data_4155 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4155 _Entry.Title ; Solution Structure of Eotaxin: A Chemokine that Selectively Recruits Eosinophils in Allergic Inflammation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-06-29 _Entry.Accession_date 1998-06-29 _Entry.Last_release_date 1999-03-01 _Entry.Original_release_date 1999-03-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 M. Crump . P. . 4155 2 K. Rajarathnam . . . 4155 3 K.-S Kim . . . 4155 4 B. Sykes . D. . 4155 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4155 coupling_constants 1 4155 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 64 4155 '1H chemical shifts' 478 4155 'coupling constants' 56 4155 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 . . 1999-03-01 1998-06-29 original author . 4155 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4155 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98380469 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Crump, M. P., Rajarathnam, K., Kim, K.-S., and Sykes, B. D., "Solution Structure of Eotaxin: a Chemokine That Selectively Recruits Eosinophils in Allergic Inflammation," J. Biol. Chem. 273, 22471-22479 (1998). ; _Citation.Title ; Solution Structure of Eotaxin: a Chemokine That Selectively Recruits Eosinophils in Allergic Inflammation ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'Journal of Biological Chemistry' _Citation.Journal_volume 273 _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 22471 _Citation.Page_last 22479 _Citation.Year 1998 _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 M. Crump . P. . 4155 1 2 K. Rajarathnam . . . 4155 1 3 K.-S Kim . . . 4155 1 4 B. Sykes . D. . 4155 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID ccr3 4155 1 chemokine 4155 1 cytokine 4155 1 eosinophil 4155 1 eotaxin 4155 1 'protein synthesis' 4155 1 'solution structure' 4155 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4155 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; 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 S' Wishart D. S. . 4155 2 2 'C G' Bigam C. G. . 4155 2 3 J Yao J. . . 4155 2 4 F Abildgaard F. . . 4155 2 5 'H J' Dyson H. J. . 4155 2 6 E Oldfield E. . . 4155 2 7 'J L' Markley J. L. . 4155 2 8 'B D' Sykes B. D. . 4155 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_EOT _Assembly.Sf_category assembly _Assembly.Sf_framecode system_EOT _Assembly.Entry_ID 4155 _Assembly.ID 1 _Assembly.Name Eotaxin _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 . _Assembly.Molecular_mass 8365 _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 4155 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 EOT 1 $EOT . . . native . . . . . 4155 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . . CYS 9 9 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 4155 1 2 disulfide single . 1 . . CYS 10 10 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . 4155 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 9 9 HG . . . . 4155 1 2 . 1 1 CYS 34 34 HG . . . . 4155 1 3 . 1 1 CYS 10 10 HG . . . . 4155 1 4 . 1 1 CYS 50 50 HG . . . . 4155 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 1EOT . 'Solution Nmr Structure Of Eotaxin, Minimized Average Structure' . . . . 4155 1 yes PDB 2EOT . 'Solution Structure Of Eotaxin, An Ensemble Of 32 Nmr Solution Structures' . . . . 4155 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID EOT abbreviation 4155 1 Eotaxin system 4155 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; Chemoattractant Cytokine (Chemokine)Specific chemoattractant for Eosinophils, Selectively binds CCR3 ; 4155 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_EOT _Entity.Sf_category entity _Entity.Sf_framecode EOT _Entity.Entry_ID 4155 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Eotaxin _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 ; XPASVPTTCCFNLANRKIPL QRLESYRRITSGKCPQKAVI FKTKLAKDICADPKKKWVQD SMKYLDQKSPTPKP ; _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 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 2015-11-24 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 BMRB 19989 . entity_1 . . . . . 98.65 74 100.00 100.00 4.30e-44 . . . . 4155 1 2 no BMRB 4390 . "CC-chemokine eotaxin" . . . . . 98.65 74 100.00 100.00 4.30e-44 . . . . 4155 1 3 no PDB 1EOT . "Solution Nmr Structure Of Eotaxin, Minimized Average Structure" . . . . . 98.65 74 100.00 100.00 4.30e-44 . . . . 4155 1 4 no PDB 2EOT . "Solution Structure Of Eotaxin, An Ensemble Of 32 Nmr Solution Structures" . . . . . 98.65 74 100.00 100.00 4.30e-44 . . . . 4155 1 5 no PDB 2MPM . "Structural Basis Of Receptor Sulfotyrosine Recognition By A Cc Chemokine: The N-terminal Region Of Ccr3 Bound To Ccl11/eotaxin-" . . . . . 98.65 74 100.00 100.00 4.30e-44 . . . . 4155 1 6 no DBJ BAA08370 . "eotaxin [Homo sapiens]" . . . . . 98.65 97 100.00 100.00 1.87e-44 . . . . 4155 1 7 no DBJ BAG72995 . "chemokine (C-C motif) ligand 11 [synthetic construct]" . . . . . 98.65 97 100.00 100.00 1.87e-44 . . . . 4155 1 8 no EMBL CAA99997 . "CC-chemokine [Homo sapiens]" . . . . . 98.65 97 98.63 100.00 4.32e-44 . . . . 4155 1 9 no EMBL CAA99998 . "CC-chemokine [Homo sapiens]" . . . . . 50.00 61 97.30 97.30 2.48e-16 . . . . 4155 1 10 no EMBL CAB07027 . "eotaxin [Homo sapiens]" . . . . . 98.65 97 98.63 100.00 4.32e-44 . . . . 4155 1 11 no EMBL CAG33702 . "CCL11 [Homo sapiens]" . . . . . 98.65 97 100.00 100.00 1.87e-44 . . . . 4155 1 12 no GB AAA98957 . "eotaxin precursor [Homo sapiens]" . . . . . 98.65 97 100.00 100.00 1.87e-44 . . . . 4155 1 13 no GB AAC50369 . "eotaxin precursor [Homo sapiens]" . . . . . 98.65 97 100.00 100.00 1.87e-44 . . . . 4155 1 14 no GB AAC51297 . "eotaxin precursor [Homo sapiens]" . . . . . 98.65 97 100.00 100.00 1.87e-44 . . . . 4155 1 15 no GB AAH17850 . "Chemokine (C-C motif) ligand 11 [Homo sapiens]" . . . . . 98.65 97 100.00 100.00 1.87e-44 . . . . 4155 1 16 no GB ABK41951 . "chemokine (C-C motif) ligand 11 [Homo sapiens]" . . . . . 98.65 97 100.00 100.00 1.87e-44 . . . . 4155 1 17 no PRF 2208449A . eotaxin . . . . . 98.65 97 100.00 100.00 1.87e-44 . . . . 4155 1 18 no REF NP_002977 . "eotaxin precursor [Homo sapiens]" . . . . . 98.65 97 100.00 100.00 1.87e-44 . . . . 4155 1 19 no REF XP_002827294 . "PREDICTED: eotaxin [Pongo abelii]" . . . . . 98.65 97 97.26 98.63 8.31e-43 . . . . 4155 1 20 no REF XP_003818054 . "PREDICTED: eotaxin [Pan paniscus]" . . . . . 98.65 97 100.00 100.00 1.87e-44 . . . . 4155 1 21 no REF XP_004041989 . "PREDICTED: eotaxin-like [Gorilla gorilla gorilla]" . . . . . 98.65 97 98.63 98.63 2.30e-43 . . . . 4155 1 22 no REF XP_004041990 . "PREDICTED: eotaxin-like [Gorilla gorilla gorilla]" . . . . . 98.65 97 98.63 98.63 2.30e-43 . . . . 4155 1 23 no SP P51671 . "RecName: Full=Eotaxin; AltName: Full=C-C motif chemokine 11; AltName: Full=Eosinophil chemotactic protein; AltName: Full=Small-" . . . . . 98.65 97 100.00 100.00 1.87e-44 . . . . 4155 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID EOT abbreviation 4155 1 Eotaxin common 4155 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 . PCA . 4155 1 2 . PRO . 4155 1 3 . ALA . 4155 1 4 . SER . 4155 1 5 . VAL . 4155 1 6 . PRO . 4155 1 7 . THR . 