################################### # 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_ABU8-1_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode ABU8-1_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18300 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ABU8-1_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $ABU8-1_chemical_shift _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 NOESY' . . . 18300 1 2 '2D 1H-1H TOCSY' . . . 18300 1 4 '2D 1H-13C HSQC aliphatic' . . . 18300 1 5 '2D 1H-13C HSQC aromatic' . . . 18300 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 PCA CA C 13 59.549 0.000 . 1 . . . A 1 PCA CA . 18300 1 2 . 1 1 1 1 PCA CB C 13 28.047 0.015 . 1 . . . A 1 PCA CB . 18300 1 3 . 1 1 1 1 PCA CG C 13 31.727 0.000 . 1 . . . A 1 PCA CG . 18300 1 4 . 1 1 1 1 PCA H1 H 1 8.089 0.002 . 1 . . . A 1 PCA H1 . 18300 1 5 . 1 1 1 1 PCA HA H 1 4.318 0.001 . 1 . . . A 1 PCA HA . 18300 1 6 . 1 1 1 1 PCA HB2 H 1 2.539 0.002 . 1 . . . A 1 PCA HB2 . 18300 1 7 . 1 1 1 1 PCA HB3 H 1 2.25 0.003 . 1 . . . A 1 PCA HB3 . 18300 1 8 . 1 1 1 1 PCA HG2 H 1 2.327 0.000 . 2 . . . A 1 PCA HG2 . 18300 1 9 . 1 1 1 1 PCA HG3 H 1 2.327 0.000 . 2 . . . A 1 PCA HG3 . 18300 1 10 . 1 1 2 2 GLY H H 1 8.234 0.002 . 1 . . . A 2 GLY H . 18300 1 11 . 1 1 2 2 GLY HA2 H 1 3.884 0.001 . 2 . . . A 2 GLY HA2 . 18300 1 12 . 1 1 2 2 GLY HA3 H 1 3.884 0.001 . 2 . . . A 2 GLY HA3 . 18300 1 13 . 1 1 2 2 GLY CA C 13 44.724 0.000 . 1 . . . A 2 GLY CA . 18300 1 14 . 1 1 3 3 CYS H H 1 7.453 0.001 . 1 . . . A 3 CYS H . 18300 1 15 . 1 1 3 3 CYS HA H 1 4.345 0.002 . 1 . . . A 3 CYS HA . 18300 1 16 . 1 1 3 3 CYS HB2 H 1 2.885 0.001 . 1 . . . A 3 CYS HB2 . 18300 1 17 . 1 1 3 3 CYS HB3 H 1 2.794 0.002 . 1 . . . A 3 CYS HB3 . 18300 1 18 . 1 1 3 3 CYS CA C 13 53.485 0.000 . 1 . . . A 3 CYS CA . 18300 1 19 . 1 1 3 3 CYS CB C 13 43.302 0.010 . 1 . . . A 3 CYS CB . 18300 1 20 . 1 1 4 4 ALA H H 1 8.479 0.001 . 1 . . . A 4 ALA H . 18300 1 21 . 1 1 4 4 ALA HA H 1 4.569 0.000 . 1 . . . A 4 ALA HA . 18300 1 22 . 1 1 4 4 ALA HB1 H 1 1.429 0.001 . 1 . . . A 4 ALA HB1 . 18300 1 23 . 1 1 4 4 ALA HB2 H 1 1.429 0.001 . 1 . . . A 4 ALA HB2 . 18300 1 24 . 1 1 4 4 ALA HB3 H 1 1.429 0.001 . 1 . . . A 4 ALA HB3 . 18300 1 25 . 1 1 4 4 ALA CA C 13 50.7 0.000 . 1 . . . A 4 ALA CA . 18300 1 26 . 1 1 4 4 ALA CB C 13 23.045 0.000 . 1 . . . A 4 ALA CB . 18300 1 27 . 1 1 5 5 PHE H H 1 7.862 0.001 . 1 . . . A 5 PHE H . 18300 1 28 . 1 1 5 5 PHE HA H 1 4.579 0.002 . 1 . . . A 5 PHE HA . 18300 1 29 . 1 1 5 5 PHE HB2 H 1 2.67 0.001 . 1 . . . A 5 PHE HB2 . 18300 1 30 . 1 1 5 5 PHE HB3 H 1 3.28 0.002 . 1 . . . A 5 PHE HB3 . 18300 1 31 . 1 1 5 5 PHE HD1 H 1 7.208 0.002 . 3 . . . A 5 PHE HD1 . 18300 1 32 . 1 1 5 5 PHE HD2 H 1 7.208 0.002 . 3 . . . A 5 PHE HD2 . 18300 1 33 . 1 1 5 5 PHE HE1 H 1 7.125 0.002 . 3 . . . A 5 PHE HE1 . 18300 1 34 . 1 1 5 5 PHE HE2 H 1 7.125 0.002 . 3 . . . A 5 PHE HE2 . 18300 1 35 . 1 1 5 5 PHE HZ H 1 7.271 0.001 . 1 . . . A 5 PHE HZ . 18300 1 36 . 1 1 5 5 PHE CA C 13 55.51 0.000 . 1 . . . A 5 PHE CA . 18300 1 37 . 1 1 5 5 PHE CB C 13 39.865 0.010 . 1 . . . A 5 PHE CB . 18300 1 38 . 1 1 5 5 PHE CD1 C 13 130.616 0.000 . 3 . . . A 5 PHE CD1 . 18300 1 39 . 