################################### # 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 30848 _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 . _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 TOCSY' . . . 30848 1 2 '2D NOESY' . . . 30848 1 3 '2D TOCSY' . . . 30848 1 4 '2D 1H-15N HSQC' . . . 30848 1 5 '2D 1H-13C HSQC aliphatic' . . . 30848 1 6 '2d ECOSY' . . . 30848 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 GLY H H 1 8.673 0.001 . 1 . . . . A 1 GLY H1 . 30848 1 2 . 1 . 1 1 1 GLY HA2 H 1 4.262 0.001 . 2 . . . . A 1 GLY HA2 . 30848 1 3 . 1 . 1 1 1 GLY HA3 H 1 3.599 0.001 . 2 . . . . A 1 GLY HA3 . 30848 1 4 . 1 . 1 1 1 GLY CA C 13 44.981 0.013 . 1 . . . . A 1 GLY CA . 30848 1 5 . 1 . 1 1 1 GLY N N 15 101.493 0.000 . 1 . . . . A 1 GLY N . 30848 1 6 . 1 . 1 2 2 LEU H H 1 7.741 0.001 . 1 . . . . A 2 LEU H . 30848 1 7 . 1 . 1 2 2 LEU HA H 1 5.072 0.001 . 1 . . . . A 2 LEU HA . 30848 1 8 . 1 . 1 2 2 LEU HB2 H 1 1.930 0.002 . 2 . . . . A 2 LEU HB2 . 30848 1 9 . 1 . 1 2 2 LEU HB3 H 1 1.509 0.003 . 2 . . . . A 2 LEU HB3 . 30848 1 10 . 1 . 1 2 2 LEU HG H 1 1.703 0.001 . 1 . . . . A 2 LEU HG . 30848 1 11 . 1 . 1 2 2 LEU HD11 H 1 0.992 0.001 . . . . . . A 2 LEU HD11 . 30848 1 12 . 1 . 1 2 2 LEU HD12 H 1 0.992 0.001 . . . . . . A 2 LEU HD12 . 30848 1 13 . 1 . 1 2 2 LEU HD13 H 1 0.992 0.001 . . . . . . A 2 LEU HD13 . 30848 1 14 . 1 . 1 2 2 LEU HD21 H 1 0.919 0.000 . . . . . . A 2 LEU HD21 . 30848 1 15 . 1 . 1 2 2 LEU HD22 H 1 0.919 0.000 . . . . . . A 2 LEU HD22 . 30848 1 16 . 1 . 1 2 2 LEU HD23 H 1 0.919 0.000 . . . . . . A 2 LEU HD23 . 30848 1 17 . 1 . 1 2 2 LEU CA C 13 51.710 0.000 . 1 . . . . A 2 LEU CA . 30848 1 18 . 1 . 1 2 2 LEU CB C 13 43.588 0.007 . 1 . . . . A 2 LEU CB . 30848 1 19 . 1 . 1 2 2 LEU CG C 13 26.769 0.000 . 1 . . . . A 2 LEU CG . 30848 1 20 . 1 . 1 2 2 LEU CD1 C 13 25.248 0.000 . 2 . . . . A 2 LEU CD1 . 30848 1 21 . 1 . 1 2 2 LEU CD2 C 13 22.509 0.000 . 2 . . . . A 2 LEU CD2 . 30848 1 22 . 1 . 1 2 2 LEU N N 15 120.410 0.000 . 1 . . . . A 2 LEU N . 30848 1 23 . 1 . 1 3 3 PRO HA H 1 5.078 0.002 . 1 . . . . A 3 PRO HA . 30848 1 24 . 1 . 1 3 3 PRO HB2 H 1 2.469 0.002 . 2 . . . . A 3 PRO HB2 . 30848 1 25 . 1 . 1 3 3 PRO HB3 H 1 1.751 0.007 . 2 . . . . A 3 PRO HB3 . 30848 1 26 . 1 . 1 3 3 PRO HG2 H 1 2.180 0.002 . 2 . . . . A 3 PRO HG2 . 30848 1 27 . 1 . 1 3 3 PRO HG3 H 1 2.054 0.001 . 2 . . . . A 3 PRO HG3 . 30848 1 28 . 1 . 1 3 3 PRO HD2 H 1 3.804 0.002 . 2 . . . . A 3 PRO HD2 . 30848 1 29 . 1 . 1 3 3 PRO HD3 H 1 3.804 0.002 . 2 . . . . A 3 PRO HD3 . 30848 1 30 . 1 . 1 3 3 PRO CA C 13 59.444 0.000 . 1 . . . . A 3 PRO CA . 30848 1 31 . 1 . 