CD . 30949 1 33 . 1 . 1 4 4 CYS H H 1 8.542 0.002 . 1 . . . . A 4 CYS H . 30949 1 34 . 1 . 1 4 4 CYS HA H 1 4.587 0.004 . 1 . . . . A 4 CYS HA . 30949 1 35 . 1 . 1 4 4 CYS HB2 H 1 3.238 0.002 . 2 . . . . A 4 CYS HB2 . 30949 1 36 . 1 . 1 4 4 CYS HB3 H 1 3.096 0.007 . 2 . . . . A 4 CYS HB3 . 30949 1 37 . 1 . 1 4 4 CYS CA C 13 56.222 0.000 . 1 . . . . A 4 CYS CA . 30949 1 38 . 1 . 1 4 4 CYS CB C 13 46.083 0.024 . 1 . . . . A 4 CYS CB . 30949 1 39 . 1 . 1 4 4 CYS N N 15 118.485 0.000 . 1 . . . . A 4 CYS N . 30949 1 40 . 1 . 1 5 5 GLY H H 1 9.027 0.003 . 1 . . . . A 5 GLY H . 30949 1 41 . 1 . 1 5 5 GLY HA2 H 1 4.065 0.002 . 2 . . . . A 5 GLY HA2 . 30949 1 42 . 1 . 1 5 5 GLY HA3 H 1 3.684 0.004 . 2 . . . . A 5 GLY HA3 . 30949 1 43 . 1 . 1 5 5 GLY CA C 13 45.726 0.001 . 1 . . . . A 5 GLY CA . 30949 1 44 . 1 . 1 5 5 GLY N N 15 109.570 0.000 . 1 . . . . A 5 GLY N . 30949 1 45 . 1 . 1 6 6 GLU H H 1 7.915 0.003 . 1 . . . . A 6 GLU H . 30949 1 46 . 1 . 1 6 6 GLU HA H 1 4.468 0.003 . 1 . . . . A 6 GLU HA . 30949 1 47 . 1 . 1 6 6 GLU HB2 H 1 1.800 0.001 . 2 . . . . A 6 GLU HB2 . 30949 1 48 . 1 . 1 6 6 GLU HB3 H 1 1.640 0.000 . 2 . . . . A 6 GLU HB3 . 30949 1 49 . 1 . 1 6 6 GLU HG2 H 1 2.794 0.008 . 2 . . . . A 6 GLU HG2 . 30949 1 50 . 1 . 1 6 6 GLU HG3 H 1 2.411 0.000 . 2 . . . . A 6 GLU HG3 . 30949 1 51 . 1 . 1 6 6 GLU CA C 13 55.416 0.000 . 1 . . . . A 6 GLU CA . 30949 1 52 . 1 . 1 6 6 GLU CB C 13 34.158 0.000 . 1 . . . . A 6 GLU CB . 30949 1 53 . 1 . 1 6 6 GLU CG C 13 35.258 0.019 . 1 . . . . A 6 GLU CG . 30949 1 54 . 1 . 1 6 6 GLU N N 15 121.182 0.000 . 1 . . . . A 6 GLU N . 30949 1 55 . 1 . 1 7 7 SER H H 1 8.780 0.001 . 1 . . . . A 7 SER H . 30949 1 56 . 1 . 1 7 7 SER HA H 1 4.666 0.010 . 1 . . . . A 7 SER HA . 30949 1 57 . 1 . 1 7 7 SER HB2 H 1 4.011 0.006 . 2 . . . . A 7 SER HB2 . 30949 1 58 . 1 . 1 7 7 SER HB3 H 1 3.949 0.002 . 2 . . . . A 7 SER HB3 . 30949 1 59 . 1 . 1 7 7 SER CA C 13 57.529 0.000 . 1 . . . . A 7 SER CA . 30949 1 60 . 1 . 1 7 7 SER CB C 13 64.650 0.002 . 1 . . . . A 7 SER CB . 30949 1 61 . 1 . 1 7 7 SER N N 15 121.783 0.000 . 1 . . . . A 7 SER N . 30949 1 62 . 1 . 1 8 8 CYS H H 1 8.111 0.003 . 1 . . . . A 8 CYS H . 30949 1 63 . 1 . 1 8 8 CYS HA H 1 5.191 0.012 . 1 . . . . A 8 CYS HA . 30949 1 64 . 1 . 1 8 8 CYS HB2 H 1 3.330 0.009 . 2 . . . . A 8 CYS HB2 . 30949 1 65 . 1 . 1 8 8 CYS HB3 H 1 3.091 0.005 . 2 . . . . A 8 CYS HB3 . 30949 1 66 . 1 . 1 8 8 CYS CA C 13 55.228 0.000 . 1 . . . . A 8 CYS CA . 30949 1 67 . 1 . 1 8 8 CYS CB C 13 46.016 0.000 . 1 . . . . A 8 CYS CB . 30949 1 68 . 1 . 1 8 8 CYS N N 15 119.703 0.000 . 1 . . . . A 8 CYS N . 30949 1 69 . 1 . 1 9 9 VAL H H 1 8.001 0.005 . 1 . . . . A 9 VAL H . 30949 1 70 . 1 . 1 9 9 VAL HA H 1 3.425 0.007 . 1 . . . . A 9 VAL HA . 30949 1 71 . 1 . 1 9 9 VAL HB H 1 1.717 0.008 . 