data_6227 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6227 _Entry.Title ; Native and non-native conformational preferences in the urea-unfolded state of barstar ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-09 _Entry.Accession_date 2004-06-09 _Entry.Last_release_date 2004-12-15 _Entry.Original_release_date 2004-12-15 _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 Neel Bhavesh . S. . 6227 2 Juhi Juneja . . . 6227 3 Jayant Udgaonkar . B. . 6227 4 Ramakrishna Hosur . V. . 6227 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6227 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 87 6227 '13C chemical shifts' 261 6227 '15N chemical shifts' 87 6227 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2004-12-15 2004-06-09 original author . 6227 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5293 '16 mer aggregate' 6227 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6227 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15537753 _Citation.Full_citation . _Citation.Title ; Native and non-native conformational preferences in the urea-unfolded state of barstar ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 13 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 3085 _Citation.Page_last 3091 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Neel Bhavesh . S. . 6227 1 2 Juhi Juneja . . . 6227 1 3 Jayant Udgaonkar . B. . 6227 1 4 Ramakrishna Hosur . V. . 6227 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'unfolded protein' 6227 1 Barstar 6227 1 NMR 6227 1 HNN 6227 1 HN(C)N 6227 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 6227 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 2146954 _Citation.Full_citation ; Nunez DJ, Davenport AP, Brown MJ. Abstract Atrial natriuretic factor mRNA and binding sites in the adrenal gland. Biochem J. 1990 Oct 15;271(2):555-8. ; _Citation.Title 'Atrial natriuretic factor mRNA and binding sites in the adrenal gland.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full 'The Biochemical journal' _Citation.Journal_volume 271 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0264-6021 _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 555 _Citation.Page_last 558 _Citation.Year 1990 _Citation.Details ; The factor inhibiting aldosterone secretion produced by the adrenal medulla may be atrial natriuretic factor (ANF), since the latter abolishes aldosterone release in response to a number of secretagogues, including angiotensin II and K+. In this study we have shown that cells in the adrenal medulla contain ANF mRNA and therefore have the potential to synthesize this peptide. The presence of binding sites for ANF predominantly in the adrenal zona glomerulosa suggests that, if ANF is synthesized in the medulla and transferred to the cortex, it may affect mineralocorticoid status. ; 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 'D J' Nunez D. J. . 6227 2 2 'A P' Davenport A. P. . 6227 2 3 'M J' Brown M. J. . 6227 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Barstar _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Barstar _Assembly.Entry_ID 6227 _Assembly.ID 1 _Assembly.Name Barstar _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 monomer 6227 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 Barstar 1 $Barstar . . . denatured . . . . . 6227 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1BTA . . . . . 'Unfolded state in 8M Urea' 6227 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Barstar system 6227 1 Barstar abbreviation 6227 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Barstar _Entity.Sf_category entity _Entity.Sf_framecode Barstar _Entity.Entry_ID 6227 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Barstar _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 ; MKKAVINGEQIRSISDLHQT LKKELALPEYYGENLDALWD CLTGWVEYPLVLEWRQFEQS KQLTENGAESVLQVFREAKA EGCDITIILS ; _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 90 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 5293 . Barstar . . . . . 98.89 89 100.00 100.00 2.80e-57 . . . . 6227 1 2 no BMRB 7126 . barstar . . . . . 98.89 89 100.00 100.00 2.80e-57 . . . . 6227 1 3 no PDB 1A19 . "Barstar (Free), C82a Mutant" . . . . . 100.00 90 98.89 98.89 3.18e-57 . . . . 6227 1 4 no PDB 1AB7 . "Nmr 15n Relaxation And Structural Studies Reveal Conformational Exchange In Barstar C4082A, 30 STRUCTURES" . . . . . 98.89 89 97.75 97.75 2.05e-55 . . . . 6227 1 5 no PDB 1AY7 . "Ribonuclease Sa Complex With Barstar" . . . . . 98.89 89 100.00 100.00 2.80e-57 . . . . 6227 1 6 no PDB 1B27 . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 90 97.78 97.78 2.14e-56 . . . . 6227 1 7 no PDB 1B2S . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 90 98.89 98.89 1.48e-57 . . . . 6227 1 8 no PDB 1B2U . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 90 98.89 98.89 3.04e-57 . . . . 6227 1 9 no PDB 1B3S . "Structural Response To Mutation At A Protein-Protein Interface" . . . . . 100.00 90 98.89 100.00 8.88e-58 . . . . 6227 1 10 no PDB 1BGS . "Recognition Between A Bacterial Ribonuclease, Barnase, And Its Natural Inhibitor, Barstar" . . . . . 98.89 89 97.75 97.75 2.05e-55 . . . . 6227 1 11 no PDB 1BRS . "Protein-Protein Recognition: Crystal Structural Analysis Of A Barnase-Barstar Complex At 2.0-A Resolution" . . . . . 98.89 89 97.75 97.75 2.05e-55 . . . . 6227 1 12 no PDB 1BTA . "Three-Dimensional Solution Structure And 13c Assignments Of Barstar Using Nuclear Magnetic Resonance Spectroscopy" . . . . . 