data_5895 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5895 _Entry.Title ; 1H, 13C, and 15N resonance assignments for Zn2+ and Ca2+ bound S100B ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-08-01 _Entry.Accession_date 2003-08-01 _Entry.Last_release_date 2003-12-19 _Entry.Original_release_date 2003-12-19 _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 Paul Wilder . T. . 5895 2 Donna Baldisseri . M. . 5895 3 Ryan Udan . . . 5895 4 Kristen Vallely . M. . 5895 5 David Weber . J. . 5895 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5895 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 398 5895 '13C chemical shifts' 251 5895 '15N chemical shifts' 91 5895 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 . . 2003-12-19 2003-08-01 original author . 5895 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4001 'reduced apo-S100beta' 5895 BMRB 4099 'S100B-Ca(2+)-p53 peptide complex' 5895 BMRB 4105 'Reduced Calcium-Bound S100B from Rat' 5895 BMRB 5544 'S100B(beta beta)-Ca2+-TRTK-12 peptide complex' 5895 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5895 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14621986 _Citation.Full_citation . _Citation.Title ; Location of the Zn2+ binding site on S100B as determined by NMR spectroscopy and site-directed mutagenesis ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 42 _Citation.Journal_issue 46 _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 13410 _Citation.Page_last 13421 _Citation.Year 2003 _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 Paul Wilder . T. . 5895 1 2 Donna Baldisseri . M. . 5895 1 3 Ryan Udan . . . 5895 1 4 Kristen Vallely . M. . 5895 1 5 David Weber . J. . 5895 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_S100B _Assembly.Sf_category assembly _Assembly.Sf_framecode system_S100B _Assembly.Entry_ID 5895 _Assembly.ID 1 _Assembly.Name S100B _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 . _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 5895 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 'S100B subunit 1' 1 $S100B . . . native . . 1 . . 5895 1 2 'S100B subunit 2' 1 $S100B . . . native . . 1 . . 5895 1 3 'CALCIUM (II) ION, 1' 2 $CA . . . native . . . . . 5895 1 4 'CALCIUM (II) ION, 2' 2 $CA . . . native . . . . . 5895 1 5 'CALCIUM (II) ION, 3' 2 $CA . . . native . . . . . 5895 1 6 'CALCIUM (II) ION, 4' 2 $CA . . . native . . . . . 5895 1 7 'ZINC (II) ION, 1' 3 $ZN . . . native . . . . . 5895 1 8 'ZINC (II) ION, 2' 3 $ZN . . . native . . . . . 5895 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID S100B system 5895 1 S100B abbreviation 5895 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Calcium binding protein' 5895 1 'Zinc binding protein' 5895 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_S100B _Entity.Sf_category entity _Entity.Sf_framecode S100B _Entity.Entry_ID 5895 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name S100B _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 ; MSELEKAMVALIDVFHQYSG REGDKHKLKKSELKELINNE LSHFLEEIKEQEVVDKVMET LDEDGDGECDFQEFMAFVSM VTTACHEFFEHE ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12000 _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 BMRB 15923 . "rat S100B" . . . . . 98.91 91 100.00 100.00 1.84e-56 . . . . 5895 1 2 no BMRB 18995 . S100B . . . . . 98.91 182 97.80 98.90 4.41e-54 . . . . 5895 1 3 no BMRB 4001 . S100beta . . . . . 100.00 92 100.00 100.00 3.04e-57 . . . . 5895 1 4 no BMRB 4105 . S100B . . . . . 100.00 92 100.00 100.00 3.04e-57 . . . . 5895 1 5 no BMRB 5206 . S100B . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 6 no PDB 1B4C . "Solution Structure Of Rat Apo-S100b Using Dipolar Couplings" . . . . . 100.00 92 100.00 100.00 3.04e-57 . . . . 5895 1 7 no PDB 1DT7 . "Solution Structure Of The C-Terminal Negative Regulatory Domain Of P53 In A Complex With Ca2+-Bound S100b(Bb)" . . . . . 100.00 92 100.00 100.00 3.04e-57 . . . . 5895 1 8 no PDB 1MQ1 . "Ca2+-S100b-Trtk-12 Complex" . . . . . 98.91 91 97.80 98.90 2.26e-55 . . . . 5895 1 9 no PDB 1MWN . "Solution Nmr Structure Of S100b Bound To The High-Affinity Target Peptide Trtk-12" . . . . . 100.00 92 100.00 100.00 3.04e-57 . . . . 5895 1 10 no PDB 1QLK . "Solution Structure Of Ca(2+)-Loaded Rat S100b (Betabeta) Nmr, 20 Structures" . . . . . 100.00 92 100.00 100.00 3.04e-57 . . . . 5895 1 11 no PDB 1SYM . "3-D Solution Structure Of Reduced Apo-S100b From Rat, Nmr, 20 Structures" . . . . . 100.00 92 100.00 100.00 3.04e-57 . . . . 5895 1 12 no PDB 1UWO . "Calcium Form Of Human S100b, Nmr, 20 Structures" . . . . . 98.91 91 97.80 98.90 2.26e-55 . . . . 5895 1 13 no PDB 1XYD . "Nmr Solution Structure Of Rat Zinc-Calcium-S100b, 20 Structures" . . . . . 100.00 92 100.00 100.00 3.04e-57 . . . . 5895 1 14 no PDB 2H61 . "X-ray Structure Of Human Ca2+-loaded S100b" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 15 no PDB 2K7O . "Ca2+-s100b, Refined With Rdcs" . . . . . 98.91 91 100.00 100.00 1.84e-56 . . . . 5895 1 16 no PDB 2M49 . "Structural Insights Into Human S100b And Basic Fibroblast Growth Factor (fgf2) Interaction" . . . . . 98.91 91 97.80 98.90 2.26e-55 . . . . 5895 1 17 no PDB 2PRU . "Nmr Structure Of Human Apos100b At 10c" . . . . . 98.91 91 97.80 98.90 2.26e-55 . . . . 5895 1 18 no PDB 3CZT . "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 9" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 19 no PDB 3D0Y . "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 6.5" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 20 no PDB 3D10 . "Crystal Structure Of S100b In The Calcium And Zinc Loaded State At Ph 10.0" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 21 no PDB 3HCM . "Crystal Structure Of Human S100b In Complex With S45" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 22 no PDB 4N6I . "X-ray Structure Of Human W61 Peptide-ca(2+)-s100b" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 23 no DBJ BAB43945 . "S100B [Cricetulus griseus]" . . . . . 100.00 92 97.83 98.91 3.38e-56 . . . . 5895 1 24 no DBJ BAE22214 . "unnamed protein product [Mus musculus]" . . . . . 100.00 92 98.91 100.00 8.55e-57 . . . . 5895 1 25 no DBJ BAE22413 . "unnamed protein product [Mus musculus]" . . . . . 100.00 92 98.91 100.00 8.55e-57 . . . . 5895 1 26 no DBJ BAE36647 . "unnamed protein product [Mus musculus]" . . . . . 100.00 92 98.91 100.00 8.55e-57 . . . . 5895 1 27 no DBJ BAE88979 . "unnamed protein product [Macaca fascicularis]" . . . . . 100.00 92 97.83 98.91 3.10e-56 . . . . 5895 1 28 no EMBL CAA25567 . "unnamed protein product [Rattus norvegicus]" . . . . . 100.00 92 100.00 100.00 3.04e-57 . . . . 5895 1 29 no EMBL CAG46920 . "S100B [Homo sapiens]" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 30 no GB AAA03075 . "S100 beta protein [Mus musculus domesticus]" . . . . . 100.00 92 98.91 100.00 8.55e-57 . . . . 5895 1 31 no GB AAA42096 . "S100 protein [Rattus norvegicus]" . . . . . 100.00 92 100.00 100.00 3.04e-57 . . . . 5895 1 32 no GB AAA60367 . "S100 protein beta subunit [Homo sapiens]" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 33 no GB AAH01766 . "S100 calcium binding protein B [Homo sapiens]" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 34 no GB AAH61178 . "S100 protein, beta polypeptide, neural [Mus musculus]" . . . . . 100.00 92 98.91 100.00 8.55e-57 . . . . 5895 1 35 no PRF 2003367B . "S-100 protein:SUBUNIT=beta" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 36 no REF NP_001076199 . "protein S100-B [Oryctolagus cuniculus]" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 37 no REF NP_001233735 . "protein S100-B [Cricetulus griseus]" . . . . . 100.00 92 97.83 98.91 3.38e-56 . . . . 5895 1 38 no REF NP_001247455 . "protein S100-B [Macaca mulatta]" . . . . . 100.00 92 97.83 98.91 3.10e-56 . . . . 5895 1 39 no REF NP_001270589 . "uncharacterized protein LOC101925200 [Macaca fascicularis]" . . . . . 100.00 92 97.83 98.91 3.10e-56 . . . . 5895 1 40 no REF NP_006263 . "protein S100-B [Homo sapiens]" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 41 no SP P04271 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 42 no SP P04631 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 100.00 100.00 3.04e-57 . . . . 