1 1 5 5 PHE CD2 C 13 130.616 0.000 . 3 . . . A 5 PHE CD2 . 18300 1 40 . 1 1 5 5 PHE CE1 C 13 128.795 0.000 . 3 . . . A 5 PHE CE1 . 18300 1 41 . 1 1 5 5 PHE CE2 C 13 128.795 0.000 . 3 . . . A 5 PHE CE2 . 18300 1 42 . 1 1 5 5 PHE CZ C 13 130.819 0.000 . 1 . . . A 5 PHE CZ . 18300 1 43 . 1 1 6 6 GLU H H 1 8.271 0.001 . 1 . . . A 6 GLU H . 18300 1 44 . 1 1 6 6 GLU HA H 1 3.641 0.001 . 1 . . . A 6 GLU HA . 18300 1 45 . 1 1 6 6 GLU HB2 H 1 1.868 0.002 . 1 . . . A 6 GLU HB2 . 18300 1 46 . 1 1 6 6 GLU HB3 H 1 2.027 0.004 . 1 . . . A 6 GLU HB3 . 18300 1 47 . 1 1 6 6 GLU HG2 H 1 2.304 0.002 . 1 . . . A 6 GLU HG2 . 18300 1 48 . 1 1 6 6 GLU HG3 H 1 2.36 0.004 . 1 . . . A 6 GLU HG3 . 18300 1 49 . 1 1 6 6 GLU CA C 13 57.762 0.000 . 1 . . . A 6 GLU CA . 18300 1 50 . 1 1 6 6 GLU CB C 13 27.895 0.000 . 1 . . . A 6 GLU CB . 18300 1 51 . 1 1 6 6 GLU CG C 13 32.576 0.000 . 1 . . . A 6 GLU CG . 18300 1 52 . 1 1 7 7 GLY H H 1 9.358 0.001 . 1 . . . A 7 GLY H . 18300 1 53 . 1 1 7 7 GLY HA2 H 1 3.261 0.001 . 1 . . . A 7 GLY HA2 . 18300 1 54 . 1 1 7 7 GLY HA3 H 1 4.104 0.001 . 1 . . . A 7 GLY HA3 . 18300 1 55 . 1 1 7 7 GLY CA C 13 44.931 0.040 . 1 . . . A 7 GLY CA . 18300 1 56 . 1 1 8 8 GLU H H 1 7.811 0.001 . 1 . . . A 8 GLU H . 18300 1 57 . 1 1 8 8 GLU HA H 1 4.632 0.003 . 1 . . . A 8 GLU HA . 18300 1 58 . 1 1 8 8 GLU HB2 H 1 2.448 0.001 . 1 . . . A 8 GLU HB2 . 18300 1 59 . 1 1 8 8 GLU HB3 H 1 2.448 0.001 . 1 . . . A 8 GLU HB3 . 18300 1 60 . 1 1 8 8 GLU HG2 H 1 2.226 0.003 . 1 . . . A 8 GLU HG2 . 18300 1 61 . 1 1 8 8 GLU HG3 H 1 2.376 0.005 . 1 . . . A 8 GLU HG3 . 18300 1 62 . 1 1 8 8 GLU CA C 13 53.905 0.000 . 1 . . . A 8 GLU CA . 18300 1 63 . 1 1 8 8 GLU CB C 13 33.672 0.000 . 1 . . . A 8 GLU CB . 18300 1 64 . 1 1 8 8 GLU CG C 13 32.122 0.000 . 1 . . . A 8 GLU CG . 18300 1 65 . 1 1 9 9 SER H H 1 8.309 0.001 . 1 . . . A 9 SER H . 18300 1 66 . 1 1 9 9 SER HA H 1 4.969 0.001 . 1 . . . A 9 SER HA . 18300 1 67 . 1 1 9 9 SER HB2 H 1 3.774 0.001 . 1 . . . A 9 SER HB2 . 18300 1 68 . 1 1 9 9 SER HB3 H 1 3.923 0.001 . 1 . . . A 9 SER HB3 . 18300 1 69 . 1 1 9 9 SER CA C 13 59.134 0.000 . 1 . . . A 9 SER CA . 18300 1 70 . 1 1 9 9 SER CB C 13 64.097 0.005 . 1 . . . A 9 SER CB . 18300 1 71 . 1 1 10 10 CYS H H 1 8.54 0.002 . 1 . . . A 10 CYS H . 18300 1 72 . 1 1 10 10 CYS HA H 1 5.387 0.001 . 1 . . . A 10 CYS HA . 18300 1 73 . 1 1 10 10 CYS HB2 H 1 3.337 0.002 . 1 . . . A 10 CYS HB2 . 18300 1 74 . 1 1 10 10 CYS HB3 H 1 2.945 0.002 . 1 . . . A 10 CYS HB3 . 18300 1 75 . 1 1 10 10 CYS CA C 13 52.922 0.000 . 1 . . . A 10 CYS CA . 18300 1 76 . 1 1 10 10 CYS CB C 13 51.011 0.015 . 1 . . . A 10 CYS CB . 18300 1 77 . 1 1 11 11 ASN H H 1 8.727 0.002 . 1 . . . A 11 ASN H . 18300 1 78 . 1 1 11 11 ASN HA H 1 5.385 0.002 . 1 . . . A 11 ASN HA . 18300 1 79 . 1 1 11 11 ASN HB2 H 1 2.191 0.003 . 1 . . . A 11 ASN HB2 . 18300 1 80 . 1 1 11 11 ASN HB3 H 1 2.925 0.003 . 1 . . . A 11 ASN HB3 . 18300 1 81 . 1 1 11 11 ASN HD21 H 1 7.821 0.000 . 1 . . . A 11 ASN HD21 . 18300 1 82 . 1 1 11 11 ASN HD22 H 1 8.097 0.001 . 1 . . . A 11 ASN HD22 . 18300 1 83 . 1 1 11 11 ASN CA C 13 52.927 0.000 . 1 . . . A 11 ASN CA . 18300 1 84 . 1 1 11 11 ASN CB C 13 42.843 0.015 . 1 . . . A 11 ASN CB . 18300 1 85 . 