################################### # 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 27611 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _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' . . . 27611 1 2 '2D 1H-1H NOESY' . . . 27611 1 stop_ loop_ _Systematic_chem_shift_offset.Type _Systematic_chem_shift_offset.Atom_type _Systematic_chem_shift_offset.Atom_isotope_number _Systematic_chem_shift_offset.Val _Systematic_chem_shift_offset.Val_err _Systematic_chem_shift_offset.Entry_ID _Systematic_chem_shift_offset.Assigned_chem_shift_list_ID 'spectrometer error' 'all 13C' 13 2.6 0.1 27611 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 $TOPSPIN . . 27611 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.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 2 2 PHE H H 1 8.446 0.01 . 1 . . . . . 2 PHE H . 27611 1 2 . 1 1 2 2 PHE HA H 1 4.807 0.01 . 1 . . . . . 2 PHE HA . 27611 1 3 . 1 1 2 2 PHE HB2 H 1 3.091 0.01 . 2 . . . . . 2 PHE HB2 . 27611 1 4 . 1 1 2 2 PHE HB3 H 1 3.091 0.01 . 2 . . . . . 2 PHE HB3 . 27611 1 5 . 1 1 2 2 PHE CB C 13 39.849 0.1 . 1 . . . . . 2 PHE CB . 27611 1 6 . 1 1 3 3 TRP H H 1 8.083 0.01 . 1 . . . . . 3 TRP H . 27611 1 7 . 1 1 3 3 TRP HA H 1 4.582 0.01 . 1 . . . . . 3 TRP HA . 27611 1 8 . 1 1 3 3 TRP HB2 H 1 3.208 0.01 . 2 . . . . . 3 TRP HB2 . 27611 1 9 . 1 1 3 3 TRP HB3 H 1 3.147 0.01 . 2 . . . . . 3 TRP HB3 . 27611 1 10 . 1 1 3 3 TRP HE1 H 1 10.053 0.01 . 1 . . . . . 3 TRP HE1 . 27611 1 11 . 1 1 3 3 TRP CB C 13 27.004 0.1 . 1 . . . . . 3 TRP CB . 27611 1 12 . 1 1 3 3 TRP CD1 C 13 124.700 0.1 . 1 . . . . . 3 TRP CD1 . 27611 1 13 . 1 1 4 4 SER H H 1 7.803 0.01 . 1 . . . . . 4 SER H . 27611 1 14 . 1 1 4 4 SER HA H 1 4.299 0.01 . 1 . . . . . 4 SER HA . 27611 1 15 . 1 1 4 4 SER HB2 H 1 3.724 0.01 . 2 . . . . . 4 SER HB2 . 27611 1 16 . 1 1 4 4 SER HB3 H 1 3.603 0.01 . 2 . . . . . 4 SER HB3 . 27611 1 17 . 1 1 4 4 SER CA C 13 52.832 0.1 . 1 . . . . . 4 SER CA . 27611 1 18 . 1 1 4 4 SER CB C 13 61.280 0.1 . 1 . . . . . 4 SER CB . 27611 1 19 . 1 1 5 5 SER H H 1 8.171 0.01 . 1 . . . . . 5 SER H . 27611 1 20 . 1 1 5 5 SER HA H 1 4.319 0.01 . 1 . . . . . 5 SER HA . 27611 1 21 . 1 1 5 5 SER HB2 H 1 3.810 0.01 . 2 . . . . . 5 SER HB2 . 27611 1 22 . 1 1 5 5 SER HB3 H 1 3.746 0.01 . 2 . . . . . 5 SER HB3 . 27611 1 23 . 1 1 5 5 SER CB C 13 61.108 0.1 . 1 . . . . . 5 SER CB . 27611 1 24 . 1 1 6 6 VAL H H 1 7.870 0.01 . 1 . . . . . 6 VAL H . 27611 1 25 . 1 1 6 6 VAL HA H 1 4.030 0.01 . 1 . . . . . 6 VAL HA . 27611 1 26 . 1 1 6 6 VAL HB H 1 1.926 0.01 . 1 . . . . . 6 VAL HB . 27611 1 27 . 1 1 6 6 VAL HG11 H 1 0.744 0.01 . 2 . . . . . 6 VAL QG1 . 27611 1 28 . 1 1 6 6 VAL HG12 H 1 0.744 0.01 . 2 . . . . . 6 VAL QG1 . 27611 1 29 . 