################################### # 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 25877 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25877 1 2 '2D 1H-13C HSQC' . . . 25877 1 3 '2D 1H-1H TOCSY' . . . 25877 1 5 '3D CBCA(CO)NH' . . . 25877 1 6 '3D C(CO)NH' . . . 25877 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 TRP HA H 1 4.708 0.000 . 1 . . . A 2 TRP HA . 25877 1 2 . 1 1 2 2 TRP HB2 H 1 3.288 0.000 . 1 . . . A 2 TRP HB2 . 25877 1 3 . 1 1 2 2 TRP HB3 H 1 3.288 0.000 . 1 . . . A 2 TRP HB3 . 25877 1 4 . 1 1 2 2 TRP HD1 H 1 7.140 0.000 . 1 . . . A 2 TRP HD1 . 25877 1 5 . 1 1 2 2 TRP HE1 H 1 10.120 0.000 . 1 . . . A 2 TRP HE1 . 25877 1 6 . 1 1 2 2 TRP HE3 H 1 7.320 0.000 . 1 . . . A 2 TRP HE3 . 25877 1 7 . 1 1 2 2 TRP HZ2 H 1 7.280 0.000 . 1 . . . A 2 TRP HZ2 . 25877 1 8 . 1 1 2 2 TRP HZ3 H 1 6.860 0.000 . 1 . . . A 2 TRP HZ3 . 25877 1 9 . 1 1 2 2 TRP HH2 H 1 6.970 0.000 . 1 . . . A 2 TRP HH2 . 25877 1 10 . 1 1 2 2 TRP CA C 13 57.773 0.000 . 1 . . . A 2 TRP CA . 25877 1 11 . 1 1 2 2 TRP CB C 13 29.428 0.000 . 1 . . . A 2 TRP CB . 25877 1 12 . 1 1 2 2 TRP NE1 N 15 129.548 0.000 . 1 . . . A 2 TRP NE1 . 25877 1 13 . 1 1 3 3 LEU H H 1 8.017 0.000 . 1 . . . A 3 LEU H . 25877 1 14 . 1 1 3 3 LEU HA H 1 4.217 0.000 . 1 . . . A 3 LEU HA . 25877 1 15 . 1 1 3 3 LEU HB2 H 1 1.454 0.000 . 1 . . . A 3 LEU HB2 . 25877 1 16 . 1 1 3 3 LEU HB3 H 1 1.454 0.000 . 1 . . . A 3 LEU HB3 . 25877 1 17 . 1 1 3 3 LEU HG H 1 1.373 0.000 . 1 . . . A 3 LEU HG . 25877 1 18 . 1 1 3 3 LEU HD11 H 1 0.837 0.000 . 1 . . . A 3 LEU HD11 . 25877 1 19 . 1 1 3 3 LEU HD12 H 1 0.837 0.000 . 1 . . . A 3 LEU HD12 . 25877 1 20 . 1 1 3 3 LEU HD13 H 1 0.837 0.000 . 1 . . . A 3 LEU HD13 . 25877 1 21 . 1 1 3 3 LEU HD21 H 1 0.769 0.000 . 1 . . . A 3 LEU HD21 . 25877 1 22 . 1 1 3 3 LEU HD22 H 1 0.769 0.000 . 1 . . . A 3 LEU HD22 . 25877 1 23 . 1 1 3 3 LEU HD23 H 1 0.769 0.000 . 1 . . . A 3 LEU HD23 . 25877 1 24 . 1 1 3 3 LEU CA C 13 55.161 0.000 . 1 . . . A 3 LEU CA . 25877 1 25 . 1 1 3 3 LEU CB C 13 42.595 0.000 . 1 . . . A 3 LEU CB . 25877 1 26 . 1 1 3 3 LEU CG C 13 26.705 0.000 . 1 . . . A 3 LEU CG . 25877 1 27 . 1 1 3 3 LEU CD1 C 13 24.720 0.000 . 1 . . . A 3 LEU CD1 . 25877 1 28 . 1 1 3 3 LEU CD2 C 13 23.598 0.000 . 1 . . . A 3 LEU CD2 . 25877 1 29 . 1 1 3 3 LEU N N 15 124.271 0.000 . 1 . . . A 3 LEU N . 25877 1 30 . 1 1 4 4 SER H H 1 8.069 0.000 . 1 . . . A 4 SER H . 25877 1 31 . 1 1 4 4 SER HA H 1 4.384 0.000 . 1 . . . A 4 SER HA . 25877 1 32 . 1 1 4 4 SER HB2 H 1 3.795 0.000 . 1 . . . A 4 SER HB2 . 25877 1 33 . 1 1 4 4 SER HB3 H 1 3.795 0.000 . 1 . . . A 4 SER HB3 . 25877 1 34 . 1 1 4 4 SER CA C 13 58.722 0.000 . 1 . . . A 4 SER CA . 25877 1 35 . 1 1 4 4 SER CB C 13 63.644 0.000 . 1 . . . A 4 SER CB . 25877 1 36 . 1 1 4 4 SER N N 15 116.777 0.000 . 1 . . . A 4 SER N . 25877 1 37 . 1 1 5 5 LYS H H 1 8.384 0.000 . 1 . . . A 5 LYS H . 25877 1 38 . 1 1 5 5 LYS HA H 1 4.265 0.000 . 1 . . . A 5 LYS HA . 25877 1 39 . 1 1 5 5 LYS HB2 H 1 1.747 0.000 . 1 . . . A 5 LYS HB2 . 25877 1 40 . 1 1 5 5 LYS HB3 H 1 1.786 0.000 . 1 . . . A 5 LYS HB3 . 25877 1 41 . 1 1 5 5 LYS HG2 H 1 1.400 0.000 . 1 . . . A 5 LYS HG2 . 