5895 1 43 no SP P50114 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 98.91 100.00 8.55e-57 . . . . 5895 1 44 no SP Q6YNR6 . "RecName: Full=Protein S100-B; AltName: Full=S-100 protein beta chain; AltName: Full=S-100 protein subunit beta; AltName: Full=S" . . . . . 100.00 92 97.83 98.91 3.06e-56 . . . . 5895 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID S100B common 5895 1 S100B abbreviation 5895 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 0 MET . 5895 1 2 1 SER . 5895 1 3 2 GLU . 5895 1 4 3 LEU . 5895 1 5 4 GLU . 5895 1 6 5 LYS . 5895 1 7 6 ALA . 5895 1 8 7 MET . 5895 1 9 8 VAL . 5895 1 10 9 ALA . 5895 1 11 10 LEU . 5895 1 12 11 ILE . 5895 1 13 12 ASP . 5895 1 14 13 VAL . 5895 1 15 14 PHE . 5895 1 16 15 HIS . 5895 1 17 16 GLN . 5895 1 18 17 TYR . 5895 1 19 18 SER . 5895 1 20 19 GLY . 5895 1 21 20 ARG . 5895 1 22 21 GLU . 5895 1 23 22 GLY . 5895 1 24 23 ASP . 5895 1 25 24 LYS . 5895 1 26 25 HIS . 5895 1 27 26 LYS . 5895 1 28 27 LEU . 5895 1 29 28 LYS . 5895 1 30 29 LYS . 5895 1 31 30 SER . 5895 1 32 31 GLU . 5895 1 33 32 LEU . 5895 1 34 33 LYS . 5895 1 35 34 GLU . 5895 1 36 35 LEU . 5895 1 37 36 ILE . 5895 1 38 37 ASN . 5895 1 39 38 ASN . 5895 1 40 39 GLU . 5895 1 41 40 LEU . 5895 1 42 41 SER . 5895 1 43 42 HIS . 5895 1 44 43 PHE . 5895 1 45 44 LEU . 5895 1 46 45 GLU . 5895 1 47 46 GLU . 5895 1 48 47 ILE . 5895 1 49 48 LYS . 5895 1 50 49 GLU . 5895 1 51 50 GLN . 5895 1 52 51 GLU . 5895 1 53 52 VAL . 5895 1 54 53 VAL . 5895 1 55 54 ASP . 5895 1 56 55 LYS . 5895 1 57 56 VAL . 5895 1 58 57 MET . 5895 1 59 58 GLU . 5895 1 60 59 THR . 5895 1 61 60 LEU . 5895 1 62 61 ASP . 5895 1 63 62 GLU . 5895 1 64 63 ASP . 5895 1 65 64 GLY . 5895 1 66 65 ASP . 5895 1 67 66 GLY . 5895 1 68 67 GLU . 5895 1 69 68 CYS . 5895 1 70 69 ASP . 5895 1 71 70 PHE . 5895 1 72 71 GLN . 5895 1 73 72 GLU . 5895 1 74 73 PHE . 5895 1 75 74 MET . 5895 1 76 75 ALA . 5895 1 77 76 PHE . 5895 1 78 77 VAL . 5895 1 79 78 SER . 5895 1 80 79 MET . 5895 1 81 80 VAL . 5895 1 82 81 THR . 5895 1 83 82 THR . 5895 1 84 83 ALA . 5895 1 85 84 CYS . 5895 1 86 85 HIS . 5895 1 87 86 GLU . 5895 1 88 87 PHE . 5895 1 89 88 PHE . 5895 1 90 89 GLU . 5895 1 91 90 HIS . 5895 1 92 91 GLU . 5895 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 5895 1 . SER 2 2 5895 1 . GLU 3 3 5895 1 . LEU 4 4 5895 1 . GLU 5 5 5895 1 . LYS 6 6 5895 1 . ALA 7 7 5895 1 . MET 8 8 5895 1 . VAL 9 9 5895 1 . ALA 10 10 5895 1 . LEU 11 11 5895 1 . ILE 12 12 5895 1 . ASP 13 13 5895 1 . VAL 14 14 5895 1 . PHE 15 15 5895 1 . HIS 16 16 5895 1 . GLN 17 17 5895 1 . TYR 18 18 5895 1 . SER 19 19 5895 1 . GLY 20 20 5895 1 . ARG 21 21 5895 1 . GLU 22 22 5895 1 . GLY 23 23 5895 1 . ASP 24 24 5895 1 . LYS 25 25 5895 1 . HIS 26 26 5895 1 . LYS 27 27 5895 1 . LEU 28 28 5895 1 . LYS 29 29 5895 1 . LYS 30 30 5895 1 . SER 31 31 5895 1 . GLU 32 32 5895 1 . LEU 33 33 5895 1 . LYS 34 34 5895 1 . GLU 35 35 5895 1 . LEU 36 36 5895 1 . ILE 37 37 5895 1 . ASN 38 38 5895 1 . ASN 39 39 5895 1 . GLU 40 40 5895 1 . LEU 41 41 5895 1 . SER 42 42 5895 1 . HIS 43 43 5895 1 . PHE 44 44 5895 1 . LEU 45 45 5895 1 . GLU 46 46 5895 1 . GLU 47 47 5895 1 . ILE 48 48 5895 1 . LYS 49 49 5895 1 . GLU 50 50 5895 1 . GLN 51 51 5895 1 . GLU 52 52 5895 1 . VAL 53 53 5895 1 . VAL 54 54 5895 1 . ASP 55 55 5895 1 . LYS 56 56 5895 1 . VAL 57 57 5895 1 . MET 58 58 5895 1 . GLU 59 59 5895 1 . THR 60 60 5895 1 . LEU 61 61 5895 1 . ASP 62 62 5895 1 . GLU 63 63 5895 1 . ASP 64 64 5895 1 . GLY 65 65 5895 1 . ASP 66 66 5895 1 . GLY 67 67 5895 1 . GLU 68 68 5895 1 . CYS 69 69 5895 1 . ASP 70 70 5895 1 . PHE 71 71 5895 1 . GLN 72 72 5895 1 . GLU 73 73 5895 1 . PHE 74 74 5895 1 . MET 75 75 5895 1 . ALA 76 76 5895 1 . PHE 77 77 5895 1 . VAL 78 78 5895 1 . SER 79 79 5895 1 . MET 80 80 5895 1 . VAL 81 81 5895 1 . THR 82 82 5895 1 . THR 83 83 5895 1 . ALA 84 84 5895 1 . CYS 85 85 5895 1 . HIS 86 86 5895 1 . GLU 87 87 5895 1 . PHE 88 88 5895 1 . PHE 89 89 5895 1 . GLU 90 90 5895 1 . HIS 91 91 5895 1 . GLU 92 92 5895 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 5895 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CA _Entity.Nonpolymer_comp_label $chem_comp_CA _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . CA . 5895 2 stop_ save_ save_ZN _Entity.Sf_category entity _Entity.Sf_framecode ZN _Entity.Entry_ID 5895 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name ZN _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 no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID ZN _Entity.Nonpolymer_comp_label $chem_comp_ZN _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _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 . 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 . ZN . 5895 3 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 5895 _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 $S100B . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . . . . . . . . . 5895 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 5895 _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 $S100B . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli HMS174 . . . . . . . . . . . . plasmid . . pET11b . . . . . . 5895 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 5895 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Ca _Chem_comp.Formula_weight 40.078 _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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 09:45:10 2011 ; _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 [Ca+2] SMILES ACDLabs 10.04 5895 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 5895 CA [Ca++] SMILES CACTVS 3.341 5895 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5895 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 5895 CA InChI=1S/Ca/q+2 InChI InChI 1.03 5895 CA BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 5895 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 5895 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5895 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5895 CA stop_ save_ save_chem_comp_ZN _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ZN _Chem_comp.Entry_ID 5895 _Chem_comp.ID ZN _Chem_comp.Provenance . _Chem_comp.Name 'ZINC ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ZN _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ZN _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _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 . _Chem_comp.Formal_charge 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Zn _Chem_comp.Formula_weight 65.409 _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 . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 13 09:56:56 2011 ; _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 [Zn+2] SMILES ACDLabs 10.04 5895 ZN [Zn++] SMILES_CANONICAL CACTVS 3.341 5895 ZN [Zn++] SMILES CACTVS 3.341 5895 ZN [Zn+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5895 ZN [Zn+2] SMILES 'OpenEye OEToolkits' 1.5.0 5895 ZN InChI=1S/Zn/q+2 InChI InChI 1.03 5895 ZN PTFCDOFLOPIGGS-UHFFFAOYSA-N InChIKey InChI 1.03 5895 ZN 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 zinc 'SYSTEMATIC NAME' ACDLabs 10.04 5895 ZN 'zinc(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5895 ZN 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 ZN . ZN . . ZN . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 5895 ZN stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5895 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S100B [U-15N] . . 1 $S100B . . 3.0 . . mM . . . . 5895 1 2 CaCl2 . . . . . . . 10 . . mM . . . . 5895 1 3 'Zinc acetate' . . . . . . . 3 . . mM . . . . 5895 1 4 TES . . . . . . . 10 . . mM . . . . 5895 1 5 NaCl . . . . . . . 15 . . mM . . . . 5895 1 6 'Sodium azide' . . . . . . . 0.34 . . mM . . . . 5895 1 7 D2O . . . . . . . 10 . . % . . . . 5895 1 stop_ save_ save_Sample_2 _Sample.Sf_category sample _Sample.Sf_framecode Sample_2 _Sample.Entry_ID 5895 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 S100B '[U-13C; U-15N]' . . 1 $S100B . . 3.0 . . mM . . . . 5895 2 2 CaCl2 . . . . . . . 10 . . mM . . . . 5895 2 3 'Zinc acetate' . . . . . . . 3 . . mM . . . . 5895 2 4 TES . . . . . . . 10 . . mM . . . . 5895 2 5 NaCl . . . . . . . 15 . . mM . . . . 5895 2 6 'Sodium azide' . . . . . . . 0.34 . . mM . . . . 5895 2 7 D2O . . . . . . . 10 . . % . . . . 