data_15788 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; X-ray crystallographic and Solution State NMR Spectroscopic Investigations of NADP+ Binding to Ferredoxin-NADP Reductase (FPR) from Pseudomonas aeruginosa ; _BMRB_accession_number 15788 _BMRB_flat_file_name bmr15788.str _Entry_type original _Submission_date 2008-05-29 _Accession_date 2008-05-29 _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 Wang An . . 2 Rivera Mario . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 223 "13C chemical shifts" 682 "15N chemical shifts" 223 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2009-02-24 update BMRB 'Complete entry citation' 2009-02-10 update BMRB 'Add author residue sequences' 2008-07-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'X-ray Crystallographic and Solution State Nuclear Magnetic Resonance Spectroscopic Investigations of NADP(+) Binding to Ferredoxin NADP Reductase from Pseudomonas aeruginosa' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18605699 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wang An . . 2 Rodriguez 'Juan Carlos' . . 3 Han Huijong . . 4 Schonbrunn Ernst . . 5 Rivera Mario . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 47 _Journal_issue 31 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8080 _Page_last 8093 _Year 2008 _Details . loop_ _Keyword 'ferredoxin NADP reductase' 'Pseudomonas aeruginosa' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ferredoxin-NADP Reductase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'subunit 1' $Ferredoxin-NADP_Reductase_Polypeptide 'FAD cofactor' $FAD stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'This Pseudomonas aeruginosa Ferredoxin-NADP Reductase contains non-covalently bound FAD cofactor, NADP coenzyme is absent or not bound with the polypeptide in this NMR backbone assignment study' save_ ######################## # Monomeric polymers # ######################## save_Ferredoxin-NADP_Reductase_Polypeptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ferredoxin-NADP_Reductase_Polypeptide _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 258 _Mol_residue_sequence ; MSNLYTERVLSVHHWNDTLF SFKTTRNPGLRFKTGQFVMI GLEVDGRPLMRAYSIASPNY EEHLEFFSIKVPDGPLTSRL QHLKEGDELMVSRKPTGTLV HDDLLPGKHLYLLSTGTGMA PFLSVIQDPETYERYEKVIL VHGVRWVSELAYADFITKVL PEHEYFGDQVKEKLIYYPLV TREPFRNQGRQTDLMRSGKL FEDIGLPPMNPQDDRAMICG SPSMLEETSAVLDSFGLKIS PRMGEPGDYLIERAFVEK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 0 MET 2 1 SER 3 2 ASN 4 3 LEU 5 4 TYR 6 5 THR 7 6 GLU 8 7 ARG 9 8 VAL 10 9 LEU 11 10 SER 12 11 VAL 13 12 HIS 14 13 HIS 15 14 TRP 16 15 ASN 17 16 ASP 18 17 THR 19 18 LEU 20 19 PHE 21 20 SER 22 21 PHE 23 22 LYS 24 23 THR 25 24 THR 26 25 ARG 27 26 ASN 28 27 PRO 29 28 GLY 30 29 LEU 31 30 ARG 32 31 PHE 33 32 LYS 34 33 THR 35 34 GLY 36 35 GLN 37 36 PHE 38 37 VAL 39 38 MET 40 39 ILE 41 40 GLY 42 41 LEU 43 42 GLU 44 43 VAL 45 44 ASP 46 45 GLY 47 46 ARG 48 47 PRO 49 48 LEU 50 49 MET 51 50 ARG 52 51 ALA 53 52 TYR 54 53 SER 55 54 ILE 56 55 ALA 57 56 SER 58 57 PRO 59 58 ASN 60 59 TYR 61 60 GLU 62 61 GLU 63 62 HIS 64 63 LEU 65 64 GLU 66 65 PHE 67 66 PHE 68 67 SER 69 68 ILE 70 69 LYS 71 70 VAL 72 71 PRO 73 72 ASP 74 73 GLY 75 74 PRO 76 75 LEU 77 76 THR 78 77 SER 79 78 ARG 80 79 LEU 81 80 GLN 82 81 HIS 83 82 LEU 84 83 LYS 85 84 GLU 86 85 GLY 87 86 ASP 88 87 GLU 89 88 LEU 90 89 MET 91 90 VAL 92 91 SER 93 92 ARG 94 93 LYS 95 94 PRO 96 95 THR 97 96 GLY 98 97 THR 99 98 LEU 100 99 VAL 101 100 HIS 102 101 ASP 103 102 ASP 104 103 LEU 105 104 LEU 106 105 PRO 107 106 GLY 108 107 LYS 109 108 HIS 110 109 LEU 111 110 TYR 112 111 LEU 113 112 LEU 114 113 SER 115 114 THR 116 115 GLY 117 116 THR 118 117 GLY 119 118 MET 120 119 ALA 121 120 PRO 122 121 PHE 123 122 LEU 124 123 SER 125 124 VAL 126 125 ILE 127 126 GLN 128 127 ASP 129 128 PRO 130 129 GLU 131 130 THR 132 131 TYR 133 132 GLU 134 133 ARG 135 134 TYR 136 135 GLU 137 136 LYS 138 137 VAL 139 138 ILE 140 139 LEU 141 140 VAL 142 141 HIS 143 142 GLY 144 143 VAL 145 144 ARG 146 145 TRP 147 146 VAL 148 147 SER 149 148 GLU 150 149 LEU 151 150 ALA 152 151 TYR 153 152 ALA 154 153 ASP 155 154 PHE 156 155 ILE 157 156 THR 158 157 LYS 159 158 VAL 160 159 LEU 161 160 PRO 162 161 GLU 163 162 HIS 164 163 GLU 165 164 TYR 166 165 PHE 167 166 GLY 168 167 ASP 169 168 GLN 170 169 VAL 171 170 LYS 172 171 GLU 173 172 LYS 174 173 LEU 175 174 ILE 176 175 TYR 177 176 TYR 178 177 PRO 179 178 LEU 180 179 VAL 181 180 THR 182 181 ARG 183 182 GLU 184 183 PRO 185 184 PHE 186 185 ARG 187 186 ASN 188 187 GLN 189 188 GLY 190 189 ARG 191 190 GLN 192 191 THR 193 192 ASP 194 193 LEU 195 194 MET 196 195 ARG 197 196 SER 198 197 GLY 199 198 LYS 200 199 LEU 201 200 PHE 202 201 GLU 203 202 ASP 204 203 ILE 205 204 GLY 206 205 LEU 207 206 PRO 208 207 PRO 209 208 MET 210 209 ASN 211 210 PRO 212 211 GLN 213 212 ASP 214 213 ASP 215 214 ARG 216 215 ALA 217 216 MET 218 217 ILE 219 218 CYS 220 219 GLY 221 220 SER 222 221 PRO 223 222 SER 224 223 MET 225 224 LEU 226 225 GLU 227 226 GLU 228 227 THR 229 228 SER 230 229 ALA 231 230 VAL 232 231 LEU 233 232 ASP 234 233 SER 235 234 PHE 236 235 GLY 237 236 LEU 238 237 LYS 239 238 ILE 240 239 SER 241 240 PRO 242 241 ARG 243 242 MET 244 243 GLY 245 244 GLU 246 245 PRO 247 246 GLY 248 247 ASP 249 248 TYR 250 249 LEU 251 250 ILE 252 251 GLU 253 252 ARG 254 253 ALA 255 254 PHE 256 255 VAL 257 256 GLU 258 257 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-18 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 PDB 2QDX "P.Aeruginosa Fpr With Fad" 99.61 257 100.00 100.00 0.00e+00 PDB 3CRZ "Ferredoxin-Nadp Reductase" 99.61 257 100.00 100.00 0.00e+00 DBJ BAK91356 "ferredoxin-NADP+ reductase [Pseudomonas aeruginosa NCGM2.S1]" 100.00 258 100.00 100.00 0.00e+00 DBJ BAP21977 "ferredoxin-NADP+ reductase [Pseudomonas aeruginosa]" 100.00 258 100.00 100.00 0.00e+00 DBJ BAP49607 "ferredoxin-NADP+ reductase [Pseudomonas aeruginosa]" 100.00 258 100.00 100.00 0.00e+00 DBJ BAQ38494 "ferredoxin-NADP+ reductase [Pseudomonas aeruginosa]" 100.00 258 100.00 100.00 0.00e+00 DBJ BAR66559 "ferredoxin--NADP(+) reductase [Pseudomonas aeruginosa]" 100.00 258 100.00 100.00 0.00e+00 EMBL CAW26392 "ferredoxin--NADP+ reductase [Pseudomonas aeruginosa LESB58]" 100.00 258 100.00 100.00 0.00e+00 EMBL CCQ84255 "Ferredoxin--NADP(+) reductase [Pseudomonas