1 1 6 6 VAL HG13 H 1 0.744 0.01 . 2 . . . . . 6 VAL QG1 . 27611 1 30 . 1 1 6 6 VAL HG21 H 1 0.755 0.01 . 2 . . . . . 6 VAL QG2 . 27611 1 31 . 1 1 6 6 VAL HG22 H 1 0.755 0.01 . 2 . . . . . 6 VAL QG2 . 27611 1 32 . 1 1 6 6 VAL HG23 H 1 0.755 0.01 . 2 . . . . . 6 VAL QG2 . 27611 1 33 . 1 1 6 6 VAL CA C 13 59.999 0.1 . 1 . . . . . 6 VAL CA . 27611 1 34 . 1 1 6 6 VAL CB C 13 29.856 0.1 . 1 . . . . . 6 VAL CB . 27611 1 35 . 1 1 6 6 VAL CG1 C 13 18.200 0.1 . 1 . . . . . 6 VAL CG1 . 27611 1 36 . 1 1 6 6 VAL CG2 C 13 17.599 0.1 . 1 . . . . . 6 VAL CG2 . 27611 1 37 . 1 1 7 7 TRP H H 1 8.042 0.01 . 1 . . . . . 7 TRP H . 27611 1 38 . 1 1 7 7 TRP HA H 1 4.652 0.01 . 1 . . . . . 7 TRP HA . 27611 1 39 . 1 1 7 7 TRP HB2 H 1 3.245 0.01 . 2 . . . . . 7 TRP HB2 . 27611 1 40 . 1 1 7 7 TRP HB3 H 1 3.137 0.01 . 2 . . . . . 7 TRP HB3 . 27611 1 41 . 1 1 7 7 TRP HD1 H 1 7.172 0.01 . 1 . . . . . 7 TRP HD1 . 27611 1 42 . 1 1 7 7 TRP HE1 H 1 10.075 0.01 . 1 . . . . . 7 TRP HE1 . 27611 1 43 . 1 1 7 7 TRP CB C 13 26.884 0.1 . 1 . . . . . 7 TRP CB . 27611 1 44 . 1 1 7 7 TRP CD1 C 13 124.637 0.1 . 1 . . . . . 7 TRP CD1 . 27611 1 45 . 1 1 8 8 ASP H H 1 8.264 0.01 . 1 . . . . . 8 ASP H . 27611 1 46 . 1 1 8 8 ASP HA H 1 4.674 0.01 . 1 . . . . . 8 ASP HA . 27611 1 47 . 1 1 8 8 ASP HB2 H 1 2.768 0.01 . 2 . . . . . 8 ASP HB2 . 27611 1 48 . 1 1 8 8 ASP HB3 H 1 2.648 0.01 . 2 . . . . . 8 ASP HB3 . 27611 1 49 . 1 1 8 8 ASP CB C 13 36.127 0.1 . 1 . . . . . 8 ASP CB . 27611 1 50 . 1 1 9 9 GLY H H 1 7.341 0.01 . 1 . . . . . 9 GLY H . 27611 1 51 . 1 1 9 9 GLY HA2 H 1 3.619 0.01 . 2 . . . . . 9 GLY HA2 . 27611 1 52 . 1 1 9 9 GLY HA3 H 1 3.619 0.01 . 2 . . . . . 9 GLY HA3 . 27611 1 53 . 1 1 9 9 GLY CA C 13 61.276 0.1 . 1 . . . . . 9 GLY CA . 27611 1 54 . 1 1 10 10 ALA H H 1 7.905 0.01 . 1 . . . . . 10 ALA H . 27611 1 55 . 1 1 10 10 ALA HA H 1 4.221 0.01 . 1 . . . . . 10 ALA HA . 27611 1 56 . 1 1 10 10 ALA HB1 H 1 1.343 0.01 . 1 . . . . . 10 ALA QB . 27611 1 57 . 1 1 10 10 ALA HB2 H 1 1.343 0.01 . 1 . . . . . 10 ALA QB . 27611 1 58 . 1 1 10 10 ALA HB3 H 1 1.343 0.01 . 1 . . . . . 10 ALA QB . 27611 1 59 . 1 1 10 10 ALA CB C 13 16.470 0.1 . 1 . . . . . 10 ALA CB . 27611 1 60 . 1 1 11 11 LYS H H 1 8.062 0.01 . 1 . . . . . 11 LYS H . 27611 1 61 . 1 1 11 11 LYS HA H 1 4.224 0.01 . 1 . . . . . 11 LYS HA . 27611 1 62 . 1 1 11 11 LYS HB2 H 1 1.758 0.01 . 2 . . . . . 11 LYS HB2 . 27611 1 63 . 1 1 11 11 LYS HB3 H 1 1.684 0.01 . 2 . . . . . 11 LYS HB3 . 27611 1 64 . 1 1 11 11 LYS HG2 H 1 1.356 0.01 . 2 . . . . . 11 LYS HG2 . 27611 1 65 . 1 1 11 11 LYS HG3 H 1 1.356 0.01 . 2 . . . . . 11 LYS HG3 . 27611 1 66 . 1 1 11 11 LYS HD2 H 1 1.594 0.01 . 2 . . . . . 11 LYS HD2 . 27611 1 67 . 1 1 11 11 LYS HD3 H 1 1.594 0.01 . 