data_25286 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25286 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for Scapharca dimeric hemoglobin (HbI) in the unliganded state ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-15 _Entry.Accession_date 2014-10-15 _Entry.Last_release_date 2014-10-15 _Entry.Original_release_date 2014-10-15 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Jennifer Laine . M. . . 25286 2 Francesca Massi . . . . 25286 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25286 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 383 25286 '15N chemical shifts' 138 25286 '1H chemical shifts' 138 25286 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 . . 2019-07-11 . original BMRB . 25286 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25285 'HbI homodimer (bound to CO)' 25286 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25286 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25356908 _Citation.Full_citation . _Citation.Title ; Insight into the allosteric mechanism of Scapharca dimeric hemoglobin. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 53 _Citation.Journal_issue 46 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 7199 _Citation.Page_last 7210 _Citation.Year 2014 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Jennifer Laine J. M. . . 25286 1 2 Miguel Amat M. . . . 25286 1 3 Brittany Morgan B. R. . . 25286 1 4 William Royer W. E. Jr . 25286 1 5 Francesca Massi F. . . . 25286 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25286 _Assembly.ID 1 _Assembly.Name 'HbI homodymer' _Assembly.BMRB_code . _Assembly.Number_of_components 3 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 15946.3 _Assembly.Enzyme_commission_number . _Assembly.Details 'symmetric dimer' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . 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 'HbI, chain 1' 1 $Scapharca_dimeric_hemoglobin_(HbI) A . yes native no no 1 . . 25286 1 2 'HbI, chain 2' 1 $Scapharca_dimeric_hemoglobin_(HbI) B . yes native no no 1 . . 25286 1 3 Heme 2 $entity_HEM C . no native no no 1 . . 25286 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 4SDH . . X-ray 1.60 'Structure of the protein' . 25286 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Oxygen transport' 25286 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Scapharca_dimeric_hemoglobin_(HbI) _Entity.Sf_category entity _Entity.Sf_framecode Scapharca_dimeric_hemoglobin_(HbI) _Entity.Entry_ID 25286 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Scapharca_dimeric_hemoglobin_(HbI) _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 ; PSVYDAAAQLTADVKKDLRD SWKVIGSDKKGNGVALMTTL FADNQETIGYFKRLGDVSQG MANDKLRGHSITLMYALQNF IDQLDNPDDLVCVVEKFAVN HITRKISAAEFGKINGPIKK VLASKNFGDKYANAWAKLVA VVQAAL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 146 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . yes PDB 4SDH . HbI . . . . . . . . . . . . . . 25286 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'OXYGEN TRANSPORT' 25286 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 1 PRO . 25286 1 2 2 SER . 25286 1 3 3 VAL . 25286 1 4 4 TYR . 25286 1 5 5 ASP . 25286 1 6 6 ALA . 25286 1 7 7 ALA . 25286 1 8 8 ALA . 25286 1 9 9 GLN . 25286 1 10 10 LEU . 25286 1 11 11 THR . 25286 1 12 12 ALA . 25286 1 13 13 ASP . 25286 1 14 14 VAL . 25286 1 15 15 LYS . 25286 1 16 16 LYS . 25286 1 17 17 ASP . 25286 1 18 18 LEU . 25286 1 19 19 ARG . 25286 1 20 20 ASP . 25286 1 21 21 SER . 25286 1 22 22 TRP . 25286 1 23 23 LYS . 25286 1 24 24 VAL . 25286 1 25 25 ILE . 25286 1 26 26 GLY . 25286 1 27 27 SER . 25286 1 28 28 ASP . 25286 1 29 29 LYS . 25286 1 30 30 LYS . 25286 1 31 31 GLY . 25286 1 32 32 ASN . 25286 1 33 33 GLY . 25286 1 34 34 VAL . 25286 1 35 35 ALA . 25286 1 36 36 LEU . 25286 1 37 37 MET . 25286 1 38 38 THR . 25286 1 39 39 THR . 25286 1 40 40 LEU . 25286 1 41 41 PHE . 25286 1 42 42 ALA . 25286 1 43 43 ASP . 25286 1 44 44 ASN . 25286 1 45 45 GLN . 25286 1 46 46 GLU . 25286 1 47 47 THR . 25286 1 48 48 ILE . 25286 1 49 49 GLY . 25286 1 50 50 TYR . 25286 1 51 51 PHE . 25286 1 52 52 LYS . 25286 1 53 53 ARG . 25286 1 54 54 LEU . 25286 1 55 55 GLY . 25286 1 56 56 ASP . 25286 1 57 57 VAL . 25286 1 58 58 SER . 25286 1 59 59 GLN . 25286 1 60 60 GLY . 25286 1 61 61 MET . 25286 1 62 62 ALA . 25286 1 63 63 ASN . 25286 1 64 64 ASP . 25286 1 65 65 LYS . 25286 1 66 66 LEU . 25286 1 67 67 ARG . 25286 1 68 68 GLY . 25286 1 69 69 HIS . 25286 1 70 70 SER . 25286 1 71 71 ILE . 25286 1 72 72 THR . 25286 1 73 73 LEU . 25286 1 74 74 MET . 25286 1 75 75 TYR . 25286 1 76 76 ALA . 25286 1 77 77 LEU . 25286 1 78 78 GLN . 25286 1 79 79 ASN . 25286 1 80 80 PHE . 25286 1 81 81 ILE . 25286 1 82 82 ASP . 25286 1 83 83 GLN . 25286 1 84 84 LEU . 25286 1 85 85 ASP . 25286 1 86 86 ASN . 25286 1 87 87 PRO . 25286 1 88 88 ASP . 25286 1 89 89 ASP . 25286 1 90 90 LEU . 25286 1 91 91 VAL . 25286 1 92 92 CYS . 25286 1 93 93 VAL . 25286 1 94 94 VAL . 25286 1 95 95 GLU . 25286 1 96 96 LYS . 25286 1 97 97 PHE . 25286 1 98 98 ALA . 25286 1 99 99 VAL . 25286 1 100 100 ASN . 25286 1 101 101 HIS . 25286 1 102 102 ILE . 25286 1 103 103 THR . 25286 1 104 104 ARG . 25286 1 105 105 LYS . 25286 1 106 106 ILE . 25286 1 107 107 SER . 25286 1 108 108 ALA . 25286 1 109 109 ALA . 25286 1 110 110 GLU . 25286 1 111 111 PHE . 25286 1 112 112 GLY . 25286 1 113 113 LYS . 25286 1 114 114 ILE . 25286 1 115 115 ASN . 25286 1 116 116 GLY . 25286 1 117 117 PRO . 25286 1 118 118 ILE . 25286 1 119 119 LYS . 25286 1 120 120 LYS . 25286 1 121 121 VAL . 25286 1 122 122 LEU . 25286 1 123 123 ALA . 25286 1 124 124 SER . 25286 1 125 125 LYS . 25286 1 126 126 ASN . 25286 1 127 127 PHE . 25286 1 128 128 GLY . 25286 1 129 129 ASP . 25286 1 130 130 LYS . 25286 1 131 131 TYR . 25286 1 132 132 ALA . 25286 1 133 133 ASN . 25286 1 134 134 ALA . 25286 1 135 135 TRP . 25286 1 136 136 ALA . 25286 1 137 137 LYS . 25286 1 138 138 LEU . 25286 1 139 139 VAL . 25286 1 140 140 ALA . 25286 1 141 141 VAL . 25286 1 142 142 VAL . 25286 1 143 143 GLN . 25286 1 144 144 ALA . 25286 1 145 145 ALA . 25286 1 146 146 LEU . 25286 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 . PRO 1 1 25286 1 . SER 2 2 25286 1 . VAL 3 3 25286 1 . TYR 4 4 25286 1 . ASP 5 5 25286 1 . ALA 6 6 25286 1 . ALA 7 7 25286 1 . ALA 8 8 25286 1 . GLN 9 9 25286 1 . LEU 10 10 25286 1 . THR 11 11 25286 1 . ALA 12 12 25286 1 . ASP 13 13 25286 1 . VAL 14 14 25286 1 . LYS 15 15 25286 1 . LYS 16 16 25286 1 . ASP 17 17 25286 1 . LEU 18 18 25286 1 . ARG 19 19 25286 1 . ASP 20 20 25286 1 . SER 21 21 25286 1 . TRP 22 22 25286 1 . LYS 23 23 25286 1 . VAL 24 24 25286 1 . ILE 25 25 25286 1 . GLY 26 26 25286 1 . SER 27 27 25286 1 . ASP 28 28 25286 1 . LYS 29 29 25286 1 . LYS 30 30 25286 1 . GLY 31 31 25286 1 . ASN 32 32 25286 1 . GLY 33 33 25286 1 . VAL 34 34 25286 1 . ALA 35 35 25286 1 . LEU 36 36 25286 1 . MET 37 37 25286 1 . THR 38 38 25286 1 . THR 39 39 25286 1 . LEU 40 40 25286 1 . PHE 41 41 25286 1 . ALA 42 42 25286 1 . ASP 43 43 25286 1 . ASN 44 44 25286 1 . GLN 45 45 25286 1 . GLU 46 46 25286 1 . THR 47 47 25286 1 . ILE 48 48 25286 1 . GLY 49 49 25286 1 . TYR 50 50 25286 1 . PHE 51 51 25286 1 . LYS 52 52 25286 1 . ARG 53 53 25286 1 . LEU 54 54 25286 1 . GLY 55 55 25286 1 . ASP 56 56 25286 1 . VAL 57 57 25286 1 . SER 58 58 25286 1 . GLN 59 59 25286 1 . GLY 60 60 25286 1 . MET 61 61 25286 1 . ALA 62 62 25286 1 . ASN 63 63 25286 1 . ASP 64 64 25286 1 . LYS 65 65 25286 1 . LEU 66 66 25286 1 . ARG 67 67 25286 1 . GLY 68 68 25286 1 . HIS 69 69 25286 1 . SER 70 70 25286 1 . ILE 71 71 25286 1 . THR 72 72 25286 1 . LEU 73 73 25286 1 . MET 74 74 25286 1 . TYR 75 75 25286 1 . ALA 76 76 25286 1 . LEU 77 77 25286 1 . GLN 78 78 25286 1 . ASN 79 79 25286 1 . PHE 80 80 25286 1 . ILE 81 81 25286 1 . ASP 82 82 25286 1 . GLN 83 83 25286 1 . LEU 84 84 25286 1 . ASP 85 85 25286 1 . ASN 86 86 25286 1 . PRO 87 87 25286 1 . ASP 88 88 25286 1 . ASP 89 89 25286 1 . LEU 90 90 25286 1 . VAL 91 91 25286 1 . CYS 92 92 25286 1 . VAL 93 93 25286 1 . VAL 94 94 25286 1 . GLU 95 95 25286 1 . LYS 96 96 25286 1 . PHE 97 97 25286 1 . ALA 98 98 25286 1 . VAL 99 99 25286 1 . ASN 100 100 25286 1 . HIS 101 101 25286 1 . ILE 102 102 25286 1 . THR 103 103 25286 1 . ARG 104 104 25286 1 . LYS 105 105 25286 1 . ILE 106 106 25286 1 . SER 107 107 25286 1 . ALA 108 108 25286 1 . ALA 109 109 25286 1 . GLU 110 110 25286 1 . PHE 111 111 25286 1 . GLY 112 112 25286 1 . LYS 113 113 25286 1 . ILE 114 114 25286 1 . ASN 115 115 25286 1 . GLY 116 116 25286 1 . PRO 117 117 25286 1 . ILE 118 118 25286 1 . LYS 119 119 25286 1 . LYS 120 120 25286 1 . VAL 121 121 25286 1 . LEU 122 122 25286 1 . ALA 123 123 25286 1 . SER 124 124 25286 1 . LYS 125 125 25286 1 . ASN 126 126 25286 1 . PHE 127 127 25286 1 . GLY 128 128 25286 1 . ASP 129 129 25286 1 . LYS 130 130 25286 1 . TYR 131 131 25286 1 . ALA 132 132 25286 1 . ASN 133 133 25286 1 . ALA 134 134 25286 1 . TRP 135 135 25286 1 . ALA 136 136 25286 1 . LYS 137 137 25286 1 . LEU 138 138 25286 1 . VAL 139 139 25286 1 . ALA 140 140 25286 1 . VAL 141 141 25286 1 . VAL 142 142 25286 1 . GLN 143 143 25286 1 . ALA 144 144 25286 1 . ALA 145 145 25286 1 . LEU 146 146 25286 1 stop_ save_ save_entity_HEM _Entity.Sf_category entity _Entity.Sf_framecode entity_HEM _Entity.Entry_ID 25286 _Entity.ID 2 _Entity.BMRB_code HEM _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 616.487 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 25286 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' BMRB 25286 2 HEM 'Three letter code' 25286 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HEM $chem_comp_HEM 25286 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 25286 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Scapharca_dimeric_hemoglobin_(HbI) . 