################################### # 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18783 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ABU8-2_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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 DQF-COSY' . . . 18783 1 2 '2D 1H-1H TOCSY' . . . 18783 1 3 '2D 1H-1H NOESY' . . . 18783 1 4 '2D 1H-13C HSQC' . . . 18783 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 58.397 0.000 . 1 . . . . 1 PCA CA . 18783 1 2 . 1 1 1 1 PCA CB C 13 28.108 0.005 . 1 . . . . 1 PCA CB . 18783 1 3 . 1 1 1 1 PCA CG C 13 31.820 0.000 . 1 . . . . 1 PCA CG . 18783 1 4 . 1 1 1 1 PCA H H 1 7.689 0.001 . 1 . . . . 1 PCA H . 18783 1 5 . 1 1 1 1 PCA HA H 1 4.022 0.003 . 1 . . . . 1 PCA HA . 18783 1 6 . 1 1 1 1 PCA HB2 H 1 2.258 0.003 . 2 . . . . 1 PCA HB2 . 18783 1 7 . 1 1 1 1 PCA HB3 H 1 1.942 0.004 . 2 . . . . 1 PCA HB3 . 18783 1 8 . 1 1 1 1 PCA HG2 H 1 2.189 0.000 . 2 . . . . 1 PCA HG2 . 18783 1 9 . 1 1 1 1 PCA HG3 H 1 2.033 0.006 . 2 . . . . 1 PCA HG3 . 18783 1 10 . 1 1 2 2 GLY H H 1 8.102 0.007 . 1 . . . . 2 GLY H . 18783 1 11 . 1 1 2 2 GLY HA2 H 1 3.820 0.003 . 2 . . . . 2 GLY HA2 . 18783 1 12 . 1 1 2 2 GLY HA3 H 1 3.619 0.003 . 2 . . . . 2 GLY HA3 . 18783 1 13 . 1 1 2 2 GLY CA C 13 44.824 0.000 . 1 . . . . 2 GLY CA . 18783 1 14 . 1 1 3 3 CYS H H 1 7.424 0.002 . 1 . . . . 3 CYS H . 18783 1 15 . 1 1 3 3 CYS HA H 1 4.524 0.001 . 1 . . . . 3 CYS HA . 18783 1 16 . 1 1 3 3 CYS HB2 H 1 2.858 0.003 . 1 . . . . 3 CYS HB2 . 18783 1 17 . 1 1 3 3 CYS HB3 H 1 2.858 0.003 . 1 . . . . 3 CYS HB3 . 18783 1 18 . 1 1 3 3 CYS CA C 13 53.061 0.000 . 1 . . . . 3 CYS CA . 18783 1 19 . 1 1 3 3 CYS CB C 13 43.713 0.000 . 1 . . . . 3 CYS CB . 18783 1 20 . 1 1 4 4 ALA H H 1 8.691 0.001 . 1 . . . . 4 ALA H . 18783 1 21 . 1 1 4 4 ALA HA H 1 4.245 0.003 . 1 . . . . 4 ALA HA . 18783 1 22 . 1 1 4 4 ALA HB1 H 1 1.154 0.003 . 1 . . . . 4 ALA HB1 . 18783 1 23 . 1 1 4 4 ALA HB2 H 1 1.154 0.003 . 1 . . . . 4 ALA HB2 . 18783 1 24 . 1 1 4 4 ALA HB3 H 1 1.154 0.003 . 1 . . . . 4 ALA HB3 . 18783 1 25 . 1 1 4 4 ALA CA C 13 50.669 0.000 . 1 . . . . 4 ALA CA . 18783 1 26 . 1 1 4 4 ALA CB C 13 21.598 0.000 . 1 . . . . 4 ALA CB . 18783 1 27 . 1 1 5 5 PHE HA H 1 4.551 0.003 . 1 . . . . 5 PHE HA . 18783 1 28 . 1 1 5 5 PHE HB2 H 1 3.336 0.002 . 2 . . . . 5 PHE HB2 . 18783 1 29 . 1 1 5 5 PHE HB3 H 1 2.620 0.002 . 2 . . . . 5 PHE HB3 . 18783 1 30 . 1 1 5 5 PHE HD1 H 1 7.096 0.000 . 3 . . . . 5 PHE HD1 . 18783 1 31 . 1 1 5 5 PHE HD2 H 1 7.096 0.000 . 3 . . . . 5 PHE HD2 . 18783 1 32 . 1 1 5 5 PHE HE1 H 1 7.110 0.000 . 3 . . . . 5 PHE HE1 . 18783 1 33 . 1 1 5 5 PHE HE2 H 1 7.110 0.000 . 3 . . . . 5 PHE HE2 . 18783 1 34 . 1 1 5 5 PHE HZ H 1 7.158 0.009 . 1 . . . . 5 PHE HZ . 18783 1 35 . 1 1 5 5 PHE CA C 13 53.409 0.000 . 1 . . . . 5 PHE CA . 18783 1 36 . 1 1 5 5 PHE CB C 13 39.896 0.000 . 1 . . . . 5 PHE CB . 18783 1 37 . 1 1 5 5 PHE CD1 C 13 130.498 0.000 . 3 . . . . 5 PHE CD1 . 18783 1 38 . 1 1 5 5 PHE CD2 C 13 130.498 0.000 . 3 . . . . 5 PHE CD2 . 18783 1 39 . 1 1 5 5 PHE CE1 C 13 128.428 0.000 . 3 . . . . 5 PHE CE1 . 18783 1 40 . 1 1 5 5 PHE CE2 C 13 128.428 0.000 . 3 . . . . 5 PHE CE2 . 