################################### # 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 18784 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $ABU8-3_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' . . . 18784 1 2 '2D 1H-1H TOCSY' . . . 18784 1 3 '2D 1H-13C HSQC aliphatic' . . . 18784 1 4 '2D 1H-13C HSQC aromatic' . . . 18784 1 5 '2D 1H-1H NOESY' . . . 18784 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 56.753 0.000 . 1 . . . A 1 PCA CA . 18784 1 2 . 1 1 1 1 PCA CB C 13 29.440 0.001 . 1 . . . A 1 PCA CB . 18784 1 3 . 1 1 1 1 PCA CG C 13 32.937 0.000 . 1 . . . A 1 PCA CG . 18784 1 4 . 1 1 1 1 PCA H H 1 7.675 0.003 . 1 . . . A 1 PCA H1 . 18784 1 5 . 1 1 1 1 PCA HA H 1 4.256 0.002 . 1 . . . A 1 PCA HA . 18784 1 6 . 1 1 1 1 PCA HB2 H 1 1.763 0.002 . 2 . . . A 1 PCA HB2 . 18784 1 7 . 1 1 1 1 PCA HB3 H 1 1.713 0.002 . 2 . . . A 1 PCA HB3 . 18784 1 8 . 1 1 1 1 PCA HG2 H 1 2.048 0.001 . 2 . . . A 1 PCA HG2 . 18784 1 9 . 1 1 1 1 PCA HG3 H 1 1.957 0.003 . 2 . . . A 1 PCA HG3 . 18784 1 10 . 1 1 2 2 ASP H H 1 8.580 0.002 . 1 . . . A 2 ASP H . 18784 1 11 . 1 1 2 2 ASP HA H 1 4.820 0.003 . 1 . . . A 2 ASP HA . 18784 1 12 . 1 1 2 2 ASP HB2 H 1 2.720 0.003 . 2 . . . A 2 ASP HB2 . 18784 1 13 . 1 1 2 2 ASP HB3 H 1 2.881 0.004 . 2 . . . A 2 ASP HB3 . 18784 1 14 . 1 1 2 2 ASP CA C 13 52.892 0.000 . 1 . . . A 2 ASP CA . 18784 1 15 . 1 1 2 2 ASP CB C 13 37.903 0.000 . 1 . . . A 2 ASP CB . 18784 1 16 . 1 1 3 3 CYS H H 1 7.856 0.001 . 1 . . . A 3 CYS H . 18784 1 17 . 1 1 3 3 CYS HA H 1 5.001 0.003 . 1 . . . A 3 CYS HA . 18784 1 18 . 1 1 3 3 CYS HB2 H 1 3.388 0.002 . 2 . . . A 3 CYS HB2 . 18784 1 19 . 1 1 3 3 CYS HB3 H 1 3.183 0.002 . 2 . . . A 3 CYS HB3 . 18784 1 20 . 1 1 3 3 CYS CA C 13 52.412 0.000 . 1 . . . A 3 CYS CA . 18784 1 21 . 1 1 3 3 CYS CB C 13 42.621 0.001 . 1 . . . A 3 CYS CB . 18784 1 22 . 1 1 4 4 PRO HA H 1 4.509 0.002 . 1 . . . A 4 PRO HA . 18784 1 23 . 1 1 4 4 PRO HB2 H 1 2.218 0.003 . 1 . . . A 4 PRO HB2 . 18784 1 24 . 1 1 4 4 PRO HB3 H 1 2.218 0.003 . 1 . . . A 4 PRO HB3 . 18784 1 25 . 1 1 4 4 PRO HG2 H 1 2.060 0.004 . 2 . . . A 4 PRO HG2 . 18784 1 26 . 1 1 4 4 PRO HG3 H 1 2.126 0.002 . 2 . . . A 4 PRO HG3 . 18784 1 27 . 1 1 4 4 PRO HD2 H 1 3.589 0.003 . 2 . . . A 4 PRO HD2 . 18784 1 28 . 1 1 4 4 PRO HD3 H 1 4.127 0.003 . 2 . . . A 4 PRO HD3 . 18784 1 29 . 1 1 4 4 PRO CA C 13 63.067 0.000 . 1 . . . A 4 PRO CA . 18784 1 30 . 1 1 4 4 PRO CB C 13 32.809 0.000 . 1 . . . A 4 PRO CB . 18784 1 31 . 1 1 4 4 PRO CG C 13 28.456 0.000 . 1 . . . A 4 PRO CG . 18784 1 32 . 1 1 4 4 PRO CD C 13 50.801 0.003 . 1 . . . A 4 PRO CD . 18784 1 33 . 1 1 5 5 GLY H H 1 7.965 0.002 . 1 . . . A 5 GLY H . 18784 1 34 . 1 1 5 5 GLY HA2 H 1 3.393 0.003 . 2 . . . A 5 GLY HA2 . 18784 1 35 . 1 1 5 5 GLY HA3 H 1 4.301 0.002 . 2 . . . A 5 GLY HA3 . 18784 1 36 . 1 1 5 5 GLY CA C 13 42.323 0.000 . 1 . . . A 5 GLY CA . 18784 1 37 . 1 1 6 6 GLU H H 1 8.365 0.001 . 1 . . . A 6 GLU H . 18784 1 38 . 1 1 6 6 GLU HA H 1 3.696 0.002 . 1 . . . A 6 GLU HA . 18784 1 39 . 1 1 6 6 GLU HB2 H 1 1.931 0.003 . 1 . . . A 6 GLU HB2 . 18784 1 40 . 