data_4954 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4954 _Entry.Title ; 1H, 13C and 15N chemical shifts assignments for the N-terminal domain of riboflavin synthase of E. Coli with riboflavin as a bound ligand ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-02-07 _Entry.Accession_date 2001-02-07 _Entry.Last_release_date 2002-02-01 _Entry.Original_release_date 2002-02-01 _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 Vincent Truffault . . . 4954 2 Murray Coles . . . 4954 3 Tammo Diercks . . . 4954 4 Kerstin Abelmann . . . 4954 5 Sabine Eberhardt . . . 4954 6 Holger Luettgen . . . 4954 7 Adelbert Bacher . . . 4954 8 Horst Kessler . . . 4954 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4954 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 661 4954 '13C chemical shifts' 397 4954 '15N chemical shifts' 105 4954 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 . . 2002-02-01 2001-02-07 original author . 4954 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4954 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21293198 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'The Solution Strucutre of the N-terminal Domain of Riboflavin Synthase' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 309 _Citation.Journal_issue 4 _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 949 _Citation.Page_last 960 _Citation.Year 2001 _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 Vincent Truffault . . . 4954 1 2 Murray Coles . . . 4954 1 3 Tammo Diercks . . . 4954 1 4 Kerstin Abelmann . . . 4954 1 5 Sabine Eberhardt . . . 4954 1 6 Holger Luettgen . . . 4954 1 7 Adelbert Bacher . . . 4954 1 8 Horst Kessler . . . 4954 1 stop_ save_ save_ref-1 _Citation.Sf_category citations _Citation.Sf_framecode ref-1 _Citation.Entry_ID 4954 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9615996 _Citation.Full_citation ; Leutner M, Gschwind RM, Liermann J, Schwarz C, Gemmecker G, Kessler H. Automated backbone assignment of labeled proteins using the threshold accepting algorithm. J Biomol NMR. 1998 Jan;11(1):31-43. ; _Citation.Title 'Automated backbone assignment of labeled proteins using the threshold accepting algorithm.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 11 _Citation.Journal_issue 1 _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 31 _Citation.Page_last 43 _Citation.Year 1998 _Citation.Details ; The sequential assignment of backbone resonances is the first step in the structure determination of proteins by heteronuclear NMR. For larger proteins, an assignment strategy based on proton side-chain information is no longer suitable for the use in an automated procedure. Our program PASTA (Protein ASsignment by Threshold Accepting) is therefore designed to partially or fully automate the sequential assignment of proteins, based on the analysis of NMR backbone resonances plus C beta information. In order to overcome the problems caused by peak overlap and missing signals in an automated assignment process, PASTA uses threshold accepting, a combinatorial optimization strategy, which is superior to simulated annealing due to generally faster convergence and better solutions. The reliability of this algorithm is shown by reproducing the complete sequential backbone assignment of several proteins from published NMR data. The robustness of the algorithm against misassigned signals, noise, spectral overlap and missing peaks is shown by repeating the assignment with reduced sequential information and increased chemical shift tolerances. The performance of the program on real data is finally demonstrated with automatically picked peak lists of human nonpancreatic synovial phospholipase A2, a protein with 124 residues. ; 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 M Leutner M. . . 4954 2 2 'R M' Gschwind R. M. . 4954 2 3 J Liermann J. . . 4954 2 4 C Schwarz C. . . 4954 2 5 G Gemmecker G. . . 4954 2 6 H Kessler H. . . 4954 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_RiSy-N _Assembly.Sf_category assembly _Assembly.Sf_framecode system_RiSy-N _Assembly.Entry_ID 4954 _Assembly.ID 1 _Assembly.Name 'Riboflavin Synthase N-domain' _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number 2.5.1.9 _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 4954 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 'Riboflavin Synthase subunit 1' 1 $RiSy_monomer . . . native . . 1 . . 4954 1 2 'Riboflavin Synthase subunit 2' 1 $RiSy_monomer . . . native . . 1 . . 4954 1 3 'Riboflavin 1' 2 $entity_RBF . . . native . . 2 . . 4954 1 4 'Riboflavin 2' 2 $entity_RBF . . . native . . 2 . . 4954 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1HZE . . . . . 'to be released on 2002-01-01' 4954 1 . PDB 1I18 . . . . . 'to be released on 2002-01-01' 4954 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Riboflavin Synthase N-domain' system 4954 1 RiSy-N abbreviation 4954 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'synthesis of riboflavin in bacteria' 4954 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RiSy_monomer _Entity.Sf_category entity _Entity.Sf_framecode RiSy_monomer _Entity.Entry_ID 4954 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Riboflavin Synthase' _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 ; MFTGIVQGTAKLVSIDEKPN FRTHVVELPDHMLDGLETGA SVAHNGCCLTVTEINGNHVS FDLMKETLRITNLGDLKVGD WVNVERAAKFSDEIGGH ; _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 97 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 1HZE . "Solution Structure Of The N-Terminal Domain Of Riboflavin Synthase From E. Coli" . . . . . 100.00 97 100.00 100.00 1.11e-63 . . . . 4954 1 2 no PDB 1I18 . "Solution Structure Of The N-Terminal Domain Of Riboflavin Synthase From E. Coli" . . . . . 100.00 97 100.00 100.00 1.11e-63 . . . . 4954 1 3 no PDB 1I8D . "Crystal Structure Of Riboflavin Synthase" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 4 no PDB 1PKV . "The N-Terminal Domain Of Riboflavin Synthase In Complex With Riboflavin" . . . . . 100.00 97 100.00 100.00 1.11e-63 . . . . 4954 1 5 no DBJ BAA15429 . "riboflavin synthase, alpha subunit [Escherichia coli str. K-12 substr. W3110]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 6 no DBJ BAB35794 . "riboflavin synthase alpha chain [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 213 100.00 100.00 1.89e-63 . . . . 4954 1 7 no DBJ BAG77310 . "riboflavin synthase alpha subunit [Escherichia coli SE11]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 8 no DBJ BAI25639 . "riboflavin synthase, alpha subunit [Escherichia coli O26:H11 str. 11368]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 9 no DBJ BAI30613 . "riboflavin synthase, alpha subunit [Escherichia coli O103:H2 str. 12009]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 10 no EMBL CAA48861 . "riboflavin synthase [Escherichia coli]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 11 no EMBL CAP76161 . "riboflavin synthase alpha chain [Escherichia coli LF82]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 12 no EMBL CAQ32140 . "riboflavin synthase [Escherichia coli BL21(DE3)]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 13 no EMBL CAQ98571 . "riboflavin synthase, alpha subunit [Escherichia coli IAI1]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 14 no EMBL CAR03023 . "riboflavin synthase, alpha subunit [Escherichia coli S88]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 15 no GB AAB47940 . "riboflavin synthase, alpha chain [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 16 no GB AAC74734 . "riboflavin synthase, alpha subunit [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 17 no GB AAG56651 . "riboflavin synthase, alpha chain [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 213 100.00 100.00 1.89e-63 . . . . 4954 1 18 no GB AAN43269 . "riboflavin synthase, alpha chain [Shigella flexneri 2a str. 301]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 19 no GB AAN80516 . "Riboflavin synthase alpha chain [Escherichia coli CFT073]" . . . . . 100.00 213 100.00 100.00 2.06e-63 . . . . 4954 1 20 no REF NP_288098 . "riboflavin synthase subunit alpha [Escherichia coli O157:H7 str. EDL933]" . . . . . 100.00 213 100.00 100.00 1.89e-63 . . . . 4954 1 21 no REF NP_310398 . "riboflavin synthase subunit alpha [Escherichia coli O157:H7 str. Sakai]" . . . . . 100.00 213 100.00 100.00 1.89e-63 . . . . 4954 1 22 no REF NP_416179 . "riboflavin synthase, alpha subunit [Escherichia coli str. K-12 substr. MG1655]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 23 no REF NP_707562 . "riboflavin synthase subunit alpha [Shigella flexneri 2a str. 301]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 24 no REF NP_753951 . "riboflavin synthase subunit alpha [Escherichia coli CFT073]" . . . . . 100.00 213 100.00 100.00 2.06e-63 . . . . 4954 1 25 no SP P0AFU8 . "RecName: Full=Riboflavin synthase; Short=RS [Escherichia coli K-12]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 26 no SP P0AFU9 . "RecName: Full=Riboflavin synthase; Short=RS [Shigella flexneri]" . . . . . 100.00 213 100.00 100.00 2.35e-63 . . . . 4954 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Riboflavin Synthase' common 4954 1 RISA abbreviation 4954 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 . MET . 4954 1 2 . PHE . 4954 1 3 . THR . 4954 1 4 . GLY . 4954 1 5 . ILE . 4954 1 6 . VAL . 4954 1 7 . GLN . 4954 1 8 . GLY . 4954 1 9 . THR . 4954 1 10 . ALA . 4954 1 11 . LYS . 4954 1 12 . LEU . 4954 1 13 . VAL . 4954 1 14 . SER . 4954 1 15 . ILE . 4954 1 16 . ASP . 4954 1 17 . GLU . 4954 1 18 . LYS . 4954 1 19 . PRO . 4954 1 20 . ASN . 4954 1 21 . PHE . 4954 1 22 . ARG . 4954 1 23 . THR . 4954 1 24 . HIS . 4954 1 25 . VAL . 4954 1 26 . VAL . 4954 1 27 . GLU . 4954 1 28 . LEU . 4954 1 29 . PRO . 4954 1 30 . ASP . 4954 1 31 . HIS . 4954 1 32 . MET . 4954 1 33 . LEU . 4954 1 34 . ASP . 4954 1 35 . GLY . 4954 1 36 . LEU . 4954 1 37 . GLU . 4954 1 38 . THR . 4954 1 39 . GLY . 4954 1 40 . ALA . 4954 1 41 . SER . 4954 1 42 . VAL . 4954 1 43 . ALA . 4954 1 44 . HIS . 4954 1 45 . ASN . 4954 1 46 . GLY . 4954 1 47 . CYS . 4954 1 48 . CYS . 4954 1 49 . LEU . 4954 1 50 . THR . 4954 1 51 . VAL . 4954 1 52 . THR . 4954 1 53 . GLU . 4954 1 54 . ILE . 4954 1 55 . ASN . 4954 1 56 . GLY . 4954 1 57 . ASN . 4954 1 58 . HIS . 4954 1 59 . VAL . 4954 1 60 . SER . 4954 1 61 . PHE . 4954 1 62 . ASP . 4954 1 63 . LEU . 4954 1 64 . MET . 4954 1 65 . LYS . 4954 1 66 . GLU . 4954 1 67 . THR . 4954 1 68 . LEU . 4954 1 69 . ARG . 4954 1 70 . ILE . 4954 1 71 . THR . 4954 1 72 . ASN . 4954 1 73 . LEU . 4954 1 74 . GLY . 4954 1 75 . ASP . 4954 1 76 . LEU . 4954 1 77 . LYS . 4954 1 78 . VAL . 4954 1 79 . GLY . 4954 1 80 . ASP . 4954 1 81 . TRP . 4954 1 82 . VAL . 4954 1 83 . ASN . 4954 1 84 . VAL . 4954 1 85 . GLU . 4954 1 86 . ARG . 4954 1 87 . ALA . 4954 1 88 . ALA . 4954 1 89 . LYS . 4954 1 90 . PHE . 4954 1 91 . SER . 4954 1 92 . ASP . 4954 1 93 . GLU . 4954 1 94 . ILE . 4954 1 95 . GLY . 4954 1 96 . GLY . 4954 1 97 . HIS . 4954 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 4954 1 . PHE 2 2 4954 1 . THR 3 3 4954 1 . GLY 4 4 4954 1 . ILE 5 5 4954 1 . VAL 6 6 4954 1 . GLN 7 7 4954 1 . GLY 8 8 4954 1 . THR 9 9 4954 1 . ALA 10 10 4954 1 . LYS 11 11 4954 1 . LEU 12 12 4954 1 . VAL 13 13 4954 1 . SER 14 14 4954 1 . ILE 15 15 4954 1 . ASP 16 16 4954 1 . GLU 17 17 4954 1 . LYS 18 18 4954 1 . PRO 19 19 4954 1 . ASN 20 20 4954 1 . PHE 21 21 4954 1 . ARG 22 22 4954 1 . THR 23 23 4954 1 . HIS 24 24 4954 1 . VAL 25 25 4954 1 . VAL 26 26 4954 1 . GLU 27 27 4954 1 . LEU 28 28 4954 1 . PRO 29 29 4954 1 . ASP 30 30 4954 1 . HIS 31 31 4954 1 . MET 32 32 4954 1 . LEU 33 33 4954 1 . ASP 34 34 4954 1 . GLY 35 35 4954 1 . LEU 36 36 4954 1 . GLU 37 37 4954 1 . THR 38 38 4954 1 . GLY 39 39 4954 1 . ALA 40 40 4954 1 . SER 41 41 4954 1 . VAL 42 42 4954 1 . ALA 43 43 4954 1 . HIS 44 44 4954 1 . ASN 45 45 4954 1 . GLY 46 46 4954 1 . CYS 47 47 4954 1 . CYS 48 48 4954 1 . LEU 49 49 4954 1 . THR 50 50 4954 1 . VAL 51 51 4954 1 . THR 52 52 4954 1 . GLU 53 53 4954 1 . ILE 54 54 4954 1 . ASN 55 55 4954 1 . GLY 56 56 4954 1 . ASN 57 57 4954 1 . HIS 58 58 4954 1 . VAL 59 59 4954 1 . SER 60 60 4954 1 . PHE 61 61 4954 1 . ASP 62 62 4954 1 . LEU 63 63 4954 1 . MET 64 64 4954 1 . LYS 65 65 4954 1 . GLU 66 66 4954 1 . THR 67 67 4954 1 . LEU 68 68 4954 1 . ARG 69 69 4954 1 . ILE 70 70 4954 1 . THR 71 71 4954 1 . ASN 72 72 4954 1 . LEU 73 73 4954 1 . GLY 74 74 4954 1 . ASP 75 75 4954 1 . LEU 76 76 4954 1 . LYS 77 77 4954 1 . VAL 78 78 4954 1 . GLY 79 79 4954 1 . ASP 80 80 4954 1 . TRP 81 81 4954 1 . VAL 82 82 4954 1 . ASN 83 83 4954 1 . VAL 84 84 4954 1 . GLU 85 85 4954 1 . ARG 86 86 4954 1 . ALA 87 87 4954 1 . ALA 88 88 4954 1 . LYS 89 89 4954 1 . PHE 90 90 4954 1 . SER 91 91 4954 1 . ASP 92 92 4954 1 . GLU 93 93 4954 1 . ILE 94 94 4954 1 . GLY 95 95 4954 1 . GLY 96 96 4954 1 . HIS 97 97 4954 1 stop_ save_ save_entity_RBF _Entity.Sf_category entity _Entity.Sf_framecode entity_RBF _Entity.Entry_ID 4954 _Entity.ID 2 _Entity.BMRB_code RBF _Entity.Name RIBOFLAVIN _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID RBF _Entity.Nonpolymer_comp_label $chem_comp_RBF _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 376.364 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID RIBOFLAVIN BMRB 4954 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID RIBOFLAVIN BMRB 4954 2 RBF 'Three letter code' 4954 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 RBF . 