18783 1 41 . 1 1 5 5 PHE CZ C 13 131.847 0.000 . 1 . . . . 5 PHE CZ . 18783 1 42 . 1 1 6 6 GLU H H 1 8.221 0.002 . 1 . . . . 6 GLU H . 18783 1 43 . 1 1 6 6 GLU HA H 1 3.340 0.003 . 1 . . . . 6 GLU HA . 18783 1 44 . 1 1 6 6 GLU HB2 H 1 1.833 0.004 . 2 . . . . 6 GLU HB2 . 18783 1 45 . 1 1 6 6 GLU HB3 H 1 1.722 0.006 . 2 . . . . 6 GLU HB3 . 18783 1 46 . 1 1 6 6 GLU HG2 H 1 2.123 0.004 . 1 . . . . 6 GLU HG2 . 18783 1 47 . 1 1 6 6 GLU HG3 H 1 2.123 0.004 . 1 . . . . 6 GLU HG3 . 18783 1 48 . 1 1 6 6 GLU CA C 13 57.472 0.000 . 1 . . . . 6 GLU CA . 18783 1 49 . 1 1 6 6 GLU CB C 13 29.012 0.000 . 1 . . . . 6 GLU CB . 18783 1 50 . 1 1 6 6 GLU CG C 13 32.698 0.000 . 1 . . . . 6 GLU CG . 18783 1 51 . 1 1 7 7 GLY H H 1 8.717 0.001 . 1 . . . . 7 GLY H . 18783 1 52 . 1 1 7 7 GLY HA2 H 1 3.843 0.002 . 2 . . . . 7 GLY HA2 . 18783 1 53 . 1 1 7 7 GLY HA3 H 1 3.034 0.004 . 2 . . . . 7 GLY HA3 . 18783 1 54 . 1 1 7 7 GLY CA C 13 45.431 0.004 . 1 . . . . 7 GLY CA . 18783 1 55 . 1 1 8 8 GLU H H 1 7.304 0.002 . 1 . . . . 8 GLU H . 18783 1 56 . 1 1 8 8 GLU HA H 1 4.316 0.005 . 1 . . . . 8 GLU HA . 18783 1 57 . 1 1 8 8 GLU HB2 H 1 2.065 0.009 . 1 . . . . 8 GLU HB2 . 18783 1 58 . 1 1 8 8 GLU HB3 H 1 2.065 0.009 . 1 . . . . 8 GLU HB3 . 18783 1 59 . 1 1 8 8 GLU HG2 H 1 2.209 0.005 . 1 . . . . 8 GLU HG2 . 18783 1 60 . 1 1 8 8 GLU HG3 H 1 2.209 0.005 . 1 . . . . 8 GLU HG3 . 18783 1 61 . 1 1 8 8 GLU CA C 13 54.126 0.000 . 1 . . . . 8 GLU CA . 18783 1 62 . 1 1 8 8 GLU CB C 13 32.851 0.000 . 1 . . . . 8 GLU CB . 18783 1 63 . 1 1 8 8 GLU CG C 13 34.755 0.000 . 1 . . . . 8 GLU CG . 18783 1 64 . 1 1 9 9 SER H H 1 8.066 0.003 . 1 . . . . 9 SER H . 18783 1 65 . 1 1 9 9 SER HA H 1 4.728 0.002 . 1 . . . . 9 SER HA . 18783 1 66 . 1 1 9 9 SER HB2 H 1 3.734 0.000 . 2 . . . . 9 SER HB2 . 18783 1 67 . 1 1 9 9 SER HB3 H 1 3.625 0.002 . 2 . . . . 9 SER HB3 . 18783 1 68 . 1 1 9 9 SER CA C 13 58.770 0.000 . 1 . . . . 9 SER CA . 18783 1 69 . 1 1 9 9 SER CB C 13 64.148 0.000 . 1 . . . . 9 SER CB . 18783 1 70 . 1 1 10 10 CYS H H 1 8.073 0.004 . 1 . . . . 10 CYS H . 18783 1 71 . 1 1 10 10 CYS HA H 1 5.048 0.003 . 1 . . . . 10 CYS HA . 18783 1 72 . 1 1 10 10 CYS HB2 H 1 3.013 0.005 . 2 . . . . 10 CYS HB2 . 18783 1 73 . 1 1 10 10 CYS HB3 H 1 2.832 0.006 . 2 . . . . 10 CYS HB3 . 18783 1 74 . 1 1 10 10 CYS CA C 13 52.824 0.000 . 1 . . . . 10 CYS CA . 18783 1 75 . 1 1 10 10 CYS CB C 13 49.151 0.000 . 1 . . . . 10 CYS CB . 18783 1 76 . 1 1 11 11 ASN H H 1 8.092 0.003 . 1 . . . . 11 ASN H . 18783 1 77 . 1 1 11 11 ASN HA H 1 5.064 0.004 . 1 . . . . 11 ASN HA . 18783 1 78 . 1 1 11 11 ASN HB2 H 1 2.711 0.004 . 2 . . . . 11 ASN HB2 . 18783 1 79 . 1 1 11 11 ASN HB3 H 1 2.089 0.005 . 2 . . . . 11 ASN HB3 . 18783 1 80 . 1 1 11 11 ASN HD21 H 1 6.870 0.000 . 2 . . . . 11 ASN HD21 . 18783 1 81 . 1 1 11 11 ASN HD22 H 1 6.551 0.000 . 2 . . . . 11 ASN HD22 . 18783 1 82 . 1 1 11 11 ASN CA C 13 52.811 0.000 . 1 . . . . 11 ASN CA . 18783 1 83 . 1 1 11 11 ASN CB C 13 42.653 0.000 . 1 . . . . 11 ASN CB . 18783 1 84 . 1 1 12 12 VAL H H 1 8.440 0.002 . 1 . . . . 12 VAL H . 18783 1 85 . 1 1 12 12 VAL HA H 1 3.547 0.003 . 1 . . . . 12 VAL HA . 18783 1 86 . 