data_4273 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4273 _Entry.Title ; Candidacidal Activity Prompted by N-terminus Histatin-like Domain of Human Salivary Mucin (MUC7) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-12-03 _Entry.Accession_date 1998-12-03 _Entry.Last_release_date 1999-11-26 _Entry.Original_release_date 1999-11-26 _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 Tarikere Gururaja . L . 4273 2 Joseph Levine . H . 4273 3 Duy Tran . T . 4273 4 Gowda Naganagowda . A . 4273 5 Kalaiyarasi Ramalingam . . . 4273 6 Narayanan Ramasubbu . . . 4273 7 Michael Levine . J . 4273 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 4273 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 327 4273 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 . . 1999-11-26 1998-12-03 original author . 4273 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4273 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99227076 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Candidacidal Activity Prompted by N-terminus Histatin-like Domain of Human Salivary Mucin (MUC7) ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochim. Biophys. Acta' _Citation.Journal_name_full 'Biochimica et Biophysica Acta' _Citation.Journal_volume 1431 _Citation.Journal_issue 1 _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 107 _Citation.Page_last 119 _Citation.Year 1999 _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 Tarikere Gururaja . L . 4273 1 2 Joseph Levine . H . 4273 1 3 Duy Tran . T . 4273 1 4 Gowda Naganagowda . A . 4273 1 5 Kalaiyarasi Ramalingam . . . 4273 1 6 Narayanan Ramasubbu . . . 4273 1 7 Michael Levine . J . 4273 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Candidacidal activity' 4273 1 'Human Salivary Mucin (MUC7)' 4273 1 'NMR (Nuclear Magnetic Resonance)' 4273 1 'N-terminal Histatin-like Domain' 4273 1 'Peptide synthesis' 4273 1 stop_ save_ save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 4273 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 3286634 _Citation.Full_citation ; F.G. Oppenheim, T. Xu, F.M. McMillan, S.M. Levitz, R.D. Diamond, G.D. Offner, R.F. Troxler, J. Biol. Chem. 263 (1988) 7472-7477. ; _Citation.Title 'Histatins, a novel family of histidine-rich proteins in human parotid secretion. Isolation, characterization, primary structure, and fungistatic effects on Candida albicans.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 263 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0021-9258 _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 7472 _Citation.Page_last 7477 _Citation.Year 1988 _Citation.Details ; Histatins 1, 3, and 5 from human parotid secretion were isolated by gel filtration on Bio-Gel P-2 and reverse phase high performance liquid chromatography. The complete amino acid sequences of histatins determined by automated Edman degradation of the proteins, Staphylococcus aureus V8 protease, and tryptic peptides, are as follows: (Sequence: see text). Histatins 1, 3, and 5 contain 38, 32, and 24 amino acid residues, have molecular weights of 4929, 4063, and 3037, respectively, and contain 7 residues of histidine. Histatin 1 contains 1 mol of phosphate/mol of protein; histatins 3 and 5 lack phosphate. With the exception of Glu (residue 4) and Arg (residue 11) in histatin 1, the first 22 amino acid residues of all three histatins are identical, and the carboxyl-terminal 7 residues of histatins 1 and 3 are also identical. The sequence, -Glu-Phe-Pro-Phe-Tyr-Gly-Asp-Tyr-Gly- (residues 23-29), in histatin 1 is absent in histatin 3; and the sequence, -Gly-Tyr-Arg- (residues 23-25), in histatin 3 is absent in histatin 1. The complete sequence of histatin 5 is contained within the amino terminal 24 residues of histatin 3. The structural data suggest that histatins 1 and 3 are derived from different structural genes, whereas histatin 5 is a proteolytic product of histatin 3. All three histatins exhibit the ability to kill the pathogenic yeast, Candida albicans. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 'F G' Oppenheim F. G. . 4273 2 2 T Xu T. . . 4273 2 3 'F M' McMillian F. M. . 4273 2 4 'S M' Levitz S. M. . 4273 2 5 'R D' Diamond R. D. . 4273 2 6 'G D' Offner G. D. . 4273 2 7 'R F' Troxler R. F. . 4273 2 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 4273 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 1747107 _Citation.Full_citation ; N. Ramasubbu, M.S. Reddy, E.J. Bergey, G. Haraszthy, S-D. Soni, M.J. Levine, Biochem. J. 280 (1991) 341-352. ; _Citation.Title 'Large-scale purification and characterization of the major phosphoproteins and mucins of human submandibular-sublingual saliva.