data_5854 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5854 _Entry.Title ; 1H, 13C, and 15N backbone assignments for the 60.8 kD dimer of the NAD+ synthetase from Bacillus subtilis ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2003-06-26 _Entry.Accession_date 2003-07-01 _Entry.Last_release_date 2004-02-10 _Entry.Original_release_date 2004-02-10 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _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 Michelle Markus . A. . 5854 2 Lisa Doliveira . . . 5854 3 Karl Malakian . . . 5854 4 David Keeney . . . 5854 5 Anatoly Severin . . . 5854 6 Kathryn Underwood . W. . 5854 7 Desiree Tsao . 'H. H.' . 5854 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5854 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 250 5854 '13C chemical shifts' 759 5854 '15N chemical shifts' 250 5854 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 . . 2004-02-10 2003-06-26 original author . 5854 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5854 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14752265 _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H , 13C, and 15N backbone assignments and secondary structure for the 60.8 kD dimer of the NAD+ synthetase from Bacillus subtilis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue 3 _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 301 _Citation.Page_last 302 _Citation.Year 2004 _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 Michelle Markus . A. . 5854 1 2 Lisa Doliveira . . . 5854 1 3 Karl Malakian . . . 5854 1 4 David Keeney . . . 5854 1 5 Anatoly Severin . . . 5854 1 6 Kathryn Underwood . W. . 5854 1 7 Desiree Tsao . H.H. . 5854 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antibiotic target' 5854 1 'NAD synthesis pathway' 5854 1 'resonance assignments' 5854 1 TROSY 5854 1 stop_ save_ save_reference_1 _Citation.Sf_category citations _Citation.Sf_framecode reference_1 _Citation.Entry_ID 5854 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8520220 _Citation.Full_citation ; Delaglio, F., Grzesiek, S., Vuister, G.W., Zhu, G., Pfeifer, J., and Bax, A. (1995) J. Biomol. NMR, 6, 277-293. ; _Citation.Title 'NMRPipe: a multidimensional spectral processing system based on UNIX pipes.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 277 _Citation.Page_last 293 _Citation.Year 1995 _Citation.Details ; The NMRPipe system is a UNIX software environment of processing, graphics, and analysis tools designed to meet current routine and research-oriented multidimensional processing requirements, and to anticipate and accommodate future demands and developments. The system is based on UNIX pipes, which allow programs running simultaneously to exchange streams of data under user control. In an NMRPipe processing scheme, a stream of spectral data flows through a pipeline of processing programs, each of which performs one component of the overall scheme, such as Fourier transformation or linear prediction. Complete multidimensional processing schemes are constructed as simple UNIX shell scripts. The processing modules themselves maintain and exploit accurate records of data sizes, detection modes, and calibration information in all dimensions, so that schemes can be constructed without the need to explicitly define or anticipate data sizes or storage details of real and imaginary channels during processing. The asynchronous pipeline scheme provides other substantial advantages, including high flexibility, favorable processing speeds, choice of both all-in-memory and disk-bound processing, easy adaptation to different data formats, simpler software development and maintenance, and the ability to distribute processing tasks on multi-CPU computers and computer networks. ; 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 F. Delaglio F. . . 5854 2 2 S. Grzesiek S. . . 5854 2 3 'G. W.' Vuister G. W. . 5854 2 4 G. Zhu G. . . 5854 2 5 J. Pfeifer J. . . 5854 2 6 A. Bax A. . . 5854 2 stop_ save_ save_reference_2 _Citation.Sf_category citations _Citation.Sf_framecode reference_2 _Citation.Entry_ID 5854 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Garrett, D.S., Powers, R., Gronenborn A., and Clore, G.M. (1991) J. Magn. Reson., 95, 214-220. ; _Citation.Title . _Citation.Status . _Citation.Type . _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_NADS_nadE _Assembly.Sf_category assembly _Assembly.Sf_framecode system_NADS_nadE _Assembly.Entry_ID 5854 _Assembly.ID 1 _Assembly.Name 'NAD+ synthetase' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 6.3.5.1 _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5854 1 stop_ 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 'NAD+ synthetase subunit 1' 1 $NAD+_synthetase . . . native . . 1 . . 5854 1 2 'NAD+ synthetase subunit 2' 1 $NAD+_synthetase . . . native . . 1 . . 5854 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'NAD+ synthetase' system 5854 1 'NADS, nadE' abbreviation 5854 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'converts nicotinic acid adenine dinucleotide into NAD+' 5854 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NAD+_synthetase _Entity.Sf_category entity _Entity.Sf_framecode NAD+_synthetase _Entity.Entry_ID 5854 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'NAD+ synthetase' _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 ; MSMQEKIMRELHVKPSIDPK QEIEDRVNFLKQYVKKTGAK GFVLGISGGQDSTLAGRLAQ LAVESIREEGGDAQFIAVRL PHGTQQDEDDAQLALKFIKP DKSWKFDIKSTVSAFSDQYQ QETGDQLTDFNKGNVKARTR MIAQYAIGGQEGLLVLGTDH AAEAVTGFFTKYGDGGADLL PLTGLTKRQGRTLLKELGAP ERLYLKEPTADLLDEKPQQS DETELGISYDEIDDYLEGKE VSAKVSEALEKRYSMTEHKR QVPASMFDDWWK ; _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 . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 272 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 30395 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; The initator methionine is present and is numbered "0" for consistency with the numbering used in the previously published crystal structures. ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 PDB 1EE1 . "Crystal Structure Of Nh3-Dependent Nad+ Synthetase From Bacillus Subtilis Complexed With One Molecule Atp, Two Molecules Deamid" . . . . . 99.63 271 100.00 100.00 0.00e+00 . . . . 5854 1 2 no PDB 1FYD . "Crystal Structure Of Nh3-Dependent Nad+ Synthetase From Bacillus Subtilis Complexed With One Molecule Amp, One Pyrophosphate Io" . . . . . 99.63 271 100.00 100.00 0.00e+00 . . . . 5854 1 3 no PDB 1IFX . "Crystal Structure Of Nh3-Dependent Nad+ Synthetase From Bacillus Subtilis Complexed With Two Molecules Deamido-Nad" . . . . . 99.63 271 100.00 100.00 0.00e+00 . . . . 5854 1 4 no PDB 1IH8 . "Nh3-Dependent Nad+ Synthetase From Bacillus Subtilis Complexed With Amp-Cpp And Mg2+ Ions." . . . . . 99.63 271 100.00 100.00 0.00e+00 . . . . 5854 1 5 no PDB 1KQP . "Nh3-Dependent Nad+ Synthetase From Bacillus Subtilis At 1 A Resolution" . . . . . 99.63 271 100.00 100.00 0.00e+00 . . . . 5854 1 6 no PDB 1NSY . "Crystal Structure Of Nh3-dependent Nad+ Synthetase From Bacillus Subtilis" . . . . . 99.63 271 100.00 100.00 0.00e+00 . . . . 5854 1 7 no PDB 2NSY . "Crystal Structure Of Nh3-Dependent Nad+ Synthetase From Bacillus Subtilis In Complex With Nad-Adenylate" . . . . . 99.63 271 100.00 100.00 0.00e+00 . . . . 5854 1 8 no DBJ BAA08947 . "spore outgrowth factor B [Bacillus subtilis]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 9 no DBJ BAI83777 . "NAD synthetase [Bacillus subtilis subsp. natto BEST195]" . . . . . 100.00 286 100.00 100.00 0.00e+00 . . . . 5854 1 10 no DBJ BAM49243 . "NAD synthetase [Bacillus subtilis BEST7613]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 11 no DBJ BAM56513 . "NAD synthetase [Bacillus subtilis BEST7003]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 12 no DBJ GAK81413 . "NAD synthetase [Bacillus subtilis Miyagi-4]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 13 no EMBL CAB12107 . "ammonium-dependent NAD+ synthetase [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 14 no EMBL CCU56768 . "NAD synthetase [Bacillus subtilis E1]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 15 no EMBL CEI55431 . "NH(3)-dependent NAD(+) synthetase [Bacillus subtilis]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 16 no EMBL CEJ75856 . "NH(3)-dependent NAD(+) synthetase [Bacillus sp.]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 17 no GB AAA22635 . "outB [Bacillus subtilis]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 18 no GB ADV95243 . "NAD synthetase [Bacillus subtilis BSn5]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 19 no GB AEP89377 . "NAD+ synthetase [Bacillus subtilis subsp. subtilis str. RO-NN-1]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 20 no GB AFI26860 . "NAD synthetase [Bacillus sp. JS]" . . . . . 100.00 272 98.16 99.63 0.00e+00 . . . . 5854 1 21 no GB AFQ56248 . "Ammonium-dependent NAD+ synthetase [Bacillus subtilis QB928]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 22 no REF NP_388195 . "NH(3)-dependent NAD(+) synthetase [Bacillus subtilis subsp. subtilis str. 168]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 23 no REF WP_003241188 . "NAD synthetase [Bacillus subtilis]" . . . . . 100.00 272 97.43 100.00 0.00e+00 . . . . 5854 1 24 no REF WP_003246440 . "MULTISPECIES: NAD synthetase [Bacillales]" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 25 no REF WP_010332951 . "NAD synthetase [Bacillus mojavensis]" . . . . . 100.00 272 97.43 99.26 0.00e+00 . . . . 5854 1 26 no REF WP_014662699 . "NAD synthetase [Bacillus sp. JS]" . . . . . 100.00 272 98.16 99.63 0.00e+00 . . . . 5854 1 27 no SP P08164 . "RecName: Full=NH(3)-dependent NAD(+) synthetase; AltName: Full=General stress protein 38; Short=GSP38; AltName: Full=Spore outg" . . . . . 100.00 272 100.00 100.00 0.00e+00 . . . . 5854 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'NAD+ synthetase' common 5854 1 'NADS, nadE' abbreviation 5854 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 0 MET . 5854 1 2 1 SER . 5854 1 3 2 MET . 5854 1 4 3 GLN . 5854 1 5 4 GLU . 5854 1 6 5 LYS . 5854 1 7 6 ILE . 5854 1 8 7 MET . 5854 1 9 8 ARG . 5854 1 10 9 GLU . 5854 1 11 10 LEU . 5854 1 12 11 HIS . 5854 1 13 12 VAL . 5854 1 14 13 LYS . 5854 1 15 14 PRO . 5854 1 16 15 SER . 5854 1 17 16 ILE . 5854 1 18 17 ASP . 5854 1 19 18 PRO . 5854 1 20 19 LYS . 5854 1 21 20 GLN . 5854 1 22 21 GLU . 5854 1 23 22 ILE . 5854 1 24 23 GLU . 5854 1 25 24 ASP . 5854 1 26 25 ARG . 5854 1 27 26 VAL . 5854 1 28 27 ASN . 5854 1 29 28 PHE . 5854 1 30 29 LEU . 5854 1 31 30 LYS . 5854 1 32 31 GLN . 5854 1 33 32 TYR . 5854 1 34 33 VAL . 5854 1 35 34 LYS . 5854 1 36 35 LYS . 5854 1 37 36 THR . 5854 1 38 37 GLY . 5854 1 39 38 ALA . 5854 1 40 39 LYS . 5854 1 41 40 GLY . 5854 1 42 41 PHE . 5854 1 43 42 VAL . 5854 1 44 43 LEU . 5854 1 45 44 GLY . 5854 1 46 45 ILE . 5854 1 47 46 SER . 5854 1 48 47 GLY . 5854 1 49 48 GLY . 5854 1 50 49 GLN . 5854 1 51 50 ASP . 5854 1 52 51 SER . 5854 1 53 52 THR . 5854 1 54 53 LEU . 5854 1 55 54 ALA . 5854 1 56 55 GLY . 5854 1 57 56 ARG . 5854 1 58 57 LEU . 5854 1 59 58 ALA . 5854 1 60 59 GLN . 5854 1 61 60 LEU . 5854 1 62 61 ALA . 5854 1 63 62 VAL . 5854 1 64 63 GLU . 5854 1 65 64 SER . 5854 1 66 65 ILE . 5854 1 67 66 ARG . 5854 1 68 67 GLU . 5854 1 69 68 GLU . 5854 1 70 69 GLY . 5854 1 71 70 GLY . 5854 1 72 71 ASP . 5854 1 73 72 ALA . 5854 1 74 73 GLN . 5854 1 75 74 PHE . 5854 1 76 75 ILE . 5854 1 77 76 ALA . 5854 1 78 77 VAL . 5854 1 79 78 ARG . 5854 1 80 79 LEU . 5854 1 81 80 PRO . 5854 1 82 81 HIS . 5854 1 83 82 GLY . 5854 1 84 83 THR . 5854 1 85 84 GLN . 5854 1 86 85 GLN . 5854 1 87 86 ASP . 5854 1 88 87 GLU . 5854 1 89 88 ASP . 5854 1 90 89 ASP . 5854 1 91 90 ALA . 5854 1 92 91 GLN . 5854 1 93 92 LEU . 5854 1 94 93 ALA . 5854 1 95 94 LEU . 5854 1 96 95 LYS . 5854 1 97 96 PHE . 5854 1 98 97 ILE . 5854 1 99 98 LYS . 5854 1 100 99 PRO . 5854 1 101 100 ASP . 5854 1 102 101 LYS . 5854 1 103 102 SER . 5854 1 104 103 TRP . 5854 1 105 104 LYS . 5854 1 106 105 PHE . 5854 1 107 106 ASP . 5854 1 108 107 ILE . 5854 1 109 108 LYS . 5854 1 110 109 SER . 5854 1 111 110 THR . 5854 1 112 111 VAL . 5854 1 113 112 SER . 5854 1 114 113 ALA . 5854 1 115 114 PHE . 5854 1 116 115 SER . 5854 1 117 116 ASP . 5854 1 118 117 GLN . 5854 1 119 118 TYR . 5854 1 120 119 GLN . 5854 1 121 120 GLN . 5854 1 122 121 GLU . 5854 1 123 122 THR . 5854 1 124 123 GLY . 5854 1 125 124 ASP . 5854 1 126 125 GLN . 5854 1 127 126 LEU . 5854 1 128 127 THR . 5854 1 129 128 ASP . 5854 1 130 129 PHE . 5854 1 131 130 ASN . 5854 1 132 131 LYS . 5854 1 133 132 GLY . 5854 1 134 133 ASN . 5854 1 135 134 VAL . 5854 1 136 135 LYS . 5854 1 137 136 ALA . 5854 1 138 137 ARG . 5854 1 139 138 THR . 5854 1 140 139 ARG . 5854 1 141 140 MET . 5854 1 142 141 ILE . 5854 1 143 142 ALA . 5854 1 144 143 GLN . 5854 1 145 144 TYR . 5854 1 146 145 ALA . 5854 1 147 146 ILE . 5854 1 148 147 GLY . 5854 1 149 148 GLY . 5854 1 150 149 GLN . 5854 1 151 150 GLU . 5854 1 152 151 GLY . 5854 1 153 152 LEU . 5854 1 154 153 LEU . 5854 1 155 154 VAL . 5854 1 156 155 LEU . 5854 1 157 156 GLY . 5854 1 158 157 THR . 5854 1 159 158 ASP . 5854 1 160 159 HIS . 5854 1 161 160 ALA . 5854 1 162 161 ALA . 5854 1 163 162 GLU . 5854 1 164 163 ALA . 5854 1 165 164 VAL . 5854 1 166 165 THR . 5854 1 167 166 GLY . 5854 1 168 167 PHE . 5854 1 169 168 PHE . 5854 1 170 169 THR . 5854 1 171 170 LYS . 5854 1 172 171 TYR . 5854 1 173 172 GLY . 5854 1 174 173 ASP . 5854 1 175 174 GLY . 5854 1 176 175 GLY . 5854 1 177 176 ALA . 5854 1 178 177 ASP . 5854 1 179 178 LEU . 5854 1 180 179 LEU . 5854 1 181 180 PRO . 5854 1 182 181 LEU . 5854 1 183 182 THR . 5854 1 184 183 GLY . 5854 1 185 184 LEU . 5854 1 186 185 THR . 5854 1 187 186 LYS . 5854 1 188 187 ARG . 5854 1 189 188 GLN . 5854 1 190 189 GLY . 5854 1 191 190 ARG . 5854 1 192 191 THR . 5854 1 193 192 LEU . 5854 1 194 193 LEU . 5854 1 195 194 LYS . 5854 1 196 195 GLU . 5854 1 197 196 LEU . 5854 1 198 197 GLY . 5854 1 199 198 ALA . 5854 1 200 199 PRO . 5854 1 201 200 GLU . 5854 1 202 201 ARG . 5854 1 203 202 LEU . 5854 1 204 203 TYR . 5854 1 205 204 LEU . 5854 1 206 205 LYS . 5854 1 207 206 GLU . 5854 1 208 207 PRO . 5854 1 209 208 THR . 5854 1 210 209 ALA . 5854 1 211 210 ASP . 5854 1 212 211 LEU . 5854 1 213 212 LEU . 5854 1 214 213 ASP . 5854 1 215 214 GLU . 5854 1 216 215 LYS . 