2 . . . . . 11 LYS HD3 . 27611 1 68 . 1 1 11 11 LYS HE2 H 1 2.904 0.01 . 2 . . . . . 11 LYS HE2 . 27611 1 69 . 1 1 11 11 LYS HE3 H 1 2.904 0.01 . 2 . . . . . 11 LYS HE3 . 27611 1 70 . 1 1 11 11 LYS CA C 13 49.959 0.1 . 1 . . . . . 11 LYS CA . 27611 1 71 . 1 1 11 11 LYS CB C 13 30.290 0.1 . 1 . . . . . 11 LYS CB . 27611 1 72 . 1 1 11 11 LYS CG C 13 22.154 0.1 . 1 . . . . . 11 LYS CG . 27611 1 73 . 1 1 11 11 LYS CD C 13 26.346 0.1 . 1 . . . . . 11 LYS CD . 27611 1 74 . 1 1 11 11 LYS CE C 13 39.469 0.1 . 1 . . . . . 11 LYS CE . 27611 1 75 . 1 1 12 12 ASN H H 1 8.046 0.01 . 1 . . . . . 12 ASN H . 27611 1 76 . 1 1 12 12 ASN HA H 1 4.501 0.01 . 1 . . . . . 12 ASN HA . 27611 1 77 . 1 1 12 12 ASN HB2 H 1 2.587 0.01 . 2 . . . . . 12 ASN HB2 . 27611 1 78 . 1 1 12 12 ASN HB3 H 1 2.587 0.01 . 2 . . . . . 12 ASN HB3 . 27611 1 79 . 1 1 12 12 ASN CA C 13 55.908 0.1 . 1 . . . . . 12 ASN CA . 27611 1 80 . 1 1 12 12 ASN CB C 13 37.231 0.1 . 1 . . . . . 12 ASN CB . 27611 1 81 . 1 1 13 13 VAL H H 1 7.990 0.01 . 1 . . . . . 13 VAL H . 27611 1 82 . 1 1 13 13 VAL HA H 1 4.104 0.01 . 1 . . . . . 13 VAL HA . 27611 1 83 . 1 1 13 13 VAL HB H 1 2.081 0.01 . 1 . . . . . 13 VAL HB . 27611 1 84 . 1 1 13 13 VAL HG11 H 1 0.876 0.01 . 2 . . . . . 13 VAL QG1 . 27611 1 85 . 1 1 13 13 VAL HG12 H 1 0.876 0.01 . 2 . . . . . 13 VAL QG1 . 27611 1 86 . 1 1 13 13 VAL HG13 H 1 0.876 0.01 . 2 . . . . . 13 VAL QG1 . 27611 1 87 . 1 1 13 13 VAL HG21 H 1 0.876 0.01 . 2 . . . . . 13 VAL QG2 . 27611 1 88 . 1 1 13 13 VAL HG22 H 1 0.876 0.01 . 2 . . . . . 13 VAL QG2 . 27611 1 89 . 1 1 13 13 VAL HG23 H 1 0.876 0.01 . 2 . . . . . 13 VAL QG2 . 27611 1 90 . 1 1 13 13 VAL CB C 13 30.036 0.1 . 1 . . . . . 13 VAL CB . 27611 1 91 . 1 1 13 13 VAL CG1 C 13 18.418 0.1 . 1 . . . . . 13 VAL CG1 . 27611 1 92 . 1 1 13 13 VAL CG2 C 13 17.613 0.1 . 1 . . . . . 13 VAL CG2 . 27611 1 93 . 1 1 14 14 GLY H H 1 8.374 0.01 . 1 . . . . . 14 GLY H . 27611 1 94 . 1 1 14 14 GLY HA2 H 1 3.950 0.01 . 2 . . . . . 14 GLY HA2 . 27611 1 95 . 1 1 14 14 GLY HA3 H 1 3.950 0.01 . 2 . . . . . 14 GLY HA3 . 27611 1 96 . 1 1 14 14 GLY CA C 13 42.756 0.1 . 1 . . . . . 14 GLY CA . 27611 1 97 . 1 1 15 15 THR H H 1 7.938 0.01 . 1 . . . . . 15 THR H . 27611 1 98 . 1 1 15 15 THR HA H 1 4.258 0.01 . 1 . . . . . 15 THR HA . 27611 1 99 . 1 1 15 15 THR HB H 1 4.171 0.01 . 1 . . . . . 15 THR HB . 27611 1 100 . 1 1 15 15 THR HG21 H 1 1.150 0.01 . 1 . . . . . 15 THR QG2 . 27611 1 101 . 1 1 15 15 THR HG22 H 1 1.150 0.01 . 1 . . . . . 15 THR QG2 . 27611 1 102 . 1 1 15 15 THR HG23 H 1 1.150 0.01 . 1 . . . . . 15 THR QG2 . 27611 1 103 . 1 1 15 15 THR CA C 13 59.203 0.1 . 1 . . . . . 15 THR CA . 27611 1 104 . 1 1 15 15 THR CB C 13 59.348 0.1 . 1 . . . . . 15 THR CB . 