################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34295 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.1 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 100ms NOESY' . . . 34295 1 2 '2D 100ms NOESY' . . . 34295 1 3 '2D 1H-1H TOCSY' . . . 34295 1 4 '2D 1H-1H TOCSY' . . . 34295 1 5 '1H-15N HSQC' . . . 34295 1 6 '2D 1H-1H 250ms NOESY' . . . 34295 1 7 '2D 1H-1H 250ms NOESY' . . . 34295 1 8 '1H-13N HSQC' . . . 34295 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 ACE H1 H 1 2.096 0.006 . 1 . . . . A 0 ACE H1 . 34295 1 2 . 1 1 1 1 ACE H2 H 1 2.096 0.006 . 1 . . . . A 0 ACE H2 . 34295 1 3 . 1 1 1 1 ACE H3 H 1 2.096 0.006 . 1 . . . . A 0 ACE H3 . 34295 1 4 . 1 1 1 1 ACE CH3 H 1 23.405 0.000 . 1 . . . . A 0 ACE CH3 . 34295 1 5 . 1 1 2 2 PRO HA H 1 3.532 0.021 . 1 . . . . A 1 PRO HA . 34295 1 6 . 1 1 2 2 PRO HB2 H 1 1.923 0.000 . 1 . . . . A 1 PRO HB2 . 34295 1 7 . 1 1 2 2 PRO HB3 H 1 1.923 0.000 . 1 . . . . A 1 PRO HB3 . 34295 1 8 . 1 1 2 2 PRO HG2 H 1 1.922 0.001 . 2 . . . . A 1 PRO HG2 . 34295 1 9 . 1 1 2 2 PRO HG3 H 1 1.866 0.005 . 2 . . . . A 1 PRO HG3 . 34295 1 10 . 1 1 2 2 PRO HD2 H 1 3.566 0.006 . 2 . . . . A 1 PRO HD2 . 34295 1 11 . 1 1 2 2 PRO HD3 H 1 3.522 0.020 . 2 . . . . A 1 PRO HD3 . 34295 1 12 . 1 1 2 2 PRO CA C 13 59.814 0.000 . 1 . . . . A 1 PRO CA . 34295 1 13 . 1 1 3 3 PRO HA H 1 4.413 0.009 . 1 . . . . A 2 PRO HA . 34295 1 14 . 1 1 3 3 PRO HB2 H 1 2.338 0.033 . 2 . . . . A 2 PRO HB2 . 34295 1 15 . 1 1 3 3 PRO HB3 H 1 1.981 0.012 . 2 . . . . A 2 PRO HB3 . 34295 1 16 . 1 1 3 3 PRO HG2 H 1 1.686 0.004 . 2 . . . . A 2 PRO HG2 . 34295 1 17 . 1 1 3 3 PRO HG3 H 1 1.742 0.011 . 2 . . . . A 2 PRO HG3 . 34295 1 18 . 1 1 3 3 PRO HD2 H 1 3.138 0.011 . 2 . . . . A 2 PRO HD2 . 34295 1 19 . 1 1 3 3 PRO HD3 H 1 3.219 0.014 . 2 . . . . A 2 PRO HD3 . 34295 1 20 . 1 1 3 3 PRO CA C 13 61.792 0.000 . 1 . . . . A 2 PRO CA . 34295 1 21 . 1 1 3 3 PRO CD C 13 48.893 0.006 . 1 . . . . A 2 PRO CD . 34295 1 22 . 1 1 4 4 LYS H H 1 8.736 0.006 . 1 . . . . A 3 LYS H . 34295 1 23 . 1 1 4 4 LYS HA H 1 4.325 0.010 . 1 . . . . A 3 LYS HA . 34295 1 24 . 1 1 4 4 LYS HB2 H 1 1.684 0.000 . 1 . . . . A 3 LYS HB2 . 34295 1 25 . 1 1 4 4 LYS HB3 H 1 1.684 0.000 . 1 . . . . A 3 LYS HB3 . 34295 1 26 . 1 1 4 4 LYS HE2 H 1 2.994 0.000 . 1 . . . . A 3 LYS HE2 . 34295 1 27 . 1 1 4 4 LYS HE3 H 1 2.994 0.000 . 1 . . . . A 3 LYS HE3 . 34295 1 28 . 1 1 4 4 LYS N N 15 122.219 0.000 . 1 . . . . A 3 LYS N . 34295 1 29 . 1 1 5 5 LYS H H 1 8.630 0.005 . 1 . . . . A 4 LYS H . 34295 1 30 . 1 1 5 5 LYS HA H 1 3.146 0.011 . 1 . . . . A 4 LYS HA . 34295 1 31 . 1 1 5 5 LYS HB2 H 1 1.494 0.000 . 2 . . . . A 4 LYS HB2 . 34295 1 32 . 1 1 5 5 LYS HB3 H 1 1.250 0.022 . 2 . . . . A 4 LYS HB3 . 34295 1 33 . 1 1 5 5 LYS HG2 H 1 0.702 0.004 . 1 . . . . A 4 LYS HG2 . 34295 1 34 . 1 1 5 5 LYS HG3 H 1 0.702 0.004 . 1 . . . . A 4 LYS HG3 . 