25877 1 42 . 1 1 5 5 LYS HG3 H 1 1.451 0.000 . 1 . . . A 5 LYS HG3 . 25877 1 43 . 1 1 5 5 LYS HD2 H 1 1.666 0.000 . 1 . . . A 5 LYS HD2 . 25877 1 44 . 1 1 5 5 LYS HD3 H 1 1.666 0.000 . 1 . . . A 5 LYS HD3 . 25877 1 45 . 1 1 5 5 LYS HE2 H 1 2.979 0.000 . 1 . . . A 5 LYS HE2 . 25877 1 46 . 1 1 5 5 LYS HE3 H 1 2.979 0.000 . 1 . . . A 5 LYS HE3 . 25877 1 47 . 1 1 5 5 LYS CA C 13 56.433 0.000 . 1 . . . A 5 LYS CA . 25877 1 48 . 1 1 5 5 LYS CB C 13 32.944 0.042 . 2 . . . A 5 LYS CB . 25877 1 49 . 1 1 5 5 LYS CG C 13 24.752 0.008 . 2 . . . A 5 LYS CG . 25877 1 50 . 1 1 5 5 LYS CD C 13 29.053 0.000 . 1 . . . A 5 LYS CD . 25877 1 51 . 1 1 5 5 LYS CE C 13 42.111 0.000 . 1 . . . A 5 LYS CE . 25877 1 52 . 1 1 5 5 LYS N N 15 123.438 0.000 . 1 . . . A 5 LYS N . 25877 1 53 . 1 1 6 6 THR H H 1 8.012 0.000 . 1 . . . A 6 THR H . 25877 1 54 . 1 1 6 6 THR HA H 1 4.271 0.000 . 1 . . . A 6 THR HA . 25877 1 55 . 1 1 6 6 THR HB H 1 4.175 0.000 . 1 . . . A 6 THR HB . 25877 1 56 . 1 1 6 6 THR HG21 H 1 1.179 0.000 . 1 . . . A 6 THR HG21 . 25877 1 57 . 1 1 6 6 THR HG22 H 1 1.179 0.000 . 1 . . . A 6 THR HG22 . 25877 1 58 . 1 1 6 6 THR HG23 H 1 1.179 0.000 . 1 . . . A 6 THR HG23 . 25877 1 59 . 1 1 6 6 THR CA C 13 61.932 0.000 . 1 . . . A 6 THR CA . 25877 1 60 . 1 1 6 6 THR CB C 13 69.714 0.000 . 1 . . . A 6 THR CB . 25877 1 61 . 1 1 6 6 THR CG2 C 13 21.579 0.000 . 1 . . . A 6 THR CG2 . 25877 1 62 . 1 1 6 6 THR N N 15 114.457 0.000 . 1 . . . A 6 THR N . 25877 1 63 . 1 1 7 7 ALA H H 1 8.190 0.000 . 1 . . . A 7 ALA H . 25877 1 64 . 1 1 7 7 ALA HA H 1 4.344 0.000 . 1 . . . A 7 ALA HA . 25877 1 65 . 1 1 7 7 ALA HB1 H 1 1.382 0.000 . 1 . . . A 7 ALA HB1 . 25877 1 66 . 1 1 7 7 ALA HB2 H 1 1.382 0.000 . 1 . . . A 7 ALA HB2 . 25877 1 67 . 1 1 7 7 ALA HB3 H 1 1.382 0.000 . 1 . . . A 7 ALA HB3 . 25877 1 68 . 1 1 7 7 ALA CA C 13 52.428 0.000 . 1 . . . A 7 ALA CA . 25877 1 69 . 1 1 7 7 ALA CB C 13 19.240 0.000 . 1 . . . A 7 ALA CB . 25877 1 70 . 1 1 7 7 ALA N N 15 126.921 0.000 . 1 . . . A 7 ALA N . 25877 1 71 . 1 1 8 8 LYS H H 1 8.248 0.000 . 1 . . . A 8 LYS H . 25877 1 72 . 1 1 8 8 LYS HA H 1 4.265 0.000 . 1 . . . A 8 LYS HA . 25877 1 73 . 1 1 8 8 LYS HB2 H 1 1.747 0.000 . 1 . . . A 8 LYS HB2 . 25877 1 74 . 1 1 8 8 LYS HB3 H 1 1.789 0.000 . 1 . . . A 8 LYS HB3 . 25877 1 75 . 1 1 8 8 LYS HG2 H 1 1.400 0.000 . 1 . . . A 8 LYS HG2 . 25877 1 76 . 1 1 8 8 LYS HG3 H 1 1.451 0.000 . 1 . . . A 8 LYS HG3 . 25877 1 77 . 1 1 8 8 LYS HD2 H 1 1.666 0.000 . 1 . . . A 8 LYS HD2 . 25877 1 78 . 1 1 8 8 LYS HD3 H 1 1.666 0.000 . 1 . . . A 8 LYS HD3 . 25877 1 79 . 1 1 8 8 LYS HE2 H 1 2.978 0.000 . 1 . . . A 8 LYS HE2 . 25877 1 80 . 1 1 8 8 LYS HE3 H 1 2.978 0.000 . 1 . . . A 8 LYS HE3 . 25877 1 81 . 1 1 8 8 LYS CA C 13 56.433 0.000 . 1 . . . A 8 LYS CA . 25877 1 82 . 1 1 8 8 LYS CB C 13 32.935 0.042 . 2 . . . A 8 LYS CB . 25877 1 83 . 1 1 8 8 LYS CG C 13 24.756 0.012 . 2 . . . A 8 LYS CG . 25877 1 84 . 1 1 8 8 LYS CD C 13 29.020 0.000 . 1 . . . A 8 LYS CD . 25877 1 85 . 1 1 8 8 LYS CE C 13 42.103 0.000 . 1 . . . A 8 LYS CE . 25877 1 86 . 1 1 8 8 LYS N N 15 121.357 0.000 . 1 . . . A 8 LYS N . 25877 1 87 . 1 1 9 9 LYS H H 1 8.306 0.000 . 