4954 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 RBF C1' 4954 2 2 1 RBF C10 4954 2 3 1 RBF C2 4954 2 4 1 RBF C2' 4954 2 5 1 RBF C3' 4954 2 6 1 RBF C4 4954 2 7 1 RBF C4' 4954 2 8 1 RBF C4A 4954 2 9 1 RBF C5' 4954 2 10 1 RBF C5A 4954 2 11 1 RBF C6 4954 2 12 1 RBF C7 4954 2 13 1 RBF C7M 4954 2 14 1 RBF C8 4954 2 15 1 RBF C8M 4954 2 16 1 RBF C9 4954 2 17 1 RBF C9A 4954 2 18 1 RBF HC11 4954 2 19 1 RBF HC12 4954 2 20 1 RBF HC2' 4954 2 21 1 RBF HC3' 4954 2 22 1 RBF HC4' 4954 2 23 1 RBF HC51 4954 2 24 1 RBF HC52 4954 2 25 1 RBF HC6 4954 2 26 1 RBF HC71 4954 2 27 1 RBF HC72 4954 2 28 1 RBF HC73 4954 2 29 1 RBF HC81 4954 2 30 1 RBF HC82 4954 2 31 1 RBF HC83 4954 2 32 1 RBF HC9 4954 2 33 1 RBF HN3 4954 2 34 1 RBF HO2' 4954 2 35 1 RBF HO3' 4954 2 36 1 RBF HO4' 4954 2 37 1 RBF HO5' 4954 2 38 1 RBF N1 4954 2 39 1 RBF N10 4954 2 40 1 RBF N3 4954 2 41 1 RBF N5 4954 2 42 1 RBF O2 4954 2 43 1 RBF O2' 4954 2 44 1 RBF O3' 4954 2 45 1 RBF O4 4954 2 46 1 RBF O4' 4954 2 47 1 RBF O5' 4954 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4954 _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 $RiSy_monomer . 562 . . 'Escherichia coli' 'E. coli' . . Eubacteria . Escherichia coli . . . . . . . . . . . . . . . . . . . . . 4954 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 4954 _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 $RiSy_monomer . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 4954 1 2 2 $entity_RBF . vendor . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RBF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RBF _Chem_comp.Entry_ID 4954 _Chem_comp.ID RBF _Chem_comp.Provenance PDB _Chem_comp.Name RIBOFLAVIN _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code RBF _Chem_comp.PDB_code RBF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RBF _Chem_comp.Number_atoms_all 47 _Chem_comp.Number_atoms_nh 27 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 'RIBOFLAVINE; VITAMIN B2' _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C17 H20 N4 O6' _Chem_comp.Formula_weight 376.364 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 1BU5 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 InChI InChI 1.03 4954 RBF AUNGANRZJHBGPY-SCRDCRAPSA-N InChIKey InChI 1.03 4954 RBF O=C2N=C1N(c3cc(c(cc3N=C1C(=O)N2)C)C)CC(O)C(O)C(O)CO SMILES ACDLabs 10.04 4954 RBF Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[CH](O)[CH](O)[CH](O)CO)c2cc1C SMILES CACTVS 3.341 4954 RBF Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O SMILES 'OpenEye OEToolkits' 1.5.0 4954 RBF Cc1cc2N=C3C(=O)NC(=O)N=C3N(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C SMILES_CANONICAL CACTVS 3.341 4954 RBF Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@@H]([C@@H](CO)O)O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4954 RBF stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID 1-deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol 'SYSTEMATIC NAME' ACDLabs 10.04 4954 RBF 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4954 RBF stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1' C1' C1' C1* . C . . N 0 . . . 1 no no . . . . 64.153 . 15.809 . 32.997 . 0.071 -1.165 -0.784 19 . 4954 RBF C10 C10 C10 C10 . C . . N 0 . . . 1 yes no . . . . 64.263 . 13.480 . 33.580 . -1.252 -0.397 1.139 18 . 4954 RBF C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . 63.169 . 11.920 . 32.047 . -3.567 -0.449 1.081 2 . 4954 RBF C2' C2' C2' C2* . C . . S 0 . . . 1 no no . . . . 62.983 . 16.483 . 33.740 . 0.091 -0.022 -1.800 20 . 4954 RBF C3' C3' C3' C3* . C . . S 0 . . . 1 no no . . . . 62.539 . 17.723 . 33.018 . 0.201 -0.598 -3.213 22 . 4954 RBF C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . 64.253 . 11.071 . 34.006 . -2.658 0.379 3.082 5 . 4954 RBF C4' C4' C4' C4* . C . . R 0 . . . 1 no no . . . . 63.558 . 18.723 . 32.686 . 0.221 0.545 -4.230 24 . 4954 RBF C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 64.656 . 12.448 . 34.429 . -1.315 0.158 2.501 7 . 4954 RBF C5' C5' C5' C5* . C . . N 0 . . . 1 no no . . . . 62.790 . 20.110 . 32.744 . 0.332 -0.030 -5.643 26 . 4954 RBF C5A C5A C5A C5A . C . . N 0 . . . 1 yes no . . . . 65.711 . 13.877 . 35.822 . 0.983 0.225 2.600 9 . 4954 RBF C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . 66.487 . 14.059 . 36.962 . 2.153 0.533 3.320 10 . 4954 RBF C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . 66.917 . 15.314 . 37.283 . 3.374 0.318 2.758 11 . 4954 RBF C7M C7M C7M C7M . C . . N 0 . . . 1 no no . . . . 67.758 . 15.674 . 38.495 . 4.622 0.650 3.535 12 . 4954 RBF C8 C8 C8 C8 . C . . N 0 . . . 1 yes no . . . . 66.550 . 16.417 . 36.470 . 3.483 -0.199 1.471 13 . 4954 RBF C8M C8M C8M C8M . C . . N 0 . . . 1 no no . . . . 67.052 . 17.822 . 36.915 . 4.847 -0.427 0.871 14 . 4954 RBF C9 C9 C9 C9 . C . . N 0 . . . 1 yes no . . . . 65.798 . 16.295 . 35.350 . 2.357 -0.514 0.744 15 . 4954 RBF C9A C9A C9A C9A . C . . N 0 . . . 1 yes no . . . . 65.386 . 14.989 . 35.045 . 1.095 -0.306 1.295 16 . 4954 RBF HC11 HC11 HC11 1HC1 . H . . N 0 . . . 0 no no . . . . 64.956 . 16.515 . 32.681 . 0.991 -1.744 -0.870 37 . 4954 RBF HC12 HC12 HC12 2HC1 . H . . N 0 . . . 0 no no . . . . 63.893 . 15.448 . 31.974 . -0.783 -1.812 -0.981 38 . 4954 RBF HC2' HC2' HC2' HC2* . H . . N 0 . . . 0 no no . . . . 63.353 . 16.686 . 34.771 . 0.946 0.624 -1.603 39 . 4954 RBF HC3' HC3' HC3' HC3* . H . . N 0 . . . 0 no no . . . . 61.911 . 18.348 . 33.694 . -0.653 -1.244 -3.411 41 . 4954 RBF HC4' HC4' HC4' HC4* . H . . N 0 . . . 0 no no . . . . 64.014 . 18.321 . 31.751 . 1.076 1.192 -4.033 43 . 4954 RBF HC51 HC51 HC51 1HC5 . H . . N 0 . . . 0 no no . . . . 61.942 . 20.178 . 33.464 . 1.252 -0.608 -5.729 45 . 4954 RBF HC52 HC52 HC52 2HC5 . H . . N 0 . . . 0 no no . . . . 63.343 . 20.966 . 33.195 . -0.522 -0.676 -5.840 46 . 4954 RBF HC6 HC6 HC6 HC6 . H . . N 0 . . . 1 no no . . . . 66.760 . 13.209 . 37.610 . 2.082 0.940 4.318 29 . 4954 RBF HC71 HC71 HC71 1HC7 . H . . N 0 . . . 0 no no . . . . 68.109 . 16.699 . 38.757 . 4.934 -0.220 4.111 30 . 4954 RBF HC72 HC72 HC72 2HC7 . H . . N 0 . . . 0 no no . . . . 67.212 . 15.286 . 39.387 . 5.416 0.932 2.844 31 . 4954 RBF HC73 HC73 HC73 3HC7 . H . . N 0 . . . 0 no no . . . . 68.665 . 15.027 . 38.455 . 4.418 1.479 4.212 32 . 4954 RBF HC81 HC81 HC81 1HC8 . H . . N 0 . . . 0 no no . . . . 66.763 . 18.689 . 36.276 . 5.162 0.468 0.336 33 . 4954 RBF HC82 HC82 HC82 2HC8 . H . . N 0 . . . 0 no no . . . . 66.735 . 18.013 . 37.966 . 5.561 -0.646 1.665 34 . 4954 RBF HC83 HC83 HC83 3HC8 . H . . N 0 . . . 0 no no . . . . 68.160 . 17.800 . 37.033 . 4.804 -1.268 0.179 35 . 4954 RBF HC9 HC9 HC9 HC9 . H . . N 0 . . . 1 no no . . . . 65.544 . 17.179 . 34.741 . 2.452 -0.919 -0.252 36 . 4954 RBF HN3 HN3 HN3 HN3 . H . . N 0 . . . 1 no no . . . . 63.297 . 9.922 . 32.571 . -4.619 0.183 2.664 28 . 4954 RBF HO2' HO2' HO2' HO2* . H . . N 0 . . . 0 no no . . . . 61.077 . 16.053 . 34.181 . -1.845 0.128 -1.869 40 . 4954 RBF HO3' HO3' HO3' HO3* . H . . N 0 . . . 0 no no . . . . 61.576 . 18.006 . 31.447 . 2.138 -0.748 -3.145 42 . 4954 RBF HO4' HO4' HO4' HO4* . H . . N 0 . . . 0 no no . . . . 65.252 . 19.653 . 33.384 . -1.714 0.695 -4.299 44 . 4954 RBF HO5' HO5' HO5' HO5* . H . . N 0 . . . 0 no no . . . . 62.000 . 21.055 . 31.397 . 0.421 0.633 -7.467 47 . 4954 RBF N1 N1 N1 N1 . N . . N 0 . . . 1 yes no . . . . 63.558 . 13.186 . 32.470 . -2.385 -0.668 0.511 1 . 4954 RBF N10 N10 N10 N10 . N . . N 0 . . . 1 yes no . . . . 64.626 . 14.718 . 33.932 . -0.034 -0.614 0.568 17 . 4954 RBF N3 N3 N3 N3 . N . . N 0 . . . 1 yes no . . . . 63.547 . 10.872 . 32.846 . -3.724 0.052 2.314 4 . 4954 RBF N5 N5 N5 N5 . N . . N 0 . . . 1 yes no . . . . 65.305 . 12.580 . 35.525 . -0.217 0.438 3.155 8 . 4954 RBF O2 O2 O2 O2 . O . . N 0 . . . 1 no no . . . . 62.558 . 11.667 . 31.043 . -4.568 -0.723 0.444 3 . 4954 RBF O2' O2' O2' O2* . O . . N 0 . . . 1 no no . . . . 61.799 . 15.638 . 33.723 . -1.115 0.735 -1.688 21 . 4954 RBF O3' O3' O3' O3* . O . . N 0 . . . 1 no no . . . . 61.857 . 17.222 . 31.904 . 1.408 -1.356 -3.326 23 . 4954 RBF O4 O4 O4 O4 . O . . N 0 . . . 1 no no . . . . 64.578 . 10.181 . 34.775 . -2.798 0.835 4.200 6 . 4954 RBF O4' O4' O4' O4* . O . . N 0 . . . 1 no no . . . . 64.592 . 19.005 . 33.600 . -0.984 1.303 -4.117 25 . 4954 RBF O5' O5' O5' O5* . O . . N 0 . . . 1 no no . . . . 62.460 . 20.225 . 31.363 . 0.350 1.038 -6.592 27 . 4954 RBF stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N1 C2 yes N 1 . 4954 RBF 2 . DOUB N1 C10 yes N 2 . 4954 RBF 3 . DOUB C2 O2 no N 3 . 4954 RBF 4 . SING C2 N3 yes N 4 . 4954 RBF 5 . SING N3 C4 yes N 5 . 4954 RBF 6 . SING N3 HN3 no N 6 . 4954 RBF 7 . DOUB C4 O4 no N 7 . 4954 RBF 8 . SING C4 C4A yes N 8 . 4954 RBF 9 . DOUB C4A N5 yes N 9 . 4954 RBF 10 . SING C4A C10 yes N 10 . 4954 RBF 11 . SING N5 C5A yes N 11 . 4954 RBF 12 . DOUB C5A C6 yes N 12 . 4954 RBF 13 . SING C5A C9A yes N 13 . 4954 RBF 14 . SING C6 C7 yes N 14 . 4954 RBF 15 . SING C6 HC6 no N 15 . 4954 RBF 16 . SING C7 C7M no N 16 . 4954 RBF 17 . DOUB C7 C8 yes N 17 . 4954 RBF 18 . SING C7M HC71 no N 18 . 4954 RBF 19 . SING C7M HC72 no N 19 . 4954 RBF 20 . SING C7M HC73 no N 20 . 4954 RBF 21 . SING C8 C8M no N 21 . 4954 RBF 22 . SING C8 C9 yes N 22 . 4954 RBF 23 . SING C8M HC81 no N 23 . 4954 RBF 24 . SING C8M HC82 no N 24 . 4954 RBF 25 . SING C8M HC83 no N 25 . 4954 RBF 26 . DOUB C9 C9A yes N 26 . 4954 RBF 27 . SING C9 HC9 no N 27 . 4954 RBF 28 . SING C9A N10 yes N 28 . 4954 RBF 29 . SING N10 C10 yes N 29 . 4954 RBF 30 . SING N10 C1' no N 30 . 4954 RBF 31 . SING C1' C2' no N 31 . 4954 RBF 32 . SING C1' HC11 no N 32 . 4954 RBF 33 . SING C1' HC12 no N 33 . 4954 RBF 34 . SING C2' O2' no N 34 . 4954 RBF 35 . SING C2' C3' no N 35 . 4954 RBF 36 . SING C2' HC2' no N 36 . 4954 RBF 37 . SING O2' HO2' no N 37 . 4954 RBF 38 . SING C3' O3' no N 38 . 4954 RBF 39 . SING C3' C4' no N 39 . 4954 RBF 40 . SING C3' HC3' no N 40 . 4954 RBF 41 . SING O3' HO3' no N 41 . 4954 RBF 42 . SING C4' O4' no N 42 . 4954 RBF 43 . SING C4' C5' no N 43 . 4954 RBF 44 . SING C4' HC4' no N 44 . 4954 RBF 45 . SING O4' HO4' no N 45 . 4954 RBF 46 . SING C5' O5' no N 46 . 4954 RBF 47 . SING C5' HC51 no N 47 . 4954 RBF 48 . SING C5' HC52 no N 48 . 4954 RBF 49 . SING O5' HO5' no N 49 . 4954 RBF stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_protein_labelled _Sample.Sf_category sample _Sample.Sf_framecode protein_labelled _Sample.Entry_ID 4954 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Riboflavin is in large excess' _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 'Riboflavin Synthase' '[U-13C; U-15N]' . . 1 $RiSy_monomer . . 1.0 . . mM . . . . 4954 1 2 RIBOFLAVINE . . . 2 $entity_RBF . . . . . mM . . . . 4954 1 stop_ save_ save_riboflavin_labelled _Sample.Sf_category sample _Sample.Sf_framecode riboflavin_labelled _Sample.Entry_ID 4954 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Riboflavin is in large excess' _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 'Riboflavin Synthase' [U-15N] . . 1 $RiSy_monomer . . 1.0 . . mM . . . . 4954 2 2 RIBOFLAVINE '[U-13C; U-15N]' . . 2 $entity_RBF . . . . . mM . . . . 4954 2 stop_ save_ ####################### # Sample conditions # ####################### save_general _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode general _Sample_condition_list.Entry_ID 4954 _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 7.3 0.2 n/a 4954 1 temperature 300 0.1 K 4954 1 'ionic strength' 0.125 . M 4954 1 stop_ save_ ############################ # Computer software used # ############################ save_PASTA _Software.Sf_category software _Software.Sf_framecode PASTA _Software.Entry_ID 4954 _Software.ID 1 _Software.Name PASTA _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'automatic sequential assignment' 4954 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref-1 4954 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4954 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4954 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4954 _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_1 Bruker DMX . 600 . . . 4954 1 2 NMR_spectrometer_2 Bruker DMX . 750 . . . 4954 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 4954 _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 HNCACB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 2 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 3 HBHA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 4 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 5 HNHB . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 6 HCACO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 7 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 8 HCCH-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 9 CCH-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 10 1H-15N-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 11 1H-13C-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 12 CNH-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 13 NNH-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 14 NCH-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 15 CCH-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 16 2D-13C-filtered,12C-edited-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 17 2D-12C-edited,13C-filtered-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4954 1 stop_ 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 4954 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 . direct 1.0 . . . . . . . . . 4954 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . . . . . . . 4954 1 C 13 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.251449530 . . . . . . . . . 4954 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 4954 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $general _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 $protein_labelled . 4954 1 . . 2 $riboflavin_labelled . 4954 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 3.71 0.02 . 1 . . . . . . . . 4954 1 2 . 1 1 1 1 MET HB2 H 1 1.88 0.02 . 1 . . . . . . . . 4954 1 3 . 1 1 1 1 MET HB3 H 1 1.88 0.02 . 1 . . . . . . . . 4954 1 4 . 1 1 1 1 MET HG2 H 1 2.54 0.02 . 2 . . . . . . . . 4954 1 5 . 1 1 1 1 MET HG3 H 1 2.26 0.02 . 2 . . . . . . . . 4954 1 6 . 1 1 1 1 MET CA C 13 55.73 0.1 . 1 . . . . . . . . 4954 1 7 . 1 1 1 1 MET CB C 13 35.30 0.1 . 1 . . . . . . . . 4954 1 8 . 1 1 1 1 MET CG C 13 32.12 0.1 . 1 . . . . . . . . 4954 1 9 . 1 1 1 1 MET CE C 13 17.00 0.1 . 1 . . . . . . . . 4954 1 10 . 1 1 2 2 PHE H H 1 8.94 0.02 . 1 . . . . . . . . 4954 1 11 . 1 1 2 2 PHE HA H 1 4.78 0.02 . 1 . . . . . . . . 4954 1 12 . 1 1 2 2 PHE HB2 H 1 3.51 0.02 . 1 . . . . . . . . 4954 1 13 . 1 1 2 2 PHE HB3 H 1 2.33 0.02 . 1 . . . . . . . . 4954 1 14 . 1 1 2 2 PHE HD1 H 1 6.72 0.02 . 1 . . . . . . . . 4954 1 15 . 1 1 2 2 PHE HD2 H 1 6.72 0.02 . 1 . . . . . . . . 4954 1 16 . 1 1 2 2 PHE HE1 H 1 7.07 0.02 . 1 . . . . . . . . 4954 1 17 . 1 1 2 2 PHE HE2 H 1 7.07 0.02 . 1 . . . . . . . . 4954 1 18 . 1 1 2 2 PHE HZ H 1 6.96 0.02 . 1 . . . . . . . . 4954 1 19 . 1 1 2 2 PHE C C 13 175.18 0.1 . 1 . . . . . . . . 4954 1 20 . 1 1 2 2 PHE CA C 13 57.17 0.1 . 1 . . . . . . . . 4954 1 21 . 1 1 2 2 PHE CB C 13 41.47 0.1 . 1 . . . . . . . . 4954 1 22 . 1 1 2 2 PHE CD1 C 13 127.8 0.1 . 1 . . . . . . . . 4954 1 23 . 1 1 2 2 PHE CD2 C 13 127.8 0.1 . 1 . . . . . . . . 4954 1 24 . 1 1 2 2 PHE N N 15 116.85 0.1 . 1 . . . . . . . . 4954 1 25 . 1 1 3 3 THR H H 1 11.06 0.02 . 1 . . . . . . . . 4954 1 26 . 1 1 3 3 THR HA H 1 4.68 0.02 . 1 . . . . . . . . 4954 1 27 . 1 1 3 3 THR HB H 1 4.35 0.02 . 1 . . . . . . . . 4954 1 28 . 1 1 3 3 THR HG21 H 1 1.41 0.02 . 1 . . . . . . . . 4954 1 29 . 1 1 3 3 THR HG22 H 1 1.41 0.02 . 1 . . . . . . . . 4954 1 30 . 1 1 3 3 THR HG23 H 1 1.41 0.02 . 1 . . . . . . . . 4954 1 31 . 1 1 3 3 THR C C 13 177.48 0.1 . 1 . . . . . . . . 4954 1 32 . 1 1 3 3 THR CA C 13 62.97 0.1 . 1 . . . . . . . . 4954 1 33 . 1 1 3 3 THR CB C 13 71.36 0.1 . 1 . . . . . . . . 4954 1 34 . 1 1 3 3 THR CG2 C 13 22.31 0.1 . 1 . . . . . . . . 4954 1 35 . 1 1 3 3 THR N N 15 115.83 0.1 . 1 . . . . . . . . 4954 1 36 . 1 1 4 4 GLY H H 1 9.61 0.02 . 1 . . . . . . . . 4954 1 37 . 1 1 4 4 GLY HA2 H 1 3.88 0.02 . 2 . . . . . . . . 4954 1 38 . 1 1 4 4 GLY HA3 H 1 3.63 0.02 . 2 . . . . . . . . 4954 1 39 . 1 1 4 4 GLY C C 13 173.20 0.1 . 1 . . . . . . . . 4954 1 40 . 1 1 4 4 GLY CA C 13 44.97 0.1 . 1 . . . . . . . . 4954 1 41 . 1 1 4 4 GLY N N 15 111.53 0.1 . 1 . . . . . . . . 4954 1 42 . 1 1 5 5 ILE H H 1 8.14 0.02 . 1 . . . . . . . . 4954 1 43 . 1 1 5 5 ILE HA H 1 4.45 0.02 . 1 . . . . . . . . 4954 1 44 . 1 1 5 5 ILE HB H 1 2.10 0.02 . 1 . . . . . . . . 4954 1 45 . 1 1 5 5 ILE HG12 H 1 1.63 0.02 . 2 . . . . . . . . 4954 1 46 . 1 1 5 5 ILE HG13 H 1 1.28 0.02 . 2 . . . . . . . . 4954 1 47 . 1 1 5 5 ILE HG21 H 1 0.91 0.02 . 1 . . . . . . . . 4954 1 48 . 1 1 5 5 ILE HG22 H 1 0.91 0.02 . 1 . . . . . . . . 4954 1 49 . 1 1 5 5 ILE HG23 H 1 0.91 0.02 . 1 . . . . . . . . 4954 1 50 . 1 1 5 5 ILE HD11 H 1 1.18 0.02 . 1 . . . . . . . . 4954 1 51 . 1 1 5 5 ILE HD12 H 1 1.18 0.02 . 1 . . . . . . . . 4954 1 52 . 1 1 5 5 ILE HD13 H 1 1.18 0.02 . 1 . . . . . . . . 4954 1 53 . 1 1 5 5 ILE C C 13 175.64 0.1 . 1 . . . . . . . . 4954 1 54 . 1 1 5 5 ILE CA C 13 59.14 0.1 . 1 . . . . . . . . 4954 1 55 . 1 1 5 5 ILE CB C 13 34.96 0.1 . 1 . . . . . . . . 4954 1 56 . 1 1 5 5 ILE CG1 C 13 27.26 0.1 . 1 . . . . . . . . 4954 1 57 . 1 1 5 5 ILE CG2 C 13 17.41 0.1 . 1 . . . . . . . . 4954 1 58 . 1 1 5 5 ILE CD1 C 13 12.65 0.1 . 1 . . . . . . . . 4954 1 59 . 1 1 5 5 ILE N N 15 122.59 0.1 . 1 . . . . . . . . 4954 1 60 . 1 1 6 6 VAL H H 1 8.56 0.02 . 1 . . . . . . . . 4954 1 61 . 1 1 6 6 VAL HA H 1 3.26 0.02 . 1 . . . . . . . . 4954 1 62 . 1 1 6 6 VAL HB H 1 1.75 0.02 . 1 . . . . . . . . 4954 1 63 . 1 1 6 6 VAL HG11 H 1 1.12 0.02 . 1 . . . . . . . . 4954 1 64 . 1 1 6 6 VAL HG12 H 1 1.12 0.02 . 1 . . . . . . . . 4954 1 65 . 1 1 6 6 VAL HG13 H 1 1.12 0.02 . 1 . . . . . . . . 4954 1 66 . 1 1 6 6 VAL HG21 H 1 0.79 0.02 . 1 . . . . . . . . 4954 1 67 . 1 1 6 6 VAL HG22 H 1 0.79 0.02 . 1 . . . . . . . . 4954 1 68 . 1 1 6 6 VAL HG23 H 1 0.79 0.02 . 1 . . . . . . . . 4954 1 69 . 1 1 6 6 VAL C C 13 177.41 0.1 . 1 . . . . . . . . 4954 1 70 . 1 1 6 6 VAL CA C 13 64.98 0.1 . 1 . . . . . . . . 4954 1 71 . 1 1 6 6 VAL CB C 13 32.46 0.1 . 1 . . . . . . . . 4954 1 72 . 1 1 6 6 VAL CG1 C 13 22.67 0.1 . 1 . . . . . . . . 4954 1 73 . 1 1 6 6 VAL CG2 C 13 22.67 0.1 . 1 . . . . . . . . 4954 1 74 . 1 1 6 6 VAL N N 15 126.05 0.1 . 1 . . . . . . . . 4954 1 75 . 1 1 7 7 GLN H H 1 7.96 0.02 . 1 . . . . . . . . 4954 1 76 . 1 1 7 7 GLN HA H 1 4.40 0.02 . 1 . . . . . . . . 4954 1 77 . 1 1 7 7 GLN HB2 H 1 2.24 0.02 . 2 . . . . . . . . 4954 1 78 . 1 1 7 7 GLN HB3 H 1 2.20 0.02 . 2 . . . . . . . . 4954 1 79 . 1 1 7 7 GLN HG2 H 1 2.76 0.02 . 1 . . . . . . . . 4954 1 80 . 1 1 7 7 GLN HG3 H 1 2.76 0.02 . 1 . . . . . . . . 4954 1 81 . 1 1 7 7 GLN HE21 H 1 8.03 0.02 . 1 . . . . . . . . 4954 1 82 . 1 1 7 7 GLN HE22 H 1 7.03 0.02 . 1 . . . . . . . . 4954 1 83 . 1 1 7 7 GLN C C 13 175.89 0.1 . 1 . . . . . . . . 4954 1 84 . 1 1 7 7 GLN CA C 13 56.30 0.1 . 1 . . . . . . . . 4954 1 85 . 1 1 7 7 GLN CB C 13 30.77 0.1 . 1 . . . . . . . . 4954 1 86 . 1 1 7 7 GLN CG C 13 35.11 0.1 . 1 . . . . . . . . 4954 1 87 . 1 1 7 7 GLN N N 15 124.84 0.1 . 1 . . . . . . . . 4954 1 88 . 1 1 7 7 GLN NE2 N 15 112.76 0.1 . 1 . . . . . . . . 4954 1 89 . 1 1 8 8 GLY H H 1 7.81 0.02 . 1 . . . . . . . . 4954 1 90 . 1 1 8 8 GLY HA2 H 1 4.22 0.02 . 1 . . . . . . . . 4954 1 91 . 1 1 8 8 GLY HA3 H 1 4.22 0.02 . 1 . . . . . . . . 4954 1 92 . 1 1 8 8 GLY C C 13 170.45 0.1 . 1 . . . . . . . . 4954 1 93 . 1 1 8 8 GLY CA C 13 44.67 0.1 . 1 . . . . . . . . 4954 1 94 . 1 1 8 8 GLY N N 15 106.61 0.1 . 1 . . . . . . . . 4954 1 95 . 1 1 9 9 THR H H 1 8.24 0.02 . 1 . . . . . . . . 4954 1 96 . 1 1 9 9 THR HA H 1 5.51 0.02 . 1 . . . . . . . . 4954 1 97 . 1 1 9 9 THR HB H 1 4.23 0.02 . 1 . . . . . . . . 4954 1 98 . 1 1 9 9 THR HG21 H 1 1.28 0.02 . 1 . . . . . . . . 4954 1 99 . 1 1 9 9 THR HG22 H 1 1.28 0.02 . 1 . . . . . . . . 4954 1 100 . 1 1 9 9 THR HG23 H 1 1.28 0.02 . 1 . . . . . . . . 4954 1 101 . 1 1 9 9 THR C C 13 173.35 0.1 . 1 . . . . . . . . 4954 1 102 . 1 1 9 9 THR CA C 13 58.61 0.1 . 1 . . . . . . . . 4954 1 103 . 1 1 9 9 THR CB C 13 71.95 0.1 . 1 . . . . . . . . 4954 1 104 . 1 1 9 9 THR CG2 C 13 22.18 0.1 . 1 . . . . . . . . 4954 1 105 . 1 1 9 9 THR N N 15 108.46 0.1 . 1 . . . . . . . . 4954 1 106 . 1 1 10 10 ALA H H 1 9.18 0.02 . 1 . . . . . . . . 4954 1 107 . 1 1 10 10 ALA HA H 1 5.09 0.02 . 1 . . . . . . . . 4954 1 108 . 1 1 10 10 ALA HB1 H 1 1.06 0.02 . 1 . . . . . . . . 4954 1 109 . 1 1 10 10 ALA HB2 H 1 1.06 0.02 . 1 . . . . . . . . 4954 1 110 . 1 1 10 10 ALA HB3 H 1 1.06 0.02 . 1 . . . . . . . . 4954 1 111 . 1 1 10 10 ALA C C 13 175.15 0.1 . 1 . . . . . . . . 4954 1 112 . 1 1 10 10 ALA CA C 13 49.43 0.1 . 1 . . . . . . . . 4954 1 113 . 1 1 10 10 ALA CB C 13 24.64 0.1 . 1 . . . . . . . . 4954 1 114 . 1 1 10 10 ALA N N 15 121.56 0.1 . 1 . . . . . . . . 4954 1 115 . 1 1 11 11 LYS H H 1 7.73 0.02 . 1 . . . . . . . . 4954 1 116 . 1 1 11 11 LYS HA H 1 3.75 0.02 . 1 . . . . . . . . 4954 1 117 . 1 1 11 11 LYS HB2 H 1 0.25 0.02 . 1 . . . . . . . . 4954 1 118 . 1 1 11 11 LYS HB3 H 1 0.94 0.02 . 1 . . . . . . . . 4954 1 119 . 1 1 11 11 LYS HG2 H 1 0.57 0.02 . 2 . . . . . . . . 4954 1 120 . 1 1 11 11 LYS HG3 H 1 0.13 0.02 . 2 . . . . . . . . 4954 1 121 . 1 1 11 11 LYS HD2 H 1 1.27 0.02 . 1 . . . . . . . . 4954 1 122 . 1 1 11 11 LYS HD3 H 1 1.27 0.02 . 1 . . . . . . . . 4954 1 123 . 1 1 11 11 LYS HE2 H 1 2.58 0.02 . 1 . . . . . . . . 4954 1 124 . 1 1 11 11 LYS HE3 H 1 2.58 0.02 . 1 . . . . . . . . 4954 1 125 . 1 1 11 11 LYS C C 13 175.97 0.1 . 1 . . . . . . . . 4954 1 126 . 1 1 11 11 LYS CA C 13 55.15 0.1 . 1 . . . . . . . . 4954 1 127 . 1 1 11 11 LYS CB C 13 33.37 0.1 . 1 . . . . . . . . 4954 1 128 . 1 1 11 11 LYS CG C 13 23.80 0.1 . 1 . . . . . . . . 4954 1 129 . 1 1 11 11 LYS CD C 13 28.84 0.1 . 1 . . . . . . . . 4954 1 130 . 1 1 11 11 LYS CE C 13 41.43 0.1 . 1 . . . . . . . . 4954 1 131 . 1 1 11 11 LYS N N 15 124.83 0.1 . 1 . . . . . . . . 4954 1 132 . 1 1 12 12 LEU H H 1 8.68 0.02 . 1 . . . . . . . . 4954 1 133 . 1 1 12 12 LEU HA H 1 4.35 0.02 . 1 . . . . . . . . 4954 1 134 . 1 1 12 12 LEU HB2 H 1 1.00 0.02 . 1 . . . . . . . . 4954 1 135 . 1 1 12 12 LEU HB3 H 1 1.83 0.02 . 1 . . . . . . . . 4954 1 136 . 1 1 12 12 LEU HG H 1 1.05 0.02 . 1 . . . . . . . . 4954 1 137 . 1 1 12 12 LEU HD11 H 1 0.27 0.02 . 2 . . . . . . . . 4954 1 138 . 1 1 12 12 LEU HD12 H 1 0.27 0.02 . 2 . . . . . . . . 4954 1 139 . 1 1 12 12 LEU HD13 H 1 0.27 0.02 . 2 . . . . . . . . 4954 1 140 . 1 1 12 12 LEU HD21 H 1 0.55 0.02 . 2 . . . . . . . . 4954 1 141 . 1 1 12 12 LEU HD22 H 1 0.55 0.02 . 2 . . . . . . . . 4954 1 142 . 1 1 12 12 LEU HD23 H 1 0.55 0.02 . 2 . . . . . . . . 4954 1 143 . 1 1 12 12 LEU C C 13 175.72 0.1 . 1 . . . . . . . . 4954 1 144 . 1 1 12 12 LEU CA C 13 54.69 0.1 . 1 . . . . . . . . 4954 1 145 . 1 1 12 12 LEU CB C 13 41.73 0.1 . 1 . . . . . . . . 4954 1 146 . 1 1 12 12 LEU CG C 13 27.89 0.1 . 1 . . . . . . . . 4954 1 147 . 1 1 12 12 LEU CD1 C 13 26.62 0.1 . 1 . . . . . . . . 4954 1 148 . 1 1 12 12 LEU CD2 C 13 24.36 0.1 . 1 . . . . . . . . 4954 1 149 . 1 1 12 12 LEU N N 15 127.29 0.1 . 1 . . . . . . . . 4954 1 150 . 1 1 13 13 VAL H H 1 8.92 0.02 . 1 . . . . . . . . 4954 1 151 . 1 1 13 13 VAL HA H 1 4.14 0.02 . 1 . . . . . . . . 4954 1 152 . 1 1 13 13 VAL HB H 1 1.85 0.02 . 1 . . . . . . . . 4954 1 153 . 1 1 13 13 VAL HG11 H 1 0.26 0.02 . 1 . . . . . . . . 4954 1 154 . 1 1 13 13 VAL HG12 H 1 0.26 0.02 . 1 . . . . . . . . 4954 1 155 . 1 1 13 13 VAL HG13 H 1 0.26 0.02 . 1 . . . . . . . . 4954 1 156 . 1 1 13 13 VAL HG21 H 1 0.64 0.02 . 1 . . . . . . . . 4954 1 157 . 1 1 13 13 VAL HG22 H 1 0.64 0.02 . 1 . . . . . . . . 4954 1 158 . 1 1 13 13 VAL HG23 H 1 0.64 0.02 . 1 . . . . . . . . 4954 1 159 . 1 1 13 13 VAL C C 13 175.97 0.1 . 1 . . . . . . . . 4954 1 160 . 1 1 13 13 VAL CA C 13 62.58 0.1 . 1 . . . . . . . . 4954 1 161 . 1 1 13 13 VAL CB C 13 32.91 0.1 . 1 . . . . . . . . 4954 1 162 . 1 1 13 13 VAL CG1 C 13 18.95 0.1 . 1 . . . . . . . . 4954 1 163 . 1 1 13 13 VAL CG2 C 13 21.26 0.1 . 1 . . . . . . . . 4954 1 164 . 1 1 13 13 VAL N N 15 124.22 0.1 . 1 . . . . . . . . 4954 1 165 . 1 1 14 14 SER H H 1 7.50 0.02 . 1 . . . . . . . . 4954 1 166 . 1 1 14 14 SER HA H 1 4.40 0.02 . 1 . . . . . . . . 4954 1 167 . 1 1 14 14 SER HB2 H 1 3.72 0.02 . 2 . . . . . . . . 4954 1 168 . 1 1 14 14 SER HB3 H 1 3.60 0.02 . 2 . . . . . . . . 4954 1 169 . 1 1 14 14 SER C C 13 174.05 0.1 . 1 . . . . . . . . 4954 1 170 . 1 1 14 14 SER CA C 13 58.39 0.1 . 1 . . . . . . . . 4954 1 171 . 1 1 14 14 SER CB C 13 64.25 0.1 . 1 . . . . . . . . 4954 1 172 . 1 1 14 14 SER N N 15 112.55 0.1 . 1 . . . . . . . . 4954 1 173 . 1 1 15 15 ILE H H 1 8.20 0.02 . 1 . . . . . . . . 4954 1 174 . 1 1 15 15 ILE HA H 1 4.90 0.02 . 1 . . . . . . . . 4954 1 175 . 1 1 15 15 ILE HB H 1 1.46 0.02 . 1 . . . . . . . . 4954 1 176 . 1 1 15 15 ILE HG12 H 1 1.10 0.02 . 2 . . . . . . . . 4954 1 177 . 1 1 15 15 ILE HG13 H 1 0.63 0.02 . 2 . . . . . . . . 4954 1 178 . 1 1 15 15 ILE HG21 H 1 0.84 0.02 . 1 . . . . . . . . 4954 1 179 . 1 1 15 15 ILE HG22 H 1 0.84 0.02 . 