################################### # 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 30315 _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 $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-1H TOCSY' . . . 30315 1 2 '2D 1H-1H NOESY' . . . 30315 1 3 '2D DQF-COSY' . . . 30315 1 4 '2D 1H-15N HSQC' . . . 30315 1 5 '2D 1H-13C HSQC' . . . 30315 1 6 '1D 1H' . . . 30315 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 CYS HA H 1 4.451 0.003 . 1 . . . . A 1 CYS HA . 30315 1 2 . 1 1 1 1 CYS HB2 H 1 3.122 0.002 . 2 . . . . A 1 CYS HB2 . 30315 1 3 . 1 1 1 1 CYS HB3 H 1 3.288 0.001 . 2 . . . . A 1 CYS HB3 . 30315 1 4 . 1 1 2 2 GLU H H 1 8.602 0.002 . 1 . . . . A 2 GLU H . 30315 1 5 . 1 1 2 2 GLU HA H 1 4.672 0.006 . 1 . . . . A 2 GLU HA . 30315 1 6 . 1 1 2 2 GLU HB2 H 1 1.799 0.000 . 1 . . . . A 2 GLU HB2 . 30315 1 7 . 1 1 2 2 GLU HB3 H 1 1.799 0.000 . 1 . . . . A 2 GLU HB3 . 30315 1 8 . 1 1 2 2 GLU HG2 H 1 2.260 0.003 . 2 . . . . A 2 GLU HG2 . 30315 1 9 . 1 1 2 2 GLU HG3 H 1 2.170 0.003 . 2 . . . . A 2 GLU HG3 . 30315 1 10 . 1 1 2 2 GLU N N 15 122.138 0.000 . 1 . . . . A 2 GLU N . 30315 1 11 . 1 1 3 3 ASN H H 1 9.036 0.002 . 1 . . . . A 3 ASN H . 30315 1 12 . 1 1 3 3 ASN HA H 1 4.981 0.001 . 1 . . . . A 3 ASN HA . 30315 1 13 . 1 1 3 3 ASN HB2 H 1 2.844 0.001 . 2 . . . . A 3 ASN HB2 . 30315 1 14 . 1 1 3 3 ASN HB3 H 1 3.604 0.002 . 2 . . . . A 3 ASN HB3 . 30315 1 15 . 1 1 3 3 ASN HD21 H 1 7.635 0.001 . 1 . . . . A 3 ASN HD21 . 30315 1 16 . 1 1 3 3 ASN HD22 H 1 7.845 0.001 . 1 . . . . A 3 ASN HD22 . 30315 1 17 . 1 1 3 3 ASN N N 15 120.372 0.000 . 1 . . . . A 3 ASN N . 30315 1 18 . 1 1 3 3 ASN ND2 N 15 115.463 0.000 . 1 . . . . A 3 ASN ND2 . 30315 1 19 . 1 1 4 4 THR H H 1 8.980 0.001 . 1 . . . . A 4 THR H . 30315 1 20 . 1 1 4 4 THR HA H 1 4.365 0.000 . 1 . . . . A 4 THR HA . 30315 1 21 . 1 1 4 4 THR HB H 1 4.401 0.000 . 1 . . . . A 4 THR HB . 30315 1 22 . 1 1 4 4 THR HG21 H 1 1.273 0.001 . 1 . . . . A 4 THR HG21 . 30315 1 23 . 1 1 4 4 THR HG22 H 1 1.273 0.001 . 1 . . . . A 4 THR HG22 . 30315 1 24 . 1 1 4 4 THR HG23 H 1 1.273 0.001 . 1 . . . . A 4 THR HG23 . 30315 1 25 . 1 1 4 4 THR N N 15 116.021 0.000 . 1 . . . . A 4 THR N . 30315 1 26 . 1 1 5 5 ILE H H 1 7.995 0.001 . 1 . . . . A 5 ILE H . 30315 1 27 . 1 1 5 5 ILE HA H 1 4.456 0.003 . 1 . . . . A 5 ILE HA . 30315 1 28 . 1 1 5 5 ILE HB H 1 1.852 0.004 . 