98.89 89 100.00 100.00 2.80e-57 . . . . 6227 1 13 no PDB 1BTB . "Three-Dimensional Solution Structure And 13c Assignments Of Barstar Using Nuclear Magnetic Resonance Spectroscopy" . . . . . 98.89 89 100.00 100.00 2.80e-57 . . . . 6227 1 14 no PDB 1X1U . "Water-Mediate Interaction At Aprotein-Protein Interface" . . . . . 98.89 89 97.75 97.75 2.05e-55 . . . . 6227 1 15 no PDB 3DA7 . "A Conformationally Strained, Circular Permutant Of Barnase" . . . . . 100.00 90 100.00 100.00 2.83e-58 . . . . 6227 1 16 no EMBL CAA33551 . "unnamed protein product [Bacillus amyloliquefaciens]" . . . . . 100.00 90 100.00 100.00 2.83e-58 . . . . 6227 1 17 no EMBL CBI41926 . "RBAM_008490 [Bacillus amyloliquefaciens DSM 7]" . . . . . 100.00 90 100.00 100.00 2.83e-58 . . . . 6227 1 18 no EMBL CCG48789 . "Barstar Ribonuclease inhibitor [Bacillus amyloliquefaciens subsp. plantarum YAU B9601-Y2]" . . . . . 100.00 90 97.78 98.89 3.18e-57 . . . . 6227 1 19 no EMBL CCP20814 . "Barstar [Bacillus amyloliquefaciens subsp. plantarum UCMB5036]" . . . . . 100.00 96 97.78 98.89 3.92e-57 . . . . 6227 1 20 no EMBL CDG25099 . "Barstar [Bacillus amyloliquefaciens subsp. plantarum UCMB5113]" . . . . . 100.00 96 97.78 98.89 3.44e-57 . . . . 6227 1 21 no GB AAM10782 . "barstar [yeast mitochondrial synthetic construct]" . . . . . 100.00 90 100.00 100.00 2.83e-58 . . . . 6227 1 22 no GB AAO92245 . "barnase inhibitor [Cloning vector pHR28A10]" . . . . . 100.00 90 100.00 100.00 2.83e-58 . . . . 6227 1 23 no GB AAP41138 . "barstar [Cloning vector pHRBar-6]" . . . . . 100.00 90 100.00 100.00 2.83e-58 . . . . 6227 1 24 no GB AAP41140 . "barnase inhibitor [Cloning vector pHRBar-6]" . . . . . 100.00 90 100.00 100.00 2.83e-58 . . . . 6227 1 25 no GB ABS73233 . "putative RNAse inhibitor [Bacillus amyloliquefaciens subsp. plantarum str. FZB42]" . . . . . 100.00 90 97.78 98.89 3.18e-57 . . . . 6227 1 26 no REF WP_007408543 . "MULTISPECIES: barnase inhibitor [Bacillus]" . . . . . 100.00 90 97.78 98.89 3.18e-57 . . . . 6227 1 27 no REF WP_007610138 . "barnase inhibitor [Bacillus amyloliquefaciens]" . . . . . 100.00 96 97.78 98.89 3.44e-57 . . . . 6227 1 28 no REF WP_013351425 . "barnase inhibitor [Bacillus amyloliquefaciens]" . . . . . 100.00 90 100.00 100.00 2.83e-58 . . . . 6227 1 29 no REF WP_014720882 . "barnase inhibitor [Bacillus amyloliquefaciens]" . . . . . 100.00 96 97.78 98.89 3.92e-57 . . . . 6227 1 30 no REF WP_015239422 . "Barstar Ribonuclease inhibitor [Bacillus amyloliquefaciens]" . . . . . 85.56 77 98.70 100.00 6.69e-48 . . . . 6227 1 31 no SP P11540 . "RecName: Full=Barstar; AltName: Full=Ribonuclease inhibitor [Bacillus amyloliquefaciens]" . . . . . 100.00 90 100.00 100.00 2.83e-58 . . . . 6227 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Barstar common 6227 1 Barstar abbreviation 6227 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 6227 1 2 . LYS . 6227 1 3 . LYS . 6227 1 4 . ALA . 6227 1 5 . VAL . 6227 1 6 . ILE . 6227 1 7 . ASN . 6227 1 8 . GLY . 6227 1 9 . GLU . 6227 1 10 . GLN . 6227 1 11 . ILE . 6227 1 12 . ARG . 6227 1 13 . SER . 6227 1 14 . ILE . 6227 1 15 . SER . 6227 1 16 . ASP . 6227 1 17 . LEU . 6227 1 18 . HIS . 6227 1 19 . GLN . 6227 1 20 . THR . 6227 1 21 . LEU . 6227 1 22 . LYS . 6227 1 23 . LYS . 6227 1 24 . GLU . 6227 1 25 . LEU . 6227 1 26 . ALA . 6227 1 27 . LEU . 6227 1 28 . PRO . 6227 1 29 . GLU . 6227 1 30 . TYR . 6227 1 31 . TYR . 6227 1 32 . GLY . 6227 1 33 . GLU . 6227 1 34 . ASN . 6227 1 35 . LEU . 6227 1 36 . ASP . 6227 1 37 . ALA . 6227 1 38 . LEU . 6227 1 39 . TRP . 6227 1 40 . ASP . 6227 1 41 . CYS . 6227 1 42 . LEU . 6227 1 43 . THR . 6227 1 44 . GLY . 6227 1 45 . TRP . 6227 1 46 . VAL . 6227 1 47 . GLU . 6227 1 48 . TYR . 6227 1 49 . PRO . 6227 1 50 . LEU . 6227 1 51 . VAL . 6227 1 52 . LEU . 6227 1 53 . GLU . 6227 1 54 . TRP . 6227 1 55 . ARG . 6227 1 56 . GLN . 6227 1 57 . PHE . 6227 1 58 . GLU . 6227 1 59 . GLN . 6227 1 60 . SER . 6227 1 61 . LYS . 6227 1 62 . GLN . 6227 1 63 . LEU . 6227 1 64 . THR . 6227 1 65 . GLU . 6227 1 66 . ASN . 6227 1 67 . GLY . 6227 1 68 . ALA . 6227 1 69 . GLU . 6227 1 70 . SER . 6227 1 71 . VAL . 6227 1 72 . LEU . 6227 1 73 . GLN . 6227 1 74 . VAL . 6227 1 75 . PHE . 6227 1 76 . ARG . 6227 1 77 . GLU . 6227 1 78 . ALA . 6227 1 79 . LYS . 6227 1 80 . ALA . 6227 1 81 . GLU . 6227 1 82 . GLY . 6227 1 83 . CYS . 6227 1 84 . ASP . 6227 1 85 . ILE . 6227 1 86 . THR . 6227 1 87 . ILE . 6227 1 88 . ILE . 6227 1 89 . LEU . 6227 1 90 . SER . 6227 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 6227 1 . LYS 2 2 6227 1 . LYS 3 3 6227 1 . ALA 4 4 6227 1 . VAL 5 5 6227 1 . ILE 6 6 6227 1 . ASN 7 7 6227 1 . GLY 8 8 6227 1 . GLU 9 9 6227 1 . GLN 10 10 6227 1 . ILE 11 11 6227 1 . ARG 12 12 6227 1 . SER 13 13 6227 1 . ILE 14 14 6227 1 . SER 15 15 6227 1 . ASP 16 16 6227 1 . LEU 17 17 6227 1 . HIS 18 18 6227 1 . GLN 19 19 6227 1 . THR 20 20 6227 1 . LEU 21 21 6227 1 . LYS 22 22 6227 1 . LYS 23 23 6227 1 . GLU 24 24 6227 1 . LEU 25 25 6227 1 . ALA 26 26 6227 1 . LEU 27 27 6227 1 . PRO 28 28 6227 1 . GLU 29 29 6227 1 . TYR 30 30 6227 1 . TYR 31 31 6227 1 . GLY 32 32 6227 1 . GLU 33 33 6227 1 . ASN 34 34 6227 1 . LEU 35 35 6227 1 . ASP 36 36 6227 1 . ALA 37 37 6227 1 . LEU 38 38 6227 1 . TRP 39 39 6227 1 . ASP 40 40 6227 1 . CYS 41 41 6227 1 . LEU 42 42 6227 1 . THR 43 43 6227 1 . GLY 44 44 6227 1 . TRP 45 45 6227 1 . VAL 46 46 6227 1 . GLU 47 47 6227 1 . TYR 48 48 6227 1 . PRO 49 49 6227 1 . LEU 50 50 6227 1 . VAL 51 51 6227 1 . LEU 52 52 6227 1 . GLU 53 53 6227 1 . TRP 54 54 6227 1 . ARG 55 55 6227 1 . GLN 56 56 6227 1 . PHE 57 57 6227 1 . GLU 58 58 6227 1 . GLN 59 59 6227 1 . SER 60 60 6227 1 . LYS 61 61 6227 1 . GLN 62 62 6227 1 . LEU 63 63 6227 1 . THR 64 64 6227 1 . GLU 65 65 6227 1 . ASN 66 66 6227 1 . GLY 67 67 6227 1 . ALA 68 68 6227 1 . GLU 69 69 6227 1 . SER 70 70 6227 1 . VAL 71 71 6227 1 . LEU 72 72 6227 1 . GLN 73 73 6227 1 . VAL 74 74 6227 1 . PHE 75 75 6227 1 . ARG 76 76 6227 1 . GLU 77 77 6227 1 . ALA 78 78 6227 1 . LYS 79 79 6227 1 . ALA 80 80 6227 1 . GLU 81 81 6227 1 . GLY 82 82 6227 1 . CYS 83 83 6227 1 . ASP 84 84 6227 1 . ILE 85 85 6227 1 . THR 86 86 6227 1 . ILE 87 87 6227 1 . ILE 88 88 6227 1 . LEU 89 89 6227 1 . SER 90 90 6227 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6227 _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 $Barstar . 