1 1 6 6 GLU HB3 H 1 1.931 0.003 . 1 . . . A 6 GLU HB3 . 18784 1 41 . 1 1 6 6 GLU HG2 H 1 2.375 0.003 . 2 . . . A 6 GLU HG2 . 18784 1 42 . 1 1 6 6 GLU HG3 H 1 2.429 0.002 . 2 . . . A 6 GLU HG3 . 18784 1 43 . 1 1 6 6 GLU CA C 13 57.573 0.000 . 1 . . . A 6 GLU CA . 18784 1 44 . 1 1 6 6 GLU CB C 13 28.487 0.000 . 1 . . . A 6 GLU CB . 18784 1 45 . 1 1 6 6 GLU CG C 13 32.390 0.000 . 1 . . . A 6 GLU CG . 18784 1 46 . 1 1 7 7 GLY H H 1 9.294 0.001 . 1 . . . A 7 GLY H . 18784 1 47 . 1 1 7 7 GLY HA2 H 1 3.284 0.004 . 2 . . . A 7 GLY HA2 . 18784 1 48 . 1 1 7 7 GLY HA3 H 1 4.148 0.003 . 2 . . . A 7 GLY HA3 . 18784 1 49 . 1 1 7 7 GLY CA C 13 45.656 0.001 . 1 . . . A 7 GLY CA . 18784 1 50 . 1 1 8 8 GLU H H 1 7.948 0.001 . 1 . . . A 8 GLU H . 18784 1 51 . 1 1 8 8 GLU HA H 1 4.543 0.003 . 1 . . . A 8 GLU HA . 18784 1 52 . 1 1 8 8 GLU HB2 H 1 2.291 0.002 . 2 . . . A 8 GLU HB2 . 18784 1 53 . 1 1 8 8 GLU HB3 H 1 2.351 0.003 . 2 . . . A 8 GLU HB3 . 18784 1 54 . 1 1 8 8 GLU HG2 H 1 2.063 0.003 . 1 . . . A 8 GLU HG2 . 18784 1 55 . 1 1 8 8 GLU HG3 H 1 2.063 0.003 . 1 . . . A 8 GLU HG3 . 18784 1 56 . 1 1 8 8 GLU CA C 13 54.859 0.000 . 1 . . . A 8 GLU CA . 18784 1 57 . 1 1 8 8 GLU CB C 13 30.739 0.000 . 1 . . . A 8 GLU CB . 18784 1 58 . 1 1 8 8 GLU CG C 13 30.739 0.000 . 1 . . . A 8 GLU CG . 18784 1 59 . 1 1 9 9 GLN H H 1 8.483 0.001 . 1 . . . A 9 GLN H . 18784 1 60 . 1 1 9 9 GLN HA H 1 4.800 0.002 . 1 . . . A 9 GLN HA . 18784 1 61 . 1 1 9 9 GLN HB2 H 1 2.520 0.002 . 2 . . . A 9 GLN HB2 . 18784 1 62 . 1 1 9 9 GLN HB3 H 1 2.568 0.003 . 2 . . . A 9 GLN HB3 . 18784 1 63 . 1 1 9 9 GLN HG2 H 1 2.042 0.006 . 2 . . . A 9 GLN HG2 . 18784 1 64 . 1 1 9 9 GLN HG3 H 1 2.154 0.003 . 2 . . . A 9 GLN HG3 . 18784 1 65 . 1 1 9 9 GLN HE21 H 1 6.861 0.000 . 2 . . . A 9 GLN HE21 . 18784 1 66 . 1 1 9 9 GLN HE22 H 1 7.552 0.000 . 2 . . . A 9 GLN HE22 . 18784 1 67 . 1 1 9 9 GLN CA C 13 56.893 0.000 . 1 . . . A 9 GLN CA . 18784 1 68 . 1 1 9 9 GLN CB C 13 34.791 0.003 . 1 . . . A 9 GLN CB . 18784 1 69 . 1 1 9 9 GLN CG C 13 30.429 0.000 . 1 . . . A 9 GLN CG . 18784 1 70 . 1 1 10 10 CYS H H 1 8.509 0.001 . 1 . . . A 10 CYS H . 18784 1 71 . 1 1 10 10 CYS HA H 1 5.148 0.003 . 1 . . . A 10 CYS HA . 18784 1 72 . 1 1 10 10 CYS HB2 H 1 3.315 0.004 . 2 . . . A 10 CYS HB2 . 18784 1 73 . 1 1 10 10 CYS HB3 H 1 2.981 0.003 . 2 . . . A 10 CYS HB3 . 18784 1 74 . 1 1 10 10 CYS CA C 13 53.615 0.000 . 1 . . . A 10 CYS CA . 18784 1 75 . 1 1 10 10 CYS CB C 13 51.227 0.002 . 1 . . . A 10 CYS CB . 18784 1 76 . 1 1 11 11 ASP H H 1 7.738 0.001 . 1 . . . A 11 ASP H . 18784 1 77 . 1 1 11 11 ASP HA H 1 5.233 0.002 . 1 . . . A 11 ASP HA . 18784 1 78 . 1 1 11 11 ASP HB2 H 1 2.775 0.000 . 2 . . . A 11 ASP HB2 . 18784 1 79 . 1 1 11 11 ASP HB3 H 1 2.979 0.002 . 2 . . . A 11 ASP HB3 . 18784 1 80 . 1 1 11 11 ASP CA C 13 52.552 0.000 . 1 . . . A 11 ASP CA . 18784 1 81 . 1 1 11 11 ASP CB C 13 41.485 0.000 . 1 . . . A 11 ASP CB . 18784 1 82 . 1 1 12 12 VAL H H 1 8.595 0.001 . 1 . . . A 12 VAL H . 18784 1 83 . 1 1 12 12 VAL HA H 1 3.674 0.003 . 1 . . . A 12 VAL HA . 18784 1 84 . 1 1 12 12 VAL HB H 1 2.248 0.003 . 