5895 2 stop_ save_ ####################### # Sample conditions # ####################### save_Conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Conditions_1 _Sample_condition_list.Entry_ID 5895 _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 7.2 0.1 n/a 5895 1 temperature 310 1 K 5895 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5895 _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_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5895 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DMX . 600 . . . 5895 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 5895 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N fast HSQC' . . . . . . . . . . . . . . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5895 1 2 '2D 1H-15N long range HSQC' . . . . . . . . . . . . . . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5895 1 3 '3D 15N-edited NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5895 1 4 '3D 15N-edited HOHAHA-HSQC' . . . . . . . . . . . . . . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5895 1 5 '3D 15N,15N-edited HMQC-NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5895 1 6 '3D HNHA' . . . . . . . . . . . . . . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5895 1 7 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5895 1 8 '3D HNCACB' . . . . . . . . . . . . . . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5895 1 9 '3D HNCA' . . . . . . . . . . . . . . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5895 1 10 '3D HNCO' . . . . . . . . . . . . . . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5895 1 11 '4D 13C,15N-edited NOESY-HSQC' . . . . . . . . . . . . . . . . 1 $Conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 5895 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5895 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N fast HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5895 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-15N long range HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5895 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-edited NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5895 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 15N-edited HOHAHA-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5895 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 15N,15N-edited HMQC-NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5895 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D HNHA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5895 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5895 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D HNCACB' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5895 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D HNCA' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5895 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5895 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '4D 13C,15N-edited NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5895 _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 TSP methyl . . . . ppm 0.0 external direct 1 external . . 1 $entry_citation . . 1 $entry_citation 5895 1 C 13 TSP methyl . . . . ppm 0.0 external indirect 0.25144953 external . . 1 $entry_citation . . 1 $entry_citation 5895 1 N 15 TSP methyl . . . . ppm 0.0 external indirect 0.10132909 external . . 1 $entry_citation . . 1 $entry_citation 5895 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_Chem_Shift_Set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode Chem_Shift_Set_1 _Assigned_chem_shift_list.Entry_ID 5895 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $Sample_1 . 5895 1 . . 2 $Sample_2 . 5895 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 C C 13 176 . . . . . . . . . . . 5895 1 2 . 1 1 1 1 MET CA C 13 54.91 . . . . . . . . . . . 5895 1 3 . 1 1 2 2 SER H H 1 9.866 . . . . . . . . . . . 5895 1 4 . 1 1 2 2 SER HA H 1 4.66 . . . . . . . . . . . 5895 1 5 . 1 1 2 2 SER HB2 H 1 2.97 . . . . . . . . . . . 5895 1 6 . 1 1 2 2 SER HB3 H 1 4.89 . . . . . . . . . . . 5895 1 7 . 1 1 2 2 SER C C 13 174.57 . . . . . . . . . . . 5895 1 8 . 1 1 2 2 SER CA C 13 57.61 . . . . . . . . . . . 5895 1 9 . 1 1 2 2 SER CB C 13 65.5 . . . . . . . . . . . 5895 1 10 . 1 1 2 2 SER N N 15 122.552 . . . . . . . . . . . 5895 1 11 . 1 1 3 3 GLU H H 1 9.16 . . . . . . . . . . . 5895 1 12 . 1 1 3 3 GLU HA H 1 4.14 . . . . . . . . . . . 5895 1 13 . 1 1 3 3 GLU HB2 H 1 2.17 . . . . . . . . . . . 5895 1 14 . 1 1 3 3 GLU HB3 H 1 2.17 . . . . . . . . . . . 5895 1 15 . 1 1 3 3 GLU HG2 H 1 2.5 . . . . . . . . . . . 5895 1 16 . 1 1 3 3 GLU HG3 H 1 2.5 . . . . . . . . . . . 5895 1 17 . 1 1 3 3 GLU C C 13 179.75 . . . . . . . . . . . 5895 1 18 . 1 1 3 3 GLU CA C 13 59.93 . . . . . . . . . . . 5895 1 19 . 1 1 3 3 GLU CB C 13 29.17 . . . . . . . . . . . 5895 1 20 . 1 1 3 3 GLU N N 15 120.432 . . . . . . . . . . . 5895 1 21 . 1 1 4 4 LEU H H 1 8.747 . . . . . . . . . . . 5895 1 22 . 1 1 4 4 LEU HA H 1 4.17 . . . . . . . . . . . 5895 1 23 . 1 1 4 4 LEU HB2 H 1 1.8 . . . . . . . . . . . 5895 1 24 . 1 1 4 4 LEU HB3 H 1 2.08 . . . . . . . . . . . 5895 1 25 . 1 1 4 4 LEU HG H 1 1.79 . . . . . . . . . . . 5895 1 26 . 1 1 4 4 LEU HD11 H 1 1.28 . . . . . . . . . . . 5895 1 27 . 1 1 4 4 LEU HD12 H 1 1.28 . . . . . . . . . . . 5895 1 28 . 1 1 4 4 LEU HD13 H 1 1.28 . . . . . . . . . . . 5895 1 29 . 1 1 4 4 LEU HD21 H 1 1.05 . . . . . . . . . . . 5895 1 30 . 1 1 4 4 LEU HD22 H 1 1.05 . . . . . . . . . . . 5895 1 31 . 1 1 4 4 LEU HD23 H 1 1.05 . . . . . . . . . . . 5895 1 32 . 1 1 4 4 LEU C C 13 177.79 . . . . . . . . . . . 5895 1 33 . 1 1 4 4 LEU CA C 13 58.05 . . . . . . . . . . . 5895 1 34 . 1 1 4 4 LEU CB C 13 42.41 . . . . . . . . . . . 5895 1 35 . 1 1 4 4 LEU N N 15 121.854 . . . . . . . . . . . 5895 1 36 . 1 1 5 5 GLU H H 1 8.195 . . . . . . . . . . . 5895 1 37 . 1 1 5 5 GLU HA H 1 3.95 . . . . . . . . . . . 5895 1 38 . 1 1 5 5 GLU HB2 H 1 1.61 . . . . . . . . . . . 5895 1 39 . 1 1 5 5 GLU HB3 H 1 1.61 . . . . . . . . . . . 5895 1 40 . 1 1 5 5 GLU HG2 H 1 2.22 . . . . . . . . . . . 5895 1 41 . 1 1 5 5 GLU HG3 H 1 2.22 . . . . . . . . . . . 5895 1 42 . 1 1 5 5 GLU C C 13 179.04 . . . . . . . . . . . 5895 1 43 . 1 1 5 5 GLU CA C 13 59.84 . . . . . . . . . . . 5895 1 44 . 1 1 5 5 GLU CB C 13 29.76 . . . . . . . . . . . 5895 1 45 . 1 1 5 5 GLU N N 15 120.411 . . . . . . . . . . . 5895 1 46 . 1 1 6 6 LYS H H 1 8.683 . . . . . . . . . . . 5895 1 47 . 1 1 6 6 LYS HA H 1 3.91 . . . . . . . . . . . 5895 1 48 . 1 1 6 6 LYS HB2 H 1 1.85 . . . . . . . . . . . 5895 1 49 . 1 1 6 6 LYS HB3 H 1 1.85 . . . . . . . . . . . 5895 1 50 . 1 1 6 6 LYS HG2 H 1 1.42 . . . . . . . . . . . 5895 1 51 . 1 1 6 6 LYS HG3 H 1 1.42 . . . . . . . . . . . 5895 1 52 . 1 1 6 6 LYS HD2 H 1 1.66 . . . . . . . . . . . 5895 1 53 . 1 1 6 6 LYS HD3 H 1 1.66 . . . . . . . . . . . 5895 1 54 . 1 1 6 6 LYS HE2 H 1 2.92 . . . . . . . . . . . 5895 1 55 . 1 1 6 6 LYS HE3 H 1 2.92 . . . . . . . . . . . 5895 1 56 . 1 1 6 6 LYS C C 13 179.75 . . . . . . . . . . . 5895 1 57 . 1 1 6 6 LYS CA C 13 60.2 . . . . . . . . . . . 5895 1 58 . 1 1 6 6 LYS CB C 13 32.82 . . . . . . . . . . . 5895 1 59 . 1 1 6 6 LYS N N 15 117.506 . . . . . . . . . . . 5895 1 60 . 1 1 7 7 ALA H H 1 8.034 . . . . . . . . . . . 5895 1 61 . 1 1 7 7 ALA HA H 1 4.25 . . . . . . . . . . . 5895 1 62 . 1 1 7 7 ALA HB1 H 1 1.7 . . . . . . . . . . . 5895 1 63 . 1 1 7 7 ALA HB2 H 1 1.7 . . . . . . . . . . . 5895 1 64 . 1 1 7 7 ALA HB3 H 1 1.7 . . . . . . . . . . . 5895 1 65 . 1 1 7 7 ALA C C 13 178.86 . . . . . . . . . . . 5895 1 66 . 1 1 7 7 ALA CA C 13 55.2 . . . . . . . . . . . 5895 1 67 . 1 1 7 7 ALA CB C 13 18.27 . . . . . . . . . . . 5895 1 68 . 1 1 7 7 ALA N N 15 124.278 . . . . . . . . . . . 5895 1 69 . 1 1 8 8 MET H H 1 8.015 . . . . . . . . . . . 5895 1 70 . 1 1 8 8 MET HA H 1 3.91 . . . . . . . . . . . 5895 1 71 . 1 1 8 8 MET HB2 H 1 2.15 . . . . . . . . . . . 5895 1 72 . 1 1 8 8 MET HB3 H 1 2.5 . . . . . . . . . . . 5895 1 73 . 1 1 8 8 MET HG2 H 1 2.5 . . . . . . . . . . . 5895 1 74 . 1 1 8 8 MET HG3 H 1 3.67 . . . . . . . . . . . 5895 1 75 . 1 1 8 8 MET HE1 H 1 0.77 . . . . . . . . . . . 5895 1 76 . 1 1 8 8 MET HE2 H 1 0.77 . . . . . . . . . . . 5895 1 77 . 1 1 8 8 MET HE3 H 1 0.77 . . . . . . . . . . . 