5854 1 217 216 PRO . 5854 1 218 217 GLN . 5854 1 219 218 GLN . 5854 1 220 219 SER . 5854 1 221 220 ASP . 5854 1 222 221 GLU . 5854 1 223 222 THR . 5854 1 224 223 GLU . 5854 1 225 224 LEU . 5854 1 226 225 GLY . 5854 1 227 226 ILE . 5854 1 228 227 SER . 5854 1 229 228 TYR . 5854 1 230 229 ASP . 5854 1 231 230 GLU . 5854 1 232 231 ILE . 5854 1 233 232 ASP . 5854 1 234 233 ASP . 5854 1 235 234 TYR . 5854 1 236 235 LEU . 5854 1 237 236 GLU . 5854 1 238 237 GLY . 5854 1 239 238 LYS . 5854 1 240 239 GLU . 5854 1 241 240 VAL . 5854 1 242 241 SER . 5854 1 243 242 ALA . 5854 1 244 243 LYS . 5854 1 245 244 VAL . 5854 1 246 245 SER . 5854 1 247 246 GLU . 5854 1 248 247 ALA . 5854 1 249 248 LEU . 5854 1 250 249 GLU . 5854 1 251 250 LYS . 5854 1 252 251 ARG . 5854 1 253 252 TYR . 5854 1 254 253 SER . 5854 1 255 254 MET . 5854 1 256 255 THR . 5854 1 257 256 GLU . 5854 1 258 257 HIS . 5854 1 259 258 LYS . 5854 1 260 259 ARG . 5854 1 261 260 GLN . 5854 1 262 261 VAL . 5854 1 263 262 PRO . 5854 1 264 263 ALA . 5854 1 265 264 SER . 5854 1 266 265 MET . 5854 1 267 266 PHE . 5854 1 268 267 ASP . 5854 1 269 268 ASP . 5854 1 270 269 TRP . 5854 1 271 270 TRP . 5854 1 272 271 LYS . 5854 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 5854 1 . SER 2 2 5854 1 . MET 3 3 5854 1 . GLN 4 4 5854 1 . GLU 5 5 5854 1 . LYS 6 6 5854 1 . ILE 7 7 5854 1 . MET 8 8 5854 1 . ARG 9 9 5854 1 . GLU 10 10 5854 1 . LEU 11 11 5854 1 . HIS 12 12 5854 1 . VAL 13 13 5854 1 . LYS 14 14 5854 1 . PRO 15 15 5854 1 . SER 16 16 5854 1 . ILE 17 17 5854 1 . ASP 18 18 5854 1 . PRO 19 19 5854 1 . LYS 20 20 5854 1 . GLN 21 21 5854 1 . GLU 22 22 5854 1 . ILE 23 23 5854 1 . GLU 24 24 5854 1 . ASP 25 25 5854 1 . ARG 26 26 5854 1 . VAL 27 27 5854 1 . ASN 28 28 5854 1 . PHE 29 29 5854 1 . LEU 30 30 5854 1 . LYS 31 31 5854 1 . GLN 32 32 5854 1 . TYR 33 33 5854 1 . VAL 34 34 5854 1 . LYS 35 35 5854 1 . LYS 36 36 5854 1 . THR 37 37 5854 1 . GLY 38 38 5854 1 . ALA 39 39 5854 1 . LYS 40 40 5854 1 . GLY 41 41 5854 1 . PHE 42 42 5854 1 . VAL 43 43 5854 1 . LEU 44 44 5854 1 . GLY 45 45 5854 1 . ILE 46 46 5854 1 . SER 47 47 5854 1 . GLY 48 48 5854 1 . GLY 49 49 5854 1 . GLN 50 50 5854 1 . ASP 51 51 5854 1 . SER 52 52 5854 1 . THR 53 53 5854 1 . LEU 54 54 5854 1 . ALA 55 55 5854 1 . GLY 56 56 5854 1 . ARG 57 57 5854 1 . LEU 58 58 5854 1 . ALA 59 59 5854 1 . GLN 60 60 5854 1 . LEU 61 61 5854 1 . ALA 62 62 5854 1 . VAL 63 63 5854 1 . GLU 64 64 5854 1 . SER 65 65 5854 1 . ILE 66 66 5854 1 . ARG 67 67 5854 1 . GLU 68 68 5854 1 . GLU 69 69 5854 1 . GLY 70 70 5854 1 . GLY 71 71 5854 1 . ASP 72 72 5854 1 . ALA 73 73 5854 1 . GLN 74 74 5854 1 . PHE 75 75 5854 1 . ILE 76 76 5854 1 . ALA 77 77 5854 1 . VAL 78 78 5854 1 . ARG 79 79 5854 1 . LEU 80 80 5854 1 . PRO 81 81 5854 1 . HIS 82 82 5854 1 . GLY 83 83 5854 1 . THR 84 84 5854 1 . GLN 85 85 5854 1 . GLN 86 86 5854 1 . ASP 87 87 5854 1 . GLU 88 88 5854 1 . ASP 89 89 5854 1 . ASP 90 90 5854 1 . ALA 91 91 5854 1 . GLN 92 92 5854 1 . LEU 93 93 5854 1 . ALA 94 94 5854 1 . LEU 95 95 5854 1 . LYS 96 96 5854 1 . PHE 97 97 5854 1 . ILE 98 98 5854 1 . LYS 99 99 5854 1 . PRO 100 100 5854 1 . ASP 101 101 5854 1 . LYS 102 102 5854 1 . SER 103 103 5854 1 . TRP 104 104 5854 1 . LYS 105 105 5854 1 . PHE 106 106 5854 1 . ASP 107 107 5854 1 . ILE 108 108 5854 1 . LYS 109 109 5854 1 . SER 110 110 5854 1 . THR 111 111 5854 1 . VAL 112 112 5854 1 . SER 113 113 5854 1 . ALA 114 114 5854 1 . PHE 115 115 5854 1 . SER 116 116 5854 1 . ASP 117 117 5854 1 . GLN 118 118 5854 1 . TYR 119 119 5854 1 . GLN 120 120 5854 1 . GLN 121 121 5854 1 . GLU 122 122 5854 1 . THR 123 123 5854 1 . GLY 124 124 5854 1 . ASP 125 125 5854 1 . GLN 126 126 5854 1 . LEU 127 127 5854 1 . THR 128 128 5854 1 . ASP 129 129 5854 1 . PHE 130 130 5854 1 . ASN 131 131 5854 1 . LYS 132 132 5854 1 . GLY 133 133 5854 1 . ASN 134 134 5854 1 . VAL 135 135 5854 1 . LYS 136 136 5854 1 . ALA 137 137 5854 1 . ARG 138 138 5854 1 . THR 139 139 5854 1 . ARG 140 140 5854 1 . MET 141 141 5854 1 . ILE 142 142 5854 1 . ALA 143 143 5854 1 . GLN 144 144 5854 1 . TYR 145 145 5854 1 . ALA 146 146 5854 1 . ILE 147 147 5854 1 . GLY 148 148 5854 1 . GLY 149 149 5854 1 . GLN 150 150 5854 1 . GLU 151 151 5854 1 . GLY 152 152 5854 1 . LEU 153 153 5854 1 . LEU 154 154 5854 1 . VAL 155 155 5854 1 . LEU 156 156 5854 1 . GLY 157 157 5854 1 . THR 158 158 5854 1 . ASP 159 159 5854 1 . HIS 160 160 5854 1 . ALA 161 161 5854 1 . ALA 162 162 5854 1 . GLU 163 163 5854 1 . ALA 164 164 5854 1 . VAL 165 165 5854 1 . THR 166 166 5854 1 . GLY 167 167 5854 1 . PHE 168 168 5854 1 . PHE 169 169 5854 1 . THR 170 170 5854 1 . LYS 171 171 5854 1 . TYR 172 172 5854 1 . GLY 173 173 5854 1 . ASP 174 174 5854 1 . GLY 175 175 5854 1 . GLY 176 176 5854 1 . ALA 177 177 5854 1 . ASP 178 178 5854 1 . LEU 179 179 5854 1 . LEU 180 180 5854 1 . PRO 181 181 5854 1 . LEU 182 182 5854 1 . THR 183 183 5854 1 . GLY 184 184 5854 1 . LEU 185 185 5854 1 . THR 186 186 5854 1 . LYS 187 187 5854 1 . ARG 188 188 5854 1 . GLN 189 189 5854 1 . GLY 190 190 5854 1 . ARG 191 191 5854 1 . THR 192 192 5854 1 . LEU 193 193 5854 1 . LEU 194 194 5854 1 . LYS 195 195 5854 1 . GLU 196 196 5854 1 . LEU 197 197 5854 1 . GLY 198 198 5854 1 . ALA 199 199 5854 1 . PRO 200 200 5854 1 . GLU 201 201 5854 1 . ARG 202 202 5854 1 . LEU 203 203 5854 1 . TYR 204 204 5854 1 . LEU 205 205 5854 1 . LYS 206 206 5854 1 . GLU 207 207 5854 1 . PRO 208 208 5854 1 . THR 209 209 5854 1 . ALA 210 210 5854 1 . ASP 211 211 5854 1 . LEU 212 212 5854 1 . LEU 213 213 5854 1 . ASP 214 214 5854 1 . GLU 215 215 5854 1 . LYS 216 216 5854 1 . PRO 217 217 5854 1 . GLN 218 218 5854 1 . GLN 219 219 5854 1 . SER 220 220 5854 1 . ASP 221 221 5854 1 . GLU 222 222 5854 1 . THR 223 223 5854 1 . GLU 224 224 5854 1 . LEU 225 225 5854 1 . GLY 226 226 5854 1 . ILE 227 227 5854 1 . SER 228 228 5854 1 . TYR 229 229 5854 1 . ASP 230 230 5854 1 . GLU 231 231 5854 1 . ILE 232 232 5854 1 . ASP 233 233 5854 1 . ASP 234 234 5854 1 . TYR 235 235 5854 1 . LEU 236 236 5854 1 . GLU 237 237 5854 1 . GLY 238 238 5854 1 . LYS 239 239 5854 1 . GLU 240 240 5854 1 . VAL 241 241 5854 1 . SER 242 242 5854 1 . ALA 243 243 5854 1 . LYS 244 244 5854 1 . VAL 245 245 5854 1 . SER 246 246 5854 1 . GLU 247 247 5854 1 . ALA 248 248 5854 1 . LEU 249 249 5854 1 . GLU 250 250 5854 1 . LYS 251 251 5854 1 . ARG 252 252 5854 1 . TYR 253 253 5854 1 . SER 254 254 5854 1 . MET 255 255 5854 1 . THR 256 256 5854 1 . GLU 257 257 5854 1 . HIS 258 258 5854 1 . LYS 259 259 5854 1 . ARG 260 260 5854 1 . GLN 261 261 5854 1 . VAL 262 262 5854 1 . PRO 263 263 5854 1 . ALA 264 264 5854 1 . SER 265 265 5854 1 . MET 266 266 5854 1 . PHE 267 267 5854 1 . ASP 268 268 5854 1 . ASP 269 269 5854 1 . TRP 270 270 5854 1 . TRP 271 271 5854 1 . LYS 272 272 5854 1 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 5854 _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 $NAD+_synthetase . 1423 organism . 'Bacillus subtilis' 'Bacillus subtilis' . . Eubacteria . Bacillus subtilis . . . . . . . . . . . . . . . . . . . . . 5854 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 5854 _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 $NAD+_synthetase . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli 'BL21 (lambda DE3)' . . . . . . . . . . . . plasmid . . pET28a . . . . . . 5854 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5854 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'NAD+ synthetase' '[U-2H; U-13C; U-15N]' . . 1 $NAD+_synthetase . . 1.0 . . mM . . . . 5854 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5854 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'NAD+ synthetase' '[U-2H; U-15N]' . . 1 $NAD+_synthetase . . . 210 270 uM . . . . 5854 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 5854 _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 pH 7.5 0.1 na 5854 1 temperature 308 0.2 K 5854 1 stop_ save_ ############################ # Computer software used # ############################ save_nmrPipe _Software.Sf_category software _Software.Sf_framecode nmrPipe _Software.Entry_ID 5854 _Software.ID 1 _Software.Name nmrPipe _Software.Version 2.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5854 1 'inital visualization with nmrDraw' 5854 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $reference_1 5854 1 stop_ save_ save_PIPP _Software.Sf_category software _Software.Sf_framecode PIPP _Software.Entry_ID 5854 _Software.ID 2 _Software.Name PIPP _Software.Version 4.2.2 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'analysis of spectra' 5854 2 'specifically peak-picking' 5854 2 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 3 $reference_2 5854 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5854 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5854 _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 NMR_spectrometer Bruker DRX . 600 . . . 5854 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 5854 _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 'The spectrometer was equipped with a triple resonance probe with x, y, and z' . . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5854 1 2 gradients. . . . . . . . . . . . . . . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5854 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__1_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__1_1 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__1_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__1_2 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__2_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__2_1 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__2_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__2_2 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__3_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__3_1 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__3_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__3_2 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__4_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__4_1 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__4_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__4_2 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__5_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__5_1 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__5_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__5_2 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__6_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__6_1 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__6_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__6_2 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__7_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__7_1 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__7_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__7_2 _NMR_spec_expt.Entry_ID 5854 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5854 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'The reference is described in Cavanagh et al. (1996) page 176.' 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 H 1 TSP 'methyl protons' . . . . ppm 0.00 external direct 1.00000000 external cylindrical . . . . . . . 5854 1 C 13 TSP 'methyl protons' . . . . ppm 0.00 external indirect 0.25144954 . . . . . . . . . 5854 1 N 15 TSP 'methyl protons' . . . . ppm 0.00 external indirect 0.10132900 . . . . . . . . . 5854 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_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_shifts _Assigned_chem_shift_list.Entry_ID 5854 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 5854 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 3 3 MET CA C 13 56.100 0.200 . 1 . . . . 2 . . . 5854 1 2 . 1 1 3 3 MET CB C 13 30.630 0.200 . 1 . . . . 2 . . . 5854 1 3 . 1 1 3 3 MET C C 13 176.220 0.200 . 1 . . . . 2 . . . 5854 1 4 . 1 1 4 4 GLN N N 15 123.380 0.050 . 1 . . . . 3 . . . 5854 1 5 . 1 1 4 4 GLN H H 1 8.000 0.010 . 1 . . . . 3 . . . 5854 1 6 . 1 1 4 4 GLN CA C 13 59.440 0.200 . 1 . . . . 3 . . . 5854 1 7 . 1 1 4 4 GLN CB C 13 27.510 0.200 . 1 . . . . 3 . . . 5854 1 8 . 1 1 4 4 GLN C C 13 177.510 0.200 . 1 . . . . 3 . . . 5854 1 9 . 1 1 5 5 GLU N N 15 118.270 0.050 . 1 . . . . 4 . . . 5854 1 10 . 1 1 5 5 GLU H H 1 7.570 0.010 . 1 . . . . 4 . . . 5854 1 11 . 1 1 5 5 GLU CA C 13 58.910 0.200 . 1 . . . . 4 . . . 5854 1 12 . 1 1 5 5 GLU CB C 13 28.720 0.200 . 1 . . . . 4 . . . 5854 1 13 . 1 1 5 5 GLU C C 13 178.630 0.200 . 1 . . . . 4 . . . 5854 1 14 . 1 1 6 6 LYS N N 15 122.870 0.050 . 1 . . . . 5 . . . 5854 1 15 . 1 1 6 6 LYS H H 1 7.330 0.010 . 1 . . . . 5 . . . 5854 1 16 . 1 1 6 6 LYS CA C 13 59.190 0.200 . 1 . . . . 5 . . . 5854 1 17 . 1 1 6 6 LYS CB C 13 31.990 0.200 . 1 . . . . 5 . . . 5854 1 18 . 1 1 6 6 LYS C C 13 178.000 0.200 . 1 . . . . 5 . . . 5854 1 19 . 1 1 7 7 ILE N N 15 122.330 0.050 . 1 . . . . 6 . . . 5854 1 20 . 1 1 7 7 ILE H H 1 8.310 0.010 . 1 . . . . 6 . . . 5854 1 21 . 1 1 7 7 ILE CA C 13 66.110 0.200 . 1 . . . . 6 . . . 5854 1 22 . 1 1 7 7 ILE CB C 13 36.340 0.200 . 1 . . . . 6 . . . 5854 1 23 . 1 1 7 7 ILE C C 13 181.040 0.200 . 1 . . . . 6 . . . 5854 1 24 . 1 1 8 8 MET N N 15 119.310 0.050 . 1 . . . . 7 . . . 5854 1 25 . 1 1 8 8 MET H H 1 8.080 0.010 . 1 . . . . 7 . . . 5854 1 26 . 1 1 8 8 MET CA C 13 59.900 0.200 . 1 . . . . 7 . . . 5854 1 27 . 1 1 8 8 MET CB C 13 32.970 0.200 . 1 . . . . 7 . . . 5854 1 28 . 1 1 8 8 MET C C 13 178.320 0.200 . 1 . . . . 7 . . . 5854 1 29 . 1 1 9 9 ARG N N 15 118.160 0.050 . 1 . . . . 8 . . . 5854 1 30 . 1 1 9 9 ARG H H 1 7.500 0.010 . 1 . . . . 8 . . . 5854 1 31 . 1 1 9 9 ARG CA C 13 58.410 0.200 . 1 . . . . 8 . . . 5854 1 32 . 1 1 9 9 ARG CB C 13 29.310 0.200 . 1 . . . . 8 . . . 5854 1 33 . 1 1 9 9 ARG C C 13 180.390 0.200 . 1 . . . . 8 . . . 5854 1 34 . 1 1 10 10 GLU N N 15 122.660 0.050 . 1 . . . . 9 . . . 5854 1 35 . 1 1 10 10 GLU H H 1 8.590 0.010 . 1 . . . . 9 . . . 5854 1 36 . 1 1 10 10 GLU CA C 13 58.560 0.200 . 1 . . . . 9 . . . 5854 1 37 . 1 1 10 10 GLU CB C 13 28.420 0.200 . 1 . . . . 9 . . . 5854 1 38 . 1 1 10 10 GLU C C 13 178.040 0.200 . 1 . . . . 9 . . . 5854 1 39 . 1 1 11 11 LEU N N 15 115.320 0.050 . 1 . . . . 10 . . . 5854 1 40 . 1 1 11 11 LEU H H 1 7.890 0.010 . 1 . . . . 10 . . . 5854 1 41 . 1 1 11 11 LEU CA C 13 53.600 0.200 . 1 . . . . 10 . . . 5854 1 42 . 1 1 11 11 LEU CB C 13 40.300 0.200 . 