34295 1 35 . 1 1 5 5 LYS HD2 H 1 1.566 0.000 . 1 . . . . A 4 LYS HD2 . 34295 1 36 . 1 1 5 5 LYS HD3 H 1 1.566 0.000 . 1 . . . . A 4 LYS HD3 . 34295 1 37 . 1 1 5 5 LYS HE2 H 1 2.985 0.000 . 2 . . . . A 4 LYS HE2 . 34295 1 38 . 1 1 5 5 LYS HE3 H 1 2.981 0.004 . 2 . . . . A 4 LYS HE3 . 34295 1 39 . 1 1 5 5 LYS CA C 13 53.919 0.000 . 1 . . . . A 4 LYS CA . 34295 1 40 . 1 1 5 5 LYS N N 15 128.845 0.000 . 1 . . . . A 4 LYS N . 34295 1 41 . 1 1 6 6 PRO HA H 1 4.404 0.008 . 1 . . . . A 5 PRO HA . 34295 1 42 . 1 1 6 6 PRO HB2 H 1 2.405 0.006 . 2 . . . . A 5 PRO HB2 . 34295 1 43 . 1 1 6 6 PRO HB3 H 1 1.925 0.010 . 2 . . . . A 5 PRO HB3 . 34295 1 44 . 1 1 6 6 PRO HG2 H 1 1.667 0.010 . 2 . . . . A 5 PRO HG2 . 34295 1 45 . 1 1 6 6 PRO HG3 H 1 1.718 0.000 . 2 . . . . A 5 PRO HG3 . 34295 1 46 . 1 1 6 6 PRO HD2 H 1 3.449 0.005 . 2 . . . . A 5 PRO HD2 . 34295 1 47 . 1 1 6 6 PRO HD3 H 1 3.028 0.006 . 2 . . . . A 5 PRO HD3 . 34295 1 48 . 1 1 6 6 PRO CA C 13 61.771 0.000 . 1 . . . . A 5 PRO CA . 34295 1 49 . 1 1 7 7 LYS H H 1 8.727 0.006 . 1 . . . . A 6 LYS H . 34295 1 50 . 1 1 7 7 LYS HA H 1 4.185 0.009 . 1 . . . . A 6 LYS HA . 34295 1 51 . 1 1 7 7 LYS HB2 H 1 1.682 0.007 . 1 . . . . A 6 LYS HB2 . 34295 1 52 . 1 1 7 7 LYS HB3 H 1 1.682 0.007 . 1 . . . . A 6 LYS HB3 . 34295 1 53 . 1 1 7 7 LYS HG2 H 1 1.356 0.000 . 1 . . . . A 6 LYS HG2 . 34295 1 54 . 1 1 7 7 LYS HG3 H 1 1.356 0.000 . 1 . . . . A 6 LYS HG3 . 34295 1 55 . 1 1 7 7 LYS HD2 H 1 1.421 0.001 . 2 . . . . A 6 LYS HD2 . 34295 1 56 . 1 1 7 7 LYS HD3 H 1 1.422 0.000 . 2 . . . . A 6 LYS HD3 . 34295 1 57 . 1 1 7 7 LYS HE2 H 1 2.997 0.002 . 1 . . . . A 6 LYS HE2 . 34295 1 58 . 1 1 7 7 LYS HE3 H 1 2.997 0.002 . 1 . . . . A 6 LYS HE3 . 34295 1 59 . 1 1 7 7 LYS N N 15 123.851 0.000 . 1 . . . . A 6 LYS N . 34295 1 60 . 1 1 8 8 LYS H H 1 8.549 0.003 . 1 . . . . A 7 LYS H . 34295 1 61 . 1 1 8 8 LYS HA H 1 3.518 0.004 . 1 . . . . A 7 LYS HA . 34295 1 62 . 1 1 8 8 LYS HB2 H 1 1.531 0.021 . 2 . . . . A 7 LYS HB2 . 34295 1 63 . 1 1 8 8 LYS HB3 H 1 1.570 0.005 . 2 . . . . A 7 LYS HB3 . 34295 1 64 . 1 1 8 8 LYS HG2 H 1 1.041 0.004 . 2 . . . . A 7 LYS HG2 . 34295 1 65 . 1 1 8 8 LYS HG3 H 1 1.363 0.005 . 2 . . . . A 7 LYS HG3 . 34295 1 66 . 1 1 8 8 LYS HD2 H 1 1.578 0.000 . 1 . . . . A 7 LYS HD2 . 34295 1 67 . 1 1 8 8 LYS HD3 H 1 1.578 0.000 . 1 . . . . A 7 LYS HD3 . 34295 1 68 . 1 1 8 8 LYS HE2 H 1 2.950 0.007 . 2 . . . . A 7 LYS HE2 . 34295 1 69 . 1 1 8 8 LYS HE3 H 1 2.955 0.003 . 2 . . . . A 7 LYS HE3 . 34295 1 70 . 1 1 8 8 LYS CA C 13 54.214 0.000 . 1 . . . . A 7 LYS CA . 34295 1 71 . 1 1 8 8 LYS N N 15 127.980 0.000 . 1 . . . . A 7 LYS N . 34295 1 72 . 1 1 9 9 PRO HA H 1 4.331 0.005 . 1 . . . . A 8 PRO HA . 34295 1 73 . 1 1 9 9 PRO HB2 H 1 1.755 0.011 . 2 . . . . A 8 PRO HB2 . 34295 1 74 . 1 1 9 9 PRO HB3 H 1 1.672 0.010 . 2 . . . . A 8 PRO HB3 . 34295 1 75 . 1 1 9 9 PRO HG2 H 1 2.168 0.009 . 