################################### # 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 15565 _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 . _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' . . . 15565 1 2 '2D DQF-COSY' . . . 15565 1 3 '2D 1H-1H NOESY' . . . 15565 1 10 '2D 1H-1H ROESY' . . . 15565 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 VAL H H 1 8.098 0.01 . 1 . . . . 79 VAL H . 15565 1 2 . 1 1 2 2 VAL HA H 1 4.076 0.01 . 1 . . . . 79 VAL HA . 15565 1 3 . 1 1 2 2 VAL HB H 1 2.062 0.01 . 1 . . . . 79 VAL HB . 15565 1 4 . 1 1 2 2 VAL HG11 H 1 0.924 0.01 . 2 . . . . 79 VAL HG1 . 15565 1 5 . 1 1 2 2 VAL HG12 H 1 0.924 0.01 . 2 . . . . 79 VAL HG1 . 15565 1 6 . 1 1 2 2 VAL HG13 H 1 0.924 0.01 . 2 . . . . 79 VAL HG1 . 15565 1 7 . 1 1 2 2 VAL HG21 H 1 0.924 0.01 . 2 . . . . 79 VAL HG2 . 15565 1 8 . 1 1 2 2 VAL HG22 H 1 0.924 0.01 . 2 . . . . 79 VAL HG2 . 15565 1 9 . 1 1 2 2 VAL HG23 H 1 0.924 0.01 . 2 . . . . 79 VAL HG2 . 15565 1 10 . 1 1 3 3 GLU H H 1 8.523 0.01 . 1 . . . . 80 GLU H . 15565 1 11 . 1 1 3 3 GLU HA H 1 4.267 0.01 . 1 . . . . 80 GLU HA . 15565 1 12 . 1 1 3 3 GLU HB2 H 1 2.016 0.01 . 2 . . . . 80 GLU HB2 . 15565 1 13 . 1 1 3 3 GLU HB3 H 1 1.914 0.01 . 2 . . . . 80 GLU HB3 . 15565 1 14 . 1 1 3 3 GLU HG2 H 1 2.252 0.01 . 2 . . . . 80 GLU HG2 . 15565 1 15 . 1 1 3 3 GLU HG3 H 1 2.222 0.01 . 2 . . . . 80 GLU HG3 . 15565 1 16 . 1 1 4 4 ASP H H 1 8.300 0.01 . 1 . . . . 81 ASP H . 15565 1 17 . 1 1 4 4 ASP HA H 1 4.635 0.01 . 1 . . . . 81 ASP HA . 15565 1 18 . 1 1 4 4 ASP HB2 H 1 2.770 0.01 . 2 . . . . 81 ASP HB2 . 15565 1 19 . 1 1 4 4 ASP HB3 H 1 2.628 0.01 . 2 . . . . 81 ASP HB3 . 15565 1 20 . 1 1 5 5 LEU H H 1 8.333 0.01 . 1 . . . . 82 LEU H . 15565 1 21 . 1 1 5 5 LEU HA H 1 4.344 0.01 . 1 . . . . 82 LEU HA . 15565 1 22 . 1 1 5 5 LEU HB2 H 1 1.688 0.01 . 2 . . . . 82 LEU HB2 . 15565 1 23 . 1 1 5 5 LEU HB3 H 1 1.688 0.01 . 2 . . . . 82 LEU HB3 . 15565 1 24 . 1 1 5 5 LEU HD11 H 1 0.911 0.01 . 2 . . . . 82 LEU HD1 . 15565 1 25 . 1 1 5 5 LEU HD12 H 1 0.911 0.01 . 2 . . . . 82 LEU HD1 . 15565 1 26 . 1 1 5 5 LEU HD13 H 1 0.911 0.01 . 2 . . . . 82 LEU HD1 . 15565 1 27 . 1 1 5 5 LEU HD21 H 1 0.847 0.01 . 2 . . . . 82 LEU HD2 . 15565 1 28 . 1 1 5 5 LEU HD22 H 1 0.847 0.01 . 2 . . . . 82 LEU HD2 . 15565 1 29 . 1 1 5 5 LEU HD23 H 1 0.847 0.01 . 2 . . . . 82 LEU HD2 . 15565 1 30 . 1 1 5 5 LEU HG H 1 1.649 0.01 . 1 . . . . 82 LEU HG . 15565 1 31 . 1 1 6 6 SER H H 1 8.429 0.01 . 1 . . . . 83 SER H . 15565 1 32 . 1 1 6 6 SER HA H 1 4.349 0.01 . 1 . . . . 83 SER HA . 15565 1 33 . 1 1 6 6 SER HB2 H 1 3.953 0.01 . 2 . . . . 83 SER HB2 . 15565 1 34 . 1 1 6 6 SER HB3 H 1 3.926 0.01 . 2 . . . . 83 SER HB3 . 15565 1 35 . 1 1 7 7 SER H H 1 8.224 0.01 . 1 . . . . 84 SER H . 15565 1 36 . 1 1 7 7 SER HA H 1 4.477 0.01 . 1 . . . . 84 SER HA . 15565 1 37 . 1 1 7 7 SER HB2 H 1 4.010 0.01 . 2 . . . . 84 SER HB2 . 15565 1 38 . 1 1 7 7 SER HB3 H 1 3.941 0.01 . 2 . . . . 84 SER HB3 . 15565 1 39 . 1 1 8 8 LEU H H 1 8.160 0.01 . 1 . . . . 85 LEU H . 15565 1 40 . 1 1 8 8 LEU HA H 1 4.335 0.01 . 1 . . . . 85 LEU HA . 15565 1 41 . 1 1 8 8 LEU HB2 H 1 1.758 0.01 . 2 . . . . 85 LEU HB2 . 15565 1 42 . 1 1 8 8 LEU HB3 H 1 1.715 0.01 . 2 . . . . 85 LEU HB3 . 15565 1 43 . 1 1 8 8 LEU HD11 H 1 0.979 0.01 . 2 . . . . 85 LEU HD1 . 15565 1 44 . 1 1 8 8 LEU HD12 H 1 0.979 0.01 . 2 . . . . 85 LEU HD1 . 15565 1 45 . 1 1 8 8 LEU HD13 H 1 0.979 0.01 . 2 . . . . 85 LEU HD1 . 15565 1 46 . 1 1 8 8 LEU HD21 H 1 0.915 0.01 . 2 . . . . 85 LEU HD2 . 15565 1 47 . 1 1 8 8 LEU HD22 H 1 0.915 0.01 . 2 . . . . 85 LEU HD2 . 15565 1 48 . 1 1 8 8 LEU HD23 H 1 0.915 0.01 . 2 . . . . 85 LEU HD2 . 15565 1 49 . 1 1 8 8 LEU HG H 1 1.667 0.01 . 1 . . . . 