5895 1 78 . 1 1 8 8 MET C C 13 178.32 . . . . . . . . . . . 5895 1 79 . 1 1 8 8 MET CA C 13 60.82 . . . . . . . . . . . 5895 1 80 . 1 1 8 8 MET CB C 13 33.27 . . . . . . . . . . . 5895 1 81 . 1 1 8 8 MET N N 15 117.49 . . . . . . . . . . . 5895 1 82 . 1 1 9 9 VAL H H 1 8.07 . . . . . . . . . . . 5895 1 83 . 1 1 9 9 VAL HA H 1 3.63 . . . . . . . . . . . 5895 1 84 . 1 1 9 9 VAL HB H 1 2.17 . . . . . . . . . . . 5895 1 85 . 1 1 9 9 VAL HG11 H 1 1 . . . . . . . . . . . 5895 1 86 . 1 1 9 9 VAL HG12 H 1 1 . . . . . . . . . . . 5895 1 87 . 1 1 9 9 VAL HG13 H 1 1 . . . . . . . . . . . 5895 1 88 . 1 1 9 9 VAL HG21 H 1 1.24 . . . . . . . . . . . 5895 1 89 . 1 1 9 9 VAL HG22 H 1 1.24 . . . . . . . . . . . 5895 1 90 . 1 1 9 9 VAL HG23 H 1 1.24 . . . . . . . . . . . 5895 1 91 . 1 1 9 9 VAL C C 13 177.79 . . . . . . . . . . . 5895 1 92 . 1 1 9 9 VAL CA C 13 67.07 . . . . . . . . . . . 5895 1 93 . 1 1 9 9 VAL CB C 13 31.75 . . . . . . . . . . . 5895 1 94 . 1 1 9 9 VAL N N 15 117.753 . . . . . . . . . . . 5895 1 95 . 1 1 10 10 ALA H H 1 8.141 . . . . . . . . . . . 5895 1 96 . 1 1 10 10 ALA HA H 1 4.33 . . . . . . . . . . . 5895 1 97 . 1 1 10 10 ALA HB1 H 1 1.61 . . . . . . . . . . . 5895 1 98 . 1 1 10 10 ALA HB2 H 1 1.61 . . . . . . . . . . . 5895 1 99 . 1 1 10 10 ALA HB3 H 1 1.61 . . . . . . . . . . . 5895 1 100 . 1 1 10 10 ALA C C 13 180.29 . . . . . . . . . . . 5895 1 101 . 1 1 10 10 ALA CA C 13 55.55 . . . . . . . . . . . 5895 1 102 . 1 1 10 10 ALA CB C 13 18.51 . . . . . . . . . . . 5895 1 103 . 1 1 10 10 ALA N N 15 123.468 . . . . . . . . . . . 5895 1 104 . 1 1 11 11 LEU H H 1 7.98 . . . . . . . . . . . 5895 1 105 . 1 1 11 11 LEU HA H 1 4.08 . . . . . . . . . . . 5895 1 106 . 1 1 11 11 LEU C C 13 178.68 . . . . . . . . . . . 5895 1 107 . 1 1 11 11 LEU CA C 13 58.68 . . . . . . . . . . . 5895 1 108 . 1 1 11 11 LEU CB C 13 42.18 . . . . . . . . . . . 5895 1 109 . 1 1 11 11 LEU N N 15 117.48 . . . . . . . . . . . 5895 1 110 . 1 1 12 12 ILE H H 1 7.42 . . . . . . . . . . . 5895 1 111 . 1 1 12 12 ILE HA H 1 3.44 . . . . . . . . . . . 5895 1 112 . 1 1 12 12 ILE HB H 1 2.01 . . . . . . . . . . . 5895 1 113 . 1 1 12 12 ILE C C 13 178.32 . . . . . . . . . . . 5895 1 114 . 1 1 12 12 ILE CA C 13 65.91 . . . . . . . . . . . 5895 1 115 . 1 1 12 12 ILE CB C 13 38.545 . . . . . . . . . . . 5895 1 116 . 1 1 12 12 ILE N N 15 118.589 . . . . . . . . . . . 5895 1 117 . 1 1 13 13 ASP H H 1 8.97 . . . . . . . . . . . 5895 1 118 . 1 1 13 13 ASP HA H 1 4.55 . . . . . . . . . . . 5895 1 119 . 1 1 13 13 ASP HB2 H 1 2.83 . . . . . . . . . . . 5895 1 120 . 1 1 13 13 ASP HB3 H 1 2.83 . . . . . . . . . . . 5895 1 121 . 1 1 13 13 ASP C C 13 179.93 . . . . . . . . . . . 5895 1 122 . 1 1 13 13 ASP CA C 13 57.96 . . . . . . . . . . . 5895 1 123 . 1 1 13 13 ASP CB C 13 40.77 . . . . . . . . . . . 5895 1 124 . 1 1 13 13 ASP N N 15 122.34 . . . . . . . . . . . 5895 1 125 . 1 1 14 14 VAL H H 1 8.844 . . . . . . . . . . . 5895 1 126 . 1 1 14 14 VAL HA H 1 4.05 . . . . . . . . . . . 5895 1 127 . 1 1 14 14 VAL HB H 1 2.31 . . . . . . . . . . . 5895 1 128 . 1 1 14 14 VAL C C 13 177.25 . . . . . . . . . . . 5895 1 129 . 1 1 14 14 VAL CA C 13 66.36 . . . . . . . . . . . 5895 1 130 . 1 1 14 14 VAL CB C 13 31.16 . . . . . . . . . . . 5895 1 131 . 1 1 14 14 VAL N N 15 121.659 . . . . . . . . . . . 5895 1 132 . 1 1 15 15 PHE H H 1 7.681 . . . . . . . . . . . 5895 1 133 . 1 1 15 15 PHE HA H 1 3.44 . . . . . . . . . . . 5895 1 134 . 1 1 15 15 PHE HB2 H 1 2.64 . . . . . . . . . . . 5895 1 135 . 1 1 15 15 PHE HB3 H 1 3.02 . . . . . . . . . . . 5895 1 136 . 1 1 15 15 PHE C C 13 177.97 . . . . . . . . . . . 5895 1 137 . 1 1 15 15 PHE CA C 13 62.875 . . . . . . . . . . . 5895 1 138 . 1 1 15 15 PHE CB C 13 38.78 . . . . . . . . . . . 5895 1 139 . 1 1 15 15 PHE N N 15 120.571 . . . . . . . . . . . 5895 1 140 . 1 1 16 16 HIS H H 1 8.298 . . . . . . . . . . . 5895 1 141 . 1 1 16 16 HIS HA H 1 4.47 . . . . . . . . . . . 5895 1 142 . 1 1 16 16 HIS C C 13 178.15 . . . . . . . . . . . 5895 1 143 . 1 1 16 16 HIS N N 15 117.463 . . . . . . . . . . . 5895 1 144 . 1 1 17 17 GLN H H 1 8.397 . . . . . . . . . . . 5895 1 145 . 1 1 17 17 GLN HA H 1 3.91 . . . . . . . . . . . 5895 1 146 . 1 1 17 17 GLN HB2 H 1 2.03 . . . . . . . . . . . 5895 1 147 . 1 1 17 17 GLN HB3 H 1 2.27 . . . . . . . . . . . 5895 1 148 . 1 1 17 17 GLN HG2 H 1 2.03 . . . . . . . . . . . 5895 1 149 . 1 1 17 17 GLN HG3 H 1 2.27 . . . . . . . . . . . 5895 1 150 . 1 1 17 17 GLN HE21 H 1 7.097 . . . . . . . . . . . 5895 1 151 . 1 1 17 17 GLN HE22 H 1 6.785 . . . . . . . . . . . 5895 1 152 . 1 1 17 17 GLN C C 13 177.97 . . . . . . . . . . . 5895 1 153 . 1 1 17 17 GLN CA C 13 58.59 . . . . . . . . . . . 5895 1 154 . 1 1 17 17 GLN CB C 13 28.35 . . . . . . . . . . . 5895 1 155 . 1 1 17 17 GLN N N 15 121.333 . . . . . . . . . . . 5895 1 156 . 1 1 17 17 GLN NE2 N 15 110.892 . . . . . . . . . . . 5895 1 157 . 1 1 18 18 TYR H H 1 7.337 . . . . . . . . . . . 5895 1 158 . 1 1 18 18 TYR HA H 1 4.05 . . . . . . . . . . . 5895 1 159 . 1 1 18 18 TYR HB2 H 1 2.41 . . . . . . . . . . . 5895 1 160 . 1 1 18 18 TYR HB3 H 1 2.64 . . . . . . . . . . . 5895 1 161 . 1 1 18 18 TYR C C 13 176.18 . . . . . . . . . . . 5895 1 162 . 1 1 18 18 TYR CA C 13 61.27 . . . . . . . . . . . 5895 1 163 . 1 1 18 18 TYR CB C 13 40.185 . . . . . . . . . . . 5895 1 164 . 1 1 18 18 TYR N N 15 115.778 . . . . . . . . . . . 5895 1 165 . 1 1 19 19 SER H H 1 8.669 . . . . . . . . . . . 5895 1 166 . 1 1 19 19 SER HA H 1 3.58 . . . . . . . . . . . 5895 1 167 . 1 1 19 19 SER HB3 H 1 3.11 . . . . . . . . . . . 5895 1 168 . 1 1 19 19 SER C C 13 177.79 . . . . . . . . . . . 5895 1 169 . 1 1 19 19 SER CA C 13 61.89 . . . . . . . . . . . 5895 1 170 . 1 1 19 19 SER N N 15 115.457 . . . . . . . . . . . 5895 1 171 . 1 1 20 20 GLY H H 1 7.481 . . . . . . . . . . . 5895 1 172 . 1 1 20 20 GLY HA2 H 1 3.86 . . . . . . . . . . . 5895 1 173 . 1 1 20 20 GLY HA3 H 1 4.1 . . . . . . . . . . . 5895 1 174 . 1 1 20 20 GLY C C 13 173.5 . . . . . . . . . . . 5895 1 175 . 1 1 20 20 GLY CA C 13 45.73 . . . . . . . . . . . 5895 1 176 . 1 1 20 20 GLY N N 15 110.103 . . . . . . . . . . . 5895 1 177 . 1 1 21 21 ARG H H 1 7.016 . . . . . . . . . . . 5895 1 178 . 1 1 21 21 ARG HA H 1 3.95 . . . . . . . . . . . 5895 1 179 . 1 1 21 21 ARG HB2 H 1 1.99 . . . . . . . . . . . 5895 1 180 . 1 1 21 21 ARG HB3 H 1 2.17 . . . . . . . . . . . 5895 1 181 . 1 1 21 21 ARG HG2 H 1 1.61 . . . . . . . . . . . 5895 1 182 . 1 1 21 21 ARG HG3 H 1 1.8 . . . . . . . . . . . 5895 1 183 . 1 1 21 21 ARG HD2 H 1 3.25 . . . . . . . . . . . 5895 1 184 . 1 1 21 21 ARG HD3 H 1 3.25 . . . . . . . . . . . 5895 1 185 . 1 1 21 21 ARG C C 13 177.43 . . . . . . . . . . . 5895 1 186 . 1 1 21 21 ARG CA C 13 59.75 . . . . . . . . . . . 5895 1 187 . 1 1 21 21 ARG CB C 13 31.045 . . . . . . . . . . . 5895 1 188 . 1 1 21 21 ARG N N 15 121.414 . . . . . . . . . . . 5895 1 189 . 1 1 22 22 GLU H H 1 9.401 . . . . . . . . . . . 5895 1 190 . 1 1 22 22 GLU HA H 1 4.63 . . . . . . . . . . . 5895 1 191 . 1 1 22 22 GLU CA C 13 54.75 . . . . . . . . . . . 5895 1 192 . 1 1 22 22 GLU CB C 13 35.38 . . . . . . . . . . . 5895 1 193 . 1 1 22 22 GLU N N 15 116.595 . . . . . . . . . . . 5895 1 194 . 1 1 25 25 LYS C C 13 175.82 . . . . . . . . . . . 5895 1 195 . 1 1 26 26 HIS H H 1 9.22 . . . . . . . . . . . 5895 1 196 . 1 1 26 26 HIS HA H 1 4.98 . . . . . . . . . . . 5895 1 197 . 1 1 26 26 HIS C C 13 173.5 . . . . . . . . . . . 5895 1 198 . 1 1 26 26 HIS CA C 13 54.21 . . . . . . . . . . . 5895 1 199 . 1 1 26 26 HIS CB C 13 32.17 . . . . . . . . . . . 5895 1 200 . 1 1 26 26 HIS N N 15 119.82 . . . . . . . . . . . 5895 1 201 . 1 1 27 27 LYS H H 1 7.037 . . . . . . . . . . . 5895 1 202 . 1 1 27 27 LYS HA H 1 4.99 . . . . . . . . . . . 5895 1 203 . 1 1 27 27 LYS C C 13 174.93 . . . . . . . . . . . 5895 1 204 . 1 1 27 27 LYS CA C 13 55.55 . . . . . . . . . . . 5895 1 205 . 1 1 27 27 LYS CB C 13 39.25 . . . . . . . . . . . 5895 1 206 . 1 1 27 27 LYS N N 15 114.63 . . . . . . . . . . . 5895 1 207 . 1 1 28 28 LEU H H 1 9.48 . . . . . . . . . . . 5895 1 208 . 1 1 28 28 LEU HA H 1 5.08 . . . . . . . . . . . 5895 1 209 . 1 1 28 28 LEU C C 13 175.82 . . . . . . . . . . . 5895 1 210 . 1 1 28 28 LEU CA C 13 52.785 . . . . . . . . . . . 5895 1 211 . 