1 . . . . A 8 PRO HG2 . 34295 1 76 . 1 1 9 9 PRO HD2 H 1 2.799 0.010 . 2 . . . . A 8 PRO HD2 . 34295 1 77 . 1 1 9 9 PRO HD3 H 1 2.969 0.010 . 2 . . . . A 8 PRO HD3 . 34295 1 78 . 1 1 9 9 PRO CA C 13 62.146 0.000 . 1 . . . . A 8 PRO CA . 34295 1 79 . 1 1 9 9 PRO CD C 13 49.705 0.000 . 1 . . . . A 8 PRO CD . 34295 1 80 . 1 1 10 10 GLY H H 1 8.354 0.002 . 1 . . . . A 9 GLY H . 34295 1 81 . 1 1 10 10 GLY HA2 H 1 3.871 0.009 . 2 . . . . A 9 GLY HA2 . 34295 1 82 . 1 1 10 10 GLY HA3 H 1 4.038 0.009 . 2 . . . . A 9 GLY HA3 . 34295 1 83 . 1 1 10 10 GLY CA C 13 43.710 0.003 . 1 . . . . A 9 GLY CA . 34295 1 84 . 1 1 10 10 GLY N N 15 108.328 0.000 . 1 . . . . A 9 GLY N . 34295 1 85 . 1 1 11 11 ASP H H 1 8.522 0.003 . 1 . . . . A 10 ASP H . 34295 1 86 . 1 1 11 11 ASP HA H 1 4.329 0.009 . 1 . . . . A 10 ASP HA . 34295 1 87 . 1 1 11 11 ASP HB2 H 1 2.652 0.011 . 2 . . . . A 10 ASP HB2 . 34295 1 88 . 1 1 11 11 ASP HB3 H 1 2.537 0.010 . 2 . . . . A 10 ASP HB3 . 34295 1 89 . 1 1 11 11 ASP CB C 13 40.024 0.004 . 1 . . . . A 10 ASP CB . 34295 1 90 . 1 1 11 11 ASP N N 15 119.162 0.000 . 1 . . . . A 10 ASP N . 34295 1 91 . 1 1 12 12 ASN H H 1 8.638 0.007 . 1 . . . . A 11 ASN H . 34295 1 92 . 1 1 12 12 ASN HA H 1 4.667 0.004 . 1 . . . . A 11 ASN HA . 34295 1 93 . 1 1 12 12 ASN HB2 H 1 2.864 0.008 . 2 . . . . A 11 ASN HB2 . 34295 1 94 . 1 1 12 12 ASN HB3 H 1 2.867 0.006 . 2 . . . . A 11 ASN HB3 . 34295 1 95 . 1 1 12 12 ASN HD21 H 1 7.720 0.002 . 1 . . . . A 11 ASN HD21 . 34295 1 96 . 1 1 12 12 ASN HD22 H 1 7.020 0.002 . 1 . . . . A 11 ASN HD22 . 34295 1 97 . 1 1 12 12 ASN CA C 13 52.135 0.000 . 1 . . . . A 11 ASN CA . 34295 1 98 . 1 1 12 12 ASN CB C 13 36.985 0.000 . 1 . . . . A 11 ASN CB . 34295 1 99 . 1 1 12 12 ASN N N 15 116.249 0.000 . 1 . . . . A 11 ASN N . 34295 1 100 . 1 1 12 12 ASN ND2 N 15 113.664 0.005 . 1 . . . . A 11 ASN ND2 . 34295 1 101 . 1 1 13 13 ALA H H 1 7.449 0.009 . 1 . . . . A 12 ALA H . 34295 1 102 . 1 1 13 13 ALA HA H 1 4.290 0.007 . 1 . . . . A 12 ALA HA . 34295 1 103 . 1 1 13 13 ALA HB1 H 1 1.420 0.038 . 1 . . . . A 12 ALA HB1 . 34295 1 104 . 1 1 13 13 ALA HB2 H 1 1.420 0.038 . 1 . . . . A 12 ALA HB2 . 34295 1 105 . 1 1 13 13 ALA HB3 H 1 1.420 0.038 . 1 . . . . A 12 ALA HB3 . 34295 1 106 . 1 1 13 13 ALA CA C 13 52.044 0.000 . 1 . . . . A 12 ALA CA . 34295 1 107 . 1 1 13 13 ALA CB C 13 21.949 0.000 . 1 . . . . A 12 ALA CB . 34295 1 108 . 1 1 13 13 ALA N N 15 122.598 0.000 . 1 . . . . A 12 ALA N . 34295 1 109 . 1 1 14 14 THR H H 1 7.790 0.006 . 1 . . . . A 13 THR H . 34295 1 110 . 1 1 14 14 THR HA H 1 4.576 0.008 . 1 . . . . A 13 THR HA . 34295 1 111 . 1 1 14 14 THR HB H 1 4.837 0.004 . 1 . . . . A 13 THR HB . 34295 1 112 . 1 1 14 14 THR HG1 H 1 5.767 0.000 . 1 . . . . A 13 THR HG1 . 34295 1 113 . 1 1 14 14 THR HG21 H 1 1.450 0.005 . 1 . . . . A 13 THR HG21 . 34295 1 114 . 1 1 14 14 THR HG22 H 1 1.450 0.005 . 1 . . . . A 13 THR HG22 . 