27611 1 105 . 1 1 15 15 THR CG2 C 13 18.909 0.1 . 1 . . . . . 15 THR CG2 . 27611 1 106 . 1 1 16 16 ALA H H 1 8.198 0.01 . 1 . . . . . 16 ALA H . 27611 1 107 . 1 1 16 16 ALA HA H 1 4.292 0.01 . 1 . . . . . 16 ALA HA . 27611 1 108 . 1 1 16 16 ALA HB1 H 1 1.325 0.01 . 1 . . . . . 16 ALA QB . 27611 1 109 . 1 1 16 16 ALA HB2 H 1 1.325 0.01 . 1 . . . . . 16 ALA QB . 27611 1 110 . 1 1 16 16 ALA HB3 H 1 1.325 0.01 . 1 . . . . . 16 ALA QB . 27611 1 111 . 1 1 16 16 ALA CB C 13 16.541 0.1 . 1 . . . . . 16 ALA CB . 27611 1 112 . 1 1 17 17 ILE H H 1 7.993 0.01 . 1 . . . . . 17 ILE H . 27611 1 113 . 1 1 17 17 ILE HA H 1 4.058 0.01 . 1 . . . . . 17 ILE HA . 27611 1 114 . 1 1 17 17 ILE HB H 1 1.778 0.01 . 1 . . . . . 17 ILE HB . 27611 1 115 . 1 1 17 17 ILE HG12 H 1 1.422 0.01 . 2 . . . . . 17 ILE HG12 . 27611 1 116 . 1 1 17 17 ILE HG13 H 1 1.131 0.01 . 2 . . . . . 17 ILE HG13 . 27611 1 117 . 1 1 17 17 ILE HG21 H 1 0.809 0.01 . 1 . . . . . 17 ILE QG2 . 27611 1 118 . 1 1 17 17 ILE HG22 H 1 0.809 0.01 . 1 . . . . . 17 ILE QG2 . 27611 1 119 . 1 1 17 17 ILE HG23 H 1 0.809 0.01 . 1 . . . . . 17 ILE QG2 . 27611 1 120 . 1 1 17 17 ILE HD11 H 1 0.846 0.01 . 1 . . . . . 17 ILE QD1 . 27611 1 121 . 1 1 17 17 ILE HD12 H 1 0.846 0.01 . 1 . . . . . 17 ILE QD1 . 27611 1 122 . 1 1 17 17 ILE HD13 H 1 0.846 0.01 . 1 . . . . . 17 ILE QD1 . 27611 1 123 . 1 1 17 17 ILE CA C 13 59.647 0.1 . 1 . . . . . 17 ILE CA . 27611 1 124 . 1 1 17 17 ILE CB C 13 35.804 0.1 . 1 . . . . . 17 ILE CB . 27611 1 125 . 1 1 17 17 ILE CG1 C 13 24.650 0.1 . 1 . . . . . 17 ILE CG1 . 27611 1 126 . 1 1 17 17 ILE CG2 C 13 17.685 0.1 . 1 . . . . . 17 ILE CG2 . 27611 1 127 . 1 1 17 17 ILE CD1 C 13 14.808 0.1 . 1 . . . . . 17 ILE CD1 . 27611 1 128 . 1 1 18 18 ILE H H 1 8.101 0.01 . 1 . . . . . 18 ILE H . 27611 1 129 . 1 1 18 18 ILE HA H 1 4.097 0.01 . 1 . . . . . 18 ILE HA . 27611 1 130 . 1 1 18 18 ILE HB H 1 1.792 0.01 . 1 . . . . . 18 ILE HB . 27611 1 131 . 1 1 18 18 ILE HG12 H 1 1.423 0.01 . 2 . . . . . 18 ILE HG12 . 27611 1 132 . 1 1 18 18 ILE HG13 H 1 1.132 0.01 . 2 . . . . . 18 ILE HG13 . 27611 1 133 . 1 1 18 18 ILE HG21 H 1 0.831 0.01 . 1 . . . . . 18 ILE QG2 . 27611 1 134 . 1 1 18 18 ILE HG22 H 1 0.831 0.01 . 1 . . . . . 18 ILE QG2 . 27611 1 135 . 1 1 18 18 ILE HG23 H 1 0.831 0.01 . 1 . . . . . 18 ILE QG2 . 27611 1 136 . 1 1 18 18 ILE HD11 H 1 0.786 0.01 . 1 . . . . . 18 ILE QD1 . 27611 1 137 . 1 1 18 18 ILE HD12 H 1 0.786 0.01 . 1 . . . . . 18 ILE QD1 . 27611 1 138 . 1 1 18 18 ILE HD13 H 1 0.786 0.01 . 1 . . . . . 18 ILE QD1 . 27611 1 139 . 1 1 18 18 ILE CA C 13 58.314 0.1 . 1 . . . . . 18 ILE CA . 27611 1 140 . 1 1 18 18 ILE CB C 13 35.802 0.1 . 1 . . . . . 18 ILE CB . 27611 1 141 . 1 1 18 18 ILE CG1 C 13 24.601 0.1 . 