1 . . . A 12 VAL HB . 18784 1 85 . 1 1 12 12 VAL HG11 H 1 1.057 0.002 . 2 . . . A 12 VAL HG11 . 18784 1 86 . 1 1 12 12 VAL HG12 H 1 1.057 0.002 . 2 . . . A 12 VAL HG12 . 18784 1 87 . 1 1 12 12 VAL HG13 H 1 1.057 0.002 . 2 . . . A 12 VAL HG13 . 18784 1 88 . 1 1 12 12 VAL HG21 H 1 1.016 0.001 . 2 . . . A 12 VAL HG21 . 18784 1 89 . 1 1 12 12 VAL HG22 H 1 1.016 0.001 . 2 . . . A 12 VAL HG22 . 18784 1 90 . 1 1 12 12 VAL HG23 H 1 1.016 0.001 . 2 . . . A 12 VAL HG23 . 18784 1 91 . 1 1 12 12 VAL CA C 13 65.617 0.000 . 1 . . . A 12 VAL CA . 18784 1 92 . 1 1 12 12 VAL CB C 13 32.012 0.000 . 1 . . . A 12 VAL CB . 18784 1 93 . 1 1 12 12 VAL CG1 C 13 22.373 0.000 . 2 . . . A 12 VAL CG1 . 18784 1 94 . 1 1 12 12 VAL CG2 C 13 19.617 0.000 . 2 . . . A 12 VAL CG2 . 18784 1 95 . 1 1 13 13 GLU H H 1 7.937 0.000 . 1 . . . A 13 GLU H . 18784 1 96 . 1 1 13 13 GLU HA H 1 4.262 0.004 . 1 . . . A 13 GLU HA . 18784 1 97 . 1 1 13 13 GLU HB2 H 1 2.489 0.003 . 1 . . . A 13 GLU HB2 . 18784 1 98 . 1 1 13 13 GLU HB3 H 1 2.489 0.003 . 1 . . . A 13 GLU HB3 . 18784 1 99 . 1 1 13 13 GLU HG2 H 1 2.251 0.004 . 2 . . . A 13 GLU HG2 . 18784 1 100 . 1 1 13 13 GLU HG3 H 1 2.299 0.003 . 2 . . . A 13 GLU HG3 . 18784 1 101 . 1 1 13 13 GLU CA C 13 59.667 0.000 . 1 . . . A 13 GLU CA . 18784 1 102 . 1 1 13 13 GLU CB C 13 28.487 0.000 . 1 . . . A 13 GLU CB . 18784 1 103 . 1 1 13 13 GLU CG C 13 32.044 0.000 . 1 . . . A 13 GLU CG . 18784 1 104 . 1 1 14 14 PHE HA H 1 4.769 0.002 . 1 . . . A 14 PHE HA . 18784 1 105 . 1 1 14 14 PHE HB2 H 1 2.880 0.003 . 2 . . . A 14 PHE HB2 . 18784 1 106 . 1 1 14 14 PHE HB3 H 1 3.006 0.004 . 2 . . . A 14 PHE HB3 . 18784 1 107 . 1 1 14 14 PHE HD1 H 1 7.233 0.000 . 3 . . . A 14 PHE HD1 . 18784 1 108 . 1 1 14 14 PHE HD2 H 1 7.233 0.000 . 3 . . . A 14 PHE HD2 . 18784 1 109 . 1 1 14 14 PHE HE1 H 1 7.242 0.000 . 3 . . . A 14 PHE HE1 . 18784 1 110 . 1 1 14 14 PHE HE2 H 1 7.242 0.000 . 3 . . . A 14 PHE HE2 . 18784 1 111 . 1 1 14 14 PHE HZ H 1 7.240 0.008 . 1 . . . A 14 PHE HZ . 18784 1 112 . 1 1 14 14 PHE CA C 13 59.139 0.000 . 1 . . . A 14 PHE CA . 18784 1 113 . 1 1 14 14 PHE CB C 13 42.714 0.003 . 1 . . . A 14 PHE CB . 18784 1 114 . 1 1 14 14 PHE CD1 C 13 132.534 0.000 . 3 . . . A 14 PHE CD1 . 18784 1 115 . 1 1 14 14 PHE CD2 C 13 132.534 0.000 . 3 . . . A 14 PHE CD2 . 18784 1 116 . 1 1 14 14 PHE CE1 C 13 131.675 0.000 . 3 . . . A 14 PHE CE1 . 18784 1 117 . 1 1 14 14 PHE CE2 C 13 131.675 0.000 . 3 . . . A 14 PHE CE2 . 18784 1 118 . 1 1 14 14 PHE CZ C 13 130.182 0.000 . 1 . . . A 14 PHE CZ . 18784 1 119 . 1 1 15 15 ASN H H 1 8.602 0.000 . 1 . . . A 15 ASN H . 18784 1 120 . 1 1 15 15 ASN HA H 1 5.216 0.004 . 1 . . . A 15 ASN HA . 18784 1 121 . 1 1 15 15 ASN HB2 H 1 2.496 0.003 . 2 . . . A 15 ASN HB2 . 18784 1 122 . 1 1 15 15 ASN HB3 H 1 2.578 0.004 . 2 . . . A 15 ASN HB3 . 18784 1 123 . 1 1 15 15 ASN HD21 H 1 6.594 0.001 . 2 . . . A 15 ASN HD21 . 18784 1 124 . 1 1 15 15 ASN HD22 H 1 7.642 0.001 . 2 . . . A 15 ASN HD22 . 18784 1 125 . 1 1 15 15 ASN CA C 13 51.599 0.000 . 1 . . . A 15 ASN CA . 18784 1 126 . 1 1 15 15 ASN CB C 13 39.111 0.000 . 1 . . . A 15 ASN CB . 