################################### # 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 51003 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name N23PPS148A:ddTHF:NADP+ _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 51003 1 2 '3D HNCACB' . . . 51003 1 3 '3D CBCACONH' . . . 51003 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51003 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 2 2 ILE H H 1 9.3090 0.01 . 1 . . . . . 2 ILE HN . 51003 1 2 . 1 . 1 2 2 ILE N N 15 124.0807 0.01 . 1 . . . . . 2 ILE N . 51003 1 3 . 1 . 1 3 3 SER H H 1 9.3506 0.01 . 1 . . . . . 3 SER HN . 51003 1 4 . 1 . 1 3 3 SER N N 15 125.8026 0.01 . 1 . . . . . 3 SER N . 51003 1 5 . 1 . 1 4 4 LEU H H 1 8.4934 0.01 . 1 . . . . . 4 LEU HN . 51003 1 6 . 1 . 1 4 4 LEU N N 15 121.9763 0.01 . 1 . . . . . 4 LEU N . 51003 1 7 . 1 . 1 5 5 ILE H H 1 8.5425 0.01 . 1 . . . . . 5 ILE HN . 51003 1 8 . 1 . 1 5 5 ILE N N 15 118.2041 0.01 . 1 . . . . . 5 ILE N . 51003 1 9 . 1 . 1 6 6 ALA H H 1 8.8694 0.01 . 1 . . . . . 6 ALA HN . 51003 1 10 . 1 . 1 6 6 ALA N N 15 132.2677 0.01 . 1 . . . . . 6 ALA N . 51003 1 11 . 1 . 1 8 8 LEU H H 1 9.2528 0.01 . 1 . . . . . 8 LEU HN . 51003 1 12 . 1 . 1 8 8 LEU N N 15 124.0800 0.01 . 1 . . . . . 8 LEU N . 51003 1 13 . 1 . 1 9 9 ALA H H 1 8.3524 0.01 . 1 . . . . . 9 ALA HN . 51003 1 14 . 1 . 1 9 9 ALA N N 15 125.6815 0.01 . 1 . . . . . 9 ALA N . 51003 1 15 . 1 . 1 10 10 VAL H H 1 7.4994 0.01 . 1 . . . . . 10 VAL HN . 51003 1 16 . 1 . 1 10 10 VAL N N 15 117.8965 0.01 . 1 . . . . . 10 VAL N . 51003 1 17 . 1 . 1 11 11 ASP H H 1 9.0543 0.01 . 1 . . . . . 11 ASP HN . 51003 1 18 . 1 . 1 11 11 ASP N N 15 122.4131 0.01 . 1 . . . . . 11 ASP N . 51003 1 19 . 1 . 1 12 12 ARG H H 1 8.4895 0.01 . 1 . . . . . 12 ARG HN . 51003 1 20 . 1 . 1 12 12 ARG N N 15 107.2578 0.01 . 1 . . . . . 12 ARG N . 51003 1 21 . 1 . 1 13 13 VAL H H 1 7.1349 0.01 . 1 . . . . . 13 VAL HN . 51003 1 22 . 1 . 1 13 13 VAL N N 15 120.5417 0.01 . 1 . . . . . 13 VAL N . 51003 1 23 . 1 . 1 14 14 ILE H H 1 8.6439 0.01 . 1 . . . . . 14 ILE HN . 51003 1 24 . 1 . 1 14 14 ILE N N 15 113.0379 0.01 . 1 . . . . . 14 ILE N . 51003 1 25 . 1 . 1 15 15 GLY H H 1 7.6000 0.01 . 1 . . . . . 15 GLY HN . 51003 1 26 . 1 . 1 15 15 GLY N N 15 109.5080 0.01 . 1 . . . . . 15 GLY N . 51003 1 27 . 1 . 1 16 16 MET H H 1 8.6098 0.01 . 1 . . . . . 16 MET HN . 51003 1 28 . 1 . 1 16 16 MET N N 15 120.5758 0.01 . 1 . . . . . 16 MET N . 51003 1 29 . 1 . 1 17 17 GLU H H 1 10.2803 0.01 . 1 . . . . . 17 GLU HN . 51003 1 30 . 1 . 1 17 17 GLU N N 15 131.6967 0.01 . 1 . . . . . 17 GLU N . 51003 1 31 . 1 . 1 18 18 ASN H H 1 9.6983 0.01 . 1 . . . . . 18 ASN HN . 51003 1 32 . 1 . 1 18 18 ASN N N 15 114.4557 0.01 . 1 . . . . . 18 ASN N . 51003 1 33 . 1 . 1 19 19 ALA H H 1 7.7544 0.01 . 1 . . . . . 19 ALA HN . 51003 1 34 . 1 . 1 19 19 ALA N N 15 120.8456 0.01 . 