data_19744 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19744 _Entry.Title ; Ligand-dependent dynamics of the active-site lid in bacterial dimethylarginine dimethylaminohydrolase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-01-20 _Entry.Accession_date 2014-01-20 _Entry.Last_release_date 2014-04-11 _Entry.Original_release_date 2014-04-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Dimethylarginine Dimethylaminohydrolase, Asymmetric Dimethyarginine, Nitric Oxide, Nitric Oxide Synthases' _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Paul Driscoll . PCD . 19744 2 Masooma Rasheed . MR . 19744 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19744 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 486 19744 '15N chemical shifts' 235 19744 '1H chemical shifts' 235 19744 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-04-11 2014-01-20 original author . 19744 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19742 'Dimethylarginine Dimethylaminohydrolase' 19744 BMRB 19743 'Pseudomonas aeruginosa Dimethylarginine Dimethylaminohydrolase' 19744 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19744 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24484052 _Citation.Full_citation . _Citation.Title 'Ligand-dependent dynamics of the active-site lid in bacterial dimethylarginine dimethylaminohydrolase.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 53 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1092 _Citation.Page_last 1104 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Masooma Rasheed . . . 19744 1 2 Christine Richter . . . 19744 1 3 Liisa Chisty . T. . 19744 1 4 John Kirkpatrick . . . 19744 1 5 Martin Blackledge . . . 19744 1 6 Martin Webb . R. . 19744 1 7 Paul Driscoll . C. . 19744 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19744 _Assembly.ID 1 _Assembly.Name 'Pseudomonas aeruginosa Dimethylarginine Dimethylaminohydrolase' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 3.5.3.18 _Assembly.Details ; Citrulline residues are generated in proteins as a result of a posttranslational modification reaction conducted by a family of enzymes called peptidylarginine deiminases (PADs), which convert arginine into citrulline. Proteins that normally contain citrulline residues include myelin basic protein (MBP), filaggrin, and several histone proteins. Patients with rheumatoid arthritis often have detectable antibodies against proteins containing citrulline. Therefore, application of antibodies reactive with citrulline, containing proteins is now becoming an important tool to diagnose the rheumatoid arthritis.Whereas, the circulating citrulline concentration in humans,is used as distinctive bio-marker for examining the intestinal functionality. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Dimethylarginine Dimethylaminohydrolase' 1 $PaDDAH A . yes native no no . . . 19744 1 2 L-citrulline 2 $entity_CIR A . no native no no . . . 19744 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PaDDAH _Entity.Sf_category entity _Entity.Sf_framecode PaDDAH _Entity.Entry_ID 19744 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PaDDAH _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MFKHIIARTPARSLVDGLTS SHLGKPDYAKALEQHNAYIE ALQTCDVDITLLPPDERFPD SVFVEDPVLCTSRCAIITRP GAESRRGETEIIEETVQHFY PGKVERIEAPGTVEAGDIMM VGDHFYIGESARTNAEGARQ MIAILEKHGLSGSVVRLEKV LHLKTGLAYLEHNNLLAAGE FVSKPEFQDFNIIEIPEEES YAANCIWVNERVIMPAGYPR TREKIARLGYRVIEVDTSEY RKIDGGVSCMSLRF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 254 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 19615 . PaDDAH_TM . . . . . 100.00 254 99.61 99.61 0.00e+00 . . . . 19744 1 2 no BMRB 19616 . Dimethylarginine_Dimethylaminohydrolase . . . . . 100.00 254 99.61 99.61 0.00e+00 . . . . 19744 1 3 no BMRB 19742 . Psuedomonas_aeruginosa_Dimethylarginine_Dimethylaminohydrolase_DDAH . . . . . 100.00 254 100.00 100.00 0.00e+00 . . . . 19744 1 4 no BMRB 19743 . Psuedomonas_aeruginosa_Dimethylarginine_Dimethylaminohydrolase . . . . . 100.00 254 100.00 100.00 0.00e+00 . . . . 19744 1 5 no PDB 1H70 . "Ddah From Pseudomonas Aeruginosa. C249s Mutant Complexed With Citrulline" . . . . . 100.00 255 98.82 98.82 0.00e+00 . . . . 19744 1 6 no PDB 3BPB . "Crystal Structure Of The Dimethylarginine Dimethylaminohydrolase H162g Adduct With S-Methyl-L- Thiocitrulline" . . . . . 100.00 254 98.82 98.82 0.00e+00 . . . . 19744 1 7 no PDB 3RHY . "Crystal Structure Of The Dimethylarginine Dimethylaminohydrolase Adduct With 4-Chloro-2-Hydroxymethylpyridine" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 8 no DBJ BAK88928 . "hypothetical protein NCGM2_2069 [Pseudomonas aeruginosa NCGM2.S1]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 9 no DBJ BAP20511 . "hypothetical protein NCGM1900_1389 [Pseudomonas aeruginosa]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 10 no DBJ BAP52091 . "hypothetical protein NCGM1984_4129 [Pseudomonas aeruginosa]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 11 no DBJ BAQ41197 . "hypothetical protein PA257_4611 [Pseudomonas aeruginosa]" . . . . . 100.00 254 98.82 98.82 0.00e+00 . . . . 19744 1 12 no DBJ BAR69052 . "N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa]" . . . . . 100.00 254 98.82 98.82 0.00e+00 . . . . 19744 1 13 no EMBL CAW28868 . "putative dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa LESB58]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 14 no EMBL CCQ86504 . "NG,NG-dimethylarginine dimethylaminohydrolase 1 [Pseudomonas aeruginosa 18A]" . . . . . 100.00 254 98.82 98.82 0.00e+00 . . . . 19744 1 15 no EMBL CDH72250 . "N(G), N(G)-dimethylargininedimethylaminohydrolase [Pseudomonas aeruginosa MH38]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 16 no EMBL CDH78521 . "N(G), N(G)-dimethylargininedimethylaminohydrolase [Pseudomonas aeruginosa MH27]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 17 no EMBL CDI89341 . "putative dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa PA38182]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 18 no GB AAG04584 . "hypothetical protein PA1195 [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 19 no GB ABJ10379 . "putative dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 20 no GB AEO76319 . "putative dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa M18]" . . . . . 100.00 254 98.82 98.82 0.00e+00 . . . . 19744 1 21 no GB AFM66206 . "N-Dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa DK2]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 22 no GB AGI82760 . "N-Dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa B136-33]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 23 no REF NP_249886 . "hypothetical protein PA1195 [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 24 no REF WP_003082466 . "N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa]" . . . . . 100.00 254 98.82 99.21 0.00e+00 . . . . 19744 1 25 no REF WP_003086612 . "MULTISPECIES: N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas]" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 26 no REF WP_003123128 . "N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas aeruginosa]" . . . . . 100.00 254 98.82 99.21 0.00e+00 . . . . 19744 1 27 no REF WP_003133711 . "MULTISPECIES: N(G),N(G)-dimethylarginine dimethylaminohydrolase [Pseudomonas]" . . . . . 100.00 254 98.82 99.21 0.00e+00 . . . . 19744 1 28 no SP Q9I4E3 . "RecName: Full=N(G),N(G)-dimethylarginine dimethylaminohydrolase; Short=DDAH; Short=Dimethylarginine dimethylaminohydrolase; Alt" . . . . . 100.00 254 99.21 99.21 0.00e+00 . . . . 19744 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; In mammals, the enzyme dimethylarginine dimethylaminohydrolase (DDAH) is implicated in the regulation of the cellular levels of asymmetric methylarginines, small molecule metabolites that themselves represent a family of endogenous inhibitors of nitric oxide synthase (NOS). The involvement of DDAH function in the regulation of NOS makes this enzyme a potentially attractive therapeutic target. ; 19744 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 19744 1 2 2 PHE . 19744 1 3 3 LYS . 19744 1 4 4 HIS . 19744 1 5 5 ILE . 19744 1 6 6 ILE . 19744 1 7 7 ALA . 19744 1 8 8 ARG . 19744 1 9 9 THR . 19744 1 10 10 PRO . 19744 1 11 11 ALA . 19744 1 12 12 ARG . 19744 1 13 13 SER . 19744 1 14 14 LEU . 19744 1 15 15 VAL . 19744 1 16 16 ASP . 19744 1 17 17 GLY . 19744 1 18 18 LEU . 19744 1 19 19 THR . 19744 1 20 20 SER . 19744 1 21 21 SER . 19744 1 22 22 HIS . 19744 1 23 23 LEU . 19744 1 24 24 GLY . 19744 1 25 25 LYS . 19744 1 26 26 PRO . 19744 1 27 27 ASP . 19744 1 28 28 TYR . 19744 1 29 29 ALA . 19744 1 30 30 LYS . 19744 1 31 31 ALA . 19744 1 32 32 LEU . 19744 1 33 33 GLU . 19744 1 34 34 GLN . 19744 1 35 35 HIS . 19744 1 36 36 ASN . 19744 1 37 37 ALA . 19744 1 38 38 TYR . 19744 1 39 39 ILE . 19744 1 40 40 GLU . 19744 1 41 41 ALA . 19744 1 42 42 LEU . 19744 1 43 43 GLN . 19744 1 44 44 THR . 19744 1 45 45 CYS . 19744 1 46 46 ASP . 19744 1 47 47 VAL . 19744 1 48 48 ASP . 19744 1 49 49 ILE . 19744 1 50 50 THR . 19744 1 51 51 LEU . 19744 1 52 52 LEU . 19744 1 53 53 PRO . 19744 1 54 54 PRO . 19744 1 55 55 ASP . 19744 1 56 56 GLU . 19744 1 57 57 ARG . 19744 1 58 58 PHE . 19744 1 59 59 PRO . 19744 1 60 60 ASP . 19744 1 61 61 SER . 19744 1 62 62 VAL . 19744 1 63 63 PHE . 19744 1 64 64 VAL . 19744 1 65 65 GLU . 19744 1 66 66 ASP . 19744 1 67 67 PRO . 19744 1 68 68 VAL . 19744 1 69 69 LEU . 19744 1 70 70 CYS . 19744 1 71 71 THR . 19744 1 72 72 SER . 19744 1 73 73 ARG . 19744 1 74 74 CYS . 19744 1 75 75 ALA . 19744 1 76 76 ILE . 19744 1 77 77 ILE . 19744 1 78 78 THR . 19744 1 79 79 ARG . 19744 1 80 80 PRO . 19744 1 81 81 GLY . 19744 1 82 82 ALA . 19744 1 83 83 GLU . 19744 1 84 84 SER . 19744 1 85 85 ARG . 19744 1 86 86 ARG . 19744 1 87 87 GLY . 19744 1 88 88 GLU . 19744 1 89 89 THR . 19744 1 90 90 GLU . 19744 1 91 91 ILE . 19744 1 92 92 ILE . 19744 1 93 93 GLU . 19744 1 94 94 GLU . 19744 1 95 95 THR . 19744 1 96 96 VAL . 19744 1 97 97 GLN . 19744 1 98 98 HIS . 19744 1 99 99 PHE . 19744 1 100 100 TYR . 19744 1 101 101 PRO . 19744 1 102 102 GLY . 19744 1 103 103 LYS . 19744 1 104 104 VAL . 19744 1 105 105 GLU . 19744 1 106 106 ARG . 19744 1 107 107 ILE . 19744 1 108 108 GLU . 19744 1 109 109 ALA . 19744 1 110 110 PRO . 19744 1 111 111 GLY . 19744 1 112 112 THR . 19744 1 113 113 VAL . 19744 1 114 114 GLU . 19744 1 115 115 ALA . 19744 1 116 116 GLY . 19744 1 117 117 ASP . 19744 1 118 118 ILE . 19744 1 119 119 MET . 19744 1 120 120 MET . 19744 1 121 121 VAL . 19744 1 122 122 GLY . 19744 1 123 123 ASP . 19744 1 124 124 HIS . 19744 1 125 125 PHE . 19744 1 126 126 TYR . 19744 1 127 127 ILE . 19744 1 128 128 GLY . 19744 1 129 129 GLU . 19744 1 130 130 SER . 19744 1 131 131 ALA . 19744 1 132 132 ARG . 19744 1 133 133 THR . 19744 1 134 134 ASN . 19744 1 135 135 ALA . 19744 1 136 136 GLU . 19744 1 137 137 GLY . 19744 1 138 138 ALA . 19744 1 139 139 ARG . 19744 1 140 140 GLN . 19744 1 141 141 MET . 19744 1 142 142 ILE . 19744 1 143 143 ALA . 19744 1 144 144 ILE . 19744 1 145 145 LEU . 19744 1 146 146 GLU . 19744 1 147 147 LYS . 19744 1 148 148 HIS . 19744 1 149 149 GLY . 19744 1 150 150 LEU . 19744 1 151 151 SER . 19744 1 152 152 GLY . 19744 1 153 153 SER . 19744 1 154 154 VAL . 19744 1 155 155 VAL . 19744 1 156 156 ARG . 19744 1 157 157 LEU . 19744 1 158 158 GLU . 19744 1 159 159 LYS . 19744 1 160 160 VAL . 19744 1 161 161 LEU . 19744 1 162 162 HIS . 19744 1 163 163 LEU . 19744 1 164 164 LYS . 19744 1 165 165 THR . 19744 1 166 166 GLY . 19744 1 167 167 LEU . 19744 1 168 168 ALA . 19744 1 169 169 TYR . 19744 1 170 170 LEU . 19744 1 171 171 GLU . 19744 1 172 172 HIS . 19744 1 173 173 ASN . 19744 1 174 174 ASN . 19744 1 175 175 LEU . 19744 1 176 176 LEU . 19744 1 177 177 ALA . 19744 1 178 178 ALA . 19744 1 179 179 GLY . 19744 1 180 180 GLU . 19744 1 181 181 PHE . 19744 1 182 182 VAL . 19744 1 183 183 SER . 19744 1 184 184 LYS . 19744 1 185 185 PRO . 19744 1 186 186 GLU . 19744 1 187 187 PHE . 19744 1 188 188 GLN . 19744 1 189 189 ASP . 19744 1 190 190 PHE . 19744 1 191 191 ASN . 19744 1 192 192 ILE . 19744 1 193 193 ILE . 19744 1 194 194 GLU . 19744 1 195 195 ILE . 19744 1 196 196 PRO . 19744 1 197 197 GLU . 