18784 1 127 . 1 1 16 16 PRO HA H 1 4.156 0.004 . 1 . . . A 16 PRO HA . 18784 1 128 . 1 1 16 16 PRO HB2 H 1 2.252 0.003 . 1 . . . A 16 PRO HB2 . 18784 1 129 . 1 1 16 16 PRO HB3 H 1 2.252 0.003 . 1 . . . A 16 PRO HB3 . 18784 1 130 . 1 1 16 16 PRO HG2 H 1 1.941 0.002 . 2 . . . A 16 PRO HG2 . 18784 1 131 . 1 1 16 16 PRO HG3 H 1 2.012 0.003 . 2 . . . A 16 PRO HG3 . 18784 1 132 . 1 1 16 16 PRO HD2 H 1 3.295 0.003 . 2 . . . A 16 PRO HD2 . 18784 1 133 . 1 1 16 16 PRO HD3 H 1 3.619 0.004 . 2 . . . A 16 PRO HD3 . 18784 1 134 . 1 1 16 16 PRO CA C 13 63.043 0.000 . 1 . . . A 16 PRO CA . 18784 1 135 . 1 1 16 16 PRO CB C 13 28.481 0.000 . 1 . . . A 16 PRO CB . 18784 1 136 . 1 1 16 16 PRO CG C 13 27.206 0.000 . 1 . . . A 16 PRO CG . 18784 1 137 . 1 1 16 16 PRO CD C 13 50.075 0.000 . 1 . . . A 16 PRO CD . 18784 1 138 . 1 1 17 17 CYS H H 1 7.125 0.001 . 1 . . . A 17 CYS H . 18784 1 139 . 1 1 17 17 CYS HA H 1 4.410 0.002 . 1 . . . A 17 CYS HA . 18784 1 140 . 1 1 17 17 CYS HB2 H 1 3.022 0.003 . 2 . . . A 17 CYS HB2 . 18784 1 141 . 1 1 17 17 CYS HB3 H 1 2.459 0.003 . 2 . . . A 17 CYS HB3 . 18784 1 142 . 1 1 17 17 CYS CA C 13 56.207 0.000 . 1 . . . A 17 CYS CA . 18784 1 143 . 1 1 17 17 CYS CB C 13 43.242 0.003 . 1 . . . A 17 CYS CB . 18784 1 144 . 1 1 18 18 CYS H H 1 8.830 0.001 . 1 . . . A 18 CYS H . 18784 1 145 . 1 1 18 18 CYS HA H 1 4.761 0.003 . 1 . . . A 18 CYS HA . 18784 1 146 . 1 1 18 18 CYS HB2 H 1 3.150 0.003 . 2 . . . A 18 CYS HB2 . 18784 1 147 . 1 1 18 18 CYS HB3 H 1 2.374 0.004 . 2 . . . A 18 CYS HB3 . 18784 1 148 . 1 1 18 18 CYS CA C 13 52.558 0.000 . 1 . . . A 18 CYS CA . 18784 1 149 . 1 1 18 18 CYS CB C 13 38.522 0.000 . 1 . . . A 18 CYS CB . 18784 1 150 . 1 1 19 19 PRO HA H 1 4.908 0.002 . 1 . . . A 19 PRO HA . 18784 1 151 . 1 1 19 19 PRO HB2 H 1 2.300 0.003 . 2 . . . A 19 PRO HB2 . 18784 1 152 . 1 1 19 19 PRO HB3 H 1 1.806 0.002 . 2 . . . A 19 PRO HB3 . 18784 1 153 . 1 1 19 19 PRO HG2 H 1 2.062 0.004 . 2 . . . A 19 PRO HG2 . 18784 1 154 . 1 1 19 19 PRO HG3 H 1 2.170 0.004 . 2 . . . A 19 PRO HG3 . 18784 1 155 . 1 1 19 19 PRO HD2 H 1 3.664 0.003 . 2 . . . A 19 PRO HD2 . 18784 1 156 . 1 1 19 19 PRO HD3 H 1 4.049 0.002 . 2 . . . A 19 PRO HD3 . 18784 1 157 . 1 1 19 19 PRO CA C 13 61.689 0.000 . 1 . . . A 19 PRO CA . 18784 1 158 . 1 1 19 19 PRO CB C 13 30.949 0.003 . 1 . . . A 19 PRO CB . 18784 1 159 . 1 1 19 19 PRO CG C 13 28.013 0.006 . 1 . . . A 19 PRO CG . 18784 1 160 . 1 1 19 19 PRO CD C 13 49.889 0.002 . 1 . . . A 19 PRO CD . 18784 1 161 . 1 1 20 20 PRO HA H 1 4.782 0.003 . 1 . . . A 20 PRO HA . 18784 1 162 . 1 1 20 20 PRO HB2 H 1 2.723 0.002 . 2 . . . A 20 PRO HB2 . 18784 1 163 . 1 1 20 20 PRO HB3 H 1 1.894 0.005 . 2 . . . A 20 PRO HB3 . 18784 1 164 . 1 1 20 20 PRO HG2 H 1 1.615 0.002 . 2 . . . A 20 PRO HG2 . 18784 1 165 . 1 1 20 20 PRO HG3 H 1 1.981 0.004 . 2 . . . A 20 PRO HG3 . 18784 1 166 . 1 1 20 20 PRO HD2 H 1 3.227 0.003 . 2 . . . A 20 PRO HD2 . 18784 1 167 . 1 1 20 20 PRO HD3 H 1 3.574 0.003 . 2 . . . A 20 PRO HD3 . 18784 1 168 . 1 1 20 20 PRO CA C 13 63.893 0.000 . 1 . . . A 20 PRO CA . 18784 1 169 . 