data_4602 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4602 _Entry.Title ; Solution Structure of Oxidized Microsomal Rabbit Cytochrome b5. Factors Determining the Heterogeneous Binding of the Heme ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-05-05 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2000-12-06 _Entry.Original_release_date 2000-12-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 L. Banci . . . 4602 2 I. Bertini . . . 4602 3 A. Rosato . . . 4602 4 S. Scacchieri . . . 4602 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4602 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 538 4602 '15N chemical shifts' 70 4602 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 . . 2000-12-06 2000-05-05 original author . 4602 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4602 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20117684 _Citation.DOI . _Citation.PubMed_ID 10651812 _Citation.Full_citation . _Citation.Title ; Solution structure of oxidized microsomal rabbit cytochrome b5. Factors determining the heterogeneous binding of the heme ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full . _Citation.Journal_volume 267 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 755 _Citation.Page_last 766 _Citation.Year 2000 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 L. Banci . . . 4602 1 2 I. Bertini . . . 4602 1 3 A. Rosato . . . 4602 1 4 S. Scacchieri . . . 4602 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID CYTOCHROME 4602 1 HEME 4602 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 4602 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 9367762 _Citation.Full_citation ; Guntert P, Mumenthaler C, Wuthrich K. Torsion angle dynamics for NMR structure calculation with the new program DYANA. J Mol Biol. 1997 Oct 17;273(1):283-98. ; _Citation.Title 'Torsion angle dynamics for NMR structure calculation with the new program DYANA.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full 'Journal of molecular biology' _Citation.Journal_volume 273 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0022-2836 _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 283 _Citation.Page_last 298 _Citation.Year 1997 _Citation.Details ; The new program DYANA (DYnamics Algorithm for Nmr Applications) for efficient calculation of three-dimensional protein and nucleic acid structures from distance constraints and torsion angle constraints collected by nuclear magnetic resonance (NMR) experiments performs simulated annealing by molecular dynamics in torsion angle space and uses a fast recursive algorithm to integrate the equations of motions. Torsion angle dynamics can be more efficient than molecular dynamics in Cartesian coordinate space because of the reduced number of degrees of freedom and the concomitant absence of high-frequency bond and angle vibrations, which allows for the use of longer time-steps and/or higher temperatures in the structure calculation. It also represents a significant advance over the variable target function method in torsion angle space with the REDAC strategy used by the predecessor program DIANA. DYANA computation times per accepted conformer in the "bundle" used to represent the NMR structure compare favorably with those of other presently available structure calculation algorithms, and are of the order of 160 seconds for a protein of 165 amino acid residues when using a DEC Alpha 8400 5/300 computer. Test calculations starting from conformers with random torsion angle values further showed that DYANA is capable of efficient calculation of high-quality protein structures with up to 400 amino acid residues, and of nucleic acid structures. ; loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 P Guentert P. . . 4602 2 2 C Mumenthaler C. . . 4602 2 3 K Wuethrich K. . . 4602 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Cyt_B5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Cyt_B5 _Assembly.Entry_ID 4602 _Assembly.ID 1 _Assembly.Name 'CYTOCHROME B5' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic yes _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4602 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'CYTOCHROME B5' 1 $Cyt_B5 . . . native . . . . . 4602 1 2 heme 2 $HEM . . . native . . . . . 4602 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 . PDB 1DO9 . 'A Chain A, Solution Structure Of Oxidized Microsomal Rabbit Cytochrome B5. Factors Determining The Heterogeneous Binding Of The Heme' . . . . 4602 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'CYTOCHROME B5' system 4602 1 'CYTOCHROME B5' abbreviation 4602 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Cyt_B5 _Entity.Sf_category entity _Entity.Sf_framecode Cyt_B5 _Entity.Entry_ID 4602 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CYTOCHROME B5' _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 ; DKDVKYYTLEEIKKHNHSKS TWLILHHKVYDLTKFLEEHP GGEEVLREQAGGDATENFED VGHSTDARELSKTFIIGELH PDDRSKLSKPMETL ; _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 94 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 18919 . Full-length_cytochrome_b5 . . . . . 100.00 134 100.00 100.00 5.53e-61 . . . . 