1 . . . . A 9 VAL HB . 30949 1 72 . 1 . 1 9 9 VAL HG11 H 1 0.993 0.006 . 2 . . . . A 9 VAL HG11 . 30949 1 73 . 1 . 1 9 9 VAL HG12 H 1 0.993 0.006 . 2 . . . . A 9 VAL HG12 . 30949 1 74 . 1 . 1 9 9 VAL HG13 H 1 0.993 0.006 . 2 . . . . A 9 VAL HG13 . 30949 1 75 . 1 . 1 9 9 VAL HG21 H 1 0.322 0.007 . 2 . . . . A 9 VAL HG21 . 30949 1 76 . 1 . 1 9 9 VAL HG22 H 1 0.322 0.007 . 2 . . . . A 9 VAL HG22 . 30949 1 77 . 1 . 1 9 9 VAL HG23 H 1 0.322 0.007 . 2 . . . . A 9 VAL HG23 . 30949 1 78 . 1 . 1 9 9 VAL CA C 13 65.868 0.000 . 1 . . . . A 9 VAL CA . 30949 1 79 . 1 . 1 9 9 VAL CB C 13 31.846 0.000 . 1 . . . . A 9 VAL CB . 30949 1 80 . 1 . 1 9 9 VAL CG1 C 13 22.506 0.000 . 2 . . . . A 9 VAL CG1 . 30949 1 81 . 1 . 1 9 9 VAL CG2 C 13 20.669 0.000 . 2 . . . . A 9 VAL CG2 . 30949 1 82 . 1 . 1 9 9 VAL N N 15 121.653 0.000 . 1 . . . . A 9 VAL N . 30949 1 83 . 1 . 1 10 10 TYR H H 1 8.247 0.003 . 1 . . . . A 10 TYR H . 30949 1 84 . 1 . 1 10 10 TYR HA H 1 4.659 0.003 . 1 . . . . A 10 TYR HA . 30949 1 85 . 1 . 1 10 10 TYR HB2 H 1 3.295 0.008 . 2 . . . . A 10 TYR HB2 . 30949 1 86 . 1 . 1 10 10 TYR HB3 H 1 2.838 0.006 . 2 . . . . A 10 TYR HB3 . 30949 1 87 . 1 . 1 10 10 TYR HD1 H 1 7.159 0.001 . 3 . . . . A 10 TYR HD1 . 30949 1 88 . 1 . 1 10 10 TYR HD2 H 1 7.159 0.001 . 3 . . . . A 10 TYR HD2 . 30949 1 89 . 1 . 1 10 10 TYR HE1 H 1 6.844 0.000 . 3 . . . . A 10 TYR HE1 . 30949 1 90 . 1 . 1 10 10 TYR HE2 H 1 6.844 0.000 . 3 . . . . A 10 TYR HE2 . 30949 1 91 . 1 . 1 10 10 TYR CA C 13 58.319 0.000 . 1 . . . . A 10 TYR CA . 30949 1 92 . 1 . 1 10 10 TYR CB C 13 39.891 0.012 . 1 . . . . A 10 TYR CB . 30949 1 93 . 1 . 1 10 10 TYR N N 15 115.461 0.000 . 1 . . . . A 10 TYR N . 30949 1 94 . 1 . 1 11 11 ILE H H 1 7.475 0.004 . 1 . . . . A 11 ILE H . 30949 1 95 . 1 . 1 11 11 ILE HA H 1 4.681 0.008 . 1 . . . . A 11 ILE HA . 30949 1 96 . 1 . 1 11 11 ILE HB H 1 1.942 0.007 . 1 . . . . A 11 ILE HB . 30949 1 97 . 1 . 1 11 11 ILE HG12 H 1 1.505 0.009 . 2 . . . . A 11 ILE HG12 . 30949 1 98 . 1 . 1 11 11 ILE HG13 H 1 1.073 0.011 . 2 . . . . A 11 ILE HG13 . 30949 1 99 . 1 . 1 11 11 ILE HG21 H 1 1.016 0.007 . 1 . . . . A 11 ILE HG21 . 30949 1 100 . 1 . 1 11 11 ILE HG22 H 1 1.016 0.007 . 1 . . . . A 11 ILE HG22 . 30949 1 101 . 1 . 1 11 11 ILE HG23 H 1 1.016 0.007 . 1 . . . . A 11 ILE HG23 . 30949 1 102 . 1 . 1 11 11 ILE HD11 H 1 0.930 0.003 . 1 . . . . A 11 ILE HD11 . 30949 1 103 . 1 . 1 11 11 ILE HD12 H 1 0.930 0.003 . 1 . . . . A 11 ILE HD12 . 30949 1 104 . 1 . 1 11 11 ILE HD13 H 1 0.930 0.003 . 1 . . . . A 11 ILE HD13 . 30949 1 105 . 1 . 1 11 11 ILE CA C 13 58.295 0.000 . 1 . . . . A 11 ILE CA . 30949 1 106 . 1 . 1 11 11 ILE CB C 13 40.641 0.000 . 1 . . . . A 11 ILE CB . 30949 1 107 . 1 . 1 11 11 ILE CG1 C 13 25.897 0.033 . 1 . . . . A 11 ILE CG1 . 30949 1 108 . 