################################### # 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 54000 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'TZP assignment' _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HMQC' . . . 54000 1 2 '2D 1H-1H TOCSY' . . . 54000 1 3 '2D 1H-1H NOESY' . . . 54000 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 54000 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 1 1 TYR HA H 1 4.117 0.001 . . . . . . . 1 TYR HA . 54000 1 2 . 1 . 1 1 1 TYR HB2 H 1 3.028 0.000 . . . . . . . 1 TYR HB2 . 54000 1 3 . 1 . 1 1 1 TYR HB3 H 1 2.941 0.001 . . . . . . . 1 TYR HB3 . 54000 1 4 . 1 . 1 1 1 TYR HD1 H 1 7.061 0.000 . . . . . . . 1 TYR HD1 . 54000 1 5 . 1 . 1 1 1 TYR HE1 H 1 6.778 0.000 . . . . . . . 1 TYR QE . 54000 1 6 . 1 . 1 1 1 TYR HE2 H 1 6.778 0.000 . . . . . . . 1 TYR QE . 54000 1 7 . 1 . 1 1 1 TYR N N 15 121.248 0.000 . . . . . . . 1 TYR N . 54000 1 8 . 1 . 1 2 2 AIB H H 1 8.265 0.001 . . . . . . . 2 AIB H . 54000 1 9 . 1 . 1 2 2 AIB N N 15 134.983 0.000 . . . . . . . 2 AIB N . 54000 1 10 . 1 . 1 2 2 AIB HB11 H 1 1.222 0.001 . . . . . . . 2 AIB QB1 . 54000 1 11 . 1 . 1 2 2 AIB HB12 H 1 1.222 0.001 . . . . . . . 2 AIB QB1 . 54000 1 12 . 1 . 1 2 2 AIB HB13 H 1 1.222 0.001 . . . . . . . 2 AIB QB1 . 54000 1 13 . 1 . 1 2 2 AIB HB21 H 1 1.196 0.001 . . . . . . . 2 AIB QB2 . 54000 1 14 . 1 . 1 2 2 AIB HB22 H 1 1.196 0.001 . . . . . . . 2 AIB QB2 . 54000 1 15 . 1 . 1 2 2 AIB HB23 H 1 1.196 0.001 . . . . . . . 2 AIB QB2 . 54000 1 16 . 1 . 1 3 3 GLU H H 1 8.684 0.001 . . . . . . . 3 GLU H . 54000 1 17 . 1 . 1 3 3 GLU HA H 1 3.949 0.002 . . . . . . . 3 GLU HA . 54000 1 18 . 1 . 1 3 3 GLU HB2 H 1 1.932 0.003 . . . . . . . 3 GLU HB2 . 54000 1 19 . 1 . 1 3 3 GLU HB3 H 1 1.847 0.003 . . . . . . . 3 GLU HB3 . 54000 1 20 . 1 . 1 3 3 GLU HG2 H 1 2.381 0.003 . . . . . . . 3 GLU HG2 . 54000 1 21 . 1 . 1 3 3 GLU HG3 H 1 2.174 0.002 . . . . . . . 3 GLU HG3 . 54000 1 22 . 1 . 1 3 3 GLU N N 15 116.586 0.000 . . . . . . . 3 GLU N . 54000 1 23 . 1 . 1 4 4 GLY H H 1 8.224 0.001 . . . . . . . 4 GLY H . 54000 1 24 . 1 . 1 4 4 GLY HA2 H 1 3.904 0.001 . . . . . . . 4 GLY HA2 . 54000 1 25 . 1 . 1 4 4 GLY HA3 H 1 3.803 0.001 . . . . . . . 4 GLY HA3 . 54000 1 26 . 1 . 1 4 4 GLY N N 15 107.833 0.000 . . . . . . . 4 GLY N . 54000 1 27 . 1 . 1 5 5 THR H H 1 7.673 0.001 . . . . . . . 