################################### # 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 15489 _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 4 '2D 1H-1H TOCSY' . . . 15489 1 13 '2D 1H-1H TOCSY' . . . 15489 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 1 1 AYA H H 1 8.36 0.01 . 1 . . . . 1 AYA H . 15489 1 2 . 1 1 1 1 AYA HA H 1 4.28 0.01 . 1 . . . . 1 AYA HA . 15489 1 3 . 1 1 1 1 AYA HB H 1 1.40 0.01 . 1 . . . . 1 AYA HB . 15489 1 4 . 1 1 1 1 AYA HM H 1 2.02 0.01 . 1 . . . . 1 AYA HM . 15489 1 5 . 1 1 1 1 AYA C C 13 177.10 0.10 . 1 . . . . 1 AYA C . 15489 1 6 . 1 1 1 1 AYA CA C 13 52.80 0.05 . 1 . . . . 1 AYA CA . 15489 1 7 . 1 1 1 1 AYA CB C 13 8.90 0.05 . 1 . . . . 1 AYA CB . 15489 1 8 . 1 1 1 1 AYA CT C 13 176.60 0.10 . 1 . . . . 1 AYA CT . 15489 1 9 . 1 1 1 1 AYA CM C 13 24.30 0.05 . 1 . . . . 1 AYA CM . 15489 1 10 . 1 1 1 1 AYA N N 15 129.10 0.05 . 1 . . . . 1 AYA N . 15489 1 11 . 1 1 2 2 DHAX H H 1 9.76 0.01 . 1 . . . . 2 DHAX H . 15489 1 12 . 1 1 2 2 DHAX HB1 H 1 5.66 0.01 . 1 . . . . 2 DHAX HB1 . 15489 1 13 . 1 1 2 2 DHAX HB2 H 1 5.55 0.01 . 1 . . . . 2 DHAX HB2 . 15489 1 14 . 1 1 2 2 DHAX C C 13 169.30 0.10 . 1 . . . . 2 DHAX C . 15489 1 15 . 1 1 2 2 DHAX CA C 13 137.80 0.05 . 1 . . . . 2 DHAX CA . 15489 1 16 . 1 1 2 2 DHAX CB C 13 116.30 0.05 . 1 . . . . 2 DHAX CB . 15489 1 17 . 1 1 2 2 DHAX N N 15 125.06 0.05 . 1 . . . . 2 DHAX N . 15489 1 18 . 1 1 3 3 ILE H H 1 8.08 0.01 . 1 . . . . 3 ILE H . 15489 1 19 . 1 1 3 3 ILE HA H 1 4.18 0.01 . 1 . . . . 3 ILE HA . 15489 1 20 . 1 1 3 3 ILE HB H 1 1.89 0.01 . 1 . . . . 3 ILE HB . 15489 1 21 . 1 1 3 3 ILE HD11 H 1 0.85 0.01 . 1 . . . . 3 ILE HD1 . 15489 1 22 . 1 1 3 3 ILE HD12 H 1 0.85 0.01 . 1 . . . . 3 ILE HD1 . 15489 1 23 . 1 1 3 3 ILE HD13 H 1 0.85 0.01 . 1 . . . . 3 ILE HD1 . 15489 1 24 . 1 1 3 3 ILE HG12 H 1 1.18 0.01 . 1 . . . . 3 ILE HG12 . 15489 1 25 . 1 1 3 3 ILE HG13 H 1 1.18 0.01 . 1 . . . . 3 ILE HG13 . 15489 1 26 . 1 1 3 3 ILE HG21 H 1 0.90 0.01 . 1 . . . . 3 ILE HG2 . 15489 1 27 . 1 1 3 3 ILE HG22 H 1 0.90 0.01 . 1 . . . . 3 ILE HG2 . 15489 1 28 . 1 1 3 3 ILE HG23 H 1 0.90 0.01 . 1 . . . . 3 ILE HG2 . 15489 1 29 . 1 1 3 3 ILE C C 13 175.90 0.10 . 1 . . . . 3 ILE C . 15489 1 30 . 1 1 3 3 ILE CA C 13 61.60 0.05 . 1 . . . . 3 ILE CA . 15489 1 31 . 1 1 3 3 ILE CB C 13 38.50 0.05 . 1 . . . . 3 ILE CB . 15489 1 32 . 1 1 3 3 ILE CD1 C 13 12.80 0.05 . 1 . . . . 3 ILE CD1 . 15489 1 33 . 1 1 3 3 ILE CG2 C 13 17.60 0.05 . 1 . . . . 3 ILE CG2 . 15489 1 34 . 1 1 3 3 ILE N N 15 119.40 0.05 . 1 . . . . 3 ILE N . 15489 1 35 . 1 1 4 4 ILE H H 1 8.17 0.01 . 1 . . . . 4 ILE H . 15489 1 36 . 1 1 4 4 ILE HA H 1 4.22 0.01 . 1 . . . . 4 ILE HA . 15489 1 37 . 1 1 4 4 ILE HB H 1 1.85 0.01 . 1 . . . . 4 ILE HB . 15489 1 38 . 1 1 4 4 ILE HD11 H 1 0.81 0.01 . 1 . . . . 4 ILE HD1 . 15489 1 39 . 1 1 4 4 ILE HD12 H 1 0.81 0.01 . 1 . . . . 4 ILE HD1 . 15489 1 40 . 1 1 4 4 ILE HD13 H 1 0.81 0.01 . 1 . . . . 4 ILE HD1 . 15489 1 41 . 1 1 4 4 ILE HG12 H 1 1.16 0.01 . 2 . . . . 4 ILE HG12 . 15489 1 42 . 