1 3 3 PRO CB C 13 28.104 0.006 . 1 . . . . A 3 PRO CB . 30848 1 32 . 1 . 1 3 3 PRO CG C 13 27.502 0.003 . 1 . . . . A 3 PRO CG . 30848 1 33 . 1 . 1 3 3 PRO CD C 13 50.336 0.000 . 1 . . . . A 3 PRO CD . 30848 1 34 . 1 . 1 4 4 VAL H H 1 8.159 0.002 . 1 . . . . A 4 VAL H . 30848 1 35 . 1 . 1 4 4 VAL HA H 1 4.686 0.004 . 1 . . . . A 4 VAL HA . 30848 1 36 . 1 . 1 4 4 VAL HB H 1 2.595 0.001 . 1 . . . . A 4 VAL HB . 30848 1 37 . 1 . 1 4 4 VAL HG11 H 1 0.876 0.002 . . . . . . A 4 VAL HG11 . 30848 1 38 . 1 . 1 4 4 VAL HG12 H 1 0.876 0.002 . . . . . . A 4 VAL HG12 . 30848 1 39 . 1 . 1 4 4 VAL HG13 H 1 0.876 0.002 . . . . . . A 4 VAL HG13 . 30848 1 40 . 1 . 1 4 4 VAL HG21 H 1 0.858 0.019 . . . . . . A 4 VAL HG21 . 30848 1 41 . 1 . 1 4 4 VAL HG22 H 1 0.858 0.019 . . . . . . A 4 VAL HG22 . 30848 1 42 . 1 . 1 4 4 VAL HG23 H 1 0.858 0.019 . . . . . . A 4 VAL HG23 . 30848 1 43 . 1 . 1 4 4 VAL CA C 13 60.484 0.000 . 1 . . . . A 4 VAL CA . 30848 1 44 . 1 . 1 4 4 VAL CB C 13 31.248 0.000 . 1 . . . . A 4 VAL CB . 30848 1 45 . 1 . 1 4 4 VAL CG1 C 13 21.373 0.000 . 2 . . . . A 4 VAL CG1 . 30848 1 46 . 1 . 1 4 4 VAL CG2 C 13 21.174 0.000 . 2 . . . . A 4 VAL CG2 . 30848 1 47 . 1 . 1 4 4 VAL N N 15 115.475 0.000 . 1 . . . . A 4 VAL N . 30848 1 48 . 1 . 1 5 5 CYS H H 1 8.046 0.001 . 1 . . . . A 5 CYS H . 30848 1 49 . 1 . 1 5 5 CYS HA H 1 4.458 0.003 . 1 . . . . A 5 CYS HA . 30848 1 50 . 1 . 1 5 5 CYS HB2 H 1 3.366 0.005 . 2 . . . . A 5 CYS HB2 . 30848 1 51 . 1 . 1 5 5 CYS HB3 H 1 3.021 0.006 . 2 . . . . A 5 CYS HB3 . 30848 1 52 . 1 . 1 5 5 CYS CA C 13 59.335 0.000 . 1 . . . . A 5 CYS CA . 30848 1 53 . 1 . 1 5 5 CYS CB C 13 49.002 0.004 . 1 . . . . A 5 CYS CB . 30848 1 54 . 1 . 1 5 5 CYS N N 15 119.091 0.000 . 1 . . . . A 5 CYS N . 30848 1 55 . 1 . 1 6 6 GLY H H 1 8.529 0.001 . 1 . . . . A 6 GLY H . 30848 1 56 . 1 . 1 6 6 GLY HA2 H 1 3.835 0.003 . 2 . . . . A 6 GLY HA2 . 30848 1 57 . 1 . 1 6 6 GLY HA3 H 1 3.744 0.005 . 2 . . . . A 6 GLY HA3 . 30848 1 58 . 1 . 1 6 6 GLY CA C 13 46.373 0.006 . 1 . . . . A 6 GLY CA . 30848 1 59 . 1 . 1 6 6 GLY N N 15 110.639 0.000 . 1 . . . . A 6 GLY N . 30848 1 60 . 1 . 1 7 7 GLU H H 1 7.173 0.002 . 1 . . . . A 7 GLU H . 30848 1 61 . 1 . 1 7 7 GLU HA H 1 4.773 0.006 . 1 . . . . A 7 GLU HA . 30848 1 62 . 1 . 1 7 7 GLU HB2 H 1 1.966 0.001 . 2 . . . . A 7 GLU HB2 . 30848 1 63 . 1 . 1 7 7 GLU HB3 H 1 1.881 0.004 . 2 . . . . A 7 GLU HB3 . 30848 1 64 . 1 . 1 7 7 GLU HG2 H 1 2.519 0.000 . 2 . . . . A 7 GLU HG2 . 30848 1 65 . 1 . 1 7 7 GLU HG3 H 1 2.476 0.000 . 2 . . . . A 7 GLU HG3 . 30848 1 66 . 1 . 1 7 7 GLU CB C 13 32.676 0.000 . 1 . . . . A 7 GLU CB . 30848 1 67 . 1 . 1 7 7 GLU CG C 13 34.565 0.004 . 