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. J.' _Citation.Journal_name_full 'The Biochemical journal' _Citation.Journal_volume '280 ( Pt 2)' _Citation.Journal_issue . _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 341 _Citation.Page_last 352 _Citation.Year 1991 _Citation.Details ; The major components of human submandibular-sublingual saliva (HSMSL) are mucins, amylases, cystatins, proline-rich proteins and statherin. Structure-function studies of these molecules have been hampered by the small amounts of purified materials that can be isolated from human secretions. The present study describes an integrated purification protocol for the large-scale preparation of many of these molecules. To dissociate partially heterotypic complexes among salivary molecules, HSMSL was initially fractionated into four pools by gel filtration with 6 M-guanidine hydrochloride. Subsequent fractionation of these four pools by gel-filtration and ion-exchange chromatography resulted in the purification of high- and low-Mr mucins, neutral and acidic cystatins, acidic and basic proline-rich proteins and statherin. Many variants or isoforms of these salivary molecules have been identified and biochemically characterized. Biochemical studies indicated that the low-Mr mucin exists as two isoforms which vary in their sialic acid to fucose ratios. Three isoforms of acidic cystatin S were characterized which differ in their phosphate content. Two isoforms of a basic proline-rich peptide were identified; the smaller peptide was a truncated form missing the first seven amino acids. ; 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 N Ramasubbu N. . . 4273 3 2 'M S' Reddy M. S. . 4273 3 3 'E J' Bergey E. J. . 4273 3 4 'G G' Haraszthy G. G. . 4273 3 5 'S D' Soni S. D. . 4273 3 6 'M J' Levine M. J. . 4273 3 stop_ save_ save_citation_3 _Citation.Sf_category citations _Citation.Sf_framecode citation_3 _Citation.Entry_ID 4273 _Citation.ID 4 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 7690757 _Citation.Full_citation ; L.A. Bobek, H. Tsai, A.R. Biesbrock, M.J. Levine, J. Biol. Chem. 268 (1993) 20563-20569. ; _Citation.Title 'Molecular cloning, sequence, and specificity of expression of the gene encoding the low molecular weight human salivary mucin (MUC7).' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 268 _Citation.Journal_issue 27 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0021-9258 _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 20563 _Citation.Page_last 20569 _Citation.Year 1993 _Citation.Details ; Previous biochemical studies have determined that human saliva contains high and low molecular weight mucin glycoproteins (MG1 and MG2, respectively) that are structurally distinct. In this study, we describe the isolation and characterization of overlapping cDNA clones which code for the MG2 protein core. DNA sequencing revealed a translated region of 1131 nucleotides encoding a protein of 377 amino acid residues with a molecular mass of 39 kDa. The first 20 N-terminal residues were very hydrophobic and probably comprise the MG2 leader peptide. The region encoding the secreted protein can be divided into three distinct domains; unique 5'- and 3'-translated regions containing 4 and 1 potential N-glycosylation sites, respectively, and a central region of six almost perfect tandem repeats of 23 amino acid residues with a high number of Thr and Ser. No sequence homology with any other human or animal mucins, and no significant homology to any other proteins was found. MG2 mRNA is about 2.5 kilobases long, and its expression appears to be species-, tissue-, and cell-specific. We propose to name this gene MUC7 in accordance with the mucin genes cloned to date named MUC1-MUC6. ; 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 'L A' Bobek L. A. . 4273 4 2 H Tsai H. . . 4273 4 3 'A R' Biesbrock A. R. . 4273 4 4 'M J' Levine M. J. . 4273 4 stop_ save_ save_citation_4 _Citation.Sf_category citations _Citation.Sf_framecode citation_4 _Citation.Entry_ID 4273 _Citation.ID 5 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9881747 _Citation.Full_citation ; T.L. Gururaja, N. Ramasubbu, P. Venugopalan, M.S. Reddy, K. Ramalingam, M.J. Levine, Glycoconjugate J. 15 (1998) 457-467. ; _Citation.Title 'Structural features of the human salivary mucin, MUC7.