4155 1 8 . THR . 4155 1 9 . CYS . 4155 1 10 . CYS . 4155 1 11 . PHE . 4155 1 12 . ASN . 4155 1 13 . LEU . 4155 1 14 . ALA . 4155 1 15 . ASN . 4155 1 16 . ARG . 4155 1 17 . LYS . 4155 1 18 . ILE . 4155 1 19 . PRO . 4155 1 20 . LEU . 4155 1 21 . GLN . 4155 1 22 . ARG . 4155 1 23 . LEU . 4155 1 24 . GLU . 4155 1 25 . SER . 4155 1 26 . TYR . 4155 1 27 . ARG . 4155 1 28 . ARG . 4155 1 29 . ILE . 4155 1 30 . THR . 4155 1 31 . SER . 4155 1 32 . GLY . 4155 1 33 . LYS . 4155 1 34 . CYS . 4155 1 35 . PRO . 4155 1 36 . GLN . 4155 1 37 . LYS . 4155 1 38 . ALA . 4155 1 39 . VAL . 4155 1 40 . ILE . 4155 1 41 . PHE . 4155 1 42 . LYS . 4155 1 43 . THR . 4155 1 44 . LYS . 4155 1 45 . LEU . 4155 1 46 . ALA . 4155 1 47 . LYS . 4155 1 48 . ASP . 4155 1 49 . ILE . 4155 1 50 . CYS . 4155 1 51 . ALA . 4155 1 52 . ASP . 4155 1 53 . PRO . 4155 1 54 . LYS . 4155 1 55 . LYS . 4155 1 56 . LYS . 4155 1 57 . TRP . 4155 1 58 . VAL . 4155 1 59 . GLN . 4155 1 60 . ASP . 4155 1 61 . SER . 4155 1 62 . MET . 4155 1 63 . LYS . 4155 1 64 . TYR . 4155 1 65 . LEU . 4155 1 66 . ASP . 4155 1 67 . GLN . 4155 1 68 . LYS . 4155 1 69 . SER . 4155 1 70 . PRO . 4155 1 71 . THR . 4155 1 72 . PRO . 4155 1 73 . LYS . 4155 1 74 . PRO . 4155 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 . PCA 1 1 4155 1 . PRO 2 2 4155 1 . ALA 3 3 4155 1 . SER 4 4 4155 1 . VAL 5 5 4155 1 . PRO 6 6 4155 1 . THR 7 7 4155 1 . THR 8 8 4155 1 . CYS 9 9 4155 1 . CYS 10 10 4155 1 . PHE 11 11 4155 1 . ASN 12 12 4155 1 . LEU 13 13 4155 1 . ALA 14 14 4155 1 . ASN 15 15 4155 1 . ARG 16 16 4155 1 . LYS 17 17 4155 1 . ILE 18 18 4155 1 . PRO 19 19 4155 1 . LEU 20 20 4155 1 . GLN 21 21 4155 1 . ARG 22 22 4155 1 . LEU 23 23 4155 1 . GLU 24 24 4155 1 . SER 25 25 4155 1 . TYR 26 26 4155 1 . ARG 27 27 4155 1 . ARG 28 28 4155 1 . ILE 29 29 4155 1 . THR 30 30 4155 1 . SER 31 31 4155 1 . GLY 32 32 4155 1 . LYS 33 33 4155 1 . CYS 34 34 4155 1 . PRO 35 35 4155 1 . GLN 36 36 4155 1 . LYS 37 37 4155 1 . ALA 38 38 4155 1 . VAL 39 39 4155 1 . ILE 40 40 4155 1 . PHE 41 41 4155 1 . LYS 42 42 4155 1 . THR 43 43 4155 1 . LYS 44 44 4155 1 . LEU 45 45 4155 1 . ALA 46 46 4155 1 . LYS 47 47 4155 1 . ASP 48 48 4155 1 . ILE 49 49 4155 1 . CYS 50 50 4155 1 . ALA 51 51 4155 1 . ASP 52 52 4155 1 . PRO 53 53 4155 1 . LYS 54 54 4155 1 . LYS 55 55 4155 1 . LYS 56 56 4155 1 . TRP 57 57 4155 1 . VAL 58 58 4155 1 . GLN 59 59 4155 1 . ASP 60 60 4155 1 . SER 61 61 4155 1 . MET 62 62 4155 1 . LYS 63 63 4155 1 . TYR 64 64 4155 1 . LEU 65 65 4155 1 . ASP 66 66 4155 1 . GLN 67 67 4155 1 . LYS 68 68 4155 1 . SER 69 69 4155 1 . PRO 70 70 4155 1 . THR 71 71 4155 1 . PRO 72 72 4155 1 . LYS 73 73 4155 1 . PRO 74 74 4155 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 4155 _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 $EOT . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4155 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_one _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_one _Entity_experimental_src_list.Entry_ID 4155 _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 $EOT . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . plasmid . . 'pET15b (Novagen)' . . . . . . 4155 1 2 1 $EOT . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . ; Eotaxin was synthesised by step-wise solid phase methods using tBoc protection chemistry. After hydrogen fluoride deprotection, the polypeptide was folded and purified by reverse phase HPLC as described by Clark-Lewis et al. (Clark-Lewis, I., Vo, L., Owen, P., and Anderson, J. (1997) Methods Enzymol. 287, 233-250. HPLC of the resulting product revealed a major peak and a significant minor peak which could not be resolved by re-chromatography. The major peak was resolved by ion-exchange chromatography on a sulfonic acid silica column. ; . . 4155 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_PCA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_PCA _Chem_comp.Entry_ID 4155 _Chem_comp.ID PCA _Chem_comp.Provenance . _Chem_comp.Name 'PYROGLUTAMIC ACID' _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code PCA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces PCC _Chem_comp.One_letter_code E _Chem_comp.Three_letter_code PCA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID GLU _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C5 H7 N O3' _Chem_comp.Formula_weight 129.114 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 13 15:19:33 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C1CC(=O)NC1C(=O)O SMILES 'OpenEye OEToolkits' 1.5.0 4155 PCA C1CC(=O)N[C@@H]1C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4155 PCA InChI=1S/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1 InChI InChI 1.03 4155 PCA O=C(O)C1NC(=O)CC1 SMILES ACDLabs 10.04 4155 PCA OC(=O)[C@@H]1CCC(=O)N1 SMILES_CANONICAL CACTVS 3.341 4155 PCA OC(=O)[CH]1CCC(=O)N1 SMILES CACTVS 3.341 4155 PCA ODHCTXKNWHHXJC-VKHMYHEASA-N InChIKey InChI 1.03 4155 PCA stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '(2S)-5-oxopyrrolidine-2-carboxylic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4155 PCA 5-oxo-L-proline 'SYSTEMATIC NAME' ACDLabs 10.04 4155 PCA stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 38.821 . 57.719 . 67.990 . 0.713 0.531 -0.633 1 . 4155 PCA CA . CA . . C . . S 0 . . . . no no . . . . 38.455 . 58.883 . 67.183 . -0.328 0.539 0.400 2 . 4155 PCA CB . CB . . C . . N 0 . . . . no no . . . . 37.375 . 59.639 . 67.947 . -1.455 -0.368 -0.140 3 . 4155 PCA CG . CG . . C . . N 0 . . . . no no . . . . 37.746 . 59.312 . 69.375 . -1.232 -0.272 -1.667 4 . 4155 PCA CD . CD . . C . . N 0 . . . . no no . . . . 38.398 . 57.930 . 69.250 . 0.231 0.082 -1.807 5 . 4155 PCA OE . OE . . O . . N 0 . . . . no no . . . . 38.575 . 57.133 . 70.197 . 0.876 -0.019 -2.829 6 . 4155 PCA C . C . . C . . N 0 . . . . no no . . . . 39.640 . 59.813 . 66.967 . 0.214 -0.015 1.691 7 . 4155 PCA O . O . . O . . N 0 . . . . no no . . . . 40.560 . 59.863 . 67.790 . 1.122 -0.812 1.672 8 . 4155 PCA OXT . OXT . . O . . N 0 . . . . no yes . . . . 39.626 . 60.540 . 65.853 . -0.311 0.374 2.863 9 . 4155 PCA H . H . . H . . N 0 . . . . no no . . . . 39.309 . 56.868 . 67.709 . 1.631 0.810 -0.489 10 . 4155 PCA HA . HA . . H . . N 0 . . . . no no . . . . 38.103 . 58.540 . 66.181 . -0.700 1.552 0.552 11 . 4155 PCA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 37.293 . 60.725 . 67.710 . -1.331 -1.393 0.208 12 . 4155 PCA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 36.325 . 59.396 . 67.657 . -2.435 0.019 0.136 13 . 4155 PCA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 38.375 . 60.080 . 69.881 . -1.439 -1.230 -2.144 14 . 4155 PCA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 36.900 . 59.365 . 70.100 . -1.857 0.511 -2.095 15 . 4155 PCA HXT . HXT . . H . . N 0 . . . . no yes . . . . 40.365 . 61.120 . 65.718 . 0.036 0.018 3.692 16 . 4155 PCA stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N CA no N 1 . 4155 PCA 2 . SING N CD no N 2 . 4155 PCA 3 . SING N H no N 3 . 4155 PCA 4 . SING CA CB no N 4 . 4155 PCA 5 . SING CA C no N 5 . 4155 PCA 6 . SING CA HA no N 6 . 4155 PCA 7 . SING CB CG no N 7 . 4155 PCA 8 . SING CB HB2 no N 8 . 4155 PCA 9 . SING CB HB3 no N 9 . 4155 PCA 10 . SING CG CD no N 10 . 