4602 1 2 no BMRB 295 . "cytochrome b5" . . . . . 87.23 82 97.56 100.00 5.90e-51 . . . . 4602 1 3 no PDB 1DO9 . "Solution Structure Of Oxidized Microsomal Rabbit Cytochrome B5. Factors Determining The Heterogeneous Binding Of The Heme" . . . . . 100.00 94 100.00 100.00 2.34e-60 . . . . 4602 1 4 no PDB 2M33 . "Solution Nmr Structure Of Full-length Oxidized Microsomal Rabbit Cytochrome B5" . . . . . 100.00 104 100.00 100.00 8.17e-61 . . . . 4602 1 5 no DBJ BAA01712 . "soluble cytochrome b5 [Oryctolagus cuniculus]" . . . . . 97.87 98 100.00 100.00 2.90e-59 . . . . 4602 1 6 no GB AAB03878 . "cytochrome b-5 [Oryctolagus cuniculus]" . . . . . 100.00 134 100.00 100.00 5.53e-61 . . . . 4602 1 7 no GB AAB32285 . "peditoxin, pedin=cytochrome b-like heme protein [Toxopneustes pileolus=sea urchins, Lamarck, Peptide, 82 aa]" . . . . . 86.17 82 98.77 100.00 1.89e-50 . . . . 4602 1 8 no PRF 1205244A . "cytochrome b5" . . . . . 91.49 90 97.67 98.84 5.77e-53 . . . . 4602 1 9 no PRF 1908210A . "cytochrome b5" . . . . . 100.00 134 100.00 100.00 5.53e-61 . . . . 4602 1 10 no REF NP_001164734 . "soluble cytochrome b5 [Oryctolagus cuniculus]" . . . . . 97.87 98 100.00 100.00 2.90e-59 . . . . 4602 1 11 no REF NP_001164735 . "cytochrome b5 [Oryctolagus cuniculus]" . . . . . 100.00 134 100.00 100.00 5.53e-61 . . . . 4602 1 12 no SP P00169 . "RecName: Full=Cytochrome b5" . . . . . 100.00 134 100.00 100.00 5.53e-61 . . . . 4602 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CYTOCHROME B5' common 4602 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 . ASP . 4602 1 2 . LYS . 4602 1 3 . ASP . 4602 1 4 . VAL . 4602 1 5 . LYS . 4602 1 6 . TYR . 4602 1 7 . TYR . 4602 1 8 . THR . 4602 1 9 . LEU . 4602 1 10 . GLU . 4602 1 11 . GLU . 4602 1 12 . ILE . 4602 1 13 . LYS . 4602 1 14 . LYS . 4602 1 15 . HIS . 4602 1 16 . ASN . 4602 1 17 . HIS . 4602 1 18 . SER . 4602 1 19 . LYS . 4602 1 20 . SER . 4602 1 21 . THR . 4602 1 22 . TRP . 4602 1 23 . LEU . 4602 1 24 . ILE . 4602 1 25 . LEU . 4602 1 26 . HIS . 4602 1 27 . HIS . 4602 1 28 . LYS . 4602 1 29 . VAL . 4602 1 30 . TYR . 4602 1 31 . ASP . 4602 1 32 . LEU . 4602 1 33 . THR . 4602 1 34 . LYS . 4602 1 35 . PHE . 4602 1 36 . LEU . 4602 1 37 . GLU . 4602 1 38 . GLU . 4602 1 39 . HIS . 4602 1 40 . PRO . 4602 1 41 . GLY . 4602 1 42 . GLY . 4602 1 43 . GLU . 4602 1 44 . GLU . 4602 1 45 . VAL . 4602 1 46 . LEU . 4602 1 47 . ARG . 4602 1 48 . GLU . 4602 1 49 . GLN . 4602 1 50 . ALA . 4602 1 51 . GLY . 4602 1 52 . GLY . 4602 1 53 . ASP . 4602 1 54 . ALA . 4602 1 55 . THR . 4602 1 56 . GLU . 4602 1 57 . ASN . 4602 1 58 . PHE . 4602 1 59 . GLU . 4602 1 60 . ASP . 4602 1 61 . VAL . 4602 1 62 . GLY . 4602 1 63 . HIS . 4602 1 64 . SER . 4602 1 65 . THR . 4602 1 66 . ASP . 4602 1 67 . ALA . 4602 1 68 . ARG . 4602 1 69 . GLU . 4602 1 70 . LEU . 4602 1 71 . SER . 4602 1 72 . LYS . 4602 1 73 . THR . 4602 1 74 . PHE . 4602 1 75 . ILE . 4602 1 76 . ILE . 4602 1 77 . GLY . 4602 1 78 . GLU . 4602 1 79 . LEU . 4602 1 80 . HIS . 4602 1 81 . PRO . 4602 1 82 . ASP . 4602 1 83 . ASP . 4602 1 84 . ARG . 4602 1 85 . SER . 4602 1 86 . LYS . 4602 1 87 . LEU . 4602 1 88 . SER . 4602 1 89 . LYS . 4602 1 90 . PRO . 4602 1 91 . MET . 4602 1 92 . GLU . 4602 1 93 . THR . 4602 1 94 . LEU . 4602 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 . ASP 1 1 4602 1 . LYS 2 2 4602 1 . ASP 3 3 4602 1 . VAL 4 4 4602 1 . LYS 5 5 4602 1 . TYR 6 6 4602 1 . TYR 7 7 4602 1 . THR 8 8 4602 1 . LEU 9 9 4602 1 . GLU 10 10 4602 1 . GLU 11 11 4602 1 . ILE 12 12 4602 1 . LYS 13 13 4602 1 . LYS 14 14 4602 1 . HIS 15 15 4602 1 . ASN 16 16 4602 1 . HIS 17 17 4602 1 . SER 18 18 4602 1 . LYS 19 19 4602 1 . SER 20 20 4602 1 . THR 21 21 4602 1 . TRP 22 22 4602 1 . LEU 23 23 4602 1 . ILE 24 24 4602 1 . LEU 25 25 4602 1 . HIS 26 26 4602 1 . HIS 27 27 4602 1 . LYS 28 28 4602 1 . VAL 29 29 4602 1 . TYR 30 30 4602 1 . ASP 31 31 4602 1 . LEU 32 32 4602 1 . THR 33 33 4602 1 . LYS 34 34 4602 1 . PHE 35 35 4602 1 . LEU 36 36 4602 1 . GLU 37 37 4602 1 . GLU 38 38 4602 1 . HIS 39 39 4602 1 . PRO 40 40 4602 1 . GLY 41 41 4602 1 . GLY 42 42 4602 1 . GLU 43 43 4602 1 . GLU 44 44 4602 1 . VAL 45 45 4602 1 . LEU 46 46 4602 1 . ARG 47 47 4602 1 . GLU 48 48 4602 1 . GLN 49 49 4602 1 . ALA 50 50 4602 1 . GLY 51 51 4602 1 . GLY 52 52 4602 1 . ASP 53 53 4602 1 . ALA 54 54 4602 1 . THR 55 55 4602 1 . GLU 56 56 4602 1 . ASN 57 57 4602 1 . PHE 58 58 4602 1 . GLU 59 59 4602 1 . ASP 60 60 4602 1 . VAL 61 61 4602 1 . GLY 62 62 4602 1 . HIS 63 63 4602 1 . SER 64 64 4602 1 . THR 65 65 4602 1 . ASP 66 66 4602 1 . ALA 67 67 4602 1 . ARG 68 68 4602 1 . GLU 69 69 4602 1 . LEU 70 70 4602 1 . SER 71 71 4602 1 . LYS 72 72 4602 1 . THR 73 73 4602 1 . PHE 74 74 4602 1 . ILE 75 75 4602 1 . ILE 76 76 4602 1 . GLY 77 77 4602 1 . GLU 78 78 4602 1 . LEU 79 79 4602 1 . HIS 80 80 4602 1 . PRO 81 81 4602 1 . ASP 82 82 4602 1 . ASP 83 83 4602 1 . ARG 84 84 4602 1 . SER 85 85 4602 1 . LYS 86 86 4602 1 . LEU 87 87 4602 1 . SER 88 88 4602 1 . LYS 89 89 4602 1 . PRO 90 90 4602 1 . MET 91 91 4602 1 . GLU 92 92 4602 1 . THR 93 93 4602 1 . LEU 94 94 4602 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 4602 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM . 4602 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 4602 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Cyt_B5 . 9986 organism . 'Oryctolagus cuniculus' 'European Rabbit' . . Eukaryota Metazoa Oryctolagus cuniculus . . . . . . . . . . . . . . . . . . . . . 4602 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 4602 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Cyt_B5 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli . . . . . . . . . . . . . . . . pKK223 . . . . . . 4602 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 4602 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _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 . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 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 ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jul 15 14:00:24 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID 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 4602 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 4602 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 4602 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 4602 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 4602 HEM 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 4602 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 4602 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 4602 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 4602 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 . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 4602 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 4602 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 4602 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 4602 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 4602 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 4602 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 4602 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 4602 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 4602 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 4602 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 4602 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 4602 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 4602 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 4602 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 4602 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 4602 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 4602 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 4602 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 4602 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 4602 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 4602 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 4602 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 4602 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 4602 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 4602 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 4602 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 4602 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 4602 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 4602 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 4602 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 4602 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 4602 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 4602 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 4602 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 4602 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 4602 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 4602 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 4602 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 4602 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 4602 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 4602 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 4602 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 4602 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 4602 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 4602 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 4602 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 4602 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 4602 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 4602 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 4602 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 4602 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 4602 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 4602 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 4602 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 4602 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 4602 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 4602 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 4602 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 4602 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 4602 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 4602 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 4602 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 4602 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 4602 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 4602 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 4602 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 4602 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 4602 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 4602 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 4602 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 4602 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 4602 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 4602 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 4602 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 4602 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 . 