6561 organism . 'SCAPHARCA INAEQUIVALVIS' 'ark clam' . . Eukaryota Metazoa SCAPHARCA INAEQUIVALVIS . . . . . . . . . . . . . 25286 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 25286 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Scapharca_dimeric_hemoglobin_(HbI) . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli W3110lacIq-L8 . . . . . pCS26 . . 'Protein Engineering vol. 8 no.6 pp593-599, 1995' 25286 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 25286 _Chem_comp.ID HEM _Chem_comp.Provenance PDB _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code HEM _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all 75 _Chem_comp.Number_atoms_nh 43 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code ; InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _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 . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 25286 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 25286 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 25286 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 25286 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 25286 HEM ; InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- ; InChI InChI 1.02 25286 HEM O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 25286 HEM 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 "3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid" 'SYSTEMATIC NAME' ACDLabs 11.02 25286 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 25286 HEM 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 CHA CHA CHA CHA . C . . N 0 . . . 1 yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 25286 HEM CHB CHB CHB CHB . C . . N 0 . . . 1 yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 25286 HEM CHC CHC CHC CHC . C . . N 0 . . . 1 yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 25286 HEM CHD CHD CHD CHD . C . . N 0 . . . 1 yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 25286 HEM C1A C1A C1A C1A . C . . N 0 . . . 1 yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 25286 HEM C2A C2A C2A C2A . C . . N 0 . . . 1 yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 25286 HEM C3A C3A C3A C3A . C . . N 0 . . . 1 yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 25286 HEM C4A C4A C4A C4A . C . . N 0 . . . 1 yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 25286 HEM CMA CMA CMA CMA . C . . N 0 . . . 1 no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 25286 HEM CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 25286 HEM CBA CBA CBA CBA . C . . N 0 . . . 1 no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 25286 HEM CGA CGA CGA CGA . C . . N 0 . . . 1 no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 25286 HEM O1A O1A O1A O1A . O . . N 0 . . . 1 no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 25286 HEM O2A O2A O2A O2A . O . . N 0 . . . 1 no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 25286 HEM C1B C1B C1B C1B . C . . N 0 . . . 1 yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 25286 HEM C2B C2B C2B C2B . C . . N 0 . . . 1 yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 25286 HEM C3B C3B C3B C3B . C . . N 0 . . . 1 yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 25286 HEM C4B C4B C4B C4B . C . . N 0 . . . 1 yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 25286 HEM CMB CMB CMB CMB . C . . N 0 . . . 1 no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 25286 HEM CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 25286 HEM CBB CBB CBB CBB . C . . N 0 . . . 1 no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 25286 HEM C1C C1C C1C C1C . C . . N 0 . . . 1 yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 25286 HEM C2C C2C C2C C2C . C . . N 0 . . . 1 yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 25286 HEM C3C C3C C3C C3C . C . . N 0 . . . 1 yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 25286 HEM C4C C4C C4C C4C . C . . N 0 . . . 1 yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 25286 HEM CMC CMC CMC CMC . C . . N 0 . . . 1 no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 25286 HEM CAC CAC CAC CAC . C . . N 0 . . . 1 no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 25286 HEM CBC CBC CBC CBC . C . . N 0 . . . 1 no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 25286 HEM C1D C1D C1D C1D . C . . N 0 . . . 1 yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 25286 HEM C2D C2D C2D C2D . C . . N 0 . . . 1 yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 25286 HEM C3D C3D C3D C3D . C . . N 0 . . . 1 yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 25286 HEM C4D C4D C4D C4D . C . . N 0 . . . 1 yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 25286 HEM CMD CMD CMD CMD . C . . N 0 . . . 1 no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 25286 HEM CAD CAD CAD CAD . C . . N 0 . . . 1 no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 25286 HEM CBD CBD CBD CBD . C . . N 0 . . . 1 no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 25286 HEM CGD CGD CGD CGD . C . . N 0 . . . 1 no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 25286 HEM O1D O1D O1D O1D . O . . N 0 . . . 1 no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 25286 HEM O2D O2D O2D O2D . O . . N 0 . . . 1 no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 25286 HEM NA NA NA NA . N . . N 0 . . . 1 yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 25286 HEM NB NB NB NB . N . . N 0 . . . 1 yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 25286 HEM NC NC NC NC . N . . N 0 . . . 1 yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 25286 HEM ND ND ND ND . N . . N 0 . . . 1 yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 25286 HEM FE FE FE FE . FE . . S 0 . . . 0 no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 25286 HEM HHB HHB HHB HHB . H . . N 0 . . . 1 no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 25286 HEM HHC HHC HHC HHC . H . . N 0 . . . 1 no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 25286 HEM HHD HHD HHD HHD . H . . N 0 . . . 1 no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 25286 HEM HMA HMA HMA HMA . H . . N 0 . . . 1 no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 25286 HEM HMAA HMAA HMAA HMAA . H . . N 0 . . . 0 no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 25286 HEM HMAB HMAB HMAB HMAB . H . . N 0 . . . 0 no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 25286 HEM HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 25286 HEM HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 25286 HEM HBA HBA HBA HBA . H . . N 0 . . . 1 no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 25286 HEM HBAA HBAA HBAA HBAA . H . . N 0 . . . 0 no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 25286 HEM HMB HMB HMB HMB . H . . N 0 . . . 1 no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 25286 HEM HMBA HMBA HMBA HMBA . H . . N 0 . . . 0 no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 25286 HEM HMBB HMBB HMBB HMBB . H . . N 0 . . . 0 no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 25286 HEM HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 25286 HEM HBB HBB HBB HBB . H . . N 0 . . . 1 no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 25286 HEM HBBA HBBA HBBA HBBA . H . . N 0 . . . 0 no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 25286 HEM HMC HMC HMC HMC . H . . N 0 . . . 1 no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 25286 HEM HMCA HMCA HMCA HMCA . H . . N 0 . . . 0 no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 25286 HEM HMCB HMCB HMCB HMCB . H . . N 0 . . . 0 no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 25286 HEM HAC HAC HAC HAC . H . . N 0 . . . 1 no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 25286 HEM HBC HBC HBC HBC . H . . N 0 . . . 1 no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 25286 HEM HBCA HBCA HBCA HBCA . H . . N 0 . . . 0 no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 25286 HEM HMD HMD HMD HMD . H . . N 0 . . . 1 no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 25286 HEM HMDA HMDA HMDA HMDA . H . . N 0 . . . 0 no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 25286 HEM HMDB HMDB HMDB HMDB . H . . N 0 . . . 0 no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 25286 HEM HAD HAD HAD HAD . H . . N 0 . . . 