5 THR H . 54000 1 28 . 1 . 1 5 5 THR HA H 1 4.203 0.000 . . . . . . . 5 THR HA . 54000 1 29 . 1 . 1 5 5 THR HB H 1 4.023 0.000 . . . . . . . 5 THR HB . 54000 1 30 . 1 . 1 5 5 THR HG21 H 1 0.966 0.001 . . . . . . . 5 THR QG2 . 54000 1 31 . 1 . 1 5 5 THR HG22 H 1 0.966 0.001 . . . . . . . 5 THR QG2 . 54000 1 32 . 1 . 1 5 5 THR HG23 H 1 0.966 0.001 . . . . . . . 5 THR QG2 . 54000 1 33 . 1 . 1 5 5 THR N N 15 112.272 0.000 . . . . . . . 5 THR N . 54000 1 34 . 1 . 1 6 6 PHE H H 1 8.090 0.001 . . . . . . . 6 PHE H . 54000 1 35 . 1 . 1 6 6 PHE HA H 1 4.630 0.000 . . . . . . . 6 PHE HA . 54000 1 36 . 1 . 1 6 6 PHE HB2 H 1 3.113 0.001 . . . . . . . 6 PHE HB2 . 54000 1 37 . 1 . 1 6 6 PHE HB3 H 1 2.946 0.001 . . . . . . . 6 PHE HB3 . 54000 1 38 . 1 . 1 6 6 PHE HD1 H 1 7.211 0.002 . . . . . . . 6 PHE QD . 54000 1 39 . 1 . 1 6 6 PHE HD2 H 1 7.211 0.002 . . . . . . . 6 PHE QD . 54000 1 40 . 1 . 1 6 6 PHE HE1 H 1 7.167 0.001 . . . . . . . 6 PHE QE . 54000 1 41 . 1 . 1 6 6 PHE HE2 H 1 7.167 0.001 . . . . . . . 6 PHE QE . 54000 1 42 . 1 . 1 6 6 PHE N N 15 120.891 0.000 . . . . . . . 6 PHE N . 54000 1 43 . 1 . 1 7 7 THR H H 1 7.830 0.001 . . . . . . . 7 THR H . 54000 1 44 . 1 . 1 7 7 THR HA H 1 4.263 0.000 . . . . . . . 7 THR HA . 54000 1 45 . 1 . 1 7 7 THR HB H 1 4.166 0.001 . . . . . . . 7 THR HB . 54000 1 46 . 1 . 1 7 7 THR HG21 H 1 1.100 0.001 . . . . . . . 7 THR QG2 . 54000 1 47 . 1 . 1 7 7 THR HG22 H 1 1.100 0.001 . . . . . . . 7 THR QG2 . 54000 1 48 . 1 . 1 7 7 THR HG23 H 1 1.100 0.001 . . . . . . . 7 THR QG2 . 54000 1 49 . 1 . 1 7 7 THR N N 15 113.838 0.000 . . . . . . . 7 THR N . 54000 1 50 . 1 . 1 8 8 SER H H 1 8.098 0.001 . . . . . . . 8 SER H . 54000 1 51 . 1 . 1 8 8 SER HA H 1 4.344 0.000 . . . . . . . 8 SER HA . 54000 1 52 . 1 . 1 8 8 SER HB2 H 1 3.854 0.001 . . . . . . . 8 SER HB2 . 54000 1 53 . 1 . 1 8 8 SER HB3 H 1 3.755 0.001 . . . . . . . 8 SER HB3 . 54000 1 54 . 1 . 1 8 8 SER N N 15 117.108 0.000 . . . . . . . 8 SER N . 54000 1 55 . 1 . 1 9 9 ASP H H 1 8.197 0.001 . . . . . . . 9 ASP H . 54000 1 56 . 1 . 1 9 9 ASP HA H 1 4.443 0.001 . . . . . . . 9 ASP HA . 54000 1 57 . 1 . 1 9 9 ASP HB2 H 1 2.578 0.001 . . . . . . . 9 ASP HB2 . 54000 1 58 . 1 . 1 9 9 ASP HB3 H 1 2.497 0.001 . . . . . . . 9 ASP HB3 . 54000 1 59 . 1 . 1 9 9 ASP N N 15 121.322 0.000 . . . . . . . 9 ASP N . 54000 1 60 . 1 . 