1 1 12 12 VAL H H 1 8.498 0.001 . 1 . . . A 12 VAL H . 18300 1 86 . 1 1 12 12 VAL HA H 1 3.65 0.001 . 1 . . . A 12 VAL HA . 18300 1 87 . 1 1 12 12 VAL HB H 1 2.192 0.001 . 1 . . . A 12 VAL HB . 18300 1 88 . 1 1 12 12 VAL HG11 H 1 1.044 0.001 . 1 . . . A 12 VAL HG11 . 18300 1 89 . 1 1 12 12 VAL HG12 H 1 1.044 0.001 . 1 . . . A 12 VAL HG12 . 18300 1 90 . 1 1 12 12 VAL HG13 H 1 1.044 0.001 . 1 . . . A 12 VAL HG13 . 18300 1 91 . 1 1 12 12 VAL HG21 H 1 0.995 0.001 . 1 . . . A 12 VAL HG21 . 18300 1 92 . 1 1 12 12 VAL HG22 H 1 0.995 0.001 . 1 . . . A 12 VAL HG22 . 18300 1 93 . 1 1 12 12 VAL HG23 H 1 0.995 0.001 . 1 . . . A 12 VAL HG23 . 18300 1 94 . 1 1 12 12 VAL CA C 13 65.416 0.000 . 1 . . . A 12 VAL CA . 18300 1 95 . 1 1 12 12 VAL CB C 13 31.816 0.000 . 1 . . . A 12 VAL CB . 18300 1 96 . 1 1 12 12 VAL CG1 C 13 21.998 0.000 . 1 . . . A 12 VAL CG1 . 18300 1 97 . 1 1 12 12 VAL CG2 C 13 18.956 0.000 . 1 . . . A 12 VAL CG2 . 18300 1 98 . 1 1 13 13 GLN H H 1 7.749 0.001 . 1 . . . A 13 GLN H . 18300 1 99 . 1 1 13 13 GLN HA H 1 4.273 0.002 . 1 . . . A 13 GLN HA . 18300 1 100 . 1 1 13 13 GLN HB2 H 1 1.446 0.001 . 1 . . . A 13 GLN HB2 . 18300 1 101 . 1 1 13 13 GLN HB3 H 1 1.867 0.002 . 1 . . . A 13 GLN HB3 . 18300 1 102 . 1 1 13 13 GLN HG2 H 1 1.805 0.003 . 1 . . . A 13 GLN HG2 . 18300 1 103 . 1 1 13 13 GLN HG3 H 1 1.805 0.003 . 1 . . . A 13 GLN HG3 . 18300 1 104 . 1 1 13 13 GLN HE21 H 1 6.697 0.000 . 1 . . . A 13 GLN HE21 . 18300 1 105 . 1 1 13 13 GLN HE22 H 1 7.345 0.000 . 1 . . . A 13 GLN HE22 . 18300 1 106 . 1 1 13 13 GLN CA C 13 53.999 0.000 . 1 . . . A 13 GLN CA . 18300 1 107 . 1 1 13 13 GLN CB C 13 30.235 0.000 . 1 . . . A 13 GLN CB . 18300 1 108 . 1 1 13 13 GLN CG C 13 34.206 0.000 . 1 . . . A 13 GLN CG . 18300 1 109 . 1 1 14 14 PHE H H 1 8.178 0.001 . 1 . . . A 14 PHE H . 18300 1 110 . 1 1 14 14 PHE HA H 1 4.832 0.002 . 1 . . . A 14 PHE HA . 18300 1 111 . 1 1 14 14 PHE HB2 H 1 2.637 0.002 . 1 . . . A 14 PHE HB2 . 18300 1 112 . 1 1 14 14 PHE HB3 H 1 3.207 0.001 . 1 . . . A 14 PHE HB3 . 18300 1 113 . 1 1 14 14 PHE HD1 H 1 7.228 0.002 . 3 . . . A 14 PHE HD1 . 18300 1 114 . 1 1 14 14 PHE HD2 H 1 7.228 0.002 . 3 . . . A 14 PHE HD2 . 18300 1 115 . 1 1 14 14 PHE HE1 H 1 7.143 0.002 . 3 . . . A 14 PHE HE1 . 18300 1 116 . 1 1 14 14 PHE HE2 H 1 7.143 0.002 . 3 . . . A 14 PHE HE2 . 18300 1 117 . 1 1 14 14 PHE HZ H 1 7.234 0.001 . 1 . . . A 14 PHE HZ . 18300 1 118 . 1 1 14 14 PHE CA C 13 58.196 0.000 . 1 . . . A 14 PHE CA . 18300 1 119 . 1 1 14 14 PHE CB C 13 42.137 0.000 . 1 . . . A 14 PHE CB . 18300 1 120 . 1 1 14 14 PHE CD1 C 13 130.631 0.000 . 3 . . . A 14 PHE CD1 . 18300 1 121 . 1 1 14 14 PHE CD2 C 13 130.631 0.000 . 3 . . . A 14 PHE CD2 . 18300 1 122 . 1 1 14 14 PHE CE1 C 13 128.968 0.000 . 3 . . . A 14 PHE CE1 . 18300 1 123 . 1 1 14 14 PHE CE2 C 13 128.968 0.000 . 3 . . . A 14 PHE CE2 . 18300 1 124 . 1 1 14 14 PHE CZ C 13 130.602 0.000 . 1 . . . A 14 PHE CZ . 18300 1 125 . 1 1 15 15 TYR H H 1 8.605 0.001 . 1 . . . A 15 TYR H . 18300 1 126 . 1 1 15 15 TYR HA H 1 4.821 0.002 . 1 . . . A 15 TYR HA . 18300 1 127 . 1 1 15 15 TYR HB2 H 1 2.507 0.002 . 1 . . . A 15 TYR HB2 . 18300 1 128 . 1 1 15 15 TYR HB3 H 1 3.204 0.003 . 1 . . . A 15 TYR HB3 . 