1390 . . 'Bacillus amyloliquefaciens' 'Bacillus amyloliquefaciens' . . Eubacteria . Bacillus amyloliquefaciens . . . . . . . . . . . . . . . . . . . . . 6227 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 6227 _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 $Barstar . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli MM294 . . . . . . . . . . . . plasmid . . pMT316 . . . . . . 6227 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6227 _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 Barstar '[U-95% 13C; U-90% 15N]' . . 1 $Barstar . . 1.1 . . mM . . . . 6227 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond_1 _Sample_condition_list.Entry_ID 6227 _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 6.5 0.1 na 6227 1 temperature 298 0.5 K 6227 1 pressure 760 . mmHg 6227 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6227 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1B _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 6227 1 stop_ save_ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 6227 _Software.ID 2 _Software.Name Felix _Software.Version 2002 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data processing' 6227 2 analysis 6227 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6227 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity-Plus _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 6227 _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 Varian Unity-Plus . 600 . . . 6227 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 6227 _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 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6227 1 2 HNN . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6227 1 3 HN(C)N . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6227 1 4 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6227 1 5 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6227 1 6 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6227 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 6227 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6227 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HNN _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6227 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HN(C)N _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6227 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6227 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name CBCANH _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 . _NMR_spec_expt.NMR_spectrometer_label . _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 6227 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 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 . _NMR_spec_expt.NMR_spectrometer_label . _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 6227 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 internal . parallel . . . . . . 6227 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.251449530 internal . parallel . . . . . . 6227 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 internal . parallel . . . . . . 6227 1 stop_ save_ save_chemical_shift_reference_2 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_2 _Chem_shift_reference.Entry_ID 6227 _Chem_shift_reference.ID 2 _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 protons' . . . . ppm 0.00 internal direct 1.000000000 internal . parallel . . . . . . 6227 2 C 13 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 0.251449530 internal . parallel . . . . . . 6227 2 N 15 TSP 'methyl protons' . . . . ppm 0.00 internal indirect 0.101329118 internal . parallel . . . . . . 6227 2 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6227 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1H-15N HSQC' 1 $sample_1 . 6227 1 2 HNN 1 $sample_1 . 6227 1 3 HN(C)N 1 $sample_1 . 6227 1 4 HNCO 1 $sample_1 . 6227 1 5 CBCANH 1 $sample_1 . 6227 1 6 CBCA(CO)NH 1 $sample_1 . 6227 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 2 2 LYS H H 1 8.68 0.02 . 1 . . . . . . . . 6227 1 2 . 1 1 2 2 LYS C C 13 177.43 0.10 . 1 . . . . . . . . 6227 1 3 . 1 1 2 2 LYS CA C 13 56.54 0.10 . 1 . . . . . . . . 6227 1 4 . 1 1 2 2 LYS CB C 13 33.41 0.10 . 1 . . . . . . . . 6227 1 5 . 1 1 2 2 LYS N N 15 123.67 0.05 . 1 . . . . . . . . 6227 1 6 . 1 1 3 3 LYS H H 1 8.58 0.02 . 1 . . . . . . . . 6227 1 7 . 1 1 3 3 LYS C C 13 176.97 0.10 . 1 . . . . . . . . 6227 1 8 . 1 1 3 3 LYS CA C 13 56.88 0.10 . 1 . . . . . . . . 6227 1 9 . 1 1 3 3 LYS CB C 13 33.05 0.10 . 1 . . . . . . . . 6227 1 10 . 1 1 3 3 LYS N N 15 124.10 0.05 . 1 . . . . . . . . 6227 1 11 . 1 1 4 4 ALA H H 1 8.58 0.02 . 1 . . . . . . . . 6227 1 12 . 1 1 4 4 ALA C C 13 177.61 0.10 . 1 . . . . . . . . 6227 1 13 . 