1 . . . . . 19 ALA N . 51003 1 35 . 1 . 1 20 20 MET H H 1 8.3568 0.01 . 1 . . . . . 20 MET HN . 51003 1 36 . 1 . 1 20 20 MET N N 15 120.1530 0.01 . 1 . . . . . 20 MET N . 51003 1 37 . 1 . 1 22 22 TRP H H 1 6.4400 0.01 . 1 . . . . . 22 TRP HN . 51003 1 38 . 1 . 1 22 22 TRP HE1 H 1 10.4400 0.01 . 1 . . . . . 22 TRP HE1 . 51003 1 39 . 1 . 1 22 22 TRP N N 15 114.7300 0.01 . 1 . . . . . 22 TRP N . 51003 1 40 . 1 . 1 22 22 TRP NE1 N 15 131.3800 0.01 . 1 . . . . . 22 TRP NE1 . 51003 1 41 . 1 . 1 27 27 ALA H H 1 9.1322 0.01 . 1 . . . . . 26 ALA HN . 51003 1 42 . 1 . 1 27 27 ALA N N 15 120.0409 0.01 . 1 . . . . . 26 ALA N . 51003 1 43 . 1 . 1 28 28 ASP H H 1 7.2630 0.01 . 1 . . . . . 27 ASP HN . 51003 1 44 . 1 . 1 28 28 ASP N N 15 119.2355 0.01 . 1 . . . . . 27 ASP N . 51003 1 45 . 1 . 1 29 29 LEU H H 1 8.0805 0.01 . 1 . . . . . 28 LEU HN . 51003 1 46 . 1 . 1 29 29 LEU N N 15 120.8784 0.01 . 1 . . . . . 28 LEU N . 51003 1 47 . 1 . 1 30 30 ALA H H 1 8.0120 0.01 . 1 . . . . . 29 ALA HN . 51003 1 48 . 1 . 1 30 30 ALA N N 15 120.5960 0.01 . 1 . . . . . 29 ALA N . 51003 1 49 . 1 . 1 31 31 TRP H H 1 7.5418 0.01 . 1 . . . . . 30 TRP HN . 51003 1 50 . 1 . 1 31 31 TRP HE1 H 1 10.3900 0.01 . 1 . . . . . 30 TRP HE1 . 51003 1 51 . 1 . 1 31 31 TRP N N 15 124.0637 0.01 . 1 . . . . . 30 TRP N . 51003 1 52 . 1 . 1 31 31 TRP NE1 N 15 130.3900 0.01 . 1 . . . . . 30 TRP NE1 . 51003 1 53 . 1 . 1 32 32 PHE H H 1 9.2694 0.01 . 1 . . . . . 31 PHE HN . 51003 1 54 . 1 . 1 32 32 PHE N N 15 123.1578 0.01 . 1 . . . . . 31 PHE N . 51003 1 55 . 1 . 1 33 33 LYS H H 1 8.7130 0.01 . 1 . . . . . 32 LYS HN . 51003 1 56 . 1 . 1 33 33 LYS N N 15 123.1755 0.01 . 1 . . . . . 32 LYS N . 51003 1 57 . 1 . 1 34 34 ARG H H 1 8.2069 0.01 . 1 . . . . . 33 ARG HN . 51003 1 58 . 1 . 1 34 34 ARG N N 15 117.1872 0.01 . 1 . . . . . 33 ARG N . 51003 1 59 . 1 . 1 35 35 ASN H H 1 7.1280 0.01 . 1 . . . . . 34 ASN HN . 51003 1 60 . 1 . 1 35 35 ASN N N 15 111.3700 0.01 . 1 . . . . . 34 ASN N . 51003 1 61 . 1 . 1 36 36 THR H H 1 7.1271 0.01 . 1 . . . . . 35 THR HN . 51003 1 62 . 1 . 1 36 36 THR N N 15 107.1300 0.01 . 1 . . . . . 35 THR N . 51003 1 63 . 1 . 1 37 37 LEU H H 1 7.4600 0.01 . 1 . . . . . 36 LEU HN . 51003 1 64 . 1 . 1 37 37 LEU N N 15 122.0071 0.01 . 1 . . . . . 36 LEU N . 51003 1 65 . 1 . 1 38 38 ASN H H 1 7.9095 0.01 . 1 . . . . . 37 ASN HN . 51003 1 66 . 1 . 1 38 38 ASN N N 15 112.8070 0.01 . 1 . . . . . 37 ASN N . 51003 1 67 . 1 . 1 39 39 LYS H H 1 7.8081 0.01 . 1 . . . . . 38 LYS HN . 51003 1 68 . 1 . 1 39 39 LYS N N 15 119.7500 0.01 . 1 . . . . . 38 LYS N . 51003 1 69 . 1 . 1 41 41 VAL H H 1 8.6974 0.01 . 1 . . . . . 40 VAL HN . 51003 1 70 . 1 . 1 41 41 VAL N N 15 113.5626 0.01 . 1 . . . . . 40 VAL N . 51003 1 71 . 1 . 1 42 42 ILE H H 1 8.4051 0.01 . 1 . . . . . 41 ILE HN . 51003 1 72 . 1 . 1 42 42 ILE N N 15 121.6442 0.01 . 1 . . . . . 