################################### # 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 53213 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'CNIC2507 H2O/TFE-d3' _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-15N HSQC' . . . 53213 1 2 '2D 1H-13C HSQC' . . . 53213 1 3 '2D 1H-1H TOCSY' . . . 53213 1 4 '2D 1H-1H COSY' . . . 53213 1 5 '2D 1H-1H NOESY' . . . 53213 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 $software_1 . . 53213 1 2 $software_2 . . 53213 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 LEU HA H 1 4.164 0.002 . 1 . . . . . 1 LEU HA . 53213 1 2 . 1 . 1 1 1 LEU HB2 H 1 1.832 0.000 . 2 . . . . . 1 LEU HB2 . 53213 1 3 . 1 . 1 1 1 LEU HB3 H 1 1.750 0.000 . 2 . . . . . 1 LEU HB3 . 53213 1 4 . 1 . 1 1 1 LEU HG H 1 1.691 0.002 . 1 . . . . . 1 LEU HG . 53213 1 5 . 1 . 1 1 1 LEU HD11 H 1 1.021 0.002 . 2 . . . . . 1 LEU QD1 . 53213 1 6 . 1 . 1 1 1 LEU HD12 H 1 1.021 0.002 . 2 . . . . . 1 LEU QD1 . 53213 1 7 . 1 . 1 1 1 LEU HD13 H 1 1.021 0.002 . 2 . . . . . 1 LEU QD1 . 53213 1 8 . 1 . 1 1 1 LEU HD21 H 1 1.004 0.003 . 2 . . . . . 1 LEU QD2 . 53213 1 9 . 1 . 1 1 1 LEU HD22 H 1 1.004 0.003 . 2 . . . . . 1 LEU QD2 . 53213 1 10 . 1 . 1 1 1 LEU HD23 H 1 1.004 0.003 . 2 . . . . . 1 LEU QD2 . 53213 1 11 . 1 . 1 1 1 LEU CB C 13 42.916 0.000 . 1 . . . . . 1 LEU CB . 53213 1 12 . 1 . 1 1 1 LEU CG C 13 26.742 0.000 . 1 . . . . . 1 LEU CG . 53213 1 13 . 1 . 1 1 1 LEU CD1 C 13 23.517 0.000 . 2 . . . . . 1 LEU CD1 . 53213 1 14 . 1 . 1 1 1 LEU CD2 C 13 23.966 0.000 . 2 . . . . . 1 LEU CD2 . 53213 1 15 . 1 . 1 2 2 ASP H H 1 8.391 0.003 . 1 . . . . . 2 ASP H . 53213 1 16 . 1 . 1 2 2 ASP HA H 1 5.035 0.002 . 1 . . . . . 2 ASP HA . 53213 1 17 . 1 . 1 2 2 ASP HB2 H 1 3.120 0.003 . 2 . . . . . 2 ASP HB2 . 53213 1 18 . 1 . 1 2 2 ASP HB3 H 1 3.029 0.002 . 2 . . . . . 2 ASP HB3 . 53213 1 19 . 1 . 1 2 2 ASP CA C 13 52.214 0.000 . 1 . . . . . 2 ASP CA . 53213 1 20 . 1 . 1 2 2 ASP CB C 13 40.058 0.001 . 1 . . . . . 2 ASP CB . 53213 1 21 . 1 . 1 2 2 ASP N N 15 122.665 0.000 . 1 . . . . . 2 ASP N . 53213 1 22 . 1 . 1 3 3 ILE H H 1 8.387 0.001 . 1 . . . . . 3 ILE H . 53213 1 23 . 1 . 1 3 3 ILE HA H 1 4.098 0.003 . 1 . . . . . 3 ILE HA . 53213 1 24 . 1 . 1 3 3 ILE HB H 1 1.991 0.002 . 1 . . . . . 3 ILE HB . 53213 1 25 . 1 . 1 3 3 ILE HG12 H 1 1.627 0.000 . 2 . . . . . 3 ILE HG12 . 53213 1 26 . 1 . 1 3 3 ILE HG13 H 1 1.456 0.004 . 2 . . . . . 3 ILE HG13 . 53213 1 27 . 1 . 1 3 3 ILE HG21 H 1 1.079 0.002 . 1 . . . . . 3 ILE QG2 . 53213 1 28 . 1 . 1 3 3 ILE HG22 H 1 1.079 0.002 . 1 . . . . . 3 ILE QG2 . 53213 1 29 . 1 . 1 3 3 ILE HG23 H 1 1.079 0.002 . 1 . . . . . 3 ILE QG2 . 53213 1 30 . 1 . 1 3 3 ILE HD11 H 1 1.016 0.000 . 1 . . . . . 3 ILE QD1 . 53213 1 31 . 1 . 1 3 3 ILE HD12 H 1 1.016 0.000 . 1 . . . . . 3 ILE QD1 . 53213 1 32 . 1 . 1 3 3 ILE HD13 H 1 1.016 0.000 . 1 . . . . . 3 ILE QD1 . 53213 1 33 . 1 . 1 3 3 ILE CA C 13 63.375 0.000 . 