1 . . . A 9 LYS H . 25877 1 88 . 1 1 9 9 LYS HA H 1 4.265 0.000 . 1 . . . A 9 LYS HA . 25877 1 89 . 1 1 9 9 LYS HB2 H 1 1.749 0.000 . 1 . . . A 9 LYS HB2 . 25877 1 90 . 1 1 9 9 LYS HB3 H 1 1.785 0.000 . 1 . . . A 9 LYS HB3 . 25877 1 91 . 1 1 9 9 LYS HG2 H 1 1.399 0.000 . 1 . . . A 9 LYS HG2 . 25877 1 92 . 1 1 9 9 LYS HG3 H 1 1.449 0.000 . 1 . . . A 9 LYS HG3 . 25877 1 93 . 1 1 9 9 LYS HD2 H 1 1.666 0.000 . 1 . . . A 9 LYS HD2 . 25877 1 94 . 1 1 9 9 LYS HD3 H 1 1.666 0.000 . 1 . . . A 9 LYS HD3 . 25877 1 95 . 1 1 9 9 LYS HE2 H 1 2.978 0.000 . 1 . . . A 9 LYS HE2 . 25877 1 96 . 1 1 9 9 LYS HE3 H 1 2.978 0.000 . 1 . . . A 9 LYS HE3 . 25877 1 97 . 1 1 9 9 LYS CA C 13 56.433 0.000 . 1 . . . A 9 LYS CA . 25877 1 98 . 1 1 9 9 LYS CB C 13 32.948 0.037 . 2 . . . A 9 LYS CB . 25877 1 99 . 1 1 9 9 LYS CG C 13 24.748 0.021 . 2 . . . A 9 LYS CG . 25877 1 100 . 1 1 9 9 LYS CD C 13 29.061 0.000 . 1 . . . A 9 LYS CD . 25877 1 101 . 1 1 9 9 LYS CE C 13 42.103 0.000 . 1 . . . A 9 LYS CE . 25877 1 102 . 1 1 9 9 LYS N N 15 123.451 0.000 . 1 . . . A 9 LYS N . 25877 1 103 . 1 1 10 10 LEU H H 1 8.333 0.000 . 1 . . . A 10 LEU H . 25877 1 104 . 1 1 10 10 LEU HA H 1 4.344 0.000 . 1 . . . A 10 LEU HA . 25877 1 105 . 1 1 10 10 LEU HB2 H 1 1.563 0.000 . 1 . . . A 10 LEU HB2 . 25877 1 106 . 1 1 10 10 LEU HB3 H 1 1.632 0.000 . 1 . . . A 10 LEU HB3 . 25877 1 107 . 1 1 10 10 LEU HG H 1 1.471 0.000 . 1 . . . A 10 LEU HG . 25877 1 108 . 1 1 10 10 LEU HD11 H 1 0.919 0.000 . 1 . . . A 10 LEU HD11 . 25877 1 109 . 1 1 10 10 LEU HD12 H 1 0.919 0.000 . 1 . . . A 10 LEU HD12 . 25877 1 110 . 1 1 10 10 LEU HD13 H 1 0.919 0.000 . 1 . . . A 10 LEU HD13 . 25877 1 111 . 1 1 10 10 LEU HD21 H 1 0.866 0.000 . 1 . . . A 10 LEU HD21 . 25877 1 112 . 1 1 10 10 LEU HD22 H 1 0.866 0.000 . 1 . . . A 10 LEU HD22 . 25877 1 113 . 1 1 10 10 LEU HD23 H 1 0.866 0.000 . 1 . . . A 10 LEU HD23 . 25877 1 114 . 1 1 10 10 LEU CA C 13 55.111 0.000 . 1 . . . A 10 LEU CA . 25877 1 115 . 1 1 10 10 LEU CB C 13 42.224 0.021 . 2 . . . A 10 LEU CB . 25877 1 116 . 1 1 10 10 LEU CG C 13 27.262 0.000 . 1 . . . A 10 LEU CG . 25877 1 117 . 1 1 10 10 LEU CD1 C 13 24.829 0.000 . 1 . . . A 10 LEU CD1 . 25877 1 118 . 1 1 10 10 LEU CD2 C 13 23.512 0.000 . 1 . . . A 10 LEU CD2 . 25877 1 119 . 1 1 10 10 LEU N N 15 124.445 0.000 . 1 . . . A 10 LEU N . 25877 1 120 . 1 1 11 11 GLU H H 1 8.443 0.000 . 1 . . . A 11 GLU H . 25877 1 121 . 1 1 11 11 GLU HA H 1 4.286 0.000 . 1 . . . A 11 GLU HA . 25877 1 122 . 1 1 11 11 GLU HB2 H 1 1.945 0.000 . 1 . . . A 11 GLU HB2 . 25877 1 123 . 1 1 11 11 GLU HB3 H 1 2.067 0.000 . 1 . . . A 11 GLU HB3 . 25877 1 124 . 1 1 11 11 GLU HG2 H 1 2.245 0.000 . 1 . . . A 11 GLU HG2 . 25877 1 125 . 1 1 11 11 GLU HG3 H 1 2.245 0.000 . 1 . . . A 11 GLU HG3 . 25877 1 126 . 1 1 11 11 GLU CA C 13 58.417 0.000 . 1 . . . A 11 GLU CA . 25877 1 127 . 1 1 11 11 GLU CB C 13 30.397 0.007 . 2 . . . A 11 GLU CB . 25877 1 128 . 1 1 11 11 GLU CG C 13 36.121 0.000 . 1 . . . A 11 GLU CG . 25877 1 129 . 1 1 11 11 GLU N N 15 122.625 0.000 . 1 . . . A 11 GLU N . 25877 1 130 . 1 1 12 12 ASN H H 1 8.542 0.000 . 1 . . . A 12 ASN H . 25877 1 131 . 1 1 12 12 ASN HA H 1 4.770 0.000 . 