data_7196 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N chemical shifts of NH groups in DHFR complexes with brodimoprim analogues 3-5, methotrexate and trimethoprim ; _BMRB_accession_number 7196 _BMRB_flat_file_name bmr7196.str _Entry_type original _Submission_date 2006-06-28 _Accession_date 2006-06-28 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morgan W. D. . 2 Birdsall B. . . 3 Nieto P. M. . 4 Gargaro A. R. . 5 Feeney J. . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 152 "15N chemical shifts" 151 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-11-11 original author . stop_ _Original_release_date 2008-11-11 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H/15N HSQC NMR studies of ligand carboxylate group interactions with arginine residues in complexes of brodimoprim analogues and Lactobacillus casei dihydrofolate reductase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 10026296 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Morgan W. D. . 2 Birdsall B. . . 3 Nieto P. M. . 4 Gargaro A. R. . 5 Feeney J. . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 38 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2127 _Page_last 2134 _Year 1999 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'DHFR-MTX complex' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'dihydrofolate reductase' $DHFR METHOTREXATE $MTX stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'not reported' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DHFR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'dihydrofolate reductase' _Molecular_mass . _Mol_thiol_state 'not reported' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 162 _Mol_residue_sequence ; TAFLWAQDRDGLIGKDGHLP WHLPDDLHYFRAQTVGKIMV VGRRTYESFPKRPLPERTNV VLTHQEDYQAQGAVVVHDVA AVFAYAKQHPDQELVIAGGA QIFTAFKDDVDTLLVTRLAG SFEGDTKMIPLNWDDFTKVS SRTVEDTNPALTHTYEVWQK KA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 THR 2 2 ALA 3 3 PHE 4 4 LEU 5 5 TRP 6 6 ALA 7 7 GLN 8 8 ASP 9 9 ARG 10 10 ASP 11 11 GLY 12 12 LEU 13 13 ILE 14 14 GLY 15 15 LYS 16 16 ASP 17 17 GLY 18 18 HIS 19 19 LEU 20 20 PRO 21 21 TRP 22 22 HIS 23 23 LEU 24 24 PRO 25 25 ASP 26 26 ASP 27 27 LEU 28 28 HIS 29 29 TYR 30 30 PHE 31 31 ARG 32 32 ALA 33 33 GLN 34 34 THR 35 35 VAL 36 36 GLY 37 37 LYS 38 38 ILE 39 39 MET 40 40 VAL 41 41 VAL 42 42 GLY 43 43 ARG 44 44 ARG 45 45 THR 46 46 TYR 47 47 GLU 48 48 SER 49 49 PHE 50 50 PRO 51 51 LYS 52 52 ARG 53 53 PRO 54 54 LEU 55 55 PRO 56 56 GLU 57 57 ARG 58 58 THR 59 59 ASN 60 60 VAL 61 61 VAL 62 62 LEU 63 63 THR 64 64 HIS 65 65 GLN 66 66 GLU 67 67 ASP 68 68 TYR 69 69 GLN 70 70 ALA 71 71 GLN 72 72 GLY 73 73 ALA 74 74 VAL 75 75 VAL 76 76 VAL 77 77 HIS 78 78 ASP 79 79 VAL 80 80 ALA 81 81 ALA 82 82 VAL 83 83 PHE 84 84 ALA 85 85 TYR 86 86 ALA 87 87 LYS 88 88 GLN 89 89 HIS 90 90 PRO 91 91 ASP 92 92 GLN 93 93 GLU 94 94 LEU 95 95 VAL 96 96 ILE 