1 1 20 20 PRO CB C 13 31.562 0.003 . 1 . . . A 20 PRO CB . 18784 1 170 . 1 1 20 20 PRO CG C 13 24.358 0.000 . 1 . . . A 20 PRO CG . 18784 1 171 . 1 1 20 20 PRO CD C 13 48.545 0.000 . 1 . . . A 20 PRO CD . 18784 1 172 . 1 1 21 21 LEU H H 1 8.825 0.001 . 1 . . . A 21 LEU H . 18784 1 173 . 1 1 21 21 LEU HA H 1 4.374 0.003 . 1 . . . A 21 LEU HA . 18784 1 174 . 1 1 21 21 LEU HB2 H 1 1.393 0.002 . 2 . . . A 21 LEU HB2 . 18784 1 175 . 1 1 21 21 LEU HB3 H 1 2.190 0.003 . 2 . . . A 21 LEU HB3 . 18784 1 176 . 1 1 21 21 LEU HG H 1 1.636 0.004 . 1 . . . A 21 LEU HG . 18784 1 177 . 1 1 21 21 LEU HD11 H 1 0.912 0.002 . 2 . . . A 21 LEU HD11 . 18784 1 178 . 1 1 21 21 LEU HD12 H 1 0.912 0.002 . 2 . . . A 21 LEU HD12 . 18784 1 179 . 1 1 21 21 LEU HD13 H 1 0.912 0.002 . 2 . . . A 21 LEU HD13 . 18784 1 180 . 1 1 21 21 LEU HD21 H 1 0.758 0.001 . 2 . . . A 21 LEU HD21 . 18784 1 181 . 1 1 21 21 LEU HD22 H 1 0.758 0.001 . 2 . . . A 21 LEU HD22 . 18784 1 182 . 1 1 21 21 LEU HD23 H 1 0.758 0.001 . 2 . . . A 21 LEU HD23 . 18784 1 183 . 1 1 21 21 LEU CA C 13 56.680 0.000 . 1 . . . A 21 LEU CA . 18784 1 184 . 1 1 21 21 LEU CB C 13 41.891 0.000 . 1 . . . A 21 LEU CB . 18784 1 185 . 1 1 21 21 LEU CG C 13 29.240 0.000 . 1 . . . A 21 LEU CG . 18784 1 186 . 1 1 21 21 LEU CD1 C 13 26.095 0.000 . 2 . . . A 21 LEU CD1 . 18784 1 187 . 1 1 21 21 LEU CD2 C 13 25.123 0.000 . 2 . . . A 21 LEU CD2 . 18784 1 188 . 1 1 22 22 THR H H 1 8.833 0.001 . 1 . . . A 22 THR H . 18784 1 189 . 1 1 22 22 THR HA H 1 4.507 0.002 . 1 . . . A 22 THR HA . 18784 1 190 . 1 1 22 22 THR HB H 1 3.826 0.002 . 1 . . . A 22 THR HB . 18784 1 191 . 1 1 22 22 THR HG21 H 1 1.159 0.002 . 1 . . . A 22 THR HG21 . 18784 1 192 . 1 1 22 22 THR HG22 H 1 1.159 0.002 . 1 . . . A 22 THR HG22 . 18784 1 193 . 1 1 22 22 THR HG23 H 1 1.159 0.002 . 1 . . . A 22 THR HG23 . 18784 1 194 . 1 1 22 22 THR CA C 13 61.221 0.000 . 1 . . . A 22 THR CA . 18784 1 195 . 1 1 22 22 THR CB C 13 71.220 0.000 . 1 . . . A 22 THR CB . 18784 1 196 . 1 1 22 22 THR CG2 C 13 21.244 0.000 . 1 . . . A 22 THR CG2 . 18784 1 197 . 1 1 23 23 CYS H H 1 7.992 0.001 . 1 . . . A 23 CYS H . 18784 1 198 . 1 1 23 23 CYS HA H 1 4.691 0.003 . 1 . . . A 23 CYS HA . 18784 1 199 . 1 1 23 23 CYS HB2 H 1 3.128 0.003 . 2 . . . A 23 CYS HB2 . 18784 1 200 . 1 1 23 23 CYS HB3 H 1 2.758 0.003 . 2 . . . A 23 CYS HB3 . 18784 1 201 . 1 1 23 23 CYS CA C 13 55.375 0.000 . 1 . . . A 23 CYS CA . 18784 1 202 . 1 1 23 23 CYS CB C 13 40.173 0.000 . 1 . . . A 23 CYS CB . 18784 1 203 . 1 1 24 24 ILE H H 1 8.831 0.001 . 1 . . . A 24 ILE H . 18784 1 204 . 1 1 24 24 ILE HA H 1 4.650 0.002 . 1 . . . A 24 ILE HA . 18784 1 205 . 1 1 24 24 ILE HB H 1 2.161 0.002 . 1 . . . A 24 ILE HB . 18784 1 206 . 1 1 24 24 ILE HG12 H 1 1.217 0.003 . 2 . . . A 24 ILE HG12 . 18784 1 207 . 1 1 24 24 ILE HG13 H 1 1.659 0.003 . 2 . . . A 24 ILE HG13 . 18784 1 208 . 1 1 24 24 ILE HG21 H 1 0.870 0.002 . 1 . . . A 24 ILE HG21 . 18784 1 209 . 1 1 24 24 ILE HG22 H 1 0.870 0.002 . 1 . . . A 24 ILE HG22 . 18784 1 210 . 1 1 24 24 ILE HG23 H 1 0.870 0.002 . 1 . . . A 24 ILE HG23 . 18784 1 211 . 