1 1 12 12 VAL HB H 1 2.156 0.003 . 1 . . . . 12 VAL HB . 18783 1 87 . 1 1 12 12 VAL HG11 H 1 0.958 0.003 . 2 . . . . 12 VAL HG11 . 18783 1 88 . 1 1 12 12 VAL HG12 H 1 0.958 0.003 . 2 . . . . 12 VAL HG12 . 18783 1 89 . 1 1 12 12 VAL HG13 H 1 0.958 0.003 . 2 . . . . 12 VAL HG13 . 18783 1 90 . 1 1 12 12 VAL HG21 H 1 0.922 0.004 . 2 . . . . 12 VAL HG21 . 18783 1 91 . 1 1 12 12 VAL HG22 H 1 0.922 0.004 . 2 . . . . 12 VAL HG22 . 18783 1 92 . 1 1 12 12 VAL HG23 H 1 0.922 0.004 . 2 . . . . 12 VAL HG23 . 18783 1 93 . 1 1 12 12 VAL CA C 13 65.361 0.000 . 1 . . . . 12 VAL CA . 18783 1 94 . 1 1 12 12 VAL CB C 13 31.332 0.000 . 1 . . . . 12 VAL CB . 18783 1 95 . 1 1 12 12 VAL CG1 C 13 22.484 0.000 . 2 . . . . 12 VAL CG1 . 18783 1 96 . 1 1 12 12 VAL CG2 C 13 19.447 0.000 . 2 . . . . 12 VAL CG2 . 18783 1 97 . 1 1 13 13 GLU H H 1 7.542 0.002 . 1 . . . . 13 GLU H . 18783 1 98 . 1 1 13 13 GLU HA H 1 4.191 0.003 . 1 . . . . 13 GLU HA . 18783 1 99 . 1 1 13 13 GLU HB2 H 1 1.581 0.003 . 1 . . . . 13 GLU HB2 . 18783 1 100 . 1 1 13 13 GLU HB3 H 1 1.581 0.003 . 1 . . . . 13 GLU HB3 . 18783 1 101 . 1 1 13 13 GLU HG2 H 1 1.905 0.002 . 2 . . . . 13 GLU HG2 . 18783 1 102 . 1 1 13 13 GLU HG3 H 1 1.793 0.005 . 2 . . . . 13 GLU HG3 . 18783 1 103 . 1 1 13 13 GLU CA C 13 56.098 0.000 . 1 . . . . 13 GLU CA . 18783 1 104 . 1 1 13 13 GLU CB C 13 29.580 0.000 . 1 . . . . 13 GLU CB . 18783 1 105 . 1 1 13 13 GLU CG C 13 32.575 0.000 . 1 . . . . 13 GLU CG . 18783 1 106 . 1 1 14 14 PHE H H 1 7.461 0.004 . 1 . . . . 14 PHE H . 18783 1 107 . 1 1 14 14 PHE HA H 1 4.486 0.004 . 1 . . . . 14 PHE HA . 18783 1 108 . 1 1 14 14 PHE HB2 H 1 2.862 0.002 . 2 . . . . 14 PHE HB2 . 18783 1 109 . 1 1 14 14 PHE HB3 H 1 2.525 0.004 . 2 . . . . 14 PHE HB3 . 18783 1 110 . 1 1 14 14 PHE HD1 H 1 7.153 0.000 . 3 . . . . 14 PHE HD1 . 18783 1 111 . 1 1 14 14 PHE HD2 H 1 7.153 0.000 . 3 . . . . 14 PHE HD2 . 18783 1 112 . 1 1 14 14 PHE HE1 H 1 7.110 0.000 . 3 . . . . 14 PHE HE1 . 18783 1 113 . 1 1 14 14 PHE HE2 H 1 7.110 0.000 . 3 . . . . 14 PHE HE2 . 18783 1 114 . 1 1 14 14 PHE HZ H 1 7.054 0.003 . 1 . . . . 14 PHE HZ . 18783 1 115 . 1 1 14 14 PHE CA C 13 57.897 0.000 . 1 . . . . 14 PHE CA . 18783 1 116 . 1 1 14 14 PHE CB C 13 41.999 0.000 . 1 . . . . 14 PHE CB . 18783 1 117 . 1 1 14 14 PHE CD1 C 13 130.710 0.000 . 3 . . . . 14 PHE CD1 . 18783 1 118 . 1 1 14 14 PHE CD2 C 13 130.710 0.000 . 3 . . . . 14 PHE CD2 . 18783 1 119 . 1 1 14 14 PHE CE1 C 13 129.174 0.000 . 3 . . . . 14 PHE CE1 . 18783 1 120 . 1 1 14 14 PHE CE2 C 13 129.174 0.000 . 3 . . . . 14 PHE CE2 . 18783 1 121 . 1 1 14 14 PHE CZ C 13 131.719 0.000 . 1 . . . . 14 PHE CZ . 18783 1 122 . 1 1 15 15 TYR H H 1 8.283 0.002 . 1 . . . . 15 TYR H . 18783 1 123 . 1 1 15 15 TYR HA H 1 4.519 0.002 . 1 . . . . 15 TYR HA . 18783 1 124 . 1 1 15 15 TYR HB2 H 1 3.038 0.002 . 2 . . . . 15 TYR HB2 . 18783 1 125 . 1 1 15 15 TYR HB3 H 1 2.343 0.002 . 2 . . . . 15 TYR HB3 . 18783 1 126 . 1 1 15 15 TYR HD1 H 1 6.864 0.002 . 3 . . . . 15 TYR HD1 . 18783 1 127 . 1 1 15 15 TYR HD2 H 1 6.864 0.002 . 3 . . . . 15 TYR HD2 . 18783 1 128 . 1 1 15 15 TYR HE1 H 1 6.405 0.001 . 3 . . . . 15 TYR HE1 . 18783 1 129 . 