1 1 4 4 ILE HG13 H 1 1.47 0.01 . 2 . . . . 4 ILE HG13 . 15489 1 43 . 1 1 4 4 ILE HG21 H 1 0.83 0.01 . 1 . . . . 4 ILE HG2 . 15489 1 44 . 1 1 4 4 ILE HG22 H 1 0.83 0.01 . 1 . . . . 4 ILE HG2 . 15489 1 45 . 1 1 4 4 ILE HG23 H 1 0.83 0.01 . 1 . . . . 4 ILE HG2 . 15489 1 46 . 1 1 4 4 ILE C C 13 176.20 0.10 . 1 . . . . 4 ILE C . 15489 1 47 . 1 1 4 4 ILE CA C 13 60.90 0.05 . 1 . . . . 4 ILE CA . 15489 1 48 . 1 1 4 4 ILE CB C 13 38.30 0.05 . 1 . . . . 4 ILE CB . 15489 1 49 . 1 1 4 4 ILE CD1 C 13 12.60 0.05 . 1 . . . . 4 ILE CD1 . 15489 1 50 . 1 1 4 4 ILE CG1 C 13 27.40 0.05 . 1 . . . . 4 ILE CG1 . 15489 1 51 . 1 1 4 4 ILE CG2 C 13 17.50 0.05 . 1 . . . . 4 ILE CG2 . 15489 1 52 . 1 1 4 4 ILE N N 15 124.38 0.05 . 1 . . . . 4 ILE N . 15489 1 53 . 1 1 5 5 LYS H H 1 8.47 0.01 . 1 . . . . 5 LYS H . 15489 1 54 . 1 1 5 5 LYS HA H 1 4.41 0.01 . 1 . . . . 5 LYS HA . 15489 1 55 . 1 1 5 5 LYS HB2 H 1 1.90 0.01 . 2 . . . . 5 LYS HB2 . 15489 1 56 . 1 1 5 5 LYS HB3 H 1 1.82 0.01 . 2 . . . . 5 LYS HB3 . 15489 1 57 . 1 1 5 5 LYS HD2 H 1 1.68 0.01 . 1 . . . . 5 LYS HD2 . 15489 1 58 . 1 1 5 5 LYS HD3 H 1 1.68 0.01 . 1 . . . . 5 LYS HD3 . 15489 1 59 . 1 1 5 5 LYS HE2 H 1 2.98 0.01 . 1 . . . . 5 LYS HE2 . 15489 1 60 . 1 1 5 5 LYS HE3 H 1 2.98 0.01 . 1 . . . . 5 LYS HE3 . 15489 1 61 . 1 1 5 5 LYS HG2 H 1 1.50 0.01 . 2 . . . . 5 LYS HG2 . 15489 1 62 . 1 1 5 5 LYS HG3 H 1 1.42 0.01 . 2 . . . . 5 LYS HG3 . 15489 1 63 . 1 1 5 5 LYS C C 13 176.30 0.10 . 1 . . . . 5 LYS C . 15489 1 64 . 1 1 5 5 LYS CA C 13 56.60 0.05 . 1 . . . . 5 LYS CA . 15489 1 65 . 1 1 5 5 LYS CB C 13 33.20 0.05 . 1 . . . . 5 LYS CB . 15489 1 66 . 1 1 5 5 LYS CD C 13 29.00 0.05 . 1 . . . . 5 LYS CD . 15489 1 67 . 1 1 5 5 LYS CE C 13 41.90 0.05 . 1 . . . . 5 LYS CE . 15489 1 68 . 1 1 5 5 LYS CG C 13 24.90 0.05 . 1 . . . . 5 LYS CG . 15489 1 69 . 1 1 5 5 LYS N N 15 125.45 0.05 . 1 . . . . 5 LYS N . 15489 1 70 . 1 1 6 6 DHBX H H 1 9.73 0.01 . 1 . . . . 6 DHBX H . 15489 1 71 . 1 1 6 6 DHBX HA H 1 6.70 0.01 . 1 . . . . 6 DHBX HA . 15489 1 72 . 1 1 6 6 DHBX HB H 1 1.81 0.01 . 1 . . . . 6 DHBX HB . 15489 1 73 . 1 1 6 6 DHBX HD11 H 1 169.00 0.10 . 1 . . . . 6 DHBX HD11 . 15489 1 74 . 1 1 6 6 DHBX HD12 H 1 130.40 0.05 . 1 . . . . 6 DHBX HD12 . 15489 1 75 . 1 1 6 6 DHBX HD13 H 1 136.90 0.05 . 1 . . . . 6 DHBX HD13 . 15489 1 76 . 1 1 6 6 DHBX HG12 H 1 15.40 0.05 . 1 . . . . 6 DHBX HG12 . 15489 1 77 . 1 1 6 6 DHBX HG13 H 1 122.09 0.05 . 1 . . . . 6 DHBX HG13 . 15489 1 78 . 1 1 7 7 DHBX H H 1 9.11 0.01 . 1 . . . . 7 DHBX H . 15489 1 79 . 1 1 7 7 DHBX HB1 H 1 6.77 0.01 . 1 . . . . 7 DHBX HB1 . 15489 1 80 . 1 1 7 7 DHBX HG1 H 1 1.75 0.01 . 1 . . . . 7 DHBX HG1 . 15489 1 81 . 1 1 7 7 DHBX C C 13 168.90 0.10 . 1 . . . . 7 DHBX C . 15489 1 82 . 1 1 7 7 DHBX CA C 13 130.30 0.05 . 1 . . . . 7 DHBX CA . 15489 1 83 . 1 1 7 7 DHBX CB C 13 137.90 0.05 . 1 . . . . 7 DHBX CB . 15489 1 84 . 1 1 7 7 DHBX CG1 C 13 15.40 0.05 . 1 . . . . 7 DHBX CG1 . 15489 1 85 . 1 1 7 7 DHBX N N 15 115.94 0.05 . 1 . . . . 7 DHBX N . 15489 1 86 . 1 1 8 8 ILE H H 1 7.76 0.01 . 