4155 PCA 11 . SING CG HG2 no N 11 . 4155 PCA 12 . SING CG HG3 no N 12 . 4155 PCA 13 . DOUB CD OE no N 13 . 4155 PCA 14 . DOUB C O no N 14 . 4155 PCA 15 . SING C OXT no N 15 . 4155 PCA 16 . SING OXT HXT no N 16 . 4155 PCA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4155 _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 Eotaxin [U-15N] . . 1 $EOT . . 1.0 . . mM . . . . 4155 1 2 'sodium azide' . . . . . . . 1.0 . . mM . . . . 4155 1 3 'sodium acetate' . . . . . . . 20.0 . . mM . . . . 4155 1 4 DSS . . . . . . . 1.0 . . mM . . . . 4155 1 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 4155 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; The pH and temperature conditions were optimised in a series of 1D experiments with unlabelled protein to give predominantly a monomeric species. The same conditions were therefore chosen for use with the recombinant 15N labelled sample. ; 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 5.0 0.1 na 4155 1 pressure 1 . atm 4155 1 temperature 303 0.5 K 4155 1 stop_ save_ ############################ # Computer software used # ############################ save_software_one _Software.Sf_category software _Software.Sf_framecode software_one _Software.Entry_ID 4155 _Software.ID 1 _Software.Name nmrPipe/PIPP _Software.Version 4.2 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Peak Picking of 15N edited TOCSY and 15N edited NOESY spectra' 4155 1 stop_ save_ save_software_two _Software.Sf_category software _Software.Sf_framecode software_two _Software.Entry_ID 4155 _Software.ID 2 _Software.Name VNMR _Software.Version '5.3 Revision B' _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Peak Picking of COSY, NOESY and TOCSY spectra of unlabelled samples' 4155 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4155 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Unity _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_two _NMR_spectrometer.Entry_ID 4155 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4155 _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_one Varian Unity . 600 . . . 4155 1 2 NMR_spectrometer_two Varian Inova . 500 . . . 4155 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 4155 _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 DQF-COSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4155 1 2 TOCSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4155 1 3 NOESY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4155 1 4 ROESY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4155 1 5 '13C-HSQC (natural abundance)' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4155 1 6 '1H-15N HSQC'' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4155 1 7 '15N edited TOCSY HSQC' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4155 1 8 '15N edited NOESY HSQC' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4155 1 9 HNHA . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4155 1 10 'The 13C HSQC was collected to check methyl proton' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4155 1 11 '13C/1H shifts. The 13C eotaxin shifts are not reported' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4155 1 12 'in this deposition.' . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . . . . . . . . . . . . . . . . . . . 4155 1 stop_ 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 4155 _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 1.0 . . . 2 $citation_one . . . . 4155 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . 2 $citation_one . . . . 4155 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_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4155 _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_one . 4155 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 ALA HA H 1 4.36 . . 1 . . . . . . . . 4155 1 2 . 1 1 3 3 ALA HB1 H 1 1.41 . . 1 . . . . . . . . 4155 1 3 . 1 1 3 3 ALA HB2 H 1 1.41 . . 1 . . . . . . . . 4155 1 4 . 1 1 3 3 ALA HB3 H 1 1.41 . . 1 . . . . . . . . 4155 1 5 . 1 1 3 3 ALA N N 15 124.03 . . 1 . . . . . . . . 4155 1 6 . 1 1 3 3 ALA H H 1 8.48 . . 1 . . . . . . . . 4155 1 7 . 1 1 4 4 SER HA H 1 4.47 . . 1 . . . . . . . . 4155 1 8 . 1 1 4 4 SER HB2 H 1 3.84 . . 1 . . . . . . . . 4155 1 9 . 1 1 4 4 SER HB3 H 1 3.84 . . 1 . . . . . . . . 4155 1 10 . 1 1 4 4 SER N N 15 115.21 . . 1 . . . . . . . . 4155 1 11 . 1 1 4 4 SER H H 1 8.24 . . 1 . . . . . . . . 4155 1 12 . 1 1 5 5 VAL HA H 1 4.46 . . 1 . . . . . . . . 4155 1 13 . 1 1 5 5 VAL HB H 1 2.10 . . 1 . . . . . . . . 4155 1 14 . 1 1 5 5 VAL HG11 H 1 0.95 . . 2 . . . . . . . . 4155 1 15 . 1 1 5 5 VAL HG12 H 1 0.95 . . 2 . . . . . . . . 4155 1 16 . 1 1 5 5 VAL HG13 H 1 0.95 . . 2 . . . . . . . . 4155 1 17 . 1 1 5 5 VAL HG21 H 1 1.00 . . 2 . . . . . . . . 4155 1 18 . 1 1 5 5 VAL HG22 H 1 1.00 . . 2 . . . . . . . . 4155 1 19 . 1 1 5 5 VAL HG23 H 1 1.00 . . 2 . . . . . . . . 4155 1 20 . 1 1 5 5 VAL N N 15 123.19 . . 1 . . . . . . . . 4155 1 21 . 1 1 5 5 VAL H H 1 8.14 . . 1 . . . . . . . . 4155 1 22 . 1 1 6 6 PRO HA H 1 4.42 . . 1 . . . . . . . . 4155 1 23 . 1 1 6 6 PRO HB2 H 1 2.29 . . 2 . . . . . . . . 4155 1 24 . 1 1 6 6 PRO HB3 H 1 1.88 . . 2 . . . . . . . . 4155 1 25 . 1 1 6 6 PRO HG2 H 1 2.02 . . 2 . . . . . . . . 4155 1 26 . 1 1 6 6 PRO HG3 H 1 1.99 . . 2 . . . . . . . . 4155 1 27 . 1 1 6 6 PRO HD2 H 1 3.88 . . 2 . . . . . . . . 4155 1 28 . 1 1 6 6 PRO HD3 H 1 3.70 . . 2 . . . . . . . . 4155 1 29 . 1 1 7 7 THR HA H 1 4.34 . . 1 . . . . . . . . 4155 1 30 . 1 1 7 7 THR HB H 1 4.17 . . 1 . . . . . . . . 4155 1 31 . 1 1 7 7 THR HG21 H 1 1.21 . . 1 . . . . . . . . 4155 1 32 . 1 1 7 7 THR HG22 H 1 1.21 . . 1 . . . . . . . . 4155 1 33 . 1 1 7 7 THR HG23 H 1 1.21 . . 1 . . . . . . . . 4155 1 34 . 1 1 7 7 THR N N 15 115.87 . . 1 . . . . . . . . 4155 1 35 . 1 1 7 7 THR H H 1 8.35 . . 1 . . . . . . . . 4155 1 36 . 1 1 8 8 THR HA H 1 4.32 . . 1 . . . . . . . . 4155 1 37 . 1 1 8 8 THR HB H 1 4.14 . . 1 . . . . . . . . 4155 1 38 . 1 1 8 8 THR HG21 H 1 1.19 . . 1 . . . . . . . . 4155 1 39 . 1 1 8 8 THR HG22 H 1 1.19 . . 1 . . . . . . . . 4155 1 40 . 1 1 8 8 THR HG23 H 1 1.19 . . 1 . . . . . . . . 4155 1 41 . 1 1 8 8 THR N N 15 117.82 . . 1 . . . . . . . . 4155 1 42 . 1 1 8 8 THR H H 1 8.08 . . 1 . . . . . . . . 4155 1 43 . 1 1 9 9 CYS HA H 1 4.84 . . 1 . . . . . . . . 4155 1 44 . 1 1 9 9 CYS HB2 H 1 2.54 . . 1 . . . . . . . . 4155 1 45 . 1 1 9 9 CYS HB3 H 1 2.78 . . 1 . . . . . . . . 4155 1 46 . 1 1 9 9 CYS N N 15 119.18 . . 1 . . . . . . . . 4155 1 47 . 1 1 9 9 CYS H H 1 8.17 . . 1 . . . . . . . . 4155 1 48 . 1 1 10 10 CYS HA H 1 4.45 . . 1 . . . . . . . . 4155 1 49 . 1 1 10 10 CYS HB2 H 1 3.05 . . 2 . . . . . . . . 4155 1 50 . 1 1 10 10 CYS HB3 H 1 2.72 . . 2 . . . . . . . . 4155 1 51 . 1 1 10 10 CYS N N 15 117.81 . . 1 . . . . . . . . 4155 1 52 . 1 1 10 10 CYS H H 1 7.92 . . 1 . . . . . . . . 4155 1 53 . 1 1 11 11 PHE HA H 1 4.55 . . 1 . . . . . . . . 4155 1 54 . 1 1 11 11 PHE HB2 H 1 3.24 . . 2 . . . . . . . . 4155 1 55 . 1 1 11 11 PHE HB3 H 1 2.93 . . 2 . . . . . . . . 4155 1 56 . 1 1 11 11 PHE HD1 H 1 7.28 . . 1 . . . . . . . . 4155 1 57 . 1 1 11 11 PHE HD2 H 1 7.28 . . 1 . . . . . . . . 4155 1 58 . 1 1 11 11 PHE HE1 H 1 7.35 . . 1 . . . . . . . . 4155 1 59 . 