1 1 24 24 ILE HD11 H 1 0.746 0.002 . 1 . . . A 24 ILE HD11 . 18784 1 212 . 1 1 24 24 ILE HD12 H 1 0.746 0.002 . 1 . . . A 24 ILE HD12 . 18784 1 213 . 1 1 24 24 ILE HD13 H 1 0.746 0.002 . 1 . . . A 24 ILE HD13 . 18784 1 214 . 1 1 24 24 ILE CA C 13 57.579 0.000 . 1 . . . A 24 ILE CA . 18784 1 215 . 1 1 24 24 ILE CB C 13 41.096 0.000 . 1 . . . A 24 ILE CB . 18784 1 216 . 1 1 24 24 ILE CG1 C 13 27.063 0.003 . 1 . . . A 24 ILE CG1 . 18784 1 217 . 1 1 24 24 ILE CG2 C 13 16.278 0.000 . 1 . . . A 24 ILE CG2 . 18784 1 218 . 1 1 24 24 ILE CD1 C 13 12.295 0.000 . 1 . . . A 24 ILE CD1 . 18784 1 219 . 1 1 25 25 PRO HA H 1 4.591 0.001 . 1 . . . A 25 PRO HA . 18784 1 220 . 1 1 25 25 PRO HB2 H 1 2.429 0.003 . 2 . . . A 25 PRO HB2 . 18784 1 221 . 1 1 25 25 PRO HB3 H 1 2.116 0.003 . 2 . . . A 25 PRO HB3 . 18784 1 222 . 1 1 25 25 PRO HG2 H 1 2.001 0.002 . 2 . . . A 25 PRO HG2 . 18784 1 223 . 1 1 25 25 PRO HG3 H 1 2.314 0.003 . 2 . . . A 25 PRO HG3 . 18784 1 224 . 1 1 25 25 PRO HD2 H 1 3.714 0.003 . 2 . . . A 25 PRO HD2 . 18784 1 225 . 1 1 25 25 PRO HD3 H 1 4.169 0.003 . 2 . . . A 25 PRO HD3 . 18784 1 226 . 1 1 25 25 PRO CA C 13 64.645 0.000 . 1 . . . A 25 PRO CA . 18784 1 227 . 1 1 25 25 PRO CB C 13 34.342 0.003 . 1 . . . A 25 PRO CB . 18784 1 228 . 1 1 25 25 PRO CG C 13 25.585 0.001 . 1 . . . A 25 PRO CG . 18784 1 229 . 1 1 25 25 PRO CD C 13 50.163 0.003 . 1 . . . A 25 PRO CD . 18784 1 230 . 1 1 26 26 GLY H H 1 7.882 0.001 . 1 . . . A 26 GLY H . 18784 1 231 . 1 1 26 26 GLY HA2 H 1 3.098 0.004 . 2 . . . A 26 GLY HA2 . 18784 1 232 . 1 1 26 26 GLY HA3 H 1 3.663 0.004 . 2 . . . A 26 GLY HA3 . 18784 1 233 . 1 1 26 26 GLY CA C 13 47.367 0.000 . 1 . . . A 26 GLY CA . 18784 1 234 . 1 1 27 27 ASP H H 1 7.730 0.001 . 1 . . . A 27 ASP H . 18784 1 235 . 1 1 27 27 ASP HA H 1 5.087 0.002 . 1 . . . A 27 ASP HA . 18784 1 236 . 1 1 27 27 ASP HB2 H 1 2.352 0.003 . 2 . . . A 27 ASP HB2 . 18784 1 237 . 1 1 27 27 ASP HB3 H 1 3.003 0.004 . 2 . . . A 27 ASP HB3 . 18784 1 238 . 1 1 27 27 ASP CA C 13 51.059 0.000 . 1 . . . A 27 ASP CA . 18784 1 239 . 1 1 27 27 ASP CB C 13 38.844 0.000 . 1 . . . A 27 ASP CB . 18784 1 240 . 1 1 28 28 PRO HA H 1 4.293 0.002 . 1 . . . A 28 PRO HA . 18784 1 241 . 1 1 28 28 PRO HB2 H 1 1.996 0.003 . 2 . . . A 28 PRO HB2 . 18784 1 242 . 1 1 28 28 PRO HB3 H 1 1.916 0.004 . 2 . . . A 28 PRO HB3 . 18784 1 243 . 1 1 28 28 PRO HG2 H 1 0.926 0.003 . 2 . . . A 28 PRO HG2 . 18784 1 244 . 1 1 28 28 PRO HG3 H 1 1.585 0.002 . 2 . . . A 28 PRO HG3 . 18784 1 245 . 1 1 28 28 PRO HD2 H 1 3.406 0.002 . 2 . . . A 28 PRO HD2 . 18784 1 246 . 1 1 28 28 PRO HD3 H 1 3.481 0.002 . 2 . . . A 28 PRO HD3 . 18784 1 247 . 1 1 28 28 PRO CA C 13 63.747 0.000 . 1 . . . A 28 PRO CA . 18784 1 248 . 1 1 28 28 PRO CB C 13 34.603 0.003 . 1 . . . A 28 PRO CB . 18784 1 249 . 1 1 28 28 PRO CG C 13 23.254 0.000 . 1 . . . A 28 PRO CG . 18784 1 250 . 1 1 28 28 PRO CD C 13 50.562 0.001 . 1 . . . A 28 PRO CD . 18784 1 251 . 1 1 29 29 TYR H H 1 7.422 0.001 . 1 . . . A 29 TYR H . 18784 1 252 . 1 1 29 29 TYR HA H 1 5.436 0.002 . 1 . . . A 29 TYR HA . 18784 1 253 . 1 1 29 29 TYR HB2 H 1 3.032 0.003 . 