1 . . . . . . . . 4954 1 180 . 1 1 15 15 ILE HG23 H 1 0.84 0.02 . 1 . . . . . . . . 4954 1 181 . 1 1 15 15 ILE HD11 H 1 0.61 0.02 . 1 . . . . . . . . 4954 1 182 . 1 1 15 15 ILE HD12 H 1 0.61 0.02 . 1 . . . . . . . . 4954 1 183 . 1 1 15 15 ILE HD13 H 1 0.61 0.02 . 1 . . . . . . . . 4954 1 184 . 1 1 15 15 ILE C C 13 175.05 0.1 . 1 . . . . . . . . 4954 1 185 . 1 1 15 15 ILE CA C 13 60.63 0.1 . 1 . . . . . . . . 4954 1 186 . 1 1 15 15 ILE CB C 13 42.36 0.1 . 1 . . . . . . . . 4954 1 187 . 1 1 15 15 ILE CG1 C 13 27.31 0.1 . 1 . . . . . . . . 4954 1 188 . 1 1 15 15 ILE CG2 C 13 17.28 0.1 . 1 . . . . . . . . 4954 1 189 . 1 1 15 15 ILE CD1 C 13 14.45 0.1 . 1 . . . . . . . . 4954 1 190 . 1 1 15 15 ILE N N 15 122.38 0.1 . 1 . . . . . . . . 4954 1 191 . 1 1 16 16 ASP H H 1 8.95 0.02 . 1 . . . . . . . . 4954 1 192 . 1 1 16 16 ASP HA H 1 5.08 0.02 . 1 . . . . . . . . 4954 1 193 . 1 1 16 16 ASP HB2 H 1 2.65 0.02 . 2 . . . . . . . . 4954 1 194 . 1 1 16 16 ASP HB3 H 1 2.56 0.02 . 2 . . . . . . . . 4954 1 195 . 1 1 16 16 ASP C C 13 175.00 0.1 . 1 . . . . . . . . 4954 1 196 . 1 1 16 16 ASP CA C 13 52.78 0.1 . 1 . . . . . . . . 4954 1 197 . 1 1 16 16 ASP CB C 13 43.74 0.1 . 1 . . . . . . . . 4954 1 198 . 1 1 16 16 ASP N N 15 126.88 0.1 . 1 . . . . . . . . 4954 1 199 . 1 1 17 17 GLU H H 1 8.86 0.02 . 1 . . . . . . . . 4954 1 200 . 1 1 17 17 GLU HA H 1 4.49 0.02 . 1 . . . . . . . . 4954 1 201 . 1 1 17 17 GLU HB2 H 1 2.02 0.02 . 2 . . . . . . . . 4954 1 202 . 1 1 17 17 GLU HB3 H 1 1.88 0.02 . 2 . . . . . . . . 4954 1 203 . 1 1 17 17 GLU HG2 H 1 2.19 0.02 . 1 . . . . . . . . 4954 1 204 . 1 1 17 17 GLU HG3 H 1 2.19 0.02 . 1 . . . . . . . . 4954 1 205 . 1 1 17 17 GLU C C 13 174.82 0.1 . 1 . . . . . . . . 4954 1 206 . 1 1 17 17 GLU CA C 13 56.77 0.1 . 1 . . . . . . . . 4954 1 207 . 1 1 17 17 GLU CB C 13 30.25 0.1 . 1 . . . . . . . . 4954 1 208 . 1 1 17 17 GLU CG C 13 35.92 0.1 . 1 . . . . . . . . 4954 1 209 . 1 1 17 17 GLU N N 15 125.65 0.1 . 1 . . . . . . . . 4954 1 210 . 1 1 18 18 LYS H H 1 8.29 0.02 . 1 . . . . . . . . 4954 1 211 . 1 1 18 18 LYS HA H 1 4.64 0.02 . 1 . . . . . . . . 4954 1 212 . 1 1 18 18 LYS HB2 H 1 1.00 0.02 . 1 . . . . . . . . 4954 1 213 . 1 1 18 18 LYS HB3 H 1 1.66 0.02 . 1 . . . . . . . . 4954 1 214 . 1 1 18 18 LYS HG2 H 1 1.25 0.02 . 1 . . . . . . . . 4954 1 215 . 1 1 18 18 LYS HG3 H 1 1.25 0.02 . 1 . . . . . . . . 4954 1 216 . 1 1 18 18 LYS HD2 H 1 1.47 0.02 . 1 . . . . . . . . 4954 1 217 . 1 1 18 18 LYS HD3 H 1 1.47 0.02 . 1 . . . . . . . . 4954 1 218 . 1 1 18 18 LYS HE2 H 1 2.85 0.02 . 1 . . . . . . . . 4954 1 219 . 1 1 18 18 LYS HE3 H 1 2.85 0.02 . 1 . . . . . . . . 4954 1 220 . 1 1 18 18 LYS CA C 13 53.87 0.1 . 1 . . . . . . . . 4954 1 221 . 1 1 18 18 LYS CB C 13 31.26 0.1 . 1 . . . . . . . . 4954 1 222 . 1 1 18 18 LYS CG C 13 25.43 0.1 . 1 . . . . . . . . 4954 1 223 . 1 1 18 18 LYS CD C 13 28.56 0.1 . 1 . . . . . . . . 4954 1 224 . 1 1 18 18 LYS CE C 13 42.24 0.1 . 1 . . . . . . . . 4954 1 225 . 1 1 18 18 LYS N N 15 127.49 0.1 . 1 . . . . . . . . 4954 1 226 . 1 1 19 19 PRO HA H 1 4.13 0.02 . 1 . . . . . . . . 4954 1 227 . 1 1 19 19 PRO HB2 H 1 1.79 0.02 . 1 . . . . . . . . 4954 1 228 . 1 1 19 19 PRO HB3 H 1 2.27 0.02 . 1 . . . . . . . . 4954 1 229 . 1 1 19 19 PRO HG2 H 1 2.12 0.02 . 2 . . . . . . . . 4954 1 230 . 1 1 19 19 PRO HG3 H 1 1.93 0.02 . 2 . . . . . . . . 4954 1 231 . 1 1 19 19 PRO HD2 H 1 3.67 0.02 . 2 . . . . . . . . 4954 1 232 . 1 1 19 19 PRO HD3 H 1 3.60 0.02 . 2 . . . . . . . . 4954 1 233 . 1 1 19 19 PRO CA C 13 65.76 0.1 . 1 . . . . . . . . 4954 1 234 . 1 1 19 19 PRO CB C 13 31.13 0.1 . 1 . . . . . . . . 4954 1 235 . 1 1 19 19 PRO CG C 13 27.82 0.1 . 1 . . . . . . . . 4954 1 236 . 1 1 19 19 PRO CD C 13 49.94 0.1 . 1 . . . . . . . . 4954 1 237 . 1 1 20 20 ASN H H 1 8.28 0.02 . 1 . . . . . . . . 4954 1 238 . 1 1 20 20 ASN HA H 1 4.78 0.02 . 1 . . . . . . . . 4954 1 239 . 1 1 20 20 ASN HB2 H 1 2.94 0.02 . 2 . . . . . . . . 4954 1 240 . 1 1 20 20 ASN HB3 H 1 2.85 0.02 . 2 . . . . . . . . 4954 1 241 . 1 1 20 20 ASN HD21 H 1 7.56 0.02 . 1 . . . . . . . . 4954 1 242 . 1 1 20 20 ASN HD22 H 1 6.99 0.02 . 1 . . . . . . . . 4954 1 243 . 1 1 20 20 ASN C C 13 174.03 0.1 . 1 . . . . . . . . 4954 1 244 . 1 1 20 20 ASN CA C 13 52.86 0.1 . 1 . . . . . . . . 4954 1 245 . 1 1 20 20 ASN CB C 13 39.14 0.1 . 1 . . . . . . . . 4954 1 246 . 1 1 20 20 ASN N N 15 110.60 0.1 . 1 . . . . . . . . 4954 1 247 . 1 1 20 20 ASN ND2 N 15 113.27 0.1 . 1 . . . . . . . . 4954 1 248 . 1 1 21 21 PHE H H 1 7.29 0.02 . 1 . . . . . . . . 4954 1 249 . 1 1 21 21 PHE HA H 1 4.95 0.02 . 1 . . . . . . . . 4954 1 250 . 1 1 21 21 PHE HB2 H 1 2.87 0.02 . 1 . . . . . . . . 4954 1 251 . 1 1 21 21 PHE HB3 H 1 3.30 0.02 . 1 . . . . . . . . 4954 1 252 . 1 1 21 21 PHE HD1 H 1 6.90 0.02 . 1 . . . . . . . . 4954 1 253 . 1 1 21 21 PHE HD2 H 1 6.90 0.02 . 1 . . . . . . . . 4954 1 254 . 1 1 21 21 PHE HE1 H 1 7.26 0.02 . 1 . . . . . . . . 4954 1 255 . 1 1 21 21 PHE HE2 H 1 7.26 0.02 . 1 . . . . . . . . 4954 1 256 . 1 1 21 21 PHE C C 13 172.12 0.1 . 1 . . . . . . . . 4954 1 257 . 1 1 21 21 PHE CA C 13 56.68 0.1 . 1 . . . . . . . . 4954 1 258 . 1 1 21 21 PHE CB C 13 40.37 0.1 . 1 . . . . . . . . 4954 1 259 . 1 1 21 21 PHE CD1 C 13 127.27 0.1 . 1 . . . . . . . . 4954 1 260 . 1 1 21 21 PHE CD2 C 13 127.27 0.1 . 1 . . . . . . . . 4954 1 261 . 1 1 21 21 PHE CE1 C 13 129.51 0.1 . 1 . . . . . . . . 4954 1 262 . 1 1 21 21 PHE CE2 C 13 129.51 0.1 . 1 . . . . . . . . 4954 1 263 . 1 1 21 21 PHE N N 15 115.21 0.1 . 1 . . . . . . . . 4954 1 264 . 1 1 22 22 ARG H H 1 8.77 0.02 . 1 . . . . . . . . 4954 1 265 . 1 1 22 22 ARG HA H 1 5.18 0.02 . 1 . . . . . . . . 4954 1 266 . 1 1 22 22 ARG HB2 H 1 1.78 0.02 . 1 . . . . . . . . 4954 1 267 . 1 1 22 22 ARG HB3 H 1 1.78 0.02 . 1 . . . . . . . . 4954 1 268 . 1 1 22 22 ARG HG2 H 1 1.68 0.02 . 1 . . . . . . . . 4954 1 269 . 1 1 22 22 ARG HG3 H 1 1.68 0.02 . 1 . . . . . . . . 4954 1 270 . 1 1 22 22 ARG HD2 H 1 3.31 0.02 . 2 . . . . . . . . 4954 1 271 . 1 1 22 22 ARG HD3 H 1 3.17 0.02 . 2 . . . . . . . . 4954 1 272 . 1 1 22 22 ARG HE H 1 8.55 0.02 . 1 . . . . . . . . 4954 1 273 . 1 1 22 22 ARG C C 13 174.65 0.1 . 1 . . . . . . . . 4954 1 274 . 1 1 22 22 ARG CA C 13 54.02 0.1 . 1 . . . . . . . . 4954 1 275 . 1 1 22 22 ARG CB C 13 35.74 0.1 . 1 . . . . . . . . 4954 1 276 . 1 1 22 22 ARG CG C 13 27.00 0.1 . 1 . . . . . . . . 4954 1 277 . 1 1 22 22 ARG CD C 13 44.99 0.1 . 1 . . . . . . . . 4954 1 278 . 1 1 22 22 ARG N N 15 118.29 0.1 . 1 . . . . . . . . 4954 1 279 . 1 1 22 22 ARG NE N 15 111.12 0.1 . 1 . . . . . . . . 4954 1 280 . 1 1 23 23 THR H H 1 9.34 0.02 . 1 . . . . . . . . 4954 1 281 . 1 1 23 23 THR HA H 1 5.62 0.02 . 1 . . . . . . . . 4954 1 282 . 1 1 23 23 THR HB H 1 3.92 0.02 . 1 . . . . . . . . 4954 1 283 . 1 1 23 23 THR HG21 H 1 1.29 0.02 . 1 . . . . . . . . 4954 1 284 . 1 1 23 23 THR HG22 H 1 1.29 0.02 . 1 . . . . . . . . 4954 1 285 . 1 1 23 23 THR HG23 H 1 1.29 0.02 . 1 . . . . . . . . 4954 1 286 . 1 1 23 23 THR C C 13 175.02 0.1 . 1 . . . . . . . . 4954 1 287 . 1 1 23 23 THR CA C 13 62.22 0.1 . 1 . . . . . . . . 4954 1 288 . 1 1 23 23 THR CB C 13 70.99 0.1 . 1 . . . . . . . . 4954 1 289 . 1 1 23 23 THR CG2 C 13 21.95 0.1 . 1 . . . . . . . . 4954 1 290 . 1 1 23 23 THR N N 15 122.79 0.1 . 1 . . . . . . . . 4954 1 291 . 1 1 24 24 HIS H H 1 9.75 0.02 . 1 . . . . . . . . 4954 1 292 . 1 1 24 24 HIS HA H 1 5.40 0.02 . 1 . . . . . . . . 4954 1 293 . 1 1 24 24 HIS HB2 H 1 2.91 0.02 . 1 . . . . . . . . 4954 1 294 . 1 1 24 24 HIS HB3 H 1 2.70 0.02 . 1 . . . . . . . . 4954 1 295 . 1 1 24 24 HIS HD2 H 1 6.70 0.02 . 1 . . . . . . . . 4954 1 296 . 1 1 24 24 HIS C C 13 173.78 0.1 . 1 . . . . . . . . 4954 1 297 . 1 1 24 24 HIS CA C 13 53.54 0.1 . 1 . . . . . . . . 4954 1 298 . 1 1 24 24 HIS CB C 13 32.38 0.1 . 1 . . . . . . . . 4954 1 299 . 1 1 24 24 HIS CD2 C 13 119.4 0.1 . 1 . . . . . . . . 4954 1 300 . 1 1 24 24 HIS N N 15 126.68 0.1 . 1 . . . . . . . . 4954 1 301 . 1 1 25 25 VAL H H 1 8.43 0.02 . 1 . . . . . . . . 4954 1 302 . 1 1 25 25 VAL HA H 1 4.87 0.02 . 1 . . . . . . . . 4954 1 303 . 1 1 25 25 VAL HB H 1 1.90 0.02 . 1 . . . . . . . . 4954 1 304 . 1 1 25 25 VAL HG11 H 1 0.61 0.02 . 1 . . . . . . . . 4954 1 305 . 1 1 25 25 VAL HG12 H 1 0.61 0.02 . 1 . . . . . . . . 4954 1 306 . 1 1 25 25 VAL HG13 H 1 0.61 0.02 . 1 . . . . . . . . 4954 1 307 . 1 1 25 25 VAL HG21 H 1 0.84 0.02 . 1 . . . . . . . . 4954 1 308 . 1 1 25 25 VAL HG22 H 1 0.84 0.02 . 1 . . . . . . . . 4954 1 309 . 1 1 25 25 VAL HG23 H 1 0.84 0.02 . 1 . . . . . . . . 4954 1 310 . 1 1 25 25 VAL C C 13 176.30 0.1 . 1 . . . . . . . . 4954 1 311 . 1 1 25 25 VAL CA C 13 61.11 0.1 . 1 . . . . . . . . 4954 1 312 . 1 1 25 25 VAL CB C 13 32.18 0.1 . 1 . . . . . . . . 4954 1 313 . 1 1 25 25 VAL CG1 C 13 21.41 0.1 . 1 . . . . . . . . 4954 1 314 . 1 1 25 25 VAL CG2 C 13 20.09 0.1 . 1 . . . . . . . . 4954 1 315 . 1 1 25 25 VAL N N 15 122.68 0.1 . 1 . . . . . . . . 4954 1 316 . 1 1 26 26 VAL H H 1 9.09 0.02 . 1 . . . . . . . . 4954 1 317 . 1 1 26 26 VAL HA H 1 5.42 0.02 . 1 . . . . . . . . 4954 1 318 . 1 1 26 26 VAL HB H 1 1.70 0.02 . 1 . . . . . . . . 4954 1 319 . 1 1 26 26 VAL HG11 H 1 0.66 0.02 . 1 . . . . . . . . 4954 1 320 . 1 1 26 26 VAL HG12 H 1 0.66 0.02 . 1 . . . . . . . . 4954 1 321 . 1 1 26 26 VAL HG13 H 1 0.66 0.02 . 1 . . . . . . . . 4954 1 322 . 1 1 26 26 VAL HG21 H 1 0.83 0.02 . 1 . . . . . . . . 4954 1 323 . 1 1 26 26 VAL HG22 H 1 0.83 0.02 . 1 . . . . . . . . 4954 1 324 . 1 1 26 26 VAL HG23 H 1 0.83 0.02 . 1 . . . . . . . . 4954 1 325 . 1 1 26 26 VAL C C 13 173.68 0.1 . 1 . . . . . . . . 4954 1 326 . 1 1 26 26 VAL CA C 13 57.06 0.1 . 1 . . . . . . . . 4954 1 327 . 1 1 26 26 VAL CB C 13 34.40 0.1 . 1 . . . . . . . . 4954 1 328 . 1 1 26 26 VAL CG1 C 13 21.42 0.1 . 1 . . . . . . . . 4954 1 329 . 1 1 26 26 VAL CG2 C 13 19.71 0.1 . 1 . . . . . . . . 4954 1 330 . 1 1 26 26 VAL N N 15 118.49 0.1 . 1 . . . . . . . . 4954 1 331 . 1 1 27 27 GLU H H 1 8.72 0.02 . 1 . . . . . . . . 4954 1 332 . 1 1 27 27 GLU HA H 1 5.08 0.02 . 1 . . . . . . . . 4954 1 333 . 1 1 27 27 GLU HB2 H 1 1.67 0.02 . 1 . . . . . . . . 4954 1 334 . 1 1 27 27 GLU HB3 H 1 2.02 0.02 . 1 . . . . . . . . 4954 1 335 . 1 1 27 27 GLU HG2 H 1 2.03 0.02 . 2 . . . . . . . . 4954 1 336 . 1 1 27 27 GLU HG3 H 1 1.92 0.02 . 2 . . . . . . . . 4954 1 337 . 1 1 27 27 GLU C C 13 176.32 0.1 . 1 . . . . . . . . 4954 1 338 . 1 1 27 27 GLU CA C 13 54.08 0.1 . 1 . . . . . . . . 4954 1 339 . 1 1 27 27 GLU CB C 13 31.02 0.1 . 1 . . . . . . . . 4954 1 340 . 1 1 27 27 GLU CG C 13 36.98 0.1 . 1 . . . . . . . . 4954 1 341 . 1 1 27 27 GLU N N 15 124.02 0.1 . 1 . . . . . . . . 4954 1 342 . 1 1 28 28 LEU H H 1 8.58 0.02 . 1 . . . . . . . . 4954 1 343 . 1 1 28 28 LEU HA H 1 4.61 0.02 . 1 . . . . . . . . 4954 1 344 . 1 1 28 28 LEU HB2 H 1 1.53 0.02 . 1 . . . . . . . . 4954 1 345 . 1 1 28 28 LEU HB3 H 1 1.44 0.02 . 1 . . . . . . . . 4954 1 346 . 1 1 28 28 LEU HG H 1 1.70 0.02 . 1 . . . . . . . . 4954 1 347 . 1 1 28 28 LEU HD11 H 1 0.73 0.02 . 2 . . . . . . . . 4954 1 348 . 1 1 28 28 LEU HD12 H 1 0.73 0.02 . 2 . . . . . . . . 4954 1 349 . 1 1 28 28 LEU HD13 H 1 0.73 0.02 . 2 . . . . . . . . 4954 1 350 . 1 1 28 28 LEU HD21 H 1 0.81 0.02 . 2 . . . . . . . . 4954 1 351 . 1 1 28 28 LEU HD22 H 1 0.81 0.02 . 2 . . . . . . . . 4954 1 352 . 1 1 28 28 LEU HD23 H 1 0.81 0.02 . 2 . . . . . . . . 4954 1 353 . 1 1 28 28 LEU CA C 13 52.25 0.1 . 1 . . . . . . . . 4954 1 354 . 1 1 28 28 LEU CB C 13 42.33 0.1 . 1 . . . . . . . . 4954 1 355 . 1 1 28 28 LEU CG C 13 27.13 0.1 . 1 . . . . . . . . 4954 1 356 . 1 1 28 28 LEU CD1 C 13 24.27 0.1 . 1 . . . . . . . . 4954 1 357 . 1 1 28 28 LEU CD2 C 13 26.32 0.1 . 1 . . . . . . . . 4954 1 358 . 1 1 28 28 LEU N N 15 127.50 0.1 . 1 . . . . . . . . 4954 1 359 . 1 1 29 29 PRO HA H 1 4.58 0.02 . 1 . . . . . . . . 4954 1 360 . 1 1 29 29 PRO HB2 H 1 2.59 0.02 . 1 . . . . . . . . 4954 1 361 . 1 1 29 29 PRO HB3 H 1 1.69 0.02 . 1 . . . . . . . . 4954 1 362 . 1 1 29 29 PRO HG2 H 1 2.30 0.02 . 2 . . . . . . . . 4954 1 363 . 1 1 29 29 PRO HG3 H 1 1.58 0.02 . 2 . . . . . . . . 4954 1 364 . 1 1 29 29 PRO HD2 H 1 3.88 0.02 . 2 . . . . . . . . 4954 1 365 . 1 1 29 29 PRO HD3 H 1 3.57 0.02 . 2 . . . . . . . . 4954 1 366 . 1 1 29 29 PRO CA C 13 62.02 0.1 . 1 . . . . . . . . 4954 1 367 . 1 1 29 29 PRO CB C 13 32.71 0.1 . 1 . . . . . . . . 4954 1 368 . 1 1 29 29 PRO CG C 13 27.74 0.1 . 1 . . . . . . . . 4954 1 369 . 1 1 29 29 PRO CD C 13 50.23 0.1 . 1 . . . . . . . . 4954 1 370 . 1 1 30 30 ASP H H 1 8.72 0.02 . 1 . . . . . . . . 4954 1 371 . 1 1 30 30 ASP HA H 1 4.20 0.02 . 1 . . . . . . . . 4954 1 372 . 1 1 30 30 ASP HB2 H 1 2.74 0.02 . 1 . . . . . . . . 4954 1 373 . 1 1 30 30 ASP HB3 H 1 2.74 0.02 . 1 . . . . . . . . 4954 1 374 . 1 1 30 30 ASP C C 13 178.97 0.1 . 1 . . . . . . . . 4954 1 375 . 1 1 30 30 ASP CA C 13 57.65 0.1 . 1 . . . . . . . . 4954 1 376 . 1 1 30 30 ASP CB C 13 40.46 0.1 . 1 . . . . . . . . 4954 1 377 . 1 1 30 30 ASP N N 15 121.15 0.1 . 