1 1 11 11 PHE HE2 H 1 7.35 . . 1 . . . . . . . . 4155 1 60 . 1 1 11 11 PHE HZ H 1 7.33 . . 1 . . . . . . . . 4155 1 61 . 1 1 11 11 PHE H H 1 7.90 . . 1 . . . . . . . . 4155 1 62 . 1 1 12 12 ASN HA H 1 4.82 . . 1 . . . . . . . . 4155 1 63 . 1 1 12 12 ASN HB2 H 1 2.75 . . 2 . . . . . . . . 4155 1 64 . 1 1 12 12 ASN HB3 H 1 2.83 . . 2 . . . . . . . . 4155 1 65 . 1 1 12 12 ASN HD22 H 1 6.96 . . 1 . . . . . . . . 4155 1 66 . 1 1 12 12 ASN HD21 H 1 7.64 . . 1 . . . . . . . . 4155 1 67 . 1 1 12 12 ASN N N 15 117.91 . . 1 . . . . . . . . 4155 1 68 . 1 1 12 12 ASN H H 1 7.99 . . 1 . . . . . . . . 4155 1 69 . 1 1 13 13 LEU HA H 1 4.35 . . 1 . . . . . . . . 4155 1 70 . 1 1 13 13 LEU HB2 H 1 1.77 . . 1 . . . . . . . . 4155 1 71 . 1 1 13 13 LEU HB3 H 1 1.42 . . 1 . . . . . . . . 4155 1 72 . 1 1 13 13 LEU HG H 1 1.54 . . 1 . . . . . . . . 4155 1 73 . 1 1 13 13 LEU HD11 H 1 0.83 . . 1 . . . . . . . . 4155 1 74 . 1 1 13 13 LEU HD12 H 1 0.83 . . 1 . . . . . . . . 4155 1 75 . 1 1 13 13 LEU HD13 H 1 0.83 . . 1 . . . . . . . . 4155 1 76 . 1 1 13 13 LEU HD21 H 1 0.66 . . 1 . . . . . . . . 4155 1 77 . 1 1 13 13 LEU HD22 H 1 0.66 . . 1 . . . . . . . . 4155 1 78 . 1 1 13 13 LEU HD23 H 1 0.66 . . 1 . . . . . . . . 4155 1 79 . 1 1 13 13 LEU N N 15 122.63 . . 1 . . . . . . . . 4155 1 80 . 1 1 13 13 LEU H H 1 8.48 . . 1 . . . . . . . . 4155 1 81 . 1 1 14 14 ALA HA H 1 4.43 . . 1 . . . . . . . . 4155 1 82 . 1 1 14 14 ALA HB1 H 1 1.65 . . 1 . . . . . . . . 4155 1 83 . 1 1 14 14 ALA HB2 H 1 1.65 . . 1 . . . . . . . . 4155 1 84 . 1 1 14 14 ALA HB3 H 1 1.65 . . 1 . . . . . . . . 4155 1 85 . 1 1 14 14 ALA N N 15 125.77 . . 1 . . . . . . . . 4155 1 86 . 1 1 14 14 ALA H H 1 8.76 . . 1 . . . . . . . . 4155 1 87 . 1 1 15 15 ASN HA H 1 4.99 . . 1 . . . . . . . . 4155 1 88 . 1 1 15 15 ASN HB2 H 1 2.92 . . 1 . . . . . . . . 4155 1 89 . 1 1 15 15 ASN HB3 H 1 2.92 . . 1 . . . . . . . . 4155 1 90 . 1 1 15 15 ASN HD21 H 1 6.96 . . 1 . . . . . . . . 4155 1 91 . 1 1 15 15 ASN HD22 H 1 7.73 . . 1 . . . . . . . . 4155 1 92 . 1 1 15 15 ASN N N 15 120.00 . . 1 . . . . . . . . 4155 1 93 . 1 1 15 15 ASN H H 1 8.69 . . 1 . . . . . . . . 4155 1 94 . 1 1 16 16 ARG HA H 1 4.25 . . 1 . . . . . . . . 4155 1 95 . 1 1 16 16 ARG HB2 H 1 1.63 . . 1 . . . . . . . . 4155 1 96 . 1 1 16 16 ARG HB3 H 1 1.63 . . 1 . . . . . . . . 4155 1 97 . 1 1 16 16 ARG HG2 H 1 1.52 . . 1 . . . . . . . . 4155 1 98 . 1 1 16 16 ARG HG3 H 1 1.52 . . 1 . . . . . . . . 4155 1 99 . 1 1 16 16 ARG HD2 H 1 3.14 . . 1 . . . . . . . . 4155 1 100 . 1 1 16 16 ARG HD3 H 1 3.14 . . 1 . . . . . . . . 4155 1 101 . 1 1 16 16 ARG HE H 1 7.11 . . 1 . . . . . . . . 4155 1 102 . 1 1 16 16 ARG N N 15 120.01 . . 1 . . . . . . . . 4155 1 103 . 1 1 16 16 ARG H H 1 7.63 . . 1 . . . . . . . . 4155 1 104 . 1 1 17 17 LYS HA H 1 1.42 . . 1 . . . . . . . . 4155 1 105 . 1 1 17 17 LYS HB2 H 1 0.85 . . 1 . . . . . . . . 4155 1 106 . 1 1 17 17 LYS HB3 H 1 0.85 . . 1 . . . . . . . . 4155 1 107 . 1 1 17 17 LYS HD2 H 1 1.39 . . 2 . . . . . . . . 4155 1 108 . 1 1 17 17 LYS HD3 H 1 1.35 . . 2 . . . . . . . . 4155 1 109 . 1 1 17 17 LYS HE2 H 1 2.78 . . 1 . . . . . . . . 4155 1 110 . 1 1 17 17 LYS HE3 H 1 2.78 . . 1 . . . . . . . . 4155 1 111 . 1 1 17 17 LYS N N 15 120.97 . . 1 . . . . . . . . 4155 1 112 . 1 1 17 17 LYS H H 1 7.54 . . 1 . . . . . . . . 4155 1 113 . 1 1 18 18 ILE HA H 1 4.18 . . 1 . . . . . . . . 4155 1 114 . 1 1 18 18 ILE HB H 1 1.36 . . 1 . . . . . . . . 4155 1 115 . 1 1 18 18 ILE HG12 H 1 1.05 . . 2 . . . . . . . . 4155 1 116 . 1 1 18 18 ILE HG13 H 1 1.46 . . 2 . . . . . . . . 4155 1 117 . 1 1 18 18 ILE HG21 H 1 0.79 . . 1 . . . . . . . . 4155 1 118 . 1 1 18 18 ILE HG22 H 1 0.79 . . 1 . . . . . . . . 4155 1 119 . 1 1 18 18 ILE HG23 H 1 0.79 . . 1 . . . . . . . . 4155 1 120 . 1 1 18 18 ILE HD11 H 1 0.78 . . 1 . . . . . . . . 4155 1 121 . 1 1 18 18 ILE HD12 H 1 0.78 . . 1 . . . . . . . . 4155 1 122 . 1 1 18 18 ILE HD13 H 1 0.78 . . 1 . . . . . . . . 4155 1 123 . 1 1 18 18 ILE N N 15 125.80 . . 1 . . . . . . . . 4155 1 124 . 1 1 18 18 ILE H H 1 5.38 . . 1 . . . . . . . . 4155 1 125 . 1 1 19 19 PRO HA H 1 4.14 . . 1 . . . . . . . . 4155 1 126 . 1 1 19 19 PRO HB2 H 1 1.67 . . 2 . . . . . . . . 4155 1 127 . 1 1 19 19 PRO HB3 H 1 2.32 . . 2 . . . . . . . . 4155 1 128 . 1 1 19 19 PRO HG2 H 1 1.95 . . 2 . . . . . . . . 4155 1 129 . 1 1 19 19 PRO HG3 H 1 1.88 . . 2 . . . . . . . . 4155 1 130 . 1 1 19 19 PRO HD2 H 1 3.77 . . 2 . . . . . . . . 4155 1 131 . 1 1 19 19 PRO HD3 H 1 3.37 . . 2 . . . . . . . . 4155 1 132 . 1 1 20 20 LEU HA H 1 3.65 . . 1 . . . . . . . . 4155 1 133 . 1 1 20 20 LEU HB2 H 1 1.35 . . 1 . . . . . . . . 4155 1 134 . 1 1 20 20 LEU HB3 H 1 0.86 . . 1 . . . . . . . . 4155 1 135 . 1 1 20 20 LEU HG H 1 1.47 . . 1 . . . . . . . . 4155 1 136 . 1 1 20 20 LEU HD11 H 1 0.55 . . 1 . . . . . . . . 4155 1 137 . 1 1 20 20 LEU HD12 H 1 0.55 . . 1 . . . . . . . . 4155 1 138 . 1 1 20 20 LEU HD13 H 1 0.55 . . 1 . . . . . . . . 4155 1 139 . 1 1 20 20 LEU HD21 H 1 0.49 . . 1 . . . . . . . . 4155 1 140 . 1 1 20 20 LEU HD22 H 1 0.49 . . 1 . . . . . . . . 4155 1 141 . 1 1 20 20 LEU HD23 H 1 0.49 . . 1 . . . . . . . . 4155 1 142 . 1 1 20 20 LEU N N 15 124.46 . . 1 . . . . . . . . 4155 1 143 . 1 1 20 20 LEU H H 1 8.06 . . 1 . . . . . . . . 4155 1 144 . 1 1 21 21 GLN HA H 1 4.18 . . 1 . . . . . . . . 4155 1 145 . 1 1 21 21 GLN HB2 H 1 2.11 . . 2 . . . . . . . . 4155 1 146 . 1 1 21 21 GLN HB3 H 1 2.06 . . 2 . . . . . . . . 4155 1 147 . 1 1 21 21 GLN HG2 H 1 2.42 . . 1 . . . . . . . . 4155 1 148 . 1 1 21 21 GLN HG3 H 1 2.42 . . 1 . . . . . . . . 4155 1 149 . 1 1 21 21 GLN HE21 H 1 6.89 . . 1 . . . . . . . . 4155 1 150 . 1 1 21 21 GLN HE22 H 1 7.54 . . 1 . . . . . . . . 4155 1 151 . 1 1 21 21 GLN N N 15 113.45 . . 1 . . . . . . . . 4155 1 152 . 1 1 21 21 GLN H H 1 8.60 . . 1 . . . . . . . . 4155 1 153 . 1 1 22 22 ARG HA H 1 4.35 . . 1 . . . . . . . . 4155 1 154 . 1 1 22 22 ARG HB2 H 1 2.09 . . 1 . . . . . . . . 4155 1 155 . 1 1 22 22 ARG HB3 H 1 1.77 . . 1 . . . . . . . . 4155 1 156 . 1 1 22 22 ARG HG2 H 1 1.66 . . 1 . . . . . . . . 4155 1 157 . 1 1 22 22 ARG HG3 H 1 1.66 . . 1 . . . . . . . . 4155 1 158 . 1 1 22 22 ARG HD2 H 1 3.20 . . 2 . . . . . . . . 4155 1 159 . 1 1 22 22 ARG HD3 H 1 3.07 . . 2 . . . . . . . . 4155 1 160 . 1 1 22 22 ARG HE H 1 7.38 . . 1 . . . . . . . . 4155 1 161 . 1 1 22 22 ARG N N 15 115.45 . . 1 . . . . . . . . 4155 1 162 . 1 1 22 22 ARG H H 1 7.87 . . 1 . . . . . . . . 4155 1 163 . 1 1 23 23 LEU HA H 1 4.36 . . 1 . . . . . . . . 4155 1 164 . 1 1 23 23 LEU HB2 H 1 2.24 . . 1 . . . . . . . . 4155 1 165 . 1 1 23 23 LEU HB3 H 1 1.35 . . 1 . . . . . . . . 4155 1 166 . 1 1 23 23 LEU HG H 1 1.74 . . 1 . . . . . . . . 4155 1 167 . 1 1 23 23 LEU HD11 H 1 0.66 . . 1 . . . . . . . . 4155 1 168 . 1 1 23 23 LEU HD12 H 1 0.66 . . 1 . . . . . . . . 4155 1 169 . 1 1 23 23 LEU HD13 H 1 0.66 . . 1 . . . . . . . . 4155 1 170 . 1 1 23 23 LEU HD21 H 1 0.54 . . 1 . . . . . . . . 4155 1 171 . 1 1 23 23 LEU HD22 H 1 0.54 . . 1 . . . . . . . . 4155 1 172 . 1 1 23 23 LEU HD23 H 1 0.54 . . 1 . . . . . . . . 4155 1 173 . 1 1 23 23 LEU N N 15 119.35 . . 1 . . . . . . . . 4155 1 174 . 1 1 23 23 LEU H H 1 7.69 . . 1 . . . . . . . . 4155 1 175 . 1 1 24 24 GLU HA H 1 4.66 . . 1 . . . . . . . . 