1 . . . . . 18 ILE CG1 . 27611 1 142 . 1 1 18 18 ILE CD1 C 13 9.954 0.1 . 1 . . . . . 18 ILE CD1 . 27611 1 143 . 1 1 19 19 LYS H H 1 8.335 0.01 . 1 . . . . . 19 LYS H . 27611 1 144 . 1 1 19 19 LYS HA H 1 4.236 0.01 . 1 . . . . . 19 LYS HA . 27611 1 145 . 1 1 19 19 LYS HB2 H 1 1.754 0.01 . 2 . . . . . 19 LYS HB2 . 27611 1 146 . 1 1 19 19 LYS HB3 H 1 1.696 0.01 . 2 . . . . . 19 LYS HB3 . 27611 1 147 . 1 1 19 19 LYS HG2 H 1 1.407 0.01 . 2 . . . . . 19 LYS HG2 . 27611 1 148 . 1 1 19 19 LYS HG3 H 1 1.312 0.01 . 2 . . . . . 19 LYS HG3 . 27611 1 149 . 1 1 19 19 LYS HD2 H 1 1.627 0.01 . 2 . . . . . 19 LYS HD2 . 27611 1 150 . 1 1 19 19 LYS HD3 H 1 1.627 0.01 . 2 . . . . . 19 LYS HD3 . 27611 1 151 . 1 1 19 19 LYS HE2 H 1 2.928 0.01 . 2 . . . . . 19 LYS HE2 . 27611 1 152 . 1 1 19 19 LYS HE3 H 1 2.928 0.01 . 2 . . . . . 19 LYS HE3 . 27611 1 153 . 1 1 19 19 LYS CB C 13 30.359 0.1 . 1 . . . . . 19 LYS CB . 27611 1 154 . 1 1 19 19 LYS CG C 13 22.152 0.1 . 1 . . . . . 19 LYS CG . 27611 1 155 . 1 1 19 19 LYS CD C 13 26.448 0.1 . 1 . . . . . 19 LYS CD . 27611 1 156 . 1 1 19 19 LYS CE C 13 39.454 0.1 . 1 . . . . . 19 LYS CE . 27611 1 157 . 1 1 20 20 ASN H H 1 8.307 0.01 . 1 . . . . . 20 ASN H . 27611 1 158 . 1 1 20 20 ASN HA H 1 4.610 0.01 . 1 . . . . . 20 ASN HA . 27611 1 159 . 1 1 20 20 ASN HB2 H 1 2.793 0.01 . 2 . . . . . 20 ASN HB2 . 27611 1 160 . 1 1 20 20 ASN HB3 H 1 2.723 0.01 . 2 . . . . . 20 ASN HB3 . 27611 1 161 . 1 1 20 20 ASN CB C 13 36.127 0.1 . 1 . . . . . 20 ASN CB . 27611 1 162 . 1 1 21 21 ALA H H 1 8.151 0.01 . 1 . . . . . 21 ALA H . 27611 1 163 . 1 1 21 21 ALA HA H 1 4.236 0.01 . 1 . . . . . 21 ALA HA . 27611 1 164 . 1 1 21 21 ALA HB1 H 1 1.346 0.01 . 1 . . . . . 21 ALA QB . 27611 1 165 . 1 1 21 21 ALA HB2 H 1 1.346 0.01 . 1 . . . . . 21 ALA QB . 27611 1 166 . 1 1 21 21 ALA HB3 H 1 1.346 0.01 . 1 . . . . . 21 ALA QB . 27611 1 167 . 1 1 21 21 ALA CB C 13 16.727 0.1 . 1 . . . . . 21 ALA CB . 27611 1 168 . 1 1 22 22 LYS H H 1 8.198 0.01 . 1 . . . . . 22 LYS H . 27611 1 169 . 1 1 22 22 LYS HA H 1 4.291 0.01 . 1 . . . . . 22 LYS HA . 27611 1 170 . 1 1 22 22 LYS HB2 H 1 1.779 0.01 . 2 . . . . . 22 LYS HB2 . 27611 1 171 . 1 1 22 22 LYS HB3 H 1 1.712 0.01 . 2 . . . . . 22 LYS HB3 . 27611 1 172 . 1 1 22 22 LYS HG2 H 1 1.371 0.01 . 2 . . . . . 22 LYS HG2 . 27611 1 173 . 1 1 22 22 LYS HG3 H 1 1.371 0.01 . 2 . . . . . 22 LYS HG3 . 27611 1 174 . 1 1 22 22 LYS HD2 H 1 1.632 0.01 . 2 . . . . . 22 LYS HD2 . 27611 1 175 . 1 1 22 22 LYS HD3 H 1 1.632 0.01 . 2 . . . . . 22 LYS HD3 . 27611 1 176 . 1 1 22 22 LYS HE2 H 1 2.957 0.01 . 2 . . . . . 22 LYS HE2 . 27611 1 177 . 1 1 22 22 LYS HE3 H 1 2.957 0.01 . 2 . . . . . 22 LYS HE3 . 27611 1 178 . 1 1 22 22 LYS CB C 13 30.297 0.1 . 