19744 1 198 198 GLU . 19744 1 199 199 GLU . 19744 1 200 200 SER . 19744 1 201 201 TYR . 19744 1 202 202 ALA . 19744 1 203 203 ALA . 19744 1 204 204 ASN . 19744 1 205 205 CYS . 19744 1 206 206 ILE . 19744 1 207 207 TRP . 19744 1 208 208 VAL . 19744 1 209 209 ASN . 19744 1 210 210 GLU . 19744 1 211 211 ARG . 19744 1 212 212 VAL . 19744 1 213 213 ILE . 19744 1 214 214 MET . 19744 1 215 215 PRO . 19744 1 216 216 ALA . 19744 1 217 217 GLY . 19744 1 218 218 TYR . 19744 1 219 219 PRO . 19744 1 220 220 ARG . 19744 1 221 221 THR . 19744 1 222 222 ARG . 19744 1 223 223 GLU . 19744 1 224 224 LYS . 19744 1 225 225 ILE . 19744 1 226 226 ALA . 19744 1 227 227 ARG . 19744 1 228 228 LEU . 19744 1 229 229 GLY . 19744 1 230 230 TYR . 19744 1 231 231 ARG . 19744 1 232 232 VAL . 19744 1 233 233 ILE . 19744 1 234 234 GLU . 19744 1 235 235 VAL . 19744 1 236 236 ASP . 19744 1 237 237 THR . 19744 1 238 238 SER . 19744 1 239 239 GLU . 19744 1 240 240 TYR . 19744 1 241 241 ARG . 19744 1 242 242 LYS . 19744 1 243 243 ILE . 19744 1 244 244 ASP . 19744 1 245 245 GLY . 19744 1 246 246 GLY . 19744 1 247 247 VAL . 19744 1 248 248 SER . 19744 1 249 249 CYS . 19744 1 250 250 MET . 19744 1 251 251 SER . 19744 1 252 252 LEU . 19744 1 253 253 ARG . 19744 1 254 254 PHE . 19744 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . MET 1 1 19744 1 . PHE 2 2 19744 1 . LYS 3 3 19744 1 . HIS 4 4 19744 1 . ILE 5 5 19744 1 . ILE 6 6 19744 1 . ALA 7 7 19744 1 . ARG 8 8 19744 1 . THR 9 9 19744 1 . PRO 10 10 19744 1 . ALA 11 11 19744 1 . ARG 12 12 19744 1 . SER 13 13 19744 1 . LEU 14 14 19744 1 . VAL 15 15 19744 1 . ASP 16 16 19744 1 . GLY 17 17 19744 1 . LEU 18 18 19744 1 . THR 19 19 19744 1 . SER 20 20 19744 1 . SER 21 21 19744 1 . HIS 22 22 19744 1 . LEU 23 23 19744 1 . GLY 24 24 19744 1 . LYS 25 25 19744 1 . PRO 26 26 19744 1 . ASP 27 27 19744 1 . TYR 28 28 19744 1 . ALA 29 29 19744 1 . LYS 30 30 19744 1 . ALA 31 31 19744 1 . LEU 32 32 19744 1 . GLU 33 33 19744 1 . GLN 34 34 19744 1 . HIS 35 35 19744 1 . ASN 36 36 19744 1 . ALA 37 37 19744 1 . TYR 38 38 19744 1 . ILE 39 39 19744 1 . GLU 40 40 19744 1 . ALA 41 41 19744 1 . LEU 42 42 19744 1 . GLN 43 43 19744 1 . THR 44 44 19744 1 . CYS 45 45 19744 1 . ASP 46 46 19744 1 . VAL 47 47 19744 1 . ASP 48 48 19744 1 . ILE 49 49 19744 1 . THR 50 50 19744 1 . LEU 51 51 19744 1 . LEU 52 52 19744 1 . PRO 53 53 19744 1 . PRO 54 54 19744 1 . ASP 55 55 19744 1 . GLU 56 56 19744 1 . ARG 57 57 19744 1 . PHE 58 58 19744 1 . PRO 59 59 19744 1 . ASP 60 60 19744 1 . SER 61 61 19744 1 . VAL 62 62 19744 1 . PHE 63 63 19744 1 . VAL 64 64 19744 1 . GLU 65 65 19744 1 . ASP 66 66 19744 1 . PRO 67 67 19744 1 . VAL 68 68 19744 1 . LEU 69 69 19744 1 . CYS 70 70 19744 1 . THR 71 71 19744 1 . SER 72 72 19744 1 . ARG 73 73 19744 1 . CYS 74 74 19744 1 . ALA 75 75 19744 1 . ILE 76 76 19744 1 . ILE 77 77 19744 1 . THR 78 78 19744 1 . ARG 79 79 19744 1 . PRO 80 80 19744 1 . GLY 81 81 19744 1 . ALA 82 82 19744 1 . GLU 83 83 19744 1 . SER 84 84 19744 1 . ARG 85 85 19744 1 . ARG 86 86 19744 1 . GLY 87 87 19744 1 . GLU 88 88 19744 1 . THR 89 89 19744 1 . GLU 90 90 19744 1 . ILE 91 91 19744 1 . ILE 92 92 19744 1 . GLU 93 93 19744 1 . GLU 94 94 19744 1 . THR 95 95 19744 1 . VAL 96 96 19744 1 . GLN 97 97 19744 1 . HIS 98 98 19744 1 . PHE 99 99 19744 1 . TYR 100 100 19744 1 . PRO 101 101 19744 1 . GLY 102 102 19744 1 . LYS 103 103 19744 1 . VAL 104 104 19744 1 . GLU 105 105 19744 1 . ARG 106 106 19744 1 . ILE 107 107 19744 1 . GLU 108 108 19744 1 . ALA 109 109 19744 1 . PRO 110 110 19744 1 . GLY 111 111 19744 1 . THR 112 112 19744 1 . VAL 113 113 19744 1 . GLU 114 114 19744 1 . ALA 115 115 19744 1 . GLY 116 116 19744 1 . ASP 117 117 19744 1 . ILE 118 118 19744 1 . MET 119 119 19744 1 . MET 120 120 19744 1 . VAL 121 121 19744 1 . GLY 122 122 19744 1 . ASP 123 123 19744 1 . HIS 124 124 19744 1 . PHE 125 125 19744 1 . TYR 126 126 19744 1 . ILE 127 127 19744 1 . GLY 128 128 19744 1 . GLU 129 129 19744 1 . SER 130 130 19744 1 . ALA 131 131 19744 1 . ARG 132 132 19744 1 . THR 133 133 19744 1 . ASN 134 134 19744 1 . ALA 135 135 19744 1 . GLU 136 136 19744 1 . GLY 137 137 19744 1 . ALA 138 138 19744 1 . ARG 139 139 19744 1 . GLN 140 140 19744 1 . MET 141 141 19744 1 . ILE 142 142 19744 1 . ALA 143 143 19744 1 . ILE 144 144 19744 1 . LEU 145 145 19744 1 . GLU 146 146 19744 1 . LYS 147 147 19744 1 . HIS 148 148 19744 1 . GLY 149 149 19744 1 . LEU 150 150 19744 1 . SER 151 151 19744 1 . GLY 152 152 19744 1 . SER 153 153 19744 1 . VAL 154 154 19744 1 . VAL 155 155 19744 1 . ARG 156 156 19744 1 . LEU 157 157 19744 1 . GLU 158 158 19744 1 . LYS 159 159 19744 1 . VAL 160 160 19744 1 . LEU 161 161 19744 1 . HIS 162 162 19744 1 . LEU 163 163 19744 1 . LYS 164 164 19744 1 . THR 165 165 19744 1 . GLY 166 166 19744 1 . LEU 167 167 19744 1 . ALA 168 168 19744 1 . TYR 169 169 19744 1 . LEU 170 170 19744 1 . GLU 171 171 19744 1 . HIS 172 172 19744 1 . ASN 173 173 19744 1 . ASN 174 174 19744 1 . LEU 175 175 19744 1 . LEU 176 176 19744 1 . ALA 177 177 19744 1 . ALA 178 178 19744 1 . GLY 179 179 19744 1 . GLU 180 180 19744 1 . PHE 181 181 19744 1 . VAL 182 182 19744 1 . SER 183 183 19744 1 . LYS 184 184 19744 1 . PRO 185 185 19744 1 . GLU 186 186 19744 1 . PHE 187 187 19744 1 . GLN 188 188 19744 1 . ASP 189 189 19744 1 . PHE 190 190 19744 1 . ASN 191 191 19744 1 . ILE 192 192 19744 1 . ILE 193 193 19744 1 . GLU 194 194 19744 1 . ILE 195 195 19744 1 . PRO 196 196 19744 1 . GLU 197 197 19744 1 . GLU 198 198 19744 1 . GLU 199 199 19744 1 . SER 200 200 19744 1 . TYR 201 201 19744 1 . ALA 202 202 19744 1 . ALA 203 203 19744 1 . ASN 204 204 19744 1 . CYS 205 205 19744 1 . ILE 206 206 19744 1 . TRP 207 207 19744 1 . VAL 208 208 19744 1 . ASN 209 209 19744 1 . GLU 210 210 19744 1 . ARG 211 211 19744 1 . VAL 212 212 19744 1 . ILE 213 213 19744 1 . MET 214 214 19744 1 . PRO 215 215 19744 1 . ALA 216 216 19744 1 . GLY 217 217 19744 1 . TYR 218 218 19744 1 . PRO 219 219 19744 1 . ARG 220 220 19744 1 . THR 221 221 19744 1 . ARG 222 222 19744 1 . GLU 223 223 19744 1 . LYS 224 224 19744 1 . ILE 225 225 19744 1 . ALA 226 226 19744 1 . ARG 227 227 19744 1 . LEU 228 228 19744 1 . GLY 229 229 19744 1 . TYR 230 230 19744 1 . ARG 231 231 19744 1 . VAL 232 232 19744 1 . ILE 233 233 19744 1 . GLU 234 234 19744 1 . VAL 235 235 19744 1 . ASP 236 236 19744 1 . THR 237 237 19744 1 . SER 238 238 19744 1 . GLU 239 239 19744 1 . TYR 240 240 19744 1 . ARG 241 241 19744 1 . LYS 242 242 19744 1 . ILE 243 243 19744 1 . ASP 244 244 19744 1 . GLY 245 245 19744 1 . GLY 246 246 19744 1 . VAL 247 247 19744 1 . SER 248 248 19744 1 . CYS 249 249 19744 1 . MET 250 250 19744 1 . SER 251 251 19744 1 . LEU 252 252 19744 1 . ARG 253 253 19744 1 . PHE 254 254 19744 1 stop_ save_ save_entity_CIR _Entity.Sf_category entity _Entity.Sf_framecode entity_CIR _Entity.Entry_ID 19744 _Entity.ID 2 _Entity.BMRB_code CIR _Entity.Name CITRULLINE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID CIR _Entity.Nonpolymer_comp_label $chem_comp_CIR _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 175.186 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CITRULLINE BMRB 19744 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID CITRULLINE BMRB 19744 2 CIR 'Three letter code' 19744 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 CIR $chem_comp_CIR 19744 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19744 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PaDDAH . 208964 organism . 'Pseudomonas aeruginosa' g-proteobacteria . . Bacteria . Pseudomonas aeruginosa PAO1 . . . . . . . . . . . . . . . PA1195 . . . . 19744 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 19744 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PaDDAH . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3' . . . . . . . . . . . . . . . pPROEX-HTa . . . . . . 19744 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CIR _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CIR _Chem_comp.Entry_ID 19744 _Chem_comp.ID CIR _Chem_comp.Provenance PDB _Chem_comp.Name CITRULLINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code CIR _Chem_comp.PDB_code CIR _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code R _Chem_comp.Three_letter_code CIR _Chem_comp.Number_atoms_all 25 _Chem_comp.Number_atoms_nh 12 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ARG _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C6 H13 N3 O3' _Chem_comp.Formula_weight 175.186 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1KOD _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C(CC(C(=O)O)N)CNC(=O)N SMILES 'OpenEye OEToolkits' 1.7.0 19744 CIR C(C[C@@H](C(=O)O)N)CNC(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 19744 CIR InChI=1S/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1 InChI InChI 1.03 19744 CIR N[C@@H](CCCNC(N)=O)C(O)=O SMILES_CANONICAL CACTVS 3.370 19744 CIR N[CH](CCCNC(N)=O)C(O)=O SMILES CACTVS 3.370 19744 CIR O=C(O)C(N)CCCNC(=O)N SMILES ACDLabs 12.01 19744 CIR RHGKLRLOHDJJDR-BYPYZUCNSA-N InChIKey InChI 1.03 19744 CIR stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-(aminocarbonylamino)-2-azanyl-pentanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 19744 CIR N~5~-carbamoyl-L-ornithine 'SYSTEMATIC NAME' ACDLabs 12.01 19744 CIR stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 1.787 . 4.103 . 36.211 . 3.505 0.297 -0.037 1 . 19744 CIR O1 O1 O1 O1 . O . . N 0 . . . 1 no no . . . . 1.108 . 3.115 . 36.448 . 4.165 -0.036 0.919 2 . 19744 CIR O2 O2 O2 O2 . O . . N 0 . . . 1 no yes . . . . 2.914 . 4.278 . 36.657 . 3.886 1.346 -0.783 3 . 19744 CIR C2 C2 C2 C2 . C . . S 0 . . . 1 no no . . . . 1.187 . 5.188 . 35.295 . 2.258 -0.469 -0.396 4 . 19744 CIR N2 N2 N2 N2 . N . . N 0 . . . 1 no no . . . . 1.457 . 6.536 . 35.882 . 2.308 -1.801 0.221 5 . 19744 CIR C3 C3 C3 C3 . C . . N 0 . . . 1 no no . . . . 1.802 . 5.110 . 33.878 . 1.030 0.286 0.119 6 . 19744 CIR C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 2.366 . 3.720 . 33.614 . -0.240 -0.426 -0.352 7 . 19744 CIR C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 1.224 . 2.732 . 33.387 . -1.467 0.329 0.162 8 . 19744 CIR N6 N6 N6 N6 . N . . N 0 . . . 1 no no . . . . 1.736 . 1.341 . 33.591 . -2.684 -0.352 -0.289 9 . 19744 CIR C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 0.948 . 0.312 . 33.429 . -3.894 0.137 0.047 10 . 19744 CIR O7 O7 O7 O7 . O . . N 0 . . . 1 no no . . . . 0.826 . -0.531 . 34.315 . -3.976 1.143 0.724 11 . 19744 CIR N8 N8 N8 N8 . N . . N 0 . . . 1 no no . . . . 0.295 . 0.166 . 32.313 . -5.012 -0.490 -0.368 12 . 19744 CIR HO2 HO2 HO2 HO2 . H . . N 0 . . . 1 no no . . . . 3.159 . 3.538 . 37.200 . 4.695 1.804 -0.516 13 . 19744 CIR H2 H2 H2 H2 . H . . N 0 . . . 1 no no . . . . 0.102 . 5.023 . 35.216 . 2.194 -0.572 -1.479 14 . 19744 CIR HN21 HN21 HN21 HN21 . H . . N 0 . . . 0 no yes . . . . 1.069 . 7.242 . 35.290 . 2.367 -1.733 1.226 15 . 19744 CIR HN22 HN22 HN22 HN22 . H . . N 0 . . . 0 no no . . . . 1.039 . 6.595 . 36.788 . 1.513 -2.358 -0.057 16 . 19744 CIR H31 H31 H31 H31 . H . . N 0 . . . 1 no no . . . . 1.021 . 5.329 . 33.134 . 1.050 0.311 1.208 17 . 19744 CIR H32 H32 H32 H32 . H . . N 0 . . . 1 no no . . . . 2.613 . 5.849 . 33.797 . 1.041 1.304 -0.269 18 . 19744 CIR H41 H41 H41 H41 . H . . N 0 . . . 1 no no . . . . 3.005 . 3.750 . 32.719 . -0.259 -0.452 -1.442 19 . 19744 CIR H42 H42 H42 H42 . H . . N 0 . . . 1 no no . . . . 2.960 . 3.397 . 34.481 . -0.251 -1.444 0.035 20 . 19744 CIR H51 H51 H51 H51 . H . . N 0 . . . 1 no no . . . . 0.412 . 2.935 . 34.101 . -1.448 0.354 1.251 21 . 19744 CIR H52 H52 H52 H52 . H . . N 0 . . . 1 no no . . . . 0.842 . 2.838 . 32.361 . -1.457 1.347 -0.226 22 . 19744 CIR HN6 HN6 HN6 HN6 . H . . N 0 . . . 1 no no . . . . 2.690 . 1.198 . 33.854 . -2.618 -1.156 -0.829 23 . 19744 CIR HN81 HN81 HN81 HN81 . H . . N 0 . . . 0 no no . . . . -0.300 . -0.627 . 32.182 . -4.947 -1.293 -0.908 24 . 19744 CIR HN82 HN82 HN82 HN82 . H . . N 0 . . . 0 no yes . . . . 0.388 . 0.847 . 31.586 . -5.884 -0.138 -0.126 25 . 19744 CIR stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C1 O1 no N 1 . 19744 CIR 2 . SING C1 O2 no N 2 . 19744 CIR 3 . SING C1 C2 no N 3 . 19744 CIR 4 . SING O2 HO2 no N 4 . 19744 CIR 5 . SING C2 N2 no N 5 . 