1 1 28 28 LEU CB C 13 43.655 . . . . . . . . . . . 5895 1 212 . 1 1 28 28 LEU N N 15 126.438 . . . . . . . . . . . 5895 1 213 . 1 1 29 29 LYS H H 1 9.777 . . . . . . . . . . . 5895 1 214 . 1 1 29 29 LYS HA H 1 4.66 . . . . . . . . . . . 5895 1 215 . 1 1 29 29 LYS HB2 H 1 1.94 . . . . . . . . . . . 5895 1 216 . 1 1 29 29 LYS HB3 H 1 1.94 . . . . . . . . . . . 5895 1 217 . 1 1 29 29 LYS HG2 H 1 1.56 . . . . . . . . . . . 5895 1 218 . 1 1 29 29 LYS HG3 H 1 1.56 . . . . . . . . . . . 5895 1 219 . 1 1 29 29 LYS C C 13 177.79 . . . . . . . . . . . 5895 1 220 . 1 1 29 29 LYS CA C 13 55.2 . . . . . . . . . . . 5895 1 221 . 1 1 29 29 LYS CB C 13 32.92 . . . . . . . . . . . 5895 1 222 . 1 1 29 29 LYS N N 15 125 . . . . . . . . . . . 5895 1 223 . 1 1 30 30 LYS H H 1 9.032 . . . . . . . . . . . 5895 1 224 . 1 1 30 30 LYS HA H 1 3.67 . . . . . . . . . . . 5895 1 225 . 1 1 30 30 LYS C C 13 177.79 . . . . . . . . . . . 5895 1 226 . 1 1 30 30 LYS CA C 13 62.52 . . . . . . . . . . . 5895 1 227 . 1 1 30 30 LYS CB C 13 32.105 . . . . . . . . . . . 5895 1 228 . 1 1 30 30 LYS N N 15 122.313 . . . . . . . . . . . 5895 1 229 . 1 1 31 31 SER H H 1 8.07 . . . . . . . . . . . 5895 1 230 . 1 1 31 31 SER HA H 1 4.1 . . . . . . . . . . . 5895 1 231 . 1 1 31 31 SER C C 13 177.25 . . . . . . . . . . . 5895 1 232 . 1 1 31 31 SER CA C 13 61.09 . . . . . . . . . . . 5895 1 233 . 1 1 31 31 SER N N 15 111.44 . . . . . . . . . . . 5895 1 234 . 1 1 32 32 GLU H H 1 6.587 . . . . . . . . . . . 5895 1 235 . 1 1 32 32 GLU HA H 1 4.24 . . . . . . . . . . . 5895 1 236 . 1 1 32 32 GLU HB2 H 1 2.05 . . . . . . . . . . . 5895 1 237 . 1 1 32 32 GLU HB3 H 1 2.31 . . . . . . . . . . . 5895 1 238 . 1 1 32 32 GLU HG2 H 1 2.31 . . . . . . . . . . . 5895 1 239 . 1 1 32 32 GLU HG3 H 1 2.44 . . . . . . . . . . . 5895 1 240 . 1 1 32 32 GLU C C 13 177.97 . . . . . . . . . . . 5895 1 241 . 1 1 32 32 GLU CA C 13 58.77 . . . . . . . . . . . 5895 1 242 . 1 1 32 32 GLU N N 15 123.971 . . . . . . . . . . . 5895 1 243 . 1 1 33 33 LEU H H 1 8.404 . . . . . . . . . . . 5895 1 244 . 1 1 33 33 LEU HA H 1 3.91 . . . . . . . . . . . 5895 1 245 . 1 1 33 33 LEU C C 13 177.43 . . . . . . . . . . . 5895 1 246 . 1 1 33 33 LEU CA C 13 57.61 . . . . . . . . . . . 5895 1 247 . 1 1 33 33 LEU CB C 13 42.06 . . . . . . . . . . . 5895 1 248 . 1 1 33 33 LEU N N 15 120.55 . . . . . . . . . . . 5895 1 249 . 1 1 34 34 LYS H H 1 8.309 . . . . . . . . . . . 5895 1 250 . 1 1 34 34 LYS HA H 1 3.63 . . . . . . . . . . . 5895 1 251 . 1 1 34 34 LYS C C 13 177.25 . . . . . . . . . . . 5895 1 252 . 1 1 34 34 LYS CA C 13 60.29 . . . . . . . . . . . 5895 1 253 . 1 1 34 34 LYS CB C 13 32.57 . . . . . . . . . . . 5895 1 254 . 1 1 34 34 LYS N N 15 118.792 . . . . . . . . . . . 5895 1 255 . 1 1 35 35 GLU H H 1 7.318 . . . . . . . . . . . 5895 1 256 . 1 1 35 35 GLU HA H 1 4 . . . . . . . . . . . 5895 1 257 . 1 1 35 35 GLU HB2 H 1 2.27 . . . . . . . . . . . 5895 1 258 . 1 1 35 35 GLU HB3 H 1 2.27 . . . . . . . . . . . 5895 1 259 . 1 1 35 35 GLU HG2 H 1 2.55 . . . . . . . . . . . 5895 1 260 . 1 1 35 35 GLU HG3 H 1 2.5 . . . . . . . . . . . 5895 1 261 . 1 1 35 35 GLU C C 13 177.97 . . . . . . . . . . . 5895 1 262 . 1 1 35 35 GLU CA C 13 59.3 . . . . . . . . . . . 5895 1 263 . 1 1 35 35 GLU CB C 13 29.29 . . . . . . . . . . . 5895 1 264 . 1 1 35 35 GLU N N 15 117.072 . . . . . . . . . . . 5895 1 265 . 1 1 36 36 LEU H H 1 7.932 . . . . . . . . . . . 5895 1 266 . 1 1 36 36 LEU HA H 1 2.64 . . . . . . . . . . . 5895 1 267 . 1 1 36 36 LEU HB2 H 1 0.95 . . . . . . . . . . . 5895 1 268 . 1 1 36 36 LEU HB3 H 1 1.56 . . . . . . . . . . . 5895 1 269 . 1 1 36 36 LEU C C 13 179.22 . . . . . . . . . . . 5895 1 270 . 1 1 36 36 LEU CA C 13 59.57 . . . . . . . . . . . 5895 1 271 . 1 1 36 36 LEU CB C 13 41.94 . . . . . . . . . . . 5895 1 272 . 1 1 36 36 LEU N N 15 123.755 . . . . . . . . . . . 5895 1 273 . 1 1 37 37 ILE H H 1 8.335 . . . . . . . . . . . 5895 1 274 . 1 1 37 37 ILE HA H 1 3.44 . . . . . . . . . . . 5895 1 275 . 1 1 37 37 ILE C C 13 178.32 . . . . . . . . . . . 5895 1 276 . 1 1 37 37 ILE CA C 13 66.18 . . . . . . . . . . . 5895 1 277 . 1 1 37 37 ILE CB C 13 38.545 . . . . . . . . . . . 5895 1 278 . 1 1 37 37 ILE N N 15 121.435 . . . . . . . . . . . 5895 1 279 . 1 1 38 38 ASN H H 1 8.278 . . . . . . . . . . . 5895 1 280 . 1 1 38 38 ASN HA H 1 4.52 . . . . . . . . . . . 5895 1 281 . 1 1 38 38 ASN HB2 H 1 2.78 . . . . . . . . . . . 5895 1 282 . 1 1 38 38 ASN HB3 H 1 2.78 . . . . . . . . . . . 5895 1 283 . 1 1 38 38 ASN HD21 H 1 7.436 . . . . . . . . . . . 5895 1 284 . 1 1 38 38 ASN HD22 H 1 7.029 . . . . . . . . . . . 5895 1 285 . 1 1 38 38 ASN C C 13 177.43 . . . . . . . . . . . 5895 1 286 . 1 1 38 38 ASN CA C 13 54.93 . . . . . . . . . . . 5895 1 287 . 1 1 38 38 ASN CB C 13 37.32 . . . . . . . . . . . 5895 1 288 . 1 1 38 38 ASN N N 15 117.963 . . . . . . . . . . . 5895 1 289 . 1 1 38 38 ASN ND2 N 15 107.571 . . . . . . . . . . . 5895 1 290 . 1 1 39 39 ASN H H 1 8.219 . . . . . . . . . . . 5895 1 291 . 1 1 39 39 ASN HA H 1 4.8 . . . . . . . . . . . 5895 1 292 . 1 1 39 39 ASN HD21 H 1 7.939 . . . . . . . . . . . 5895 1 293 . 1 1 39 39 ASN HD22 H 1 7.107 . . . . . . . . . . . 5895 1 294 . 1 1 39 39 ASN C C 13 176.9 . . . . . . . . . . . 5895 1 295 . 1 1 39 39 ASN CA C 13 55.02 . . . . . . . . . . . 5895 1 296 . 1 1 39 39 ASN CB C 13 40.54 . . . . . . . . . . . 5895 1 297 . 1 1 39 39 ASN N N 15 114.889 . . . . . . . . . . . 5895 1 298 . 1 1 39 39 ASN ND2 N 15 113.723 . . . . . . . . . . . 5895 1 299 . 1 1 40 40 GLU H H 1 8.486 . . . . . . . . . . . 5895 1 300 . 1 1 40 40 GLU HA H 1 5.03 . . . . . . . . . . . 5895 1 301 . 1 1 40 40 GLU HB2 H 1 1.89 . . . . . . . . . . . 5895 1 302 . 1 1 40 40 GLU HB3 H 1 2.52 . . . . . . . . . . . 5895 1 303 . 1 1 40 40 GLU C C 13 178.15 . . . . . . . . . . . 5895 1 304 . 1 1 40 40 GLU CA C 13 55.02 . . . . . . . . . . . 5895 1 305 . 1 1 40 40 GLU CB C 13 30.93 . . . . . . . . . . . 5895 1 306 . 1 1 40 40 GLU N N 15 114.094 . . . . . . . . . . . 5895 1 307 . 1 1 41 41 LEU H H 1 7.531 . . . . . . . . . . . 5895 1 308 . 1 1 41 41 LEU HA H 1 5.31 . . . . . . . . . . . 5895 1 309 . 1 1 41 41 LEU HB2 H 1 1.99 . . . . . . . . . . . 5895 1 310 . 1 1 41 41 LEU HB3 H 1 1.99 . . . . . . . . . . . 5895 1 311 . 1 1 41 41 LEU C C 13 177.43 . . . . . . . . . . . 5895 1 312 . 1 1 41 41 LEU CA C 13 53.86 . . . . . . . . . . . 5895 1 313 . 1 1 41 41 LEU CB C 13 42.41 . . . . . . . . . . . 5895 1 314 . 1 1 41 41 LEU N N 15 120.745 . . . . . . . . . . . 5895 1 315 . 1 1 42 42 SER H H 1 7.423 . . . . . . . . . . . 5895 1 316 . 1 1 42 42 SER HA H 1 4.42 . . . . . . . . . . . 5895 1 317 . 1 1 42 42 SER HB2 H 1 3.81 . . . . . . . . . . . 5895 1 318 . 1 1 42 42 SER HB3 H 1 3.81 . . . . . . . . . . . 5895 1 319 . 1 1 42 42 SER C C 13 175.82 . . . . . . . . . . . 5895 1 320 . 1 1 42 42 SER CA C 13 60.64 . . . . . . . . . . . 5895 1 321 . 1 1 42 42 SER CB C 13 63.745 . . . . . . . . . . . 5895 1 322 . 1 1 42 42 SER N N 15 114.706 . . . . . . . . . . . 5895 1 323 . 1 1 43 43 HIS H H 1 9.829 . . . . . . . . . . . 5895 1 324 . 1 1 43 43 HIS HA H 1 4.61 . . . . . . . . . . . 5895 1 325 . 1 1 43 43 HIS HB2 H 1 2.76 . . . . . . . . . . . 5895 1 326 . 1 1 43 43 HIS HB3 H 1 3.18 . . . . . . . . . . . 5895 1 327 . 1 1 43 43 HIS C C 13 176.18 . . . . . . . . . . . 5895 1 328 . 1 1 43 43 HIS CA C 13 58.5 . . . . . . . . . . . 5895 1 329 . 1 1 43 43 HIS CB C 13 28.35 . . . . . . . . . . . 5895 1 330 . 1 1 43 43 HIS N N 15 121.719 . . . . . . . . . . . 5895 1 331 . 1 1 44 44 PHE H H 1 7.684 . . . . . . . . . . . 5895 1 332 . 1 1 44 44 PHE HA H 1 4.89 . . . . . . . . . . . 5895 1 333 . 1 1 44 44 PHE HB2 H 1 2.8 . . . . . . . . . . . 5895 1 334 . 1 1 44 44 PHE HB3 H 1 3.25 . . . . . . . . . . . 5895 1 335 . 1 1 44 44 PHE C C 13 175.29 . . . . . . . . . . . 5895 1 336 . 1 1 44 44 PHE CA C 13 56.36 . . . . . . . . . . . 5895 1 337 . 1 1 44 44 PHE CB C 13 40.42 . . . . . . . . . . . 5895 1 338 . 1 1 44 44 PHE N N 15 118.818 . . . . . . . . . . . 5895 1 339 . 1 1 45 45 LEU H H 1 8.363 . . . . . . . . . . . 5895 1 340 . 1 1 45 45 LEU HA H 1 4.66 . . . . . . . . . . . 5895 1 341 . 1 1 45 45 LEU HB2 H 1 1.61 . . . . . . . . . . . 5895 1 342 . 1 1 45 45 LEU HB3 H 1 1.61 . . . . . . . . . . . 5895 1 343 . 1 1 45 45 LEU C C 13 176.36 . . . . . . . . . . . 