1 . . . . 8 ILE H . 15489 1 87 . 1 1 8 8 ILE HA H 1 4.18 0.01 . 1 . . . . 8 ILE HA . 15489 1 88 . 1 1 8 8 ILE HB H 1 1.90 0.01 . 1 . . . . 8 ILE HB . 15489 1 89 . 1 1 8 8 ILE HD11 H 1 0.85 0.01 . 1 . . . . 8 ILE HD1 . 15489 1 90 . 1 1 8 8 ILE HD12 H 1 0.85 0.01 . 1 . . . . 8 ILE HD1 . 15489 1 91 . 1 1 8 8 ILE HD13 H 1 0.85 0.01 . 1 . . . . 8 ILE HD1 . 15489 1 92 . 1 1 8 8 ILE HG12 H 1 1.48 0.01 . 2 . . . . 8 ILE HG12 . 15489 1 93 . 1 1 8 8 ILE HG13 H 1 1.19 0.01 . 2 . . . . 8 ILE HG13 . 15489 1 94 . 1 1 8 8 ILE HG21 H 1 0.90 0.01 . 1 . . . . 8 ILE HG2 . 15489 1 95 . 1 1 8 8 ILE HG22 H 1 0.90 0.01 . 1 . . . . 8 ILE HG2 . 15489 1 96 . 1 1 8 8 ILE HG23 H 1 0.90 0.01 . 1 . . . . 8 ILE HG2 . 15489 1 97 . 1 1 8 8 ILE CA C 13 61.60 0.05 . 1 . . . . 8 ILE CA . 15489 1 98 . 1 1 8 8 ILE CB C 13 38.40 0.05 . 1 . . . . 8 ILE CB . 15489 1 99 . 1 1 8 8 ILE CD1 C 13 12.80 0.05 . 1 . . . . 8 ILE CD1 . 15489 1 100 . 1 1 8 8 ILE CG1 C 13 27.50 0.05 . 1 . . . . 8 ILE CG1 . 15489 1 101 . 1 1 8 8 ILE CG2 C 13 17.60 0.05 . 1 . . . . 8 ILE CG2 . 15489 1 102 . 1 1 8 8 ILE N N 15 118.17 0.05 . 1 . . . . 8 ILE N . 15489 1 103 . 1 1 9 9 LYS H H 1 8.27 0.01 . 1 . . . . 9 LYS H . 15489 1 104 . 1 1 9 9 LYS HA H 1 4.30 0.01 . 1 . . . . 9 LYS HA . 15489 1 105 . 1 1 9 9 LYS HB2 H 1 1.78 0.01 . 1 . . . . 9 LYS HB2 . 15489 1 106 . 1 1 9 9 LYS HB3 H 1 1.78 0.01 . 1 . . . . 9 LYS HB3 . 15489 1 107 . 1 1 9 9 LYS HD2 H 1 1.63 0.01 . 1 . . . . 9 LYS HD2 . 15489 1 108 . 1 1 9 9 LYS HD3 H 1 1.63 0.01 . 1 . . . . 9 LYS HD3 . 15489 1 109 . 1 1 9 9 LYS HE2 H 1 2.98 0.01 . 1 . . . . 9 LYS HE2 . 15489 1 110 . 1 1 9 9 LYS HE3 H 1 2.98 0.01 . 1 . . . . 9 LYS HE3 . 15489 1 111 . 1 1 9 9 LYS HG2 H 1 1.45 0.01 . 2 . . . . 9 LYS HG2 . 15489 1 112 . 1 1 9 9 LYS HG3 H 1 1.38 0.01 . 2 . . . . 9 LYS HG3 . 15489 1 113 . 1 1 9 9 LYS C C 13 176.20 0.10 . 1 . . . . 9 LYS C . 15489 1 114 . 1 1 9 9 LYS CA C 13 56.30 0.05 . 1 . . . . 9 LYS CA . 15489 1 115 . 1 1 9 9 LYS CB C 13 32.80 0.05 . 1 . . . . 9 LYS CB . 15489 1 116 . 1 1 9 9 LYS CD C 13 28.90 0.05 . 1 . . . . 9 LYS CD . 15489 1 117 . 1 1 9 9 LYS CE C 13 41.90 0.05 . 1 . . . . 9 LYS CE . 15489 1 118 . 1 1 9 9 LYS CG C 13 25.00 0.05 . 1 . . . . 9 LYS CG . 15489 1 119 . 1 1 9 9 LYS N N 15 123.46 0.05 . 1 . . . . 9 LYS N . 15489 1 120 . 1 1 10 10 VAL H H 1 7.98 0.01 . 1 . . . . 10 VAL H . 15489 1 121 . 1 1 10 10 VAL HA H 1 4.05 0.01 . 1 . . . . 10 VAL HA . 15489 1 122 . 1 1 10 10 VAL HB H 1 2.09 0.01 . 1 . . . . 10 VAL HB . 15489 1 123 . 1 1 10 10 VAL HG11 H 1 0.94 0.01 . 1 . . . . 10 VAL HG1 . 15489 1 124 . 1 1 10 10 VAL HG12 H 1 0.94 0.01 . 1 . . . . 10 VAL HG1 . 15489 1 125 . 1 1 10 10 VAL HG13 H 1 0.94 0.01 . 1 . . . . 10 VAL HG1 . 15489 1 126 . 1 1 10 10 VAL HG21 H 1 0.94 0.01 . 1 . . . . 10 VAL HG2 . 15489 1 127 . 1 1 10 10 VAL HG22 H 1 0.94 0.01 . 1 . . . . 10 VAL HG2 . 15489 1 128 . 1 1 10 10 VAL HG23 H 1 0.94 0.01 . 1 . . . . 10 VAL HG2 . 15489 1 129 . 1 1 10 10 VAL CA C 13 63.00 0.05 . 1 . . . . 10 VAL CA . 15489 1 130 . 1 1 10 10 VAL CB C 13 32.50 0.05 . 1 . . . . 