19744 CIR 6 . SING C2 C3 no N 6 . 19744 CIR 7 . SING C2 H2 no N 7 . 19744 CIR 8 . SING N2 HN21 no N 8 . 19744 CIR 9 . SING N2 HN22 no N 9 . 19744 CIR 10 . SING C3 C4 no N 10 . 19744 CIR 11 . SING C3 H31 no N 11 . 19744 CIR 12 . SING C3 H32 no N 12 . 19744 CIR 13 . SING C4 C5 no N 13 . 19744 CIR 14 . SING C4 H41 no N 14 . 19744 CIR 15 . SING C4 H42 no N 15 . 19744 CIR 16 . SING C5 N6 no N 16 . 19744 CIR 17 . SING C5 H51 no N 17 . 19744 CIR 18 . SING C5 H52 no N 18 . 19744 CIR 19 . SING N6 C7 no N 19 . 19744 CIR 20 . SING N6 HN6 no N 20 . 19744 CIR 21 . DOUB C7 O7 no N 21 . 19744 CIR 22 . SING C7 N8 no N 22 . 19744 CIR 23 . SING N8 HN81 no N 23 . 19744 CIR 24 . SING N8 HN82 no N 24 . 19744 CIR stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19744 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Psuedomonas aeruginosa Dimethylarginine Dimethylaminohydrolase' 'natural abundance' . . 1 $PaDDAH . . 0.7 . . uM 0.01 . . . 19744 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM 0.01 . . . 19744 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 0.01 . . . 19744 1 4 H2O 'natural abundance' . . . . . . 90 . . % 0.01 . . . 19744 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . % 0.01 . . . 19744 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19744 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 . M 19744 1 pH 7 . pH 19744 1 pressure 1 . atm 19744 1 temperature 298 . K 19744 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CCPNMR_Analysis _Software.Entry_ID 19744 _Software.ID 1 _Software.Name CCPNMR_Analysis _Software.Version 2.1 _Software.Details 'The CCPN NMR assignment and data analysis application' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk 19744 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19744 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19744 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19744 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 19744 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 19744 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19744 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19744 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19744 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19744 1 5 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19744 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19744 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19744 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19744 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19744 1 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19744 _Assigned_chem_shift_list.ID 1 _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 $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19744 1 2 '3D HNCA' . . . 19744 1 3 '3D HN(CO)CA' . . . 19744 1 4 '3D HNCACB' . . . 19744 1 5 '3D CBCA(CO)NH' . . . 19744 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET H H 1 7.610 0.011 . 1 . . . . 1 MET H . 19744 1 2 . 1 1 1 1 MET CA C 13 55.342 0.008 . 1 . . . . 1 MET CA . 19744 1 3 . 1 1 1 1 MET CB C 13 35.909 0.345 . 1 . . . . 1 MET CB . 19744 1 4 . 1 1 1 1 MET N N 15 120.923 0.125 . 1 . . . . 1 MET N . 19744 1 5 . 1 1 2 2 PHE H H 1 9.531 0.009 . 1 . . . . 2 PHE H . 19744 1 6 . 1 1 2 2 PHE CA C 13 55.727 0.062 . 1 . . . . 2 PHE CA . 19744 1 7 . 1 1 2 2 PHE CB C 13 39.847 0.261 . 1 . . . . 2 PHE CB . 19744 1 8 . 1 1 2 2 PHE N N 15 119.690 0.124 . 1 . . . . 2 PHE N . 19744 1 9 . 1 1 3 3 LYS H H 1 9.611 0.010 . 1 . . . . 3 LYS H . 19744 1 10 . 1 1 3 3 LYS CA C 13 56.919 0.256 . 1 . . . . 3 LYS CA . 19744 1 11 . 1 1 3 3 LYS CB C 13 35.371 0.000 . 1 . . . . 3 LYS CB . 19744 1 12 . 1 1 3 3 LYS N N 15 120.236 0.142 . 1 . . . . 3 LYS N . 19744 1 13 . 1 1 4 4 HIS H H 1 8.724 0.018 . 1 . . . . 4 HIS H . 19744 1 14 . 1 1 4 4 HIS CA C 13 54.611 0.257 . 1 . . . . 4 HIS CA . 19744 1 15 . 1 1 4 4 HIS CB C 13 32.524 0.000 . 1 . . . . 4 HIS CB . 19744 1 16 . 1 1 4 4 HIS N N 15 119.133 0.091 . 1 . . . . 4 HIS N . 19744 1 17 . 1 1 5 5 ILE H H 1 8.081 0.016 . 1 . . . . 5 ILE H . 19744 1 18 . 1 1 5 5 ILE CA C 13 56.596 0.337 . 1 . . . . 5 ILE CA . 19744 1 19 . 1 1 5 5 ILE CB C 13 39.597 0.250 . 1 . . . . 5 ILE CB . 19744 1 20 . 1 1 5 5 ILE N N 15 115.940 0.129 . 1 . . . . 5 ILE N . 19744 1 21 . 1 1 6 6 ILE H H 1 8.533 0.011 . 1 . . . . 6 ILE H . 19744 1 22 . 1 1 6 6 ILE CA C 13 60.176 0.236 . 1 . . . . 6 ILE CA . 19744 1 23 . 1 1 6 6 ILE CB C 13 41.794 0.000 . 1 . . . . 6 ILE CB . 19744 1 24 . 1 1 6 6 ILE N N 15 125.031 0.090 . 1 . . . . 6 ILE N . 19744 1 25 . 1 1 7 7 ALA H H 1 8.949 0.008 . 1 . . . . 7 ALA H . 19744 1 26 . 1 1 7 7 ALA CA C 13 50.913 0.268 . 1 . . . . 7 ALA CA . 19744 1 27 . 1 1 7 7 ALA CB C 13 23.555 0.000 . 1 . . . . 7 ALA CB . 19744 1 28 . 1 1 7 7 ALA N N 15 128.849 0.077 . 1 . . . . 7 ALA N . 19744 1 29 . 1 1 8 8 ARG H H 1 9.862 0.012 . 1 . . . . 8 ARG H . 19744 1 30 . 1 1 8 8 ARG CA C 13 55.750 0.321 . 1 . . . . 8 ARG CA . 19744 1 31 . 1 1 8 8 ARG CB C 13 33.602 0.000 . 1 . . . . 8 ARG CB . 19744 1 32 . 1 1 8 8 ARG N N 15 121.756 0.138 . 1 . . . . 8 ARG N . 19744 1 33 . 1 1 9 9 THR H H 1 7.934 0.010 . 1 . . . . 9 THR H . 19744 1 34 . 1 1 9 9 THR CA C 13 61.832 0.000 . 1 . . . . 9 THR CA . 19744 1 35 . 1 1 9 9 THR CB C 13 71.496 0.000 . 1 . . . . 9 THR CB . 19744 1 36 . 1 1 9 9 THR N N 15 124.037 0.090 . 1 . . . . 9 THR N . 19744 1 37 . 1 1 10 10 PRO CA C 13 62.040 0.000 . 1 . . . . 10 PRO CA . 19744 1 38 . 1 1 10 10 PRO CB C 13 33.188 0.250 . 1 . . . . 10 PRO CB . 19744 1 39 . 1 1 11 11 ALA H H 1 7.935 0.013 . 1 . . . . 11 ALA H . 19744 1 40 . 1 1 11 11 ALA CA C 13 50.468 0.227 . 1 . . . . 11 ALA CA . 19744 1 41 . 1 1 11 11 ALA CB C 13 19.813 0.251 . 1 . . . . 11 ALA CB . 19744 1 42 . 1 1 11 11 ALA N N 15 125.064 0.103 . 1 . . . . 11 ALA N . 19744 1 43 . 1 1 12 12 ARG H H 1 10.376 0.009 . 1 . . . . 12 ARG H . 19744 1 44 . 1 1 12 12 ARG CA C 13 59.795 0.000 . 1 . . . . 12 ARG CA . 19744 1 45 . 1 1 12 12 ARG CB C 13 28.769 0.000 . 1 . . . . 12 ARG CB . 19744 1 46 . 1 1 12 12 ARG N N 15 124.056 0.071 . 1 . . . . 12 ARG N . 19744 1 47 . 1 1 13 13 SER H H 1 8.651 0.015 . 1 . . . . 13 SER H . 19744 1 48 . 1 1 13 13 SER CA C 13 58.442 0.000 . 1 . . . . 13 SER CA . 19744 1 49 . 1 1 13 13 SER CB C 13 62.838 0.000 . 1 . . . . 13 SER CB . 19744 1 50 . 1 1 13 13 SER N N 15 112.697 0.113 . 1 . . . . 13 SER N . 19744 1 51 . 1 1 14 14 LEU H H 1 8.014 0.015 . 1 . . . . 14 LEU H . 19744 1 52 . 1 1 14 14 LEU CA C 13 58.414 0.052 . 1 . . . . 14 LEU CA . 19744 1 53 . 1 1 14 14 LEU CB C 13 42.803 0.000 . 1 . . . . 14 LEU CB . 19744 1 54 . 1 1 14 14 LEU N N 15 126.075 0.029 . 1 . . . . 14 LEU N . 19744 1 55 . 1 1 15 15 VAL H H 1 6.761 0.016 . 1 . . . . 15 VAL H . 19744 1 56 . 1 1 15 15 VAL CA C 13 63.933 0.000 . 1 . . . . 15 VAL CA . 19744 1 57 . 1 1 15 15 VAL CB C 13 30.945 0.000 . 1 . . . . 15 VAL CB . 19744 1 58 . 1 1 15 15 VAL N N 15 109.625 0.108 . 1 . . . . 15 VAL N . 19744 1 59 . 1 1 16 16 ASP H H 1 8.325 0.019 . 1 . . . . 16 ASP H . 19744 1 60 . 1 1 16 16 ASP CA C 13 54.191 0.196 . 1 . . . . 16 ASP CA . 19744 1 61 . 1 1 16 16 ASP CB C 13 41.375 0.244 . 1 . . . . 16 ASP CB . 19744 1 62 . 1 1 16 16 ASP N N 15 121.287 0.000 . 1 . . . . 16 ASP N . 19744 1 63 . 1 1 17 17 GLY H H 1 8.212 0.007 . 1 . . . . 17 GLY H . 19744 1 64 . 1 1 17 17 GLY CA C 13 45.568 0.253 . 1 . . . . 17 GLY CA . 19744 1 65 . 1 1 17 17 GLY N N 15 109.562 0.193 . 1 . . . . 17 GLY N . 19744 1 66 . 1 1 18 18 LEU CA C 13 56.653 0.000 . 1 . . . . 18 LEU CA . 19744 1 67 . 1 1 18 18 LEU CB C 13 42.287 0.000 . 1 . . . . 18 LEU CB . 19744 1 68 . 1 1 19 19 THR H H 1 7.940 0.014 . 1 . . . . 19 THR H . 19744 1 69 . 1 1 19 19 THR CA C 13 60.004 0.000 . 1 . . . . 19 THR CA . 19744 1 70 . 1 1 19 19 THR CB C 13 69.762 0.000 . 1 . . . . 19 THR CB . 19744 1 71 . 1 1 19 19 THR N N 15 111.040 0.056 . 1 . . . . 19 THR N . 19744 1 72 . 1 1 20 20 SER CA C 13 57.800 0.000 . 1 . . . . 20 SER CA . 19744 1 73 . 1 1 20 20 SER CB C 13 65.246 0.259 . 1 . . . . 20 SER CB . 19744 1 74 . 1 1 21 21 SER H H 1 8.776 0.011 . 1 . . . . 21 SER H . 19744 1 75 . 1 1 21 21 SER CA C 13 58.688 0.000 . 1 . . . . 21 SER CA . 19744 1 76 . 1 1 21 21 SER CB C 13 64.704 0.250 . 1 . . . . 21 SER CB . 19744 1 77 . 1 1 21 21 SER N N 15 120.634 0.159 . 1 . . . . 21 SER N . 19744 1 78 . 1 1 22 22 HIS CA C 13 55.337 0.015 . 1 . . . . 22 HIS CA . 19744 1 79 . 1 1 22 22 HIS CB C 13 29.582 0.000 . 1 . . . . 22 HIS CB . 19744 1 80 . 1 1 23 23 LEU H H 1 8.312 0.013 . 1 . . . . 23 LEU H . 19744 1 81 . 1 1 23 23 LEU CA C 13 54.528 0.000 . 1 . . . . 23 LEU CA . 19744 1 82 . 1 1 23 23 LEU CB C 13 44.516 0.221 . 1 . . . . 23 LEU CB . 19744 1 83 . 1 1 23 23 LEU N N 15 121.541 0.022 . 1 . . . . 23 LEU N . 19744 1 84 . 1 1 24 24 GLY H H 1 8.132 0.010 . 1 . . . . 24 GLY H . 19744 1 85 . 1 1 24 24 GLY CA C 13 43.763 0.000 . 1 . . . . 24 GLY CA . 19744 1 86 . 1 1 24 24 GLY N N 15 108.384 0.079 . 1 . . . . 24 GLY N . 19744 1 87 . 1 1 25 25 LYS H H 1 8.415 0.011 . 1 . . . . 25 LYS H . 19744 1 88 . 1 1 25 25 LYS CA C 13 53.827 0.000 . 1 . . . . 25 LYS CA . 19744 1 89 . 1 1 25 25 LYS CB C 13 32.693 0.000 . 1 . . . . 25 LYS CB . 19744 1 90 . 1 1 25 25 LYS N N 15 118.077 0.076 . 1 . . . . 25 LYS N . 19744 1 91 . 1 1 26 26 PRO CA C 13 63.019 0.000 . 1 . . . . 26 PRO CA . 19744 1 92 . 1 1 26 26 PRO CB C 13 32.815 0.250 . 1 . . . . 26 PRO CB . 19744 1 93 . 1 1 27 27 ASP H H 1 9.030 0.011 . 1 . . . . 27 ASP H . 19744 1 94 . 1 1 27 27 ASP CA C 13 52.418 0.016 . 1 . . . . 27 ASP CA . 19744 1 95 . 1 1 27 27 ASP CB C 13 43.117 0.310 . 1 . . . . 27 ASP CB . 19744 1 96 . 1 1 27 27 ASP N N 15 124.645 0.104 . 1 . . . . 27 ASP N . 19744 1 97 . 1 1 28 28 TYR H H 1 8.922 0.012 . 1 . . . . 28 TYR H . 19744 1 98 . 1 1 28 28 TYR CA C 13 62.419 0.217 . 1 . . . . 28 TYR CA . 19744 1 99 . 1 1 28 28 TYR CB C 13 38.317 0.000 . 1 . . . . 28 TYR CB . 19744 1 100 . 1 1 28 28 TYR N N 15 127.555 0.109 . 1 . . . . 28 TYR N . 19744 1 101 . 1 1 29 29 ALA H H 1 8.258 0.010 . 1 . . . . 29 ALA H . 19744 1 102 . 1 1 29 29 ALA CA C 13 55.595 0.045 . 1 . . . . 29 ALA CA . 19744 1 103 . 1 1 29 29 ALA CB C 13 18.137 0.008 . 1 . . . . 29 ALA CB . 19744 1 104 . 1 1 29 29 ALA N N 15 120.489 0.067 . 1 . . . . 29 ALA N . 19744 1 105 . 1 1 30 30 LYS H H 1 8.051 0.018 . 1 . . . . 30 LYS H . 19744 1 106 . 1 1 30 30 LYS CA C 13 58.595 0.248 . 1 . . . . 30 LYS CA . 19744 1 107 . 1 1 30 30 LYS CB C 13 31.942 0.250 . 1 . . . . 30 LYS CB . 19744 1 108 . 1 1 30 30 LYS N N 15 119.211 0.189 . 1 . . . . 30 LYS N . 19744 1 109 . 1 1 31 31 ALA H H 1 8.927 0.017 . 1 . . . . 31 ALA H . 19744 1 110 . 1 1 31 31 ALA CA C 13 54.754 0.016 . 1 . . . . 31 ALA CA . 19744 1 111 . 1 1 31 31 ALA CB C 13 17.363 0.000 . 1 . . . . 31 ALA CB . 19744 1 112 . 1 1 31 31 ALA N N 15 123.050 0.162 . 1 . . . . 31 ALA N . 19744 1 113 . 1 1 32 32 LEU H H 1 8.927 0.013 . 1 . . . . 32 LEU H . 19744 1 114 . 1 1 32 32 LEU CA C 13 58.696 0.244 . 1 . . . . 32 LEU CA . 19744 1 115 . 1 1 32 32 LEU CB C 13 41.669 0.242 . 1 . . . . 32 LEU CB . 19744 1 116 . 1 1 32 32 LEU N N 15 126.216 0.078 . 1 . . . . 32 LEU N . 19744 1 117 . 1 1 33 33 GLU H H 1 7.415 0.011 . 1 . . . . 33 GLU H . 19744 1 118 . 1 1 33 33 GLU CA C 13 60.171 0.323 . 1 . . . . 33 GLU CA . 19744 1 119 . 1 1 33 33 GLU CB C 13 29.946 0.000 . 1 . . . . 33 GLU CB . 19744 1 120 . 1 1 33 33 GLU N N 15 120.124 0.164 . 1 . . . . 33 GLU N . 19744 1 121 . 1 1 34 34 GLN H H 1 8.659 0.005 . 1 . . . . 34 GLN H . 19744 1 122 . 1 1 34 34 GLN CA C 13 58.969 0.027 . 1 . . . . 34 GLN CA . 19744 1 123 . 1 1 34 34 GLN CB C 13 27.631 0.000 . 1 . . . . 34 GLN CB . 19744 1 124 . 1 1 34 34 GLN N N 15 119.787 0.112 . 1 . . . . 34 GLN N . 19744 1 125 . 1 1 35 35 HIS H H 1 8.641 0.020 . 1 . . . . 35 HIS H . 19744 1 126 . 1 1 35 35 HIS CA C 13 63.232 0.207 . 1 . . . . 35 HIS CA . 19744 1 127 . 1 1 35 35 HIS CB C 13 30.514 0.000 . 1 . . . . 35 HIS CB . 19744 1 128 . 1 1 35 35 HIS N N 15 122.794 0.000 . 1 . . . . 35 HIS N . 19744 1 129 . 1 1 36 36 ASN H H 1 8.615 0.015 . 1 . . . . 36 ASN H . 19744 1 130 . 1 1 36 36 ASN CA C 13 56.459 0.036 . 1 . . . . 36 ASN CA . 19744 1 131 . 1 1 36 36 ASN CB C 13 38.074 0.230 . 1 . . . . 36 ASN CB . 19744 1 132 . 1 1 36 36 ASN N N 15 116.261 0.086 . 1 . . . . 36 ASN N . 19744 1 133 . 