5895 1 344 . 1 1 45 45 LEU CA C 13 54.3 . . . . . . . . . . . 5895 1 345 . 1 1 45 45 LEU CB C 13 44.285 . . . . . . . . . . . 5895 1 346 . 1 1 45 45 LEU N N 15 120.738 . . . . . . . . . . . 5895 1 347 . 1 1 46 46 GLU H H 1 7.954 . . . . . . . . . . . 5895 1 348 . 1 1 46 46 GLU HA H 1 4.05 . . . . . . . . . . . 5895 1 349 . 1 1 46 46 GLU HB2 H 1 1.94 . . . . . . . . . . . 5895 1 350 . 1 1 46 46 GLU HB3 H 1 1.94 . . . . . . . . . . . 5895 1 351 . 1 1 46 46 GLU HG2 H 1 2.31 . . . . . . . . . . . 5895 1 352 . 1 1 46 46 GLU HG3 H 1 2.31 . . . . . . . . . . . 5895 1 353 . 1 1 46 46 GLU C C 13 175.82 . . . . . . . . . . . 5895 1 354 . 1 1 46 46 GLU CA C 13 56.8 . . . . . . . . . . . 5895 1 355 . 1 1 46 46 GLU CB C 13 30.46 . . . . . . . . . . . 5895 1 356 . 1 1 46 46 GLU N N 15 121.278 . . . . . . . . . . . 5895 1 357 . 1 1 47 47 GLU H H 1 8.056 . . . . . . . . . . . 5895 1 358 . 1 1 47 47 GLU HA H 1 4.05 . . . . . . . . . . . 5895 1 359 . 1 1 47 47 GLU C C 13 177.25 . . . . . . . . . . . 5895 1 360 . 1 1 47 47 GLU CA C 13 56.8 . . . . . . . . . . . 5895 1 361 . 1 1 47 47 GLU CB C 13 30.46 . . . . . . . . . . . 5895 1 362 . 1 1 47 47 GLU N N 15 122.339 . . . . . . . . . . . 5895 1 363 . 1 1 48 48 ILE H H 1 9.4 . . . . . . . . . . . 5895 1 364 . 1 1 48 48 ILE HA H 1 4.06 . . . . . . . . . . . 5895 1 365 . 1 1 48 48 ILE C C 13 176.18 . . . . . . . . . . . 5895 1 366 . 1 1 48 48 ILE CA C 13 62.005 . . . . . . . . . . . 5895 1 367 . 1 1 48 48 ILE N N 15 125.74 . . . . . . . . . . . 5895 1 368 . 1 1 49 49 LYS H H 1 8.755 . . . . . . . . . . . 5895 1 369 . 1 1 49 49 LYS HA H 1 4.42 . . . . . . . . . . . 5895 1 370 . 1 1 49 49 LYS C C 13 176.36 . . . . . . . . . . . 5895 1 371 . 1 1 49 49 LYS CA C 13 56.54 . . . . . . . . . . . 5895 1 372 . 1 1 49 49 LYS CB C 13 34.21 . . . . . . . . . . . 5895 1 373 . 1 1 49 49 LYS N N 15 126.217 . . . . . . . . . . . 5895 1 374 . 1 1 50 50 GLU H H 1 7.607 . . . . . . . . . . . 5895 1 375 . 1 1 50 50 GLU HA H 1 4.52 . . . . . . . . . . . 5895 1 376 . 1 1 50 50 GLU HB2 H 1 2.27 . . . . . . . . . . . 5895 1 377 . 1 1 50 50 GLU HB3 H 1 1.94 . . . . . . . . . . . 5895 1 378 . 1 1 50 50 GLU HG2 H 1 2.27 . . . . . . . . . . . 5895 1 379 . 1 1 50 50 GLU HG3 H 1 2.27 . . . . . . . . . . . 5895 1 380 . 1 1 50 50 GLU CA C 13 55.64 . . . . . . . . . . . 5895 1 381 . 1 1 50 50 GLU CB C 13 31.365 . . . . . . . . . . . 5895 1 382 . 1 1 50 50 GLU N N 15 119.064 . . . . . . . . . . . 5895 1 383 . 1 1 51 51 GLN HA H 1 3.89 . . . . . . . . . . . 5895 1 384 . 1 1 51 51 GLN HE21 H 1 7.939 . . . . . . . . . . . 5895 1 385 . 1 1 51 51 GLN HE22 H 1 6.429 . . . . . . . . . . . 5895 1 386 . 1 1 51 51 GLN C C 13 177.25 . . . . . . . . . . . 5895 1 387 . 1 1 51 51 GLN CA C 13 58.32 . . . . . . . . . . . 5895 1 388 . 1 1 51 51 GLN CB C 13 28.55 . . . . . . . . . . . 5895 1 389 . 1 1 51 51 GLN NE2 N 15 113.329 . . . . . . . . . . . 5895 1 390 . 1 1 52 52 GLU H H 1 9.141 . . . . . . . . . . . 5895 1 391 . 1 1 52 52 GLU HA H 1 4.19 . . . . . . . . . . . 5895 1 392 . 1 1 52 52 GLU HB2 H 1 2.01 . . . . . . . . . . . 5895 1 393 . 1 1 52 52 GLU HB3 H 1 2.01 . . . . . . . . . . . 5895 1 394 . 1 1 52 52 GLU HG2 H 1 2.31 . . . . . . . . . . . 5895 1 395 . 1 1 52 52 GLU HG3 H 1 2.31 . . . . . . . . . . . 5895 1 396 . 1 1 52 52 GLU C C 13 178.32 . . . . . . . . . . . 5895 1 397 . 1 1 52 52 GLU CA C 13 59.48 . . . . . . . . . . . 5895 1 398 . 1 1 52 52 GLU CB C 13 29.405 . . . . . . . . . . . 5895 1 399 . 1 1 52 52 GLU N N 15 117.851 . . . . . . . . . . . 5895 1 400 . 1 1 53 53 VAL H H 1 7.275 . . . . . . . . . . . 5895 1 401 . 1 1 53 53 VAL HA H 1 3.79 . . . . . . . . . . . 5895 1 402 . 1 1 53 53 VAL HB H 1 2.22 . . . . . . . . . . . 5895 1 403 . 1 1 53 53 VAL HG11 H 1 1.02 . . . . . . . . . . . 5895 1 404 . 1 1 53 53 VAL HG12 H 1 1.02 . . . . . . . . . . . 5895 1 405 . 1 1 53 53 VAL HG13 H 1 1.02 . . . . . . . . . . . 5895 1 406 . 1 1 53 53 VAL HG21 H 1 1.02 . . . . . . . . . . . 5895 1 407 . 1 1 53 53 VAL HG22 H 1 1.02 . . . . . . . . . . . 5895 1 408 . 1 1 53 53 VAL HG23 H 1 1.02 . . . . . . . . . . . 5895 1 409 . 1 1 53 53 VAL C C 13 177.97 . . . . . . . . . . . 5895 1 410 . 1 1 53 53 VAL CA C 13 66 . . . . . . . . . . . 5895 1 411 . 1 1 53 53 VAL CB C 13 31.76 . . . . . . . . . . . 5895 1 412 . 1 1 53 53 VAL N N 15 118.835 . . . . . . . . . . . 5895 1 413 . 1 1 54 54 VAL H H 1 7.285 . . . . . . . . . . . 5895 1 414 . 1 1 54 54 VAL HA H 1 3.63 . . . . . . . . . . . 5895 1 415 . 1 1 54 54 VAL HB H 1 2.1 . . . . . . . . . . . 5895 1 416 . 1 1 54 54 VAL HG11 H 1 0.95 . . . . . . . . . . . 5895 1 417 . 1 1 54 54 VAL HG12 H 1 0.95 . . . . . . . . . . . 5895 1 418 . 1 1 54 54 VAL HG13 H 1 0.95 . . . . . . . . . . . 5895 1 419 . 1 1 54 54 VAL HG21 H 1 0.95 . . . . . . . . . . . 5895 1 420 . 1 1 54 54 VAL HG22 H 1 0.95 . . . . . . . . . . . 5895 1 421 . 1 1 54 54 VAL HG23 H 1 0.95 . . . . . . . . . . . 5895 1 422 . 1 1 54 54 VAL C C 13 177.07 . . . . . . . . . . . 5895 1 423 . 1 1 54 54 VAL CA C 13 66 . . . . . . . . . . . 5895 1 424 . 1 1 54 54 VAL CB C 13 31.63 . . . . . . . . . . . 5895 1 425 . 1 1 54 54 VAL N N 15 119.886 . . . . . . . . . . . 5895 1 426 . 1 1 55 55 ASP H H 1 8.358 . . . . . . . . . . . 5895 1 427 . 1 1 55 55 ASP HA H 1 4.14 . . . . . . . . . . . 5895 1 428 . 1 1 55 55 ASP C C 13 178.68 . . . . . . . . . . . 5895 1 429 . 1 1 55 55 ASP CA C 13 58.05 . . . . . . . . . . . 5895 1 430 . 1 1 55 55 ASP CB C 13 40.07 . . . . . . . . . . . 5895 1 431 . 1 1 55 55 ASP N N 15 121.834 . . . . . . . . . . . 5895 1 432 . 1 1 56 56 LYS H H 1 7.519 . . . . . . . . . . . 5895 1 433 . 1 1 56 56 LYS HA H 1 4.14 . . . . . . . . . . . 5895 1 434 . 1 1 56 56 LYS HB2 H 1 1.94 . . . . . . . . . . . 5895 1 435 . 1 1 56 56 LYS HB3 H 1 1.94 . . . . . . . . . . . 5895 1 436 . 1 1 56 56 LYS HG2 H 1 1.52 . . . . . . . . . . . 5895 1 437 . 1 1 56 56 LYS HG3 H 1 1.52 . . . . . . . . . . . 5895 1 438 . 1 1 56 56 LYS HE2 H 1 2.97 . . . . . . . . . . . 5895 1 439 . 1 1 56 56 LYS HE3 H 1 2.97 . . . . . . . . . . . 5895 1 440 . 1 1 56 56 LYS C C 13 179.4 . . . . . . . . . . . 5895 1 441 . 1 1 56 56 LYS CA C 13 58.77 . . . . . . . . . . . 5895 1 442 . 1 1 56 56 LYS CB C 13 32.1 . . . . . . . . . . . 5895 1 443 . 1 1 56 56 LYS N N 15 120.508 . . . . . . . . . . . 5895 1 444 . 1 1 57 57 VAL H H 1 8.068 . . . . . . . . . . . 5895 1 445 . 1 1 57 57 VAL HA H 1 4.14 . . . . . . . . . . . 5895 1 446 . 1 1 57 57 VAL HB H 1 1.99 . . . . . . . . . . . 5895 1 447 . 1 1 57 57 VAL HG11 H 1 0.72 . . . . . . . . . . . 5895 1 448 . 1 1 57 57 VAL HG12 H 1 0.72 . . . . . . . . . . . 5895 1 449 . 1 1 57 57 VAL HG13 H 1 0.72 . . . . . . . . . . . 5895 1 450 . 1 1 57 57 VAL HG21 H 1 1 . . . . . . . . . . . 5895 1 451 . 1 1 57 57 VAL HG22 H 1 1 . . . . . . . . . . . 5895 1 452 . 1 1 57 57 VAL HG23 H 1 1 . . . . . . . . . . . 5895 1 453 . 1 1 57 57 VAL C C 13 178.5 . . . . . . . . . . . 5895 1 454 . 1 1 57 57 VAL CA C 13 66.71 . . . . . . . . . . . 5895 1 455 . 1 1 57 57 VAL CB C 13 31.75 . . . . . . . . . . . 5895 1 456 . 1 1 57 57 VAL N N 15 121.653 . . . . . . . . . . . 5895 1 457 . 1 1 58 58 MET H H 1 8.369 . . . . . . . . . . . 5895 1 458 . 1 1 58 58 MET HA H 1 4.19 . . . . . . . . . . . 5895 1 459 . 1 1 58 58 MET HB2 H 1 2.13 . . . . . . . . . . . 5895 1 460 . 1 1 58 58 MET HB3 H 1 2.13 . . . . . . . . . . . 5895 1 461 . 1 1 58 58 MET HG2 H 1 2.41 . . . . . . . . . . . 5895 1 462 . 1 1 58 58 MET HG3 H 1 2.41 . . . . . . . . . . . 5895 1 463 . 1 1 58 58 MET HE1 H 1 1.75 . . . . . . . . . . . 5895 1 464 . 1 1 58 58 MET HE2 H 1 1.75 . . . . . . . . . . . 5895 1 465 . 1 1 58 58 MET HE3 H 1 1.75 . . . . . . . . . . . 5895 1 466 . 1 1 58 58 MET C C 13 177.43 . . . . . . . . . . . 5895 1 467 . 1 1 58 58 MET CA C 13 57.7 . . . . . . . . . . . 5895 1 468 . 1 1 58 58 MET CB C 13 30.815 . . . . . . . . . . . 5895 1 469 . 1 1 58 58 MET N N 15 118.969 . . . . . . . . . . . 5895 1 470 . 1 1 59 59 GLU H H 1 7.99 . . . . . . . . . . . 5895 1 471 . 1 1 59 59 GLU HA H 1 4.05 . . . . . . . . . . . 5895 1 472 . 1 1 59 59 GLU HB2 H 1 2.15 . . . . . . . . . . . 5895 1 473 . 1 1 59 59 GLU HB3 H 1 2.15 . . . . . . . . . . . 5895 1 474 . 1 1 59 59 GLU HG2 H 1 2.36 . . . . . . . . . . . 5895 1 475 . 1 1 59 59 GLU HG3 H 1 2.36 . . . . . . . . . . . 5895 1 476 . 