1 . 1 11 11 ILE CG2 C 13 18.100 0.000 . 1 . . . . A 11 ILE CG2 . 30949 1 109 . 1 . 1 11 11 ILE CD1 C 13 13.515 0.000 . 1 . . . . A 11 ILE CD1 . 30949 1 110 . 1 . 1 11 11 ILE N N 15 117.459 0.000 . 1 . . . . A 11 ILE N . 30949 1 111 . 1 . 1 12 12 PRO HA H 1 4.453 0.011 . 1 . . . . A 12 PRO HA . 30949 1 112 . 1 . 1 12 12 PRO HB2 H 1 2.320 0.007 . 2 . . . . A 12 PRO HB2 . 30949 1 113 . 1 . 1 12 12 PRO HB3 H 1 2.320 0.007 . 2 . . . . A 12 PRO HB3 . 30949 1 114 . 1 . 1 12 12 PRO HG2 H 1 1.905 0.009 . 2 . . . . A 12 PRO HG2 . 30949 1 115 . 1 . 1 12 12 PRO HG3 H 1 1.905 0.009 . 2 . . . . A 12 PRO HG3 . 30949 1 116 . 1 . 1 12 12 PRO HD2 H 1 3.711 0.009 . 2 . . . . A 12 PRO HD2 . 30949 1 117 . 1 . 1 12 12 PRO HD3 H 1 3.556 0.009 . 2 . . . . A 12 PRO HD3 . 30949 1 118 . 1 . 1 12 12 PRO CA C 13 62.263 0.000 . 1 . . . . A 12 PRO CA . 30949 1 119 . 1 . 1 12 12 PRO CB C 13 31.923 0.000 . 1 . . . . A 12 PRO CB . 30949 1 120 . 1 . 1 12 12 PRO CG C 13 27.409 0.000 . 1 . . . . A 12 PRO CG . 30949 1 121 . 1 . 1 12 12 PRO CD C 13 50.725 0.004 . 1 . . . . A 12 PRO CD . 30949 1 122 . 1 . 1 13 13 CYS H H 1 8.105 0.002 . 1 . . . . A 13 CYS H . 30949 1 123 . 1 . 1 13 13 CYS HA H 1 3.905 0.001 . 1 . . . . A 13 CYS HA . 30949 1 124 . 1 . 1 13 13 CYS HB2 H 1 2.973 0.011 . 2 . . . . A 13 CYS HB2 . 30949 1 125 . 1 . 1 13 13 CYS HB3 H 1 2.720 0.009 . 2 . . . . A 13 CYS HB3 . 30949 1 126 . 1 . 1 13 13 CYS CA C 13 57.678 0.000 . 1 . . . . A 13 CYS CA . 30949 1 127 . 1 . 1 13 13 CYS CB C 13 40.069 0.020 . 1 . . . . A 13 CYS CB . 30949 1 128 . 1 . 1 13 13 CYS N N 15 118.425 0.000 . 1 . . . . A 13 CYS N . 30949 1 129 . 1 . 1 14 14 THR H H 1 8.871 0.003 . 1 . . . . A 14 THR H . 30949 1 130 . 1 . 1 14 14 THR HA H 1 4.156 0.004 . 1 . . . . A 14 THR HA . 30949 1 131 . 1 . 1 14 14 THR HB H 1 4.113 0.006 . 1 . . . . A 14 THR HB . 30949 1 132 . 1 . 1 14 14 THR HG21 H 1 1.247 0.006 . 1 . . . . A 14 THR HG21 . 30949 1 133 . 1 . 1 14 14 THR HG22 H 1 1.247 0.006 . 1 . . . . A 14 THR HG22 . 30949 1 134 . 1 . 1 14 14 THR HG23 H 1 1.247 0.006 . 1 . . . . A 14 THR HG23 . 30949 1 135 . 1 . 1 14 14 THR CA C 13 65.035 0.000 . 1 . . . . A 14 THR CA . 30949 1 136 . 1 . 1 14 14 THR CB C 13 70.163 0.000 . 1 . . . . A 14 THR CB . 30949 1 137 . 1 . 1 14 14 THR CG2 C 13 21.015 0.000 . 1 . . . . A 14 THR CG2 . 30949 1 138 . 1 . 1 14 14 THR N N 15 119.532 0.000 . 1 . . . . A 14 THR N . 30949 1 139 . 1 . 1 15 15 VAL H H 1 9.834 0.004 . 1 . . . . A 15 VAL H . 30949 1 140 . 1 . 1 15 15 VAL HA H 1 3.920 0.013 . 1 . . . . A 15 VAL HA . 30949 1 141 . 1 . 1 15 15 VAL HB H 1 2.047 0.012 . 1 . . . . A 15 VAL HB . 30949 1 142 . 1 . 1 15 15 VAL HG11 H 1 1.042 0.005 . 2 . . . . A 15 VAL HG11 . 30949 1 143 . 1 . 1 15 15 VAL HG12 H 1 1.042 0.005 . 2 . . . . A 15 VAL HG12 . 30949 1 144 . 1 . 