1 no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 25286 HEM HADA HADA HADA HADA . H . . N 0 . . . 0 no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 25286 HEM HBD HBD HBD HBD . H . . N 0 . . . 1 no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 25286 HEM HBDA HBDA HBDA HBDA . H . . N 0 . . . 0 no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 25286 HEM H2A H2A H2A H2A . H . . N 0 . . . 1 no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 25286 HEM H2D H2D H2D H2D . H . . N 0 . . . 1 no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 25286 HEM HHA HHA HHA HHA . H . . N 0 . . . 1 no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 25286 HEM 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 CHA C1A yes N 1 . 25286 HEM 2 . DOUB CHA C4D yes N 2 . 25286 HEM 3 . SING CHA HHA no N 3 . 25286 HEM 4 . SING CHB C4A yes N 4 . 25286 HEM 5 . DOUB CHB C1B yes N 5 . 25286 HEM 6 . SING CHB HHB no N 6 . 25286 HEM 7 . SING CHC C4B yes N 7 . 25286 HEM 8 . DOUB CHC C1C yes N 8 . 25286 HEM 9 . SING CHC HHC no N 9 . 25286 HEM 10 . DOUB CHD C4C yes N 10 . 25286 HEM 11 . SING CHD C1D yes N 11 . 25286 HEM 12 . SING CHD HHD no N 12 . 25286 HEM 13 . DOUB C1A C2A yes N 13 . 25286 HEM 14 . SING C1A NA yes N 14 . 25286 HEM 15 . SING C2A C3A yes N 15 . 25286 HEM 16 . SING C2A CAA no N 16 . 25286 HEM 17 . DOUB C3A C4A yes N 17 . 25286 HEM 18 . SING C3A CMA no N 18 . 25286 HEM 19 . SING C4A NA yes N 19 . 25286 HEM 20 . SING CMA HMA no N 20 . 25286 HEM 21 . SING CMA HMAA no N 21 . 25286 HEM 22 . SING CMA HMAB no N 22 . 25286 HEM 23 . SING CAA CBA no N 23 . 25286 HEM 24 . SING CAA HAA no N 24 . 25286 HEM 25 . SING CAA HAAA no N 25 . 25286 HEM 26 . SING CBA CGA no N 26 . 25286 HEM 27 . SING CBA HBA no N 27 . 25286 HEM 28 . SING CBA HBAA no N 28 . 25286 HEM 29 . DOUB CGA O1A no N 29 . 25286 HEM 30 . SING CGA O2A no N 30 . 25286 HEM 31 . SING C1B C2B no N 31 . 25286 HEM 32 . SING C1B NB yes N 32 . 25286 HEM 33 . DOUB C2B C3B yes N 33 . 25286 HEM 34 . SING C2B CMB yes N 34 . 25286 HEM 35 . SING C3B C4B no N 35 . 25286 HEM 36 . SING C3B CAB yes N 36 . 25286 HEM 37 . DOUB C4B NB no N 37 . 25286 HEM 38 . SING CMB HMB yes N 38 . 25286 HEM 39 . SING CMB HMBA no N 39 . 25286 HEM 40 . SING CMB HMBB no N 40 . 25286 HEM 41 . DOUB CAB CBB no N 41 . 25286 HEM 42 . SING CAB HAB no N 42 . 25286 HEM 43 . SING CBB HBB no N 43 . 25286 HEM 44 . SING CBB HBBA no N 44 . 25286 HEM 45 . SING C1C C2C no N 45 . 25286 HEM 46 . SING C1C NC yes N 46 . 25286 HEM 47 . DOUB C2C C3C yes N 47 . 25286 HEM 48 . SING C2C CMC yes N 48 . 25286 HEM 49 . SING C3C C4C no N 49 . 25286 HEM 50 . SING C3C CAC yes N 50 . 25286 HEM 51 . SING C4C NC no N 51 . 25286 HEM 52 . SING CMC HMC yes N 52 . 25286 HEM 53 . SING CMC HMCA no N 53 . 25286 HEM 54 . SING CMC HMCB no N 54 . 25286 HEM 55 . DOUB CAC CBC no N 55 . 25286 HEM 56 . SING CAC HAC no N 56 . 25286 HEM 57 . SING CBC HBC no N 57 . 25286 HEM 58 . SING CBC HBCA no N 58 . 25286 HEM 59 . SING C1D C2D no N 59 . 25286 HEM 60 . DOUB C1D ND yes N 60 . 25286 HEM 61 . DOUB C2D C3D yes N 61 . 25286 HEM 62 . SING C2D CMD yes N 62 . 25286 HEM 63 . SING C3D C4D no N 63 . 25286 HEM 64 . SING C3D CAD yes N 64 . 25286 HEM 65 . SING C4D ND no N 65 . 25286 HEM 66 . SING CMD HMD yes N 66 . 25286 HEM 67 . SING CMD HMDA no N 67 . 25286 HEM 68 . SING CMD HMDB no N 68 . 25286 HEM 69 . SING CAD CBD no N 69 . 25286 HEM 70 . SING CAD HAD no N 70 . 25286 HEM 71 . SING CAD HADA no N 71 . 25286 HEM 72 . SING CBD CGD no N 72 . 25286 HEM 73 . SING CBD HBD no N 73 . 25286 HEM 74 . SING CBD HBDA no N 74 . 25286 HEM 75 . DOUB CGD O1D no N 75 . 25286 HEM 76 . SING CGD O2D no N 76 . 25286 HEM 77 . SING O2A H2A no N 77 . 25286 HEM 78 . SING O2D H2D no N 78 . 25286 HEM 79 . SING FE NA no N 79 . 25286 HEM 80 . SING FE NB no N 80 . 25286 HEM 81 . SING FE NC no N 81 . 25286 HEM 82 . SING FE ND no N 82 . 25286 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25286 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _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 HbI '[U-13C; U-15N; U-2H]' . . 1 $Scapharca_dimeric_hemoglobin_(HbI) . . 0.4 . . mM . . . . 25286 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 25286 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 25286 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25286 _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 'ionic strength' 0.15 . M 25286 1 pH 7 . pH 25286 1 pressure ambient . atm 25286 1 temperature 298 . K 25286 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25286 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25286 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25286 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25286 _Software.ID 2 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25286 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25286 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25286 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25286 _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 Varian INOVA . 600 . . . 25286 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 25286 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N TROSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25286 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25286 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25286 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25286 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25286 1 6 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25286 1 7 '3D HN(COCA)CB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25286 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25286 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25286 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water protons . . . . ppm 4.754 internal indirect 0.25144952 . . . . . 25286 1 H 1 water protons . . . . ppm 4.754 internal direct 1 . . . . . 25286 1 N 15 water protons . . . . ppm 4.754 internal indirect 0.10132905 . . . . . 25286 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25286 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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 '2D 1H-15N TROSY' . . . 25286 1 2 '3D HNCO' . . . 25286 1 3 '3D HNCA' . . . 25286 1 4 '3D HNCACB' . . . 25286 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.Ambiguity_set_ID _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 PRO C C 13 172.469 0.2 . . . . . . . 1 PRO CO . 25286 1 2 . 1 1 1 1 PRO CA C 13 62.389 0.2 . . . . . . . 1 PRO CA . 25286 1 3 . 1 1 1 1 PRO CB C 13 32.590 0.2 . . . . . . . 1 PRO CB . 25286 1 4 . 1 1 2 2 SER H H 1 8.942 0.02 . . . . . . . 2 SER H . 25286 1 5 . 1 1 2 2 SER C C 13 175.379 0.2 . . . . . . . 2 SER CO . 25286 1 6 . 1 1 2 2 SER CA C 13 57.475 0.2 . . . . . . . 2 SER CA . 25286 1 7 . 1 1 2 2 SER CB C 13 64.949 0.2 . . . . . . . 2 SER CB . 25286 1 8 . 1 1 2 2 SER N N 15 116.893 0.1 . . . . . . . 2 SER N . 25286 1 9 . 1 1 3 3 VAL H H 1 8.558 0.02 . . . . . . . 3 VAL H . 25286 1 10 . 1 1 3 3 VAL C C 13 177.191 0.2 . . . . . . . 3 VAL CO . 25286 1 11 . 1 1 3 3 VAL CA C 13 65.791 0.2 . . . . . . . 3 VAL CA . 25286 1 12 . 1 1 3 3 VAL CB C 13 31.036 0.2 . . . . . . . 3 VAL CB . 25286 1 13 . 1 1 3 3 VAL N N 15 124.874 0.1 . . . . . . . 3 VAL N . 25286 1 14 . 1 1 4 4 TYR H H 1 7.543 0.02 . . . . . . . 4 TYR H . 25286 1 15 . 1 1 4 4 TYR C C 13 178.148 0.2 . . . . . . . 4 TYR CO . 25286 1 16 . 1 1 4 4 TYR CA C 13 62.460 0.2 . . . . . . . 4 TYR CA . 25286 1 17 . 1 1 4 4 TYR CB C 13 38.124 0.2 . . . . . . . 4 TYR CB . 25286 1 18 . 1 1 4 4 TYR N N 15 119.147 0.1 . . . . . . . 4 TYR N . 25286 1 19 . 1 1 5 5 ASP H H 1 7.725 0.02 . . . . . . . 5 ASP H . 25286 1 20 . 1 1 5 5 ASP C C 13 178.734 0.2 . . . . . . . 5 ASP CO . 25286 1 21 . 1 1 5 5 ASP CA C 13 57.263 0.2 . . . . . . . 5 ASP CA . 25286 1 22 . 1 1 5 5 ASP CB C 13 39.918 0.2 . . . . . . . 5 ASP CB . 25286 1 23 . 1 1 5 5 ASP N N 15 120.953 0.1 . . . . . . . 5 ASP N . 25286 1 24 . 1 1 6 6 ALA H H 1 7.617 0.02 . . . . . . . 6 ALA H . 25286 1 25 . 1 1 6 6 ALA C C 13 181.084 0.2 . . . . . . . 6 ALA CO . 25286 1 26 . 1 1 6 6 ALA CA C 13 54.796 0.2 . . . . . . . 6 ALA CA . 25286 1 27 . 1 1 6 6 ALA CB C 13 18.169 0.2 . . . . . . . 6 ALA CB . 25286 1 28 . 1 1 6 6 ALA N N 15 122.652 0.1 . . . . . . . 6 ALA N . 25286 1 29 . 1 1 7 7 ALA H H 1 8.210 0.02 . . . . . . . 7 ALA H . 25286 1 30 . 1 1 7 7 ALA C C 13 179.309 0.2 . . . . . . . 7 ALA CO . 25286 1 31 . 1 1 7 7 ALA CA C 13 54.498 0.2 . . . . . . . 7 ALA CA . 25286 1 32 . 1 1 7 7 ALA CB C 13 16.571 0.2 . . . . . . . 7 ALA CB . 25286 1 33 . 1 1 7 7 ALA N N 15 123.152 0.1 . . . . . . . 7 ALA N . 25286 1 34 . 1 1 8 8 ALA H H 1 7.677 0.02 . . . . . . . 8 ALA H . 25286 1 35 . 1 1 8 8 ALA C C 13 178.449 0.2 . . . . . . . 8 ALA CO . 25286 1 36 . 1 1 8 8 ALA CA C 13 53.706 0.2 . . . . . . . 8 ALA CA . 25286 1 37 . 1 1 8 8 ALA CB C 13 17.732 0.2 . . . . . . . 8 ALA CB . 25286 1 38 . 1 1 8 8 ALA N N 15 121.476 0.1 . . . . . . . 8 ALA N . 25286 1 39 . 1 1 9 9 GLN H H 1 7.006 0.02 . . . . . . . 9 GLN H . 25286 1 40 . 1 1 9 9 GLN C C 13 176.251 0.2 . . . . . . . 