1 10 10 TYR H H 1 8.041 0.001 . . . . . . . 10 TYR H . 54000 1 61 . 1 . 1 10 10 TYR HA H 1 4.305 0.002 . . . . . . . 10 TYR HA . 54000 1 62 . 1 . 1 10 10 TYR HB2 H 1 2.954 0.000 . . . . . . . 10 TYR HB2 . 54000 1 63 . 1 . 1 10 10 TYR HB3 H 1 2.868 0.000 . . . . . . . 10 TYR HB3 . 54000 1 64 . 1 . 1 10 10 TYR N N 15 120.602 0.000 . . . . . . . 10 TYR N . 54000 1 65 . 1 . 1 11 11 SER H H 1 7.928 0.001 . . . . . . . 11 SER H . 54000 1 66 . 1 . 1 11 11 SER HA H 1 4.056 0.001 . . . . . . . 11 SER HA . 54000 1 67 . 1 . 1 11 11 SER HB2 H 1 3.859 0.001 . . . . . . . 11 SER HB2 . 54000 1 68 . 1 . 1 11 11 SER HB3 H 1 3.790 0.001 . . . . . . . 11 SER HB3 . 54000 1 69 . 1 . 1 11 11 SER N N 15 115.659 0.000 . . . . . . . 11 SER N . 54000 1 70 . 1 . 1 12 12 ILE H H 1 7.966 0.000 . . . . . . . 12 ILE H . 54000 1 71 . 1 . 1 12 12 ILE HA H 1 4.300 0.000 . . . . . . . 12 ILE HA . 54000 1 72 . 1 . 1 12 12 ILE N N 15 119.367 0.000 . . . . . . . 12 ILE N . 54000 1 73 . 1 . 1 13 13 AIB H H 1 7.761 0.001 . . . . . . . 13 AIB H . 54000 1 74 . 1 . 1 13 13 AIB N N 15 131.357 0.000 . . . . . . . 13 AIB N . 54000 1 75 . 1 . 1 13 13 AIB HB11 H 1 1.398 0.000 . . . . . . . 13 AIB QB1 . 54000 1 76 . 1 . 1 13 13 AIB HB12 H 1 1.398 0.000 . . . . . . . 13 AIB QB1 . 54000 1 77 . 1 . 1 13 13 AIB HB13 H 1 1.398 0.000 . . . . . . . 13 AIB QB1 . 54000 1 78 . 1 . 1 13 13 AIB HB21 H 1 1.373 0.000 . . . . . . . 13 AIB QB2 . 54000 1 79 . 1 . 1 13 13 AIB HB22 H 1 1.373 0.000 . . . . . . . 13 AIB QB2 . 54000 1 80 . 1 . 1 13 13 AIB HB23 H 1 1.373 0.000 . . . . . . . 13 AIB QB2 . 54000 1 81 . 1 . 1 14 14 LEU H H 1 7.760 0.001 . . . . . . . 14 LEU H . 54000 1 82 . 1 . 1 14 14 LEU HA H 1 3.898 0.000 . . . . . . . 14 LEU HA . 54000 1 83 . 1 . 1 14 14 LEU HB2 H 1 1.839 0.000 . . . . . . . 14 LEU QB . 54000 1 84 . 1 . 1 14 14 LEU HB3 H 1 1.839 0.000 . . . . . . . 14 LEU QB . 54000 1 85 . 1 . 1 14 14 LEU HD11 H 1 0.851 0.002 . . . . . . . 14 LEU QD1 . 54000 1 86 . 1 . 1 14 14 LEU HD12 H 1 0.851 0.002 . . . . . . . 14 LEU QD1 . 54000 1 87 . 1 . 1 14 14 LEU HD13 H 1 0.851 0.002 . . . . . . . 14 LEU QD1 . 54000 1 88 . 1 . 1 14 14 LEU HD21 H 1 0.807 0.001 . . . . . . . 14 LEU QD2 . 54000 1 89 . 1 . 1 14 14 LEU HD22 H 1 0.807 0.001 . . . . . . . 14 LEU QD2 . 54000 1 90 . 1 . 1 14 14 LEU HD23 H 1 0.807 0.001 . . . . . . . 14 LEU QD2 . 54000 1 91 . 1 . 