aeruginosa 18A]" 100.00 258 100.00 100.00 0.00e+00 EMBL CDH69932 "Ferredoxin-NADP reductase [Pseudomonas aeruginosa MH38]" 100.00 258 100.00 100.00 0.00e+00 EMBL CDH76013 "Ferredoxin-NADP reductase [Pseudomonas aeruginosa MH27]" 100.00 258 100.00 100.00 0.00e+00 EMBL CDI91808 "ferredoxin-NADP+ reductase [Pseudomonas aeruginosa PA38182]" 100.00 258 100.00 100.00 0.00e+00 GB AAG06785 "ferredoxin--NADP+ reductase [Pseudomonas aeruginosa PAO1]" 100.00 258 100.00 100.00 0.00e+00 GB ABJ12651 "ferredoxin--NADP+ reductase [Pseudomonas aeruginosa UCBPP-PA14]" 100.00 258 100.00 100.00 0.00e+00 GB ABR86893 "ferredoxin--NADP+ reductase [Pseudomonas aeruginosa PA7]" 100.00 258 99.61 100.00 0.00e+00 GB AEO74057 "ferredoxin--NADP+ reductase [Pseudomonas aeruginosa M18]" 100.00 258 100.00 100.00 0.00e+00 GB AFM63750 "ferredoxin--NADP reductase [Pseudomonas aeruginosa DK2]" 100.00 258 100.00 100.00 0.00e+00 REF NP_252087 "ferredoxin-NADP reductase [Pseudomonas aeruginosa PAO1]" 100.00 258 100.00 100.00 0.00e+00 REF WP_003091832 "MULTISPECIES: ferredoxin--NADP(+) reductase [Pseudomonas]" 100.00 258 100.00 100.00 0.00e+00 REF WP_003124290 "ferredoxin--NADP(+) reductase [Pseudomonas aeruginosa]" 100.00 258 99.61 100.00 0.00e+00 REF WP_003157318 "ferredoxin--NADP(+) reductase [Pseudomonas aeruginosa]" 100.00 258 99.61 100.00 0.00e+00 REF WP_034031305 "ferredoxin--NADP(+) reductase [Pseudomonas aeruginosa]" 100.00 258 99.61 99.61 0.00e+00 stop_ save_ ############# # Ligands # ############# save_FAD _Saveframe_category ligand _Mol_type non-polymer _Name_common "FAD (FLAVIN-ADENINE DINUCLEOTIDE)" _BMRB_code . _PDB_code FAD _Molecular_mass 785.550 _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 15 18:54:04 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C1' C1' C N 0 . ? C10 C10 C N 0 . ? C1B C1B C R 0 . ? C2 C2 C N 0 . ? C2' C2' C S 0 . ? C2A C2A C N 0 . ? C2B C2B C R 0 . ? C3' C3' C S 0 . ? C3B C3B C S 0 . ? C4 C4 C N 0 . ? C4' C4' C R 0 . ? C4A C4A C N 0 . ? C4B C4B C R 0 . ? C4X C4X C N 0 . ? C5' C5' C N 0 . ? C5A C5A C N 0 . ? C5B C5B C N 0 . ? C5X C5X C N 0 . ? C6 C6 C N 0 . ? C6A C6A C N 0 . ? C7 C7 C N 0 . ? C7M C7M C N 0 . ? C8 C8 C N 0 . ? C8A C8A C N 0 . ? C8M C8M C N 0 . ? C9 C9 C N 0 . ? C9A C9A C N 0 . ? H1'1 H1'1 H N 0 . ? H1'2 H1'2 H N 0 . ? H1B H1B H N 0 . ? H2' H2' H N 0 . ? H2A H2A H N 0 . ? H2B H2B H N 0 . ? H3' H3' H N 0 . ? H3B H3B H N 0 . ? H4' H4' H N 0 . ? H4B H4B H N 0 . ? H5'1 H5'1 H N 0 . ? H51A H51A H N 0 . ? H5'2 H5'2 H N 0 . ? H52A H52A H N 0 . ? H6 H6 H N 0 . ? H61A H61A H N 0 . ? H62A H62A H N 0 . ? H8A H8A H N 0 . ? H9 H9 H N 0 . ? HM71 HM71 H N 0 . ? HM72 HM72 H N 0 . ? HM73 HM73 H N 0 . ? HM81 HM81 H N 0 . ? HM82 HM82 H N 0 . ? HM83 HM83 H N 0 . ? HN3 HN3 H N 0 . ? HO2' HO2' H N 0 . ? HO2A HO2A H N 0 . ? HO3' HO3' H N 0 . ? HO3A HO3A H N 0 . ? HO4' HO4' H N 0 . ? HOA2 HOA2 H N 0 . ? HOP2 HOP2 H N 0 . ? N1 N1 N N 0 . ? N10 N10 N N 0 . ? N1A N1A N N 0 . ? N3 N3 N N 0 . ? N3A N3A N N 0 . ? N5 N5 N N 0 . ? N6A N6A N N 0 . ? N7A N7A N N 0 . ? N9A N9A N N 0 . ? O1A O1A O N 0 . ? O1P O1P O N 0 . ? O2 O2 O N 0 . ? O2' O2' O N 0 . ? O2A O2A O N 0 . ? O2B O2B O N 0 . ? O2P O2P O N 0 . ? O3' O3' O N 0 . ? O3B O3B O N 0 . ? O3P O3P O N 0 . ? O4 O4 O N 0 . ? O4' O4' O N 0 . ? O4B O4B O N 0 . ? O5' O5' O N 0 . ? O5B O5B O N 0 . ? P P P R 0 . ? PA PA P R 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 PA O1A ? ? SING PA O2A ? ? SING PA O5B ? ? SING PA O3P ? ? SING O2A HOA2 ? ? SING O5B C5B ? ? SING C5B C4B ? ? SING C5B H51A ? ? SING C5B H52A ? ? SING C4B O4B ? ? SING C4B C3B ? ? SING C4B H4B ? ? SING O4B C1B ? ? SING C3B O3B ? ? SING C3B C2B ? ? SING C3B H3B ? ? SING O3B HO3A ? ? SING C2B O2B ? ? SING C2B C1B ? ? SING C2B H2B ? ? SING O2B HO2A ? ? SING C1B N9A ? ? SING C1B H1B ? ? SING N9A C8A ? ? SING N9A C4A ? ? DOUB C8A N7A ? ? SING C8A H8A ? ? SING N7A C5A ? ? SING C5A C6A ? ? DOUB C5A C4A ? ? SING C6A N6A ? ? DOUB C6A N1A ? ? SING N6A H61A ? ? SING N6A H62A ? ? SING N1A C2A ? ? DOUB C2A N3A ? ? SING C2A H2A ? ? SING N3A C4A ? ? SING N1 C2 ? ? DOUB N1 C10 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 O4 ? ? SING C4 C4X ? ? DOUB C4X N5 ? ? SING C4X C10 ? ? SING N5 C5X ? ? DOUB C5X C6 ? ? SING C5X C9A ? ? SING C6 C7 ? ? SING C6 H6 ? ? SING C7 C7M ? ? DOUB C7 C8 ? ? SING C7M HM71 ? ? SING C7M HM72 ? ? SING C7M HM73 ? ? SING C8 C8M ? ? SING C8 C9 ? ? SING C8M HM81 ? ? SING C8M HM82 ? ? SING C8M HM83 ? ? DOUB C9 C9A ? ? SING C9 H9 ? ? SING C9A N10 ? ? SING N10 C10 ? ? SING N10 C1' ? ? SING C1' C2' ? ? SING C1' H1'1 ? ? SING C1' H1'2 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O4' HO4' ? ? SING C5' O5' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING O5' P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? 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 $Ferredoxin-NADP_Reductase_Polypeptide 'Pseudomonas aeruginosa' 287 Bacteria . Pseudomonas aeruginosa 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 $Ferredoxin-NADP_Reductase_Polypeptide 'recombinant technology' . Escherichia coli . pet11a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_2H_13C_15N_labeled_pa-FPR _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1.2 mM '[U-100% 13C; U-100% 15N; 80% 2H]' 'sodium phosphate buffer pH7' 50 mM 'natural abundance' stop_ save_ save_13C_15N_labeled_pa-FPR _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1.2 mM '[U-99% 13C; U-99% 15N]' 'sodium phosphate buffer pH7' 50 mM 'natural abundance' stop_ save_ save_15N_labeled_pa-FPR _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1.2 mM '[U-99% 15N]' 'sodium phosphate buffer pH7' 50 mM 'natural abundance' stop_ save_ save_selective_labeled_pa-FPR _Saveframe_category sample _Sample_type solution _Details '15N-Tyr, 15N-Phe,15N-Thr, 15N-Val, 15N-Phe and 15N-Gly selective labeled pa-FPR samples' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $assembly 1.2 mM [U-15N]-Leu 'sodium phosphate buffer pH7' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $15N_labeled_pa-FPR save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $13C_15N_labeled_pa-FPR save_ save_3D_CBCA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $13C_15N_labeled_pa-FPR save_ save_3D_HNCO_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $2H_13C_15N_labeled_pa-FPR save_ save_3D_HNCA_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $2H_13C_15N_labeled_pa-FPR save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $2H_13C_15N_labeled_pa-FPR save_ save_3D_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $2H_13C_15N_labeled_pa-FPR save_ save_3D_HN(CO)CA_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $2H_13C_15N_labeled_pa-FPR save_ save_3D_(HCA)CO(CA)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D (HCA)CO(CA)NH' _Sample_label $2H_13C_15N_labeled_pa-FPR save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 0.1 M pH 7 0.1 pH pressure 1 . atm temperature 298 0.1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; 1H chemical shifts were referenced to the proton resonance of DSS at 0 ppm, while 15N and 13C shifts were referenced indirectly using the ratios 0.101329118 and 0.251449530, respectively ; 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 DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D CBCA(CO)NH' '3D HNCO' '3D HNCACB' '3D HN(CO)CA' '3D (HCA)CO(CA)NH' stop_ loop_ _Sample_label $15N_labeled_pa-FPR $13C_15N_labeled_pa-FPR $2H_13C_15N_labeled_pa-FPR stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'subunit 1' _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 3 4 LEU H H 7.94 0.01 1 2 3 4 LEU C C 173.97 0.02 1 3 3 4 LEU CA C 53.93 0.1 1 4 3 4 LEU CB C 43.83 0.1 1 5 3 4 LEU N N 119.4 0.02 1 6 4 5 TYR H H 9.35 0.01 1 7 4 5 TYR C C 175.72 0.02 1 8 4 5 TYR CA C 57.07 0.1 1 9 4 5 TYR CB C 39.37 0.1 1 10 4 5 TYR N N 122.4 0.02 1 11 5 6 THR H H 8.58 0.01 1 12 5 6 THR C C 177.44 0.02 1 13 5 6 THR CA C 61.86 0.1 1 14 5 6 THR CB C 69.54 0.1 1 15 5 6 THR N N 116.69 0.02 1 16 6 7 GLU H H 9.13 0.01 1 17 6 7 GLU C C 176.67 0.02 1 18 6 7 GLU CA C 52.96 0.1 1 19 6 7 GLU CB C 31.04 0.1 1 20 6 7 GLU N N 125.16 0.02 1 21 7 8 ARG H H 8.58 0.01 1 22 7 8 ARG C C 174.99 0.02 1 23 7 8 ARG CA C 53.72 0.1 1 24 7 8 ARG CB C 33.07 0.1 1 25 7 8 ARG N N 118.1 0.02 1 26 8 9 VAL H H 9.04 0.01 1 27 8 9 VAL C C 174.63 0.02 1 28 8 9 VAL CA C 63.69 0.1 1 29 8 9 VAL CB C 31.58 0.1 1 30 8 9 VAL N N 122.46 0.02 1 31 9 10 LEU H H 10.01 0.01 1 32 9 10 LEU C C 174.74 0.02 1 33 9 10 LEU CA C 55.68 0.1 1 34 9 10 LEU CB C 43.76 0.1 1 35 9 10 LEU N N 130.79 0.02 1 36 10 11 SER H H 7.53 0.01 1 37 10 11 SER C C 179.86 0.02 1 38 10 11 SER CA C 58.04 0.1 1 39 10 11 SER CB C 64.17 0.1 1 40 10 11 SER N N 110.21 0.02 1 41 11 12 VAL H H 8.56 0.01 1 42 11 12 VAL C C 177.13 0.02 1 43 11 12 VAL CA C 61.68 0.1 1 44 11 12 VAL CB C 35.57 0.1 1 45 11 12 VAL N N 119.92 0.02 1 46 12 13 HIS H H 9.28 0.01 1 47 12 13 HIS C C 178.17 0.02 1 48 12 13 HIS CA C 56.06 0.1 1 49 12 13 HIS CB C 33.79 0.1 1 50 12 13 HIS N N 126.77 0.02 1 51 13 14 HIS H H 8.56 0.01 1 52 13 14 HIS C C 177.1 0.02 1 53 13 14 HIS CA C 55.93 0.1 1 54 13 14 HIS CB C 30.95 0.1 1 55 13 14 HIS N N 126.93 0.02 1 56 14 15 TRP H H 8.29 0.01 1 57 14 15 TRP C C 174.92 0.02 1 58 14 15 TRP CA C 58.33 0.1 1 59 14 15 TRP CB C 29.45 0.1 1 60 14 15 TRP N N 126.2 0.02 1 61 15 16 ASN H H 8.5 0.01 1 62 15 16 ASN C C 176.44 0.02 1 63 15 16 ASN CA C 52.81 0.1 1 64 15 16 ASN CB C 36.32 0.1 1 65 15 16 ASN N N 115.8 0.02 1 66 17 18 THR H H 8.28 0.01 1 67 17 18 THR C C 178.78 0.02 1 68 17 18 THR CA C 62.24 0.1 1 69 17 18 THR CB C 70.5 0.1 1 70 17 18 THR N N 108.3 0.02 1 71 18 19 LEU H H 7.83 0.01 1 72 18 19 LEU C C 174.64 0.02 1 73 18 19 LEU CA C 54.03 0.1 1 74 18 19 LEU CB C 47.75 0.1 1 75 18 19 LEU N N 120.81 0.02 1 76 19 20 PHE H H 10.52 0.01 1 77 19 20 PHE C C 180.78 0.02 1 78 19 20 PHE CA C 56.19 0.1 1 79 19 20 PHE CB C 41.64 0.1 1 80 19 20 PHE N N 122.37 0.02 1 81 20 21 SER H H 9.58 0.01 1 82 20 21 SER C C 179.33 0.02 1 83 20 21 SER CA C 57.69 0.1 1 84 20 21 SER CB C 67.42 0.1 1 85 20 21 SER N N 115.99 0.02 1 86 21 22 PHE H H 8.69 0.01 1 87 21 22 PHE C C 179.16 0.02 1 88 21 22 PHE CA C 55.47 0.1 1 89 21 22 PHE CB C 40.93 0.1 1 90 21 22 PHE N N 116.76 0.02 1 91 22 23 LYS H H 8.41 0.01 1 92 22 23 LYS C C 174.25 0.02 1 93 22 23 LYS CA C 53.64 0.1 1 94 22 23 LYS CB C 36.4 0.1 1 95 22 23 LYS N N 117.66 0.02 1 96 23 24 THR H H 9.72 0.01 1 97 23 24 THR C C 177.07 0.02 1 98 23 24 THR CA C 60.17 0.1 1 99 23 24 THR CB C 72.35 0.1 1 100 23 24 THR N N 114.02 0.02 1 101 24 25 THR H H 8.73 0.01 1 102 24 25 THR C C 179.52 0.02 1 103 24 25 THR CA C 63.02 0.1 1 104 24 25 THR CB C 70.95 0.1 1 105 24 25 THR N N 109.6 0.02 1 106 25 26 ARG H H 8.03 0.01 1 107 25 26 ARG C C 176.91 0.02 1 108 25 26 ARG CA C 53.65 0.1 1 109 25 26 ARG CB C 34.48 0.1 1 110 25 26 ARG N N 117.86 0.02 1 111 27 28 PRO C C 173.91 0.02 1 112 27 28 PRO CA C 64.35 0.1 1 113 27 28 PRO CB C 31.52 0.1 1 114 28 29 GLY H H 9.17 0.01 1 115 28 29 GLY C C 177.07 0.02 1 116 28 29 GLY CA C 44.96 0.1 1 117 28 29 GLY N N 105 0.02 1 118 29 30 LEU H H 8.02 0.01 1 119 29 30 LEU C C 176.92 0.02 1 120 29 30 LEU CA C 54.5 0.1 1 121 29 30 LEU CB C 39.86 0.1 1 122 29 30 LEU N N 123.53 0.02 1 123 30 31 ARG H H 8.42 0.01 1 124 30 31 ARG C C 177.01 0.02 1 125 30 31 ARG CA C 54.65 0.1 1 126 30 31 ARG CB C 30.74 0.1 1 127 30 31 ARG N N 128.92 0.02 1 128 31 32 PHE H H 7.69 0.01 1 129 31 32 PHE C C 178.32 0.02 1 130 31 32 PHE CA C 55.57 0.1 1 131 31 32 PHE CB C 41.15 0.1 1 132 31 32 PHE N N 116.52 0.02 1 133 32 33 LYS H H 8.44 0.01 1 134 32 33 LYS C C 176.56 0.02 1 135 32 33 LYS CA C 54.46 0.1 1 136 32 33 LYS CB C 33.03 0.1 1 137 32 33 LYS N N 120.43 0.02 1 138 33 34 THR H H 8.15 0.01 1 139 33 34 THR C C 178.35 0.02 1 140 33 34 THR CA C 64.4 0.1 1 141 33 34 THR CB C 69.18 0.1 1 142 33 34 THR N N 119.23 0.02 1 143 34 35 GLY H H 8.71 0.01 1 144 34 35 GLY C C 174.78 0.02 1 145 34 35 GLY CA C 45.5 0.1 1 146 34 35 GLY N N 116.24 0.02 1 147 35 36 GLN H H 7.89 0.01 1 148 35 36 GLN C C 176.92 0.02 1 149 35 36 GLN CA C 57.48 0.1 1 150 35 36 GLN CB C 31.01 0.1 1 151 35 36 GLN N N 116.49 0.02 1 152 36 37 PHE H H 9.15 0.01 1 153 36 37 PHE C C 178.02 0.02 1 154 36 37 PHE CA C 55.35 0.1 1 155 36 37 PHE CB C 41.26 0.1 1 156 36 37 PHE N N 115.07 0.02 1 157 37 38 VAL H H 8.83 0.01 1 158 37 38 VAL C C 178.02 0.02 1 159 37 38 VAL CA C 58.97 0.1 1 160 37 38 VAL CB C 35.6 0.1 1 161 37 38 VAL N N 114.98 0.02 1 162 38 39 MET H H 7.93 0.01 1 163 38 39 MET C C 175.99 0.02 1 164 38 39 MET CA C 53.55 0.1 1 165 38 39 MET CB C 31.71 0.1 1 166 38 39 MET N N 118.22 0.02 1 167 39 40 ILE H H 8.88 0.01 