41 ILE N . 51003 1 73 . 1 . 1 43 43 MET H H 1 9.0344 0.01 . 1 . . . . . 42 MET HN . 51003 1 74 . 1 . 1 43 43 MET N N 15 123.9661 0.01 . 1 . . . . . 42 MET N . 51003 1 75 . 1 . 1 44 44 GLY H H 1 9.0602 0.01 . 1 . . . . . 43 GLY HN . 51003 1 76 . 1 . 1 44 44 GLY N N 15 105.6677 0.01 . 1 . . . . . 43 GLY N . 51003 1 77 . 1 . 1 45 45 ARG H H 1 7.6480 0.01 . 1 . . . . . 44 ARG HN . 51003 1 78 . 1 . 1 45 45 ARG N N 15 119.5200 0.01 . 1 . . . . . 44 ARG N . 51003 1 79 . 1 . 1 46 46 HIS H H 1 7.3761 0.01 . 1 . . . . . 45 HIS HN . 51003 1 80 . 1 . 1 46 46 HIS N N 15 114.0652 0.01 . 1 . . . . . 45 HIS N . 51003 1 81 . 1 . 1 47 47 THR H H 1 8.0185 0.01 . 1 . . . . . 46 THR HN . 51003 1 82 . 1 . 1 47 47 THR N N 15 119.7175 0.01 . 1 . . . . . 46 THR N . 51003 1 83 . 1 . 1 48 48 TRP H H 1 8.3639 0.01 . 1 . . . . . 47 TRP HN . 51003 1 84 . 1 . 1 48 48 TRP HE1 H 1 10.3100 0.01 . 1 . . . . . 47 TRP HE1 . 51003 1 85 . 1 . 1 48 48 TRP N N 15 124.4016 0.01 . 1 . . . . . 47 TRP N . 51003 1 86 . 1 . 1 48 48 TRP NE1 N 15 128.2400 0.01 . 1 . . . . . 47 TRP NE1 . 51003 1 87 . 1 . 1 49 49 GLU H H 1 8.1530 0.01 . 1 . . . . . 48 GLU HN . 51003 1 88 . 1 . 1 49 49 GLU N N 15 118.3610 0.01 . 1 . . . . . 48 GLU N . 51003 1 89 . 1 . 1 50 50 SER H H 1 7.6640 0.01 . 1 . . . . . 49 SER HN . 51003 1 90 . 1 . 1 50 50 SER N N 15 113.6243 0.01 . 1 . . . . . 49 SER N . 51003 1 91 . 1 . 1 51 51 ILE H H 1 7.6207 0.01 . 1 . . . . . 50 ILE HN . 51003 1 92 . 1 . 1 51 51 ILE N N 15 123.6399 0.01 . 1 . . . . . 50 ILE N . 51003 1 93 . 1 . 1 52 52 GLY H H 1 7.5502 0.01 . 1 . . . . . 51 GLY HN . 51003 1 94 . 1 . 1 52 52 GLY N N 15 105.0388 0.01 . 1 . . . . . 51 GLY N . 51003 1 95 . 1 . 1 53 53 ARG H H 1 6.7120 0.01 . 1 . . . . . 52 ARG HN . 51003 1 96 . 1 . 1 53 53 ARG N N 15 116.3440 0.01 . 1 . . . . . 52 ARG N . 51003 1 97 . 1 . 1 55 55 LEU H H 1 9.5256 0.01 . 1 . . . . . 54 LEU HN . 51003 1 98 . 1 . 1 55 55 LEU N N 15 125.5835 0.01 . 1 . . . . . 54 LEU N . 51003 1 99 . 1 . 1 58 58 ARG H H 1 7.1891 0.01 . 1 . . . . . 57 ARG HN . 51003 1 100 . 1 . 1 58 58 ARG N N 15 117.9174 0.01 . 1 . . . . . 57 ARG N . 51003 1 101 . 1 . 1 59 59 LYS H H 1 7.4670 0.01 . 1 . . . . . 58 LYS HN . 51003 1 102 . 1 . 1 59 59 LYS N N 15 123.3636 0.01 . 1 . . . . . 58 LYS N . 51003 1 103 . 1 . 1 60 60 ASN H H 1 9.0219 0.01 . 1 . . . . . 59 ASN HN . 51003 1 104 . 1 . 1 60 60 ASN N N 15 126.1517 0.01 . 1 . . . . . 59 ASN N . 51003 1 105 . 1 . 1 61 61 ILE H H 1 8.7590 0.01 . 1 . . . . . 60 ILE HN . 51003 1 106 . 1 . 1 61 61 ILE N N 15 126.3489 0.01 . 1 . . . . . 60 ILE N . 51003 1 107 . 1 . 1 62 62 ILE H H 1 8.8128 0.01 . 1 . . . . . 61 ILE HN . 51003 1 108 . 1 . 1 62 62 ILE N N 15 127.6498 0.01 . 1 . . . . . 61 ILE N . 51003 1 109 . 1 . 1 63 63 LEU H H 1 8.2337 0.01 . 1 . . . . . 62 LEU HN . 51003 1 110 . 1 . 1 63 63 LEU N N 15 125.8329 0.01 . 1 . . . . . 