1 14 14 LEU N N 15 122.403 0.000 . . . . . . . 14 LEU N . 54000 1 92 . 1 . 1 15 15 ASP H H 1 7.815 0.000 . . . . . . . 15 ASP H . 54000 1 93 . 1 . 1 15 15 ASP HA H 1 4.371 0.001 . . . . . . . 15 ASP HA . 54000 1 94 . 1 . 1 15 15 ASP HB2 H 1 2.781 0.001 . . . . . . . 15 ASP HB2 . 54000 1 95 . 1 . 1 15 15 ASP HB3 H 1 2.710 0.000 . . . . . . . 15 ASP HB3 . 54000 1 96 . 1 . 1 15 15 ASP N N 15 119.830 0.000 . . . . . . . 15 ASP N . 54000 1 97 . 1 . 1 16 16 LYS H H 1 7.981 0.005 . . . . . . . 16 LYS H . 54000 1 98 . 1 . 1 16 16 LYS HA H 1 4.176 0.002 . . . . . . . 16 LYS HA . 54000 1 99 . 1 . 1 16 16 LYS HG2 H 1 1.500 0.001 . . . . . . . 16 LYS QG . 54000 1 100 . 1 . 1 16 16 LYS HG3 H 1 1.500 0.001 . . . . . . . 16 LYS QG . 54000 1 101 . 1 . 1 16 16 LYS N N 15 118.425 0.000 . . . . . . . 16 LYS N . 54000 1 102 . 1 . 1 17 17 ILE H H 1 8.289 0.003 . . . . . . . 17 ILE H . 54000 1 103 . 1 . 1 17 17 ILE HA H 1 4.072 0.000 . . . . . . . 17 ILE HA . 54000 1 104 . 1 . 1 17 17 ILE N N 15 119.411 0.000 . . . . . . . 17 ILE N . 54000 1 105 . 1 . 1 18 18 ALA H H 1 8.325 0.001 . . . . . . . 18 ALA H . 54000 1 106 . 1 . 1 18 18 ALA HA H 1 4.004 0.003 . . . . . . . 18 ALA HA . 54000 1 107 . 1 . 1 18 18 ALA HB1 H 1 1.436 0.000 . . . . . . . 18 ALA HB# . 54000 1 108 . 1 . 1 18 18 ALA HB2 H 1 1.436 0.000 . . . . . . . 18 ALA HB# . 54000 1 109 . 1 . 1 18 18 ALA HB3 H 1 1.436 0.000 . . . . . . . 18 ALA HB# . 54000 1 110 . 1 . 1 18 18 ALA N N 15 121.466 0.000 . . . . . . . 18 ALA N . 54000 1 111 . 1 . 1 19 19 GLN H H 1 8.017 0.002 . . . . . . . 19 GLN H . 54000 1 112 . 1 . 1 19 19 GLN HA H 1 4.309 0.000 . . . . . . . 19 GLN HA . 54000 1 113 . 1 . 1 19 19 GLN N N 15 117.083 0.000 . . . . . . . 19 GLN N . 54000 1 114 . 1 . 1 20 20 LYS H H 1 8.052 0.002 . . . . . . . 20 LYS H . 54000 1 115 . 1 . 1 20 20 LYS HA H 1 3.928 0.000 . . . . . . . 20 LYS HA . 54000 1 116 . 1 . 1 20 20 LYS N N 15 121.248 0.000 . . . . . . . 20 LYS N . 54000 1 117 . 1 . 1 21 21 ALA H H 1 8.178 0.001 . . . . . . . 21 ALA H . 54000 1 118 . 1 . 1 21 21 ALA HA H 1 4.011 0.001 . . . . . . . 21 ALA HA . 54000 1 119 . 1 . 1 21 21 ALA HB1 H 1 1.432 0.002 . . . . . . . 21 ALA HB# . 54000 1 120 . 1 . 1 21 21 ALA HB2 H 1 1.432 0.002 . . . . . . . 21 ALA HB# . 54000 1 121 . 1 . 1 21 21 ALA HB3 H 1 1.432 0.002 . . . . . . . 21 ALA HB# . 54000 1 122 . 1 . 