85 LEU HG . 15565 1 50 . 1 1 9 9 GLU H H 1 8.385 0.01 . 1 . . . . 86 GLU H . 15565 1 51 . 1 1 9 9 GLU HA H 1 4.021 0.01 . 1 . . . . 86 GLU HA . 15565 1 52 . 1 1 9 9 GLU HB2 H 1 2.080 0.01 . 2 . . . . 86 GLU HB2 . 15565 1 53 . 1 1 9 9 GLU HB3 H 1 2.048 0.01 . 2 . . . . 86 GLU HB3 . 15565 1 54 . 1 1 9 9 GLU HG2 H 1 2.349 0.01 . 2 . . . . 86 GLU HG2 . 15565 1 55 . 1 1 9 9 GLU HG3 H 1 2.311 0.01 . 2 . . . . 86 GLU HG3 . 15565 1 56 . 1 1 10 10 GLU H H 1 8.235 0.01 . 1 . . . . 87 GLU H . 15565 1 57 . 1 1 10 10 GLU HA H 1 4.119 0.01 . 1 . . . . 87 GLU HA . 15565 1 58 . 1 1 10 10 GLU HB2 H 1 2.254 0.01 . 2 . . . . 87 GLU HB2 . 15565 1 59 . 1 1 10 10 GLU HB3 H 1 2.075 0.01 . 2 . . . . 87 GLU HB3 . 15565 1 60 . 1 1 10 10 GLU HG2 H 1 2.326 0.01 . 2 . . . . 87 GLU HG2 . 15565 1 61 . 1 1 10 10 GLU HG3 H 1 2.295 0.01 . 2 . . . . 87 GLU HG3 . 15565 1 62 . 1 1 11 11 TYR H H 1 8.116 0.01 . 1 . . . . 88 TYR H . 15565 1 63 . 1 1 11 11 TYR HA H 1 4.347 0.01 . 1 . . . . 88 TYR HA . 15565 1 64 . 1 1 11 11 TYR HB2 H 1 3.208 0.01 . 2 . . . . 88 TYR HB2 . 15565 1 65 . 1 1 11 11 TYR HB3 H 1 3.164 0.01 . 2 . . . . 88 TYR HB3 . 15565 1 66 . 1 1 11 11 TYR HD1 H 1 7.062 0.01 . 3 . . . . 88 TYR HD . 15565 1 67 . 1 1 11 11 TYR HD2 H 1 7.062 0.01 . 3 . . . . 88 TYR HD . 15565 1 68 . 1 1 11 11 TYR HE1 H 1 6.773 0.01 . 3 . . . . 88 TYR HE . 15565 1 69 . 1 1 11 11 TYR HE2 H 1 6.773 0.01 . 3 . . . . 88 TYR HE . 15565 1 70 . 1 1 12 12 LEU H H 1 8.508 0.01 . 1 . . . . 89 LEU H . 15565 1 71 . 1 1 12 12 LEU HA H 1 3.878 0.01 . 1 . . . . 89 LEU HA . 15565 1 72 . 1 1 12 12 LEU HB2 H 1 1.828 0.01 . 2 . . . . 89 LEU HB2 . 15565 1 73 . 1 1 12 12 LEU HB3 H 1 1.780 0.01 . 2 . . . . 89 LEU HB3 . 15565 1 74 . 1 1 12 12 LEU HD11 H 1 0.898 0.01 . 2 . . . . 89 LEU HD1 . 15565 1 75 . 1 1 12 12 LEU HD12 H 1 0.898 0.01 . 2 . . . . 89 LEU HD1 . 15565 1 76 . 1 1 12 12 LEU HD13 H 1 0.898 0.01 . 2 . . . . 89 LEU HD1 . 15565 1 77 . 1 1 12 12 LEU HD21 H 1 0.898 0.01 . 2 . . . . 89 LEU HD2 . 15565 1 78 . 1 1 12 12 LEU HD22 H 1 0.898 0.01 . 2 . . . . 89 LEU HD2 . 15565 1 79 . 1 1 12 12 LEU HD23 H 1 0.898 0.01 . 2 . . . . 89 LEU HD2 . 15565 1 80 . 1 1 12 12 LEU HG H 1 1.446 0.01 . 1 . . . . 89 LEU HG . 15565 1 81 . 1 1 13 13 ALA H H 1 8.053 0.01 . 1 . . . . 90 ALA H . 15565 1 82 . 1 1 13 13 ALA HA H 1 4.174 0.01 . 1 . . . . 90 ALA HA . 15565 1 83 . 1 1 13 13 ALA HB1 H 1 1.468 0.01 . 1 . . . . 90 ALA HB . 15565 1 84 . 1 1 13 13 ALA HB2 H 1 1.468 0.01 . 1 . . . . 90 ALA HB . 15565 1 85 . 1 1 13 13 ALA HB3 H 1 1.468 0.01 . 1 . . . . 90 ALA HB . 15565 1 86 . 1 1 14 14 SER H H 1 7.940 0.01 . 1 . . . . 91 SER H . 15565 1 87 . 1 1 14 14 SER HA H 1 4.266 0.01 . 1 . . . . 91 SER HA . 15565 1 88 . 1 1 14 14 SER HB2 H 1 3.965 0.01 . 2 . . . . 91 SER HB2 . 15565 1 89 . 1 1 14 14 SER HB3 H 1 3.965 0.01 . 2 . . . . 91 SER HB3 . 15565 1 90 . 1 1 15 15 LEU H H 1 7.566 0.01 . 1 . . . . 92 LEU H . 15565 1 91 . 1 1 15 15 LEU HA H 1 4.140 0.01 . 1 . . . . 92 LEU HA . 15565 1 92 . 1 1 15 15 LEU HB2 H 1 1.624 0.01 . 2 . . . . 92 LEU HB2 . 15565 1 93 . 1 1 15 15 LEU HB3 H 1 1.624 0.01 . 2 . . . . 92 LEU HB3 . 15565 1 94 . 1 1 15 15 LEU HD11 H 1 0.764 0.01 . 2 . . . . 92 LEU HD1 . 15565 1 95 . 1 1 15 15 LEU HD12 H 1 0.764 0.01 . 2 . . . . 92 LEU HD1 . 15565 1 96 . 1 1 15 15 LEU HD13 H 1 0.764 0.01 . 2 . . . . 92 LEU HD1 . 15565 1 97 . 1 1 15 15 LEU HD21 H 1 0.721 0.01 . 2 . . . . 92 LEU HD2 . 15565 1 98 . 1 1 15 15 LEU HD22 H 1 0.721 0.01 . 2 . . . . 92 LEU HD2 . 15565 1 99 . 1 1 15 15 LEU HD23 H 1 0.721 0.01 . 2 . . . . 92 LEU HD2 . 15565 1 100 . 1 1 15 15 LEU HG H 1 1.490 0.01 . 1 . . . . 92 LEU HG . 15565 1 101 . 1 1 16 16 GLY H H 1 8.015 0.01 . 1 . . . . 93 GLY H . 15565 1 102 . 1 1 16 16 GLY HA2 H 1 3.929 0.01 . 