97 97 ALA 98 98 GLY 99 99 GLY 100 100 ALA 101 101 GLN 102 102 ILE 103 103 PHE 104 104 THR 105 105 ALA 106 106 PHE 107 107 LYS 108 108 ASP 109 109 ASP 110 110 VAL 111 111 ASP 112 112 THR 113 113 LEU 114 114 LEU 115 115 VAL 116 116 THR 117 117 ARG 118 118 LEU 119 119 ALA 120 120 GLY 121 121 SER 122 122 PHE 123 123 GLU 124 124 GLY 125 125 ASP 126 126 THR 127 127 LYS 128 128 MET 129 129 ILE 130 130 PRO 131 131 LEU 132 132 ASN 133 133 TRP 134 134 ASP 135 135 ASP 136 136 PHE 137 137 THR 138 138 LYS 139 139 VAL 140 140 SER 141 141 SER 142 142 ARG 143 143 THR 144 144 VAL 145 145 GLU 146 146 ASP 147 147 THR 148 148 ASN 149 149 PRO 150 150 ALA 151 151 LEU 152 152 THR 153 153 HIS 154 154 THR 155 155 TYR 156 156 GLU 157 157 VAL 158 158 TRP 159 159 GLN 160 160 LYS 161 161 LYS 162 162 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17125 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 17310 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 17311 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 3524 "dihydrofolate reductase" 100.00 162 100.00 100.00 1.44e-114 BMRB 3525 "dihydrofolate reductase" 100.00 162 100.00 100.00 1.44e-114 BMRB 4262 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 5396 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 7197 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 7198 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 7199 DHFR 100.00 162 100.00 100.00 1.44e-114 BMRB 7200 DHFR 100.00 162 100.00 100.00 1.44e-114 PDB 1AO8 "Dihydrofolate Reductase Complexed With Methotrexate, Nmr, 21 Structures" 100.00 162 100.00 100.00 1.44e-114 PDB 1BZF "Nmr Solution Structure And Dynamics Of The Complex Of Lactobacillus Casei Dihydrofolate Reductase With The New Lipophilic Antif" 100.00 162 100.00 100.00 1.44e-114 PDB 1DIS "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" 100.00 162 100.00 100.00 1.44e-114 PDB 1DIU "Dihydrofolate Reductase (E.C.1.5.1.3) Complex With Brodimoprim-4,6-Dicarboxylate" 100.00 162 100.00 100.00 1.44e-114 PDB 1LUD "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim And Nadph, 24 Structures" 100.00 162 100.00 100.00 1.44e-114 PDB 2HM9 "Solution Structure Of Dihydrofolate Reductase Complexed With Trimethoprim, 33 Structures" 100.00 162 100.00 100.00 1.44e-114 PDB 2HQP "Solution Structure Of L.Casei Dihydrofolate Reductase Complexed With Nadph, 32 Structures" 100.00 162 100.00 100.00 1.44e-114 PDB 2L28 "Solution Structure Of Lactobacillus Casei Dihydrofolate Reductase Apo- Form, 25 Conformers" 100.00 162 100.00 100.00 1.44e-114 PDB 2LF1 "Solution Structure Of L. Casei Dihydrofolate Reductase Complexed With Nadph, 30 Structures" 100.00 162 100.00 100.00 1.44e-114 PDB 3DFR "Crystal Structures Of Escherichia Coli And Lactobacillus Casei Dihydrofolate Reductase Refined At 1.7 Angstroms Resolution. I. " 100.00 162 98.15 99.38 1.55e-112 DBJ BAI41869 "dihydrofolate reductase [Lactobacillus rhamnosus GG]" 100.00 163 98.15 99.38 6.69e-113 EMBL CAR87293 "Dihydrofolate reductase [Lactobacillus rhamnosus GG]" 100.00 163 98.15 99.38 6.69e-113 EMBL CAR90253 "Dihydrofolate reductase [Lactobacillus rhamnosus Lc 705]" 100.00 163 100.00 100.00 9.21e-115 GB AAA25237 "dihydrofolate reductase [Lactobacillus casei]" 100.00 163 100.00 100.00 9.21e-115 GB AER64174 "dihydrofolate reductase [Lactobacillus rhamnosus ATCC 8530]" 100.00 163 100.00 100.00 9.21e-115 GB AGP71178 "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK900]" 100.00 163 98.77 99.38 2.53e-113 GB AGP74091 "Dihydrofolate reductase [Lactobacillus rhamnosus LOCK908]" 100.00 163 100.00 100.00 9.21e-115 GB EDY98474 "Dihydrofolate reductase [Lactobacillus rhamnosus HN001]" 100.00 163 98.77 99.38 2.53e-113 PRF 0309272A reductase,dihydrofolate 100.00 162 98.77 99.38 7.87e-113 PRF 1107232A reductase,dihydrofolate 100.00 163 100.00 100.00 9.21e-115 REF WP_005686414 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.77 99.38 2.53e-113 REF WP_005689288 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 100.00 100.00 9.21e-115 REF WP_014569635 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 6.69e-113 REF WP_033573062 "dihydrofolate reductase [Lactobacillus rhamnosus]" 100.00 163 98.15 99.38 6.98e-113 REF YP_003171144 "dihydrofolate reductase [Lactobacillus rhamnosus GG]" 100.00 163 98.15 99.38 6.69e-113 SP P00381 "RecName: Full=Dihydrofolate reductase [Lactobacillus casei]" 100.00 163 100.00 100.00 9.21e-115 stop_ save_ ############# # Ligands # ############# save_MTX _Saveframe_category ligand _Mol_type non-polymer _Name_common "MTX (METHOTREXATE)" _BMRB_code . _PDB_code MTX _Molecular_mass 454.439 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 3 17:02:44 2012 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons N1 N1 N . 0 . ? C2 C2 C . 0 . ? NA2 NA2 N . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? NA4 NA4 N . 0 . ? C4A C4A C . 0 . ? N5 N5 N . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? N8 N8 N . 0 . ? C8A C8A C . 0 . ? C9 C9 C . 0 . ? N10 N10 N . 0 . ? CM CM C . 0 . ? C11 C11 C . 0 . ? C12 C12 C . 0 . ? C13 C13 C . 0 . ? C14 C14 C . 0 . ? C15 C15 C . 0 . ? C16 C16 C . 0 . ? C C C . 0 . ? O O O . 0 . ? N N N . 0 . ? CA CA C . 0 . ? CT CT C . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? CB CB C . 0 . ? CG CG C . 0 . ? CD CD C . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? HN21 HN21 H . 0 . ? HN22 HN22 H . 0 . ? HN41 HN41 H . 0 . ? HN42 HN42 H . 0 . ? H7 H7 H . 0 . ? H91 H91 H . 0 . ? H92 H92 H . 0 . ? HM1 HM1 H . 0 . ? HM2 HM2 H . 0 . ? HM3 HM3 H . 0 . ? H12 H12 H . 0 . ? H13 H13 H . 0 . ? H15 H15 H . 0 . ? H16 H16 H . 0 . ? HN HN H . 0 . ? HA HA H . 0 . ? HO2 HO2 H . 0 . ? HB1 HB1 H . 0 . ? HB2 HB2 H . 0 . ? HG1 HG1 H . 0 . ? HG2 HG2 H . 