1 1 4 4 ALA CA C 13 52.47 0.10 . 1 . . . . . . . . 6227 1 14 . 1 1 4 4 ALA CB C 13 19.41 0.10 . 1 . . . . . . . . 6227 1 15 . 1 1 4 4 ALA N N 15 126.59 0.05 . 1 . . . . . . . . 6227 1 16 . 1 1 5 5 VAL H H 1 8.34 0.02 . 1 . . . . . . . . 6227 1 17 . 1 1 5 5 VAL C C 13 176.19 0.10 . 1 . . . . . . . . 6227 1 18 . 1 1 5 5 VAL CA C 13 62.78 0.10 . 1 . . . . . . . . 6227 1 19 . 1 1 5 5 VAL CB C 13 33.11 0.10 . 1 . . . . . . . . 6227 1 20 . 1 1 5 5 VAL N N 15 120.97 0.05 . 1 . . . . . . . . 6227 1 21 . 1 1 6 6 ILE H H 1 8.44 0.02 . 1 . . . . . . . . 6227 1 22 . 1 1 6 6 ILE C C 13 176.56 0.10 . 1 . . . . . . . . 6227 1 23 . 1 1 6 6 ILE CA C 13 61.25 0.10 . 1 . . . . . . . . 6227 1 24 . 1 1 6 6 ILE CB C 13 39.16 0.10 . 1 . . . . . . . . 6227 1 25 . 1 1 6 6 ILE N N 15 125.73 0.05 . 1 . . . . . . . . 6227 1 26 . 1 1 7 7 ASN H H 1 8.71 0.02 . 1 . . . . . . . . 6227 1 27 . 1 1 7 7 ASN C C 13 175.06 0.10 . 1 . . . . . . . . 6227 1 28 . 1 1 7 7 ASN CA C 13 52.80 0.10 . 1 . . . . . . . . 6227 1 29 . 1 1 7 7 ASN CB C 13 39.31 0.10 . 1 . . . . . . . . 6227 1 30 . 1 1 7 7 ASN N N 15 122.99 0.05 . 1 . . . . . . . . 6227 1 31 . 1 1 8 8 GLY H H 1 8.56 0.02 . 1 . . . . . . . . 6227 1 32 . 1 1 8 8 GLY C C 13 173.99 0.10 . 1 . . . . . . . . 6227 1 33 . 1 1 8 8 GLY CA C 13 45.48 0.10 . 1 . . . . . . . . 6227 1 34 . 1 1 8 8 GLY N N 15 110.19 0.05 . 1 . . . . . . . . 6227 1 35 . 1 1 9 9 GLU H H 1 8.41 0.02 . 1 . . . . . . . . 6227 1 36 . 1 1 9 9 GLU C C 13 176.57 0.10 . 1 . . . . . . . . 6227 1 37 . 1 1 9 9 GLU CA C 13 56.01 0.10 . 1 . . . . . . . . 6227 1 38 . 1 1 9 9 GLU CB C 13 28.91 0.10 . 1 . . . . . . . . 6227 1 39 . 1 1 9 9 GLU N N 15 121.00 0.05 . 1 . . . . . . . . 6227 1 40 . 1 1 10 10 GLN H H 1 8.59 0.02 . 1 . . . . . . . . 6227 1 41 . 1 1 10 10 GLN C C 13 175.76 0.10 . 1 . . . . . . . . 6227 1 42 . 1 1 10 10 GLN CA C 13 55.72 0.10 . 1 . . . . . . . . 6227 1 43 . 1 1 10 10 GLN CB C 13 29.78 0.10 . 1 . . . . . . . . 6227 1 44 . 1 1 10 10 GLN N N 15 122.17 0.05 . 1 . . . . . . . . 6227 1 45 . 1 1 11 11 ILE H H 1 8.39 0.02 . 1 . . . . . . . . 6227 1 46 . 1 1 11 11 ILE C C 13 176.43 0.10 . 1 . . . . . . . . 6227 1 47 . 1 1 11 11 ILE CA C 13 62.11 0.10 . 1 . . . . . . . . 6227 1 48 . 1 1 11 11 ILE CB C 13 38.49 0.10 . 1 . . . . . . . . 6227 1 49 . 1 1 11 11 ILE N N 15 122.56 0.05 . 1 . . . . . . . . 6227 1 50 . 1 1 12 12 ARG H H 1 8.66 0.02 . 1 . . . . . . . . 6227 1 51 . 1 1 12 12 ARG C C 13 176.60 0.10 . 1 . . . . . . . . 6227 1 52 . 1 1 12 12 ARG CA C 13 56.91 0.10 . 1 . . . . . . . . 6227 1 53 . 1 1 12 12 ARG CB C 13 30.56 0.10 . 1 . . . . . . . . 6227 1 54 . 1 1 12 12 ARG N N 15 126.33 0.05 . 1 . . . . . . . . 6227 1 55 . 1 1 13 13 SER H H 1 8.48 0.02 . 1 . . . . . . . . 6227 1 56 . 1 1 13 13 SER C C 13 174.28 0.10 . 1 . . . . . . . . 6227 1 57 . 1 1 13 13 SER CA C 13 58.34 0.10 . 1 . . . . . . . . 6227 1 58 . 1 1 13 13 SER CB C 13 64.26 0.10 . 1 . . . . . . . . 6227 1 59 . 1 1 13 13 SER N N 15 119.25 0.05 . 1 . . . . . . . . 6227 1 60 . 1 1 14 14 ILE H H 1 8.52 0.02 . 1 . . . . . . . . 6227 1 61 . 1 1 14 14 ILE C C 13 176.83 0.10 . 1 . . . . . . . . 6227 1 62 . 1 1 14 14 ILE CA C 13 62.30 0.10 . 1 . . . . . . . . 6227 1 63 . 1 1 14 14 ILE CB C 13 38.46 0.10 . 1 . . . . . . . . 6227 1 64 . 1 1 14 14 ILE N N 15 123.14 0.05 . 1 . . . . . . . . 6227 1 65 . 1 1 15 15 SER H H 1 8.42 0.02 . 1 . . . . . . . . 6227 1 66 . 1 1 15 15 SER C C 13 175.15 0.10 . 1 . . . . . . . . 6227 1 67 . 1 1 15 15 SER CA C 13 59.50 0.10 . 1 . . . . . . . . 6227 1 68 . 1 1 15 15 SER CB C 13 63.58 0.10 . 1 . . . . . . . . 6227 1 69 . 1 1 15 15 SER N N 15 119.68 0.05 . 1 . . . . . . . . 6227 1 70 . 1 1 16 16 ASP H H 1 8.36 0.02 . 1 . . . . . . . . 6227 1 71 . 1 1 16 16 ASP C C 13 175.01 0.10 . 1 . . . . . . . . 6227 1 72 . 1 1 16 16 ASP CA C 13 52.44 0.10 . 1 . . . . . . . . 6227 1 73 . 1 1 16 16 ASP CB C 13 38.09 0.10 . 1 . . . . . . . . 6227 1 74 . 1 1 16 16 ASP N N 15 122.85 0.05 . 1 . . . . . . . . 6227 1 75 . 1 1 17 17 LEU H H 1 8.23 0.02 . 1 . . . . . . . . 6227 1 76 . 1 1 17 17 LEU C C 13 177.40 0.10 . 1 . . . . . . . . 6227 1 77 . 1 1 17 17 LEU CA C 13 55.23 0.10 . 1 . . . . . . . . 6227 1 78 . 1 1 17 17 LEU CB C 13 42.82 0.10 . 1 . . . . . . . . 6227 1 79 . 1 1 17 17 LEU N N 15 121.93 0.05 . 1 . . . . . . . . 6227 1 80 . 1 1 18 18 HIS H H 1 8.60 0.02 . 1 . . . . . . . . 6227 1 81 . 1 1 18 18 HIS C C 13 174.61 0.10 . 1 . . . . . . . . 6227 1 82 . 1 1 18 18 HIS CA C 13 56.07 0.10 . 1 . . . . . . . . 6227 1 83 . 1 1 18 18 HIS CB C 13 28.89 0.10 . 1 . . . . . . . . 6227 1 84 . 1 1 18 18 HIS N N 15 120.09 0.05 . 1 . . . . . . . . 6227 1 85 . 1 1 19 19 GLN H H 1 8.38 0.02 . 1 . . . . . . . . 6227 1 86 . 1 1 19 19 GLN C C 13 176.02 0.10 . 1 . . . . . . . . 6227 1 87 . 1 1 19 19 GLN CA C 13 56.67 0.10 . 1 . . . . . . . . 6227 1 88 . 1 1 19 19 GLN CB C 13 29.67 0.10 . 1 . . . . . . . . 6227 1 89 . 1 1 19 19 GLN N N 15 121.70 0.05 . 1 . . . . . . . . 6227 1 90 . 1 1 20 20 THR H H 1 8.40 0.02 . 1 . . . . . . . . 6227 1 91 . 1 1 20 20 THR C C 13 175.06 0.10 . 1 . . . . . . . . 6227 1 92 . 1 1 20 20 THR CA C 13 62.33 0.10 . 1 . . . . . . . . 6227 1 93 . 1 1 20 20 THR CB C 13 69.77 0.10 . 1 . . . . . . . . 6227 1 94 . 1 1 20 20 THR N N 15 116.02 0.05 . 1 . . . . . . . . 6227 1 95 . 1 1 21 21 LEU H H 1 8.45 0.02 . 1 . . . . . . . . 6227 1 96 . 1 1 21 21 LEU C C 13 177.78 0.10 . 1 . . . . . . . . 6227 1 97 . 1 1 21 21 LEU CA C 13 55.28 0.10 . 1 . . . . . . . . 6227 1 98 . 1 1 21 21 LEU CB C 13 42.64 0.10 . 1 . . . . . . . . 6227 1 99 . 1 1 21 21 LEU N N 15 125.66 0.05 . 