2 . . . . 93 GLY HA2 . 15565 1 103 . 1 1 16 16 GLY HA3 H 1 3.879 0.01 . 2 . . . . 93 GLY HA3 . 15565 1 104 . 1 1 17 17 ARG H H 1 7.822 0.01 . 1 . . . . 94 ARG H . 15565 1 105 . 1 1 17 17 ARG HA H 1 4.279 0.01 . 1 . . . . 94 ARG HA . 15565 1 106 . 1 1 17 17 ARG HB2 H 1 1.836 0.01 . 2 . . . . 94 ARG HB2 . 15565 1 107 . 1 1 17 17 ARG HB3 H 1 1.763 0.01 . 2 . . . . 94 ARG HB3 . 15565 1 108 . 1 1 17 17 ARG HD2 H 1 3.182 0.01 . 2 . . . . 94 ARG HD2 . 15565 1 109 . 1 1 17 17 ARG HD3 H 1 3.182 0.01 . 2 . . . . 94 ARG HD3 . 15565 1 110 . 1 1 17 17 ARG HG2 H 1 1.648 0.01 . 2 . . . . 94 ARG HG2 . 15565 1 111 . 1 1 17 17 ARG HG3 H 1 1.593 0.01 . 2 . . . . 94 ARG HG3 . 15565 1 112 . 1 1 17 17 ARG HH21 H 1 7.266 0.01 . 1 . . . . 94 ARG HH21 . 15565 1 113 . 1 1 18 18 LYS H H 1 8.122 0.01 . 1 . . . . 95 LYS H . 15565 1 114 . 1 1 18 18 LYS HA H 1 4.228 0.01 . 1 . . . . 95 LYS HA . 15565 1 115 . 1 1 18 18 LYS HB2 H 1 1.746 0.01 . 2 . . . . 95 LYS HB2 . 15565 1 116 . 1 1 18 18 LYS HB3 H 1 1.649 0.01 . 2 . . . . 95 LYS HB3 . 15565 1 117 . 1 1 18 18 LYS HD2 H 1 1.424 0.01 . 2 . . . . 95 LYS HD2 . 15565 1 118 . 1 1 18 18 LYS HD3 H 1 1.424 0.01 . 2 . . . . 95 LYS HD3 . 15565 1 119 . 1 1 18 18 LYS HE2 H 1 2.952 0.01 . 2 . . . . 95 LYS HE2 . 15565 1 120 . 1 1 18 18 LYS HE3 H 1 2.952 0.01 . 2 . . . . 95 LYS HE3 . 15565 1 121 . 1 1 18 18 LYS HG2 H 1 1.352 0.01 . 2 . . . . 95 LYS HG2 . 15565 1 122 . 1 1 18 18 LYS HG3 H 1 1.352 0.01 . 2 . . . . 95 LYS HG3 . 15565 1 123 . 1 1 19 19 HIS H H 1 8.305 0.01 . 1 . . . . 96 HIS H . 15565 1 124 . 1 1 19 19 HIS HA H 1 4.634 0.01 . 1 . . . . 96 HIS HA . 15565 1 125 . 1 1 19 19 HIS HB2 H 1 3.195 0.01 . 2 . . . . 96 HIS HB2 . 15565 1 126 . 1 1 19 19 HIS HB3 H 1 3.117 0.01 . 2 . . . . 96 HIS HB3 . 15565 1 127 . 1 1 19 19 HIS HD2 H 1 7.125 0.01 . 1 . . . . 96 HIS HD2 . 15565 1 128 . 1 1 19 19 HIS HE1 H 1 8.185 0.01 . 1 . . . . 96 HIS HE1 . 15565 1 129 . 1 1 20 20 ARG H H 1 8.288 0.01 . 1 . . . . 97 ARG H . 15565 1 130 . 1 1 20 20 ARG HA H 1 4.285 0.01 . 1 . . . . 97 ARG HA . 15565 1 131 . 1 1 20 20 ARG HB2 H 1 1.806 0.01 . 2 . . . . 97 ARG HB2 . 15565 1 132 . 1 1 20 20 ARG HB3 H 1 1.743 0.01 . 2 . . . . 97 ARG HB3 . 15565 1 133 . 1 1 20 20 ARG HG2 H 1 1.614 0.01 . 2 . . . . 97 ARG HG2 . 15565 1 134 . 1 1 20 20 ARG HG3 H 1 1.614 0.01 . 2 . . . . 97 ARG HG3 . 15565 1 135 . 1 1 21 21 ALA H H 1 8.379 0.01 . 1 . . . . 98 ALA H . 15565 1 136 . 1 1 21 21 ALA HA H 1 4.348 0.01 . 1 . . . . 98 ALA HA . 15565 1 137 . 1 1 21 21 ALA HB1 H 1 1.392 0.01 . 1 . . . . 98 ALA HB . 15565 1 138 . 1 1 21 21 ALA HB2 H 1 1.392 0.01 . 1 . . . . 98 ALA HB . 15565 1 139 . 1 1 21 21 ALA HB3 H 1 1.392 0.01 . 1 . . . . 98 ALA HB . 15565 1 140 . 1 1 22 22 VAL H H 1 8.159 0.01 . 1 . . . . 99 VAL H . 15565 1 141 . 1 1 22 22 VAL HA H 1 4.110 0.01 . 1 . . . . 99 VAL HA . 15565 1 142 . 1 1 22 22 VAL HB H 1 2.097 0.01 . 1 . . . . 99 VAL HB . 15565 1 143 . 1 1 22 22 VAL HG11 H 1 0.954 0.01 . 2 . . . . 99 VAL HG1 . 15565 1 144 . 1 1 22 22 VAL HG12 H 1 0.954 0.01 . 2 . . . . 99 VAL HG1 . 15565 1 145 . 1 1 22 22 VAL HG13 H 1 0.954 0.01 . 2 . . . . 99 VAL HG1 . 15565 1 146 . 1 1 22 22 VAL HG21 H 1 0.954 0.01 . 2 . . . . 99 VAL HG2 . 15565 1 147 . 1 1 22 22 VAL HG22 H 1 0.954 0.01 . 2 . . . . 99 VAL HG2 . 15565 1 148 . 1 1 22 22 VAL HG23 H 1 0.954 0.01 . 2 . . . . 99 VAL HG2 . 15565 1 149 . 1 1 23 23 GLY H H 1 8.473 0.01 . 1 . . . . 100 GLY H . 15565 1 150 . 1 1 23 23 GLY HA2 H 1 3.903 0.01 . 2 . . . . 100 GLY HA2 . 15565 1 151 . 1 1 23 23 GLY HA3 H 1 3.938 0.01 . 2 . . . . 100 GLY HA3 . 