1 1 15 15 TYR HE2 H 1 6.405 0.001 . 3 . . . . 15 TYR HE2 . 18783 1 130 . 1 1 15 15 TYR CA C 13 56.149 0.000 . 1 . . . . 15 TYR CA . 18783 1 131 . 1 1 15 15 TYR CB C 13 39.039 0.000 . 1 . . . . 15 TYR CB . 18783 1 132 . 1 1 15 15 TYR CD1 C 13 132.568 0.000 . 3 . . . . 15 TYR CD1 . 18783 1 133 . 1 1 15 15 TYR CD2 C 13 132.568 0.000 . 3 . . . . 15 TYR CD2 . 18783 1 134 . 1 1 15 15 TYR CE1 C 13 117.672 0.000 . 3 . . . . 15 TYR CE1 . 18783 1 135 . 1 1 15 15 TYR CE2 C 13 117.672 0.000 . 3 . . . . 15 TYR CE2 . 18783 1 136 . 1 1 16 16 PRO HA H 1 4.159 0.002 . 1 . . . . 16 PRO HA . 18783 1 137 . 1 1 16 16 PRO HB2 H 1 2.135 0.012 . 1 . . . . 16 PRO HB2 . 18783 1 138 . 1 1 16 16 PRO HB3 H 1 2.135 0.012 . 1 . . . . 16 PRO HB3 . 18783 1 139 . 1 1 16 16 PRO HG2 H 1 1.731 0.003 . 1 . . . . 16 PRO HG2 . 18783 1 140 . 1 1 16 16 PRO HG3 H 1 1.731 0.003 . 1 . . . . 16 PRO HG3 . 18783 1 141 . 1 1 16 16 PRO HD2 H 1 3.407 0.003 . 2 . . . . 16 PRO HD2 . 18783 1 142 . 1 1 16 16 PRO HD3 H 1 3.086 0.002 . 2 . . . . 16 PRO HD3 . 18783 1 143 . 1 1 16 16 PRO CA C 13 62.079 0.000 . 1 . . . . 16 PRO CA . 18783 1 144 . 1 1 16 16 PRO CB C 13 31.985 0.000 . 1 . . . . 16 PRO CB . 18783 1 145 . 1 1 16 16 PRO CG C 13 26.518 0.000 . 1 . . . . 16 PRO CG . 18783 1 146 . 1 1 16 16 PRO CD C 13 48.972 0.000 . 1 . . . . 16 PRO CD . 18783 1 147 . 1 1 17 17 CYS H H 1 8.030 0.002 . 1 . . . . 17 CYS H . 18783 1 148 . 1 1 17 17 CYS HA H 1 4.533 0.003 . 1 . . . . 17 CYS HA . 18783 1 149 . 1 1 17 17 CYS HB2 H 1 2.643 0.002 . 2 . . . . 17 CYS HB2 . 18783 1 150 . 1 1 17 17 CYS HB3 H 1 2.177 0.004 . 2 . . . . 17 CYS HB3 . 18783 1 151 . 1 1 17 17 CYS CA C 13 55.788 0.000 . 1 . . . . 17 CYS CA . 18783 1 152 . 1 1 17 17 CYS CB C 13 40.604 0.004 . 1 . . . . 17 CYS CB . 18783 1 153 . 1 1 18 18 CYS H H 1 8.804 0.002 . 1 . . . . 18 CYS H . 18783 1 154 . 1 1 18 18 CYS HA H 1 4.634 0.003 . 1 . . . . 18 CYS HA . 18783 1 155 . 1 1 18 18 CYS HB2 H 1 3.316 0.005 . 2 . . . . 18 CYS HB2 . 18783 1 156 . 1 1 18 18 CYS HB3 H 1 2.513 0.002 . 2 . . . . 18 CYS HB3 . 18783 1 157 . 1 1 18 18 CYS CA C 13 52.026 0.000 . 1 . . . . 18 CYS CA . 18783 1 158 . 1 1 18 18 CYS CB C 13 39.573 0.000 . 1 . . . . 18 CYS CB . 18783 1 159 . 1 1 19 19 PRO HA H 1 4.506 0.004 . 1 . . . . 19 PRO HA . 18783 1 160 . 1 1 19 19 PRO HB2 H 1 2.019 0.003 . 2 . . . . 19 PRO HB2 . 18783 1 161 . 1 1 19 19 PRO HB3 H 1 1.856 0.004 . 2 . . . . 19 PRO HB3 . 18783 1 162 . 1 1 19 19 PRO HG2 H 1 1.996 0.006 . 1 . . . . 19 PRO HG2 . 18783 1 163 . 1 1 19 19 PRO HG3 H 1 1.996 0.006 . 1 . . . . 19 PRO HG3 . 18783 1 164 . 1 1 19 19 PRO HD2 H 1 3.910 0.003 . 1 . . . . 19 PRO HD2 . 18783 1 165 . 1 1 19 19 PRO HD3 H 1 3.910 0.003 . 1 . . . . 19 PRO HD3 . 18783 1 166 . 1 1 19 19 PRO CA C 13 64.318 0.000 . 1 . . . . 19 PRO CA . 18783 1 167 . 1 1 19 19 PRO CB C 13 31.693 0.000 . 1 . . . . 19 PRO CB . 18783 1 168 . 1 1 19 19 PRO CG C 13 27.170 0.000 . 1 . . . . 19 PRO CG . 18783 1 169 . 1 1 19 19 PRO CD C 13 50.499 0.000 . 1 . . . . 19 PRO CD . 18783 1 170 . 1 1 20 20 GLY H H 1 8.797 0.002 . 1 . . . . 20 GLY H . 18783 1 171 . 1 1 20 20 GLY HA2 H 1 3.753 0.002 . 2 . . . . 20 GLY HA2 . 18783 1 172 . 