18300 1 129 . 1 1 15 15 TYR HD1 H 1 7.108 0.001 . 3 . . . A 15 TYR HD1 . 18300 1 130 . 1 1 15 15 TYR HD2 H 1 7.108 0.001 . 3 . . . A 15 TYR HD2 . 18300 1 131 . 1 1 15 15 TYR HE1 H 1 6.5 0.001 . 3 . . . A 15 TYR HE1 . 18300 1 132 . 1 1 15 15 TYR HE2 H 1 6.5 0.001 . 3 . . . A 15 TYR HE2 . 18300 1 133 . 1 1 15 15 TYR CA C 13 57.446 0.000 . 1 . . . A 15 TYR CA . 18300 1 134 . 1 1 15 15 TYR CB C 13 39.031 0.004 . 1 . . . A 15 TYR CB . 18300 1 135 . 1 1 15 15 TYR CD1 C 13 132.676 0.000 . 3 . . . A 15 TYR CD1 . 18300 1 136 . 1 1 15 15 TYR CD2 C 13 132.676 0.000 . 3 . . . A 15 TYR CD2 . 18300 1 137 . 1 1 15 15 TYR CE1 C 13 117.288 0.000 . 3 . . . A 15 TYR CE1 . 18300 1 138 . 1 1 15 15 TYR CE2 C 13 117.288 0.000 . 3 . . . A 15 TYR CE2 . 18300 1 139 . 1 1 16 16 PRO HA H 1 4.267 0.001 . 1 . . . A 16 PRO HA . 18300 1 140 . 1 1 16 16 PRO HB2 H 1 2.205 0.001 . 1 . . . A 16 PRO HB2 . 18300 1 141 . 1 1 16 16 PRO HB3 H 1 2.205 0.001 . 1 . . . A 16 PRO HB3 . 18300 1 142 . 1 1 16 16 PRO HG2 H 1 1.697 0.002 . 1 . . . A 16 PRO HG2 . 18300 1 143 . 1 1 16 16 PRO HG3 H 1 1.697 0.002 . 1 . . . A 16 PRO HG3 . 18300 1 144 . 1 1 16 16 PRO HD2 H 1 3.246 0.001 . 1 . . . A 16 PRO HD2 . 18300 1 145 . 1 1 16 16 PRO HD3 H 1 3.71 0.002 . 1 . . . A 16 PRO HD3 . 18300 1 146 . 1 1 16 16 PRO CA C 13 62.374 0.000 . 1 . . . A 16 PRO CA . 18300 1 147 . 1 1 16 16 PRO CB C 13 31.993 0.000 . 1 . . . A 16 PRO CB . 18300 1 148 . 1 1 16 16 PRO CG C 13 26.462 0.000 . 1 . . . A 16 PRO CG . 18300 1 149 . 1 1 16 16 PRO CD C 13 49.109 0.020 . 1 . . . A 16 PRO CD . 18300 1 150 . 1 1 17 17 CYS H H 1 8.138 0.001 . 1 . . . A 17 CYS H . 18300 1 151 . 1 1 17 17 CYS HA H 1 4.841 0.002 . 1 . . . A 17 CYS HA . 18300 1 152 . 1 1 17 17 CYS HB2 H 1 2.294 0.002 . 1 . . . A 17 CYS HB2 . 18300 1 153 . 1 1 17 17 CYS HB3 H 1 2.294 0.002 . 1 . . . A 17 CYS HB3 . 18300 1 154 . 1 1 17 17 CYS CA C 13 55.895 0.000 . 1 . . . A 17 CYS CA . 18300 1 155 . 1 1 17 17 CYS CB C 13 40.665 0.000 . 1 . . . A 17 CYS CB . 18300 1 156 . 1 1 18 18 CYS H H 1 9.645 0.002 . 1 . . . A 18 CYS H . 18300 1 157 . 1 1 18 18 CYS HA H 1 4.516 0.001 . 1 . . . A 18 CYS HA . 18300 1 158 . 1 1 18 18 CYS HB2 H 1 3.027 0.003 . 1 . . . A 18 CYS HB2 . 18300 1 159 . 1 1 18 18 CYS HB3 H 1 2.18 0.003 . 1 . . . A 18 CYS HB3 . 18300 1 160 . 1 1 18 18 CYS CA C 13 53.001 0.000 . 1 . . . A 18 CYS CA . 18300 1 161 . 1 1 18 18 CYS CB C 13 38.709 0.000 . 1 . . . A 18 CYS CB . 18300 1 162 . 1 1 19 19 PRO HA H 1 4.466 0.001 . 1 . . . A 19 PRO HA . 18300 1 163 . 1 1 19 19 PRO HB2 H 1 2.29 0.001 . 1 . . . A 19 PRO HB2 . 18300 1 164 . 1 1 19 19 PRO HB3 H 1 2.29 0.001 . 1 . . . A 19 PRO HB3 . 18300 1 165 . 1 1 19 19 PRO HG2 H 1 1.989 0.004 . 1 . . . A 19 PRO HG2 . 18300 1 166 . 1 1 19 19 PRO HG3 H 1 1.989 0.004 . 1 . . . A 19 PRO HG3 . 18300 1 167 . 1 1 19 19 PRO HD2 H 1 3.734 0.001 . 1 . . . A 19 PRO HD2 . 18300 1 168 . 1 1 19 19 PRO HD3 H 1 3.85 0.002 . 1 . . . A 19 PRO HD3 . 18300 1 169 . 1 1 19 19 PRO CA C 13 63.016 0.000 . 1 . . . A 19 PRO CA . 18300 1 170 . 1 1 19 19 PRO CB C 13 32.092 0.000 . 1 . . . A 19 PRO CB . 18300 1 171 . 1 1 19 19 PRO CG C 13 32.082 0.000 . 1 . . . A 19 PRO CG . 18300 1 172 . 1 1 19 19 PRO CD C 13 50.502 0.000 . 