1 . . . . A 5 ILE HB . 30315 1 29 . 1 1 5 5 ILE HG12 H 1 1.411 0.001 . 1 . . . . A 5 ILE HG12 . 30315 1 30 . 1 1 5 5 ILE HG21 H 1 0.859 0.000 . 1 . . . . A 5 ILE HG21 . 30315 1 31 . 1 1 5 5 ILE HG22 H 1 0.859 0.000 . 1 . . . . A 5 ILE HG22 . 30315 1 32 . 1 1 5 5 ILE HG23 H 1 0.859 0.000 . 1 . . . . A 5 ILE HG23 . 30315 1 33 . 1 1 5 5 ILE HD11 H 1 0.893 0.001 . 1 . . . . A 5 ILE HD11 . 30315 1 34 . 1 1 5 5 ILE HD12 H 1 0.893 0.001 . 1 . . . . A 5 ILE HD12 . 30315 1 35 . 1 1 5 5 ILE HD13 H 1 0.893 0.001 . 1 . . . . A 5 ILE HD13 . 30315 1 36 . 1 1 5 5 ILE N N 15 120.614 0.000 . 1 . . . . A 5 ILE N . 30315 1 37 . 1 1 6 6 SER H H 1 8.396 0.001 . 1 . . . . A 6 SER H . 30315 1 38 . 1 1 6 6 SER HA H 1 4.509 0.004 . 1 . . . . A 6 SER HA . 30315 1 39 . 1 1 6 6 SER HB2 H 1 3.857 0.000 . 1 . . . . A 6 SER HB2 . 30315 1 40 . 1 1 6 6 SER HB3 H 1 3.857 0.000 . 1 . . . . A 6 SER HB3 . 30315 1 41 . 1 1 6 6 SER N N 15 117.746 0.000 . 1 . . . . A 6 SER N . 30315 1 42 . 1 1 7 7 GLY H H 1 8.687 0.001 . 1 . . . . A 7 GLY H . 30315 1 43 . 1 1 7 7 GLY HA2 H 1 3.827 0.002 . 2 . . . . A 7 GLY HA2 . 30315 1 44 . 1 1 7 7 GLY HA3 H 1 3.954 0.000 . 2 . . . . A 7 GLY HA3 . 30315 1 45 . 1 1 7 7 GLY N N 15 111.374 0.000 . 1 . . . . A 7 GLY N . 30315 1 46 . 1 1 8 8 CYS H H 1 8.506 0.001 . 1 . . . . A 8 CYS H . 30315 1 47 . 1 1 8 8 CYS HA H 1 4.696 0.000 . 1 . . . . A 8 CYS HA . 30315 1 48 . 1 1 8 8 CYS HB2 H 1 3.081 0.003 . 2 . . . . A 8 CYS HB2 . 30315 1 49 . 1 1 8 8 CYS HB3 H 1 2.579 0.002 . 2 . . . . A 8 CYS HB3 . 30315 1 50 . 1 1 8 8 CYS N N 15 118.805 0.000 . 1 . . . . A 8 CYS N . 30315 1 51 . 1 1 9 9 SER H H 1 9.757 0.002 . 1 . . . . A 9 SER H . 30315 1 52 . 1 1 9 9 SER HA H 1 4.743 0.002 . 1 . . . . A 9 SER HA . 30315 1 53 . 1 1 9 9 SER HB2 H 1 4.162 0.002 . 2 . . . . A 9 SER HB2 . 30315 1 54 . 1 1 9 9 SER HB3 H 1 3.884 0.001 . 2 . . . . A 9 SER HB3 . 30315 1 55 . 1 1 9 9 SER N N 15 119.399 0.000 . 1 . . . . A 9 SER N . 30315 1 56 . 1 1 10 10 ARG H H 1 8.843 0.001 . 1 . . . . A 10 ARG H . 30315 1 57 . 1 1 10 10 ARG HA H 1 4.178 0.002 . 1 . . . . A 10 ARG HA . 30315 1 58 . 1 1 10 10 ARG HB2 H 1 1.857 0.004 . 1 . . . . A 10 ARG HB2 . 30315 1 59 . 1 1 10 10 ARG HB3 H 1 1.857 0.004 . 1 . . . . A 10 ARG HB3 . 30315 1 60 . 1 1 10 10 ARG HG2 H 1 1.670 0.007 . 2 . . . . A 10 ARG HG2 . 30315 1 61 . 1 1 10 10 ARG HG3 H 1 1.773 0.001 . 2 . . . . A 10 ARG HG3 . 30315 1 62 . 