15565 1 stop_ save_ ################################### # 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_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15565 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _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 . _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 4 '2D 1H-1H TOCSY' . . . 15565 2 5 '2D DQF-COSY' . . . 15565 2 6 '2D 1H-1H NOESY' . . . 15565 2 11 '2D 1H-1H ROESY' . . . 15565 2 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 VAL H H 1 8.142 0.01 . 1 . . . . 79 VAL H . 15565 2 2 . 1 1 2 2 VAL HA H 1 4.042 0.01 . 1 . . . . 79 VAL HA . 15565 2 3 . 1 1 2 2 VAL HB H 1 2.056 0.01 . 1 . . . . 79 VAL HB . 15565 2 4 . 1 1 2 2 VAL HG21 H 1 0.933 0.01 . 2 . . . . 79 VAL HG2 . 15565 2 5 . 1 1 2 2 VAL HG22 H 1 0.933 0.01 . 2 . . . . 79 VAL HG2 . 15565 2 6 . 1 1 2 2 VAL HG23 H 1 0.933 0.01 . 2 . . . . 79 VAL HG2 . 15565 2 7 . 1 1 3 3 GLU H H 1 8.437 0.01 . 1 . . . . 80 GLU H . 15565 2 8 . 1 1 3 3 GLU HA H 1 4.399 0.01 . 1 . . . . 80 GLU HA . 15565 2 9 . 1 1 3 3 GLU HB2 H 1 2.084 0.01 . 2 . . . . 80 GLU HB2 . 15565 2 10 . 1 1 3 3 GLU HB3 H 1 1.975 0.01 . 2 . . . . 80 GLU HB3 . 15565 2 11 . 1 1 3 3 GLU HG3 H 1 2.450 0.01 . 2 . . . . 80 GLU HG3 . 15565 2 12 . 1 1 4 4 ASP H H 1 8.432 0.01 . 1 . . . . 81 ASP H . 15565 2 13 . 1 1 4 4 ASP HA H 1 4.735 0.01 . 1 . . . . 81 ASP HA . 15565 2 14 . 1 1 4 4 ASP HB2 H 1 2.967 0.01 . 2 . . . . 81 ASP HB2 . 15565 2 15 . 1 1 4 4 ASP HB3 H 1 2.897 0.01 . 2 . . . . 81 ASP HB3 . 15565 2 16 . 1 1 5 5 LEU H H 1 8.260 0.01 . 1 . . . . 82 LEU H . 15565 2 17 . 1 1 5 5 LEU HA H 1 4.316 0.01 . 1 . . . . 82 LEU HA . 15565 2 18 . 1 1 5 5 LEU HB2 H 1 1.691 0.01 . 2 . . . . 82 LEU HB2 . 15565 2 19 . 1 1 5 5 LEU HB3 H 1 1.643 0.01 . 2 . . . . 82 LEU HB3 . 15565 2 20 . 1 1 5 5 LEU HD11 H 1 0.918 0.01 . 2 . . . . 82 LEU HD1 . 15565 2 21 . 1 1 5 5 LEU HD12 H 1 0.918 0.01 . 2 . . . . 82 LEU HD1 . 15565 2 22 . 1 1 5 5 LEU HD13 H 1 0.918 0.01 . 2 . . . . 82 LEU HD1 . 15565 2 23 . 1 1 5 5 LEU HD21 H 1 0.863 0.01 . 2 . . . . 82 LEU HD2 . 15565 2 24 . 1 1 5 5 LEU HD22 H 1 0.863 0.01 . 2 . . . . 82 LEU HD2 . 15565 2 25 . 1 1 5 5 LEU HD23 H 1 0.863 0.01 . 2 . . . . 82 LEU HD2 . 15565 2 26 . 1 1 6 6 SER H H 1 8.300 0.01 . 1 . . . . 83 SER H . 15565 2 27 . 1 1 6 6 SER HA H 1 4.375 0.01 . 1 . . . . 83 SER HA . 15565 2 28 . 1 1 6 6 SER HB2 H 1 4.026 0.01 . 2 . . . . 83 SER HB2 . 15565 2 29 . 1 1 6 6 SER HB3 H 1 3.931 0.01 . 2 . . . . 83 SER HB3 . 15565 2 30 . 1 1 7 7 SER H H 1 8.239 0.01 . 1 . . . . 84 SER H . 15565 2 31 . 1 1 7 7 SER HA H 1 4.381 0.01 . 1 . . . . 84 SER HA . 15565 2 32 . 1 1 7 7 SER HB2 H 1 3.982 0.01 . 2 . . . . 84 SER HB2 . 15565 2 33 . 1 1 7 7 SER HB3 H 1 3.946 0.01 . 2 . . . . 84 SER HB3 . 15565 2 34 . 1 1 8 8 LEU H H 1 8.132 0.01 . 1 . . . . 85 LEU H . 15565 2 35 . 1 1 8 8 LEU HA H 1 4.327 0.01 . 1 . . . . 85 LEU HA . 15565 2 36 . 1 1 8 8 LEU HB2 H 1 1.767 0.01 . 2 . . . . 85 LEU HB2 . 15565 2 37 . 1 1 8 8 LEU HB3 H 1 1.706 0.01 . 2 . . . . 85 LEU HB3 . 15565 2 38 . 1 1 8 8 LEU HD11 H 1 0.918 0.01 . 2 . . . . 85 LEU HD1 . 15565 2 39 . 1 1 8 8 LEU HD12 H 1 0.918 0.01 . 2 . . . . 85 LEU HD1 . 15565 2 40 . 1 1 8 8 LEU HD13 H 1 0.918 0.01 . 2 . . . . 85 LEU HD1 . 15565 2 41 . 1 1 8 8 LEU HD21 H 1 0.976 0.01 . 2 . . . . 85 LEU HD2 . 15565 2 42 . 1 1 8 8 LEU HD22 H 1 0.976 0.01 . 2 . . . . 85 LEU HD2 . 15565 2 43 . 1 1 8 8 LEU HD23 H 1 0.976 0.01 . 2 . . . . 85 LEU HD2 . 15565 2 44 . 1 1 8 8 LEU HG H 1 1.652 0.01 . 1 . . . . 85 LEU HG . 15565 2 45 . 1 1 9 9 GLU H H 1 8.260 0.01 . 1 . . . . 86 GLU H . 15565 2 46 . 1 1 9 9 GLU HA H 1 4.064 0.01 . 1 . . . . 86 GLU HA . 15565 2 47 . 1 1 9 9 GLU HB3 H 1 2.144 0.01 . 2 . . . . 86 GLU HB3 . 15565 2 48 . 1 1 9 9 GLU HG3 H 1 2.549 0.01 . 2 . . . . 86 GLU HG3 . 15565 2 49 . 1 1 10 10 GLU H H 1 8.195 0.01 . 1 . . . . 87 GLU H . 15565 2 50 . 