1 1 37 37 ALA H H 1 8.155 0.026 . 1 . . . . 37 ALA H . 19744 1 134 . 1 1 37 37 ALA CA C 13 55.095 0.202 . 1 . . . . 37 ALA CA . 19744 1 135 . 1 1 37 37 ALA CB C 13 17.916 0.101 . 1 . . . . 37 ALA CB . 19744 1 136 . 1 1 37 37 ALA N N 15 122.240 0.073 . 1 . . . . 37 ALA N . 19744 1 137 . 1 1 38 38 TYR H H 1 8.138 0.016 . 1 . . . . 38 TYR H . 19744 1 138 . 1 1 38 38 TYR CA C 13 61.269 0.000 . 1 . . . . 38 TYR CA . 19744 1 139 . 1 1 38 38 TYR CB C 13 38.188 0.400 . 1 . . . . 38 TYR CB . 19744 1 140 . 1 1 38 38 TYR N N 15 122.983 0.009 . 1 . . . . 38 TYR N . 19744 1 141 . 1 1 39 39 ILE H H 1 8.315 0.040 . 1 . . . . 39 ILE H . 19744 1 142 . 1 1 39 39 ILE CA C 13 62.408 0.019 . 1 . . . . 39 ILE CA . 19744 1 143 . 1 1 39 39 ILE CB C 13 35.253 0.400 . 1 . . . . 39 ILE CB . 19744 1 144 . 1 1 39 39 ILE N N 15 119.304 0.109 . 1 . . . . 39 ILE N . 19744 1 145 . 1 1 40 40 GLU H H 1 8.307 0.012 . 1 . . . . 40 GLU H . 19744 1 146 . 1 1 40 40 GLU CA C 13 59.770 0.000 . 1 . . . . 40 GLU CA . 19744 1 147 . 1 1 40 40 GLU CB C 13 28.748 0.000 . 1 . . . . 40 GLU CB . 19744 1 148 . 1 1 40 40 GLU N N 15 119.122 0.000 . 1 . . . . 40 GLU N . 19744 1 149 . 1 1 41 41 ALA H H 1 7.771 0.011 . 1 . . . . 41 ALA H . 19744 1 150 . 1 1 41 41 ALA CA C 13 54.864 0.220 . 1 . . . . 41 ALA CA . 19744 1 151 . 1 1 41 41 ALA CB C 13 18.330 0.280 . 1 . . . . 41 ALA CB . 19744 1 152 . 1 1 41 41 ALA N N 15 120.448 0.170 . 1 . . . . 41 ALA N . 19744 1 153 . 1 1 42 42 LEU H H 1 7.872 0.009 . 1 . . . . 42 LEU H . 19744 1 154 . 1 1 42 42 LEU CA C 13 58.199 0.035 . 1 . . . . 42 LEU CA . 19744 1 155 . 1 1 42 42 LEU CB C 13 41.810 0.229 . 1 . . . . 42 LEU CB . 19744 1 156 . 1 1 42 42 LEU N N 15 121.017 0.094 . 1 . . . . 42 LEU N . 19744 1 157 . 1 1 43 43 GLN H H 1 8.324 0.012 . 1 . . . . 43 GLN H . 19744 1 158 . 1 1 43 43 GLN CA C 13 57.470 0.000 . 1 . . . . 43 GLN CA . 19744 1 159 . 1 1 43 43 GLN CB C 13 28.111 0.000 . 1 . . . . 43 GLN CB . 19744 1 160 . 1 1 43 43 GLN N N 15 116.656 0.000 . 1 . . . . 43 GLN N . 19744 1 161 . 1 1 44 44 THR H H 1 7.429 0.013 . 1 . . . . 44 THR H . 19744 1 162 . 1 1 44 44 THR CA C 13 62.782 0.022 . 1 . . . . 44 THR CA . 19744 1 163 . 1 1 44 44 THR CB C 13 69.778 0.214 . 1 . . . . 44 THR CB . 19744 1 164 . 1 1 44 44 THR N N 15 108.609 0.077 . 1 . . . . 44 THR N . 19744 1 165 . 1 1 45 45 CYS H H 1 7.626 0.008 . 1 . . . . 45 CYS H . 19744 1 166 . 1 1 45 45 CYS CA C 13 59.877 0.000 . 1 . . . . 45 CYS CA . 19744 1 167 . 1 1 45 45 CYS CB C 13 27.768 0.000 . 1 . . . . 45 CYS CB . 19744 1 168 . 1 1 45 45 CYS N N 15 117.617 0.103 . 1 . . . . 45 CYS N . 19744 1 169 . 1 1 46 46 ASP H H 1 8.086 0.011 . 1 . . . . 46 ASP H . 19744 1 170 . 1 1 46 46 ASP CA C 13 56.202 0.276 . 1 . . . . 46 ASP CA . 19744 1 171 . 1 1 46 46 ASP CB C 13 39.066 0.029 . 1 . . . . 46 ASP CB . 19744 1 172 . 1 1 46 46 ASP N N 15 115.600 0.136 . 1 . . . . 46 ASP N . 19744 1 173 . 1 1 47 47 VAL H H 1 6.608 0.013 . 1 . . . . 47 VAL H . 19744 1 174 . 1 1 47 47 VAL CA C 13 58.173 0.000 . 1 . . . . 47 VAL CA . 19744 1 175 . 1 1 47 47 VAL CB C 13 35.512 0.000 . 1 . . . . 47 VAL CB . 19744 1 176 . 1 1 47 47 VAL N N 15 105.718 0.000 . 1 . . . . 47 VAL N . 19744 1 177 . 1 1 48 48 ASP H H 1 7.889 0.009 . 1 . . . . 48 ASP H . 19744 1 178 . 1 1 48 48 ASP CA C 13 52.246 0.035 . 1 . . . . 48 ASP CA . 19744 1 179 . 1 1 48 48 ASP CB C 13 42.965 0.234 . 1 . . . . 48 ASP CB . 19744 1 180 . 1 1 48 48 ASP N N 15 119.189 0.001 . 1 . . . . 48 ASP N . 19744 1 181 . 1 1 49 49 ILE H H 1 8.549 0.011 . 1 . . . . 49 ILE H . 19744 1 182 . 1 1 49 49 ILE CA C 13 60.141 0.000 . 1 . . . . 49 ILE CA . 19744 1 183 . 1 1 49 49 ILE CB C 13 39.286 0.236 . 1 . . . . 49 ILE CB . 19744 1 184 . 1 1 49 49 ILE N N 15 120.416 0.129 . 1 . . . . 49 ILE N . 19744 1 185 . 1 1 50 50 THR H H 1 8.787 0.009 . 1 . . . . 50 THR H . 19744 1 186 . 1 1 50 50 THR CA C 13 63.326 0.000 . 1 . . . . 50 THR CA . 19744 1 187 . 1 1 50 50 THR CB C 13 69.741 0.000 . 1 . . . . 50 THR CB . 19744 1 188 . 1 1 50 50 THR N N 15 127.992 0.079 . 1 . . . . 50 THR N . 19744 1 189 . 1 1 51 51 LEU H H 1 8.867 0.010 . 1 . . . . 51 LEU H . 19744 1 190 . 1 1 51 51 LEU CA C 13 53.299 0.000 . 1 . . . . 51 LEU CA . 19744 1 191 . 1 1 51 51 LEU CB C 13 43.554 0.000 . 1 . . . . 51 LEU CB . 19744 1 192 . 1 1 51 51 LEU N N 15 129.609 0.021 . 1 . . . . 51 LEU N . 19744 1 193 . 1 1 52 52 LEU H H 1 9.452 0.020 . 1 . . . . 52 LEU H . 19744 1 194 . 1 1 52 52 LEU CA C 13 52.440 0.000 . 1 . . . . 52 LEU CA . 19744 1 195 . 1 1 52 52 LEU CB C 13 40.918 0.000 . 1 . . . . 52 LEU CB . 19744 1 196 . 1 1 52 52 LEU N N 15 130.102 0.076 . 1 . . . . 52 LEU N . 19744 1 197 . 1 1 54 54 PRO CA C 13 62.016 0.023 . 1 . . . . 54 PRO CA . 19744 1 198 . 1 1 54 54 PRO CB C 13 32.243 0.400 . 1 . . . . 54 PRO CB . 19744 1 199 . 1 1 55 55 ASP H H 1 8.159 0.014 . 1 . . . . 55 ASP H . 19744 1 200 . 1 1 55 55 ASP CA C 13 53.131 0.000 . 1 . . . . 55 ASP CA . 19744 1 201 . 1 1 55 55 ASP CB C 13 43.790 0.000 . 1 . . . . 55 ASP CB . 19744 1 202 . 1 1 55 55 ASP N N 15 119.551 0.005 . 1 . . . . 55 ASP N . 19744 1 203 . 1 1 56 56 GLU H H 1 8.659 0.027 . 1 . . . . 56 GLU H . 19744 1 204 . 1 1 56 56 GLU CA C 13 57.459 0.000 . 1 . . . . 56 GLU CA . 19744 1 205 . 1 1 56 56 GLU CB C 13 30.287 0.000 . 1 . . . . 56 GLU CB . 19744 1 206 . 1 1 56 56 GLU N N 15 121.956 0.029 . 1 . . . . 56 GLU N . 19744 1 207 . 1 1 57 57 ARG H H 1 8.308 0.009 . 1 . . . . 57 ARG H . 19744 1 208 . 1 1 57 57 ARG CA C 13 58.184 0.000 . 1 . . . . 57 ARG CA . 19744 1 209 . 1 1 57 57 ARG CB C 13 30.196 0.000 . 1 . . . . 57 ARG CB . 19744 1 210 . 1 1 57 57 ARG N N 15 116.728 0.023 . 1 . . . . 57 ARG N . 19744 1 211 . 1 1 58 58 PHE H H 1 7.521 0.011 . 1 . . . . 58 PHE H . 19744 1 212 . 1 1 58 58 PHE CA C 13 55.172 0.000 . 1 . . . . 58 PHE CA . 19744 1 213 . 1 1 58 58 PHE CB C 13 41.304 0.000 . 1 . . . . 58 PHE CB . 19744 1 214 . 1 1 58 58 PHE N N 15 113.719 0.077 . 1 . . . . 58 PHE N . 19744 1 215 . 1 1 59 59 PRO CA C 13 66.231 0.022 . 1 . . . . 59 PRO CA . 19744 1 216 . 1 1 59 59 PRO CB C 13 33.647 0.250 . 1 . . . . 59 PRO CB . 19744 1 217 . 1 1 60 60 ASP H H 1 8.573 0.009 . 1 . . . . 60 ASP H . 19744 1 218 . 1 1 60 60 ASP CA C 13 55.406 0.232 . 1 . . . . 60 ASP CA . 19744 1 219 . 1 1 60 60 ASP CB C 13 44.316 0.228 . 1 . . . . 60 ASP CB . 19744 1 220 . 1 1 60 60 ASP N N 15 112.307 0.013 . 1 . . . . 60 ASP N . 19744 1 221 . 1 1 61 61 SER H H 1 8.359 0.010 . 1 . . . . 61 SER H . 19744 1 222 . 1 1 61 61 SER CA C 13 61.180 0.000 . 1 . . . . 61 SER CA . 19744 1 223 . 1 1 61 61 SER CB C 13 64.992 0.000 . 1 . . . . 61 SER CB . 19744 1 224 . 1 1 61 61 SER N N 15 112.890 0.102 . 1 . . . . 61 SER N . 19744 1 225 . 1 1 62 62 VAL H H 1 7.024 0.010 . 1 . . . . 62 VAL H . 19744 1 226 . 1 1 62 62 VAL CA C 13 62.450 0.000 . 1 . . . . 62 VAL CA . 19744 1 227 . 1 1 62 62 VAL CB C 13 31.137 0.000 . 1 . . . . 62 VAL CB . 19744 1 228 . 1 1 62 62 VAL N N 15 120.896 0.099 . 1 . . . . 62 VAL N . 19744 1 229 . 1 1 63 63 PHE H H 1 8.249 0.013 . 1 . . . . 63 PHE H . 19744 1 230 . 1 1 63 63 PHE CA C 13 54.825 0.016 . 1 . . . . 63 PHE CA . 19744 1 231 . 1 1 63 63 PHE CB C 13 34.577 0.000 . 1 . . . . 63 PHE CB . 19744 1 232 . 1 1 63 63 PHE N N 15 125.909 0.030 . 1 . . . . 63 PHE N . 19744 1 233 . 1 1 64 64 VAL H H 1 7.411 0.023 . 1 . . . . 64 VAL H . 19744 1 234 . 1 1 64 64 VAL CA C 13 62.762 0.047 . 1 . . . . 64 VAL CA . 19744 1 235 . 1 1 64 64 VAL CB C 13 31.164 0.000 . 1 . . . . 64 VAL CB . 19744 1 236 . 1 1 64 64 VAL N N 15 114.662 0.074 . 1 . . . . 64 VAL N . 19744 1 237 . 1 1 65 65 GLU H H 1 7.654 0.010 . 1 . . . . 65 GLU H . 19744 1 238 . 1 1 65 65 GLU CA C 13 58.345 0.000 . 1 . . . . 65 GLU CA . 19744 1 239 . 1 1 65 65 GLU CB C 13 31.472 0.000 . 1 . . . . 65 GLU CB . 19744 1 240 . 1 1 65 65 GLU N N 15 117.057 0.029 . 1 . . . . 65 GLU N . 19744 1 241 . 1 1 66 66 ASP H H 1 6.880 0.014 . 1 . . . . 66 ASP H . 19744 1 242 . 1 1 66 66 ASP CA C 13 59.578 0.000 . 1 . . . . 66 ASP CA . 19744 1 243 . 1 1 66 66 ASP CB C 13 39.961 0.000 . 1 . . . . 66 ASP CB . 19744 1 244 . 1 1 66 66 ASP N N 15 109.242 0.026 . 1 . . . . 66 ASP N . 19744 1 245 . 1 1 67 67 PRO CA C 13 65.383 0.329 . 1 . . . . 67 PRO CA . 19744 1 246 . 1 1 67 67 PRO CB C 13 32.628 0.236 . 1 . . . . 67 PRO CB . 19744 1 247 . 1 1 68 68 VAL H H 1 6.954 0.013 . 1 . . . . 68 VAL H . 19744 1 248 . 1 1 68 68 VAL CA C 13 61.145 0.236 . 1 . . . . 68 VAL CA . 19744 1 249 . 1 1 68 68 VAL CB C 13 35.663 0.000 . 1 . . . . 68 VAL CB . 19744 1 250 . 1 1 68 68 VAL N N 15 114.405 0.093 . 1 . . . . 68 VAL N . 19744 1 251 . 1 1 69 69 LEU H H 1 8.666 0.002 . 1 . . . . 69 LEU H . 19744 1 252 . 1 1 69 69 LEU CA C 13 52.993 0.000 . 1 . . . . 69 LEU CA . 19744 1 253 . 1 1 69 69 LEU CB C 13 45.856 0.287 . 1 . . . . 69 LEU CB . 19744 1 254 . 1 1 69 69 LEU N N 15 123.063 0.134 . 1 . . . . 69 LEU N . 19744 1 255 . 1 1 70 70 CYS H H 1 10.121 0.015 . 1 . . . . 70 CYS H . 19744 1 256 . 1 1 70 70 CYS CA C 13 59.555 0.083 . 1 . . . . 70 CYS CA . 19744 1 257 . 1 1 70 70 CYS CB C 13 28.410 0.261 . 1 . . . . 70 CYS CB . 19744 1 258 . 1 1 70 70 CYS N N 15 127.182 0.085 . 1 . . . . 70 CYS N . 19744 1 259 . 1 1 71 71 THR H H 1 8.199 0.016 . 1 . . . . 71 THR H . 19744 1 260 . 1 1 71 71 THR CA C 13 60.319 0.000 . 1 . . . . 71 THR CA . 19744 1 261 . 1 1 71 71 THR CB C 13 72.646 0.265 . 1 . . . . 71 THR CB . 19744 1 262 . 1 1 71 71 THR N N 15 115.882 0.118 . 1 . . . . 71 THR N . 19744 1 263 . 1 1 72 72 SER H H 1 10.079 0.008 . 1 . . . . 72 SER H . 19744 1 264 . 1 1 72 72 SER CA C 13 61.131 0.000 . 1 . . . . 72 SER CA . 19744 1 265 . 1 1 72 72 SER CB C 13 62.842 0.000 . 1 . . . . 72 SER CB . 19744 1 266 . 1 1 72 72 SER N N 15 116.696 0.068 . 1 . . . . 72 SER N . 19744 1 267 . 1 1 73 73 ARG H H 1 7.980 0.011 . 1 . . . . 73 ARG H . 19744 1 268 . 1 1 73 73 ARG CA C 13 55.813 0.040 . 1 . . . . 73 ARG CA . 19744 1 269 . 1 1 73 73 ARG CB C 13 33.520 0.000 . 1 . . . . 73 ARG CB . 19744 1 270 . 1 1 73 73 ARG N N 15 117.776 0.063 . 1 . . . . 73 ARG N . 19744 1 271 . 1 1 74 74 CYS H H 1 7.165 0.012 . 1 . . . . 74 CYS H . 19744 1 272 . 1 1 74 74 CYS CA C 13 56.530 0.025 . 1 . . . . 74 CYS CA . 19744 1 273 . 1 1 74 74 CYS CB C 13 28.440 0.250 . 1 . . . . 74 CYS CB . 19744 1 274 . 1 1 74 74 CYS N N 15 109.401 0.041 . 1 . . . . 74 CYS N . 19744 1 275 . 1 1 75 75 ALA H H 1 8.256 0.010 . 1 . . . . 75 ALA H . 19744 1 276 . 1 1 75 75 ALA CA C 13 49.643 0.041 . 1 . . . . 75 ALA CA . 19744 1 277 . 1 1 75 75 ALA CB C 13 21.263 0.514 . 1 . . . . 75 ALA CB . 19744 1 278 . 1 1 75 75 ALA N N 15 123.202 0.092 . 1 . . . . 75 ALA N . 19744 1 279 . 1 1 76 76 ILE H H 1 9.138 0.012 . 1 . . . . 76 ILE H . 19744 1 280 . 1 1 76 76 ILE CA C 13 59.948 0.000 . 1 . . . . 76 ILE CA . 19744 1 281 . 1 1 76 76 ILE CB C 13 40.472 0.000 . 1 . . . . 76 ILE CB . 19744 1 282 . 1 1 76 76 ILE N N 15 120.056 0.153 . 1 . . . . 76 ILE N . 19744 1 283 . 1 1 77 77 ILE H H 1 9.076 0.008 . 1 . . . . 77 ILE H . 19744 1 284 . 1 1 77 77 ILE CA C 13 60.095 0.000 . 1 . . . . 77 ILE CA . 19744 1 285 . 1 1 77 77 ILE CB C 13 35.697 0.000 . 1 . . . . 77 ILE CB . 19744 1 286 . 1 1 77 77 ILE N N 15 128.825 0.061 . 1 . . . . 77 ILE N . 19744 1 287 . 1 1 78 78 THR H H 1 8.277 0.012 . 1 . . . . 78 THR H . 19744 1 288 . 1 1 78 78 THR CA C 13 60.507 0.005 . 1 . . . . 78 THR CA . 19744 1 289 . 1 1 78 78 THR CB C 13 65.366 0.000 . 1 . . . . 78 THR CB . 19744 1 290 . 1 1 78 78 THR N N 15 119.143 0.027 . 1 . . . . 78 THR N . 19744 1 291 . 1 1 79 79 ARG H H 1 7.391 0.007 . 1 . . . . 79 ARG H . 19744 1 292 . 1 1 79 79 ARG CA C 13 54.782 0.000 . 1 . . . . 79 ARG CA . 19744 1 293 . 1 1 79 79 ARG CB C 13 30.210 0.000 . 1 . . . . 79 ARG CB . 19744 1 294 . 1 1 79 79 ARG N N 15 112.406 0.014 . 1 . . . . 79 ARG N . 19744 1 295 . 1 1 80 80 PRO CA C 13 64.339 0.016 . 1 . . . . 80 PRO CA . 19744 1 296 . 1 1 80 80 PRO CB C 13 31.904 0.250 . 1 . . . . 80 PRO CB . 19744 1 297 . 1 1 81 81 GLY H H 1 9.087 0.009 . 1 . . . . 81 GLY H . 19744 1 298 . 1 1 81 81 GLY CA C 13 46.806 0.218 . 1 . . . . 81 GLY CA . 19744 1 299 . 1 1 81 81 GLY N N 15 112.594 0.053 . 1 . . . . 81 GLY N . 19744 1 300 . 1 1 82 82 ALA H H 1 7.496 0.013 . 1 . . . . 82 ALA H . 19744 1 301 . 1 1 82 82 ALA CA C 13 51.262 0.000 . 1 . . . . 82 ALA CA . 19744 1 302 . 1 1 82 82 ALA CB C 13 17.466 0.000 . 1 . . . . 82 ALA CB . 