1 . . . . . . . . 6227 1 100 . 1 1 22 22 LYS H H 1 8.57 0.02 . 1 . . . . . . . . 6227 1 101 . 1 1 22 22 LYS C C 13 177.15 0.10 . 1 . . . . . . . . 6227 1 102 . 1 1 22 22 LYS CA C 13 57.35 0.10 . 1 . . . . . . . . 6227 1 103 . 1 1 22 22 LYS CB C 13 32.73 0.10 . 1 . . . . . . . . 6227 1 104 . 1 1 22 22 LYS N N 15 123.69 0.05 . 1 . . . . . . . . 6227 1 105 . 1 1 23 23 LYS H H 1 8.52 0.02 . 1 . . . . . . . . 6227 1 106 . 1 1 23 23 LYS C C 13 177.22 0.10 . 1 . . . . . . . . 6227 1 107 . 1 1 23 23 LYS CA C 13 57.40 0.10 . 1 . . . . . . . . 6227 1 108 . 1 1 23 23 LYS CB C 13 32.90 0.10 . 1 . . . . . . . . 6227 1 109 . 1 1 23 23 LYS N N 15 124.49 0.05 . 1 . . . . . . . . 6227 1 110 . 1 1 24 24 GLU H H 1 8.31 0.02 . 1 . . . . . . . . 6227 1 111 . 1 1 24 24 GLU C C 13 176.44 0.10 . 1 . . . . . . . . 6227 1 112 . 1 1 24 24 GLU CA C 13 55.68 0.10 . 1 . . . . . . . . 6227 1 113 . 1 1 24 24 GLU CB C 13 29.08 0.10 . 1 . . . . . . . . 6227 1 114 . 1 1 24 24 GLU N N 15 122.50 0.05 . 1 . . . . . . . . 6227 1 115 . 1 1 25 25 LEU H H 1 8.47 0.02 . 1 . . . . . . . . 6227 1 116 . 1 1 25 25 LEU C C 13 178.02 0.10 . 1 . . . . . . . . 6227 1 117 . 1 1 25 25 LEU CA C 13 55.18 0.10 . 1 . . . . . . . . 6227 1 118 . 1 1 25 25 LEU CB C 13 42.27 0.10 . 1 . . . . . . . . 6227 1 119 . 1 1 25 25 LEU N N 15 124.39 0.05 . 1 . . . . . . . . 6227 1 120 . 1 1 26 26 ALA H H 1 8.40 0.02 . 1 . . . . . . . . 6227 1 121 . 1 1 26 26 ALA C C 13 178.37 0.10 . 1 . . . . . . . . 6227 1 122 . 1 1 26 26 ALA CA C 13 53.35 0.10 . 1 . . . . . . . . 6227 1 123 . 1 1 26 26 ALA CB C 13 18.94 0.10 . 1 . . . . . . . . 6227 1 124 . 1 1 26 26 ALA N N 15 125.33 0.05 . 1 . . . . . . . . 6227 1 125 . 1 1 27 27 LEU H H 1 8.23 0.02 . 1 . . . . . . . . 6227 1 126 . 1 1 27 27 LEU C C 13 176.97 0.10 . 1 . . . . . . . . 6227 1 127 . 1 1 27 27 LEU CA C 13 54.93 0.10 . 1 . . . . . . . . 6227 1 128 . 1 1 27 27 LEU CB C 13 42.86 0.10 . 1 . . . . . . . . 6227 1 129 . 1 1 27 27 LEU N N 15 122.73 0.05 . 1 . . . . . . . . 6227 1 130 . 1 1 28 28 PRO C C 13 176.47 0.10 . 1 . . . . . . . . 6227 1 131 . 1 1 28 28 PRO CA C 13 64.11 0.10 . 1 . . . . . . . . 6227 1 132 . 1 1 28 28 PRO CB C 13 31.81 0.05 . 1 . . . . . . . . 6227 1 133 . 1 1 29 29 GLU H H 1 8.66 0.02 . 1 . . . . . . . . 6227 1 134 . 1 1 29 29 GLU C C 13 173.79 0.10 . 1 . . . . . . . . 6227 1 135 . 1 1 29 29 GLU CA C 13 54.53 0.10 . 1 . . . . . . . . 6227 1 136 . 1 1 29 29 GLU CB C 13 28.69 0.10 . 1 . . . . . . . . 6227 1 137 . 1 1 29 29 GLU N N 15 123.49 0.05 . 1 . . . . . . . . 6227 1 138 . 1 1 30 30 TYR H H 1 8.21 0.02 . 1 . . . . . . . . 6227 1 139 . 1 1 30 30 TYR C C 13 175.70 0.10 . 1 . . . . . . . . 6227 1 140 . 1 1 30 30 TYR CA C 13 58.07 0.10 . 1 . . . . . . . . 6227 1 141 . 1 1 30 30 TYR CB C 13 39.01 0.10 . 1 . . . . . . . . 6227 1 142 . 1 1 30 30 TYR N N 15 120.97 0.05 . 1 . . . . . . . . 6227 1 143 . 1 1 31 31 TYR H H 1 8.32 0.02 . 1 . . . . . . . . 6227 1 144 . 1 1 31 31 TYR C C 13 175.57 0.10 . 1 . . . . . . . . 6227 1 145 . 1 1 31 31 TYR CA C 13 58.00 0.10 . 1 . . . . . . . . 6227 1 146 . 1 1 31 31 TYR CB C 13 39.07 0.10 . 1 . . . . . . . . 6227 1 147 . 1 1 31 31 TYR N N 15 123.43 0.05 . 1 . . . . . . . . 6227 1 148 . 1 1 32 32 GLY H H 1 7.84 0.02 . 1 . . . . . . . . 6227 1 149 . 1 1 32 32 GLY C C 13 173.73 0.10 . 1 . . . . . . . . 6227 1 150 . 1 1 32 32 GLY CA C 13 45.16 0.10 . 1 . . . . . . . . 6227 1 151 . 1 1 32 32 GLY N N 15 110.02 0.05 . 1 . . . . . . . . 6227 1 152 . 1 1 33 33 GLU H H 1 8.42 0.02 . 1 . . . . . . . . 6227 1 153 . 1 1 33 33 GLU C C 13 176.19 0.10 . 1 . . . . . . . . 6227 1 154 . 1 1 33 33 GLU CA C 13 55.82 0.10 . 1 . . . . . . . . 6227 1 155 . 1 1 33 33 GLU CB C 13 29.23 0.10 . 1 . . . . . . . . 6227 1 156 . 1 1 33 33 GLU N N 15 120.83 0.05 . 1 . . . . . . . . 6227 1 157 . 1 1 34 34 ASN H H 1 8.70 0.02 . 1 . . . . . . . . 6227 1 158 . 1 1 34 34 ASN C C 13 175.15 0.10 . 1 . . . . . . . . 6227 1 159 . 1 1 34 34 ASN CA C 13 52.68 0.10 . 1 . . . . . . . . 6227 1 160 . 1 1 34 34 ASN CB C 13 39.31 0.10 . 1 . . . . . . . . 6227 1 161 . 1 1 34 34 ASN N N 15 120.19 0.05 . 1 . . . . . . . . 6227 1 162 . 1 1 35 35 LEU H H 1 8.41 0.02 . 1 . . . . . . . . 6227 1 163 . 1 1 35 35 LEU C C 13 177.79 0.10 . 1 . . . . . . . . 6227 1 164 . 1 1 35 35 LEU CA C 13 55.36 0.10 . 1 . . . . . . . . 6227 1 165 . 1 1 35 35 LEU CB C 13 42.05 0.10 . 1 . . . . . . . . 6227 1 166 . 1 1 35 35 LEU N N 15 123.79 0.05 . 1 . . . . . . . . 6227 1 167 . 1 1 36 36 ASP H H 1 8.40 0.02 . 1 . . . . . . . . 6227 1 168 . 1 1 36 36 ASP C C 13 175.59 0.10 . 1 . . . . . . . . 6227 1 169 . 1 1 36 36 ASP CA C 13 52.63 0.10 . 1 . . . . . . . . 6227 1 170 . 1 1 36 36 ASP CB C 13 37.78 0.10 . 1 . . . . . . . . 6227 1 171 . 1 1 36 36 ASP N N 15 120.65 0.05 . 1 . . . . . . . . 6227 1 172 . 1 1 37 37 ALA H H 1 8.15 0.02 . 1 . . . . . . . . 6227 1 173 . 1 1 37 37 ALA C C 13 177.76 0.10 . 1 . . . . . . . . 6227 1 174 . 1 1 37 37 ALA CA C 13 53.16 0.10 . 1 . . . . . . . . 6227 1 175 . 1 1 37 37 ALA CB C 13 19.66 0.10 . 1 . . . . . . . . 6227 1 176 . 1 1 37 37 ALA N N 15 121.50 0.05 . 1 . . . . . . . . 6227 1 177 . 1 1 38 38 LEU H H 1 8.17 0.02 . 1 . . . . . . . . 6227 1 178 . 1 1 38 38 LEU C C 13 176.54 0.10 . 1 . . . . . . . . 6227 1 179 . 1 1 38 38 LEU CA C 13 54.94 0.10 . 1 . . . . . . . . 6227 1 180 . 1 1 38 38 LEU CB C 13 42.76 0.10 . 1 . . . . . . . . 6227 1 181 . 1 1 38 38 LEU N N 15 120.89 0.05 . 1 . . . . . . . . 6227 1 182 . 1 1 39 39 TRP H H 1 8.21 0.02 . 1 . . . . . . . . 6227 1 183 . 1 1 39 39 TRP C C 13 176.53 0.10 . 