1 1 10 10 ARG HD2 H 1 3.216 0.001 . 1 . . . . A 10 ARG HD2 . 30315 1 63 . 1 1 10 10 ARG HD3 H 1 3.216 0.001 . 1 . . . . A 10 ARG HD3 . 30315 1 64 . 1 1 10 10 ARG HE H 1 7.240 0.002 . 1 . . . . A 10 ARG HE . 30315 1 65 . 1 1 10 10 ARG N N 15 119.559 0.000 . 1 . . . . A 10 ARG N . 30315 1 66 . 1 1 10 10 ARG NE N 15 83.82 0.000 . 1 . . . . A 10 ARG NE . 30315 1 67 . 1 1 11 11 ALA H H 1 7.995 0.001 . 1 . . . . A 11 ALA H . 30315 1 68 . 1 1 11 11 ALA HA H 1 4.048 0.001 . 1 . . . . A 11 ALA HA . 30315 1 69 . 1 1 11 11 ALA HB1 H 1 1.344 0.001 . 1 . . . . A 11 ALA HB1 . 30315 1 70 . 1 1 11 11 ALA HB2 H 1 1.344 0.001 . 1 . . . . A 11 ALA HB2 . 30315 1 71 . 1 1 11 11 ALA HB3 H 1 1.344 0.001 . 1 . . . . A 11 ALA HB3 . 30315 1 72 . 1 1 11 11 ALA N N 15 121.752 0.000 . 1 . . . . A 11 ALA N . 30315 1 73 . 1 1 12 12 ASP H H 1 7.826 0.001 . 1 . . . . A 12 ASP H . 30315 1 74 . 1 1 12 12 ASP HA H 1 4.466 0.001 . 1 . . . . A 12 ASP HA . 30315 1 75 . 1 1 12 12 ASP HB2 H 1 2.427 0.003 . 2 . . . . A 12 ASP HB2 . 30315 1 76 . 1 1 12 12 ASP HB3 H 1 3.018 0.003 . 2 . . . . A 12 ASP HB3 . 30315 1 77 . 1 1 12 12 ASP N N 15 116.130 0.000 . 1 . . . . A 12 ASP N . 30315 1 78 . 1 1 13 13 CYS H H 1 7.531 0.001 . 1 . . . . A 13 CYS H . 30315 1 79 . 1 1 13 13 CYS HA H 1 4.414 0.005 . 1 . . . . A 13 CYS HA . 30315 1 80 . 1 1 13 13 CYS HB2 H 1 2.767 0.001 . 2 . . . . A 13 CYS HB2 . 30315 1 81 . 1 1 13 13 CYS HB3 H 1 3.460 0.002 . 2 . . . . A 13 CYS HB3 . 30315 1 82 . 1 1 13 13 CYS N N 15 113.176 0.000 . 1 . . . . A 13 CYS N . 30315 1 83 . 1 1 14 14 LEU H H 1 7.231 0.001 . 1 . . . . A 14 LEU H . 30315 1 84 . 1 1 14 14 LEU HA H 1 4.400 0.001 . 1 . . . . A 14 LEU HA . 30315 1 85 . 1 1 14 14 LEU HB2 H 1 1.682 0.000 . 1 . . . . A 14 LEU HB2 . 30315 1 86 . 1 1 14 14 LEU HB3 H 1 1.669 0.000 . 1 . . . . A 14 LEU HB3 . 30315 1 87 . 1 1 14 14 LEU HG H 1 1.657 0.000 . 1 . . . . A 14 LEU HG . 30315 1 88 . 1 1 14 14 LEU HD11 H 1 0.843 0.004 . 2 . . . . A 14 LEU HD11 . 30315 1 89 . 1 1 14 14 LEU HD12 H 1 0.843 0.004 . 2 . . . . A 14 LEU HD12 . 30315 1 90 . 1 1 14 14 LEU HD13 H 1 0.843 0.004 . 2 . . . . A 14 LEU HD13 . 30315 1 91 . 1 1 14 14 LEU HD21 H 1 0.931 0.001 . 2 . . . . A 14 LEU HD21 . 30315 1 92 . 1 1 14 14 LEU HD22 H 1 0.931 0.001 . 2 . . . . A 14 LEU HD22 . 30315 1 93 . 1 1 14 14 LEU HD23 H 1 0.931 0.001 . 2 . . . . A 14 LEU HD23 . 30315 1 94 . 