1 . . . . . 22 LYS CB . 27611 1 179 . 1 1 22 22 LYS CG C 13 22.187 0.1 . 1 . . . . . 22 LYS CG . 27611 1 180 . 1 1 22 22 LYS CD C 13 26.401 0.1 . 1 . . . . . 22 LYS CD . 27611 1 181 . 1 1 22 22 LYS CE C 13 39.495 0.1 . 1 . . . . . 22 LYS CE . 27611 1 182 . 1 1 23 23 VAL H H 1 8.090 0.01 . 1 . . . . . 23 VAL H . 27611 1 183 . 1 1 23 23 VAL HA H 1 4.143 0.01 . 1 . . . . . 23 VAL HA . 27611 1 184 . 1 1 23 23 VAL HB H 1 2.016 0.01 . 1 . . . . . 23 VAL HB . 27611 1 185 . 1 1 23 23 VAL HG11 H 1 0.851 0.01 . 2 . . . . . 23 VAL QG1 . 27611 1 186 . 1 1 23 23 VAL HG12 H 1 0.851 0.01 . 2 . . . . . 23 VAL QG1 . 27611 1 187 . 1 1 23 23 VAL HG13 H 1 0.851 0.01 . 2 . . . . . 23 VAL QG1 . 27611 1 188 . 1 1 23 23 VAL HG21 H 1 0.851 0.01 . 2 . . . . . 23 VAL QG2 . 27611 1 189 . 1 1 23 23 VAL HG22 H 1 0.851 0.01 . 2 . . . . . 23 VAL QG2 . 27611 1 190 . 1 1 23 23 VAL HG23 H 1 0.851 0.01 . 2 . . . . . 23 VAL QG2 . 27611 1 191 . 1 1 23 23 VAL CA C 13 59.471 0.1 . 1 . . . . . 23 VAL CA . 27611 1 192 . 1 1 23 23 VAL CB C 13 30.432 0.1 . 1 . . . . . 23 VAL CB . 27611 1 193 . 1 1 23 23 VAL CG1 C 13 18.416 0.1 . 1 . . . . . 23 VAL CG1 . 27611 1 194 . 1 1 23 23 VAL CG2 C 13 17.605 0.1 . 1 . . . . . 23 VAL CG2 . 27611 1 195 . 1 1 24 24 CYS H H 1 8.409 0.01 . 1 . . . . . 24 CYS H . 27611 1 196 . 1 1 24 24 CYS HA H 1 4.528 0.01 . 1 . . . . . 24 CYS HA . 27611 1 197 . 1 1 24 24 CYS HB2 H 1 2.894 0.01 . 2 . . . . . 24 CYS HB2 . 27611 1 198 . 1 1 24 24 CYS HB3 H 1 2.894 0.01 . 2 . . . . . 24 CYS HB3 . 27611 1 199 . 1 1 24 24 CYS CB C 13 37.130 0.1 . 1 . . . . . 24 CYS CB . 27611 1 200 . 1 1 25 25 VAL H H 1 8.083 0.01 . 1 . . . . . 25 VAL H . 27611 1 201 . 1 1 25 25 VAL HA H 1 4.063 0.01 . 1 . . . . . 25 VAL HA . 27611 1 202 . 1 1 25 25 VAL HB H 1 1.979 0.01 . 1 . . . . . 25 VAL HB . 27611 1 203 . 1 1 25 25 VAL HG11 H 1 0.671 0.01 . 2 . . . . . 25 VAL QG1 . 27611 1 204 . 1 1 25 25 VAL HG12 H 1 0.671 0.01 . 2 . . . . . 25 VAL QG1 . 27611 1 205 . 1 1 25 25 VAL HG13 H 1 0.671 0.01 . 2 . . . . . 25 VAL QG1 . 27611 1 206 . 1 1 25 25 VAL HG21 H 1 0.586 0.01 . 2 . . . . . 25 VAL QG2 . 27611 1 207 . 1 1 25 25 VAL HG22 H 1 0.586 0.01 . 2 . . . . . 25 VAL QG2 . 27611 1 208 . 1 1 25 25 VAL HG23 H 1 0.586 0.01 . 2 . . . . . 25 VAL QG2 . 27611 1 209 . 1 1 25 25 VAL CA C 13 58.495 0.1 . 1 . . . . . 25 VAL CA . 27611 1 210 . 1 1 25 25 VAL CB C 13 29.304 0.1 . 1 . . . . . 25 VAL CB . 27611 1 211 . 1 1 25 25 VAL CG1 C 13 18.336 0.1 . 1 . . . . . 25 VAL CG1 . 27611 1 212 . 1 1 25 25 VAL CG2 C 13 16.727 0.1 . 1 . . . . . 25 VAL CG2 . 27611 1 213 . 1 1 26 26 TYR H H 1 7.711 0.01 . 1 . . . . . 26 TYR H . 27611 1 214 . 1 1 26 26 TYR HA H 1 4.553 0.01 . 1 . . . . . 26 TYR HA . 27611 1 215 . 1 1 26 26 TYR HB2 H 1 3.298 0.01 . 