1 . . . . . . . . 4954 1 378 . 1 1 31 31 HIS H H 1 8.19 0.02 . 1 . . . . . . . . 4954 1 379 . 1 1 31 31 HIS HA H 1 4.56 0.02 . 1 . . . . . . . . 4954 1 380 . 1 1 31 31 HIS HB2 H 1 3.38 0.02 . 1 . . . . . . . . 4954 1 381 . 1 1 31 31 HIS HB3 H 1 3.12 0.02 . 1 . . . . . . . . 4954 1 382 . 1 1 31 31 HIS HD2 H 1 7.19 0.02 . 1 . . . . . . . . 4954 1 383 . 1 1 31 31 HIS C C 13 174.70 0.1 . 1 . . . . . . . . 4954 1 384 . 1 1 31 31 HIS CA C 13 57.89 0.1 . 1 . . . . . . . . 4954 1 385 . 1 1 31 31 HIS CB C 13 29.44 0.1 . 1 . . . . . . . . 4954 1 386 . 1 1 31 31 HIS CD2 C 13 119.1 0.1 . 1 . . . . . . . . 4954 1 387 . 1 1 31 31 HIS N N 15 114.40 0.1 . 1 . . . . . . . . 4954 1 388 . 1 1 32 32 MET H H 1 7.35 0.02 . 1 . . . . . . . . 4954 1 389 . 1 1 32 32 MET HA H 1 4.37 0.02 . 1 . . . . . . . . 4954 1 390 . 1 1 32 32 MET HB2 H 1 2.15 0.02 . 2 . . . . . . . . 4954 1 391 . 1 1 32 32 MET HB3 H 1 1.66 0.02 . 2 . . . . . . . . 4954 1 392 . 1 1 32 32 MET HG2 H 1 2.27 0.02 . 2 . . . . . . . . 4954 1 393 . 1 1 32 32 MET HG3 H 1 2.17 0.02 . 2 . . . . . . . . 4954 1 394 . 1 1 32 32 MET HE1 H 1 1.93 0.02 . 1 . . . . . . . . 4954 1 395 . 1 1 32 32 MET HE2 H 1 1.93 0.02 . 1 . . . . . . . . 4954 1 396 . 1 1 32 32 MET HE3 H 1 1.93 0.02 . 1 . . . . . . . . 4954 1 397 . 1 1 32 32 MET C C 13 175.56 0.1 . 1 . . . . . . . . 4954 1 398 . 1 1 32 32 MET CA C 13 56.10 0.1 . 1 . . . . . . . . 4954 1 399 . 1 1 32 32 MET CB C 13 34.05 0.1 . 1 . . . . . . . . 4954 1 400 . 1 1 32 32 MET CG C 13 32.88 0.1 . 1 . . . . . . . . 4954 1 401 . 1 1 32 32 MET CE C 13 16.9 0.1 . 1 . . . . . . . . 4954 1 402 . 1 1 32 32 MET N N 15 117.67 0.1 . 1 . . . . . . . . 4954 1 403 . 1 1 33 33 LEU H H 1 7.24 0.02 . 1 . . . . . . . . 4954 1 404 . 1 1 33 33 LEU HA H 1 4.06 0.02 . 1 . . . . . . . . 4954 1 405 . 1 1 33 33 LEU HB2 H 1 1.77 0.02 . 2 . . . . . . . . 4954 1 406 . 1 1 33 33 LEU HB3 H 1 1.59 0.02 . 2 . . . . . . . . 4954 1 407 . 1 1 33 33 LEU HG H 1 1.70 0.02 . 1 . . . . . . . . 4954 1 408 . 1 1 33 33 LEU HD11 H 1 0.78 0.02 . 2 . . . . . . . . 4954 1 409 . 1 1 33 33 LEU HD12 H 1 0.78 0.02 . 2 . . . . . . . . 4954 1 410 . 1 1 33 33 LEU HD13 H 1 0.78 0.02 . 2 . . . . . . . . 4954 1 411 . 1 1 33 33 LEU HD21 H 1 0.92 0.02 . 2 . . . . . . . . 4954 1 412 . 1 1 33 33 LEU HD22 H 1 0.92 0.02 . 2 . . . . . . . . 4954 1 413 . 1 1 33 33 LEU HD23 H 1 0.92 0.02 . 2 . . . . . . . . 4954 1 414 . 1 1 33 33 LEU C C 13 178.5 0.1 . 1 . . . . . . . . 4954 1 415 . 1 1 33 33 LEU CA C 13 55.85 0.1 . 1 . . . . . . . . 4954 1 416 . 1 1 33 33 LEU CB C 13 42.36 0.1 . 1 . . . . . . . . 4954 1 417 . 1 1 33 33 LEU CG C 13 26.43 0.1 . 1 . . . . . . . . 4954 1 418 . 1 1 33 33 LEU CD1 C 13 23.57 0.1 . 1 . . . . . . . . 4954 1 419 . 1 1 33 33 LEU CD2 C 13 25.56 0.1 . 1 . . . . . . . . 4954 1 420 . 1 1 33 33 LEU N N 15 117.26 0.1 . 1 . . . . . . . . 4954 1 421 . 1 1 34 34 ASP H H 1 7.50 0.02 . 1 . . . . . . . . 4954 1 422 . 1 1 34 34 ASP HA H 1 4.38 0.02 . 1 . . . . . . . . 4954 1 423 . 1 1 34 34 ASP HB2 H 1 2.69 0.02 . 1 . . . . . . . . 4954 1 424 . 1 1 34 34 ASP HB3 H 1 2.69 0.02 . 1 . . . . . . . . 4954 1 425 . 1 1 34 34 ASP C C 13 177.69 0.1 . 1 . . . . . . . . 4954 1 426 . 1 1 34 34 ASP CA C 13 55.92 0.1 . 1 . . . . . . . . 4954 1 427 . 1 1 34 34 ASP CB C 13 40.36 0.1 . 1 . . . . . . . . 4954 1 428 . 1 1 34 34 ASP N N 15 119.31 0.1 . 1 . . . . . . . . 4954 1 429 . 1 1 35 35 GLY H H 1 9.19 0.02 . 1 . . . . . . . . 4954 1 430 . 1 1 35 35 GLY HA2 H 1 4.22 0.02 . 2 . . . . . . . . 4954 1 431 . 1 1 35 35 GLY HA3 H 1 3.79 0.02 . 2 . . . . . . . . 4954 1 432 . 1 1 35 35 GLY C C 13 173.22 0.1 . 1 . . . . . . . . 4954 1 433 . 1 1 35 35 GLY CA C 13 45.80 0.1 . 1 . . . . . . . . 4954 1 434 . 1 1 35 35 GLY N N 15 116.74 0.1 . 1 . . . . . . . . 4954 1 435 . 1 1 36 36 LEU H H 1 7.69 0.02 . 1 . . . . . . . . 4954 1 436 . 1 1 36 36 LEU HA H 1 4.10 0.02 . 1 . . . . . . . . 4954 1 437 . 1 1 36 36 LEU HB2 H 1 1.34 0.02 . 1 . . . . . . . . 4954 1 438 . 1 1 36 36 LEU HB3 H 1 1.87 0.02 . 1 . . . . . . . . 4954 1 439 . 1 1 36 36 LEU HG H 1 1.53 0.02 . 1 . . . . . . . . 4954 1 440 . 1 1 36 36 LEU HD11 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 441 . 1 1 36 36 LEU HD12 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 442 . 1 1 36 36 LEU HD13 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 443 . 1 1 36 36 LEU HD21 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 444 . 1 1 36 36 LEU HD22 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 445 . 1 1 36 36 LEU HD23 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 446 . 1 1 36 36 LEU C C 13 174.71 0.1 . 1 . . . . . . . . 4954 1 447 . 1 1 36 36 LEU CA C 13 55.42 0.1 . 1 . . . . . . . . 4954 1 448 . 1 1 36 36 LEU CB C 13 42.26 0.1 . 1 . . . . . . . . 4954 1 449 . 1 1 36 36 LEU CG C 13 26.71 0.1 . 1 . . . . . . . . 4954 1 450 . 1 1 36 36 LEU CD1 C 13 23.37 0.1 . 1 . . . . . . . . 4954 1 451 . 1 1 36 36 LEU CD2 C 13 26.66 0.1 . 1 . . . . . . . . 4954 1 452 . 1 1 36 36 LEU N N 15 123.29 0.1 . 1 . . . . . . . . 4954 1 453 . 1 1 37 37 GLU H H 1 7.29 0.02 . 1 . . . . . . . . 4954 1 454 . 1 1 37 37 GLU HA H 1 4.71 0.02 . 1 . . . . . . . . 4954 1 455 . 1 1 37 37 GLU HB2 H 1 2.12 0.02 . 2 . . . . . . . . 4954 1 456 . 1 1 37 37 GLU HB3 H 1 1.77 0.02 . 2 . . . . . . . . 4954 1 457 . 1 1 37 37 GLU HG2 H 1 2.17 0.02 . 1 . . . . . . . . 4954 1 458 . 1 1 37 37 GLU HG3 H 1 2.17 0.02 . 1 . . . . . . . . 4954 1 459 . 1 1 37 37 GLU C C 13 175.92 0.1 . 1 . . . . . . . . 4954 1 460 . 1 1 37 37 GLU CA C 13 53.92 0.1 . 1 . . . . . . . . 4954 1 461 . 1 1 37 37 GLU CB C 13 33.87 0.1 . 1 . . . . . . . . 4954 1 462 . 1 1 37 37 GLU CG C 13 35.64 0.1 . 1 . . . . . . . . 4954 1 463 . 1 1 37 37 GLU N N 15 123.61 0.1 . 1 . . . . . . . . 4954 1 464 . 1 1 38 38 THR H H 1 8.66 0.02 . 1 . . . . . . . . 4954 1 465 . 1 1 38 38 THR HA H 1 3.57 0.02 . 1 . . . . . . . . 4954 1 466 . 1 1 38 38 THR HB H 1 4.06 0.02 . 1 . . . . . . . . 4954 1 467 . 1 1 38 38 THR HG21 H 1 1.15 0.02 . 1 . . . . . . . . 4954 1 468 . 1 1 38 38 THR HG22 H 1 1.15 0.02 . 1 . . . . . . . . 4954 1 469 . 1 1 38 38 THR HG23 H 1 1.15 0.02 . 1 . . . . . . . . 4954 1 470 . 1 1 38 38 THR C C 13 175.37 0.1 . 1 . . . . . . . . 4954 1 471 . 1 1 38 38 THR CA C 13 64.43 0.1 . 1 . . . . . . . . 4954 1 472 . 1 1 38 38 THR CB C 13 68.11 0.1 . 1 . . . . . . . . 4954 1 473 . 1 1 38 38 THR CG2 C 13 22.17 0.1 . 1 . . . . . . . . 4954 1 474 . 1 1 38 38 THR N N 15 114.40 0.1 . 1 . . . . . . . . 4954 1 475 . 1 1 39 39 GLY H H 1 8.88 0.02 . 1 . . . . . . . . 4954 1 476 . 1 1 39 39 GLY HA2 H 1 4.53 0.02 . 2 . . . . . . . . 4954 1 477 . 1 1 39 39 GLY HA3 H 1 3.56 0.02 . 2 . . . . . . . . 4954 1 478 . 1 1 39 39 GLY C C 13 174.22 0.1 . 1 . . . . . . . . 4954 1 479 . 1 1 39 39 GLY CA C 13 44.79 0.1 . 1 . . . . . . . . 4954 1 480 . 1 1 39 39 GLY N N 15 112.85 0.1 . 1 . . . . . . . . 4954 1 481 . 1 1 40 40 ALA H H 1 7.77 0.02 . 1 . . . . . . . . 4954 1 482 . 1 1 40 40 ALA HA H 1 4.53 0.02 . 1 . . . . . . . . 4954 1 483 . 1 1 40 40 ALA HB1 H 1 1.71 0.02 . 1 . . . . . . . . 4954 1 484 . 1 1 40 40 ALA HB2 H 1 1.71 0.02 . 1 . . . . . . . . 4954 1 485 . 1 1 40 40 ALA HB3 H 1 1.71 0.02 . 1 . . . . . . . . 4954 1 486 . 1 1 40 40 ALA C C 13 176.97 0.1 . 1 . . . . . . . . 4954 1 487 . 1 1 40 40 ALA CA C 13 52.26 0.1 . 1 . . . . . . . . 4954 1 488 . 1 1 40 40 ALA CB C 13 20.42 0.1 . 1 . . . . . . . . 4954 1 489 . 1 1 40 40 ALA N N 15 123.20 0.1 . 1 . . . . . . . . 4954 1 490 . 1 1 41 41 SER H H 1 8.83 0.02 . 1 . . . . . . . . 4954 1 491 . 1 1 41 41 SER HA H 1 5.40 0.02 . 1 . . . . . . . . 4954 1 492 . 1 1 41 41 SER HB2 H 1 4.01 0.02 . 1 . . . . . . . . 4954 1 493 . 1 1 41 41 SER HB3 H 1 3.81 0.02 . 1 . . . . . . . . 4954 1 494 . 1 1 41 41 SER C C 13 174.64 0.1 . 1 . . . . . . . . 4954 1 495 . 1 1 41 41 SER CA C 13 58.33 0.1 . 1 . . . . . . . . 4954 1 496 . 1 1 41 41 SER CB C 13 65.26 0.1 . 1 . . . . . . . . 4954 1 497 . 1 1 41 41 SER N N 15 116.03 0.1 . 1 . . . . . . . . 4954 1 498 . 1 1 42 42 VAL H H 1 9.32 0.02 . 1 . . . . . . . . 4954 1 499 . 1 1 42 42 VAL HA H 1 4.66 0.02 . 1 . . . . . . . . 4954 1 500 . 1 1 42 42 VAL HB H 1 1.98 0.02 . 1 . . . . . . . . 4954 1 501 . 1 1 42 42 VAL HG11 H 1 0.60 0.02 . 1 . . . . . . . . 4954 1 502 . 1 1 42 42 VAL HG12 H 1 0.60 0.02 . 1 . . . . . . . . 4954 1 503 . 1 1 42 42 VAL HG13 H 1 0.60 0.02 . 1 . . . . . . . . 4954 1 504 . 1 1 42 42 VAL HG21 H 1 1.04 0.02 . 1 . . . . . . . . 4954 1 505 . 1 1 42 42 VAL HG22 H 1 1.04 0.02 . 1 . . . . . . . . 4954 1 506 . 1 1 42 42 VAL HG23 H 1 1.04 0.02 . 1 . . . . . . . . 4954 1 507 . 1 1 42 42 VAL C C 13 174.38 0.1 . 1 . . . . . . . . 4954 1 508 . 1 1 42 42 VAL CA C 13 60.84 0.1 . 1 . . . . . . . . 4954 1 509 . 1 1 42 42 VAL CB C 13 36.56 0.1 . 1 . . . . . . . . 4954 1 510 . 1 1 42 42 VAL CG1 C 13 20.57 0.1 . 1 . . . . . . . . 4954 1 511 . 1 1 42 42 VAL CG2 C 13 21.91 0.1 . 1 . . . . . . . . 4954 1 512 . 1 1 42 42 VAL N N 15 123.40 0.1 . 1 . . . . . . . . 4954 1 513 . 1 1 43 43 ALA H H 1 8.90 0.02 . 1 . . . . . . . . 4954 1 514 . 1 1 43 43 ALA HA H 1 4.38 0.02 . 1 . . . . . . . . 4954 1 515 . 1 1 43 43 ALA HB1 H 1 -0.09 0.02 . 1 . . . . . . . . 4954 1 516 . 1 1 43 43 ALA HB2 H 1 -0.09 0.02 . 1 . . . . . . . . 4954 1 517 . 1 1 43 43 ALA HB3 H 1 -0.09 0.02 . 1 . . . . . . . . 4954 1 518 . 1 1 43 43 ALA C C 13 177.46 0.1 . 1 . . . . . . . . 4954 1 519 . 1 1 43 43 ALA CA C 13 50.48 0.1 . 1 . . . . . . . . 4954 1 520 . 1 1 43 43 ALA CB C 13 17.30 0.1 . 1 . . . . . . . . 4954 1 521 . 1 1 43 43 ALA N N 15 130.57 0.1 . 1 . . . . . . . . 4954 1 522 . 1 1 44 44 HIS H H 1 8.59 0.02 . 1 . . . . . . . . 4954 1 523 . 1 1 44 44 HIS HA H 1 4.85 0.02 . 1 . . . . . . . . 4954 1 524 . 1 1 44 44 HIS HB2 H 1 2.88 0.02 . 2 . . . . . . . . 4954 1 525 . 1 1 44 44 HIS HB3 H 1 2.31 0.02 . 2 . . . . . . . . 4954 1 526 . 1 1 44 44 HIS HE2 H 1 6.46 0.02 . 1 . . . . . . . . 4954 1 527 . 1 1 44 44 HIS C C 13 175.50 0.1 . 1 . . . . . . . . 4954 1 528 . 1 1 44 44 HIS CA C 13 53.06 0.1 . 1 . . . . . . . . 4954 1 529 . 1 1 44 44 HIS CB C 13 33.50 0.1 . 1 . . . . . . . . 4954 1 530 . 1 1 44 44 HIS N N 15 122.59 0.1 . 1 . . . . . . . . 4954 1 531 . 1 1 44 44 HIS NE2 N 15 151.0 0.1 . 1 . . . . . . . . 4954 1 532 . 1 1 45 45 ASN H H 1 10.26 0.02 . 1 . . . . . . . . 4954 1 533 . 1 1 45 45 ASN HA H 1 4.32 0.02 . 1 . . . . . . . . 4954 1 534 . 1 1 45 45 ASN HB2 H 1 3.10 0.02 . 1 . . . . . . . . 4954 1 535 . 1 1 45 45 ASN HB3 H 1 2.65 0.02 . 1 . . . . . . . . 4954 1 536 . 1 1 45 45 ASN HD21 H 1 8.23 0.02 . 1 . . . . . . . . 4954 1 537 . 1 1 45 45 ASN HD22 H 1 5.82 0.02 . 1 . . . . . . . . 4954 1 538 . 1 1 45 45 ASN C C 13 176.18 0.1 . 1 . . . . . . . . 4954 1 539 . 1 1 45 45 ASN CA C 13 52.78 0.1 . 1 . . . . . . . . 4954 1 540 . 1 1 45 45 ASN CB C 13 36.82 0.1 . 1 . . . . . . . . 4954 1 541 . 1 1 45 45 ASN N N 15 123.29 0.1 . 1 . . . . . . . . 4954 1 542 . 1 1 45 45 ASN ND2 N 15 107.03 0.1 . 1 . . . . . . . . 4954 1 543 . 1 1 46 46 GLY H H 1 8.79 0.02 . 1 . . . . . . . . 4954 1 544 . 1 1 46 46 GLY HA2 H 1 3.72 0.02 . 2 . . . . . . . . 4954 1 545 . 1 1 46 46 GLY HA3 H 1 2.99 0.02 . 2 . . . . . . . . 4954 1 546 . 1 1 46 46 GLY C C 13 173.42 0.1 . 1 . . . . . . . . 4954 1 547 . 1 1 46 46 GLY CA C 13 44.51 0.1 . 1 . . . . . . . . 4954 1 548 . 1 1 46 46 GLY N N 15 127.91 0.1 . 1 . . . . . . . . 4954 1 549 . 1 1 47 47 CYS H H 1 7.52 0.02 . 1 . . . . . . . . 4954 1 550 . 1 1 47 47 CYS HA H 1 4.55 0.02 . 1 . . . . . . . . 4954 1 551 . 1 1 47 47 CYS HB2 H 1 2.18 0.02 . 1 . . . . . . . . 4954 1 552 . 1 1 47 47 CYS HB3 H 1 3.11 0.02 . 1 . . . . . . . . 4954 1 553 . 1 1 47 47 CYS C C 13 174.16 0.1 . 1 . . . . . . . . 4954 1 554 . 1 1 47 47 CYS CA C 13 55.75 0.1 . 1 . . . . . . . . 4954 1 555 . 1 1 47 47 CYS CB C 13 27.43 0.1 . 1 . . . . . . . . 4954 1 556 . 1 1 47 47 CYS N N 15 118.08 0.1 . 1 . . . . . . . . 4954 1 557 . 1 1 48 48 CYS H H 1 10.29 0.02 . 1 . . . . . . . . 4954 1 558 . 1 1 48 48 CYS HA H 1 3.29 0.02 . 1 . . . . . . . . 4954 1 559 . 1 1 48 48 CYS HB2 H 1 2.48 0.02 . 1 . . . . . . . . 4954 1 560 . 1 1 48 48 CYS HB3 H 1 1.93 0.02 . 1 . . . . . . . . 4954 1 561 . 1 1 48 48 CYS C C 13 172.46 0.1 . 1 . . . . . . . . 4954 1 562 . 1 1 48 48 CYS CA C 13 61.91 0.1 . 1 . . . . . . . . 4954 1 563 . 1 1 48 48 CYS CB C 13 27.09 0.1 . 1 . . . . . . . . 4954 1 564 . 1 1 48 48 CYS N N 15 131.59 0.1 . 1 . . . . . . . . 4954 1 565 . 1 1 49 49 LEU H H 1 8.11 0.02 . 1 . . . . . . . . 4954 1 566 . 1 1 49 49 LEU HA H 1 3.78 0.02 . 1 . . . . . . . . 4954 1 567 . 1 1 49 49 LEU HB2 H 1 1.03 0.02 . 1 . . . . . . . . 4954 1 568 . 1 1 49 49 LEU HB3 H 1 1.27 0.02 . 1 . . . . . . . . 4954 1 569 . 1 1 49 49 LEU HG H 1 1.28 0.02 . 1 . . . . . . . . 4954 1 570 . 1 1 49 49 LEU HD11 H 1 0.51 0.02 . 1 . . . . . . . . 4954 1 571 . 1 1 49 49 LEU HD12 H 1 0.51 0.02 . 1 . . . . . . . . 4954 1 572 . 1 1 49 49 LEU HD13 H 1 0.51 0.02 . 1 . . . . . . . . 4954 1 573 . 1 1 49 49 LEU HD21 H 1 -0.47 0.02 . 1 . . . . . . . . 4954 1 574 . 1 1 49 49 LEU HD22 H 1 -0.47 0.02 . 