2 . . . A 29 TYR HB2 . 18784 1 254 . 1 1 29 29 TYR HB3 H 1 3.329 0.003 . 2 . . . A 29 TYR HB3 . 18784 1 255 . 1 1 29 29 TYR HD1 H 1 7.170 0.002 . 3 . . . A 29 TYR HD1 . 18784 1 256 . 1 1 29 29 TYR HD2 H 1 7.170 0.002 . 3 . . . A 29 TYR HD2 . 18784 1 257 . 1 1 29 29 TYR HE1 H 1 6.788 0.002 . 3 . . . A 29 TYR HE1 . 18784 1 258 . 1 1 29 29 TYR HE2 H 1 6.788 0.002 . 3 . . . A 29 TYR HE2 . 18784 1 259 . 1 1 29 29 TYR CA C 13 57.706 0.000 . 1 . . . A 29 TYR CA . 18784 1 260 . 1 1 29 29 TYR CB C 13 40.794 0.001 . 1 . . . A 29 TYR CB . 18784 1 261 . 1 1 29 29 TYR CD1 C 13 133.135 0.000 . 3 . . . A 29 TYR CD1 . 18784 1 262 . 1 1 29 29 TYR CD2 C 13 133.135 0.000 . 3 . . . A 29 TYR CD2 . 18784 1 263 . 1 1 29 29 TYR CE1 C 13 119.067 0.000 . 3 . . . A 29 TYR CE1 . 18784 1 264 . 1 1 29 29 TYR CE2 C 13 119.067 0.000 . 3 . . . A 29 TYR CE2 . 18784 1 265 . 1 1 30 30 GLY H H 1 8.457 0.001 . 1 . . . A 30 GLY H . 18784 1 266 . 1 1 30 30 GLY HA2 H 1 3.805 0.002 . 2 . . . A 30 GLY HA2 . 18784 1 267 . 1 1 30 30 GLY HA3 H 1 4.173 0.002 . 2 . . . A 30 GLY HA3 . 18784 1 268 . 1 1 30 30 GLY CA C 13 47.246 0.001 . 1 . . . A 30 GLY CA . 18784 1 269 . 1 1 31 31 ILE H H 1 8.636 0.001 . 1 . . . A 31 ILE H . 18784 1 270 . 1 1 31 31 ILE HA H 1 4.790 0.003 . 1 . . . A 31 ILE HA . 18784 1 271 . 1 1 31 31 ILE HB H 1 1.692 0.002 . 1 . . . A 31 ILE HB . 18784 1 272 . 1 1 31 31 ILE HG12 H 1 1.207 0.002 . 2 . . . A 31 ILE HG12 . 18784 1 273 . 1 1 31 31 ILE HG13 H 1 1.545 0.002 . 2 . . . A 31 ILE HG13 . 18784 1 274 . 1 1 31 31 ILE HG21 H 1 0.543 0.002 . 1 . . . A 31 ILE HG21 . 18784 1 275 . 1 1 31 31 ILE HG22 H 1 0.543 0.002 . 1 . . . A 31 ILE HG22 . 18784 1 276 . 1 1 31 31 ILE HG23 H 1 0.543 0.002 . 1 . . . A 31 ILE HG23 . 18784 1 277 . 1 1 31 31 ILE HD11 H 1 0.864 0.003 . 1 . . . A 31 ILE HD11 . 18784 1 278 . 1 1 31 31 ILE HD12 H 1 0.864 0.003 . 1 . . . A 31 ILE HD12 . 18784 1 279 . 1 1 31 31 ILE HD13 H 1 0.864 0.003 . 1 . . . A 31 ILE HD13 . 18784 1 280 . 1 1 31 31 ILE CA C 13 59.121 0.000 . 1 . . . A 31 ILE CA . 18784 1 281 . 1 1 31 31 ILE CB C 13 41.503 0.000 . 1 . . . A 31 ILE CB . 18784 1 282 . 1 1 31 31 ILE CG1 C 13 27.931 0.003 . 1 . . . A 31 ILE CG1 . 18784 1 283 . 1 1 31 31 ILE CG2 C 13 17.626 0.000 . 1 . . . A 31 ILE CG2 . 18784 1 284 . 1 1 31 31 ILE CD1 C 13 12.210 0.000 . 1 . . . A 31 ILE CD1 . 18784 1 285 . 1 1 32 32 CYS H H 1 8.187 0.001 . 1 . . . A 32 CYS H . 18784 1 286 . 1 1 32 32 CYS HA H 1 5.183 0.002 . 1 . . . A 32 CYS HA . 18784 1 287 . 1 1 32 32 CYS HB2 H 1 3.327 0.003 . 2 . . . A 32 CYS HB2 . 18784 1 288 . 1 1 32 32 CYS HB3 H 1 2.604 0.004 . 2 . . . A 32 CYS HB3 . 18784 1 289 . 1 1 32 32 CYS CA C 13 55.648 0.000 . 1 . . . A 32 CYS CA . 18784 1 290 . 1 1 32 32 CYS CB C 13 41.925 0.003 . 1 . . . A 32 CYS CB . 18784 1 291 . 1 1 33 33 TYR H H 1 9.324 0.001 . 1 . . . A 33 TYR H . 18784 1 292 . 1 1 33 33 TYR HA H 1 4.954 0.002 . 1 . . . A 33 TYR HA . 18784 1 293 . 1 1 33 33 TYR HB2 H 1 2.604 0.002 . 2 . . . A 33 TYR HB2 . 18784 1 294 . 1 1 33 33 TYR HB3 H 1 3.045 0.002 . 2 . . . A 33 TYR HB3 . 18784 1 295 . 1 1 33 33 TYR HD1 H 1 7.183 0.002 . 