1 168 39 40 ILE C C 176.51 0.02 1 169 39 40 ILE CA C 58.72 0.1 1 170 39 40 ILE CB C 41.24 0.1 1 171 39 40 ILE N N 115.46 0.02 1 172 40 41 GLY H H 8.36 0.01 1 173 40 41 GLY C C 180.72 0.02 1 174 40 41 GLY CA C 46.93 0.1 1 175 40 41 GLY N N 104.55 0.02 1 176 41 42 LEU H H 7.34 0.01 1 177 41 42 LEU C C 175.92 0.02 1 178 41 42 LEU CA C 52.01 0.1 1 179 41 42 LEU CB C 46.02 0.1 1 180 41 42 LEU N N 115.36 0.02 1 181 42 43 GLU H H 8.69 0.01 1 182 42 43 GLU C C 176.12 0.02 1 183 42 43 GLU CA C 56.68 0.1 1 184 42 43 GLU CB C 29.48 0.1 1 185 42 43 GLU N N 121.27 0.02 1 186 43 44 VAL H H 8.75 0.01 1 187 43 44 VAL C C 176.09 0.02 1 188 43 44 VAL CA C 61.87 0.1 1 189 43 44 VAL CB C 34.22 0.1 1 190 43 44 VAL N N 128.47 0.02 1 191 44 45 ASP H H 9.36 0.01 1 192 44 45 ASP C C 175.19 0.02 1 193 44 45 ASP CA C 55.47 0.1 1 194 44 45 ASP CB C 39.33 0.1 1 195 44 45 ASP N N 127.76 0.02 1 196 45 46 GLY H H 8.6 0.01 1 197 45 46 GLY C C 177.77 0.02 1 198 45 46 GLY CA C 45.24 0.1 1 199 45 46 GLY N N 102.11 0.02 1 200 46 47 ARG H H 7.95 0.01 1 201 46 47 ARG C C 177.93 0.02 1 202 46 47 ARG CA C 52.08 0.1 1 203 46 47 ARG CB C 30.58 0.1 1 204 46 47 ARG N N 122.43 0.02 1 205 47 48 PRO C C 175.98 0.02 1 206 47 48 PRO CA C 63.37 0.1 1 207 47 48 PRO CB C 31.5 0.1 1 208 48 49 LEU H H 9.06 0.01 1 209 48 49 LEU C C 178 0.02 1 210 48 49 LEU CA C 55.21 0.1 1 211 48 49 LEU CB C 41.69 0.1 1 212 48 49 LEU N N 133 0.02 1 213 49 50 MET H H 8.01 0.01 1 214 49 50 MET C C 174.1 0.02 1 215 49 50 MET CA C 52.04 0.1 1 216 49 50 MET CB C 33.96 0.1 1 217 49 50 MET N N 119.55 0.02 1 218 50 51 ARG H H 9.73 0.01 1 219 50 51 ARG C C 176.55 0.02 1 220 50 51 ARG CA C 52.82 0.1 1 221 50 51 ARG CB C 33.88 0.1 1 222 50 51 ARG N N 121.07 0.02 1 223 51 52 ALA H H 7.77 0.01 1 224 51 52 ALA C C 175.6 0.02 1 225 51 52 ALA CA C 52.82 0.1 1 226 51 52 ALA CB C 18.3 0.1 1 227 51 52 ALA N N 124.4 0.02 1 228 52 53 TYR H H 9.25 0.01 1 229 52 53 TYR C C 176.26 0.02 1 230 52 53 TYR CA C 57.41 0.1 1 231 52 53 TYR CB C 43.46 0.1 1 232 52 53 TYR N N 122.37 0.02 1 233 53 54 SER H H 8.84 0.01 1 234 53 54 SER C C 178.75 0.02 1 235 53 54 SER CA C 60.67 0.1 1 236 53 54 SER CB C 64.09 0.1 1 237 53 54 SER N N 122 0.02 1 238 54 55 ILE H H 7.83 0.01 1 239 54 55 ILE C C 176.34 0.02 1 240 54 55 ILE CA C 63.01 0.1 1 241 54 55 ILE CB C 36.47 0.1 1 242 54 55 ILE N N 123.91 0.02 1 243 55 56 ALA H H 7.98 0.01 1 244 55 56 ALA C C 175.7 0.02 1 245 55 56 ALA CA C 51.68 0.1 1 246 55 56 ALA CB C 19.01 0.1 1 247 55 56 ALA N N 129.05 0.02 1 248 56 57 SER H H 7.24 0.01 1 249 56 57 SER C C 178.39 0.02 1 250 56 57 SER CA C 53.61 0.1 1 251 56 57 SER CB C 61.86 0.1 1 252 56 57 SER N N 108.2 0.02 1 253 57 58 PRO C C 171.6 0.02 1 254 57 58 PRO CA C 60.89 0.1 1 255 57 58 PRO CB C 31.55 0.1 1 256 58 59 ASN H H 9.43 0.01 1 257 58 59 ASN C C 175.27 0.02 1 258 58 59 ASN CA C 55.11 0.1 1 259 58 59 ASN CB C 35.98 0.1 1 260 58 59 ASN N N 122.01 0.02 1 261 59 60 TYR H H 6.46 0.01 1 262 59 60 TYR C C 175.28 0.02 1 263 59 60 TYR CA C 55.18 0.1 1 264 59 60 TYR CB C 37.53 0.1 1 265 59 60 TYR N N 114.26 0.02 1 266 60 61 GLU H H 6.83 0.01 1 267 60 61 GLU C C 174.64 0.02 1 268 60 61 GLU CA C 55.78 0.1 1 269 60 61 GLU CB C 30.07 0.1 1 270 60 61 GLU N N 121.98 0.02 1 271 61 62 GLU H H 8.9 0.01 1 272 61 62 GLU C C 177.33 0.02 1 273 61 62 GLU CA C 56.02 0.1 1 274 61 62 GLU CB C 28.21 0.1 1 275 61 62 GLU N N 121.95 0.02 1 276 62 63 HIS H H 7.3 0.01 1 277 62 63 HIS C C 179 0.02 1 278 62 63 HIS CA C 55.25 0.1 1 279 62 63 HIS CB C 32.29 0.1 1 280 62 63 HIS N N 115.43 0.02 1 281 63 64 LEU H H 8.77 0.01 1 282 63 64 LEU C C 176.08 0.02 1 283 63 64 LEU CA C 53.4 0.1 1 284 63 64 LEU CB C 43.92 0.1 1 285 63 64 LEU N N 118.57 0.02 1 286 64 65 GLU H H 7.13 0.01 1 287 64 65 GLU C C 180.75 0.02 1 288 64 65 GLU CA C 53.94 0.1 1 289 64 65 GLU CB C 33.21 0.1 1 290 64 65 GLU N N 119.7 0.02 1 291 65 66 PHE H H 8.21 0.01 1 292 65 66 PHE C C 179 0.02 1 293 65 66 PHE CA C 56.36 0.1 1 294 65 66 PHE CB C 41.83 0.1 1 295 65 66 PHE N N 121.18 0.02 1 296 66 67 PHE H H 10.51 0.01 1 297 66 67 PHE C C 178.05 0.02 1 298 66 67 PHE CA C 53.96 0.1 1 299 66 67 PHE CB C 40.08 0.1 1 300 66 67 PHE N N 125.09 0.02 1 301 67 68 SER H H 9.9 0.01 1 302 67 68 SER C C 178.52 0.02 1 303 67 68 SER CA C 55.81 0.1 1 304 67 68 SER CB C 65.91 0.1 1 305 67 68 SER N N 119.5 0.02 1 306 68 69 ILE H H 8.81 0.01 1 307 68 69 ILE C C 176.38 0.02 1 308 68 69 ILE CA C 57.36 0.1 1 309 68 69 ILE CB C 40.79 0.1 1 310 68 69 ILE N N 127.99 0.02 1 311 69 70 LYS H H 7.59 0.01 1 312 69 70 LYS C C 176.69 0.02 1 313 69 70 LYS CA C 56.47 0.1 1 314 69 70 LYS CB C 32.56 0.1 1 315 69 70 LYS N N 121.81 0.02 1 316 70 71 VAL H H 8.18 0.01 1 317 70 71 VAL C C 175.33 0.02 1 318 70 71 VAL CA C 59.46 0.1 1 319 70 71 VAL N N 127.48 0.02 1 320 71 72 PRO C C 175.17 0.02 1 321 72 73 ASP H H 8.54 0.01 1 322 72 73 ASP C C 174.92 0.02 1 323 72 73 ASP CA C 53.17 0.1 1 324 72 73 ASP CB C 39.76 0.1 1 325 72 73 ASP N N 118.23 0.02 1 326 73 74 GLY H H 8.23 0.01 1 327 73 74 GLY C C 177.92 0.02 1 328 73 74 GLY CA C 44.59 0.1 1 329 73 74 GLY N N 113.61 0.02 1 330 74 75 PRO C C 174.38 0.02 1 331 74 75 PRO CA C 66.36 0.1 1 332 74 75 PRO CB C 32.5 0.1 1 333 75 76 LEU H H 9.91 0.01 1 334 75 76 LEU C C 170.22 0.02 1 335 75 76 LEU CA C 57.17 0.1 1 336 75 76 LEU CB C 41.72 0.1 1 337 75 76 LEU N N 114.42 0.02 1 338 76 77 THR H H 10.13 0.01 1 339 76 77 THR C C 173.77 0.02 1 340 76 77 THR CA C 67.41 0.1 1 341 76 77 THR CB C 70.38 0.1 1 342 76 77 THR N N 114.34 0.02 1 343 77 78 SER H H 8.77 0.01 1 344 77 78 SER C C 175.59 0.02 1 345 77 78 SER CA C 61.45 0.1 1 346 77 78 SER CB C 62.74 0.1 1 347 77 78 SER N N 118.45 0.02 1 348 78 79 ARG H H 7.13 0.01 1 349 78 79 ARG C C 172.28 0.02 1 350 78 79 ARG CA C 57.52 0.1 1 351 78 79 ARG CB C 30.66 0.1 1 352 78 79 ARG N N 120.93 0.02 1 353 79 80 LEU H H 9.31 0.01 1 354 79 80 LEU C C 174.73 0.02 1 355 79 80 LEU CA C 56.98 0.1 1 356 79 80 LEU CB C 44.72 0.1 1 357 79 80 LEU N N 123.41 0.02 1 358 80 81 GLN H H 7.51 0.01 1 359 80 81 GLN C C 176.68 0.02 1 360 80 81 GLN CA C 56.66 0.1 1 361 80 81 GLN CB C 26.48 0.1 1 362 80 81 GLN N N 108.5 0.02 1 363 81 82 HIS H H 7.04 0.01 1 364 81 82 HIS C C 176.42 0.02 1 365 81 82 HIS CA C 55.45 0.1 1 366 81 82 HIS CB C 30.55 0.1 1 367 81 82 HIS N N 119.02 0.02 1 368 82 83 LEU H H 7.52 0.01 1 369 82 83 LEU C C 176.19 0.02 