10 VAL CB . 15489 1 131 . 1 1 10 10 VAL CG1 C 13 21.20 0.05 . 1 . . . . 10 VAL CG1 . 15489 1 132 . 1 1 10 10 VAL CG2 C 13 21.20 0.05 . 1 . . . . 10 VAL CG2 . 15489 1 133 . 1 1 10 10 VAL N N 15 120.78 0.05 . 1 . . . . 10 VAL N . 15489 1 134 . 1 1 11 11 ALAS H H 1 8.24 0.01 . 1 . . . . 11 ALAs H . 15489 1 135 . 1 1 11 11 ALAS HA H 1 4.54 0.01 . 1 . . . . 11 ALAs HA . 15489 1 136 . 1 1 11 11 ALAS HB2 H 1 3.18 0.01 . 1 . . . . 11 ALAs HB2 . 15489 1 137 . 1 1 11 11 ALAS HB3 H 1 3.03 0.01 . 1 . . . . 11 ALAs HB3 . 15489 1 138 . 1 1 11 11 ALAS CA C 13 56.20 0.05 . 1 . . . . 11 ALAs CA . 15489 1 139 . 1 1 11 11 ALAS CB C 13 36.20 0.05 . 1 . . . . 11 ALAs CB . 15489 1 140 . 1 1 11 11 ALAS N N 15 121.01 0.05 . 1 . . . . 11 ALAs N . 15489 1 141 . 1 1 11 11 ALAS C C 13 178.0 0.1 . 1 . . . . 11 ALAs N . 15489 1 142 . 1 1 12 12 LYS H H 1 8.39 0.01 . 1 . . . . 12 LYS H . 15489 1 143 . 1 1 12 12 LYS HA H 1 4.18 0.01 . 1 . . . . 12 LYS HA . 15489 1 144 . 1 1 12 12 LYS HB2 H 1 1.88 0.01 . 1 . . . . 12 LYS HB2 . 15489 1 145 . 1 1 12 12 LYS HB3 H 1 1.88 0.01 . 1 . . . . 12 LYS HB3 . 15489 1 146 . 1 1 12 12 LYS HD2 H 1 1.65 0.01 . 1 . . . . 12 LYS HD2 . 15489 1 147 . 1 1 12 12 LYS HD3 H 1 1.65 0.01 . 1 . . . . 12 LYS HD3 . 15489 1 148 . 1 1 12 12 LYS HE2 H 1 2.99 0.01 . 1 . . . . 12 LYS HE2 . 15489 1 149 . 1 1 12 12 LYS HE3 H 1 2.99 0.01 . 1 . . . . 12 LYS HE3 . 15489 1 150 . 1 1 12 12 LYS HG2 H 1 1.44 0.01 . 2 . . . . 12 LYS HG2 . 15489 1 151 . 1 1 12 12 LYS HG3 H 1 1.34 0.01 . 2 . . . . 12 LYS HG3 . 15489 1 152 . 1 1 12 12 LYS C C 13 176.30 0.10 . 1 . . . . 12 LYS C . 15489 1 153 . 1 1 12 12 LYS CA C 13 56.80 0.05 . 1 . . . . 12 LYS CA . 15489 1 154 . 1 1 12 12 LYS CB C 13 31.50 0.05 . 1 . . . . 12 LYS CB . 15489 1 155 . 1 1 12 12 LYS CD C 13 28.90 0.05 . 1 . . . . 12 LYS CD . 15489 1 156 . 1 1 12 12 LYS CE C 13 41.90 0.05 . 1 . . . . 12 LYS CE . 15489 1 157 . 1 1 12 12 LYS CG C 13 25.00 0.05 . 1 . . . . 12 LYS CG . 15489 1 158 . 1 1 12 12 LYS N N 15 121.18 0.05 . 1 . . . . 12 LYS N . 15489 1 159 . 1 1 13 13 ALA H H 1 7.98 0.01 . 1 . . . . 13 ALA H . 15489 1 160 . 1 1 13 13 ALA HA H 1 4.26 0.01 . 1 . . . . 13 ALA HA . 15489 1 161 . 1 1 13 13 ALA HB1 H 1 1.49 0.01 . 1 . . . . 13 ALA HB . 15489 1 162 . 1 1 13 13 ALA HB2 H 1 1.49 0.01 . 1 . . . . 13 ALA HB . 15489 1 163 . 1 1 13 13 ALA HB3 H 1 1.49 0.01 . 1 . . . . 13 ALA HB . 15489 1 164 . 1 1 13 13 ALA C C 13 178.00 0.10 . 1 . . . . 13 ALA C . 15489 1 165 . 1 1 13 13 ALA CA C 13 54.50 0.05 . 1 . . . . 13 ALA CA . 15489 1 166 . 1 1 13 13 ALA CB C 13 19.10 0.05 . 1 . . . . 13 ALA CB . 15489 1 167 . 1 1 13 13 ALA N N 15 122.82 0.05 . 1 . . . . 13 ALA N . 15489 1 168 . 1 1 14 14 VAL H H 1 7.97 0.01 . 1 . . . . 14 VAL H . 15489 1 169 . 1 1 14 14 VAL HA H 1 4.06 0.01 . 1 . . . . 14 VAL HA . 15489 1 170 . 1 1 14 14 VAL HB H 1 2.22 0.01 . 1 . . . . 14 VAL HB . 15489 1 171 . 1 1 14 14 VAL HG11 H 1 0.95 0.01 . 1 . . . . 14 VAL HG1 . 15489 1 172 . 1 1 14 14 VAL HG12 H 1 0.95 0.01 . 1 . . . . 14 VAL HG1 . 15489 1 173 . 1 1 14 14 VAL HG13 H 1 0.95 0.01 . 