1 . . . A 12 ASN HA . 25877 1 132 . 1 1 12 12 ASN HB2 H 1 2.789 0.000 . 1 . . . A 12 ASN HB2 . 25877 1 133 . 1 1 12 12 ASN HB3 H 1 2.834 0.000 . 1 . . . A 12 ASN HB3 . 25877 1 134 . 1 1 12 12 ASN CA C 13 53.552 0.000 . 1 . . . A 12 ASN CA . 25877 1 135 . 1 1 12 12 ASN CB C 13 38.839 0.015 . 2 . . . A 12 ASN CB . 25877 1 136 . 1 1 12 12 ASN N N 15 120.430 0.000 . 1 . . . A 12 ASN N . 25877 1 137 . 1 1 13 13 SER H H 1 8.333 0.000 . 1 . . . A 13 SER H . 25877 1 138 . 1 1 13 13 SER HA H 1 4.438 0.000 . 1 . . . A 13 SER HA . 25877 1 139 . 1 1 13 13 SER HB2 H 1 3.891 0.000 . 1 . . . A 13 SER HB2 . 25877 1 140 . 1 1 13 13 SER HB3 H 1 3.891 0.000 . 1 . . . A 13 SER HB3 . 25877 1 141 . 1 1 13 13 SER CA C 13 58.447 0.000 . 1 . . . A 13 SER CA . 25877 1 142 . 1 1 13 13 SER CB C 13 63.701 0.000 . 1 . . . A 13 SER CB . 25877 1 143 . 1 1 13 13 SER N N 15 116.797 0.000 . 1 . . . A 13 SER N . 25877 1 144 . 1 1 14 14 ALA H H 1 8.258 0.000 . 1 . . . A 14 ALA H . 25877 1 145 . 1 1 14 14 ALA HA H 1 4.297 0.000 . 1 . . . A 14 ALA HA . 25877 1 146 . 1 1 14 14 ALA HB1 H 1 1.401 0.000 . 1 . . . A 14 ALA HB1 . 25877 1 147 . 1 1 14 14 ALA HB2 H 1 1.401 0.000 . 1 . . . A 14 ALA HB2 . 25877 1 148 . 1 1 14 14 ALA HB3 H 1 1.401 0.000 . 1 . . . A 14 ALA HB3 . 25877 1 149 . 1 1 14 14 ALA CA C 13 52.728 0.000 . 1 . . . A 14 ALA CA . 25877 1 150 . 1 1 14 14 ALA CB C 13 18.923 0.000 . 1 . . . A 14 ALA CB . 25877 1 151 . 1 1 14 14 ALA N N 15 125.821 0.000 . 1 . . . A 14 ALA N . 25877 1 152 . 1 1 15 15 LYS H H 1 8.123 0.000 . 1 . . . A 15 LYS H . 25877 1 153 . 1 1 15 15 LYS HA H 1 4.265 0.000 . 1 . . . A 15 LYS HA . 25877 1 154 . 1 1 15 15 LYS HB2 H 1 1.746 0.000 . 1 . . . A 15 LYS HB2 . 25877 1 155 . 1 1 15 15 LYS HB3 H 1 1.785 0.000 . 1 . . . A 15 LYS HB3 . 25877 1 156 . 1 1 15 15 LYS HG2 H 1 1.399 0.000 . 1 . . . A 15 LYS HG2 . 25877 1 157 . 1 1 15 15 LYS HG3 H 1 1.449 0.000 . 1 . . . A 15 LYS HG3 . 25877 1 158 . 1 1 15 15 LYS HD2 H 1 1.667 0.000 . 1 . . . A 15 LYS HD2 . 25877 1 159 . 1 1 15 15 LYS HD3 H 1 1.667 0.000 . 1 . . . A 15 LYS HD3 . 25877 1 160 . 1 1 15 15 LYS HE2 H 1 2.978 0.000 . 1 . . . A 15 LYS HE2 . 25877 1 161 . 1 1 15 15 LYS HE3 H 1 2.978 0.000 . 1 . . . A 15 LYS HE3 . 25877 1 162 . 1 1 15 15 LYS CA C 13 56.433 0.000 . 1 . . . A 15 LYS CA . 25877 1 163 . 1 1 15 15 LYS CB C 13 32.935 0.058 . 2 . . . A 15 LYS CB . 25877 1 164 . 1 1 15 15 LYS CG C 13 24.736 0.017 . 2 . . . A 15 LYS CG . 25877 1 165 . 1 1 15 15 LYS CD C 13 29.061 0.000 . 1 . . . A 15 LYS CD . 25877 1 166 . 1 1 15 15 LYS CE C 13 42.136 0.000 . 1 . . . A 15 LYS CE . 25877 1 167 . 1 1 15 15 LYS N N 15 120.251 0.000 . 1 . . . A 15 LYS N . 25877 1 168 . 1 1 16 16 LYS H H 1 8.215 0.000 . 1 . . . A 16 LYS H . 25877 1 169 . 1 1 16 16 LYS HA H 1 4.265 0.000 . 1 . . . A 16 LYS HA . 25877 1 170 . 1 1 16 16 LYS HB2 H 1 1.745 0.000 . 1 . . . A 16 LYS HB2 . 25877 1 171 . 1 1 16 16 LYS HB3 H 1 1.788 0.000 . 1 . . . A 16 LYS HB3 . 25877 1 172 . 1 1 16 16 LYS HG2 H 1 1.400 0.000 . 1 . . . A 16 LYS HG2 . 25877 1 173 . 1 1 16 16 LYS HG3 H 1 1.451 0.000 . 1 . . . A 16 LYS HG3 . 25877 1 174 . 1 1 16 16 LYS HD2 H 1 1.666 0.000 . 1 . . . A 16 LYS HD2 . 25877 1 175 . 