1 . . . . . . . . 6227 1 184 . 1 1 39 39 TRP CA C 13 58.04 0.10 . 1 . . . . . . . . 6227 1 185 . 1 1 39 39 TRP CB C 13 30.16 0.10 . 1 . . . . . . . . 6227 1 186 . 1 1 39 39 TRP N N 15 122.38 0.05 . 1 . . . . . . . . 6227 1 187 . 1 1 40 40 ASP H H 1 8.08 0.02 . 1 . . . . . . . . 6227 1 188 . 1 1 40 40 ASP C C 13 175.13 0.10 . 1 . . . . . . . . 6227 1 189 . 1 1 40 40 ASP CA C 13 53.42 0.10 . 1 . . . . . . . . 6227 1 190 . 1 1 40 40 ASP CB C 13 37.89 0.10 . 1 . . . . . . . . 6227 1 191 . 1 1 40 40 ASP N N 15 122.93 0.05 . 1 . . . . . . . . 6227 1 192 . 1 1 41 41 CYS H H 1 8.10 0.02 . 1 . . . . . . . . 6227 1 193 . 1 1 41 41 CYS C C 13 174.82 0.10 . 1 . . . . . . . . 6227 1 194 . 1 1 41 41 CYS CA C 13 59.22 0.10 . 1 . . . . . . . . 6227 1 195 . 1 1 41 41 CYS CB C 13 27.79 0.10 . 1 . . . . . . . . 6227 1 196 . 1 1 41 41 CYS N N 15 123.79 0.05 . 1 . . . . . . . . 6227 1 197 . 1 1 42 42 LEU H H 1 8.25 0.02 . 1 . . . . . . . . 6227 1 198 . 1 1 42 42 LEU C C 13 177.80 0.10 . 1 . . . . . . . . 6227 1 199 . 1 1 42 42 LEU CA C 13 55.08 0.10 . 1 . . . . . . . . 6227 1 200 . 1 1 42 42 LEU CB C 13 42.75 0.10 . 1 . . . . . . . . 6227 1 201 . 1 1 42 42 LEU N N 15 119.66 0.05 . 1 . . . . . . . . 6227 1 202 . 1 1 43 43 THR H H 1 8.19 0.02 . 1 . . . . . . . . 6227 1 203 . 1 1 43 43 THR C C 13 174.75 0.10 . 1 . . . . . . . . 6227 1 204 . 1 1 43 43 THR CA C 13 62.20 0.10 . 1 . . . . . . . . 6227 1 205 . 1 1 43 43 THR CB C 13 69.50 0.10 . 1 . . . . . . . . 6227 1 206 . 1 1 43 43 THR N N 15 113.95 0.05 . 1 . . . . . . . . 6227 1 207 . 1 1 44 44 GLY H H 1 8.38 0.02 . 1 . . . . . . . . 6227 1 208 . 1 1 44 44 GLY C C 13 173.86 0.10 . 1 . . . . . . . . 6227 1 209 . 1 1 44 44 GLY CA C 13 44.82 0.10 . 1 . . . . . . . . 6227 1 210 . 1 1 44 44 GLY N N 15 111.35 0.05 . 1 . . . . . . . . 6227 1 211 . 1 1 45 45 TRP H H 1 8.17 0.02 . 1 . . . . . . . . 6227 1 212 . 1 1 45 45 TRP C C 13 176.52 0.10 . 1 . . . . . . . . 6227 1 213 . 1 1 45 45 TRP CA C 13 57.24 0.10 . 1 . . . . . . . . 6227 1 214 . 1 1 45 45 TRP CB C 13 29.90 0.10 . 1 . . . . . . . . 6227 1 215 . 1 1 45 45 TRP N N 15 121.87 0.05 . 1 . . . . . . . . 6227 1 216 . 1 1 46 46 VAL H H 1 8.08 0.02 . 1 . . . . . . . . 6227 1 217 . 1 1 46 46 VAL C C 13 176.29 0.10 . 1 . . . . . . . . 6227 1 218 . 1 1 46 46 VAL CA C 13 63.06 0.10 . 1 . . . . . . . . 6227 1 219 . 1 1 46 46 VAL CB C 13 32.40 0.10 . 1 . . . . . . . . 6227 1 220 . 1 1 46 46 VAL N N 15 123.46 0.05 . 1 . . . . . . . . 6227 1 221 . 1 1 47 47 GLU H H 1 8.34 0.02 . 1 . . . . . . . . 6227 1 222 . 1 1 47 47 GLU C C 13 175.43 0.10 . 1 . . . . . . . . 6227 1 223 . 1 1 47 47 GLU CA C 13 55.64 0.10 . 1 . . . . . . . . 6227 1 224 . 1 1 47 47 GLU CB C 13 29.10 0.10 . 1 . . . . . . . . 6227 1 225 . 1 1 47 47 GLU N N 15 125.04 0.05 . 1 . . . . . . . . 6227 1 226 . 1 1 48 48 TYR H H 1 8.35 0.02 . 1 . . . . . . . . 6227 1 227 . 1 1 48 48 TYR C C 13 175.45 0.10 . 1 . . . . . . . . 6227 1 228 . 1 1 48 48 TYR CA C 13 58.62 0.10 . 1 . . . . . . . . 6227 1 229 . 1 1 48 48 TYR CB C 13 38.94 0.10 . 1 . . . . . . . . 6227 1 230 . 1 1 48 48 TYR N N 15 121.64 0.05 . 1 . . . . . . . . 6227 1 231 . 1 1 49 49 PRO C C 13 177.26 0.10 . 1 . . . . . . . . 6227 1 232 . 1 1 49 49 PRO CA C 13 63.89 0.10 . 1 . . . . . . . . 6227 1 233 . 1 1 49 49 PRO CB C 13 31.86 0.05 . 1 . . . . . . . . 6227 1 234 . 1 1 50 50 LEU H H 1 8.44 0.02 . 1 . . . . . . . . 6227 1 235 . 1 1 50 50 LEU C C 13 174.93 0.10 . 1 . . . . . . . . 6227 1 236 . 1 1 50 50 LEU CA C 13 53.27 0.10 . 1 . . . . . . . . 6227 1 237 . 1 1 50 50 LEU CB C 13 42.19 0.10 . 1 . . . . . . . . 6227 1 238 . 1 1 50 50 LEU N N 15 123.14 0.05 . 1 . . . . . . . . 6227 1 239 . 1 1 51 51 VAL H H 1 8.32 0.02 . 1 . . . . . . . . 6227 1 240 . 1 1 51 51 VAL C C 13 176.38 0.10 . 1 . . . . . . . . 6227 1 241 . 1 1 51 51 VAL CA C 13 61.86 0.10 . 1 . . . . . . . . 6227 1 242 . 1 1 51 51 VAL CB C 13 33.25 0.10 . 1 . . . . . . . . 6227 1 243 . 1 1 51 51 VAL N N 15 123.79 0.05 . 1 . . . . . . . . 6227 1 244 . 1 1 52 52 LEU H H 1 8.45 0.02 . 1 . . . . . . . . 6227 1 245 . 1 1 52 52 LEU C C 13 177.38 0.10 . 1 . . . . . . . . 6227 1 246 . 1 1 52 52 LEU CA C 13 55.80 0.10 . 1 . . . . . . . . 6227 1 247 . 1 1 52 52 LEU CB C 13 42.06 0.10 . 1 . . . . . . . . 6227 1 248 . 1 1 52 52 LEU N N 15 126.92 0.05 . 1 . . . . . . . . 6227 1 249 . 1 1 53 53 GLU H H 1 8.52 0.02 . 1 . . . . . . . . 6227 1 250 . 1 1 53 53 GLU C C 13 175.89 0.10 . 1 . . . . . . . . 6227 1 251 . 1 1 53 53 GLU CA C 13 55.49 0.10 . 1 . . . . . . . . 6227 1 252 . 1 1 53 53 GLU CB C 13 28.57 0.10 . 1 . . . . . . . . 6227 1 253 . 1 1 53 53 GLU N N 15 122.40 0.05 . 1 . . . . . . . . 6227 1 254 . 1 1 54 54 TRP H H 1 8.38 0.02 . 1 . . . . . . . . 6227 1 255 . 1 1 54 54 TRP C C 13 176.00 0.10 . 1 . . . . . . . . 6227 1 256 . 1 1 54 54 TRP CA C 13 57.90 0.10 . 1 . . . . . . . . 6227 1 257 . 1 1 54 54 TRP CB C 13 29.83 0.10 . 1 . . . . . . . . 6227 1 258 . 1 1 54 54 TRP N N 15 123.40 0.05 . 1 . . . . . . . . 6227 1 259 . 1 1 55 55 ARG H H 1 8.11 0.02 . 1 . . . . . . . . 6227 1 260 . 1 1 55 55 ARG C C 13 177.27 0.10 . 1 . . . . . . . . 6227 1 261 . 1 1 55 55 ARG CA C 13 56.56 0.10 . 1 . . . . . . . . 6227 1 262 . 1 1 55 55 ARG CB C 13 30.97 0.10 . 1 . . . . . . . . 6227 1 263 . 1 1 55 55 ARG N N 15 122.97 0.05 . 1 . . . . . . . . 6227 1 264 . 1 1 56 56 GLN H H 1 8.23 0.02 . 1 . . . . . . . . 6227 1 265 . 1 1 56 56 GLN C C 13 176.20 0.10 . 1 . . . . . . . . 6227 1 266 . 1 1 56 56 GLN CA C 13 56.86 0.10 . 1 . . . . . . . . 6227 1 267 . 1 1 56 56 GLN CB C 13 28.93 0.10 . 