1 1 10 10 GLU HA H 1 4.145 0.01 . 1 . . . . 87 GLU HA . 15565 2 51 . 1 1 10 10 GLU HB3 H 1 2.151 0.01 . 2 . . . . 87 GLU HB3 . 15565 2 52 . 1 1 10 10 GLU HG2 H 1 2.549 0.01 . 2 . . . . 87 GLU HG2 . 15565 2 53 . 1 1 10 10 GLU HG3 H 1 2.494 0.01 . 2 . . . . 87 GLU HG3 . 15565 2 54 . 1 1 11 11 TYR H H 1 8.117 0.01 . 1 . . . . 88 TYR H . 15565 2 55 . 1 1 11 11 TYR HA H 1 4.358 0.01 . 1 . . . . 88 TYR HA . 15565 2 56 . 1 1 11 11 TYR HB3 H 1 3.204 0.01 . 2 . . . . 88 TYR HB3 . 15565 2 57 . 1 1 11 11 TYR HD1 H 1 7.077 0.01 . 3 . . . . 88 TYR HD1 . 15565 2 58 . 1 1 11 11 TYR HE1 H 1 6.788 0.01 . 3 . . . . 88 TYR HE1 . 15565 2 59 . 1 1 12 12 LEU H H 1 8.469 0.01 . 1 . . . . 89 LEU H . 15565 2 60 . 1 1 12 12 LEU HA H 1 3.892 0.01 . 1 . . . . 89 LEU HA . 15565 2 61 . 1 1 12 12 LEU HB2 H 1 1.851 0.01 . 2 . . . . 89 LEU HB2 . 15565 2 62 . 1 1 12 12 LEU HB3 H 1 1.808 0.01 . 2 . . . . 89 LEU HB3 . 15565 2 63 . 1 1 12 12 LEU HD21 H 1 0.900 0.01 . 2 . . . . 89 LEU HD2 . 15565 2 64 . 1 1 12 12 LEU HD22 H 1 0.900 0.01 . 2 . . . . 89 LEU HD2 . 15565 2 65 . 1 1 12 12 LEU HD23 H 1 0.900 0.01 . 2 . . . . 89 LEU HD2 . 15565 2 66 . 1 1 12 12 LEU HG H 1 1.467 0.01 . 1 . . . . 89 LEU HG . 15565 2 67 . 1 1 13 13 ALA H H 1 8.073 0.01 . 1 . . . . 90 ALA H . 15565 2 68 . 1 1 13 13 ALA HA H 1 4.173 0.01 . 1 . . . . 90 ALA HA . 15565 2 69 . 1 1 13 13 ALA HB1 H 1 1.463 0.01 . 1 . . . . 90 ALA HB . 15565 2 70 . 1 1 13 13 ALA HB2 H 1 1.463 0.01 . 1 . . . . 90 ALA HB . 15565 2 71 . 1 1 13 13 ALA HB3 H 1 1.463 0.01 . 1 . . . . 90 ALA HB . 15565 2 72 . 1 1 14 14 SER H H 1 7.864 0.01 . 1 . . . . 91 SER H . 15565 2 73 . 1 1 14 14 SER HA H 1 4.300 0.01 . 1 . . . . 91 SER HA . 15565 2 74 . 1 1 14 14 SER HB3 H 1 3.967 0.01 . 2 . . . . 91 SER HB3 . 15565 2 75 . 1 1 15 15 LEU H H 1 7.554 0.01 . 1 . . . . 92 LEU H . 15565 2 76 . 1 1 15 15 LEU HA H 1 4.150 0.01 . 1 . . . . 92 LEU HA . 15565 2 77 . 1 1 15 15 LEU HB3 H 1 1.653 0.01 . 2 . . . . 92 LEU HB3 . 15565 2 78 . 1 1 15 15 LEU HD11 H 1 0.771 0.01 . 2 . . . . 92 LEU HD1 . 15565 2 79 . 1 1 15 15 LEU HD12 H 1 0.771 0.01 . 2 . . . . 92 LEU HD1 . 15565 2 80 . 1 1 15 15 LEU HD13 H 1 0.771 0.01 . 2 . . . . 92 LEU HD1 . 15565 2 81 . 1 1 15 15 LEU HD21 H 1 0.714 0.01 . 2 . . . . 92 LEU HD2 . 15565 2 82 . 1 1 15 15 LEU HD22 H 1 0.714 0.01 . 2 . . . . 92 LEU HD2 . 15565 2 83 . 1 1 15 15 LEU HD23 H 1 0.714 0.01 . 2 . . . . 92 LEU HD2 . 15565 2 84 . 1 1 15 15 LEU HG H 1 1.500 0.01 . 1 . . . . 92 LEU HG . 15565 2 85 . 1 1 16 16 GLY H H 1 8.053 0.01 . 1 . . . . 93 GLY H . 15565 2 86 . 1 1 16 16 GLY HA3 H 1 3.924 0.01 . 2 . . . . 93 GLY HA3 . 15565 2 87 . 1 1 17 17 ARG H H 1 7.864 0.01 . 1 . . . . 94 ARG H . 15565 2 88 . 1 1 17 17 ARG HA H 1 4.300 0.01 . 1 . . . . 94 ARG HA . 15565 2 89 . 1 1 17 17 ARG HB2 H 1 1.871 0.01 . 2 . . . . 94 ARG HB2 . 15565 2 90 . 1 1 17 17 ARG HB3 H 1 1.765 0.01 . 2 . . . . 94 ARG HB3 . 15565 2 91 . 1 1 17 17 ARG HD3 H 1 3.200 0.01 . 2 . . . . 94 ARG HD3 . 15565 2 92 . 1 1 17 17 ARG HE H 1 7.216 0.01 . 1 . . . . 94 ARG HE . 15565 2 93 . 1 1 17 17 ARG HG3 H 1 1.642 0.01 . 2 . . . . 94 ARG HG3 . 15565 2 94 . 1 1 18 18 LYS H H 1 8.164 0.01 . 1 . . . . 95 LYS H . 15565 2 95 . 1 1 18 18 LYS HA H 1 4.251 0.01 . 1 . . . . 95 LYS HA . 15565 2 96 . 1 1 18 18 LYS HB2 H 1 1.665 0.01 . 2 . . . . 95 LYS HB2 . 15565 2 97 . 1 1 18 18 LYS HB3 H 1 1.746 0.01 . 2 . . . . 95 LYS HB3 . 15565 2 98 . 1 1 18 18 LYS HE3 H 1 2.993 0.01 . 2 . . . . 95 LYS HE3 . 15565 2 99 . 1 1 18 18 LYS HG2 H 1 1.448 0.01 . 2 . . . . 95 LYS HG2 . 15565 2 100 . 1 1 18 18 LYS HG3 H 1 1.379 0.01 . 2 . . . . 95 LYS HG3 . 15565 2 101 . 1 1 18 18 LYS HZ1 H 1 7.539 0.01 . 1 . . . . 95 LYS HZ . 15565 2 102 . 1 1 18 18 LYS HZ2 H 1 7.539 0.01 . 