1 1 14 14 LEU N N 15 117.082 0.000 . 1 . . . . A 14 LEU N . 30315 1 95 . 1 1 15 15 LEU H H 1 7.455 0.002 . 1 . . . . A 15 LEU H . 30315 1 96 . 1 1 15 15 LEU HA H 1 4.713 0.001 . 1 . . . . A 15 LEU HA . 30315 1 97 . 1 1 15 15 LEU HB2 H 1 1.630 0.004 . 2 . . . . A 15 LEU HB2 . 30315 1 98 . 1 1 15 15 LEU HB3 H 1 1.956 0.004 . 2 . . . . A 15 LEU HB3 . 30315 1 99 . 1 1 15 15 LEU HG H 1 1.739 0.003 . 1 . . . . A 15 LEU HG . 30315 1 100 . 1 1 15 15 LEU HD11 H 1 0.901 0.005 . 2 . . . . A 15 LEU HD11 . 30315 1 101 . 1 1 15 15 LEU HD12 H 1 0.901 0.005 . 2 . . . . A 15 LEU HD12 . 30315 1 102 . 1 1 15 15 LEU HD13 H 1 0.901 0.005 . 2 . . . . A 15 LEU HD13 . 30315 1 103 . 1 1 15 15 LEU HD21 H 1 1.000 0.001 . 2 . . . . A 15 LEU HD21 . 30315 1 104 . 1 1 15 15 LEU HD22 H 1 1.000 0.001 . 2 . . . . A 15 LEU HD22 . 30315 1 105 . 1 1 15 15 LEU HD23 H 1 1.000 0.001 . 2 . . . . A 15 LEU HD23 . 30315 1 106 . 1 1 15 15 LEU N N 15 121.154 0.000 . 1 . . . . A 15 LEU N . 30315 1 107 . 1 1 16 16 THR H H 1 8.641 0.000 . 1 . . . . A 16 THR H . 30315 1 108 . 1 1 16 16 THR HA H 1 3.795 0.001 . 1 . . . . A 16 THR HA . 30315 1 109 . 1 1 16 16 THR HB H 1 3.965 0.001 . 1 . . . . A 16 THR HB . 30315 1 110 . 1 1 16 16 THR HG21 H 1 1.065 0.001 . 1 . . . . A 16 THR HG21 . 30315 1 111 . 1 1 16 16 THR HG22 H 1 1.065 0.001 . 1 . . . . A 16 THR HG22 . 30315 1 112 . 1 1 16 16 THR HG23 H 1 1.065 0.001 . 1 . . . . A 16 THR HG23 . 30315 1 113 . 1 1 16 16 THR N N 15 119.682 0.000 . 1 . . . . A 16 THR N . 30315 1 114 . 1 1 17 17 HIS H H 1 8.976 0.001 . 1 . . . . A 17 HIS H . 30315 1 115 . 1 1 17 17 HIS HA H 1 4.693 0.005 . 1 . . . . A 17 HIS HA . 30315 1 116 . 1 1 17 17 HIS HB2 H 1 3.361 0.003 . 2 . . . . A 17 HIS HB2 . 30315 1 117 . 1 1 17 17 HIS HB3 H 1 3.267 0.003 . 2 . . . . A 17 HIS HB3 . 30315 1 118 . 1 1 17 17 HIS HD2 H 1 7.334 0.002 . 1 . . . . A 17 HIS HD2 . 30315 1 119 . 1 1 17 17 HIS HE1 H 1 8.601 0.000 . 1 . . . . A 17 HIS HE1 . 30315 1 120 . 1 1 17 17 HIS N N 15 115.955 0.000 . 1 . . . . A 17 HIS N . 30315 1 121 . 1 1 18 18 ARG H H 1 7.643 0.003 . 1 . . . . A 18 ARG H . 30315 1 122 . 1 1 18 18 ARG HA H 1 4.275 0.002 . 1 . . . . A 18 ARG HA . 30315 1 123 . 1 1 18 18 ARG HB2 H 1 1.904 0.000 . 2 . . . . A 18 ARG HB2 . 30315 1 124 . 1 1 18 18 ARG HB3 H 1 1.959 0.007 . 2 . . . . A 18 ARG HB3 . 30315 1 125 . 1 1 18 18 ARG HG2 H 1 1.520 0.000 . 2 . . . . A 18 ARG HG2 . 30315 1 126 . 