1 . . . . A 7 GLU CG . 30848 1 68 . 1 . 1 7 7 GLU N N 15 115.043 0.000 . 1 . . . . A 7 GLU N . 30848 1 69 . 1 . 1 8 8 THR H H 1 8.463 0.002 . 1 . . . . A 8 THR H . 30848 1 70 . 1 . 1 8 8 THR HA H 1 4.567 0.002 . 1 . . . . A 8 THR HA . 30848 1 71 . 1 . 1 8 8 THR HB H 1 4.439 0.003 . 1 . . . . A 8 THR HB . 30848 1 72 . 1 . 1 8 8 THR HG21 H 1 1.160 0.002 . . . . . . A 8 THR HG21 . 30848 1 73 . 1 . 1 8 8 THR HG22 H 1 1.160 0.002 . . . . . . A 8 THR HG22 . 30848 1 74 . 1 . 1 8 8 THR HG23 H 1 1.160 0.002 . . . . . . A 8 THR HG23 . 30848 1 75 . 1 . 1 8 8 THR CA C 13 60.185 0.000 . 1 . . . . A 8 THR CA . 30848 1 76 . 1 . 1 8 8 THR CB C 13 70.658 0.000 . 1 . . . . A 8 THR CB . 30848 1 77 . 1 . 1 8 8 THR CG2 C 13 21.511 0.000 . 1 . . . . A 8 THR CG2 . 30848 1 78 . 1 . 1 8 8 THR N N 15 114.867 0.000 . 1 . . . . A 8 THR N . 30848 1 79 . 1 . 1 9 9 CYS H H 1 8.325 0.001 . 1 . . . . A 9 CYS H . 30848 1 80 . 1 . 1 9 9 CYS HA H 1 4.936 0.004 . 1 . . . . A 9 CYS HA . 30848 1 81 . 1 . 1 9 9 CYS HB2 H 1 3.176 0.003 . 2 . . . . A 9 CYS HB2 . 30848 1 82 . 1 . 1 9 9 CYS HB3 H 1 2.942 0.004 . 2 . . . . A 9 CYS HB3 . 30848 1 83 . 1 . 1 9 9 CYS CA C 13 54.674 0.000 . 1 . . . . A 9 CYS CA . 30848 1 84 . 1 . 1 9 9 CYS CB C 13 47.686 0.012 . 1 . . . . A 9 CYS CB . 30848 1 85 . 1 . 1 9 9 CYS N N 15 116.147 0.000 . 1 . . . . A 9 CYS N . 30848 1 86 . 1 . 1 10 10 VAL H H 1 8.553 0.001 . 1 . . . . A 10 VAL H . 30848 1 87 . 1 . 1 10 10 VAL HA H 1 3.895 0.007 . 1 . . . . A 10 VAL HA . 30848 1 88 . 1 . 1 10 10 VAL HB H 1 2.051 0.003 . 1 . . . . A 10 VAL HB . 30848 1 89 . 1 . 1 10 10 VAL HG11 H 1 1.031 0.005 . . . . . . A 10 VAL HG11 . 30848 1 90 . 1 . 1 10 10 VAL HG12 H 1 1.031 0.005 . . . . . . A 10 VAL HG12 . 30848 1 91 . 1 . 1 10 10 VAL HG13 H 1 1.031 0.005 . . . . . . A 10 VAL HG13 . 30848 1 92 . 1 . 1 10 10 VAL HG21 H 1 0.980 0.004 . . . . . . A 10 VAL HG21 . 30848 1 93 . 1 . 1 10 10 VAL HG22 H 1 0.980 0.004 . . . . . . A 10 VAL HG22 . 30848 1 94 . 1 . 1 10 10 VAL HG23 H 1 0.980 0.004 . . . . . . A 10 VAL HG23 . 30848 1 95 . 1 . 1 10 10 VAL CA C 13 65.230 0.000 . 1 . . . . A 10 VAL CA . 30848 1 96 . 1 . 1 10 10 VAL CB C 13 31.972 0.000 . 1 . . . . A 10 VAL CB . 30848 1 97 . 1 . 1 10 10 VAL CG1 C 13 21.089 0.000 . 2 . . . . A 10 VAL CG1 . 30848 1 98 . 1 . 1 10 10 VAL CG2 C 13 21.959 0.000 . 2 . . . . A 10 VAL CG2 . 30848 1 99 . 1 . 1 10 10 VAL N N 15 123.365 0.000 . 1 . . . . A 10 VAL N . 30848 1 100 . 1 . 1 11 11 GLY H H 1 8.753 0.002 . 1 . . . . A 11 GLY H . 30848 1 101 . 1 . 1 11 11 GLY HA2 H 1 4.241 0.001 . 2 . . . . A 11 GLY HA2 . 30848 1 102 . 1 . 1 11 11 GLY HA3 H 1 3.863 0.004 . 