1 . . . . 10 . . . 5854 1 43 . 1 1 11 11 LEU C C 13 176.040 0.200 . 1 . . . . 10 . . . 5854 1 44 . 1 1 12 12 HIS N N 15 113.400 0.050 . 1 . . . . 11 . . . 5854 1 45 . 1 1 12 12 HIS H H 1 7.000 0.010 . 1 . . . . 11 . . . 5854 1 46 . 1 1 12 12 HIS CA C 13 55.940 0.200 . 1 . . . . 11 . . . 5854 1 47 . 1 1 12 12 HIS CB C 13 23.540 0.200 . 1 . . . . 11 . . . 5854 1 48 . 1 1 12 12 HIS C C 13 172.800 0.200 . 1 . . . . 11 . . . 5854 1 49 . 1 1 13 13 VAL N N 15 121.480 0.050 . 1 . . . . 12 . . . 5854 1 50 . 1 1 13 13 VAL H H 1 7.970 0.010 . 1 . . . . 12 . . . 5854 1 51 . 1 1 13 13 VAL CA C 13 61.810 0.200 . 1 . . . . 12 . . . 5854 1 52 . 1 1 13 13 VAL CB C 13 32.200 0.200 . 1 . . . . 12 . . . 5854 1 53 . 1 1 13 13 VAL C C 13 176.350 0.200 . 1 . . . . 12 . . . 5854 1 54 . 1 1 14 14 LYS N N 15 129.640 0.050 . 1 . . . . 13 . . . 5854 1 55 . 1 1 14 14 LYS H H 1 9.090 0.010 . 1 . . . . 13 . . . 5854 1 56 . 1 1 14 14 LYS CA C 13 52.600 0.200 . 1 . . . . 13 . . . 5854 1 57 . 1 1 14 14 LYS CB C 13 33.140 0.200 . 1 . . . . 13 . . . 5854 1 58 . 1 1 14 14 LYS C C 13 174.740 0.200 . 1 . . . . 13 . . . 5854 1 59 . 1 1 15 15 PRO CA C 13 64.230 0.200 . 1 . . . . 14 . . . 5854 1 60 . 1 1 15 15 PRO CB C 13 31.480 0.200 . 1 . . . . 14 . . . 5854 1 61 . 1 1 15 15 PRO C C 13 176.460 0.200 . 1 . . . . 14 . . . 5854 1 62 . 1 1 16 16 SER N N 15 110.900 0.050 . 1 . . . . 15 . . . 5854 1 63 . 1 1 16 16 SER H H 1 7.060 0.010 . 1 . . . . 15 . . . 5854 1 64 . 1 1 16 16 SER CA C 13 55.900 0.200 . 1 . . . . 15 . . . 5854 1 65 . 1 1 16 16 SER CB C 13 63.900 0.200 . 1 . . . . 15 . . . 5854 1 66 . 1 1 16 16 SER C C 13 173.120 0.200 . 1 . . . . 15 . . . 5854 1 67 . 1 1 17 17 ILE N N 15 116.610 0.050 . 1 . . . . 16 . . . 5854 1 68 . 1 1 17 17 ILE H H 1 8.150 0.010 . 1 . . . . 16 . . . 5854 1 69 . 1 1 17 17 ILE CA C 13 58.390 0.200 . 1 . . . . 16 . . . 5854 1 70 . 1 1 17 17 ILE CB C 13 41.800 0.200 . 1 . . . . 16 . . . 5854 1 71 . 1 1 17 17 ILE C C 13 174.670 0.200 . 1 . . . . 16 . . . 5854 1 72 . 1 1 18 18 ASP N N 15 125.030 0.050 . 1 . . . . 17 . . . 5854 1 73 . 1 1 18 18 ASP H H 1 9.080 0.010 . 1 . . . . 17 . . . 5854 1 74 . 1 1 18 18 ASP CA C 13 49.740 0.200 . 1 . . . . 17 . . . 5854 1 75 . 1 1 18 18 ASP CB C 13 41.350 0.200 . 1 . . . . 17 . . . 5854 1 76 . 1 1 18 18 ASP C C 13 175.260 0.200 . 1 . . . . 17 . . . 5854 1 77 . 1 1 19 19 PRO CA C 13 65.320 0.200 . 1 . . . . 18 . . . 5854 1 78 . 1 1 19 19 PRO CB C 13 31.890 0.200 . 1 . . . . 18 . . . 5854 1 79 . 1 1 19 19 PRO C C 13 177.410 0.200 . 1 . . . . 18 . . . 5854 1 80 . 1 1 20 20 LYS N N 15 116.650 0.050 . 1 . . . . 19 . . . 5854 1 81 . 1 1 20 20 LYS H H 1 7.660 0.010 . 1 . . . . 19 . . . 5854 1 82 . 1 1 20 20 LYS CA C 13 59.710 0.200 . 1 . . . . 19 . . . 5854 1 83 . 1 1 20 20 LYS CB C 13 31.370 0.200 . 1 . . . . 19 . . . 5854 1 84 . 1 1 20 20 LYS C C 13 179.040 0.200 . 1 . . . . 19 . . . 5854 1 85 . 1 1 21 21 GLN N N 15 122.580 0.050 . 1 . . . . 20 . . . 5854 1 86 . 1 1 21 21 GLN H H 1 7.330 0.010 . 1 . . . . 20 . . . 5854 1 87 . 1 1 21 21 GLN CA C 13 57.260 0.200 . 1 . . . . 20 . . . 5854 1 88 . 1 1 21 21 GLN CB C 13 28.220 0.200 . 1 . . . . 20 . . . 5854 1 89 . 1 1 21 21 GLN C C 13 177.760 0.200 . 1 . . . . 20 . . . 5854 1 90 . 1 1 22 22 GLU N N 15 118.660 0.050 . 1 . . . . 21 . . . 5854 1 91 . 1 1 22 22 GLU H H 1 8.320 0.010 . 1 . . . . 21 . . . 5854 1 92 . 1 1 22 22 GLU CA C 13 58.590 0.200 . 1 . . . . 21 . . . 5854 1 93 . 1 1 22 22 GLU CB C 13 29.920 0.200 . 1 . . . . 21 . . . 5854 1 94 . 1 1 22 22 GLU C C 13 179.540 0.200 . 1 . . . . 21 . . . 5854 1 95 . 1 1 23 23 ILE N N 15 119.860 0.050 . 1 . . . . 22 . . . 5854 1 96 . 1 1 23 23 ILE H H 1 7.780 0.010 . 1 . . . . 22 . . . 5854 1 97 . 1 1 23 23 ILE CA C 13 65.890 0.200 . 1 . . . . 22 . . . 5854 1 98 . 1 1 23 23 ILE CB C 13 37.560 0.200 . 1 . . . . 22 . . . 5854 1 99 . 1 1 23 23 ILE C C 13 176.630 0.200 . 1 . . . . 22 . . . 5854 1 100 . 1 1 24 24 GLU N N 15 120.200 0.050 . 1 . . . . 23 . . . 5854 1 101 . 1 1 24 24 GLU H H 1 7.520 0.010 . 1 . . . . 23 . . . 5854 1 102 . 1 1 24 24 GLU CA C 13 59.300 0.200 . 1 . . . . 23 . . . 5854 1 103 . 1 1 24 24 GLU CB C 13 28.640 0.200 . 1 . . . . 23 . . . 5854 1 104 . 1 1 24 24 GLU C C 13 179.430 0.200 . 1 . . . . 23 . . . 5854 1 105 . 1 1 25 25 ASP N N 15 120.210 0.050 . 1 . . . . 24 . . . 5854 1 106 . 1 1 25 25 ASP H H 1 8.960 0.010 . 1 . . . . 24 . . . 5854 1 107 . 1 1 25 25 ASP CA C 13 57.020 0.200 . 1 . . . . 24 . . . 5854 1 108 . 1 1 25 25 ASP CB C 13 39.240 0.200 . 1 . . . . 24 . . . 5854 1 109 . 1 1 25 25 ASP C C 13 179.960 0.200 . 1 . . . . 24 . . . 5854 1 110 . 1 1 26 26 ARG N N 15 124.200 0.050 . 1 . . . . 25 . . . 5854 1 111 . 1 1 26 26 ARG H H 1 8.300 0.010 . 1 . . . . 25 . . . 5854 1 112 . 1 1 26 26 ARG CA C 13 60.090 0.200 . 1 . . . . 25 . . . 5854 1 113 . 1 1 26 26 ARG CB C 13 28.980 0.200 . 1 . . . . 25 . . . 5854 1 114 . 1 1 26 26 ARG C C 13 178.330 0.200 . 1 . . . . 25 . . . 5854 1 115 . 1 1 27 27 VAL N N 15 123.100 0.050 . 1 . . . . 26 . . . 5854 1 116 . 1 1 27 27 VAL H H 1 8.630 0.010 . 1 . . . . 26 . . . 5854 1 117 . 1 1 27 27 VAL CA C 13 67.410 0.200 . 1 . . . . 26 . . . 5854 1 118 . 1 1 27 27 VAL CB C 13 30.800 0.200 . 1 . . . . 26 . . . 5854 1 119 . 1 1 27 27 VAL C C 13 178.160 0.200 . 1 . . . . 26 . . . 5854 1 120 . 1 1 28 28 ASN N N 15 118.990 0.050 . 1 . . . . 27 . . . 5854 1 121 . 1 1 28 28 ASN H H 1 8.360 0.010 . 1 . . . . 27 . . . 5854 1 122 . 1 1 28 28 ASN CA C 13 56.170 0.200 . 1 . . . . 27 . . . 5854 1 123 . 1 1 28 28 ASN CB C 13 37.210 0.200 . 1 . . . . 27 . . . 5854 1 124 . 1 1 28 28 ASN C C 13 177.630 0.200 . 1 . . . . 27 . . . 5854 1 125 . 1 1 29 29 PHE N N 15 122.840 0.050 . 1 . . . . 28 . . . 5854 1 126 . 1 1 29 29 PHE H H 1 7.950 0.010 . 1 . . . . 28 . . . 5854 1 127 . 1 1 29 29 PHE CA C 13 58.960 0.200 . 1 . . . . 28 . . . 5854 1 128 . 1 1 29 29 PHE CB C 13 37.760 0.200 . 1 . . . . 28 . . . 5854 1 129 . 1 1 29 29 PHE C C 13 175.270 0.200 . 1 . . . . 28 . . . 5854 1 130 . 1 1 30 30 LEU N N 15 120.290 0.050 . 1 . . . . 29 . . . 5854 1 131 . 1 1 30 30 LEU H H 1 7.170 0.010 . 1 . . . . 29 . . . 5854 1 132 . 1 1 30 30 LEU CA C 13 57.740 0.200 . 1 . . . . 29 . . . 5854 1 133 . 1 1 30 30 LEU CB C 13 39.640 0.200 . 1 . . . . 29 . . . 5854 1 134 . 1 1 30 30 LEU C C 13 178.850 0.200 . 1 . . . . 29 . . . 5854 1 135 . 1 1 31 31 LYS N N 15 117.420 0.050 . 1 . . . . 30 . . . 5854 1 136 . 1 1 31 31 LYS H H 1 8.030 0.010 . 1 . . . . 30 . . . 5854 1 137 . 1 1 31 31 LYS CA C 13 59.660 0.200 . 1 . . . . 30 . . . 5854 1 138 . 1 1 31 31 LYS CB C 13 31.570 0.200 . 1 . . . . 30 . . . 5854 1 139 . 1 1 31 31 LYS C C 13 178.500 0.200 . 1 . . . . 30 . . . 5854 1 140 . 1 1 32 32 GLN N N 15 120.080 0.050 . 1 . . . . 31 . . . 5854 1 141 . 1 1 32 32 GLN H H 1 8.680 0.010 . 1 . . . . 31 . . . 5854 1 142 . 1 1 32 32 GLN CA C 13 58.120 0.200 . 1 . . . . 31 . . . 5854 1 143 . 1 1 32 32 GLN CB C 13 27.930 0.200 . 1 . . . . 31 . . . 5854 1 144 . 1 1 32 32 GLN C C 13 179.350 0.200 . 1 . . . . 31 . . . 5854 1 145 . 1 1 33 33 TYR N N 15 123.330 0.050 . 1 . . . . 32 . . . 5854 1 146 . 1 1 33 33 TYR H H 1 8.520 0.010 . 1 . . . . 32 . . . 5854 1 147 . 1 1 33 33 TYR CA C 13 61.980 0.200 . 1 . . . . 32 . . . 5854 1 148 . 1 1 33 33 TYR CB C 13 37.570 0.200 . 1 . . . . 32 . . . 5854 1 149 . 1 1 33 33 TYR C C 13 179.230 0.200 . 1 . . . . 32 . . . 5854 1 150 . 1 1 34 34 VAL N N 15 121.210 0.050 . 1 . . . . 33 . . . 5854 1 151 . 1 1 34 34 VAL H H 1 7.690 0.010 . 1 . . . . 33 . . . 5854 1 152 . 1 1 34 34 VAL CA C 13 65.680 0.200 . 1 . . . . 33 . . . 5854 1 153 . 1 1 34 34 VAL CB C 13 30.280 0.200 . 1 . . . . 33 . . . 5854 1 154 . 1 1 34 34 VAL C C 13 177.500 0.200 . 1 . . . . 33 . . . 5854 1 155 . 1 1 35 35 LYS N N 15 122.500 0.050 . 1 . . . . 34 . . . 5854 1 156 . 1 1 35 35 LYS H H 1 7.580 0.010 . 1 . . . . 34 . . . 5854 1 157 . 1 1 35 35 LYS CA C 13 58.900 0.200 . 1 . . . . 34 . . . 5854 1 158 . 1 1 35 35 LYS CB C 13 31.270 0.200 . 1 . . . . 34 . . . 5854 1 159 . 1 1 35 35 LYS C C 13 179.290 0.200 . 1 . . . . 34 . . . 5854 1 160 . 1 1 36 36 LYS N N 15 120.570 0.050 . 1 . . . . 35 . . . 5854 1 161 . 1 1 36 36 LYS H H 1 7.900 0.010 . 1 . . . . 35 . . . 5854 1 162 . 1 1 36 36 LYS CA C 13 57.480 0.200 . 1 . . . . 35 . . . 5854 1 163 . 1 1 36 36 LYS CB C 13 31.160 0.200 . 1 . . . . 35 . . . 5854 1 164 . 1 1 36 36 LYS C C 13 178.460 0.200 . 1 . . . . 35 . . . 5854 1 165 . 1 1 37 37 THR N N 15 107.690 0.050 . 1 . . . . 36 . . . 5854 1 166 . 1 1 37 37 THR H H 1 7.370 0.010 . 1 . . . . 36 . . . 5854 1 167 . 1 1 37 37 THR CA C 13 62.640 0.200 . 1 . . . . 36 . . . 5854 1 168 . 1 1 37 37 THR CB C 13 70.780 0.200 . 1 . . . . 36 . . . 5854 1 169 . 1 1 37 37 THR C C 13 176.690 0.200 . 1 . . . . 36 . . . 5854 1 170 . 1 1 38 38 GLY N N 15 112.490 0.050 . 1 . . . . 37 . . . 5854 1 171 . 1 1 38 38 GLY H H 1 7.790 0.010 . 1 . . . . 37 . . . 5854 1 172 . 1 1 38 38 GLY CA C 13 45.540 0.200 . 1 . . . . 37 . . . 5854 1 173 . 1 1 38 38 GLY C C 13 174.260 0.200 . 1 . . . . 37 . . . 5854 1 174 . 1 1 39 39 ALA N N 15 122.740 0.050 . 1 . . . . 38 . . . 5854 1 175 . 1 1 39 39 ALA H H 1 7.230 0.010 . 1 . . . . 38 . . . 5854 1 176 . 1 1 39 39 ALA CA C 13 51.230 0.200 . 1 . . . . 38 . . . 5854 1 177 . 1 1 39 39 ALA CB C 13 19.010 0.200 . 1 . . . . 38 . . . 5854 1 178 . 1 1 39 39 ALA C C 13 176.340 0.200 . 1 . . . . 38 . . . 5854 1 179 . 1 1 40 40 LYS N N 15 115.500 0.050 . 1 . . . . 39 . . . 5854 1 180 . 1 1 40 40 LYS H H 1 8.270 0.010 . 1 . . . . 39 . . . 5854 1 181 . 1 1 40 40 LYS CA C 13 55.090 0.200 . 1 . . . . 39 . . . 5854 1 182 . 1 1 40 40 LYS CB C 13 30.570 0.200 . 1 . . . . 39 . . . 5854 1 183 . 1 1 40 40 LYS C C 13 175.550 0.200 . 1 . . . . 39 . . . 5854 1 184 . 1 1 41 41 GLY N N 15 103.970 0.050 . 1 . . . . 40 . . . 5854 1 185 . 1 1 41 41 GLY H H 1 6.550 0.010 . 1 . . . . 40 . . . 5854 1 186 . 1 1 41 41 GLY CA C 13 43.160 0.200 . 1 . . . . 40 . . . 5854 1 187 . 1 1 41 41 GLY C C 13 171.920 0.200 . 1 . . . . 40 . . . 5854 1 188 . 1 1 42 42 PHE N N 15 118.810 0.050 . 1 . . . . 41 . . . 5854 1 189 . 1 1 42 42 PHE H H 1 8.160 0.010 . 1 . . . . 41 . . . 5854 1 190 . 1 1 42 42 PHE CA C 13 54.820 0.200 . 1 . . . . 41 . . . 5854 1 191 . 1 1 42 42 PHE CB C 13 44.460 0.200 . 1 . . . . 41 . . . 5854 1 192 . 1 1 42 42 PHE C C 13 172.760 0.200 . 1 . . . . 41 . . . 5854 1 193 . 1 1 43 43 VAL N N 15 122.070 0.050 . 1 . . . . 42 . . . 5854 1 194 . 1 1 43 43 VAL H H 1 8.940 0.010 . 1 . . . . 42 . . . 5854 1 195 . 1 1 43 43 VAL CA C 13 58.250 0.200 . 1 . . . . 42 . . . 5854 1 196 . 1 1 43 43 VAL CB C 13 34.320 0.200 . 1 . . . . 42 . . . 5854 1 197 . 1 1 43 43 VAL C C 13 171.980 0.200 . 1 . . . . 42 . . . 5854 1 198 . 1 1 44 44 LEU N N 15 126.530 0.050 . 1 . . . . 43 . . . 5854 1 199 . 1 1 44 44 LEU H H 1 7.670 0.010 . 1 . . . . 43 . . . 5854 1 200 . 1 1 44 44 LEU CA C 13 54.010 0.200 . 1 . . . . 43 . . . 5854 1 201 . 1 1 44 44 LEU CB C 13 46.270 0.200 . 1 . . . . 43 . . . 5854 1 202 . 1 1 44 44 LEU C C 13 175.230 0.200 . 1 . . . . 43 . . . 5854 1 203 . 1 1 45 45 GLY N N 15 115.160 0.050 . 1 . . . . 44 . . . 5854 1 204 . 1 1 45 45 GLY H H 1 8.100 0.010 . 1 . . . . 44 . . . 5854 1 205 . 1 1 45 45 GLY CA C 13 44.410 0.200 . 1 . . . . 44 . . . 5854 1 206 . 1 1 45 45 GLY C C 13 173.300 0.200 . 1 . . . . 44 . . . 5854 1 207 . 1 1 46 46 ILE N N 15 128.120 0.050 . 1 . . . . 45 . . . 5854 1 208 . 1 1 46 46 ILE H H 1 8.610 0.010 . 1 . . . . 45 . . . 5854 1 209 . 1 1 46 46 ILE CA C 13 57.380 0.200 . 1 . . . . 45 . . . 5854 1 210 . 1 1 46 46 ILE CB C 13 37.090 0.200 . 1 . . . . 45 . . . 5854 1 211 . 1 1 46 46 ILE C C 13 175.760 0.200 . 1 . . . . 45 . . . 5854 1 212 . 1 1 48 48 GLY CA C 13 44.270 0.200 . 1 . . . . 47 . . . 5854 1 213 . 1 1 48 48 GLY C C 13 173.280 0.200 . 1 . . . . 47 . . . 5854 1 214 . 1 1 49 49 GLY N N 15 108.980 0.050 . 1 . . . . 48 . . . 5854 1 215 . 1 1 49 49 GLY H H 1 7.970 0.010 . 1 . . . . 48 . . . 5854 1 216 . 1 1 49 49 GLY CA C 13 43.920 0.200 . 1 . . . . 48 . . . 5854 1 217 . 1 1 49 49 GLY C C 13 174.670 0.200 . 1 . . . . 48 . . . 5854 1 218 . 1 1 50 50 GLN CA C 13 59.420 0.200 . 1 . . . . 49 . . . 5854 1 219 . 1 1 50 50 GLN CB C 13 28.660 0.200 . 1 . . . . 49 . . . 5854 1 220 . 1 1 50 50 GLN C C 13 177.010 0.200 . 1 . . . . 49 . . . 5854 1 221 . 1 1 51 51 ASP N N 15 120.530 0.050 . 1 . . . . 50 . . . 5854 1 222 . 1 1 51 51 ASP H H 1 8.330 0.010 . 1 . . . . 50 . . . 5854 1 223 . 1 1 51 51 ASP CA C 13 57.040 0.200 . 1 . . . . 50 . . . 5854 1 224 . 1 1 51 51 ASP CB C 13 39.040 0.200 . 1 . . . . 50 . . . 5854 1 225 . 1 1 51 51 ASP C C 13 178.020 0.200 . 1 . . . . 50 . . . 5854 1 226 . 1 1 52 52 SER N N 15 115.350 0.050 . 1 . . . . 51 . . . 5854 1 227 . 1 1 52 52 SER H H 1 8.650 0.010 . 1 . . . . 51 . . . 5854 1 228 . 1 1 52 52 SER CA C 13 60.930 0.200 . 1 . . . . 51 . . . 5854 1 229 . 1 1 52 52 SER CB C 13 62.640 0.200 . 1 . . . . 51 . . . 5854 1 230 . 1 1 53 53 THR N N 15 123.140 0.050 . 1 . . . . 52 . . . 5854 1 231 . 1 1 53 53 THR H H 1 7.930 0.010 . 1 . . . . 52 . . . 5854 1 232 . 1 1 53 53 THR CA C 13 59.000 0.200 . 1 . . . . 52 . . . 5854 1 233 . 1 1 53 53 THR CB C 13 66.790 0.200 . 1 . . . . 52 . . . 5854 1 234 . 1 1 53 53 THR C C 13 175.270 0.200 . 1 . . . . 52 . . . 5854 1 235 . 1 1 54 54 LEU N N 15 122.730 0.050 . 1 . . . . 53 . . . 5854 1 236 . 1 1 54 54 LEU H H 1 8.120 0.010 . 1 . . . . 53 . . . 5854 1 237 . 1 1 54 54 LEU CA C 13 57.880 0.200 . 1 . . . . 53 . . . 5854 1 238 . 1 1 54 54 LEU CB C 13 39.590 0.200 . 1 . . . . 53 . . . 5854 1 239 . 1 1 54 54 LEU C C 13 177.310 0.200 . 1 . . . . 53 . . . 5854 1 240 . 1 1 55 55 ALA N N 15 119.710 0.050 . 1 . . . . 54 . . . 5854 1 241 . 1 1 55 55 ALA H H 1 8.370 0.010 . 1 . . . . 54 . . . 5854 1 242 . 1 1 55 55 ALA CA C 13 55.100 0.200 . 1 . . . . 54 . . . 5854 1 243 . 1 1 55 55 ALA CB C 13 16.980 0.200 . 1 . . . . 54 . . . 5854 1 244 . 1 1 55 55 ALA C C 13 177.890 0.200 . 1 . . . . 54 . . . 5854 1 245 . 1 1 56 56 GLY N N 15 105.390 0.050 . 1 . . . . 55 . . . 5854 1 246 . 1 1 56 56 GLY H H 1 8.270 0.010 . 1 . . . . 55 . . . 5854 1 247 . 1 1 56 56 GLY CA C 13 46.460 0.200 . 1 . . . . 55 . . . 5854 1 248 . 1 1 56 56 GLY C C 13 173.830 0.200 . 1 . . . . 55 . . . 5854 1 249 . 1 1 57 57 ARG N N 15 122.870 0.050 . 1 . . . . 56 . . . 5854 1 250 . 1 1 57 57 ARG H H 1 8.050 0.010 . 1 . . . . 56 . . . 5854 1 251 . 1 1 57 57 ARG CA C 13 56.930 0.200 . 1 . . . . 56 . . . 5854 1 252 . 1 1 57 57 ARG CB C 13 27.960 0.200 . 