1 1 59 59 GLU C C 13 180.47 . . . . . . . . . . . 5895 1 477 . 1 1 59 59 GLU CA C 13 59.21 . . . . . . . . . . . 5895 1 478 . 1 1 59 59 GLU CB C 13 29.76 . . . . . . . . . . . 5895 1 479 . 1 1 59 59 GLU N N 15 118.069 . . . . . . . . . . . 5895 1 480 . 1 1 60 60 THR H H 1 7.609 . . . . . . . . . . . 5895 1 481 . 1 1 60 60 THR HA H 1 4.1 . . . . . . . . . . . 5895 1 482 . 1 1 60 60 THR HB H 1 4.38 . . . . . . . . . . . 5895 1 483 . 1 1 60 60 THR HG21 H 1 1.24 . . . . . . . . . . . 5895 1 484 . 1 1 60 60 THR HG22 H 1 1.24 . . . . . . . . . . . 5895 1 485 . 1 1 60 60 THR HG23 H 1 1.24 . . . . . . . . . . . 5895 1 486 . 1 1 60 60 THR C C 13 177.25 . . . . . . . . . . . 5895 1 487 . 1 1 60 60 THR CA C 13 65.285 . . . . . . . . . . . 5895 1 488 . 1 1 60 60 THR CB C 13 69.37 . . . . . . . . . . . 5895 1 489 . 1 1 60 60 THR N N 15 112.73 . . . . . . . . . . . 5895 1 490 . 1 1 61 61 LEU H H 1 7.564 . . . . . . . . . . . 5895 1 491 . 1 1 61 61 LEU HA H 1 4.33 . . . . . . . . . . . 5895 1 492 . 1 1 61 61 LEU HB2 H 1 1.52 . . . . . . . . . . . 5895 1 493 . 1 1 61 61 LEU HB3 H 1 1.7 . . . . . . . . . . . 5895 1 494 . 1 1 61 61 LEU C C 13 177.97 . . . . . . . . . . . 5895 1 495 . 1 1 61 61 LEU CA C 13 55.64 . . . . . . . . . . . 5895 1 496 . 1 1 61 61 LEU CB C 13 43.59 . . . . . . . . . . . 5895 1 497 . 1 1 61 61 LEU N N 15 120.065 . . . . . . . . . . . 5895 1 498 . 1 1 62 62 ASP H H 1 7.907 . . . . . . . . . . . 5895 1 499 . 1 1 62 62 ASP HA H 1 4.56 . . . . . . . . . . . 5895 1 500 . 1 1 62 62 ASP HB2 H 1 2.41 . . . . . . . . . . . 5895 1 501 . 1 1 62 62 ASP HB3 H 1 2.76 . . . . . . . . . . . 5895 1 502 . 1 1 62 62 ASP C C 13 176.36 . . . . . . . . . . . 5895 1 503 . 1 1 62 62 ASP CA C 13 54.21 . . . . . . . . . . . 5895 1 504 . 1 1 62 62 ASP CB C 13 39.835 . . . . . . . . . . . 5895 1 505 . 1 1 62 62 ASP N N 15 116.924 . . . . . . . . . . . 5895 1 506 . 1 1 63 63 GLU H H 1 8.898 . . . . . . . . . . . 5895 1 507 . 1 1 63 63 GLU HA H 1 4.24 . . . . . . . . . . . 5895 1 508 . 1 1 63 63 GLU C C 13 177.79 . . . . . . . . . . . 5895 1 509 . 1 1 63 63 GLU CA C 13 58.23 . . . . . . . . . . . 5895 1 510 . 1 1 63 63 GLU CB C 13 30.93 . . . . . . . . . . . 5895 1 511 . 1 1 63 63 GLU N N 15 130.13 . . . . . . . . . . . 5895 1 512 . 1 1 64 64 ASP H H 1 8.161 . . . . . . . . . . . 5895 1 513 . 1 1 64 64 ASP HA H 1 4.66 . . . . . . . . . . . 5895 1 514 . 1 1 64 64 ASP HB2 H 1 2.65 . . . . . . . . . . . 5895 1 515 . 1 1 64 64 ASP HB3 H 1 2.97 . . . . . . . . . . . 5895 1 516 . 1 1 64 64 ASP C C 13 178.15 . . . . . . . . . . . 5895 1 517 . 1 1 64 64 ASP CA C 13 53.32 . . . . . . . . . . . 5895 1 518 . 1 1 64 64 ASP CB C 13 40.185 . . . . . . . . . . . 5895 1 519 . 1 1 64 64 ASP N N 15 116.053 . . . . . . . . . . . 5895 1 520 . 1 1 65 65 GLY H H 1 7.575 . . . . . . . . . . . 5895 1 521 . 1 1 65 65 GLY HA2 H 1 3.83 . . . . . . . . . . . 5895 1 522 . 1 1 65 65 GLY HA3 H 1 3.96 . . . . . . . . . . . 5895 1 523 . 1 1 65 65 GLY C C 13 175.29 . . . . . . . . . . . 5895 1 524 . 1 1 65 65 GLY CA C 13 47.61 . . . . . . . . . . . 5895 1 525 . 1 1 65 65 GLY N N 15 109.339 . . . . . . . . . . . 5895 1 526 . 1 1 66 66 ASP H H 1 8.33 . . . . . . . . . . . 5895 1 527 . 1 1 66 66 ASP HA H 1 4.52 . . . . . . . . . . . 5895 1 528 . 1 1 66 66 ASP HB2 H 1 2.55 . . . . . . . . . . . 5895 1 529 . 1 1 66 66 ASP HB3 H 1 3.02 . . . . . . . . . . . 5895 1 530 . 1 1 66 66 ASP C C 13 177.43 . . . . . . . . . . . 5895 1 531 . 1 1 66 66 ASP CA C 13 53.68 . . . . . . . . . . . 5895 1 532 . 1 1 66 66 ASP CB C 13 40.3 . . . . . . . . . . . 5895 1 533 . 1 1 66 66 ASP N N 15 121.07 . . . . . . . . . . . 5895 1 534 . 1 1 67 67 GLY H H 1 10.177 . . . . . . . . . . . 5895 1 535 . 1 1 67 67 GLY HA2 H 1 3.44 . . . . . . . . . . . 5895 1 536 . 1 1 67 67 GLY HA3 H 1 4.07 . . . . . . . . . . . 5895 1 537 . 1 1 67 67 GLY C C 13 172.79 . . . . . . . . . . . 5895 1 538 . 1 1 67 67 GLY CA C 13 45.82 . . . . . . . . . . . 5895 1 539 . 1 1 67 67 GLY N N 15 114.031 . . . . . . . . . . . 5895 1 540 . 1 1 68 68 GLU H H 1 7.88 . . . . . . . . . . . 5895 1 541 . 1 1 68 68 GLU HA H 1 4.8 . . . . . . . . . . . 5895 1 542 . 1 1 68 68 GLU C C 13 175.11 . . . . . . . . . . . 5895 1 543 . 1 1 68 68 GLU CA C 13 54.93 . . . . . . . . . . . 5895 1 544 . 1 1 68 68 GLU CB C 13 34.33 . . . . . . . . . . . 5895 1 545 . 1 1 68 68 GLU N N 15 119.005 . . . . . . . . . . . 5895 1 546 . 1 1 69 69 CYS H H 1 9.473 . . . . . . . . . . . 5895 1 547 . 1 1 69 69 CYS HA H 1 5.74 . . . . . . . . . . . 5895 1 548 . 1 1 69 69 CYS HB2 H 1 2.45 . . . . . . . . . . . 5895 1 549 . 1 1 69 69 CYS HB3 H 1 3.2 . . . . . . . . . . . 5895 1 550 . 1 1 69 69 CYS C C 13 174.93 . . . . . . . . . . . 5895 1 551 . 1 1 69 69 CYS CA C 13 57.07 . . . . . . . . . . . 5895 1 552 . 1 1 69 69 CYS CB C 13 27.12 . . . . . . . . . . . 5895 1 553 . 1 1 69 69 CYS N N 15 124.528 . . . . . . . . . . . 5895 1 554 . 1 1 70 70 ASP H H 1 9.714 . . . . . . . . . . . 5895 1 555 . 1 1 70 70 ASP HA H 1 5.08 . . . . . . . . . . . 5895 1 556 . 1 1 70 70 ASP C C 13 175.65 . . . . . . . . . . . 5895 1 557 . 1 1 70 70 ASP CA C 13 52.875 . . . . . . . . . . . 5895 1 558 . 1 1 70 70 ASP CB C 13 40.54 . . . . . . . . . . . 5895 1 559 . 1 1 70 70 ASP N N 15 131.716 . . . . . . . . . . . 5895 1 560 . 1 1 71 71 PHE H H 1 8.812 . . . . . . . . . . . 5895 1 561 . 1 1 71 71 PHE HA H 1 4.66 . . . . . . . . . . . 5895 1 562 . 1 1 71 71 PHE C C 13 176.54 . . . . . . . . . . . 5895 1 563 . 1 1 71 71 PHE CA C 13 63.41 . . . . . . . . . . . 5895 1 564 . 1 1 71 71 PHE CB C 13 38.9 . . . . . . . . . . . 5895 1 565 . 1 1 71 71 PHE N N 15 118.762 . . . . . . . . . . . 5895 1 566 . 1 1 72 72 GLN H H 1 7.88 . . . . . . . . . . . 5895 1 567 . 1 1 72 72 GLN HA H 1 3.72 . . . . . . . . . . . 5895 1 568 . 1 1 72 72 GLN HE21 H 1 7.604 . . . . . . . . . . . 5895 1 569 . 1 1 72 72 GLN HE22 H 1 6.873 . . . . . . . . . . . 5895 1 570 . 1 1 72 72 GLN C C 13 179.75 . . . . . . . . . . . 5895 1 571 . 1 1 72 72 GLN CA C 13 59.75 . . . . . . . . . . . 5895 1 572 . 1 1 72 72 GLN CB C 13 28.47 . . . . . . . . . . . 5895 1 573 . 1 1 72 72 GLN N N 15 119.005 . . . . . . . . . . . 5895 1 574 . 1 1 72 72 GLN NE2 N 15 113.089 . . . . . . . . . . . 5895 1 575 . 1 1 73 73 GLU H H 1 8.727 . . . . . . . . . . . 5895 1 576 . 1 1 73 73 GLU HA H 1 4.19 . . . . . . . . . . . 5895 1 577 . 1 1 73 73 GLU C C 13 179.22 . . . . . . . . . . . 5895 1 578 . 1 1 73 73 GLU CA C 13 58.77 . . . . . . . . . . . 5895 1 579 . 1 1 73 73 GLU CB C 13 29.99 . . . . . . . . . . . 5895 1 580 . 1 1 73 73 GLU N N 15 123.859 . . . . . . . . . . . 5895 1 581 . 1 1 74 74 PHE H H 1 8.803 . . . . . . . . . . . 5895 1 582 . 1 1 74 74 PHE HA H 1 4.19 . . . . . . . . . . . 5895 1 583 . 1 1 74 74 PHE HB2 H 1 2.92 . . . . . . . . . . . 5895 1 584 . 1 1 74 74 PHE HB3 H 1 3.06 . . . . . . . . . . . 5895 1 585 . 1 1 74 74 PHE C C 13 177.25 . . . . . . . . . . . 5895 1 586 . 1 1 74 74 PHE CA C 13 60.73 . . . . . . . . . . . 5895 1 587 . 1 1 74 74 PHE CB C 13 39.25 . . . . . . . . . . . 5895 1 588 . 1 1 74 74 PHE N N 15 122.778 . . . . . . . . . . . 5895 1 589 . 1 1 75 75 MET H H 1 8.025 . . . . . . . . . . . 5895 1 590 . 1 1 75 75 MET HA H 1 4.19 . . . . . . . . . . . 5895 1 591 . 1 1 75 75 MET HB2 H 1 1.94 . . . . . . . . . . . 5895 1 592 . 1 1 75 75 MET HB3 H 1 1.94 . . . . . . . . . . . 5895 1 593 . 1 1 75 75 MET C C 13 179.93 . . . . . . . . . . . 5895 1 594 . 1 1 75 75 MET CA C 13 55.375 . . . . . . . . . . . 5895 1 595 . 1 1 75 75 MET CB C 13 29.04 . . . . . . . . . . . 5895 1 596 . 1 1 75 75 MET N N 15 119.41 . . . . . . . . . . . 5895 1 597 . 1 1 76 76 ALA H H 1 7.586 . . . . . . . . . . . 5895 1 598 . 1 1 76 76 ALA HA H 1 4.19 . . . . . . . . . . . 5895 1 599 . 1 1 76 76 ALA HB1 H 1 1.61 . . . . . . . . . . . 5895 1 600 . 1 1 76 76 ALA HB2 H 1 1.61 . . . . . . . . . . . 5895 1 601 . 1 1 76 76 ALA HB3 H 1 1.61 . . . . . . . . . . . 5895 1 602 . 1 1 76 76 ALA C C 13 180.65 . . . . . . . . . . . 5895 1 603 . 1 1 76 76 ALA CA C 13 55.55 . . . . . . . . . . . 5895 1 604 . 1 1 76 76 ALA CB C 13 17.57 . . . . . . . . . . . 5895 1 605 . 1 1 76 76 ALA N N 15 126.314 . . . . . . . . . . . 5895 1 606 . 1 1 77 77 PHE H H 1 7.73 . . . . . . . . . . . 5895 1 607 . 1 1 77 77 PHE HA H 1 4.35 . . . . . . . . . . . 5895 1 608 . 1 1 77 77 PHE HB2 H 1 3.25 . . . . . . . . . . . 