1 370 82 83 LEU CA C 56.04 0.1 1 371 82 83 LEU CB C 43.8 0.1 1 372 82 83 LEU N N 121.85 0.02 1 373 83 84 LYS H H 8.69 0.01 1 374 83 84 LYS C C 176.46 0.02 1 375 83 84 LYS CA C 53.55 0.1 1 376 83 84 LYS CB C 35.89 0.1 1 377 83 84 LYS N N 119.58 0.02 1 378 84 85 GLU H H 8.64 0.01 1 379 84 85 GLU C C 174.55 0.02 1 380 84 85 GLU CA C 58.25 0.1 1 381 84 85 GLU CB C 28.7 0.1 1 382 84 85 GLU N N 119.2 0.02 1 383 85 86 GLY H H 9.22 0.01 1 384 85 86 GLY C C 174.54 0.02 1 385 85 86 GLY CA C 44.87 0.1 1 386 85 86 GLY N N 114.1 0.02 1 387 86 87 ASP H H 8.03 0.01 1 388 86 87 ASP C C 176.74 0.02 1 389 86 87 ASP CA C 54.91 0.1 1 390 86 87 ASP CB C 41.36 0.1 1 391 86 87 ASP N N 121.47 0.02 1 392 87 88 GLU H H 8.13 0.01 1 393 87 88 GLU C C 176.31 0.02 1 394 87 88 GLU CA C 55.13 0.1 1 395 87 88 GLU CB C 31.82 0.1 1 396 87 88 GLU N N 117.15 0.02 1 397 88 89 LEU H H 8.78 0.01 1 398 88 89 LEU C C 176.71 0.02 1 399 88 89 LEU CA C 53.52 0.1 1 400 88 89 LEU CB C 46.56 0.1 1 401 88 89 LEU N N 123.53 0.02 1 402 89 90 MET H H 8.51 0.01 1 403 89 90 MET C C 176.17 0.02 1 404 89 90 MET CA C 55.03 0.1 1 405 89 90 MET CB C 33.89 0.1 1 406 89 90 MET N N 122.75 0.02 1 407 90 91 VAL H H 8.79 0.01 1 408 90 91 VAL C C 176.26 0.02 1 409 90 91 VAL CA C 60.95 0.1 1 410 90 91 VAL CB C 36.29 0.1 1 411 90 91 VAL N N 120.65 0.02 1 412 91 92 SER H H 9.19 0.01 1 413 91 92 SER C C 179.85 0.02 1 414 91 92 SER CA C 58.82 0.1 1 415 91 92 SER CB C 63.36 0.1 1 416 91 92 SER N N 121.89 0.02 1 417 92 93 ARG H H 7.52 0.01 1 418 92 93 ARG C C 174.55 0.02 1 419 92 93 ARG CA C 56.75 0.1 1 420 92 93 ARG CB C 30.94 0.1 1 421 92 93 ARG N N 109.92 0.02 1 422 93 94 LYS H H 7.72 0.01 1 423 93 94 LYS C C 178.48 0.02 1 424 93 94 LYS CA C 52.82 0.1 1 425 93 94 LYS CB C 33.2 0.1 1 426 93 94 LYS N N 118.27 0.02 1 427 94 95 PRO C C 176.42 0.02 1 428 94 95 PRO CA C 62.42 0.1 1 429 94 95 PRO CB C 32.02 0.1 1 430 95 96 THR H H 8.27 0.01 1 431 95 96 THR C C 180.93 0.02 1 432 95 96 THR CA C 59.78 0.1 1 433 95 96 THR CB C 69.16 0.1 1 434 95 96 THR N N 115.28 0.02 1 435 96 97 GLY H H 7.47 0.01 1 436 96 97 GLY C C 176.62 0.02 1 437 96 97 GLY CA C 45.32 0.1 1 438 96 97 GLY N N 106.87 0.02 1 439 97 98 THR H H 8.31 0.01 1 440 97 98 THR C C 174.9 0.02 1 441 97 98 THR CA C 61.71 0.1 1 442 97 98 THR CB C 70.38 0.1 1 443 97 98 THR N N 109.81 0.02 1 444 98 99 LEU H H 9.56 0.01 1 445 98 99 LEU C C 178.51 0.02 1 446 98 99 LEU CA C 53.64 0.1 1 447 98 99 LEU CB C 38.09 0.1 1 448 98 99 LEU N N 127.03 0.02 1 449 99 100 VAL H H 7.08 0.01 1 450 99 100 VAL C C 174.81 0.02 1 451 99 100 VAL CA C 57.56 0.1 1 452 99 100 VAL CB C 34.15 0.1 1 453 99 100 VAL N N 107.72 0.02 1 454 100 101 HIS H H 8.66 0.01 1 455 100 101 HIS C C 172.37 0.02 1 456 100 101 HIS CA C 59.5 0.1 1 457 100 101 HIS CB C 31.25 0.1 1 458 100 101 HIS N N 119.7 0.02 1 459 101 102 ASP H H 8.32 0.01 1 460 101 102 ASP C C 175.08 0.02 1 461 101 102 ASP CA C 55.87 0.1 1 462 101 102 ASP CB C 40.42 0.1 1 463 101 102 ASP N N 111.97 0.02 1 464 102 103 ASP H H 7.31 0.01 1 465 102 103 ASP C C 177.8 0.02 1 466 102 103 ASP CA C 54.7 0.1 1 467 102 103 ASP CB C 39.85 0.1 1 468 102 103 ASP N N 117.2 0.02 1 469 103 104 LEU H H 7.43 0.01 1 470 103 104 LEU C C 173.47 0.02 1 471 103 104 LEU CA C 52.8 0.1 1 472 103 104 LEU CB C 43.27 0.1 1 473 103 104 LEU N N 118.29 0.02 1 474 104 105 LEU H H 8.6 0.01 1 475 104 105 LEU C C 176.52 0.02 1 476 104 105 LEU CA C 53.52 0.1 1 477 104 105 LEU CB C 40.4 0.1 1 478 104 105 LEU N N 125.61 0.02 1 479 105 106 PRO C C 174.13 0.02 1 480 105 106 PRO CA C 63.37 0.1 1 481 105 106 PRO CB C 31.42 0.1 1 482 106 107 GLY H H 8.66 0.01 1 483 106 107 GLY C C 181.37 0.02 1 484 106 107 GLY CA C 45.03 0.1 1 485 106 107 GLY N N 110.96 0.02 1 486 107 108 LYS H H 8.87 0.01 1 487 107 108 LYS C C 174.94 0.02 1 488 107 108 LYS CA C 57.78 0.1 1 489 107 108 LYS CB C 35.53 0.1 1 490 107 108 LYS N N 117.22 0.02 1 491 108 109 HIS H H 8.11 0.01 1 492 108 109 HIS C C 179.21 0.02 1 493 108 109 HIS CA C 52.45 0.1 1 494 108 109 HIS CB C 30.92 0.1 1 495 108 109 HIS N N 118.42 0.02 1 496 109 110 LEU H H 8.14 0.01 1 497 109 110 LEU C C 178.28 0.02 1 498 109 110 LEU CA C 52.53 0.1 1 499 109 110 LEU CB C 40.92 0.1 1 500 109 110 LEU N N 123.76 0.02 1 501 110 111 TYR H H 9.37 0.01 1 502 110 111 TYR C C 178.2 0.02 1 503 110 111 TYR CA C 57.99 0.1 1 504 110 111 TYR CB C 39.26 0.1 1 505 110 111 TYR N N 126.73 0.02 1 506 111 112 LEU H H 9.46 0.01 1 507 111 112 LEU C C 178.18 0.02 1 508 111 112 LEU CA C 52.52 0.1 1 509 111 112 LEU CB C 39.82 0.1 1 510 111 112 LEU N N 125.16 0.02 1 511 112 113 LEU H H 8.65 0.01 1 512 112 113 LEU C C 176.96 0.02 1 513 112 113 LEU CA C 54.56 0.1 1 514 112 113 LEU CB C 40.09 0.1 1 515 112 113 LEU N N 123.22 0.02 1 516 113 114 SER H H 8.44 0.01 1 517 113 114 SER C C 175.97 0.02 1 518 113 114 SER CA C 56.98 0.1 1 519 113 114 SER N N 116.72 0.02 1 520 114 115 THR H H 7.61 0.01 1 521 114 115 THR C C 175.84 0.02 1 522 114 115 THR CA C 58.66 0.1 1 523 114 115 THR CB C 71.33 0.1 1 524 114 115 THR N N 109.48 0.02 1 525 115 116 GLY H H 7.79 0.01 1 526 115 116 GLY C C 174.76 0.02 1 527 115 116 GLY CA C 47.08 0.1 1 528 115 116 GLY N N 108.74 0.02 1 529 116 117 THR H H 9.6 0.01 1 530 116 117 THR C C 176.33 0.02 1 531 116 117 THR CA C 64.5 0.1 1 532 116 117 THR CB C 67.37 0.1 1 533 116 117 THR N N 119.36 0.02 1 534 117 118 GLY H H 8.87 0.01 1 535 117 118 GLY C C 180.01 0.02 1 536 117 118 GLY CA C 46.6 0.1 1 537 117 118 GLY N N 109.88 0.02 1 538 118 119 MET H H 6.8 0.01 1 539 118 119 MET C C 173.82 0.02 1 540 118 119 MET CA C 57.55 0.1 1 541 118 119 MET CB C 33.03 0.1 1 542 118 119 MET N N 114.04 0.02 1 543 119 120 ALA H H 8.69 0.01 1 544 119 120 ALA C C 176.15 0.02 1 545 119 120 ALA CA C 56.69 0.1 1 546 119 120 ALA CB C 17.75 0.1 1 547 119 120 ALA N N 120.96 0.02 1 548 120 121 PRO C C 172.3 0.02 1 549 120 121 PRO CA C 65.62 0.1 1 550 120 121 PRO CB C 30.11 0.1 1 551 121 122 PHE H H 6.91 0.01 1 552 121 122 PHE C C 173.75 0.02 1 553 121 122 PHE CA C 55.17 0.1 1 554 121 122 PHE CB C 35.65 0.1 1 555 121 122 PHE N N 118.43 0.02 1 556 122 123 LEU H H 7.87 0.01 1 557 122 123 LEU C C 172.64 0.02 1 558 122 123 LEU CA C 57.71 0.1 1 559 122 123 LEU CB C 40.4 0.1 1 560 122 123 LEU N N 123.26 0.02 1 561 123 124 SER H H 6.69 0.01 1 562 123 124 SER C C 172.75 0.02 1 563 123 124 SER CA C 62.41 0.1 1 564 123 124 