1 1 16 16 LYS HD3 H 1 1.666 0.000 . 1 . . . A 16 LYS HD3 . 25877 1 176 . 1 1 16 16 LYS HE2 H 1 2.979 0.000 . 1 . . . A 16 LYS HE2 . 25877 1 177 . 1 1 16 16 LYS HE3 H 1 2.979 0.000 . 1 . . . A 16 LYS HE3 . 25877 1 178 . 1 1 16 16 LYS CA C 13 56.433 0.000 . 1 . . . A 16 LYS CA . 25877 1 179 . 1 1 16 16 LYS CB C 13 32.944 0.033 . 2 . . . A 16 LYS CB . 25877 1 180 . 1 1 16 16 LYS CG C 13 24.736 0.017 . 2 . . . A 16 LYS CG . 25877 1 181 . 1 1 16 16 LYS CD C 13 29.053 0.000 . 1 . . . A 16 LYS CD . 25877 1 182 . 1 1 16 16 LYS CE C 13 42.111 0.000 . 1 . . . A 16 LYS CE . 25877 1 183 . 1 1 16 16 LYS N N 15 122.812 0.000 . 1 . . . A 16 LYS N . 25877 1 184 . 1 1 17 17 ARG H H 1 8.393 0.000 . 1 . . . A 17 ARG H . 25877 1 185 . 1 1 17 17 ARG HA H 1 4.315 0.000 . 1 . . . A 17 ARG HA . 25877 1 186 . 1 1 17 17 ARG HB2 H 1 1.763 0.000 . 1 . . . A 17 ARG HB2 . 25877 1 187 . 1 1 17 17 ARG HB3 H 1 1.828 0.000 . 1 . . . A 17 ARG HB3 . 25877 1 188 . 1 1 17 17 ARG HG2 H 1 1.616 0.000 . 1 . . . A 17 ARG HG2 . 25877 1 189 . 1 1 17 17 ARG HG3 H 1 1.616 0.000 . 1 . . . A 17 ARG HG3 . 25877 1 190 . 1 1 17 17 ARG HD2 H 1 3.194 0.000 . 1 . . . A 17 ARG HD2 . 25877 1 191 . 1 1 17 17 ARG HD3 H 1 3.194 0.000 . 1 . . . A 17 ARG HD3 . 25877 1 192 . 1 1 17 17 ARG CA C 13 56.807 0.000 . 1 . . . A 17 ARG CA . 25877 1 193 . 1 1 17 17 ARG CB C 13 30.788 0.042 . 2 . . . A 17 ARG CB . 25877 1 194 . 1 1 17 17 ARG CG C 13 27.032 0.000 . 1 . . . A 17 ARG CG . 25877 1 195 . 1 1 17 17 ARG CD C 13 43.403 0.000 . 1 . . . A 17 ARG CD . 25877 1 196 . 1 1 17 17 ARG N N 15 123.095 0.000 . 1 . . . A 17 ARG N . 25877 1 197 . 1 1 18 18 ILE H H 1 8.256 0.000 . 1 . . . A 18 ILE H . 25877 1 198 . 1 1 18 18 ILE HA H 1 4.169 0.000 . 1 . . . A 18 ILE HA . 25877 1 199 . 1 1 18 18 ILE HB H 1 1.842 0.000 . 1 . . . A 18 ILE HB . 25877 1 200 . 1 1 18 18 ILE HG12 H 1 1.183 0.000 . 1 . . . A 18 ILE HG12 . 25877 1 201 . 1 1 18 18 ILE HG13 H 1 1.183 0.000 . 1 . . . A 18 ILE HG13 . 25877 1 202 . 1 1 18 18 ILE HG21 H 1 0.902 0.000 . 1 . . . A 18 ILE HG21 . 25877 1 203 . 1 1 18 18 ILE HG22 H 1 0.902 0.000 . 1 . . . A 18 ILE HG22 . 25877 1 204 . 1 1 18 18 ILE HG23 H 1 0.902 0.000 . 1 . . . A 18 ILE HG23 . 25877 1 205 . 1 1 18 18 ILE HD11 H 1 0.854 0.000 . 1 . . . A 18 ILE HD11 . 25877 1 206 . 1 1 18 18 ILE HD12 H 1 0.854 0.000 . 1 . . . A 18 ILE HD12 . 25877 1 207 . 1 1 18 18 ILE HD13 H 1 0.854 0.000 . 1 . . . A 18 ILE HD13 . 25877 1 208 . 1 1 18 18 ILE CA C 13 61.379 0.000 . 1 . . . A 18 ILE CA . 25877 1 209 . 1 1 18 18 ILE CB C 13 38.810 0.000 . 1 . . . A 18 ILE CB . 25877 1 210 . 1 1 18 18 ILE CG1 C 13 27.242 0.000 . 2 . . . A 18 ILE CG1 . 25877 1 211 . 1 1 18 18 ILE CG2 C 13 17.413 0.000 . 1 . . . A 18 ILE CG2 . 25877 1 212 . 1 1 18 18 ILE CD1 C 13 12.856 0.000 . 1 . . . A 18 ILE CD1 . 25877 1 213 . 1 1 18 18 ILE N N 15 122.717 0.000 . 1 . . . A 18 ILE N . 25877 1 214 . 1 1 19 19 SER H H 1 8.332 0.000 . 1 . . . A 19 SER H . 25877 1 215 . 1 1 19 19 SER HA H 1 4.443 0.000 . 1 . . . A 19 SER HA . 25877 1 216 . 1 1 19 19 SER HB2 H 1 3.861 0.000 . 1 . . . A 19 SER HB2 . 25877 1 217 . 1 1 19 19 SER HB3 H 1 3.861 0.000 . 1 . . . A 19 SER HB3 . 25877 1 218 . 