19744 1 303 . 1 1 82 82 ALA N N 15 122.729 0.060 . 1 . . . . 82 ALA N . 19744 1 304 . 1 1 83 83 GLU H H 1 9.193 0.016 . 1 . . . . 83 GLU H . 19744 1 305 . 1 1 83 83 GLU CA C 13 60.899 0.000 . 1 . . . . 83 GLU CA . 19744 1 306 . 1 1 83 83 GLU CB C 13 29.535 0.250 . 1 . . . . 83 GLU CB . 19744 1 307 . 1 1 83 83 GLU N N 15 128.301 0.000 . 1 . . . . 83 GLU N . 19744 1 308 . 1 1 84 84 SER H H 1 8.703 0.016 . 1 . . . . 84 SER H . 19744 1 309 . 1 1 84 84 SER CA C 13 60.688 0.000 . 1 . . . . 84 SER CA . 19744 1 310 . 1 1 84 84 SER CB C 13 62.843 0.000 . 1 . . . . 84 SER CB . 19744 1 311 . 1 1 84 84 SER N N 15 112.280 0.033 . 1 . . . . 84 SER N . 19744 1 312 . 1 1 85 85 ARG H H 1 7.642 0.011 . 1 . . . . 85 ARG H . 19744 1 313 . 1 1 85 85 ARG CA C 13 56.513 0.238 . 1 . . . . 85 ARG CA . 19744 1 314 . 1 1 85 85 ARG CB C 13 29.787 0.000 . 1 . . . . 85 ARG CB . 19744 1 315 . 1 1 85 85 ARG N N 15 117.097 0.000 . 1 . . . . 85 ARG N . 19744 1 316 . 1 1 86 86 ARG H H 1 7.532 0.011 . 1 . . . . 86 ARG H . 19744 1 317 . 1 1 86 86 ARG CA C 13 61.433 0.251 . 1 . . . . 86 ARG CA . 19744 1 318 . 1 1 86 86 ARG CB C 13 29.504 0.000 . 1 . . . . 86 ARG CB . 19744 1 319 . 1 1 86 86 ARG N N 15 122.245 0.000 . 1 . . . . 86 ARG N . 19744 1 320 . 1 1 87 87 GLY H H 1 9.110 0.014 . 1 . . . . 87 GLY H . 19744 1 321 . 1 1 87 87 GLY CA C 13 46.172 0.018 . 1 . . . . 87 GLY CA . 19744 1 322 . 1 1 87 87 GLY N N 15 103.560 0.061 . 1 . . . . 87 GLY N . 19744 1 323 . 1 1 88 88 GLU H H 1 7.558 0.010 . 1 . . . . 88 GLU H . 19744 1 324 . 1 1 88 88 GLU CA C 13 58.324 0.030 . 1 . . . . 88 GLU CA . 19744 1 325 . 1 1 88 88 GLU CB C 13 30.748 0.203 . 1 . . . . 88 GLU CB . 19744 1 326 . 1 1 88 88 GLU N N 15 119.027 0.057 . 1 . . . . 88 GLU N . 19744 1 327 . 1 1 89 89 THR H H 1 7.465 0.011 . 1 . . . . 89 THR H . 19744 1 328 . 1 1 89 89 THR CA C 13 64.359 0.020 . 1 . . . . 89 THR CA . 19744 1 329 . 1 1 89 89 THR CB C 13 66.855 0.000 . 1 . . . . 89 THR CB . 19744 1 330 . 1 1 89 89 THR N N 15 106.937 0.014 . 1 . . . . 89 THR N . 19744 1 331 . 1 1 90 90 GLU H H 1 6.919 0.014 . 1 . . . . 90 GLU H . 19744 1 332 . 1 1 90 90 GLU CA C 13 58.536 0.000 . 1 . . . . 90 GLU CA . 19744 1 333 . 1 1 90 90 GLU CB C 13 29.591 0.000 . 1 . . . . 90 GLU CB . 19744 1 334 . 1 1 90 90 GLU N N 15 120.887 0.094 . 1 . . . . 90 GLU N . 19744 1 335 . 1 1 91 91 ILE H H 1 6.596 0.014 . 1 . . . . 91 ILE H . 19744 1 336 . 1 1 91 91 ILE CA C 13 63.125 0.000 . 1 . . . . 91 ILE CA . 19744 1 337 . 1 1 91 91 ILE CB C 13 37.970 0.000 . 1 . . . . 91 ILE CB . 19744 1 338 . 1 1 91 91 ILE N N 15 105.200 0.102 . 1 . . . . 91 ILE N . 19744 1 339 . 1 1 92 92 ILE H H 1 7.281 0.013 . 1 . . . . 92 ILE H . 19744 1 340 . 1 1 92 92 ILE CA C 13 60.650 0.234 . 1 . . . . 92 ILE CA . 19744 1 341 . 1 1 92 92 ILE CB C 13 42.464 0.347 . 1 . . . . 92 ILE CB . 19744 1 342 . 1 1 92 92 ILE N N 15 122.319 0.093 . 1 . . . . 92 ILE N . 19744 1 343 . 1 1 93 93 GLU H H 1 7.210 0.012 . 1 . . . . 93 GLU H . 19744 1 344 . 1 1 93 93 GLU CA C 13 60.856 0.000 . 1 . . . . 93 GLU CA . 19744 1 345 . 1 1 93 93 GLU CB C 13 28.965 0.250 . 1 . . . . 93 GLU CB . 19744 1 346 . 1 1 93 93 GLU N N 15 123.872 0.112 . 1 . . . . 93 GLU N . 19744 1 347 . 1 1 94 94 GLU H H 1 9.100 0.013 . 1 . . . . 94 GLU H . 19744 1 348 . 1 1 94 94 GLU CA C 13 60.094 0.024 . 1 . . . . 94 GLU CA . 19744 1 349 . 1 1 94 94 GLU CB C 13 29.700 0.000 . 1 . . . . 94 GLU CB . 19744 1 350 . 1 1 94 94 GLU N N 15 118.539 0.111 . 1 . . . . 94 GLU N . 19744 1 351 . 1 1 95 95 THR H H 1 7.563 0.013 . 1 . . . . 95 THR H . 19744 1 352 . 1 1 95 95 THR CA C 13 67.169 0.030 . 1 . . . . 95 THR CA . 19744 1 353 . 1 1 95 95 THR CB C 13 69.173 0.000 . 1 . . . . 95 THR CB . 19744 1 354 . 1 1 95 95 THR N N 15 116.347 0.003 . 1 . . . . 95 THR N . 19744 1 355 . 1 1 96 96 VAL H H 1 7.624 0.012 . 1 . . . . 96 VAL H . 19744 1 356 . 1 1 96 96 VAL CA C 13 67.607 0.000 . 1 . . . . 96 VAL CA . 19744 1 357 . 1 1 96 96 VAL CB C 13 31.835 0.204 . 1 . . . . 96 VAL CB . 19744 1 358 . 1 1 96 96 VAL N N 15 120.071 0.157 . 1 . . . . 96 VAL N . 19744 1 359 . 1 1 97 97 GLN H H 1 8.687 0.021 . 1 . . . . 97 GLN H . 19744 1 360 . 1 1 97 97 GLN CA C 13 59.118 0.000 . 1 . . . . 97 GLN CA . 19744 1 361 . 1 1 97 97 GLN CB C 13 28.002 0.000 . 1 . . . . 97 GLN CB . 19744 1 362 . 1 1 97 97 GLN N N 15 118.276 0.077 . 1 . . . . 97 GLN N . 19744 1 363 . 1 1 98 98 HIS H H 1 7.376 0.009 . 1 . . . . 98 HIS H . 19744 1 364 . 1 1 98 98 HIS CA C 13 58.901 0.000 . 1 . . . . 98 HIS CA . 19744 1 365 . 1 1 98 98 HIS CB C 13 28.841 0.250 . 1 . . . . 98 HIS CB . 19744 1 366 . 1 1 98 98 HIS N N 15 115.617 0.039 . 1 . . . . 98 HIS N . 19744 1 367 . 1 1 99 99 PHE H H 1 7.254 0.012 . 1 . . . . 99 PHE H . 19744 1 368 . 1 1 99 99 PHE CA C 13 60.851 0.000 . 1 . . . . 99 PHE CA . 19744 1 369 . 1 1 99 99 PHE CB C 13 41.708 0.250 . 1 . . . . 99 PHE CB . 19744 1 370 . 1 1 99 99 PHE N N 15 114.603 0.013 . 1 . . . . 99 PHE N . 19744 1 371 . 1 1 100 100 TYR H H 1 8.039 0.010 . 1 . . . . 100 TYR H . 19744 1 372 . 1 1 100 100 TYR CA C 13 56.459 0.000 . 1 . . . . 100 TYR CA . 19744 1 373 . 1 1 100 100 TYR CB C 13 38.454 0.250 . 1 . . . . 100 TYR CB . 19744 1 374 . 1 1 100 100 TYR N N 15 119.524 0.093 . 1 . . . . 100 TYR N . 19744 1 375 . 1 1 101 101 PRO CA C 13 65.042 0.000 . 1 . . . . 101 PRO CA . 19744 1 376 . 1 1 101 101 PRO CB C 13 30.474 0.108 . 1 . . . . 101 PRO CB . 19744 1 377 . 1 1 102 102 GLY H H 1 8.960 0.015 . 1 . . . . 102 GLY H . 19744 1 378 . 1 1 102 102 GLY CA C 13 46.274 0.236 . 1 . . . . 102 GLY CA . 19744 1 379 . 1 1 102 102 GLY N N 15 113.665 0.083 . 1 . . . . 102 GLY N . 19744 1 380 . 1 1 103 103 LYS H H 1 8.301 0.012 . 1 . . . . 103 LYS H . 19744 1 381 . 1 1 103 103 LYS CA C 13 54.478 0.224 . 1 . . . . 103 LYS CA . 19744 1 382 . 1 1 103 103 LYS CB C 13 33.675 0.000 . 1 . . . . 103 LYS CB . 19744 1 383 . 1 1 103 103 LYS N N 15 121.380 0.197 . 1 . . . . 103 LYS N . 19744 1 384 . 1 1 104 104 VAL H H 1 7.828 0.009 . 1 . . . . 104 VAL H . 19744 1 385 . 1 1 104 104 VAL CA C 13 62.160 0.029 . 1 . . . . 104 VAL CA . 19744 1 386 . 1 1 104 104 VAL CB C 13 33.095 0.331 . 1 . . . . 104 VAL CB . 19744 1 387 . 1 1 104 104 VAL N N 15 119.416 0.059 . 1 . . . . 104 VAL N . 19744 1 388 . 1 1 105 105 GLU H H 1 8.963 0.009 . 1 . . . . 105 GLU H . 19744 1 389 . 1 1 105 105 GLU CA C 13 54.152 0.000 . 1 . . . . 105 GLU CA . 19744 1 390 . 1 1 105 105 GLU CB C 13 32.456 0.250 . 1 . . . . 105 GLU CB . 19744 1 391 . 1 1 105 105 GLU N N 15 129.387 0.116 . 1 . . . . 105 GLU N . 19744 1 392 . 1 1 106 106 ARG H H 1 9.006 0.014 . 1 . . . . 106 ARG H . 19744 1 393 . 1 1 106 106 ARG CA C 13 55.235 0.000 . 1 . . . . 106 ARG CA . 19744 1 394 . 1 1 106 106 ARG CB C 13 32.737 0.000 . 1 . . . . 106 ARG CB . 19744 1 395 . 1 1 106 106 ARG N N 15 116.578 0.068 . 1 . . . . 106 ARG N . 19744 1 396 . 1 1 107 107 ILE H H 1 7.598 0.011 . 1 . . . . 107 ILE H . 19744 1 397 . 1 1 107 107 ILE CA C 13 57.032 0.000 . 1 . . . . 107 ILE CA . 19744 1 398 . 1 1 107 107 ILE CB C 13 35.689 0.000 . 1 . . . . 107 ILE CB . 19744 1 399 . 1 1 107 107 ILE N N 15 120.783 0.042 . 1 . . . . 107 ILE N . 19744 1 400 . 1 1 108 108 GLU H H 1 9.485 0.015 . 1 . . . . 108 GLU H . 19744 1 401 . 1 1 108 108 GLU CA C 13 54.114 0.000 . 1 . . . . 108 GLU CA . 19744 1 402 . 1 1 108 108 GLU CB C 13 32.699 0.000 . 1 . . . . 108 GLU CB . 19744 1 403 . 1 1 108 108 GLU N N 15 126.161 0.051 . 1 . . . . 108 GLU N . 19744 1 404 . 1 1 109 109 ALA H H 1 9.196 0.005 . 1 . . . . 109 ALA H . 19744 1 405 . 1 1 109 109 ALA CA C 13 52.155 0.000 . 1 . . . . 109 ALA CA . 19744 1 406 . 1 1 109 109 ALA CB C 13 16.631 0.000 . 1 . . . . 109 ALA CB . 19744 1 407 . 1 1 109 109 ALA N N 15 126.330 0.105 . 1 . . . . 109 ALA N . 19744 1 408 . 1 1 110 110 PRO CA C 13 63.910 0.014 . 1 . . . . 110 PRO CA . 19744 1 409 . 1 1 110 110 PRO CB C 13 32.692 0.000 . 1 . . . . 110 PRO CB . 19744 1 410 . 1 1 111 111 GLY H H 1 9.088 0.000 . 1 . . . . 111 GLY H . 19744 1 411 . 1 1 111 111 GLY CA C 13 45.854 0.256 . 1 . . . . 111 GLY CA . 19744 1 412 . 1 1 111 111 GLY N N 15 113.749 0.169 . 1 . . . . 111 GLY N . 19744 1 413 . 1 1 112 112 THR H H 1 8.648 0.015 . 1 . . . . 112 THR H . 19744 1 414 . 1 1 112 112 THR CA C 13 59.689 0.000 . 1 . . . . 112 THR CA . 19744 1 415 . 1 1 112 112 THR CB C 13 70.103 0.000 . 1 . . . . 112 THR CB . 19744 1 416 . 1 1 112 112 THR N N 15 114.671 0.099 . 1 . . . . 112 THR N . 19744 1 417 . 1 1 113 113 VAL H H 1 8.395 0.011 . 1 . . . . 113 VAL H . 19744 1 418 . 1 1 113 113 VAL CA C 13 60.050 0.000 . 1 . . . . 113 VAL CA . 19744 1 419 . 1 1 113 113 VAL CB C 13 38.436 0.000 . 1 . . . . 113 VAL CB . 19744 1 420 . 1 1 113 113 VAL N N 15 119.029 0.029 . 1 . . . . 113 VAL N . 19744 1 421 . 1 1 114 114 GLU H H 1 8.529 0.014 . 1 . . . . 114 GLU H . 19744 1 422 . 1 1 114 114 GLU CA C 13 54.734 0.217 . 1 . . . . 114 GLU CA . 19744 1 423 . 1 1 114 114 GLU CB C 13 31.555 0.285 . 1 . . . . 114 GLU CB . 19744 1 424 . 1 1 114 114 GLU N N 15 124.526 0.101 . 1 . . . . 114 GLU N . 19744 1 425 . 1 1 115 115 ALA H H 1 9.589 0.013 . 1 . . . . 115 ALA H . 19744 1 426 . 1 1 115 115 ALA CA C 13 55.036 0.000 . 1 . . . . 115 ALA CA . 19744 1 427 . 1 1 115 115 ALA CB C 13 17.017 0.000 . 1 . . . . 115 ALA CB . 19744 1 428 . 1 1 115 115 ALA N N 15 125.881 0.059 . 1 . . . . 115 ALA N . 19744 1 429 . 1 1 116 116 GLY H H 1 8.809 0.011 . 1 . . . . 116 GLY H . 19744 1 430 . 1 1 116 116 GLY CA C 13 47.617 0.015 . 1 . . . . 116 GLY CA . 19744 1 431 . 1 1 116 116 GLY N N 15 111.434 0.102 . 1 . . . . 116 GLY N . 19744 1 432 . 1 1 117 117 ASP H H 1 8.275 0.009 . 1 . . . . 117 ASP H . 19744 1 433 . 1 1 117 117 ASP CA C 13 55.784 0.000 . 1 . . . . 117 ASP CA . 19744 1 434 . 1 1 117 117 ASP CB C 13 40.901 0.000 . 1 . . . . 117 ASP CB . 19744 1 435 . 1 1 117 117 ASP N N 15 117.132 0.123 . 1 . . . . 117 ASP N . 19744 1 436 . 1 1 118 118 ILE H H 1 7.775 0.005 . 1 . . . . 118 ILE H . 19744 1 437 . 1 1 118 118 ILE CA C 13 60.734 0.018 . 1 . . . . 118 ILE CA . 19744 1 438 . 1 1 118 118 ILE CB C 13 38.675 0.000 . 1 . . . . 118 ILE CB . 19744 1 439 . 1 1 118 118 ILE N N 15 119.275 0.022 . 1 . . . . 118 ILE N . 19744 1 440 . 1 1 119 119 MET H H 1 9.239 0.009 . 1 . . . . 119 MET H . 19744 1 441 . 1 1 119 119 MET CA C 13 53.722 0.000 . 1 . . . . 119 MET CA . 19744 1 442 . 1 1 119 119 MET CB C 13 38.224 0.258 . 1 . . . . 119 MET CB . 19744 1 443 . 1 1 119 119 MET N N 15 127.670 0.097 . 1 . . . . 119 MET N . 19744 1 444 . 1 1 120 120 MET H H 1 9.320 0.011 . 1 . . . . 120 MET H . 19744 1 445 . 1 1 120 120 MET CA C 13 55.403 0.033 . 1 . . . . 120 MET CA . 19744 1 446 . 1 1 120 120 MET CB C 13 34.477 0.000 . 1 . . . . 120 MET CB . 19744 1 447 . 1 1 120 120 MET N N 15 130.110 0.051 . 1 . . . . 120 MET N . 19744 1 448 . 1 1 121 121 VAL H H 1 9.280 0.010 . 1 . . . . 121 VAL H . 19744 1 449 . 1 1 121 121 VAL CA C 13 60.782 0.288 . 1 . . . . 121 VAL CA . 19744 1 450 . 1 1 121 121 VAL CB C 13 31.922 0.250 . 1 . . . . 121 VAL CB . 19744 1 451 . 1 1 121 121 VAL N N 15 104.287 0.018 . 1 . . . . 121 VAL N . 19744 1 452 . 1 1 122 122 GLY H H 1 9.426 0.011 . 1 . . . . 122 GLY H . 19744 1 453 . 1 1 122 122 GLY CA C 13 47.398 0.001 . 1 . . . . 122 GLY CA . 19744 1 454 . 1 1 122 122 GLY N N 15 120.639 0.086 . 1 . . . . 122 GLY N . 19744 1 455 . 1 1 123 123 ASP H H 1 8.414 0.008 . 1 . . . . 123 ASP H . 19744 1 456 . 1 1 123 123 ASP CA C 13 53.836 0.030 . 1 . . . . 123 ASP CA . 19744 1 457 . 1 1 123 123 ASP CB C 13 41.286 0.000 . 1 . . . . 123 ASP CB . 19744 1 458 . 1 1 123 123 ASP N N 15 127.065 0.092 . 1 . . . . 123 ASP N . 19744 1 459 . 1 1 124 124 HIS H H 1 7.927 0.010 . 1 . . . . 124 HIS H . 19744 1 460 . 1 1 124 124 HIS CA C 13 54.506 0.000 . 1 . . . . 124 HIS CA . 19744 1 461 . 1 1 124 124 HIS CB C 13 33.581 0.000 . 1 . . . . 124 HIS CB . 19744 1 462 . 1 1 124 124 HIS N N 15 119.241 0.011 . 1 . . . . 124 HIS N . 19744 1 463 . 1 1 125 125 PHE H H 1 7.853 0.011 . 1 . . . . 125 PHE H . 19744 1 464 . 1 1 125 125 PHE CA C 13 55.826 0.038 . 1 . . . . 125 PHE CA . 19744 1 465 . 1 1 125 125 PHE CB C 13 39.613 0.000 . 1 . . . . 125 PHE CB . 19744 1 466 . 1 1 125 125 PHE N N 15 125.180 0.015 . 1 . . . . 125 PHE N . 19744 1 467 . 1 1 126 126 TYR H H 1 8.867 0.013 . 1 . . . . 126 TYR H . 19744 1 468 . 1 1 126 126 TYR CA C 13 58.311 0.002 . 