1 . . . . 14 VAL HG1 . 15489 1 174 . 1 1 14 14 VAL HG21 H 1 0.95 0.01 . 1 . . . . 14 VAL HG2 . 15489 1 175 . 1 1 14 14 VAL HG22 H 1 0.95 0.01 . 1 . . . . 14 VAL HG2 . 15489 1 176 . 1 1 14 14 VAL HG23 H 1 0.95 0.01 . 1 . . . . 14 VAL HG2 . 15489 1 177 . 1 1 14 14 VAL C C 13 175.90 0.10 . 1 . . . . 14 VAL C . 15489 1 178 . 1 1 14 14 VAL CA C 13 63.00 0.05 . 1 . . . . 14 VAL CA . 15489 1 179 . 1 1 14 14 VAL CB C 13 31.90 0.05 . 1 . . . . 14 VAL CB . 15489 1 180 . 1 1 14 14 VAL CG1 C 13 21.20 0.05 . 1 . . . . 14 VAL CG1 . 15489 1 181 . 1 1 14 14 VAL CG2 C 13 21.20 0.05 . 1 . . . . 14 VAL CG2 . 15489 1 182 . 1 1 14 14 VAL N N 15 115.44 0.05 . 1 . . . . 14 VAL N . 15489 1 183 . 1 1 15 15 ALAS H H 1 7.91 0.01 . 1 . . . . 15 ALAS H . 15489 1 184 . 1 1 15 15 ALAS HA H 1 4.55 0.01 . 1 . . . . 15 ALAS HA . 15489 1 185 . 1 1 15 15 ALAS HB2 H 1 3.08 0.01 . 1 . . . . 15 ALAS HB2 . 15489 1 186 . 1 1 15 15 ALAS HB3 H 1 3.08 0.01 . 1 . . . . 15 ALAS HB3 . 15489 1 187 . 1 1 15 15 ALAS C C 13 174.20 0.10 . 1 . . . . 15 ALAS C . 15489 1 188 . 1 1 15 15 ALAS CA C 13 55.80 0.05 . 1 . . . . 15 ALAS CA . 15489 1 189 . 1 1 15 15 ALAS CB C 13 37.00 0.05 . 1 . . . . 15 ALAS CB . 15489 1 190 . 1 1 15 15 ALAS N N 15 119.62 0.05 . 1 . . . . 15 ALAS N . 15489 1 191 . 1 1 16 16 LYS H H 1 7.94 0.01 . 1 . . . . 16 LYS H . 15489 1 192 . 1 1 16 16 LYS HA H 1 4.26 0.01 . 1 . . . . 16 LYS HA . 15489 1 193 . 1 1 16 16 LYS HB2 H 1 1.82 0.01 . 1 . . . . 16 LYS HB2 . 15489 1 194 . 1 1 16 16 LYS HB3 H 1 1.82 0.01 . 1 . . . . 16 LYS HB3 . 15489 1 195 . 1 1 16 16 LYS HD2 H 1 1.68 0.01 . 1 . . . . 16 LYS HD2 . 15489 1 196 . 1 1 16 16 LYS HD3 H 1 1.68 0.01 . 1 . . . . 16 LYS HD3 . 15489 1 197 . 1 1 16 16 LYS HE2 H 1 2.97 0.01 . 1 . . . . 16 LYS HE2 . 15489 1 198 . 1 1 16 16 LYS HE3 H 1 2.97 0.01 . 1 . . . . 16 LYS HE3 . 15489 1 199 . 1 1 16 16 LYS HG2 H 1 1.46 0.01 . 2 . . . . 16 LYS HG2 . 15489 1 200 . 1 1 16 16 LYS HG3 H 1 1.37 0.01 . 2 . . . . 16 LYS HG3 . 15489 1 201 . 1 1 16 16 LYS CA C 13 57.20 0.05 . 1 . . . . 16 LYS CA . 15489 1 202 . 1 1 16 16 LYS CB C 13 32.50 0.05 . 1 . . . . 16 LYS CB . 15489 1 203 . 1 1 16 16 LYS CE C 13 41.90 0.05 . 1 . . . . 16 LYS CE . 15489 1 204 . 1 1 16 16 LYS CG C 13 25.00 0.05 . 1 . . . . 16 LYS CG . 15489 1 205 . 1 1 16 16 LYS N N 15 121.75 0.05 . 1 . . . . 16 LYS N . 15489 1 206 . 1 1 17 17 ABUX H H 1 8.68 0.01 . 1 . . . . 17 ABUX H . 15489 1 207 . 1 1 17 17 ABUX HA H 1 4.94 0.01 . 1 . . . . 17 ABUX HA . 15489 1 208 . 1 1 17 17 ABUX HB H 1 3.59 0.01 . 1 . . . . 17 ABUX HB . 15489 1 209 . 1 1 17 17 ABUX HG1 H 1 1.34 0.01 . 1 . . . . 17 ABUX HG1 . 15489 1 210 . 1 1 17 17 ABUX C C 13 175.20 0.10 . 1 . . . . 17 ABUX C . 15489 1 211 . 1 1 17 17 ABUX CA C 13 61.40 0.05 . 1 . . . . 17 ABUX CA . 15489 1 212 . 1 1 17 17 ABUX CB C 13 50.30 0.05 . 1 . . . . 17 ABUX CB . 15489 1 213 . 1 1 17 17 ABUX N N 15 116.96 0.05 . 1 . . . . 17 ABUX N . 15489 1 214 . 1 1 18 18 LEU HA H 1 4.63 0.01 . 1 . . . . 18 LEU HA . 15489 1 215 . 1 1 18 18 LEU HB2 H 1 1.83 0.01 . 2 . . . . 