1 . . . . . . . . 4954 1 575 . 1 1 49 49 LEU HD23 H 1 -0.47 0.02 . 1 . . . . . . . . 4954 1 576 . 1 1 49 49 LEU C C 13 174.55 0.1 . 1 . . . . . . . . 4954 1 577 . 1 1 49 49 LEU CA C 13 53.03 0.1 . 1 . . . . . . . . 4954 1 578 . 1 1 49 49 LEU CB C 13 47.23 0.1 . 1 . . . . . . . . 4954 1 579 . 1 1 49 49 LEU CG C 13 25.19 0.1 . 1 . . . . . . . . 4954 1 580 . 1 1 49 49 LEU CD1 C 13 24.19 0.1 . 1 . . . . . . . . 4954 1 581 . 1 1 49 49 LEU CD2 C 13 23.23 0.1 . 1 . . . . . . . . 4954 1 582 . 1 1 49 49 LEU N N 15 129.13 0.1 . 1 . . . . . . . . 4954 1 583 . 1 1 50 50 THR H H 1 8.36 0.02 . 1 . . . . . . . . 4954 1 584 . 1 1 50 50 THR HA H 1 5.10 0.02 . 1 . . . . . . . . 4954 1 585 . 1 1 50 50 THR HB H 1 4.42 0.02 . 1 . . . . . . . . 4954 1 586 . 1 1 50 50 THR HG21 H 1 1.36 0.02 . 1 . . . . . . . . 4954 1 587 . 1 1 50 50 THR HG22 H 1 1.36 0.02 . 1 . . . . . . . . 4954 1 588 . 1 1 50 50 THR HG23 H 1 1.36 0.02 . 1 . . . . . . . . 4954 1 589 . 1 1 50 50 THR C C 13 175.09 0.1 . 1 . . . . . . . . 4954 1 590 . 1 1 50 50 THR CA C 13 62.45 0.1 . 1 . . . . . . . . 4954 1 591 . 1 1 50 50 THR CB C 13 70.62 0.1 . 1 . . . . . . . . 4954 1 592 . 1 1 50 50 THR CG2 C 13 21.05 0.1 . 1 . . . . . . . . 4954 1 593 . 1 1 50 50 THR N N 15 115.83 0.1 . 1 . . . . . . . . 4954 1 594 . 1 1 51 51 VAL H H 1 9.43 0.02 . 1 . . . . . . . . 4954 1 595 . 1 1 51 51 VAL HA H 1 3.17 0.02 . 1 . . . . . . . . 4954 1 596 . 1 1 51 51 VAL HB H 1 2.13 0.02 . 1 . . . . . . . . 4954 1 597 . 1 1 51 51 VAL HG11 H 1 0.54 0.02 . 1 . . . . . . . . 4954 1 598 . 1 1 51 51 VAL HG12 H 1 0.54 0.02 . 1 . . . . . . . . 4954 1 599 . 1 1 51 51 VAL HG13 H 1 0.54 0.02 . 1 . . . . . . . . 4954 1 600 . 1 1 51 51 VAL HG21 H 1 1.02 0.02 . 1 . . . . . . . . 4954 1 601 . 1 1 51 51 VAL HG22 H 1 1.02 0.02 . 1 . . . . . . . . 4954 1 602 . 1 1 51 51 VAL HG23 H 1 1.02 0.02 . 1 . . . . . . . . 4954 1 603 . 1 1 51 51 VAL C C 13 178.06 0.1 . 1 . . . . . . . . 4954 1 604 . 1 1 51 51 VAL CA C 13 62.89 0.1 . 1 . . . . . . . . 4954 1 605 . 1 1 51 51 VAL CB C 13 32.79 0.1 . 1 . . . . . . . . 4954 1 606 . 1 1 51 51 VAL CG1 C 13 22.67 0.1 . 1 . . . . . . . . 4954 1 607 . 1 1 51 51 VAL CG2 C 13 22.96 0.1 . 1 . . . . . . . . 4954 1 608 . 1 1 51 51 VAL N N 15 128.11 0.1 . 1 . . . . . . . . 4954 1 609 . 1 1 52 52 THR H H 1 8.97 0.02 . 1 . . . . . . . . 4954 1 610 . 1 1 52 52 THR HA H 1 4.43 0.02 . 1 . . . . . . . . 4954 1 611 . 1 1 52 52 THR HB H 1 4.11 0.02 . 1 . . . . . . . . 4954 1 612 . 1 1 52 52 THR HG21 H 1 1.10 0.02 . 1 . . . . . . . . 4954 1 613 . 1 1 52 52 THR HG22 H 1 1.10 0.02 . 1 . . . . . . . . 4954 1 614 . 1 1 52 52 THR HG23 H 1 1.10 0.02 . 1 . . . . . . . . 4954 1 615 . 1 1 52 52 THR C C 13 175.01 0.1 . 1 . . . . . . . . 4954 1 616 . 1 1 52 52 THR CA C 13 61.90 0.1 . 1 . . . . . . . . 4954 1 617 . 1 1 52 52 THR CB C 13 68.27 0.1 . 1 . . . . . . . . 4954 1 618 . 1 1 52 52 THR CG2 C 13 23.36 0.1 . 1 . . . . . . . . 4954 1 619 . 1 1 52 52 THR N N 15 121.76 0.1 . 1 . . . . . . . . 4954 1 620 . 1 1 53 53 GLU H H 1 6.96 0.02 . 1 . . . . . . . . 4954 1 621 . 1 1 53 53 GLU HA H 1 4.38 0.02 . 1 . . . . . . . . 4954 1 622 . 1 1 53 53 GLU HB2 H 1 1.85 0.02 . 1 . . . . . . . . 4954 1 623 . 1 1 53 53 GLU HB3 H 1 1.85 0.02 . 1 . . . . . . . . 4954 1 624 . 1 1 53 53 GLU HG2 H 1 2.12 0.02 . 1 . . . . . . . . 4954 1 625 . 1 1 53 53 GLU HG3 H 1 2.12 0.02 . 1 . . . . . . . . 4954 1 626 . 1 1 53 53 GLU C C 13 173.60 0.1 . 1 . . . . . . . . 4954 1 627 . 1 1 53 53 GLU CA C 13 55.61 0.1 . 1 . . . . . . . . 4954 1 628 . 1 1 53 53 GLU CB C 13 32.80 0.1 . 1 . . . . . . . . 4954 1 629 . 1 1 53 53 GLU CG C 13 36.17 0.1 . 1 . . . . . . . . 4954 1 630 . 1 1 53 53 GLU N N 15 120.33 0.1 . 1 . . . . . . . . 4954 1 631 . 1 1 54 54 ILE H H 1 8.66 0.02 . 1 . . . . . . . . 4954 1 632 . 1 1 54 54 ILE HA H 1 4.25 0.02 . 1 . . . . . . . . 4954 1 633 . 1 1 54 54 ILE HB H 1 1.59 0.02 . 1 . . . . . . . . 4954 1 634 . 1 1 54 54 ILE HG12 H 1 1.22 0.02 . 2 . . . . . . . . 4954 1 635 . 1 1 54 54 ILE HG13 H 1 0.67 0.02 . 2 . . . . . . . . 4954 1 636 . 1 1 54 54 ILE HG21 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 637 . 1 1 54 54 ILE HG22 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 638 . 1 1 54 54 ILE HG23 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 639 . 1 1 54 54 ILE HD11 H 1 0.66 0.02 . 1 . . . . . . . . 4954 1 640 . 1 1 54 54 ILE HD12 H 1 0.66 0.02 . 1 . . . . . . . . 4954 1 641 . 1 1 54 54 ILE HD13 H 1 0.66 0.02 . 1 . . . . . . . . 4954 1 642 . 1 1 54 54 ILE C C 13 174.32 0.1 . 1 . . . . . . . . 4954 1 643 . 1 1 54 54 ILE CA C 13 61.52 0.1 . 1 . . . . . . . . 4954 1 644 . 1 1 54 54 ILE CB C 13 41.27 0.1 . 1 . . . . . . . . 4954 1 645 . 1 1 54 54 ILE CG1 C 13 28.61 0.1 . 1 . . . . . . . . 4954 1 646 . 1 1 54 54 ILE CG2 C 13 17.29 0.1 . 1 . . . . . . . . 4954 1 647 . 1 1 54 54 ILE CD1 C 13 14.25 0.1 . 1 . . . . . . . . 4954 1 648 . 1 1 54 54 ILE N N 15 123.40 0.1 . 1 . . . . . . . . 4954 1 649 . 1 1 55 55 ASN H H 1 8.73 0.02 . 1 . . . . . . . . 4954 1 650 . 1 1 55 55 ASN HA H 1 4.96 0.02 . 1 . . . . . . . . 4954 1 651 . 1 1 55 55 ASN HB2 H 1 2.76 0.02 . 1 . . . . . . . . 4954 1 652 . 1 1 55 55 ASN HB3 H 1 2.64 0.02 . 1 . . . . . . . . 4954 1 653 . 1 1 55 55 ASN HD21 H 1 7.77 0.02 . 1 . . . . . . . . 4954 1 654 . 1 1 55 55 ASN HD22 H 1 7.07 0.02 . 1 . . . . . . . . 4954 1 655 . 1 1 55 55 ASN C C 13 174.28 0.1 . 1 . . . . . . . . 4954 1 656 . 1 1 55 55 ASN CA C 13 51.75 0.1 . 1 . . . . . . . . 4954 1 657 . 1 1 55 55 ASN CB C 13 39.79 0.1 . 1 . . . . . . . . 4954 1 658 . 1 1 55 55 ASN N N 15 126.47 0.1 . 1 . . . . . . . . 4954 1 659 . 1 1 55 55 ASN ND2 N 15 113.88 0.1 . 1 . . . . . . . . 4954 1 660 . 1 1 56 56 GLY H H 1 9.14 0.02 . 1 . . . . . . . . 4954 1 661 . 1 1 56 56 GLY HA2 H 1 3.96 0.02 . 2 . . . . . . . . 4954 1 662 . 1 1 56 56 GLY HA3 H 1 3.53 0.02 . 2 . . . . . . . . 4954 1 663 . 1 1 56 56 GLY C C 13 173.53 0.1 . 1 . . . . . . . . 4954 1 664 . 1 1 56 56 GLY CA C 13 47.15 0.1 . 1 . . . . . . . . 4954 1 665 . 1 1 56 56 GLY N N 15 116.65 0.1 . 1 . . . . . . . . 4954 1 666 . 1 1 57 57 ASN H H 1 8.34 0.02 . 1 . . . . . . . . 4954 1 667 . 1 1 57 57 ASN HA H 1 4.70 0.02 . 1 . . . . . . . . 4954 1 668 . 1 1 57 57 ASN HB2 H 1 3.32 0.02 . 1 . . . . . . . . 4954 1 669 . 1 1 57 57 ASN HB3 H 1 2.89 0.02 . 1 . . . . . . . . 4954 1 670 . 1 1 57 57 ASN HD21 H 1 7.99 0.02 . 1 . . . . . . . . 4954 1 671 . 1 1 57 57 ASN HD22 H 1 6.86 0.02 . 1 . . . . . . . . 4954 1 672 . 1 1 57 57 ASN C C 13 174.27 0.1 . 1 . . . . . . . . 4954 1 673 . 1 1 57 57 ASN CA C 13 52.32 0.1 . 1 . . . . . . . . 4954 1 674 . 1 1 57 57 ASN CB C 13 37.64 0.1 . 1 . . . . . . . . 4954 1 675 . 1 1 57 57 ASN N N 15 123.30 0.1 . 1 . . . . . . . . 4954 1 676 . 1 1 57 57 ASN ND2 N 15 110.28 0.1 . 1 . . . . . . . . 4954 1 677 . 1 1 58 58 HIS H H 1 8.28 0.02 . 1 . . . . . . . . 4954 1 678 . 1 1 58 58 HIS HA H 1 5.25 0.02 . 1 . . . . . . . . 4954 1 679 . 1 1 58 58 HIS HB2 H 1 3.50 0.02 . 1 . . . . . . . . 4954 1 680 . 1 1 58 58 HIS HB3 H 1 2.65 0.02 . 1 . . . . . . . . 4954 1 681 . 1 1 58 58 HIS HD2 H 1 6.66 0.02 . 1 . . . . . . . . 4954 1 682 . 1 1 58 58 HIS C C 13 175.20 0.1 . 1 . . . . . . . . 4954 1 683 . 1 1 58 58 HIS CA C 13 54.50 0.1 . 1 . . . . . . . . 4954 1 684 . 1 1 58 58 HIS CB C 13 30.31 0.1 . 1 . . . . . . . . 4954 1 685 . 1 1 58 58 HIS CD2 C 13 116.22 0.1 . 1 . . . . . . . . 4954 1 686 . 1 1 58 58 HIS N N 15 119.51 0.1 . . . . . . . . . . 4954 1 687 . 1 1 59 59 VAL H H 1 9.53 0.02 . 1 . . . . . . . . 4954 1 688 . 1 1 59 59 VAL HA H 1 4.67 0.02 . 1 . . . . . . . . 4954 1 689 . 1 1 59 59 VAL HB H 1 1.91 0.02 . 1 . . . . . . . . 4954 1 690 . 1 1 59 59 VAL HG11 H 1 0.84 0.02 . 1 . . . . . . . . 4954 1 691 . 1 1 59 59 VAL HG12 H 1 0.84 0.02 . 1 . . . . . . . . 4954 1 692 . 1 1 59 59 VAL HG13 H 1 0.84 0.02 . 1 . . . . . . . . 4954 1 693 . 1 1 59 59 VAL HG21 H 1 0.84 0.02 . 1 . . . . . . . . 4954 1 694 . 1 1 59 59 VAL HG22 H 1 0.84 0.02 . 1 . . . . . . . . 4954 1 695 . 1 1 59 59 VAL HG23 H 1 0.84 0.02 . 1 . . . . . . . . 4954 1 696 . 1 1 59 59 VAL C C 13 174.27 0.1 . 1 . . . . . . . . 4954 1 697 . 1 1 59 59 VAL CA C 13 61.48 0.1 . 1 . . . . . . . . 4954 1 698 . 1 1 59 59 VAL CB C 13 34.41 0.1 . 1 . . . . . . . . 4954 1 699 . 1 1 59 59 VAL CG1 C 13 25.46 0.1 . 1 . . . . . . . . 4954 1 700 . 1 1 59 59 VAL CG2 C 13 21.81 0.1 . 1 . . . . . . . . 4954 1 701 . 1 1 59 59 VAL N N 15 128.52 0.1 . 1 . . . . . . . . 4954 1 702 . 1 1 60 60 SER H H 1 8.69 0.02 . 1 . . . . . . . . 4954 1 703 . 1 1 60 60 SER HA H 1 5.53 0.02 . 1 . . . . . . . . 4954 1 704 . 1 1 60 60 SER HB2 H 1 3.70 0.02 . 2 . . . . . . . . 4954 1 705 . 1 1 60 60 SER HB3 H 1 3.60 0.02 . 2 . . . . . . . . 4954 1 706 . 1 1 60 60 SER C C 13 172.46 0.1 . 1 . . . . . . . . 4954 1 707 . 1 1 60 60 SER CA C 13 58.33 0.1 . 1 . . . . . . . . 4954 1 708 . 1 1 60 60 SER CB C 13 64.16 0.1 . 1 . . . . . . . . 4954 1 709 . 1 1 60 60 SER N N 15 124.02 0.1 . 1 . . . . . . . . 4954 1 710 . 1 1 61 61 PHE H H 1 8.60 0.02 . 1 . . . . . . . . 4954 1 711 . 1 1 61 61 PHE HA H 1 4.75 0.02 . 1 . . . . . . . . 4954 1 712 . 1 1 61 61 PHE HB2 H 1 2.68 0.02 . 2 . . . . . . . . 4954 1 713 . 1 1 61 61 PHE HB3 H 1 2.51 0.02 . 2 . . . . . . . . 4954 1 714 . 1 1 61 61 PHE HD1 H 1 7.12 0.02 . 1 . . . . . . . . 4954 1 715 . 1 1 61 61 PHE HD2 H 1 7.12 0.02 . 1 . . . . . . . . 4954 1 716 . 1 1 61 61 PHE HE1 H 1 7.52 0.02 . 1 . . . . . . . . 4954 1 717 . 1 1 61 61 PHE HE2 H 1 7.52 0.02 . 1 . . . . . . . . 4954 1 718 . 1 1 61 61 PHE C C 13 172.50 0.1 . 1 . . . . . . . . 4954 1 719 . 1 1 61 61 PHE CA C 13 56.71 0.1 . 1 . . . . . . . . 4954 1 720 . 1 1 61 61 PHE CB C 13 44.34 0.1 . 1 . . . . . . . . 4954 1 721 . 1 1 61 61 PHE N N 15 118.08 0.1 . 1 . . . . . . . . 4954 1 722 . 1 1 62 62 ASP H H 1 10.03 0.02 . 1 . . . . . . . . 4954 1 723 . 1 1 62 62 ASP HA H 1 5.53 0.02 . 1 . . . . . . . . 4954 1 724 . 1 1 62 62 ASP HB2 H 1 2.06 0.02 . 1 . . . . . . . . 4954 1 725 . 1 1 62 62 ASP HB3 H 1 2.53 0.02 . 1 . . . . . . . . 4954 1 726 . 1 1 62 62 ASP C C 13 175.69 0.1 . 1 . . . . . . . . 4954 1 727 . 1 1 62 62 ASP CA C 13 53.72 0.1 . 1 . . . . . . . . 4954 1 728 . 1 1 62 62 ASP CB C 13 41.89 0.1 . 1 . . . . . . . . 4954 1 729 . 1 1 62 62 ASP N N 15 123.81 0.1 . 1 . . . . . . . . 4954 1 730 . 1 1 63 63 LEU H H 1 9.81 0.02 . 1 . . . . . . . . 4954 1 731 . 1 1 63 63 LEU HA H 1 4.91 0.02 . 1 . . . . . . . . 4954 1 732 . 1 1 63 63 LEU HB2 H 1 1.24 0.02 . 1 . . . . . . . . 4954 1 733 . 1 1 63 63 LEU HB3 H 1 1.57 0.02 . 1 . . . . . . . . 4954 1 734 . 1 1 63 63 LEU HG H 1 1.35 0.02 . 1 . . . . . . . . 4954 1 735 . 1 1 63 63 LEU HD11 H 1 0.31 0.02 . 1 . . . . . . . . 4954 1 736 . 1 1 63 63 LEU HD12 H 1 0.31 0.02 . 1 . . . . . . . . 4954 1 737 . 1 1 63 63 LEU HD13 H 1 0.31 0.02 . 1 . . . . . . . . 4954 1 738 . 1 1 63 63 LEU HD21 H 1 0.19 0.02 . 1 . . . . . . . . 4954 1 739 . 1 1 63 63 LEU HD22 H 1 0.19 0.02 . 1 . . . . . . . . 4954 1 740 . 1 1 63 63 LEU HD23 H 1 0.19 0.02 . 1 . . . . . . . . 4954 1 741 . 1 1 63 63 LEU C C 13 174.99 0.1 . 1 . . . . . . . . 4954 1 742 . 1 1 63 63 LEU CA C 13 55.33 0.1 . 1 . . . . . . . . 4954 1 743 . 1 1 63 63 LEU CB C 13 42.02 0.1 . 1 . . . . . . . . 4954 1 744 . 1 1 63 63 LEU CG C 13 29.87 0.1 . 1 . . . . . . . . 4954 1 745 . 1 1 63 63 LEU CD1 C 13 24.55 0.1 . 1 . . . . . . . . 4954 1 746 . 1 1 63 63 LEU CD2 C 13 29.55 0.1 . 1 . . . . . . . . 4954 1 747 . 1 1 63 63 LEU N N 15 125.66 0.1 . 1 . . . . . . . . 4954 1 748 . 1 1 64 64 MET H H 1 8.64 0.02 . 1 . . . . . . . . 4954 1 749 . 1 1 64 64 MET HA H 1 4.76 0.02 . 1 . . . . . . . . 4954 1 750 . 1 1 64 64 MET HB2 H 1 2.79 0.02 . 2 . . . . . . . . 4954 1 751 . 1 1 64 64 MET HB3 H 1 2.63 0.02 . 2 . . . . . . . . 4954 1 752 . 1 1 64 64 MET HG2 H 1 2.62 0.02 . 2 . . . . . . . . 4954 1 753 . 1 1 64 64 MET HG3 H 1 2.53 0.02 . 2 . . . . . . . . 4954 1 754 . 1 1 64 64 MET HE1 H 1 2.15 0.02 . 1 . . . . . . . . 4954 1 755 . 1 1 64 64 MET HE2 H 1 2.15 0.02 . 1 . . . . . . . . 4954 1 756 . 1 1 64 64 MET HE3 H 1 2.15 0.02 . 1 . . . . . . . . 4954 1 757 . 1 1 64 64 MET C C 13 177.28 0.1 . 1 . . . . . . . . 4954 1 758 . 1 1 64 64 MET CA C 13 54.09 0.1 . 1 . . . . . . . . 4954 1 759 . 1 1 64 64 MET CB C 13 33.02 0.1 . 1 . . . . . . . . 4954 1 760 . 1 1 64 64 MET CG C 13 33.37 0.1 . 1 . . . . . . . . 4954 1 761 . 1 1 64 64 MET CE C 13 16.90 0.1 . 1 . . . . . . . . 4954 1 762 . 1 1 64 64 MET N N 15 119.72 0.1 . 1 . . . . . . . . 4954 1 763 . 1 1 65 65 LYS H H 1 8.45 0.02 . 1 . . . . . . . . 4954 1 764 . 1 1 65 65 LYS HA H 1 3.86 0.02 . 1 . . . . . . . . 4954 1 765 . 1 1 65 65 LYS HB2 H 1 1.97 0.02 . 2 . . . . . . . . 4954 1 766 . 1 1 65 65 LYS HB3 H 1 1.86 0.02 . 2 . . . . . . . . 4954 1 767 . 1 1 65 65 LYS HG2 H 1 1.54 0.02 . 2 . . . . . . . . 4954 1 768 . 1 1 65 65 LYS HG3 H 1 1.44 0.02 . 2 . . . . . . . . 4954 1 769 . 1 1 65 65 LYS HD2 H 1 1.67 0.02 . 1 . . . . . . . . 4954 1 770 . 1 1 65 65 LYS HD3 H 1 1.67 0.02 . 1 . . . . . . . . 4954 1 771 . 1 1 65 65 LYS HE2 H 1 2.98 0.02 . 