1 . . . . . 3 ILE CA . 53213 1 34 . 1 . 1 3 3 ILE CB C 13 38.361 0.000 . 1 . . . . . 3 ILE CB . 53213 1 35 . 1 . 1 3 3 ILE CG1 C 13 28.439 0.007 . 1 . . . . . 3 ILE CG1 . 53213 1 36 . 1 . 1 3 3 ILE CG2 C 13 17.217 0.000 . 1 . . . . . 3 ILE CG2 . 53213 1 37 . 1 . 1 3 3 ILE CD1 C 13 12.381 0.000 . 1 . . . . . 3 ILE CD1 . 53213 1 38 . 1 . 1 3 3 ILE N N 15 122.439 0.000 . 1 . . . . . 3 ILE N . 53213 1 39 . 1 . 1 4 4 LYS H H 1 8.031 0.001 . 1 . . . . . 4 LYS H . 53213 1 40 . 1 . 1 4 4 LYS HA H 1 4.029 0.003 . 1 . . . . . 4 LYS HA . 53213 1 41 . 1 . 1 4 4 LYS HB2 H 1 1.977 0.001 . 2 . . . . . 4 LYS HB2 . 53213 1 42 . 1 . 1 4 4 LYS HB3 H 1 1.915 0.002 . 2 . . . . . 4 LYS HB3 . 53213 1 43 . 1 . 1 4 4 LYS HG2 H 1 1.633 0.003 . 2 . . . . . 4 LYS HG2 . 53213 1 44 . 1 . 1 4 4 LYS HG3 H 1 1.508 0.001 . 2 . . . . . 4 LYS HG3 . 53213 1 45 . 1 . 1 4 4 LYS HD2 H 1 1.824 0.002 . 1 . . . . . 4 LYS QD . 53213 1 46 . 1 . 1 4 4 LYS HD3 H 1 1.824 0.002 . 1 . . . . . 4 LYS QD . 53213 1 47 . 1 . 1 4 4 LYS HE2 H 1 3.080 0.002 . 1 . . . . . 4 LYS QE . 53213 1 48 . 1 . 1 4 4 LYS HE3 H 1 3.080 0.002 . 1 . . . . . 4 LYS QE . 53213 1 49 . 1 . 1 4 4 LYS CA C 13 60.177 0.000 . 1 . . . . . 4 LYS CA . 53213 1 50 . 1 . 1 4 4 LYS CB C 13 31.837 0.016 . 1 . . . . . 4 LYS CB . 53213 1 51 . 1 . 1 4 4 LYS CG C 13 25.280 0.021 . 1 . . . . . 4 LYS CG . 53213 1 52 . 1 . 1 4 4 LYS CD C 13 29.204 0.000 . 5 . . . . . 4 LYS CD . 53213 1 53 . 1 . 1 4 4 LYS CE C 13 41.806 0.000 . 1 . . . . . 4 LYS CE . 53213 1 54 . 1 . 1 4 4 LYS N N 15 120.020 0.000 . 5 . . . . . 4 LYS N . 53213 1 55 . 1 . 1 5 5 GLU H H 1 7.706 0.001 . 1 . . . . . 5 GLU H . 53213 1 56 . 1 . 1 5 5 GLU HA H 1 4.179 0.002 . 1 . . . . . 5 GLU HA . 53213 1 57 . 1 . 1 5 5 GLU HB2 H 1 2.345 0.001 . 2 . . . . . 5 GLU HB2 . 53213 1 58 . 1 . 1 5 5 GLU HB3 H 1 2.241 0.002 . 2 . . . . . 5 GLU HB3 . 53213 1 59 . 1 . 1 5 5 GLU HG2 H 1 2.659 0.003 . 2 . . . . . 5 GLU HG2 . 53213 1 60 . 1 . 1 5 5 GLU HG3 H 1 2.581 0.003 . 2 . . . . . 5 GLU HG3 . 53213 1 61 . 1 . 1 5 5 GLU CA C 13 58.789 0.000 . 1 . . . . . 5 GLU CA . 53213 1 62 . 1 . 1 5 5 GLU CB C 13 28.370 0.003 . 1 . . . . . 5 GLU CB . 53213 1 63 . 1 . 1 5 5 GLU CG C 13 33.406 0.014 . 1 . . . . . 5 GLU CG . 53213 1 64 . 1 . 1 5 5 GLU N N 15 116.641 0.000 . 1 . . . . . 5 GLU N . 53213 1 65 . 1 . 1 6 6 ILE H H 1 7.561 0.002 . 1 . . . . . 6 ILE H . 53213 1 66 . 1 . 1 6 6 ILE HA H 1 3.823 0.003 . 1 . . . . . 6 ILE HA . 53213 1 67 . 1 . 1 6 6 ILE HB H 1 2.166 0.004 . 1 . . . . . 6 ILE HB . 53213 1 68 . 1 . 1 6 6 ILE HG12 H 1 1.778 0.001 . 2 . . . . . 6 ILE HG12 . 53213 1 69 . 1 . 1 6 6 ILE HG13 H 1 1.245 0.002 . 2 . . . . . 6 ILE HG13 . 53213 1 70 . 1 . 1 6 6 ILE HG21 H 1 1.026 0.002 . 1 . . . . . 6 ILE QG2 . 53213 1 71 . 1 . 1 6 6 ILE HG22 H 1 1.026 0.002 . 1 . . . . . 6 ILE QG2 . 53213 1 72 . 1 . 1 6 6 ILE HG23 H 1 1.026 0.002 . 1 . . . . . 6 ILE QG2 . 53213 1 73 . 1 . 