34295 1 115 . 1 1 14 14 THR HG23 H 1 1.450 0.005 . 1 . . . . A 13 THR HG23 . 34295 1 116 . 1 1 14 14 THR CA C 13 59.206 0.000 . 1 . . . . A 13 THR CA . 34295 1 117 . 1 1 14 14 THR CB C 13 67.815 0.000 . 1 . . . . A 13 THR CB . 34295 1 118 . 1 1 14 14 THR N N 15 111.964 0.000 . 1 . . . . A 13 THR N . 34295 1 119 . 1 1 15 15 PRO HA H 1 4.259 0.012 . 1 . . . . A 14 PRO HA . 34295 1 120 . 1 1 15 15 PRO HB2 H 1 1.968 0.006 . 2 . . . . A 14 PRO HB2 . 34295 1 121 . 1 1 15 15 PRO HB3 H 1 2.095 0.005 . 2 . . . . A 14 PRO HB3 . 34295 1 122 . 1 1 15 15 PRO HG2 H 1 2.262 0.009 . 2 . . . . A 14 PRO HG2 . 34295 1 123 . 1 1 15 15 PRO HG3 H 1 2.430 0.008 . 2 . . . . A 14 PRO HG3 . 34295 1 124 . 1 1 15 15 PRO HD2 H 1 3.944 0.026 . 2 . . . . A 14 PRO HD2 . 34295 1 125 . 1 1 15 15 PRO HD3 H 1 3.959 0.022 . 2 . . . . A 14 PRO HD3 . 34295 1 126 . 1 1 15 15 PRO CA C 13 65.179 0.000 . 1 . . . . A 14 PRO CA . 34295 1 127 . 1 1 15 15 PRO CD C 13 49.792 0.000 . 1 . . . . A 14 PRO CD . 34295 1 128 . 1 1 16 16 GLU H H 1 9.082 0.005 . 1 . . . . A 15 GLU H . 34295 1 129 . 1 1 16 16 GLU HA H 1 4.153 0.011 . 1 . . . . A 15 GLU HA . 34295 1 130 . 1 1 16 16 GLU HB2 H 1 2.131 0.010 . 2 . . . . A 15 GLU HB2 . 34295 1 131 . 1 1 16 16 GLU HB3 H 1 1.978 0.013 . 2 . . . . A 15 GLU HB3 . 34295 1 132 . 1 1 16 16 GLU HG2 H 1 2.436 0.011 . 2 . . . . A 15 GLU HG2 . 34295 1 133 . 1 1 16 16 GLU HG3 H 1 2.333 0.010 . 2 . . . . A 15 GLU HG3 . 34295 1 134 . 1 1 16 16 GLU N N 15 118.003 0.000 . 1 . . . . A 15 GLU N . 34295 1 135 . 1 1 17 17 LYS H H 1 7.901 0.005 . 1 . . . . A 16 LYS H . 34295 1 136 . 1 1 17 17 LYS HA H 1 4.243 0.008 . 1 . . . . A 16 LYS HA . 34295 1 137 . 1 1 17 17 LYS HB2 H 1 2.086 0.006 . 2 . . . . A 16 LYS HB2 . 34295 1 138 . 1 1 17 17 LYS HB3 H 1 1.875 0.008 . 2 . . . . A 16 LYS HB3 . 34295 1 139 . 1 1 17 17 LYS HG2 H 1 1.550 0.000 . 2 . . . . A 16 LYS HG2 . 34295 1 140 . 1 1 17 17 LYS HG3 H 1 1.391 0.000 . 2 . . . . A 16 LYS HG3 . 34295 1 141 . 1 1 17 17 LYS HE2 H 1 3.020 0.000 . 1 . . . . A 16 LYS HE2 . 34295 1 142 . 1 1 17 17 LYS HE3 H 1 3.020 0.000 . 1 . . . . A 16 LYS HE3 . 34295 1 143 . 1 1 17 17 LYS CA C 13 58.053 0.000 . 1 . . . . A 16 LYS CA . 34295 1 144 . 1 1 17 17 LYS N N 15 122.960 0.000 . 1 . . . . A 16 LYS N . 34295 1 145 . 1 1 18 18 LEU H H 1 8.407 0.003 . 1 . . . . A 17 LEU H . 34295 1 146 . 1 1 18 18 LEU HA H 1 4.150 0.007 . 1 . . . . A 17 LEU HA . 34295 1 147 . 1 1 18 18 LEU HB2 H 1 1.657 0.037 . 2 . . . . A 17 LEU HB2 . 34295 1 148 . 1 1 18 18 LEU HB3 H 1 1.861 0.011 . 2 . . . . A 17 LEU HB3 . 34295 1 149 . 1 1 18 18 LEU HD11 H 1 0.847 0.000 . 2 . . . . A 17 LEU HD11 . 34295 1 150 . 1 1 18 18 LEU HD12 H 1 0.847 0.000 . 2 . . . . A 17 LEU HD12 . 34295 1 151 . 1 1 18 18 LEU HD13 H 1 0.847 0.000 . 2 . . . . A 17 LEU HD13 . 34295 1 152 . 1 1 18 18 LEU HD21 H 1 0.884 0.000 . 2 . . . . A 17 LEU HD21 . 34295 1 153 . 