4602 HEM 2 . DOUB CHA C4D yes N 2 . 4602 HEM 3 . SING CHA HHA no N 3 . 4602 HEM 4 . SING CHB C4A yes N 4 . 4602 HEM 5 . DOUB CHB C1B yes N 5 . 4602 HEM 6 . SING CHB HHB no N 6 . 4602 HEM 7 . SING CHC C4B yes N 7 . 4602 HEM 8 . DOUB CHC C1C yes N 8 . 4602 HEM 9 . SING CHC HHC no N 9 . 4602 HEM 10 . DOUB CHD C4C yes N 10 . 4602 HEM 11 . SING CHD C1D yes N 11 . 4602 HEM 12 . SING CHD HHD no N 12 . 4602 HEM 13 . DOUB C1A C2A yes N 13 . 4602 HEM 14 . SING C1A NA yes N 14 . 4602 HEM 15 . SING C2A C3A yes N 15 . 4602 HEM 16 . SING C2A CAA no N 16 . 4602 HEM 17 . DOUB C3A C4A yes N 17 . 4602 HEM 18 . SING C3A CMA no N 18 . 4602 HEM 19 . SING C4A NA yes N 19 . 4602 HEM 20 . SING CMA HMA no N 20 . 4602 HEM 21 . SING CMA HMAA no N 21 . 4602 HEM 22 . SING CMA HMAB no N 22 . 4602 HEM 23 . SING CAA CBA no N 23 . 4602 HEM 24 . SING CAA HAA no N 24 . 4602 HEM 25 . SING CAA HAAA no N 25 . 4602 HEM 26 . SING CBA CGA no N 26 . 4602 HEM 27 . SING CBA HBA no N 27 . 4602 HEM 28 . SING CBA HBAA no N 28 . 4602 HEM 29 . DOUB CGA O1A no N 29 . 4602 HEM 30 . SING CGA O2A no N 30 . 4602 HEM 31 . SING C1B C2B no N 31 . 4602 HEM 32 . SING C1B NB yes N 32 . 4602 HEM 33 . DOUB C2B C3B yes N 33 . 4602 HEM 34 . SING C2B CMB yes N 34 . 4602 HEM 35 . SING C3B C4B no N 35 . 4602 HEM 36 . SING C3B CAB yes N 36 . 4602 HEM 37 . DOUB C4B NB no N 37 . 4602 HEM 38 . SING CMB HMB yes N 38 . 4602 HEM 39 . SING CMB HMBA no N 39 . 4602 HEM 40 . SING CMB HMBB no N 40 . 4602 HEM 41 . DOUB CAB CBB no N 41 . 4602 HEM 42 . SING CAB HAB no N 42 . 4602 HEM 43 . SING CBB HBB no N 43 . 4602 HEM 44 . SING CBB HBBA no N 44 . 4602 HEM 45 . SING C1C C2C no N 45 . 4602 HEM 46 . SING C1C NC yes N 46 . 4602 HEM 47 . DOUB C2C C3C yes N 47 . 4602 HEM 48 . SING C2C CMC yes N 48 . 4602 HEM 49 . SING C3C C4C no N 49 . 4602 HEM 50 . SING C3C CAC yes N 50 . 4602 HEM 51 . SING C4C NC no N 51 . 4602 HEM 52 . SING CMC HMC yes N 52 . 4602 HEM 53 . SING CMC HMCA no N 53 . 4602 HEM 54 . SING CMC HMCB no N 54 . 4602 HEM 55 . DOUB CAC CBC no N 55 . 4602 HEM 56 . SING CAC HAC no N 56 . 4602 HEM 57 . SING CBC HBC no N 57 . 4602 HEM 58 . SING CBC HBCA no N 58 . 4602 HEM 59 . SING C1D C2D no N 59 . 4602 HEM 60 . DOUB C1D ND yes N 60 . 4602 HEM 61 . DOUB C2D C3D yes N 61 . 4602 HEM 62 . SING C2D CMD yes N 62 . 4602 HEM 63 . SING C3D C4D no N 63 . 4602 HEM 64 . SING C3D CAD yes N 64 . 4602 HEM 65 . SING C4D ND no N 65 . 4602 HEM 66 . SING CMD HMD yes N 66 . 4602 HEM 67 . SING CMD HMDA no N 67 . 4602 HEM 68 . SING CMD HMDB no N 68 . 4602 HEM 69 . SING CAD CBD no N 69 . 4602 HEM 70 . SING CAD HAD no N 70 . 4602 HEM 71 . SING CAD HADA no N 71 . 4602 HEM 72 . SING CBD CGD no N 72 . 4602 HEM 73 . SING CBD HBD no N 73 . 4602 HEM 74 . SING CBD HBDA no N 74 . 4602 HEM 75 . DOUB CGD O1D no N 75 . 4602 HEM 76 . SING CGD O2D no N 76 . 4602 HEM 77 . SING O2A H2A no N 77 . 4602 HEM 78 . SING O2D H2D no N 78 . 4602 HEM 79 . SING FE NA no N 79 . 4602 HEM 80 . SING FE NB no N 80 . 4602 HEM 81 . SING FE NC no N 81 . 4602 HEM 82 . SING FE ND no N 82 . 4602 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4602 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'CYTOCHROME B5' [U-15N] . . 1 $Cyt_B5 . . . 2 3 mM . . . . 4602 1 2 'phosphate buffer' . . . . . . . 1 . . mM . . . . 4602 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4602 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7 . pH 4602 1 temperature 298 . K 4602 1 pressure 1 . atm 4602 1 stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 4602 _Software.ID 1 _Software.Name DYANA _Software.Version '1.5 MODIFIED FOR USING PSEUDOCONTACT SHIFTS AS CONSTRAINTS' _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'STRUCTURE SOLUTION' 4602 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $ref_1 4602 1 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 4602 _Software.ID 2 _Software.Name AMBER _Software.Version 4.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID REFINEMENT 4602 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 4602 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4602 _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 Bruker Avance . 800 . . . 