1 . . . . 56 . . . 5854 1 253 . 1 1 57 57 ARG C C 13 177.630 0.200 . 1 . . . . 56 . . . 5854 1 254 . 1 1 58 58 LEU N N 15 117.240 0.050 . 1 . . . . 57 . . . 5854 1 255 . 1 1 58 58 LEU H H 1 7.700 0.010 . 1 . . . . 57 . . . 5854 1 256 . 1 1 58 58 LEU CA C 13 57.530 0.200 . 1 . . . . 57 . . . 5854 1 257 . 1 1 58 58 LEU CB C 13 39.610 0.200 . 1 . . . . 57 . . . 5854 1 258 . 1 1 58 58 LEU C C 13 177.600 0.200 . 1 . . . . 57 . . . 5854 1 259 . 1 1 59 59 ALA N N 15 121.740 0.050 . 1 . . . . 58 . . . 5854 1 260 . 1 1 59 59 ALA H H 1 7.400 0.010 . 1 . . . . 58 . . . 5854 1 261 . 1 1 59 59 ALA CA C 13 54.270 0.200 . 1 . . . . 58 . . . 5854 1 262 . 1 1 59 59 ALA CB C 13 16.470 0.200 . 1 . . . . 58 . . . 5854 1 263 . 1 1 59 59 ALA C C 13 178.360 0.200 . 1 . . . . 58 . . . 5854 1 264 . 1 1 60 60 GLN N N 15 120.640 0.050 . 1 . . . . 59 . . . 5854 1 265 . 1 1 60 60 GLN H H 1 7.500 0.010 . 1 . . . . 59 . . . 5854 1 266 . 1 1 60 60 GLN CA C 13 56.970 0.200 . 1 . . . . 59 . . . 5854 1 267 . 1 1 60 60 GLN CB C 13 26.880 0.200 . 1 . . . . 59 . . . 5854 1 268 . 1 1 60 60 GLN C C 13 178.460 0.200 . 1 . . . . 59 . . . 5854 1 269 . 1 1 61 61 LEU N N 15 119.900 0.050 . 1 . . . . 60 . . . 5854 1 270 . 1 1 61 61 LEU H H 1 8.020 0.010 . 1 . . . . 60 . . . 5854 1 271 . 1 1 61 61 LEU CA C 13 57.400 0.200 . 1 . . . . 60 . . . 5854 1 272 . 1 1 61 61 LEU CB C 13 40.530 0.200 . 1 . . . . 60 . . . 5854 1 273 . 1 1 61 61 LEU C C 13 181.130 0.200 . 1 . . . . 60 . . . 5854 1 274 . 1 1 62 62 ALA N N 15 123.330 0.050 . 1 . . . . 61 . . . 5854 1 275 . 1 1 62 62 ALA H H 1 8.230 0.010 . 1 . . . . 61 . . . 5854 1 276 . 1 1 62 62 ALA CA C 13 55.340 0.200 . 1 . . . . 61 . . . 5854 1 277 . 1 1 62 62 ALA CB C 13 18.270 0.200 . 1 . . . . 61 . . . 5854 1 278 . 1 1 62 62 ALA C C 13 179.790 0.200 . 1 . . . . 61 . . . 5854 1 279 . 1 1 63 63 VAL N N 15 114.150 0.050 . 1 . . . . 62 . . . 5854 1 280 . 1 1 63 63 VAL H H 1 8.310 0.010 . 1 . . . . 62 . . . 5854 1 281 . 1 1 63 63 VAL CA C 13 65.670 0.200 . 1 . . . . 62 . . . 5854 1 282 . 1 1 63 63 VAL CB C 13 29.800 0.200 . 1 . . . . 62 . . . 5854 1 283 . 1 1 63 63 VAL C C 13 178.410 0.200 . 1 . . . . 62 . . . 5854 1 284 . 1 1 64 64 GLU N N 15 123.180 0.050 . 1 . . . . 63 . . . 5854 1 285 . 1 1 64 64 GLU H H 1 8.130 0.010 . 1 . . . . 63 . . . 5854 1 286 . 1 1 64 64 GLU CA C 13 59.700 0.200 . 1 . . . . 63 . . . 5854 1 287 . 1 1 64 64 GLU CB C 13 28.150 0.200 . 1 . . . . 63 . . . 5854 1 288 . 1 1 64 64 GLU C C 13 179.720 0.200 . 1 . . . . 63 . . . 5854 1 289 . 1 1 65 65 SER N N 15 116.320 0.050 . 1 . . . . 64 . . . 5854 1 290 . 1 1 65 65 SER H H 1 7.700 0.010 . 1 . . . . 64 . . . 5854 1 291 . 1 1 65 65 SER CA C 13 60.470 0.200 . 1 . . . . 64 . . . 5854 1 292 . 1 1 65 65 SER CB C 13 62.040 0.200 . 1 . . . . 64 . . . 5854 1 293 . 1 1 65 65 SER C C 13 177.500 0.200 . 1 . . . . 64 . . . 5854 1 294 . 1 1 66 66 ILE N N 15 121.930 0.050 . 1 . . . . 65 . . . 5854 1 295 . 1 1 66 66 ILE H H 1 8.110 0.010 . 1 . . . . 65 . . . 5854 1 296 . 1 1 66 66 ILE CA C 13 64.670 0.200 . 1 . . . . 65 . . . 5854 1 297 . 1 1 66 66 ILE CB C 13 36.770 0.200 . 1 . . . . 65 . . . 5854 1 298 . 1 1 66 66 ILE C C 13 179.500 0.200 . 1 . . . . 65 . . . 5854 1 299 . 1 1 67 67 ARG N N 15 120.650 0.050 . 1 . . . . 66 . . . 5854 1 300 . 1 1 67 67 ARG H H 1 8.100 0.010 . 1 . . . . 66 . . . 5854 1 301 . 1 1 67 67 ARG CA C 13 59.720 0.200 . 1 . . . . 66 . . . 5854 1 302 . 1 1 67 67 ARG CB C 13 29.920 0.200 . 1 . . . . 66 . . . 5854 1 303 . 1 1 67 67 ARG C C 13 181.290 0.200 . 1 . . . . 66 . . . 5854 1 304 . 1 1 68 68 GLU N N 15 124.930 0.050 . 1 . . . . 67 . . . 5854 1 305 . 1 1 68 68 GLU H H 1 8.250 0.010 . 1 . . . . 67 . . . 5854 1 306 . 1 1 68 68 GLU CA C 13 58.820 0.200 . 1 . . . . 67 . . . 5854 1 307 . 1 1 68 68 GLU CB C 13 28.500 0.200 . 1 . . . . 67 . . . 5854 1 308 . 1 1 68 68 GLU C C 13 178.260 0.200 . 1 . . . . 67 . . . 5854 1 309 . 1 1 69 69 GLU N N 15 118.060 0.050 . 1 . . . . 68 . . . 5854 1 310 . 1 1 69 69 GLU H H 1 7.440 0.010 . 1 . . . . 68 . . . 5854 1 311 . 1 1 69 69 GLU CA C 13 55.710 0.200 . 1 . . . . 68 . . . 5854 1 312 . 1 1 69 69 GLU CB C 13 28.760 0.200 . 1 . . . . 68 . . . 5854 1 313 . 1 1 69 69 GLU C C 13 176.700 0.200 . 1 . . . . 68 . . . 5854 1 314 . 1 1 70 70 GLY N N 15 109.050 0.050 . 1 . . . . 69 . . . 5854 1 315 . 1 1 70 70 GLY H H 1 7.770 0.010 . 1 . . . . 69 . . . 5854 1 316 . 1 1 70 70 GLY CA C 13 44.720 0.200 . 1 . . . . 69 . . . 5854 1 317 . 1 1 70 70 GLY C C 13 174.990 0.200 . 1 . . . . 69 . . . 5854 1 318 . 1 1 71 71 GLY N N 15 111.070 0.050 . 1 . . . . 70 . . . 5854 1 319 . 1 1 71 71 GLY H H 1 8.100 0.010 . 1 . . . . 70 . . . 5854 1 320 . 1 1 71 71 GLY CA C 13 43.430 0.200 . 1 . . . . 70 . . . 5854 1 321 . 1 1 71 71 GLY C C 13 171.580 0.200 . 1 . . . . 70 . . . 5854 1 322 . 1 1 72 72 ASP N N 15 119.840 0.050 . 1 . . . . 71 . . . 5854 1 323 . 1 1 72 72 ASP H H 1 8.060 0.010 . 1 . . . . 71 . . . 5854 1 324 . 1 1 72 72 ASP CA C 13 52.800 0.200 . 1 . . . . 71 . . . 5854 1 325 . 1 1 72 72 ASP CB C 13 41.950 0.200 . 1 . . . . 71 . . . 5854 1 326 . 1 1 72 72 ASP C C 13 174.480 0.200 . 1 . . . . 71 . . . 5854 1 327 . 1 1 73 73 ALA N N 15 124.900 0.050 . 1 . . . . 72 . . . 5854 1 328 . 1 1 73 73 ALA H H 1 7.270 0.010 . 1 . . . . 72 . . . 5854 1 329 . 1 1 73 73 ALA CA C 13 50.950 0.200 . 1 . . . . 72 . . . 5854 1 330 . 1 1 73 73 ALA CB C 13 21.230 0.200 . 1 . . . . 72 . . . 5854 1 331 . 1 1 73 73 ALA C C 13 175.330 0.200 . 1 . . . . 72 . . . 5854 1 332 . 1 1 74 74 GLN N N 15 117.940 0.050 . 1 . . . . 73 . . . 5854 1 333 . 1 1 74 74 GLN H H 1 8.240 0.010 . 1 . . . . 73 . . . 5854 1 334 . 1 1 74 74 GLN CA C 13 53.840 0.200 . 1 . . . . 73 . . . 5854 1 335 . 1 1 74 74 GLN CB C 13 32.930 0.200 . 1 . . . . 73 . . . 5854 1 336 . 1 1 74 74 GLN C C 13 173.400 0.200 . 1 . . . . 73 . . . 5854 1 337 . 1 1 75 75 PHE N N 15 125.300 0.050 . 1 . . . . 74 . . . 5854 1 338 . 1 1 75 75 PHE H H 1 9.380 0.010 . 1 . . . . 74 . . . 5854 1 339 . 1 1 75 75 PHE CA C 13 53.750 0.200 . 1 . . . . 74 . . . 5854 1 340 . 1 1 75 75 PHE CB C 13 39.320 0.200 . 1 . . . . 74 . . . 5854 1 341 . 1 1 75 75 PHE C C 13 172.940 0.200 . 1 . . . . 74 . . . 5854 1 342 . 1 1 76 76 ILE N N 15 127.440 0.050 . 1 . . . . 75 . . . 5854 1 343 . 1 1 76 76 ILE H H 1 8.060 0.010 . 1 . . . . 75 . . . 5854 1 344 . 1 1 76 76 ILE CA C 13 60.150 0.200 . 1 . . . . 75 . . . 5854 1 345 . 1 1 76 76 ILE CB C 13 37.650 0.200 . 1 . . . . 75 . . . 5854 1 346 . 1 1 76 76 ILE C C 13 172.700 0.200 . 1 . . . . 75 . . . 5854 1 347 . 1 1 77 77 ALA N N 15 130.180 0.050 . 1 . . . . 76 . . . 5854 1 348 . 1 1 77 77 ALA H H 1 7.480 0.010 . 1 . . . . 76 . . . 5854 1 349 . 1 1 77 77 ALA CA C 13 48.890 0.200 . 1 . . . . 76 . . . 5854 1 350 . 1 1 77 77 ALA CB C 13 19.080 0.200 . 1 . . . . 76 . . . 5854 1 351 . 1 1 77 77 ALA C C 13 176.050 0.200 . 1 . . . . 76 . . . 5854 1 352 . 1 1 78 78 VAL N N 15 122.600 0.050 . 1 . . . . 77 . . . 5854 1 353 . 1 1 78 78 VAL H H 1 8.620 0.010 . 1 . . . . 77 . . . 5854 1 354 . 1 1 78 78 VAL CA C 13 57.220 0.200 . 1 . . . . 77 . . . 5854 1 355 . 1 1 78 78 VAL CB C 13 35.100 0.200 . 1 . . . . 77 . . . 5854 1 356 . 1 1 78 78 VAL C C 13 174.880 0.200 . 1 . . . . 77 . . . 5854 1 357 . 1 1 79 79 ARG N N 15 130.860 0.050 . 1 . . . . 78 . . . 5854 1 358 . 1 1 79 79 ARG H H 1 8.480 0.010 . 1 . . . . 78 . . . 5854 1 359 . 1 1 79 79 ARG CA C 13 55.520 0.200 . 1 . . . . 78 . . . 5854 1 360 . 1 1 79 79 ARG CB C 13 30.470 0.200 . 1 . . . . 78 . . . 5854 1 361 . 1 1 79 79 ARG C C 13 175.170 0.200 . 1 . . . . 78 . . . 5854 1 362 . 1 1 80 80 LEU N N 15 125.850 0.050 . 1 . . . . 79 . . . 5854 1 363 . 1 1 80 80 LEU H H 1 8.720 0.010 . 1 . . . . 79 . . . 5854 1 364 . 1 1 80 80 LEU CA C 13 51.510 0.200 . 1 . . . . 79 . . . 5854 1 365 . 1 1 80 80 LEU CB C 13 42.220 0.200 . 1 . . . . 79 . . . 5854 1 366 . 1 1 80 80 LEU C C 13 173.800 0.200 . 1 . . . . 79 . . . 5854 1 367 . 1 1 81 81 PRO CA C 13 62.750 0.200 . 1 . . . . 80 . . . 5854 1 368 . 1 1 81 81 PRO CB C 13 31.310 0.200 . 1 . . . . 80 . . . 5854 1 369 . 1 1 81 81 PRO C C 13 174.200 0.200 . 1 . . . . 80 . . . 5854 1 370 . 1 1 82 82 HIS N N 15 121.990 0.050 . 1 . . . . 81 . . . 5854 1 371 . 1 1 82 82 HIS H H 1 8.410 0.010 . 1 . . . . 81 . . . 5854 1 372 . 1 1 82 82 HIS CA C 13 55.420 0.200 . 1 . . . . 81 . . . 5854 1 373 . 1 1 82 82 HIS CB C 13 28.540 0.200 . 1 . . . . 81 . . . 5854 1 374 . 1 1 82 82 HIS C C 13 174.200 0.200 . 1 . . . . 81 . . . 5854 1 375 . 1 1 83 83 GLY N N 15 117.540 0.050 . 1 . . . . 82 . . . 5854 1 376 . 1 1 83 83 GLY H H 1 9.030 0.010 . 1 . . . . 82 . . . 5854 1 377 . 1 1 83 83 GLY CA C 13 44.650 0.200 . 1 . . . . 82 . . . 5854 1 378 . 1 1 83 83 GLY C C 13 173.970 0.200 . 1 . . . . 82 . . . 5854 1 379 . 1 1 84 84 THR N N 15 115.060 0.050 . 1 . . . . 83 . . . 5854 1 380 . 1 1 84 84 THR H H 1 7.900 0.010 . 1 . . . . 83 . . . 5854 1 381 . 1 1 84 84 THR CA C 13 61.830 0.200 . 1 . . . . 83 . . . 5854 1 382 . 1 1 84 84 THR CB C 13 69.080 0.200 . 1 . . . . 83 . . . 5854 1 383 . 1 1 84 84 THR C C 13 175.180 0.200 . 1 . . . . 83 . . . 5854 1 384 . 1 1 85 85 GLN N N 15 125.060 0.050 . 1 . . . . 84 . . . 5854 1 385 . 1 1 85 85 GLN H H 1 8.450 0.010 . 1 . . . . 84 . . . 5854 1 386 . 1 1 85 85 GLN CA C 13 55.360 0.200 . 1 . . . . 84 . . . 5854 1 387 . 1 1 85 85 GLN CB C 13 28.980 0.200 . 1 . . . . 84 . . . 5854 1 388 . 1 1 85 85 GLN C C 13 175.990 0.200 . 1 . . . . 84 . . . 5854 1 389 . 1 1 86 86 GLN N N 15 123.170 0.050 . 1 . . . . 85 . . . 5854 1 390 . 1 1 86 86 GLN H H 1 8.300 0.010 . 1 . . . . 85 . . . 5854 1 391 . 1 1 86 86 GLN CA C 13 56.150 0.200 . 1 . . . . 85 . . . 5854 1 392 . 1 1 86 86 GLN CB C 13 29.260 0.200 . 1 . . . . 85 . . . 5854 1 393 . 1 1 86 86 GLN C C 13 176.150 0.200 . 1 . . . . 85 . . . 5854 1 394 . 1 1 87 87 ASP N N 15 121.120 0.050 . 1 . . . . 86 . . . 5854 1 395 . 1 1 87 87 ASP H H 1 8.490 0.010 . 1 . . . . 86 . . . 5854 1 396 . 1 1 87 87 ASP CA C 13 53.890 0.200 . 1 . . . . 86 . . . 5854 1 397 . 1 1 87 87 ASP CB C 13 40.260 0.200 . 1 . . . . 86 . . . 5854 1 398 . 1 1 87 87 ASP C C 13 176.470 0.200 . 1 . . . . 86 . . . 5854 1 399 . 1 1 88 88 GLU N N 15 123.550 0.050 . 1 . . . . 87 . . . 5854 1 400 . 1 1 88 88 GLU H H 1 8.170 0.010 . 1 . . . . 87 . . . 5854 1 401 . 1 1 88 88 GLU CA C 13 56.940 0.200 . 1 . . . . 87 . . . 5854 1 402 . 1 1 88 88 GLU CB C 13 29.610 0.200 . 1 . . . . 87 . . . 5854 1 403 . 1 1 88 88 GLU C C 13 175.430 0.200 . 1 . . . . 87 . . . 5854 1 404 . 1 1 89 89 ASP N N 15 122.310 0.050 . 1 . . . . 88 . . . 5854 1 405 . 1 1 89 89 ASP H H 1 8.340 0.010 . 1 . . . . 88 . . . 5854 1 406 . 1 1 89 89 ASP CA C 13 56.690 0.200 . 1 . . . . 88 . . . 5854 1 407 . 1 1 89 89 ASP CB C 13 39.860 0.200 . 1 . . . . 88 . . . 5854 1 408 . 1 1 89 89 ASP C C 13 178.590 0.200 . 1 . . . . 88 . . . 5854 1 409 . 1 1 90 90 ASP N N 15 121.850 0.050 . 1 . . . . 89 . . . 5854 1 410 . 1 1 90 90 ASP H H 1 8.350 0.010 . 1 . . . . 89 . . . 5854 1 411 . 1 1 90 90 ASP CA C 13 56.740 0.200 . 1 . . . . 89 . . . 5854 1 412 . 1 1 90 90 ASP CB C 13 39.270 0.200 . 1 . . . . 89 . . . 5854 1 413 . 1 1 90 90 ASP C C 13 178.090 0.200 . 1 . . . . 89 . . . 5854 1 414 . 1 1 91 91 ALA N N 15 124.880 0.050 . 1 . . . . 90 . . . 5854 1 415 . 1 1 91 91 ALA H H 1 8.090 0.010 . 1 . . . . 90 . . . 5854 1 416 . 1 1 91 91 ALA CA C 13 54.810 0.200 . 1 . . . . 90 . . . 5854 1 417 . 1 1 91 91 ALA CB C 13 16.750 0.200 . 1 . . . . 90 . . . 5854 1 418 . 1 1 91 91 ALA C C 13 179.020 0.200 . 1 . . . . 90 . . . 5854 1 419 . 1 1 92 92 GLN N N 15 117.290 0.050 . 1 . . . . 91 . . . 5854 1 420 . 1 1 92 92 GLN H H 1 8.130 0.010 . 1 . . . . 91 . . . 5854 1 421 . 1 1 92 92 GLN CA C 13 58.510 0.200 . 1 . . . . 91 . . . 5854 1 422 . 1 1 92 92 GLN CB C 13 27.050 0.200 . 1 . . . . 91 . . . 5854 1 423 . 1 1 92 92 GLN C C 13 179.260 0.200 . 1 . . . . 91 . . . 5854 1 424 . 1 1 93 93 LEU N N 15 123.750 0.050 . 1 . . . . 92 . . . 5854 1 425 . 1 1 93 93 LEU H H 1 7.880 0.010 . 1 . . . . 92 . . . 5854 1 426 . 1 1 93 93 LEU CA C 13 57.450 0.200 . 1 . . . . 92 . . . 5854 1 427 . 1 1 93 93 LEU CB C 13 40.520 0.200 . 1 . . . . 92 . . . 5854 1 428 . 1 1 93 93 LEU C C 13 179.340 0.200 . 1 . . . . 92 . . . 5854 1 429 . 1 1 94 94 ALA N N 15 123.180 0.050 . 1 . . . . 93 . . . 5854 1 430 . 1 1 94 94 ALA H H 1 8.200 0.010 . 1 . . . . 93 . . . 5854 1 431 . 1 1 94 94 ALA CA C 13 55.230 0.200 . 1 . . . . 93 . . . 5854 1 432 . 1 1 94 94 ALA CB C 13 17.530 0.200 . 1 . . . . 93 . . . 5854 1 433 . 1 1 94 94 ALA C C 13 180.520 0.200 . 1 . . . . 93 . . . 5854 1 434 . 1 1 95 95 LEU N N 15 120.180 0.050 . 1 . . . . 94 . . . 5854 1 435 . 1 1 95 95 LEU H H 1 8.240 0.010 . 1 . . . . 94 . . . 5854 1 436 . 1 1 95 95 LEU CA C 13 58.370 0.200 . 1 . . . . 94 . . . 5854 1 437 . 1 1 95 95 LEU CB C 13 40.600 0.200 . 1 . . . . 94 . . . 5854 1 438 . 1 1 95 95 LEU C C 13 179.790 0.200 . 1 . . . . 94 . . . 5854 1 439 . 1 1 96 96 LYS N N 15 121.990 0.050 . 1 . . . . 95 . . . 5854 1 440 . 1 1 96 96 LYS H H 1 7.760 0.010 . 1 . . . . 95 . . . 5854 1 441 . 1 1 96 96 LYS CA C 13 58.570 0.200 . 1 . . . . 95 . . . 5854 1 442 . 1 1 96 96 LYS CB C 13 31.530 0.200 . 1 . . . . 95 . . . 5854 1 443 . 1 1 96 96 LYS C C 13 177.110 0.200 . 1 . . . . 95 . . . 5854 1 444 . 1 1 97 97 PHE N N 15 119.830 0.050 . 1 . . . . 96 . . . 5854 1 445 . 1 1 97 97 PHE H H 1 7.380 0.010 . 1 . . . . 96 . . . 5854 1 446 . 1 1 97 97 PHE CA C 13 58.130 0.200 . 1 . . . . 96 . . . 5854 1 447 . 1 1 97 97 PHE CB C 13 39.230 0.200 . 1 . . . . 96 . . . 5854 1 448 . 1 1 97 97 PHE C C 13 175.570 0.200 . 1 . . . . 96 . . . 5854 1 449 . 1 1 98 98 ILE N N 15 121.050 0.050 . 1 . . . . 97 . . . 5854 1 450 . 1 1 98 98 ILE H H 1 8.850 0.010 . 1 . . . . 97 . . . 5854 1 451 . 1 1 98 98 ILE CA C 13 65.430 0.200 . 1 . . . . 97 . . . 5854 1 452 . 1 1 98 98 ILE CB C 13 39.190 0.200 . 1 . . . . 97 . . . 5854 1 453 . 1 1 98 98 ILE C C 13 174.890 0.200 . 1 . . . . 97 . . . 5854 1 454 . 1 1 99 99 LYS N N 15 110.990 0.050 . 1 . . . . 98 . . . 5854 1 455 . 1 1 99 99 LYS H H 1 7.870 0.010 . 1 . . . . 98 . . . 5854 1 456 . 1 1 99 99 LYS CA C 13 56.160 0.200 . 1 . . . . 98 . . . 5854 1 457 . 1 1 99 99 LYS CB C 13 29.140 0.200 . 1 . . . . 98 . . . 5854 1 458 . 1 1 99 99 LYS C C 13 173.530 0.200 . 1 . . . . 98 . . . 5854 1 459 . 1 1 100 100 PRO CA C 13 60.810 0.200 . 1 . . . . 99 . . . 5854 1 460 . 1 1 100 100 PRO CB C 13 32.060 0.200 . 1 . . . . 99 . . . 5854 1 461 . 1 1 100 100 PRO C C 13 178.650 0.200 . 1 . . . . 