1 1 19 19 SER CA C 13 58.458 0.000 . 1 . . . A 19 SER CA . 25877 1 219 . 1 1 19 19 SER CB C 13 63.668 0.000 . 1 . . . A 19 SER CB . 25877 1 220 . 1 1 19 19 SER N N 15 119.218 0.000 . 1 . . . A 19 SER N . 25877 1 221 . 1 1 20 20 GLU H H 1 8.419 0.000 . 1 . . . A 20 GLU H . 25877 1 222 . 1 1 20 20 GLU HA H 1 4.286 0.000 . 1 . . . A 20 GLU HA . 25877 1 223 . 1 1 20 20 GLU HB2 H 1 1.925 0.000 . 1 . . . A 20 GLU HB2 . 25877 1 224 . 1 1 20 20 GLU HB3 H 1 2.034 0.000 . 1 . . . A 20 GLU HB3 . 25877 1 225 . 1 1 20 20 GLU HG2 H 1 2.275 0.000 . 1 . . . A 20 GLU HG2 . 25877 1 226 . 1 1 20 20 GLU HG3 H 1 2.275 0.000 . 1 . . . A 20 GLU HG3 . 25877 1 227 . 1 1 20 20 GLU CA C 13 58.417 0.000 . 1 . . . A 20 GLU CA . 25877 1 228 . 1 1 20 20 GLU CB C 13 30.430 0.007 . 2 . . . A 20 GLU CB . 25877 1 229 . 1 1 20 20 GLU CG C 13 36.295 0.000 . 1 . . . A 20 GLU CG . 25877 1 230 . 1 1 20 20 GLU N N 15 123.197 0.000 . 1 . . . A 20 GLU N . 25877 1 231 . 1 1 21 21 GLY H H 1 8.369 0.000 . 1 . . . A 21 GLY H . 25877 1 232 . 1 1 21 21 GLY HA2 H 1 3.942 0.000 . 1 . . . A 21 GLY HA2 . 25877 1 233 . 1 1 21 21 GLY HA3 H 1 3.942 0.000 . 1 . . . A 21 GLY HA3 . 25877 1 234 . 1 1 21 21 GLY CA C 13 45.334 0.000 . 1 . . . A 21 GLY CA . 25877 1 235 . 1 1 21 21 GLY N N 15 109.576 0.000 . 1 . . . A 21 GLY N . 25877 1 236 . 1 1 22 22 ILE H H 1 7.911 0.000 . 1 . . . A 22 ILE H . 25877 1 237 . 1 1 22 22 ILE HA H 1 4.159 0.000 . 1 . . . A 22 ILE HA . 25877 1 238 . 1 1 22 22 ILE HB H 1 1.842 0.000 . 1 . . . A 22 ILE HB . 25877 1 239 . 1 1 22 22 ILE HG12 H 1 1.183 0.000 . 1 . . . A 22 ILE HG12 . 25877 1 240 . 1 1 22 22 ILE HG13 H 1 1.183 0.000 . 1 . . . A 22 ILE HG13 . 25877 1 241 . 1 1 22 22 ILE HG21 H 1 0.902 0.000 . 1 . . . A 22 ILE HG21 . 25877 1 242 . 1 1 22 22 ILE HG22 H 1 0.902 0.000 . 1 . . . A 22 ILE HG22 . 25877 1 243 . 1 1 22 22 ILE HG23 H 1 0.902 0.000 . 1 . . . A 22 ILE HG23 . 25877 1 244 . 1 1 22 22 ILE HD11 H 1 0.854 0.000 . 1 . . . A 22 ILE HD11 . 25877 1 245 . 1 1 22 22 ILE HD12 H 1 0.854 0.000 . 1 . . . A 22 ILE HD12 . 25877 1 246 . 1 1 22 22 ILE HD13 H 1 0.854 0.000 . 1 . . . A 22 ILE HD13 . 25877 1 247 . 1 1 22 22 ILE CA C 13 61.113 0.000 . 1 . . . A 22 ILE CA . 25877 1 248 . 1 1 22 22 ILE CB C 13 38.810 0.000 . 1 . . . A 22 ILE CB . 25877 1 249 . 1 1 22 22 ILE CG1 C 13 27.242 0.000 . 2 . . . A 22 ILE CG1 . 25877 1 250 . 1 1 22 22 ILE CG2 C 13 17.413 0.000 . 1 . . . A 22 ILE CG2 . 25877 1 251 . 1 1 22 22 ILE CD1 C 13 12.856 0.000 . 1 . . . A 22 ILE CD1 . 25877 1 252 . 1 1 22 22 ILE N N 15 120.245 0.000 . 1 . . . A 22 ILE N . 25877 1 253 . 1 1 23 23 ALA H H 1 8.357 0.000 . 1 . . . A 23 ALA H . 25877 1 254 . 1 1 23 23 ALA HA H 1 4.344 0.000 . 1 . . . A 23 ALA HA . 25877 1 255 . 1 1 23 23 ALA HB1 H 1 1.354 0.000 . 1 . . . A 23 ALA HB1 . 25877 1 256 . 1 1 23 23 ALA HB2 H 1 1.354 0.000 . 1 . . . A 23 ALA HB2 . 25877 1 257 . 1 1 23 23 ALA HB3 H 1 1.354 0.000 . 1 . . . A 23 ALA HB3 . 25877 1 258 . 1 1 23 23 ALA CA C 13 52.428 0.000 . 1 . . . A 23 ALA CA . 25877 1 259 . 1 1 23 23 ALA CB C 13 19.106 0.000 . 1 . . . A 23 ALA CB . 25877 1 260 . 1 1 23 23 ALA N N 15 128.416 0.000 . 1 . . . A 23 ALA N . 25877 1 261 . 