1 6 6 ILE HD11 H 1 0.935 0.002 . 1 . . . . . 6 ILE QD1 . 53213 1 74 . 1 . 1 6 6 ILE HD12 H 1 0.935 0.002 . 1 . . . . . 6 ILE QD1 . 53213 1 75 . 1 . 1 6 6 ILE HD13 H 1 0.935 0.002 . 1 . . . . . 6 ILE QD1 . 53213 1 76 . 1 . 1 6 6 ILE CA C 13 65.022 0.000 . 1 . . . . . 6 ILE CA . 53213 1 77 . 1 . 1 6 6 ILE CB C 13 38.059 0.000 . 1 . . . . . 6 ILE CB . 53213 1 78 . 1 . 1 6 6 ILE CG1 C 13 28.446 0.009 . 1 . . . . . 6 ILE CG1 . 53213 1 79 . 1 . 1 6 6 ILE CG2 C 13 16.851 0.000 . 5 . . . . . 6 ILE CG2 . 53213 1 80 . 1 . 1 6 6 ILE CD1 C 13 12.712 0.000 . 5 . . . . . 6 ILE CD1 . 53213 1 81 . 1 . 1 6 6 ILE N N 15 120.490 0.000 . 1 . . . . . 6 ILE N . 53213 1 82 . 1 . 1 7 7 ILE H H 1 8.419 0.003 . 1 . . . . . 7 ILE H . 53213 1 83 . 1 . 1 7 7 ILE HA H 1 3.794 0.004 . 1 . . . . . 7 ILE HA . 53213 1 84 . 1 . 1 7 7 ILE HB H 1 1.968 0.004 . 1 . . . . . 7 ILE HB . 53213 1 85 . 1 . 1 7 7 ILE HG12 H 1 1.798 0.001 . 2 . . . . . 7 ILE HG12 . 53213 1 86 . 1 . 1 7 7 ILE HG13 H 1 1.314 0.000 . 2 . . . . . 7 ILE HG13 . 53213 1 87 . 1 . 1 7 7 ILE HG21 H 1 1.026 0.005 . 1 . . . . . 7 ILE QG2 . 53213 1 88 . 1 . 1 7 7 ILE HG22 H 1 1.026 0.005 . 1 . . . . . 7 ILE QG2 . 53213 1 89 . 1 . 1 7 7 ILE HG23 H 1 1.026 0.005 . 1 . . . . . 7 ILE QG2 . 53213 1 90 . 1 . 1 7 7 ILE HD11 H 1 0.911 0.001 . 1 . . . . . 7 ILE QD1 . 53213 1 91 . 1 . 1 7 7 ILE HD12 H 1 0.911 0.001 . 1 . . . . . 7 ILE QD1 . 53213 1 92 . 1 . 1 7 7 ILE HD13 H 1 0.911 0.001 . 1 . . . . . 7 ILE QD1 . 53213 1 93 . 1 . 1 7 7 ILE CA C 13 65.214 0.000 . 5 . . . . . 7 ILE CA . 53213 1 94 . 1 . 1 7 7 ILE CB C 13 37.631 0.000 . 1 . . . . . 7 ILE CB . 53213 1 95 . 1 . 1 7 7 ILE CG1 C 13 28.640 0.011 . 1 . . . . . 7 ILE CG1 . 53213 1 96 . 1 . 1 7 7 ILE CG2 C 13 16.345 0.000 . 5 . . . . . 7 ILE CG2 . 53213 1 97 . 1 . 1 7 7 ILE CD1 C 13 12.669 0.000 . 5 . . . . . 7 ILE CD1 . 53213 1 98 . 1 . 1 7 7 ILE N N 15 119.526 0.000 . 1 . . . . . 7 ILE N . 53213 1 99 . 1 . 1 8 8 ASN H H 1 8.128 0.002 . 1 . . . . . 8 ASN H . 53213 1 100 . 1 . 1 8 8 ASN HA H 1 4.470 0.002 . 1 . . . . . 8 ASN HA . 53213 1 101 . 1 . 1 8 8 ASN HB2 H 1 2.989 0.002 . 2 . . . . . 8 ASN HB2 . 53213 1 102 . 1 . 1 8 8 ASN HB3 H 1 2.838 0.001 . 2 . . . . . 8 ASN HB3 . 53213 1 103 . 1 . 1 8 8 ASN HD21 H 1 7.573 0.002 . 2 . . . . . 8 ASN HD21 . 53213 1 104 . 1 . 1 8 8 ASN HD22 H 1 6.757 0.001 . 2 . . . . . 8 ASN HD22 . 53213 1 105 . 1 . 1 8 8 ASN CA C 13 54.223 0.000 . 1 . . . . . 8 ASN CA . 53213 1 106 . 1 . 1 8 8 ASN CB C 13 38.965 0.000 . 1 . . . . . 8 ASN CB . 53213 1 107 . 1 . 1 8 8 ASN N N 15 115.659 0.000 . 1 . . . . . 8 ASN N . 53213 1 108 . 1 . 1 8 8 ASN ND2 N 15 110.864 0.001 . 1 . . . . . 8 ASN ND2 . 53213 1 109 . 1 . 1 9 9 LYS H H 1 8.027 0.003 . 1 . . . . . 9 LYS H . 53213 1 110 . 1 . 1 9 9 LYS HA H 1 4.179 0.004 . 1 . . . . . 9 LYS HA . 53213 1 111 . 1 . 1 9 9 LYS HB2 H 1 2.272 0.002 . 2 . . . . . 9 LYS HB2 . 53213 1 112 . 1 . 1 9 9 LYS HB3 H 1 2.141 0.002 . 