1 21 21 ALA N N 15 122.441 0.000 . . . . . . . 21 ALA N . 54000 1 123 . 1 . 1 22 22 PHE H H 1 7.739 0.001 . . . . . . . 22 PHE H . 54000 1 124 . 1 . 1 22 22 PHE HA H 1 3.911 0.002 . . . . . . . 22 PHE HA . 54000 1 125 . 1 . 1 22 22 PHE HB2 H 1 3.152 0.000 . . . . . . . 22 PHE HB2 . 54000 1 126 . 1 . 1 22 22 PHE HB3 H 1 3.126 0.003 . . . . . . . 22 PHE HB3 . 54000 1 127 . 1 . 1 22 22 PHE N N 15 118.248 0.000 . . . . . . . 22 PHE N . 54000 1 128 . 1 . 1 23 23 VAL H H 1 8.112 0.004 . . . . . . . 23 VAL H . 54000 1 129 . 1 . 1 23 23 VAL HA H 1 4.256 0.000 . . . . . . . 23 VAL HA . 54000 1 130 . 1 . 1 23 23 VAL HG11 H 1 0.863 0.001 . . . . . . . 23 VAL QG1 . 54000 1 131 . 1 . 1 23 23 VAL HG12 H 1 0.863 0.001 . . . . . . . 23 VAL QG1 . 54000 1 132 . 1 . 1 23 23 VAL HG13 H 1 0.863 0.001 . . . . . . . 23 VAL QG1 . 54000 1 133 . 1 . 1 23 23 VAL HG21 H 1 0.756 0.002 . . . . . . . 23 VAL QG2 . 54000 1 134 . 1 . 1 23 23 VAL HG22 H 1 0.756 0.002 . . . . . . . 23 VAL QG2 . 54000 1 135 . 1 . 1 23 23 VAL HG23 H 1 0.756 0.002 . . . . . . . 23 VAL QG2 . 54000 1 136 . 1 . 1 23 23 VAL N N 15 118.942 0.000 . . . . . . . 23 VAL N . 54000 1 137 . 1 . 1 24 24 GLN H H 1 8.189 0.001 . . . . . . . 24 GLN H . 54000 1 138 . 1 . 1 24 24 GLN N N 15 117.803 0.000 . . . . . . . 24 GLN N . 54000 1 139 . 1 . 1 25 25 TRP H H 1 8.164 0.000 . . . . . . . 25 TRP H . 54000 1 140 . 1 . 1 25 25 TRP N N 15 118.818 0.000 . . . . . . . 25 TRP N . 54000 1 141 . 1 . 1 26 26 LEU H H 1 8.165 0.001 . . . . . . . 26 LEU H . 54000 1 142 . 1 . 1 26 26 LEU N N 15 119.534 0.000 . . . . . . . 26 LEU N . 54000 1 143 . 1 . 1 27 27 ILE H H 1 8.274 0.003 . . . . . . . 27 ILE H . 54000 1 144 . 1 . 1 27 27 ILE HA H 1 3.625 0.001 . . . . . . . 27 ILE HA . 54000 1 145 . 1 . 1 27 27 ILE HB H 1 1.860 0.002 . . . . . . . 27 ILE HB . 54000 1 146 . 1 . 1 27 27 ILE HG12 H 1 1.131 0.002 . . . . . . . 27 ILE HG12 . 54000 1 147 . 1 . 1 27 27 ILE HG13 H 1 1.376 0.000 . . . . . . . 27 ILE HG13 . 54000 1 148 . 1 . 1 27 27 ILE HG21 H 1 0.827 0.001 . . . . . . . 27 ILE QG2 . 54000 1 149 . 1 . 1 27 27 ILE HG22 H 1 0.827 0.001 . . . . . . . 27 ILE QG2 . 54000 1 150 . 1 . 1 27 27 ILE HG23 H 1 0.827 0.001 . . . . . . . 27 ILE QG2 . 54000 1 151 . 1 . 1 27 27 ILE HD11 H 1 0.739 0.000 . . . . . . . 27 ILE QD1 . 54000 1 152 . 1 . 1 27 27 ILE HD12 H 1 0.739 0.000 . . . . . . . 