62 LEU N . 51003 1 111 . 1 . 1 64 64 SER H H 1 8.6400 0.01 . 1 . . . . . 63 SER HN . 51003 1 112 . 1 . 1 64 64 SER N N 15 115.4400 0.01 . 1 . . . . . 63 SER N . 51003 1 113 . 1 . 1 65 65 SER H H 1 10.1360 0.01 . 1 . . . . . 64 SER HN . 51003 1 114 . 1 . 1 65 65 SER N N 15 122.7830 0.01 . 1 . . . . . 64 SER N . 51003 1 115 . 1 . 1 66 66 GLN H H 1 8.6025 0.01 . 1 . . . . . 65 GLN HN . 51003 1 116 . 1 . 1 66 66 GLN N N 15 123.0364 0.01 . 1 . . . . . 65 GLN N . 51003 1 117 . 1 . 1 68 68 GLY H H 1 7.5543 0.01 . 1 . . . . . 67 GLY HN . 51003 1 118 . 1 . 1 68 68 GLY N N 15 108.8872 0.01 . 1 . . . . . 67 GLY N . 51003 1 119 . 1 . 1 69 69 THR H H 1 6.0490 0.01 . 1 . . . . . 68 THR HN . 51003 1 120 . 1 . 1 69 69 THR N N 15 106.3565 0.01 . 1 . . . . . 68 THR N . 51003 1 121 . 1 . 1 70 70 ASP H H 1 7.2871 0.01 . 1 . . . . . 69 ASP HN . 51003 1 122 . 1 . 1 70 70 ASP N N 15 120.4153 0.01 . 1 . . . . . 69 ASP N . 51003 1 123 . 1 . 1 71 71 ASP H H 1 8.8200 0.01 . 1 . . . . . 70 ASP HN . 51003 1 124 . 1 . 1 71 71 ASP N N 15 126.7255 0.01 . 1 . . . . . 70 ASP N . 51003 1 125 . 1 . 1 72 72 ARG H H 1 8.8289 0.01 . 1 . . . . . 71 ARG HN . 51003 1 126 . 1 . 1 72 72 ARG N N 15 118.3240 0.01 . 1 . . . . . 71 ARG N . 51003 1 127 . 1 . 1 73 73 VAL H H 1 7.2090 0.01 . 1 . . . . . 72 VAL HN . 51003 1 128 . 1 . 1 73 73 VAL N N 15 108.3140 0.01 . 1 . . . . . 72 VAL N . 51003 1 129 . 1 . 1 74 74 THR H H 1 7.9288 0.01 . 1 . . . . . 73 THR HN . 51003 1 130 . 1 . 1 74 74 THR N N 15 117.2764 0.01 . 1 . . . . . 73 THR N . 51003 1 131 . 1 . 1 75 75 TRP H H 1 8.7396 0.01 . 1 . . . . . 74 TRP HN . 51003 1 132 . 1 . 1 75 75 TRP HE1 H 1 10.1900 0.01 . 1 . . . . . 74 TRP HE1 . 51003 1 133 . 1 . 1 75 75 TRP N N 15 128.9872 0.01 . 1 . . . . . 74 TRP N . 51003 1 134 . 1 . 1 75 75 TRP NE1 N 15 130.3700 0.01 . 1 . . . . . 74 TRP NE1 . 51003 1 135 . 1 . 1 76 76 VAL H H 1 9.1285 0.01 . 1 . . . . . 75 VAL HN . 51003 1 136 . 1 . 1 76 76 VAL N N 15 116.5201 0.01 . 1 . . . . . 75 VAL N . 51003 1 137 . 1 . 1 77 77 LYS H H 1 8.2630 0.01 . 1 . . . . . 76 LYS HN . 51003 1 138 . 1 . 1 77 77 LYS N N 15 116.0210 0.01 . 1 . . . . . 76 LYS N . 51003 1 139 . 1 . 1 78 78 SER H H 1 7.1880 0.01 . 1 . . . . . 77 SER HN . 51003 1 140 . 1 . 1 78 78 SER N N 15 108.8370 0.01 . 1 . . . . . 77 SER N . 51003 1 141 . 1 . 1 79 79 VAL H H 1 8.8758 0.01 . 1 . . . . . 78 VAL HN . 51003 1 142 . 1 . 1 79 79 VAL N N 15 122.6383 0.01 . 1 . . . . . 78 VAL N . 51003 1 143 . 1 . 1 80 80 ASP H H 1 8.4216 0.01 . 1 . . . . . 79 ASP HN . 51003 1 144 . 1 . 1 80 80 ASP N N 15 118.1521 0.01 . 1 . . . . . 79 ASP N . 51003 1 145 . 1 . 1 81 81 GLU H H 1 7.9480 0.01 . 1 . . . . . 80 GLU HN . 51003 1 146 . 1 . 1 81 81 GLU N N 15 120.6840 0.01 . 1 . . . . . 80 GLU N . 51003 1 147 . 1 . 1 82 82 ALA H H 1 8.1847 0.01 . 1 . . . . . 81 ALA HN . 51003 1 148 . 1 . 1 82 82 ALA N N 15 122.6629 0.01 . 