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Glycoconj. J.' _Citation.Journal_name_full 'Glycoconjugate journal' _Citation.Journal_volume 15 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0282-0080 _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 457 _Citation.Page_last 467 _Citation.Year 1998 _Citation.Details ; Human salivary mucin (MUC7) is characterized by a single polypeptide chain of 357 aa. Detailed analysis of the derived MUC7 peptide sequence reveals five distinct regions or domains: (1) an N-terminal basic, histatin-like domain which has a leucine-zipper segment, (2) a moderately glycosylated domain, (3) six heavily glycosylated tandem repeats each consisting of 23 aa, (4) another heavily glycosylated MUC1- and MUC2-like domain, and (5) a C-terminal leucine-zipper segment. Chemical analysis and semi-empirical prediction algorithms for O-glycosylation suggested that 86/105 (83%) Ser/Thr residues were O-glycosylated with the majority located in the tandem repeats. The high (approximately 25%) proline content of MUC7 including 19 diproline segments suggested the presence of polyproline type structures. CD studies of natural and synthetic diproline-rich peptides and glycopeptides indicated that polyproline type structures do play a significant role in the conformational dynamics of MUC7. In addition, crystal structure analysis of a synthetic diproline segment (Boc-Ala-Pro-OBzl) revealed a polyproline type II extended structure. Collectively, the data indicate that the polyproline type II structure, dispersed throughout the tandem repeats, may impart a stiffening of the backbone and could act in consort with the glycosylated segments to keep MUC7 in a semi-rigid, rod shaped conformation resembling a 'bottle-brush' model. ; 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 'T L' Gururaja T. L. . 4273 5 2 N Ramasubbu N. . . 4273 5 3 P Venugopalan P. . . 4273 5 4 'M S' Reddy M. S. . 4273 5 5 K Ramalingam K. . . 4273 5 6 'M J' Levine M. J. . 4273 5 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_NT-15-MUC7 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_NT-15-MUC7 _Assembly.Entry_ID 4273 _Assembly.ID 1 _Assembly.Name 'Candidacidal Peptide Domain of MUC7' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass 2099 _Assembly.Enzyme_commission_number . _Assembly.Details ; This is a synthetic peptide prepared by solid-phase Fmoc chemistry and purified by reversed-phase HPLC. Identity of the peptide was confirmed by Mass Spec analysis. This peptide showed anticandidacidal activity similar to salivary histatins (citation 1). ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4273 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 'NT 15 MUC7' 1 $NT-15-MUC7-V . . . denatured . . . . . 4273 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Candidacidal Peptide Domain of MUC7' system 4273 1 'NT 15 MUC7' abbreviation 4273 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NT-15-MUC7-V _Entity.Sf_category entity _Entity.Sf_framecode NT-15-MUC7-V _Entity.Entry_ID 4273 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Antifungal_peptide _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 RERDHELRHRRHHHQ _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 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2099 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; This synthetic peptide has amide functionality at the C-terminal (i.e., C-amidated) ; _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 GB AAH25688 . "Mucin 7, secreted [Homo sapiens]" . . . . . 100.00 377 100.00 100.00 7.50e-03 . . . . 4273 1 2 no GB ABM85003 . "mucin 7, secreted [synthetic construct]" . . . . . 100.00 377 100.00 100.00 7.50e-03 . . . . 4273 1 3 no GB AIC54780 . "MUC7, partial [synthetic construct]" . . . . . 100.00 377 100.00 100.00 7.50e-03 . . . . 4273 1 4 no GB EAX05621 . "mucin 7, secreted [Homo sapiens]" . . . . . 100.00 377 100.00 100.00 7.50e-03 . . . . 4273 1 5 no REF NP_001138478 . "mucin-7 precursor [Homo sapiens]" . . . . . 100.00 377 100.00 100.00 7.50e-03 . . . . 4273 1 6 no REF NP_001138479 . "mucin-7 precursor [Homo sapiens]" . . . . . 100.00 377 100.00 100.00 7.50e-03 . . . . 4273 1 7 no REF NP_689504 . "mucin-7 precursor [Homo sapiens]" . . . . . 100.00 377 100.00 100.00 7.50e-03 . . . . 4273 1 8 no REF XP_001160534 . "PREDICTED: mucin-7 [Pan troglodytes]" . . . . . 100.00 354 100.00 100.00 7.15e-03 . . . . 4273 1 9 no REF XP_003809043 . "PREDICTED: mucin-7 [Pan paniscus]" . . . . . 100.00 285 100.00 100.00 2.12e-02 . . . . 4273 1 10 no SP Q8TAX7 . "RecName: Full=Mucin-7; Short=MUC-7; AltName: Full=Apo-MG2; AltName: Full=Salivary mucin-7; Flags: Precursor" . . . . . 100.00 377 100.00 100.00 7.50e-03 . . . . 4273 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Antifungal_peptide common 4273 1 NT-15-MUC7 abbreviation 4273 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 . ARG . 4273 1 2 . GLU . 4273 1 3 . ARG . 4273 1 4 . ASP . 4273 1 5 . HIS . 4273 1 6 . GLU . 