0 . ? HOE2 HOE2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB N1 C2 ? ? SING N1 C8A ? ? SING C2 NA2 ? ? SING C2 N3 ? ? SING NA2 HN21 ? ? SING NA2 HN22 ? ? DOUB N3 C4 ? ? SING C4 NA4 ? ? SING C4 C4A ? ? SING NA4 HN41 ? ? SING NA4 HN42 ? ? SING C4A N5 ? ? DOUB C4A C8A ? ? DOUB N5 C6 ? ? SING C6 C7 ? ? SING C6 C9 ? ? DOUB C7 N8 ? ? SING C7 H7 ? ? SING N8 C8A ? ? SING C9 N10 ? ? SING C9 H91 ? ? SING C9 H92 ? ? SING N10 CM ? ? SING N10 C14 ? ? SING CM HM1 ? ? SING CM HM2 ? ? SING CM HM3 ? ? DOUB C11 C12 ? ? SING C11 C16 ? ? SING C11 C ? ? SING C12 C13 ? ? SING C12 H12 ? ? DOUB C13 C14 ? ? SING C13 H13 ? ? SING C14 C15 ? ? DOUB C15 C16 ? ? SING C15 H15 ? ? SING C16 H16 ? ? DOUB C O ? ? SING C N ? ? SING N CA ? ? SING N HN ? ? SING CA CT ? ? SING CA CB ? ? SING CA HA ? ? DOUB CT O1 ? ? SING CT O2 ? ? SING O2 HO2 ? ? SING CB CG ? ? SING CB HB1 ? ? SING CB HB2 ? ? SING CG CD ? ? SING CG HG1 ? ? SING CG HG2 ? ? DOUB CD OE1 ? ? SING CD OE2 ? ? SING OE2 HOE2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $DHFR 'Lactobacillus casei' 1582 Eubacteria . Lactobacillus casei stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $DHFR 'recombinant technology' 'E. Coli' . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DHFR 1 mM . 'potassium phosphate' 50 mM . 'potassium chloride' 100 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer unknown _Model unknown _Field_strength 0 _Details 'spectrometer information not available' save_ ############################# # NMR applied experiments # ############################# save_unknown_1 _Saveframe_category NMR_applied_experiment _Experiment_name unknown _Sample_label $sample_1 save_ save_NMR_spec_expt _Saveframe_category NMR_applied_experiment _Experiment_name unknown _BMRB_pulse_sequence_accession_number . _Details 'experiment information not available' save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 6.5 0 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label unknown stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'dihydrofolate reductase' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 ALA H H 8.78 0.02 . 2 2 2 ALA N N 131.80 0.07 . 3 3 3 PHE H H 8.82 0.02 . 4 3 3 PHE N N 120.30 0.07 . 5 4 4 LEU H H 8.89 0.02 . 6 4 4 LEU N N 125.30 0.07 . 7 5 5 TRP H H 9.29 0.02 . 8 5 5 TRP N N 128.10 0.07 . 9 6 6 ALA H H 8.57 0.02 . 10 6 6 ALA N N 121.70 0.07 . 11 7 7 GLN H H 8.97 0.02 . 12 7 7 GLN N N 114.80 0.07 . 13 8 8 ASP H H 8.49 0.02 . 14 8 8 ASP N N 120.10 0.07 . 15 9 9 ARG H H 7.66 0.02 . 16 9 9 ARG N N 115.40 0.07 . 17 10 10 ASP H H 8.46 0.02 . 18 10 10 ASP N N 118.80 0.07 . 19 11 11 GLY H H 7.96 0.02 . 20 11 11 GLY N N 107.20 0.07 . 21 12 12 LEU H H 9.04 0.02 . 22 12 12 LEU N N 124.00 0.07 . 23 13 13 ILE H H 8.97 0.02 . 24 13 13 ILE N N 112.10 0.07 . 25 14 14 GLY H H 7.50 0.02 . 26 14 14 GLY N N 106.50 0.07 . 27 15 15 LYS H H 8.57 0.02 . 28 15 15 LYS N N 122.10 0.07 . 29 16 16 ASP H H 10.16 0.02 . 30 16 16 ASP N N 129.40 0.07 . 