1 . . . . . 81 ALA N . 51003 1 149 . 1 . 1 83 83 ILE H H 1 7.9800 0.01 . 1 . . . . . 82 ILE HN . 51003 1 150 . 1 . 1 83 83 ILE N N 15 116.1419 0.01 . 1 . . . . . 82 ILE N . 51003 1 151 . 1 . 1 84 84 ALA H H 1 8.1276 0.01 . 1 . . . . . 83 ALA HN . 51003 1 152 . 1 . 1 84 84 ALA N N 15 124.0830 0.01 . 1 . . . . . 83 ALA N . 51003 1 153 . 1 . 1 85 85 ALA H H 1 8.0354 0.01 . 1 . . . . . 84 ALA HN . 51003 1 154 . 1 . 1 85 85 ALA N N 15 119.3015 0.01 . 1 . . . . . 84 ALA N . 51003 1 155 . 1 . 1 86 86 CYS H H 1 7.3930 0.01 . 1 . . . . . 85 CYS HN . 51003 1 156 . 1 . 1 86 86 CYS N N 15 114.5430 0.01 . 1 . . . . . 85 CYS N . 51003 1 157 . 1 . 1 87 87 GLY H H 1 7.2178 0.01 . 1 . . . . . 86 GLY HN . 51003 1 158 . 1 . 1 87 87 GLY N N 15 103.2809 0.01 . 1 . . . . . 86 GLY N . 51003 1 159 . 1 . 1 89 89 VAL H H 1 7.2430 0.01 . 1 . . . . . 88 VAL HN . 51003 1 160 . 1 . 1 89 89 VAL N N 15 114.7420 0.01 . 1 . . . . . 88 VAL N . 51003 1 161 . 1 . 1 91 91 GLU H H 1 7.6751 0.01 . 1 . . . . . 90 GLU HN . 51003 1 162 . 1 . 1 91 91 GLU N N 15 116.6031 0.01 . 1 . . . . . 90 GLU N . 51003 1 163 . 1 . 1 92 92 ILE H H 1 8.8386 0.01 . 1 . . . . . 91 ILE HN . 51003 1 164 . 1 . 1 92 92 ILE N N 15 130.0170 0.01 . 1 . . . . . 91 ILE N . 51003 1 165 . 1 . 1 93 93 MET H H 1 7.9050 0.01 . 1 . . . . . 92 MET HN . 51003 1 166 . 1 . 1 93 93 MET N N 15 121.7574 0.01 . 1 . . . . . 92 MET N . 51003 1 167 . 1 . 1 94 94 VAL H H 1 9.3855 0.01 . 1 . . . . . 93 VAL HN . 51003 1 168 . 1 . 1 94 94 VAL N N 15 124.8139 0.01 . 1 . . . . . 93 VAL N . 51003 1 169 . 1 . 1 95 95 ILE H H 1 8.8970 0.01 . 1 . . . . . 94 ILE HN . 51003 1 170 . 1 . 1 95 95 ILE N N 15 119.4110 0.01 . 1 . . . . . 94 ILE N . 51003 1 171 . 1 . 1 96 96 GLY H H 1 6.1671 0.01 . 1 . . . . . 95 GLY HN . 51003 1 172 . 1 . 1 96 96 GLY N N 15 102.7865 0.01 . 1 . . . . . 95 GLY N . 51003 1 173 . 1 . 1 97 97 GLY H H 1 8.2452 0.01 . 1 . . . . . 96 GLY HN . 51003 1 174 . 1 . 1 97 97 GLY N N 15 111.9801 0.01 . 1 . . . . . 96 GLY N . 51003 1 175 . 1 . 1 98 98 GLY H H 1 7.4063 0.01 . 1 . . . . . 97 GLY HN . 51003 1 176 . 1 . 1 98 98 GLY N N 15 109.9549 0.01 . 1 . . . . . 97 GLY N . 51003 1 177 . 1 . 1 99 99 ARG H H 1 9.4611 0.01 . 1 . . . . . 98 ARG HN . 51003 1 178 . 1 . 1 99 99 ARG N N 15 122.8286 0.01 . 1 . . . . . 98 ARG N . 51003 1 179 . 1 . 1 100 100 VAL H H 1 7.3442 0.01 . 1 . . . . . 99 VAL HN . 51003 1 180 . 1 . 1 100 100 VAL N N 15 122.0504 0.01 . 1 . . . . . 99 VAL N . 51003 1 181 . 1 . 1 101 101 TYR H H 1 9.5030 0.01 . 1 . . . . . 100 TYR HN . 51003 1 182 . 1 . 1 101 101 TYR N N 15 119.5230 0.01 . 1 . . . . . 100 TYR N . 51003 1 183 . 1 . 1 102 102 GLU H H 1 8.1610 0.01 . 1 . . . . . 101 GLU HN . 51003 1 184 . 1 . 1 102 102 GLU N N 15 116.4390 0.01 . 1 . . . . . 101 GLU N . 51003 1 185 . 1 . 1 103 103 GLN H H 1 7.2310 0.01 . 1 . . . . . 102 GLN HN . 51003 1 186 . 1 . 