1 1 24 24 ILE H H 1 8.073 0.000 . 1 . . . A 24 ILE H . 25877 1 262 . 1 1 24 24 ILE HA H 1 4.123 0.000 . 1 . . . A 24 ILE HA . 25877 1 263 . 1 1 24 24 ILE HB H 1 1.842 0.000 . 1 . . . A 24 ILE HB . 25877 1 264 . 1 1 24 24 ILE HG12 H 1 1.183 0.000 . 1 . . . A 24 ILE HG12 . 25877 1 265 . 1 1 24 24 ILE HG13 H 1 1.183 0.000 . 1 . . . A 24 ILE HG13 . 25877 1 266 . 1 1 24 24 ILE HG21 H 1 0.902 0.000 . 1 . . . A 24 ILE HG21 . 25877 1 267 . 1 1 24 24 ILE HG22 H 1 0.902 0.000 . 1 . . . A 24 ILE HG22 . 25877 1 268 . 1 1 24 24 ILE HG23 H 1 0.902 0.000 . 1 . . . A 24 ILE HG23 . 25877 1 269 . 1 1 24 24 ILE HD11 H 1 0.854 0.000 . 1 . . . A 24 ILE HD11 . 25877 1 270 . 1 1 24 24 ILE HD12 H 1 0.854 0.000 . 1 . . . A 24 ILE HD12 . 25877 1 271 . 1 1 24 24 ILE HD13 H 1 0.854 0.000 . 1 . . . A 24 ILE HD13 . 25877 1 272 . 1 1 24 24 ILE CA C 13 61.072 0.000 . 1 . . . A 24 ILE CA . 25877 1 273 . 1 1 24 24 ILE CB C 13 38.810 0.000 . 1 . . . A 24 ILE CB . 25877 1 274 . 1 1 24 24 ILE CG1 C 13 27.242 0.000 . 2 . . . A 24 ILE CG1 . 25877 1 275 . 1 1 24 24 ILE CG2 C 13 17.413 0.000 . 1 . . . A 24 ILE CG2 . 25877 1 276 . 1 1 24 24 ILE CD1 C 13 12.856 0.000 . 1 . . . A 24 ILE CD1 . 25877 1 277 . 1 1 24 24 ILE N N 15 120.810 0.000 . 1 . . . A 24 ILE N . 25877 1 278 . 1 1 25 25 ALA H H 1 8.320 0.000 . 1 . . . A 25 ALA H . 25877 1 279 . 1 1 25 25 ALA HA H 1 4.344 0.000 . 1 . . . A 25 ALA HA . 25877 1 280 . 1 1 25 25 ALA HB1 H 1 1.352 0.000 . 1 . . . A 25 ALA HB1 . 25877 1 281 . 1 1 25 25 ALA HB2 H 1 1.352 0.000 . 1 . . . A 25 ALA HB2 . 25877 1 282 . 1 1 25 25 ALA HB3 H 1 1.352 0.000 . 1 . . . A 25 ALA HB3 . 25877 1 283 . 1 1 25 25 ALA CA C 13 52.428 0.000 . 1 . . . A 25 ALA CA . 25877 1 284 . 1 1 25 25 ALA CB C 13 19.090 0.000 . 1 . . . A 25 ALA CB . 25877 1 285 . 1 1 25 25 ALA N N 15 128.412 0.000 . 1 . . . A 25 ALA N . 25877 1 286 . 1 1 26 26 ILE H H 1 8.157 0.000 . 1 . . . A 26 ILE H . 25877 1 287 . 1 1 26 26 ILE HA H 1 4.123 0.000 . 1 . . . A 26 ILE HA . 25877 1 288 . 1 1 26 26 ILE HB H 1 1.842 0.000 . 1 . . . A 26 ILE HB . 25877 1 289 . 1 1 26 26 ILE HG12 H 1 1.183 0.000 . 1 . . . A 26 ILE HG12 . 25877 1 290 . 1 1 26 26 ILE HG13 H 1 1.183 0.000 . 1 . . . A 26 ILE HG13 . 25877 1 291 . 1 1 26 26 ILE HG21 H 1 0.902 0.000 . 1 . . . A 26 ILE HG21 . 25877 1 292 . 1 1 26 26 ILE HG22 H 1 0.902 0.000 . 1 . . . A 26 ILE HG22 . 25877 1 293 . 1 1 26 26 ILE HG23 H 1 0.902 0.000 . 1 . . . A 26 ILE HG23 . 25877 1 294 . 1 1 26 26 ILE HD11 H 1 0.854 0.000 . 1 . . . A 26 ILE HD11 . 25877 1 295 . 1 1 26 26 ILE HD12 H 1 0.854 0.000 . 1 . . . A 26 ILE HD12 . 25877 1 296 . 1 1 26 26 ILE HD13 H 1 0.854 0.000 . 1 . . . A 26 ILE HD13 . 25877 1 297 . 1 1 26 26 ILE CA C 13 61.072 0.000 . 1 . . . A 26 ILE CA . 25877 1 298 . 1 1 26 26 ILE CB C 13 38.810 0.000 . 1 . . . A 26 ILE CB . 25877 1 299 . 1 1 26 26 ILE CG1 C 13 27.242 0.000 . 2 . . . A 26 ILE CG1 . 25877 1 300 . 1 1 26 26 ILE CG2 C 13 17.413 0.000 . 1 . . . A 26 ILE CG2 . 25877 1 301 . 1 1 26 26 ILE CD1 C 13 12.856 0.000 . 1 . . . A 26 ILE CD1 . 25877 1 302 . 1 1 26 26 ILE N N 15 120.896 0.000 . 1 . . . A 26 ILE N . 25877 1 303 . 1 1 27 27 GLN H H 1 8.497 0.000 . 1 . . . A 27 GLN H . 