1 15 15 VAL HG13 H 1 1.042 0.005 . 2 . . . . A 15 VAL HG13 . 30949 1 145 . 1 . 1 15 15 VAL HG21 H 1 0.932 0.006 . 2 . . . . A 15 VAL HG21 . 30949 1 146 . 1 . 1 15 15 VAL HG22 H 1 0.932 0.006 . 2 . . . . A 15 VAL HG22 . 30949 1 147 . 1 . 1 15 15 VAL HG23 H 1 0.932 0.006 . 2 . . . . A 15 VAL HG23 . 30949 1 148 . 1 . 1 15 15 VAL CA C 13 65.706 0.000 . 1 . . . . A 15 VAL CA . 30949 1 149 . 1 . 1 15 15 VAL CB C 13 32.145 0.000 . 1 . . . . A 15 VAL CB . 30949 1 150 . 1 . 1 15 15 VAL CG1 C 13 22.045 0.000 . 2 . . . . A 15 VAL CG1 . 30949 1 151 . 1 . 1 15 15 VAL CG2 C 13 21.183 0.000 . 2 . . . . A 15 VAL CG2 . 30949 1 152 . 1 . 1 16 16 THR H H 1 9.516 0.002 . 1 . . . . A 16 THR H . 30949 1 153 . 1 . 1 16 16 THR HA H 1 4.236 0.012 . 1 . . . . A 16 THR HA . 30949 1 154 . 1 . 1 16 16 THR HB H 1 4.854 0.012 . 1 . . . . A 16 THR HB . 30949 1 155 . 1 . 1 16 16 THR HG21 H 1 1.083 0.011 . 1 . . . . A 16 THR HG21 . 30949 1 156 . 1 . 1 16 16 THR HG22 H 1 1.083 0.011 . 1 . . . . A 16 THR HG22 . 30949 1 157 . 1 . 1 16 16 THR HG23 H 1 1.083 0.011 . 1 . . . . A 16 THR HG23 . 30949 1 158 . 1 . 1 16 16 THR CA C 13 63.548 0.000 . 1 . . . . A 16 THR CA . 30949 1 159 . 1 . 1 16 16 THR CB C 13 69.148 0.000 . 1 . . . . A 16 THR CB . 30949 1 160 . 1 . 1 16 16 THR CG2 C 13 22.090 0.000 . 1 . . . . A 16 THR CG2 . 30949 1 161 . 1 . 1 17 17 ALA H H 1 7.732 0.005 . 1 . . . . A 17 ALA H . 30949 1 162 . 1 . 1 17 17 ALA HA H 1 4.447 0.001 . 1 . . . . A 17 ALA HA . 30949 1 163 . 1 . 1 17 17 ALA HB1 H 1 1.458 0.006 . 1 . . . . A 17 ALA HB1 . 30949 1 164 . 1 . 1 17 17 ALA HB2 H 1 1.458 0.006 . 1 . . . . A 17 ALA HB2 . 30949 1 165 . 1 . 1 17 17 ALA HB3 H 1 1.458 0.006 . 1 . . . . A 17 ALA HB3 . 30949 1 166 . 1 . 1 17 17 ALA CA C 13 55.085 0.000 . 1 . . . . A 17 ALA CA . 30949 1 167 . 1 . 1 17 17 ALA CB C 13 18.035 0.000 . 1 . . . . A 17 ALA CB . 30949 1 168 . 1 . 1 17 17 ALA N N 15 127.971 0.000 . 1 . . . . A 17 ALA N . 30949 1 169 . 1 . 1 18 18 LEU H H 1 7.620 0.004 . 1 . . . . A 18 LEU H . 30949 1 170 . 1 . 1 18 18 LEU HA H 1 4.203 0.012 . 1 . . . . A 18 LEU HA . 30949 1 171 . 1 . 1 18 18 LEU HB2 H 1 1.777 0.008 . 2 . . . . A 18 LEU HB2 . 30949 1 172 . 1 . 1 18 18 LEU HB3 H 1 1.672 0.004 . 2 . . . . A 18 LEU HB3 . 30949 1 173 . 1 . 1 18 18 LEU HG H 1 1.751 0.000 . 1 . . . . A 18 LEU HG . 30949 1 174 . 1 . 1 18 18 LEU HD11 H 1 0.989 0.005 . 2 . . . . A 18 LEU HD11 . 30949 1 175 . 1 . 1 18 18 LEU HD12 H 1 0.989 0.005 . 2 . . . . A 18 LEU HD12 . 30949 1 176 . 1 . 1 18 18 LEU HD13 H 1 0.989 0.005 . 2 . . . . A 18 LEU HD13 . 30949 1 177 . 1 . 1 18 18 LEU HD21 H 1 0.937 0.013 . 2 . . . . A 18 LEU HD21 . 30949 1 178 . 1 . 1 18 18 LEU HD22 H 1 0.937 0.013 . 2 . . . . A 18 LEU HD22 . 30949 1 179 . 1 . 1 18 18 LEU HD23 H 1 0.937 0.013 . 2 . . . . A 18 LEU HD23 . 30949 1 180 . 1 . 