4602 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 4602 _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 NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4602 1 2 '3D 15N-SEPARATED_NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4602 1 3 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4602 1 4 '3D 15N-SEPARATED_TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 4602 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_ref_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_ref_1 _Chem_shift_reference.Entry_ID 4602 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 . . . . . . . . . . . . . . . . . . . . 4602 1 N 15 . . . . . . . . . . . . . . . . . . . . 4602 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4602 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_ref_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4602 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LYS H H 1 8.17 . . 1 . . . . . . . . 4602 1 2 . 1 1 2 2 LYS HA H 1 4.45 . . 1 . . . . . . . . 4602 1 3 . 1 1 2 2 LYS HB2 H 1 2.45 . . 1 . . . . . . . . 4602 1 4 . 1 1 2 2 LYS HB3 H 1 2.45 . . 1 . . . . . . . . 4602 1 5 . 1 1 3 3 ASP HA H 1 4.49 . . 1 . . . . . . . . 4602 1 6 . 1 1 4 4 VAL N N 15 129.3 . . 1 . . . . . . . . 4602 1 7 . 1 1 4 4 VAL H H 1 7.65 . . 1 . . . . . . . . 4602 1 8 . 1 1 4 4 VAL HA H 1 3.70 . . 1 . . . . . . . . 4602 1 9 . 1 1 4 4 VAL HB H 1 1.54 . . 1 . . . . . . . . 4602 1 10 . 1 1 4 4 VAL HG11 H 1 0.63 . . 2 . . . . . . . . 4602 1 11 . 1 1 4 4 VAL HG12 H 1 0.63 . . 2 . . . . . . . . 4602 1 12 . 1 1 4 4 VAL HG13 H 1 0.63 . . 2 . . . . . . . . 4602 1 13 . 1 1 4 4 VAL HG21 H 1 0.26 . . 2 . . . . . . . . 4602 1 14 . 1 1 4 4 VAL HG22 H 1 0.26 . . 2 . . . . . . . . 4602 1 15 . 1 1 4 4 VAL HG23 H 1 0.26 . . 2 . . . . . . . . 4602 1 16 . 1 1 5 5 LYS N N 15 134.3 . . 1 . . . . . . . . 4602 1 17 . 1 1 5 5 LYS H H 1 8.09 . . 1 . . . . . . . . 4602 1 18 . 1 1 5 5 LYS HA H 1 4.03 . . 1 . . . . . . . . 4602 1 19 . 1 1 5 5 LYS HB2 H 1 1.53 . . 1 . . . . . . . . 4602 1 20 . 1 1 5 5 LYS HB3 H 1 1.53 . . 1 . . . . . . . . 4602 1 21 . 1 1 5 5 LYS HG2 H 1 1.04 . . 2 . . . . . . . . 4602 1 22 . 1 1 5 5 LYS HG3 H 1 1.15 . . 2 . . . . . . . . 4602 1 23 . 1 1 5 5 LYS HE2 H 1 2.87 . . 1 . . . . . . . . 4602 1 24 . 1 1 5 5 LYS HE3 H 1 2.87 . . 1 . . . . . . . . 4602 1 25 . 1 1 6 6 TYR N N 15 128.9 . . 1 . . . . . . . . 4602 1 26 . 1 1 6 6 TYR H H 1 8.11 . . 1 . . . . . . . . 4602 1 27 . 1 1 6 6 TYR HA H 1 5.62 . . 1 . . . . . . . . 4602 1 28 . 1 1 6 6 TYR HB2 H 1 2.57 . . 2 . . . . . . . . 4602 1 29 . 1 1 6 6 TYR HB3 H 1 2.78 . . 2 . . . . . . . . 4602 1 30 . 1 1 6 6 TYR HD1 H 1 6.78 . . 1 . . . . . . . . 4602 1 31 . 1 1 6 6 TYR HD2 H 1 6.78 . . 1 . . . . . . . . 4602 1 32 . 1 1 6 6 TYR HE1 H 1 6.55 . . 1 . . . . . . . . 4602 1 33 . 1 1 6 6 TYR HE2 H 1 6.55 . . 1 . . . . . . . . 4602 1 34 . 1 1 7 7 TYR N N 15 125.4 . . 1 . . . . . . . . 4602 1 35 . 1 1 7 7 TYR H H 1 8.58 . . 1 . . . . . . . . 4602 1 36 . 1 1 7 7 TYR HA H 1 5.11 . . 1 . . . . . . . . 4602 1 37 . 1 1 7 7 TYR HB2 H 1 3.09 . . 2 . . . . . . . . 4602 1 38 . 1 1 7 7 TYR HB3 H 1 2.36 . . 2 . . . . . . . . 4602 1 39 . 1 1 7 7 TYR HD1 H 1 6.81 . . 1 . . . . . . . . 4602 1 40 . 1 1 7 7 TYR HD2 H 1 6.81 . . 1 . . . . . . . . 4602 1 41 . 1 1 7 7 TYR HE1 H 1 6.45 . . 1 . . . . . . . . 4602 1 42 . 1 1 7 7 TYR HE2 H 1 6.45 . . 1 . . . . . . . . 4602 1 43 . 1 1 8 8 THR N N 15 122.4 . . 1 . . . . . . . . 4602 1 44 . 1 1 8 8 THR H H 1 9.13 . . 1 . . . . . . . . 4602 1 45 . 1 1 8 8 THR HA H 1 4.52 . . 1 . . . . . . . . 4602 1 46 . 1 1 8 8 THR HB H 1 4.80 . . 1 . . . . . . . . 4602 1 47 . 1 1 8 8 THR HG21 H 1 1.15 . . 1 . . . . . . . . 4602 1 48 . 1 1 8 8 THR HG22 H 1 1.15 . . 1 . . . . . . . . 4602 1 49 . 1 1 8 8 THR HG23 H 1 1.15 . . 1 . . . . . . . . 4602 1 50 . 1 1 9 9 LEU N N 15 130.8 . . 1 . . . . . . . . 4602 1 51 . 1 1 9 9 LEU H H 1 9.67 . . 1 . . . . . . . . 4602 1 52 . 1 1 9 9 LEU HA H 1 3.93 . . 1 . . . . . . . . 4602 1 53 . 1 1 9 9 LEU HB2 H 1 1.60 . . 1 . . . . . . . . 4602 1 54 . 1 1 9 9 LEU HB3 H 1 1.60 . . 1 . . . . . . . . 4602 1 55 . 1 1 9 9 LEU HG H 1 1.53 . . 1 . . . . . . . . 4602 1 56 . 1 1 9 9 LEU HD11 H 1 0.99 . . 2 . . . . . . . . 4602 1 57 . 1 1 9 9 LEU HD12 H 1 0.99 . . 2 . . . . . . . . 4602 1 58 . 1 1 9 9 LEU HD13 H 1 0.99 . . 2 . . . . . . . . 4602 1 59 . 1 1 9 9 LEU HD21 H 1 0.87 . . 2 . . . . . . . . 4602 1 60 . 1 1 9 9 LEU HD22 H 1 0.87 . . 2 . . . . . . . . 4602 1 61 . 1 1 9 9 LEU HD23 H 1 0.87 . . 2 . . . . . . . . 4602 1 62 . 1 1 10 10 GLU N N 15 123.7 . . 1 . . . . . . . . 4602 1 63 . 1 1 10 10 GLU H H 1 8.32 . . 1 . . . . . . . . 4602 1 64 . 1 1 10 10 GLU HA H 1 3.78 . . 1 . . . . . . . . 4602 1 65 . 1 1 10 10 GLU HB2 H 1 1.95 . . 2 . . . . . . . . 4602 1 66 . 1 1 10 10 GLU HB3 H 1 1.79 . . 2 . . . . . . . . 4602 1 67 . 1 1 10 10 GLU HG2 H 1 2.25 . . 2 . . . . . . . . 4602 1 68 . 1 1 10 10 GLU HG3 H 1 2.16 . . 2 . . . . . . . . 4602 1 69 . 1 1 11 11 GLU N N 15 125.7 . . 1 . . . . . . . . 4602 1 70 . 1 1 11 11 GLU H H 1 7.66 . . 1 . . . . . . . . 4602 1 71 . 1 1 11 11 GLU HA H 1 4.04 . . 1 . . . . . . . . 4602 1 72 . 1 1 11 11 GLU HB2 H 1 2.36 . . 2 . . . . . . . . 4602 1 73 . 1 1 11 11 GLU HB3 H 1 2.23 . . 2 . . . . . . . . 4602 1 74 . 1 1 11 11 GLU HG2 H 1 2.68 . . 1 . . . . . . . . 4602 1 75 . 1 1 11 11 GLU HG3 H 1 2.68 . . 1 . . . . . . . . 4602 1 76 . 1 1 12 12 ILE N N 15 128.5 . . 1 . . . . . . . . 4602 1 77 . 1 1 12 12 ILE H H 1 8.45 . . 1 . . . . . . . . 4602 1 78 . 1 1 12 12 ILE HA H 1 3.54 . . 