25877 1 304 . 1 1 27 27 GLN HA H 1 4.342 0.000 . 1 . . . A 27 GLN HA . 25877 1 305 . 1 1 27 27 GLN HB2 H 1 2.016 0.000 . 1 . . . A 27 GLN HB2 . 25877 1 306 . 1 1 27 27 GLN HB3 H 1 2.107 0.000 . 1 . . . A 27 GLN HB3 . 25877 1 307 . 1 1 27 27 GLN HG2 H 1 2.381 0.000 . 1 . . . A 27 GLN HG2 . 25877 1 308 . 1 1 27 27 GLN HG3 H 1 2.381 0.000 . 1 . . . A 27 GLN HG3 . 25877 1 309 . 1 1 27 27 GLN CA C 13 56.112 0.000 . 1 . . . A 27 GLN CA . 25877 1 310 . 1 1 27 27 GLN CB C 13 29.333 0.014 . 2 . . . A 27 GLN CB . 25877 1 311 . 1 1 27 27 GLN CG C 13 33.680 0.000 . 1 . . . A 27 GLN CG . 25877 1 312 . 1 1 27 27 GLN N N 15 125.104 0.000 . 1 . . . A 27 GLN N . 25877 1 313 . 1 1 28 28 GLY H H 1 8.495 0.000 . 1 . . . A 28 GLY H . 25877 1 314 . 1 1 28 28 GLY HA2 H 1 3.992 0.000 . 1 . . . A 28 GLY HA2 . 25877 1 315 . 1 1 28 28 GLY HA3 H 1 3.992 0.000 . 1 . . . A 28 GLY HA3 . 25877 1 316 . 1 1 28 28 GLY CA C 13 45.176 0.000 . 1 . . . A 28 GLY CA . 25877 1 317 . 1 1 28 28 GLY N N 15 111.121 0.000 . 1 . . . A 28 GLY N . 25877 1 318 . 1 1 29 29 GLY H H 1 8.135 0.000 . 1 . . . A 29 GLY H . 25877 1 319 . 1 1 29 29 GLY HA2 H 1 4.056 0.000 . 1 . . . A 29 GLY HA2 . 25877 1 320 . 1 1 29 29 GLY HA3 H 1 4.156 0.000 . 1 . . . A 29 GLY HA3 . 25877 1 321 . 1 1 29 29 GLY CA C 13 44.477 0.000 . 2 . . . A 29 GLY CA . 25877 1 322 . 1 1 29 29 GLY N N 15 108.917 0.000 . 1 . . . A 29 GLY N . 25877 1 323 . 1 1 30 30 PRO HA H 1 4.427 0.000 . 1 . . . A 30 PRO HA . 25877 1 324 . 1 1 30 30 PRO HB2 H 1 2.271 0.000 . 1 . . . A 30 PRO HB2 . 25877 1 325 . 1 1 30 30 PRO HB3 H 1 1.966 0.000 . 1 . . . A 30 PRO HB3 . 25877 1 326 . 1 1 30 30 PRO HG2 H 1 2.017 0.000 . 1 . . . A 30 PRO HG2 . 25877 1 327 . 1 1 30 30 PRO HG3 H 1 2.017 0.000 . 1 . . . A 30 PRO HG3 . 25877 1 328 . 1 1 30 30 PRO HD2 H 1 3.619 0.000 . 1 . . . A 30 PRO HD2 . 25877 1 329 . 1 1 30 30 PRO HD3 H 1 3.619 0.000 . 1 . . . A 30 PRO HD3 . 25877 1 330 . 1 1 30 30 PRO CA C 13 63.425 0.000 . 1 . . . A 30 PRO CA . 25877 1 331 . 1 1 30 30 PRO CB C 13 32.031 0.025 . 2 . . . A 30 PRO CB . 25877 1 332 . 1 1 30 30 PRO CG C 13 27.132 0.000 . 1 . . . A 30 PRO CG . 25877 1 333 . 1 1 30 30 PRO CD C 13 49.792 0.000 . 1 . . . A 30 PRO CD . 25877 1 334 . 1 1 31 31 ARG H H 1 8.037 0.000 . 1 . . . A 31 ARG H . 25877 1 335 . 1 1 31 31 ARG HA H 1 4.185 0.000 . 1 . . . A 31 ARG HA . 25877 1 336 . 1 1 31 31 ARG HB2 H 1 1.714 0.000 . 1 . . . A 31 ARG HB2 . 25877 1 337 . 1 1 31 31 ARG HB3 H 1 1.860 0.000 . 1 . . . A 31 ARG HB3 . 25877 1 338 . 1 1 31 31 ARG HG2 H 1 1.652 0.000 . 1 . . . A 31 ARG HG2 . 25877 1 339 . 1 1 31 31 ARG HG3 H 1 1.652 0.000 . 1 . . . A 31 ARG HG3 . 25877 1 340 . 1 1 31 31 ARG HD2 H 1 3.195 0.000 . 1 . . . A 31 ARG HD2 . 25877 1 341 . 1 1 31 31 ARG HD3 H 1 3.195 0.000 . 1 . . . A 31 ARG HD3 . 25877 1 342 . 1 1 31 31 ARG CA C 13 57.374 0.000 . 1 . . . A 31 ARG CA . 25877 1 343 . 1 1 31 31 ARG CB C 13 31.570 0.009 . 2 . . . A 31 ARG CB . 25877 1 344 . 1 1 31 31 ARG CG C 13 27.093 0.000 . 1 . . . A 31 ARG CG . 25877 1 345 . 1 1 31 31 ARG CD C 13 43.401 0.000 . 1 . . . A 31 ARG CD . 25877 1 346 . 1 1 31 31 ARG N N 15 126.687 0.000 . 1 . . . A 31 ARG N . 25877 1 stop_ save_