2 . . . . A 11 GLY HA3 . 30848 1 103 . 1 . 1 11 11 GLY CA C 13 45.801 0.002 . 1 . . . . A 11 GLY CA . 30848 1 104 . 1 . 1 11 11 GLY N N 15 110.615 0.000 . 1 . . . . A 11 GLY N . 30848 1 105 . 1 . 1 12 12 GLY H H 1 8.285 0.001 . 1 . . . . A 12 GLY H . 30848 1 106 . 1 . 1 12 12 GLY HA2 H 1 4.416 0.004 . 2 . . . . A 12 GLY HA2 . 30848 1 107 . 1 . 1 12 12 GLY HA3 H 1 4.050 0.000 . 2 . . . . A 12 GLY HA3 . 30848 1 108 . 1 . 1 12 12 GLY CA C 13 45.517 0.005 . 1 . . . . A 12 GLY CA . 30848 1 109 . 1 . 1 12 12 GLY N N 15 106.638 0.000 . 1 . . . . A 12 GLY N . 30848 1 110 . 1 . 1 13 13 THR H H 1 7.881 0.001 . 1 . . . . A 13 THR H . 30848 1 111 . 1 . 1 13 13 THR HA H 1 4.708 0.004 . 1 . . . . A 13 THR HA . 30848 1 112 . 1 . 1 13 13 THR HB H 1 4.102 0.007 . 1 . . . . A 13 THR HB . 30848 1 113 . 1 . 1 13 13 THR HG21 H 1 1.151 0.002 . . . . . . A 13 THR HG21 . 30848 1 114 . 1 . 1 13 13 THR HG22 H 1 1.151 0.002 . . . . . . A 13 THR HG22 . 30848 1 115 . 1 . 1 13 13 THR HG23 H 1 1.151 0.002 . . . . . . A 13 THR HG23 . 30848 1 116 . 1 . 1 13 13 THR CA C 13 60.788 0.000 . 1 . . . . A 13 THR CA . 30848 1 117 . 1 . 1 13 13 THR CB C 13 71.536 0.000 . 1 . . . . A 13 THR CB . 30848 1 118 . 1 . 1 13 13 THR CG2 C 13 21.343 0.000 . 1 . . . . A 13 THR CG2 . 30848 1 119 . 1 . 1 13 13 THR N N 15 113.251 0.000 . 1 . . . . A 13 THR N . 30848 1 120 . 1 . 1 14 14 CYS H H 1 8.594 0.002 . 1 . . . . A 14 CYS H . 30848 1 121 . 1 . 1 14 14 CYS HA H 1 4.723 0.002 . 1 . . . . A 14 CYS HA . 30848 1 122 . 1 . 1 14 14 CYS HB2 H 1 3.076 0.006 . 2 . . . . A 14 CYS HB2 . 30848 1 123 . 1 . 1 14 14 CYS HB3 H 1 2.732 0.002 . 2 . . . . A 14 CYS HB3 . 30848 1 124 . 1 . 1 14 14 CYS CA C 13 55.253 0.000 . 1 . . . . A 14 CYS CA . 30848 1 125 . 1 . 1 14 14 CYS CB C 13 45.325 0.005 . 1 . . . . A 14 CYS CB . 30848 1 126 . 1 . 1 14 14 CYS N N 15 120.668 0.000 . 1 . . . . A 14 CYS N . 30848 1 127 . 1 . 1 15 15 ASN H H 1 10.007 0.005 . 1 . . . . A 15 ASN H . 30848 1 128 . 1 . 1 15 15 ASN HA H 1 4.700 0.006 . 1 . . . . A 15 ASN HA . 30848 1 129 . 1 . 1 15 15 ASN HB2 H 1 2.790 0.005 . 2 . . . . A 15 ASN HB2 . 30848 1 130 . 1 . 1 15 15 ASN HB3 H 1 2.790 0.004 . 2 . . . . A 15 ASN HB3 . 30848 1 131 . 1 . 1 15 15 ASN HD21 H 1 7.654 0.001 . 2 . . . . A 15 ASN HD21 . 30848 1 132 . 1 . 1 15 15 ASN HD22 H 1 6.911 0.001 . 2 . . . . A 15 ASN HD22 . 30848 1 133 . 1 . 1 15 15 ASN CA C 13 54.280 0.000 . 1 . . . . A 15 ASN CA . 30848 1 134 . 1 . 1 15 15 ASN CB C 13 39.909 0.000 . 1 . . . . A 15 ASN CB . 30848 1 135 . 1 . 1 15 15 ASN N N 15 123.004 0.000 . 1 . . . . A 15 ASN N . 30848 1 136 . 1 . 1 15 15 ASN ND2 N 15 113.554 0.000 . 1 . . . . A 15 ASN ND2 . 