3 . . . A 33 TYR HD1 . 18784 1 296 . 1 1 33 33 TYR HD2 H 1 7.183 0.002 . 3 . . . A 33 TYR HD2 . 18784 1 297 . 1 1 33 33 TYR HE1 H 1 6.667 0.002 . 3 . . . A 33 TYR HE1 . 18784 1 298 . 1 1 33 33 TYR HE2 H 1 6.667 0.002 . 3 . . . A 33 TYR HE2 . 18784 1 299 . 1 1 33 33 TYR CA C 13 57.646 0.000 . 1 . . . A 33 TYR CA . 18784 1 300 . 1 1 33 33 TYR CB C 13 43.476 0.000 . 1 . . . A 33 TYR CB . 18784 1 301 . 1 1 33 33 TYR CD1 C 13 134.236 0.000 . 3 . . . A 33 TYR CD1 . 18784 1 302 . 1 1 33 33 TYR CD2 C 13 134.236 0.000 . 3 . . . A 33 TYR CD2 . 18784 1 303 . 1 1 33 33 TYR CE1 C 13 118.337 0.000 . 3 . . . A 33 TYR CE1 . 18784 1 304 . 1 1 33 33 TYR CE2 C 13 118.337 0.000 . 3 . . . A 33 TYR CE2 . 18784 1 305 . 1 1 34 34 ILE H H 1 8.078 0.002 . 1 . . . A 34 ILE H . 18784 1 306 . 1 1 34 34 ILE HA H 1 4.393 0.002 . 1 . . . A 34 ILE HA . 18784 1 307 . 1 1 34 34 ILE HB H 1 1.755 0.003 . 1 . . . A 34 ILE HB . 18784 1 308 . 1 1 34 34 ILE HG12 H 1 1.094 0.002 . 2 . . . A 34 ILE HG12 . 18784 1 309 . 1 1 34 34 ILE HG13 H 1 1.623 0.003 . 2 . . . A 34 ILE HG13 . 18784 1 310 . 1 1 34 34 ILE HG21 H 1 0.957 0.002 . 1 . . . A 34 ILE HG21 . 18784 1 311 . 1 1 34 34 ILE HG22 H 1 0.957 0.002 . 1 . . . A 34 ILE HG22 . 18784 1 312 . 1 1 34 34 ILE HG23 H 1 0.957 0.002 . 1 . . . A 34 ILE HG23 . 18784 1 313 . 1 1 34 34 ILE HD11 H 1 0.885 0.003 . 1 . . . A 34 ILE HD11 . 18784 1 314 . 1 1 34 34 ILE HD12 H 1 0.885 0.003 . 1 . . . A 34 ILE HD12 . 18784 1 315 . 1 1 34 34 ILE HD13 H 1 0.885 0.003 . 1 . . . A 34 ILE HD13 . 18784 1 316 . 1 1 34 34 ILE CA C 13 61.003 0.000 . 1 . . . A 34 ILE CA . 18784 1 317 . 1 1 34 34 ILE CB C 13 39.718 0.000 . 1 . . . A 34 ILE CB . 18784 1 318 . 1 1 34 34 ILE CG1 C 13 28.572 0.000 . 1 . . . A 34 ILE CG1 . 18784 1 319 . 1 1 34 34 ILE CG2 C 13 17.073 0.000 . 1 . . . A 34 ILE CG2 . 18784 1 320 . 1 1 34 34 ILE CD1 C 13 13.473 0.000 . 1 . . . A 34 ILE CD1 . 18784 1 321 . 1 1 35 35 ILE H H 1 8.170 0.001 . 1 . . . A 35 ILE H . 18784 1 322 . 1 1 35 35 ILE HA H 1 4.445 0.002 . 1 . . . A 35 ILE HA . 18784 1 323 . 1 1 35 35 ILE HB H 1 1.933 0.003 . 1 . . . A 35 ILE HB . 18784 1 324 . 1 1 35 35 ILE HG12 H 1 1.306 0.003 . 2 . . . A 35 ILE HG12 . 18784 1 325 . 1 1 35 35 ILE HG13 H 1 1.528 0.003 . 2 . . . A 35 ILE HG13 . 18784 1 326 . 1 1 35 35 ILE HG21 H 1 0.951 0.004 . 1 . . . A 35 ILE HG21 . 18784 1 327 . 1 1 35 35 ILE HG22 H 1 0.951 0.004 . 1 . . . A 35 ILE HG22 . 18784 1 328 . 1 1 35 35 ILE HG23 H 1 0.951 0.004 . 1 . . . A 35 ILE HG23 . 18784 1 329 . 1 1 35 35 ILE HD11 H 1 0.915 0.002 . 1 . . . A 35 ILE HD11 . 18784 1 330 . 1 1 35 35 ILE HD12 H 1 0.915 0.002 . 1 . . . A 35 ILE HD12 . 18784 1 331 . 1 1 35 35 ILE HD13 H 1 0.915 0.002 . 1 . . . A 35 ILE HD13 . 18784 1 332 . 1 1 35 35 ILE CA C 13 59.831 0.000 . 1 . . . A 35 ILE CA . 18784 1 333 . 1 1 35 35 ILE CB C 13 39.736 0.000 . 1 . . . A 35 ILE CB . 18784 1 334 . 1 1 35 35 ILE CG1 C 13 27.798 0.003 . 1 . . . A 35 ILE CG1 . 18784 1 335 . 1 1 35 35 ILE CG2 C 13 17.759 0.000 . 1 . . . A 35 ILE CG2 . 18784 1 336 . 1 1 35 35 ILE CD1 C 13 13.546 0.000 . 1 . . . A 35 ILE CD1 . 18784 1 stop_ save_