2 . . . . . 9 LYS HB3 . 53213 1 113 . 1 . 1 9 9 LYS HG2 H 1 1.620 0.004 . 1 . . . . . 9 LYS QG . 53213 1 114 . 1 . 1 9 9 LYS HG3 H 1 1.620 0.004 . 1 . . . . . 9 LYS QG . 53213 1 115 . 1 . 1 9 9 LYS HD2 H 1 1.765 0.002 . 1 . . . . . 9 LYS QD . 53213 1 116 . 1 . 1 9 9 LYS HD3 H 1 1.765 0.002 . 1 . . . . . 9 LYS QD . 53213 1 117 . 1 . 1 9 9 LYS HE2 H 1 3.099 0.000 . 1 . . . . . 9 LYS QE . 53213 1 118 . 1 . 1 9 9 LYS HE3 H 1 3.099 0.000 . 1 . . . . . 9 LYS QE . 53213 1 119 . 1 . 1 9 9 LYS CA C 13 59.282 0.000 . 1 . . . . . 9 LYS CA . 53213 1 120 . 1 . 1 9 9 LYS CB C 13 31.813 0.002 . 1 . . . . . 9 LYS CB . 53213 1 121 . 1 . 1 9 9 LYS CG C 13 24.632 0.000 . 1 . . . . . 9 LYS CG . 53213 1 122 . 1 . 1 9 9 LYS CD C 13 29.176 0.000 . 5 . . . . . 9 LYS CD . 53213 1 123 . 1 . 1 9 9 LYS CE C 13 42.292 0.000 . 1 . . . . . 9 LYS CE . 53213 1 124 . 1 . 1 9 9 LYS N N 15 122.405 0.000 . 5 . . . . . 9 LYS N . 53213 1 125 . 1 . 1 10 10 ILE H H 1 8.440 0.001 . 1 . . . . . 10 ILE H . 53213 1 126 . 1 . 1 10 10 ILE HA H 1 3.795 0.004 . 1 . . . . . 10 ILE HA . 53213 1 127 . 1 . 1 10 10 ILE HB H 1 2.140 0.001 . 1 . . . . . 10 ILE HB . 53213 1 128 . 1 . 1 10 10 ILE HG12 H 1 1.958 0.003 . 2 . . . . . 10 ILE HG12 . 53213 1 129 . 1 . 1 10 10 ILE HG13 H 1 1.175 0.003 . 2 . . . . . 10 ILE HG13 . 53213 1 130 . 1 . 1 10 10 ILE HG21 H 1 1.022 0.000 . 1 . . . . . 10 ILE QG2 . 53213 1 131 . 1 . 1 10 10 ILE HG22 H 1 1.022 0.000 . 1 . . . . . 10 ILE QG2 . 53213 1 132 . 1 . 1 10 10 ILE HG23 H 1 1.022 0.000 . 1 . . . . . 10 ILE QG2 . 53213 1 133 . 1 . 1 10 10 ILE HD11 H 1 0.921 0.002 . 1 . . . . . 10 ILE QD1 . 53213 1 134 . 1 . 1 10 10 ILE HD12 H 1 0.921 0.002 . 1 . . . . . 10 ILE QD1 . 53213 1 135 . 1 . 1 10 10 ILE HD13 H 1 0.921 0.002 . 1 . . . . . 10 ILE QD1 . 53213 1 136 . 1 . 1 10 10 ILE CA C 13 66.008 0.000 . 5 . . . . . 10 ILE CA . 53213 1 137 . 1 . 1 10 10 ILE CB C 13 38.092 0.000 . 1 . . . . . 10 ILE CB . 53213 1 138 . 1 . 1 10 10 ILE CG1 C 13 28.749 0.009 . 1 . . . . . 10 ILE CG1 . 53213 1 139 . 1 . 1 10 10 ILE CG2 C 13 16.795 0.000 . 5 . . . . . 10 ILE CG2 . 53213 1 140 . 1 . 1 10 10 ILE CD1 C 13 12.661 0.000 . 5 . . . . . 10 ILE CD1 . 53213 1 141 . 1 . 1 10 10 ILE N N 15 121.848 0.000 . 1 . . . . . 10 ILE N . 53213 1 142 . 1 . 1 11 11 ILE H H 1 8.746 0.001 . 1 . . . . . 11 ILE H . 53213 1 143 . 1 . 1 11 11 ILE HA H 1 3.832 0.003 . 1 . . . . . 11 ILE HA . 53213 1 144 . 1 . 1 11 11 ILE HB H 1 2.053 0.005 . 1 . . . . . 11 ILE HB . 53213 1 145 . 1 . 1 11 11 ILE HG12 H 1 1.859 0.003 . 2 . . . . . 11 ILE HG12 . 53213 1 146 . 1 . 1 11 11 ILE HG13 H 1 1.359 0.005 . 2 . . . . . 11 ILE HG13 . 53213 1 147 . 1 . 1 11 11 ILE HG21 H 1 1.028 0.001 . 1 . . . . . 11 ILE QG2 . 53213 1 148 . 1 . 1 11 11 ILE HG22 H 1 1.028 0.001 . 1 . . . . . 11 ILE QG2 . 53213 1 149 . 1 . 1 11 11 ILE HG23 H 1 1.028 0.001 . 1 . . . . . 11 ILE QG2 . 53213 1 150 . 1 . 1 11 11 ILE HD11 H 1 0.924 0.001 . 