9 GLN CO . 25286 1 41 . 1 1 9 9 GLN CA C 13 55.619 0.2 . . . . . . . 9 GLN CA . 25286 1 42 . 1 1 9 9 GLN CB C 13 27.935 0.2 . . . . . . . 9 GLN CB . 25286 1 43 . 1 1 9 9 GLN N N 15 114.113 0.1 . . . . . . . 9 GLN N . 25286 1 44 . 1 1 10 10 LEU H H 1 7.222 0.02 . . . . . . . 10 LEU H . 25286 1 45 . 1 1 10 10 LEU C C 13 174.579 0.2 . . . . . . . 10 LEU CO . 25286 1 46 . 1 1 10 10 LEU CA C 13 53.167 0.2 . . . . . . . 10 LEU CA . 25286 1 47 . 1 1 10 10 LEU CB C 13 38.282 0.2 . . . . . . . 10 LEU CB . 25286 1 48 . 1 1 10 10 LEU N N 15 120.603 0.1 . . . . . . . 10 LEU N . 25286 1 49 . 1 1 11 11 THR H H 1 6.884 0.02 . . . . . . . 11 THR H . 25286 1 50 . 1 1 11 11 THR C C 13 174.789 0.2 . . . . . . . 11 THR CO . 25286 1 51 . 1 1 11 11 THR CA C 13 60.860 0.2 . . . . . . . 11 THR CA . 25286 1 52 . 1 1 11 11 THR CB C 13 70.567 0.2 . . . . . . . 11 THR CB . 25286 1 53 . 1 1 11 11 THR N N 15 114.443 0.1 . . . . . . . 11 THR N . 25286 1 54 . 1 1 12 12 ALA H H 1 8.895 0.02 . . . . . . . 12 ALA H . 25286 1 55 . 1 1 12 12 ALA C C 13 180.278 0.2 . . . . . . . 12 ALA CO . 25286 1 56 . 1 1 12 12 ALA CA C 13 56.562 0.2 . . . . . . . 12 ALA CA . 25286 1 57 . 1 1 12 12 ALA CB C 13 18.408 0.2 . . . . . . . 12 ALA CB . 25286 1 58 . 1 1 12 12 ALA N N 15 123.432 0.1 . . . . . . . 12 ALA N . 25286 1 59 . 1 1 13 13 ASP H H 1 8.448 0.02 . . . . . . . 13 ASP H . 25286 1 60 . 1 1 13 13 ASP C C 13 177.053 0.2 . . . . . . . 13 ASP CO . 25286 1 61 . 1 1 13 13 ASP CA C 13 57.193 0.2 . . . . . . . 13 ASP CA . 25286 1 62 . 1 1 13 13 ASP CB C 13 40.720 0.2 . . . . . . . 13 ASP CB . 25286 1 63 . 1 1 13 13 ASP N N 15 117.355 0.1 . . . . . . . 13 ASP N . 25286 1 64 . 1 1 14 14 VAL H H 1 6.888 0.02 . . . . . . . 14 VAL H . 25286 1 65 . 1 1 14 14 VAL C C 13 178.086 0.2 . . . . . . . 14 VAL CO . 25286 1 66 . 1 1 14 14 VAL CA C 13 65.771 0.2 . . . . . . . 14 VAL CA . 25286 1 67 . 1 1 14 14 VAL CB C 13 32.207 0.2 . . . . . . . 14 VAL CB . 25286 1 68 . 1 1 14 14 VAL N N 15 121.878 0.1 . . . . . . . 14 VAL N . 25286 1 69 . 1 1 15 15 LYS H H 1 8.435 0.02 . . . . . . . 15 LYS H . 25286 1 70 . 1 1 15 15 LYS C C 13 177.764 0.2 . . . . . . . 15 LYS CO . 25286 1 71 . 1 1 15 15 LYS CA C 13 60.907 0.2 . . . . . . . 15 LYS CA . 25286 1 72 . 1 1 15 15 LYS CB C 13 32.418 0.2 . . . . . . . 15 LYS CB . 25286 1 73 . 1 1 15 15 LYS N N 15 118.148 0.1 . . . . . . . 15 LYS N . 25286 1 74 . 1 1 16 16 LYS H H 1 7.651 0.02 . . . . . . . 16 LYS H . 25286 1 75 . 1 1 16 16 LYS C C 13 177.706 0.2 . . . . . . . 16 LYS CO . 25286 1 76 . 1 1 16 16 LYS CA C 13 59.610 0.2 . . . . . . . 16 LYS CA . 25286 1 77 . 1 1 16 16 LYS CB C 13 32.049 0.2 . . . . . . . 16 LYS CB . 25286 1 78 . 1 1 16 16 LYS N N 15 120.090 0.1 . . . . . . . 16 LYS N . 25286 1 79 . 1 1 17 17 ASP H H 1 7.714 0.02 . . . . . . . 17 ASP H . 25286 1 80 . 1 1 17 17 ASP C C 13 181.087 0.2 . . . . . . . 17 ASP CO . 25286 1 81 . 1 1 17 17 ASP CA C 13 57.865 0.2 . . . . . . . 17 ASP CA . 25286 1 82 . 1 1 17 17 ASP CB C 13 39.442 0.2 . . . . . . . 17 ASP CB . 25286 1 83 . 1 1 17 17 ASP N N 15 120.823 0.1 . . . . . . . 17 ASP N . 25286 1 84 . 1 1 18 18 LEU H H 1 8.506 0.02 . . . . . . . 18 LEU H . 25286 1 85 . 1 1 18 18 LEU C C 13 177.902 0.2 . . . . . . . 18 LEU CO . 25286 1 86 . 1 1 18 18 LEU CA C 13 58.406 0.2 . . . . . . . 18 LEU CA . 25286 1 87 . 1 1 18 18 LEU CB C 13 41.818 0.2 . . . . . . . 18 LEU CB . 25286 1 88 . 1 1 18 18 LEU N N 15 124.575 0.1 . . . . . . . 18 LEU N . 25286 1 89 . 1 1 19 19 ARG H H 1 8.318 0.02 . . . . . . . 19 ARG H . 25286 1 90 . 1 1 19 19 ARG C C 13 180.086 0.2 . . . . . . . 19 ARG CO . 25286 1 91 . 1 1 19 19 ARG CA C 13 61.236 0.2 . . . . . . . 19 ARG CA . 25286 1 92 . 1 1 19 19 ARG CB C 13 30.423 0.2 . . . . . . . 19 ARG CB . 25286 1 93 . 1 1 19 19 ARG N N 15 119.691 0.1 . . . . . . . 19 ARG N . 25286 1 94 . 1 1 20 20 ASP H H 1 9.464 0.02 . . . . . . . 20 ASP H . 25286 1 95 . 1 1 20 20 ASP C C 13 178.973 0.2 . . . . . . . 20 ASP CO . 25286 1 96 . 1 1 20 20 ASP CA C 13 57.707 0.2 . . . . . . . 20 ASP CA . 25286 1 97 . 1 1 20 20 ASP CB C 13 40.356 0.2 . . . . . . . 20 ASP CB . 25286 1 98 . 1 1 20 20 ASP N N 15 121.450 0.1 . . . . . . . 20 ASP N . 25286 1 99 . 1 1 21 21 SER H H 1 7.756 0.02 . . . . . . . 21 SER H . 25286 1 100 . 1 1 21 21 SER C C 13 177.710 0.2 . . . . . . . 21 SER CO . 25286 1 101 . 1 1 21 21 SER CA C 13 60.329 0.2 . . . . . . . 21 SER CA . 25286 1 102 . 1 1 21 21 SER CB C 13 62.966 0.2 . . . . . . . 21 SER CB . 25286 1 103 . 1 1 21 21 SER N N 15 112.189 0.1 . . . . . . . 21 SER N . 25286 1 104 . 1 1 22 22 TRP H H 1 9.193 0.02 . . . . . . . 22 TRP H . 25286 1 105 . 1 1 22 22 TRP C C 13 177.714 0.2 . . . . . . . 22 TRP CO . 25286 1 106 . 1 1 22 22 TRP CA C 13 59.719 0.2 . . . . . . . 22 TRP CA . 25286 1 107 . 1 1 22 22 TRP CB C 13 30.442 0.2 . . . . . . . 22 TRP CB . 25286 1 108 . 1 1 22 22 TRP N N 15 127.828 0.1 . . . . . . . 22 TRP N . 25286 1 109 . 1 1 23 23 LYS H H 1 7.953 0.02 . . . . . . . 23 LYS H . 25286 1 110 . 1 1 23 23 LYS C C 13 177.516 0.2 . . . . . . . 23 LYS CO . 25286 1 111 . 1 1 23 23 LYS CA C 13 59.664 0.2 . . . . . . . 23 LYS CA . 25286 1 112 . 1 1 23 23 LYS CB C 13 32.518 0.2 . . . . . . . 23 LYS CB . 25286 1 113 . 1 1 23 23 LYS N N 15 119.839 0.1 . . . . . . . 23 LYS N . 25286 1 114 . 1 1 24 24 VAL H H 1 6.584 0.02 . . . . . . . 24 VAL H . 25286 1 115 . 1 1 24 24 VAL C C 13 179.545 0.2 . . . . . . . 24 VAL CO . 25286 1 116 . 1 1 24 24 VAL CA C 13 64.749 0.2 . . . . . . . 24 VAL CA . 25286 1 117 . 1 1 24 24 VAL CB C 13 33.401 0.2 . . . . . . . 24 VAL CB . 25286 1 118 . 1 1 24 24 VAL N N 15 114.862 0.1 . . . . . . . 24 VAL N . 25286 1 119 . 1 1 25 25 ILE H H 1 8.477 0.02 . . . . . . . 25 ILE H . 25286 1 120 . 1 1 25 25 ILE C C 13 177.353 0.2 . . . . . . . 25 ILE CO . 25286 1 121 . 1 1 25 25 ILE CA C 13 62.625 0.2 . . . . . . . 25 ILE CA . 25286 1 122 . 1 1 25 25 ILE CB C 13 37.201 0.2 . . . . . . . 25 ILE CB . 25286 1 123 . 1 1 25 25 ILE N N 15 119.596 0.1 . . . . . . . 25 ILE N . 25286 1 124 . 1 1 26 26 GLY H H 1 8.364 0.02 . . . . . . . 26 GLY H . 25286 1 125 . 1 1 26 26 GLY C C 13 173.117 0.2 . . . . . . . 26 GLY CO . 25286 1 126 . 1 1 26 26 GLY CA C 13 43.540 0.2 . . . . . . . 26 GLY CA . 25286 1 127 . 1 1 26 26 GLY N N 15 108.197 0.1 . . . . . . . 26 GLY N . 25286 1 128 . 1 1 27 27 SER H H 1 6.659 0.02 . . . . . . . 27 SER H . 25286 1 129 . 1 1 27 27 SER C C 13 173.742 0.2 . . . . . . . 27 SER CO . 25286 1 130 . 1 1 27 27 SER CA C 13 59.523 0.2 . . . . . . . 27 SER CA . 25286 1 131 . 1 1 27 27 SER CB C 13 63.764 0.2 . . . . . . . 27 SER CB . 25286 1 132 . 1 1 27 27 SER N N 15 113.500 0.1 . . . . . . . 27 SER N . 25286 1 133 . 1 1 28 28 ASP H H 1 6.400 0.02 . . . . . . . 28 ASP H . 25286 1 134 . 1 1 28 28 ASP C C 13 175.422 0.2 . . . . . . . 28 ASP CO . 25286 1 135 . 1 1 28 28 ASP CA C 13 52.183 0.2 . . . . . . . 28 ASP CA . 25286 1 136 . 1 1 28 28 ASP CB C 13 39.719 0.2 . . . . . . . 28 ASP CB . 25286 1 137 . 1 1 28 28 ASP N N 15 120.884 0.1 . . . . . . . 28 ASP N . 25286 1 138 . 1 1 29 29 LYS H H 1 8.746 0.02 . . . . . . . 29 LYS H . 25286 1 139 . 1 1 29 29 LYS C C 13 178.399 0.2 . . . . . . . 29 LYS CO . 25286 1 140 . 1 1 29 29 LYS CA C 13 61.322 0.2 . . . . . . . 29 LYS CA . 25286 1 141 . 1 1 29 29 LYS CB C 13 32.223 0.2 . . . . . . . 29 LYS CB . 25286 1 142 . 1 1 29 29 LYS N N 15 124.559 0.1 . . . . . . . 29 LYS N . 25286 1 143 . 1 1 30 30 LYS H H 1 8.442 0.02 . . . . . . . 30 LYS H . 25286 1 144 . 1 1 30 30 LYS C C 13 176.957 0.2 . . . . . . . 30 LYS CO . 25286 1 145 . 1 1 30 30 LYS CA C 13 60.157 0.2 . . . . . . . 30 LYS CA . 25286 1 146 . 1 1 30 30 LYS CB C 13 32.120 0.2 . . . . . . . 30 LYS CB . 25286 1 147 . 1 1 30 30 LYS N N 15 118.267 0.1 . . . . . . . 30 LYS N . 25286 1 148 . 1 1 31 31 GLY H H 1 8.135 0.02 . . . . . . . 31 GLY H . 25286 1 149 . 1 1 31 31 GLY C C 13 177.685 0.2 . . . . . . . 31 GLY CO . 25286 1 150 . 1 1 31 31 GLY CA C 13 47.919 0.2 . . . . . . . 31 GLY CA . 25286 1 151 . 1 1 31 31 GLY N N 15 106.937 0.1 . . . . . . . 31 GLY N . 25286 1 152 . 1 1 32 32 ASN H H 1 8.202 0.02 . . . . . . . 32 ASN H . 25286 1 153 . 1 1 32 32 ASN C C 13 177.169 0.2 . . . . . . . 32 ASN CO . 25286 1 154 . 1 1 32 32 ASN CA C 13 55.790 0.2 . . . . . . . 32 ASN CA . 25286 1 155 . 1 1 32 32 ASN CB C 13 37.967 0.2 . . . . . . . 32 ASN CB . 25286 1 156 . 1 1 32 32 ASN N N 15 117.226 0.1 . . . . . . . 32 ASN N . 25286 1 157 . 1 1 33 33 GLY H H 1 8.287 0.02 . . . . . . . 33 GLY H . 25286 1 158 . 1 1 33 33 GLY C C 13 175.914 0.2 . . . . . . . 33 GLY CO . 25286 1 159 . 1 1 33 33 GLY CA C 13 48.155 0.2 . . . . . . . 33 GLY CA . 25286 1 160 . 1 1 33 33 GLY N N 15 111.818 0.1 . . . . . . . 33 GLY N . 25286 1 161 . 1 1 34 34 VAL H H 1 7.905 0.02 . . . . . . . 34 VAL H . 25286 1 162 . 1 1 34 34 VAL C C 13 178.689 0.2 . . . . . . . 34 VAL CO . 25286 1 163 . 1 1 34 34 VAL CA C 13 66.448 0.2 . . . . . . . 34 VAL CA . 25286 1 164 . 1 1 34 34 VAL CB C 13 31.411 0.2 . . . . . . . 34 VAL CB . 25286 1 165 . 1 1 34 34 VAL N N 15 122.358 0.1 . . . . . . . 34 VAL N . 25286 1 166 . 1 1 35 35 ALA H H 1 7.752 0.02 . . . . . . . 35 ALA H . 