1 1 18 18 ARG HG3 H 1 1.689 0.002 . 2 . . . . A 18 ARG HG3 . 30315 1 127 . 1 1 18 18 ARG HD2 H 1 3.190 0.001 . 2 . . . . A 18 ARG HD2 . 30315 1 128 . 1 1 18 18 ARG HD3 H 1 3.119 0.002 . 2 . . . . A 18 ARG HD3 . 30315 1 129 . 1 1 18 18 ARG HE H 1 7.677 0.003 . 1 . . . . A 18 ARG HE . 30315 1 130 . 1 1 18 18 ARG HH11 H 1 6.950 0.004 . 1 . . . . A 18 ARG HH11 . 30315 1 131 . 1 1 18 18 ARG HH22 H 1 6.547 0.003 . 1 . . . . A 18 ARG HH22 . 30315 1 132 . 1 1 18 18 ARG N N 15 118.705 0.000 . 1 . . . . A 18 ARG N . 30315 1 133 . 1 1 18 18 ARG NE N 15 83.50 0.000 . 1 . . . . A 18 ARG NE . 30315 1 134 . 1 1 19 19 LYS H H 1 8.081 0.001 . 1 . . . . A 19 LYS H . 30315 1 135 . 1 1 19 19 LYS HA H 1 3.673 0.001 . 1 . . . . A 19 LYS HA . 30315 1 136 . 1 1 19 19 LYS HB2 H 1 1.861 0.002 . 1 . . . . A 19 LYS HB2 . 30315 1 137 . 1 1 19 19 LYS HB3 H 1 1.861 0.002 . 1 . . . . A 19 LYS HB3 . 30315 1 138 . 1 1 19 19 LYS HG2 H 1 1.299 0.003 . 2 . . . . A 19 LYS HG2 . 30315 1 139 . 1 1 19 19 LYS HG3 H 1 1.380 0.001 . 2 . . . . A 19 LYS HG3 . 30315 1 140 . 1 1 19 19 LYS HD2 H 1 1.713 0.002 . 2 . . . . A 19 LYS HD2 . 30315 1 141 . 1 1 19 19 LYS HD3 H 1 1.656 0.005 . 2 . . . . A 19 LYS HD3 . 30315 1 142 . 1 1 19 19 LYS HE2 H 1 2.915 0.002 . 1 . . . . A 19 LYS HE2 . 30315 1 143 . 1 1 19 19 LYS HE3 H 1 2.915 0.002 . 1 . . . . A 19 LYS HE3 . 30315 1 144 . 1 1 19 19 LYS N N 15 119.672 0.000 . 1 . . . . A 19 LYS N . 30315 1 145 . 1 1 20 20 GLN H H 1 7.783 0.000 . 1 . . . . A 20 GLN H . 30315 1 146 . 1 1 20 20 GLN HA H 1 3.951 0.001 . 1 . . . . A 20 GLN HA . 30315 1 147 . 1 1 20 20 GLN HB2 H 1 2.007 0.002 . 2 . . . . A 20 GLN HB2 . 30315 1 148 . 1 1 20 20 GLN HB3 H 1 2.084 0.001 . 2 . . . . A 20 GLN HB3 . 30315 1 149 . 1 1 20 20 GLN HG2 H 1 2.420 0.003 . 1 . . . . A 20 GLN HG2 . 30315 1 150 . 1 1 20 20 GLN HG3 H 1 2.420 0.003 . 1 . . . . A 20 GLN HG3 . 30315 1 151 . 1 1 20 20 GLN HE21 H 1 7.535 0.000 . 1 . . . . A 20 GLN HE21 . 30315 1 152 . 1 1 20 20 GLN HE22 H 1 6.879 0.000 . 1 . . . . A 20 GLN HE22 . 30315 1 153 . 1 1 20 20 GLN N N 15 114.799 0.000 . 1 . . . . A 20 GLN N . 30315 1 154 . 1 1 20 20 GLN NE2 N 15 111.679 0.000 . 1 . . . . A 20 GLN NE2 . 30315 1 155 . 1 1 21 21 GLY H H 1 7.769 0.001 . 1 . . . . A 21 GLY H . 30315 1 156 . 1 1 21 21 GLY HA2 H 1 3.586 0.004 . 2 . . . . A 21 GLY HA2 . 30315 1 157 . 1 1 21 21 GLY HA3 H 1 4.443 0.000 . 