1 . . . . . 11 ILE QD1 . 53213 1 151 . 1 . 1 11 11 ILE HD12 H 1 0.924 0.001 . 1 . . . . . 11 ILE QD1 . 53213 1 152 . 1 . 1 11 11 ILE HD13 H 1 0.924 0.001 . 1 . . . . . 11 ILE QD1 . 53213 1 153 . 1 . 1 11 11 ILE CA C 13 65.176 0.000 . 1 . . . . . 11 ILE CA . 53213 1 154 . 1 . 1 11 11 ILE CB C 13 37.411 0.000 . 1 . . . . . 11 ILE CB . 53213 1 155 . 1 . 1 11 11 ILE CG1 C 13 28.663 0.003 . 1 . . . . . 11 ILE CG1 . 53213 1 156 . 1 . 1 11 11 ILE CG2 C 13 16.317 0.000 . 1 . . . . . 11 ILE CG2 . 53213 1 157 . 1 . 1 11 11 ILE CD1 C 13 11.976 0.000 . 1 . . . . . 11 ILE CD1 . 53213 1 158 . 1 . 1 11 11 ILE N N 15 118.609 0.000 . 1 . . . . . 11 ILE N . 53213 1 159 . 1 . 1 12 12 SER H H 1 8.223 0.003 . 1 . . . . . 12 SER H . 53213 1 160 . 1 . 1 12 12 SER HA H 1 4.240 0.005 . 1 . . . . . 12 SER HA . 53213 1 161 . 1 . 1 12 12 SER HB2 H 1 4.217 0.004 . 2 . . . . . 12 SER HB2 . 53213 1 162 . 1 . 1 12 12 SER HB3 H 1 4.092 0.001 . 2 . . . . . 12 SER HB3 . 53213 1 163 . 1 . 1 12 12 SER CA C 13 62.682 0.000 . 1 . . . . . 12 SER CA . 53213 1 164 . 1 . 1 12 12 SER CB C 13 62.850 0.021 . 1 . . . . . 12 SER CB . 53213 1 165 . 1 . 1 12 12 SER N N 15 115.001 0.000 . 1 . . . . . 12 SER N . 53213 1 166 . 1 . 1 13 13 ASP H H 1 8.341 0.003 . 1 . . . . . 13 ASP H . 53213 1 167 . 1 . 1 13 13 ASP HA H 1 4.574 0.002 . 1 . . . . . 13 ASP HA . 53213 1 168 . 1 . 1 13 13 ASP HB2 H 1 3.378 0.001 . 2 . . . . . 13 ASP HB2 . 53213 1 169 . 1 . 1 13 13 ASP HB3 H 1 2.945 0.002 . 2 . . . . . 13 ASP HB3 . 53213 1 170 . 1 . 1 13 13 ASP CA C 13 56.341 0.000 . 1 . . . . . 13 ASP CA . 53213 1 171 . 1 . 1 13 13 ASP CB C 13 37.861 0.006 . 1 . . . . . 13 ASP CB . 53213 1 172 . 1 . 1 13 13 ASP N N 15 121.988 0.000 . 1 . . . . . 13 ASP N . 53213 1 173 . 1 . 1 14 14 ILE H H 1 8.532 0.002 . 1 . . . . . 14 ILE H . 53213 1 174 . 1 . 1 14 14 ILE HA H 1 3.769 0.001 . 1 . . . . . 14 ILE HA . 53213 1 175 . 1 . 1 14 14 ILE HB H 1 2.145 0.002 . 1 . . . . . 14 ILE HB . 53213 1 176 . 1 . 1 14 14 ILE HG12 H 1 1.993 0.003 . 2 . . . . . 14 ILE HG12 . 53213 1 177 . 1 . 1 14 14 ILE HG13 H 1 1.166 0.002 . 2 . . . . . 14 ILE HG13 . 53213 1 178 . 1 . 1 14 14 ILE HG21 H 1 1.017 0.003 . 1 . . . . . 14 ILE QG2 . 53213 1 179 . 1 . 1 14 14 ILE HG22 H 1 1.017 0.003 . 1 . . . . . 14 ILE QG2 . 53213 1 180 . 1 . 1 14 14 ILE HG23 H 1 1.017 0.003 . 1 . . . . . 14 ILE QG2 . 53213 1 181 . 1 . 1 14 14 ILE HD11 H 1 0.933 0.004 . 1 . . . . . 14 ILE QD1 . 53213 1 182 . 1 . 1 14 14 ILE HD12 H 1 0.933 0.004 . 1 . . . . . 14 ILE QD1 . 53213 1 183 . 1 . 1 14 14 ILE HD13 H 1 0.933 0.004 . 1 . . . . . 14 ILE QD1 . 53213 1 184 . 1 . 1 14 14 ILE CA C 13 65.945 0.000 . 1 . . . . . 14 ILE CA . 53213 1 185 . 1 . 1 14 14 ILE CB C 13 38.082 0.000 . 1 . . . . . 14 ILE CB . 53213 1 186 . 1 . 1 14 14 ILE CG1 C 13 28.819 0.004 . 1 . . . . . 14 ILE CG1 . 53213 1 187 . 1 . 1 14 14 ILE CG2 C 13 16.345 0.000 . 5 . . . . . 14 ILE CG2 . 53213 1 188 . 