SER CB C 64.07 0.1 1 565 123 124 SER N N 113.74 0.02 1 566 124 125 VAL H H 7.68 0.01 1 567 124 125 VAL C C 170.88 0.02 1 568 124 125 VAL CA C 67.18 0.1 1 569 124 125 VAL CB C 31.23 0.1 1 570 124 125 VAL N N 117.97 0.02 1 571 125 126 ILE H H 8.57 0.01 1 572 125 126 ILE C C 176.13 0.02 1 573 125 126 ILE CA C 64.26 0.1 1 574 125 126 ILE CB C 36.45 0.1 1 575 125 126 ILE N N 111.62 0.02 1 576 126 127 GLN H H 7.14 0.01 1 577 126 127 GLN C C 179.64 0.02 1 578 126 127 GLN CA C 55.02 0.1 1 579 126 127 GLN CB C 31.58 0.1 1 580 126 127 GLN N N 117.1 0.02 1 581 127 128 ASP H H 7.29 0.01 1 582 127 128 ASP C C 176.19 0.02 1 583 127 128 ASP CA C 50.36 0.1 1 584 127 128 ASP CB C 42.46 0.1 1 585 127 128 ASP N N 122.17 0.02 1 586 128 129 PRO C C 172.69 0.02 1 587 129 130 GLU H H 8.57 0.01 1 588 129 130 GLU C C 173.28 0.02 1 589 129 130 GLU CA C 58.79 0.1 1 590 129 130 GLU CB C 28.88 0.1 1 591 129 130 GLU N N 118.28 0.02 1 592 130 131 THR H H 7.88 0.01 1 593 130 131 THR C C 177.8 0.02 1 594 130 131 THR CA C 65.71 0.1 1 595 130 131 THR CB C 68.23 0.1 1 596 130 131 THR N N 115.94 0.02 1 597 131 132 TYR H H 6.26 0.01 1 598 131 132 TYR C C 176.03 0.02 1 599 131 132 TYR CA C 59.49 0.1 1 600 131 132 TYR CB C 37.55 0.1 1 601 131 132 TYR N N 114.98 0.02 1 602 132 133 GLU H H 7.35 0.01 1 603 132 133 GLU C C 172.57 0.02 1 604 132 133 GLU CA C 57.57 0.1 1 605 132 133 GLU CB C 29.57 0.1 1 606 132 133 GLU N N 117.02 0.02 1 607 133 134 ARG H H 7.21 0.01 1 608 133 134 ARG C C 176.34 0.02 1 609 133 134 ARG CA C 57.81 0.1 1 610 133 134 ARG CB C 32.62 0.1 1 611 133 134 ARG N N 115.21 0.02 1 612 134 135 TYR H H 6.83 0.01 1 613 134 135 TYR C C 177.28 0.02 1 614 134 135 TYR CA C 57.86 0.1 1 615 134 135 TYR CB C 41.51 0.1 1 616 134 135 TYR N N 113.49 0.02 1 617 135 136 GLU H H 9.22 0.01 1 618 135 136 GLU C C 174.18 0.02 1 619 135 136 GLU CA C 57.82 0.1 1 620 135 136 GLU CB C 30.8 0.1 1 621 135 136 GLU N N 118.75 0.02 1 622 136 137 LYS H H 7.67 0.01 1 623 136 137 LYS C C 177.65 0.02 1 624 136 137 LYS CA C 53.77 0.1 1 625 136 137 LYS CB C 37.39 0.1 1 626 136 137 LYS N N 113.09 0.02 1 627 137 138 VAL H H 8.88 0.01 1 628 137 138 VAL C C 179.24 0.02 1 629 137 138 VAL CA C 60.43 0.1 1 630 137 138 VAL CB C 34.01 0.1 1 631 137 138 VAL N N 124.08 0.02 1 632 138 139 ILE H H 9.23 0.01 1 633 138 139 ILE C C 178.16 0.02 1 634 138 139 ILE CA C 60.34 0.1 1 635 138 139 ILE CB C 39.01 0.1 1 636 138 139 ILE N N 128.4 0.02 1 637 139 140 LEU H H 9.22 0.01 1 638 139 140 LEU C C 178.12 0.02 1 639 139 140 LEU CA C 53.44 0.1 1 640 139 140 LEU CB C 43.48 0.1 1 641 139 140 LEU N N 128.53 0.02 1 642 140 141 VAL H H 9.42 0.01 1 643 140 141 VAL C C 176.2 0.02 1 644 140 141 VAL CA C 60.96 0.1 1 645 140 141 VAL CB C 32.49 0.1 1 646 140 141 VAL N N 129.41 0.02 1 647 141 142 HIS H H 7.7 0.01 1 648 141 142 HIS C C 178.77 0.02 1 649 141 142 HIS N N 128.72 0.02 1 650 142 143 GLY H H 8.59 0.01 1 651 142 143 GLY C C 178.66 0.02 1 652 142 143 GLY CA C 45.61 0.1 1 653 142 143 GLY N N 112.63 0.02 1 654 143 144 VAL H H 8.85 0.01 1 655 143 144 VAL C C 176.29 0.02 1 656 143 144 VAL CA C 59.02 0.1 1 657 143 144 VAL CB C 34.42 0.1 1 658 143 144 VAL N N 120.23 0.02 1 659 144 145 ARG H H 8.21 0.01 1 660 144 145 ARG C C 176.4 0.02 1 661 144 145 ARG CA C 58.16 0.1 1 662 144 145 ARG CB C 30.71 0.1 1 663 144 145 ARG N N 117.59 0.02 1 664 145 146 TRP H H 7.25 0.01 1 665 145 146 TRP C C 175.21 0.02 1 666 145 146 TRP CA C 54.36 0.1 1 667 145 146 TRP CB C 32.98 0.1 1 668 145 146 TRP N N 114.68 0.02 1 669 146 147 VAL H H 9.79 0.01 1 670 146 147 VAL C C 172.42 0.02 1 671 146 147 VAL CA C 65.88 0.1 1 672 146 147 VAL CB C 31.45 0.1 1 673 146 147 VAL N N 123.78 0.02 1 674 147 148 SER H H 8.86 0.01 1 675 147 148 SER C C 176.91 0.02 1 676 147 148 SER CA C 60.1 0.1 1 677 147 148 SER CB C 62.58 0.1 1 678 147 148 SER N N 115.2 0.02 1 679 148 149 GLU H H 7.85 0.01 1 680 148 149 GLU C C 174.27 0.02 1 681 148 149 GLU CA C 55.99 0.1 1 682 148 149 GLU CB C 28.74 0.1 1 683 148 149 GLU N N 117.36 0.02 1 684 149 150 LEU H H 7.46 0.01 1 685 149 150 LEU C C 174.43 0.02 1 686 149 150 LEU CA C 53.39 0.1 1 687 149 150 LEU CB C 37.98 0.1 1 688 149 150 LEU N N 122.99 0.02 1 689 150 151 ALA H H 8.19 0.01 1 690 150 151 ALA C C 176.57 0.02 1 691 150 151 ALA CA C 51.91 0.1 1 692 150 151 ALA CB C 19.03 0.1 1 693 150 151 ALA N N 127.84 0.02 1 694 152 153 ALA H H 6.88 0.01 1 695 152 153 ALA C C 170.93 0.02 1 696 152 153 ALA CA C 56.78 0.1 1 697 152 153 ALA CB C 19.36 0.1 1 698 152 153 ALA N N 121.17 0.02 1 699 153 154 ASP H H 8.59 0.01 1 700 153 154 ASP C C 173.72 0.02 1 701 153 154 ASP CA C 57.45 0.1 1 702 153 154 ASP CB C 39.49 0.1 1 703 153 154 ASP N N 118.16 0.02 1 704 154 155 PHE H H 8.59 0.01 1 705 154 155 PHE C C 174.68 0.02 1 706 154 155 PHE CA C 60.97 0.1 1 707 154 155 PHE CB C 38.53 0.1 1 708 154 155 PHE N N 123.81 0.02 1 709 155 156 ILE H H 8.71 0.01 1 710 155 156 ILE C C 175.45 0.02 1 711 155 156 ILE CA C 65.45 0.1 1 712 155 156 ILE CB C 38.47 0.1 1 713 155 156 ILE N N 118.33 0.02 1 714 156 157 THR H H 7.6 0.01 1 715 156 157 THR C C 175.29 0.02 1 716 156 157 THR CA C 63.48 0.1 1 717 156 157 THR CB C 70.96 0.1 1 718 156 157 THR N N 104.27 0.02 1 719 157 158 LYS H H 8.56 0.01 1 720 157 158 LYS C C 174.28 0.02 1 721 157 158 LYS CA C 56.99 0.1 1 722 157 158 LYS CB C 33.87 0.1 1 723 157 158 LYS N N 118.31 0.02 1 724 158 159 VAL H H 7.32 0.01 1 725 158 159 VAL C C 173.58 0.02 1 726 158 159 VAL CA C 65.27 0.1 1 727 158 159 VAL CB C 31.79 0.1 1 728 158 159 VAL N N 121.46 0.02 1 729 159 160 LEU H H 8.26 0.01 1 730 159 160 LEU C C 176.46 0.02 1 731 159 160 LEU CA C 58.85 0.1 1 732 159 160 LEU CB C 38.61 0.1 1 733 159 160 LEU N N 122.76 0.02 1 734 160 161 PRO C C 176.74 0.02 1 735 160 161 PRO CA C 64.79 0.1 1 736 160 161 PRO CB C 31.03 0.1 1 737 161 162 GLU H H 7.13 0.01 1 738 161 162 GLU C C 175.05 0.02 1 739 161 162 GLU CA C 53.8 0.1 1 740 161 162 GLU CB C 28.65 0.1 1 741 161 162 GLU N N 111.3 0.02 1 742 162 163 HIS H H 7.7 0.01 1 743 162 163 HIS C C 173.47 0.02 1 744 162 163 HIS CA C 59.95 0.1 1 745 162 163 HIS CB C 30.5 0.1 1 746 162 163 HIS N N 123.35 0.02 1 747 163 164 GLU H H 8.52 0.01 1 748 163 164 GLU C C 174.95 0.02 1 749 163 164 GLU CA C 58.97 0.1 1 750 163 164 GLU CB C 29.4 0.1 1 751 163 164 GLU N N 127.66 0.02 1 752 164 165 TYR H H 9.88 0.01 1 753 164 165 TYR C C 174.37 