99 . . . 5854 1 462 . 1 1 101 101 ASP N N 15 120.850 0.050 . 1 . . . . 100 . . . 5854 1 463 . 1 1 101 101 ASP H H 1 7.860 0.010 . 1 . . . . 100 . . . 5854 1 464 . 1 1 101 101 ASP CA C 13 57.880 0.200 . 1 . . . . 100 . . . 5854 1 465 . 1 1 101 101 ASP CB C 13 40.490 0.200 . 1 . . . . 100 . . . 5854 1 466 . 1 1 101 101 ASP C C 13 177.210 0.200 . 1 . . . . 100 . . . 5854 1 467 . 1 1 102 102 LYS N N 15 115.630 0.050 . 1 . . . . 101 . . . 5854 1 468 . 1 1 102 102 LYS H H 1 7.490 0.010 . 1 . . . . 101 . . . 5854 1 469 . 1 1 102 102 LYS CA C 13 54.500 0.200 . 1 . . . . 101 . . . 5854 1 470 . 1 1 102 102 LYS CB C 13 36.600 0.200 . 1 . . . . 101 . . . 5854 1 471 . 1 1 102 102 LYS C C 13 173.860 0.200 . 1 . . . . 101 . . . 5854 1 472 . 1 1 103 103 SER N N 15 117.420 0.050 . 1 . . . . 102 . . . 5854 1 473 . 1 1 103 103 SER H H 1 8.450 0.010 . 1 . . . . 102 . . . 5854 1 474 . 1 1 103 103 SER CA C 13 54.960 0.200 . 1 . . . . 102 . . . 5854 1 475 . 1 1 103 103 SER CB C 13 62.950 0.200 . 1 . . . . 102 . . . 5854 1 476 . 1 1 103 103 SER C C 13 173.620 0.200 . 1 . . . . 102 . . . 5854 1 477 . 1 1 104 104 TRP N N 15 130.180 0.050 . 1 . . . . 103 . . . 5854 1 478 . 1 1 104 104 TRP H H 1 9.140 0.010 . 1 . . . . 103 . . . 5854 1 479 . 1 1 104 104 TRP CA C 13 53.900 0.200 . 1 . . . . 103 . . . 5854 1 480 . 1 1 104 104 TRP CB C 13 33.050 0.200 . 1 . . . . 103 . . . 5854 1 481 . 1 1 104 104 TRP C C 13 175.590 0.200 . 1 . . . . 103 . . . 5854 1 482 . 1 1 105 105 LYS N N 15 126.590 0.050 . 1 . . . . 104 . . . 5854 1 483 . 1 1 105 105 LYS H H 1 8.750 0.010 . 1 . . . . 104 . . . 5854 1 484 . 1 1 105 105 LYS CA C 13 55.460 0.200 . 1 . . . . 104 . . . 5854 1 485 . 1 1 105 105 LYS CB C 13 33.130 0.200 . 1 . . . . 104 . . . 5854 1 486 . 1 1 105 105 LYS C C 13 172.850 0.200 . 1 . . . . 104 . . . 5854 1 487 . 1 1 106 106 PHE N N 15 124.670 0.050 . 1 . . . . 105 . . . 5854 1 488 . 1 1 106 106 PHE H H 1 8.710 0.010 . 1 . . . . 105 . . . 5854 1 489 . 1 1 106 106 PHE CA C 13 57.300 0.200 . 1 . . . . 105 . . . 5854 1 490 . 1 1 106 106 PHE CB C 13 39.980 0.200 . 1 . . . . 105 . . . 5854 1 491 . 1 1 106 106 PHE C C 13 172.660 0.200 . 1 . . . . 105 . . . 5854 1 492 . 1 1 107 107 ASP N N 15 129.010 0.050 . 1 . . . . 106 . . . 5854 1 493 . 1 1 107 107 ASP H H 1 7.910 0.010 . 1 . . . . 106 . . . 5854 1 494 . 1 1 107 107 ASP CA C 13 52.460 0.200 . 1 . . . . 106 . . . 5854 1 495 . 1 1 107 107 ASP CB C 13 40.640 0.200 . 1 . . . . 106 . . . 5854 1 496 . 1 1 107 107 ASP C C 13 177.890 0.200 . 1 . . . . 106 . . . 5854 1 497 . 1 1 108 108 ILE N N 15 121.440 0.050 . 1 . . . . 107 . . . 5854 1 498 . 1 1 108 108 ILE H H 1 8.450 0.010 . 1 . . . . 107 . . . 5854 1 499 . 1 1 108 108 ILE CA C 13 62.500 0.200 . 1 . . . . 107 . . . 5854 1 500 . 1 1 108 108 ILE CB C 13 38.500 0.200 . 1 . . . . 107 . . . 5854 1 501 . 1 1 108 108 ILE C C 13 176.530 0.200 . 1 . . . . 107 . . . 5854 1 502 . 1 1 109 109 LYS N N 15 126.830 0.050 . 1 . . . . 108 . . . 5854 1 503 . 1 1 109 109 LYS H H 1 8.950 0.010 . 1 . . . . 108 . . . 5854 1 504 . 1 1 109 109 LYS CA C 13 60.670 0.200 . 1 . . . . 108 . . . 5854 1 505 . 1 1 109 109 LYS CB C 13 31.540 0.200 . 1 . . . . 108 . . . 5854 1 506 . 1 1 109 109 LYS C C 13 178.850 0.200 . 1 . . . . 108 . . . 5854 1 507 . 1 1 110 110 SER N N 15 117.890 0.050 . 1 . . . . 109 . . . 5854 1 508 . 1 1 110 110 SER H H 1 9.470 0.010 . 1 . . . . 109 . . . 5854 1 509 . 1 1 110 110 SER CA C 13 60.720 0.200 . 1 . . . . 109 . . . 5854 1 510 . 1 1 111 111 THR C C 13 175.930 0.200 . 1 . . . . 110 . . . 5854 1 511 . 1 1 112 112 VAL N N 15 123.010 0.050 . 1 . . . . 111 . . . 5854 1 512 . 1 1 112 112 VAL H H 1 8.130 0.010 . 1 . . . . 111 . . . 5854 1 513 . 1 1 112 112 VAL CA C 13 66.550 0.200 . 1 . . . . 111 . . . 5854 1 514 . 1 1 112 112 VAL CB C 13 30.980 0.200 . 1 . . . . 111 . . . 5854 1 515 . 1 1 112 112 VAL C C 13 179.130 0.200 . 1 . . . . 111 . . . 5854 1 516 . 1 1 113 113 SER N N 15 119.850 0.050 . 1 . . . . 112 . . . 5854 1 517 . 1 1 113 113 SER H H 1 9.290 0.010 . 1 . . . . 112 . . . 5854 1 518 . 1 1 113 113 SER CA C 13 61.700 0.200 . 1 . . . . 112 . . . 5854 1 519 . 1 1 113 113 SER CB C 13 66.150 0.200 . 1 . . . . 112 . . . 5854 1 520 . 1 1 113 113 SER C C 13 175.560 0.200 . 1 . . . . 112 . . . 5854 1 521 . 1 1 114 114 ALA N N 15 125.790 0.050 . 1 . . . . 113 . . . 5854 1 522 . 1 1 114 114 ALA H H 1 7.780 0.010 . 1 . . . . 113 . . . 5854 1 523 . 1 1 114 114 ALA CA C 13 54.930 0.200 . 1 . . . . 113 . . . 5854 1 524 . 1 1 114 114 ALA CB C 13 17.110 0.200 . 1 . . . . 113 . . . 5854 1 525 . 1 1 114 114 ALA C C 13 180.500 0.200 . 1 . . . . 113 . . . 5854 1 526 . 1 1 115 115 PHE N N 15 122.440 0.050 . 1 . . . . 114 . . . 5854 1 527 . 1 1 115 115 PHE H H 1 8.350 0.010 . 1 . . . . 114 . . . 5854 1 528 . 1 1 115 115 PHE CA C 13 62.200 0.200 . 1 . . . . 114 . . . 5854 1 529 . 1 1 115 115 PHE CB C 13 38.250 0.200 . 1 . . . . 114 . . . 5854 1 530 . 1 1 115 115 PHE C C 13 177.630 0.200 . 1 . . . . 114 . . . 5854 1 531 . 1 1 116 116 SER N N 15 117.790 0.050 . 1 . . . . 115 . . . 5854 1 532 . 1 1 116 116 SER H H 1 8.950 0.010 . 1 . . . . 115 . . . 5854 1 533 . 1 1 116 116 SER CA C 13 62.180 0.200 . 1 . . . . 115 . . . 5854 1 534 . 1 1 116 116 SER C C 13 177.740 0.200 . 1 . . . . 115 . . . 5854 1 535 . 1 1 117 117 ASP N N 15 124.800 0.050 . 1 . . . . 116 . . . 5854 1 536 . 1 1 117 117 ASP H H 1 8.680 0.010 . 1 . . . . 116 . . . 5854 1 537 . 1 1 117 117 ASP CA C 13 56.810 0.200 . 1 . . . . 116 . . . 5854 1 538 . 1 1 117 117 ASP CB C 13 39.380 0.200 . 1 . . . . 116 . . . 5854 1 539 . 1 1 117 117 ASP C C 13 178.880 0.200 . 1 . . . . 116 . . . 5854 1 540 . 1 1 118 118 GLN N N 15 124.140 0.050 . 1 . . . . 117 . . . 5854 1 541 . 1 1 118 118 GLN H H 1 8.050 0.010 . 1 . . . . 117 . . . 5854 1 542 . 1 1 118 118 GLN CA C 13 57.990 0.200 . 1 . . . . 117 . . . 5854 1 543 . 1 1 118 118 GLN CB C 13 25.710 0.200 . 1 . . . . 117 . . . 5854 1 544 . 1 1 118 118 GLN C C 13 177.900 0.200 . 1 . . . . 117 . . . 5854 1 545 . 1 1 119 119 TYR N N 15 122.290 0.050 . 1 . . . . 118 . . . 5854 1 546 . 1 1 119 119 TYR H H 1 8.880 0.010 . 1 . . . . 118 . . . 5854 1 547 . 1 1 119 119 TYR CA C 13 63.440 0.200 . 1 . . . . 118 . . . 5854 1 548 . 1 1 119 119 TYR CB C 13 38.020 0.200 . 1 . . . . 118 . . . 5854 1 549 . 1 1 119 119 TYR C C 13 178.920 0.200 . 1 . . . . 118 . . . 5854 1 550 . 1 1 120 120 GLN N N 15 122.250 0.050 . 1 . . . . 119 . . . 5854 1 551 . 1 1 120 120 GLN H H 1 7.760 0.010 . 1 . . . . 119 . . . 5854 1 552 . 1 1 120 120 GLN CA C 13 58.150 0.200 . 1 . . . . 119 . . . 5854 1 553 . 1 1 120 120 GLN CB C 13 27.330 0.200 . 1 . . . . 119 . . . 5854 1 554 . 1 1 120 120 GLN C C 13 179.340 0.200 . 1 . . . . 119 . . . 5854 1 555 . 1 1 121 121 GLN N N 15 122.600 0.050 . 1 . . . . 120 . . . 5854 1 556 . 1 1 121 121 GLN H H 1 7.980 0.010 . 1 . . . . 120 . . . 5854 1 557 . 1 1 121 121 GLN CA C 13 58.510 0.200 . 1 . . . . 120 . . . 5854 1 558 . 1 1 121 121 GLN CB C 13 27.990 0.200 . 1 . . . . 120 . . . 5854 1 559 . 1 1 121 121 GLN C C 13 178.360 0.200 . 1 . . . . 120 . . . 5854 1 560 . 1 1 122 122 GLU N N 15 116.610 0.050 . 1 . . . . 121 . . . 5854 1 561 . 1 1 122 122 GLU H H 1 8.280 0.010 . 1 . . . . 121 . . . 5854 1 562 . 1 1 122 122 GLU CA C 13 57.060 0.200 . 1 . . . . 121 . . . 5854 1 563 . 1 1 122 122 GLU CB C 13 28.920 0.200 . 1 . . . . 121 . . . 5854 1 564 . 1 1 122 122 GLU C C 13 179.290 0.200 . 1 . . . . 121 . . . 5854 1 565 . 1 1 123 123 THR N N 15 106.660 0.050 . 1 . . . . 122 . . . 5854 1 566 . 1 1 123 123 THR H H 1 7.530 0.010 . 1 . . . . 122 . . . 5854 1 567 . 1 1 123 123 THR CA C 13 61.540 0.200 . 1 . . . . 122 . . . 5854 1 568 . 1 1 123 123 THR CB C 13 71.380 0.200 . 1 . . . . 122 . . . 5854 1 569 . 1 1 123 123 THR C C 13 176.290 0.200 . 1 . . . . 122 . . . 5854 1 570 . 1 1 124 124 GLY N N 15 113.760 0.050 . 1 . . . . 123 . . . 5854 1 571 . 1 1 124 124 GLY H H 1 7.890 0.010 . 1 . . . . 123 . . . 5854 1 572 . 1 1 124 124 GLY CA C 13 45.170 0.200 . 1 . . . . 123 . . . 5854 1 573 . 1 1 124 124 GLY C C 13 172.960 0.200 . 1 . . . . 123 . . . 5854 1 574 . 1 1 125 125 ASP N N 15 124.070 0.050 . 1 . . . . 124 . . . 5854 1 575 . 1 1 125 125 ASP H H 1 8.470 0.010 . 1 . . . . 124 . . . 5854 1 576 . 1 1 125 125 ASP CA C 13 52.630 0.200 . 1 . . . . 124 . . . 5854 1 577 . 1 1 125 125 ASP CB C 13 42.690 0.200 . 1 . . . . 124 . . . 5854 1 578 . 1 1 125 125 ASP C C 13 174.150 0.200 . 1 . . . . 124 . . . 5854 1 579 . 1 1 126 126 GLN N N 15 118.340 0.050 . 1 . . . . 125 . . . 5854 1 580 . 1 1 126 126 GLN H H 1 7.990 0.010 . 1 . . . . 125 . . . 5854 1 581 . 1 1 126 126 GLN CA C 13 54.040 0.200 . 1 . . . . 125 . . . 5854 1 582 . 1 1 126 126 GLN CB C 13 29.600 0.200 . 1 . . . . 125 . . . 5854 1 583 . 1 1 126 126 GLN C C 13 177.040 0.200 . 1 . . . . 125 . . . 5854 1 584 . 1 1 127 127 LEU N N 15 125.990 0.050 . 1 . . . . 126 . . . 5854 1 585 . 1 1 127 127 LEU H H 1 8.520 0.010 . 1 . . . . 126 . . . 5854 1 586 . 1 1 127 127 LEU CA C 13 54.250 0.200 . 1 . . . . 126 . . . 5854 1 587 . 1 1 127 127 LEU CB C 13 42.630 0.200 . 1 . . . . 126 . . . 5854 1 588 . 1 1 127 127 LEU C C 13 178.330 0.200 . 1 . . . . 126 . . . 5854 1 589 . 1 1 128 128 THR N N 15 116.820 0.050 . 1 . . . . 127 . . . 5854 1 590 . 1 1 128 128 THR H H 1 8.900 0.010 . 1 . . . . 127 . . . 5854 1 591 . 1 1 128 128 THR CA C 13 60.660 0.200 . 1 . . . . 127 . . . 5854 1 592 . 1 1 128 128 THR CB C 13 70.440 0.200 . 1 . . . . 127 . . . 5854 1 593 . 1 1 128 128 THR C C 13 175.140 0.200 . 1 . . . . 127 . . . 5854 1 594 . 1 1 129 129 ASP N N 15 123.880 0.050 . 1 . . . . 128 . . . 5854 1 595 . 1 1 129 129 ASP H H 1 8.960 0.010 . 1 . . . . 128 . . . 5854 1 596 . 1 1 129 129 ASP CA C 13 57.950 0.200 . 1 . . . . 128 . . . 5854 1 597 . 1 1 129 129 ASP CB C 13 39.350 0.200 . 1 . . . . 128 . . . 5854 1 598 . 1 1 129 129 ASP C C 13 179.560 0.200 . 1 . . . . 128 . . . 5854 1 599 . 1 1 130 130 PHE N N 15 122.110 0.050 . 1 . . . . 129 . . . 5854 1 600 . 1 1 130 130 PHE H H 1 8.680 0.010 . 1 . . . . 129 . . . 5854 1 601 . 1 1 130 130 PHE CA C 13 60.500 0.200 . 1 . . . . 129 . . . 5854 1 602 . 1 1 130 130 PHE CB C 13 38.640 0.200 . 1 . . . . 129 . . . 5854 1 603 . 1 1 130 130 PHE C C 13 178.110 0.200 . 1 . . . . 129 . . . 5854 1 604 . 1 1 131 131 ASN N N 15 119.340 0.050 . 1 . . . . 130 . . . 5854 1 605 . 1 1 131 131 ASN H H 1 7.690 0.010 . 1 . . . . 130 . . . 5854 1 606 . 1 1 131 131 ASN CA C 13 56.180 0.200 . 1 . . . . 130 . . . 5854 1 607 . 1 1 131 131 ASN CB C 13 36.910 0.200 . 1 . . . . 130 . . . 5854 1 608 . 1 1 131 131 ASN C C 13 179.660 0.200 . 1 . . . . 130 . . . 5854 1 609 . 1 1 132 132 LYS N N 15 127.120 0.050 . 1 . . . . 131 . . . 5854 1 610 . 1 1 132 132 LYS H H 1 9.440 0.010 . 1 . . . . 131 . . . 5854 1 611 . 1 1 132 132 LYS CA C 13 60.250 0.200 . 1 . . . . 131 . . . 5854 1 612 . 1 1 132 132 LYS CB C 13 31.010 0.200 . 1 . . . . 131 . . . 5854 1 613 . 1 1 132 132 LYS C C 13 178.680 0.200 . 1 . . . . 131 . . . 5854 1 614 . 1 1 133 133 GLY N N 15 111.120 0.050 . 1 . . . . 132 . . . 5854 1 615 . 1 1 133 133 GLY H H 1 8.300 0.010 . 1 . . . . 132 . . . 5854 1 616 . 1 1 133 133 GLY CA C 13 47.100 0.200 . 1 . . . . 132 . . . 5854 1 617 . 1 1 133 133 GLY C C 13 177.050 0.200 . 1 . . . . 132 . . . 5854 1 618 . 1 1 134 134 ASN N N 15 122.190 0.050 . 1 . . . . 133 . . . 5854 1 619 . 1 1 134 134 ASN H H 1 7.240 0.010 . 1 . . . . 133 . . . 5854 1 620 . 1 1 134 134 ASN CA C 13 55.110 0.200 . 1 . . . . 133 . . . 5854 1 621 . 1 1 134 134 ASN CB C 13 36.910 0.200 . 1 . . . . 133 . . . 5854 1 622 . 1 1 134 134 ASN C C 13 178.040 0.200 . 1 . . . . 133 . . . 5854 1 623 . 1 1 135 135 VAL N N 15 124.060 0.050 . 1 . . . . 134 . . . 5854 1 624 . 1 1 135 135 VAL H H 1 7.700 0.010 . 1 . . . . 134 . . . 5854 1 625 . 1 1 135 135 VAL CA C 13 66.780 0.200 . 1 . . . . 134 . . . 5854 1 626 . 1 1 135 135 VAL CB C 13 30.050 0.200 . 1 . . . . 134 . . . 5854 1 627 . 1 1 135 135 VAL C C 13 179.850 0.200 . 1 . . . . 134 . . . 5854 1 628 . 1 1 136 136 LYS N N 15 124.160 0.050 . 1 . . . . 135 . . . 5854 1 629 . 1 1 136 136 LYS H H 1 8.350 0.010 . 1 . . . . 135 . . . 5854 1 630 . 1 1 136 136 LYS CA C 13 60.640 0.200 . 1 . . . . 135 . . . 5854 1 631 . 1 1 136 136 LYS CB C 13 31.460 0.200 . 1 . . . . 135 . . . 5854 1 632 . 1 1 136 136 LYS C C 13 177.920 0.200 . 1 . . . . 135 . . . 5854 1 633 . 1 1 137 137 ALA N N 15 121.910 0.050 . 1 . . . . 136 . . . 5854 1 634 . 1 1 137 137 ALA H H 1 7.650 0.010 . 1 . . . . 136 . . . 5854 1 635 . 1 1 137 137 ALA CA C 13 54.930 0.200 . 1 . . . . 136 . . . 5854 1 636 . 1 1 137 137 ALA CB C 13 17.890 0.200 . 1 . . . . 136 . . . 5854 1 637 . 1 1 137 137 ALA C C 13 180.950 0.200 . 1 . . . . 136 . . . 5854 1 638 . 1 1 138 138 ARG N N 15 118.420 0.050 . 1 . . . . 137 . . . 5854 1 639 . 1 1 138 138 ARG H H 1 8.130 0.010 . 1 . . . . 137 . . . 5854 1 640 . 1 1 138 138 ARG CA C 13 58.870 0.200 . 1 . . . . 137 . . . 5854 1 641 . 1 1 138 138 ARG CB C 13 30.740 0.200 . 1 . . . . 137 . . . 5854 1 642 . 1 1 138 138 ARG C C 13 177.810 0.200 . 1 . . . . 137 . . . 5854 1 643 . 1 1 139 139 THR N N 15 122.520 0.050 . 1 . . . . 138 . . . 5854 1 644 . 1 1 139 139 THR H H 1 8.720 0.010 . 1 . . . . 138 . . . 5854 1 645 . 1 1 139 139 THR CA C 13 67.810 0.200 . 1 . . . . 138 . . . 5854 1 646 . 1 1 139 139 THR CB C 13 66.480 0.200 . 1 . . . . 138 . . . 5854 1 647 . 1 1 139 139 THR C C 13 176.680 0.200 . 1 . . . . 138 . . . 5854 1 648 . 1 1 140 140 ARG N N 15 123.200 0.050 . 1 . . . . 139 . . . 5854 1 649 . 1 1 140 140 ARG H H 1 8.100 0.010 . 1 . . . . 139 . . . 5854 1 650 . 1 1 140 140 ARG CA C 13 61.160 0.200 . 1 . . . . 139 . . . 5854 1 651 . 1 1 140 140 ARG CB C 13 28.400 0.200 . 1 . . . . 139 . . . 5854 1 652 . 1 1 140 140 ARG C C 13 179.160 0.200 . 1 . . . . 139 . . . 5854 1 653 . 1 1 141 141 MET N N 15 125.150 0.050 . 1 . . . . 140 . . . 5854 1 654 . 1 1 141 141 MET H H 1 7.210 0.010 . 1 . . . . 140 . . . 5854 1 655 . 1 1 141 141 MET CA C 13 59.980 0.200 . 1 . . . . 140 . . . 5854 1 656 . 1 1 141 141 MET CB C 13 28.290 0.200 . 1 . . . . 140 . . . 5854 1 657 . 1 1 141 141 MET C C 13 178.130 0.200 . 1 . . . . 140 . . . 5854 1 658 . 1 1 142 142 ILE N N 15 121.800 0.050 . 1 . . . . 141 . . . 5854 1 659 . 1 1 142 142 ILE H H 1 7.990 0.010 . 1 . . . . 141 . . . 5854 1 660 . 1 1 142 142 ILE CA C 13 66.780 0.200 . 1 . . . . 141 . . . 5854 1 661 . 1 1 142 142 ILE CB C 13 35.960 0.200 . 1 . . . . 141 . . . 5854 1 662 . 