1 . . . . 95 LYS HZ . 15565 2 103 . 1 1 18 18 LYS HZ3 H 1 7.539 0.01 . 1 . . . . 95 LYS HZ . 15565 2 104 . 1 1 19 19 HIS H H 1 8.429 0.01 . 1 . . . . 96 HIS H . 15565 2 105 . 1 1 19 19 HIS HA H 1 4.687 0.01 . 1 . . . . 96 HIS HA . 15565 2 106 . 1 1 19 19 HIS HB2 H 1 3.268 0.01 . 2 . . . . 96 HIS HB2 . 15565 2 107 . 1 1 19 19 HIS HB3 H 1 3.192 0.01 . 2 . . . . 96 HIS HB3 . 15565 2 108 . 1 1 19 19 HIS HD2 H 1 7.321 0.01 . 1 . . . . 96 HIS HD2 . 15565 2 109 . 1 1 19 19 HIS HE1 H 1 8.631 0.01 . 1 . . . . 96 HIS HE1 . 15565 2 110 . 1 1 20 20 ARG H H 1 8.341 0.01 . 1 . . . . 97 ARG H . 15565 2 111 . 1 1 20 20 ARG HA H 1 4.311 0.01 . 1 . . . . 97 ARG HA . 15565 2 112 . 1 1 20 20 ARG HB2 H 1 1.823 0.01 . 2 . . . . 97 ARG HB2 . 15565 2 113 . 1 1 20 20 ARG HB3 H 1 1.752 0.01 . 2 . . . . 97 ARG HB3 . 15565 2 114 . 1 1 20 20 ARG HD3 H 1 3.218 0.01 . 2 . . . . 97 ARG HD3 . 15565 2 115 . 1 1 20 20 ARG HE H 1 7.206 0.01 . 1 . . . . 97 ARG HE . 15565 2 116 . 1 1 20 20 ARG HG3 H 1 1.627 0.01 . 2 . . . . 97 ARG HG3 . 15565 2 117 . 1 1 21 21 ALA H H 1 8.436 0.01 . 1 . . . . 98 ALA H . 15565 2 118 . 1 1 21 21 ALA HA H 1 4.373 0.01 . 1 . . . . 98 ALA HA . 15565 2 119 . 1 1 21 21 ALA HB1 H 1 1.394 0.01 . 1 . . . . 98 ALA HB . 15565 2 120 . 1 1 21 21 ALA HB2 H 1 1.394 0.01 . 1 . . . . 98 ALA HB . 15565 2 121 . 1 1 21 21 ALA HB3 H 1 1.394 0.01 . 1 . . . . 98 ALA HB . 15565 2 122 . 1 1 22 22 VAL H H 1 8.190 0.01 . 1 . . . . 99 VAL H . 15565 2 123 . 1 1 22 22 VAL HA H 1 4.123 0.01 . 1 . . . . 99 VAL HA . 15565 2 124 . 1 1 22 22 VAL HB H 1 2.098 0.01 . 1 . . . . 99 VAL HB . 15565 2 125 . 1 1 22 22 VAL HG21 H 1 0.953 0.01 . 2 . . . . 99 VAL HG2 . 15565 2 126 . 1 1 22 22 VAL HG22 H 1 0.953 0.01 . 2 . . . . 99 VAL HG2 . 15565 2 127 . 1 1 22 22 VAL HG23 H 1 0.953 0.01 . 2 . . . . 99 VAL HG2 . 15565 2 stop_ save_ ################################### # 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_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 15565 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _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 . _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 7 '2D 1H-1H TOCSY' . . . 15565 3 8 '2D DQF-COSY' . . . 15565 3 9 '2D 1H-1H NOESY' . . . 15565 3 12 '2D 1H-1H ROESY' . . . 15565 3 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 VAL H H 1 8.061 0.01 . 1 . . . . 79 VAL H . 15565 3 2 . 1 1 2 2 VAL HA H 1 4.075 0.01 . 1 . . . . 79 VAL HA . 15565 3 3 . 1 1 2 2 VAL HB H 1 2.059 0.01 . 1 . . . . 79 VAL HB . 15565 3 4 . 1 1 2 2 VAL HG11 H 1 0.917 0.01 . 2 . . . . 79 VAL HG1 . 15565 3 5 . 1 1 2 2 VAL HG12 H 1 0.917 0.01 . 2 . . . . 79 VAL HG1 . 15565 3 6 . 1 1 2 2 VAL HG13 H 1 0.917 0.01 . 2 . . . . 79 VAL HG1 . 15565 3 7 . 1 1 2 2 VAL HG21 H 1 0.917 0.01 . 2 . . . . 79 VAL HG2 . 15565 3 8 . 1 1 2 2 VAL HG22 H 1 0.917 0.01 . 2 . . . . 79 VAL HG2 . 15565 3 9 . 1 1 2 2 VAL HG23 H 1 0.917 0.01 . 2 . . . . 79 VAL HG2 . 15565 3 10 . 1 1 3 3 GLU H H 1 8.543 0.01 . 1 . . . . 80 GLU H . 15565 3 11 . 1 1 3 3 GLU HA H 1 4.260 0.01 . 1 . . . . 80 GLU HA . 15565 3 12 . 1 1 3 3 GLU HB2 H 1 2.039 0.01 . 2 . . . . 80 GLU HB2 . 15565 3 13 . 1 1 3 3 GLU HB3 H 1 1.919 0.01 . 2 . . . . 80 GLU HB3 . 15565 3 14 . 1 1 3 3 GLU HG2 H 1 2.241 0.01 . 2 . . . . 80 GLU HG2 . 15565 3 15 . 1 1 4 4 ASP H H 1 8.221 0.01 . 1 . . . . 81 ASP H . 15565 3 16 . 1 1 4 4 ASP HA H 1 4.652 0.01 . 1 . . . . 81 ASP HA . 15565 3 17 . 1 1 4 4 ASP HB2 H 1 2.786 0.01 . 2 . . . . 81 ASP HB2 . 15565 3 18 . 1 1 4 4 ASP HB3 H 1 2.655 0.01 . 2 . . . . 81 ASP HB3 . 15565 3 19 . 1 1 5 5 LEU H H 1 8.332 0.01 . 1 . . . . 82 LEU H . 15565 3 20 . 1 1 5 5 LEU HA H 1 4.337 0.01 . 1 . . . . 82 LEU HA . 15565 3 21 . 1 1 5 5 LEU HB2 H 1 1.674 0.01 . 