2 . . . . A 21 GLY HA3 . 30315 1 158 . 1 1 21 21 GLY N N 15 107.369 0.000 . 1 . . . . A 21 GLY N . 30315 1 159 . 1 1 22 22 CYS H H 1 7.539 0.002 . 1 . . . . A 22 CYS H . 30315 1 160 . 1 1 22 22 CYS HA H 1 5.398 0.001 . 1 . . . . A 22 CYS HA . 30315 1 161 . 1 1 22 22 CYS HB2 H 1 3.177 0.001 . 2 . . . . A 22 CYS HB2 . 30315 1 162 . 1 1 22 22 CYS HB3 H 1 2.435 0.003 . 2 . . . . A 22 CYS HB3 . 30315 1 163 . 1 1 22 22 CYS N N 15 120.848 0.000 . 1 . . . . A 22 CYS N . 30315 1 164 . 1 1 23 23 GLN H H 1 8.515 0.002 . 1 . . . . A 23 GLN H . 30315 1 165 . 1 1 23 23 GLN HA H 1 3.726 0.002 . 1 . . . . A 23 GLN HA . 30315 1 166 . 1 1 23 23 GLN HB2 H 1 1.981 0.003 . 2 . . . . A 23 GLN HB2 . 30315 1 167 . 1 1 23 23 GLN HB3 H 1 2.246 0.002 . 2 . . . . A 23 GLN HB3 . 30315 1 168 . 1 1 23 23 GLN HG2 H 1 2.415 0.001 . 2 . . . . A 23 GLN HG2 . 30315 1 169 . 1 1 23 23 GLN HG3 H 1 2.505 0.002 . 2 . . . . A 23 GLN HG3 . 30315 1 170 . 1 1 23 23 GLN HE21 H 1 6.894 0.004 . 1 . . . . A 23 GLN HE21 . 30315 1 171 . 1 1 23 23 GLN HE22 H 1 7.640 0.001 . 1 . . . . A 23 GLN HE22 . 30315 1 172 . 1 1 23 23 GLN N N 15 117.134 0.000 . 1 . . . . A 23 GLN N . 30315 1 173 . 1 1 23 23 GLN NE2 N 15 110.798 0.000 . 1 . . . . A 23 GLN NE2 . 30315 1 174 . 1 1 24 24 LYS H H 1 7.782 0.002 . 1 . . . . A 24 LYS H . 30315 1 175 . 1 1 24 24 LYS HA H 1 4.158 0.003 . 1 . . . . A 24 LYS HA . 30315 1 176 . 1 1 24 24 LYS HB2 H 1 1.692 0.002 . 2 . . . . A 24 LYS HB2 . 30315 1 177 . 1 1 24 24 LYS HB3 H 1 1.405 0.001 . 2 . . . . A 24 LYS HB3 . 30315 1 178 . 1 1 24 24 LYS HG2 H 1 1.323 0.000 . 1 . . . . A 24 LYS HG2 . 30315 1 179 . 1 1 24 24 LYS HD2 H 1 1.345 0.001 . 2 . . . . A 24 LYS HD2 . 30315 1 180 . 1 1 24 24 LYS HD3 H 1 1.791 0.000 . 2 . . . . A 24 LYS HD3 . 30315 1 181 . 1 1 24 24 LYS HE2 H 1 2.990 0.005 . 1 . . . . A 24 LYS HE2 . 30315 1 182 . 1 1 24 24 LYS HE3 H 1 2.990 0.005 . 1 . . . . A 24 LYS HE3 . 30315 1 183 . 1 1 24 24 LYS HZ1 H 1 7.576 0.000 . 1 . . . . A 24 LYS HZ1 . 30315 1 184 . 1 1 24 24 LYS HZ2 H 1 7.576 0.000 . 1 . . . . A 24 LYS HZ2 . 30315 1 185 . 1 1 24 24 LYS HZ3 H 1 7.576 0.000 . 1 . . . . A 24 LYS HZ3 . 30315 1 186 . 1 1 24 24 LYS N N 15 118.919 0.000 . 1 . . . . A 24 LYS N . 30315 1 187 . 1 1 25 25 THR H H 1 8.825 0.000 . 1 . . . . A 25 THR H . 30315 1 188 . 1 1 25 25 THR HA H 1 3.861 0.001 . 1 . . . . A 25 THR HA . 30315 1 189 . 1 1 25 25 THR HB H 1 3.839 0.004 . 