27 ILE QD1 . 54000 1 153 . 1 . 1 27 27 ILE HD13 H 1 0.739 0.000 . . . . . . . 27 ILE QD1 . 54000 1 154 . 1 . 1 27 27 ILE N N 15 118.814 0.000 . . . . . . . 27 ILE N . 54000 1 155 . 1 . 1 28 28 ALA H H 1 7.587 0.001 . . . . . . . 28 ALA H . 54000 1 156 . 1 . 1 28 28 ALA HA H 1 4.175 0.003 . . . . . . . 28 ALA HA . 54000 1 157 . 1 . 1 28 28 ALA HB1 H 1 1.376 0.001 . . . . . . . 28 ALA HB# . 54000 1 158 . 1 . 1 28 28 ALA HB2 H 1 1.376 0.001 . . . . . . . 28 ALA HB# . 54000 1 159 . 1 . 1 28 28 ALA HB3 H 1 1.376 0.001 . . . . . . . 28 ALA HB# . 54000 1 160 . 1 . 1 28 28 ALA N N 15 120.489 0.000 . . . . . . . 28 ALA N . 54000 1 161 . 1 . 1 29 29 GLY H H 1 7.570 0.001 . . . . . . . 29 GLY H . 54000 1 162 . 1 . 1 29 29 GLY HA2 H 1 3.927 0.000 . . . . . . . 29 GLY HA2 . 54000 1 163 . 1 . 1 29 29 GLY HA3 H 1 3.512 0.000 . . . . . . . 29 GLY HA3 . 54000 1 164 . 1 . 1 29 29 GLY N N 15 104.905 0.000 . . . . . . . 29 GLY N . 54000 1 165 . 1 . 1 30 30 GLY H H 1 7.984 0.000 . . . . . . . 30 GLY H . 54000 1 166 . 1 . 1 30 30 GLY N N 15 110.278 0.000 . . . . . . . 30 GLY N . 54000 1 167 . 1 . 1 32 32 SER H H 1 7.809 0.001 . . . . . . . 32 SER H . 54000 1 168 . 1 . 1 32 32 SER HA H 1 4.369 0.000 . . . . . . . 32 SER HA . 54000 1 169 . 1 . 1 32 32 SER HB2 H 1 3.832 0.001 . . . . . . . 32 SER HB2 . 54000 1 170 . 1 . 1 32 32 SER HB3 H 1 3.805 0.001 . . . . . . . 32 SER HB3 . 54000 1 171 . 1 . 1 32 32 SER N N 15 118.068 0.000 . . . . . . . 32 SER N . 54000 1 172 . 1 . 1 33 33 SER H H 1 7.958 0.002 . . . . . . . 33 SER H . 54000 1 173 . 1 . 1 33 33 SER HA H 1 4.245 0.001 . . . . . . . 33 SER HA . 54000 1 174 . 1 . 1 33 33 SER HB2 H 1 3.836 0.001 . . . . . . . 33 SER HB2 . 54000 1 175 . 1 . 1 33 33 SER HB3 H 1 3.663 0.002 . . . . . . . 33 SER HB3 . 54000 1 176 . 1 . 1 33 33 SER N N 15 116.473 0.000 . . . . . . . 33 SER N . 54000 1 177 . 1 . 1 34 34 GLY H H 1 7.976 0.002 . . . . . . . 34 GLY H . 54000 1 178 . 1 . 1 34 34 GLY HA2 H 1 4.005 0.003 . . . . . . . 34 GLY HA2 . 54000 1 179 . 1 . 1 34 34 GLY HA3 H 1 3.787 0.001 . . . . . . . 34 GLY HA3 . 54000 1 180 . 1 . 1 34 34 GLY N N 15 109.449 0.000 . . . . . . . 34 GLY N . 54000 1 181 . 1 . 1 35 35 ALA H H 1 7.892 0.001 . . . . . . . 35 ALA H . 54000 1 182 . 1 . 1 35 35 ALA HA H 1 4.638 0.000 . . . . . . . 35 ALA HA . 54000 1 183 . 1 . 1 35 35 ALA HB1 H 1 1.306 0.002 . . . . . . . 