2 . . . . 82 LEU HB2 . 15565 3 22 . 1 1 5 5 LEU HB3 H 1 1.674 0.01 . 2 . . . . 82 LEU HB3 . 15565 3 23 . 1 1 5 5 LEU HD11 H 1 0.922 0.01 . 2 . . . . 82 LEU HD1 . 15565 3 24 . 1 1 5 5 LEU HD12 H 1 0.922 0.01 . 2 . . . . 82 LEU HD1 . 15565 3 25 . 1 1 5 5 LEU HD13 H 1 0.922 0.01 . 2 . . . . 82 LEU HD1 . 15565 3 26 . 1 1 5 5 LEU HD21 H 1 0.847 0.01 . 2 . . . . 82 LEU HD2 . 15565 3 27 . 1 1 5 5 LEU HD22 H 1 0.847 0.01 . 2 . . . . 82 LEU HD2 . 15565 3 28 . 1 1 5 5 LEU HD23 H 1 0.847 0.01 . 2 . . . . 82 LEU HD2 . 15565 3 29 . 1 1 5 5 LEU HG H 1 1.623 0.01 . 1 . . . . 82 LEU HG . 15565 3 30 . 1 1 6 6 SER H H 1 8.452 0.01 . 1 . . . . 83 SER H . 15565 3 31 . 1 1 6 6 SER HA H 1 4.342 0.01 . 1 . . . . 83 SER HA . 15565 3 32 . 1 1 6 6 SER HB2 H 1 3.965 0.01 . 2 . . . . 83 SER HB2 . 15565 3 33 . 1 1 7 7 SER H H 1 8.189 0.01 . 1 . . . . 84 SER H . 15565 3 34 . 1 1 7 7 SER HA H 1 4.483 0.01 . 1 . . . . 84 SER HA . 15565 3 35 . 1 1 7 7 SER HB2 H 1 4.013 0.01 . 2 . . . . 84 SER HB2 . 15565 3 36 . 1 1 7 7 SER HB3 H 1 3.954 0.01 . 2 . . . . 84 SER HB3 . 15565 3 37 . 1 1 8 8 LEU H H 1 8.120 0.01 . 1 . . . . 85 LEU H . 15565 3 38 . 1 1 8 8 LEU HA H 1 4.293 0.01 . 1 . . . . 85 LEU HA . 15565 3 39 . 1 1 8 8 LEU HB2 H 1 1.841 0.01 . 2 . . . . 85 LEU HB2 . 15565 3 40 . 1 1 8 8 LEU HD11 H 1 0.987 0.01 . 2 . . . . 85 LEU HD1 . 15565 3 41 . 1 1 8 8 LEU HD12 H 1 0.987 0.01 . 2 . . . . 85 LEU HD1 . 15565 3 42 . 1 1 8 8 LEU HD13 H 1 0.987 0.01 . 2 . . . . 85 LEU HD1 . 15565 3 43 . 1 1 8 8 LEU HD21 H 1 0.912 0.01 . 2 . . . . 85 LEU HD2 . 15565 3 44 . 1 1 8 8 LEU HD22 H 1 0.912 0.01 . 2 . . . . 85 LEU HD2 . 15565 3 45 . 1 1 8 8 LEU HD23 H 1 0.912 0.01 . 2 . . . . 85 LEU HD2 . 15565 3 46 . 1 1 8 8 LEU HG H 1 1.679 0.01 . 1 . . . . 85 LEU HG . 15565 3 47 . 1 1 9 9 GLU H H 1 8.468 0.01 . 1 . . . . 86 GLU H . 15565 3 48 . 1 1 9 9 GLU HA H 1 3.951 0.01 . 1 . . . . 86 GLU HA . 15565 3 49 . 1 1 9 9 GLU HB2 H 1 2.136 0.01 . 2 . . . . 86 GLU HB2 . 15565 3 50 . 1 1 9 9 GLU HB3 H 1 2.066 0.01 . 2 . . . . 86 GLU HB3 . 15565 3 51 . 1 1 9 9 GLU HG2 H 1 2.313 0.01 . 2 . . . . 86 GLU HG2 . 15565 3 52 . 1 1 9 9 GLU HG3 H 1 2.372 0.01 . 2 . . . . 86 GLU HG3 . 15565 3 53 . 1 1 10 10 GLU H H 1 8.157 0.01 . 1 . . . . 87 GLU H . 15565 3 54 . 1 1 10 10 GLU HA H 1 4.105 0.01 . 1 . . . . 87 GLU HA . 15565 3 55 . 1 1 10 10 GLU HB3 H 1 2.125 0.01 . 2 . . . . 87 GLU HB3 . 15565 3 56 . 1 1 10 10 GLU HG2 H 1 2.302 0.01 . 2 . . . . 87 GLU HG2 . 15565 3 57 . 1 1 10 10 GLU HG3 H 1 2.354 0.01 . 2 . . . . 87 GLU HG3 . 15565 3 58 . 1 1 11 11 TYR H H 1 8.125 0.01 . 1 . . . . 88 TYR H . 15565 3 59 . 1 1 11 11 TYR HA H 1 4.306 0.01 . 1 . . . . 88 TYR HA . 15565 3 60 . 1 1 11 11 TYR HB2 H 1 3.213 0.01 . 2 . . . . 88 TYR HB2 . 15565 3 61 . 1 1 11 11 TYR HD1 H 1 7.031 0.01 . 3 . . . . 88 TYR HD . 15565 3 62 . 1 1 11 11 TYR HD2 H 1 7.031 0.01 . 3 . . . . 88 TYR HD . 15565 3 63 . 1 1 11 11 TYR HE1 H 1 6.760 0.01 . 3 . . . . 88 TYR HE . 15565 3 64 . 1 1 11 11 TYR HE2 H 1 6.760 0.01 . 3 . . . . 88 TYR HE . 15565 3 65 . 1 1 12 12 LEU H H 1 8.714 0.01 . 1 . . . . 89 LEU H . 15565 3 66 . 1 1 12 12 LEU HA H 1 3.839 0.01 . 1 . . . . 89 LEU HA . 15565 3 67 . 1 1 12 12 LEU HB2 H 1 1.871 0.01 . 2 . . . . 89 LEU HB2 . 15565 3 68 . 1 1 12 12 LEU HD11 H 1 0.888 0.01 . 2 . . . . 89 LEU HD1 . 15565 3 69 . 1 1 12 12 LEU HD12 H 1 0.888 0.01 . 2 . . . . 89 LEU HD1 . 15565 3 70 . 1 1 12 12 LEU HD13 H 1 0.888 0.01 . 2 . . . . 89 LEU HD1 . 15565 3 71 . 1 1 12 12 LEU HG H 1 1.414 0.01 . 1 . . . . 89 LEU HG . 15565 3 72 . 1 1 13 13 ALA H H 1 8.130 0.01 . 1 . . . . 90 ALA H . 15565 3 73 . 1 1 13 13 ALA HA H 1 4.152 0.01 . 1 . . . . 90 ALA HA . 15565 3 74 . 1 1 13 13 ALA HB1 H 1 1.493 0.01 . 1 . . . . 90 ALA HB . 