31 17 17 GLY H H 9.01 0.02 . 32 17 17 GLY N N 104.50 0.07 . 33 18 18 HIS H H 7.84 0.02 . 34 18 18 HIS N N 117.65 0.07 . 35 19 19 LEU H H 8.79 0.02 . 36 19 19 LEU N N 122.70 0.07 . 37 21 21 TRP H H 5.78 0.02 . 38 21 21 TRP N N 111.40 0.07 . 39 22 22 HIS H H 8.45 0.02 . 40 22 22 HIS N N 118.80 0.07 . 41 23 23 LEU N N 126.80 0.07 . 42 25 25 ASP H H 8.67 0.02 . 43 26 26 ASP H H 6.97 0.02 . 44 26 26 ASP N N 116.45 0.07 . 45 27 27 LEU H H 7.40 0.02 . 46 27 27 LEU N N 121.15 0.07 . 47 28 28 HIS H H 7.85 0.02 . 48 28 28 HIS N N 115.70 0.07 . 49 29 29 TYR H H 7.95 0.02 . 50 29 29 TYR N N 123.85 0.07 . 51 30 30 PHE H H 9.16 0.02 . 52 30 30 PHE N N 121.05 0.07 . 53 31 31 ARG H H 8.18 0.02 . 54 31 31 ARG N N 121.55 0.07 . 55 32 32 ALA H H 7.84 0.02 . 56 32 32 ALA N N 121.10 0.07 . 57 33 33 GLN H H 7.92 0.02 . 58 33 33 GLN N N 111.95 0.07 . 59 34 34 THR H H 7.31 0.02 . 60 34 34 THR N N 105.80 0.07 . 61 35 35 VAL H H 8.06 0.02 . 62 35 35 VAL N N 120.45 0.07 . 63 36 36 GLY H H 9.23 0.02 . 64 36 36 GLY N N 111.35 0.07 . 65 37 37 LYS H H 7.91 0.02 . 66 37 37 LYS N N 120.25 0.07 . 67 38 38 ILE H H 8.36 0.02 . 68 38 38 ILE N N 119.02 0.07 . 69 39 39 MET H H 8.77 0.02 . 70 39 39 MET N N 129.30 0.07 . 71 40 40 VAL H H 9.08 0.02 . 72 40 40 VAL N N 128.60 0.07 . 73 41 41 VAL H H 9.15 0.02 . 74 41 41 VAL N N 119.70 0.07 . 75 42 42 GLY H H 8.19 0.02 . 76 42 42 GLY N N 105.85 0.07 . 77 43 43 ARG H H 8.61 0.02 . 78 43 43 ARG N N 118.62 0.07 . 79 44 44 ARG H H 8.23 0.02 . 80 44 44 ARG N N 116.90 0.07 . 81 45 45 THR H H 7.84 0.02 . 82 45 45 THR N N 118.70 0.07 . 83 46 46 TYR H H 8.26 0.02 . 84 46 46 TYR N N 123.20 0.07 . 85 47 47 GLU H H 8.02 0.02 . 86 47 47 GLU N N 112.15 0.07 . 87 48 48 SER H H 7.44 0.02 . 88 48 48 SER N N 114.35 0.07 . 89 49 49 PHE H H 7.18 0.02 . 90 49 49 PHE N N 123.80 0.07 . 91 51 51 LYS H H 6.84 0.02 . 92 51 51 LYS N N 116.35 0.07 . 93 52 52 ARG H H 8.02 0.02 . 94 52 52 ARG N N 118.80 0.07 . 95 54 54 LEU H H 9.19 0.02 . 96 54 54 LEU N N 121.80 0.07 . 97 56 56 GLU H H 9.09 0.02 . 98 56 56 GLU N N 112.70 0.07 . 99 57 57 ARG H H 7.74 0.02 . 100 57 57 ARG N N 112.45 0.07 . 101 58 58 THR H H 8.40 0.02 . 102 58 58 THR N N 118.90 0.07 . 103 59 59 ASN H H 9.68 0.02 . 104 59 59 ASN N N 126.95 0.07 . 105 60 60 VAL H H 9.26 0.02 . 106 60 60 VAL N N 125.90 0.07 . 107 61 61 VAL H H 8.72 0.02 . 108 61 61 VAL N N 126.50 0.07 . 109 62 62 LEU H H 8.17 0.02 . 110 62 62 LEU N N 128.45 0.07 . 111 63 63 THR H H 8.46 0.02 . 112 63 63 THR N N 119.60 0.07 . 113 64 64 HIS H H 6.80 0.02 . 114 65 65 GLN H H 8.33 0.02 . 115 65 65 GLN N N 121.90 0.07 . 116 66 66 GLU H H 8.69 0.02 . 117 66 66 GLU N N 127.20 0.07 . 118 67 67 ASP H H 8.40 0.02 . 119 67 67 ASP N N 115.90 0.07 . 120 68 68 TYR H H 7.17 0.02 . 121 68 68 TYR N N 121.10 0.07 . 122 69 69 GLN H H 7.57 0.02 . 123 69 69 GLN N N 126.00 0.07 . 124 70 70 ALA H H 8.29 0.02 . 125 70 70 ALA N N 126.25 0.07 . 