1 1 20 20 GLY HA3 H 1 3.537 0.006 . 2 . . . . 20 GLY HA3 . 18783 1 173 . 1 1 20 20 GLY CA C 13 45.927 0.000 . 1 . . . . 20 GLY CA . 18783 1 174 . 1 1 21 21 LEU H H 1 6.553 0.002 . 1 . . . . 21 LEU H . 18783 1 175 . 1 1 21 21 LEU HA H 1 4.289 0.002 . 1 . . . . 21 LEU HA . 18783 1 176 . 1 1 21 21 LEU HB2 H 1 1.732 0.002 . 2 . . . . 21 LEU HB2 . 18783 1 177 . 1 1 21 21 LEU HB3 H 1 1.509 0.004 . 2 . . . . 21 LEU HB3 . 18783 1 178 . 1 1 21 21 LEU HG H 1 1.380 0.004 . 1 . . . . 21 LEU HG . 18783 1 179 . 1 1 21 21 LEU HD11 H 1 0.748 0.004 . 1 . . . . 21 LEU HD11 . 18783 1 180 . 1 1 21 21 LEU HD12 H 1 0.748 0.004 . 1 . . . . 21 LEU HD12 . 18783 1 181 . 1 1 21 21 LEU HD13 H 1 0.748 0.004 . 1 . . . . 21 LEU HD13 . 18783 1 182 . 1 1 21 21 LEU HD21 H 1 0.748 0.004 . 1 . . . . 21 LEU HD21 . 18783 1 183 . 1 1 21 21 LEU HD22 H 1 0.748 0.004 . 1 . . . . 21 LEU HD22 . 18783 1 184 . 1 1 21 21 LEU HD23 H 1 0.748 0.004 . 1 . . . . 21 LEU HD23 . 18783 1 185 . 1 1 21 21 LEU CA C 13 53.036 0.000 . 1 . . . . 21 LEU CA . 18783 1 186 . 1 1 21 21 LEU CB C 13 41.762 0.000 . 1 . . . . 21 LEU CB . 18783 1 187 . 1 1 21 21 LEU CG C 13 26.968 0.000 . 1 . . . . 21 LEU CG . 18783 1 188 . 1 1 21 21 LEU CD1 C 13 25.979 0.000 . 2 . . . . 21 LEU CD1 . 18783 1 189 . 1 1 21 21 LEU CD2 C 13 20.253 0.000 . 2 . . . . 21 LEU CD2 . 18783 1 190 . 1 1 22 22 GLY H H 1 7.843 0.001 . 1 . . . . 22 GLY H . 18783 1 191 . 1 1 22 22 GLY HA2 H 1 3.918 0.003 . 2 . . . . 22 GLY HA2 . 18783 1 192 . 1 1 22 22 GLY HA3 H 1 3.354 0.002 . 2 . . . . 22 GLY HA3 . 18783 1 193 . 1 1 22 22 GLY CA C 13 45.766 0.000 . 1 . . . . 22 GLY CA . 18783 1 194 . 1 1 23 23 LEU H H 1 6.269 0.002 . 1 . . . . 23 LEU H . 18783 1 195 . 1 1 23 23 LEU HA H 1 5.104 0.002 . 1 . . . . 23 LEU HA . 18783 1 196 . 1 1 23 23 LEU HB2 H 1 1.655 0.002 . 2 . . . . 23 LEU HB2 . 18783 1 197 . 1 1 23 23 LEU HB3 H 1 0.885 0.005 . 2 . . . . 23 LEU HB3 . 18783 1 198 . 1 1 23 23 LEU HG H 1 1.387 0.002 . 1 . . . . 23 LEU HG . 18783 1 199 . 1 1 23 23 LEU HD11 H 1 0.951 0.003 . 2 . . . . 23 LEU HD11 . 18783 1 200 . 1 1 23 23 LEU HD12 H 1 0.951 0.003 . 2 . . . . 23 LEU HD12 . 18783 1 201 . 1 1 23 23 LEU HD13 H 1 0.951 0.003 . 2 . . . . 23 LEU HD13 . 18783 1 202 . 1 1 23 23 LEU HD21 H 1 0.452 0.003 . 2 . . . . 23 LEU HD21 . 18783 1 203 . 1 1 23 23 LEU HD22 H 1 0.452 0.003 . 2 . . . . 23 LEU HD22 . 18783 1 204 . 1 1 23 23 LEU HD23 H 1 0.452 0.003 . 2 . . . . 23 LEU HD23 . 18783 1 205 . 1 1 23 23 LEU CA C 13 52.230 0.000 . 1 . . . . 23 LEU CA . 18783 1 206 . 1 1 23 23 LEU CB C 13 45.956 0.005 . 1 . . . . 23 LEU CB . 18783 1 207 . 1 1 23 23 LEU CG C 13 25.797 0.000 . 1 . . . . 23 LEU CG . 18783 1 208 . 1 1 23 23 LEU CD1 C 13 27.265 0.000 . 2 . . . . 23 LEU CD1 . 18783 1 209 . 1 1 23 23 LEU CD2 C 13 22.663 0.000 . 2 . . . . 23 LEU CD2 . 18783 1 210 . 1 1 24 24 THR H H 1 8.542 0.003 . 1 . . . . 24 THR H . 18783 1 211 . 1 1 24 24 THR HA H 1 4.337 0.003 . 1 . . . . 24 THR HA . 18783 1 212 . 1 1 24 24 THR HB H 1 3.628 0.002 . 1 . . . . 24 THR HB . 18783 1 213 . 1 1 24 24 THR HG21 H 1 0.898 0.003 . 1 . . . . 24 THR HG21 . 18783 1 214 . 1 1 24 24 THR HG22 H 1 0.898 0.003 . 1 . . . . 24 THR HG22 . 18783 1 215 . 