1 1 142 142 ILE C C 13 175.970 0.200 . 1 . . . . 141 . . . 5854 1 663 . 1 1 143 143 ALA N N 15 122.970 0.050 . 1 . . . . 142 . . . 5854 1 664 . 1 1 143 143 ALA H H 1 8.510 0.010 . 1 . . . . 142 . . . 5854 1 665 . 1 1 143 143 ALA CA C 13 55.450 0.200 . 1 . . . . 142 . . . 5854 1 666 . 1 1 143 143 ALA CB C 13 17.900 0.200 . 1 . . . . 142 . . . 5854 1 667 . 1 1 143 143 ALA C C 13 179.230 0.200 . 1 . . . . 142 . . . 5854 1 668 . 1 1 144 144 GLN N N 15 117.280 0.050 . 1 . . . . 143 . . . 5854 1 669 . 1 1 144 144 GLN H H 1 7.890 0.010 . 1 . . . . 143 . . . 5854 1 670 . 1 1 144 144 GLN CA C 13 60.120 0.200 . 1 . . . . 143 . . . 5854 1 671 . 1 1 144 144 GLN CB C 13 29.710 0.200 . 1 . . . . 143 . . . 5854 1 672 . 1 1 144 144 GLN C C 13 177.720 0.200 . 1 . . . . 143 . . . 5854 1 673 . 1 1 145 145 TYR N N 15 118.150 0.050 . 1 . . . . 144 . . . 5854 1 674 . 1 1 145 145 TYR H H 1 8.780 0.010 . 1 . . . . 144 . . . 5854 1 675 . 1 1 145 145 TYR CA C 13 63.290 0.200 . 1 . . . . 144 . . . 5854 1 676 . 1 1 145 145 TYR CB C 13 37.450 0.200 . 1 . . . . 144 . . . 5854 1 677 . 1 1 145 145 TYR C C 13 179.700 0.200 . 1 . . . . 144 . . . 5854 1 678 . 1 1 146 146 ALA N N 15 130.060 0.050 . 1 . . . . 145 . . . 5854 1 679 . 1 1 146 146 ALA H H 1 8.800 0.010 . 1 . . . . 145 . . . 5854 1 680 . 1 1 146 146 ALA CA C 13 54.810 0.200 . 1 . . . . 145 . . . 5854 1 681 . 1 1 146 146 ALA CB C 13 17.010 0.200 . 1 . . . . 145 . . . 5854 1 682 . 1 1 146 146 ALA C C 13 178.440 0.200 . 1 . . . . 145 . . . 5854 1 683 . 1 1 147 147 ILE N N 15 120.590 0.050 . 1 . . . . 146 . . . 5854 1 684 . 1 1 147 147 ILE H H 1 7.740 0.010 . 1 . . . . 146 . . . 5854 1 685 . 1 1 147 147 ILE CA C 13 64.890 0.200 . 1 . . . . 146 . . . 5854 1 686 . 1 1 147 147 ILE CB C 13 37.900 0.200 . 1 . . . . 146 . . . 5854 1 687 . 1 1 147 147 ILE C C 13 178.990 0.200 . 1 . . . . 146 . . . 5854 1 688 . 1 1 148 148 GLY N N 15 106.930 0.050 . 1 . . . . 147 . . . 5854 1 689 . 1 1 148 148 GLY H H 1 8.780 0.010 . 1 . . . . 147 . . . 5854 1 690 . 1 1 148 148 GLY CA C 13 47.230 0.200 . 1 . . . . 147 . . . 5854 1 691 . 1 1 148 148 GLY C C 13 176.430 0.200 . 1 . . . . 147 . . . 5854 1 692 . 1 1 149 149 GLY N N 15 111.770 0.050 . 1 . . . . 148 . . . 5854 1 693 . 1 1 149 149 GLY H H 1 8.730 0.010 . 1 . . . . 148 . . . 5854 1 694 . 1 1 149 149 GLY CA C 13 46.160 0.200 . 1 . . . . 148 . . . 5854 1 695 . 1 1 149 149 GLY C C 13 177.040 0.200 . 1 . . . . 148 . . . 5854 1 696 . 1 1 150 150 GLN N N 15 124.050 0.050 . 1 . . . . 149 . . . 5854 1 697 . 1 1 150 150 GLN H H 1 8.430 0.010 . 1 . . . . 149 . . . 5854 1 698 . 1 1 150 150 GLN CA C 13 58.430 0.200 . 1 . . . . 149 . . . 5854 1 699 . 1 1 150 150 GLN CB C 13 30.540 0.200 . 1 . . . . 149 . . . 5854 1 700 . 1 1 150 150 GLN C C 13 178.160 0.200 . 1 . . . . 149 . . . 5854 1 701 . 1 1 151 151 GLU N N 15 114.870 0.050 . 1 . . . . 150 . . . 5854 1 702 . 1 1 151 151 GLU H H 1 8.100 0.010 . 1 . . . . 150 . . . 5854 1 703 . 1 1 151 151 GLU CA C 13 54.700 0.200 . 1 . . . . 150 . . . 5854 1 704 . 1 1 151 151 GLU CB C 13 29.760 0.200 . 1 . . . . 150 . . . 5854 1 705 . 1 1 151 151 GLU C C 13 176.050 0.200 . 1 . . . . 150 . . . 5854 1 706 . 1 1 152 152 GLY N N 15 112.470 0.050 . 1 . . . . 151 . . . 5854 1 707 . 1 1 152 152 GLY H H 1 7.640 0.010 . 1 . . . . 151 . . . 5854 1 708 . 1 1 152 152 GLY CA C 13 46.840 0.200 . 1 . . . . 151 . . . 5854 1 709 . 1 1 152 152 GLY C C 13 174.030 0.200 . 1 . . . . 151 . . . 5854 1 710 . 1 1 153 153 LEU N N 15 119.350 0.050 . 1 . . . . 152 . . . 5854 1 711 . 1 1 153 153 LEU H H 1 8.650 0.010 . 1 . . . . 152 . . . 5854 1 712 . 1 1 153 153 LEU CA C 13 51.910 0.200 . 1 . . . . 152 . . . 5854 1 713 . 1 1 153 153 LEU CB C 13 43.200 0.200 . 1 . . . . 152 . . . 5854 1 714 . 1 1 153 153 LEU C C 13 176.110 0.200 . 1 . . . . 152 . . . 5854 1 715 . 1 1 154 154 LEU N N 15 122.220 0.050 . 1 . . . . 153 . . . 5854 1 716 . 1 1 154 154 LEU H H 1 8.370 0.010 . 1 . . . . 153 . . . 5854 1 717 . 1 1 154 154 LEU CA C 13 53.060 0.200 . 1 . . . . 153 . . . 5854 1 718 . 1 1 154 154 LEU CB C 13 43.210 0.200 . 1 . . . . 153 . . . 5854 1 719 . 1 1 154 154 LEU C C 13 176.110 0.200 . 1 . . . . 153 . . . 5854 1 720 . 1 1 155 155 VAL N N 15 125.620 0.050 . 1 . . . . 154 . . . 5854 1 721 . 1 1 155 155 VAL H H 1 9.500 0.010 . 1 . . . . 154 . . . 5854 1 722 . 1 1 155 155 VAL CA C 13 62.010 0.200 . 1 . . . . 154 . . . 5854 1 723 . 1 1 155 155 VAL CB C 13 31.600 0.200 . 1 . . . . 154 . . . 5854 1 724 . 1 1 155 155 VAL C C 13 177.650 0.200 . 1 . . . . 154 . . . 5854 1 725 . 1 1 156 156 LEU N N 15 131.870 0.050 . 1 . . . . 155 . . . 5854 1 726 . 1 1 156 156 LEU H H 1 8.410 0.010 . 1 . . . . 155 . . . 5854 1 727 . 1 1 156 156 LEU CA C 13 53.750 0.200 . 1 . . . . 155 . . . 5854 1 728 . 1 1 156 156 LEU CB C 13 43.570 0.200 . 1 . . . . 155 . . . 5854 1 729 . 1 1 156 156 LEU C C 13 174.810 0.200 . 1 . . . . 155 . . . 5854 1 730 . 1 1 157 157 GLY N N 15 107.030 0.050 . 1 . . . . 156 . . . 5854 1 731 . 1 1 157 157 GLY H H 1 8.040 0.010 . 1 . . . . 156 . . . 5854 1 732 . 1 1 157 157 GLY CA C 13 42.870 0.200 . 1 . . . . 156 . . . 5854 1 733 . 1 1 157 157 GLY C C 13 175.460 0.200 . 1 . . . . 156 . . . 5854 1 734 . 1 1 158 158 THR N N 15 111.910 0.050 . 1 . . . . 157 . . . 5854 1 735 . 1 1 158 158 THR H H 1 8.390 0.010 . 1 . . . . 157 . . . 5854 1 736 . 1 1 158 158 THR CA C 13 61.180 0.200 . 1 . . . . 157 . . . 5854 1 737 . 1 1 158 158 THR CB C 13 67.260 0.200 . 1 . . . . 157 . . . 5854 1 738 . 1 1 158 158 THR C C 13 175.450 0.200 . 1 . . . . 157 . . . 5854 1 739 . 1 1 163 163 GLU CA C 13 55.840 0.200 . 1 . . . . 162 . . . 5854 1 740 . 1 1 163 163 GLU CB C 13 31.980 0.200 . 1 . . . . 162 . . . 5854 1 741 . 1 1 163 163 GLU C C 13 177.740 0.200 . 1 . . . . 162 . . . 5854 1 742 . 1 1 164 164 ALA N N 15 125.120 0.050 . 1 . . . . 163 . . . 5854 1 743 . 1 1 164 164 ALA H H 1 8.570 0.010 . 1 . . . . 163 . . . 5854 1 744 . 1 1 164 164 ALA CA C 13 55.160 0.200 . 1 . . . . 163 . . . 5854 1 745 . 1 1 164 164 ALA C C 13 180.620 0.200 . 1 . . . . 163 . . . 5854 1 746 . 1 1 165 165 VAL N N 15 116.000 0.050 . 1 . . . . 164 . . . 5854 1 747 . 1 1 165 165 VAL H H 1 7.890 0.010 . 1 . . . . 164 . . . 5854 1 748 . 1 1 165 165 VAL CA C 13 63.450 0.200 . 1 . . . . 164 . . . 5854 1 749 . 1 1 165 165 VAL CB C 13 30.190 0.200 . 1 . . . . 164 . . . 5854 1 750 . 1 1 165 165 VAL C C 13 172.440 0.200 . 1 . . . . 164 . . . 5854 1 751 . 1 1 166 166 THR N N 15 104.330 0.050 . 1 . . . . 165 . . . 5854 1 752 . 1 1 166 166 THR H H 1 6.490 0.010 . 1 . . . . 165 . . . 5854 1 753 . 1 1 166 166 THR CA C 13 60.550 0.200 . 1 . . . . 165 . . . 5854 1 754 . 1 1 166 166 THR CB C 13 68.310 0.200 . 1 . . . . 165 . . . 5854 1 755 . 1 1 166 166 THR C C 13 176.800 0.200 . 1 . . . . 165 . . . 5854 1 756 . 1 1 167 167 GLY N N 15 110.340 0.050 . 1 . . . . 166 . . . 5854 1 757 . 1 1 167 167 GLY H H 1 7.730 0.010 . 1 . . . . 166 . . . 5854 1 758 . 1 1 167 167 GLY CA C 13 46.840 0.200 . 1 . . . . 166 . . . 5854 1 759 . 1 1 167 167 GLY C C 13 174.290 0.200 . 1 . . . . 166 . . . 5854 1 760 . 1 1 168 168 PHE N N 15 122.890 0.050 . 1 . . . . 167 . . . 5854 1 761 . 1 1 168 168 PHE H H 1 8.480 0.010 . 1 . . . . 167 . . . 5854 1 762 . 1 1 168 168 PHE CA C 13 57.070 0.200 . 1 . . . . 167 . . . 5854 1 763 . 1 1 168 168 PHE CB C 13 37.270 0.200 . 1 . . . . 167 . . . 5854 1 764 . 1 1 168 168 PHE C C 13 175.430 0.200 . 1 . . . . 167 . . . 5854 1 765 . 1 1 169 169 PHE N N 15 118.540 0.050 . 1 . . . . 168 . . . 5854 1 766 . 1 1 169 169 PHE H H 1 7.560 0.010 . 1 . . . . 168 . . . 5854 1 767 . 1 1 169 169 PHE CA C 13 55.490 0.200 . 1 . . . . 168 . . . 5854 1 768 . 1 1 169 169 PHE CB C 13 37.980 0.200 . 1 . . . . 168 . . . 5854 1 769 . 1 1 169 169 PHE C C 13 173.800 0.200 . 1 . . . . 168 . . . 5854 1 770 . 1 1 170 170 THR N N 15 121.110 0.050 . 1 . . . . 169 . . . 5854 1 771 . 1 1 170 170 THR H H 1 9.740 0.010 . 1 . . . . 169 . . . 5854 1 772 . 1 1 170 170 THR CA C 13 62.740 0.200 . 1 . . . . 169 . . . 5854 1 773 . 1 1 170 170 THR CB C 13 68.960 0.200 . 1 . . . . 169 . . . 5854 1 774 . 1 1 170 170 THR C C 13 175.840 0.200 . 1 . . . . 169 . . . 5854 1 775 . 1 1 171 171 LYS N N 15 136.660 0.050 . 1 . . . . 170 . . . 5854 1 776 . 1 1 171 171 LYS H H 1 9.400 0.010 . 1 . . . . 170 . . . 5854 1 777 . 1 1 171 171 LYS CA C 13 57.470 0.200 . 1 . . . . 170 . . . 5854 1 778 . 1 1 171 171 LYS CB C 13 31.880 0.200 . 1 . . . . 170 . . . 5854 1 779 . 1 1 171 171 LYS C C 13 176.690 0.200 . 1 . . . . 170 . . . 5854 1 780 . 1 1 172 172 TYR N N 15 126.060 0.050 . 1 . . . . 171 . . . 5854 1 781 . 1 1 172 172 TYR H H 1 9.520 0.010 . 1 . . . . 171 . . . 5854 1 782 . 1 1 172 172 TYR CA C 13 57.400 0.200 . 1 . . . . 171 . . . 5854 1 783 . 1 1 172 172 TYR CB C 13 34.550 0.200 . 1 . . . . 171 . . . 5854 1 784 . 1 1 172 172 TYR C C 13 171.660 0.200 . 1 . . . . 171 . . . 5854 1 785 . 1 1 173 173 GLY N N 15 103.980 0.050 . 1 . . . . 172 . . . 5854 1 786 . 1 1 173 173 GLY H H 1 7.680 0.010 . 1 . . . . 172 . . . 5854 1 787 . 1 1 173 173 GLY CA C 13 44.510 0.200 . 1 . . . . 172 . . . 5854 1 788 . 1 1 173 173 GLY C C 13 173.700 0.200 . 1 . . . . 172 . . . 5854 1 789 . 1 1 174 174 ASP N N 15 129.900 0.050 . 1 . . . . 173 . . . 5854 1 790 . 1 1 174 174 ASP H H 1 9.180 0.010 . 1 . . . . 173 . . . 5854 1 791 . 1 1 174 174 ASP CA C 13 55.320 0.200 . 1 . . . . 173 . . . 5854 1 792 . 1 1 174 174 ASP CB C 13 36.890 0.200 . 1 . . . . 173 . . . 5854 1 793 . 1 1 174 174 ASP C C 13 177.310 0.200 . 1 . . . . 173 . . . 5854 1 794 . 1 1 175 175 GLY N N 15 103.490 0.050 . 1 . . . . 174 . . . 5854 1 795 . 1 1 175 175 GLY H H 1 7.650 0.010 . 1 . . . . 174 . . . 5854 1 796 . 1 1 175 175 GLY CA C 13 44.990 0.200 . 1 . . . . 174 . . . 5854 1 797 . 1 1 175 175 GLY C C 13 175.150 0.200 . 1 . . . . 174 . . . 5854 1 798 . 1 1 176 176 GLY N N 15 111.010 0.050 . 1 . . . . 175 . . . 5854 1 799 . 1 1 176 176 GLY H H 1 7.690 0.010 . 1 . . . . 175 . . . 5854 1 800 . 1 1 176 176 GLY CA C 13 45.640 0.200 . 1 . . . . 175 . . . 5854 1 801 . 1 1 176 176 GLY C C 13 169.600 0.200 . 1 . . . . 175 . . . 5854 1 802 . 1 1 177 177 ALA N N 15 126.580 0.050 . 1 . . . . 176 . . . 5854 1 803 . 1 1 177 177 ALA H H 1 7.300 0.010 . 1 . . . . 176 . . . 5854 1 804 . 1 1 177 177 ALA CA C 13 51.210 0.200 . 1 . . . . 176 . . . 5854 1 805 . 1 1 177 177 ALA CB C 13 20.830 0.200 . 1 . . . . 176 . . . 5854 1 806 . 1 1 177 177 ALA C C 13 176.610 0.200 . 1 . . . . 176 . . . 5854 1 807 . 1 1 178 178 ASP N N 15 118.290 0.050 . 1 . . . . 177 . . . 5854 1 808 . 1 1 178 178 ASP H H 1 9.180 0.010 . 1 . . . . 177 . . . 5854 1 809 . 1 1 178 178 ASP CA C 13 55.730 0.200 . 1 . . . . 177 . . . 5854 1 810 . 1 1 178 178 ASP CB C 13 41.840 0.200 . 1 . . . . 177 . . . 5854 1 811 . 1 1 178 178 ASP C C 13 176.590 0.200 . 1 . . . . 177 . . . 5854 1 812 . 1 1 179 179 LEU N N 15 118.990 0.050 . 1 . . . . 178 . . . 5854 1 813 . 1 1 179 179 LEU H H 1 7.490 0.010 . 1 . . . . 178 . . . 5854 1 814 . 1 1 179 179 LEU CA C 13 55.380 0.200 . 1 . . . . 178 . . . 5854 1 815 . 1 1 179 179 LEU CB C 13 41.590 0.200 . 1 . . . . 178 . . . 5854 1 816 . 1 1 179 179 LEU C C 13 175.140 0.200 . 1 . . . . 178 . . . 5854 1 817 . 1 1 180 180 LEU N N 15 120.220 0.050 . 1 . . . . 179 . . . 5854 1 818 . 1 1 180 180 LEU H H 1 8.410 0.010 . 1 . . . . 179 . . . 5854 1 819 . 1 1 180 180 LEU CA C 13 51.990 0.200 . 1 . . . . 179 . . . 5854 1 820 . 1 1 180 180 LEU CB C 13 41.670 0.200 . 1 . . . . 179 . . . 5854 1 821 . 1 1 180 180 LEU C C 13 175.810 0.200 . 1 . . . . 179 . . . 5854 1 822 . 1 1 181 181 PRO CA C 13 63.500 0.200 . 1 . . . . 180 . . . 5854 1 823 . 1 1 181 181 PRO C C 13 176.510 0.200 . 1 . . . . 180 . . . 5854 1 824 . 1 1 182 182 LEU N N 15 118.830 0.050 . 1 . . . . 181 . . . 5854 1 825 . 1 1 182 182 LEU H H 1 9.890 0.010 . 1 . . . . 181 . . . 5854 1 826 . 1 1 182 182 LEU CA C 13 53.920 0.200 . 1 . . . . 181 . . . 5854 1 827 . 1 1 182 182 LEU CB C 13 38.990 0.200 . 1 . . . . 181 . . . 5854 1 828 . 1 1 182 182 LEU C C 13 175.330 0.200 . 1 . . . . 181 . . . 5854 1 829 . 1 1 183 183 THR N N 15 116.210 0.050 . 1 . . . . 182 . . . 5854 1 830 . 1 1 183 183 THR H H 1 6.820 0.010 . 1 . . . . 182 . . . 5854 1 831 . 1 1 183 183 THR CA C 13 66.380 0.200 . 1 . . . . 182 . . . 5854 1 832 . 1 1 183 183 THR CB C 13 68.940 0.200 . 1 . . . . 182 . . . 5854 1 833 . 1 1 183 183 THR C C 13 175.230 0.200 . 1 . . . . 182 . . . 5854 1 834 . 1 1 184 184 GLY N N 15 118.410 0.050 . 1 . . . . 183 . . . 5854 1 835 . 1 1 184 184 GLY H H 1 9.370 0.010 . 1 . . . . 183 . . . 5854 1 836 . 1 1 184 184 GLY CA C 13 44.790 0.200 . 1 . . . . 183 . . . 5854 1 837 . 1 1 184 184 GLY C C 13 174.840 0.200 . 1 . . . . 183 . . . 5854 1 838 . 1 1 185 185 LEU N N 15 120.710 0.050 . 1 . . . . 184 . . . 5854 1 839 . 1 1 185 185 LEU H H 1 7.780 0.010 . 1 . . . . 184 . . . 5854 1 840 . 1 1 185 185 LEU CA C 13 54.940 0.200 . 1 . . . . 184 . . . 5854 1 841 . 1 1 185 185 LEU CB C 13 41.950 0.200 . 1 . . . . 184 . . . 5854 1 842 . 1 1 185 185 LEU C C 13 178.110 0.200 . 1 . . . . 184 . . . 5854 1 843 . 1 1 186 186 THR N N 15 112.250 0.050 . 1 . . . . 185 . . . 5854 1 844 . 1 1 186 186 THR H H 1 7.610 0.010 . 1 . . . . 185 . . . 5854 1 845 . 1 1 186 186 THR CA C 13 60.550 0.200 . 1 . . . . 185 . . . 5854 1 846 . 1 1 186 186 THR CB C 13 67.040 0.200 . 1 . . . . 185 . . . 5854 1 847 . 1 1 187 187 LYS CA C 13 60.250 0.200 . 1 . . . . 186 . . . 5854 1 848 . 1 1 187 187 LYS CB C 13 30.650 0.200 . 1 . . . . 186 . . . 5854 1 849 . 1 1 187 187 LYS C C 13 181.660 0.200 . 1 . . . . 186 . . . 5854 1 850 . 1 1 188 188 ARG N N 15 123.700 0.050 . 1 . . . . 187 . . . 5854 1 851 . 1 1 188 188 ARG H H 1 10.080 0.010 . 1 . . . . 187 . . . 5854 1 852 . 1 1 188 188 ARG CA C 13 58.620 0.200 . 1 . . . . 187 . . . 5854 1 853 . 1 1 188 188 ARG CB C 13 29.130 0.200 . 1 . . . . 187 . . . 5854 1 854 . 1 1 188 188 ARG C C 13 179.670 0.200 . 1 . . . . 187 . . . 5854 1 855 . 1 1 189 189 GLN N N 15 121.960 0.050 . 1 . . . . 188 . . . 5854 1 856 . 1 1 189 189 GLN H H 1 7.070 0.010 . 1 . . . . 188 . . . 5854 1 857 . 1 1 189 189 GLN CA C 13 58.260 0.200 . 1 . . . . 188 . . . 5854 1 858 . 1 1 189 189 GLN CB C 13 27.350 0.200 . 1 . . . . 188 . . . 5854 1 859 . 1 1 189 189 GLN C C 13 179.190 0.200 . 1 . . . . 188 . . . 5854 1 860 . 1 1 190 190 GLY N N 15 109.090 0.050 . 1 . . . . 189 . . . 5854 1 861 . 1 1 190 190 GLY H H 1 7.980 0.010 . 1 . . . . 189 . . . 5854 1 862 . 1 1 190 190 GLY CA C 13 46.610 0.200 . 1 . . . . 189 . . . 