1 1 18 18 LEU HD22 H 1 0.884 0.000 . 2 . . . . A 17 LEU HD22 . 34295 1 154 . 1 1 18 18 LEU HD23 H 1 0.884 0.000 . 2 . . . . A 17 LEU HD23 . 34295 1 155 . 1 1 18 18 LEU N N 15 122.152 0.000 . 1 . . . . A 17 LEU N . 34295 1 156 . 1 1 19 19 ALA H H 1 8.367 0.005 . 1 . . . . A 18 ALA H . 34295 1 157 . 1 1 19 19 ALA HA H 1 4.271 0.000 . 1 . . . . A 18 ALA HA . 34295 1 158 . 1 1 19 19 ALA HB1 H 1 1.513 0.008 . 1 . . . . A 18 ALA HB1 . 34295 1 159 . 1 1 19 19 ALA HB2 H 1 1.513 0.008 . 1 . . . . A 18 ALA HB2 . 34295 1 160 . 1 1 19 19 ALA HB3 H 1 1.513 0.008 . 1 . . . . A 18 ALA HB3 . 34295 1 161 . 1 1 19 19 ALA N N 15 122.215 0.000 . 1 . . . . A 18 ALA N . 34295 1 162 . 1 1 20 20 ALA H H 1 7.963 0.003 . 1 . . . . A 19 ALA H . 34295 1 163 . 1 1 20 20 ALA HA H 1 4.227 0.008 . 1 . . . . A 19 ALA HA . 34295 1 164 . 1 1 20 20 ALA HB1 H 1 1.599 0.007 . 1 . . . . A 19 ALA HB1 . 34295 1 165 . 1 1 20 20 ALA HB2 H 1 1.599 0.007 . 1 . . . . A 19 ALA HB2 . 34295 1 166 . 1 1 20 20 ALA HB3 H 1 1.599 0.007 . 1 . . . . A 19 ALA HB3 . 34295 1 167 . 1 1 20 20 ALA N N 15 121.794 0.000 . 1 . . . . A 19 ALA N . 34295 1 168 . 1 1 21 21 TYR H H 1 8.075 0.003 . 1 . . . . A 20 TYR H . 34295 1 169 . 1 1 21 21 TYR HA H 1 4.482 0.005 . 1 . . . . A 20 TYR HA . 34295 1 170 . 1 1 21 21 TYR HB2 H 1 3.189 0.008 . 2 . . . . A 20 TYR HB2 . 34295 1 171 . 1 1 21 21 TYR HB3 H 1 3.246 0.007 . 2 . . . . A 20 TYR HB3 . 34295 1 172 . 1 1 21 21 TYR HD1 H 1 7.151 0.029 . 1 . . . . A 20 TYR HD1 . 34295 1 173 . 1 1 21 21 TYR HD2 H 1 7.151 0.029 . 1 . . . . A 20 TYR HD2 . 34295 1 174 . 1 1 21 21 TYR HE1 H 1 6.572 0.009 . 1 . . . . A 20 TYR HE1 . 34295 1 175 . 1 1 21 21 TYR HE2 H 1 6.572 0.009 . 1 . . . . A 20 TYR HE2 . 34295 1 176 . 1 1 21 21 TYR CA C 13 60.208 0.000 . 1 . . . . A 20 TYR CA . 34295 1 177 . 1 1 21 21 TYR N N 15 120.415 0.000 . 1 . . . . A 20 TYR N . 34295 1 178 . 1 1 22 22 GLU H H 1 8.249 0.005 . 1 . . . . A 21 GLU H . 34295 1 179 . 1 1 22 22 GLU HA H 1 3.661 0.007 . 1 . . . . A 21 GLU HA . 34295 1 180 . 1 1 22 22 GLU HB2 H 1 2.113 0.002 . 2 . . . . A 21 GLU HB2 . 34295 1 181 . 1 1 22 22 GLU HB3 H 1 2.154 0.001 . 2 . . . . A 21 GLU HB3 . 34295 1 182 . 1 1 22 22 GLU HG2 H 1 2.554 0.004 . 2 . . . . A 21 GLU HG2 . 34295 1 183 . 1 1 22 22 GLU HG3 H 1 2.394 0.004 . 2 . . . . A 21 GLU HG3 . 34295 1 184 . 1 1 22 22 GLU CA C 13 59.098 0.049 . 1 . . . . A 21 GLU CA . 34295 1 185 . 1 1 22 22 GLU N N 15 118.620 0.000 . 1 . . . . A 21 GLU N . 34295 1 186 . 1 1 23 23 LYS H H 1 7.631 0.012 . 1 . . . . A 22 LYS H . 34295 1 187 . 1 1 23 23 LYS HA H 1 4.145 0.015 . 1 . . . . A 22 LYS HA . 34295 1 188 . 1 1 23 23 LYS HB2 H 1 1.999 0.009 . 2 . . . . A 22 LYS HB2 . 34295 1 189 . 1 1 23 23 LYS HB3 H 1 2.001 0.006 . 2 . . . . A 22 LYS HB3 . 34295 1 190 . 1 1 23 23 LYS HG2 H 1 1.639 0.009 . 1 . . . . A 22 LYS HG2 . 34295 1 191 . 1 1 23 23 LYS HG3 H 1 1.639 0.009 . 1 . . . . A 22 LYS HG3 . 