1 1 24 24 THR HG23 H 1 0.898 0.003 . 1 . . . . 24 THR HG23 . 18783 1 216 . 1 1 24 24 THR CA C 13 59.771 0.000 . 1 . . . . 24 THR CA . 18783 1 217 . 1 1 24 24 THR CB C 13 70.307 0.000 . 1 . . . . 24 THR CB . 18783 1 218 . 1 1 24 24 THR CG2 C 13 20.169 0.000 . 1 . . . . 24 THR CG2 . 18783 1 219 . 1 1 25 25 CYS H H 1 7.102 0.001 . 1 . . . . 25 CYS H . 18783 1 220 . 1 1 25 25 CYS HA H 1 4.423 0.002 . 1 . . . . 25 CYS HA . 18783 1 221 . 1 1 25 25 CYS HB2 H 1 3.135 0.002 . 2 . . . . 25 CYS HB2 . 18783 1 222 . 1 1 25 25 CYS HB3 H 1 2.377 0.002 . 2 . . . . 25 CYS HB3 . 18783 1 223 . 1 1 25 25 CYS CA C 13 54.919 0.000 . 1 . . . . 25 CYS CA . 18783 1 224 . 1 1 25 25 CYS CB C 13 39.336 0.000 . 1 . . . . 25 CYS CB . 18783 1 225 . 1 1 26 26 ILE H H 1 8.296 0.003 . 1 . . . . 26 ILE H . 18783 1 226 . 1 1 26 26 ILE HA H 1 4.417 0.002 . 1 . . . . 26 ILE HA . 18783 1 227 . 1 1 26 26 ILE HB H 1 1.871 0.003 . 1 . . . . 26 ILE HB . 18783 1 228 . 1 1 26 26 ILE HG12 H 1 1.273 0.002 . 2 . . . . 26 ILE HG12 . 18783 1 229 . 1 1 26 26 ILE HG13 H 1 1.112 0.003 . 2 . . . . 26 ILE HG13 . 18783 1 230 . 1 1 26 26 ILE HG21 H 1 0.544 0.002 . 1 . . . . 26 ILE HG21 . 18783 1 231 . 1 1 26 26 ILE HG22 H 1 0.544 0.002 . 1 . . . . 26 ILE HG22 . 18783 1 232 . 1 1 26 26 ILE HG23 H 1 0.544 0.002 . 1 . . . . 26 ILE HG23 . 18783 1 233 . 1 1 26 26 ILE HD11 H 1 0.438 0.003 . 1 . . . . 26 ILE HD11 . 18783 1 234 . 1 1 26 26 ILE HD12 H 1 0.438 0.003 . 1 . . . . 26 ILE HD12 . 18783 1 235 . 1 1 26 26 ILE HD13 H 1 0.438 0.003 . 1 . . . . 26 ILE HD13 . 18783 1 236 . 1 1 26 26 ILE CA C 13 55.784 0.000 . 1 . . . . 26 ILE CA . 18783 1 237 . 1 1 26 26 ILE CB C 13 39.794 0.000 . 1 . . . . 26 ILE CB . 18783 1 238 . 1 1 26 26 ILE CG1 C 13 26.238 0.000 . 1 . . . . 26 ILE CG1 . 18783 1 239 . 1 1 26 26 ILE CG2 C 13 16.572 0.000 . 1 . . . . 26 ILE CG2 . 18783 1 240 . 1 1 26 26 ILE CD1 C 13 11.660 0.000 . 1 . . . . 26 ILE CD1 . 18783 1 241 . 1 1 27 27 PRO HA H 1 4.295 0.003 . 1 . . . . 27 PRO HA . 18783 1 242 . 1 1 27 27 PRO HB2 H 1 2.232 0.003 . 2 . . . . 27 PRO HB2 . 18783 1 243 . 1 1 27 27 PRO HB3 H 1 2.036 0.004 . 2 . . . . 27 PRO HB3 . 18783 1 244 . 1 1 27 27 PRO HG2 H 1 2.140 0.001 . 2 . . . . 27 PRO HG2 . 18783 1 245 . 1 1 27 27 PRO HG3 H 1 1.798 0.003 . 2 . . . . 27 PRO HG3 . 18783 1 246 . 1 1 27 27 PRO HD2 H 1 3.980 0.002 . 2 . . . . 27 PRO HD2 . 18783 1 247 . 1 1 27 27 PRO HD3 H 1 3.549 0.004 . 2 . . . . 27 PRO HD3 . 18783 1 248 . 1 1 27 27 PRO CA C 13 64.106 0.000 . 1 . . . . 27 PRO CA . 18783 1 249 . 1 1 27 27 PRO CB C 13 33.966 0.009 . 1 . . . . 27 PRO CB . 18783 1 250 . 1 1 27 27 PRO CG C 13 25.475 0.000 . 1 . . . . 27 PRO CG . 18783 1 251 . 1 1 27 27 PRO CD C 13 49.553 0.004 . 1 . . . . 27 PRO CD . 18783 1 252 . 1 1 28 28 GLY H H 1 7.219 0.003 . 1 . . . . 28 GLY H . 18783 1 253 . 1 1 28 28 GLY HA2 H 1 3.380 0.005 . 2 . . . . 28 GLY HA2 . 18783 1 254 . 1 1 28 28 GLY HA3 H 1 2.779 0.002 . 2 . . . . 28 GLY HA3 . 18783 1 255 . 1 1 28 28 GLY CA C 13 46.610 0.004 . 1 . . . . 28 GLY CA . 18783 1 256 . 1 1 29 29 ASN H H 1 7.452 0.002 . 1 . . . . 29 ASN H . 18783 1 257 . 1 1 29 29 ASN HA H 1 4.895 0.002 . 1 . . . . 29 ASN HA . 18783 1 258 . 