1 . . . . 126 TYR CA . 19744 1 469 . 1 1 126 126 TYR CB C 13 39.842 0.260 . 1 . . . . 126 TYR CB . 19744 1 470 . 1 1 126 126 TYR N N 15 123.094 0.185 . 1 . . . . 126 TYR N . 19744 1 471 . 1 1 127 127 ILE H H 1 9.297 0.011 . 1 . . . . 127 ILE H . 19744 1 472 . 1 1 127 127 ILE CA C 13 59.904 0.009 . 1 . . . . 127 ILE CA . 19744 1 473 . 1 1 127 127 ILE CB C 13 40.617 0.169 . 1 . . . . 127 ILE CB . 19744 1 474 . 1 1 127 127 ILE N N 15 123.288 0.097 . 1 . . . . 127 ILE N . 19744 1 475 . 1 1 128 128 GLY H H 1 10.436 0.007 . 1 . . . . 128 GLY H . 19744 1 476 . 1 1 128 128 GLY CA C 13 45.580 0.033 . 1 . . . . 128 GLY CA . 19744 1 477 . 1 1 128 128 GLY N N 15 117.204 0.063 . 1 . . . . 128 GLY N . 19744 1 478 . 1 1 129 129 GLU H H 1 8.013 0.011 . 1 . . . . 129 GLU H . 19744 1 479 . 1 1 129 129 GLU CA C 13 55.732 0.270 . 1 . . . . 129 GLU CA . 19744 1 480 . 1 1 129 129 GLU CB C 13 30.880 0.000 . 1 . . . . 129 GLU CB . 19744 1 481 . 1 1 129 129 GLU N N 15 123.188 0.211 . 1 . . . . 129 GLU N . 19744 1 482 . 1 1 130 130 SER H H 1 9.164 0.017 . 1 . . . . 130 SER H . 19744 1 483 . 1 1 130 130 SER CA C 13 56.662 0.012 . 1 . . . . 130 SER CA . 19744 1 484 . 1 1 130 130 SER CB C 13 68.538 0.000 . 1 . . . . 130 SER CB . 19744 1 485 . 1 1 130 130 SER N N 15 126.329 0.142 . 1 . . . . 130 SER N . 19744 1 486 . 1 1 131 131 ALA H H 1 8.790 0.010 . 1 . . . . 131 ALA H . 19744 1 487 . 1 1 131 131 ALA CA C 13 53.714 0.000 . 1 . . . . 131 ALA CA . 19744 1 488 . 1 1 131 131 ALA CB C 13 18.509 0.250 . 1 . . . . 131 ALA CB . 19744 1 489 . 1 1 131 131 ALA N N 15 120.094 0.090 . 1 . . . . 131 ALA N . 19744 1 490 . 1 1 132 132 ARG H H 1 8.632 0.010 . 1 . . . . 132 ARG H . 19744 1 491 . 1 1 132 132 ARG CA C 13 55.126 0.000 . 1 . . . . 132 ARG CA . 19744 1 492 . 1 1 132 132 ARG CB C 13 31.316 0.000 . 1 . . . . 132 ARG CB . 19744 1 493 . 1 1 132 132 ARG N N 15 117.225 0.030 . 1 . . . . 132 ARG N . 19744 1 494 . 1 1 133 133 THR H H 1 7.801 0.014 . 1 . . . . 133 THR H . 19744 1 495 . 1 1 133 133 THR CA C 13 61.671 0.030 . 1 . . . . 133 THR CA . 19744 1 496 . 1 1 133 133 THR CB C 13 69.691 0.000 . 1 . . . . 133 THR CB . 19744 1 497 . 1 1 133 133 THR N N 15 121.928 0.000 . 1 . . . . 133 THR N . 19744 1 498 . 1 1 134 134 ASN H H 1 8.193 0.012 . 1 . . . . 134 ASN H . 19744 1 499 . 1 1 134 134 ASN CA C 13 49.865 0.025 . 1 . . . . 134 ASN CA . 19744 1 500 . 1 1 134 134 ASN CB C 13 39.796 0.000 . 1 . . . . 134 ASN CB . 19744 1 501 . 1 1 134 134 ASN N N 15 120.994 0.009 . 1 . . . . 134 ASN N . 19744 1 502 . 1 1 135 135 ALA H H 1 8.484 0.011 . 1 . . . . 135 ALA H . 19744 1 503 . 1 1 135 135 ALA CA C 13 55.446 0.000 . 1 . . . . 135 ALA CA . 19744 1 504 . 1 1 135 135 ALA CB C 13 18.897 0.000 . 1 . . . . 135 ALA CB . 19744 1 505 . 1 1 135 135 ALA N N 15 121.656 0.072 . 1 . . . . 135 ALA N . 19744 1 506 . 1 1 136 136 GLU H H 1 8.564 0.016 . 1 . . . . 136 GLU H . 19744 1 507 . 1 1 136 136 GLU CA C 13 57.749 0.030 . 1 . . . . 136 GLU CA . 19744 1 508 . 1 1 136 136 GLU CB C 13 28.481 0.231 . 1 . . . . 136 GLU CB . 19744 1 509 . 1 1 136 136 GLU N N 15 119.129 0.092 . 1 . . . . 136 GLU N . 19744 1 510 . 1 1 137 137 GLY H H 1 8.884 0.017 . 1 . . . . 137 GLY H . 19744 1 511 . 1 1 137 137 GLY CA C 13 47.402 0.320 . 1 . . . . 137 GLY CA . 19744 1 512 . 1 1 137 137 GLY N N 15 110.504 0.085 . 1 . . . . 137 GLY N . 19744 1 513 . 1 1 138 138 ALA H H 1 8.676 0.008 . 1 . . . . 138 ALA H . 19744 1 514 . 1 1 138 138 ALA CA C 13 55.725 0.000 . 1 . . . . 138 ALA CA . 19744 1 515 . 1 1 138 138 ALA CB C 13 17.596 0.000 . 1 . . . . 138 ALA CB . 19744 1 516 . 1 1 138 138 ALA N N 15 123.387 0.103 . 1 . . . . 138 ALA N . 19744 1 517 . 1 1 139 139 ARG H H 1 8.258 0.007 . 1 . . . . 139 ARG H . 19744 1 518 . 1 1 139 139 ARG CA C 13 59.810 0.000 . 1 . . . . 139 ARG CA . 19744 1 519 . 1 1 139 139 ARG CB C 13 29.631 0.250 . 1 . . . . 139 ARG CB . 19744 1 520 . 1 1 139 139 ARG N N 15 117.557 0.111 . 1 . . . . 139 ARG N . 19744 1 521 . 1 1 140 140 GLN H H 1 8.301 0.022 . 1 . . . . 140 GLN H . 19744 1 522 . 1 1 140 140 GLN CA C 13 59.419 0.005 . 1 . . . . 140 GLN CA . 19744 1 523 . 1 1 140 140 GLN CB C 13 30.647 0.250 . 1 . . . . 140 GLN CB . 19744 1 524 . 1 1 140 140 GLN N N 15 119.432 0.046 . 1 . . . . 140 GLN N . 19744 1 525 . 1 1 141 141 MET H H 1 8.320 0.010 . 1 . . . . 141 MET H . 19744 1 526 . 1 1 141 141 MET CA C 13 56.915 0.000 . 1 . . . . 141 MET CA . 19744 1 527 . 1 1 141 141 MET CB C 13 30.403 0.248 . 1 . . . . 141 MET CB . 19744 1 528 . 1 1 141 141 MET N N 15 117.767 0.112 . 1 . . . . 141 MET N . 19744 1 529 . 1 1 142 142 ILE H H 1 8.376 0.013 . 1 . . . . 142 ILE H . 19744 1 530 . 1 1 142 142 ILE CA C 13 66.530 0.042 . 1 . . . . 142 ILE CA . 19744 1 531 . 1 1 142 142 ILE CB C 13 37.876 0.109 . 1 . . . . 142 ILE CB . 19744 1 532 . 1 1 142 142 ILE N N 15 119.428 0.069 . 1 . . . . 142 ILE N . 19744 1 533 . 1 1 143 143 ALA H H 1 7.678 0.012 . 1 . . . . 143 ALA H . 19744 1 534 . 1 1 143 143 ALA CA C 13 55.220 0.000 . 1 . . . . 143 ALA CA . 19744 1 535 . 1 1 143 143 ALA CB C 13 17.370 0.000 . 1 . . . . 143 ALA CB . 19744 1 536 . 1 1 143 143 ALA N N 15 120.554 0.024 . 1 . . . . 143 ALA N . 19744 1 537 . 1 1 144 144 ILE H H 1 7.939 0.011 . 1 . . . . 144 ILE H . 19744 1 538 . 1 1 144 144 ILE CA C 13 65.949 0.280 . 1 . . . . 144 ILE CA . 19744 1 539 . 1 1 144 144 ILE CB C 13 38.201 0.000 . 1 . . . . 144 ILE CB . 19744 1 540 . 1 1 144 144 ILE N N 15 120.068 0.113 . 1 . . . . 144 ILE N . 19744 1 541 . 1 1 145 145 LEU H H 1 8.378 0.011 . 1 . . . . 145 LEU H . 19744 1 542 . 1 1 145 145 LEU CA C 13 58.582 0.000 . 1 . . . . 145 LEU CA . 19744 1 543 . 1 1 145 145 LEU CB C 13 39.460 0.000 . 1 . . . . 145 LEU CB . 19744 1 544 . 1 1 145 145 LEU N N 15 119.974 0.089 . 1 . . . . 145 LEU N . 19744 1 545 . 1 1 146 146 GLU H H 1 8.655 0.015 . 1 . . . . 146 GLU H . 19744 1 546 . 1 1 146 146 GLU CA C 13 59.333 0.047 . 1 . . . . 146 GLU CA . 19744 1 547 . 1 1 146 146 GLU CB C 13 28.627 0.000 . 1 . . . . 146 GLU CB . 19744 1 548 . 1 1 146 146 GLU N N 15 118.251 0.216 . 1 . . . . 146 GLU N . 19744 1 549 . 1 1 147 147 LYS H H 1 7.772 0.010 . 1 . . . . 147 LYS H . 19744 1 550 . 1 1 147 147 LYS CA C 13 59.123 0.001 . 1 . . . . 147 LYS CA . 19744 1 551 . 1 1 147 147 LYS CB C 13 32.040 0.000 . 1 . . . . 147 LYS CB . 19744 1 552 . 1 1 147 147 LYS N N 15 122.668 0.028 . 1 . . . . 147 LYS N . 19744 1 553 . 1 1 148 148 HIS H H 1 7.369 0.010 . 1 . . . . 148 HIS H . 19744 1 554 . 1 1 148 148 HIS CA C 13 56.928 0.278 . 1 . . . . 148 HIS CA . 19744 1 555 . 1 1 148 148 HIS CB C 13 31.278 0.268 . 1 . . . . 148 HIS CB . 19744 1 556 . 1 1 148 148 HIS N N 15 115.837 0.024 . 1 . . . . 148 HIS N . 19744 1 557 . 1 1 149 149 GLY H H 1 7.937 0.016 . 1 . . . . 149 GLY H . 19744 1 558 . 1 1 149 149 GLY CA C 13 46.403 0.264 . 1 . . . . 149 GLY CA . 19744 1 559 . 1 1 149 149 GLY N N 15 107.815 0.099 . 1 . . . . 149 GLY N . 19744 1 560 . 1 1 150 150 LEU H H 1 8.163 0.011 . 1 . . . . 150 LEU H . 19744 1 561 . 1 1 150 150 LEU CA C 13 53.091 0.016 . 1 . . . . 150 LEU CA . 19744 1 562 . 1 1 150 150 LEU CB C 13 43.790 0.000 . 1 . . . . 150 LEU CB . 19744 1 563 . 1 1 150 150 LEU N N 15 122.098 0.272 . 1 . . . . 150 LEU N . 19744 1 564 . 1 1 151 151 SER H H 1 8.456 0.010 . 1 . . . . 151 SER H . 19744 1 565 . 1 1 151 151 SER CA C 13 57.575 0.248 . 1 . . . . 151 SER CA . 19744 1 566 . 1 1 151 151 SER CB C 13 66.562 0.303 . 1 . . . . 151 SER CB . 19744 1 567 . 1 1 151 151 SER N N 15 111.856 0.092 . 1 . . . . 151 SER N . 19744 1 568 . 1 1 152 152 GLY H H 1 8.588 0.016 . 1 . . . . 152 GLY H . 19744 1 569 . 1 1 152 152 GLY CA C 13 46.045 0.285 . 1 . . . . 152 GLY CA . 19744 1 570 . 1 1 152 152 GLY N N 15 105.043 0.048 . 1 . . . . 152 GLY N . 19744 1 571 . 1 1 153 153 SER H H 1 8.365 0.015 . 1 . . . . 153 SER H . 19744 1 572 . 1 1 153 153 SER CA C 13 57.528 0.029 . 1 . . . . 153 SER CA . 19744 1 573 . 1 1 153 153 SER CB C 13 65.427 0.259 . 1 . . . . 153 SER CB . 19744 1 574 . 1 1 153 153 SER N N 15 113.313 0.103 . 1 . . . . 153 SER N . 19744 1 575 . 1 1 154 154 VAL H H 1 8.545 0.013 . 1 . . . . 154 VAL H . 19744 1 576 . 1 1 154 154 VAL CA C 13 61.690 0.244 . 1 . . . . 154 VAL CA . 19744 1 577 . 1 1 154 154 VAL CB C 13 34.060 0.269 . 1 . . . . 154 VAL CB . 19744 1 578 . 1 1 154 154 VAL N N 15 120.027 0.150 . 1 . . . . 154 VAL N . 19744 1 579 . 1 1 155 155 VAL H H 1 9.247 0.009 . 1 . . . . 155 VAL H . 19744 1 580 . 1 1 155 155 VAL CA C 13 60.562 0.034 . 1 . . . . 155 VAL CA . 19744 1 581 . 1 1 155 155 VAL CB C 13 34.785 0.000 . 1 . . . . 155 VAL CB . 19744 1 582 . 1 1 155 155 VAL N N 15 129.131 0.097 . 1 . . . . 155 VAL N . 19744 1 583 . 1 1 156 156 ARG H H 1 8.802 0.011 . 1 . . . . 156 ARG H . 19744 1 584 . 1 1 156 156 ARG CA C 13 56.925 0.000 . 1 . . . . 156 ARG CA . 19744 1 585 . 1 1 156 156 ARG CB C 13 29.805 0.000 . 1 . . . . 156 ARG CB . 19744 1 586 . 1 1 156 156 ARG N N 15 127.134 0.094 . 1 . . . . 156 ARG N . 19744 1 587 . 1 1 157 157 LEU H H 1 8.154 0.019 . 1 . . . . 157 LEU H . 19744 1 588 . 1 1 157 157 LEU CA C 13 54.277 0.046 . 1 . . . . 157 LEU CA . 19744 1 589 . 1 1 157 157 LEU CB C 13 44.621 0.000 . 1 . . . . 157 LEU CB . 19744 1 590 . 1 1 157 157 LEU N N 15 121.440 0.080 . 1 . . . . 157 LEU N . 19744 1 591 . 1 1 158 158 GLU H H 1 10.667 0.012 . 1 . . . . 158 GLU H . 19744 1 592 . 1 1 158 158 GLU CA C 13 57.396 0.000 . 1 . . . . 158 GLU CA . 19744 1 593 . 1 1 158 158 GLU CB C 13 33.186 0.000 . 1 . . . . 158 GLU CB . 19744 1 594 . 1 1 158 158 GLU N N 15 120.332 0.070 . 1 . . . . 158 GLU N . 19744 1 595 . 1 1 159 159 LYS H H 1 9.594 0.013 . 1 . . . . 159 LYS H . 19744 1 596 . 1 1 159 159 LYS CA C 13 57.325 0.272 . 1 . . . . 159 LYS CA . 19744 1 597 . 1 1 159 159 LYS CB C 13 34.470 0.230 . 1 . . . . 159 LYS CB . 19744 1 598 . 1 1 159 159 LYS N N 15 118.449 0.105 . 1 . . . . 159 LYS N . 19744 1 599 . 1 1 160 160 VAL H H 1 6.990 0.012 . 1 . . . . 160 VAL H . 19744 1 600 . 1 1 160 160 VAL CA C 13 59.505 0.000 . 1 . . . . 160 VAL CA . 19744 1 601 . 1 1 160 160 VAL CB C 13 35.248 0.000 . 1 . . . . 160 VAL CB . 19744 1 602 . 1 1 160 160 VAL N N 15 109.835 0.099 . 1 . . . . 160 VAL N . 19744 1 603 . 1 1 161 161 LEU H H 1 8.083 0.011 . 1 . . . . 161 LEU H . 19744 1 604 . 1 1 161 161 LEU CA C 13 57.727 0.000 . 1 . . . . 161 LEU CA . 19744 1 605 . 1 1 161 161 LEU CB C 13 41.475 0.000 . 1 . . . . 161 LEU CB . 19744 1 606 . 1 1 161 161 LEU N N 15 120.581 0.020 . 1 . . . . 161 LEU N . 19744 1 607 . 1 1 162 162 HIS H H 1 7.061 0.000 . 1 . . . . 162 HIS H . 19744 1 608 . 1 1 162 162 HIS CA C 13 51.998 0.008 . 1 . . . . 162 HIS CA . 19744 1 609 . 1 1 162 162 HIS CB C 13 33.451 0.250 . 1 . . . . 162 HIS CB . 19744 1 610 . 1 1 162 162 HIS N N 15 105.893 0.000 . 1 . . . . 162 HIS N . 19744 1 611 . 1 1 163 163 LEU H H 1 10.232 0.014 . 1 . . . . 163 LEU H . 19744 1 612 . 1 1 163 163 LEU CA C 13 59.725 0.321 . 1 . . . . 163 LEU CA . 19744 1 613 . 1 1 163 163 LEU CB C 13 44.837 0.000 . 1 . . . . 163 LEU CB . 19744 1 614 . 1 1 163 163 LEU N N 15 124.061 0.103 . 1 . . . . 163 LEU N . 19744 1 615 . 1 1 164 164 LYS H H 1 7.266 0.008 . 1 . . . . 164 LYS H . 19744 1 616 . 1 1 164 164 LYS CA C 13 58.925 0.000 . 1 . . . . 164 LYS CA . 19744 1 617 . 1 1 164 164 LYS CB C 13 29.319 0.250 . 1 . . . . 164 LYS CB . 19744 1 618 . 1 1 164 164 LYS N N 15 107.043 0.088 . 1 . . . . 164 LYS N . 19744 1 619 . 1 1 165 165 THR H H 1 8.159 0.019 . 1 . . . . 165 THR H . 19744 1 620 . 1 1 165 165 THR CA C 13 67.040 0.011 . 1 . . . . 165 THR CA . 19744 1 621 . 1 1 165 165 THR CB C 13 69.494 0.247 . 1 . . . . 165 THR CB . 19744 1 622 . 1 1 165 165 THR N N 15 116.558 0.053 . 1 . . . . 165 THR N . 19744 1 623 . 1 1 166 166 GLY H H 1 7.380 0.013 . 1 . . . . 166 GLY H . 19744 1 624 . 1 1 166 166 GLY CA C 13 45.389 0.019 . 1 . . . . 166 GLY CA . 19744 1 625 . 1 1 166 166 GLY N N 15 104.527 0.052 . 1 . . . . 166 GLY N . 19744 1 626 . 1 1 167 167 LEU H H 1 6.492 0.009 . 1 . . . . 167 LEU H . 19744 1 627 . 1 1 167 167 LEU CA C 13 53.494 0.009 . 1 . . . . 167 LEU CA . 19744 1 628 . 1 1 167 167 LEU CB C 13 49.632 0.000 . 1 . . . . 167 LEU CB . 19744 1 629 . 1 1 167 167 LEU N N 15 120.644 0.011 . 1 . . . . 167 LEU N . 19744 1 630 . 1 1 168 168 ALA H H 1 8.038 0.019 . 1 . . . . 168 ALA H . 19744 1 631 . 1 1 168 168 ALA CA C 13 52.861 0.249 . 