18 LEU HB2 . 15489 1 216 . 1 1 18 18 LEU HB3 H 1 1.59 0.01 . 2 . . . . 18 LEU HB3 . 15489 1 217 . 1 1 18 18 LEU HD11 H 1 0.97 0.01 . 2 . . . . 18 LEU HD1 . 15489 1 218 . 1 1 18 18 LEU HD12 H 1 0.97 0.01 . 2 . . . . 18 LEU HD1 . 15489 1 219 . 1 1 18 18 LEU HD13 H 1 0.97 0.01 . 2 . . . . 18 LEU HD1 . 15489 1 220 . 1 1 18 18 LEU HD21 H 1 0.91 0.01 . 2 . . . . 18 LEU HD2 . 15489 1 221 . 1 1 18 18 LEU HD22 H 1 0.91 0.01 . 2 . . . . 18 LEU HD2 . 15489 1 222 . 1 1 18 18 LEU HD23 H 1 0.91 0.01 . 2 . . . . 18 LEU HD2 . 15489 1 223 . 1 1 18 18 LEU HG H 1 1.50 0.01 . 1 . . . . 18 LEU HG . 15489 1 224 . 1 1 18 18 LEU CA C 13 55.60 0.05 . 1 . . . . 18 LEU CA . 15489 1 225 . 1 1 18 18 LEU CB C 13 40.60 0.05 . 1 . . . . 18 LEU CB . 15489 1 226 . 1 1 18 18 LEU CD1 C 13 24.00 0.05 . 2 . . . . 18 LEU CD1 . 15489 1 227 . 1 1 18 18 LEU CD2 C 13 25.00 0.05 . 2 . . . . 18 LEU CD2 . 15489 1 228 . 1 1 18 18 LEU CG C 13 27.30 0.05 . 1 . . . . 18 LEU CG . 15489 1 229 . 1 1 18 18 LEU N N 15 127.30 0.05 . 1 . . . . 18 LEU N . 15489 1 230 . 1 1 19 19 ABUX H H 1 9.37 0.01 . 1 . . . . 19 ABUX H . 15489 1 231 . 1 1 19 19 ABUX HA H 1 4.80 0.01 . 1 . . . . 19 ABUX HA . 15489 1 232 . 1 1 19 19 ABUX HB H 1 3.48 0.01 . 1 . . . . 19 ABUX HB . 15489 1 233 . 1 1 19 19 ABUX HG1 H 1 1.41 0.01 . 1 . . . . 19 ABUX HG1 . 15489 1 234 . 1 1 19 19 ABUX C C 13 175.20 0.20 . 1 . . . . 19 ABUX C . 15489 1 235 . 1 1 19 19 ABUX CA C 13 62.40 0.05 . 1 . . . . 19 ABUX CA . 15489 1 236 . 1 1 19 19 ABUX CB C 13 46.70 0.05 . 1 . . . . 19 ABUX CB . 15489 1 237 . 1 1 19 19 ABUX CG1 C 13 22.80 0.05 . 1 . . . . 19 ABUX CG1 . 15489 1 238 . 1 1 19 19 ABUX N N 15 121.36 0.05 . 1 . . . . 19 ABUX N . 15489 1 239 . 1 1 20 20 ALAS H H 1 7.78 0.01 . 1 . . . . 20 ALAS H . 15489 1 240 . 1 1 20 20 ALAS HA H 1 3.90 0.01 . 1 . . . . 20 ALAS HA . 15489 1 241 . 1 1 20 20 ALAS HB2 H 1 3.76 0.01 . 2 . . . . 20 ALAS HB2 . 15489 1 242 . 1 1 20 20 ALAS HB3 H 1 2.82 0.01 . 2 . . . . 20 ALAS HB3 . 15489 1 243 . 1 1 20 20 ALAS C C 13 175.10 0.10 . 1 . . . . 20 ALAS C . 15489 1 244 . 1 1 20 20 ALAS CA C 13 59.50 0.05 . 1 . . . . 20 ALAS CA . 15489 1 245 . 1 1 20 20 ALAS CB C 13 39.70 0.05 . 1 . . . . 20 ALAS CB . 15489 1 246 . 1 1 20 20 ALAS N N 15 121.33 0.05 . 1 . . . . 20 ALAS N . 15489 1 247 . 1 1 21 21 ILE H H 1 8.32 0.01 . 1 . . . . 21 ILE H . 15489 1 248 . 1 1 21 21 ILE HA H 1 4.40 0.01 . 1 . . . . 21 ILE HA . 15489 1 249 . 1 1 21 21 ILE HB H 1 2.00 0.01 . 1 . . . . 21 ILE HB . 15489 1 250 . 1 1 21 21 ILE HD11 H 1 0.87 0.01 . 1 . . . . 21 ILE HD1 . 15489 1 251 . 1 1 21 21 ILE HD12 H 1 0.87 0.01 . 1 . . . . 21 ILE HD1 . 15489 1 252 . 1 1 21 21 ILE HD13 H 1 0.87 0.01 . 1 . . . . 21 ILE HD1 . 15489 1 253 . 1 1 21 21 ILE HG12 H 1 1.33 0.01 . 2 . . . . 21 ILE HG12 . 15489 1 254 . 1 1 21 21 ILE HG13 H 1 1.08 0.01 . 2 . . . . 21 ILE HG13 . 15489 1 255 . 1 1 21 21 ILE HG21 H 1 0.89 0.01 . 1 . . . . 21 ILE HG2 . 15489 1 256 . 1 1 21 21 ILE HG22 H 1 0.89 0.01 . 1 . . . . 21 ILE HG2 . 15489 1 257 . 1 1 21 21 ILE HG23 H 1 0.89 0.01 . 1 . . . . 21 ILE HG2 . 