2 . . . . . 26 TYR HB2 . 27611 1 216 . 1 1 26 26 TYR HB3 H 1 2.863 0.01 . 2 . . . . . 26 TYR HB3 . 27611 1 217 . 1 1 26 26 TYR HD1 H 1 7.096 0.01 . 1 . . . . . 26 TYR HD1 . 27611 1 218 . 1 1 26 26 TYR HD2 H 1 7.096 0.01 . 1 . . . . . 26 TYR HD2 . 27611 1 219 . 1 1 26 26 TYR HE1 H 1 6.818 0.01 . 1 . . . . . 26 TYR HE1 . 27611 1 220 . 1 1 26 26 TYR HE2 H 1 6.818 0.01 . 1 . . . . . 26 TYR HE2 . 27611 1 221 . 1 1 26 26 TYR CB C 13 36.218 0.1 . 1 . . . . . 26 TYR CB . 27611 1 222 . 1 1 26 26 TYR CD1 C 13 119.396 0.1 . 1 . . . . . 26 TYR CD1 . 27611 1 223 . 1 1 26 26 TYR CE1 C 13 115.738 0.1 . 1 . . . . . 26 TYR CE1 . 27611 1 224 . 1 1 27 27 ALA H H 1 8.283 0.01 . 1 . . . . . 27 ALA H . 27611 1 225 . 1 1 27 27 ALA HA H 1 4.119 0.01 . 1 . . . . . 27 ALA HA . 27611 1 226 . 1 1 27 27 ALA HB1 H 1 1.421 0.01 . 1 . . . . . 27 ALA QB . 27611 1 227 . 1 1 27 27 ALA HB2 H 1 1.421 0.01 . 1 . . . . . 27 ALA QB . 27611 1 228 . 1 1 27 27 ALA HB3 H 1 1.421 0.01 . 1 . . . . . 27 ALA QB . 27611 1 229 . 1 1 27 27 ALA CA C 13 55.188 0.1 . 1 . . . . . 27 ALA CA . 27611 1 230 . 1 1 27 27 ALA CB C 13 16.139 0.1 . 1 . . . . . 27 ALA CB . 27611 1 231 . 1 1 28 28 VAL H H 1 7.651 0.01 . 1 . . . . . 28 VAL H . 27611 1 232 . 1 1 28 28 VAL HA H 1 4.090 0.01 . 1 . . . . . 28 VAL HA . 27611 1 233 . 1 1 28 28 VAL HB H 1 2.058 0.01 . 1 . . . . . 28 VAL HB . 27611 1 234 . 1 1 28 28 VAL HG11 H 1 0.908 0.01 . 2 . . . . . 28 VAL QG1 . 27611 1 235 . 1 1 28 28 VAL HG12 H 1 0.908 0.01 . 2 . . . . . 28 VAL QG1 . 27611 1 236 . 1 1 28 28 VAL HG13 H 1 0.908 0.01 . 2 . . . . . 28 VAL QG1 . 27611 1 237 . 1 1 28 28 VAL HG21 H 1 0.886 0.01 . 2 . . . . . 28 VAL QG2 . 27611 1 238 . 1 1 28 28 VAL HG22 H 1 0.886 0.01 . 2 . . . . . 28 VAL QG2 . 27611 1 239 . 1 1 28 28 VAL HG23 H 1 0.886 0.01 . 2 . . . . . 28 VAL QG2 . 27611 1 240 . 1 1 28 28 VAL CA C 13 59.773 0.1 . 1 . . . . . 28 VAL CA . 27611 1 241 . 1 1 28 28 VAL CB C 13 30.160 0.1 . 1 . . . . . 28 VAL CB . 27611 1 242 . 1 1 28 28 VAL CG1 C 13 18.041 0.1 . 1 . . . . . 28 VAL CG1 . 27611 1 243 . 1 1 28 28 VAL CG2 C 13 18.446 0.1 . 1 . . . . . 28 VAL CG2 . 27611 1 244 . 1 1 29 29 CYS H H 1 8.503 0.01 . 1 . . . . . 29 CYS H . 27611 1 245 . 1 1 29 29 CYS HA H 1 4.812 0.01 . 1 . . . . . 29 CYS HA . 27611 1 246 . 1 1 29 29 CYS HB2 H 1 3.147 0.01 . 2 . . . . . 29 CYS HB2 . 27611 1 247 . 1 1 29 29 CYS HB3 H 1 3.022 0.01 . 2 . . . . . 29 CYS HB3 . 27611 1 248 . 1 1 29 29 CYS CB C 13 40.229 0.1 . 1 . . . . . 29 CYS CB . 27611 1 249 . 1 1 30 30 VAL H H 1 7.994 0.01 . 1 . . . . . 30 VAL H . 27611 1 250 . 1 1 30 30 VAL HA H 1 4.066 0.01 . 1 . . . . . 30 VAL HA . 27611 1 251 . 1 1 30 30 VAL HB H 1 2.001 0.01 . 1 . . . . . 30 VAL HB . 27611 1 252 . 1 1 30 30 VAL HG11 H 1 0.871 0.01 . 