1 18 18 LEU CA C 13 56.748 0.000 . 1 . . . . A 18 LEU CA . 30949 1 181 . 1 . 1 18 18 LEU CB C 13 41.364 0.003 . 1 . . . . A 18 LEU CB . 30949 1 182 . 1 . 1 18 18 LEU CG C 13 27.510 0.000 . 1 . . . . A 18 LEU CG . 30949 1 183 . 1 . 1 18 18 LEU CD1 C 13 24.825 0.000 . 2 . . . . A 18 LEU CD1 . 30949 1 184 . 1 . 1 18 18 LEU CD2 C 13 25.349 0.000 . 2 . . . . A 18 LEU CD2 . 30949 1 185 . 1 . 1 18 18 LEU N N 15 117.448 0.000 . 1 . . . . A 18 LEU N . 30949 1 186 . 1 . 1 19 19 LEU H H 1 7.181 0.005 . 1 . . . . A 19 LEU H . 30949 1 187 . 1 . 1 19 19 LEU HA H 1 4.423 0.005 . 1 . . . . A 19 LEU HA . 30949 1 188 . 1 . 1 19 19 LEU HB2 H 1 1.920 0.004 . 2 . . . . A 19 LEU HB2 . 30949 1 189 . 1 . 1 19 19 LEU HB3 H 1 1.778 0.002 . 2 . . . . A 19 LEU HB3 . 30949 1 190 . 1 . 1 19 19 LEU HG H 1 1.629 0.005 . 1 . . . . A 19 LEU HG . 30949 1 191 . 1 . 1 19 19 LEU HD11 H 1 0.938 0.002 . 2 . . . . A 19 LEU HD11 . 30949 1 192 . 1 . 1 19 19 LEU HD12 H 1 0.938 0.002 . 2 . . . . A 19 LEU HD12 . 30949 1 193 . 1 . 1 19 19 LEU HD13 H 1 0.938 0.002 . 2 . . . . A 19 LEU HD13 . 30949 1 194 . 1 . 1 19 19 LEU HD21 H 1 0.860 0.007 . 2 . . . . A 19 LEU HD21 . 30949 1 195 . 1 . 1 19 19 LEU HD22 H 1 0.860 0.007 . 2 . . . . A 19 LEU HD22 . 30949 1 196 . 1 . 1 19 19 LEU HD23 H 1 0.860 0.007 . 2 . . . . A 19 LEU HD23 . 30949 1 197 . 1 . 1 19 19 LEU CA C 13 54.287 0.000 . 1 . . . . A 19 LEU CA . 30949 1 198 . 1 . 1 19 19 LEU CB C 13 42.217 0.013 . 1 . . . . A 19 LEU CB . 30949 1 199 . 1 . 1 19 19 LEU CG C 13 27.140 0.000 . 1 . . . . A 19 LEU CG . 30949 1 200 . 1 . 1 19 19 LEU CD1 C 13 23.431 0.000 . 2 . . . . A 19 LEU CD1 . 30949 1 201 . 1 . 1 19 19 LEU CD2 C 13 22.637 0.000 . 2 . . . . A 19 LEU CD2 . 30949 1 202 . 1 . 1 19 19 LEU N N 15 117.165 0.000 . 1 . . . . A 19 LEU N . 30949 1 203 . 1 . 1 20 20 GLY H H 1 7.865 0.004 . 1 . . . . A 20 GLY H . 30949 1 204 . 1 . 1 20 20 GLY HA2 H 1 4.257 0.002 . 2 . . . . A 20 GLY HA2 . 30949 1 205 . 1 . 1 20 20 GLY HA3 H 1 3.822 0.004 . 2 . . . . A 20 GLY HA3 . 30949 1 206 . 1 . 1 20 20 GLY CA C 13 45.020 0.007 . 1 . . . . A 20 GLY CA . 30949 1 207 . 1 . 1 20 20 GLY N N 15 105.018 0.000 . 1 . . . . A 20 GLY N . 30949 1 208 . 1 . 1 21 21 CYS H H 1 7.532 0.002 . 1 . . . . A 21 CYS H . 30949 1 209 . 1 . 1 21 21 CYS HA H 1 4.982 0.005 . 1 . . . . A 21 CYS HA . 30949 1 210 . 1 . 1 21 21 CYS HB2 H 1 3.641 0.008 . 2 . . . . A 21 CYS HB2 . 30949 1 211 . 1 . 1 21 21 CYS HB3 H 1 2.401 0.011 . 2 . . . . A 21 CYS HB3 . 30949 1 212 . 1 . 1 21 21 CYS CA C 13 57.895 0.000 . 1 . . . . A 21 CYS CA . 30949 1 213 . 1 . 1 21 21 CYS CB C 13 48.976 0.004 . 1 . . . . A 21 CYS CB . 30949 1 214 . 1 . 1 21 21 CYS N N 15 117.554 0.000 . 1 . . . . A 21 CYS N . 30949 1 215 . 1 . 1 22 22 SER H H 1 9.257 0.002 . 1 . . . . A 22 SER H . 30949 1 216 . 1 . 1 22 22 SER HA H 1 4.678 0.012 . 