25286 1 167 . 1 1 35 35 ALA C C 13 180.716 0.2 . . . . . . . 35 ALA CO . 25286 1 168 . 1 1 35 35 ALA CA C 13 55.729 0.2 . . . . . . . 35 ALA CA . 25286 1 169 . 1 1 35 35 ALA CB C 13 18.362 0.2 . . . . . . . 35 ALA CB . 25286 1 170 . 1 1 35 35 ALA N N 15 124.092 0.1 . . . . . . . 35 ALA N . 25286 1 171 . 1 1 36 36 LEU H H 1 8.494 0.02 . . . . . . . 36 LEU H . 25286 1 172 . 1 1 36 36 LEU C C 13 178.740 0.2 . . . . . . . 36 LEU CO . 25286 1 173 . 1 1 36 36 LEU CA C 13 59.407 0.2 . . . . . . . 36 LEU CA . 25286 1 174 . 1 1 36 36 LEU N N 15 121.847 0.1 . . . . . . . 36 LEU N . 25286 1 175 . 1 1 37 37 MET H H 1 7.693 0.02 . . . . . . . 37 MET H . 25286 1 176 . 1 1 37 37 MET C C 13 177.160 0.2 . . . . . . . 37 MET CO . 25286 1 177 . 1 1 37 37 MET CA C 13 55.189 0.2 . . . . . . . 37 MET CA . 25286 1 178 . 1 1 37 37 MET N N 15 115.733 0.1 . . . . . . . 37 MET N . 25286 1 179 . 1 1 38 38 THR H H 1 8.877 0.02 . . . . . . . 38 THR H . 25286 1 180 . 1 1 38 38 THR C C 13 178.129 0.2 . . . . . . . 38 THR CO . 25286 1 181 . 1 1 38 38 THR CA C 13 65.936 0.2 . . . . . . . 38 THR CA . 25286 1 182 . 1 1 38 38 THR CB C 13 68.727 0.2 . . . . . . . 38 THR CB . 25286 1 183 . 1 1 38 38 THR N N 15 111.459 0.1 . . . . . . . 38 THR N . 25286 1 184 . 1 1 39 39 THR H H 1 7.938 0.02 . . . . . . . 39 THR H . 25286 1 185 . 1 1 39 39 THR C C 13 175.242 0.2 . . . . . . . 39 THR CO . 25286 1 186 . 1 1 39 39 THR CA C 13 67.281 0.2 . . . . . . . 39 THR CA . 25286 1 187 . 1 1 39 39 THR CB C 13 68.191 0.2 . . . . . . . 39 THR CB . 25286 1 188 . 1 1 39 39 THR N N 15 120.606 0.1 . . . . . . . 39 THR N . 25286 1 189 . 1 1 40 40 LEU H H 1 8.190 0.02 . . . . . . . 40 LEU H . 25286 1 190 . 1 1 40 40 LEU C C 13 178.361 0.2 . . . . . . . 40 LEU CO . 25286 1 191 . 1 1 40 40 LEU CA C 13 59.834 0.2 . . . . . . . 40 LEU CA . 25286 1 192 . 1 1 40 40 LEU CB C 13 33.236 0.2 . . . . . . . 40 LEU CB . 25286 1 193 . 1 1 40 40 LEU N N 15 125.087 0.1 . . . . . . . 40 LEU N . 25286 1 194 . 1 1 41 41 PHE H H 1 7.618 0.02 . . . . . . . 41 PHE H . 25286 1 195 . 1 1 41 41 PHE C C 13 177.585 0.2 . . . . . . . 41 PHE CO . 25286 1 196 . 1 1 41 41 PHE CA C 13 57.011 0.2 . . . . . . . 41 PHE CA . 25286 1 197 . 1 1 41 41 PHE CB C 13 37.404 0.2 . . . . . . . 41 PHE CB . 25286 1 198 . 1 1 41 41 PHE N N 15 115.584 0.1 . . . . . . . 41 PHE N . 25286 1 199 . 1 1 42 42 ALA H H 1 7.731 0.02 . . . . . . . 42 ALA H . 25286 1 200 . 1 1 42 42 ALA C C 13 179.902 0.2 . . . . . . . 42 ALA CO . 25286 1 201 . 1 1 42 42 ALA CA C 13 54.552 0.2 . . . . . . . 42 ALA CA . 25286 1 202 . 1 1 42 42 ALA CB C 13 19.163 0.2 . . . . . . . 42 ALA CB . 25286 1 203 . 1 1 42 42 ALA N N 15 120.489 0.1 . . . . . . . 42 ALA N . 25286 1 204 . 1 1 43 43 ASP H H 1 8.248 0.02 . . . . . . . 43 ASP H . 25286 1 205 . 1 1 43 43 ASP C C 13 176.971 0.2 . . . . . . . 43 ASP CO . 25286 1 206 . 1 1 43 43 ASP CA C 13 55.731 0.2 . . . . . . . 43 ASP CA . 25286 1 207 . 1 1 43 43 ASP N N 15 117.222 0.1 . . . . . . . 43 ASP N . 25286 1 208 . 1 1 44 44 ASN H H 1 8.303 0.02 . . . . . . . 44 ASN H . 25286 1 209 . 1 1 44 44 ASN C C 13 175.396 0.2 . . . . . . . 44 ASN CO . 25286 1 210 . 1 1 44 44 ASN CA C 13 52.859 0.2 . . . . . . . 44 ASN CA . 25286 1 211 . 1 1 44 44 ASN CB C 13 40.232 0.2 . . . . . . . 44 ASN CB . 25286 1 212 . 1 1 44 44 ASN N N 15 121.425 0.1 . . . . . . . 44 ASN N . 25286 1 213 . 1 1 45 45 GLN H H 1 9.215 0.02 . . . . . . . 45 GLN H . 25286 1 214 . 1 1 45 45 GLN C C 13 177.741 0.2 . . . . . . . 45 GLN CO . 25286 1 215 . 1 1 45 45 GLN CA C 13 59.568 0.2 . . . . . . . 45 GLN CA . 25286 1 216 . 1 1 45 45 GLN CB C 13 28.476 0.2 . . . . . . . 45 GLN CB . 25286 1 217 . 1 1 45 45 GLN N N 15 125.403 0.1 . . . . . . . 45 GLN N . 25286 1 218 . 1 1 46 46 GLU H H 1 9.783 0.02 . . . . . . . 46 GLU H . 25286 1 219 . 1 1 46 46 GLU C C 13 178.311 0.2 . . . . . . . 46 GLU CO . 25286 1 220 . 1 1 46 46 GLU CA C 13 58.516 0.2 . . . . . . . 46 GLU CA . 25286 1 221 . 1 1 46 46 GLU CB C 13 27.008 0.2 . . . . . . . 46 GLU CB . 25286 1 222 . 1 1 46 46 GLU N N 15 121.960 0.1 . . . . . . . 46 GLU N . 25286 1 223 . 1 1 47 47 THR H H 1 8.273 0.02 . . . . . . . 47 THR H . 25286 1 224 . 1 1 47 47 THR C C 13 176.196 0.2 . . . . . . . 47 THR CO . 25286 1 225 . 1 1 47 47 THR CA C 13 64.628 0.2 . . . . . . . 47 THR CA . 25286 1 226 . 1 1 47 47 THR CB C 13 70.484 0.2 . . . . . . . 47 THR CB . 25286 1 227 . 1 1 47 47 THR N N 15 113.413 0.1 . . . . . . . 47 THR N . 25286 1 228 . 1 1 48 48 ILE H H 1 7.122 0.02 . . . . . . . 48 ILE H . 25286 1 229 . 1 1 48 48 ILE C C 13 178.127 0.2 . . . . . . . 48 ILE CO . 25286 1 230 . 1 1 48 48 ILE CA C 13 64.691 0.2 . . . . . . . 48 ILE CA . 25286 1 231 . 1 1 48 48 ILE CB C 13 37.792 0.2 . . . . . . . 48 ILE CB . 25286 1 232 . 1 1 48 48 ILE N N 15 122.268 0.1 . . . . . . . 48 ILE N . 25286 1 233 . 1 1 49 49 GLY H H 1 7.233 0.02 . . . . . . . 49 GLY H . 25286 1 234 . 1 1 49 49 GLY C C 13 175.431 0.2 . . . . . . . 49 GLY CO . 25286 1 235 . 1 1 49 49 GLY CA C 13 46.439 0.2 . . . . . . . 49 GLY CA . 25286 1 236 . 1 1 49 49 GLY N N 15 105.703 0.1 . . . . . . . 49 GLY N . 25286 1 237 . 1 1 50 50 TYR H H 1 6.379 0.02 . . . . . . . 50 TYR H . 25286 1 238 . 1 1 50 50 TYR C C 13 174.916 0.2 . . . . . . . 50 TYR CO . 25286 1 239 . 1 1 50 50 TYR CA C 13 59.238 0.2 . . . . . . . 50 TYR CA . 25286 1 240 . 1 1 50 50 TYR N N 15 116.599 0.1 . . . . . . . 50 TYR N . 25286 1 241 . 1 1 51 51 PHE H H 1 6.405 0.02 . . . . . . . 51 PHE H . 25286 1 242 . 1 1 51 51 PHE C C 13 175.259 0.2 . . . . . . . 51 PHE CO . 25286 1 243 . 1 1 51 51 PHE CA C 13 56.172 0.2 . . . . . . . 51 PHE CA . 25286 1 244 . 1 1 51 51 PHE CB C 13 35.903 0.2 . . . . . . . 51 PHE CB . 25286 1 245 . 1 1 51 51 PHE N N 15 115.299 0.1 . . . . . . . 51 PHE N . 25286 1 246 . 1 1 52 52 LYS H H 1 6.277 0.02 . . . . . . . 52 LYS H . 25286 1 247 . 1 1 52 52 LYS C C 13 177.928 0.2 . . . . . . . 52 LYS CO . 25286 1 248 . 1 1 52 52 LYS CA C 13 58.918 0.2 . . . . . . . 52 LYS CA . 25286 1 249 . 1 1 52 52 LYS CB C 13 31.625 0.2 . . . . . . . 52 LYS CB . 25286 1 250 . 1 1 52 52 LYS N N 15 121.361 0.1 . . . . . . . 52 LYS N . 25286 1 251 . 1 1 53 53 ARG H H 1 7.665 0.02 . . . . . . . 53 ARG H . 25286 1 252 . 1 1 53 53 ARG C C 13 176.546 0.2 . . . . . . . 53 ARG CO . 25286 1 253 . 1 1 53 53 ARG CA C 13 57.699 0.2 . . . . . . . 53 ARG CA . 25286 1 254 . 1 1 53 53 ARG CB C 13 30.942 0.2 . . . . . . . 53 ARG CB . 25286 1 255 . 1 1 53 53 ARG N N 15 119.470 0.1 . . . . . . . 53 ARG N . 25286 1 256 . 1 1 54 54 LEU H H 1 6.709 0.02 . . . . . . . 54 LEU H . 25286 1 257 . 1 1 54 54 LEU C C 13 176.200 0.2 . . . . . . . 54 LEU CO . 25286 1 258 . 1 1 54 54 LEU CA C 13 54.721 0.2 . . . . . . . 54 LEU CA . 25286 1 259 . 1 1 54 54 LEU CB C 13 39.347 0.2 . . . . . . . 54 LEU CB . 25286 1 260 . 1 1 54 54 LEU N N 15 110.011 0.1 . . . . . . . 54 LEU N . 25286 1 261 . 1 1 55 55 GLY H H 1 6.818 0.02 . . . . . . . 55 GLY H . 25286 1 262 . 1 1 55 55 GLY C C 13 173.591 0.2 . . . . . . . 55 GLY CO . 25286 1 263 . 1 1 55 55 GLY CA C 13 45.272 0.2 . . . . . . . 55 GLY CA . 25286 1 264 . 1 1 55 55 GLY N N 15 106.235 0.1 . . . . . . . 55 GLY N . 25286 1 265 . 1 1 56 56 ASP H H 1 8.343 0.02 . . . . . . . 56 ASP H . 25286 1 266 . 1 1 56 56 ASP C C 13 178.323 0.2 . . . . . . . 56 ASP CO . 25286 1 267 . 1 1 56 56 ASP CA C 13 53.270 0.2 . . . . . . . 56 ASP CA . 25286 1 268 . 1 1 56 56 ASP CB C 13 38.748 0.2 . . . . . . . 56 ASP CB . 25286 1 269 . 1 1 56 56 ASP N N 15 121.912 0.1 . . . . . . . 56 ASP N . 25286 1 270 . 1 1 57 57 VAL H H 1 7.445 0.02 . . . . . . . 57 VAL H . 25286 1 271 . 1 1 57 57 VAL C C 13 177.045 0.2 . . . . . . . 57 VAL CO . 25286 1 272 . 1 1 57 57 VAL CA C 13 62.988 0.2 . . . . . . . 57 VAL CA . 25286 1 273 . 1 1 57 57 VAL CB C 13 30.163 0.2 . . . . . . . 57 VAL CB . 25286 1 274 . 1 1 57 57 VAL N N 15 123.181 0.1 . . . . . . . 57 VAL N . 25286 1 275 . 1 1 58 58 SER H H 1 7.964 0.02 . . . . . . . 58 SER H . 25286 1 276 . 1 1 58 58 SER C C 13 175.292 0.2 . . . . . . . 58 SER CO . 25286 1 277 . 1 1 58 58 SER CA C 13 60.850 0.2 . . . . . . . 58 SER CA . 25286 1 278 . 1 1 58 58 SER CB C 13 62.594 0.2 . . . . . . . 58 SER CB . 25286 1 279 . 1 1 58 58 SER N N 15 120.078 0.1 . . . . . . . 58 SER N . 25286 1 280 . 1 1 59 59 GLN H H 1 6.721 0.02 . . . . . . . 59 GLN H . 25286 1 281 . 1 1 59 59 GLN C C 13 177.436 0.2 . . . . . . . 59 GLN CO . 25286 1 282 . 1 1 59 59 GLN CA C 13 55.816 0.2 . . . . . . . 59 GLN CA . 25286 1 283 . 1 1 59 59 GLN CB C 13 29.811 0.2 . . . . . . . 59 GLN CB . 25286 1 284 . 1 1 59 59 GLN N N 15 118.684 0.1 . . . . . . . 59 GLN N . 25286 1 285 . 1 1 60 60 GLY H H 1 7.172 0.02 . . . . . . . 60 GLY H . 25286 1 286 . 1 1 60 60 GLY C C 13 173.919 0.2 . . . . . . . 60 GLY CO . 25286 1 287 . 1 1 60 60 GLY CA C 13 46.600 0.2 . . . . . . . 60 GLY CA . 25286 1 288 . 1 1 60 60 GLY N N 15 106.741 0.1 . . . . . . . 60 GLY N . 25286 1 289 . 1 1 61 61 MET H H 1 8.723 0.02 . . . . . . . 61 MET H . 25286 1 290 . 1 1 61 61 MET C C 13 174.719 0.2 . . . . . . . 61 MET CO . 25286 1 291 . 1 1 61 61 MET CA C 13 56.726 0.2 . . . . . . . 61 MET CA . 25286 1 292 . 