126 71 71 GLN H H 8.50 0.02 . 127 71 71 GLN N N 123.40 0.07 . 128 72 72 GLY H H 8.87 0.02 . 129 72 72 GLY N N 113.20 0.07 . 130 73 73 ALA H H 7.95 0.02 . 131 73 73 ALA N N 122.90 0.07 . 132 74 74 VAL H H 8.72 0.02 . 133 74 74 VAL N N 122.95 0.07 . 134 75 75 VAL H H 8.40 0.02 . 135 75 75 VAL N N 127.50 0.07 . 136 76 76 VAL H H 8.77 0.02 . 137 76 76 VAL N N 120.00 0.07 . 138 77 77 HIS H H 8.72 0.02 . 139 77 77 HIS N N 113.70 0.07 . 140 78 78 ASP H H 7.33 0.02 . 141 78 78 ASP N N 114.65 0.07 . 142 79 79 VAL H H 8.31 0.02 . 143 79 79 VAL N N 118.90 0.07 . 144 80 80 ALA H H 8.37 0.02 . 145 80 80 ALA N N 123.05 0.07 . 146 81 81 ALA H H 8.24 0.02 . 147 81 81 ALA N N 120.20 0.07 . 148 82 82 VAL H H 7.70 0.02 . 149 82 82 VAL N N 119.70 0.07 . 150 83 83 PHE H H 7.88 0.02 . 151 83 83 PHE N N 117.65 0.07 . 152 84 84 ALA H H 8.66 0.02 . 153 84 84 ALA N N 122.40 0.07 . 154 85 85 TYR H H 7.84 0.02 . 155 85 85 TYR N N 120.00 0.07 . 156 86 86 ALA H H 8.87 0.02 . 157 86 86 ALA N N 122.60 0.07 . 158 87 87 LYS H H 8.21 0.02 . 159 87 87 LYS N N 117.80 0.07 . 160 88 88 GLN H H 7.25 0.02 . 161 88 88 GLN N N 114.40 0.07 . 162 89 89 HIS H H 7.53 0.02 . 163 89 89 HIS N N 117.45 0.07 . 164 91 91 ASP H H 8.85 0.02 . 165 91 91 ASP N N 116.60 0.07 . 166 92 92 GLN H H 7.84 0.02 . 167 92 92 GLN N N 119.00 0.07 . 168 93 93 GLU H H 8.30 0.02 . 169 93 93 GLU N N 121.77 0.07 . 170 94 94 LEU H H 8.46 0.02 . 171 94 94 LEU N N 122.70 0.07 . 172 95 95 VAL H H 9.45 0.02 . 173 95 95 VAL N N 126.50 0.07 . 174 96 96 ILE H H 9.70 0.02 . 175 96 96 ILE N N 127.85 0.07 . 176 97 97 ALA H H 9.16 0.02 . 177 97 97 ALA N N 128.40 0.07 . 178 98 98 GLY H H 5.98 0.02 . 179 98 98 GLY N N 102.45 0.07 . 180 99 99 GLY H H 7.82 0.02 . 181 99 99 GLY N N 107.90 0.07 . 182 100 100 ALA H H 9.04 0.02 . 183 100 100 ALA N N 123.95 0.07 . 184 101 101 GLN H H 8.87 0.02 . 185 101 101 GLN N N 115.16 0.07 . 186 102 102 ILE H H 7.24 0.02 . 187 102 102 ILE N N 121.40 0.07 . 188 103 103 PHE H H 7.72 0.02 . 189 103 103 PHE N N 117.80 0.07 . 190 104 104 THR H H 8.30 0.02 . 191 104 104 THR N N 114.10 0.07 . 192 105 105 ALA H H 7.26 0.02 . 193 105 105 ALA N N 123.50 0.07 . 194 106 106 PHE H H 7.44 0.02 . 195 106 106 PHE N N 112.30 0.07 . 196 107 107 LYS H H 7.55 0.02 . 197 107 107 LYS N N 120.35 0.07 . 198 108 108 ASP H H 8.63 0.02 . 199 108 108 ASP N N 117.95 0.07 . 200 109 109 ASP H H 7.99 0.02 . 201 109 109 ASP N N 118.00 0.07 . 202 110 110 VAL H H 7.01 0.02 . 203 110 110 VAL N N 117.15 0.07 . 204 111 111 ASP H H 8.53 0.02 . 205 111 111 ASP N N 121.45 0.07 . 206 112 112 THR H H 7.70 0.02 . 207 112 112 THR N N 117.30 0.07 . 208 113 113 LEU H H 9.61 0.02 . 209 113 113 LEU N N 125.15 0.07 . 210 114 114 LEU H H 9.40 0.02 . 211 114 114 LEU N N 125.75 0.07 . 212 115 115 VAL H H 7.94 0.02 . 213 115 115 VAL N N 121.60 0.07 . 214 116 116 THR H H 8.49 0.02 . 215 116 116 THR N N 124.85 0.07 . 216 117 117 ARG H H 9.17 0.02 . 