1 . 1 14 14 ILE CD1 C 13 12.087 0.000 . 5 . . . . . 14 ILE CD1 . 53213 1 189 . 1 . 1 14 14 ILE N N 15 122.539 0.000 . 1 . . . . . 14 ILE N . 53213 1 190 . 1 . 1 15 15 LYS H H 1 8.692 0.001 . 1 . . . . . 15 LYS H . 53213 1 191 . 1 . 1 15 15 LYS HA H 1 3.991 0.002 . 1 . . . . . 15 LYS HA . 53213 1 192 . 1 . 1 15 15 LYS HB2 H 1 2.076 0.002 . 2 . . . . . 15 LYS HB2 . 53213 1 193 . 1 . 1 15 15 LYS HB3 H 1 1.976 0.001 . 2 . . . . . 15 LYS HB3 . 53213 1 194 . 1 . 1 15 15 LYS HG2 H 1 1.863 0.004 . 2 . . . . . 15 LYS HG2 . 53213 1 195 . 1 . 1 15 15 LYS HG3 H 1 1.474 0.002 . 2 . . . . . 15 LYS HG3 . 53213 1 196 . 1 . 1 15 15 LYS HD2 H 1 1.765 0.000 . 1 . . . . . 15 LYS QD . 53213 1 197 . 1 . 1 15 15 LYS HD3 H 1 1.765 0.000 . 1 . . . . . 15 LYS QD . 53213 1 198 . 1 . 1 15 15 LYS HE2 H 1 2.994 0.002 . 1 . . . . . 15 LYS QE . 53213 1 199 . 1 . 1 15 15 LYS HE3 H 1 2.994 0.002 . 1 . . . . . 15 LYS QE . 53213 1 200 . 1 . 1 15 15 LYS HZ1 H 1 7.662 0.000 . 1 . . . . . 15 LYS QZ . 53213 1 201 . 1 . 1 15 15 LYS HZ2 H 1 7.662 0.000 . 1 . . . . . 15 LYS QZ . 53213 1 202 . 1 . 1 15 15 LYS HZ3 H 1 7.662 0.000 . 1 . . . . . 15 LYS QZ . 53213 1 203 . 1 . 1 15 15 LYS CA C 13 60.659 0.000 . 1 . . . . . 15 LYS CA . 53213 1 204 . 1 . 1 15 15 LYS CB C 13 32.383 0.005 . 1 . . . . . 15 LYS CB . 53213 1 205 . 1 . 1 15 15 LYS CG C 13 25.864 0.005 . 1 . . . . . 15 LYS CG . 53213 1 206 . 1 . 1 15 15 LYS CD C 13 29.822 0.000 . 5 . . . . . 15 LYS CD . 53213 1 207 . 1 . 1 15 15 LYS CE C 13 42.037 0.000 . 1 . . . . . 15 LYS CE . 53213 1 208 . 1 . 1 15 15 LYS N N 15 118.681 0.000 . 1 . . . . . 15 LYS N . 53213 1 209 . 1 . 1 16 16 GLU H H 1 8.080 0.001 . 1 . . . . . 16 GLU H . 53213 1 210 . 1 . 1 16 16 GLU HA H 1 4.160 0.004 . 1 . . . . . 16 GLU HA . 53213 1 211 . 1 . 1 16 16 GLU HB2 H 1 2.373 0.002 . 2 . . . . . 16 GLU HB2 . 53213 1 212 . 1 . 1 16 16 GLU HB3 H 1 2.281 0.003 . 2 . . . . . 16 GLU HB3 . 53213 1 213 . 1 . 1 16 16 GLU HG2 H 1 2.775 0.002 . 2 . . . . . 16 GLU HG2 . 53213 1 214 . 1 . 1 16 16 GLU HG3 H 1 2.595 0.001 . 2 . . . . . 16 GLU HG3 . 53213 1 215 . 1 . 1 16 16 GLU CA C 13 58.766 0.000 . 1 . . . . . 16 GLU CA . 53213 1 216 . 1 . 1 16 16 GLU CB C 13 27.959 0.003 . 1 . . . . . 16 GLU CB . 53213 1 217 . 1 . 1 16 16 GLU CG C 13 33.085 0.006 . 1 . . . . . 16 GLU CG . 53213 1 218 . 1 . 1 16 16 GLU N N 15 116.854 0.000 . 1 . . . . . 16 GLU N . 53213 1 219 . 1 . 1 17 17 LYS H H 1 7.987 0.003 . 1 . . . . . 17 LYS H . 53213 1 220 . 1 . 1 17 17 LYS HA H 1 4.126 0.003 . 1 . . . . . 17 LYS HA . 53213 1 221 . 1 . 1 17 17 LYS HB2 H 1 2.161 0.001 . 2 . . . . . 17 LYS HB2 . 53213 1 222 . 1 . 1 17 17 LYS HB3 H 1 2.091 0.002 . 2 . . . . . 17 LYS HB3 . 53213 1 223 . 1 . 1 17 17 LYS HG2 H 1 1.739 0.000 . 2 . . . . . 17 LYS HG2 . 53213 1 224 . 1 . 1 17 17 LYS HG3 H 1 1.549 0.001 . 2 . . . . . 17 LYS HG3 . 53213 1 225 . 1 . 1 17 17 LYS HD2 H 1 1.757 0.000 . 1 . . . . . 17 LYS QD . 