1 103 103 GLN N N 15 114.2578 0.01 . 1 . . . . . 102 GLN N . 51003 1 187 . 1 . 1 104 104 PHE H H 1 8.0300 0.01 . 1 . . . . . 103 PHE HN . 51003 1 188 . 1 . 1 104 104 PHE N N 15 113.3150 0.01 . 1 . . . . . 103 PHE N . 51003 1 189 . 1 . 1 105 105 LEU H H 1 8.3805 0.01 . 1 . . . . . 104 LEU HN . 51003 1 190 . 1 . 1 105 105 LEU N N 15 123.6184 0.01 . 1 . . . . . 104 LEU N . 51003 1 191 . 1 . 1 107 107 LYS H H 1 7.3810 0.01 . 1 . . . . . 106 LYS HN . 51003 1 192 . 1 . 1 107 107 LYS N N 15 112.9450 0.01 . 1 . . . . . 106 LYS N . 51003 1 193 . 1 . 1 108 108 ALA H H 1 7.9340 0.01 . 1 . . . . . 107 ALA HN . 51003 1 194 . 1 . 1 108 108 ALA N N 15 122.5041 0.01 . 1 . . . . . 107 ALA N . 51003 1 195 . 1 . 1 109 109 GLN H H 1 9.2467 0.01 . 1 . . . . . 108 GLN HN . 51003 1 196 . 1 . 1 109 109 GLN N N 15 118.5420 0.01 . 1 . . . . . 108 GLN N . 51003 1 197 . 1 . 1 110 110 LYS H H 1 7.7654 0.01 . 1 . . . . . 109 LYS HN . 51003 1 198 . 1 . 1 110 110 LYS N N 15 120.1550 0.01 . 1 . . . . . 109 LYS N . 51003 1 199 . 1 . 1 111 111 LEU H H 1 8.9990 0.01 . 1 . . . . . 110 LEU HN . 51003 1 200 . 1 . 1 111 111 LEU N N 15 121.9420 0.01 . 1 . . . . . 110 LEU N . 51003 1 201 . 1 . 1 112 112 TYR H H 1 9.3566 0.01 . 1 . . . . . 111 TYR HN . 51003 1 202 . 1 . 1 112 112 TYR N N 15 122.1515 0.01 . 1 . . . . . 111 TYR N . 51003 1 203 . 1 . 1 113 113 LEU H H 1 9.6485 0.01 . 1 . . . . . 112 LEU HN . 51003 1 204 . 1 . 1 113 113 LEU N N 15 124.0058 0.01 . 1 . . . . . 112 LEU N . 51003 1 205 . 1 . 1 114 114 THR H H 1 8.2523 0.01 . 1 . . . . . 113 THR HN . 51003 1 206 . 1 . 1 114 114 THR N N 15 117.8417 0.01 . 1 . . . . . 113 THR N . 51003 1 207 . 1 . 1 115 115 HIS H H 1 9.2030 0.01 . 1 . . . . . 114 HIS HN . 51003 1 208 . 1 . 1 115 115 HIS N N 15 127.1870 0.01 . 1 . . . . . 114 HIS N . 51003 1 209 . 1 . 1 116 116 ILE H H 1 9.0770 0.01 . 1 . . . . . 115 ILE HN . 51003 1 210 . 1 . 1 116 116 ILE N N 15 127.7890 0.01 . 1 . . . . . 115 ILE N . 51003 1 211 . 1 . 1 117 117 ASP H H 1 8.1959 0.01 . 1 . . . . . 116 ASP HN . 51003 1 212 . 1 . 1 117 117 ASP N N 15 129.2538 0.01 . 1 . . . . . 116 ASP N . 51003 1 213 . 1 . 1 118 118 ALA H H 1 7.7078 0.01 . 1 . . . . . 117 ALA HN . 51003 1 214 . 1 . 1 118 118 ALA N N 15 124.9616 0.01 . 1 . . . . . 117 ALA N . 51003 1 215 . 1 . 1 119 119 GLU H H 1 8.4727 0.01 . 1 . . . . . 118 GLU HN . 51003 1 216 . 1 . 1 119 119 GLU N N 15 123.6494 0.01 . 1 . . . . . 118 GLU N . 51003 1 217 . 1 . 1 120 120 VAL H H 1 8.2345 0.01 . 1 . . . . . 119 VAL HN . 51003 1 218 . 1 . 1 120 120 VAL N N 15 118.2253 0.01 . 1 . . . . . 119 VAL N . 51003 1 219 . 1 . 1 121 121 GLU H H 1 8.3439 0.01 . 1 . . . . . 120 GLU HN . 51003 1 220 . 1 . 1 121 121 GLU N N 15 123.2305 0.01 . 1 . . . . . 120 GLU N . 51003 1 221 . 1 . 1 122 122 GLY H H 1 8.4128 0.01 . 1 . . . . . 121 GLY HN . 51003 1 222 . 1 . 1 122 122 GLY N N 15 106.4677 0.01 . 