1 1 61 61 MET CB C 13 32.204 0.2 . . . . . . . 61 MET CB . 25286 1 293 . 1 1 61 61 MET N N 15 125.008 0.1 . . . . . . . 61 MET N . 25286 1 294 . 1 1 62 62 ALA H H 1 7.138 0.02 . . . . . . . 62 ALA H . 25286 1 295 . 1 1 62 62 ALA C C 13 177.093 0.2 . . . . . . . 62 ALA CO . 25286 1 296 . 1 1 62 62 ALA CA C 13 52.660 0.2 . . . . . . . 62 ALA CA . 25286 1 297 . 1 1 62 62 ALA CB C 13 18.677 0.2 . . . . . . . 62 ALA CB . 25286 1 298 . 1 1 62 62 ALA N N 15 116.656 0.1 . . . . . . . 62 ALA N . 25286 1 299 . 1 1 63 63 ASN H H 1 7.531 0.02 . . . . . . . 63 ASN H . 25286 1 300 . 1 1 63 63 ASN C C 13 174.284 0.2 . . . . . . . 63 ASN CO . 25286 1 301 . 1 1 63 63 ASN CA C 13 51.909 0.2 . . . . . . . 63 ASN CA . 25286 1 302 . 1 1 63 63 ASN CB C 13 38.009 0.2 . . . . . . . 63 ASN CB . 25286 1 303 . 1 1 63 63 ASN N N 15 118.224 0.1 . . . . . . . 63 ASN N . 25286 1 304 . 1 1 64 64 ASP H H 1 8.377 0.02 . . . . . . . 64 ASP H . 25286 1 305 . 1 1 64 64 ASP C C 13 177.457 0.2 . . . . . . . 64 ASP CO . 25286 1 306 . 1 1 64 64 ASP CA C 13 57.427 0.2 . . . . . . . 64 ASP CA . 25286 1 307 . 1 1 64 64 ASP CB C 13 40.800 0.2 . . . . . . . 64 ASP CB . 25286 1 308 . 1 1 64 64 ASP N N 15 127.157 0.1 . . . . . . . 64 ASP N . 25286 1 309 . 1 1 65 65 LYS H H 1 7.592 0.02 . . . . . . . 65 LYS H . 25286 1 310 . 1 1 65 65 LYS C C 13 180.457 0.2 . . . . . . . 65 LYS CO . 25286 1 311 . 1 1 65 65 LYS CA C 13 58.733 0.2 . . . . . . . 65 LYS CA . 25286 1 312 . 1 1 65 65 LYS CB C 13 32.340 0.2 . . . . . . . 65 LYS CB . 25286 1 313 . 1 1 65 65 LYS N N 15 119.800 0.1 . . . . . . . 65 LYS N . 25286 1 314 . 1 1 66 66 LEU H H 1 7.572 0.02 . . . . . . . 66 LEU H . 25286 1 315 . 1 1 66 66 LEU C C 13 179.500 0.2 . . . . . . . 66 LEU CO . 25286 1 316 . 1 1 66 66 LEU CA C 13 56.905 0.2 . . . . . . . 66 LEU CA . 25286 1 317 . 1 1 66 66 LEU CB C 13 40.094 0.2 . . . . . . . 66 LEU CB . 25286 1 318 . 1 1 66 66 LEU N N 15 123.654 0.1 . . . . . . . 66 LEU N . 25286 1 319 . 1 1 67 67 ARG H H 1 8.929 0.02 . . . . . . . 67 ARG H . 25286 1 320 . 1 1 67 67 ARG C C 13 177.583 0.2 . . . . . . . 67 ARG CO . 25286 1 321 . 1 1 67 67 ARG CA C 13 61.456 0.2 . . . . . . . 67 ARG CA . 25286 1 322 . 1 1 67 67 ARG CB C 13 30.666 0.2 . . . . . . . 67 ARG CB . 25286 1 323 . 1 1 67 67 ARG N N 15 126.688 0.1 . . . . . . . 67 ARG N . 25286 1 324 . 1 1 68 68 GLY H H 1 8.403 0.02 . . . . . . . 68 GLY H . 25286 1 325 . 1 1 68 68 GLY C C 13 177.202 0.2 . . . . . . . 68 GLY CO . 25286 1 326 . 1 1 68 68 GLY CA C 13 47.964 0.2 . . . . . . . 68 GLY CA . 25286 1 327 . 1 1 68 68 GLY N N 15 106.051 0.1 . . . . . . . 68 GLY N . 25286 1 328 . 1 1 69 69 HIS H H 1 7.779 0.02 . . . . . . . 69 HIS H . 25286 1 329 . 1 1 69 69 HIS C C 13 175.000 0.2 . . . . . . . 69 HIS CO . 25286 1 330 . 1 1 69 69 HIS CA C 13 60.773 0.2 . . . . . . . 69 HIS CA . 25286 1 331 . 1 1 69 69 HIS N N 15 123.437 0.1 . . . . . . . 69 HIS N . 25286 1 332 . 1 1 70 70 SER H H 1 8.851 0.02 . . . . . . . 70 SER H . 25286 1 333 . 1 1 70 70 SER N N 15 128.080 0.1 . . . . . . . 70 SER N . 25286 1 334 . 1 1 71 71 ILE H H 1 8.174 0.02 . . . . . . . 71 ILE H . 25286 1 335 . 1 1 71 71 ILE C C 13 176.098 0.2 . . . . . . . 71 ILE CO . 25286 1 336 . 1 1 71 71 ILE CA C 13 54.791 0.2 . . . . . . . 71 ILE CA . 25286 1 337 . 1 1 71 71 ILE N N 15 120.097 0.1 . . . . . . . 71 ILE N . 25286 1 338 . 1 1 72 72 THR H H 1 8.083 0.02 . . . . . . . 72 THR H . 25286 1 339 . 1 1 72 72 THR C C 13 173.446 0.2 . . . . . . . 72 THR CO . 25286 1 340 . 1 1 72 72 THR CA C 13 61.842 0.2 . . . . . . . 72 THR CA . 25286 1 341 . 1 1 72 72 THR CB C 13 70.138 0.2 . . . . . . . 72 THR CB . 25286 1 342 . 1 1 72 72 THR N N 15 116.833 0.1 . . . . . . . 72 THR N . 25286 1 343 . 1 1 73 73 LEU H H 1 7.887 0.02 . . . . . . . 73 LEU H . 25286 1 344 . 1 1 73 73 LEU C C 13 181.191 0.2 . . . . . . . 73 LEU CO . 25286 1 345 . 1 1 73 73 LEU CA C 13 57.938 0.2 . . . . . . . 73 LEU CA . 25286 1 346 . 1 1 73 73 LEU CB C 13 33.887 0.2 . . . . . . . 73 LEU CB . 25286 1 347 . 1 1 73 73 LEU N N 15 129.671 0.1 . . . . . . . 73 LEU N . 25286 1 348 . 1 1 74 74 MET H H 1 7.334 0.02 . . . . . . . 74 MET H . 25286 1 349 . 1 1 74 74 MET CA C 13 56.343 0.2 . . . . . . . 74 MET CA . 25286 1 350 . 1 1 74 74 MET N N 15 117.003 0.1 . . . . . . . 74 MET N . 25286 1 351 . 1 1 78 78 GLN H H 1 7.299 0.02 . . . . . . . 78 GLN H . 25286 1 352 . 1 1 78 78 GLN C C 13 175.031 0.2 . . . . . . . 78 GLN CO . 25286 1 353 . 1 1 78 78 GLN CA C 13 58.573 0.2 . . . . . . . 78 GLN CA . 25286 1 354 . 1 1 78 78 GLN CB C 13 29.235 0.2 . . . . . . . 78 GLN CB . 25286 1 355 . 1 1 78 78 GLN N N 15 116.743 0.1 . . . . . . . 78 GLN N . 25286 1 356 . 1 1 79 79 ASN H H 1 5.843 0.02 . . . . . . . 79 ASN H . 25286 1 357 . 1 1 79 79 ASN C C 13 175.519 0.2 . . . . . . . 79 ASN CO . 25286 1 358 . 1 1 79 79 ASN CA C 13 54.941 0.2 . . . . . . . 79 ASN CA . 25286 1 359 . 1 1 79 79 ASN CB C 13 36.961 0.2 . . . . . . . 79 ASN CB . 25286 1 360 . 1 1 79 79 ASN N N 15 116.376 0.1 . . . . . . . 79 ASN N . 25286 1 361 . 1 1 80 80 PHE H H 1 6.674 0.02 . . . . . . . 80 PHE H . 25286 1 362 . 1 1 80 80 PHE C C 13 177.522 0.2 . . . . . . . 80 PHE CO . 25286 1 363 . 1 1 80 80 PHE CA C 13 57.309 0.2 . . . . . . . 80 PHE CA . 25286 1 364 . 1 1 80 80 PHE CB C 13 36.822 0.2 . . . . . . . 80 PHE CB . 25286 1 365 . 1 1 80 80 PHE N N 15 114.833 0.1 . . . . . . . 80 PHE N . 25286 1 366 . 1 1 81 81 ILE H H 1 7.463 0.02 . . . . . . . 81 ILE H . 25286 1 367 . 1 1 81 81 ILE C C 13 179.143 0.2 . . . . . . . 81 ILE CO . 25286 1 368 . 1 1 81 81 ILE CA C 13 61.021 0.2 . . . . . . . 81 ILE CA . 25286 1 369 . 1 1 81 81 ILE CB C 13 34.817 0.2 . . . . . . . 81 ILE CB . 25286 1 370 . 1 1 81 81 ILE N N 15 116.322 0.1 . . . . . . . 81 ILE N . 25286 1 371 . 1 1 82 82 ASP H H 1 8.117 0.02 . . . . . . . 82 ASP H . 25286 1 372 . 1 1 82 82 ASP C C 13 178.448 0.2 . . . . . . . 82 ASP CO . 25286 1 373 . 1 1 82 82 ASP CA C 13 56.484 0.2 . . . . . . . 82 ASP CA . 25286 1 374 . 1 1 82 82 ASP CB C 13 39.198 0.2 . . . . . . . 82 ASP CB . 25286 1 375 . 1 1 82 82 ASP N N 15 122.103 0.1 . . . . . . . 82 ASP N . 25286 1 376 . 1 1 83 83 GLN H H 1 7.460 0.02 . . . . . . . 83 GLN H . 25286 1 377 . 1 1 83 83 GLN C C 13 176.993 0.2 . . . . . . . 83 GLN CO . 25286 1 378 . 1 1 83 83 GLN CA C 13 53.727 0.2 . . . . . . . 83 GLN CA . 25286 1 379 . 1 1 83 83 GLN CB C 13 27.168 0.2 . . . . . . . 83 GLN CB . 25286 1 380 . 1 1 83 83 GLN N N 15 117.893 0.1 . . . . . . . 83 GLN N . 25286 1 381 . 1 1 84 84 LEU H H 1 6.800 0.02 . . . . . . . 84 LEU H . 25286 1 382 . 1 1 84 84 LEU C C 13 177.162 0.2 . . . . . . . 84 LEU CO . 25286 1 383 . 1 1 84 84 LEU CA C 13 58.249 0.2 . . . . . . . 84 LEU CA . 25286 1 384 . 1 1 84 84 LEU CB C 13 42.950 0.2 . . . . . . . 84 LEU CB . 25286 1 385 . 1 1 84 84 LEU N N 15 115.833 0.1 . . . . . . . 84 LEU N . 25286 1 386 . 1 1 85 85 ASP H H 1 7.930 0.02 . . . . . . . 85 ASP H . 25286 1 387 . 1 1 85 85 ASP C C 13 175.135 0.2 . . . . . . . 85 ASP CO . 25286 1 388 . 1 1 85 85 ASP CA C 13 54.912 0.2 . . . . . . . 85 ASP CA . 25286 1 389 . 1 1 85 85 ASP CB C 13 41.065 0.2 . . . . . . . 85 ASP CB . 25286 1 390 . 1 1 85 85 ASP N N 15 112.918 0.1 . . . . . . . 85 ASP N . 25286 1 391 . 1 1 86 86 ASN H H 1 7.676 0.02 . . . . . . . 86 ASN H . 25286 1 392 . 1 1 86 86 ASN C C 13 171.631 0.2 . . . . . . . 86 ASN CO . 25286 1 393 . 1 1 86 86 ASN N N 15 119.042 0.1 . . . . . . . 86 ASN N . 25286 1 394 . 1 1 87 87 PRO C C 13 177.038 0.2 . . . . . . . 87 PRO CO . 25286 1 395 . 1 1 87 87 PRO CA C 13 65.518 0.2 . . . . . . . 87 PRO CA . 25286 1 396 . 1 1 87 87 PRO CB C 13 31.854 0.2 . . . . . . . 87 PRO CB . 25286 1 397 . 1 1 88 88 ASP H H 1 7.821 0.02 . . . . . . . 88 ASP H . 25286 1 398 . 1 1 88 88 ASP C C 13 179.466 0.2 . . . . . . . 88 ASP CO . 25286 1 399 . 1 1 88 88 ASP CA C 13 57.319 0.2 . . . . . . . 88 ASP CA . 25286 1 400 . 1 1 88 88 ASP CB C 13 40.178 0.2 . . . . . . . 88 ASP CB . 25286 1 401 . 1 1 88 88 ASP N N 15 114.975 0.1 . . . . . . . 88 ASP N . 25286 1 402 . 1 1 89 89 ASP H H 1 7.616 0.02 . . . . . . . 89 ASP H . 25286 1 403 . 1 1 89 89 ASP C C 13 177.984 0.2 . . . . . . . 89 ASP CO . 25286 1 404 . 1 1 89 89 ASP CA C 13 55.943 0.2 . . . . . . . 89 ASP CA . 25286 1 405 . 1 1 89 89 ASP CB C 13 39.455 0.2 . . . . . . . 89 ASP CB . 25286 1 406 . 1 1 89 89 ASP N N 15 123.243 0.1 . . . . . . . 89 ASP N . 25286 1 407 . 1 1 90 90 LEU H H 1 8.318 0.02 . . . . . . . 90 LEU H . 25286 1 408 . 1 1 90 90 LEU C C 13 177.697 0.2 . . . . . . . 90 LEU CO . 25286 1 409 . 1 1 90 90 LEU CA C 13 58.077 0.2 . . . . . . . 90 LEU CA . 25286 1 410 . 1 1 90 90 LEU CB C 13 39.671 0.2 . . . . . . . 90 LEU CB . 25286 1 411 . 1 1 90 90 LEU N N 15 123.135 0.1 . . . . . . . 90 LEU N . 25286 1 412 . 1 1 91 91 VAL H H 1 8.145 0.02 . . . . . . . 91 VAL H . 25286 1 413 . 1 1 91 91 VAL C C 13 177.646 0.2 . . . . . . . 91 VAL CO . 25286 1 414 . 1 1 91 91 VAL CA C 13 67.244 0.2 . . . . . . . 91 VAL CA . 25286 1 415 . 1 1 91 91 VAL CB C 13 30.827 0.2 . . . . . . . 91 VAL CB . 25286 1 416 . 1 1 91 91 VAL N N 15 117.415 0.1 . . . . . . . 91 VAL N . 25286 1 417 . 1 1 92 92 CYS H H 1 7.022 0.02 . . . . . . . 92 CYS H . 