4273 1 7 . LEU . 4273 1 8 . ARG . 4273 1 9 . HIS . 4273 1 10 . ARG . 4273 1 11 . ARG . 4273 1 12 . HIS . 4273 1 13 . HIS . 4273 1 14 . HIS . 4273 1 15 . GLN . 4273 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 . ARG 1 1 4273 1 . GLU 2 2 4273 1 . ARG 3 3 4273 1 . ASP 4 4 4273 1 . HIS 5 5 4273 1 . GLU 6 6 4273 1 . LEU 7 7 4273 1 . ARG 8 8 4273 1 . HIS 9 9 4273 1 . ARG 10 10 4273 1 . ARG 11 11 4273 1 . HIS 12 12 4273 1 . HIS 13 13 4273 1 . HIS 14 14 4273 1 . GLN 15 15 4273 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 4273 _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 $NT-15-MUC7-V . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . 'Oral-mucosa Submandibular-sublingual' . . . . . . . . . Saliva . . . . ; Low molecular weight human salivary mucin, MG2 (also designated as MUC7) was isolated and purified by conventional chromatographic methods from human submandibular-sublingual saliva (reference 2 and 3). The sequence used in this study is present at the N-terminus in Domain 1 of MUC7 (reference 4). ; . . 4273 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 4273 _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 $NT-15-MUC7-V . 'chemically synthesized' . . . . . . . . . . . . . . . . . . . . . . . . . . ; Purified by RP-HPLC ; . . 4273 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4273 _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 Antifungal_peptide . . . 1 $NT-15-MUC7-V . . 1.5 . . mM . . . . 4273 1 2 H2O . . . . . . . 90 . . % . . . . 4273 1 3 D2O . . . . . . . 10 . . % . . . . 4273 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 4273 _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 Antifungal_peptide . . . 1 $NT-15-MUC7-V . . 1.5 . . mM . . . . 4273 2 2 H2O . . . . . . . 40 . . % . . . . 4273 2 3 D2O . . . . . . . 10 . . % . . . . 4273 2 4 TFE-D2 . . . . . . . 50 . . % . . . . 4273 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 4273 _Sample.ID 3 _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 Antifungal_peptide . . . 1 $NT-15-MUC7-V . . 1.5 . . mM . . . . 4273 3 2 H2O . . . . . . . 10 . . % . . . . 4273 3 3 D2O . . . . . . . 10 . . % . . . . 4273 3 4 TFE-D2 . . . . . . . 80 . . % . . . . 4273 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4273 _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 4.5 . n/a 4273 1 temperature 303 . K 4273 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 4273 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 4273 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . 0 'spectrometer information not available' . . 4273 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 4273 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4273 _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 protons' . . . . ppm 0.0 internal direct . . . . . . . . . . 4273 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts _Assigned_chem_shift_list.Entry_ID 4273 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 . 4273 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 ARG HA H 1 4.06 . . 1 . . . . . . . . 4273 1 2 . 1 1 1 1 ARG HB2 H 1 1.92 . . 1 . . . . . . . . 4273 1 3 . 1 1 1 1 ARG HB3 H 1 1.92 . . 1 . . . . . . . . 4273 1 4 . 1 1 1 1 ARG HG2 H 1 1.66 . . 1 . . . . . . . . 4273 1 5 . 1 1 1 1 ARG HG3 H 1 1.68 . . 1 . . . . . . . . 4273 1 6 . 1 1 1 1 ARG HD2 H 1 3.22 . . 1 . . . . . . . . 4273 1 7 . 1 1 1 1 ARG HD3 H 1 3.22 . . 1 . . . . . . . . 4273 1 8 . 1 1 1 1 ARG HE H 1 7.22 . . 1 . . . . . . . . 4273 1 9 . 1 1 2 2 GLU H H 1 8.85 . . 1 . . . . . . . . 4273 1 10 . 1 1 2 2 GLU HA H 1 4.39 . . 1 . . . . . . . . 4273 1 11 . 1 1 2 2 GLU HB2 H 1 2.08 . . 1 . . . . . . . . 4273 1 12 . 1 1 2 2 GLU HB3 H 1 2.01 . . 1 . . . . . . . . 4273 1 13 . 1 1 2 2 GLU HG2 H 1 2.46 . . 1 . . . . . . . . 4273 1 14 . 1 1 2 2 GLU HG3 H 1 2.46 . . 1 . . . . . . . . 4273 1 15 . 1 1 3 3 ARG H H 1 8.59 . . 1 . . . . . . . . 4273 1 16 . 1 1 3 3 ARG HA H 1 4.29 . . 1 . . . . . . . . 4273 1 17 . 1 1 3 3 ARG HB2 H 1 1.81 . . 1 . . . . . . . . 4273 1 18 . 1 1 3 3 ARG HB3 H 1 1.75 . . 1 . . . . . . . . 4273 1 19 . 1 1 3 3 ARG HG2 H 1 1.62 . . 1 . . . . . . . . 4273 1 20 . 1 1 3 3 ARG HG3 H 1 1.62 . . 1 . . . . . . . . 4273 1 21 . 1 1 3 3 ARG HD2 H 1 3.19 . . 1 . . . . . . . . 4273 1 22 . 1 1 3 3 ARG HD3 H 1 3.19 . . 1 . . . . . . . . 4273 1 23 . 1 1 3 3 ARG HE H 1 7.17 . . 1 . . . . . . . . 4273 1 24 . 1 1 4 4 ASP H H 1 8.37 . . 1 . . . . . . . . 4273 1 25 . 1 1 4 4 ASP HA H 1 4.59 . . 1 . . . . . . . . 4273 1 26 . 1 1 4 4 ASP HB2 H 1 2.76 . . 1 . . . . . . . . 4273 1 27 . 1 1 4 4 ASP HB3 H 1 2.76 . . 1 . . . . . . . . 4273 1 28 . 1 1 5 5 HIS H H 1 8.58 . . 1 . . . . . . . . 4273 1 29 . 