4155 1 176 . 1 1 24 24 GLU HB2 H 1 1.92 . . 2 . . . . . . . . 4155 1 177 . 1 1 24 24 GLU HB3 H 1 1.70 . . 2 . . . . . . . . 4155 1 178 . 1 1 24 24 GLU N N 15 120.54 . . 1 . . . . . . . . 4155 1 179 . 1 1 24 24 GLU H H 1 9.19 . . 1 . . . . . . . . 4155 1 180 . 1 1 25 25 SER HA H 1 4.77 . . 1 . . . . . . . . 4155 1 181 . 1 1 25 25 SER HB2 H 1 4.09 . . 2 . . . . . . . . 4155 1 182 . 1 1 25 25 SER HB3 H 1 3.99 . . 2 . . . . . . . . 4155 1 183 . 1 1 25 25 SER N N 15 109.40 . . 1 . . . . . . . . 4155 1 184 . 1 1 25 25 SER H H 1 8.16 . . 1 . . . . . . . . 4155 1 185 . 1 1 26 26 TYR HA H 1 5.76 . . 1 . . . . . . . . 4155 1 186 . 1 1 26 26 TYR HB2 H 1 2.31 . . 1 . . . . . . . . 4155 1 187 . 1 1 26 26 TYR HB3 H 1 2.84 . . 1 . . . . . . . . 4155 1 188 . 1 1 26 26 TYR HD1 H 1 6.73 . . 1 . . . . . . . . 4155 1 189 . 1 1 26 26 TYR HD2 H 1 6.73 . . 1 . . . . . . . . 4155 1 190 . 1 1 26 26 TYR HE1 H 1 6.83 . . 1 . . . . . . . . 4155 1 191 . 1 1 26 26 TYR HE2 H 1 6.83 . . 1 . . . . . . . . 4155 1 192 . 1 1 26 26 TYR N N 15 115.88 . . 1 . . . . . . . . 4155 1 193 . 1 1 26 26 TYR H H 1 8.65 . . 1 . . . . . . . . 4155 1 194 . 1 1 27 27 ARG HA H 1 4.51 . . 1 . . . . . . . . 4155 1 195 . 1 1 27 27 ARG HB2 H 1 1.72 . . 2 . . . . . . . . 4155 1 196 . 1 1 27 27 ARG HB3 H 1 1.44 . . 2 . . . . . . . . 4155 1 197 . 1 1 27 27 ARG HG2 H 1 1.63 . . 1 . . . . . . . . 4155 1 198 . 1 1 27 27 ARG HG3 H 1 1.63 . . 1 . . . . . . . . 4155 1 199 . 1 1 27 27 ARG HD2 H 1 3.12 . . 1 . . . . . . . . 4155 1 200 . 1 1 27 27 ARG HD3 H 1 3.12 . . 1 . . . . . . . . 4155 1 201 . 1 1 27 27 ARG HE H 1 7.19 . . 1 . . . . . . . . 4155 1 202 . 1 1 27 27 ARG N N 15 117.88 . . 1 . . . . . . . . 4155 1 203 . 1 1 27 27 ARG H H 1 8.66 . . 1 . . . . . . . . 4155 1 204 . 1 1 28 28 ARG HA H 1 4.72 . . 1 . . . . . . . . 4155 1 205 . 1 1 28 28 ARG HB2 H 1 1.72 . . 1 . . . . . . . . 4155 1 206 . 1 1 28 28 ARG HB3 H 1 1.80 . . 1 . . . . . . . . 4155 1 207 . 1 1 28 28 ARG HG2 H 1 1.56 . . 1 . . . . . . . . 4155 1 208 . 1 1 28 28 ARG HG3 H 1 1.56 . . 1 . . . . . . . . 4155 1 209 . 1 1 28 28 ARG HD2 H 1 3.20 . . 1 . . . . . . . . 4155 1 210 . 1 1 28 28 ARG HD3 H 1 3.20 . . 1 . . . . . . . . 4155 1 211 . 1 1 28 28 ARG N N 15 121.48 . . 1 . . . . . . . . 4155 1 212 . 1 1 28 28 ARG H H 1 8.93 . . 1 . . . . . . . . 4155 1 213 . 1 1 29 29 ILE HA H 1 4.38 . . 1 . . . . . . . . 4155 1 214 . 1 1 29 29 ILE HB H 1 1.95 . . 1 . . . . . . . . 4155 1 215 . 1 1 29 29 ILE HG12 H 1 1.19 . . 2 . . . . . . . . 4155 1 216 . 1 1 29 29 ILE HG13 H 1 1.42 . . 2 . . . . . . . . 4155 1 217 . 1 1 29 29 ILE HG21 H 1 1.01 . . 1 . . . . . . . . 4155 1 218 . 1 1 29 29 ILE HG22 H 1 1.01 . . 1 . . . . . . . . 4155 1 219 . 1 1 29 29 ILE HG23 H 1 1.01 . . 1 . . . . . . . . 4155 1 220 . 1 1 29 29 ILE HD11 H 1 0.83 . . 1 . . . . . . . . 4155 1 221 . 1 1 29 29 ILE HD12 H 1 0.83 . . 1 . . . . . . . . 4155 1 222 . 1 1 29 29 ILE HD13 H 1 0.83 . . 1 . . . . . . . . 4155 1 223 . 1 1 29 29 ILE N N 15 123.19 . . 1 . . . . . . . . 4155 1 224 . 1 1 29 29 ILE H H 1 8.47 . . 1 . . . . . . . . 4155 1 225 . 1 1 30 30 THR HA H 1 4.48 . . 1 . . . . . . . . 4155 1 226 . 1 1 30 30 THR HB H 1 4.36 . . 1 . . . . . . . . 4155 1 227 . 1 1 30 30 THR HG21 H 1 1.14 . . 1 . . . . . . . . 4155 1 228 . 1 1 30 30 THR HG22 H 1 1.14 . . 1 . . . . . . . . 4155 1 229 . 1 1 30 30 THR HG23 H 1 1.14 . . 1 . . . . . . . . 4155 1 230 . 1 1 30 30 THR N N 15 117.00 . . 1 . . . . . . . . 4155 1 231 . 1 1 30 30 THR H H 1 8.40 . . 1 . . . . . . . . 4155 1 232 . 1 1 31 31 SER HA H 1 4.37 . . 1 . . . . . . . . 4155 1 233 . 1 1 31 31 SER HB2 H 1 4.03 . . 1 . . . . . . . . 4155 1 234 . 1 1 31 31 SER HB3 H 1 3.74 . . 1 . . . . . . . . 4155 1 235 . 1 1 31 31 SER N N 15 117.06 . . 1 . . . . . . . . 4155 1 236 . 1 1 31 31 SER H H 1 7.84 . . 1 . . . . . . . . 4155 1 237 . 1 1 32 32 GLY HA2 H 1 4.00 . . 1 . . . . . . . . 4155 1 238 . 1 1 32 32 GLY HA3 H 1 4.00 . . 1 . . . . . . . . 4155 1 239 . 1 1 32 32 GLY N N 15 114.30 . . 1 . . . . . . . . 4155 1 240 . 1 1 32 32 GLY H H 1 8.84 . . 1 . . . . . . . . 4155 1 241 . 1 1 33 33 LYS HA H 1 4.28 . . 1 . . . . . . . . 4155 1 242 . 1 1 33 33 LYS HB2 H 1 1.70 . . 4 . . . . . . . . 4155 1 243 . 1 1 33 33 LYS HB3 H 1 1.70 . . 4 . . . . . . . . 4155 1 244 . 1 1 33 33 LYS N N 15 118.80 . . 1 . . . . . . . . 4155 1 245 . 1 1 33 33 LYS H H 1 8.30 . . 1 . . . . . . . . 4155 1 246 . 1 1 34 34 CYS HA H 1 5.15 . . 1 . . . . . . . . 4155 1 247 . 1 1 34 34 CYS HB2 H 1 2.65 . . 1 . . . . . . . . 4155 1 248 . 1 1 34 34 CYS HB3 H 1 3.41 . . 1 . . . . . . . . 4155 1 249 . 1 1 34 34 CYS N N 15 117.21 . . 1 . . . . . . . . 4155 1 250 . 1 1 34 34 CYS H H 1 7.57 . . 1 . . . . . . . . 4155 1 251 . 1 1 35 35 PRO HA H 1 4.36 . . 1 . . . . . . . . 4155 1 252 . 1 1 35 35 PRO HB2 H 1 2.38 . . 2 . . . . . . . . 4155 1 253 . 1 1 35 35 PRO HB3 H 1 2.12 . . 2 . . . . . . . . 4155 1 254 . 1 1 35 35 PRO HD2 H 1 3.88 . . 2 . . . . . . . . 4155 1 255 . 1 1 35 35 PRO HD3 H 1 3.59 . . 2 . . . . . . . . 4155 1 256 . 1 1 36 36 GLN HA H 1 4.57 . . 1 . . . . . . . . 4155 1 257 . 1 1 36 36 GLN HB2 H 1 2.05 . . 2 . . . . . . . . 4155 1 258 . 1 1 36 36 GLN HB3 H 1 1.93 . . 2 . . . . . . . . 4155 1 259 . 1 1 36 36 GLN HG2 H 1 2.17 . . 1 . . . . . . . . 4155 1 260 . 1 1 36 36 GLN HG3 H 1 2.17 . . 1 . . . . . . . . 4155 1 261 . 1 1 36 36 GLN HE21 H 1 6.69 . . 1 . . . . . . . . 4155 1 262 . 1 1 36 36 GLN HE22 H 1 7.34 . . 1 . . . . . . . . 4155 1 263 . 1 1 36 36 GLN N N 15 112.55 . . 1 . . . . . . . . 4155 1 264 . 1 1 36 36 GLN H H 1 7.15 . . 1 . . . . . . . . 4155 1 265 . 1 1 37 37 LYS HA H 1 4.28 . . 1 . . . . . . . . 4155 1 266 . 1 1 37 37 LYS HB2 H 1 1.94 . . 2 . . . . . . . . 4155 1 267 . 1 1 37 37 LYS HB3 H 1 1.78 . . 2 . . . . . . . . 4155 1 268 . 1 1 37 37 LYS HG2 H 1 1.37 . . 4 . . . . . . . . 4155 1 269 . 1 1 37 37 LYS HG3 H 1 1.37 . . 4 . . . . . . . . 4155 1 270 . 1 1 37 37 LYS HD2 H 1 1.52 . . 4 . . . . . . . . 4155 1 271 . 1 1 37 37 LYS HD3 H 1 1.52 . . 4 . . . . . . . . 4155 1 272 . 1 1 37 37 LYS HE2 H 1 2.95 . . 1 . . . . . . . . 4155 1 273 . 1 1 37 37 LYS HE3 H 1 2.95 . . 1 . . . . . . . . 4155 1 274 . 1 1 37 37 LYS N N 15 124.13 . . 1 . . . . . . . . 4155 1 275 . 1 1 37 37 LYS H H 1 8.58 . . 1 . . . . . . . . 4155 1 276 . 1 1 38 38 ALA HA H 1 4.74 . . 1 . . . . . . . . 4155 1 277 . 1 1 38 38 ALA HB1 H 1 1.34 . . 1 . . . . . . . . 4155 1 278 . 1 1 38 38 ALA HB2 H 1 1.34 . . 1 . . . . . . . . 4155 1 279 . 1 1 38 38 ALA HB3 H 1 1.34 . . 1 . . . . . . . . 4155 1 280 . 1 1 38 38 ALA N N 15 121.84 . . 1 . . . . . . . . 4155 1 281 . 1 1 38 38 ALA H H 1 7.86 . . 1 . . . . . . . . 4155 1 282 . 1 1 39 39 VAL HA H 1 4.50 . . 1 . . . . . . . . 4155 1 283 . 1 1 39 39 VAL HB H 1 1.38 . . 1 . . . . . . . . 4155 1 284 . 1 1 39 39 VAL HG11 H 1 0.22 . . 1 . . . . . . . . 4155 1 285 . 1 1 39 39 VAL HG12 H 1 0.22 . . 1 . . . . . . . . 4155 1 286 . 1 1 39 39 VAL HG13 H 1 0.22 . . 1 . . . . . . . . 4155 1 287 . 1 1 39 39 VAL HG21 H 1 0.53 . . 1 . . . . . . . . 4155 1 288 . 1 1 39 39 VAL HG22 H 1 0.53 . . 1 . . . . . . . . 4155 1 289 . 1 1 39 39 VAL HG23 H 1 0.53 . . 1 . . . . . . . . 4155 1 290 . 1 1 39 39 VAL N N 15 118.58 . . 1 . . . . . . . . 4155 1 291 . 1 1 39 39 VAL H H 1 8.38 . . 1 . . . . . . . . 