1 1 29 29 ASN HB2 H 1 2.395 0.003 . 2 . . . . 29 ASN HB2 . 18783 1 259 . 1 1 29 29 ASN HB3 H 1 2.153 0.004 . 2 . . . . 29 ASN HB3 . 18783 1 260 . 1 1 29 29 ASN HD21 H 1 7.207 0.001 . 2 . . . . 29 ASN HD21 . 18783 1 261 . 1 1 29 29 ASN HD22 H 1 6.613 0.002 . 2 . . . . 29 ASN HD22 . 18783 1 262 . 1 1 29 29 ASN CA C 13 50.211 0.000 . 1 . . . . 29 ASN CA . 18783 1 263 . 1 1 29 29 ASN CB C 13 39.545 0.011 . 1 . . . . 29 ASN CB . 18783 1 264 . 1 1 30 30 PRO HA H 1 4.217 0.002 . 1 . . . . 30 PRO HA . 18783 1 265 . 1 1 30 30 PRO HB2 H 1 1.987 0.003 . 2 . . . . 30 PRO HB2 . 18783 1 266 . 1 1 30 30 PRO HB3 H 1 1.891 0.004 . 2 . . . . 30 PRO HB3 . 18783 1 267 . 1 1 30 30 PRO HG2 H 1 1.647 0.004 . 1 . . . . 30 PRO HG2 . 18783 1 268 . 1 1 30 30 PRO HG3 H 1 1.647 0.004 . 1 . . . . 30 PRO HG3 . 18783 1 269 . 1 1 30 30 PRO HD2 H 1 3.403 0.005 . 1 . . . . 30 PRO HD2 . 18783 1 270 . 1 1 30 30 PRO HD3 H 1 3.403 0.005 . 1 . . . . 30 PRO HD3 . 18783 1 271 . 1 1 30 30 PRO CA C 13 63.046 0.000 . 1 . . . . 30 PRO CA . 18783 1 272 . 1 1 30 30 PRO CB C 13 34.331 0.004 . 1 . . . . 30 PRO CB . 18783 1 273 . 1 1 30 30 PRO CG C 13 23.837 0.000 . 1 . . . . 30 PRO CG . 18783 1 274 . 1 1 30 30 PRO CD C 13 49.727 0.000 . 1 . . . . 30 PRO CD . 18783 1 275 . 1 1 31 31 ASP H H 1 7.854 0.003 . 1 . . . . 31 ASP H . 18783 1 276 . 1 1 31 31 ASP HA H 1 5.630 0.002 . 1 . . . . 31 ASP HA . 18783 1 277 . 1 1 31 31 ASP HB2 H 1 2.907 0.003 . 2 . . . . 31 ASP HB2 . 18783 1 278 . 1 1 31 31 ASP HB3 H 1 2.692 0.006 . 2 . . . . 31 ASP HB3 . 18783 1 279 . 1 1 31 31 ASP CA C 13 51.560 0.000 . 1 . . . . 31 ASP CA . 18783 1 280 . 1 1 31 31 ASP CB C 13 41.579 0.000 . 1 . . . . 31 ASP CB . 18783 1 281 . 1 1 32 32 GLY H H 1 7.902 0.002 . 1 . . . . 32 GLY H . 18783 1 282 . 1 1 32 32 GLY HA2 H 1 3.836 0.002 . 2 . . . . 32 GLY HA2 . 18783 1 283 . 1 1 32 32 GLY HA3 H 1 3.718 0.003 . 2 . . . . 32 GLY HA3 . 18783 1 284 . 1 1 32 32 GLY CA C 13 47.102 0.004 . 1 . . . . 32 GLY CA . 18783 1 285 . 1 1 33 33 THR H H 1 8.388 0.003 . 1 . . . . 33 THR H . 18783 1 286 . 1 1 33 33 THR HA H 1 4.791 0.003 . 1 . . . . 33 THR HA . 18783 1 287 . 1 1 33 33 THR HB H 1 3.576 0.001 . 1 . . . . 33 THR HB . 18783 1 288 . 1 1 33 33 THR HG21 H 1 0.732 0.003 . 1 . . . . 33 THR HG21 . 18783 1 289 . 1 1 33 33 THR HG22 H 1 0.732 0.003 . 1 . . . . 33 THR HG22 . 18783 1 290 . 1 1 33 33 THR HG23 H 1 0.732 0.003 . 1 . . . . 33 THR HG23 . 18783 1 291 . 1 1 33 33 THR CA C 13 61.391 0.000 . 1 . . . . 33 THR CA . 18783 1 292 . 1 1 33 33 THR CB C 13 71.350 0.000 . 1 . . . . 33 THR CB . 18783 1 293 . 1 1 33 33 THR CG2 C 13 22.917 0.000 . 1 . . . . 33 THR CG2 . 18783 1 294 . 1 1 34 34 CYS H H 1 8.342 0.002 . 1 . . . . 34 CYS H . 18783 1 295 . 1 1 34 34 CYS HA H 1 5.026 0.003 . 1 . . . . 34 CYS HA . 18783 1 296 . 1 1 34 34 CYS HB2 H 1 3.212 0.005 . 2 . . . . 34 CYS HB2 . 18783 1 297 . 1 1 34 34 CYS HB3 H 1 2.371 0.004 . 2 . . . . 34 CYS HB3 . 18783 1 298 . 1 1 34 34 CYS CA C 13 54.902 0.000 . 1 . . . . 34 CYS CA . 18783 1 299 . 1 1 34 34 CYS CB C 13 40.910 0.004 . 1 . . . . 34 CYS CB . 18783 1 300 . 1 1 35 35 TYR H H 1 8.976 0.002 . 1 . . . . 35 TYR H . 18783 1 301 . 1 1 35 35 TYR HA H 1 4.627 0.003 . 