2 . . . . . 30 VAL QG1 . 27611 1 253 . 1 1 30 30 VAL HG12 H 1 0.871 0.01 . 2 . . . . . 30 VAL QG1 . 27611 1 254 . 1 1 30 30 VAL HG13 H 1 0.871 0.01 . 2 . . . . . 30 VAL QG1 . 27611 1 255 . 1 1 30 30 VAL HG21 H 1 0.852 0.01 . 2 . . . . . 30 VAL QG2 . 27611 1 256 . 1 1 30 30 VAL HG22 H 1 0.852 0.01 . 2 . . . . . 30 VAL QG2 . 27611 1 257 . 1 1 30 30 VAL HG23 H 1 0.852 0.01 . 2 . . . . . 30 VAL QG2 . 27611 1 258 . 1 1 30 30 VAL CB C 13 30.230 0.1 . 1 . . . . . 30 VAL CB . 27611 1 259 . 1 1 30 30 VAL CG1 C 13 17.956 0.1 . 1 . . . . . 30 VAL CG1 . 27611 1 260 . 1 1 30 30 VAL CG2 C 13 18.284 0.1 . 1 . . . . . 30 VAL CG2 . 27611 1 261 . 1 1 31 31 SER H H 1 8.340 0.01 . 1 . . . . . 31 SER H . 27611 1 262 . 1 1 31 31 SER HA H 1 4.425 0.01 . 1 . . . . . 31 SER HA . 27611 1 263 . 1 1 31 31 SER HB2 H 1 3.779 0.01 . 2 . . . . . 31 SER HB2 . 27611 1 264 . 1 1 31 31 SER HB3 H 1 3.779 0.01 . 2 . . . . . 31 SER HB3 . 27611 1 265 . 1 1 31 31 SER CB C 13 61.231 0.1 . 1 . . . . . 31 SER CB . 27611 1 266 . 1 1 32 32 HIS H H 1 8.288 0.01 . 1 . . . . . 32 HIS H . 27611 1 267 . 1 1 32 32 HIS HA H 1 4.683 0.01 . 1 . . . . . 32 HIS HA . 27611 1 268 . 1 1 32 32 HIS HB2 H 1 3.231 0.01 . 2 . . . . . 32 HIS HB2 . 27611 1 269 . 1 1 32 32 HIS HB3 H 1 3.173 0.01 . 2 . . . . . 32 HIS HB3 . 27611 1 270 . 1 1 32 32 HIS HD2 H 1 7.260 0.01 . 1 . . . . . 32 HIS HD2 . 27611 1 271 . 1 1 32 32 HIS HE1 H 1 8.535 0.01 . 1 . . . . . 32 HIS HE1 . 27611 1 272 . 1 1 32 32 HIS CD2 C 13 128.756 0.1 . 1 . . . . . 32 HIS CD2 . 27611 1 273 . 1 1 32 32 HIS CE1 C 13 133.802 0.1 . 1 . . . . . 32 HIS CE1 . 27611 1 274 . 1 1 33 33 LYS H H 1 8.184 0.01 . 1 . . . . . 33 LYS H . 27611 1 275 . 1 1 33 33 LYS HA H 1 4.118 0.01 . 1 . . . . . 33 LYS HA . 27611 1 276 . 1 1 33 33 LYS HB2 H 1 1.789 0.01 . 2 . . . . . 33 LYS HB2 . 27611 1 277 . 1 1 33 33 LYS HB3 H 1 1.680 0.01 . 2 . . . . . 33 LYS HB3 . 27611 1 278 . 1 1 33 33 LYS HG2 H 1 1.369 0.01 . 2 . . . . . 33 LYS HG2 . 27611 1 279 . 1 1 33 33 LYS HG3 H 1 1.369 0.01 . 2 . . . . . 33 LYS HG3 . 27611 1 280 . 1 1 33 33 LYS HD2 H 1 1.645 0.01 . 2 . . . . . 33 LYS HD2 . 27611 1 281 . 1 1 33 33 LYS HD3 H 1 1.645 0.01 . 2 . . . . . 33 LYS HD3 . 27611 1 282 . 1 1 33 33 LYS HE2 H 1 2.947 0.01 . 2 . . . . . 33 LYS HE2 . 27611 1 283 . 1 1 33 33 LYS HE3 H 1 2.947 0.01 . 2 . . . . . 33 LYS HE3 . 27611 1 284 . 1 1 33 33 LYS CA C 13 55.255 0.1 . 1 . . . . . 33 LYS CA . 27611 1 285 . 1 1 33 33 LYS CB C 13 30.638 0.1 . 1 . . . . . 33 LYS CB . 27611 1 286 . 1 1 33 33 LYS CG C 13 22.175 0.1 . 1 . . . . . 33 LYS CG . 27611 1 287 . 1 1 33 33 LYS CD C 13 26.398 0.1 . 1 . . . . . 33 LYS CD . 27611 1 288 . 1 1 33 33 LYS CE C 13 39.505 0.1 . 1 . . . . . 33 LYS CE . 27611 1 stop_ save_