1 . . . A 19 PRO CD . 18300 1 173 . 1 1 20 20 GLY H H 1 8.51 0.001 . 1 . . . A 20 GLY H . 18300 1 174 . 1 1 20 20 GLY HA2 H 1 3.735 0.002 . 1 . . . A 20 GLY HA2 . 18300 1 175 . 1 1 20 20 GLY HA3 H 1 3.977 0.001 . 1 . . . A 20 GLY HA3 . 18300 1 176 . 1 1 20 20 GLY CA C 13 45.816 0.005 . 1 . . . A 20 GLY CA . 18300 1 177 . 1 1 21 21 LEU H H 1 7.616 0.001 . 1 . . . A 21 LEU H . 18300 1 178 . 1 1 21 21 LEU HA H 1 4.604 0.001 . 1 . . . A 21 LEU HA . 18300 1 179 . 1 1 21 21 LEU HB2 H 1 1.452 0.003 . 1 . . . A 21 LEU HB2 . 18300 1 180 . 1 1 21 21 LEU HB3 H 1 1.835 0.005 . 1 . . . A 21 LEU HB3 . 18300 1 181 . 1 1 21 21 LEU HG H 1 1.605 0.006 . 1 . . . A 21 LEU HG . 18300 1 182 . 1 1 21 21 LEU HD11 H 1 0.932 0.002 . 1 . . . A 21 LEU HD11 . 18300 1 183 . 1 1 21 21 LEU HD12 H 1 0.932 0.002 . 1 . . . A 21 LEU HD12 . 18300 1 184 . 1 1 21 21 LEU HD13 H 1 0.932 0.002 . 1 . . . A 21 LEU HD13 . 18300 1 185 . 1 1 21 21 LEU HD21 H 1 0.917 0.001 . 1 . . . A 21 LEU HD21 . 18300 1 186 . 1 1 21 21 LEU HD22 H 1 0.917 0.001 . 1 . . . A 21 LEU HD22 . 18300 1 187 . 1 1 21 21 LEU HD23 H 1 0.917 0.001 . 1 . . . A 21 LEU HD23 . 18300 1 188 . 1 1 21 21 LEU CA C 13 53.91 0.000 . 1 . . . A 21 LEU CA . 18300 1 189 . 1 1 21 21 LEU CB C 13 43.924 0.010 . 1 . . . A 21 LEU CB . 18300 1 190 . 1 1 21 21 LEU CG C 13 27.006 0.000 . 1 . . . A 21 LEU CG . 18300 1 191 . 1 1 21 21 LEU CD1 C 13 26.097 0.000 . 1 . . . A 21 LEU CD1 . 18300 1 192 . 1 1 21 21 LEU CD2 C 13 22.097 0.000 . 1 . . . A 21 LEU CD2 . 18300 1 193 . 1 1 22 22 GLY H H 1 8.351 0.001 . 1 . . . A 22 GLY H . 18300 1 194 . 1 1 22 22 GLY HA2 H 1 3.649 0.002 . 1 . . . A 22 GLY HA2 . 18300 1 195 . 1 1 22 22 GLY HA3 H 1 4.162 0.001 . 1 . . . A 22 GLY HA3 . 18300 1 196 . 1 1 22 22 GLY CA C 13 46.28 0.005 . 1 . . . A 22 GLY CA . 18300 1 197 . 1 1 23 23 LEU H H 1 7.695 0.001 . 1 . . . A 23 LEU H . 18300 1 198 . 1 1 23 23 LEU HA H 1 4.927 0.002 . 1 . . . A 23 LEU HA . 18300 1 199 . 1 1 23 23 LEU HB2 H 1 1.325 0.002 . 1 . . . A 23 LEU HB2 . 18300 1 200 . 1 1 23 23 LEU HB3 H 1 1.816 0.002 . 1 . . . A 23 LEU HB3 . 18300 1 201 . 1 1 23 23 LEU HG H 1 1.568 0.006 . 1 . . . A 23 LEU HG . 18300 1 202 . 1 1 23 23 LEU HD11 H 1 0.959 0.002 . 1 . . . A 23 LEU HD11 . 18300 1 203 . 1 1 23 23 LEU HD12 H 1 0.959 0.002 . 1 . . . A 23 LEU HD12 . 18300 1 204 . 1 1 23 23 LEU HD13 H 1 0.959 0.002 . 1 . . . A 23 LEU HD13 . 18300 1 205 . 1 1 23 23 LEU HD21 H 1 0.493 0.001 . 1 . . . A 23 LEU HD21 . 18300 1 206 . 1 1 23 23 LEU HD22 H 1 0.493 0.001 . 1 . . . A 23 LEU HD22 . 18300 1 207 . 1 1 23 23 LEU HD23 H 1 0.493 0.001 . 1 . . . A 23 LEU HD23 . 18300 1 208 . 1 1 23 23 LEU CA C 13 50.764 0.000 . 1 . . . A 23 LEU CA . 18300 1 209 . 1 1 23 23 LEU CB C 13 44.26 0.000 . 1 . . . A 23 LEU CB . 18300 1 210 . 1 1 23 23 LEU CG C 13 26.25 0.000 . 1 . . . A 23 LEU CG . 18300 1 211 . 1 1 23 23 LEU CD1 C 13 26.364 0.000 . 1 . . . A 23 LEU CD1 . 18300 1 212 . 1 1 23 23 LEU CD2 C 13 22.857 0.000 . 1 . . . A 23 LEU CD2 . 18300 1 213 . 1 1 24 24 THR H H 1 9.043 0.001 . 1 . . . A 24 THR H . 18300 1 214 . 1 1 24 24 THR HA H 1 4.37 0.001 . 1 . . . A 24 THR HA . 18300 1 215 . 1 1 24 24 THR HB H 1 3.842 0.000 . 1 . . . A 24 THR HB . 18300 1 216 . 