30848 1 137 . 1 . 1 16 16 THR H H 1 8.801 0.007 . 1 . . . . A 16 THR H . 30848 1 138 . 1 . 1 16 16 THR HA H 1 4.446 0.001 . 1 . . . . A 16 THR HA . 30848 1 139 . 1 . 1 16 16 THR HB H 1 4.241 0.000 . 1 . . . . A 16 THR HB . 30848 1 140 . 1 . 1 16 16 THR HG21 H 1 1.332 0.001 . . . . . . A 16 THR HG21 . 30848 1 141 . 1 . 1 16 16 THR HG22 H 1 1.332 0.001 . . . . . . A 16 THR HG22 . 30848 1 142 . 1 . 1 16 16 THR HG23 H 1 1.332 0.001 . . . . . . A 16 THR HG23 . 30848 1 143 . 1 . 1 16 16 THR CA C 13 61.904 0.000 . 1 . . . . A 16 THR CA . 30848 1 144 . 1 . 1 16 16 THR CB C 13 69.373 0.000 . 1 . . . . A 16 THR CB . 30848 1 145 . 1 . 1 16 16 THR CG2 C 13 21.918 0.000 . 1 . . . . A 16 THR CG2 . 30848 1 146 . 1 . 1 16 16 THR N N 15 121.388 0.000 . 1 . . . . A 16 THR N . 30848 1 147 . 1 . 1 17 17 PRO HA H 1 4.268 0.004 . 1 . . . . A 17 PRO HA . 30848 1 148 . 1 . 1 17 17 PRO HB2 H 1 2.324 0.004 . 2 . . . . A 17 PRO HB2 . 30848 1 149 . 1 . 1 17 17 PRO HB3 H 1 1.913 0.004 . 2 . . . . A 17 PRO HB3 . 30848 1 150 . 1 . 1 17 17 PRO HG2 H 1 2.146 0.003 . 2 . . . . A 17 PRO HG2 . 30848 1 151 . 1 . 1 17 17 PRO HG3 H 1 2.014 0.003 . 2 . . . . A 17 PRO HG3 . 30848 1 152 . 1 . 1 17 17 PRO HD2 H 1 4.173 0.005 . 2 . . . . A 17 PRO HD2 . 30848 1 153 . 1 . 1 17 17 PRO HD3 H 1 3.714 0.002 . 2 . . . . A 17 PRO HD3 . 30848 1 154 . 1 . 1 17 17 PRO CA C 13 64.294 0.000 . 1 . . . . A 17 PRO CA . 30848 1 155 . 1 . 1 17 17 PRO CB C 13 31.912 0.001 . 1 . . . . A 17 PRO CB . 30848 1 156 . 1 . 1 17 17 PRO CG C 13 27.690 0.008 . 1 . . . . A 17 PRO CG . 30848 1 157 . 1 . 1 17 17 PRO CD C 13 51.722 0.008 . 1 . . . . A 17 PRO CD . 30848 1 158 . 1 . 1 18 18 GLY H H 1 8.776 0.001 . 1 . . . . A 18 GLY H . 30848 1 159 . 1 . 1 18 18 GLY HA2 H 1 4.196 0.002 . 2 . . . . A 18 GLY HA2 . 30848 1 160 . 1 . 1 18 18 GLY HA3 H 1 3.697 0.003 . 2 . . . . A 18 GLY HA3 . 30848 1 161 . 1 . 1 18 18 GLY CA C 13 45.167 0.013 . 1 . . . . A 18 GLY CA . 30848 1 162 . 1 . 1 18 18 GLY N N 15 111.532 0.000 . 1 . . . . A 18 GLY N . 30848 1 163 . 1 . 1 19 19 CYS H H 1 7.687 0.002 . 1 . . . . A 19 CYS H . 30848 1 164 . 1 . 1 19 19 CYS HA H 1 5.283 0.007 . 1 . . . . A 19 CYS HA . 30848 1 165 . 1 . 1 19 19 CYS HB2 H 1 3.816 0.002 . 2 . . . . A 19 CYS HB2 . 30848 1 166 . 1 . 1 19 19 CYS HB3 H 1 2.595 0.005 . 2 . . . . A 19 CYS HB3 . 30848 1 167 . 1 . 1 19 19 CYS CA C 13 58.137 0.000 . 1 . . . . A 19 CYS CA . 30848 1 168 . 1 . 1 19 19 CYS CB C 13 49.983 0.000 . 1 . . . . A 19 CYS CB . 30848 1 169 . 1 . 1 19 19 CYS N N 15 117.639 0.000 . 1 . . . . A 19 CYS N . 30848 1 170 . 1 . 1 20 20 LYS H H 1 9.505 0.002 . 1 . . . . A 20 LYS H . 30848 1 171 . 1 . 