1 . . . . A 22 SER HA . 30949 1 217 . 1 . 1 22 22 SER HB2 H 1 3.860 0.003 . 2 . . . . A 22 SER HB2 . 30949 1 218 . 1 . 1 22 22 SER HB3 H 1 3.860 0.003 . 2 . . . . A 22 SER HB3 . 30949 1 219 . 1 . 1 22 22 SER CA C 13 58.278 0.000 . 1 . . . . A 22 SER CA . 30949 1 220 . 1 . 1 22 22 SER CB C 13 65.728 0.000 . 1 . . . . A 22 SER CB . 30949 1 221 . 1 . 1 22 22 SER N N 15 114.737 0.000 . 1 . . . . A 22 SER N . 30949 1 222 . 1 . 1 23 23 CYS H H 1 8.656 0.001 . 1 . . . . A 23 CYS H . 30949 1 223 . 1 . 1 23 23 CYS HA H 1 4.598 0.009 . 1 . . . . A 23 CYS HA . 30949 1 224 . 1 . 1 23 23 CYS HB2 H 1 3.085 0.001 . 2 . . . . A 23 CYS HB2 . 30949 1 225 . 1 . 1 23 23 CYS HB3 H 1 3.085 0.001 . 2 . . . . A 23 CYS HB3 . 30949 1 226 . 1 . 1 23 23 CYS CA C 13 56.222 0.000 . 1 . . . . A 23 CYS CA . 30949 1 227 . 1 . 1 23 23 CYS CB C 13 46.026 0.000 . 1 . . . . A 23 CYS CB . 30949 1 228 . 1 . 1 23 23 CYS N N 15 123.810 0.000 . 1 . . . . A 23 CYS N . 30949 1 229 . 1 . 1 24 24 LYS H H 1 9.616 0.002 . 1 . . . . A 24 LYS H . 30949 1 230 . 1 . 1 24 24 LYS HA H 1 4.535 0.010 . 1 . . . . A 24 LYS HA . 30949 1 231 . 1 . 1 24 24 LYS HB2 H 1 1.884 0.001 . 2 . . . . A 24 LYS HB2 . 30949 1 232 . 1 . 1 24 24 LYS HB3 H 1 1.818 0.002 . 2 . . . . A 24 LYS HB3 . 30949 1 233 . 1 . 1 24 24 LYS HG2 H 1 1.396 0.007 . 2 . . . . A 24 LYS HG2 . 30949 1 234 . 1 . 1 24 24 LYS HG3 H 1 1.231 0.004 . 2 . . . . A 24 LYS HG3 . 30949 1 235 . 1 . 1 24 24 LYS HD2 H 1 1.524 0.006 . 2 . . . . A 24 LYS HD2 . 30949 1 236 . 1 . 1 24 24 LYS HD3 H 1 1.396 0.007 . 2 . . . . A 24 LYS HD3 . 30949 1 237 . 1 . 1 24 24 LYS HE2 H 1 2.793 0.003 . 2 . . . . A 24 LYS HE2 . 30949 1 238 . 1 . 1 24 24 LYS HE3 H 1 2.794 0.001 . 2 . . . . A 24 LYS HE3 . 30949 1 239 . 1 . 1 24 24 LYS CA C 13 56.290 0.000 . 1 . . . . A 24 LYS CA . 30949 1 240 . 1 . 1 24 24 LYS CB C 13 34.552 0.008 . 1 . . . . A 24 LYS CB . 30949 1 241 . 1 . 1 24 24 LYS CG C 13 24.797 0.028 . 1 . . . . A 24 LYS CG . 30949 1 242 . 1 . 1 24 24 LYS CD C 13 28.983 0.005 . 1 . . . . A 24 LYS CD . 30949 1 243 . 1 . 1 24 24 LYS CE C 13 41.788 0.000 . 1 . . . . A 24 LYS CE . 30949 1 244 . 1 . 1 24 24 LYS N N 15 133.625 0.000 . 1 . . . . A 24 LYS N . 30949 1 245 . 1 . 1 25 25 ASP H H 1 9.277 0.002 . 1 . . . . A 25 ASP H . 30949 1 246 . 1 . 1 25 25 ASP HA H 1 4.278 0.001 . 1 . . . . A 25 ASP HA . 30949 1 247 . 1 . 1 25 25 ASP HB2 H 1 2.973 0.007 . 2 . . . . A 25 ASP HB2 . 30949 1 248 . 1 . 1 25 25 ASP HB3 H 1 2.703 0.007 . 2 . . . . A 25 ASP HB3 . 30949 1 249 . 1 . 1 25 25 ASP CA C 13 54.999 0.000 . 1 . . . . A 25 ASP CA . 30949 1 250 . 1 . 1 25 25 ASP CB C 13 38.036 0.022 . 1 . . . . A 25 ASP CB . 30949 1 251 . 1 . 1 25 25 ASP N N 15 126.397 0.000 . 1 . . . . A 25 ASP N . 30949 1 252 . 1 . 1 26 26 LYS H H 1 8.229 0.002 . 1 . . . . A 26 LYS H . 