53213 1 226 . 1 . 1 17 17 LYS HD3 H 1 1.757 0.000 . 1 . . . . . 17 LYS QD . 53213 1 227 . 1 . 1 17 17 LYS HE2 H 1 3.068 0.000 . 1 . . . . . 17 LYS QE . 53213 1 228 . 1 . 1 17 17 LYS HE3 H 1 3.068 0.000 . 1 . . . . . 17 LYS QE . 53213 1 229 . 1 . 1 17 17 LYS CA C 13 59.481 0.000 . 1 . . . . . 17 LYS CA . 53213 1 230 . 1 . 1 17 17 LYS CB C 13 32.340 0.004 . 1 . . . . . 17 LYS CB . 53213 1 231 . 1 . 1 17 17 LYS CG C 13 25.176 0.032 . 1 . . . . . 17 LYS CG . 53213 1 232 . 1 . 1 17 17 LYS CD C 13 29.810 0.000 . 5 . . . . . 17 LYS CD . 53213 1 233 . 1 . 1 17 17 LYS CE C 13 42.223 0.000 . 1 . . . . . 17 LYS CE . 53213 1 234 . 1 . 1 17 17 LYS N N 15 119.789 0.000 . 1 . . . . . 17 LYS N . 53213 1 235 . 1 . 1 18 18 ILE H H 1 8.394 0.002 . 1 . . . . . 18 ILE H . 53213 1 236 . 1 . 1 18 18 ILE HA H 1 3.852 0.004 . 1 . . . . . 18 ILE HA . 53213 1 237 . 1 . 1 18 18 ILE HB H 1 2.020 0.005 . 1 . . . . . 18 ILE HB . 53213 1 238 . 1 . 1 18 18 ILE HG12 H 1 1.839 0.003 . 2 . . . . . 18 ILE HG12 . 53213 1 239 . 1 . 1 18 18 ILE HG13 H 1 1.238 0.002 . 2 . . . . . 18 ILE HG13 . 53213 1 240 . 1 . 1 18 18 ILE HG21 H 1 0.998 0.001 . 1 . . . . . 18 ILE QG2 . 53213 1 241 . 1 . 1 18 18 ILE HG22 H 1 0.998 0.001 . 1 . . . . . 18 ILE QG2 . 53213 1 242 . 1 . 1 18 18 ILE HG23 H 1 0.998 0.001 . 1 . . . . . 18 ILE QG2 . 53213 1 243 . 1 . 1 18 18 ILE HD11 H 1 0.906 0.001 . 5 . . . . . 18 ILE QD1 . 53213 1 244 . 1 . 1 18 18 ILE HD12 H 1 0.906 0.001 . 5 . . . . . 18 ILE QD1 . 53213 1 245 . 1 . 1 18 18 ILE HD13 H 1 0.906 0.001 . 5 . . . . . 18 ILE QD1 . 53213 1 246 . 1 . 1 18 18 ILE CA C 13 64.804 0.000 . 1 . . . . . 18 ILE CA . 53213 1 247 . 1 . 1 18 18 ILE CB C 13 38.194 0.000 . 1 . . . . . 18 ILE CB . 53213 1 248 . 1 . 1 18 18 ILE CG1 C 13 28.405 0.009 . 1 . . . . . 18 ILE CG1 . 53213 1 249 . 1 . 1 18 18 ILE CG2 C 13 16.581 0.000 . 1 . . . . . 18 ILE CG2 . 53213 1 250 . 1 . 1 18 18 ILE CD1 C 13 11.868 0.000 . 1 . . . . . 18 ILE CD1 . 53213 1 251 . 1 . 1 18 18 ILE N N 15 119.511 0.000 . 1 . . . . . 18 ILE N . 53213 1 252 . 1 . 1 19 19 ALA H H 1 8.211 0.001 . 1 . . . . . 19 ALA H . 53213 1 253 . 1 . 1 19 19 ALA HA H 1 4.165 0.004 . 1 . . . . . 19 ALA HA . 53213 1 254 . 1 . 1 19 19 ALA HB1 H 1 1.590 0.002 . 1 . . . . . 19 ALA HB# . 53213 1 255 . 1 . 1 19 19 ALA HB2 H 1 1.590 0.002 . 1 . . . . . 19 ALA HB# . 53213 1 256 . 1 . 1 19 19 ALA HB3 H 1 1.590 0.002 . 1 . . . . . 19 ALA HB# . 53213 1 257 . 1 . 1 19 19 ALA CA C 13 54.818 0.000 . 1 . . . . . 19 ALA CA . 53213 1 258 . 1 . 1 19 19 ALA CB C 13 18.002 0.000 . 1 . . . . . 19 ALA CB . 53213 1 259 . 1 . 1 19 19 ALA N N 15 120.868 0.000 . 1 . . . . . 19 ALA N . 53213 1 260 . 1 . 1 20 20 LYS H H 1 7.790 0.002 . 1 . . . . . 20 LYS H . 53213 1 261 . 1 . 1 20 20 LYS HA H 1 4.297 0.002 . 1 . . . . . 20 LYS HA . 53213 1 262 . 1 . 1 20 20 LYS HB2 H 1 2.032 0.002 . 1 . . . . . 20 LYS QB . 53213 1 263 . 1 . 1 20 20 LYS HB3 H 1 2.032 0.002 . 