1 . . . . . . . . 4602 1 79 . 1 1 12 12 ILE HB H 1 1.76 . . 1 . . . . . . . . 4602 1 80 . 1 1 12 12 ILE HG21 H 1 1.99 . . 1 . . . . . . . . 4602 1 81 . 1 1 12 12 ILE HG22 H 1 1.99 . . 1 . . . . . . . . 4602 1 82 . 1 1 12 12 ILE HG23 H 1 1.99 . . 1 . . . . . . . . 4602 1 83 . 1 1 12 12 ILE HG12 H 1 0.66 . . 1 . . . . . . . . 4602 1 84 . 1 1 12 12 ILE HG13 H 1 0.66 . . 1 . . . . . . . . 4602 1 85 . 1 1 13 13 LYS N N 15 123.8 . . 1 . . . . . . . . 4602 1 86 . 1 1 13 13 LYS H H 1 7.93 . . 1 . . . . . . . . 4602 1 87 . 1 1 13 13 LYS HA H 1 4.30 . . 1 . . . . . . . . 4602 1 88 . 1 1 13 13 LYS HB2 H 1 2.23 . . 1 . . . . . . . . 4602 1 89 . 1 1 13 13 LYS HB3 H 1 2.23 . . 1 . . . . . . . . 4602 1 90 . 1 1 13 13 LYS HG2 H 1 1.53 . . 1 . . . . . . . . 4602 1 91 . 1 1 13 13 LYS HG3 H 1 1.53 . . 1 . . . . . . . . 4602 1 92 . 1 1 13 13 LYS HD2 H 1 1.77 . . 1 . . . . . . . . 4602 1 93 . 1 1 13 13 LYS HD3 H 1 1.77 . . 1 . . . . . . . . 4602 1 94 . 1 1 13 13 LYS HE2 H 1 3.53 . . 1 . . . . . . . . 4602 1 95 . 1 1 13 13 LYS HE3 H 1 3.53 . . 1 . . . . . . . . 4602 1 96 . 1 1 14 14 LYS N N 15 121.4 . . 1 . . . . . . . . 4602 1 97 . 1 1 14 14 LYS H H 1 7.07 . . 1 . . . . . . . . 4602 1 98 . 1 1 14 14 LYS HA H 1 3.95 . . 1 . . . . . . . . 4602 1 99 . 1 1 14 14 LYS HB2 H 1 1.55 . . 1 . . . . . . . . 4602 1 100 . 1 1 14 14 LYS HB3 H 1 1.55 . . 1 . . . . . . . . 4602 1 101 . 1 1 14 14 LYS HG2 H 1 1.27 . . 1 . . . . . . . . 4602 1 102 . 1 1 14 14 LYS HG3 H 1 1.27 . . 1 . . . . . . . . 4602 1 103 . 1 1 14 14 LYS HD2 H 1 1.39 . . 1 . . . . . . . . 4602 1 104 . 1 1 14 14 LYS HD3 H 1 1.39 . . 1 . . . . . . . . 4602 1 105 . 1 1 14 14 LYS HE2 H 1 2.87 . . 1 . . . . . . . . 4602 1 106 . 1 1 14 14 LYS HE3 H 1 2.87 . . 1 . . . . . . . . 4602 1 107 . 1 1 15 15 HIS H H 1 7.79 . . 1 . . . . . . . . 4602 1 108 . 1 1 15 15 HIS HA H 1 3.95 . . 1 . . . . . . . . 4602 1 109 . 1 1 15 15 HIS HB2 H 1 2.24 . . 2 . . . . . . . . 4602 1 110 . 1 1 15 15 HIS HB3 H 1 1.78 . . 2 . . . . . . . . 4602 1 111 . 1 1 15 15 HIS HD2 H 1 6.81 . . 1 . . . . . . . . 4602 1 112 . 1 1 16 16 ASN N N 15 125.3 . . 1 . . . . . . . . 4602 1 113 . 1 1 16 16 ASN H H 1 7.43 . . 1 . . . . . . . . 4602 1 114 . 1 1 16 16 ASN HA H 1 4.65 . . 1 . . . . . . . . 4602 1 115 . 1 1 16 16 ASN HB2 H 1 2.23 . . 2 . . . . . . . . 4602 1 116 . 1 1 16 16 ASN HB3 H 1 2.93 . . 2 . . . . . . . . 4602 1 117 . 1 1 17 17 HIS N N 15 124.3 . . 1 . . . . . . . . 4602 1 118 . 1 1 17 17 HIS H H 1 7.49 . . 1 . . . . . . . . 4602 1 119 . 1 1 17 17 HIS HA H 1 5.09 . . 1 . . . . . . . . 4602 1 120 . 1 1 17 17 HIS HB2 H 1 3.28 . . 2 . . . . . . . . 4602 1 121 . 1 1 17 17 HIS HB3 H 1 2.92 . . 2 . . . . . . . . 4602 1 122 . 1 1 17 17 HIS HD2 H 1 7.22 . . 1 . . . . . . . . 4602 1 123 . 1 1 19 19 LYS N N 15 125.3 . . 1 . . . . . . . . 4602 1 124 . 1 1 19 19 LYS H H 1 8.37 . . 1 . . . . . . . . 4602 1 125 . 1 1 19 19 LYS HA H 1 4.52 . . 1 . . . . . . . . 4602 1 126 . 1 1 19 19 LYS HB2 H 1 2.13 . . 2 . . . . . . . . 4602 1 127 . 1 1 19 19 LYS HB3 H 1 1.88 . . 2 . . . . . . . . 4602 1 128 . 1 1 19 19 LYS HG2 H 1 1.63 . . 1 . . . . . . . . 4602 1 129 . 1 1 19 19 LYS HD2 H 1 1.51 . . 1 . . . . . . . . 4602 1 130 . 1 1 19 19 LYS HD3 H 1 1.51 . . 1 . . . . . . . . 4602 1 131 . 1 1 20 20 SER N N 15 122.6 . . 1 . . . . . . . . 4602 1 132 . 1 1 20 20 SER H H 1 7.03 . . 1 . . . . . . . . 4602 1 133 . 1 1 20 20 SER HA H 1 4.69 . . 1 . . . . . . . . 4602 1 134 . 1 1 20 20 SER HB2 H 1 3.87 . . 2 . . . . . . . . 4602 1 135 . 1 1 20 20 SER HB3 H 1 3.23 . . 2 . . . . . . . . 4602 1 136 . 1 1 21 21 THR N N 15 132.2 . . 1 . . . . . . . . 4602 1 137 . 1 1 21 21 THR H H 1 8.86 . . 1 . . . . . . . . 4602 1 138 . 1 1 21 21 THR HA H 1 4.23 . . 1 . . . . . . . . 4602 1 139 . 1 1 21 21 THR HB H 1 3.60 . . 1 . . . . . . . . 4602 1 140 . 1 1 21 21 THR HG21 H 1 0.75 . . 1 . . . . . . . . 4602 1 141 . 1 1 21 21 THR HG22 H 1 0.75 . . 1 . . . . . . . . 4602 1 142 . 1 1 21 21 THR HG23 H 1 0.75 . . 1 . . . . . . . . 4602 1 143 . 1 1 22 22 TRP N N 15 134.3 . . 1 . . . . . . . . 4602 1 144 . 1 1 22 22 TRP H H 1 8.79 . . 1 . . . . . . . . 4602 1 145 . 1 1 22 22 TRP HA H 1 6.10 . . 1 . . . . . . . . 4602 1 146 . 1 1 22 22 TRP HB2 H 1 2.92 . . 1 . . . . . . . . 4602 1 147 . 1 1 22 22 TRP HB3 H 1 2.66 . . 1 . . . . . . . . 4602 1 148 . 1 1 22 22 TRP HD1 H 1 6.75 . . 1 . . . . . . . . 4602 1 149 . 1 1 22 22 TRP HE3 H 1 6.51 . . 1 . . . . . . . . 4602 1 150 . 1 1 22 22 TRP HE1 H 1 8.66 . . 1 . . . . . . . . 4602 1 151 . 1 1 22 22 TRP HZ2 H 1 6.58 . . 1 . . . . . . . . 4602 1 152 . 1 1 22 22 TRP HZ3 H 1 5.69 . . 1 . . . . . . . . 4602 1 153 . 1 1 22 22 TRP HH2 H 1 6.30 . . 1 . . . . . . . . 4602 1 154 . 1 1 23 23 LEU N N 15 123.4 . . 1 . . . . . . . . 4602 1 155 . 1 1 23 23 LEU H H 1 8.41 . . 1 . . . . . . . . 4602 1 156 . 1 1 23 23 LEU HA H 1 4.40 . . 1 . . . . . . . . 4602 1 157 . 1 1 23 23 LEU HB2 H 1 1.10 . . 1 . . . . . . . . 4602 1 158 . 1 1 23 23 LEU HB3 H 1 1.10 . . 1 . . . . . . . . 4602 1 159 . 1 1 23 23 LEU HG H 1 0.67 . . 1 . . . . . . . . 4602 1 160 . 1 1 23 23 LEU HD11 H 1 -0.64 . . 2 . . . . . . . . 4602 1 161 . 1 1 23 23 LEU HD12 H 1 -0.64 . . 2 . . . . . . . . 4602 1 162 . 1 1 23 23 LEU HD13 H 1 -0.64 . . 2 . . . . . . . . 