5854 1 863 . 1 1 190 190 GLY C C 13 175.520 0.200 . 1 . . . . 189 . . . 5854 1 864 . 1 1 191 191 ARG N N 15 122.380 0.050 . 1 . . . . 190 . . . 5854 1 865 . 1 1 191 191 ARG H H 1 7.560 0.010 . 1 . . . . 190 . . . 5854 1 866 . 1 1 191 191 ARG CA C 13 60.150 0.200 . 1 . . . . 190 . . . 5854 1 867 . 1 1 191 191 ARG CB C 13 28.930 0.200 . 1 . . . . 190 . . . 5854 1 868 . 1 1 191 191 ARG C C 13 178.020 0.200 . 1 . . . . 190 . . . 5854 1 869 . 1 1 192 192 THR N N 15 118.220 0.050 . 1 . . . . 191 . . . 5854 1 870 . 1 1 192 192 THR H H 1 7.850 0.010 . 1 . . . . 191 . . . 5854 1 871 . 1 1 192 192 THR CA C 13 66.210 0.200 . 1 . . . . 191 . . . 5854 1 872 . 1 1 192 192 THR CB C 13 67.430 0.200 . 1 . . . . 191 . . . 5854 1 873 . 1 1 192 192 THR C C 13 177.100 0.200 . 1 . . . . 191 . . . 5854 1 874 . 1 1 193 193 LEU N N 15 123.510 0.050 . 1 . . . . 192 . . . 5854 1 875 . 1 1 193 193 LEU H H 1 7.850 0.010 . 1 . . . . 192 . . . 5854 1 876 . 1 1 193 193 LEU CA C 13 59.050 0.200 . 1 . . . . 192 . . . 5854 1 877 . 1 1 193 193 LEU CB C 13 40.200 0.200 . 1 . . . . 192 . . . 5854 1 878 . 1 1 193 193 LEU C C 13 178.440 0.200 . 1 . . . . 192 . . . 5854 1 879 . 1 1 194 194 LEU N N 15 120.550 0.050 . 1 . . . . 193 . . . 5854 1 880 . 1 1 194 194 LEU H H 1 7.810 0.010 . 1 . . . . 193 . . . 5854 1 881 . 1 1 194 194 LEU CA C 13 57.880 0.200 . 1 . . . . 193 . . . 5854 1 882 . 1 1 194 194 LEU CB C 13 40.300 0.200 . 1 . . . . 193 . . . 5854 1 883 . 1 1 194 194 LEU C C 13 178.140 0.200 . 1 . . . . 193 . . . 5854 1 884 . 1 1 195 195 LYS N N 15 121.840 0.050 . 1 . . . . 194 . . . 5854 1 885 . 1 1 195 195 LYS H H 1 7.820 0.010 . 1 . . . . 194 . . . 5854 1 886 . 1 1 195 195 LYS CA C 13 59.210 0.200 . 1 . . . . 194 . . . 5854 1 887 . 1 1 195 195 LYS CB C 13 31.090 0.200 . 1 . . . . 194 . . . 5854 1 888 . 1 1 195 195 LYS C C 13 180.830 0.200 . 1 . . . . 194 . . . 5854 1 889 . 1 1 196 196 GLU N N 15 124.660 0.050 . 1 . . . . 195 . . . 5854 1 890 . 1 1 196 196 GLU H H 1 7.750 0.010 . 1 . . . . 195 . . . 5854 1 891 . 1 1 196 196 GLU CA C 13 58.010 0.200 . 1 . . . . 195 . . . 5854 1 892 . 1 1 196 196 GLU CB C 13 27.950 0.200 . 1 . . . . 195 . . . 5854 1 893 . 1 1 196 196 GLU C C 13 178.020 0.200 . 1 . . . . 195 . . . 5854 1 894 . 1 1 197 197 LEU N N 15 118.440 0.050 . 1 . . . . 196 . . . 5854 1 895 . 1 1 197 197 LEU H H 1 7.790 0.010 . 1 . . . . 196 . . . 5854 1 896 . 1 1 197 197 LEU CA C 13 54.850 0.200 . 1 . . . . 196 . . . 5854 1 897 . 1 1 197 197 LEU CB C 13 42.800 0.200 . 1 . . . . 196 . . . 5854 1 898 . 1 1 197 197 LEU C C 13 177.040 0.200 . 1 . . . . 196 . . . 5854 1 899 . 1 1 198 198 GLY N N 15 109.690 0.050 . 1 . . . . 197 . . . 5854 1 900 . 1 1 198 198 GLY H H 1 7.850 0.010 . 1 . . . . 197 . . . 5854 1 901 . 1 1 198 198 GLY CA C 13 45.210 0.200 . 1 . . . . 197 . . . 5854 1 902 . 1 1 198 198 GLY C C 13 175.010 0.200 . 1 . . . . 197 . . . 5854 1 903 . 1 1 199 199 ALA N N 15 124.340 0.050 . 1 . . . . 198 . . . 5854 1 904 . 1 1 199 199 ALA H H 1 7.650 0.010 . 1 . . . . 198 . . . 5854 1 905 . 1 1 199 199 ALA CA C 13 50.260 0.200 . 1 . . . . 198 . . . 5854 1 906 . 1 1 199 199 ALA CB C 13 16.940 0.200 . 1 . . . . 198 . . . 5854 1 907 . 1 1 199 199 ALA C C 13 174.360 0.200 . 1 . . . . 198 . . . 5854 1 908 . 1 1 200 200 PRO CA C 13 62.210 0.200 . 1 . . . . 199 . . . 5854 1 909 . 1 1 200 200 PRO CB C 13 31.110 0.200 . 1 . . . . 199 . . . 5854 1 910 . 1 1 200 200 PRO C C 13 177.340 0.200 . 1 . . . . 199 . . . 5854 1 911 . 1 1 201 201 GLU N N 15 125.490 0.050 . 1 . . . . 200 . . . 5854 1 912 . 1 1 201 201 GLU H H 1 8.430 0.010 . 1 . . . . 200 . . . 5854 1 913 . 1 1 201 201 GLU CA C 13 58.940 0.200 . 1 . . . . 200 . . . 5854 1 914 . 1 1 201 201 GLU CB C 13 28.460 0.200 . 1 . . . . 200 . . . 5854 1 915 . 1 1 201 201 GLU C C 13 177.360 0.200 . 1 . . . . 200 . . . 5854 1 916 . 1 1 202 202 ARG N N 15 117.920 0.050 . 1 . . . . 201 . . . 5854 1 917 . 1 1 202 202 ARG H H 1 8.110 0.010 . 1 . . . . 201 . . . 5854 1 918 . 1 1 202 202 ARG CA C 13 57.330 0.200 . 1 . . . . 201 . . . 5854 1 919 . 1 1 202 202 ARG CB C 13 29.260 0.200 . 1 . . . . 201 . . . 5854 1 920 . 1 1 202 202 ARG C C 13 176.870 0.200 . 1 . . . . 201 . . . 5854 1 921 . 1 1 203 203 LEU N N 15 115.070 0.050 . 1 . . . . 202 . . . 5854 1 922 . 1 1 203 203 LEU H H 1 7.450 0.010 . 1 . . . . 202 . . . 5854 1 923 . 1 1 203 203 LEU CA C 13 55.050 0.200 . 1 . . . . 202 . . . 5854 1 924 . 1 1 203 203 LEU CB C 13 40.510 0.200 . 1 . . . . 202 . . . 5854 1 925 . 1 1 203 203 LEU C C 13 176.640 0.200 . 1 . . . . 202 . . . 5854 1 926 . 1 1 204 204 TYR N N 15 113.180 0.050 . 1 . . . . 203 . . . 5854 1 927 . 1 1 204 204 TYR H H 1 7.100 0.010 . 1 . . . . 203 . . . 5854 1 928 . 1 1 204 204 TYR CA C 13 56.550 0.200 . 1 . . . . 203 . . . 5854 1 929 . 1 1 204 204 TYR CB C 13 38.580 0.200 . 1 . . . . 203 . . . 5854 1 930 . 1 1 204 204 TYR C C 13 174.230 0.200 . 1 . . . . 203 . . . 5854 1 931 . 1 1 205 205 LEU N N 15 125.520 0.050 . 1 . . . . 204 . . . 5854 1 932 . 1 1 205 205 LEU H H 1 7.590 0.010 . 1 . . . . 204 . . . 5854 1 933 . 1 1 205 205 LEU CA C 13 54.520 0.200 . 1 . . . . 204 . . . 5854 1 934 . 1 1 205 205 LEU CB C 13 41.260 0.200 . 1 . . . . 204 . . . 5854 1 935 . 1 1 205 205 LEU C C 13 176.750 0.200 . 1 . . . . 204 . . . 5854 1 936 . 1 1 206 206 LYS N N 15 123.230 0.050 . 1 . . . . 205 . . . 5854 1 937 . 1 1 206 206 LYS H H 1 7.690 0.010 . 1 . . . . 205 . . . 5854 1 938 . 1 1 206 206 LYS CA C 13 55.720 0.200 . 1 . . . . 205 . . . 5854 1 939 . 1 1 206 206 LYS CB C 13 32.360 0.200 . 1 . . . . 205 . . . 5854 1 940 . 1 1 206 206 LYS C C 13 176.050 0.200 . 1 . . . . 205 . . . 5854 1 941 . 1 1 207 207 GLU N N 15 125.980 0.050 . 1 . . . . 206 . . . 5854 1 942 . 1 1 207 207 GLU H H 1 8.360 0.010 . 1 . . . . 206 . . . 5854 1 943 . 1 1 207 207 GLU CA C 13 54.040 0.200 . 1 . . . . 206 . . . 5854 1 944 . 1 1 207 207 GLU CB C 13 28.870 0.200 . 1 . . . . 206 . . . 5854 1 945 . 1 1 207 207 GLU C C 13 174.810 0.200 . 1 . . . . 206 . . . 5854 1 946 . 1 1 208 208 PRO CA C 13 63.050 0.200 . 1 . . . . 207 . . . 5854 1 947 . 1 1 208 208 PRO CB C 13 31.180 0.200 . 1 . . . . 207 . . . 5854 1 948 . 1 1 208 208 PRO C C 13 177.110 0.200 . 1 . . . . 207 . . . 5854 1 949 . 1 1 209 209 THR N N 15 115.190 0.050 . 1 . . . . 208 . . . 5854 1 950 . 1 1 209 209 THR H H 1 7.980 0.010 . 1 . . . . 208 . . . 5854 1 951 . 1 1 209 209 THR CA C 13 61.430 0.200 . 1 . . . . 208 . . . 5854 1 952 . 1 1 209 209 THR CB C 13 69.280 0.200 . 1 . . . . 208 . . . 5854 1 953 . 1 1 209 209 THR C C 13 174.460 0.200 . 1 . . . . 208 . . . 5854 1 954 . 1 1 210 210 ALA N N 15 127.480 0.050 . 1 . . . . 209 . . . 5854 1 955 . 1 1 210 210 ALA H H 1 8.140 0.010 . 1 . . . . 209 . . . 5854 1 956 . 1 1 210 210 ALA CA C 13 52.330 0.200 . 1 . . . . 209 . . . 5854 1 957 . 1 1 210 210 ALA CB C 13 18.520 0.200 . 1 . . . . 209 . . . 5854 1 958 . 1 1 210 210 ALA C C 13 177.350 0.200 . 1 . . . . 209 . . . 5854 1 959 . 1 1 211 211 ASP N N 15 120.960 0.050 . 1 . . . . 210 . . . 5854 1 960 . 1 1 211 211 ASP H H 1 8.110 0.010 . 1 . . . . 210 . . . 5854 1 961 . 1 1 211 211 ASP CA C 13 54.130 0.200 . 1 . . . . 210 . . . 5854 1 962 . 1 1 211 211 ASP CB C 13 40.470 0.200 . 1 . . . . 210 . . . 5854 1 963 . 1 1 211 211 ASP C C 13 176.180 0.200 . 1 . . . . 210 . . . 5854 1 964 . 1 1 212 212 LEU N N 15 123.330 0.050 . 1 . . . . 211 . . . 5854 1 965 . 1 1 212 212 LEU H H 1 7.930 0.010 . 1 . . . . 211 . . . 5854 1 966 . 1 1 212 212 LEU CA C 13 55.080 0.200 . 1 . . . . 211 . . . 5854 1 967 . 1 1 212 212 LEU CB C 13 41.080 0.200 . 1 . . . . 211 . . . 5854 1 968 . 1 1 212 212 LEU C C 13 177.470 0.200 . 1 . . . . 211 . . . 5854 1 969 . 1 1 213 213 LEU N N 15 123.110 0.050 . 1 . . . . 212 . . . 5854 1 970 . 1 1 213 213 LEU H H 1 8.050 0.010 . 1 . . . . 212 . . . 5854 1 971 . 1 1 213 213 LEU CA C 13 55.080 0.200 . 1 . . . . 212 . . . 5854 1 972 . 1 1 213 213 LEU CB C 13 41.070 0.200 . 1 . . . . 212 . . . 5854 1 973 . 1 1 213 213 LEU C C 13 177.120 0.200 . 1 . . . . 212 . . . 5854 1 974 . 1 1 214 214 ASP N N 15 120.130 0.050 . 1 . . . . 213 . . . 5854 1 975 . 1 1 214 214 ASP H H 1 8.190 0.010 . 1 . . . . 213 . . . 5854 1 976 . 1 1 214 214 ASP CA C 13 54.150 0.200 . 1 . . . . 213 . . . 5854 1 977 . 1 1 214 214 ASP CB C 13 40.630 0.200 . 1 . . . . 213 . . . 5854 1 978 . 1 1 214 214 ASP C C 13 175.960 0.200 . 1 . . . . 213 . . . 5854 1 979 . 1 1 215 215 GLU N N 15 121.540 0.050 . 1 . . . . 214 . . . 5854 1 980 . 1 1 215 215 GLU H H 1 8.040 0.010 . 1 . . . . 214 . . . 5854 1 981 . 1 1 215 215 GLU CA C 13 56.120 0.200 . 1 . . . . 214 . . . 5854 1 982 . 1 1 215 215 GLU CB C 13 29.540 0.200 . 1 . . . . 214 . . . 5854 1 983 . 1 1 216 216 LYS N N 15 122.700 0.050 . 1 . . . . 215 . . . 5854 1 984 . 1 1 216 216 LYS H H 1 8.250 0.010 . 1 . . . . 215 . . . 5854 1 985 . 1 1 216 216 LYS CA C 13 53.760 0.200 . 1 . . . . 215 . . . 5854 1 986 . 1 1 216 216 LYS CB C 13 31.570 0.200 . 1 . . . . 215 . . . 5854 1 987 . 1 1 217 217 PRO CA C 13 62.870 0.200 . 1 . . . . 216 . . . 5854 1 988 . 1 1 217 217 PRO CB C 13 31.150 0.200 . 1 . . . . 216 . . . 5854 1 989 . 1 1 217 217 PRO C C 13 177.010 0.200 . 1 . . . . 216 . . . 5854 1 990 . 1 1 218 218 GLN N N 15 121.900 0.050 . 1 . . . . 217 . . . 5854 1 991 . 1 1 218 218 GLN H H 1 8.350 0.010 . 1 . . . . 217 . . . 5854 1 992 . 1 1 218 218 GLN CA C 13 55.630 0.200 . 1 . . . . 217 . . . 5854 1 993 . 1 1 218 218 GLN CB C 13 28.780 0.200 . 1 . . . . 217 . . . 5854 1 994 . 1 1 218 218 GLN C C 13 175.980 0.200 . 1 . . . . 217 . . . 5854 1 995 . 1 1 219 219 GLN N N 15 121.120 0.050 . 1 . . . . 218 . . . 5854 1 996 . 1 1 219 219 GLN H H 1 8.410 0.010 . 1 . . . . 218 . . . 5854 1 997 . 1 1 219 219 GLN CA C 13 55.580 0.200 . 1 . . . . 218 . . . 5854 1 998 . 1 1 219 219 GLN CB C 13 28.730 0.200 . 1 . . . . 218 . . . 5854 1 999 . 1 1 219 219 GLN C C 13 175.910 0.200 . 1 . . . . 218 . . . 5854 1 1000 . 1 1 220 220 SER N N 15 118.410 0.050 . 1 . . . . 219 . . . 5854 1 1001 . 1 1 220 220 SER H H 1 8.180 0.010 . 1 . . . . 219 . . . 5854 1 1002 . 1 1 220 220 SER CA C 13 58.140 0.200 . 1 . . . . 219 . . . 5854 1 1003 . 1 1 220 220 SER CB C 13 63.170 0.200 . 1 . . . . 219 . . . 5854 1 1004 . 1 1 220 220 SER C C 13 174.360 0.200 . 1 . . . . 219 . . . 5854 1 1005 . 1 1 221 221 ASP N N 15 123.600 0.050 . 1 . . . . 220 . . . 5854 1 1006 . 1 1 221 221 ASP H H 1 8.240 0.010 . 1 . . . . 220 . . . 5854 1 1007 . 1 1 221 221 ASP CA C 13 54.510 0.200 . 1 . . . . 220 . . . 5854 1 1008 . 1 1 221 221 ASP CB C 13 40.260 0.200 . 1 . . . . 220 . . . 5854 1 1009 . 1 1 221 221 ASP C C 13 176.530 0.200 . 1 . . . . 220 . . . 5854 1 1010 . 1 1 222 222 GLU N N 15 121.370 0.050 . 1 . . . . 221 . . . 5854 1 1011 . 1 1 222 222 GLU H H 1 8.140 0.010 . 1 . . . . 221 . . . 5854 1 1012 . 1 1 222 222 GLU CA C 13 57.150 0.200 . 1 . . . . 221 . . . 5854 1 1013 . 1 1 222 222 GLU CB C 13 29.370 0.200 . 1 . . . . 221 . . . 5854 1 1014 . 1 1 222 222 GLU C C 13 177.110 0.200 . 1 . . . . 221 . . . 5854 1 1015 . 1 1 223 223 THR N N 15 113.880 0.050 . 1 . . . . 222 . . . 5854 1 1016 . 1 1 223 223 THR H H 1 7.760 0.010 . 1 . . . . 222 . . . 5854 1 1017 . 1 1 223 223 THR CA C 13 61.990 0.200 . 1 . . . . 222 . . . 5854 1 1018 . 1 1 223 223 THR CB C 13 69.810 0.200 . 1 . . . . 222 . . . 5854 1 1019 . 1 1 223 223 THR C C 13 175.410 0.200 . 1 . . . . 222 . . . 5854 1 1020 . 1 1 224 224 GLU N N 15 123.630 0.050 . 1 . . . . 223 . . . 5854 1 1021 . 1 1 224 224 GLU H H 1 8.200 0.010 . 1 . . . . 223 . . . 5854 1 1022 . 1 1 224 224 GLU CA C 13 56.800 0.200 . 1 . . . . 223 . . . 5854 1 1023 . 1 1 224 224 GLU CB C 13 29.040 0.200 . 1 . . . . 223 . . . 5854 1 1024 . 1 1 224 224 GLU C C 13 176.720 0.200 . 1 . . . . 223 . . . 5854 1 1025 . 1 1 225 225 LEU N N 15 122.270 0.050 . 1 . . . . 224 . . . 5854 1 1026 . 1 1 225 225 LEU H H 1 7.950 0.010 . 1 . . . . 224 . . . 5854 1 1027 . 1 1 225 225 LEU CA C 13 55.330 0.200 . 1 . . . . 224 . . . 5854 1 1028 . 1 1 225 225 LEU CB C 13 42.060 0.200 . 1 . . . . 224 . . . 5854 1 1029 . 1 1 225 225 LEU C C 13 177.710 0.200 . 1 . . . . 224 . . . 5854 1 1030 . 1 1 226 226 GLY N N 15 108.830 0.050 . 1 . . . . 225 . . . 5854 1 1031 . 1 1 226 226 GLY H H 1 8.170 0.010 . 1 . . . . 225 . . . 5854 1 1032 . 1 1 226 226 GLY CA C 13 45.500 0.200 . 1 . . . . 225 . . . 5854 1 1033 . 1 1 226 226 GLY C C 13 173.520 0.200 . 1 . . . . 225 . . . 5854 1 1034 . 1 1 227 227 ILE N N 15 117.780 0.050 . 1 . . . . 226 . . . 5854 1 1035 . 1 1 227 227 ILE H H 1 6.910 0.010 . 1 . . . . 226 . . . 5854 1 1036 . 1 1 227 227 ILE CA C 13 59.020 0.200 . 1 . . . . 226 . . . 5854 1 1037 . 1 1 227 227 ILE CB C 13 39.560 0.200 . 1 . . . . 226 . . . 5854 1 1038 . 1 1 227 227 ILE C C 13 174.690 0.200 . 1 . . . . 226 . . . 5854 1 1039 . 1 1 228 228 SER N N 15 123.910 0.050 . 1 . . . . 227 . . . 5854 1 1040 . 1 1 228 228 SER H H 1 9.010 0.010 . 1 . . . . 227 . . . 5854 1 1041 . 1 1 228 228 SER CA C 13 56.980 0.200 . 1 . . . . 227 . . . 5854 1 1042 . 1 1 228 228 SER CB C 13 65.140 0.200 . 1 . . . . 227 . . . 5854 1 1043 . 1 1 228 228 SER C C 13 175.670 0.200 . 1 . . . . 227 . . . 5854 1 1044 . 1 1 229 229 TYR N N 15 120.790 0.050 . 1 . . . . 228 . . . 5854 1 1045 . 1 1 229 229 TYR H H 1 8.630 0.010 . 1 . . . . 228 . . . 5854 1 1046 . 1 1 229 229 TYR CA C 13 61.700 0.200 . 1 . . . . 228 . . . 5854 1 1047 . 1 1 229 229 TYR CB C 13 36.670 0.200 . 1 . . . . 228 . . . 5854 1 1048 . 1 1 229 229 TYR C C 13 178.640 0.200 . 1 . . . . 228 . . . 5854 1 1049 . 1 1 230 230 ASP N N 15 120.640 0.050 . 1 . . . . 229 . . . 5854 1 1050 . 1 1 230 230 ASP H H 1 8.240 0.010 . 1 . . . . 229 . . . 5854 1 1051 . 1 1 230 230 ASP CA C 13 57.480 0.200 . 1 . . . . 229 . . . 5854 1 1052 . 1 1 230 230 ASP CB C 13 39.940 0.200 . 1 . . . . 229 . . . 5854 1 1053 . 1 1 230 230 ASP C C 13 177.630 0.200 . 1 . . . . 229 . . . 5854 1 1054 . 1 1 231 231 GLU N N 15 121.200 0.050 . 1 . . . . 230 . . . 5854 1 1055 . 1 1 231 231 GLU H H 1 7.450 0.010 . 1 . . . . 230 . . . 5854 1 1056 . 1 1 231 231 GLU CA C 13 59.170 0.200 . 1 . . . . 230 . . . 5854 1 1057 . 1 1 231 231 GLU CB C 13 29.360 0.200 . 1 . . . . 230 . . . 5854 1 1058 . 1 1 231 231 GLU C C 13 178.300 0.200 . 1 . . . . 230 . . . 5854 1 1059 . 1 1 232 232 ILE N N 15 121.410 0.050 . 1 . . . . 231 . . . 5854 1 1060 . 1 1 232 232 ILE H H 1 7.630 0.010 . 1 . . . . 231 . . . 5854 1 1061 . 1 1 232 232 ILE CA C 13 65.670 0.200 . 1 . . . . 231 . . . 5854 1 1062 . 1 1 232 232 ILE CB C 13 37.570 0.200 . 