30949 1 253 . 1 . 1 26 26 LYS HA H 1 3.503 0.005 . 1 . . . . A 26 LYS HA . 30949 1 254 . 1 . 1 26 26 LYS HB2 H 1 2.286 0.006 . 2 . . . . A 26 LYS HB2 . 30949 1 255 . 1 . 1 26 26 LYS HB3 H 1 1.927 0.000 . 2 . . . . A 26 LYS HB3 . 30949 1 256 . 1 . 1 26 26 LYS HG2 H 1 1.333 0.006 . 2 . . . . A 26 LYS HG2 . 30949 1 257 . 1 . 1 26 26 LYS HG3 H 1 1.323 0.009 . 2 . . . . A 26 LYS HG3 . 30949 1 258 . 1 . 1 26 26 LYS HD2 H 1 1.693 0.003 . 2 . . . . A 26 LYS HD2 . 30949 1 259 . 1 . 1 26 26 LYS HD3 H 1 1.604 0.005 . 2 . . . . A 26 LYS HD3 . 30949 1 260 . 1 . 1 26 26 LYS HE2 H 1 2.962 0.002 . 2 . . . . A 26 LYS HE2 . 30949 1 261 . 1 . 1 26 26 LYS HE3 H 1 2.962 0.002 . 2 . . . . A 26 LYS HE3 . 30949 1 262 . 1 . 1 26 26 LYS CA C 13 59.886 0.000 . 1 . . . . A 26 LYS CA . 30949 1 263 . 1 . 1 26 26 LYS CB C 13 29.687 0.009 . 1 . . . . A 26 LYS CB . 30949 1 264 . 1 . 1 26 26 LYS CG C 13 25.708 0.014 . 1 . . . . A 26 LYS CG . 30949 1 265 . 1 . 1 26 26 LYS CD C 13 29.402 0.008 . 1 . . . . A 26 LYS CD . 30949 1 266 . 1 . 1 26 26 LYS CE C 13 42.097 0.000 . 1 . . . . A 26 LYS CE . 30949 1 267 . 1 . 1 26 26 LYS N N 15 106.490 0.000 . 1 . . . . A 26 LYS N . 30949 1 268 . 1 . 1 27 27 VAL H H 1 8.037 0.004 . 1 . . . . A 27 VAL H . 30949 1 269 . 1 . 1 27 27 VAL HA H 1 4.178 0.001 . 1 . . . . A 27 VAL HA . 30949 1 270 . 1 . 1 27 27 VAL HB H 1 2.014 0.008 . 1 . . . . A 27 VAL HB . 30949 1 271 . 1 . 1 27 27 VAL HG11 H 1 0.938 0.000 . 2 . . . . A 27 VAL HG11 . 30949 1 272 . 1 . 1 27 27 VAL HG12 H 1 0.938 0.000 . 2 . . . . A 27 VAL HG12 . 30949 1 273 . 1 . 1 27 27 VAL HG13 H 1 0.938 0.000 . 2 . . . . A 27 VAL HG13 . 30949 1 274 . 1 . 1 27 27 VAL HG21 H 1 0.474 0.010 . 2 . . . . A 27 VAL HG21 . 30949 1 275 . 1 . 1 27 27 VAL HG22 H 1 0.474 0.010 . 2 . . . . A 27 VAL HG22 . 30949 1 276 . 1 . 1 27 27 VAL HG23 H 1 0.474 0.010 . 2 . . . . A 27 VAL HG23 . 30949 1 277 . 1 . 1 27 27 VAL CB C 13 35.590 0.000 . 1 . . . . A 27 VAL CB . 30949 1 278 . 1 . 1 27 27 VAL CG1 C 13 22.145 0.000 . 2 . . . . A 27 VAL CG1 . 30949 1 279 . 1 . 1 27 27 VAL CG2 C 13 21.587 0.000 . 2 . . . . A 27 VAL CG2 . 30949 1 280 . 1 . 1 27 27 VAL N N 15 125.470 0.000 . 1 . . . . A 27 VAL N . 30949 1 281 . 1 . 1 28 28 CYS H H 1 7.879 0.004 . 1 . . . . A 28 CYS H . 30949 1 282 . 1 . 1 28 28 CYS HA H 1 4.849 0.022 . 1 . . . . A 28 CYS HA . 30949 1 283 . 1 . 1 28 28 CYS HB2 H 1 3.129 0.006 . 2 . . . . A 28 CYS HB2 . 30949 1 284 . 1 . 1 28 28 CYS HB3 H 1 2.713 0.004 . 2 . . . . A 28 CYS HB3 . 30949 1 285 . 1 . 1 28 28 CYS CA C 13 56.709 0.000 . 1 . . . . A 28 CYS CA . 30949 1 286 . 1 . 1 28 28 CYS CB C 13 45.016 0.040 . 1 . . . . A 28 CYS CB . 30949 1 287 . 1 . 1 28 28 CYS N N 15 123.201 0.000 . 1 . . . . A 28 CYS N . 30949 1 288 . 1 . 1 29 29 TYR H H 1 9.443 0.004 . 1 . . . . A 29 TYR H . 