217 117 117 ARG N N 127.00 0.07 . 218 118 118 LEU H H 9.10 0.02 . 219 118 118 LEU N N 129.60 0.07 . 220 119 119 ALA H H 8.37 0.02 . 221 119 119 ALA N N 120.60 0.07 . 222 120 120 GLY H H 8.12 0.02 . 223 120 120 GLY N N 103.25 0.07 . 224 121 121 SER H H 7.65 0.02 . 225 121 121 SER N N 111.70 0.07 . 226 122 122 PHE H H 9.68 0.02 . 227 122 122 PHE N N 126.25 0.07 . 228 123 123 GLU H H 8.29 0.02 . 229 123 123 GLU N N 119.30 0.07 . 230 124 124 GLY H H 8.12 0.02 . 231 124 124 GLY N N 107.75 0.07 . 232 125 125 ASP H H 8.46 0.02 . 233 125 125 ASP N N 115.50 0.07 . 234 126 126 THR H H 7.71 0.02 . 235 126 126 THR N N 116.75 0.07 . 236 127 127 LYS H H 8.79 0.02 . 237 127 127 LYS N N 128.00 0.07 . 238 128 128 MET H H 8.79 0.02 . 239 128 128 MET N N 119.20 0.07 . 240 129 129 ILE H H 7.14 0.02 . 241 129 129 ILE N N 117.35 0.07 . 242 131 131 LEU H H 7.46 0.02 . 243 131 131 LEU N N 121.95 0.07 . 244 132 132 ASN H H 8.83 0.02 . 245 132 132 ASN N N 118.90 0.07 . 246 133 133 TRP H H 7.77 0.02 . 247 133 133 TRP N N 123.60 0.07 . 248 134 134 ASP H H 8.27 0.02 . 249 134 134 ASP N N 115.15 0.07 . 250 135 135 ASP H H 8.02 0.02 . 251 135 135 ASP N N 117.45 0.07 . 252 136 136 PHE H H 8.30 0.02 . 253 136 136 PHE N N 118.40 0.07 . 254 137 137 THR H H 9.37 0.02 . 255 137 137 THR N N 114.95 0.07 . 256 138 138 LYS H H 8.53 0.02 . 257 138 138 LYS N N 131.10 0.07 . 258 139 139 VAL H H 9.09 0.02 . 259 139 139 VAL N N 125.60 0.07 . 260 140 140 SER H H 7.44 0.02 . 261 140 140 SER N N 112.55 0.07 . 262 141 141 SER H H 8.06 0.02 . 263 141 141 SER N N 114.85 0.07 . 264 142 142 ARG H H 8.52 0.02 . 265 142 142 ARG N N 125.45 0.07 . 266 143 143 THR H H 9.06 0.02 . 267 143 143 THR N N 124.10 0.07 . 268 144 144 VAL H H 9.05 0.02 . 269 144 144 VAL N N 129.95 0.07 . 270 145 145 GLU H H 8.48 0.02 . 271 145 145 GLU N N 126.55 0.07 . 272 146 146 ASP H H 8.17 0.02 . 273 146 146 ASP N N 126.15 0.07 . 274 147 147 THR H H 7.90 0.02 . 275 147 147 THR N N 117.75 0.07 . 276 148 148 ASN H H 9.79 0.02 . 277 148 148 ASN N N 122.10 0.07 . 278 150 150 ALA H H 7.70 0.02 . 279 150 150 ALA N N 118.95 0.07 . 280 151 151 LEU H H 8.16 0.02 . 281 151 151 LEU N N 112.05 0.07 . 282 152 152 THR H H 7.43 0.02 . 283 152 152 THR N N 124.90 0.07 . 284 153 153 HIS H H 8.55 0.02 . 285 153 153 HIS N N 119.95 0.07 . 286 154 154 THR H H 8.58 0.02 . 287 154 154 THR N N 116.80 0.07 . 288 155 155 TYR H H 9.13 0.02 . 289 155 155 TYR N N 125.60 0.07 . 290 156 156 GLU H H 9.56 0.02 . 291 156 156 GLU N N 123.45 0.07 . 292 157 157 VAL H H 7.97 0.02 . 293 157 157 VAL N N 122.80 0.07 . 294 158 158 TRP H H 9.86 0.02 . 295 158 158 TRP N N 127.30 0.07 . 296 159 159 GLN H H 9.49 0.02 . 297 159 159 GLN N N 120.25 0.07 . 298 160 160 LYS H H 8.79 0.02 . 299 160 160 LYS N N 126.90 0.07 . 300 161 161 LYS H H 8.51 0.02 . 301 161 161 LYS N N 126.60 0.07 . 302 162 162 ALA H H 7.86 0.02 . 303 162 162 ALA N N 130.70 0.07 . stop_ save_