1 . . . . . . . . 6227 1 268 . 1 1 56 56 GLN N N 15 121.03 0.05 . 1 . . . . . . . . 6227 1 269 . 1 1 57 57 PHE H H 1 8.36 0.02 . 1 . . . . . . . . 6227 1 270 . 1 1 57 57 PHE C C 13 176.21 0.10 . 1 . . . . . . . . 6227 1 271 . 1 1 57 57 PHE CA C 13 58.58 0.10 . 1 . . . . . . . . 6227 1 272 . 1 1 57 57 PHE CB C 13 39.47 0.10 . 1 . . . . . . . . 6227 1 273 . 1 1 57 57 PHE N N 15 121.50 0.05 . 1 . . . . . . . . 6227 1 274 . 1 1 58 58 GLU H H 1 8.35 0.02 . 1 . . . . . . . . 6227 1 275 . 1 1 58 58 GLU C C 13 176.15 0.10 . 1 . . . . . . . . 6227 1 276 . 1 1 58 58 GLU CA C 13 56.68 0.10 . 1 . . . . . . . . 6227 1 277 . 1 1 58 58 GLU CB C 13 28.45 0.10 . 1 . . . . . . . . 6227 1 278 . 1 1 58 58 GLU N N 15 123.43 0.05 . 1 . . . . . . . . 6227 1 279 . 1 1 59 59 GLN H H 1 8.56 0.02 . 1 . . . . . . . . 6227 1 280 . 1 1 59 59 GLN C C 13 176.43 0.10 . 1 . . . . . . . . 6227 1 281 . 1 1 59 59 GLN CA C 13 56.92 0.10 . 1 . . . . . . . . 6227 1 282 . 1 1 59 59 GLN CB C 13 29.55 0.10 . 1 . . . . . . . . 6227 1 283 . 1 1 59 59 GLN N N 15 122.03 0.05 . 1 . . . . . . . . 6227 1 284 . 1 1 60 60 SER H H 1 8.48 0.02 . 1 . . . . . . . . 6227 1 285 . 1 1 60 60 SER C C 13 174.84 0.10 . 1 . . . . . . . . 6227 1 286 . 1 1 60 60 SER CA C 13 58.52 0.10 . 1 . . . . . . . . 6227 1 287 . 1 1 60 60 SER CB C 13 64.28 0.10 . 1 . . . . . . . . 6227 1 288 . 1 1 60 60 SER N N 15 119.09 0.05 . 1 . . . . . . . . 6227 1 289 . 1 1 61 61 LYS H H 1 8.40 0.02 . 1 . . . . . . . . 6227 1 290 . 1 1 61 61 LYS C C 13 176.46 0.10 . 1 . . . . . . . . 6227 1 291 . 1 1 61 61 LYS CA C 13 56.45 0.10 . 1 . . . . . . . . 6227 1 292 . 1 1 61 61 LYS CB C 13 33.32 0.10 . 1 . . . . . . . . 6227 1 293 . 1 1 61 61 LYS N N 15 123.90 0.05 . 1 . . . . . . . . 6227 1 294 . 1 1 62 62 GLN H H 1 8.51 0.02 . 1 . . . . . . . . 6227 1 295 . 1 1 62 62 GLN C C 13 176.28 0.10 . 1 . . . . . . . . 6227 1 296 . 1 1 62 62 GLN CA C 13 56.49 0.10 . 1 . . . . . . . . 6227 1 297 . 1 1 62 62 GLN CB C 13 29.08 0.10 . 1 . . . . . . . . 6227 1 298 . 1 1 62 62 GLN N N 15 122.34 0.05 . 1 . . . . . . . . 6227 1 299 . 1 1 63 63 LEU H H 1 8.47 0.02 . 1 . . . . . . . . 6227 1 300 . 1 1 63 63 LEU C C 13 177.58 0.10 . 1 . . . . . . . . 6227 1 301 . 1 1 63 63 LEU CA C 13 55.21 0.10 . 1 . . . . . . . . 6227 1 302 . 1 1 63 63 LEU CB C 13 42.73 0.10 . 1 . . . . . . . . 6227 1 303 . 1 1 63 63 LEU N N 15 124.26 0.05 . 1 . . . . . . . . 6227 1 304 . 1 1 64 64 THR H H 1 8.34 0.02 . 1 . . . . . . . . 6227 1 305 . 1 1 64 64 THR C C 13 175.13 0.10 . 1 . . . . . . . . 6227 1 306 . 1 1 64 64 THR CA C 13 62.41 0.10 . 1 . . . . . . . . 6227 1 307 . 1 1 64 64 THR CB C 13 70.07 0.10 . 1 . . . . . . . . 6227 1 308 . 1 1 64 64 THR N N 15 115.15 0.05 . 1 . . . . . . . . 6227 1 309 . 1 1 65 65 GLU H H 1 8.69 0.02 . 1 . . . . . . . . 6227 1 310 . 1 1 65 65 GLU C C 13 176.49 0.10 . 1 . . . . . . . . 6227 1 311 . 1 1 65 65 GLU CA C 13 56.33 0.10 . 1 . . . . . . . . 6227 1 312 . 1 1 65 65 GLU CB C 13 28.68 0.10 . 1 . . . . . . . . 6227 1 313 . 1 1 65 65 GLU N N 15 123.63 0.05 . 1 . . . . . . . . 6227 1 314 . 1 1 66 66 ASN H H 1 8.62 0.02 . 1 . . . . . . . . 6227 1 315 . 1 1 66 66 ASN C C 13 175.75 0.10 . 1 . . . . . . . . 6227 1 316 . 1 1 66 66 ASN CA C 13 53.54 0.10 . 1 . . . . . . . . 6227 1 317 . 1 1 66 66 ASN CB C 13 38.99 0.10 . 1 . . . . . . . . 6227 1 318 . 1 1 66 66 ASN N N 15 120.09 0.05 . 1 . . . . . . . . 6227 1 319 . 1 1 67 67 GLY H H 1 8.53 0.02 . 1 . . . . . . . . 6227 1 320 . 1 1 67 67 GLY C C 13 174.37 0.10 . 1 . . . . . . . . 6227 1 321 . 1 1 67 67 GLY CA C 13 45.87 0.10 . 1 . . . . . . . . 6227 1 322 . 1 1 67 67 GLY N N 15 109.82 0.05 . 1 . . . . . . . . 6227 1 323 . 1 1 68 68 ALA H H 1 8.38 0.02 . 1 . . . . . . . . 6227 1 324 . 1 1 68 68 ALA C C 13 177.89 0.10 . 1 . . . . . . . . 6227 1 325 . 1 1 68 68 ALA CA C 13 52.42 0.10 . 1 . . . . . . . . 6227 1 326 . 1 1 68 68 ALA CB C 13 19.09 0.10 . 1 . . . . . . . . 6227 1 327 . 1 1 68 68 ALA N N 15 123.28 0.05 . 1 . . . . . . . . 6227 1 328 . 1 1 69 69 GLU H H 1 8.60 0.02 . 1 . . . . . . . . 6227 1 329 . 1 1 69 69 GLU C C 13 175.52 0.10 . 1 . . . . . . . . 6227 1 330 . 1 1 69 69 GLU CA C 13 58.91 0.10 . 1 . . . . . . . . 6227 1 331 . 1 1 69 69 GLU CB C 13 29.21 0.10 . 1 . . . . . . . . 6227 1 332 . 1 1 69 69 GLU N N 15 121.32 0.05 . 1 . . . . . . . . 6227 1 333 . 1 1 70 70 SER H H 1 8.42 0.02 . 1 . . . . . . . . 6227 1 334 . 1 1 70 70 SER C C 13 174.43 0.10 . 1 . . . . . . . . 6227 1 335 . 1 1 70 70 SER CA C 13 58.91 0.10 . 1 . . . . . . . . 6227 1 336 . 1 1 70 70 SER CB C 13 63.62 0.10 . 1 . . . . . . . . 6227 1 337 . 1 1 70 70 SER N N 15 117.22 0.05 . 1 . . . . . . . . 6227 1 338 . 1 1 71 71 VAL H H 1 8.32 0.02 . 1 . . . . . . . . 6227 1 339 . 1 1 71 71 VAL C C 13 176.83 0.10 . 1 . . . . . . . . 6227 1 340 . 1 1 71 71 VAL CA C 13 63.24 0.10 . 1 . . . . . . . . 6227 1 341 . 1 1 71 71 VAL CB C 13 33.01 0.10 . 1 . . . . . . . . 6227 1 342 . 1 1 71 71 VAL N N 15 122.44 0.05 . 1 . . . . . . . . 6227 1 343 . 1 1 72 72 LEU H H 1 8.38 0.02 . 1 . . . . . . . . 6227 1 344 . 1 1 72 72 LEU C C 13 177.65 0.10 . 1 . . . . . . . . 6227 1 345 . 1 1 72 72 LEU CA C 13 55.72 0.10 . 1 . . . . . . . . 6227 1 346 . 1 1 72 72 LEU CB C 13 42.41 0.10 . 1 . . . . . . . . 6227 1 347 . 1 1 72 72 LEU N N 15 126.04 0.05 . 1 . . . . . . . . 6227 1 348 . 1 1 73 73 GLN H H 1 8.55 0.02 . 1 . . . . . . . . 6227 1 349 . 1 1 73 73 GLN C C 13 175.77 0.10 . 1 . . . . . . . . 6227 1 350 . 1 1 73 73 GLN CA C 13 55.76 0.10 . 1 . . . . . . . . 6227 1 351 . 1 1 73 73 GLN CB C 13 29.57 0.10 . 1 . . . . . . . . 