1 20 20 LYS HA H 1 4.577 0.002 . 1 . . . . A 20 LYS HA . 30848 1 172 . 1 . 1 20 20 LYS HB2 H 1 1.773 0.003 . 2 . . . . A 20 LYS HB2 . 30848 1 173 . 1 . 1 20 20 LYS HB3 H 1 1.712 0.004 . 2 . . . . A 20 LYS HB3 . 30848 1 174 . 1 . 1 20 20 LYS HG2 H 1 1.373 0.002 . 2 . . . . A 20 LYS HG2 . 30848 1 175 . 1 . 1 20 20 LYS HG3 H 1 1.373 0.002 . 2 . . . . A 20 LYS HG3 . 30848 1 176 . 1 . 1 20 20 LYS HD2 H 1 1.636 0.001 . 2 . . . . A 20 LYS HD2 . 30848 1 177 . 1 . 1 20 20 LYS HD3 H 1 1.636 0.001 . 2 . . . . A 20 LYS HD3 . 30848 1 178 . 1 . 1 20 20 LYS HE2 H 1 2.958 0.004 . 2 . . . . A 20 LYS HE2 . 30848 1 179 . 1 . 1 20 20 LYS HE3 H 1 2.958 0.004 . 2 . . . . A 20 LYS HE3 . 30848 1 180 . 1 . 1 20 20 LYS HZ1 H 1 7.506 0.001 . 1 . . . . A 20 LYS HZ1 . 30848 1 181 . 1 . 1 20 20 LYS HZ2 H 1 7.506 0.001 . 1 . . . . A 20 LYS HZ2 . 30848 1 182 . 1 . 1 20 20 LYS HZ3 H 1 7.506 0.001 . 1 . . . . A 20 LYS HZ3 . 30848 1 183 . 1 . 1 20 20 LYS CA C 13 54.087 0.000 . 1 . . . . A 20 LYS CA . 30848 1 184 . 1 . 1 20 20 LYS CB C 13 35.817 0.000 . 1 . . . . A 20 LYS CB . 30848 1 185 . 1 . 1 20 20 LYS CG C 13 24.351 0.000 . 1 . . . . A 20 LYS CG . 30848 1 186 . 1 . 1 20 20 LYS CD C 13 28.992 0.000 . 1 . . . . A 20 LYS CD . 30848 1 187 . 1 . 1 20 20 LYS CE C 13 41.840 0.000 . 1 . . . . A 20 LYS CE . 30848 1 188 . 1 . 1 20 20 LYS N N 15 122.881 0.000 . 1 . . . . A 20 LYS N . 30848 1 189 . 1 . 1 21 21 CYS H H 1 9.076 0.002 . 1 . . . . A 21 CYS H . 30848 1 190 . 1 . 1 21 21 CYS HA H 1 4.585 0.003 . 1 . . . . A 21 CYS HA . 30848 1 191 . 1 . 1 21 21 CYS HB2 H 1 3.074 0.003 . 2 . . . . A 21 CYS HB2 . 30848 1 192 . 1 . 1 21 21 CYS HB3 H 1 2.814 0.003 . 2 . . . . A 21 CYS HB3 . 30848 1 193 . 1 . 1 21 21 CYS CA C 13 56.350 0.000 . 1 . . . . A 21 CYS CA . 30848 1 194 . 1 . 1 21 21 CYS CB C 13 39.907 0.000 . 1 . . . . A 21 CYS CB . 30848 1 195 . 1 . 1 21 21 CYS N N 15 121.698 0.000 . 1 . . . . A 21 CYS N . 30848 1 196 . 1 . 1 22 22 SER H H 1 8.992 0.002 . 1 . . . . A 22 SER H . 30848 1 197 . 1 . 1 22 22 SER HA H 1 4.752 0.004 . 1 . . . . A 22 SER HA . 30848 1 198 . 1 . 1 22 22 SER HB2 H 1 3.856 0.002 . 2 . . . . A 22 SER HB2 . 30848 1 199 . 1 . 1 22 22 SER HB3 H 1 3.856 0.002 . 2 . . . . A 22 SER HB3 . 30848 1 200 . 1 . 1 22 22 SER CB C 13 61.219 0.000 . 1 . . . . A 22 SER CB . 30848 1 201 . 1 . 1 22 22 SER N N 15 132.476 0.000 . 1 . . . . A 22 SER N . 30848 1 202 . 1 . 1 23 23 TRP H H 1 8.041 0.000 . 1 . . . . A 23 TRP H . 30848 1 203 . 1 . 1 23 23 TRP HA H 1 4.100 0.001 . 1 . . . . A 23 TRP HA . 30848 1 204 . 1 . 1 23 23 TRP HB2 H 1 3.274 0.003 . 2 . . . . A 23 TRP HB2 . 30848 1 205 . 1 . 1 23 23 TRP HB3 H 1 3.274 0.003 . 2 . . . . A 23 TRP HB3 . 