0.02 1 754 164 165 TYR CA C 58.76 0.1 1 755 164 165 TYR N N 119.78 0.02 1 756 165 166 PHE H H 7.66 0.01 1 757 165 166 PHE C C 175.68 0.02 1 758 165 166 PHE CA C 56.65 0.1 1 759 165 166 PHE CB C 37.65 0.1 1 760 165 166 PHE N N 113.97 0.02 1 761 166 167 GLY H H 8.07 0.01 1 762 166 167 GLY C C 176.69 0.02 1 763 166 167 GLY CA C 48.21 0.1 1 764 166 167 GLY N N 113.8 0.02 1 765 167 168 ASP H H 8.59 0.01 1 766 167 168 ASP C C 172.5 0.02 1 767 167 168 ASP CA C 57.29 0.1 1 768 167 168 ASP CB C 39.25 0.1 1 769 167 168 ASP N N 118.81 0.02 1 770 168 169 GLN H H 7.51 0.01 1 771 168 169 GLN C C 174.08 0.02 1 772 168 169 GLN CA C 58.67 0.1 1 773 168 169 GLN CB C 28.16 0.1 1 774 168 169 GLN N N 119.11 0.02 1 775 169 170 VAL H H 7.61 0.01 1 776 169 170 VAL C C 172.27 0.02 1 777 169 170 VAL CA C 59.65 0.1 1 778 169 170 VAL CB C 31.28 0.1 1 779 169 170 VAL N N 120.36 0.02 1 780 170 171 LYS H H 8.48 0.01 1 781 170 171 LYS C C 172.54 0.02 1 782 170 171 LYS CA C 59.94 0.1 1 783 170 171 LYS CB C 32.7 0.1 1 784 170 171 LYS N N 118.03 0.02 1 785 171 172 GLU H H 7.4 0.01 1 786 171 172 GLU C C 173.74 0.02 1 787 171 172 GLU CA C 58.09 0.1 1 788 171 172 GLU CB C 30.81 0.1 1 789 171 172 GLU N N 115.5 0.02 1 790 172 173 LYS H H 8.36 0.01 1 791 172 173 LYS C C 175.78 0.02 1 792 172 173 LYS CA C 58.73 0.1 1 793 172 173 LYS CB C 36.81 0.1 1 794 172 173 LYS N N 114.5 0.02 1 795 173 174 LEU H H 8.43 0.01 1 796 173 174 LEU C C 174.91 0.02 1 797 173 174 LEU CA C 55.24 0.1 1 798 173 174 LEU CB C 42.61 0.1 1 799 173 174 LEU N N 119.36 0.02 1 800 174 175 ILE H H 9.78 0.01 1 801 174 175 ILE C C 178.44 0.02 1 802 174 175 ILE CA C 60.6 0.1 1 803 174 175 ILE CB C 39.45 0.1 1 804 174 175 ILE N N 131.49 0.02 1 805 175 176 TYR H H 8.62 0.01 1 806 175 176 TYR C C 178.34 0.02 1 807 175 176 TYR CA C 54.55 0.1 1 808 175 176 TYR CB C 39.97 0.1 1 809 175 176 TYR N N 128.47 0.02 1 810 176 177 TYR H H 9.67 0.01 1 811 176 177 TYR CA C 55.55 0.1 1 812 176 177 TYR CB C 39.27 0.1 1 813 176 177 TYR N N 134.04 0.02 1 814 177 178 PRO C C 175.85 0.02 1 815 177 178 PRO CA C 61.52 0.1 1 816 177 178 PRO CB C 33.44 0.1 1 817 178 179 LEU H H 8.61 0.01 1 818 178 179 LEU C C 177.79 0.02 1 819 178 179 LEU CA C 54.69 0.1 1 820 178 179 LEU CB C 46 0.1 1 821 178 179 LEU N N 122.53 0.02 1 822 179 180 VAL H H 7.46 0.01 1 823 179 180 VAL C C 173.79 0.02 1 824 179 180 VAL CA C 60.09 0.1 1 825 179 180 VAL CB C 35.27 0.1 1 826 179 180 VAL N N 122.26 0.02 1 827 180 181 THR H H 8.1 0.01 1 828 180 181 THR CA C 63.09 0.1 1 829 180 181 THR CB C 70.3 0.1 1 830 180 181 THR N N 112.9 0.02 1 831 181 182 ARG H H 8.46 0.01 1 832 181 182 ARG C C 176.9 0.02 1 833 181 182 ARG CA C 56.5 0.1 1 834 181 182 ARG CB C 28.79 0.1 1 835 181 182 ARG N N 118.87 0.02 1 836 182 183 GLU H H 7.09 0.01 1 837 182 183 GLU C C 179.68 0.02 1 838 182 183 GLU CA C 53.54 0.1 1 839 182 183 GLU CB C 30.84 0.1 1 840 182 183 GLU N N 116.32 0.02 1 841 183 184 PRO C C 175.64 0.02 1 842 183 184 PRO CA C 63.72 0.1 1 843 183 184 PRO CB C 31.6 0.1 1 844 184 185 PHE H H 7.81 0.01 1 845 184 185 PHE C C 177.35 0.02 1 846 184 185 PHE CA C 57.65 0.1 1 847 184 185 PHE CB C 41.59 0.1 1 848 184 185 PHE N N 120.64 0.02 1 849 187 188 GLN H H 8.42 0.01 1 850 187 188 GLN C C 175.97 0.02 1 851 187 188 GLN CA C 53.91 0.1 1 852 187 188 GLN CB C 31.92 0.1 1 853 187 188 GLN N N 123.44 0.02 1 854 188 189 GLY H H 7.45 0.01 1 855 188 189 GLY C C 180.7 0.02 1 856 188 189 GLY CA C 43.61 0.1 1 857 188 189 GLY N N 109.26 0.02 1 858 189 190 ARG H H 8.41 0.01 1 859 189 190 ARG C C 173.31 0.02 1 860 189 190 ARG CA C 54.57 0.1 1 861 189 190 ARG CB C 31.15 0.1 1 862 189 190 ARG N N 116.43 0.02 1 863 196 197 SER H H 8.24 0.01 1 864 196 197 SER C C 175.88 0.02 1 865 196 197 SER CA C 58.9 0.1 1 866 196 197 SER CB C 64.07 0.1 1 867 196 197 SER N N 110.5 0.02 1 868 197 198 GLY H H 7.3 0.01 1 869 197 198 GLY C C 177.86 0.02 1 870 197 198 GLY CA C 45.15 0.1 1 871 197 198 GLY N N 110.19 0.02 1 872 198 199 LYS H H 8.12 0.01 1 873 198 199 LYS C C 174.57 0.02 1 874 198 199 LYS CA C 58.76 0.1 1 875 198 199 LYS CB C 32.43 0.1 1 876 198 199 LYS N N 125.41 0.02 1 877 199 200 LEU H H 7.45 0.01 1 878 199 200 LEU C C 175.26 0.02 1 879 199 200 LEU CA C 58.73 0.1 1 880 199 200 LEU CB C 41.49 0.1 1 881 199 200 LEU N N 115.85 0.02 1 882 200 201 PHE H H 5.61 0.01 1 883 200 201 PHE C C 174.04 0.02 1 884 200 201 PHE CA C 58.84 0.1 1 885 200 201 PHE CB C 36.41 0.1 1 886 200 201 PHE N N 112.8 0.02 1 887 201 202 GLU H H 7.43 0.01 1 888 201 202 GLU C C 171.62 0.02 1 889 201 202 GLU CA C 52.68 0.1 1 890 201 202 GLU CB C 29.36 0.1 1 891 201 202 GLU N N 117.68 0.02 1 892 202 203 ASP H H 8.66 0.01 1 893 202 203 ASP C C 172.55 0.02 1 894 202 203 ASP CA C 57.39 0.1 1 895 202 203 ASP CB C 40.72 0.1 1 896 202 203 ASP N N 119.36 0.02 1 897 203 204 ILE H H 7.39 0.01 1 898 203 204 ILE C C 175.67 0.02 1 899 203 204 ILE CA C 61.59 0.1 1 900 203 204 ILE CB C 38 0.1 1 901 203 204 ILE N N 109.78 0.02 1 902 204 205 GLY H H 7.74 0.01 1 903 204 205 GLY C C 177.34 0.02 1 904 204 205 GLY CA C 46.32 0.1 1 905 204 205 GLY N N 110.38 0.02 1 906 205 206 LEU H H 7.82 0.01 1 907 205 206 LEU C C 178.25 0.02 1 908 205 206 LEU CA C 51.97 0.1 1 909 205 206 LEU CB C 41.92 0.1 1 910 205 206 LEU N N 121.58 0.02 1 911 210 211 PRO C C 173.14 0.02 1 912 210 211 PRO CA C 64.19 0.1 1 913 210 211 PRO CB C 31.51 0.1 1 914 211 212 GLN H H 8.59 0.01 1 915 211 212 GLN C C 173.85 0.02 1 916 211 212 GLN CA C 59.01 0.1 1 917 211 212 GLN CB C 28.3 0.1 1 918 211 212 GLN N N 121.3 0.02 1 919 212 213 ASP H H 7.74 0.01 1 920 212 213 ASP C C 174.83 0.02 1 921 212 213 ASP CA C 55.87 0.1 1 922 212 213 ASP CB C 43.86 0.1 1 923 212 213 ASP N N 115.29 0.02 1 924 213 214 ASP H H 8.24 0.01 1 925 213 214 ASP C C 178.17 0.02 1 926 213 214 ASP CA C 56.24 0.1 1 927 213 214 ASP CB C 44.34 0.1 1 928 213 214 ASP N N 121.94 0.02 1 929 214 215 ARG H H 9.11 0.01 1 930 214 215 ARG C C 175.84 0.02 1 931 214 215 ARG CA C 51.15 0.1 1 932 214 215 ARG CB C 32.41 0.1 1 933 214 215 ARG N N 121.06 0.02 1 934 215 216 ALA H H 8.1 0.01 1 935 215 216 ALA C C 176.06 0.02 1 936 215 216 ALA CA C 50.44 0.1 1 937 215 216 ALA CB C 23.22 0.1 1 938 215 216 ALA N N 118.56 0.02 1 939 216 217 MET H H 8.87 0.01 1 940 216 217 MET C C 177.96 0.02 1 941 216 217 MET CA C 54.98 0.1 1 942 216 217 MET CB C 36.64 0.1 1 943 216 217 MET N