25286 1 418 . 1 1 92 92 CYS C C 13 178.572 0.2 . . . . . . . 92 CYS CO . 25286 1 419 . 1 1 92 92 CYS CA C 13 60.892 0.2 . . . . . . . 92 CYS CA . 25286 1 420 . 1 1 92 92 CYS CB C 13 25.752 0.2 . . . . . . . 92 CYS CB . 25286 1 421 . 1 1 92 92 CYS N N 15 115.466 0.1 . . . . . . . 92 CYS N . 25286 1 422 . 1 1 93 93 VAL H H 1 7.687 0.02 . . . . . . . 93 VAL H . 25286 1 423 . 1 1 93 93 VAL C C 13 178.468 0.2 . . . . . . . 93 VAL CO . 25286 1 424 . 1 1 93 93 VAL CA C 13 66.025 0.2 . . . . . . . 93 VAL CA . 25286 1 425 . 1 1 93 93 VAL N N 15 121.308 0.1 . . . . . . . 93 VAL N . 25286 1 426 . 1 1 94 94 VAL H H 1 7.993 0.02 . . . . . . . 94 VAL H . 25286 1 427 . 1 1 94 94 VAL C C 13 176.717 0.2 . . . . . . . 94 VAL CO . 25286 1 428 . 1 1 94 94 VAL CA C 13 66.440 0.2 . . . . . . . 94 VAL CA . 25286 1 429 . 1 1 94 94 VAL CB C 13 29.907 0.2 . . . . . . . 94 VAL CB . 25286 1 430 . 1 1 94 94 VAL N N 15 128.026 0.1 . . . . . . . 94 VAL N . 25286 1 431 . 1 1 95 95 GLU H H 1 8.126 0.02 . . . . . . . 95 GLU H . 25286 1 432 . 1 1 95 95 GLU C C 13 178.659 0.2 . . . . . . . 95 GLU CO . 25286 1 433 . 1 1 95 95 GLU CA C 13 60.143 0.2 . . . . . . . 95 GLU CA . 25286 1 434 . 1 1 95 95 GLU CB C 13 28.558 0.2 . . . . . . . 95 GLU CB . 25286 1 435 . 1 1 95 95 GLU N N 15 119.054 0.1 . . . . . . . 95 GLU N . 25286 1 436 . 1 1 96 96 LYS H H 1 6.782 0.02 . . . . . . . 96 LYS H . 25286 1 437 . 1 1 96 96 LYS C C 13 177.072 0.2 . . . . . . . 96 LYS CO . 25286 1 438 . 1 1 96 96 LYS CA C 13 58.114 0.2 . . . . . . . 96 LYS CA . 25286 1 439 . 1 1 96 96 LYS CB C 13 30.511 0.2 . . . . . . . 96 LYS CB . 25286 1 440 . 1 1 96 96 LYS N N 15 120.074 0.1 . . . . . . . 96 LYS N . 25286 1 441 . 1 1 97 97 PHE H H 1 7.215 0.02 . . . . . . . 97 PHE H . 25286 1 442 . 1 1 97 97 PHE C C 13 177.694 0.2 . . . . . . . 97 PHE CO . 25286 1 443 . 1 1 97 97 PHE CA C 13 59.417 0.2 . . . . . . . 97 PHE CA . 25286 1 444 . 1 1 97 97 PHE CB C 13 37.179 0.2 . . . . . . . 97 PHE CB . 25286 1 445 . 1 1 97 97 PHE N N 15 122.347 0.1 . . . . . . . 97 PHE N . 25286 1 446 . 1 1 98 98 ALA H H 1 8.087 0.02 . . . . . . . 98 ALA H . 25286 1 447 . 1 1 98 98 ALA C C 13 176.069 0.2 . . . . . . . 98 ALA CO . 25286 1 448 . 1 1 98 98 ALA CA C 13 58.268 0.2 . . . . . . . 98 ALA CA . 25286 1 449 . 1 1 98 98 ALA CB C 13 19.382 0.2 . . . . . . . 98 ALA CB . 25286 1 450 . 1 1 98 98 ALA N N 15 123.214 0.1 . . . . . . . 98 ALA N . 25286 1 451 . 1 1 99 99 VAL H H 1 7.617 0.02 . . . . . . . 99 VAL H . 25286 1 452 . 1 1 99 99 VAL N N 15 120.035 0.1 . . . . . . . 99 VAL N . 25286 1 453 . 1 1 103 103 THR H H 1 8.175 0.02 . . . . . . . 103 THR H . 25286 1 454 . 1 1 103 103 THR C C 13 175.254 0.2 . . . . . . . 103 THR CO . 25286 1 455 . 1 1 103 103 THR CA C 13 61.911 0.2 . . . . . . . 103 THR CA . 25286 1 456 . 1 1 103 103 THR CB C 13 70.177 0.2 . . . . . . . 103 THR CB . 25286 1 457 . 1 1 103 103 THR N N 15 113.948 0.1 . . . . . . . 103 THR N . 25286 1 458 . 1 1 104 104 ARG H H 1 6.388 0.02 . . . . . . . 104 ARG H . 25286 1 459 . 1 1 104 104 ARG C C 13 175.366 0.2 . . . . . . . 104 ARG CO . 25286 1 460 . 1 1 104 104 ARG CA C 13 50.837 0.2 . . . . . . . 104 ARG CA . 25286 1 461 . 1 1 104 104 ARG N N 15 120.908 0.1 . . . . . . . 104 ARG N . 25286 1 462 . 1 1 105 105 LYS H H 1 7.871 0.02 . . . . . . . 105 LYS H . 25286 1 463 . 1 1 105 105 LYS N N 15 113.221 0.1 . . . . . . . 105 LYS N . 25286 1 464 . 1 1 106 106 ILE H H 1 7.300 0.02 . . . . . . . 106 ILE H . 25286 1 465 . 1 1 106 106 ILE C C 13 174.820 0.2 . . . . . . . 106 ILE CO . 25286 1 466 . 1 1 106 106 ILE CA C 13 61.234 0.2 . . . . . . . 106 ILE CA . 25286 1 467 . 1 1 106 106 ILE N N 15 119.914 0.1 . . . . . . . 106 ILE N . 25286 1 468 . 1 1 107 107 SER H H 1 8.360 0.02 . . . . . . . 107 SER H . 25286 1 469 . 1 1 107 107 SER C C 13 174.893 0.2 . . . . . . . 107 SER CO . 25286 1 470 . 1 1 107 107 SER CA C 13 57.361 0.2 . . . . . . . 107 SER CA . 25286 1 471 . 1 1 107 107 SER CB C 13 66.314 0.2 . . . . . . . 107 SER CB . 25286 1 472 . 1 1 107 107 SER N N 15 123.809 0.1 . . . . . . . 107 SER N . 25286 1 473 . 1 1 108 108 ALA H H 1 9.253 0.02 . . . . . . . 108 ALA H . 25286 1 474 . 1 1 108 108 ALA C C 13 181.198 0.2 . . . . . . . 108 ALA CO . 25286 1 475 . 1 1 108 108 ALA CA C 13 56.599 0.2 . . . . . . . 108 ALA CA . 25286 1 476 . 1 1 108 108 ALA CB C 13 18.697 0.2 . . . . . . . 108 ALA CB . 25286 1 477 . 1 1 108 108 ALA N N 15 123.391 0.1 . . . . . . . 108 ALA N . 25286 1 478 . 1 1 109 109 ALA H H 1 8.631 0.02 . . . . . . . 109 ALA H . 25286 1 479 . 1 1 109 109 ALA C C 13 180.746 0.2 . . . . . . . 109 ALA CO . 25286 1 480 . 1 1 109 109 ALA CA C 13 55.297 0.2 . . . . . . . 109 ALA CA . 25286 1 481 . 1 1 109 109 ALA CB C 13 18.680 0.2 . . . . . . . 109 ALA CB . 25286 1 482 . 1 1 109 109 ALA N N 15 122.302 0.1 . . . . . . . 109 ALA N . 25286 1 483 . 1 1 110 110 GLU H H 1 8.353 0.02 . . . . . . . 110 GLU H . 25286 1 484 . 1 1 110 110 GLU C C 13 175.903 0.2 . . . . . . . 110 GLU CO . 25286 1 485 . 1 1 110 110 GLU CA C 13 55.707 0.2 . . . . . . . 110 GLU CA . 25286 1 486 . 1 1 110 110 GLU N N 15 122.319 0.1 . . . . . . . 110 GLU N . 25286 1 487 . 1 1 111 111 PHE H H 1 8.080 0.02 . . . . . . . 111 PHE H . 25286 1 488 . 1 1 111 111 PHE C C 13 177.153 0.2 . . . . . . . 111 PHE CO . 25286 1 489 . 1 1 111 111 PHE CA C 13 57.069 0.2 . . . . . . . 111 PHE CA . 25286 1 490 . 1 1 111 111 PHE CB C 13 33.029 0.2 . . . . . . . 111 PHE CB . 25286 1 491 . 1 1 111 111 PHE N N 15 122.847 0.1 . . . . . . . 111 PHE N . 25286 1 492 . 1 1 112 112 GLY H H 1 8.368 0.02 . . . . . . . 112 GLY H . 25286 1 493 . 1 1 112 112 GLY C C 13 174.099 0.2 . . . . . . . 112 GLY CO . 25286 1 494 . 1 1 112 112 GLY CA C 13 45.428 0.2 . . . . . . . 112 GLY CA . 25286 1 495 . 1 1 112 112 GLY N N 15 110.953 0.1 . . . . . . . 112 GLY N . 25286 1 496 . 1 1 113 113 LYS H H 1 8.022 0.02 . . . . . . . 113 LYS H . 25286 1 497 . 1 1 113 113 LYS C C 13 176.042 0.2 . . . . . . . 113 LYS CO . 25286 1 498 . 1 1 113 113 LYS CA C 13 60.156 0.2 . . . . . . . 113 LYS CA . 25286 1 499 . 1 1 113 113 LYS N N 15 121.077 0.1 . . . . . . . 113 LYS N . 25286 1 500 . 1 1 114 114 ILE H H 1 8.070 0.02 . . . . . . . 114 ILE H . 25286 1 501 . 1 1 114 114 ILE C C 13 176.543 0.2 . . . . . . . 114 ILE CO . 25286 1 502 . 1 1 114 114 ILE CA C 13 61.081 0.2 . . . . . . . 114 ILE CA . 25286 1 503 . 1 1 114 114 ILE N N 15 116.351 0.1 . . . . . . . 114 ILE N . 25286 1 504 . 1 1 115 115 ASN H H 1 8.806 0.02 . . . . . . . 115 ASN H . 25286 1 505 . 1 1 115 115 ASN C C 13 178.366 0.2 . . . . . . . 115 ASN CO . 25286 1 506 . 1 1 115 115 ASN CA C 13 57.785 0.2 . . . . . . . 115 ASN CA . 25286 1 507 . 1 1 115 115 ASN CB C 13 38.851 0.2 . . . . . . . 115 ASN CB . 25286 1 508 . 1 1 115 115 ASN N N 15 123.389 0.1 . . . . . . . 115 ASN N . 25286 1 509 . 1 1 116 116 GLY H H 1 8.549 0.02 . . . . . . . 116 GLY H . 25286 1 510 . 1 1 116 116 GLY C C 13 176.066 0.2 . . . . . . . 116 GLY CO . 25286 1 511 . 1 1 116 116 GLY CA C 13 49.210 0.2 . . . . . . . 116 GLY CA . 25286 1 512 . 1 1 116 116 GLY N N 15 108.572 0.1 . . . . . . . 116 GLY N . 25286 1 513 . 1 1 117 117 PRO C C 13 178.142 0.2 . . . . . . . 117 PRO CO . 25286 1 514 . 1 1 117 117 PRO CA C 13 66.534 0.2 . . . . . . . 117 PRO CA . 25286 1 515 . 1 1 118 118 ILE H H 1 8.754 0.02 . . . . . . . 118 ILE H . 25286 1 516 . 1 1 118 118 ILE C C 13 177.206 0.2 . . . . . . . 118 ILE CO . 25286 1 517 . 1 1 118 118 ILE CA C 13 67.263 0.2 . . . . . . . 118 ILE CA . 25286 1 518 . 1 1 118 118 ILE CB C 13 38.207 0.2 . . . . . . . 118 ILE CB . 25286 1 519 . 1 1 118 118 ILE N N 15 118.265 0.1 . . . . . . . 118 ILE N . 25286 1 520 . 1 1 119 119 LYS H H 1 8.717 0.02 . . . . . . . 119 LYS H . 25286 1 521 . 1 1 119 119 LYS C C 13 179.719 0.2 . . . . . . . 119 LYS CO . 25286 1 522 . 1 1 119 119 LYS CA C 13 61.081 0.2 . . . . . . . 119 LYS CA . 25286 1 523 . 1 1 119 119 LYS CB C 13 32.264 0.2 . . . . . . . 119 LYS CB . 25286 1 524 . 1 1 119 119 LYS N N 15 122.152 0.1 . . . . . . . 119 LYS N . 25286 1 525 . 1 1 120 120 LYS H H 1 8.466 0.02 . . . . . . . 120 LYS H . 25286 1 526 . 1 1 120 120 LYS C C 13 180.230 0.2 . . . . . . . 120 LYS CO . 25286 1 527 . 1 1 120 120 LYS CA C 13 60.722 0.2 . . . . . . . 120 LYS CA . 25286 1 528 . 1 1 120 120 LYS CB C 13 33.472 0.2 . . . . . . . 120 LYS CB . 25286 1 529 . 1 1 120 120 LYS N N 15 120.314 0.1 . . . . . . . 120 LYS N . 25286 1 530 . 1 1 121 121 VAL H H 1 9.042 0.02 . . . . . . . 121 VAL H . 25286 1 531 . 1 1 121 121 VAL C C 13 180.355 0.2 . . . . . . . 121 VAL CO . 25286 1 532 . 1 1 121 121 VAL CA C 13 66.817 0.2 . . . . . . . 121 VAL CA . 25286 1 533 . 1 1 121 121 VAL CB C 13 31.807 0.2 . . . . . . . 121 VAL CB . 25286 1 534 . 1 1 121 121 VAL N N 15 124.415 0.1 . . . . . . . 121 VAL N . 25286 1 535 . 1 1 122 122 LEU H H 1 9.107 0.02 . . . . . . . 122 LEU H . 25286 1 536 . 1 1 122 122 LEU C C 13 179.839 0.2 . . . . . . . 122 LEU CO . 25286 1 537 . 1 1 122 122 LEU CA C 13 59.149 0.2 . . . . . . . 122 LEU CA . 25286 1 538 . 1 1 122 122 LEU CB C 13 41.151 0.2 . . . . . . . 122 LEU CB . 25286 1 539 . 1 1 122 122 LEU N N 15 122.665 0.1 . . . . . . . 