4155 1 292 . 1 1 40 40 ILE HA H 1 4.85 . . 1 . . . . . . . . 4155 1 293 . 1 1 40 40 ILE HB H 1 1.58 . . 1 . . . . . . . . 4155 1 294 . 1 1 40 40 ILE HG12 H 1 0.95 . . 2 . . . . . . . . 4155 1 295 . 1 1 40 40 ILE HG13 H 1 1.45 . . 2 . . . . . . . . 4155 1 296 . 1 1 40 40 ILE HG21 H 1 0.77 . . 1 . . . . . . . . 4155 1 297 . 1 1 40 40 ILE HG22 H 1 0.77 . . 1 . . . . . . . . 4155 1 298 . 1 1 40 40 ILE HG23 H 1 0.77 . . 1 . . . . . . . . 4155 1 299 . 1 1 40 40 ILE HD11 H 1 0.74 . . 1 . . . . . . . . 4155 1 300 . 1 1 40 40 ILE HD12 H 1 0.74 . . 1 . . . . . . . . 4155 1 301 . 1 1 40 40 ILE HD13 H 1 0.74 . . 1 . . . . . . . . 4155 1 302 . 1 1 40 40 ILE N N 15 123.26 . . 1 . . . . . . . . 4155 1 303 . 1 1 40 40 ILE H H 1 8.80 . . 1 . . . . . . . . 4155 1 304 . 1 1 41 41 PHE HA H 1 5.30 . . 1 . . . . . . . . 4155 1 305 . 1 1 41 41 PHE HB2 H 1 2.92 . . 1 . . . . . . . . 4155 1 306 . 1 1 41 41 PHE HB3 H 1 3.05 . . 1 . . . . . . . . 4155 1 307 . 1 1 41 41 PHE HE1 H 1 6.78 . . 1 . . . . . . . . 4155 1 308 . 1 1 41 41 PHE HE2 H 1 6.78 . . 1 . . . . . . . . 4155 1 309 . 1 1 41 41 PHE HZ H 1 7.12 . . 1 . . . . . . . . 4155 1 310 . 1 1 41 41 PHE N N 15 126.84 . . 1 . . . . . . . . 4155 1 311 . 1 1 41 41 PHE H H 1 9.50 . . 1 . . . . . . . . 4155 1 312 . 1 1 42 42 LYS HA H 1 5.40 . . 1 . . . . . . . . 4155 1 313 . 1 1 42 42 LYS HB2 H 1 1.74 . . 1 . . . . . . . . 4155 1 314 . 1 1 42 42 LYS HB3 H 1 1.74 . . 1 . . . . . . . . 4155 1 315 . 1 1 42 42 LYS HG2 H 1 1.45 . . 1 . . . . . . . . 4155 1 316 . 1 1 42 42 LYS HG3 H 1 1.45 . . 1 . . . . . . . . 4155 1 317 . 1 1 42 42 LYS HD2 H 1 1.54 . . 1 . . . . . . . . 4155 1 318 . 1 1 42 42 LYS HD3 H 1 1.54 . . 1 . . . . . . . . 4155 1 319 . 1 1 42 42 LYS HE2 H 1 2.94 . . 1 . . . . . . . . 4155 1 320 . 1 1 42 42 LYS HE3 H 1 2.94 . . 1 . . . . . . . . 4155 1 321 . 1 1 42 42 LYS N N 15 123.20 . . 1 . . . . . . . . 4155 1 322 . 1 1 42 42 LYS H H 1 8.90 . . 1 . . . . . . . . 4155 1 323 . 1 1 43 43 THR HA H 1 5.29 . . 1 . . . . . . . . 4155 1 324 . 1 1 43 43 THR HB H 1 4.86 . . 1 . . . . . . . . 4155 1 325 . 1 1 43 43 THR HG21 H 1 1.28 . . 1 . . . . . . . . 4155 1 326 . 1 1 43 43 THR HG22 H 1 1.28 . . 1 . . . . . . . . 4155 1 327 . 1 1 43 43 THR HG23 H 1 1.28 . . 1 . . . . . . . . 4155 1 328 . 1 1 43 43 THR N N 15 116.88 . . 1 . . . . . . . . 4155 1 329 . 1 1 43 43 THR H H 1 9.15 . . 1 . . . . . . . . 4155 1 330 . 1 1 44 44 LYS HA H 1 4.24 . . 1 . . . . . . . . 4155 1 331 . 1 1 44 44 LYS HB2 H 1 1.72 . . 1 . . . . . . . . 4155 1 332 . 1 1 44 44 LYS HB3 H 1 1.72 . . 1 . . . . . . . . 4155 1 333 . 1 1 44 44 LYS HG2 H 1 1.41 . . 1 . . . . . . . . 4155 1 334 . 1 1 44 44 LYS HG3 H 1 1.41 . . 1 . . . . . . . . 4155 1 335 . 1 1 44 44 LYS HD2 H 1 2.04 . . 1 . . . . . . . . 4155 1 336 . 1 1 44 44 LYS HD3 H 1 2.04 . . 1 . . . . . . . . 4155 1 337 . 1 1 44 44 LYS N N 15 119.83 . . 1 . . . . . . . . 4155 1 338 . 1 1 44 44 LYS H H 1 8.74 . . 1 . . . . . . . . 4155 1 339 . 1 1 45 45 LEU HA H 1 4.48 . . 1 . . . . . . . . 4155 1 340 . 1 1 45 45 LEU HB2 H 1 1.81 . . 2 . . . . . . . . 4155 1 341 . 1 1 45 45 LEU HB3 H 1 1.66 . . 2 . . . . . . . . 4155 1 342 . 1 1 45 45 LEU HG H 1 1.60 . . 1 . . . . . . . . 4155 1 343 . 1 1 45 45 LEU HD11 H 1 0.88 . . 2 . . . . . . . . 4155 1 344 . 1 1 45 45 LEU HD12 H 1 0.88 . . 2 . . . . . . . . 4155 1 345 . 1 1 45 45 LEU HD13 H 1 0.88 . . 2 . . . . . . . . 4155 1 346 . 1 1 45 45 LEU HD21 H 1 0.94 . . 2 . . . . . . . . 4155 1 347 . 1 1 45 45 LEU HD22 H 1 0.94 . . 2 . . . . . . . . 4155 1 348 . 1 1 45 45 LEU HD23 H 1 0.94 . . 2 . . . . . . . . 4155 1 349 . 1 1 45 45 LEU N N 15 118.47 . . 1 . . . . . . . . 4155 1 350 . 1 1 45 45 LEU H H 1 7.66 . . 1 . . . . . . . . 4155 1 351 . 1 1 46 46 ALA HA H 1 3.99 . . 1 . . . . . . . . 4155 1 352 . 1 1 46 46 ALA HB1 H 1 1.45 . . 1 . . . . . . . . 4155 1 353 . 1 1 46 46 ALA HB2 H 1 1.45 . . 1 . . . . . . . . 4155 1 354 . 1 1 46 46 ALA HB3 H 1 1.45 . . 1 . . . . . . . . 4155 1 355 . 1 1 46 46 ALA N N 15 119.05 . . 1 . . . . . . . . 4155 1 356 . 1 1 46 46 ALA H H 1 8.03 . . 1 . . . . . . . . 4155 1 357 . 1 1 47 47 LYS HA H 1 4.57 . . 1 . . . . . . . . 4155 1 358 . 1 1 47 47 LYS HB2 H 1 1.80 . . 4 . . . . . . . . 4155 1 359 . 1 1 47 47 LYS HB3 H 1 1.71 . . 4 . . . . . . . . 4155 1 360 . 1 1 47 47 LYS N N 15 117.05 . . 1 . . . . . . . . 4155 1 361 . 1 1 47 47 LYS H H 1 7.26 . . 1 . . . . . . . . 4155 1 362 . 1 1 48 48 ASP HA H 1 5.60 . . 1 . . . . . . . . 4155 1 363 . 1 1 48 48 ASP HB2 H 1 2.62 . . 1 . . . . . . . . 4155 1 364 . 1 1 48 48 ASP HB3 H 1 2.42 . . 1 . . . . . . . . 4155 1 365 . 1 1 48 48 ASP N N 15 123.21 . . 1 . . . . . . . . 4155 1 366 . 1 1 48 48 ASP H H 1 8.37 . . 1 . . . . . . . . 4155 1 367 . 1 1 49 49 ILE HA H 1 4.44 . . 1 . . . . . . . . 4155 1 368 . 1 1 49 49 ILE HB H 1 1.98 . . 1 . . . . . . . . 4155 1 369 . 1 1 49 49 ILE HG12 H 1 1.26 . . 2 . . . . . . . . 4155 1 370 . 1 1 49 49 ILE HG13 H 1 1.50 . . 2 . . . . . . . . 4155 1 371 . 1 1 49 49 ILE HG21 H 1 1.11 . . 1 . . . . . . . . 4155 1 372 . 1 1 49 49 ILE HG22 H 1 1.11 . . 1 . . . . . . . . 4155 1 373 . 1 1 49 49 ILE HG23 H 1 1.11 . . 1 . . . . . . . . 4155 1 374 . 1 1 49 49 ILE HD11 H 1 0.85 . . 1 . . . . . . . . 4155 1 375 . 1 1 49 49 ILE HD12 H 1 0.85 . . 1 . . . . . . . . 4155 1 376 . 1 1 49 49 ILE HD13 H 1 0.85 . . 1 . . . . . . . . 4155 1 377 . 1 1 49 49 ILE N N 15 122.98 . . 1 . . . . . . . . 4155 1 378 . 1 1 49 49 ILE H H 1 9.38 . . 1 . . . . . . . . 4155 1 379 . 1 1 50 50 CYS HA H 1 5.33 . . 1 . . . . . . . . 4155 1 380 . 1 1 50 50 CYS HB2 H 1 3.60 . . 1 . . . . . . . . 4155 1 381 . 1 1 50 50 CYS HB3 H 1 2.85 . . 1 . . . . . . . . 4155 1 382 . 1 1 50 50 CYS N N 15 126.71 . . 1 . . . . . . . . 4155 1 383 . 1 1 50 50 CYS H H 1 8.93 . . 1 . . . . . . . . 4155 1 384 . 1 1 51 51 ALA HA H 1 4.86 . . 1 . . . . . . . . 4155 1 385 . 1 1 51 51 ALA HB1 H 1 1.36 . . 1 . . . . . . . . 4155 1 386 . 1 1 51 51 ALA HB2 H 1 1.36 . . 1 . . . . . . . . 4155 1 387 . 1 1 51 51 ALA HB3 H 1 1.36 . . 1 . . . . . . . . 4155 1 388 . 1 1 51 51 ALA N N 15 125.55 . . 1 . . . . . . . . 4155 1 389 . 1 1 51 51 ALA H H 1 9.68 . . 1 . . . . . . . . 4155 1 390 . 1 1 52 52 ASP HA H 1 4.80 . . 1 . . . . . . . . 4155 1 391 . 1 1 52 52 ASP HB2 H 1 2.92 . . 2 . . . . . . . . 4155 1 392 . 1 1 52 52 ASP HB3 H 1 2.52 . . 2 . . . . . . . . 4155 1 393 . 1 1 52 52 ASP N N 15 120.57 . . 1 . . . . . . . . 4155 1 394 . 1 1 52 52 ASP H H 1 8.59 . . 1 . . . . . . . . 4155 1 395 . 1 1 53 53 PRO HA H 1 4.05 . . 1 . . . . . . . . 4155 1 396 . 1 1 53 53 PRO HB2 H 1 1.95 . . 2 . . . . . . . . 4155 1 397 . 1 1 53 53 PRO HB3 H 1 1.95 . . 2 . . . . . . . . 4155 1 398 . 1 1 53 53 PRO HG2 H 1 1.81 . . 1 . . . . . . . . 4155 1 399 . 1 1 53 53 PRO HG3 H 1 1.81 . . 1 . . . . . . . . 4155 1 400 . 1 1 53 53 PRO HD2 H 1 4.10 . . 1 . . . . . . . . 4155 1 401 . 1 1 53 53 PRO HD3 H 1 4.10 . . 1 . . . . . . . . 4155 1 402 . 1 1 54 54 LYS HA H 1 4.00 . . 1 . . . . . . . . 4155 1 403 . 1 1 54 54 LYS HB2 H 1 1.79 . . 4 . . . . . . . . 4155 1 404 . 1 1 54 54 LYS HB3 H 1 1.79 . . 4 . . . . . . . . 4155 1 405 . 1 1 54 54 LYS HG2 H 1 1.42 . . 4 . . . . . . . . 4155 1 406 . 1 1 54 54 LYS HG3 H 1 1.42 . . 4 . . . . . . . . 4155 1 407 . 1 1 54 54 LYS HE2 H 1 3.00 . . 1 . . . . . . . . 4155 1 408 . 