15489 1 258 . 1 1 21 21 ILE C C 13 175.20 0.10 . 1 . . . . 21 ILE C . 15489 1 259 . 1 1 21 21 ILE CA C 13 60.80 0.05 . 1 . . . . 21 ILE CA . 15489 1 260 . 1 1 21 21 ILE CB C 13 37.80 0.05 . 1 . . . . 21 ILE CB . 15489 1 261 . 1 1 21 21 ILE CD1 C 13 13.50 0.05 . 1 . . . . 21 ILE CD1 . 15489 1 262 . 1 1 21 21 ILE CG1 C 13 26.90 0.05 . 1 . . . . 21 ILE CG1 . 15489 1 263 . 1 1 21 21 ILE CG2 C 13 17.90 0.05 . 1 . . . . 21 ILE CG2 . 15489 1 264 . 1 1 21 21 ILE N N 15 117.07 0.05 . 1 . . . . 21 ILE N . 15489 1 265 . 1 1 22 22 ALAS H H 1 8.03 0.01 . 1 . . . . 22 ALAS H . 15489 1 266 . 1 1 22 22 ALAS HA H 1 4.57 0.01 . 1 . . . . 22 ALAS HA . 15489 1 267 . 1 1 22 22 ALAS HB2 H 1 3.56 0.01 . 2 . . . . 22 ALAS HB2 . 15489 1 268 . 1 1 22 22 ALAS HB3 H 1 2.80 0.01 . 2 . . . . 22 ALAS HB3 . 15489 1 269 . 1 1 22 22 ALAS C C 13 175.00 0.10 . 1 . . . . 22 ALAS C . 15489 1 270 . 1 1 22 22 ALAS CA C 13 54.60 0.05 . 1 . . . . 22 ALAS CA . 15489 1 271 . 1 1 22 22 ALAS CB C 13 40.80 0.05 . 1 . . . . 22 ALAS CB . 15489 1 272 . 1 1 22 22 ALAS N N 15 122.24 0.05 . 1 . . . . 22 ALAS N . 15489 1 273 . 1 1 23 23 ABUX H H 1 8.55 0.01 . 1 . . . . 23 ABUX H . 15489 1 274 . 1 1 23 23 ABUX HA H 1 4.86 0.01 . 2 . . . . 23 ABUX HA . 15489 1 275 . 1 1 23 23 ABUX HB H 1 3.48 0.01 . 2 . . . . 23 ABUX HB . 15489 1 276 . 1 1 23 23 ABUX HG1 H 1 1.34 0.01 . 1 . . . . 23 ABUX HG1 . 15489 1 277 . 1 1 23 23 ABUX CA C 13 61.00 0.05 . 1 . . . . 23 ABUX CA . 15489 1 278 . 1 1 23 23 ABUX CB C 13 49.60 0.05 . 1 . . . . 23 ABUX CB . 15489 1 279 . 1 1 23 23 ABUX CG1 C 13 22.70 0.05 . 1 . . . . 23 ABUX CG1 . 15489 1 280 . 1 1 23 23 ABUX N N 15 113.12 0.05 . 1 . . . . 23 ABUX N . 15489 1 281 . 1 1 24 24 GLY H H 1 8.66 0.01 . 1 . . . . 24 GLY H . 15489 1 282 . 1 1 24 24 GLY HA2 H 1 4.16 0.01 . 2 . . . . 24 GLY HA2 . 15489 1 283 . 1 1 24 24 GLY HA3 H 1 3.64 0.01 . 2 . . . . 24 GLY HA3 . 15489 1 284 . 1 1 24 24 GLY CA C 13 46.30 0.05 . 1 . . . . 24 GLY CA . 15489 1 285 . 1 1 24 24 GLY N N 15 113.18 0.05 . 1 . . . . 24 GLY N . 15489 1 286 . 1 1 25 25 ALAS H H 1 8.85 0.01 . 1 . . . . 25 ALAS H . 15489 1 287 . 1 1 25 25 ALAS HA H 1 4.53 0.01 . 1 . . . . 25 ALAS HA . 15489 1 288 . 1 1 25 25 ALAS HB2 H 1 3.11 0.01 . 2 . . . . 25 ALAS HB2 . 15489 1 289 . 1 1 25 25 ALAS HB3 H 1 2.97 0.01 . 2 . . . . 25 ALAS HB3 . 15489 1 290 . 1 1 25 25 ALAS CA C 13 56.20 0.05 . 1 . . . . 25 ALAS CA . 15489 1 291 . 1 1 25 25 ALAS CB C 13 33.80 0.05 . 1 . . . . 25 ALAS CB . 15489 1 292 . 1 1 25 25 ALAS N N 15 126.25 0.05 . 1 . . . . 25 ALAS N . 15489 1 293 . 1 1 26 26 ALAS H H 1 8.24 0.01 . 1 . . . . 26 ALAS H . 15489 1 294 . 1 1 26 26 ALAS HA H 1 4.09 0.01 . 1 . . . . 26 ALAS HA . 15489 1 295 . 1 1 26 26 ALAS HB2 H 1 3.62 0.01 . 1 . . . . 26 ALAS HB2 . 15489 1 296 . 1 1 26 26 ALAS HB3 H 1 2.85 0.01 . 2 . . . . 26 ALAS HB3 . 15489 1 297 . 1 1 26 26 ALAS C C 13 173.30 0.10 . 2 . . . . 26 ALAS C . 15489 1 298 . 1 1 26 26 ALAS CA C 13 57.30 0.05 . 1 . . . . 26 ALAS CA . 15489 1 299 . 1 1 26 26 ALAS CB C 13 37.00 0.05 . 1 . . . . 26 ALAS CB . 