1 . . . . . 121 GLY N . 51003 1 223 . 1 . 1 123 123 ASP H H 1 8.6110 0.01 . 1 . . . . . 122 ASP HN . 51003 1 224 . 1 . 1 123 123 ASP N N 15 116.4380 0.01 . 1 . . . . . 122 ASP N . 51003 1 225 . 1 . 1 124 124 THR H H 1 7.4680 0.01 . 1 . . . . . 123 THR HN . 51003 1 226 . 1 . 1 124 124 THR N N 15 115.2140 0.01 . 1 . . . . . 123 THR N . 51003 1 227 . 1 . 1 126 126 PHE H H 1 9.2161 0.01 . 1 . . . . . 125 PHE HN . 51003 1 228 . 1 . 1 126 126 PHE N N 15 125.2025 0.01 . 1 . . . . . 125 PHE N . 51003 1 229 . 1 . 1 128 128 ASP H H 1 8.0608 0.01 . 1 . . . . . 127 ASP HN . 51003 1 230 . 1 . 1 128 128 ASP N N 15 117.7468 0.01 . 1 . . . . . 127 ASP N . 51003 1 231 . 1 . 1 129 129 TYR H H 1 7.4075 0.01 . 1 . . . . . 128 TYR HN . 51003 1 232 . 1 . 1 129 129 TYR N N 15 119.3745 0.01 . 1 . . . . . 128 TYR N . 51003 1 233 . 1 . 1 130 130 GLU H H 1 8.8071 0.01 . 1 . . . . . 129 GLU HN . 51003 1 234 . 1 . 1 130 130 GLU N N 15 123.7127 0.01 . 1 . . . . . 129 GLU N . 51003 1 235 . 1 . 1 132 132 ASP H H 1 8.9230 0.01 . 1 . . . . . 131 ASP HN . 51003 1 236 . 1 . 1 132 132 ASP N N 15 114.6904 0.01 . 1 . . . . . 131 ASP N . 51003 1 237 . 1 . 1 133 133 ASP H H 1 8.1493 0.01 . 1 . . . . . 132 ASP HN . 51003 1 238 . 1 . 1 133 133 ASP N N 15 117.9252 0.01 . 1 . . . . . 132 ASP N . 51003 1 239 . 1 . 1 134 134 TRP H H 1 7.6970 0.01 . 1 . . . . . 133 TRP HN . 51003 1 240 . 1 . 1 134 134 TRP HE1 H 1 10.2200 0.01 . 1 . . . . . 133 TRP HE1 . 51003 1 241 . 1 . 1 134 134 TRP N N 15 119.5450 0.01 . 1 . . . . . 133 TRP N . 51003 1 242 . 1 . 1 134 134 TRP NE1 N 15 127.8700 0.01 . 1 . . . . . 133 TRP NE1 . 51003 1 243 . 1 . 1 135 135 GLU H H 1 9.5218 0.01 . 1 . . . . . 134 GLU HN . 51003 1 244 . 1 . 1 135 135 GLU N N 15 123.0667 0.01 . 1 . . . . . 134 GLU N . 51003 1 245 . 1 . 1 136 136 SER H H 1 9.0250 0.01 . 1 . . . . . 135 SER HN . 51003 1 246 . 1 . 1 136 136 SER N N 15 121.6610 0.01 . 1 . . . . . 135 SER N . 51003 1 247 . 1 . 1 137 137 VAL H H 1 9.0530 0.01 . 1 . . . . . 136 VAL HN . 51003 1 248 . 1 . 1 137 137 VAL N N 15 122.0120 0.01 . 1 . . . . . 136 VAL N . 51003 1 249 . 1 . 1 138 138 PHE H H 1 7.8758 0.01 . 1 . . . . . 137 PHE HN . 51003 1 250 . 1 . 1 138 138 PHE N N 15 123.6122 0.01 . 1 . . . . . 137 PHE N . 51003 1 251 . 1 . 1 139 139 SER H H 1 7.5207 0.01 . 1 . . . . . 138 SER HN . 51003 1 252 . 1 . 1 139 139 SER N N 15 119.6890 0.01 . 1 . . . . . 138 SER N . 51003 1 253 . 1 . 1 140 140 GLU H H 1 8.6692 0.01 . 1 . . . . . 139 GLU HN . 51003 1 254 . 1 . 1 140 140 GLU N N 15 125.7698 0.01 . 1 . . . . . 139 GLU N . 51003 1 255 . 1 . 1 141 141 PHE H H 1 8.5740 0.01 . 1 . . . . . 140 PHE HN . 51003 1 256 . 1 . 1 141 141 PHE N N 15 128.9081 0.01 . 1 . . . . . 140 PHE N . 51003 1 257 . 1 . 1 142 142 HIS H H 1 7.9441 0.01 . 1 . . . . . 141 HIS HN . 51003 1 258 . 1 . 1 142 142 HIS N N 15 123.7913 0.01 . 1 . . . . . 