1 . . . . 231 . . . 5854 1 1063 . 1 1 232 232 ILE C C 13 177.480 0.200 . 1 . . . . 231 . . . 5854 1 1064 . 1 1 233 233 ASP N N 15 121.770 0.050 . 1 . . . . 232 . . . 5854 1 1065 . 1 1 233 233 ASP H H 1 8.270 0.010 . 1 . . . . 232 . . . 5854 1 1066 . 1 1 233 233 ASP CA C 13 57.730 0.200 . 1 . . . . 232 . . . 5854 1 1067 . 1 1 233 233 ASP CB C 13 39.230 0.200 . 1 . . . . 232 . . . 5854 1 1068 . 1 1 233 233 ASP C C 13 178.560 0.200 . 1 . . . . 232 . . . 5854 1 1069 . 1 1 234 234 ASP N N 15 120.520 0.050 . 1 . . . . 233 . . . 5854 1 1070 . 1 1 234 234 ASP H H 1 8.210 0.010 . 1 . . . . 233 . . . 5854 1 1071 . 1 1 234 234 ASP CA C 13 57.540 0.200 . 1 . . . . 233 . . . 5854 1 1072 . 1 1 234 234 ASP CB C 13 39.400 0.200 . 1 . . . . 233 . . . 5854 1 1073 . 1 1 234 234 ASP C C 13 177.110 0.200 . 1 . . . . 233 . . . 5854 1 1074 . 1 1 235 235 TYR N N 15 121.590 0.050 . 1 . . . . 234 . . . 5854 1 1075 . 1 1 235 235 TYR H H 1 7.930 0.010 . 1 . . . . 234 . . . 5854 1 1076 . 1 1 235 235 TYR CA C 13 60.620 0.200 . 1 . . . . 234 . . . 5854 1 1077 . 1 1 235 235 TYR CB C 13 37.630 0.200 . 1 . . . . 234 . . . 5854 1 1078 . 1 1 235 235 TYR C C 13 179.480 0.200 . 1 . . . . 234 . . . 5854 1 1079 . 1 1 236 236 LEU N N 15 120.900 0.050 . 1 . . . . 235 . . . 5854 1 1080 . 1 1 236 236 LEU H H 1 8.390 0.010 . 1 . . . . 235 . . . 5854 1 1081 . 1 1 236 236 LEU CA C 13 56.630 0.200 . 1 . . . . 235 . . . 5854 1 1082 . 1 1 236 236 LEU CB C 13 41.830 0.200 . 1 . . . . 235 . . . 5854 1 1083 . 1 1 236 236 LEU C C 13 175.140 0.200 . 1 . . . . 235 . . . 5854 1 1084 . 1 1 237 237 GLU N N 15 112.860 0.050 . 1 . . . . 236 . . . 5854 1 1085 . 1 1 237 237 GLU H H 1 7.830 0.010 . 1 . . . . 236 . . . 5854 1 1086 . 1 1 237 237 GLU CA C 13 55.470 0.200 . 1 . . . . 236 . . . 5854 1 1087 . 1 1 237 237 GLU CB C 13 28.760 0.200 . 1 . . . . 236 . . . 5854 1 1088 . 1 1 237 237 GLU C C 13 176.920 0.200 . 1 . . . . 236 . . . 5854 1 1089 . 1 1 238 238 GLY N N 15 108.750 0.050 . 1 . . . . 237 . . . 5854 1 1090 . 1 1 238 238 GLY H H 1 7.500 0.010 . 1 . . . . 237 . . . 5854 1 1091 . 1 1 238 238 GLY CA C 13 45.610 0.200 . 1 . . . . 237 . . . 5854 1 1092 . 1 1 238 238 GLY C C 13 175.130 0.200 . 1 . . . . 237 . . . 5854 1 1093 . 1 1 239 239 LYS N N 15 122.140 0.050 . 1 . . . . 238 . . . 5854 1 1094 . 1 1 239 239 LYS H H 1 8.010 0.010 . 1 . . . . 238 . . . 5854 1 1095 . 1 1 239 239 LYS CA C 13 55.140 0.200 . 1 . . . . 238 . . . 5854 1 1096 . 1 1 239 239 LYS CB C 13 32.180 0.200 . 1 . . . . 238 . . . 5854 1 1097 . 1 1 239 239 LYS C C 13 175.340 0.200 . 1 . . . . 238 . . . 5854 1 1098 . 1 1 240 240 GLU N N 15 121.410 0.050 . 1 . . . . 239 . . . 5854 1 1099 . 1 1 240 240 GLU H H 1 8.000 0.010 . 1 . . . . 239 . . . 5854 1 1100 . 1 1 240 240 GLU CA C 13 56.530 0.200 . 1 . . . . 239 . . . 5854 1 1101 . 1 1 240 240 GLU CB C 13 28.810 0.200 . 1 . . . . 239 . . . 5854 1 1102 . 1 1 240 240 GLU C C 13 176.810 0.200 . 1 . . . . 239 . . . 5854 1 1103 . 1 1 241 241 VAL N N 15 120.160 0.050 . 1 . . . . 240 . . . 5854 1 1104 . 1 1 241 241 VAL H H 1 8.170 0.010 . 1 . . . . 240 . . . 5854 1 1105 . 1 1 241 241 VAL CA C 13 58.500 0.200 . 1 . . . . 240 . . . 5854 1 1106 . 1 1 241 241 VAL CB C 13 35.110 0.200 . 1 . . . . 240 . . . 5854 1 1107 . 1 1 241 241 VAL C C 13 175.960 0.200 . 1 . . . . 240 . . . 5854 1 1108 . 1 1 242 242 SER N N 15 119.530 0.050 . 1 . . . . 241 . . . 5854 1 1109 . 1 1 242 242 SER H H 1 8.560 0.010 . 1 . . . . 241 . . . 5854 1 1110 . 1 1 242 242 SER CA C 13 57.500 0.200 . 1 . . . . 241 . . . 5854 1 1111 . 1 1 242 242 SER CB C 13 63.620 0.200 . 1 . . . . 241 . . . 5854 1 1112 . 1 1 242 242 SER C C 13 175.160 0.200 . 1 . . . . 241 . . . 5854 1 1113 . 1 1 243 243 ALA N N 15 127.680 0.050 . 1 . . . . 242 . . . 5854 1 1114 . 1 1 243 243 ALA H H 1 8.730 0.010 . 1 . . . . 242 . . . 5854 1 1115 . 1 1 243 243 ALA CA C 13 54.340 0.200 . 1 . . . . 242 . . . 5854 1 1116 . 1 1 243 243 ALA CB C 13 17.200 0.200 . 1 . . . . 242 . . . 5854 1 1117 . 1 1 243 243 ALA C C 13 179.570 0.200 . 1 . . . . 242 . . . 5854 1 1118 . 1 1 244 244 LYS N N 15 117.490 0.050 . 1 . . . . 243 . . . 5854 1 1119 . 1 1 244 244 LYS H H 1 7.860 0.010 . 1 . . . . 243 . . . 5854 1 1120 . 1 1 244 244 LYS CA C 13 58.490 0.200 . 1 . . . . 243 . . . 5854 1 1121 . 1 1 244 244 LYS CB C 13 31.500 0.200 . 1 . . . . 243 . . . 5854 1 1122 . 1 1 244 244 LYS C C 13 179.300 0.200 . 1 . . . . 243 . . . 5854 1 1123 . 1 1 245 245 VAL N N 15 121.660 0.050 . 1 . . . . 244 . . . 5854 1 1124 . 1 1 245 245 VAL H H 1 7.290 0.010 . 1 . . . . 244 . . . 5854 1 1125 . 1 1 245 245 VAL CA C 13 65.550 0.200 . 1 . . . . 244 . . . 5854 1 1126 . 1 1 245 245 VAL CB C 13 31.420 0.200 . 1 . . . . 244 . . . 5854 1 1127 . 1 1 245 245 VAL C C 13 177.110 0.200 . 1 . . . . 244 . . . 5854 1 1128 . 1 1 246 246 SER N N 15 115.580 0.050 . 1 . . . . 245 . . . 5854 1 1129 . 1 1 246 246 SER H H 1 8.020 0.010 . 1 . . . . 245 . . . 5854 1 1130 . 1 1 246 246 SER CA C 13 65.550 0.200 . 1 . . . . 245 . . . 5854 1 1131 . 1 1 246 246 SER C C 13 176.240 0.200 . 1 . . . . 245 . . . 5854 1 1132 . 1 1 247 247 GLU N N 15 121.710 0.050 . 1 . . . . 246 . . . 5854 1 1133 . 1 1 247 247 GLU H H 1 8.270 0.010 . 1 . . . . 246 . . . 5854 1 1134 . 1 1 247 247 GLU CA C 13 59.120 0.200 . 1 . . . . 246 . . . 5854 1 1135 . 1 1 247 247 GLU CB C 13 28.790 0.200 . 1 . . . . 246 . . . 5854 1 1136 . 1 1 247 247 GLU C C 13 179.240 0.200 . 1 . . . . 246 . . . 5854 1 1137 . 1 1 248 248 ALA N N 15 121.600 0.050 . 1 . . . . 247 . . . 5854 1 1138 . 1 1 248 248 ALA H H 1 7.260 0.010 . 1 . . . . 247 . . . 5854 1 1139 . 1 1 248 248 ALA CA C 13 54.430 0.200 . 1 . . . . 247 . . . 5854 1 1140 . 1 1 248 248 ALA CB C 13 17.890 0.200 . 1 . . . . 247 . . . 5854 1 1141 . 1 1 248 248 ALA C C 13 177.220 0.200 . 1 . . . . 247 . . . 5854 1 1142 . 1 1 249 249 LEU N N 15 119.440 0.050 . 1 . . . . 248 . . . 5854 1 1143 . 1 1 249 249 LEU H H 1 8.080 0.010 . 1 . . . . 248 . . . 5854 1 1144 . 1 1 249 249 LEU CA C 13 57.110 0.200 . 1 . . . . 248 . . . 5854 1 1145 . 1 1 249 249 LEU CB C 13 40.220 0.200 . 1 . . . . 248 . . . 5854 1 1146 . 1 1 249 249 LEU C C 13 178.670 0.200 . 1 . . . . 248 . . . 5854 1 1147 . 1 1 250 250 GLU N N 15 120.680 0.050 . 1 . . . . 249 . . . 5854 1 1148 . 1 1 250 250 GLU H H 1 8.330 0.010 . 1 . . . . 249 . . . 5854 1 1149 . 1 1 250 250 GLU CA C 13 59.620 0.200 . 1 . . . . 249 . . . 5854 1 1150 . 1 1 250 250 GLU CB C 13 27.450 0.200 . 1 . . . . 249 . . . 5854 1 1151 . 1 1 250 250 GLU C C 13 179.790 0.200 . 1 . . . . 249 . . . 5854 1 1152 . 1 1 251 251 LYS N N 15 121.740 0.050 . 1 . . . . 250 . . . 5854 1 1153 . 1 1 251 251 LYS H H 1 7.660 0.010 . 1 . . . . 250 . . . 5854 1 1154 . 1 1 251 251 LYS CA C 13 59.010 0.200 . 1 . . . . 250 . . . 5854 1 1155 . 1 1 251 251 LYS CB C 13 31.350 0.200 . 1 . . . . 250 . . . 5854 1 1156 . 1 1 251 251 LYS C C 13 179.210 0.200 . 1 . . . . 250 . . . 5854 1 1157 . 1 1 252 252 ARG N N 15 120.330 0.050 . 1 . . . . 251 . . . 5854 1 1158 . 1 1 252 252 ARG H H 1 7.770 0.010 . 1 . . . . 251 . . . 5854 1 1159 . 1 1 252 252 ARG CA C 13 56.940 0.200 . 1 . . . . 251 . . . 5854 1 1160 . 1 1 252 252 ARG CB C 13 27.800 0.200 . 1 . . . . 251 . . . 5854 1 1161 . 1 1 252 252 ARG C C 13 179.140 0.200 . 1 . . . . 251 . . . 5854 1 1162 . 1 1 253 253 TYR N N 15 125.150 0.050 . 1 . . . . 252 . . . 5854 1 1163 . 1 1 253 253 TYR H H 1 9.010 0.010 . 1 . . . . 252 . . . 5854 1 1164 . 1 1 253 253 TYR CA C 13 61.990 0.200 . 1 . . . . 252 . . . 5854 1 1165 . 1 1 253 253 TYR CB C 13 37.820 0.200 . 1 . . . . 252 . . . 5854 1 1166 . 1 1 253 253 TYR C C 13 179.470 0.200 . 1 . . . . 252 . . . 5854 1 1167 . 1 1 254 254 SER N N 15 115.770 0.050 . 1 . . . . 253 . . . 5854 1 1168 . 1 1 254 254 SER H H 1 7.900 0.010 . 1 . . . . 253 . . . 5854 1 1169 . 1 1 254 254 SER CA C 13 61.290 0.200 . 1 . . . . 253 . . . 5854 1 1170 . 1 1 254 254 SER CB C 13 62.300 0.200 . 1 . . . . 253 . . . 5854 1 1171 . 1 1 254 254 SER C C 13 177.480 0.200 . 1 . . . . 253 . . . 5854 1 1172 . 1 1 255 255 MET N N 15 119.900 0.050 . 1 . . . . 254 . . . 5854 1 1173 . 1 1 255 255 MET H H 1 7.990 0.010 . 1 . . . . 254 . . . 5854 1 1174 . 1 1 255 255 MET CA C 13 57.460 0.200 . 1 . . . . 254 . . . 5854 1 1175 . 1 1 255 255 MET CB C 13 33.030 0.200 . 1 . . . . 254 . . . 5854 1 1176 . 1 1 255 255 MET C C 13 177.890 0.200 . 1 . . . . 254 . . . 5854 1 1177 . 1 1 256 256 THR N N 15 107.930 0.050 . 1 . . . . 255 . . . 5854 1 1178 . 1 1 256 256 THR H H 1 7.460 0.010 . 1 . . . . 255 . . . 5854 1 1179 . 1 1 256 256 THR CA C 13 60.960 0.200 . 1 . . . . 255 . . . 5854 1 1180 . 1 1 256 256 THR CB C 13 68.730 0.200 . 1 . . . . 255 . . . 5854 1 1181 . 1 1 256 256 THR C C 13 173.900 0.200 . 1 . . . . 255 . . . 5854 1 1182 . 1 1 257 257 GLU N N 15 128.240 0.050 . 1 . . . . 256 . . . 5854 1 1183 . 1 1 257 257 GLU H H 1 7.020 0.010 . 1 . . . . 256 . . . 5854 1 1184 . 1 1 257 257 GLU CA C 13 59.190 0.200 . 1 . . . . 256 . . . 5854 1 1185 . 1 1 257 257 GLU CB C 13 28.320 0.200 . 1 . . . . 256 . . . 5854 1 1186 . 1 1 257 257 GLU C C 13 177.900 0.200 . 1 . . . . 256 . . . 5854 1 1187 . 1 1 258 258 HIS N N 15 115.940 0.050 . 1 . . . . 257 . . . 5854 1 1188 . 1 1 258 258 HIS H H 1 8.540 0.010 . 1 . . . . 257 . . . 5854 1 1189 . 1 1 258 258 HIS CA C 13 57.230 0.200 . 1 . . . . 257 . . . 5854 1 1190 . 1 1 258 258 HIS CB C 13 30.020 0.200 . 1 . . . . 257 . . . 5854 1 1191 . 1 1 258 258 HIS C C 13 176.950 0.200 . 1 . . . . 257 . . . 5854 1 1192 . 1 1 259 259 LYS N N 15 118.070 0.050 . 1 . . . . 258 . . . 5854 1 1193 . 1 1 259 259 LYS H H 1 7.070 0.010 . 1 . . . . 258 . . . 5854 1 1194 . 1 1 259 259 LYS CA C 13 57.300 0.200 . 1 . . . . 258 . . . 5854 1 1195 . 1 1 259 259 LYS CB C 13 31.960 0.200 . 1 . . . . 258 . . . 5854 1 1196 . 1 1 259 259 LYS C C 13 177.080 0.200 . 1 . . . . 258 . . . 5854 1 1197 . 1 1 260 260 ARG N N 15 120.410 0.050 . 1 . . . . 259 . . . 5854 1 1198 . 1 1 260 260 ARG H H 1 7.650 0.010 . 1 . . . . 259 . . . 5854 1 1199 . 1 1 260 260 ARG CA C 13 55.200 0.200 . 1 . . . . 259 . . . 5854 1 1200 . 1 1 260 260 ARG CB C 13 30.070 0.200 . 1 . . . . 259 . . . 5854 1 1201 . 1 1 260 260 ARG C C 13 173.170 0.200 . 1 . . . . 259 . . . 5854 1 1202 . 1 1 261 261 GLN N N 15 118.030 0.050 . 1 . . . . 260 . . . 5854 1 1203 . 1 1 261 261 GLN H H 1 6.540 0.010 . 1 . . . . 260 . . . 5854 1 1204 . 1 1 261 261 GLN CA C 13 52.680 0.200 . 1 . . . . 260 . . . 5854 1 1205 . 1 1 261 261 GLN CB C 13 30.970 0.200 . 1 . . . . 260 . . . 5854 1 1206 . 1 1 261 261 GLN C C 13 176.340 0.200 . 1 . . . . 260 . . . 5854 1 1207 . 1 1 262 262 VAL N N 15 116.040 0.050 . 1 . . . . 261 . . . 5854 1 1208 . 1 1 262 262 VAL H H 1 8.110 0.010 . 1 . . . . 261 . . . 5854 1 1209 . 1 1 262 262 VAL CA C 13 61.580 0.200 . 1 . . . . 261 . . . 5854 1 1210 . 1 1 262 262 VAL CB C 13 27.940 0.200 . 1 . . . . 261 . . . 5854 1 1211 . 1 1 262 262 VAL C C 13 175.220 0.200 . 1 . . . . 261 . . . 5854 1 1212 . 1 1 263 263 PRO CA C 13 64.320 0.200 . 1 . . . . 262 . . . 5854 1 1213 . 1 1 263 263 PRO CB C 13 30.100 0.200 . 1 . . . . 262 . . . 5854 1 1214 . 1 1 263 263 PRO C C 13 174.780 0.200 . 1 . . . . 262 . . . 5854 1 1215 . 1 1 264 264 ALA N N 15 125.070 0.050 . 1 . . . . 263 . . . 5854 1 1216 . 1 1 264 264 ALA H H 1 7.060 0.010 . 1 . . . . 263 . . . 5854 1 1217 . 1 1 264 264 ALA CA C 13 52.980 0.200 . 1 . . . . 263 . . . 5854 1 1218 . 1 1 264 264 ALA CB C 13 19.700 0.200 . 1 . . . . 263 . . . 5854 1 1219 . 1 1 264 264 ALA C C 13 175.820 0.200 . 1 . . . . 263 . . . 5854 1 1220 . 1 1 265 265 SER N N 15 118.810 0.050 . 1 . . . . 264 . . . 5854 1 1221 . 1 1 265 265 SER H H 1 9.240 0.010 . 1 . . . . 264 . . . 5854 1 1222 . 1 1 265 265 SER CA C 13 56.650 0.200 . 1 . . . . 264 . . . 5854 1 1223 . 1 1 265 265 SER CB C 13 67.970 0.200 . 1 . . . . 264 . . . 5854 1 1224 . 1 1 265 265 SER C C 13 175.310 0.200 . 1 . . . . 264 . . . 5854 1 1225 . 1 1 266 266 MET N N 15 118.470 0.050 . 1 . . . . 265 . . . 5854 1 1226 . 1 1 266 266 MET H H 1 7.420 0.010 . 1 . . . . 265 . . . 5854 1 1227 . 1 1 266 266 MET CA C 13 56.680 0.200 . 1 . . . . 265 . . . 5854 1 1228 . 1 1 266 266 MET CB C 13 31.100 0.200 . 1 . . . . 265 . . . 5854 1 1229 . 1 1 266 266 MET C C 13 174.430 0.200 . 1 . . . . 265 . . . 5854 1 1230 . 1 1 267 267 PHE N N 15 120.260 0.050 . 1 . . . . 266 . . . 5854 1 1231 . 1 1 267 267 PHE H H 1 7.410 0.010 . 1 . . . . 266 . . . 5854 1 1232 . 1 1 267 267 PHE CA C 13 57.330 0.200 . 1 . . . . 266 . . . 5854 1 1233 . 1 1 267 267 PHE CB C 13 37.570 0.200 . 1 . . . . 266 . . . 5854 1 1234 . 1 1 267 267 PHE C C 13 174.980 0.200 . 1 . . . . 266 . . . 5854 1 1235 . 1 1 268 268 ASP N N 15 121.660 0.050 . 1 . . . . 267 . . . 5854 1 1236 . 1 1 268 268 ASP H H 1 7.200 0.010 . 1 . . . . 267 . . . 5854 1 1237 . 1 1 268 268 ASP CA C 13 54.050 0.200 . 1 . . . . 267 . . . 5854 1 1238 . 1 1 268 268 ASP CB C 13 43.170 0.200 . 1 . . . . 267 . . . 5854 1 1239 . 1 1 268 268 ASP C C 13 174.750 0.200 . 1 . . . . 267 . . . 5854 1 1240 . 1 1 269 269 ASP N N 15 117.750 0.050 . 1 . . . . 268 . . . 5854 1 1241 . 1 1 269 269 ASP H H 1 8.570 0.010 . 1 . . . . 268 . . . 5854 1 1242 . 1 1 269 269 ASP CA C 13 53.980 0.200 . 1 . . . . 268 . . . 5854 1 1243 . 1 1 269 269 ASP CB C 13 41.690 0.200 . 1 . . . . 268 . . . 5854 1 1244 . 1 1 269 269 ASP C C 13 179.660 0.200 . 1 . . . . 268 . . . 5854 1 1245 . 1 1 270 270 TRP N N 15 119.560 0.050 . 1 . . . . 269 . . . 5854 1 1246 . 1 1 270 270 TRP H H 1 7.370 0.010 . 1 . . . . 269 . . . 5854 1 1247 . 1 1 270 270 TRP CA C 13 58.400 0.200 . 1 . . . . 269 . . . 5854 1 1248 . 1 1 270 270 TRP CB C 13 27.960 0.200 . 1 . . . . 269 . . . 5854 1 1249 . 1 1 270 270 TRP C C 13 176.280 0.200 . 1 . . . . 269 . . . 5854 1 1250 . 1 1 271 271 TRP N N 15 118.020 0.050 . 1 . . . . 270 . . . 5854 1 1251 . 1 1 271 271 TRP H H 1 5.670 0.010 . 1 . . . . 270 . . . 5854 1 1252 . 1 1 271 271 TRP CA C 13 54.000 0.200 . 1 . . . . 270 . . . 5854 1 1253 . 1 1 271 271 TRP CB C 13 28.010 0.200 . 1 . . . . 270 . . . 5854 1 1254 . 1 1 271 271 TRP C C 13 175.270 0.200 . 1 . . . . 270 . . . 5854 1 1255 . 1 1 272 272 LYS N N 15 127.950 0.050 . 1 . . . . 271 . . . 5854 1 1256 . 1 1 272 272 LYS H H 1 6.200 0.010 . 1 . . . . 271 . . . 5854 1 1257 . 1 1 272 272 LYS CA C 13 58.910 0.200 . 1 . . . . 271 . . . 5854 1 1258 . 1 1 272 272 LYS CB C 13 32.310 0.200 . 1 . . . . 271 . . . 5854 1 1259 . 1 1 272 272 LYS C C 13 181.920 0.200 . 1 . . . . 271 . . . 5854 1 stop_ save_