30949 1 289 . 1 . 1 29 29 TYR HA H 1 5.234 0.006 . 1 . . . . A 29 TYR HA . 30949 1 290 . 1 . 1 29 29 TYR HB2 H 1 2.845 0.006 . 2 . . . . A 29 TYR HB2 . 30949 1 291 . 1 . 1 29 29 TYR HB3 H 1 2.758 0.009 . 2 . . . . A 29 TYR HB3 . 30949 1 292 . 1 . 1 29 29 TYR HD1 H 1 6.830 0.001 . 3 . . . . A 29 TYR HD1 . 30949 1 293 . 1 . 1 29 29 TYR HD2 H 1 6.830 0.001 . 3 . . . . A 29 TYR HD2 . 30949 1 294 . 1 . 1 29 29 TYR HE1 H 1 6.935 0.000 . 3 . . . . A 29 TYR HE1 . 30949 1 295 . 1 . 1 29 29 TYR HE2 H 1 6.935 0.000 . 3 . . . . A 29 TYR HE2 . 30949 1 296 . 1 . 1 29 29 TYR CA C 13 58.882 0.000 . 1 . . . . A 29 TYR CA . 30949 1 297 . 1 . 1 29 29 TYR CB C 13 45.527 0.010 . 1 . . . . A 29 TYR CB . 30949 1 298 . 1 . 1 29 29 TYR N N 15 125.533 0.000 . 1 . . . . A 29 TYR N . 30949 1 299 . 1 . 1 30 30 LYS H H 1 8.914 0.002 . 1 . . . . A 30 LYS H . 30949 1 300 . 1 . 1 30 30 LYS HA H 1 4.587 0.002 . 1 . . . . A 30 LYS HA . 30949 1 301 . 1 . 1 30 30 LYS HB2 H 1 1.935 0.006 . 2 . . . . A 30 LYS HB2 . 30949 1 302 . 1 . 1 30 30 LYS HB3 H 1 1.876 0.000 . 2 . . . . A 30 LYS HB3 . 30949 1 303 . 1 . 1 30 30 LYS HG2 H 1 1.355 0.005 . 2 . . . . A 30 LYS HG2 . 30949 1 304 . 1 . 1 30 30 LYS HG3 H 1 1.210 0.003 . 2 . . . . A 30 LYS HG3 . 30949 1 305 . 1 . 1 30 30 LYS HD2 H 1 1.741 0.004 . 2 . . . . A 30 LYS HD2 . 30949 1 306 . 1 . 1 30 30 LYS HD3 H 1 1.651 0.002 . 2 . . . . A 30 LYS HD3 . 30949 1 307 . 1 . 1 30 30 LYS HE2 H 1 3.012 0.003 . 2 . . . . A 30 LYS HE2 . 30949 1 308 . 1 . 1 30 30 LYS HE3 H 1 3.012 0.003 . 2 . . . . A 30 LYS HE3 . 30949 1 309 . 1 . 1 30 30 LYS CA C 13 57.027 0.000 . 1 . . . . A 30 LYS CA . 30949 1 310 . 1 . 1 30 30 LYS CB C 13 34.986 0.000 . 1 . . . . A 30 LYS CB . 30949 1 311 . 1 . 1 30 30 LYS CG C 13 24.895 0.000 . 1 . . . . A 30 LYS CG . 30949 1 312 . 1 . 1 30 30 LYS CD C 13 29.457 0.000 . 1 . . . . A 30 LYS CD . 30949 1 313 . 1 . 1 30 30 LYS CE C 13 42.193 0.000 . 1 . . . . A 30 LYS CE . 30949 1 314 . 1 . 1 30 30 LYS N N 15 121.321 0.000 . 1 . . . . A 30 LYS N . 30949 1 315 . 1 . 1 31 31 ASN H H 1 9.725 0.002 . 1 . . . . A 31 ASN H . 30949 1 316 . 1 . 1 31 31 ASN HA H 1 4.376 0.006 . 1 . . . . A 31 ASN HA . 30949 1 317 . 1 . 1 31 31 ASN HB2 H 1 3.090 0.002 . 2 . . . . A 31 ASN HB2 . 30949 1 318 . 1 . 1 31 31 ASN HB3 H 1 2.839 0.003 . 2 . . . . A 31 ASN HB3 . 30949 1 319 . 1 . 1 31 31 ASN HD21 H 1 7.703 0.005 . 2 . . . . A 31 ASN HD21 . 30949 1 320 . 1 . 1 31 31 ASN HD22 H 1 7.011 0.008 . 2 . . . . A 31 ASN HD22 . 30949 1 321 . 1 . 1 31 31 ASN CA C 13 54.400 0.000 . 1 . . . . A 31 ASN CA . 30949 1 322 . 1 . 1 31 31 ASN CB C 13 37.463 0.004 . 1 . . . . A 31 ASN CB . 30949 1 323 . 1 . 1 31 31 ASN N N 15 127.756 0.000 . 1 . . . . A 31 ASN N . 30949 1 324 . 1 . 1 31 31 ASN ND2 N 15 112.956 0.003 . 1 . . . . A 31 ASN ND2 . 30949 1 stop_ save_