5895 1 609 . 1 1 77 77 PHE HB3 H 1 3.39 . . . . . . . . . . . 5895 1 610 . 1 1 77 77 PHE C C 13 176.72 . . . . . . . . . . . 5895 1 611 . 1 1 77 77 PHE CA C 13 60.2 . . . . . . . . . . . 5895 1 612 . 1 1 77 77 PHE CB C 13 38.195 . . . . . . . . . . . 5895 1 613 . 1 1 77 77 PHE N N 15 123.037 . . . . . . . . . . . 5895 1 614 . 1 1 78 78 VAL H H 1 8.642 . . . . . . . . . . . 5895 1 615 . 1 1 78 78 VAL HA H 1 2.88 . . . . . . . . . . . 5895 1 616 . 1 1 78 78 VAL HB H 1 1.8 . . . . . . . . . . . 5895 1 617 . 1 1 78 78 VAL HG11 H 1 0.58 . . . . . . . . . . . 5895 1 618 . 1 1 78 78 VAL HG12 H 1 0.58 . . . . . . . . . . . 5895 1 619 . 1 1 78 78 VAL HG13 H 1 0.58 . . . . . . . . . . . 5895 1 620 . 1 1 78 78 VAL HG21 H 1 0.25 . . . . . . . . . . . 5895 1 621 . 1 1 78 78 VAL HG22 H 1 0.25 . . . . . . . . . . . 5895 1 622 . 1 1 78 78 VAL HG23 H 1 0.25 . . . . . . . . . . . 5895 1 623 . 1 1 78 78 VAL C C 13 179.93 . . . . . . . . . . . 5895 1 624 . 1 1 78 78 VAL CA C 13 66.58 . . . . . . . . . . . 5895 1 625 . 1 1 78 78 VAL CB C 13 31.28 . . . . . . . . . . . 5895 1 626 . 1 1 78 78 VAL N N 15 120.142 . . . . . . . . . . . 5895 1 627 . 1 1 79 79 SER H H 1 8.422 . . . . . . . . . . . 5895 1 628 . 1 1 79 79 SER HA H 1 3.95 . . . . . . . . . . . 5895 1 629 . 1 1 79 79 SER HB2 H 1 3.77 . . . . . . . . . . . 5895 1 630 . 1 1 79 79 SER HB3 H 1 3.77 . . . . . . . . . . . 5895 1 631 . 1 1 79 79 SER C C 13 175.82 . . . . . . . . . . . 5895 1 632 . 1 1 79 79 SER CA C 13 63.23 . . . . . . . . . . . 5895 1 633 . 1 1 79 79 SER CB C 13 62.33 . . . . . . . . . . . 5895 1 634 . 1 1 79 79 SER N N 15 119.22 . . . . . . . . . . . 5895 1 635 . 1 1 80 80 MET H H 1 7.924 . . . . . . . . . . . 5895 1 636 . 1 1 80 80 MET HA H 1 4.05 . . . . . . . . . . . 5895 1 637 . 1 1 80 80 MET HB2 H 1 2.22 . . . . . . . . . . . 5895 1 638 . 1 1 80 80 MET HB3 H 1 2.22 . . . . . . . . . . . 5895 1 639 . 1 1 80 80 MET HG2 H 1 2.5 . . . . . . . . . . . 5895 1 640 . 1 1 80 80 MET HG3 H 1 2.69 . . . . . . . . . . . 5895 1 641 . 1 1 80 80 MET C C 13 178.86 . . . . . . . . . . . 5895 1 642 . 1 1 80 80 MET CA C 13 59.57 . . . . . . . . . . . 5895 1 643 . 1 1 80 80 MET CB C 13 32.92 . . . . . . . . . . . 5895 1 644 . 1 1 80 80 MET N N 15 124.52 . . . . . . . . . . . 5895 1 645 . 1 1 81 81 VAL H H 1 8.289 . . . . . . . . . . . 5895 1 646 . 1 1 81 81 VAL HA H 1 3.58 . . . . . . . . . . . 5895 1 647 . 1 1 81 81 VAL HB H 1 1.61 . . . . . . . . . . . 5895 1 648 . 1 1 81 81 VAL HG11 H 1 0.77 . . . . . . . . . . . 5895 1 649 . 1 1 81 81 VAL HG12 H 1 0.77 . . . . . . . . . . . 5895 1 650 . 1 1 81 81 VAL HG13 H 1 0.77 . . . . . . . . . . . 5895 1 651 . 1 1 81 81 VAL HG21 H 1 0.35 . . . . . . . . . . . 5895 1 652 . 1 1 81 81 VAL HG22 H 1 0.35 . . . . . . . . . . . 5895 1 653 . 1 1 81 81 VAL HG23 H 1 0.35 . . . . . . . . . . . 5895 1 654 . 1 1 81 81 VAL C C 13 178.15 . . . . . . . . . . . 5895 1 655 . 1 1 81 81 VAL CA C 13 66.27 . . . . . . . . . . . 5895 1 656 . 1 1 81 81 VAL CB C 13 32.105 . . . . . . . . . . . 5895 1 657 . 1 1 81 81 VAL N N 15 120.812 . . . . . . . . . . . 5895 1 658 . 1 1 82 82 THR H H 1 8.673 . . . . . . . . . . . 5895 1 659 . 1 1 82 82 THR HA H 1 3.72 . . . . . . . . . . . 5895 1 660 . 1 1 82 82 THR HB H 1 4.16 . . . . . . . . . . . 5895 1 661 . 1 1 82 82 THR HG21 H 1 1.42 . . . . . . . . . . . 5895 1 662 . 1 1 82 82 THR HG22 H 1 1.42 . . . . . . . . . . . 5895 1 663 . 1 1 82 82 THR HG23 H 1 1.42 . . . . . . . . . . . 5895 1 664 . 1 1 82 82 THR C C 13 177.25 . . . . . . . . . . . 5895 1 665 . 1 1 82 82 THR CA C 13 68.59 . . . . . . . . . . . 5895 1 666 . 1 1 82 82 THR N N 15 118.794 . . . . . . . . . . . 5895 1 667 . 1 1 83 83 THR H H 1 8.156 . . . . . . . . . . . 5895 1 668 . 1 1 83 83 THR HA H 1 4.05 . . . . . . . . . . . 5895 1 669 . 1 1 83 83 THR HB H 1 4.28 . . . . . . . . . . . 5895 1 670 . 1 1 83 83 THR HG21 H 1 1.28 . . . . . . . . . . . 5895 1 671 . 1 1 83 83 THR HG22 H 1 1.28 . . . . . . . . . . . 5895 1 672 . 1 1 83 83 THR HG23 H 1 1.28 . . . . . . . . . . . 5895 1 673 . 1 1 83 83 THR C C 13 176.54 . . . . . . . . . . . 5895 1 674 . 1 1 83 83 THR CA C 13 67.52 . . . . . . . . . . . 5895 1 675 . 1 1 83 83 THR CB C 13 68.31 . . . . . . . . . . . 5895 1 676 . 1 1 83 83 THR N N 15 117.787 . . . . . . . . . . . 5895 1 677 . 1 1 84 84 ALA H H 1 7.596 . . . . . . . . . . . 5895 1 678 . 1 1 84 84 ALA HA H 1 4.19 . . . . . . . . . . . 5895 1 679 . 1 1 84 84 ALA HB1 H 1 1.47 . . . . . . . . . . . 5895 1 680 . 1 1 84 84 ALA HB2 H 1 1.47 . . . . . . . . . . . 5895 1 681 . 1 1 84 84 ALA HB3 H 1 1.47 . . . . . . . . . . . 5895 1 682 . 1 1 84 84 ALA C C 13 180.47 . . . . . . . . . . . 5895 1 683 . 1 1 84 84 ALA CA C 13 55.375 . . . . . . . . . . . 5895 1 684 . 1 1 84 84 ALA CB C 13 17.925 . . . . . . . . . . . 5895 1 685 . 1 1 84 84 ALA N N 15 125.513 . . . . . . . . . . . 5895 1 686 . 1 1 85 85 CYS H H 1 8.392 . . . . . . . . . . . 5895 1 687 . 1 1 85 85 CYS HA H 1 3.72 . . . . . . . . . . . 5895 1 688 . 1 1 85 85 CYS HB2 H 1 2.31 . . . . . . . . . . . 5895 1 689 . 1 1 85 85 CYS HB3 H 1 2.6 . . . . . . . . . . . 5895 1 690 . 1 1 85 85 CYS C C 13 175.47 . . . . . . . . . . . 5895 1 691 . 1 1 85 85 CYS CA C 13 62.965 . . . . . . . . . . . 5895 1 692 . 1 1 85 85 CYS CB C 13 25.977 . . . . . . . . . . . 5895 1 693 . 1 1 85 85 CYS N N 15 118.527 . . . . . . . . . . . 5895 1 694 . 1 1 86 86 HIS H H 1 8.2 . . . . . . . . . . . 5895 1 695 . 1 1 86 86 HIS HA H 1 3.98 . . . . . . . . . . . 5895 1 696 . 1 1 86 86 HIS HB2 H 1 2.64 . . . . . . . . . . . 5895 1 697 . 1 1 86 86 HIS HB3 H 1 3.2 . . . . . . . . . . . 5895 1 698 . 1 1 86 86 HIS C C 13 175.65 . . . . . . . . . . . 5895 1 699 . 1 1 86 86 HIS CA C 13 58.89 . . . . . . . . . . . 5895 1 700 . 1 1 86 86 HIS CB C 13 28.66 . . . . . . . . . . . 5895 1 701 . 1 1 86 86 HIS N N 15 119.217 . . . . . . . . . . . 5895 1 702 . 1 1 87 87 GLU H H 1 7.419 . . . . . . . . . . . 5895 1 703 . 1 1 87 87 GLU HA H 1 3.77 . . . . . . . . . . . 5895 1 704 . 1 1 87 87 GLU HB2 H 1 1.94 . . . . . . . . . . . 5895 1 705 . 1 1 87 87 GLU HB3 H 1 1.94 . . . . . . . . . . . 5895 1 706 . 1 1 87 87 GLU HG2 H 1 2.22 . . . . . . . . . . . 5895 1 707 . 1 1 87 87 GLU HG3 H 1 2.22 . . . . . . . . . . . 5895 1 708 . 1 1 87 87 GLU C C 13 175.82 . . . . . . . . . . . 5895 1 709 . 1 1 87 87 GLU CA C 13 58.68 . . . . . . . . . . . 5895 1 710 . 1 1 87 87 GLU CB C 13 29.875 . . . . . . . . . . . 5895 1 711 . 1 1 87 87 GLU N N 15 115.998 . . . . . . . . . . . 5895 1 712 . 1 1 88 88 PHE H H 1 7.756 . . . . . . . . . . . 5895 1 713 . 1 1 88 88 PHE HA H 1 4.38 . . . . . . . . . . . 5895 1 714 . 1 1 88 88 PHE HB2 H 1 2.78 . . . . . . . . . . . 5895 1 715 . 1 1 88 88 PHE HB3 H 1 3.02 . . . . . . . . . . . 5895 1 716 . 1 1 88 88 PHE CA C 13 60.73 . . . . . . . . . . . 5895 1 717 . 1 1 88 88 PHE CB C 13 39.13 . . . . . . . . . . . 5895 1 718 . 1 1 88 88 PHE N N 15 119.005 . . . . . . . . . . . 5895 1 719 . 1 1 89 89 PHE H H 1 8.022 . . . . . . . . . . . 5895 1 720 . 1 1 89 89 PHE HB2 H 1 3.11 . . . . . . . . . . . 5895 1 721 . 1 1 89 89 PHE CA C 13 55.46 . . . . . . . . . . . 5895 1 722 . 1 1 89 89 PHE CB C 13 29.05 . . . . . . . . . . . 5895 1 723 . 1 1 89 89 PHE N N 15 119.201 . . . . . . . . . . . 5895 1 724 . 1 1 90 90 GLU CA C 13 56.08 . . . . . . . . . . . 5895 1 725 . 1 1 90 90 GLU CB C 13 29.59 . . . . . . . . . . . 5895 1 726 . 1 1 91 91 HIS H H 1 7.89 . . . . . . . . . . . 5895 1 727 . 1 1 91 91 HIS HA H 1 4.65 . . . . . . . . . . . 5895 1 728 . 1 1 91 91 HIS C C 13 173.86 . . . . . . . . . . . 5895 1 729 . 1 1 91 91 HIS CA C 13 56.245 . . . . . . . . . . . 5895 1 730 . 1 1 91 91 HIS CB C 13 29.52 . . . . . . . . . . . 5895 1 731 . 1 1 91 91 HIS N N 15 120.82 . . . . . . . . . . . 5895 1 732 . 1 1 92 92 GLU H H 1 8.038 . . . . . . . . . . . 5895 1 733 . 1 1 92 92 GLU HA H 1 4.05 . . . . . . . . . . . 5895 1 734 . 1 1 92 92 GLU HB2 H 1 2.13 . . . . . . . . . . . 5895 1 735 . 1 1 92 92 GLU HB3 H 1 1.85 . . . . . . . . . . . 5895 1 736 . 1 1 92 92 GLU HG2 H 1 2.17 . . . . . . . . . . . 5895 1 737 . 1 1 92 92 GLU HG3 H 1 2.17 . . . . . . . . . . . 5895 1 738 . 1 1 92 92 GLU CA C 13 58.32 . . . . . . . . . . . 5895 1 739 . 1 1 92 92 GLU CB C 13 31.16 . . . . . . . . . . . 5895 1 740 . 1 1 92 92 GLU N N 15 128.171 . . . . . . . . . . . 5895 1 stop_ save_