1 1 54 54 LYS HE3 H 1 3.00 . . 1 . . . . . . . . 4155 1 409 . 1 1 54 54 LYS N N 15 117.60 . . 1 . . . . . . . . 4155 1 410 . 1 1 54 54 LYS H H 1 8.31 . . 1 . . . . . . . . 4155 1 411 . 1 1 55 55 LYS HA H 1 4.31 . . 1 . . . . . . . . 4155 1 412 . 1 1 55 55 LYS N N 15 118.61 . . 1 . . . . . . . . 4155 1 413 . 1 1 55 55 LYS H H 1 7.58 . . 1 . . . . . . . . 4155 1 414 . 1 1 56 56 LYS HA H 1 3.86 . . 1 . . . . . . . . 4155 1 415 . 1 1 56 56 LYS HB2 H 1 2.04 . . 2 . . . . . . . . 4155 1 416 . 1 1 56 56 LYS HB3 H 1 1.96 . . 2 . . . . . . . . 4155 1 417 . 1 1 56 56 LYS HD2 H 1 1.80 . . 4 . . . . . . . . 4155 1 418 . 1 1 56 56 LYS HD3 H 1 1.67 . . 4 . . . . . . . . 4155 1 419 . 1 1 56 56 LYS HE2 H 1 3.06 . . 1 . . . . . . . . 4155 1 420 . 1 1 56 56 LYS HE3 H 1 3.06 . . 1 . . . . . . . . 4155 1 421 . 1 1 56 56 LYS N N 15 126.63 . . 1 . . . . . . . . 4155 1 422 . 1 1 56 56 LYS H H 1 8.87 . . 1 . . . . . . . . 4155 1 423 . 1 1 57 57 TRP HA H 1 4.56 . . 1 . . . . . . . . 4155 1 424 . 1 1 57 57 TRP HB2 H 1 3.48 . . 1 . . . . . . . . 4155 1 425 . 1 1 57 57 TRP HB3 H 1 3.25 . . 1 . . . . . . . . 4155 1 426 . 1 1 57 57 TRP HZ3 H 1 6.52 . . 1 . . . . . . . . 4155 1 427 . 1 1 57 57 TRP HH2 H 1 6.84 . . 1 . . . . . . . . 4155 1 428 . 1 1 57 57 TRP HE3 H 1 7.29 . . 1 . . . . . . . . 4155 1 429 . 1 1 57 57 TRP HZ2 H 1 7.27 . . 1 . . . . . . . . 4155 1 430 . 1 1 57 57 TRP N N 15 114.94 . . 1 . . . . . . . . 4155 1 431 . 1 1 57 57 TRP H H 1 8.56 . . 1 . . . . . . . . 4155 1 432 . 1 1 58 58 VAL HA H 1 2.92 . . 1 . . . . . . . . 4155 1 433 . 1 1 58 58 VAL HB H 1 1.97 . . 1 . . . . . . . . 4155 1 434 . 1 1 58 58 VAL HG11 H 1 0.50 . . 1 . . . . . . . . 4155 1 435 . 1 1 58 58 VAL HG12 H 1 0.50 . . 1 . . . . . . . . 4155 1 436 . 1 1 58 58 VAL HG13 H 1 0.50 . . 1 . . . . . . . . 4155 1 437 . 1 1 58 58 VAL HG21 H 1 -0.60 . . 1 . . . . . . . . 4155 1 438 . 1 1 58 58 VAL HG22 H 1 -0.60 . . 1 . . . . . . . . 4155 1 439 . 1 1 58 58 VAL HG23 H 1 -0.60 . . 1 . . . . . . . . 4155 1 440 . 1 1 58 58 VAL N N 15 126.59 . . 1 . . . . . . . . 4155 1 441 . 1 1 58 58 VAL H H 1 6.26 . . 1 . . . . . . . . 4155 1 442 . 1 1 59 59 GLN HA H 1 3.94 . . 1 . . . . . . . . 4155 1 443 . 1 1 59 59 GLN HB2 H 1 4.00 . . 2 . . . . . . . . 4155 1 444 . 1 1 59 59 GLN HB3 H 1 2.12 . . 2 . . . . . . . . 4155 1 445 . 1 1 59 59 GLN HG2 H 1 2.44 . . 2 . . . . . . . . 4155 1 446 . 1 1 59 59 GLN HG3 H 1 2.32 . . 2 . . . . . . . . 4155 1 447 . 1 1 59 59 GLN HE21 H 1 6.65 . . 1 . . . . . . . . 4155 1 448 . 1 1 59 59 GLN HE22 H 1 7.49 . . 1 . . . . . . . . 4155 1 449 . 1 1 59 59 GLN N N 15 120.60 . . 1 . . . . . . . . 4155 1 450 . 1 1 59 59 GLN H H 1 7.46 . . 1 . . . . . . . . 4155 1 451 . 1 1 60 60 ASP HA H 1 4.37 . . 1 . . . . . . . . 4155 1 452 . 1 1 60 60 ASP HB2 H 1 2.69 . . 1 . . . . . . . . 4155 1 453 . 1 1 60 60 ASP HB3 H 1 2.79 . . 1 . . . . . . . . 4155 1 454 . 1 1 60 60 ASP N N 15 120.08 . . 1 . . . . . . . . 4155 1 455 . 1 1 60 60 ASP H H 1 9.00 . . 1 . . . . . . . . 4155 1 456 . 1 1 61 61 SER HA H 1 4.22 . . 1 . . . . . . . . 4155 1 457 . 1 1 61 61 SER HB2 H 1 4.23 . . 1 . . . . . . . . 4155 1 458 . 1 1 61 61 SER HB3 H 1 3.50 . . 1 . . . . . . . . 4155 1 459 . 1 1 61 61 SER N N 15 118.63 . . 1 . . . . . . . . 4155 1 460 . 1 1 61 61 SER H H 1 7.98 . . 1 . . . . . . . . 4155 1 461 . 1 1 61 61 SER HG H 1 4.95 . . 1 . . . . . . . . 4155 1 462 . 1 1 62 62 MET HA H 1 3.62 . . 1 . . . . . . . . 4155 1 463 . 1 1 62 62 MET HB2 H 1 0.47 . . 2 . . . . . . . . 4155 1 464 . 1 1 62 62 MET HB3 H 1 1.67 . . 2 . . . . . . . . 4155 1 465 . 1 1 62 62 MET HG2 H 1 2.25 . . 4 . . . . . . . . 4155 1 466 . 1 1 62 62 MET HG3 H 1 2.25 . . 4 . . . . . . . . 4155 1 467 . 1 1 62 62 MET N N 15 121.20 . . 1 . . . . . . . . 4155 1 468 . 1 1 62 62 MET H H 1 8.12 . . 1 . . . . . . . . 4155 1 469 . 1 1 63 63 LYS HA H 1 4.10 . . 1 . . . . . . . . 4155 1 470 . 1 1 63 63 LYS HB2 H 1 1.94 . . 2 . . . . . . . . 4155 1 471 . 1 1 63 63 LYS HB3 H 1 1.75 . . 2 . . . . . . . . 4155 1 472 . 1 1 63 63 LYS HG2 H 1 1.46 . . 1 . . . . . . . . 4155 1 473 . 1 1 63 63 LYS HG3 H 1 1.46 . . 1 . . . . . . . . 4155 1 474 . 1 1 63 63 LYS HD2 H 1 1.61 . . 1 . . . . . . . . 4155 1 475 . 1 1 63 63 LYS HD3 H 1 1.61 . . 1 . . . . . . . . 4155 1 476 . 1 1 63 63 LYS HE2 H 1 3.00 . . 1 . . . . . . . . 4155 1 477 . 1 1 63 63 LYS HE3 H 1 3.00 . . 1 . . . . . . . . 4155 1 478 . 1 1 63 63 LYS N N 15 117.35 . . 1 . . . . . . . . 4155 1 479 . 1 1 63 63 LYS H H 1 7.63 . . 1 . . . . . . . . 4155 1 480 . 1 1 64 64 TYR HA H 1 4.28 . . 1 . . . . . . . . 4155 1 481 . 1 1 64 64 TYR HB2 H 1 3.22 . . 1 . . . . . . . . 4155 1 482 . 1 1 64 64 TYR HB3 H 1 3.22 . . 1 . . . . . . . . 4155 1 483 . 1 1 64 64 TYR HD1 H 1 7.08 . . 1 . . . . . . . . 4155 1 484 . 1 1 64 64 TYR HD2 H 1 7.08 . . 1 . . . . . . . . 4155 1 485 . 1 1 64 64 TYR HE1 H 1 6.84 . . 1 . . . . . . . . 4155 1 486 . 1 1 64 64 TYR HE2 H 1 6.84 . . 1 . . . . . . . . 4155 1 487 . 1 1 64 64 TYR N N 15 119.00 . . 1 . . . . . . . . 4155 1 488 . 1 1 64 64 TYR H H 1 7.82 . . 1 . . . . . . . . 4155 1 489 . 1 1 65 65 LEU HA H 1 4.00 . . 1 . . . . . . . . 4155 1 490 . 1 1 65 65 LEU HB2 H 1 2.28 . . 1 . . . . . . . . 4155 1 491 . 1 1 65 65 LEU HB3 H 1 1.76 . . 1 . . . . . . . . 4155 1 492 . 1 1 65 65 LEU HG H 1 2.23 . . 1 . . . . . . . . 4155 1 493 . 1 1 65 65 LEU HD11 H 1 1.16 . . 1 . . . . . . . . 4155 1 494 . 1 1 65 65 LEU HD12 H 1 1.16 . . 1 . . . . . . . . 4155 1 495 . 1 1 65 65 LEU HD13 H 1 1.16 . . 1 . . . . . . . . 4155 1 496 . 1 1 65 65 LEU HD21 H 1 0.90 . . 1 . . . . . . . . 4155 1 497 . 1 1 65 65 LEU HD22 H 1 0.90 . . 1 . . . . . . . . 4155 1 498 . 1 1 65 65 LEU HD23 H 1 0.90 . . 1 . . . . . . . . 4155 1 499 . 1 1 65 65 LEU N N 15 120.06 . . 1 . . . . . . . . 4155 1 500 . 1 1 65 65 LEU H H 1 8.14 . . 1 . . . . . . . . 4155 1 501 . 1 1 66 66 ASP HA H 1 4.55 . . 1 . . . . . . . . 4155 1 502 . 1 1 66 66 ASP HB2 H 1 2.94 . . 1 . . . . . . . . 4155 1 503 . 1 1 66 66 ASP HB3 H 1 2.76 . . 1 . . . . . . . . 4155 1 504 . 1 1 66 66 ASP N N 15 120.67 . . 1 . . . . . . . . 4155 1 505 . 1 1 66 66 ASP H H 1 8.77 . . 1 . . . . . . . . 4155 1 506 . 1 1 67 67 GLN HA H 1 4.25 . . 1 . . . . . . . . 4155 1 507 . 1 1 67 67 GLN HB2 H 1 2.12 . . 1 . . . . . . . . 4155 1 508 . 1 1 67 67 GLN HB3 H 1 2.12 . . 1 . . . . . . . . 4155 1 509 . 1 1 67 67 GLN HG2 H 1 2.60 . . 2 . . . . . . . . 4155 1 510 . 1 1 67 67 GLN HG3 H 1 2.41 . . 2 . . . . . . . . 4155 1 511 . 1 1 67 67 GLN HE21 H 1 6.82 . . 1 . . . . . . . . 4155 1 512 . 1 1 67 67 GLN HE22 H 1 7.42 . . 1 . . . . . . . . 4155 1 513 . 1 1 67 67 GLN N N 15 117.11 . . 1 . . . . . . . . 4155 1 514 . 1 1 67 67 GLN H H 1 7.59 . . 1 . . . . . . . . 4155 1 515 . 1 1 68 68 LYS HA H 1 4.24 . . 1 . . . . . . . . 4155 1 516 . 1 1 68 68 LYS HB2 H 1 1.82 . . 2 . . . . . . . . 4155 1 517 . 1 1 68 68 LYS HB3 H 1 1.70 . . 2 . . . . . . . . 4155 1 518 . 1 1 68 68 LYS N N 15 119.64 . . 1 . . . . . . . . 4155 1 519 . 1 1 68 68 LYS H H 1 7.59 . . 1 . . . . . . . . 4155 1 520 . 1 1 69 69 SER HA H 1 4.77 . . 1 . . . . . . . . 4155 1 521 . 1 1 69 69 SER HB2 H 1 3.92 . . 2 . . . . . . . . 4155 1 522 . 1 1 69 69 SER HB3 H 1 3.86 . . 2 . . . . . . . . 4155 1 523 . 1 1 69 69 SER N N 15 117.18 . . 1 . . . . . . . . 4155 1 524 . 