15565 3 75 . 1 1 13 13 ALA HB2 H 1 1.493 0.01 . 1 . . . . 90 ALA HB . 15565 3 76 . 1 1 13 13 ALA HB3 H 1 1.493 0.01 . 1 . . . . 90 ALA HB . 15565 3 77 . 1 1 14 14 SER H H 1 7.949 0.01 . 1 . . . . 91 SER H . 15565 3 78 . 1 1 14 14 SER HA H 1 4.236 0.01 . 1 . . . . 91 SER HA . 15565 3 79 . 1 1 14 14 SER HB2 H 1 3.992 0.01 . 2 . . . . 91 SER HB2 . 15565 3 80 . 1 1 14 14 SER HB3 H 1 3.992 0.01 . 2 . . . . 91 SER HB3 . 15565 3 81 . 1 1 15 15 LEU H H 1 7.574 0.01 . 1 . . . . 92 LEU H . 15565 3 82 . 1 1 15 15 LEU HA H 1 4.100 0.01 . 1 . . . . 92 LEU HA . 15565 3 83 . 1 1 15 15 LEU HB3 H 1 1.653 0.01 . 2 . . . . 92 LEU HB3 . 15565 3 84 . 1 1 15 15 LEU HD21 H 1 0.708 0.01 . 2 . . . . 92 LEU HD2 . 15565 3 85 . 1 1 15 15 LEU HD22 H 1 0.708 0.01 . 2 . . . . 92 LEU HD2 . 15565 3 86 . 1 1 15 15 LEU HD23 H 1 0.708 0.01 . 2 . . . . 92 LEU HD2 . 15565 3 87 . 1 1 15 15 LEU HG H 1 1.463 0.01 . 1 . . . . 92 LEU HG . 15565 3 88 . 1 1 16 16 GLY H H 1 8.002 0.01 . 1 . . . . 93 GLY H . 15565 3 89 . 1 1 16 16 GLY HA3 H 1 3.911 0.01 . 2 . . . . 93 GLY HA3 . 15565 3 90 . 1 1 17 17 ARG H H 1 7.788 0.01 . 1 . . . . 94 ARG H . 15565 3 91 . 1 1 17 17 ARG HA H 1 4.255 0.01 . 1 . . . . 94 ARG HA . 15565 3 92 . 1 1 17 17 ARG HB2 H 1 1.878 0.01 . 2 . . . . 94 ARG HB2 . 15565 3 93 . 1 1 17 17 ARG HB3 H 1 1.795 0.01 . 2 . . . . 94 ARG HB3 . 15565 3 94 . 1 1 17 17 ARG HD2 H 1 3.192 0.01 . 2 . . . . 94 ARG HD2 . 15565 3 95 . 1 1 17 17 ARG HD3 H 1 3.192 0.01 . 2 . . . . 94 ARG HD3 . 15565 3 96 . 1 1 17 17 ARG HG2 H 1 1.608 0.01 . 2 . . . . 94 ARG HG2 . 15565 3 97 . 1 1 17 17 ARG HG3 H 1 1.688 0.01 . 2 . . . . 94 ARG HG3 . 15565 3 98 . 1 1 18 18 LYS H H 1 8.050 0.01 . 1 . . . . 95 LYS H . 15565 3 99 . 1 1 18 18 LYS HA H 1 4.223 0.01 . 1 . . . . 95 LYS HA . 15565 3 100 . 1 1 18 18 LYS HB2 H 1 1.763 0.01 . 2 . . . . 95 LYS HB2 . 15565 3 101 . 1 1 18 18 LYS HB3 H 1 1.650 0.01 . 2 . . . . 95 LYS HB3 . 15565 3 102 . 1 1 18 18 LYS HD2 H 1 1.472 0.01 . 2 . . . . 95 LYS HD2 . 15565 3 103 . 1 1 18 18 LYS HD3 H 1 1.472 0.01 . 2 . . . . 95 LYS HD3 . 15565 3 104 . 1 1 18 18 LYS HE2 H 1 2.912 0.01 . 2 . . . . 95 LYS HE2 . 15565 3 105 . 1 1 18 18 LYS HE3 H 1 2.912 0.01 . 2 . . . . 95 LYS HE3 . 15565 3 106 . 1 1 18 18 LYS HG2 H 1 1.355 0.01 . 2 . . . . 95 LYS HG2 . 15565 3 107 . 1 1 18 18 LYS HG3 H 1 1.355 0.01 . 2 . . . . 95 LYS HG3 . 15565 3 108 . 1 1 19 19 HIS H H 1 8.252 0.01 . 1 . . . . 96 HIS H . 15565 3 109 . 1 1 19 19 HIS HA H 1 4.617 0.01 . 1 . . . . 96 HIS HA . 15565 3 110 . 1 1 19 19 HIS HB2 H 1 3.216 0.01 . 2 . . . . 96 HIS HB2 . 15565 3 111 . 1 1 19 19 HIS HB3 H 1 3.127 0.01 . 2 . . . . 96 HIS HB3 . 15565 3 112 . 1 1 19 19 HIS HD2 H 1 7.155 0.01 . 1 . . . . 96 HIS HD2 . 15565 3 113 . 1 1 21 21 ALA H H 1 8.312 0.01 . 1 . . . . 98 ALA H . 15565 3 114 . 1 1 21 21 ALA HA H 1 4.354 0.01 . 1 . . . . 98 ALA HA . 15565 3 115 . 1 1 21 21 ALA HB1 H 1 1.403 0.01 . 1 . . . . 98 ALA HB . 15565 3 116 . 1 1 21 21 ALA HB2 H 1 1.403 0.01 . 1 . . . . 98 ALA HB . 15565 3 117 . 1 1 21 21 ALA HB3 H 1 1.403 0.01 . 1 . . . . 98 ALA HB . 15565 3 118 . 1 1 22 22 VAL H H 1 8.082 0.01 . 1 . . . . 99 VAL H . 15565 3 119 . 1 1 22 22 VAL HA H 1 4.121 0.01 . 1 . . . . 99 VAL HA . 15565 3 120 . 1 1 22 22 VAL HB H 1 2.107 0.01 . 1 . . . . 99 VAL HB . 15565 3 121 . 1 1 22 22 VAL HG11 H 1 0.952 0.01 . 2 . . . . 99 VAL HG1 . 15565 3 122 . 1 1 22 22 VAL HG12 H 1 0.952 0.01 . 2 . . . . 99 VAL HG1 . 15565 3 123 . 1 1 22 22 VAL HG13 H 1 0.952 0.01 . 2 . . . . 99 VAL HG1 . 15565 3 124 . 1 1 22 22 VAL HG21 H 1 0.952 0.01 . 2 . . . . 99 VAL HG2 . 15565 3 125 . 1 1 22 22 VAL HG22 H 1 0.952 0.01 . 2 . . . . 99 VAL HG2 . 15565 3 126 . 1 1 22 22 VAL HG23 H 1 0.952 0.01 . 2 . . . . 99 VAL HG2 . 15565 3 stop_ save_