30848 1 206 . 1 . 1 23 23 TRP HD1 H 1 7.322 0.001 . 1 . . . . A 23 TRP HD1 . 30848 1 207 . 1 . 1 23 23 TRP HE1 H 1 10.394 0.002 . 1 . . . . A 23 TRP HE1 . 30848 1 208 . 1 . 1 23 23 TRP HZ2 H 1 7.562 0.000 . 1 . . . . A 23 TRP HZ2 . 30848 1 209 . 1 . 1 23 23 TRP CA C 13 59.108 0.000 . 1 . . . . A 23 TRP CA . 30848 1 210 . 1 . 1 23 23 TRP CB C 13 29.875 0.000 . 1 . . . . A 23 TRP CB . 30848 1 211 . 1 . 1 23 23 TRP N N 15 123.387 0.000 . 1 . . . . A 23 TRP N . 30848 1 212 . 1 . 1 24 24 PRO HA H 1 3.460 0.002 . 1 . . . . A 24 PRO HA . 30848 1 213 . 1 . 1 24 24 PRO HB2 H 1 1.732 0.002 . 2 . . . . A 24 PRO HB2 . 30848 1 214 . 1 . 1 24 24 PRO HB3 H 1 -0.141 0.017 . 2 . . . . A 24 PRO HB3 . 30848 1 215 . 1 . 1 24 24 PRO HG2 H 1 1.421 0.005 . 2 . . . . A 24 PRO HG2 . 30848 1 216 . 1 . 1 24 24 PRO HG3 H 1 1.332 0.004 . 2 . . . . A 24 PRO HG3 . 30848 1 217 . 1 . 1 24 24 PRO HD2 H 1 3.264 0.005 . 2 . . . . A 24 PRO HD2 . 30848 1 218 . 1 . 1 24 24 PRO HD3 H 1 3.197 0.001 . 2 . . . . A 24 PRO HD3 . 30848 1 219 . 1 . 1 24 24 PRO CA C 13 65.061 0.000 . 1 . . . . A 24 PRO CA . 30848 1 220 . 1 . 1 24 24 PRO CB C 13 32.093 0.008 . 1 . . . . A 24 PRO CB . 30848 1 221 . 1 . 1 24 24 PRO CG C 13 24.070 0.001 . 1 . . . . A 24 PRO CG . 30848 1 222 . 1 . 1 24 24 PRO CD C 13 48.967 0.019 . 1 . . . . A 24 PRO CD . 30848 1 223 . 1 . 1 25 25 VAL H H 1 8.222 0.002 . 1 . . . . A 25 VAL H . 30848 1 224 . 1 . 1 25 25 VAL HA H 1 4.233 0.001 . 1 . . . . A 25 VAL HA . 30848 1 225 . 1 . 1 25 25 VAL HB H 1 1.948 0.003 . 1 . . . . A 25 VAL HB . 30848 1 226 . 1 . 1 25 25 VAL HG11 H 1 0.866 0.007 . . . . . . A 25 VAL HG11 . 30848 1 227 . 1 . 1 25 25 VAL HG12 H 1 0.866 0.007 . . . . . . A 25 VAL HG12 . 30848 1 228 . 1 . 1 25 25 VAL HG13 H 1 0.866 0.007 . . . . . . A 25 VAL HG13 . 30848 1 229 . 1 . 1 25 25 VAL HG21 H 1 0.844 0.006 . . . . . . A 25 VAL HG21 . 30848 1 230 . 1 . 1 25 25 VAL HG22 H 1 0.844 0.006 . . . . . . A 25 VAL HG22 . 30848 1 231 . 1 . 1 25 25 VAL HG23 H 1 0.844 0.006 . . . . . . A 25 VAL HG23 . 30848 1 232 . 1 . 1 25 25 VAL CB C 13 35.222 0.000 . 1 . . . . A 25 VAL CB . 30848 1 233 . 1 . 1 25 25 VAL N N 15 125.543 0.000 . 1 . . . . A 25 VAL N . 30848 1 234 . 1 . 1 26 26 CYS H H 1 7.768 0.002 . 1 . . . . A 26 CYS H . 30848 1 235 . 1 . 1 26 26 CYS HA H 1 5.135 0.003 . 1 . . . . A 26 CYS HA . 30848 1 236 . 1 . 1 26 26 CYS HB2 H 1 3.232 0.005 . 2 . . . . A 26 CYS HB2 . 30848 1 237 . 1 . 1 26 26 CYS HB3 H 1 2.733 0.007 . 2 . . . . A 26 CYS HB3 . 30848 1 238 . 1 . 1 26 26 CYS CA C 13 56.784 0.000 . 1 . . . . A 26 CYS CA . 30848 1 239 . 1 . 1 26 26 CYS CB C 13 44.002 0.012 . 1 . . . . A 26 CYS CB . 