1 1 69 69 SER H H 1 7.98 . . 1 . . . . . . . . 4155 1 525 . 1 1 70 70 PRO HA H 1 4.54 . . 1 . . . . . . . . 4155 1 526 . 1 1 70 70 PRO HD2 H 1 3.80 . . 2 . . . . . . . . 4155 1 527 . 1 1 70 70 PRO HD3 H 1 3.74 . . 2 . . . . . . . . 4155 1 528 . 1 1 71 71 THR HA H 1 4.13 . . 1 . . . . . . . . 4155 1 529 . 1 1 71 71 THR HG21 H 1 1.26 . . 1 . . . . . . . . 4155 1 530 . 1 1 71 71 THR HG22 H 1 1.26 . . 1 . . . . . . . . 4155 1 531 . 1 1 71 71 THR HG23 H 1 1.26 . . 1 . . . . . . . . 4155 1 532 . 1 1 71 71 THR N N 15 117.19 . . 1 . . . . . . . . 4155 1 533 . 1 1 72 72 PRO HA H 1 4.41 . . 1 . . . . . . . . 4155 1 534 . 1 1 73 73 LYS HA H 1 4.61 . . 1 . . . . . . . . 4155 1 535 . 1 1 73 73 LYS HB2 H 1 1.86 . . 1 . . . . . . . . 4155 1 536 . 1 1 73 73 LYS HB3 H 1 1.86 . . 1 . . . . . . . . 4155 1 537 . 1 1 73 73 LYS HD2 H 1 1.63 . . 1 . . . . . . . . 4155 1 538 . 1 1 73 73 LYS HD3 H 1 1.63 . . 1 . . . . . . . . 4155 1 539 . 1 1 73 73 LYS HE2 H 1 3.00 . . 1 . . . . . . . . 4155 1 540 . 1 1 73 73 LYS HE3 H 1 3.00 . . 1 . . . . . . . . 4155 1 541 . 1 1 73 73 LYS N N 15 123.64 . . 1 . . . . . . . . 4155 1 542 . 1 1 73 73 LYS H H 1 8.32 . . 1 . . . . . . . . 4155 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_one _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_one _Coupling_constant_list.Entry_ID 4155 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_one _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details ; Coupling Constants were calculated from an HNHA experiment. Residues not reported were either not observed or overlapped. ; _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . . . 4 4 SER H . . . . . . 4 4 SER HA . . . 7.1 . . 1.0 . . . . . . . . . . . 4155 1 2 3JHNHA . . . 5 5 VAL H . . . . . . 5 5 GLU HA . . . 7.9 . . 1.1 . . . . . . . . . . . 4155 1 3 3JHNHA . . . 7 7 THR H . . . . . . 7 7 THR HA . . . 6.9 . . 1.0 . . . . . . . . . . . 4155 1 4 3JHNHA . . . 8 8 THR H . . . . . . 8 8 THR HA . . . 8.1 . . 1.1 . . . . . . . . . . . 4155 1 5 3JHNHA . . . 9 9 CYS H . . . . . . 9 9 CYS HA . . . 8.0 . . 1.1 . . . . . . . . . . . 4155 1 6 3JHNHA . . . 12 12 ASN H . . . . . . 12 12 ASN HA . . . 7.8 . . 1.2 . . . . . . . . . . . 4155 1 7 3JHNHA . . . 13 13 LEU H . . . . . . 13 13 LEU HA . . . 7.7 . . 1.0 . . . . . . . . . . . 4155 1 8 3JHNHA . . . 16 16 ARG H . . . . . . 16 16 ARG HA . . . 7.7 . . 1.0 . . . . . . . . . . . 4155 1 9 3JHNHA . . . 17 17 LYS H . . . . . . 17 17 LYS HA . . . 4.1 . . 0.7 . . . . . . . . . . . 4155 1 10 3JHNHA . . . 18 18 ILE H . . . . . . 18 18 ILE HA . . . 9.9 . . 1.1 . . . . . . . . . . . 4155 1 11 3JHNHA . . . 20 20 LEU H . . . . . . 20 20 LEU HA . . . 2.4 . . 0.4 . . . . . . . . . . . 4155 1 12 3JHNHA . . . 21 21 GLN H . . . . . . 21 21 GLN HA . . . 3.9 . . 0.6 . . . . . . . . . . . 4155 1 13 3JHNHA . . . 22 22 ARG H . . . . . . 22 22 ARG HA . . . 7.1 . . 1.0 . . . . . . . . . . . 4155 1 14 3JHNHA . . . 23 23 LEU H . . . . . . 23 23 LEU HA . . . 6.7 . . 1.0 . . . . . . . . . . . 4155 1 15 3JHNHA . . . 24 24 GLU H . . . . . . 24 24 GLU HA . . . 9.8 . . 0.9 . . . . . . . . . . . 4155 1 16 3JHNHA . . . 25 25 SER H . . . . . . 25 25 SER HA . . . 5.6 . . 0.9 . . . . . . . . . . . 4155 1 17 3JHNHA . . . 26 26 TYR H . . . . . . 26 26 TYR HA . . . 7.1 . . 1.0 . . . . . . . . . . . 4155 1 18 3JHNHA . . . 27 27 ARG H . . . . . . 27 27 ARG HA . . . 8.5 . . 1.1 . . . . . . . . . . . 4155 1 19 3JHNHA . . . 28 28 ARG H . . . . . . 28 28 ARG HA . . . 7.7 . . 1.0 . . . . . . . . . . . 4155 1 20 3JHNHA . . . 29 29 ILE H . . . . . . 29 29 ILR HA . . . 7.1 . . 1.0 . . . . . . . . . . . 4155 1 21 3JHNHA . . . 30 30 THR H . . . . . . 30 30 THR HA . . . 9.2 . . 1.1 . . . . . . . . . . . 4155 1 22 3JHNHA . . . 31 31 SER H . . . . . . 31 31 SER HA . . . 7.0 . . 1.0 . . . . . . . . . . . 4155 1 23 3JHNHA . . . 33 33 LYS H . . . . . . 33 33 LYS HA . . . 6.3 . . 1.1 . . . . . . . . . . . 4155 1 24 3JHNHA . . . 36 36 GLN H . . . . . . 36 36 GLN HA . . . 7.9 . . 1.1 . . . . . . . . . . . 4155 1 25 3JHNHA . . . 37 37 LYS H . . . . . . 37 37 LYS HA . . . 6.6 . . 1.0 . . . . . . . . . . . 4155 1 26 3JHNHA . . . 38 38 ALA H . . . . . . 38 38 ALA HA . . . 7.3 . . 1.0 . . . . . . . . . . . 4155 1 27 3JHNHA . . . 39 39 VAL H . . . . . . 39 39 VAL HA . . . 8.0 . . 1.1 . . . . . . . . . . . 4155 1 28 3JHNHA . . . 40 40 ILE H . . . . . . 40 40 ILE HA . . . 7.8 . . 1.0 . . . . . . . . . . . 4155 1 29 3JHNHA . . . 41 41 PHE H . . . . . . 41 41 PHE HA . . . 8.9 . . 1.1 . . . . . . . . . . . 4155 1 30 3JHNHA . . . 42 42 LYS H . . . . . . 42 42 LYS HA . . . 9.0 . . 1.1 . . . . . . . . . . . 4155 1 31 3JHNHA . . . 43 43 THR H . . . . . . 43 43 THR HA . . . 8.8 . . 1.1 . . . . . . . . . . . 4155 1 32 3JHNHA . . . 44 44 LYS H . . . . . . 44 44 LYS HA . . . 13.1 . . 1.0 . . . . . . . . . . . 4155 1 33 3JHNHA . . . 45 45 LEU H . . . . . . 45 45 LEU HA . . . 7.8 . . 1.0 . . . . . . . . . . . 4155 1 34 3JHNHA . . . 46 46 ALA H . . . . . . 46 46 ALA HA . . . 7.0 . . 1.0 . . . . . . . . . . . 4155 1 35 3JHNHA . . . 47 47 LYS H . . . . . . 47 47 LYS HA . . . 8.5 . . 1.1 . . . . . . . . . . . 4155 1 36 3JHNHA . . . 48 48 ASP H . . . . . . 48 48 ASP HA . . . 7.4 . . 1.0 . . . . . . . . . . . 4155 1 37 3JHNHA . . . 49 49 ILE H . . . . . . 49 49 ILE HA . . . 9.5 . . 1.1 . . . . . . . . . . . 4155 1 38 3JHNHA . . . 50 50 CYS H . . . . . . 50 50 CYS HA . . . 6.8 . . 1.0 . . . . . . . . . . . 4155 1 39 3JHNHA . . . 51 51 ALA H . . . . . . 51 51 ALA HA . . . 9.0 . . 1.1 . . . . . . . . . . . 4155 1 40 3JHNHA . . . 52 52 ASP H . . . . . . 52 52 ASP HA . . . 7.7 . . 1.0 . . . . . . . . . . . 4155 1 41 3JHNHA . . . 54 54 LYS H . . . . . . 54 54 LYS HA . . . 7.1 . . 1.0 . . . . . . . . . . . 4155 1 42 3JHNHA . . . 55 55 LYS H . . . . . . 55 55 LYS HA . . . 6.7 . . 1.0 . . . . . . . . . . . 4155 1 43 3JHNHA . . . 57 57 TRP H . . . . . . 57 57 TRP HA . . . 2.6 . . 0.4 . . . . . . . . . . . 4155 1 44 3JHNHA . . . 58 58 VAL H . . . . . . 58 58 VAL HA . . . 5.3 . . 0.8 . . . . . . . . . . . 4155 1 45 3JHNHA . . . 59 59 GLN H . . . . . . 59 59 GLN HA . . . 4.7 . . 0.8 . . . . . . . . . . . 4155 1 46 3JHNHA . . . 60 60 ASP H . . . . . . 60 60 ASP HA . . . 3.7 . . 0.6 . . . . . . . . . . . 4155 1 47 3JHNHA . . . 61 61 SER H . . . . . . 61 61 SER HA . . . 3.6 . . 0.6 . . . . . . . . . . . 4155 1 48 3JHNHA . . . 62 62 MET H . . . . . . 62 62 MET HA . . . 4.9 . . 0.8 . . . . . . . . . . . 4155 1 49 3JHNHA . . . 63 63 LYS H . . . . . . 63 63 LYS HA . . . 3.9 . . 0.6 . . . . . . . . . . . 4155 1 50 3JHNHA . . . 64 64 TYR H . . . . . . 64 64 TYR HA . . . 3.9 . . 0.6 . . . . . . . . . . . 4155 1 51 3JHNHA . . . 65 65 LEU H . . . . . . 65 65 LEU HA . . . 4.9 . . 0.8 . . . . . . . . . . . 4155 1 52 3JHNHA . . . 66 66 ASP H . . . . . . 66 66 ASP HA . . . 4.4 . . 0.7 . . . . . . . . . . . 4155 1 53 3JHNHA . . . 68 68 LYS H . . . . . . 68 68 LYS HA . . . 6.6 . . 1.0 . . . . . . . . . . . 4155 1 54 3JHNHA . . . 69 69 SER H . . . . . . 69 69 SER HA . . . 7.0 . . 1.0 . . . . . . . . . . . 4155 1 55 3JHNHA . . . 71 71 THR H . . . . . . 71 71 THR HA . . . 7.4 . . 1.0 . . . . . . . . . . . 4155 1 56 3JHNHA . . . 73 73 LYS H . . . . . . 73 73 LYS HA . . . 7.1 . . 1.0 . . . . . . . . . . . 4155 1 stop_ save_