4602 1 163 . 1 1 23 23 LEU HD21 H 1 -0.80 . . 2 . . . . . . . . 4602 1 164 . 1 1 23 23 LEU HD22 H 1 -0.80 . . 2 . . . . . . . . 4602 1 165 . 1 1 23 23 LEU HD23 H 1 -0.80 . . 2 . . . . . . . . 4602 1 166 . 1 1 24 24 ILE N N 15 128.1 . . 1 . . . . . . . . 4602 1 167 . 1 1 24 24 ILE H H 1 7.98 . . 1 . . . . . . . . 4602 1 168 . 1 1 24 24 ILE HA H 1 4.93 . . 1 . . . . . . . . 4602 1 169 . 1 1 24 24 ILE HB H 1 1.31 . . 2 . . . . . . . . 4602 1 170 . 1 1 24 24 ILE HG21 H 1 1.20 . . 1 . . . . . . . . 4602 1 171 . 1 1 24 24 ILE HG22 H 1 1.20 . . 1 . . . . . . . . 4602 1 172 . 1 1 24 24 ILE HG23 H 1 1.20 . . 1 . . . . . . . . 4602 1 173 . 1 1 24 24 ILE HG12 H 1 0.61 . . 1 . . . . . . . . 4602 1 174 . 1 1 24 24 ILE HG13 H 1 0.46 . . 2 . . . . . . . . 4602 1 175 . 1 1 25 25 LEU N N 15 128.9 . . 1 . . . . . . . . 4602 1 176 . 1 1 25 25 LEU H H 1 8.30 . . 1 . . . . . . . . 4602 1 177 . 1 1 25 25 LEU HA H 1 4.35 . . 1 . . . . . . . . 4602 1 178 . 1 1 25 25 LEU HB2 H 1 1.24 . . 2 . . . . . . . . 4602 1 179 . 1 1 25 25 LEU HB3 H 1 0.09 . . 2 . . . . . . . . 4602 1 180 . 1 1 25 25 LEU HG H 1 -0.22 . . 1 . . . . . . . . 4602 1 181 . 1 1 25 25 LEU HD11 H 1 -2.17 . . 2 . . . . . . . . 4602 1 182 . 1 1 25 25 LEU HD12 H 1 -2.17 . . 2 . . . . . . . . 4602 1 183 . 1 1 25 25 LEU HD13 H 1 -2.17 . . 2 . . . . . . . . 4602 1 184 . 1 1 25 25 LEU HD21 H 1 -0.90 . . 2 . . . . . . . . 4602 1 185 . 1 1 25 25 LEU HD22 H 1 -0.90 . . 2 . . . . . . . . 4602 1 186 . 1 1 25 25 LEU HD23 H 1 -0.90 . . 2 . . . . . . . . 4602 1 187 . 1 1 26 26 HIS N N 15 132.4 . . 1 . . . . . . . . 4602 1 188 . 1 1 26 26 HIS H H 1 9.29 . . 1 . . . . . . . . 4602 1 189 . 1 1 26 26 HIS HA H 1 3.80 . . 1 . . . . . . . . 4602 1 190 . 1 1 26 26 HIS HB2 H 1 3.12 . . 1 . . . . . . . . 4602 1 191 . 1 1 26 26 HIS HB3 H 1 3.12 . . 1 . . . . . . . . 4602 1 192 . 1 1 26 26 HIS HD2 H 1 7.08 . . 1 . . . . . . . . 4602 1 193 . 1 1 27 27 HIS N N 15 115.6 . . 1 . . . . . . . . 4602 1 194 . 1 1 27 27 HIS H H 1 8.58 . . 1 . . . . . . . . 4602 1 195 . 1 1 27 27 HIS HA H 1 3.81 . . 1 . . . . . . . . 4602 1 196 . 1 1 27 27 HIS HB2 H 1 3.62 . . 2 . . . . . . . . 4602 1 197 . 1 1 27 27 HIS HB3 H 1 3.17 . . 2 . . . . . . . . 4602 1 198 . 1 1 27 27 HIS HD2 H 1 7.07 . . 1 . . . . . . . . 4602 1 199 . 1 1 27 27 HIS HE1 H 1 7.93 . . 1 . . . . . . . . 4602 1 200 . 1 1 28 28 LYS N N 15 129.3 . . 1 . . . . . . . . 4602 1 201 . 1 1 28 28 LYS H H 1 8.21 . . 1 . . . . . . . . 4602 1 202 . 1 1 28 28 LYS HA H 1 4.71 . . 1 . . . . . . . . 4602 1 203 . 1 1 28 28 LYS HB2 H 1 2.06 . . 1 . . . . . . . . 4602 1 204 . 1 1 28 28 LYS HB3 H 1 2.06 . . 1 . . . . . . . . 4602 1 205 . 1 1 28 28 LYS HG2 H 1 1.30 . . 1 . . . . . . . . 4602 1 206 . 1 1 28 28 LYS HG3 H 1 1.30 . . 1 . . . . . . . . 4602 1 207 . 1 1 28 28 LYS HD2 H 1 1.85 . . 1 . . . . . . . . 4602 1 208 . 1 1 28 28 LYS HD3 H 1 1.85 . . 1 . . . . . . . . 4602 1 209 . 1 1 29 29 VAL N N 15 128.1 . . 1 . . . . . . . . 4602 1 210 . 1 1 29 29 VAL H H 1 8.21 . . 1 . . . . . . . . 4602 1 211 . 1 1 29 29 VAL HA H 1 4.01 . . 1 . . . . . . . . 4602 1 212 . 1 1 29 29 VAL HB H 1 0.97 . . 1 . . . . . . . . 4602 1 213 . 1 1 29 29 VAL HG11 H 1 -0.01 . . 2 . . . . . . . . 4602 1 214 . 1 1 29 29 VAL HG12 H 1 -0.01 . . 2 . . . . . . . . 4602 1 215 . 1 1 29 29 VAL HG13 H 1 -0.01 . . 2 . . . . . . . . 4602 1 216 . 1 1 29 29 VAL HG21 H 1 0.50 . . 2 . . . . . . . . 4602 1 217 . 1 1 29 29 VAL HG22 H 1 0.50 . . 2 . . . . . . . . 4602 1 218 . 1 1 29 29 VAL HG23 H 1 0.50 . . 2 . . . . . . . . 4602 1 219 . 1 1 30 30 TYR N N 15 134.0 . . 1 . . . . . . . . 4602 1 220 . 1 1 30 30 TYR H H 1 8.79 . . 1 . . . . . . . . 4602 1 221 . 1 1 30 30 TYR HA H 1 4.35 . . 1 . . . . . . . . 4602 1 222 . 1 1 30 30 TYR HB2 H 1 1.99 . . 2 . . . . . . . . 4602 1 223 . 1 1 30 30 TYR HB3 H 1 1.78 . . 2 . . . . . . . . 4602 1 224 . 1 1 30 30 TYR HD1 H 1 6.53 . . 1 . . . . . . . . 4602 1 225 . 1 1 30 30 TYR HD2 H 1 6.53 . . 1 . . . . . . . . 4602 1 226 . 1 1 30 30 TYR HE1 H 1 6.40 . . 1 . . . . . . . . 4602 1 227 . 1 1 30 30 TYR HE2 H 1 6.40 . . 1 . . . . . . . . 4602 1 228 . 1 1 31 31 ASP H H 1 8.11 . . 1 . . . . . . . . 4602 1 229 . 1 1 31 31 ASP HA H 1 4.94 . . 1 . . . . . . . . 4602 1 230 . 1 1 31 31 ASP HB2 H 1 2.88 . . 2 . . . . . . . . 4602 1 231 . 1 1 31 31 ASP HB3 H 1 1.76 . . 2 . . . . . . . . 4602 1 232 . 1 1 32 32 LEU N N 15 129.0 . . 1 . . . . . . . . 4602 1 233 . 1 1 32 32 LEU H H 1 8.34 . . 1 . . . . . . . . 4602 1 234 . 1 1 32 32 LEU HA H 1 4.22 . . 1 . . . . . . . . 4602 1 235 . 1 1 32 32 LEU HB2 H 1 1.63 . . 2 . . . . . . . . 4602 1 236 . 1 1 32 32 LEU HB3 H 1 0.99 . . 2 . . . . . . . . 4602 1 237 . 1 1 32 32 LEU HD11 H 1 0.87 . . 1 . . . . . . . . 4602 1 238 . 1 1 32 32 LEU HD12 H 1 0.87 . . 1 . . . . . . . . 4602 1 239 . 1 1 32 32 LEU HD13 H 1 0.87 . . 1 . . . . . . . . 4602 1 240 . 1 1 32 32 LEU HD21 H 1 0.87 . . 1 . . . . . . . . 4602 1 241 . 1 1 32 32 LEU HD22 H 1 0.87 . . 1 . . . . . . . . 4602 1 242 . 1 1 32 32 LEU HD23 H 1 0.87 . . 1 . . . . . . . . 4602 1 243 . 1 1 33 33 THR N N 15 126.4 . . 1 . . . . . . . . 4602 1 244 . 1 1 33 33 THR H H 1 8.64 . . 1 . . . . . . . . 4602 1 245 . 1 1 33 33 THR HA H 1 3.66 . . 1 . . . . . . . . 4602 1 246 . 1 1 33 33 THR HB H 1 4.29 . . 