141 HIS N . 51003 1 259 . 1 . 1 143 143 ASP H H 1 7.9536 0.01 . 1 . . . . . 142 ASP HN . 51003 1 260 . 1 . 1 143 143 ASP N N 15 120.4320 0.01 . 1 . . . . . 142 ASP N . 51003 1 261 . 1 . 1 144 144 ALA H H 1 8.0526 0.01 . 1 . . . . . 143 ALA HN . 51003 1 262 . 1 . 1 144 144 ALA N N 15 122.9675 0.01 . 1 . . . . . 143 ALA N . 51003 1 263 . 1 . 1 145 145 ASP H H 1 9.0000 0.01 . 1 . . . . . 144 ASP HN . 51003 1 264 . 1 . 1 145 145 ASP N N 15 121.0700 0.01 . 1 . . . . . 144 ASP N . 51003 1 265 . 1 . 1 146 146 ALA H H 1 8.1016 0.01 . 1 . . . . . 145 ALA HN . 51003 1 266 . 1 . 1 146 146 ALA N N 15 117.9215 0.01 . 1 . . . . . 145 ALA N . 51003 1 267 . 1 . 1 147 147 GLN H H 1 7.9615 0.01 . 1 . . . . . 146 GLN HN . 51003 1 268 . 1 . 1 147 147 GLN N N 15 112.8331 0.01 . 1 . . . . . 146 GLN N . 51003 1 269 . 1 . 1 148 148 ASN H H 1 8.2287 0.01 . 1 . . . . . 147 ASN HN . 51003 1 270 . 1 . 1 148 148 ASN N N 15 120.0839 0.01 . 1 . . . . . 147 ASN N . 51003 1 271 . 1 . 1 149 149 ALA H H 1 8.4297 0.01 . 1 . . . . . 148 ALA HN . 51003 1 272 . 1 . 1 149 149 ALA N N 15 122.7550 0.01 . 1 . . . . . 148 ALA N . 51003 1 273 . 1 . 1 150 150 HIS H H 1 6.8150 0.01 . 1 . . . . . 149 HIS HN . 51003 1 274 . 1 . 1 150 150 HIS N N 15 112.1960 0.01 . 1 . . . . . 149 HIS N . 51003 1 275 . 1 . 1 151 151 SER H H 1 8.6306 0.01 . 1 . . . . . 150 SER HN . 51003 1 276 . 1 . 1 151 151 SER N N 15 114.1320 0.01 . 1 . . . . . 150 SER N . 51003 1 277 . 1 . 1 152 152 TYR H H 1 7.5130 0.01 . 1 . . . . . 151 TYR HN . 51003 1 278 . 1 . 1 152 152 TYR N N 15 115.4566 0.01 . 1 . . . . . 151 TYR N . 51003 1 279 . 1 . 1 153 153 CYS H H 1 8.1613 0.01 . 1 . . . . . 152 CYS HN . 51003 1 280 . 1 . 1 153 153 CYS N N 15 119.1237 0.01 . 1 . . . . . 152 CYS N . 51003 1 281 . 1 . 1 154 154 PHE H H 1 8.3680 0.01 . 1 . . . . . 153 PHE HN . 51003 1 282 . 1 . 1 154 154 PHE N N 15 128.4608 0.01 . 1 . . . . . 153 PHE N . 51003 1 283 . 1 . 1 155 155 GLU H H 1 9.7897 0.01 . 1 . . . . . 154 GLU HN . 51003 1 284 . 1 . 1 155 155 GLU N N 15 124.2961 0.01 . 1 . . . . . 154 GLU N . 51003 1 285 . 1 . 1 156 156 ILE H H 1 8.6472 0.01 . 1 . . . . . 155 ILE HN . 51003 1 286 . 1 . 1 156 156 ILE N N 15 124.0449 0.01 . 1 . . . . . 155 ILE N . 51003 1 287 . 1 . 1 157 157 LEU H H 1 9.2323 0.01 . 1 . . . . . 156 LEU HN . 51003 1 288 . 1 . 1 157 157 LEU N N 15 126.2293 0.01 . 1 . . . . . 156 LEU N . 51003 1 289 . 1 . 1 158 158 GLU H H 1 9.3160 0.01 . 1 . . . . . 157 GLU HN . 51003 1 290 . 1 . 1 158 158 GLU N N 15 120.0660 0.01 . 1 . . . . . 157 GLU N . 51003 1 291 . 1 . 1 159 159 ARG H H 1 8.2068 0.01 . 1 . . . . . 158 ARG HN . 51003 1 292 . 1 . 1 159 159 ARG N N 15 126.8387 0.01 . 1 . . . . . 158 ARG N . 51003 1 293 . 1 . 1 160 160 ARG H H 1 7.9560 0.01 . 1 . . . . . 159 ARG HN . 51003 1 294 . 1 . 1 160 160 ARG N N 15 131.5820 0.01 . 1 . . . . . 159 ARG N . 51003 1 stop_ save_