1 1 24 24 THR HG21 H 1 1.135 0.001 . 1 . . . A 24 THR HG21 . 18300 1 217 . 1 1 24 24 THR HG22 H 1 1.135 0.001 . 1 . . . A 24 THR HG22 . 18300 1 218 . 1 1 24 24 THR HG23 H 1 1.135 0.001 . 1 . . . A 24 THR HG23 . 18300 1 219 . 1 1 24 24 THR CA C 13 60.616 0.000 . 1 . . . A 24 THR CA . 18300 1 220 . 1 1 24 24 THR CB C 13 70.621 0.000 . 1 . . . A 24 THR CB . 18300 1 221 . 1 1 24 24 THR CG2 C 13 20.625 0.000 . 1 . . . A 24 THR CG2 . 18300 1 222 . 1 1 25 25 CYS H H 1 8.099 0.001 . 1 . . . A 25 CYS H . 18300 1 223 . 1 1 25 25 CYS HA H 1 4.697 0.002 . 1 . . . A 25 CYS HA . 18300 1 224 . 1 1 25 25 CYS HB2 H 1 3.156 0.001 . 1 . . . A 25 CYS HB2 . 18300 1 225 . 1 1 25 25 CYS HB3 H 1 2.783 0.001 . 1 . . . A 25 CYS HB3 . 18300 1 226 . 1 1 25 25 CYS CA C 13 54.828 0.000 . 1 . . . A 25 CYS CA . 18300 1 227 . 1 1 25 25 CYS CB C 13 40.389 0.000 . 1 . . . A 25 CYS CB . 18300 1 228 . 1 1 26 26 ILE H H 1 8.555 0.002 . 1 . . . A 26 ILE H . 18300 1 229 . 1 1 26 26 ILE HA H 1 4.628 0.002 . 1 . . . A 26 ILE HA . 18300 1 230 . 1 1 26 26 ILE HB H 1 2.085 0.002 . 1 . . . A 26 ILE HB . 18300 1 231 . 1 1 26 26 ILE HG12 H 1 1.181 0.002 . 1 . . . A 26 ILE HG12 . 18300 1 232 . 1 1 26 26 ILE HG13 H 1 1.637 0.002 . 1 . . . A 26 ILE HG13 . 18300 1 233 . 1 1 26 26 ILE HG21 H 1 0.847 0.001 . 1 . . . A 26 ILE HG21 . 18300 1 234 . 1 1 26 26 ILE HG22 H 1 0.847 0.001 . 1 . . . A 26 ILE HG22 . 18300 1 235 . 1 1 26 26 ILE HG23 H 1 0.847 0.001 . 1 . . . A 26 ILE HG23 . 18300 1 236 . 1 1 26 26 ILE HD11 H 1 0.717 0.001 . 1 . . . A 26 ILE HD11 . 18300 1 237 . 1 1 26 26 ILE HD12 H 1 0.717 0.001 . 1 . . . A 26 ILE HD12 . 18300 1 238 . 1 1 26 26 ILE HD13 H 1 0.717 0.001 . 1 . . . A 26 ILE HD13 . 18300 1 239 . 1 1 26 26 ILE CA C 13 56.991 0.000 . 1 . . . A 26 ILE CA . 18300 1 240 . 1 1 26 26 ILE CB C 13 41.001 0.000 . 1 . . . A 26 ILE CB . 18300 1 241 . 1 1 26 26 ILE CG1 C 13 26.665 0.000 . 1 . . . A 26 ILE CG1 . 18300 1 242 . 1 1 26 26 ILE CG2 C 13 15.993 0.000 . 1 . . . A 26 ILE CG2 . 18300 1 243 . 1 1 26 26 ILE CD1 C 13 11.909 0.000 . 1 . . . A 26 ILE CD1 . 18300 1 244 . 1 1 27 27 PRO HA H 1 4.543 0.001 . 1 . . . A 27 PRO HA . 18300 1 245 . 1 1 27 27 PRO HB2 H 1 2.394 0.000 . 1 . . . A 27 PRO HB2 . 18300 1 246 . 1 1 27 27 PRO HB3 H 1 2.139 0.002 . 1 . . . A 27 PRO HB3 . 18300 1 247 . 1 1 27 27 PRO HG2 H 1 1.95 0.002 . 1 . . . A 27 PRO HG2 . 18300 1 248 . 1 1 27 27 PRO HG3 H 1 2.393 0.001 . 1 . . . A 27 PRO HG3 . 18300 1 249 . 1 1 27 27 PRO HD2 H 1 3.695 0.002 . 1 . . . A 27 PRO HD2 . 18300 1 250 . 1 1 27 27 PRO HD3 H 1 4.142 0.002 . 1 . . . A 27 PRO HD3 . 18300 1 251 . 1 1 27 27 PRO CA C 13 64.33 0.000 . 1 . . . A 27 PRO CA . 18300 1 252 . 1 1 27 27 PRO CB C 13 33.85 0.000 . 1 . . . A 27 PRO CB . 18300 1 253 . 1 1 27 27 PRO CG C 13 25.257 0.000 . 1 . . . A 27 PRO CG . 18300 1 254 . 1 1 27 27 PRO CD C 13 49.86 0.010 . 1 . . . A 27 PRO CD . 18300 1 255 . 1 1 28 28 GLY H H 1 7.88 0.001 . 1 . . . A 28 GLY H . 18300 1 256 . 1 1 28 28 GLY HA2 H 1 3.061 0.001 . 1 . . . A 28 GLY HA2 . 18300 1 257 . 1 1 28 28 GLY HA3 H 1 3.632 0.001 . 1 . . . A 28 GLY HA3 . 18300 1 258 . 1 1 28 28 GLY CA C 13 47.075 0.000 . 1 . . . A 28 GLY CA . 18300 1 259 . 1 1 29 29 ASN H H 1 7.996 0.001 . 1 . . . A 29 ASN H . 