1 1 5 5 HIS HA H 1 4.69 . . 1 . . . . . . . . 4273 1 30 . 1 1 5 5 HIS HB2 H 1 3.28 . . 1 . . . . . . . . 4273 1 31 . 1 1 5 5 HIS HB3 H 1 3.17 . . 1 . . . . . . . . 4273 1 32 . 1 1 5 5 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1 33 . 1 1 5 5 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1 34 . 1 1 6 6 GLU H H 1 8.33 . . 1 . . . . . . . . 4273 1 35 . 1 1 6 6 GLU HA H 1 4.31 . . 1 . . . . . . . . 4273 1 36 . 1 1 6 6 GLU HB2 H 1 2.05 . . 1 . . . . . . . . 4273 1 37 . 1 1 6 6 GLU HB3 H 1 1.96 . . 1 . . . . . . . . 4273 1 38 . 1 1 6 6 GLU HG2 H 1 2.38 . . 1 . . . . . . . . 4273 1 39 . 1 1 6 6 GLU HG3 H 1 2.38 . . 1 . . . . . . . . 4273 1 40 . 1 1 7 7 LEU H H 1 8.31 . . 1 . . . . . . . . 4273 1 41 . 1 1 7 7 LEU HA H 1 4.29 . . 1 . . . . . . . . 4273 1 42 . 1 1 7 7 LEU HB2 H 1 1.59 . . 1 . . . . . . . . 4273 1 43 . 1 1 7 7 LEU HB3 H 1 1.59 . . 1 . . . . . . . . 4273 1 44 . 1 1 7 7 LEU HG H 1 1.52 . . 1 . . . . . . . . 4273 1 45 . 1 1 7 7 LEU HD11 H 1 0.91 . . 1 . . . . . . . . 4273 1 46 . 1 1 7 7 LEU HD12 H 1 0.91 . . 1 . . . . . . . . 4273 1 47 . 1 1 7 7 LEU HD13 H 1 0.91 . . 1 . . . . . . . . 4273 1 48 . 1 1 7 7 LEU HD21 H 1 0.84 . . 1 . . . . . . . . 4273 1 49 . 1 1 7 7 LEU HD22 H 1 0.84 . . 1 . . . . . . . . 4273 1 50 . 1 1 7 7 LEU HD23 H 1 0.84 . . 1 . . . . . . . . 4273 1 51 . 1 1 8 8 ARG H H 1 8.28 . . 1 . . . . . . . . 4273 1 52 . 1 1 8 8 ARG HA H 1 4.27 . . 1 . . . . . . . . 4273 1 53 . 1 1 8 8 ARG HB2 H 1 1.75 . . 1 . . . . . . . . 4273 1 54 . 1 1 8 8 ARG HB3 H 1 1.71 . . 1 . . . . . . . . 4273 1 55 . 1 1 8 8 ARG HG2 H 1 1.58 . . 1 . . . . . . . . 4273 1 56 . 1 1 8 8 ARG HG3 H 1 1.58 . . 1 . . . . . . . . 4273 1 57 . 1 1 8 8 ARG HD2 H 1 3.16 . . 1 . . . . . . . . 4273 1 58 . 1 1 8 8 ARG HD3 H 1 3.16 . . 1 . . . . . . . . 4273 1 59 . 1 1 8 8 ARG HE H 1 7.17 . . 1 . . . . . . . . 4273 1 60 . 1 1 9 9 HIS H H 1 8.48 . . 1 . . . . . . . . 4273 1 61 . 1 1 9 9 HIS HA H 1 4.70 . . 1 . . . . . . . . 4273 1 62 . 1 1 9 9 HIS HB2 H 1 3.25 . . 1 . . . . . . . . 4273 1 63 . 1 1 9 9 HIS HB3 H 1 3.13 . . 1 . . . . . . . . 4273 1 64 . 1 1 9 9 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1 65 . 1 1 9 9 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1 66 . 1 1 10 10 ARG H H 1 8.42 . . 1 . . . . . . . . 4273 1 67 . 1 1 10 10 ARG HA H 1 4.33 . . 1 . . . . . . . . 4273 1 68 . 1 1 10 10 ARG HB2 H 1 1.79 . . 1 . . . . . . . . 4273 1 69 . 1 1 10 10 ARG HB3 H 1 1.73 . . 1 . . . . . . . . 4273 1 70 . 1 1 10 10 ARG HG2 H 1 1.61 . . 1 . . . . . . . . 4273 1 71 . 1 1 10 10 ARG HG3 H 1 1.61 . . 1 . . . . . . . . 4273 1 72 . 1 1 10 10 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 4273 1 73 . 1 1 10 10 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 4273 1 74 . 1 1 10 10 ARG HE H 1 7.17 . . 1 . . . . . . . . 4273 1 75 . 1 1 11 11 ARG H H 1 8.45 . . 1 . . . . . . . . 4273 1 76 . 1 1 11 11 ARG HA H 1 4.29 . . 1 . . . . . . . . 4273 1 77 . 1 1 11 11 ARG HB2 H 1 1.73 . . 1 . . . . . . . . 4273 1 78 . 1 1 11 11 ARG HB3 H 1 1.73 . . 1 . . . . . . . . 4273 1 79 . 1 1 11 11 ARG HG2 H 1 1.61 . . 1 . . . . . . . . 4273 1 80 . 1 1 11 11 ARG HG3 H 1 1.61 . . 1 . . . . . . . . 4273 1 81 . 1 1 11 11 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 4273 1 82 . 1 1 11 11 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 4273 1 83 . 1 1 11 11 ARG HE H 1 7.17 . . 1 . . . . . . . . 4273 1 84 . 1 1 12 12 HIS H H 1 8.65 . . 1 . . . . . . . . 4273 1 85 . 1 1 12 12 HIS HA H 1 4.68 . . 1 . . . . . . . . 4273 1 86 . 1 1 12 12 HIS HB2 H 1 3.22 . . 1 . . . . . . . . 4273 1 87 . 1 1 12 12 HIS HB3 H 1 3.14 . . 1 . . . . . . . . 4273 1 88 . 1 1 12 12 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1 89 . 1 1 12 12 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1 90 . 1 1 13 13 HIS H H 1 8.67 . . 1 . . . . . . . . 4273 1 91 . 1 1 13 13 HIS HA H 1 4.61 . . 1 . . . . . . . . 4273 1 92 . 1 1 13 13 HIS HB2 H 1 3.22 . . 1 . . . . . . . . 4273 1 93 . 1 1 13 13 HIS HB3 H 1 3.17 . . 1 . . . . . . . . 4273 1 94 . 1 1 13 13 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1 95 . 1 1 13 13 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1 96 . 1 1 14 14 HIS H H 1 8.70 . . 1 . . . . . . . . 4273 1 97 . 1 1 14 14 HIS HA H 1 4.60 . . 1 . . . . . . . . 4273 1 98 . 1 1 14 14 HIS HB2 H 1 3.19 . . 1 . . . . . . . . 4273 1 99 . 1 1 14 14 HIS HB3 H 1 3.19 . . 1 . . . . . . . . 4273 1 100 . 1 1 14 14 HIS HD2 H 1 8.62 . . 1 . . . . . . . . 4273 1 101 . 1 1 14 14 HIS HE1 H 1 7.29 . . 1 . . . . . . . . 4273 1 102 . 1 1 15 15 GLN H H 1 8.49 . . 1 . . . . . . . . 4273 1 103 . 1 1 15 15 GLN HA H 1 4.29 . . 1 . . . . . . . . 4273 1 104 . 1 1 15 15 GLN HB2 H 1 2.05 . . 1 . . . . . . . . 4273 1 105 . 