N 117.22 0.02 1 944 217 218 ILE H H 8.81 0.01 1 945 217 218 ILE C C 177.35 0.02 1 946 217 218 ILE CA C 59.62 0.1 1 947 217 218 ILE CB C 39.71 0.1 1 948 217 218 ILE N N 121.22 0.02 1 949 218 219 CYS H H 8.82 0.01 1 950 218 219 CYS C C 177.44 0.02 1 951 218 219 CYS CA C 58.73 0.1 1 952 218 219 CYS CB C 28.89 0.1 1 953 218 219 CYS N N 127.4 0.02 1 954 219 220 GLY H H 6.82 0.01 1 955 219 220 GLY C C 179.35 0.02 1 956 219 220 GLY CA C 45.42 0.1 1 957 219 220 GLY N N 111.22 0.02 1 958 220 221 SER H H 7.41 0.01 1 959 220 221 SER CA C 56.06 0.1 1 960 220 221 SER CB C 62.48 0.1 1 961 220 221 SER N N 116.96 0.02 1 962 223 224 MET H H 7.66 0.01 1 963 223 224 MET C C 171.44 0.02 1 964 223 224 MET CA C 58.72 0.1 1 965 223 224 MET CB C 31.44 0.1 1 966 223 224 MET N N 126.08 0.02 1 967 224 225 LEU H H 8.82 0.01 1 968 224 225 LEU C C 171.28 0.02 1 969 224 225 LEU CA C 58.88 0.1 1 970 224 225 LEU CB C 41.8 0.1 1 971 224 225 LEU N N 122.94 0.02 1 972 225 226 GLU H H 7.64 0.01 1 973 225 226 GLU C C 172.6 0.02 1 974 225 226 GLU CA C 59.44 0.1 1 975 225 226 GLU CB C 29.35 0.1 1 976 225 226 GLU N N 119.72 0.02 1 977 226 227 GLU H H 7.94 0.01 1 978 226 227 GLU C C 172.58 0.02 1 979 226 227 GLU CA C 59.01 0.1 1 980 226 227 GLU CB C 29.91 0.1 1 981 226 227 GLU N N 119.4 0.02 1 982 227 228 THR H H 8.9 0.01 1 983 227 228 THR C C 175.07 0.02 1 984 227 228 THR CA C 67 0.1 1 985 227 228 THR CB C 72.81 0.1 1 986 227 228 THR N N 116.2 0.02 1 987 228 229 SER H H 8.23 0.01 1 988 228 229 SER C C 177.33 0.02 1 989 228 229 SER CA C 62.61 0.1 1 990 228 229 SER N N 118.22 0.02 1 991 229 230 ALA H H 7.09 0.01 1 992 229 230 ALA C C 170.37 0.02 1 993 229 230 ALA CA C 54.97 0.1 1 994 229 230 ALA CB C 17.33 0.1 1 995 229 230 ALA N N 120.98 0.02 1 996 230 231 VAL H H 7.34 0.01 1 997 230 231 VAL C C 173.07 0.02 1 998 230 231 VAL CA C 65.94 0.1 1 999 230 231 VAL CB C 30.69 0.1 1 1000 230 231 VAL N N 119 0.02 1 1001 231 232 LEU H H 7.98 0.01 1 1002 231 232 LEU C C 171.68 0.02 1 1003 231 232 LEU CA C 58.97 0.1 1 1004 231 232 LEU CB C 38.28 0.1 1 1005 231 232 LEU N N 121.45 0.02 1 1006 232 233 ASP H H 8.84 0.01 1 1007 232 233 ASP C C 169.77 0.02 1 1008 232 233 ASP CA C 56.55 0.1 1 1009 232 233 ASP CB C 39.64 0.1 1 1010 232 233 ASP N N 120.71 0.02 1 1011 233 234 SER H H 7.7 0.01 1 1012 233 234 SER C C 176.08 0.02 1 1013 233 234 SER CA C 61.3 0.1 1 1014 233 234 SER CB C 62.47 0.1 1 1015 233 234 SER N N 119.01 0.02 1 1016 234 235 PHE H H 7.43 0.01 1 1017 234 235 PHE C C 175.75 0.02 1 1018 234 235 PHE CA C 55.99 0.1 1 1019 234 235 PHE CB C 38.49 0.1 1 1020 234 235 PHE N N 121.1 0.02 1 1021 235 236 GLY H H 8.05 0.01 1 1022 235 236 GLY C C 177.6 0.02 1 1023 235 236 GLY CA C 44.65 0.1 1 1024 235 236 GLY N N 105.96 0.02 1 1025 236 237 LEU H H 7.46 0.01 1 1026 236 237 LEU C C 175.18 0.02 1 1027 236 237 LEU CA C 57.36 0.1 1 1028 236 237 LEU CB C 42.45 0.1 1 1029 236 237 LEU N N 122.26 0.02 1 1030 237 238 LYS H H 10.25 0.01 1 1031 237 238 LYS C C 176.25 0.02 1 1032 237 238 LYS CA C 54.24 0.1 1 1033 237 238 LYS CB C 33.67 0.1 1 1034 237 238 LYS N N 121.13 0.02 1 1035 238 239 ILE H H 8.43 0.01 1 1036 238 239 ILE C C 175.48 0.02 1 1037 238 239 ILE CA C 60.9 0.1 1 1038 238 239 ILE CB C 38.48 0.1 1 1039 238 239 ILE N N 127.47 0.02 1 1040 239 240 SER H H 7.59 0.01 1 1041 239 240 SER C C 177.09 0.02 1 1042 239 240 SER CA C 56.04 0.1 1 1043 239 240 SER CB C 64.26 0.1 1 1044 239 240 SER N N 119.29 0.02 1 1045 240 241 PRO C C 175.03 0.02 1 1046 240 241 PRO CA C 64.25 0.1 1 1047 240 241 PRO CB C 32.3 0.1 1 1048 241 242 ARG H H 7.31 0.01 1 1049 241 242 ARG C C 178.21 0.02 1 1050 241 242 ARG CA C 54.7 0.1 1 1051 241 242 ARG CB C 30.68 0.1 1 1052 241 242 ARG N N 112.37 0.02 1 1053 242 243 MET H H 8.21 0.01 1 1054 242 243 MET C C 173.87 0.02 1 1055 242 243 MET CA C 57.49 0.1 1 1056 242 243 MET CB C 32.68 0.1 1 1057 242 243 MET N N 119.64 0.02 1 1058 243 244 GLY H H 10.12 0.01 1 1059 243 244 GLY C C 177.77 0.02 1 1060 243 244 GLY CA C 45.18 0.1 1 1061 243 244 GLY N N 116.79 0.02 1 1062 244 245 GLU H H 7.65 0.01 1 1063 244 245 GLU C C 178.73 0.02 1 1064 244 245 GLU CA C 52.85 0.1 1 1065 244 245 GLU CB C 31.52 0.1 1 1066 244 245 GLU N N 119.19 0.02 1 1067 245 246 PRO C C 174.38 0.02 1 1068 245 246 PRO CA C 62.47 0.1 1 1069 245 246 PRO CB C 32 0.1 1 1070 246 247 GLY H H 8.23 0.01 1 1071 246 247 GLY C C 180.1 0.02 1 1072 246 247 GLY CA C 44.36 0.1 1 1073 246 247 GLY N N 107.27 0.02 1 1074 247 248 ASP H H 8.81 0.01 1 1075 247 248 ASP C C 175.9 0.02 1 1076 247 248 ASP CA C 55.7 0.1 1 1077 247 248 ASP CB C 41.42 0.1 1 1078 247 248 ASP N N 119.73 0.02 1 1079 248 249 TYR H H 7.19 0.01 1 1080 248 249 TYR C C 180.05 0.02 1 1081 248 249 TYR CA C 55.64 0.1 1 1082 248 249 TYR CB C 41.24 0.1 1 1083 248 249 TYR N N 108.71 0.02 1 1084 249 250 LEU H H 7.97 0.01 1 1085 249 250 LEU C C 174.96 0.02 1 1086 249 250 LEU CA C 52.84 0.1 1 1087 249 250 LEU CB C 47.77 0.1 1 1088 249 250 LEU N N 118.74 0.02 1 1089 250 251 ILE H H 8.32 0.01 1 1090 250 251 ILE C C 176.38 0.02 1 1091 250 251 ILE CA C 58.71 0.1 1 1092 250 251 ILE CB C 41.74 0.1 1 1093 250 251 ILE N N 111.18 0.02 1 1094 251 252 GLU H H 8.51 0.01 1 1095 251 252 GLU C C 178.13 0.02 1 1096 251 252 GLU CA C 57.17 0.1 1 1097 251 252 GLU CB C 33.93 0.1 1 1098 251 252 GLU N N 122.94 0.02 1 1099 252 253 ARG H H 8.24 0.01 1 1100 252 253 ARG C C 177.22 0.02 1 1101 252 253 ARG CA C 56.27 0.1 1 1102 252 253 ARG CB C 29.12 0.1 1 1103 252 253 ARG N N 124.62 0.02 1 1104 253 254 ALA H H 7.64 0.01 1 1105 253 254 ALA C C 176.63 0.02 1 1106 253 254 ALA CA C 51.17 0.1 1 1107 253 254 ALA CB C 17.68 0.1 1 1108 253 254 ALA N N 121.93 0.02 1 1109 254 255 PHE H H 6.48 0.01 1 1110 254 255 PHE C C 179.85 0.02 1 1111 254 255 PHE CA C 55.19 0.1 1 1112 254 255 PHE CB C 37.04 0.1 1 1113 254 255 PHE N N 102.75 0.02 1 1114 255 256 VAL H H 8.6 0.01 1 1115 255 256 VAL C C 175.36 0.02 1 1116 255 256 VAL CA C 60.87 0.1 1 1117 255 256 VAL CB C 33.77 0.1 1 1118 255 256 VAL N N 114.91 0.02 1 1119 256 257 GLU H H 8.34 0.01 1 1120 256 257 GLU C C 176.24 0.02 1 1121 256 257 GLU CA C 56.13 0.1 1 1122 256 257 GLU CB C 30.28 0.1 1 1123 256 257 GLU N N 126.15 0.02 1 1124 257 258 LYS H H 8.31 0.01 1 1125 257 258 LYS C C 170.28 0.02 1 1126 257 258 LYS CA C 57.83 0.1 1 1127 257 258 LYS CB C 33.31 0.1 1 1128 257 258 LYS N N 129.26 0.02 1 stop_ save_