18300 1 260 . 1 1 29 29 ASN HA H 1 5.021 0.001 . 1 . . . A 29 ASN HA . 18300 1 261 . 1 1 29 29 ASN HB2 H 1 2.246 0.001 . 1 . . . A 29 ASN HB2 . 18300 1 262 . 1 1 29 29 ASN HB3 H 1 3.012 0.002 . 1 . . . A 29 ASN HB3 . 18300 1 263 . 1 1 29 29 ASN HD21 H 1 6.998 0.001 . 1 . . . A 29 ASN HD21 . 18300 1 264 . 1 1 29 29 ASN HD22 H 1 7.662 0.001 . 1 . . . A 29 ASN HD22 . 18300 1 265 . 1 1 29 29 ASN CA C 13 50.907 0.000 . 1 . . . A 29 ASN CA . 18300 1 266 . 1 1 29 29 ASN CB C 13 38.69 0.000 . 1 . . . A 29 ASN CB . 18300 1 267 . 1 1 30 30 PRO HA H 1 4.354 0.001 . 1 . . . A 30 PRO HA . 18300 1 268 . 1 1 30 30 PRO HB2 H 1 2.125 0.001 . 1 . . . A 30 PRO HB2 . 18300 1 269 . 1 1 30 30 PRO HB3 H 1 2.046 0.004 . 1 . . . A 30 PRO HB3 . 18300 1 270 . 1 1 30 30 PRO HG2 H 1 1.754 0.002 . 1 . . . A 30 PRO HG2 . 18300 1 271 . 1 1 30 30 PRO HG3 H 1 2.016 0.001 . 1 . . . A 30 PRO HG3 . 18300 1 272 . 1 1 30 30 PRO HD2 H 1 3.563 0.002 . 1 . . . A 30 PRO HD2 . 18300 1 273 . 1 1 30 30 PRO HD3 H 1 3.563 0.002 . 1 . . . A 30 PRO HD3 . 18300 1 274 . 1 1 30 30 PRO CA C 13 63.52 0.000 . 1 . . . A 30 PRO CA . 18300 1 275 . 1 1 30 30 PRO CB C 13 34.734 0.005 . 1 . . . A 30 PRO CB . 18300 1 276 . 1 1 30 30 PRO CG C 13 23.584 0.019 . 1 . . . A 30 PRO CG . 18300 1 277 . 1 1 30 30 PRO CD C 13 50.038 0.000 . 1 . . . A 30 PRO CD . 18300 1 278 . 1 1 31 31 ASP H H 1 8.148 0.002 . 1 . . . A 31 ASP H . 18300 1 279 . 1 1 31 31 ASP HA H 1 5.861 0.002 . 1 . . . A 31 ASP HA . 18300 1 280 . 1 1 31 31 ASP HB2 H 1 2.998 0.001 . 1 . . . A 31 ASP HB2 . 18300 1 281 . 1 1 31 31 ASP HB3 H 1 3.069 0.006 . 1 . . . A 31 ASP HB3 . 18300 1 282 . 1 1 31 31 ASP CA C 13 52.483 0.000 . 1 . . . A 31 ASP CA . 18300 1 283 . 1 1 31 31 ASP CB C 13 40.028 0.005 . 1 . . . A 31 ASP CB . 18300 1 284 . 1 1 32 32 GLY H H 1 8.459 0.001 . 1 . . . A 32 GLY H . 18300 1 285 . 1 1 32 32 GLY HA2 H 1 3.767 0.001 . 1 . . . A 32 GLY HA2 . 18300 1 286 . 1 1 32 32 GLY HA3 H 1 4.147 0.001 . 1 . . . A 32 GLY HA3 . 18300 1 287 . 1 1 32 32 GLY CA C 13 47.046 0.009 . 1 . . . A 32 GLY CA . 18300 1 288 . 1 1 33 33 THR H H 1 8.667 0.001 . 1 . . . A 33 THR H . 18300 1 289 . 1 1 33 33 THR HA H 1 4.835 0.004 . 1 . . . A 33 THR HA . 18300 1 290 . 1 1 33 33 THR HB H 1 3.703 0.002 . 1 . . . A 33 THR HB . 18300 1 291 . 1 1 33 33 THR HG21 H 1 0.792 0.001 . 1 . . . A 33 THR HG21 . 18300 1 292 . 1 1 33 33 THR HG22 H 1 0.792 0.001 . 1 . . . A 33 THR HG22 . 18300 1 293 . 1 1 33 33 THR HG23 H 1 0.792 0.001 . 1 . . . A 33 THR HG23 . 18300 1 294 . 1 1 33 33 THR CA C 13 61.752 0.000 . 1 . . . A 33 THR CA . 18300 1 295 . 1 1 33 33 THR CB C 13 71.796 0.000 . 1 . . . A 33 THR CB . 18300 1 296 . 1 1 33 33 THR CG2 C 13 21.114 0.000 . 1 . . . A 33 THR CG2 . 18300 1 297 . 1 1 34 34 CYS H H 1 8.253 0.001 . 1 . . . A 34 CYS H . 18300 1 298 . 1 1 34 34 CYS HA H 1 5.129 0.002 . 1 . . . A 34 CYS HA . 18300 1 299 . 1 1 34 34 CYS HB2 H 1 3.316 0.002 . 1 . . . A 34 CYS HB2 . 18300 1 300 . 1 1 34 34 CYS HB3 H 1 2.597 0.003 . 1 . . . A 34 CYS HB3 . 18300 1 301 . 1 1 34 34 CYS CA C 13 56.349 0.000 . 1 . . . A 34 CYS CA . 18300 1 302 . 1 1 34 34 CYS CB C 13 42.033 0.035 . 1 . . . A 34 CYS CB . 18300 1 303 . 1 1 35 35 TYR H H 1 9.299 0.001 . 1 . . . A 35 TYR H . 