30848 1 240 . 1 . 1 26 26 CYS N N 15 123.097 0.000 . 1 . . . . A 26 CYS N . 30848 1 241 . 1 . 1 27 27 THR H H 1 9.864 0.001 . 1 . . . . A 27 THR H . 30848 1 242 . 1 . 1 27 27 THR HA H 1 5.078 0.005 . 1 . . . . A 27 THR HA . 30848 1 243 . 1 . 1 27 27 THR HB H 1 3.700 0.002 . 1 . . . . A 27 THR HB . 30848 1 244 . 1 . 1 27 27 THR HG21 H 1 0.887 0.003 . . . . . . A 27 THR HG21 . 30848 1 245 . 1 . 1 27 27 THR HG22 H 1 0.887 0.003 . . . . . . A 27 THR HG22 . 30848 1 246 . 1 . 1 27 27 THR HG23 H 1 0.887 0.003 . . . . . . A 27 THR HG23 . 30848 1 247 . 1 . 1 27 27 THR CA C 13 62.699 0.000 . 1 . . . . A 27 THR CA . 30848 1 248 . 1 . 1 27 27 THR CB C 13 72.449 0.000 . 1 . . . . A 27 THR CB . 30848 1 249 . 1 . 1 27 27 THR CG2 C 13 18.840 0.000 . 1 . . . . A 27 THR CG2 . 30848 1 250 . 1 . 1 27 27 THR N N 15 114.580 0.000 . 1 . . . . A 27 THR N . 30848 1 251 . 1 . 1 28 28 ARG H H 1 8.826 0.003 . 1 . . . . A 28 ARG H . 30848 1 252 . 1 . 1 28 28 ARG HA H 1 4.748 0.008 . 1 . . . . A 28 ARG HA . 30848 1 253 . 1 . 1 28 28 ARG HB2 H 1 1.692 0.004 . 2 . . . . A 28 ARG HB2 . 30848 1 254 . 1 . 1 28 28 ARG HB3 H 1 1.692 0.004 . 2 . . . . A 28 ARG HB3 . 30848 1 255 . 1 . 1 28 28 ARG HG2 H 1 1.616 0.003 . 2 . . . . A 28 ARG HG2 . 30848 1 256 . 1 . 1 28 28 ARG HG3 H 1 1.415 0.003 . 2 . . . . A 28 ARG HG3 . 30848 1 257 . 1 . 1 28 28 ARG HD2 H 1 3.206 0.006 . 2 . . . . A 28 ARG HD2 . 30848 1 258 . 1 . 1 28 28 ARG HD3 H 1 3.156 0.009 . 2 . . . . A 28 ARG HD3 . 30848 1 259 . 1 . 1 28 28 ARG HE H 1 6.960 0.000 . 1 . . . . A 28 ARG HE . 30848 1 260 . 1 . 1 28 28 ARG CB C 13 32.652 0.000 . 1 . . . . A 28 ARG CB . 30848 1 261 . 1 . 1 28 28 ARG CG C 13 27.342 0.003 . 1 . . . . A 28 ARG CG . 30848 1 262 . 1 . 1 28 28 ARG CD C 13 43.565 0.005 . 1 . . . . A 28 ARG CD . 30848 1 263 . 1 . 1 28 28 ARG N N 15 120.922 0.000 . 1 . . . . A 28 ARG N . 30848 1 264 . 1 . 1 29 29 ASN H H 1 9.557 0.001 . 1 . . . . A 29 ASN H . 30848 1 265 . 1 . 1 29 29 ASN HA H 1 4.392 0.001 . 1 . . . . A 29 ASN HA . 30848 1 266 . 1 . 1 29 29 ASN HB2 H 1 3.091 0.006 . 2 . . . . A 29 ASN HB2 . 30848 1 267 . 1 . 1 29 29 ASN HB3 H 1 2.864 0.004 . 2 . . . . A 29 ASN HB3 . 30848 1 268 . 1 . 1 29 29 ASN HD21 H 1 7.628 0.001 . 2 . . . . A 29 ASN HD21 . 30848 1 269 . 1 . 1 29 29 ASN HD22 H 1 6.978 0.000 . 2 . . . . A 29 ASN HD22 . 30848 1 270 . 1 . 1 29 29 ASN CA C 13 54.395 0.000 . 1 . . . . A 29 ASN CA . 30848 1 271 . 1 . 1 29 29 ASN CB C 13 37.504 0.003 . 1 . . . . A 29 ASN CB . 30848 1 272 . 1 . 1 29 29 ASN N N 15 127.725 0.000 . 1 . . . . A 29 ASN N . 30848 1 273 . 1 . 1 29 29 ASN ND2 N 15 113.291 0.000 . 1 . . . . A 29 ASN ND2 . 30848 1 stop_ save_