1 1 15 15 GLN HB3 H 1 1.96 . . 1 . . . . . . . . 4273 1 106 . 1 1 15 15 GLN HG2 H 1 2.34 . . 1 . . . . . . . . 4273 1 107 . 1 1 15 15 GLN HG3 H 1 2.34 . . 1 . . . . . . . . 4273 1 108 . 1 1 15 15 GLN HE21 H 1 7.52 . . 1 . . . . . . . . 4273 1 109 . 1 1 15 15 GLN HE22 H 1 6.87 . . 1 . . . . . . . . 4273 1 stop_ save_ save_assigned_chemical_shifts_two _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_two _Assigned_chem_shift_list.Entry_ID 4273 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 . . 2 $sample_2 . 4273 2 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 ARG HA H 1 4.09 . . 1 . . . . . . . . 4273 2 2 . 1 1 1 1 ARG HB2 H 1 1.99 . . 1 . . . . . . . . 4273 2 3 . 1 1 1 1 ARG HB3 H 1 1.99 . . 1 . . . . . . . . 4273 2 4 . 1 1 1 1 ARG HG2 H 1 1.74 . . 1 . . . . . . . . 4273 2 5 . 1 1 1 1 ARG HG3 H 1 1.74 . . 1 . . . . . . . . 4273 2 6 . 1 1 1 1 ARG HD2 H 1 3.26 . . 1 . . . . . . . . 4273 2 7 . 1 1 1 1 ARG HD3 H 1 3.26 . . 1 . . . . . . . . 4273 2 8 . 1 1 1 1 ARG HE H 1 7.30 . . 1 . . . . . . . . 4273 2 9 . 1 1 2 2 GLU H H 1 8.81 . . 1 . . . . . . . . 4273 2 10 . 1 1 2 2 GLU HA H 1 4.46 . . 1 . . . . . . . . 4273 2 11 . 1 1 2 2 GLU HB2 H 1 2.16 . . 1 . . . . . . . . 4273 2 12 . 1 1 2 2 GLU HB3 H 1 2.06 . . 1 . . . . . . . . 4273 2 13 . 1 1 2 2 GLU HG2 H 1 2.51 . . 1 . . . . . . . . 4273 2 14 . 1 1 2 2 GLU HG3 H 1 2.51 . . 1 . . . . . . . . 4273 2 15 . 1 1 3 3 ARG H H 1 8.51 . . 1 . . . . . . . . 4273 2 16 . 1 1 3 3 ARG HA H 1 4.34 . . 1 . . . . . . . . 4273 2 17 . 1 1 3 3 ARG HB2 H 1 1.87 . . 1 . . . . . . . . 4273 2 18 . 1 1 3 3 ARG HB3 H 1 1.82 . . 1 . . . . . . . . 4273 2 19 . 1 1 3 3 ARG HG2 H 1 1.69 . . 1 . . . . . . . . 4273 2 20 . 1 1 3 3 ARG HG3 H 1 1.69 . . 1 . . . . . . . . 4273 2 21 . 1 1 3 3 ARG HD2 H 1 3.23 . . 1 . . . . . . . . 4273 2 22 . 1 1 3 3 ARG HD3 H 1 3.23 . . 1 . . . . . . . . 4273 2 23 . 1 1 3 3 ARG HE H 1 7.22 . . 1 . . . . . . . . 4273 2 24 . 1 1 4 4 ASP H H 1 8.25 . . 1 . . . . . . . . 4273 2 25 . 1 1 4 4 ASP HA H 1 4.64 . . 1 . . . . . . . . 4273 2 26 . 1 1 4 4 ASP HB2 H 1 2.83 . . 1 . . . . . . . . 4273 2 27 . 1 1 4 4 ASP HB3 H 1 2.83 . . 1 . . . . . . . . 4273 2 28 . 1 1 5 5 HIS H H 1 8.44 . . 1 . . . . . . . . 4273 2 29 . 1 1 5 5 HIS HA H 1 4.70 . . 1 . . . . . . . . 4273 2 30 . 1 1 5 5 HIS HB2 H 1 3.33 . . 1 . . . . . . . . 4273 2 31 . 1 1 5 5 HIS HB3 H 1 3.25 . . 1 . . . . . . . . 4273 2 32 . 1 1 5 5 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2 33 . 1 1 5 5 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2 34 . 1 1 6 6 GLU H H 1 8.26 . . 1 . . . . . . . . 4273 2 35 . 1 1 6 6 GLU HA H 1 4.33 . . 1 . . . . . . . . 4273 2 36 . 1 1 6 6 GLU HB2 H 1 2.14 . . 1 . . . . . . . . 4273 2 37 . 1 1 6 6 GLU HB3 H 1 2.07 . . 1 . . . . . . . . 4273 2 38 . 1 1 6 6 GLU HG2 H 1 2.45 . . 1 . . . . . . . . 4273 2 39 . 1 1 6 6 GLU HG3 H 1 2.45 . . 1 . . . . . . . . 4273 2 40 . 1 1 7 7 LEU H H 1 8.11 . . 1 . . . . . . . . 4273 2 41 . 1 1 7 7 LEU HA H 1 4.33 . . 1 . . . . . . . . 4273 2 42 . 1 1 7 7 LEU HB2 H 1 1.68 . . 1 . . . . . . . . 4273 2 43 . 1 1 7 7 LEU HB3 H 1 1.68 . . 1 . . . . . . . . 4273 2 44 . 1 1 7 7 LEU HG H 1 1.60 . . 1 . . . . . . . . 4273 2 45 . 1 1 7 7 LEU HD11 H 1 0.95 . . 1 . . . . . . . . 4273 2 46 . 1 1 7 7 LEU HD12 H 1 0.95 . . 1 . . . . . . . . 4273 2 47 . 1 1 7 7 LEU HD13 H 1 0.95 . . 1 . . . . . . . . 4273 2 48 . 1 1 7 7 LEU HD21 H 1 0.89 . . 1 . . . . . . . . 4273 2 49 . 1 1 7 7 LEU HD22 H 1 0.89 . . 1 . . . . . . . . 4273 2 50 . 1 1 7 7 LEU HD23 H 1 0.89 . . 1 . . . . . . . . 4273 2 51 . 1 1 8 8 ARG H H 1 8.04 . . 1 . . . . . . . . 4273 2 52 . 1 1 8 8 ARG HA H 1 4.27 . . 1 . . . . . . . . 4273 2 53 . 1 1 8 8 ARG HB2 H 1 1.81 . . 1 . . . . . . . . 4273 2 54 . 1 1 8 8 ARG HB3 H 1 1.79 . . 1 . . . . . . . . 4273 2 55 . 1 1 8 8 ARG HG2 H 1 1.64 . . 1 . . . . . . . . 4273 2 56 . 1 1 8 8 ARG HG3 H 1 1.64 . . 1 . . . . . . . . 4273 2 57 . 1 1 8 8 ARG HD2 H 1 3.19 . . 1 . . . . . . . . 4273 2 58 . 1 1 8 8 ARG HD3 H 1 3.19 . . 1 . . . . . . . . 4273 2 59 . 1 1 8 8 ARG HE H 1 7.24 . . 1 . . . . . . . . 4273 2 60 . 1 1 9 9 HIS H H 1 8.25 . . 1 . . . . . . . . 4273 2 61 . 1 1 9 9 HIS HA H 1 4.74 . . 1 . . . . . . . . 4273 2 62 . 1 1 9 9 HIS HB2 H 1 3.33 . . 1 . . . . . . . . 4273 2 63 . 1 1 9 9 HIS HB3 H 1 3.20 . . 1 . . . . . . . . 4273 2 64 . 1 1 9 9 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2 65 . 1 1 9 9 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2 66 . 1 1 10 10 ARG H H 1 8.25 . . 1 . . . . . . . . 4273 2 67 . 1 1 10 10 ARG HA H 1 4.36 . . 1 . . . . . . . . 4273 2 68 . 1 1 10 10 ARG HB2 H 1 1.90 . . 1 . . . . . . . . 4273 2 69 . 1 1 10 10 ARG HB3 H 1 1.81 . . 1 . . . . . . . . 4273 2 70 . 1 1 10 10 ARG HG2 H 1 1.69 . . 