1 . . . . . 20 LYS QB . 53213 1 264 . 1 . 1 20 20 LYS HG2 H 1 1.719 0.001 . 1 . . . . . 20 LYS HG2 . 53213 1 265 . 1 . 1 20 20 LYS HG3 H 1 1.625 0.004 . 1 . . . . . 20 LYS HG3 . 53213 1 266 . 1 . 1 20 20 LYS HD2 H 1 1.812 0.002 . 1 . . . . . 20 LYS QD . 53213 1 267 . 1 . 1 20 20 LYS HD3 H 1 1.812 0.002 . 1 . . . . . 20 LYS QD . 53213 1 268 . 1 . 1 20 20 LYS HE2 H 1 3.099 0.001 . 1 . . . . . 20 LYS QE . 53213 1 269 . 1 . 1 20 20 LYS HE3 H 1 3.099 0.001 . 1 . . . . . 20 LYS QE . 53213 1 270 . 1 . 1 20 20 LYS CA C 13 57.168 0.000 . 1 . . . . . 20 LYS CA . 53213 1 271 . 1 . 1 20 20 LYS CB C 13 32.525 0.000 . 1 . . . . . 20 LYS CB . 53213 1 272 . 1 . 1 20 20 LYS CG C 13 25.091 0.002 . 1 . . . . . 20 LYS CG . 53213 1 273 . 1 . 1 20 20 LYS CD C 13 28.862 0.000 . 5 . . . . . 20 LYS CD . 53213 1 274 . 1 . 1 20 20 LYS CE C 13 42.292 0.000 . 1 . . . . . 20 LYS CE . 53213 1 275 . 1 . 1 20 20 LYS N N 15 115.361 0.000 . 1 . . . . . 20 LYS N . 53213 1 276 . 1 . 1 21 21 ALA H H 1 7.925 0.002 . 1 . . . . . 21 ALA H . 53213 1 277 . 1 . 1 21 21 ALA HA H 1 4.424 0.003 . 1 . . . . . 21 ALA HA . 53213 1 278 . 1 . 1 21 21 ALA HB1 H 1 1.584 0.003 . 1 . . . . . 21 ALA HB# . 53213 1 279 . 1 . 1 21 21 ALA HB2 H 1 1.584 0.003 . 1 . . . . . 21 ALA HB# . 53213 1 280 . 1 . 1 21 21 ALA HB3 H 1 1.584 0.003 . 1 . . . . . 21 ALA HB# . 53213 1 281 . 1 . 1 21 21 ALA CA C 13 53.049 0.000 . 1 . . . . . 21 ALA CA . 53213 1 282 . 1 . 1 21 21 ALA CB C 13 19.046 0.000 . 1 . . . . . 21 ALA CB . 53213 1 283 . 1 . 1 21 21 ALA N N 15 121.933 0.000 . 1 . . . . . 21 ALA N . 53213 1 284 . 1 . 1 22 22 LEU H H 1 7.766 0.001 . 1 . . . . . 22 LEU H . 53213 1 285 . 1 . 1 22 22 LEU HA H 1 4.475 0.003 . 1 . . . . . 22 LEU HA . 53213 1 286 . 1 . 1 22 22 LEU HB2 H 1 1.871 0.005 . 2 . . . . . 22 LEU HB2 . 53213 1 287 . 1 . 1 22 22 LEU HB3 H 1 1.721 0.003 . 2 . . . . . 22 LEU HB3 . 53213 1 288 . 1 . 1 22 22 LEU HG H 1 1.901 0.002 . 1 . . . . . 22 LEU HG . 53213 1 289 . 1 . 1 22 22 LEU HD11 H 1 0.987 0.004 . 2 . . . . . 22 LEU QD1 . 53213 1 290 . 1 . 1 22 22 LEU HD12 H 1 0.987 0.004 . 2 . . . . . 22 LEU QD1 . 53213 1 291 . 1 . 1 22 22 LEU HD13 H 1 0.987 0.004 . 2 . . . . . 22 LEU QD1 . 53213 1 292 . 1 . 1 22 22 LEU HD21 H 1 0.950 0.001 . 2 . . . . . 22 LEU QD2 . 53213 1 293 . 1 . 1 22 22 LEU HD22 H 1 0.950 0.001 . 2 . . . . . 22 LEU QD2 . 53213 1 294 . 1 . 1 22 22 LEU HD23 H 1 0.950 0.001 . 2 . . . . . 22 LEU QD2 . 53213 1 295 . 1 . 1 22 22 LEU CA C 13 57.056 0.000 . 1 . . . . . 22 LEU CA . 53213 1 296 . 1 . 1 22 22 LEU CB C 13 42.190 0.003 . 1 . . . . . 22 LEU CB . 53213 1 297 . 1 . 1 22 22 LEU CG C 13 26.651 0.000 . 1 . . . . . 22 LEU CG . 53213 1 298 . 1 . 1 22 22 LEU CD1 C 13 24.553 0.000 . 2 . . . . . 22 LEU CD1 . 53213 1 299 . 1 . 1 22 22 LEU CD2 C 13 22.338 0.000 . 2 . . . . . 22 LEU CD2 . 53213 1 300 . 1 . 1 22 22 LEU N N 15 119.230 0.000 . 1 . . . . . 22 LEU N . 53213 1 stop_ save_