1 . . . . . . . . 4954 1 772 . 1 1 65 65 LYS HE3 H 1 2.98 0.02 . 1 . . . . . . . . 4954 1 773 . 1 1 65 65 LYS C C 13 179.17 0.1 . 1 . . . . . . . . 4954 1 774 . 1 1 65 65 LYS CA C 13 60.39 0.1 . 1 . . . . . . . . 4954 1 775 . 1 1 65 65 LYS CB C 13 32.29 0.1 . 1 . . . . . . . . 4954 1 776 . 1 1 65 65 LYS CG C 13 24.67 0.1 . 1 . . . . . . . . 4954 1 777 . 1 1 65 65 LYS CD C 13 29.04 0.1 . 1 . . . . . . . . 4954 1 778 . 1 1 65 65 LYS CE C 13 41.70 0.1 . 1 . . . . . . . . 4954 1 779 . 1 1 65 65 LYS N N 15 119.92 0.1 . 1 . . . . . . . . 4954 1 780 . 1 1 66 66 GLU H H 1 9.08 0.02 . 1 . . . . . . . . 4954 1 781 . 1 1 66 66 GLU HA H 1 4.23 0.02 . 1 . . . . . . . . 4954 1 782 . 1 1 66 66 GLU HB2 H 1 2.06 0.02 . 2 . . . . . . . . 4954 1 783 . 1 1 66 66 GLU HB3 H 1 1.96 0.02 . 2 . . . . . . . . 4954 1 784 . 1 1 66 66 GLU HG2 H 1 2.32 0.02 . 1 . . . . . . . . 4954 1 785 . 1 1 66 66 GLU HG3 H 1 2.32 0.02 . 1 . . . . . . . . 4954 1 786 . 1 1 66 66 GLU C C 13 178.50 0.1 . 1 . . . . . . . . 4954 1 787 . 1 1 66 66 GLU CA C 13 59.67 0.1 . 1 . . . . . . . . 4954 1 788 . 1 1 66 66 GLU CB C 13 28.88 0.1 . 1 . . . . . . . . 4954 1 789 . 1 1 66 66 GLU CG C 13 36.05 0.1 . 1 . . . . . . . . 4954 1 790 . 1 1 66 66 GLU N N 15 118.79 0.1 . 1 . . . . . . . . 4954 1 791 . 1 1 67 67 THR H H 1 7.31 0.02 . 1 . . . . . . . . 4954 1 792 . 1 1 67 67 THR HA H 1 3.71 0.02 . 1 . . . . . . . . 4954 1 793 . 1 1 67 67 THR HB H 1 4.59 0.02 . 1 . . . . . . . . 4954 1 794 . 1 1 67 67 THR HG21 H 1 1.14 0.02 . 1 . . . . . . . . 4954 1 795 . 1 1 67 67 THR HG22 H 1 1.14 0.02 . 1 . . . . . . . . 4954 1 796 . 1 1 67 67 THR HG23 H 1 1.14 0.02 . 1 . . . . . . . . 4954 1 797 . 1 1 67 67 THR C C 13 176.80 0.1 . 1 . . . . . . . . 4954 1 798 . 1 1 67 67 THR CA C 13 66.04 0.1 . 1 . . . . . . . . 4954 1 799 . 1 1 67 67 THR CB C 13 68.57 0.1 . 1 . . . . . . . . 4954 1 800 . 1 1 67 67 THR CG2 C 13 24.88 0.1 . 1 . . . . . . . . 4954 1 801 . 1 1 67 67 THR N N 15 116.74 0.1 . 1 . . . . . . . . 4954 1 802 . 1 1 68 68 LEU H H 1 7.88 0.02 . 1 . . . . . . . . 4954 1 803 . 1 1 68 68 LEU HA H 1 3.76 0.02 . 1 . . . . . . . . 4954 1 804 . 1 1 68 68 LEU HB2 H 1 1.47 0.02 . 1 . . . . . . . . 4954 1 805 . 1 1 68 68 LEU HB3 H 1 1.88 0.02 . 1 . . . . . . . . 4954 1 806 . 1 1 68 68 LEU HG H 1 1.51 0.02 . 1 . . . . . . . . 4954 1 807 . 1 1 68 68 LEU HD11 H 1 0.58 0.02 . 2 . . . . . . . . 4954 1 808 . 1 1 68 68 LEU HD12 H 1 0.58 0.02 . 2 . . . . . . . . 4954 1 809 . 1 1 68 68 LEU HD13 H 1 0.58 0.02 . 2 . . . . . . . . 4954 1 810 . 1 1 68 68 LEU HD21 H 1 0.74 0.02 . 2 . . . . . . . . 4954 1 811 . 1 1 68 68 LEU HD22 H 1 0.74 0.02 . 2 . . . . . . . . 4954 1 812 . 1 1 68 68 LEU HD23 H 1 0.74 0.02 . 2 . . . . . . . . 4954 1 813 . 1 1 68 68 LEU C C 13 176.45 0.1 . 1 . . . . . . . . 4954 1 814 . 1 1 68 68 LEU CA C 13 56.94 0.1 . 1 . . . . . . . . 4954 1 815 . 1 1 68 68 LEU CB C 13 40.94 0.1 . 1 . . . . . . . . 4954 1 816 . 1 1 68 68 LEU CG C 13 26.42 0.1 . 1 . . . . . . . . 4954 1 817 . 1 1 68 68 LEU CD1 C 13 22.68 0.1 . 1 . . . . . . . . 4954 1 818 . 1 1 68 68 LEU CD2 C 13 25.42 0.1 . 1 . . . . . . . . 4954 1 819 . 1 1 68 68 LEU N N 15 122.18 0.1 . 1 . . . . . . . . 4954 1 820 . 1 1 69 69 ARG H H 1 7.73 0.02 . 1 . . . . . . . . 4954 1 821 . 1 1 69 69 ARG HA H 1 4.16 0.02 . 1 . . . . . . . . 4954 1 822 . 1 1 69 69 ARG HB2 H 1 2.01 0.02 . 2 . . . . . . . . 4954 1 823 . 1 1 69 69 ARG HB3 H 1 1.87 0.02 . 2 . . . . . . . . 4954 1 824 . 1 1 69 69 ARG HG2 H 1 1.67 0.02 . 2 . . . . . . . . 4954 1 825 . 1 1 69 69 ARG HG3 H 1 1.56 0.02 . 2 . . . . . . . . 4954 1 826 . 1 1 69 69 ARG HD2 H 1 3.30 0.02 . 2 . . . . . . . . 4954 1 827 . 1 1 69 69 ARG HD3 H 1 3.10 0.02 . 2 . . . . . . . . 4954 1 828 . 1 1 69 69 ARG C C 13 178.14 0.1 . 1 . . . . . . . . 4954 1 829 . 1 1 69 69 ARG CA C 13 57.85 0.1 . 1 . . . . . . . . 4954 1 830 . 1 1 69 69 ARG CB C 13 31.17 0.1 . 1 . . . . . . . . 4954 1 831 . 1 1 69 69 ARG CG C 13 27.28 0.1 . 1 . . . . . . . . 4954 1 832 . 1 1 69 69 ARG CD C 13 43.04 0.1 . 1 . . . . . . . . 4954 1 833 . 1 1 69 69 ARG N N 15 116.85 0.1 . 1 . . . . . . . . 4954 1 834 . 1 1 69 69 ARG NE N 15 115.23 0.1 . 1 . . . . . . . . 4954 1 835 . 1 1 70 70 ILE H H 1 7.66 0.02 . 1 . . . . . . . . 4954 1 836 . 1 1 70 70 ILE HA H 1 4.08 0.02 . 1 . . . . . . . . 4954 1 837 . 1 1 70 70 ILE HB H 1 1.77 0.02 . 1 . . . . . . . . 4954 1 838 . 1 1 70 70 ILE HG12 H 1 1.59 0.02 . 2 . . . . . . . . 4954 1 839 . 1 1 70 70 ILE HG13 H 1 1.22 0.02 . 2 . . . . . . . . 4954 1 840 . 1 1 70 70 ILE HG21 H 1 0.82 0.02 . 1 . . . . . . . . 4954 1 841 . 1 1 70 70 ILE HG22 H 1 0.82 0.02 . 1 . . . . . . . . 4954 1 842 . 1 1 70 70 ILE HG23 H 1 0.82 0.02 . 1 . . . . . . . . 4954 1 843 . 1 1 70 70 ILE HD11 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 844 . 1 1 70 70 ILE HD12 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 845 . 1 1 70 70 ILE HD13 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 846 . 1 1 70 70 ILE C C 13 175.52 0.1 . 1 . . . . . . . . 4954 1 847 . 1 1 70 70 ILE CA C 13 62.44 0.1 . 1 . . . . . . . . 4954 1 848 . 1 1 70 70 ILE CB C 13 40.12 0.1 . 1 . . . . . . . . 4954 1 849 . 1 1 70 70 ILE CG1 C 13 28.46 0.1 . 1 . . . . . . . . 4954 1 850 . 1 1 70 70 ILE CG2 C 13 17.45 0.1 . 1 . . . . . . . . 4954 1 851 . 1 1 70 70 ILE CD1 C 13 13.42 0.1 . 1 . . . . . . . . 4954 1 852 . 1 1 70 70 ILE N N 15 114.60 0.1 . 1 . . . . . . . . 4954 1 853 . 1 1 71 71 THR H H 1 7.16 0.02 . 1 . . . . . . . . 4954 1 854 . 1 1 71 71 THR HA H 1 4.63 0.02 . 1 . . . . . . . . 4954 1 855 . 1 1 71 71 THR HB H 1 4.32 0.02 . 1 . . . . . . . . 4954 1 856 . 1 1 71 71 THR HG21 H 1 1.30 0.02 . 1 . . . . . . . . 4954 1 857 . 1 1 71 71 THR HG22 H 1 1.30 0.02 . 1 . . . . . . . . 4954 1 858 . 1 1 71 71 THR HG23 H 1 1.30 0.02 . 1 . . . . . . . . 4954 1 859 . 1 1 71 71 THR C C 13 174.26 0.1 . 1 . . . . . . . . 4954 1 860 . 1 1 71 71 THR CA C 13 60.25 0.1 . 1 . . . . . . . . 4954 1 861 . 1 1 71 71 THR CB C 13 72.92 0.1 . 1 . . . . . . . . 4954 1 862 . 1 1 71 71 THR CG2 C 13 21.10 0.1 . 1 . . . . . . . . 4954 1 863 . 1 1 71 71 THR N N 15 131.28 0.1 . 1 . . . . . . . . 4954 1 864 . 1 1 72 72 ASN H H 1 9.27 0.02 . 1 . . . . . . . . 4954 1 865 . 1 1 72 72 ASN HA H 1 4.78 0.02 . 1 . . . . . . . . 4954 1 866 . 1 1 72 72 ASN HB2 H 1 3.65 0.02 . 1 . . . . . . . . 4954 1 867 . 1 1 72 72 ASN HB3 H 1 2.40 0.02 . 1 . . . . . . . . 4954 1 868 . 1 1 72 72 ASN HD21 H 1 7.44 0.02 . 1 . . . . . . . . 4954 1 869 . 1 1 72 72 ASN HD22 H 1 6.54 0.02 . 1 . . . . . . . . 4954 1 870 . 1 1 72 72 ASN C C 13 178.89 0.1 . 1 . . . . . . . . 4954 1 871 . 1 1 72 72 ASN CA C 13 51.76 0.1 . 1 . . . . . . . . 4954 1 872 . 1 1 72 72 ASN CB C 13 38.04 0.1 . 1 . . . . . . . . 4954 1 873 . 1 1 72 72 ASN N N 15 116.65 0.1 . 1 . . . . . . . . 4954 1 874 . 1 1 72 72 ASN ND2 N 15 107.85 0.1 . 1 . . . . . . . . 4954 1 875 . 1 1 73 73 LEU H H 1 8.07 0.02 . 1 . . . . . . . . 4954 1 876 . 1 1 73 73 LEU HA H 1 3.99 0.02 . 1 . . . . . . . . 4954 1 877 . 1 1 73 73 LEU HB2 H 1 1.43 0.02 . 2 . . . . . . . . 4954 1 878 . 1 1 73 73 LEU HB3 H 1 1.32 0.02 . 2 . . . . . . . . 4954 1 879 . 1 1 73 73 LEU HG H 1 1.78 0.02 . 1 . . . . . . . . 4954 1 880 . 1 1 73 73 LEU HD11 H 1 0.88 0.02 . 2 . . . . . . . . 4954 1 881 . 1 1 73 73 LEU HD12 H 1 0.88 0.02 . 2 . . . . . . . . 4954 1 882 . 1 1 73 73 LEU HD13 H 1 0.88 0.02 . 2 . . . . . . . . 4954 1 883 . 1 1 73 73 LEU HD21 H 1 0.91 0.02 . 2 . . . . . . . . 4954 1 884 . 1 1 73 73 LEU HD22 H 1 0.91 0.02 . 2 . . . . . . . . 4954 1 885 . 1 1 73 73 LEU HD23 H 1 0.91 0.02 . 2 . . . . . . . . 4954 1 886 . 1 1 73 73 LEU C C 13 178.80 0.1 . 1 . . . . . . . . 4954 1 887 . 1 1 73 73 LEU CA C 13 57.65 0.1 . 1 . . . . . . . . 4954 1 888 . 1 1 73 73 LEU CB C 13 41.63 0.1 . 1 . . . . . . . . 4954 1 889 . 1 1 73 73 LEU CG C 13 28.54 0.1 . 1 . . . . . . . . 4954 1 890 . 1 1 73 73 LEU CD1 C 13 26.38 0.1 . 1 . . . . . . . . 4954 1 891 . 1 1 73 73 LEU CD2 C 13 22.96 0.1 . 1 . . . . . . . . 4954 1 892 . 1 1 73 73 LEU N N 15 117.26 0.1 . 1 . . . . . . . . 4954 1 893 . 1 1 74 74 GLY H H 1 8.53 0.02 . 1 . . . . . . . . 4954 1 894 . 1 1 74 74 GLY HA2 H 1 3.87 0.02 . 2 . . . . . . . . 4954 1 895 . 1 1 74 74 GLY HA3 H 1 3.79 0.02 . 2 . . . . . . . . 4954 1 896 . 1 1 74 74 GLY C C 13 174.03 0.1 . 1 . . . . . . . . 4954 1 897 . 1 1 74 74 GLY CA C 13 45.87 0.1 . 1 . . . . . . . . 4954 1 898 . 1 1 74 74 GLY N N 15 104.67 0.1 . 1 . . . . . . . . 4954 1 899 . 1 1 75 75 ASP H H 1 7.36 0.02 . 1 . . . . . . . . 4954 1 900 . 1 1 75 75 ASP HA H 1 4.77 0.02 . 1 . . . . . . . . 4954 1 901 . 1 1 75 75 ASP HB2 H 1 2.82 0.02 . 1 . . . . . . . . 4954 1 902 . 1 1 75 75 ASP HB3 H 1 2.55 0.02 . 1 . . . . . . . . 4954 1 903 . 1 1 75 75 ASP C C 13 176.58 0.1 . 1 . . . . . . . . 4954 1 904 . 1 1 75 75 ASP CA C 13 53.78 0.1 . 1 . . . . . . . . 4954 1 905 . 1 1 75 75 ASP CB C 13 41.57 0.1 . 1 . . . . . . . . 4954 1 906 . 1 1 75 75 ASP N N 15 117.67 0.1 . 1 . . . . . . . . 4954 1 907 . 1 1 76 76 LEU H H 1 6.92 0.02 . 1 . . . . . . . . 4954 1 908 . 1 1 76 76 LEU HA H 1 4.21 0.02 . 1 . . . . . . . . 4954 1 909 . 1 1 76 76 LEU HB2 H 1 1.55 0.02 . 1 . . . . . . . . 4954 1 910 . 1 1 76 76 LEU HB3 H 1 1.15 0.02 . 1 . . . . . . . . 4954 1 911 . 1 1 76 76 LEU HG H 1 1.81 0.02 . 1 . . . . . . . . 4954 1 912 . 1 1 76 76 LEU HD11 H 1 0.87 0.02 . 2 . . . . . . . . 4954 1 913 . 1 1 76 76 LEU HD12 H 1 0.87 0.02 . 2 . . . . . . . . 4954 1 914 . 1 1 76 76 LEU HD13 H 1 0.87 0.02 . 2 . . . . . . . . 4954 1 915 . 1 1 76 76 LEU HD21 H 1 0.90 0.02 . 2 . . . . . . . . 4954 1 916 . 1 1 76 76 LEU HD22 H 1 0.90 0.02 . 2 . . . . . . . . 4954 1 917 . 1 1 76 76 LEU HD23 H 1 0.90 0.02 . 2 . . . . . . . . 4954 1 918 . 1 1 76 76 LEU C C 13 175.45 0.1 . 1 . . . . . . . . 4954 1 919 . 1 1 76 76 LEU CA C 13 55.14 0.1 . 1 . . . . . . . . 4954 1 920 . 1 1 76 76 LEU CB C 13 43.34 0.1 . 1 . . . . . . . . 4954 1 921 . 1 1 76 76 LEU CG C 13 26.80 0.1 . 1 . . . . . . . . 4954 1 922 . 1 1 76 76 LEU CD1 C 13 23.49 0.1 . 1 . . . . . . . . 4954 1 923 . 1 1 76 76 LEU CD2 C 13 27.59 0.1 . 1 . . . . . . . . 4954 1 924 . 1 1 76 76 LEU N N 15 119.31 0.1 . 1 . . . . . . . . 4954 1 925 . 1 1 77 77 LYS H H 1 8.80 0.02 . 1 . . . . . . . . 4954 1 926 . 1 1 77 77 LYS HA H 1 4.35 0.02 . 1 . . . . . . . . 4954 1 927 . 1 1 77 77 LYS HB2 H 1 1.68 0.02 . 2 . . . . . . . . 4954 1 928 . 1 1 77 77 LYS HB3 H 1 1.62 0.02 . 2 . . . . . . . . 4954 1 929 . 1 1 77 77 LYS HG2 H 1 1.43 0.02 . 2 . . . . . . . . 4954 1 930 . 1 1 77 77 LYS HG3 H 1 1.37 0.02 . 2 . . . . . . . . 4954 1 931 . 1 1 77 77 LYS HD2 H 1 1.68 0.02 . 1 . . . . . . . . 4954 1 932 . 1 1 77 77 LYS HD3 H 1 1.68 0.02 . 1 . . . . . . . . 4954 1 933 . 1 1 77 77 LYS HE2 H 1 2.99 0.02 . 1 . . . . . . . . 4954 1 934 . 1 1 77 77 LYS HE3 H 1 2.99 0.02 . 1 . . . . . . . . 4954 1 935 . 1 1 77 77 LYS C C 13 175.81 0.1 . 1 . . . . . . . . 4954 1 936 . 1 1 77 77 LYS CA C 13 53.33 0.1 . 1 . . . . . . . . 4954 1 937 . 1 1 77 77 LYS CB C 13 35.13 0.1 . 1 . . . . . . . . 4954 1 938 . 1 1 77 77 LYS CG C 13 27.16 0.1 . 1 . . . . . . . . 4954 1 939 . 1 1 77 77 LYS CD C 13 28.90 0.1 . 1 . . . . . . . . 4954 1 940 . 1 1 77 77 LYS CE C 13 41.81 0.1 . 1 . . . . . . . . 4954 1 941 . 1 1 77 77 LYS N N 15 120.13 0.1 . 1 . . . . . . . . 4954 1 942 . 1 1 78 78 VAL H H 1 8.31 0.02 . 1 . . . . . . . . 4954 1 943 . 1 1 78 78 VAL HA H 1 3.07 0.02 . 1 . . . . . . . . 4954 1 944 . 1 1 78 78 VAL HB H 1 1.75 0.02 . 1 . . . . . . . . 4954 1 945 . 1 1 78 78 VAL HG11 H 1 0.78 0.02 . 1 . . . . . . . . 4954 1 946 . 1 1 78 78 VAL HG12 H 1 0.78 0.02 . 1 . . . . . . . . 4954 1 947 . 1 1 78 78 VAL HG13 H 1 0.78 0.02 . 1 . . . . . . . . 4954 1 948 . 1 1 78 78 VAL HG21 H 1 0.78 0.02 . 1 . . . . . . . . 4954 1 949 . 1 1 78 78 VAL HG22 H 1 0.78 0.02 . 1 . . . . . . . . 4954 1 950 . 1 1 78 78 VAL HG23 H 1 0.78 0.02 . 1 . . . . . . . . 4954 1 951 . 1 1 78 78 VAL C C 13 177.46 0.1 . 1 . . . . . . . . 4954 1 952 . 1 1 78 78 VAL CA C 13 65.83 0.1 . 1 . . . . . . . . 4954 1 953 . 1 1 78 78 VAL CB C 13 30.89 0.1 . 1 . . . . . . . . 4954 1 954 . 1 1 78 78 VAL CG1 C 13 21.15 0.1 . 1 . . . . . . . . 4954 1 955 . 1 1 78 78 VAL CG2 C 13 22.80 0.1 . 1 . . . . . . . . 4954 1 956 . 1 1 78 78 VAL N N 15 120.21 0.1 . 1 . . . . . . . . 4954 1 957 . 1 1 79 79 GLY H H 1 9.04 0.02 . 1 . . . . . . . . 4954 1 958 . 1 1 79 79 GLY HA2 H 1 4.34 0.02 . 2 . . . . . . . . 4954 1 959 . 1 1 79 79 GLY HA3 H 1 3.07 0.02 . 2 . . . . . . . . 4954 1 960 . 1 1 79 79 GLY C C 13 173.71 0.1 . 1 . . . . . . . . 4954 1 961 . 1 1 79 79 GLY CA C 13 44.34 0.1 . 1 . . . . . . . . 4954 1 962 . 1 1 79 79 GLY N N 15 116.50 0.1 . 1 . . . . . . . . 4954 1 963 . 1 1 80 80 ASP H H 1 7.98 0.02 . 1 . . . . . . . . 4954 1 964 . 1 1 80 80 ASP HA H 1 4.67 0.02 . 1 . . . . . . . . 4954 1 965 . 1 1 80 80 ASP HB2 H 1 2.77 0.02 . 2 . . . . . . . . 4954 1 966 . 1 1 80 80 ASP HB3 H 1 2.60 0.02 . 2 . . . . . . . . 4954 1 967 . 1 1 80 80 ASP C C 13 174.57 0.1 . 1 . . . . . . . . 4954 1 968 . 1 1 80 80 ASP CA C 13 54.48 0.1 . 1 . . . . . . . . 