15489 1 300 . 1 1 26 26 ALAS N N 15 119.74 0.05 . 1 . . . . 26 ALAS N . 15489 1 301 . 1 1 27 27 DHAX H H 1 9.11 0.01 . 1 . . . . 27 DHAX H . 15489 1 302 . 1 1 27 27 DHAX HB1 H 1 5.96 0.01 . 2 . . . . 27 DHAX HB1 . 15489 1 303 . 1 1 27 27 DHAX HB2 H 1 5.68 0.01 . 2 . . . . 27 DHAX HB2 . 15489 1 304 . 1 1 27 27 DHAX C C 13 168.30 0.05 . 1 . . . . 27 DHAX C . 15489 1 305 . 1 1 27 27 DHAX CA C 13 136.70 0.05 . 1 . . . . 27 DHAX CA . 15489 1 306 . 1 1 27 27 DHAX CB C 13 113.20 0.05 . 1 . . . . 27 DHAX CB . 15489 1 307 . 1 1 27 27 DHAX N N 15 123.00 0.05 . 1 . . . . 27 DHAX N . 15489 1 308 . 1 1 28 28 ASN H H 1 8.84 0.01 . 1 . . . . 28 ASN H . 15489 1 309 . 1 1 28 28 ASN HA H 1 4.69 0.01 . 1 . . . . 28 ASN HA . 15489 1 310 . 1 1 28 28 ASN HB2 H 1 2.95 0.01 . 2 . . . . 28 ASN HB2 . 15489 1 311 . 1 1 28 28 ASN HB3 H 1 2.72 0.01 . 2 . . . . 28 ASN HB3 . 15489 1 312 . 1 1 28 28 ASN HD21 H 1 7.60 0.01 . 1 . . . . 28 ASN HD21 . 15489 1 313 . 1 1 28 28 ASN HD22 H 1 6.89 0.01 . 1 . . . . 28 ASN HD22 . 15489 1 314 . 1 1 28 28 ASN CA C 13 53.40 0.05 . 1 . . . . 28 ASN CA . 15489 1 315 . 1 1 28 28 ASN CB C 13 37.40 0.05 . 1 . . . . 28 ASN CB . 15489 1 316 . 1 1 28 28 ASN CG C 13 177.90 0.10 . 1 . . . . 28 ASN CG . 15489 1 317 . 1 1 28 28 ASN N N 15 117.18 0.05 . 1 . . . . 28 ASN N . 15489 1 318 . 1 1 28 28 ASN ND2 N 15 112.13 0.05 . 1 . . . . 28 ASN ND2 . 15489 1 319 . 1 1 29 29 ALAS H H 1 8.29 0.01 . 1 . . . . 29 ALAS H . 15489 1 320 . 1 1 29 29 ALAS HA H 1 4.53 0.01 . 1 . . . . 29 ALAS HA . 15489 1 321 . 1 1 29 29 ALAS HB2 H 1 3.17 0.01 . 2 . . . . 29 ALAS HB2 . 15489 1 322 . 1 1 29 29 ALAS HB3 H 1 2.95 0.01 . 2 . . . . 29 ALAS HB3 . 15489 1 323 . 1 1 29 29 ALAS C C 13 174.50 0.10 . 1 . . . . 29 ALAS C . 15489 1 324 . 1 1 29 29 ALAS CA C 13 55.10 0.05 . 1 . . . . 29 ALAS CA . 15489 1 325 . 1 1 29 29 ALAS CB C 13 36.40 0.05 . 1 . . . . 29 ALAS CB . 15489 1 326 . 1 1 29 29 ALAS N N 15 118.22 0.05 . 1 . . . . 29 ALAS N . 15489 1 327 . 1 1 30 30 LYS H H 1 8.51 0.01 . 1 . . . . 30 LYS H . 15489 1 328 . 1 1 30 30 LYS HA H 1 4.33 0.01 . 1 . . . . 30 LYS HA . 15489 1 329 . 1 1 30 30 LYS HB2 H 1 1.91 0.01 . 2 . . . . 30 LYS HB2 . 15489 1 330 . 1 1 30 30 LYS HB3 H 1 1.77 0.01 . 2 . . . . 30 LYS HB3 . 15489 1 331 . 1 1 30 30 LYS HD2 H 1 1.66 0.01 . 1 . . . . 30 LYS HD2 . 15489 1 332 . 1 1 30 30 LYS HD3 H 1 1.66 0.01 . 1 . . . . 30 LYS HD3 . 15489 1 333 . 1 1 30 30 LYS HE2 H 1 2.96 0.01 . 1 . . . . 30 LYS HE2 . 15489 1 334 . 1 1 30 30 LYS HE3 H 1 2.96 0.01 . 1 . . . . 30 LYS HE3 . 15489 1 335 . 1 1 30 30 LYS HG2 H 1 1.42 0.01 . 1 . . . . 30 LYS HG2 . 15489 1 336 . 1 1 30 30 LYS HG3 H 1 1.42 0.01 . 1 . . . . 30 LYS HG3 . 15489 1 337 . 1 1 30 30 LYS CA C 13 56.40 0.05 . 1 . . . . 30 LYS CA . 15489 1 338 . 1 1 30 30 LYS CB C 13 32.80 0.05 . 1 . . . . 30 LYS CB . 15489 1 339 . 1 1 30 30 LYS CD C 13 29.10 0.05 . 1 . . . . 30 LYS CD . 15489 1 340 . 1 1 30 30 LYS CG C 13 25.00 0.05 . 1 . . . . 30 LYS CG . 15489 1 341 . 1 1 30 30 LYS N N 15 122.94 0.05 . 1 . . . . 30 LYS N . 15489 1 stop_ save_