34295 1 192 . 1 1 23 23 LYS HD2 H 1 1.459 0.000 . 1 . . . . A 22 LYS HD2 . 34295 1 193 . 1 1 23 23 LYS HD3 H 1 1.459 0.000 . 1 . . . . A 22 LYS HD3 . 34295 1 194 . 1 1 23 23 LYS HE2 H 1 3.007 0.000 . 1 . . . . A 22 LYS HE2 . 34295 1 195 . 1 1 23 23 LYS HE3 H 1 3.007 0.000 . 1 . . . . A 22 LYS HE3 . 34295 1 196 . 1 1 23 23 LYS N N 15 119.856 0.000 . 1 . . . . A 22 LYS N . 34295 1 197 . 1 1 24 24 GLU H H 1 8.370 0.005 . 1 . . . . A 23 GLU H . 34295 1 198 . 1 1 24 24 GLU HA H 1 4.084 0.003 . 1 . . . . A 23 GLU HA . 34295 1 199 . 1 1 24 24 GLU HB2 H 1 1.986 0.006 . 2 . . . . A 23 GLU HB2 . 34295 1 200 . 1 1 24 24 GLU HB3 H 1 2.230 0.008 . 2 . . . . A 23 GLU HB3 . 34295 1 201 . 1 1 24 24 GLU HG2 H 1 2.558 0.004 . 2 . . . . A 23 GLU HG2 . 34295 1 202 . 1 1 24 24 GLU HG3 H 1 2.225 0.001 . 2 . . . . A 23 GLU HG3 . 34295 1 203 . 1 1 24 24 GLU N N 15 122.454 0.000 . 1 . . . . A 23 GLU N . 34295 1 204 . 1 1 25 25 LEU H H 1 9.226 0.001 . 1 . . . . A 24 LEU H . 34295 1 205 . 1 1 25 25 LEU HA H 1 3.943 0.006 . 1 . . . . A 24 LEU HA . 34295 1 206 . 1 1 25 25 LEU HB2 H 1 1.463 0.008 . 2 . . . . A 24 LEU HB2 . 34295 1 207 . 1 1 25 25 LEU HB3 H 1 1.571 0.001 . 2 . . . . A 24 LEU HB3 . 34295 1 208 . 1 1 25 25 LEU HD11 H 1 0.860 0.005 . 2 . . . . A 24 LEU HD11 . 34295 1 209 . 1 1 25 25 LEU HD12 H 1 0.860 0.005 . 2 . . . . A 24 LEU HD12 . 34295 1 210 . 1 1 25 25 LEU HD13 H 1 0.860 0.005 . 2 . . . . A 24 LEU HD13 . 34295 1 211 . 1 1 25 25 LEU HD21 H 1 0.902 0.003 . 2 . . . . A 24 LEU HD21 . 34295 1 212 . 1 1 25 25 LEU HD22 H 1 0.902 0.003 . 2 . . . . A 24 LEU HD22 . 34295 1 213 . 1 1 25 25 LEU HD23 H 1 0.902 0.003 . 2 . . . . A 24 LEU HD23 . 34295 1 214 . 1 1 25 25 LEU CA C 13 57.346 0.000 . 1 . . . . A 24 LEU CA . 34295 1 215 . 1 1 25 25 LEU N N 15 123.915 0.000 . 1 . . . . A 24 LEU N . 34295 1 216 . 1 1 26 26 ALA H H 1 7.749 0.004 . 1 . . . . A 25 ALA H . 34295 1 217 . 1 1 26 26 ALA HA H 1 4.228 0.002 . 1 . . . . A 25 ALA HA . 34295 1 218 . 1 1 26 26 ALA HB1 H 1 1.513 0.012 . 1 . . . . A 25 ALA HB1 . 34295 1 219 . 1 1 26 26 ALA HB2 H 1 1.513 0.012 . 1 . . . . A 25 ALA HB2 . 34295 1 220 . 1 1 26 26 ALA HB3 H 1 1.513 0.012 . 1 . . . . A 25 ALA HB3 . 34295 1 221 . 1 1 26 26 ALA N N 15 121.208 0.000 . 1 . . . . A 25 ALA N . 34295 1 222 . 1 1 27 27 ALA H H 1 7.798 0.006 . 1 . . . . A 26 ALA H . 34295 1 223 . 1 1 27 27 ALA HA H 1 4.205 0.004 . 1 . . . . A 26 ALA HA . 34295 1 224 . 1 1 27 27 ALA HB1 H 1 1.560 0.008 . 1 . . . . A 26 ALA HB1 . 34295 1 225 . 1 1 27 27 ALA HB2 H 1 1.560 0.008 . 1 . . . . A 26 ALA HB2 . 34295 1 226 . 1 1 27 27 ALA HB3 H 1 1.560 0.008 . 1 . . . . A 26 ALA HB3 . 34295 1 227 . 1 1 27 27 ALA N N 15 121.301 0.000 . 1 . . . . A 26 ALA N . 34295 1 228 . 1 1 28 28 TYR H H 1 8.300 0.004 . 1 . . . . A 27 TYR H . 34295 1 229 . 1 1 28 28 TYR HA H 1 4.370 0.007 . 1 . . . . A 27 TYR HA . 34295 1 230 . 1 1 28 28 TYR HB2 H 1 3.240 0.007 . 