122 LEU N . 25286 1 540 . 1 1 123 123 ALA H H 1 8.470 0.02 . . . . . . . 123 ALA H . 25286 1 541 . 1 1 123 123 ALA C C 13 182.279 0.2 . . . . . . . 123 ALA CO . 25286 1 542 . 1 1 123 123 ALA CA C 13 55.558 0.2 . . . . . . . 123 ALA CA . 25286 1 543 . 1 1 123 123 ALA CB C 13 17.887 0.2 . . . . . . . 123 ALA CB . 25286 1 544 . 1 1 123 123 ALA N N 15 123.232 0.1 . . . . . . . 123 ALA N . 25286 1 545 . 1 1 124 124 SER H H 1 8.116 0.02 . . . . . . . 124 SER H . 25286 1 546 . 1 1 124 124 SER C C 13 174.676 0.2 . . . . . . . 124 SER CO . 25286 1 547 . 1 1 124 124 SER CA C 13 61.383 0.2 . . . . . . . 124 SER CA . 25286 1 548 . 1 1 124 124 SER CB C 13 63.145 0.2 . . . . . . . 124 SER CB . 25286 1 549 . 1 1 124 124 SER N N 15 117.710 0.1 . . . . . . . 124 SER N . 25286 1 550 . 1 1 125 125 LYS H H 1 7.460 0.02 . . . . . . . 125 LYS H . 25286 1 551 . 1 1 125 125 LYS C C 13 174.479 0.2 . . . . . . . 125 LYS CO . 25286 1 552 . 1 1 125 125 LYS CA C 13 53.378 0.2 . . . . . . . 125 LYS CA . 25286 1 553 . 1 1 125 125 LYS CB C 13 31.166 0.2 . . . . . . . 125 LYS CB . 25286 1 554 . 1 1 125 125 LYS N N 15 121.516 0.1 . . . . . . . 125 LYS N . 25286 1 555 . 1 1 126 126 ASN H H 1 7.804 0.02 . . . . . . . 126 ASN H . 25286 1 556 . 1 1 126 126 ASN C C 13 173.644 0.2 . . . . . . . 126 ASN CO . 25286 1 557 . 1 1 126 126 ASN CA C 13 54.895 0.2 . . . . . . . 126 ASN CA . 25286 1 558 . 1 1 126 126 ASN CB C 13 36.663 0.2 . . . . . . . 126 ASN CB . 25286 1 559 . 1 1 126 126 ASN N N 15 114.207 0.1 . . . . . . . 126 ASN N . 25286 1 560 . 1 1 127 127 PHE H H 1 8.099 0.02 . . . . . . . 127 PHE H . 25286 1 561 . 1 1 127 127 PHE C C 13 175.632 0.2 . . . . . . . 127 PHE CO . 25286 1 562 . 1 1 127 127 PHE CA C 13 58.125 0.2 . . . . . . . 127 PHE CA . 25286 1 563 . 1 1 127 127 PHE CB C 13 40.097 0.2 . . . . . . . 127 PHE CB . 25286 1 564 . 1 1 127 127 PHE N N 15 118.365 0.1 . . . . . . . 127 PHE N . 25286 1 565 . 1 1 128 128 GLY H H 1 8.775 0.02 . . . . . . . 128 GLY H . 25286 1 566 . 1 1 128 128 GLY C C 13 175.539 0.2 . . . . . . . 128 GLY CO . 25286 1 567 . 1 1 128 128 GLY CA C 13 44.745 0.2 . . . . . . . 128 GLY CA . 25286 1 568 . 1 1 128 128 GLY N N 15 111.838 0.1 . . . . . . . 128 GLY N . 25286 1 569 . 1 1 129 129 ASP H H 1 8.695 0.02 . . . . . . . 129 ASP H . 25286 1 570 . 1 1 129 129 ASP C C 13 177.711 0.2 . . . . . . . 129 ASP CO . 25286 1 571 . 1 1 129 129 ASP CA C 13 58.454 0.2 . . . . . . . 129 ASP CA . 25286 1 572 . 1 1 129 129 ASP CB C 13 40.790 0.2 . . . . . . . 129 ASP CB . 25286 1 573 . 1 1 129 129 ASP N N 15 122.290 0.1 . . . . . . . 129 ASP N . 25286 1 574 . 1 1 130 130 LYS H H 1 8.989 0.02 . . . . . . . 130 LYS H . 25286 1 575 . 1 1 130 130 LYS C C 13 179.439 0.2 . . . . . . . 130 LYS CO . 25286 1 576 . 1 1 130 130 LYS CA C 13 60.013 0.2 . . . . . . . 130 LYS CA . 25286 1 577 . 1 1 130 130 LYS CB C 13 32.488 0.2 . . . . . . . 130 LYS CB . 25286 1 578 . 1 1 130 130 LYS N N 15 120.387 0.1 . . . . . . . 130 LYS N . 25286 1 579 . 1 1 131 131 TYR H H 1 7.733 0.02 . . . . . . . 131 TYR H . 25286 1 580 . 1 1 131 131 TYR C C 13 177.747 0.2 . . . . . . . 131 TYR CO . 25286 1 581 . 1 1 131 131 TYR CA C 13 62.240 0.2 . . . . . . . 131 TYR CA . 25286 1 582 . 1 1 131 131 TYR CB C 13 39.036 0.2 . . . . . . . 131 TYR CB . 25286 1 583 . 1 1 131 131 TYR N N 15 118.618 0.1 . . . . . . . 131 TYR N . 25286 1 584 . 1 1 132 132 ALA H H 1 8.020 0.02 . . . . . . . 132 ALA H . 25286 1 585 . 1 1 132 132 ALA C C 13 180.101 0.2 . . . . . . . 132 ALA CO . 25286 1 586 . 1 1 132 132 ALA CA C 13 56.306 0.2 . . . . . . . 132 ALA CA . 25286 1 587 . 1 1 132 132 ALA CB C 13 17.120 0.2 . . . . . . . 132 ALA CB . 25286 1 588 . 1 1 132 132 ALA N N 15 125.394 0.1 . . . . . . . 132 ALA N . 25286 1 589 . 1 1 133 133 ASN H H 1 8.770 0.02 . . . . . . . 133 ASN H . 25286 1 590 . 1 1 133 133 ASN C C 13 177.611 0.2 . . . . . . . 133 ASN CO . 25286 1 591 . 1 1 133 133 ASN CA C 13 56.135 0.2 . . . . . . . 133 ASN CA . 25286 1 592 . 1 1 133 133 ASN CB C 13 38.255 0.2 . . . . . . . 133 ASN CB . 25286 1 593 . 1 1 133 133 ASN N N 15 117.892 0.1 . . . . . . . 133 ASN N . 25286 1 594 . 1 1 134 134 ALA H H 1 7.550 0.02 . . . . . . . 134 ALA H . 25286 1 595 . 1 1 134 134 ALA C C 13 179.331 0.2 . . . . . . . 134 ALA CO . 25286 1 596 . 1 1 134 134 ALA CA C 13 55.999 0.2 . . . . . . . 134 ALA CA . 25286 1 597 . 1 1 134 134 ALA CB C 13 18.217 0.2 . . . . . . . 134 ALA CB . 25286 1 598 . 1 1 134 134 ALA N N 15 124.609 0.1 . . . . . . . 134 ALA N . 25286 1 599 . 1 1 135 135 TRP H H 1 8.368 0.02 . . . . . . . 135 TRP H . 25286 1 600 . 1 1 135 135 TRP HE1 H 1 9.794 0.02 . . . . . . . 135 TRP HE1 . 25286 1 601 . 1 1 135 135 TRP C C 13 178.941 0.2 . . . . . . . 135 TRP CO . 25286 1 602 . 1 1 135 135 TRP CA C 13 61.918 0.2 . . . . . . . 135 TRP CA . 25286 1 603 . 1 1 135 135 TRP CB C 13 29.021 0.2 . . . . . . . 135 TRP CB . 25286 1 604 . 1 1 135 135 TRP N N 15 118.626 0.1 . . . . . . . 135 TRP N . 25286 1 605 . 1 1 135 135 TRP NE1 N 15 128.526 0.1 . . . . . . . 135 TRP NE1 . 25286 1 606 . 1 1 136 136 ALA H H 1 8.611 0.02 . . . . . . . 136 ALA H . 25286 1 607 . 1 1 136 136 ALA C C 13 181.870 0.2 . . . . . . . 136 ALA CO . 25286 1 608 . 1 1 136 136 ALA CA C 13 55.241 0.2 . . . . . . . 136 ALA CA . 25286 1 609 . 1 1 136 136 ALA CB C 13 17.726 0.2 . . . . . . . 136 ALA CB . 25286 1 610 . 1 1 136 136 ALA N N 15 123.880 0.1 . . . . . . . 136 ALA N . 25286 1 611 . 1 1 137 137 LYS H H 1 7.694 0.02 . . . . . . . 137 LYS H . 25286 1 612 . 1 1 137 137 LYS C C 13 179.025 0.2 . . . . . . . 137 LYS CO . 25286 1 613 . 1 1 137 137 LYS CA C 13 59.280 0.2 . . . . . . . 137 LYS CA . 25286 1 614 . 1 1 137 137 LYS CB C 13 31.785 0.2 . . . . . . . 137 LYS CB . 25286 1 615 . 1 1 137 137 LYS N N 15 120.446 0.1 . . . . . . . 137 LYS N . 25286 1 616 . 1 1 138 138 LEU H H 1 7.300 0.02 . . . . . . . 138 LEU H . 25286 1 617 . 1 1 138 138 LEU C C 13 178.673 0.2 . . . . . . . 138 LEU CO . 25286 1 618 . 1 1 138 138 LEU CA C 13 58.011 0.2 . . . . . . . 138 LEU CA . 25286 1 619 . 1 1 138 138 LEU CB C 13 40.813 0.2 . . . . . . . 138 LEU CB . 25286 1 620 . 1 1 138 138 LEU N N 15 122.566 0.1 . . . . . . . 138 LEU N . 25286 1 621 . 1 1 139 139 VAL H H 1 8.790 0.02 . . . . . . . 139 VAL H . 25286 1 622 . 1 1 139 139 VAL C C 13 177.648 0.2 . . . . . . . 139 VAL CO . 25286 1 623 . 1 1 139 139 VAL CA C 13 67.458 0.2 . . . . . . . 139 VAL CA . 25286 1 624 . 1 1 139 139 VAL N N 15 121.533 0.1 . . . . . . . 139 VAL N . 25286 1 625 . 1 1 140 140 ALA H H 1 7.958 0.02 . . . . . . . 140 ALA H . 25286 1 626 . 1 1 140 140 ALA C C 13 180.249 0.2 . . . . . . . 140 ALA CO . 25286 1 627 . 1 1 140 140 ALA CA C 13 54.287 0.2 . . . . . . . 140 ALA CA . 25286 1 628 . 1 1 140 140 ALA CB C 13 17.954 0.2 . . . . . . . 140 ALA CB . 25286 1 629 . 1 1 140 140 ALA N N 15 121.695 0.1 . . . . . . . 140 ALA N . 25286 1 630 . 1 1 141 141 VAL H H 1 7.231 0.02 . . . . . . . 141 VAL H . 25286 1 631 . 1 1 141 141 VAL C C 13 175.664 0.2 . . . . . . . 141 VAL CO . 25286 1 632 . 1 1 141 141 VAL CA C 13 65.739 0.2 . . . . . . . 141 VAL CA . 25286 1 633 . 1 1 141 141 VAL CB C 13 30.496 0.2 . . . . . . . 141 VAL CB . 25286 1 634 . 1 1 141 141 VAL N N 15 120.952 0.1 . . . . . . . 141 VAL N . 25286 1 635 . 1 1 142 142 VAL H H 1 5.914 0.02 . . . . . . . 142 VAL H . 25286 1 636 . 1 1 142 142 VAL C C 13 178.523 0.2 . . . . . . . 142 VAL CO . 25286 1 637 . 1 1 142 142 VAL CA C 13 64.334 0.2 . . . . . . . 142 VAL CA . 25286 1 638 . 1 1 142 142 VAL CB C 13 29.314 0.2 . . . . . . . 142 VAL CB . 25286 1 639 . 1 1 142 142 VAL N N 15 115.643 0.1 . . . . . . . 142 VAL N . 25286 1 640 . 1 1 143 143 GLN H H 1 8.271 0.02 . . . . . . . 143 GLN H . 25286 1 641 . 1 1 143 143 GLN C C 13 177.346 0.2 . . . . . . . 143 GLN CO . 25286 1 642 . 1 1 143 143 GLN CA C 13 60.068 0.2 . . . . . . . 143 GLN CA . 25286 1 643 . 1 1 143 143 GLN CB C 13 30.132 0.2 . . . . . . . 143 GLN CB . 25286 1 644 . 1 1 143 143 GLN N N 15 115.858 0.1 . . . . . . . 143 GLN N . 25286 1 645 . 1 1 144 144 ALA H H 1 6.959 0.02 . . . . . . . 144 ALA H . 25286 1 646 . 1 1 144 144 ALA C C 13 176.591 0.2 . . . . . . . 144 ALA CO . 25286 1 647 . 1 1 144 144 ALA CA C 13 53.823 0.2 . . . . . . . 144 ALA CA . 25286 1 648 . 1 1 144 144 ALA CB C 13 17.553 0.2 . . . . . . . 144 ALA CB . 25286 1 649 . 1 1 144 144 ALA N N 15 119.209 0.1 . . . . . . . 144 ALA N . 25286 1 650 . 1 1 145 145 ALA H H 1 7.101 0.02 . . . . . . . 145 ALA H . 25286 1 651 . 1 1 145 145 ALA C C 13 175.756 0.2 . . . . . . . 145 ALA CO . 25286 1 652 . 1 1 145 145 ALA CA C 13 51.267 0.2 . . . . . . . 145 ALA CA . 25286 1 653 . 1 1 145 145 ALA CB C 13 19.763 0.2 . . . . . . . 145 ALA CB . 25286 1 654 . 1 1 145 145 ALA N N 15 120.394 0.1 . . . . . . . 145 ALA N . 25286 1 655 . 1 1 146 146 LEU H H 1 6.531 0.02 . . . . . . . 146 LEU H . 25286 1 656 . 1 1 146 146 LEU C C 13 181.640 0.2 . . . . . . . 146 LEU CO . 25286 1 657 . 1 1 146 146 LEU CA C 13 55.605 0.2 . . . . . . . 146 LEU CA . 25286 1 658 . 1 1 146 146 LEU CB C 13 42.984 0.2 . . . . . . . 146 LEU CB . 25286 1 659 . 1 1 146 146 LEU N N 15 124.321 0.1 . . . . . . . 146 LEU N . 25286 1 stop_ save_