18300 1 304 . 1 1 35 35 TYR HA H 1 4.856 0.000 . 1 . . . A 35 TYR HA . 18300 1 305 . 1 1 35 35 TYR HB2 H 1 2.603 0.001 . 1 . . . A 35 TYR HB2 . 18300 1 306 . 1 1 35 35 TYR HB3 H 1 3.075 0.001 . 1 . . . A 35 TYR HB3 . 18300 1 307 . 1 1 35 35 TYR HD1 H 1 7.189 0.001 . 3 . . . A 35 TYR HD1 . 18300 1 308 . 1 1 35 35 TYR HD2 H 1 7.189 0.001 . 3 . . . A 35 TYR HD2 . 18300 1 309 . 1 1 35 35 TYR HE1 H 1 6.696 0.002 . 3 . . . A 35 TYR HE1 . 18300 1 310 . 1 1 35 35 TYR HE2 H 1 6.696 0.002 . 3 . . . A 35 TYR HE2 . 18300 1 311 . 1 1 35 35 TYR CA C 13 56.725 0.000 . 1 . . . A 35 TYR CA . 18300 1 312 . 1 1 35 35 TYR CB C 13 42.482 0.000 . 1 . . . A 35 TYR CB . 18300 1 313 . 1 1 35 35 TYR CD1 C 13 133.032 0.000 . 3 . . . A 35 TYR CD1 . 18300 1 314 . 1 1 35 35 TYR CD2 C 13 133.032 0.000 . 3 . . . A 35 TYR CD2 . 18300 1 315 . 1 1 35 35 TYR CE1 C 13 117.229 0.000 . 3 . . . A 35 TYR CE1 . 18300 1 316 . 1 1 35 35 TYR CE2 C 13 117.229 0.000 . 3 . . . A 35 TYR CE2 . 18300 1 317 . 1 1 36 36 TYR H H 1 8.548 0.001 . 1 . . . A 36 TYR H . 18300 1 318 . 1 1 36 36 TYR HA H 1 4.827 0.004 . 1 . . . A 36 TYR HA . 18300 1 319 . 1 1 36 36 TYR HB2 H 1 2.743 0.003 . 1 . . . A 36 TYR HB2 . 18300 1 320 . 1 1 36 36 TYR HB3 H 1 3.032 0.001 . 1 . . . A 36 TYR HB3 . 18300 1 321 . 1 1 36 36 TYR HD1 H 1 7.147 0.001 . 3 . . . A 36 TYR HD1 . 18300 1 322 . 1 1 36 36 TYR HD2 H 1 7.147 0.001 . 3 . . . A 36 TYR HD2 . 18300 1 323 . 1 1 36 36 TYR HE1 H 1 6.772 0.001 . 3 . . . A 36 TYR HE1 . 18300 1 324 . 1 1 36 36 TYR HE2 H 1 6.772 0.001 . 3 . . . A 36 TYR HE2 . 18300 1 325 . 1 1 36 36 TYR CA C 13 58.241 0.000 . 1 . . . A 36 TYR CA . 18300 1 326 . 1 1 36 36 TYR CB C 13 39.095 0.000 . 1 . . . A 36 TYR CB . 18300 1 327 . 1 1 36 36 TYR CD1 C 13 133.012 0.000 . 3 . . . A 36 TYR CD1 . 18300 1 328 . 1 1 36 36 TYR CD2 C 13 133.012 0.000 . 3 . . . A 36 TYR CD2 . 18300 1 329 . 1 1 36 36 TYR CE1 C 13 117.762 0.000 . 3 . . . A 36 TYR CE1 . 18300 1 330 . 1 1 36 36 TYR CE2 C 13 117.762 0.000 . 3 . . . A 36 TYR CE2 . 18300 1 331 . 1 1 37 37 LEU H H 1 8.345 0.001 . 1 . . . A 37 LEU H . 18300 1 332 . 1 1 37 37 LEU HA H 1 4.275 0.001 . 1 . . . A 37 LEU HA . 18300 1 333 . 1 1 37 37 LEU HB2 H 1 1.567 0.000 . 1 . . . A 37 LEU HB2 . 18300 1 334 . 1 1 37 37 LEU HB3 H 1 1.567 0.000 . 1 . . . A 37 LEU HB3 . 18300 1 335 . 1 1 37 37 LEU HG H 1 1.571 0.001 . 1 . . . A 37 LEU HG . 18300 1 336 . 1 1 37 37 LEU HD11 H 1 0.873 0.006 . 1 . . . A 37 LEU HD11 . 18300 1 337 . 1 1 37 37 LEU HD12 H 1 0.873 0.006 . 1 . . . A 37 LEU HD12 . 18300 1 338 . 1 1 37 37 LEU HD13 H 1 0.873 0.006 . 1 . . . A 37 LEU HD13 . 18300 1 339 . 1 1 37 37 LEU HD21 H 1 0.873 0.006 . 1 . . . A 37 LEU HD21 . 18300 1 340 . 1 1 37 37 LEU HD22 H 1 0.873 0.006 . 1 . . . A 37 LEU HD22 . 18300 1 341 . 1 1 37 37 LEU HD23 H 1 0.873 0.006 . 1 . . . A 37 LEU HD23 . 18300 1 342 . 1 1 37 37 LEU CA C 13 57.416 0.000 . 1 . . . A 37 LEU CA . 18300 1 343 . 1 1 37 37 LEU CB C 13 42.947 0.000 . 1 . . . A 37 LEU CB . 18300 1 344 . 1 1 37 37 LEU CG C 13 26.29 0.000 . 1 . . . A 37 LEU CG . 18300 1 345 . 1 1 37 37 LEU CD1 C 13 24.536 0.000 . 1 . . . A 37 LEU CD1 . 18300 1 346 . 1 1 37 37 LEU CD2 C 13 23.569 0.000 . 1 . . . A 37 LEU CD2 . 18300 1 stop_ save_