1 . . . . . . . . 4273 2 71 . 1 1 10 10 ARG HG3 H 1 1.69 . . 1 . . . . . . . . 4273 2 72 . 1 1 10 10 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4273 2 73 . 1 1 10 10 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4273 2 74 . 1 1 10 10 ARG HE H 1 7.24 . . 1 . . . . . . . . 4273 2 75 . 1 1 11 11 ARG H H 1 8.27 . . 1 . . . . . . . . 4273 2 76 . 1 1 11 11 ARG HA H 1 4.32 . . 1 . . . . . . . . 4273 2 77 . 1 1 11 11 ARG HB2 H 1 1.84 . . 1 . . . . . . . . 4273 2 78 . 1 1 11 11 ARG HB3 H 1 1.77 . . 1 . . . . . . . . 4273 2 79 . 1 1 11 11 ARG HG2 H 1 1.67 . . 1 . . . . . . . . 4273 2 80 . 1 1 11 11 ARG HG3 H 1 1.67 . . 1 . . . . . . . . 4273 2 81 . 1 1 11 11 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4273 2 82 . 1 1 11 11 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4273 2 83 . 1 1 11 11 ARG HE H 1 7.22 . . 1 . . . . . . . . 4273 2 84 . 1 1 12 12 HIS H H 1 8.44 . . 1 . . . . . . . . 4273 2 85 . 1 1 12 12 HIS HA H 1 4.74 . . 1 . . . . . . . . 4273 2 86 . 1 1 12 12 HIS HB2 H 1 3.27 . . 1 . . . . . . . . 4273 2 87 . 1 1 12 12 HIS HB3 H 1 3.17 . . 1 . . . . . . . . 4273 2 88 . 1 1 12 12 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2 89 . 1 1 12 12 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2 90 . 1 1 13 13 HIS H H 1 8.54 . . 1 . . . . . . . . 4273 2 91 . 1 1 13 13 HIS HA H 1 4.73 . . 1 . . . . . . . . 4273 2 92 . 1 1 13 13 HIS HB2 H 1 3.27 . . 1 . . . . . . . . 4273 2 93 . 1 1 13 13 HIS HB3 H 1 3.19 . . 1 . . . . . . . . 4273 2 94 . 1 1 13 13 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2 95 . 1 1 13 13 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2 96 . 1 1 14 14 HIS H H 1 8.60 . . 1 . . . . . . . . 4273 2 97 . 1 1 14 14 HIS HA H 1 4.68 . . 1 . . . . . . . . 4273 2 98 . 1 1 14 14 HIS HB2 H 1 3.25 . . 1 . . . . . . . . 4273 2 99 . 1 1 14 14 HIS HB3 H 1 3.25 . . 1 . . . . . . . . 4273 2 100 . 1 1 14 14 HIS HD2 H 1 8.60 . . 1 . . . . . . . . 4273 2 101 . 1 1 14 14 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 2 102 . 1 1 15 15 GLN H H 1 8.45 . . 1 . . . . . . . . 4273 2 103 . 1 1 15 15 GLN HA H 1 4.39 . . 1 . . . . . . . . 4273 2 104 . 1 1 15 15 GLN HB2 H 1 2.11 . . 1 . . . . . . . . 4273 2 105 . 1 1 15 15 GLN HB3 H 1 2.02 . . 1 . . . . . . . . 4273 2 106 . 1 1 15 15 GLN HG2 H 1 2.39 . . 1 . . . . . . . . 4273 2 107 . 1 1 15 15 GLN HG3 H 1 2.39 . . 1 . . . . . . . . 4273 2 108 . 1 1 15 15 GLN HE21 H 1 7.41 . . 1 . . . . . . . . 4273 2 109 . 1 1 15 15 GLN HE22 H 1 6.70 . . 1 . . . . . . . . 4273 2 stop_ save_ save_assigned_chemical_shifts_three _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_three _Assigned_chem_shift_list.Entry_ID 4273 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 . . 3 $sample_3 . 4273 3 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 ARG HA H 1 4.14 . . 1 . . . . . . . . 4273 3 2 . 1 1 1 1 ARG HB2 H 1 2.10 . . 1 . . . . . . . . 4273 3 3 . 1 1 1 1 ARG HB3 H 1 2.04 . . 1 . . . . . . . . 4273 3 4 . 1 1 1 1 ARG HG2 H 1 1.80 . . 1 . . . . . . . . 4273 3 5 . 1 1 1 1 ARG HG3 H 1 1.80 . . 1 . . . . . . . . 4273 3 6 . 1 1 1 1 ARG HD2 H 1 3.29 . . 1 . . . . . . . . 4273 3 7 . 1 1 1 1 ARG HD3 H 1 3.29 . . 1 . . . . . . . . 4273 3 8 . 1 1 1 1 ARG HE H 1 7.29 . . 1 . . . . . . . . 4273 3 9 . 1 1 2 2 GLU H H 1 8.80 . . 1 . . . . . . . . 4273 3 10 . 1 1 2 2 GLU HA H 1 4.45 . . 1 . . . . . . . . 4273 3 11 . 1 1 2 2 GLU HB2 H 1 2.23 . . 1 . . . . . . . . 4273 3 12 . 1 1 2 2 GLU HB3 H 1 2.13 . . 1 . . . . . . . . 4273 3 13 . 1 1 2 2 GLU HG2 H 1 2.55 . . 1 . . . . . . . . 4273 3 14 . 1 1 2 2 GLU HG3 H 1 2.55 . . 1 . . . . . . . . 4273 3 15 . 1 1 3 3 ARG H H 1 8.44 . . 1 . . . . . . . . 4273 3 16 . 1 1 3 3 ARG HA H 1 4.33 . . 1 . . . . . . . . 4273 3 17 . 1 1 3 3 ARG HB2 H 1 1.92 . . 1 . . . . . . . . 4273 3 18 . 1 1 3 3 ARG HB3 H 1 1.89 . . 1 . . . . . . . . 4273 3 19 . 1 1 3 3 ARG HG2 H 1 1.75 . . 1 . . . . . . . . 4273 3 20 . 1 1 3 3 ARG HG3 H 1 1.73 . . 1 . . . . . . . . 4273 3 21 . 1 1 3 3 ARG HD2 H 1 3.25 . . 1 . . . . . . . . 4273 3 22 . 1 1 3 3 ARG HD3 H 1 3.25 . . 1 . . . . . . . . 4273 3 23 . 1 1 3 3 ARG HE H 1 7.18 . . 1 . . . . . . . . 4273 3 24 . 1 1 4 4 ASP H H 1 8.17 . . 1 . . . . . . . . 4273 3 25 . 1 1 4 4 ASP HA H 1 4.63 . . 1 . . . . . . . . 4273 3 26 . 1 1 4 4 ASP HB2 H 1 2.92 . . 1 . . . . . . . . 4273 3 27 . 1 1 4 4 ASP HB3 H 1 2.92 . . 1 . . . . . . . . 4273 3 28 . 1 1 5 5 HIS H H 1 8.31 . . 1 . . . . . . . . 4273 3 29 . 1 1 5 5 HIS HA H 1 4.63 . . 1 . . . . . . . . 4273 3 30 . 1 1 5 5 HIS HB2 H 1 3.41 . . 1 . . . . . . . . 4273 3 31 . 1 1 5 5 HIS HB3 H 1 3.34 . . 1 . . . . . . . . 4273 3 32 . 1 1 5 5 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3 33 . 1 1 5 5 HIS HE1 H 1 7.36 . . 