35 ALA HB# . 54000 1 184 . 1 . 1 35 35 ALA HB2 H 1 1.306 0.002 . . . . . . . 35 ALA HB# . 54000 1 185 . 1 . 1 35 35 ALA HB3 H 1 1.306 0.002 . . . . . . . 35 ALA HB# . 54000 1 186 . 1 . 1 35 35 ALA N N 15 123.778 0.000 . . . . . . . 35 ALA N . 54000 1 187 . 1 . 1 36 36 PRO HD2 H 1 3.723 0.001 . . . . . . . 36 PRO HD2 . 54000 1 188 . 1 . 1 36 36 PRO HD3 H 1 3.557 0.001 . . . . . . . 36 PRO HD3 . 54000 1 189 . 1 . 1 37 37 PRO HA H 1 4.765 0.000 . . . . . . . 37 PRO HA . 54000 1 190 . 1 . 1 37 37 PRO HB2 H 1 2.303 0.000 . . . . . . . 37 PRO HB2 . 54000 1 191 . 1 . 1 37 37 PRO HB3 H 1 1.839 0.000 . . . . . . . 37 PRO HB3 . 54000 1 192 . 1 . 1 37 37 PRO HG2 H 1 2.046 0.000 . . . . . . . 37 PRO HG2 . 54000 1 193 . 1 . 1 37 37 PRO HG3 H 1 1.782 0.001 . . . . . . . 37 PRO HG3 . 54000 1 194 . 1 . 1 37 37 PRO HD2 H 1 3.500 0.000 . . . . . . . 37 PRO HD2 . 54000 1 195 . 1 . 1 37 37 PRO HD3 H 1 3.407 0.000 . . . . . . . 37 PRO HD3 . 54000 1 196 . 1 . 1 37 37 PRO CB C 13 32.830 0.000 . . . . . . . 37 PRO CB . 54000 1 197 . 1 . 1 37 37 PRO CG C 13 24.570 0.000 . . . . . . . 37 PRO CG . 54000 1 198 . 1 . 1 37 37 PRO CD C 13 50.110 0.000 . . . . . . . 37 PRO CD . 54000 1 199 . 1 . 1 38 38 PRO HA H 1 4.278 0.001 . . . . . . . 38 PRO HA . 54000 1 200 . 1 . 1 38 38 PRO HB2 H 1 2.147 0.002 . . . . . . . 38 PRO QB . 54000 1 201 . 1 . 1 38 38 PRO HB3 H 1 2.147 0.002 . . . . . . . 38 PRO QB . 54000 1 202 . 1 . 1 38 38 PRO HG2 H 1 1.843 0.004 . . . . . . . 38 PRO QG . 54000 1 203 . 1 . 1 38 38 PRO HG3 H 1 1.843 0.004 . . . . . . . 38 PRO QG . 54000 1 204 . 1 . 1 38 38 PRO HD2 H 1 3.383 0.001 . . . . . . . 38 PRO HD2 . 54000 1 205 . 1 . 1 38 38 PRO HD3 H 1 3.232 0.001 . . . . . . . 38 PRO HD3 . 54000 1 206 . 1 . 1 38 38 PRO CB C 13 31.720 0.000 . . . . . . . 38 PRO CB . 54000 1 207 . 1 . 1 38 38 PRO CG C 13 27.300 0.000 . . . . . . . 38 PRO CG . 54000 1 208 . 1 . 1 38 38 PRO CD C 13 50.070 0.000 . . . . . . . 38 PRO CD . 54000 1 209 . 1 . 1 39 39 SER H H 1 7.854 0.001 . . . . . . . 39 SER H . 54000 1 210 . 1 . 1 39 39 SER HA H 1 4.259 0.001 . . . . . . . 39 SER HA . 54000 1 211 . 1 . 1 39 39 SER HB2 H 1 3.761 0.002 . . . . . . . 39 SER HB2 . 54000 1 212 . 1 . 1 39 39 SER HB3 H 1 3.704 0.001 . . . . . . . 39 SER HB3 . 54000 1 213 . 1 . 1 39 39 SER N N 15 114.449 0.000 . . . . . . . 39 SER N . 54000 1 stop_ save_