1 . . . . 168 ALA CA . 19744 1 632 . 1 1 168 168 ALA CB C 13 23.580 0.000 . 1 . . . . 168 ALA CB . 19744 1 633 . 1 1 168 168 ALA N N 15 119.039 0.150 . 1 . . . . 168 ALA N . 19744 1 634 . 1 1 169 169 TYR H H 1 10.038 0.009 . 1 . . . . 169 TYR H . 19744 1 635 . 1 1 169 169 TYR CA C 13 57.443 0.018 . 1 . . . . 169 TYR CA . 19744 1 636 . 1 1 169 169 TYR CB C 13 37.675 0.400 . 1 . . . . 169 TYR CB . 19744 1 637 . 1 1 169 169 TYR N N 15 123.896 0.007 . 1 . . . . 169 TYR N . 19744 1 638 . 1 1 170 170 LEU H H 1 8.628 0.013 . 1 . . . . 170 LEU H . 19744 1 639 . 1 1 170 170 LEU CA C 13 52.684 0.000 . 1 . . . . 170 LEU CA . 19744 1 640 . 1 1 170 170 LEU CB C 13 40.355 0.000 . 1 . . . . 170 LEU CB . 19744 1 641 . 1 1 170 170 LEU N N 15 129.858 0.072 . 1 . . . . 170 LEU N . 19744 1 642 . 1 1 171 171 GLU CA C 13 58.012 0.000 . 1 . . . . 171 GLU CA . 19744 1 643 . 1 1 171 171 GLU CB C 13 28.020 0.000 . 1 . . . . 171 GLU CB . 19744 1 644 . 1 1 172 172 HIS H H 1 8.657 0.013 . 1 . . . . 172 HIS H . 19744 1 645 . 1 1 172 172 HIS CA C 13 55.710 0.038 . 1 . . . . 172 HIS CA . 19744 1 646 . 1 1 172 172 HIS CB C 13 26.225 0.331 . 1 . . . . 172 HIS CB . 19744 1 647 . 1 1 172 172 HIS N N 15 111.723 0.011 . 1 . . . . 172 HIS N . 19744 1 648 . 1 1 173 173 ASN H H 1 8.131 0.011 . 1 . . . . 173 ASN H . 19744 1 649 . 1 1 173 173 ASN CA C 13 54.975 0.000 . 1 . . . . 173 ASN CA . 19744 1 650 . 1 1 173 173 ASN CB C 13 40.566 0.000 . 1 . . . . 173 ASN CB . 19744 1 651 . 1 1 173 173 ASN N N 15 108.880 0.064 . 1 . . . . 173 ASN N . 19744 1 652 . 1 1 174 174 ASN H H 1 7.738 0.028 . 1 . . . . 174 ASN H . 19744 1 653 . 1 1 174 174 ASN CA C 13 53.553 0.000 . 1 . . . . 174 ASN CA . 19744 1 654 . 1 1 174 174 ASN CB C 13 39.928 0.250 . 1 . . . . 174 ASN CB . 19744 1 655 . 1 1 174 174 ASN N N 15 119.327 0.205 . 1 . . . . 174 ASN N . 19744 1 656 . 1 1 175 175 LEU H H 1 8.804 0.009 . 1 . . . . 175 LEU H . 19744 1 657 . 1 1 175 175 LEU CA C 13 52.816 0.000 . 1 . . . . 175 LEU CA . 19744 1 658 . 1 1 175 175 LEU CB C 13 47.876 0.000 . 1 . . . . 175 LEU CB . 19744 1 659 . 1 1 175 175 LEU N N 15 128.508 0.095 . 1 . . . . 175 LEU N . 19744 1 660 . 1 1 176 176 LEU H H 1 9.354 0.014 . 1 . . . . 176 LEU H . 19744 1 661 . 1 1 176 176 LEU CA C 13 54.292 0.000 . 1 . . . . 176 LEU CA . 19744 1 662 . 1 1 176 176 LEU CB C 13 41.420 0.000 . 1 . . . . 176 LEU CB . 19744 1 663 . 1 1 176 176 LEU N N 15 126.739 0.064 . 1 . . . . 176 LEU N . 19744 1 664 . 1 1 177 177 ALA H H 1 8.097 0.024 . 1 . . . . 177 ALA H . 19744 1 665 . 1 1 177 177 ALA CA C 13 51.017 0.315 . 1 . . . . 177 ALA CA . 19744 1 666 . 1 1 177 177 ALA CB C 13 23.427 0.400 . 1 . . . . 177 ALA CB . 19744 1 667 . 1 1 177 177 ALA N N 15 120.832 0.149 . 1 . . . . 177 ALA N . 19744 1 668 . 1 1 178 178 ALA H H 1 8.618 0.016 . 1 . . . . 178 ALA H . 19744 1 669 . 1 1 178 178 ALA CA C 13 49.266 0.000 . 1 . . . . 178 ALA CA . 19744 1 670 . 1 1 178 178 ALA CB C 13 23.522 0.000 . 1 . . . . 178 ALA CB . 19744 1 671 . 1 1 178 178 ALA N N 15 122.010 0.082 . 1 . . . . 178 ALA N . 19744 1 672 . 1 1 179 179 GLY H H 1 8.908 0.017 . 1 . . . . 179 GLY H . 19744 1 673 . 1 1 179 179 GLY CA C 13 47.496 0.000 . 1 . . . . 179 GLY CA . 19744 1 674 . 1 1 179 179 GLY N N 15 108.778 0.074 . 1 . . . . 179 GLY N . 19744 1 675 . 1 1 180 180 GLU H H 1 9.145 0.018 . 1 . . . . 180 GLU H . 19744 1 676 . 1 1 180 180 GLU CA C 13 57.395 0.000 . 1 . . . . 180 GLU CA . 19744 1 677 . 1 1 180 180 GLU CB C 13 29.506 0.000 . 1 . . . . 180 GLU CB . 19744 1 678 . 1 1 180 180 GLU N N 15 124.948 0.074 . 1 . . . . 180 GLU N . 19744 1 679 . 1 1 181 181 PHE H H 1 7.378 0.013 . 1 . . . . 181 PHE H . 19744 1 680 . 1 1 181 181 PHE CA C 13 60.108 0.000 . 1 . . . . 181 PHE CA . 19744 1 681 . 1 1 181 181 PHE CB C 13 40.748 0.236 . 1 . . . . 181 PHE CB . 19744 1 682 . 1 1 181 181 PHE N N 15 116.911 0.086 . 1 . . . . 181 PHE N . 19744 1 683 . 1 1 182 182 VAL H H 1 6.947 0.008 . 1 . . . . 182 VAL H . 19744 1 684 . 1 1 182 182 VAL CA C 13 66.459 0.281 . 1 . . . . 182 VAL CA . 19744 1 685 . 1 1 182 182 VAL CB C 13 32.041 0.224 . 1 . . . . 182 VAL CB . 19744 1 686 . 1 1 182 182 VAL N N 15 114.396 0.092 . 1 . . . . 182 VAL N . 19744 1 687 . 1 1 183 183 SER H H 1 7.730 0.014 . 1 . . . . 183 SER H . 19744 1 688 . 1 1 183 183 SER CA C 13 57.054 0.000 . 1 . . . . 183 SER CA . 19744 1 689 . 1 1 183 183 SER CB C 13 63.848 0.000 . 1 . . . . 183 SER CB . 19744 1 690 . 1 1 183 183 SER N N 15 109.349 0.068 . 1 . . . . 183 SER N . 19744 1 691 . 1 1 184 184 LYS H H 1 7.279 0.010 . 1 . . . . 184 LYS H . 19744 1 692 . 1 1 184 184 LYS CA C 13 55.151 0.000 . 1 . . . . 184 LYS CA . 19744 1 693 . 1 1 184 184 LYS CB C 13 31.225 0.000 . 1 . . . . 184 LYS CB . 19744 1 694 . 1 1 184 184 LYS N N 15 123.734 0.000 . 1 . . . . 184 LYS N . 19744 1 695 . 1 1 185 185 PRO CA C 13 65.322 0.022 . 1 . . . . 185 PRO CA . 19744 1 696 . 1 1 185 185 PRO CB C 13 31.886 0.000 . 1 . . . . 185 PRO CB . 19744 1 697 . 1 1 186 186 GLU H H 1 10.437 0.013 . 1 . . . . 186 GLU H . 19744 1 698 . 1 1 186 186 GLU CA C 13 59.606 0.000 . 1 . . . . 186 GLU CA . 19744 1 699 . 1 1 186 186 GLU CB C 13 28.078 0.000 . 1 . . . . 186 GLU CB . 19744 1 700 . 1 1 186 186 GLU N N 15 118.094 0.042 . 1 . . . . 186 GLU N . 19744 1 701 . 1 1 187 187 PHE H H 1 7.279 0.030 . 1 . . . . 187 PHE H . 19744 1 702 . 1 1 187 187 PHE CA C 13 55.865 0.025 . 1 . . . . 187 PHE CA . 19744 1 703 . 1 1 187 187 PHE CB C 13 38.634 0.000 . 1 . . . . 187 PHE CB . 19744 1 704 . 1 1 187 187 PHE N N 15 115.456 0.086 . 1 . . . . 187 PHE N . 19744 1 705 . 1 1 188 188 GLN H H 1 7.247 0.006 . 1 . . . . 188 GLN H . 19744 1 706 . 1 1 188 188 GLN CA C 13 58.158 0.031 . 1 . . . . 188 GLN CA . 19744 1 707 . 1 1 188 188 GLN CB C 13 28.812 0.000 . 1 . . . . 188 GLN CB . 19744 1 708 . 1 1 188 188 GLN N N 15 115.132 0.080 . 1 . . . . 188 GLN N . 19744 1 709 . 1 1 189 189 ASP H H 1 8.651 0.013 . 1 . . . . 189 ASP H . 19744 1 710 . 1 1 189 189 ASP CA C 13 54.989 0.232 . 1 . . . . 189 ASP CA . 19744 1 711 . 1 1 189 189 ASP CB C 13 40.309 0.000 . 1 . . . . 189 ASP CB . 19744 1 712 . 1 1 189 189 ASP N N 15 117.239 0.060 . 1 . . . . 189 ASP N . 19744 1 713 . 1 1 190 190 PHE H H 1 7.630 0.013 . 1 . . . . 190 PHE H . 19744 1 714 . 1 1 190 190 PHE CA C 13 58.550 0.010 . 1 . . . . 190 PHE CA . 19744 1 715 . 1 1 190 190 PHE CB C 13 40.277 0.250 . 1 . . . . 190 PHE CB . 19744 1 716 . 1 1 190 190 PHE N N 15 118.786 0.040 . 1 . . . . 190 PHE N . 19744 1 717 . 1 1 191 191 ASN H H 1 8.897 0.008 . 1 . . . . 191 ASN H . 19744 1 718 . 1 1 191 191 ASN CA C 13 53.022 0.017 . 1 . . . . 191 ASN CA . 19744 1 719 . 1 1 191 191 ASN CB C 13 37.370 0.250 . 1 . . . . 191 ASN CB . 19744 1 720 . 1 1 191 191 ASN N N 15 119.064 0.090 . 1 . . . . 191 ASN N . 19744 1 721 . 1 1 192 192 ILE H H 1 8.131 0.016 . 1 . . . . 192 ILE H . 19744 1 722 . 1 1 192 192 ILE CA C 13 61.919 0.026 . 1 . . . . 192 ILE CA . 19744 1 723 . 1 1 192 192 ILE CB C 13 38.286 0.000 . 1 . . . . 192 ILE CB . 19744 1 724 . 1 1 192 192 ILE N N 15 126.528 0.078 . 1 . . . . 192 ILE N . 19744 1 725 . 1 1 193 193 ILE H H 1 9.526 0.009 . 1 . . . . 193 ILE H . 19744 1 726 . 1 1 193 193 ILE CA C 13 59.861 0.005 . 1 . . . . 193 ILE CA . 19744 1 727 . 1 1 193 193 ILE CB C 13 37.330 0.250 . 1 . . . . 193 ILE CB . 19744 1 728 . 1 1 193 193 ILE N N 15 106.130 0.015 . 1 . . . . 193 ILE N . 19744 1 729 . 1 1 194 194 GLU H H 1 8.337 0.012 . 1 . . . . 194 GLU H . 19744 1 730 . 1 1 194 194 GLU CA C 13 56.166 0.034 . 1 . . . . 194 GLU CA . 19744 1 731 . 1 1 194 194 GLU CB C 13 29.719 0.000 . 1 . . . . 194 GLU CB . 19744 1 732 . 1 1 194 194 GLU N N 15 126.339 0.100 . 1 . . . . 194 GLU N . 19744 1 733 . 1 1 195 195 ILE H H 1 8.574 0.014 . 1 . . . . 195 ILE H . 19744 1 734 . 1 1 195 195 ILE CA C 13 55.111 0.000 . 1 . . . . 195 ILE CA . 19744 1 735 . 1 1 195 195 ILE CB C 13 37.072 0.000 . 1 . . . . 195 ILE CB . 19744 1 736 . 1 1 195 195 ILE N N 15 130.401 0.105 . 1 . . . . 195 ILE N . 19744 1 737 . 1 1 196 196 PRO CA C 13 62.468 0.010 . 1 . . . . 196 PRO CA . 19744 1 738 . 1 1 196 196 PRO CB C 13 32.477 0.250 . 1 . . . . 196 PRO CB . 19744 1 739 . 1 1 197 197 GLU H H 1 8.906 0.011 . 1 . . . . 197 GLU H . 19744 1 740 . 1 1 197 197 GLU CA C 13 60.324 0.000 . 1 . . . . 197 GLU CA . 19744 1 741 . 1 1 197 197 GLU CB C 13 29.510 0.000 . 1 . . . . 197 GLU CB . 19744 1 742 . 1 1 197 197 GLU N N 15 123.268 0.102 . 1 . . . . 197 GLU N . 19744 1 743 . 1 1 198 198 GLU H H 1 9.779 0.013 . 1 . . . . 198 GLU H . 19744 1 744 . 1 1 198 198 GLU CA C 13 58.925 0.025 . 1 . . . . 198 GLU CA . 19744 1 745 . 1 1 198 198 GLU CB C 13 28.801 0.000 . 1 . . . . 198 GLU CB . 19744 1 746 . 1 1 198 198 GLU N N 15 117.814 0.077 . 1 . . . . 198 GLU N . 19744 1 747 . 1 1 199 199 GLU H H 1 8.072 0.028 . 1 . . . . 199 GLU H . 19744 1 748 . 1 1 199 199 GLU CA C 13 55.032 0.018 . 1 . . . . 199 GLU CA . 19744 1 749 . 1 1 199 199 GLU CB C 13 30.581 0.268 . 1 . . . . 199 GLU CB . 19744 1 750 . 1 1 199 199 GLU N N 15 118.354 0.197 . 1 . . . . 199 GLU N . 19744 1 751 . 1 1 200 200 SER H H 1 7.307 0.044 . 1 . . . . 200 SER H . 19744 1 752 . 1 1 200 200 SER CA C 13 63.129 0.000 . 1 . . . . 200 SER CA . 19744 1 753 . 1 1 200 200 SER CB C 13 62.260 0.236 . 1 . . . . 200 SER CB . 19744 1 754 . 1 1 200 200 SER N N 15 113.698 0.084 . 1 . . . . 200 SER N . 19744 1 755 . 1 1 201 201 TYR H H 1 8.516 0.016 . 1 . . . . 201 TYR H . 19744 1 756 . 1 1 201 201 TYR CA C 13 60.028 0.000 . 1 . . . . 201 TYR CA . 19744 1 757 . 1 1 201 201 TYR CB C 13 39.384 0.000 . 1 . . . . 201 TYR CB . 19744 1 758 . 1 1 201 201 TYR N N 15 123.795 0.025 . 1 . . . . 201 TYR N . 19744 1 759 . 1 1 202 202 ALA H H 1 7.822 0.010 . 1 . . . . 202 ALA H . 19744 1 760 . 1 1 202 202 ALA CA C 13 52.395 0.188 . 1 . . . . 202 ALA CA . 19744 1 761 . 1 1 202 202 ALA CB C 13 17.132 0.000 . 1 . . . . 202 ALA CB . 19744 1 762 . 1 1 202 202 ALA N N 15 117.725 0.083 . 1 . . . . 202 ALA N . 19744 1 763 . 1 1 203 203 ALA H H 1 7.132 0.012 . 1 . . . . 203 ALA H . 19744 1 764 . 1 1 203 203 ALA CA C 13 53.415 0.023 . 1 . . . . 203 ALA CA . 19744 1 765 . 1 1 203 203 ALA CB C 13 18.709 0.251 . 1 . . . . 203 ALA CB . 19744 1 766 . 1 1 203 203 ALA N N 15 115.534 0.101 . 1 . . . . 203 ALA N . 19744 1 767 . 1 1 204 204 ASN H H 1 6.579 0.010 . 1 . . . . 204 ASN H . 19744 1 768 . 1 1 204 204 ASN CA C 13 53.283 0.000 . 1 . . . . 204 ASN CA . 19744 1 769 . 1 1 204 204 ASN CB C 13 39.537 0.250 . 1 . . . . 204 ASN CB . 19744 1 770 . 1 1 204 204 ASN N N 15 109.815 0.264 . 1 . . . . 204 ASN N . 19744 1 771 . 1 1 205 205 CYS H H 1 6.774 0.010 . 1 . . . . 205 CYS H . 19744 1 772 . 1 1 205 205 CYS CA C 13 57.636 0.032 . 1 . . . . 205 CYS CA . 19744 1 773 . 1 1 205 205 CYS CB C 13 32.847 0.236 . 1 . . . . 205 CYS CB . 19744 1 774 . 1 1 205 205 CYS N N 15 118.653 0.085 . 1 . . . . 205 CYS N . 19744 1 775 . 1 1 206 206 ILE H H 1 8.288 0.008 . 1 . . . . 206 ILE H . 19744 1 776 . 1 1 206 206 ILE CA C 13 58.184 0.061 . 1 . . . . 206 ILE CA . 19744 1 777 . 1 1 206 206 ILE CB C 13 41.429 0.236 . 1 . . . . 206 ILE CB . 19744 1 778 . 1 1 206 206 ILE N N 15 107.504 0.082 . 1 . . . . 206 ILE N . 19744 1 779 . 1 1 207 207 TRP H H 1 8.731 0.014 . 1 . . . . 207 TRP H . 19744 1 780 . 1 1 207 207 TRP HE1 H 1 10.626 0.000 . 1 . . . . 207 TRP HE1 . 19744 1 781 . 1 1 207 207 TRP CA C 13 56.840 0.031 . 1 . . . . 207 TRP CA . 19744 1 782 . 1 1 207 207 TRP CB C 13 31.020 0.000 . 1 . . . . 207 TRP CB . 19744 1 783 . 1 1 207 207 TRP N N 15 124.360 0.000 . 1 . . . . 207 TRP N . 19744 1 784 . 1 1 207 207 TRP NE1 N 15 124.632 0.107 . 1 . . . . 207 TRP NE1 . 19744 1 785 . 1 1 208 208 VAL H H 1 9.059 0.015 . 1 . . . . 208 VAL H . 19744 1 786 . 1 1 208 208 VAL CA C 13 62.178 0.000 . 1 . . . . 208 VAL CA . 19744 1 787 . 1 1 208 208 VAL CB C 13 33.850 0.000 . 1 . . . . 208 VAL CB . 19744 1 788 . 1 1 208 208 VAL N N 15 127.160 0.076 . 1 . . . . 208 VAL N . 19744 1 789 . 1 1 210 210 GLU CA C 13 59.440 0.346 . 1 . . . . 210 GLU CA . 19744 1 790 . 1 1 210 210 GLU CB C 13 26.146 0.420 . 1 . . . . 210 GLU CB . 19744 1 791 . 1 1 211 211 ARG H H 1 7.241 0.014 . 1 . . . . 211 ARG H . 19744 1 792 . 1 1 211 211 ARG CA C 13 55.642 0.335 . 1 . . . . 211 ARG CA . 19744 1 793 . 1 1 211 211 ARG CB C 13 32.195 0.000 . 1 . . . . 211 ARG CB . 19744 1 794 . 