1 . . . . . . . . 4273 3 34 . 1 1 6 6 GLU H H 1 8.22 . . 1 . . . . . . . . 4273 3 35 . 1 1 6 6 GLU HA H 1 4.31 . . 1 . . . . . . . . 4273 3 36 . 1 1 6 6 GLU HB2 H 1 2.21 . . 1 . . . . . . . . 4273 3 37 . 1 1 6 6 GLU HB3 H 1 2.21 . . 1 . . . . . . . . 4273 3 38 . 1 1 6 6 GLU HG2 H 1 2.54 . . 1 . . . . . . . . 4273 3 39 . 1 1 6 6 GLU HG3 H 1 2.54 . . 1 . . . . . . . . 4273 3 40 . 1 1 7 7 LEU H H 1 8.05 . . 1 . . . . . . . . 4273 3 41 . 1 1 7 7 LEU HA H 1 4.26 . . 1 . . . . . . . . 4273 3 42 . 1 1 7 7 LEU HB2 H 1 1.79 . . 1 . . . . . . . . 4273 3 43 . 1 1 7 7 LEU HB3 H 1 1.79 . . 1 . . . . . . . . 4273 3 44 . 1 1 7 7 LEU HG H 1 1.67 . . 1 . . . . . . . . 4273 3 45 . 1 1 7 7 LEU HD11 H 1 0.99 . . 1 . . . . . . . . 4273 3 46 . 1 1 7 7 LEU HD12 H 1 0.99 . . 1 . . . . . . . . 4273 3 47 . 1 1 7 7 LEU HD13 H 1 0.99 . . 1 . . . . . . . . 4273 3 48 . 1 1 7 7 LEU HD21 H 1 0.94 . . 1 . . . . . . . . 4273 3 49 . 1 1 7 7 LEU HD22 H 1 0.94 . . 1 . . . . . . . . 4273 3 50 . 1 1 7 7 LEU HD23 H 1 0.94 . . 1 . . . . . . . . 4273 3 51 . 1 1 8 8 ARG H H 1 7.94 . . 1 . . . . . . . . 4273 3 52 . 1 1 8 8 ARG HA H 1 4.22 . . 1 . . . . . . . . 4273 3 53 . 1 1 8 8 ARG HB2 H 1 1.88 . . 1 . . . . . . . . 4273 3 54 . 1 1 8 8 ARG HB3 H 1 1.77 . . 1 . . . . . . . . 4273 3 55 . 1 1 8 8 ARG HG2 H 1 1.67 . . 1 . . . . . . . . 4273 3 56 . 1 1 8 8 ARG HG3 H 1 1.67 . . 1 . . . . . . . . 4273 3 57 . 1 1 8 8 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4273 3 58 . 1 1 8 8 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4273 3 59 . 1 1 8 8 ARG HE H 1 7.22 . . 1 . . . . . . . . 4273 3 60 . 1 1 9 9 HIS H H 1 8.14 . . 1 . . . . . . . . 4273 3 61 . 1 1 9 9 HIS HA H 1 4.68 . . 1 . . . . . . . . 4273 3 62 . 1 1 9 9 HIS HB2 H 1 3.42 . . 1 . . . . . . . . 4273 3 63 . 1 1 9 9 HIS HB3 H 1 3.29 . . 1 . . . . . . . . 4273 3 64 . 1 1 9 9 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3 65 . 1 1 9 9 HIS HE1 H 1 7.32 . . 1 . . . . . . . . 4273 3 66 . 1 1 10 10 ARG H H 1 8.22 . . 1 . . . . . . . . 4273 3 67 . 1 1 10 10 ARG HA H 1 4.33 . . 1 . . . . . . . . 4273 3 68 . 1 1 10 10 ARG HB2 H 1 1.98 . . 1 . . . . . . . . 4273 3 69 . 1 1 10 10 ARG HB3 H 1 1.92 . . 1 . . . . . . . . 4273 3 70 . 1 1 10 10 ARG HG2 H 1 1.80 . . 1 . . . . . . . . 4273 3 71 . 1 1 10 10 ARG HG3 H 1 1.73 . . 1 . . . . . . . . 4273 3 72 . 1 1 10 10 ARG HD2 H 1 3.23 . . 1 . . . . . . . . 4273 3 73 . 1 1 10 10 ARG HD3 H 1 3.23 . . 1 . . . . . . . . 4273 3 74 . 1 1 10 10 ARG HE H 1 7.23 . . 1 . . . . . . . . 4273 3 75 . 1 1 11 11 ARG H H 1 8.19 . . 1 . . . . . . . . 4273 3 76 . 1 1 11 11 ARG HA H 1 4.33 . . 1 . . . . . . . . 4273 3 77 . 1 1 11 11 ARG HB2 H 1 1.89 . . 1 . . . . . . . . 4273 3 78 . 1 1 11 11 ARG HB3 H 1 1.84 . . 1 . . . . . . . . 4273 3 79 . 1 1 11 11 ARG HG2 H 1 1.73 . . 1 . . . . . . . . 4273 3 80 . 1 1 11 11 ARG HG3 H 1 1.68 . . 1 . . . . . . . . 4273 3 81 . 1 1 11 11 ARG HD2 H 1 3.21 . . 1 . . . . . . . . 4273 3 82 . 1 1 11 11 ARG HD3 H 1 3.21 . . 1 . . . . . . . . 4273 3 83 . 1 1 11 11 ARG HE H 1 7.20 . . 1 . . . . . . . . 4273 3 84 . 1 1 12 12 HIS H H 1 8.24 . . 1 . . . . . . . . 4273 3 85 . 1 1 12 12 HIS HA H 1 4.71 . . 1 . . . . . . . . 4273 3 86 . 1 1 12 12 HIS HB2 H 1 3.35 . . 1 . . . . . . . . 4273 3 87 . 1 1 12 12 HIS HB3 H 1 3.21 . . 1 . . . . . . . . 4273 3 88 . 1 1 12 12 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3 89 . 1 1 12 12 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 3 90 . 1 1 13 13 HIS H H 1 8.35 . . 1 . . . . . . . . 4273 3 91 . 1 1 13 13 HIS HA H 1 4.71 . . 1 . . . . . . . . 4273 3 92 . 1 1 13 13 HIS HB2 H 1 3.35 . . 1 . . . . . . . . 4273 3 93 . 1 1 13 13 HIS HB3 H 1 3.22 . . 1 . . . . . . . . 4273 3 94 . 1 1 13 13 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3 95 . 1 1 13 13 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 3 96 . 1 1 14 14 HIS H H 1 8.42 . . 1 . . . . . . . . 4273 3 97 . 1 1 14 14 HIS HA H 1 4.69 . . 1 . . . . . . . . 4273 3 98 . 1 1 14 14 HIS HB2 H 1 3.35 . . 1 . . . . . . . . 4273 3 99 . 1 1 14 14 HIS HB3 H 1 3.27 . . 1 . . . . . . . . 4273 3 100 . 1 1 14 14 HIS HD2 H 1 8.52 . . 1 . . . . . . . . 4273 3 101 . 1 1 14 14 HIS HE1 H 1 7.34 . . 1 . . . . . . . . 4273 3 102 . 1 1 15 15 GLN H H 1 8.38 . . 1 . . . . . . . . 4273 3 103 . 1 1 15 15 GLN HA H 1 4.42 . . 1 . . . . . . . . 4273 3 104 . 1 1 15 15 GLN HB2 H 1 2.17 . . 1 . . . . . . . . 4273 3 105 . 1 1 15 15 GLN HB3 H 1 2.06 . . 1 . . . . . . . . 4273 3 106 . 1 1 15 15 GLN HG2 H 1 2.44 . . 1 . . . . . . . . 4273 3 107 . 1 1 15 15 GLN HG3 H 1 2.44 . . 1 . . . . . . . . 4273 3 108 . 1 1 15 15 GLN HE21 H 1 7.21 . . 1 . . . . . . . . 4273 3 109 . 1 1 15 15 GLN HE22 H 1 6.49 . . 1 . . . . . . . . 4273 3 stop_ save_