2 . . . . A 27 TYR HB2 . 34295 1 231 . 1 1 28 28 TYR HB3 H 1 3.341 0.005 . 2 . . . . A 27 TYR HB3 . 34295 1 232 . 1 1 28 28 TYR HD1 H 1 7.064 0.007 . 1 . . . . A 27 TYR HD1 . 34295 1 233 . 1 1 28 28 TYR HD2 H 1 7.064 0.007 . 1 . . . . A 27 TYR HD2 . 34295 1 234 . 1 1 28 28 TYR HE1 H 1 6.655 0.006 . 1 . . . . A 27 TYR HE1 . 34295 1 235 . 1 1 28 28 TYR HE2 H 1 6.655 0.006 . 1 . . . . A 27 TYR HE2 . 34295 1 236 . 1 1 28 28 TYR CA C 13 60.172 0.000 . 1 . . . . A 27 TYR CA . 34295 1 237 . 1 1 28 28 TYR CB C 13 37.257 0.005 . 1 . . . . A 27 TYR CB . 34295 1 238 . 1 1 28 28 TYR CD1 C 13 133.127 0.000 . 1 . . . . A 27 TYR CD1 . 34295 1 239 . 1 1 28 28 TYR CD2 C 13 133.127 0.000 . 1 . . . . A 27 TYR CD2 . 34295 1 240 . 1 1 28 28 TYR CE1 C 13 117.367 0.000 . 1 . . . . A 27 TYR CE1 . 34295 1 241 . 1 1 28 28 TYR CE2 C 13 117.367 0.000 . 1 . . . . A 27 TYR CE2 . 34295 1 242 . 1 1 28 28 TYR N N 15 121.950 0.000 . 1 . . . . A 27 TYR N . 34295 1 243 . 1 1 29 29 GLU H H 1 8.647 0.002 . 1 . . . . A 28 GLU H . 34295 1 244 . 1 1 29 29 GLU HA H 1 3.587 0.009 . 1 . . . . A 28 GLU HA . 34295 1 245 . 1 1 29 29 GLU HB2 H 1 2.014 0.004 . 2 . . . . A 28 GLU HB2 . 34295 1 246 . 1 1 29 29 GLU HB3 H 1 2.103 0.000 . 2 . . . . A 28 GLU HB3 . 34295 1 247 . 1 1 29 29 GLU HG2 H 1 2.384 0.006 . 2 . . . . A 28 GLU HG2 . 34295 1 248 . 1 1 29 29 GLU HG3 H 1 2.621 0.001 . 2 . . . . A 28 GLU HG3 . 34295 1 249 . 1 1 29 29 GLU N N 15 119.047 0.000 . 1 . . . . A 28 GLU N . 34295 1 250 . 1 1 30 30 LYS H H 1 7.647 0.009 . 1 . . . . A 29 LYS H . 34295 1 251 . 1 1 30 30 LYS HA H 1 4.096 0.010 . 1 . . . . A 29 LYS HA . 34295 1 252 . 1 1 30 30 LYS HB2 H 1 1.961 0.009 . 1 . . . . A 29 LYS HB2 . 34295 1 253 . 1 1 30 30 LYS HB3 H 1 1.961 0.009 . 1 . . . . A 29 LYS HB3 . 34295 1 254 . 1 1 30 30 LYS HG2 H 1 1.600 0.002 . 2 . . . . A 29 LYS HG2 . 34295 1 255 . 1 1 30 30 LYS HG3 H 1 1.602 0.001 . 2 . . . . A 29 LYS HG3 . 34295 1 256 . 1 1 30 30 LYS HD2 H 1 1.423 0.000 . 1 . . . . A 29 LYS HD2 . 34295 1 257 . 1 1 30 30 LYS HD3 H 1 1.423 0.000 . 1 . . . . A 29 LYS HD3 . 34295 1 258 . 1 1 30 30 LYS HE2 H 1 2.993 0.000 . 1 . . . . A 29 LYS HE2 . 34295 1 259 . 1 1 30 30 LYS HE3 H 1 2.993 0.000 . 1 . . . . A 29 LYS HE3 . 34295 1 260 . 1 1 30 30 LYS N N 15 120.252 0.000 . 1 . . . . A 29 LYS N . 34295 1 261 . 1 1 31 31 GLU H H 1 8.243 0.003 . 1 . . . . A 30 GLU H . 34295 1 262 . 1 1 31 31 GLU HA H 1 4.062 0.007 . 1 . . . . A 30 GLU HA . 34295 1 263 . 1 1 31 31 GLU HB2 H 1 1.958 0.000 . 2 . . . . A 30 GLU HB2 . 34295 1 264 . 1 1 31 31 GLU HB3 H 1 1.992 0.005 . 2 . . . . A 30 GLU HB3 . 34295 1 265 . 1 1 31 31 GLU HG2 H 1 2.119 0.001 . 2 . . . . A 30 GLU HG2 . 34295 1 266 . 1 1 31 31 GLU HG3 H 1 2.238 0.003 . 2 . . . . A 30 GLU HG3 . 34295 1 267 . 1 1 31 31 GLU N N 15 121.939 0.000 . 1 . . . . A 30 GLU N . 34295 1 268 . 1 1 32 32 LEU H H 1 8.996 0.004 . 1 . . . . A 31 LEU H . 