1 1 211 211 ARG N N 15 120.412 0.007 . 1 . . . . 211 ARG N . 19744 1 795 . 1 1 212 212 VAL H H 1 8.681 0.009 . 1 . . . . 212 VAL H . 19744 1 796 . 1 1 212 212 VAL CA C 13 60.536 0.227 . 1 . . . . 212 VAL CA . 19744 1 797 . 1 1 212 212 VAL CB C 13 34.519 0.000 . 1 . . . . 212 VAL CB . 19744 1 798 . 1 1 212 212 VAL N N 15 120.464 0.000 . 1 . . . . 212 VAL N . 19744 1 799 . 1 1 213 213 ILE H H 1 8.792 0.010 . 1 . . . . 213 ILE H . 19744 1 800 . 1 1 213 213 ILE CA C 13 59.980 0.236 . 1 . . . . 213 ILE CA . 19744 1 801 . 1 1 213 213 ILE CB C 13 37.826 0.250 . 1 . . . . 213 ILE CB . 19744 1 802 . 1 1 213 213 ILE N N 15 127.959 0.065 . 1 . . . . 213 ILE N . 19744 1 803 . 1 1 214 214 MET H H 1 9.077 0.009 . 1 . . . . 214 MET H . 19744 1 804 . 1 1 214 214 MET CA C 13 51.674 0.000 . 1 . . . . 214 MET CA . 19744 1 805 . 1 1 214 214 MET CB C 13 37.149 0.000 . 1 . . . . 214 MET CB . 19744 1 806 . 1 1 214 214 MET N N 15 126.483 0.061 . 1 . . . . 214 MET N . 19744 1 807 . 1 1 215 215 PRO CA C 13 61.250 0.000 . 1 . . . . 215 PRO CA . 19744 1 808 . 1 1 215 215 PRO CB C 13 32.315 0.250 . 1 . . . . 215 PRO CB . 19744 1 809 . 1 1 216 216 ALA H H 1 7.814 0.014 . 1 . . . . 216 ALA H . 19744 1 810 . 1 1 216 216 ALA CA C 13 51.997 0.005 . 1 . . . . 216 ALA CA . 19744 1 811 . 1 1 216 216 ALA CB C 13 19.685 0.191 . 1 . . . . 216 ALA CB . 19744 1 812 . 1 1 216 216 ALA N N 15 123.902 0.047 . 1 . . . . 216 ALA N . 19744 1 813 . 1 1 217 217 GLY H H 1 8.447 0.014 . 1 . . . . 217 GLY H . 19744 1 814 . 1 1 217 217 GLY CA C 13 44.980 0.013 . 1 . . . . 217 GLY CA . 19744 1 815 . 1 1 217 217 GLY N N 15 109.025 0.035 . 1 . . . . 217 GLY N . 19744 1 816 . 1 1 218 218 TYR H H 1 9.293 0.010 . 1 . . . . 218 TYR H . 19744 1 817 . 1 1 218 218 TYR CA C 13 56.758 0.000 . 1 . . . . 218 TYR CA . 19744 1 818 . 1 1 218 218 TYR CB C 13 38.304 0.000 . 1 . . . . 218 TYR CB . 19744 1 819 . 1 1 218 218 TYR N N 15 122.356 0.012 . 1 . . . . 218 TYR N . 19744 1 820 . 1 1 219 219 PRO CA C 13 65.093 0.274 . 1 . . . . 219 PRO CA . 19744 1 821 . 1 1 219 219 PRO CB C 13 33.010 0.000 . 1 . . . . 219 PRO CB . 19744 1 822 . 1 1 220 220 ARG H H 1 10.425 0.010 . 1 . . . . 220 ARG H . 19744 1 823 . 1 1 220 220 ARG CA C 13 60.022 0.020 . 1 . . . . 220 ARG CA . 19744 1 824 . 1 1 220 220 ARG CB C 13 29.533 0.269 . 1 . . . . 220 ARG CB . 19744 1 825 . 1 1 220 220 ARG N N 15 123.956 0.086 . 1 . . . . 220 ARG N . 19744 1 826 . 1 1 221 221 THR H H 1 10.312 0.013 . 1 . . . . 221 THR H . 19744 1 827 . 1 1 221 221 THR CA C 13 68.976 0.008 . 1 . . . . 221 THR CA . 19744 1 828 . 1 1 221 221 THR CB C 13 68.097 0.320 . 1 . . . . 221 THR CB . 19744 1 829 . 1 1 221 221 THR N N 15 123.608 0.075 . 1 . . . . 221 THR N . 19744 1 830 . 1 1 222 222 ARG H H 1 8.375 0.013 . 1 . . . . 222 ARG H . 19744 1 831 . 1 1 222 222 ARG CA C 13 60.597 0.033 . 1 . . . . 222 ARG CA . 19744 1 832 . 1 1 222 222 ARG CB C 13 30.035 0.297 . 1 . . . . 222 ARG CB . 19744 1 833 . 1 1 222 222 ARG N N 15 121.806 0.084 . 1 . . . . 222 ARG N . 19744 1 834 . 1 1 223 223 GLU H H 1 7.729 0.009 . 1 . . . . 223 GLU H . 19744 1 835 . 1 1 223 223 GLU CA C 13 59.169 0.000 . 1 . . . . 223 GLU CA . 19744 1 836 . 1 1 223 223 GLU CB C 13 29.635 0.272 . 1 . . . . 223 GLU CB . 19744 1 837 . 1 1 223 223 GLU N N 15 116.305 0.054 . 1 . . . . 223 GLU N . 19744 1 838 . 1 1 224 224 LYS H H 1 7.576 0.010 . 1 . . . . 224 LYS H . 19744 1 839 . 1 1 224 224 LYS CA C 13 60.240 0.263 . 1 . . . . 224 LYS CA . 19744 1 840 . 1 1 224 224 LYS CB C 13 33.248 0.177 . 1 . . . . 224 LYS CB . 19744 1 841 . 1 1 224 224 LYS N N 15 117.954 0.099 . 1 . . . . 224 LYS N . 19744 1 842 . 1 1 225 225 ILE H H 1 8.062 0.013 . 1 . . . . 225 ILE H . 19744 1 843 . 1 1 225 225 ILE CA C 13 65.840 0.204 . 1 . . . . 225 ILE CA . 19744 1 844 . 1 1 225 225 ILE CB C 13 39.086 0.286 . 1 . . . . 225 ILE CB . 19744 1 845 . 1 1 225 225 ILE N N 15 117.697 0.183 . 1 . . . . 225 ILE N . 19744 1 846 . 1 1 226 226 ALA H H 1 8.910 0.011 . 1 . . . . 226 ALA H . 19744 1 847 . 1 1 226 226 ALA CA C 13 55.353 0.247 . 1 . . . . 226 ALA CA . 19744 1 848 . 1 1 226 226 ALA CB C 13 18.044 0.347 . 1 . . . . 226 ALA CB . 19744 1 849 . 1 1 226 226 ALA N N 15 127.122 0.000 . 1 . . . . 226 ALA N . 19744 1 850 . 1 1 227 227 ARG H H 1 8.035 0.035 . 1 . . . . 227 ARG H . 19744 1 851 . 1 1 227 227 ARG CA C 13 58.411 0.040 . 1 . . . . 227 ARG CA . 19744 1 852 . 1 1 227 227 ARG CB C 13 30.199 0.281 . 1 . . . . 227 ARG CB . 19744 1 853 . 1 1 227 227 ARG N N 15 117.668 0.135 . 1 . . . . 227 ARG N . 19744 1 854 . 1 1 228 228 LEU H H 1 7.493 0.017 . 1 . . . . 228 LEU H . 19744 1 855 . 1 1 228 228 LEU CA C 13 55.377 0.269 . 1 . . . . 228 LEU CA . 19744 1 856 . 1 1 228 228 LEU CB C 13 42.417 0.000 . 1 . . . . 228 LEU CB . 19744 1 857 . 1 1 228 228 LEU N N 15 118.050 0.063 . 1 . . . . 228 LEU N . 19744 1 858 . 1 1 229 229 GLY H H 1 7.846 0.014 . 1 . . . . 229 GLY H . 19744 1 859 . 1 1 229 229 GLY CA C 13 44.992 0.025 . 1 . . . . 229 GLY CA . 19744 1 860 . 1 1 229 229 GLY N N 15 104.802 0.062 . 1 . . . . 229 GLY N . 19744 1 861 . 1 1 230 230 TYR H H 1 6.497 0.015 . 1 . . . . 230 TYR H . 19744 1 862 . 1 1 230 230 TYR CA C 13 57.757 0.035 . 1 . . . . 230 TYR CA . 19744 1 863 . 1 1 230 230 TYR CB C 13 39.464 0.000 . 1 . . . . 230 TYR CB . 19744 1 864 . 1 1 230 230 TYR N N 15 116.463 0.026 . 1 . . . . 230 TYR N . 19744 1 865 . 1 1 231 231 ARG H H 1 7.858 0.011 . 1 . . . . 231 ARG H . 19744 1 866 . 1 1 231 231 ARG CA C 13 56.093 0.000 . 1 . . . . 231 ARG CA . 19744 1 867 . 1 1 231 231 ARG CB C 13 30.458 0.000 . 1 . . . . 231 ARG CB . 19744 1 868 . 1 1 231 231 ARG N N 15 122.453 0.015 . 1 . . . . 231 ARG N . 19744 1 869 . 1 1 232 232 VAL H H 1 8.455 0.014 . 1 . . . . 232 VAL H . 19744 1 870 . 1 1 232 232 VAL CA C 13 62.225 0.010 . 1 . . . . 232 VAL CA . 19744 1 871 . 1 1 232 232 VAL CB C 13 32.941 0.000 . 1 . . . . 232 VAL CB . 19744 1 872 . 1 1 232 232 VAL N N 15 127.059 0.042 . 1 . . . . 232 VAL N . 19744 1 873 . 1 1 233 233 ILE H H 1 9.311 0.009 . 1 . . . . 233 ILE H . 19744 1 874 . 1 1 233 233 ILE CA C 13 60.932 0.022 . 1 . . . . 233 ILE CA . 19744 1 875 . 1 1 233 233 ILE CB C 13 41.040 0.250 . 1 . . . . 233 ILE CB . 19744 1 876 . 1 1 233 233 ILE N N 15 130.513 0.070 . 1 . . . . 233 ILE N . 19744 1 877 . 1 1 234 234 GLU H H 1 8.634 0.013 . 1 . . . . 234 GLU H . 19744 1 878 . 1 1 234 234 GLU CA C 13 54.807 0.000 . 1 . . . . 234 GLU CA . 19744 1 879 . 1 1 234 234 GLU CB C 13 33.209 0.202 . 1 . . . . 234 GLU CB . 19744 1 880 . 1 1 234 234 GLU N N 15 125.251 0.136 . 1 . . . . 234 GLU N . 19744 1 881 . 1 1 235 235 VAL H H 1 8.915 0.013 . 1 . . . . 235 VAL H . 19744 1 882 . 1 1 235 235 VAL CA C 13 59.395 0.000 . 1 . . . . 235 VAL CA . 19744 1 883 . 1 1 235 235 VAL CB C 13 33.937 0.000 . 1 . . . . 235 VAL CB . 19744 1 884 . 1 1 235 235 VAL N N 15 119.090 0.103 . 1 . . . . 235 VAL N . 19744 1 885 . 1 1 236 236 ASP H H 1 9.082 0.022 . 1 . . . . 236 ASP H . 19744 1 886 . 1 1 236 236 ASP CA C 13 54.382 0.050 . 1 . . . . 236 ASP CA . 19744 1 887 . 1 1 236 236 ASP CB C 13 37.145 0.000 . 1 . . . . 236 ASP CB . 19744 1 888 . 1 1 236 236 ASP N N 15 127.099 0.024 . 1 . . . . 236 ASP N . 19744 1 889 . 1 1 237 237 THR H H 1 8.252 0.015 . 1 . . . . 237 THR H . 19744 1 890 . 1 1 237 237 THR CA C 13 60.994 0.245 . 1 . . . . 237 THR CA . 19744 1 891 . 1 1 237 237 THR CB C 13 68.040 0.000 . 1 . . . . 237 THR CB . 19744 1 892 . 1 1 237 237 THR N N 15 115.226 0.076 . 1 . . . . 237 THR N . 19744 1 893 . 1 1 238 238 SER H H 1 8.403 0.007 . 1 . . . . 238 SER H . 19744 1 894 . 1 1 238 238 SER CA C 13 62.530 0.002 . 1 . . . . 238 SER CA . 19744 1 895 . 1 1 238 238 SER CB C 13 62.551 0.000 . 1 . . . . 238 SER CB . 19744 1 896 . 1 1 238 238 SER N N 15 119.120 0.110 . 1 . . . . 238 SER N . 19744 1 897 . 1 1 239 239 GLU H H 1 9.568 0.011 . 1 . . . . 239 GLU H . 19744 1 898 . 1 1 239 239 GLU CA C 13 58.502 0.021 . 1 . . . . 239 GLU CA . 19744 1 899 . 1 1 239 239 GLU CB C 13 28.651 0.000 . 1 . . . . 239 GLU CB . 19744 1 900 . 1 1 239 239 GLU N N 15 121.344 0.024 . 1 . . . . 239 GLU N . 19744 1 901 . 1 1 240 240 TYR H H 1 7.181 0.010 . 1 . . . . 240 TYR H . 19744 1 902 . 1 1 240 240 TYR CA C 13 61.269 0.042 . 1 . . . . 240 TYR CA . 19744 1 903 . 1 1 240 240 TYR CB C 13 38.093 0.340 . 1 . . . . 240 TYR CB . 19744 1 904 . 1 1 240 240 TYR N N 15 116.055 0.213 . 1 . . . . 240 TYR N . 19744 1 905 . 1 1 241 241 ARG H H 1 8.297 0.011 . 1 . . . . 241 ARG H . 19744 1 906 . 1 1 241 241 ARG CA C 13 59.550 0.000 . 1 . . . . 241 ARG CA . 19744 1 907 . 1 1 241 241 ARG CB C 13 29.210 0.000 . 1 . . . . 241 ARG CB . 19744 1 908 . 1 1 241 241 ARG N N 15 124.322 0.066 . 1 . . . . 241 ARG N . 19744 1 909 . 1 1 242 242 LYS H H 1 6.923 0.008 . 1 . . . . 242 LYS H . 19744 1 910 . 1 1 242 242 LYS CA C 13 59.188 0.000 . 1 . . . . 242 LYS CA . 19744 1 911 . 1 1 242 242 LYS CB C 13 32.194 0.000 . 1 . . . . 242 LYS CB . 19744 1 912 . 1 1 242 242 LYS N N 15 115.027 0.238 . 1 . . . . 242 LYS N . 19744 1 913 . 1 1 243 243 ILE H H 1 7.451 0.012 . 1 . . . . 243 ILE H . 19744 1 914 . 1 1 243 243 ILE CA C 13 59.951 0.000 . 1 . . . . 243 ILE CA . 19744 1 915 . 1 1 243 243 ILE CB C 13 37.239 0.253 . 1 . . . . 243 ILE CB . 19744 1 916 . 1 1 243 243 ILE N N 15 110.843 0.114 . 1 . . . . 243 ILE N . 19744 1 917 . 1 1 244 244 ASP H H 1 7.462 0.001 . 1 . . . . 244 ASP H . 19744 1 918 . 1 1 244 244 ASP CA C 13 55.421 0.000 . 1 . . . . 244 ASP CA . 19744 1 919 . 1 1 244 244 ASP CB C 13 39.492 0.000 . 1 . . . . 244 ASP CB . 19744 1 920 . 1 1 244 244 ASP N N 15 113.319 0.099 . 1 . . . . 244 ASP N . 19744 1 921 . 1 1 245 245 GLY H H 1 8.460 0.011 . 1 . . . . 245 GLY H . 19744 1 922 . 1 1 245 245 GLY CA C 13 45.245 0.000 . 1 . . . . 245 GLY CA . 19744 1 923 . 1 1 245 245 GLY N N 15 104.269 0.053 . 1 . . . . 245 GLY N . 19744 1 924 . 1 1 246 246 GLY CA C 13 44.873 0.000 . 1 . . . . 246 GLY CA . 19744 1 925 . 1 1 247 247 VAL H H 1 8.600 0.000 . 1 . . . . 247 VAL H . 19744 1 926 . 1 1 247 247 VAL CA C 13 64.666 0.000 . 1 . . . . 247 VAL CA . 19744 1 927 . 1 1 247 247 VAL CB C 13 31.948 0.000 . 1 . . . . 247 VAL CB . 19744 1 928 . 1 1 247 247 VAL N N 15 112.994 0.102 . 1 . . . . 247 VAL N . 19744 1 929 . 1 1 248 248 SER H H 1 10.387 0.012 . 1 . . . . 248 SER H . 19744 1 930 . 1 1 248 248 SER CA C 13 61.885 0.000 . 1 . . . . 248 SER CA . 19744 1 931 . 1 1 248 248 SER CB C 13 60.719 0.000 . 1 . . . . 248 SER CB . 19744 1 932 . 1 1 248 248 SER N N 15 122.386 0.146 . 1 . . . . 248 SER N . 19744 1 933 . 1 1 249 249 CYS H H 1 7.173 0.010 . 1 . . . . 249 CYS H . 19744 1 934 . 1 1 249 249 CYS CA C 13 57.368 0.000 . 1 . . . . 249 CYS CA . 19744 1 935 . 1 1 249 249 CYS CB C 13 28.488 0.250 . 1 . . . . 249 CYS CB . 19744 1 936 . 1 1 249 249 CYS N N 15 116.623 0.087 . 1 . . . . 249 CYS N . 19744 1 937 . 1 1 250 250 MET H H 1 6.375 0.000 . 1 . . . . 250 MET H . 19744 1 938 . 1 1 250 250 MET CA C 13 56.296 0.036 . 1 . . . . 250 MET CA . 19744 1 939 . 1 1 250 250 MET CB C 13 36.312 0.250 . 1 . . . . 250 MET CB . 19744 1 940 . 1 1 250 250 MET N N 15 115.478 0.000 . 1 . . . . 250 MET N . 19744 1 941 . 1 1 251 251 SER H H 1 7.695 0.016 . 1 . . . . 251 SER H . 19744 1 942 . 1 1 251 251 SER CA C 13 58.470 0.023 . 1 . . . . 251 SER CA . 19744 1 943 . 1 1 251 251 SER CB C 13 66.251 0.000 . 1 . . . . 251 SER CB . 19744 1 944 . 1 1 251 251 SER N N 15 108.195 0.064 . 1 . . . . 251 SER N . 19744 1 945 . 1 1 252 252 LEU H H 1 8.644 0.011 . 1 . . . . 252 LEU H . 19744 1 946 . 1 1 252 252 LEU CA C 13 54.150 0.000 . 1 . . . . 252 LEU CA . 19744 1 947 . 1 1 252 252 LEU CB C 13 45.099 0.254 . 1 . . . . 252 LEU CB . 19744 1 948 . 1 1 252 252 LEU N N 15 119.857 0.091 . 1 . . . . 252 LEU N . 19744 1 949 . 1 1 253 253 ARG H H 1 9.417 0.015 . 1 . . . . 253 ARG H . 19744 1 950 . 1 1 253 253 ARG CA C 13 54.343 0.000 . 1 . . . . 253 ARG CA . 19744 1 951 . 1 1 253 253 ARG CB C 13 31.231 0.347 . 1 . . . . 253 ARG CB . 19744 1 952 . 1 1 253 253 ARG N N 15 122.226 0.122 . 1 . . . . 253 ARG N . 19744 1 953 . 1 1 254 254 PHE H H 1 8.377 0.011 . 1 . . . . 254 PHE H . 19744 1 954 . 1 1 254 254 PHE CA C 13 59.316 0.000 . 1 . . . . 254 PHE CA . 19744 1 955 . 1 1 254 254 PHE CB C 13 37.806 0.000 . 1 . . . . 254 PHE CB . 19744 1 956 . 1 1 254 254 PHE N N 15 125.551 0.063 . 1 . . . . 254 PHE N . 19744 1 stop_ save_