6227 1 352 . 1 1 73 73 GLN N N 15 122.81 0.05 . 1 . . . . . . . . 6227 1 353 . 1 1 74 74 VAL H H 1 8.26 0.02 . 1 . . . . . . . . 6227 1 354 . 1 1 74 74 VAL C C 13 175.96 0.10 . 1 . . . . . . . . 6227 1 355 . 1 1 74 74 VAL CA C 13 62.29 0.10 . 1 . . . . . . . . 6227 1 356 . 1 1 74 74 VAL CB C 13 32.91 0.10 . 1 . . . . . . . . 6227 1 357 . 1 1 74 74 VAL N N 15 122.26 0.05 . 1 . . . . . . . . 6227 1 358 . 1 1 75 75 PHE H H 1 8.56 0.02 . 1 . . . . . . . . 6227 1 359 . 1 1 75 75 PHE C C 13 175.98 0.10 . 1 . . . . . . . . 6227 1 360 . 1 1 75 75 PHE CA C 13 58.30 0.10 . 1 . . . . . . . . 6227 1 361 . 1 1 75 75 PHE CB C 13 40.26 0.10 . 1 . . . . . . . . 6227 1 362 . 1 1 75 75 PHE N N 15 125.10 0.05 . 1 . . . . . . . . 6227 1 363 . 1 1 76 76 ARG H H 1 8.31 0.02 . 1 . . . . . . . . 6227 1 364 . 1 1 76 76 ARG C C 13 176.26 0.10 . 1 . . . . . . . . 6227 1 365 . 1 1 76 76 ARG CA C 13 56.77 0.10 . 1 . . . . . . . . 6227 1 366 . 1 1 76 76 ARG CB C 13 30.64 0.10 . 1 . . . . . . . . 6227 1 367 . 1 1 76 76 ARG N N 15 124.92 0.05 . 1 . . . . . . . . 6227 1 368 . 1 1 77 77 GLU H H 1 8.58 0.02 . 1 . . . . . . . . 6227 1 369 . 1 1 77 77 GLU C C 13 175.91 0.10 . 1 . . . . . . . . 6227 1 370 . 1 1 77 77 GLU CA C 13 55.88 0.10 . 1 . . . . . . . . 6227 1 371 . 1 1 77 77 GLU CB C 13 28.75 0.10 . 1 . . . . . . . . 6227 1 372 . 1 1 77 77 GLU N N 15 123.28 0.05 . 1 . . . . . . . . 6227 1 373 . 1 1 78 78 ALA H H 1 8.54 0.02 . 1 . . . . . . . . 6227 1 374 . 1 1 78 78 ALA C C 13 177.94 0.10 . 1 . . . . . . . . 6227 1 375 . 1 1 78 78 ALA CA C 13 53.17 0.10 . 1 . . . . . . . . 6227 1 376 . 1 1 78 78 ALA CB C 13 19.03 0.10 . 1 . . . . . . . . 6227 1 377 . 1 1 78 78 ALA N N 15 126.35 0.05 . 1 . . . . . . . . 6227 1 378 . 1 1 79 79 LYS H H 1 8.54 0.02 . 1 . . . . . . . . 6227 1 379 . 1 1 79 79 LYS C C 13 176.73 0.10 . 1 . . . . . . . . 6227 1 380 . 1 1 79 79 LYS CA C 13 57.02 0.10 . 1 . . . . . . . . 6227 1 381 . 1 1 79 79 LYS CB C 13 33.02 0.10 . 1 . . . . . . . . 6227 1 382 . 1 1 79 79 LYS N N 15 122.20 0.05 . 1 . . . . . . . . 6227 1 383 . 1 1 80 80 ALA H H 1 8.53 0.02 . 1 . . . . . . . . 6227 1 384 . 1 1 80 80 ALA C C 13 177.36 0.10 . 1 . . . . . . . . 6227 1 385 . 1 1 80 80 ALA CA C 13 53.10 0.10 . 1 . . . . . . . . 6227 1 386 . 1 1 80 80 ALA CB C 13 19.48 0.10 . 1 . . . . . . . . 6227 1 387 . 1 1 80 80 ALA N N 15 126.56 0.05 . 1 . . . . . . . . 6227 1 388 . 1 1 81 81 GLU H H 1 8.56 0.02 . 1 . . . . . . . . 6227 1 389 . 1 1 81 81 GLU C C 13 175.56 0.10 . 1 . . . . . . . . 6227 1 390 . 1 1 81 81 GLU CA C 13 55.63 0.10 . 1 . . . . . . . . 6227 1 391 . 1 1 81 81 GLU CB C 13 29.21 0.10 . 1 . . . . . . . . 6227 1 392 . 1 1 81 81 GLU N N 15 121.07 0.05 . 1 . . . . . . . . 6227 1 393 . 1 1 82 82 GLY H H 1 8.56 0.02 . 1 . . . . . . . . 6227 1 394 . 1 1 82 82 GLY C C 13 174.45 0.10 . 1 . . . . . . . . 6227 1 395 . 1 1 82 82 GLY CA C 13 46.05 0.10 . 1 . . . . . . . . 6227 1 396 . 1 1 82 82 GLY N N 15 110.11 0.05 . 1 . . . . . . . . 6227 1 397 . 1 1 83 83 CYS H H 1 8.26 0.02 . 1 . . . . . . . . 6227 1 398 . 1 1 83 83 CYS C C 13 175.60 0.10 . 1 . . . . . . . . 6227 1 399 . 1 1 83 83 CYS CA C 13 59.32 0.10 . 1 . . . . . . . . 6227 1 400 . 1 1 83 83 CYS CB C 13 28.39 0.10 . 1 . . . . . . . . 6227 1 401 . 1 1 83 83 CYS N N 15 123.96 0.05 . 1 . . . . . . . . 6227 1 402 . 1 1 84 84 ASP H H 1 8.59 0.02 . 1 . . . . . . . . 6227 1 403 . 1 1 84 84 ASP C C 13 174.72 0.10 . 1 . . . . . . . . 6227 1 404 . 1 1 84 84 ASP CA C 13 52.37 0.10 . 1 . . . . . . . . 6227 1 405 . 1 1 84 84 ASP CB C 13 38.33 0.10 . 1 . . . . . . . . 6227 1 406 . 1 1 84 84 ASP N N 15 121.11 0.05 . 1 . . . . . . . . 6227 1 407 . 1 1 85 85 ILE H H 1 8.15 0.02 . 1 . . . . . . . . 6227 1 408 . 1 1 85 85 ILE C C 13 176.41 0.10 . 1 . . . . . . . . 6227 1 409 . 1 1 85 85 ILE CA C 13 62.19 0.10 . 1 . . . . . . . . 6227 1 410 . 1 1 85 85 ILE CB C 13 39.03 0.10 . 1 . . . . . . . . 6227 1 411 . 1 1 85 85 ILE N N 15 120.91 0.05 . 1 . . . . . . . . 6227 1 412 . 1 1 86 86 THR H H 1 8.46 0.02 . 1 . . . . . . . . 6227 1 413 . 1 1 86 86 THR C C 13 174.93 0.10 . 1 . . . . . . . . 6227 1 414 . 1 1 86 86 THR CA C 13 61.56 0.10 . 1 . . . . . . . . 6227 1 415 . 1 1 86 86 THR CB C 13 70.11 0.10 . 1 . . . . . . . . 6227 1 416 . 1 1 86 86 THR N N 15 119.39 0.05 . 1 . . . . . . . . 6227 1 417 . 1 1 87 87 ILE H H 1 8.25 0.02 . 1 . . . . . . . . 6227 1 418 . 1 1 87 87 ILE C C 13 176.85 0.10 . 1 . . . . . . . . 6227 1 419 . 1 1 87 87 ILE CA C 13 61.93 0.10 . 1 . . . . . . . . 6227 1 420 . 1 1 87 87 ILE CB C 13 38.97 0.10 . 1 . . . . . . . . 6227 1 421 . 1 1 87 87 ILE N N 15 124.84 0.05 . 1 . . . . . . . . 6227 1 422 . 1 1 88 88 ILE H H 1 8.46 0.02 . 1 . . . . . . . . 6227 1 423 . 1 1 88 88 ILE C C 13 176.75 0.10 . 1 . . . . . . . . 6227 1 424 . 1 1 88 88 ILE CA C 13 61.95 0.10 . 1 . . . . . . . . 6227 1 425 . 1 1 88 88 ILE CB C 13 38.66 0.10 . 1 . . . . . . . . 6227 1 426 . 1 1 88 88 ILE N N 15 127.21 0.05 . 1 . . . . . . . . 6227 1 427 . 1 1 89 89 LEU H H 1 8.59 0.02 . 1 . . . . . . . . 6227 1 428 . 1 1 89 89 LEU C C 13 177.58 0.10 . 1 . . . . . . . . 6227 1 429 . 1 1 89 89 LEU CA C 13 55.92 0.10 . 1 . . . . . . . . 6227 1 430 . 1 1 89 89 LEU CB C 13 42.22 0.10 . 1 . . . . . . . . 6227 1 431 . 1 1 89 89 LEU N N 15 128.76 0.05 . 1 . . . . . . . . 6227 1 432 . 1 1 90 90 SER H H 1 8.11 0.02 . 1 . . . . . . . . 6227 1 433 . 1 1 90 90 SER CA C 13 59.19 0.10 . 1 . . . . . . . . 6227 1 434 . 1 1 90 90 SER CB C 13 63.80 0.10 . 1 . . . . . . . . 6227 1 435 . 1 1 90 90 SER N N 15 121.35 0.05 . 1 . . . . . . . . 6227 1 stop_ save_