34295 1 269 . 1 1 32 32 LEU HA H 1 3.835 0.008 . 1 . . . . A 31 LEU HA . 34295 1 270 . 1 1 32 32 LEU HB2 H 1 1.516 0.008 . 2 . . . . A 31 LEU HB2 . 34295 1 271 . 1 1 32 32 LEU HB3 H 1 1.389 0.008 . 2 . . . . A 31 LEU HB3 . 34295 1 272 . 1 1 32 32 LEU HD11 H 1 0.830 0.009 . 2 . . . . A 31 LEU HD11 . 34295 1 273 . 1 1 32 32 LEU HD12 H 1 0.830 0.009 . 2 . . . . A 31 LEU HD12 . 34295 1 274 . 1 1 32 32 LEU HD13 H 1 0.830 0.009 . 2 . . . . A 31 LEU HD13 . 34295 1 275 . 1 1 32 32 LEU HD21 H 1 0.919 0.010 . 2 . . . . A 31 LEU HD21 . 34295 1 276 . 1 1 32 32 LEU HD22 H 1 0.919 0.010 . 2 . . . . A 31 LEU HD22 . 34295 1 277 . 1 1 32 32 LEU HD23 H 1 0.919 0.010 . 2 . . . . A 31 LEU HD23 . 34295 1 278 . 1 1 32 32 LEU CA C 13 57.033 0.000 . 1 . . . . A 31 LEU CA . 34295 1 279 . 1 1 32 32 LEU N N 15 122.212 0.000 . 1 . . . . A 31 LEU N . 34295 1 280 . 1 1 33 33 ALA H H 1 7.671 0.003 . 1 . . . . A 32 ALA H . 34295 1 281 . 1 1 33 33 ALA HA H 1 4.117 0.005 . 1 . . . . A 32 ALA HA . 34295 1 282 . 1 1 33 33 ALA HB1 H 1 1.469 0.000 . 1 . . . . A 32 ALA HB1 . 34295 1 283 . 1 1 33 33 ALA HB2 H 1 1.469 0.000 . 1 . . . . A 32 ALA HB2 . 34295 1 284 . 1 1 33 33 ALA HB3 H 1 1.469 0.000 . 1 . . . . A 32 ALA HB3 . 34295 1 285 . 1 1 33 33 ALA CA C 13 53.881 0.000 . 1 . . . . A 32 ALA CA . 34295 1 286 . 1 1 33 33 ALA N N 15 121.118 0.000 . 1 . . . . A 32 ALA N . 34295 1 287 . 1 1 34 34 ALA H H 1 7.475 0.006 . 1 . . . . A 33 ALA H . 34295 1 288 . 1 1 34 34 ALA HA H 1 4.206 0.010 . 1 . . . . A 33 ALA HA . 34295 1 289 . 1 1 34 34 ALA HB1 H 1 1.461 0.007 . 1 . . . . A 33 ALA HB1 . 34295 1 290 . 1 1 34 34 ALA HB2 H 1 1.461 0.007 . 1 . . . . A 33 ALA HB2 . 34295 1 291 . 1 1 34 34 ALA HB3 H 1 1.461 0.007 . 1 . . . . A 33 ALA HB3 . 34295 1 292 . 1 1 34 34 ALA N N 15 119.237 0.000 . 1 . . . . A 33 ALA N . 34295 1 293 . 1 1 35 35 TYR H H 1 7.922 0.004 . 1 . . . . A 34 TYR H . 34295 1 294 . 1 1 35 35 TYR HA H 1 4.162 0.008 . 1 . . . . A 34 TYR HA . 34295 1 295 . 1 1 35 35 TYR HB2 H 1 3.189 0.005 . 2 . . . . A 34 TYR HB2 . 34295 1 296 . 1 1 35 35 TYR HB3 H 1 3.063 0.009 . 2 . . . . A 34 TYR HB3 . 34295 1 297 . 1 1 35 35 TYR HD1 H 1 7.180 0.008 . 1 . . . . A 34 TYR HD1 . 34295 1 298 . 1 1 35 35 TYR HD2 H 1 7.180 0.008 . 1 . . . . A 34 TYR HD2 . 34295 1 299 . 1 1 35 35 TYR HE1 H 1 6.779 0.006 . 1 . . . . A 34 TYR HE1 . 34295 1 300 . 1 1 35 35 TYR HE2 H 1 6.779 0.006 . 1 . . . . A 34 TYR HE2 . 34295 1 301 . 1 1 35 35 TYR CB C 13 38.423 0.000 . 1 . . . . A 34 TYR CB . 34295 1 302 . 1 1 35 35 TYR CD1 C 13 132.685 0.000 . 1 . . . . A 34 TYR CD1 . 34295 1 303 . 1 1 35 35 TYR CD2 C 13 132.685 0.000 . 1 . . . . A 34 TYR CD2 . 34295 1 304 . 1 1 35 35 TYR CE1 C 13 117.507 0.000 . 1 . . . . A 34 TYR CE1 . 34295 1 305 . 1 1 35 35 TYR CE2 C 13 117.507 0.000 . 1 . . . . A 34 TYR CE2 . 34295 1 306 . 1 1 35 35 TYR N N 15 120.697 0.000 . 1 . . . . A 34 TYR N . 34295 1 stop_ save_