1 . . . . A 25 THR HB . 30315 1 190 . 1 1 25 25 THR HG1 H 1 5.941 0.005 . 1 . . . . A 25 THR HG1 . 30315 1 191 . 1 1 25 25 THR HG21 H 1 0.984 0.002 . 1 . . . . A 25 THR HG21 . 30315 1 192 . 1 1 25 25 THR HG22 H 1 0.984 0.002 . 1 . . . . A 25 THR HG22 . 30315 1 193 . 1 1 25 25 THR HG23 H 1 0.984 0.002 . 1 . . . . A 25 THR HG23 . 30315 1 194 . 1 1 25 25 THR N N 15 121.324 0.000 . 1 . . . . A 25 THR N . 30315 1 195 . 1 1 26 26 CYS H H 1 8.533 0.001 . 1 . . . . A 26 CYS H . 30315 1 196 . 1 1 26 26 CYS HA H 1 4.844 0.003 . 1 . . . . A 26 CYS HA . 30315 1 197 . 1 1 26 26 CYS HB2 H 1 3.259 0.002 . 2 . . . . A 26 CYS HB2 . 30315 1 198 . 1 1 26 26 CYS HB3 H 1 2.529 0.001 . 2 . . . . A 26 CYS HB3 . 30315 1 199 . 1 1 26 26 CYS N N 15 113.383 0.000 . 1 . . . . A 26 CYS N . 30315 1 200 . 1 1 27 27 GLY H H 1 7.775 0.001 . 1 . . . . A 27 GLY H . 30315 1 201 . 1 1 27 27 GLY HA2 H 1 4.006 0.000 . 2 . . . . A 27 GLY HA2 . 30315 1 202 . 1 1 27 27 GLY HA3 H 1 4.125 0.000 . 2 . . . . A 27 GLY HA3 . 30315 1 203 . 1 1 27 27 GLY N N 15 109.976 0.000 . 1 . . . . A 27 GLY N . 30315 1 204 . 1 1 28 28 LEU H H 1 8.767 0.001 . 1 . . . . A 28 LEU H . 30315 1 205 . 1 1 28 28 LEU HA H 1 4.382 0.000 . 1 . . . . A 28 LEU HA . 30315 1 206 . 1 1 28 28 LEU HB2 H 1 1.537 0.001 . 2 . . . . A 28 LEU HB2 . 30315 1 207 . 1 1 28 28 LEU HB3 H 1 1.764 0.002 . 2 . . . . A 28 LEU HB3 . 30315 1 208 . 1 1 28 28 LEU HG H 1 1.409 0.002 . 1 . . . . A 28 LEU HG . 30315 1 209 . 1 1 28 28 LEU HD11 H 1 0.803 0.003 . 1 . . . . A 28 LEU HD11 . 30315 1 210 . 1 1 28 28 LEU HD12 H 1 0.803 0.003 . 1 . . . . A 28 LEU HD12 . 30315 1 211 . 1 1 28 28 LEU HD13 H 1 0.803 0.003 . 1 . . . . A 28 LEU HD13 . 30315 1 212 . 1 1 28 28 LEU HD21 H 1 0.803 0.003 . 1 . . . . A 28 LEU HD21 . 30315 1 213 . 1 1 28 28 LEU HD22 H 1 0.803 0.003 . 1 . . . . A 28 LEU HD22 . 30315 1 214 . 1 1 28 28 LEU HD23 H 1 0.803 0.003 . 1 . . . . A 28 LEU HD23 . 30315 1 215 . 1 1 28 28 LEU N N 15 118.892 0.000 . 1 . . . . A 28 LEU N . 30315 1 216 . 1 1 29 29 CYS H H 1 7.764 0.002 . 1 . . . . A 29 CYS H . 30315 1 217 . 1 1 29 29 CYS HA H 1 4.332 0.000 . 1 . . . . A 29 CYS HA . 30315 1 218 . 1 1 29 29 CYS HB2 H 1 3.096 0.001 . 2 . . . . A 29 CYS HB2 . 30315 1 219 . 1 1 29 29 CYS HB3 H 1 3.392 0.000 . 2 . . . . A 29 CYS HB3 . 30315 1 220 . 1 1 29 29 CYS N N 15 120.119 0.000 . 1 . . . . A 29 CYS N . 30315 1 stop_ save_