1 . . . . 35 TYR HA . 18783 1 302 . 1 1 35 35 TYR HB2 H 1 2.743 0.002 . 2 . . . . 35 TYR HB2 . 18783 1 303 . 1 1 35 35 TYR HB3 H 1 2.522 0.003 . 2 . . . . 35 TYR HB3 . 18783 1 304 . 1 1 35 35 TYR HD1 H 1 7.096 0.003 . 3 . . . . 35 TYR HD1 . 18783 1 305 . 1 1 35 35 TYR HD2 H 1 7.096 0.003 . 3 . . . . 35 TYR HD2 . 18783 1 306 . 1 1 35 35 TYR HE1 H 1 6.562 0.003 . 3 . . . . 35 TYR HE1 . 18783 1 307 . 1 1 35 35 TYR HE2 H 1 6.562 0.003 . 3 . . . . 35 TYR HE2 . 18783 1 308 . 1 1 35 35 TYR CA C 13 56.073 0.000 . 1 . . . . 35 TYR CA . 18783 1 309 . 1 1 35 35 TYR CB C 13 41.999 0.000 . 1 . . . . 35 TYR CB . 18783 1 310 . 1 1 35 35 TYR CD1 C 13 133.043 0.000 . 3 . . . . 35 TYR CD1 . 18783 1 311 . 1 1 35 35 TYR CD2 C 13 133.043 0.000 . 3 . . . . 35 TYR CD2 . 18783 1 312 . 1 1 35 35 TYR CE1 C 13 117.459 0.000 . 3 . . . . 35 TYR CE1 . 18783 1 313 . 1 1 35 35 TYR CE2 C 13 117.459 0.000 . 3 . . . . 35 TYR CE2 . 18783 1 314 . 1 1 36 36 TYR H H 1 8.567 0.003 . 1 . . . . 36 TYR H . 18783 1 315 . 1 1 36 36 TYR HA H 1 4.617 0.004 . 1 . . . . 36 TYR HA . 18783 1 316 . 1 1 36 36 TYR HB2 H 1 2.770 0.004 . 2 . . . . 36 TYR HB2 . 18783 1 317 . 1 1 36 36 TYR HB3 H 1 2.558 0.005 . 2 . . . . 36 TYR HB3 . 18783 1 318 . 1 1 36 36 TYR HD1 H 1 6.938 0.002 . 3 . . . . 36 TYR HD1 . 18783 1 319 . 1 1 36 36 TYR HD2 H 1 6.938 0.002 . 3 . . . . 36 TYR HD2 . 18783 1 320 . 1 1 36 36 TYR HE1 H 1 6.627 0.002 . 3 . . . . 36 TYR HE1 . 18783 1 321 . 1 1 36 36 TYR HE2 H 1 6.627 0.002 . 3 . . . . 36 TYR HE2 . 18783 1 322 . 1 1 36 36 TYR CA C 13 57.167 0.000 . 1 . . . . 36 TYR CA . 18783 1 323 . 1 1 36 36 TYR CB C 13 39.064 0.000 . 1 . . . . 36 TYR CB . 18783 1 324 . 1 1 36 36 TYR CD1 C 13 133.144 0.000 . 3 . . . . 36 TYR CD1 . 18783 1 325 . 1 1 36 36 TYR CD2 C 13 133.144 0.000 . 3 . . . . 36 TYR CD2 . 18783 1 326 . 1 1 36 36 TYR CE1 C 13 117.790 0.000 . 3 . . . . 36 TYR CE1 . 18783 1 327 . 1 1 36 36 TYR CE2 C 13 117.790 0.000 . 3 . . . . 36 TYR CE2 . 18783 1 328 . 1 1 37 37 LEU H H 1 7.562 0.002 . 1 . . . . 37 LEU H . 18783 1 329 . 1 1 37 37 LEU HA H 1 4.000 0.002 . 1 . . . . 37 LEU HA . 18783 1 330 . 1 1 37 37 LEU HB2 H 1 1.340 0.003 . 2 . . . . 37 LEU HB2 . 18783 1 331 . 1 1 37 37 LEU HB3 H 1 1.278 0.005 . 2 . . . . 37 LEU HB3 . 18783 1 332 . 1 1 37 37 LEU HG H 1 1.456 0.002 . 1 . . . . 37 LEU HG . 18783 1 333 . 1 1 37 37 LEU HD11 H 1 0.725 0.004 . 1 . . . . 37 LEU HD11 . 18783 1 334 . 1 1 37 37 LEU HD12 H 1 0.725 0.004 . 1 . . . . 37 LEU HD12 . 18783 1 335 . 1 1 37 37 LEU HD13 H 1 0.725 0.004 . 1 . . . . 37 LEU HD13 . 18783 1 336 . 1 1 37 37 LEU HD21 H 1 0.725 0.004 . 1 . . . . 37 LEU HD21 . 18783 1 337 . 1 1 37 37 LEU HD22 H 1 0.725 0.004 . 1 . . . . 37 LEU HD22 . 18783 1 338 . 1 1 37 37 LEU HD23 H 1 0.725 0.004 . 1 . . . . 37 LEU HD23 . 18783 1 339 . 1 1 37 37 LEU CA C 13 53.392 0.000 . 1 . . . . 37 LEU CA . 18783 1 340 . 1 1 37 37 LEU CB C 13 43.212 0.000 . 1 . . . . 37 LEU CB . 18783 1 341 . 1 1 37 37 LEU CG C 13 26.874 0.000 . 1 . . . . 37 LEU CG . 18783 1 342 . 1 1 37 37 LEU CD1 C 13 25.114 0.000 . 2 . . . . 37 LEU CD1 . 18783 1 343 . 1 1 37 37 LEU CD2 C 13 21.882 0.000 . 2 . . . . 37 LEU CD2 . 18783 1 stop_ save_