4954 1 969 . 1 1 80 80 ASP CB C 13 42.02 0.1 . 1 . . . . . . . . 4954 1 970 . 1 1 80 80 ASP N N 15 120.74 0.1 . 1 . . . . . . . . 4954 1 971 . 1 1 81 81 TRP H H 1 8.59 0.02 . 1 . . . . . . . . 4954 1 972 . 1 1 81 81 TRP HA H 1 5.06 0.02 . 1 . . . . . . . . 4954 1 973 . 1 1 81 81 TRP HB2 H 1 3.11 0.02 . 1 . . . . . . . . 4954 1 974 . 1 1 81 81 TRP HB3 H 1 2.87 0.02 . 1 . . . . . . . . 4954 1 975 . 1 1 81 81 TRP HD1 H 1 7.42 0.02 . 1 . . . . . . . . 4954 1 976 . 1 1 81 81 TRP HE1 H 1 9.96 0.02 . 1 . . . . . . . . 4954 1 977 . 1 1 81 81 TRP HE3 H 1 7.17 0.02 . 1 . . . . . . . . 4954 1 978 . 1 1 81 81 TRP HZ2 H 1 7.50 0.02 . 1 . . . . . . . . 4954 1 979 . 1 1 81 81 TRP HH2 H 1 7.23 0.02 . 1 . . . . . . . . 4954 1 980 . 1 1 81 81 TRP C C 13 177.36 0.1 . 1 . . . . . . . . 4954 1 981 . 1 1 81 81 TRP CA C 13 55.81 0.1 . 1 . . . . . . . . 4954 1 982 . 1 1 81 81 TRP CB C 13 30.92 0.1 . 1 . . . . . . . . 4954 1 983 . 1 1 81 81 TRP CD1 C 13 128.15 0.1 . 1 . . . . . . . . 4954 1 984 . 1 1 81 81 TRP CZ2 C 13 114.11 0.1 . 1 . . . . . . . . 4954 1 985 . 1 1 81 81 TRP CH2 C 13 119.53 0.1 . 1 . . . . . . . . 4954 1 986 . 1 1 81 81 TRP N N 15 117.46 0.1 . 1 . . . . . . . . 4954 1 987 . 1 1 81 81 TRP NE1 N 15 128.73 0.1 . 1 . . . . . . . . 4954 1 988 . 1 1 82 82 VAL H H 1 9.31 0.02 . 1 . . . . . . . . 4954 1 989 . 1 1 82 82 VAL HA H 1 4.22 0.02 . 1 . . . . . . . . 4954 1 990 . 1 1 82 82 VAL HB H 1 1.79 0.02 . 1 . . . . . . . . 4954 1 991 . 1 1 82 82 VAL HG11 H 1 0.71 0.02 . 1 . . . . . . . . 4954 1 992 . 1 1 82 82 VAL HG12 H 1 0.71 0.02 . 1 . . . . . . . . 4954 1 993 . 1 1 82 82 VAL HG13 H 1 0.71 0.02 . 1 . . . . . . . . 4954 1 994 . 1 1 82 82 VAL HG21 H 1 0.76 0.02 . 1 . . . . . . . . 4954 1 995 . 1 1 82 82 VAL HG22 H 1 0.76 0.02 . 1 . . . . . . . . 4954 1 996 . 1 1 82 82 VAL HG23 H 1 0.76 0.02 . 1 . . . . . . . . 4954 1 997 . 1 1 82 82 VAL C C 13 175.96 0.1 . 1 . . . . . . . . 4954 1 998 . 1 1 82 82 VAL CA C 13 59.28 0.1 . 1 . . . . . . . . 4954 1 999 . 1 1 82 82 VAL CB C 13 34.62 0.1 . 1 . . . . . . . . 4954 1 1000 . 1 1 82 82 VAL CG1 C 13 19.87 0.1 . 1 . . . . . . . . 4954 1 1001 . 1 1 82 82 VAL CG2 C 13 22.16 0.1 . 1 . . . . . . . . 4954 1 1002 . 1 1 82 82 VAL N N 15 118.70 0.1 . 1 . . . . . . . . 4954 1 1003 . 1 1 83 83 ASN H H 1 8.14 0.02 . 1 . . . . . . . . 4954 1 1004 . 1 1 83 83 ASN HA H 1 4.95 0.02 . 1 . . . . . . . . 4954 1 1005 . 1 1 83 83 ASN HB2 H 1 3.05 0.02 . 1 . . . . . . . . 4954 1 1006 . 1 1 83 83 ASN HB3 H 1 2.70 0.02 . 1 . . . . . . . . 4954 1 1007 . 1 1 83 83 ASN HD21 H 1 7.63 0.02 . 1 . . . . . . . . 4954 1 1008 . 1 1 83 83 ASN HD22 H 1 6.90 0.02 . 1 . . . . . . . . 4954 1 1009 . 1 1 83 83 ASN C C 13 176.46 0.1 . 1 . . . . . . . . 4954 1 1010 . 1 1 83 83 ASN CA C 13 53.07 0.1 . 1 . . . . . . . . 4954 1 1011 . 1 1 83 83 ASN CB C 13 38.83 0.1 . 1 . . . . . . . . 4954 1 1012 . 1 1 83 83 ASN N N 15 123.60 0.1 . 1 . . . . . . . . 4954 1 1013 . 1 1 83 83 ASN ND2 N 15 112.86 0.1 . 1 . . . . . . . . 4954 1 1014 . 1 1 84 84 VAL H H 1 8.68 0.02 . 1 . . . . . . . . 4954 1 1015 . 1 1 84 84 VAL HA H 1 5.75 0.02 . 1 . . . . . . . . 4954 1 1016 . 1 1 84 84 VAL HB H 1 1.53 0.02 . 1 . . . . . . . . 4954 1 1017 . 1 1 84 84 VAL HG11 H 1 0.33 0.02 . 1 . . . . . . . . 4954 1 1018 . 1 1 84 84 VAL HG12 H 1 0.33 0.02 . 1 . . . . . . . . 4954 1 1019 . 1 1 84 84 VAL HG13 H 1 0.33 0.02 . 1 . . . . . . . . 4954 1 1020 . 1 1 84 84 VAL HG21 H 1 0.56 0.02 . 1 . . . . . . . . 4954 1 1021 . 1 1 84 84 VAL HG22 H 1 0.56 0.02 . 1 . . . . . . . . 4954 1 1022 . 1 1 84 84 VAL HG23 H 1 0.56 0.02 . 1 . . . . . . . . 4954 1 1023 . 1 1 84 84 VAL C C 13 174.82 0.1 . 1 . . . . . . . . 4954 1 1024 . 1 1 84 84 VAL CA C 13 58.49 0.1 . 1 . . . . . . . . 4954 1 1025 . 1 1 84 84 VAL CB C 13 36.58 0.1 . 1 . . . . . . . . 4954 1 1026 . 1 1 84 84 VAL CG1 C 13 22.02 0.1 . 1 . . . . . . . . 4954 1 1027 . 1 1 84 84 VAL CG2 C 13 19.43 0.1 . 1 . . . . . . . . 4954 1 1028 . 1 1 84 84 VAL N N 15 115.01 0.1 . 1 . . . . . . . . 4954 1 1029 . 1 1 85 85 GLU H H 1 7.36 0.02 . 1 . . . . . . . . 4954 1 1030 . 1 1 85 85 GLU HA H 1 4.35 0.02 . 1 . . . . . . . . 4954 1 1031 . 1 1 85 85 GLU HB2 H 1 2.15 0.02 . 2 . . . . . . . . 4954 1 1032 . 1 1 85 85 GLU HB3 H 1 1.65 0.02 . 2 . . . . . . . . 4954 1 1033 . 1 1 85 85 GLU HG2 H 1 2.18 0.02 . 1 . . . . . . . . 4954 1 1034 . 1 1 85 85 GLU HG3 H 1 2.18 0.02 . 1 . . . . . . . . 4954 1 1035 . 1 1 85 85 GLU C C 13 175.16 0.1 . 1 . . . . . . . . 4954 1 1036 . 1 1 85 85 GLU CA C 13 55.76 0.1 . 1 . . . . . . . . 4954 1 1037 . 1 1 85 85 GLU CB C 13 33.81 0.1 . 1 . . . . . . . . 4954 1 1038 . 1 1 85 85 GLU CG C 13 35.27 0.1 . 1 . . . . . . . . 4954 1 1039 . 1 1 85 85 GLU N N 15 120.33 0.1 . 1 . . . . . . . . 4954 1 1040 . 1 1 86 86 ARG H H 1 9.04 0.02 . 1 . . . . . . . . 4954 1 1041 . 1 1 86 86 ARG HA H 1 4.64 0.02 . 1 . . . . . . . . 4954 1 1042 . 1 1 86 86 ARG HB2 H 1 2.31 0.02 . 2 . . . . . . . . 4954 1 1043 . 1 1 86 86 ARG HB3 H 1 2.06 0.02 . 2 . . . . . . . . 4954 1 1044 . 1 1 86 86 ARG HG2 H 1 1.94 0.02 . 2 . . . . . . . . 4954 1 1045 . 1 1 86 86 ARG HG3 H 1 1.84 0.02 . 2 . . . . . . . . 4954 1 1046 . 1 1 86 86 ARG HD2 H 1 3.48 0.02 . 2 . . . . . . . . 4954 1 1047 . 1 1 86 86 ARG HD3 H 1 3.41 0.02 . 2 . . . . . . . . 4954 1 1048 . 1 1 86 86 ARG C C 13 173.20 0.1 . 1 . . . . . . . . 4954 1 1049 . 1 1 86 86 ARG CA C 13 56.25 0.1 . 1 . . . . . . . . 4954 1 1050 . 1 1 86 86 ARG CB C 13 30.93 0.1 . 1 . . . . . . . . 4954 1 1051 . 1 1 86 86 ARG CG C 13 27.60 0.1 . 1 . . . . . . . . 4954 1 1052 . 1 1 86 86 ARG CD C 13 43.03 0.1 . 1 . . . . . . . . 4954 1 1053 . 1 1 86 86 ARG N N 15 127.80 0.1 . 1 . . . . . . . . 4954 1 1054 . 1 1 87 87 ALA H H 1 7.92 0.02 . 1 . . . . . . . . 4954 1 1055 . 1 1 87 87 ALA HA H 1 3.79 0.02 . 1 . . . . . . . . 4954 1 1056 . 1 1 87 87 ALA HB1 H 1 1.19 0.02 . 1 . . . . . . . . 4954 1 1057 . 1 1 87 87 ALA HB2 H 1 1.19 0.02 . 1 . . . . . . . . 4954 1 1058 . 1 1 87 87 ALA HB3 H 1 1.19 0.02 . 1 . . . . . . . . 4954 1 1059 . 1 1 87 87 ALA C C 13 177.52 0.1 . 1 . . . . . . . . 4954 1 1060 . 1 1 87 87 ALA CA C 13 52.63 0.1 . 1 . . . . . . . . 4954 1 1061 . 1 1 87 87 ALA CB C 13 19.12 0.1 . 1 . . . . . . . . 4954 1 1062 . 1 1 87 87 ALA N N 15 123.40 0.1 . 1 . . . . . . . . 4954 1 1063 . 1 1 88 88 ALA H H 1 8.42 0.02 . 1 . . . . . . . . 4954 1 1064 . 1 1 88 88 ALA HA H 1 4.23 0.02 . 1 . . . . . . . . 4954 1 1065 . 1 1 88 88 ALA HB1 H 1 1.21 0.02 . 1 . . . . . . . . 4954 1 1066 . 1 1 88 88 ALA HB2 H 1 1.21 0.02 . 1 . . . . . . . . 4954 1 1067 . 1 1 88 88 ALA HB3 H 1 1.21 0.02 . 1 . . . . . . . . 4954 1 1068 . 1 1 88 88 ALA C C 13 177.16 0.1 . 1 . . . . . . . . 4954 1 1069 . 1 1 88 88 ALA CA C 13 51.81 0.1 . 1 . . . . . . . . 4954 1 1070 . 1 1 88 88 ALA CB C 13 19.40 0.1 . 1 . . . . . . . . 4954 1 1071 . 1 1 88 88 ALA N N 15 124.84 0.1 . 1 . . . . . . . . 4954 1 1072 . 1 1 89 89 LYS H H 1 8.37 0.02 . 1 . . . . . . . . 4954 1 1073 . 1 1 89 89 LYS HA H 1 4.25 0.02 . 1 . . . . . . . . 4954 1 1074 . 1 1 89 89 LYS HB2 H 1 1.74 0.02 . 2 . . . . . . . . 4954 1 1075 . 1 1 89 89 LYS HB3 H 1 1.68 0.02 . 2 . . . . . . . . 4954 1 1076 . 1 1 89 89 LYS HG2 H 1 1.41 0.02 . 2 . . . . . . . . 4954 1 1077 . 1 1 89 89 LYS HG3 H 1 1.33 0.02 . 2 . . . . . . . . 4954 1 1078 . 1 1 89 89 LYS HD2 H 1 1.68 0.02 . 1 . . . . . . . . 4954 1 1079 . 1 1 89 89 LYS HD3 H 1 1.68 0.02 . 1 . . . . . . . . 4954 1 1080 . 1 1 89 89 LYS HE2 H 1 2.99 0.02 . 1 . . . . . . . . 4954 1 1081 . 1 1 89 89 LYS HE3 H 1 2.99 0.02 . 1 . . . . . . . . 4954 1 1082 . 1 1 89 89 LYS C C 13 176.14 0.1 . 1 . . . . . . . . 4954 1 1083 . 1 1 89 89 LYS CA C 13 56.05 0.1 . 1 . . . . . . . . 4954 1 1084 . 1 1 89 89 LYS CB C 13 33.14 0.1 . 1 . . . . . . . . 4954 1 1085 . 1 1 89 89 LYS CG C 13 24.51 0.1 . 1 . . . . . . . . 4954 1 1086 . 1 1 89 89 LYS CD C 13 28.99 0.1 . 1 . . . . . . . . 4954 1 1087 . 1 1 89 89 LYS CE C 13 41.95 0.1 . 1 . . . . . . . . 4954 1 1088 . 1 1 89 89 LYS N N 15 121.36 0.1 . 1 . . . . . . . . 4954 1 1089 . 1 1 90 90 PHE H H 1 8.36 0.02 . 1 . . . . . . . . 4954 1 1090 . 1 1 90 90 PHE HA H 1 4.62 0.02 . 1 . . . . . . . . 4954 1 1091 . 1 1 90 90 PHE HB2 H 1 3.11 0.02 . 1 . . . . . . . . 4954 1 1092 . 1 1 90 90 PHE HB3 H 1 2.95 0.02 . 1 . . . . . . . . 4954 1 1093 . 1 1 90 90 PHE HD1 H 1 8.21 0.02 . 1 . . . . . . . . 4954 1 1094 . 1 1 90 90 PHE HD2 H 1 8.21 0.02 . 1 . . . . . . . . 4954 1 1095 . 1 1 90 90 PHE C C 13 175.70 0.1 . 1 . . . . . . . . 4954 1 1096 . 1 1 90 90 PHE CA C 13 57.42 0.1 . 1 . . . . . . . . 4954 1 1097 . 1 1 90 90 PHE CB C 13 39.64 0.1 . 1 . . . . . . . . 4954 1 1098 . 1 1 90 90 PHE N N 15 121.97 0.1 . 1 . . . . . . . . 4954 1 1099 . 1 1 91 91 SER H H 1 8.24 0.02 . 1 . . . . . . . . 4954 1 1100 . 1 1 91 91 SER HA H 1 4.38 0.02 . 1 . . . . . . . . 4954 1 1101 . 1 1 91 91 SER HB2 H 1 3.87 0.02 . 2 . . . . . . . . 4954 1 1102 . 1 1 91 91 SER HB3 H 1 3.78 0.02 . 2 . . . . . . . . 4954 1 1103 . 1 1 91 91 SER C C 13 174.05 0.1 . 1 . . . . . . . . 4954 1 1104 . 1 1 91 91 SER CA C 13 57.71 0.1 . 1 . . . . . . . . 4954 1 1105 . 1 1 91 91 SER CB C 13 63.49 0.1 . 1 . . . . . . . . 4954 1 1106 . 1 1 91 91 SER N N 15 116.85 0.1 . 1 . . . . . . . . 4954 1 1107 . 1 1 92 92 ASP H H 1 8.30 0.02 . 1 . . . . . . . . 4954 1 1108 . 1 1 92 92 ASP HA H 1 4.59 0.02 . 1 . . . . . . . . 4954 1 1109 . 1 1 92 92 ASP HB2 H 1 2.65 0.02 . 2 . . . . . . . . 4954 1 1110 . 1 1 92 92 ASP HB3 H 1 2.60 0.02 . 2 . . . . . . . . 4954 1 1111 . 1 1 92 92 ASP C C 13 176.20 0.1 . 1 . . . . . . . . 4954 1 1112 . 1 1 92 92 ASP CA C 13 54.50 0.1 . 1 . . . . . . . . 4954 1 1113 . 1 1 92 92 ASP CB C 13 41.18 0.1 . 1 . . . . . . . . 4954 1 1114 . 1 1 92 92 ASP N N 15 122.17 0.1 . 1 . . . . . . . . 4954 1 1115 . 1 1 93 93 GLU H H 1 8.29 0.02 . 1 . . . . . . . . 4954 1 1116 . 1 1 93 93 GLU HA H 1 4.23 0.02 . 1 . . . . . . . . 4954 1 1117 . 1 1 93 93 GLU HB2 H 1 2.01 0.02 . 2 . . . . . . . . 4954 1 1118 . 1 1 93 93 GLU HB3 H 1 1.87 0.02 . 2 . . . . . . . . 4954 1 1119 . 1 1 93 93 GLU HG2 H 1 2.23 0.02 . 2 . . . . . . . . 4954 1 1120 . 1 1 93 93 GLU HG3 H 1 2.19 0.02 . 2 . . . . . . . . 4954 1 1121 . 1 1 93 93 GLU C C 13 176.65 0.1 . 1 . . . . . . . . 4954 1 1122 . 1 1 93 93 GLU CA C 13 56.57 0.1 . 1 . . . . . . . . 4954 1 1123 . 1 1 93 93 GLU CB C 13 30.11 0.1 . 1 . . . . . . . . 4954 1 1124 . 1 1 93 93 GLU CG C 13 36.13 0.1 . 1 . . . . . . . . 4954 1 1125 . 1 1 93 93 GLU N N 15 120.33 0.1 . 1 . . . . . . . . 4954 1 1126 . 1 1 94 94 ILE H H 1 8.14 0.02 . 1 . . . . . . . . 4954 1 1127 . 1 1 94 94 ILE HA H 1 4.12 0.02 . 1 . . . . . . . . 4954 1 1128 . 1 1 94 94 ILE HB H 1 1.85 0.02 . 1 . . . . . . . . 4954 1 1129 . 1 1 94 94 ILE HG12 H 1 1.42 0.02 . 2 . . . . . . . . 4954 1 1130 . 1 1 94 94 ILE HG13 H 1 1.15 0.02 . 2 . . . . . . . . 4954 1 1131 . 1 1 94 94 ILE HG21 H 1 0.80 0.02 . 1 . . . . . . . . 4954 1 1132 . 1 1 94 94 ILE HG22 H 1 0.80 0.02 . 1 . . . . . . . . 4954 1 1133 . 1 1 94 94 ILE HG23 H 1 0.80 0.02 . 1 . . . . . . . . 4954 1 1134 . 1 1 94 94 ILE HD11 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 1135 . 1 1 94 94 ILE HD12 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 1136 . 1 1 94 94 ILE HD13 H 1 0.85 0.02 . 1 . . . . . . . . 4954 1 1137 . 1 1 94 94 ILE C C 13 176.88 0.1 . 1 . . . . . . . . 4954 1 1138 . 1 1 94 94 ILE CA C 13 61.41 0.1 . 1 . . . . . . . . 4954 1 1139 . 1 1 94 94 ILE CB C 13 38.47 0.1 . 1 . . . . . . . . 4954 1 1140 . 1 1 94 94 ILE CG1 C 13 27.08 0.1 . 1 . . . . . . . . 4954 1 1141 . 1 1 94 94 ILE CG2 C 13 17.83 0.1 . 1 . . . . . . . . 4954 1 1142 . 1 1 94 94 ILE CD1 C 13 12.80 0.1 . 1 . . . . . . . . 4954 1 1143 . 1 1 94 94 ILE N N 15 121.45 0.1 . 1 . . . . . . . . 4954 1 1144 . 1 1 95 95 GLY H H 1 8.44 0.02 . 1 . . . . . . . . 4954 1 1145 . 1 1 95 95 GLY HA2 H 1 4.14 0.02 . 2 . . . . . . . . 4954 1 1146 . 1 1 95 95 GLY HA3 H 1 3.91 0.02 . 2 . . . . . . . . 4954 1 1147 . 1 1 95 95 GLY C C 13 174.44 0.1 . 1 . . . . . . . . 4954 1 1148 . 1 1 95 95 GLY CA C 13 45.12 0.1 . 1 . . . . . . . . 4954 1 1149 . 1 1 95 95 GLY N N 15 112.24 0.1 . 1 . . . . . . . . 4954 1 1150 . 1 1 96 96 GLY H H 1 8.23 0.02 . 1 . . . . . . . . 4954 1 1151 . 1 1 96 96 GLY HA2 H 1 3.88 0.02 . 1 . . . . . . . . 4954 1 1152 . 1 1 96 96 GLY HA3 H 1 3.88 0.02 . 1 . . . . . . . . 4954 1 1153 . 1 1 96 96 GLY C C 13 173.20 0.1 . 1 . . . . . . . . 4954 1 1154 . 1 1 96 96 GLY CA C 13 45.03 0.1 . 1 . . . . . . . . 4954 1 1155 . 1 1 96 96 GLY N N 15 108.76 0.1 . 1 . . . . . . . . 4954 1 1156 . 1 1 97 97 HIS H H 1 7.89 0.02 . 1 . . . . . . . . 4954 1 1157 . 1 1 97 97 HIS HA H 1 4.36 0.02 . 1 . . . . . . . . 4954 1 1158 . 1 1 97 97 HIS HB2 H 1 3.16 0.02 . 2 . . . . . . . . 4954 1 1159 . 1 1 97 97 HIS HB3 H 1 3.02 0.02 . 2 . . . . . . . . 4954 1 1160 . 1 1 97 97 HIS C C 13 176.62 0.1 . 1 . . . . . . . . 4954 1 1161 . 1 1 97 97 HIS CA C 13 56.85 0.1 . 1 . . . . . . . . 4954 1 1162 . 1 1 97 97 HIS CB C 13 30.31 0.1 . 1 . . . . . . . . 4954 1 1163 . 1 1 97 97 HIS N N 15 123.03 0.1 . 1 . . . . . . . . 4954 1 stop_ save_