1 . . . . . . . . 4602 1 247 . 1 1 33 33 THR HG21 H 1 1.30 . . 1 . . . . . . . . 4602 1 248 . 1 1 33 33 THR HG22 H 1 1.30 . . 1 . . . . . . . . 4602 1 249 . 1 1 33 33 THR HG23 H 1 1.30 . . 1 . . . . . . . . 4602 1 250 . 1 1 34 34 LYS N N 15 124.2 . . 1 . . . . . . . . 4602 1 251 . 1 1 34 34 LYS H H 1 8.88 . . 1 . . . . . . . . 4602 1 252 . 1 1 34 34 LYS HA H 1 4.55 . . 1 . . . . . . . . 4602 1 253 . 1 1 34 34 LYS HB2 H 1 2.18 . . 2 . . . . . . . . 4602 1 254 . 1 1 34 34 LYS HB3 H 1 1.97 . . 2 . . . . . . . . 4602 1 255 . 1 1 34 34 LYS HG2 H 1 1.66 . . 1 . . . . . . . . 4602 1 256 . 1 1 34 34 LYS HG3 H 1 1.66 . . 1 . . . . . . . . 4602 1 257 . 1 1 34 34 LYS HD2 H 1 1.86 . . 1 . . . . . . . . 4602 1 258 . 1 1 34 34 LYS HD3 H 1 1.86 . . 1 . . . . . . . . 4602 1 259 . 1 1 35 35 PHE N N 15 127.3 . . 1 . . . . . . . . 4602 1 260 . 1 1 35 35 PHE H H 1 8.10 . . 1 . . . . . . . . 4602 1 261 . 1 1 35 35 PHE HA H 1 5.16 . . 1 . . . . . . . . 4602 1 262 . 1 1 35 35 PHE HB2 H 1 2.86 . . 2 . . . . . . . . 4602 1 263 . 1 1 35 35 PHE HB3 H 1 2.55 . . 2 . . . . . . . . 4602 1 264 . 1 1 35 35 PHE HD1 H 1 7.58 . . 1 . . . . . . . . 4602 1 265 . 1 1 35 35 PHE HD2 H 1 7.58 . . 1 . . . . . . . . 4602 1 266 . 1 1 35 35 PHE HE1 H 1 8.34 . . 1 . . . . . . . . 4602 1 267 . 1 1 35 35 PHE HE2 H 1 8.34 . . 1 . . . . . . . . 4602 1 268 . 1 1 35 35 PHE HZ H 1 8.34 . . 1 . . . . . . . . 4602 1 269 . 1 1 36 36 LEU N N 15 126.7 . . 1 . . . . . . . . 4602 1 270 . 1 1 36 36 LEU H H 1 7.87 . . 1 . . . . . . . . 4602 1 271 . 1 1 36 36 LEU HA H 1 4.86 . . 1 . . . . . . . . 4602 1 272 . 1 1 36 36 LEU HB2 H 1 2.47 . . 2 . . . . . . . . 4602 1 273 . 1 1 36 36 LEU HB3 H 1 2.39 . . 2 . . . . . . . . 4602 1 274 . 1 1 36 36 LEU HG H 1 2.12 . . 1 . . . . . . . . 4602 1 275 . 1 1 36 36 LEU HD11 H 1 1.28 . . 2 . . . . . . . . 4602 1 276 . 1 1 36 36 LEU HD12 H 1 1.28 . . 2 . . . . . . . . 4602 1 277 . 1 1 36 36 LEU HD13 H 1 1.28 . . 2 . . . . . . . . 4602 1 278 . 1 1 36 36 LEU HD21 H 1 1.19 . . 2 . . . . . . . . 4602 1 279 . 1 1 36 36 LEU HD22 H 1 1.19 . . 2 . . . . . . . . 4602 1 280 . 1 1 36 36 LEU HD23 H 1 1.19 . . 2 . . . . . . . . 4602 1 281 . 1 1 37 37 GLU N N 15 119.5 . . 1 . . . . . . . . 4602 1 282 . 1 1 37 37 GLU H H 1 8.58 . . 1 . . . . . . . . 4602 1 283 . 1 1 37 37 GLU HA H 1 4.94 . . 1 . . . . . . . . 4602 1 284 . 1 1 37 37 GLU HB2 H 1 2.54 . . 2 . . . . . . . . 4602 1 285 . 1 1 37 37 GLU HB3 H 1 2.38 . . 2 . . . . . . . . 4602 1 286 . 1 1 37 37 GLU HG2 H 1 2.67 . . 1 . . . . . . . . 4602 1 287 . 1 1 37 37 GLU HG3 H 1 2.67 . . 1 . . . . . . . . 4602 1 288 . 1 1 38 38 GLU H H 1 8.34 . . 1 . . . . . . . . 4602 1 289 . 1 1 38 38 GLU HA H 1 4.93 . . 1 . . . . . . . . 4602 1 290 . 1 1 38 38 GLU HB2 H 1 2.49 . . 2 . . . . . . . . 4602 1 291 . 1 1 38 38 GLU HB3 H 1 2.41 . . 2 . . . . . . . . 4602 1 292 . 1 1 38 38 GLU HG2 H 1 2.65 . . 1 . . . . . . . . 4602 1 293 . 1 1 38 38 GLU HG3 H 1 2.57 . . 1 . . . . . . . . 4602 1 294 . 1 1 39 39 HIS H H 1 9.06 . . 1 . . . . . . . . 4602 1 295 . 1 1 39 39 HIS HA H 1 6.81 . . 1 . . . . . . . . 4602 1 296 . 1 1 39 39 HIS HB2 H 1 16.61 . . 1 . . . . . . . . 4602 1 297 . 1 1 39 39 HIS HB3 H 1 7.42 . . 1 . . . . . . . . 4602 1 298 . 1 1 39 39 HIS HD1 H 1 13.1 . . 1 . . . . . . . . 4602 1 299 . 1 1 40 40 PRO HA H 1 4.06 . . 1 . . . . . . . . 4602 1 300 . 1 1 40 40 PRO HB2 H 1 0.61 . . 2 . . . . . . . . 4602 1 301 . 1 1 40 40 PRO HB3 H 1 -3.41 . . 2 . . . . . . . . 4602 1 302 . 1 1 40 40 PRO HG2 H 1 1.20 . . 2 . . . . . . . . 4602 1 303 . 1 1 40 40 PRO HG3 H 1 -0.62 . . 2 . . . . . . . . 4602 1 304 . 1 1 41 41 GLY HA2 H 1 6.15 . . 1 . . . . . . . . 4602 1 305 . 1 1 41 41 GLY HA3 H 1 6.15 . . 1 . . . . . . . . 4602 1 306 . 1 1 42 42 GLY N N 15 119.9 . . 1 . . . . . . . . 4602 1 307 . 1 1 42 42 GLY H H 1 6.59 . . 1 . . . . . . . . 4602 1 308 . 1 1 42 42 GLY HA2 H 1 6.14 . . 9 . . . . . . . . 4602 1 309 . 1 1 42 42 GLY HA3 H 1 5.80 . . 9 . . . . . . . . 4602 1 310 . 1 1 43 43 GLU N N 15 128.4 . . 1 . . . . . . . . 4602 1 311 . 1 1 43 43 GLU H H 1 10.04 . . 1 . . . . . . . . 4602 1 312 . 1 1 43 43 GLU HA H 1 5.93 . . 1 . . . . . . . . 4602 1 313 . 1 1 43 43 GLU HB2 H 1 2.94 . . 2 . . . . . . . . 4602 1 314 . 1 1 43 43 GLU HB3 H 1 2.82 . . 2 . . . . . . . . 4602 1 315 . 1 1 44 44 GLU N N 15 131.3 . . 1 . . . . . . . . 4602 1 316 . 1 1 44 44 GLU H H 1 9.60 . . 1 . . . . . . . . 4602 1 317 . 1 1 44 44 GLU HA H 1 4.25 . . 1 . . . . . . . . 4602 1 318 . 1 1 44 44 GLU HB2 H 1 2.53 . . 2 . . . . . . . . 4602 1 319 . 1 1 44 44 GLU HB3 H 1 2.37 . . 2 . . . . . . . . 4602 1 320 . 1 1 44 44 GLU HG2 H 1 2.64 . . 9 . . . . . . . . 4602 1 321 . 1 1 44 44 GLU HG3 H 1 2.64 . . 9 . . . . . . . . 4602 1 322 . 1 1 45 45 VAL N N 15 119.5 . . 1 . . . . . . . . 4602 1 323 . 1 1 45 45 VAL H H 1 9.41 . . 1 . . . . . . . . 4602 1 324 . 1 1 45 45 VAL HA H 1 4.04 . . 1 . . . . . . . . 4602 1 325 . 1 1 45 45 VAL HB H 1 2.16 . . 1 . . . . . . . . 4602 1 326 . 1 1 45 45 VAL HG11 H 1 1.56 . . 2 . . . . . . . . 4602 1 327 . 1 1 45 45 VAL HG12 H 1 1.56 . . 2 . . . . . . . . 4602 1 328 . 1 1 45 45 VAL HG13 H 1 1.56 . . 2 . . . . . . . . 4602 1 329 . 1 1 45 45 VAL HG21 H 1 1.51 . . 2 . . . . . . . . 4602 1 330 . 1 1 45 45 VAL HG22 H 1 1.51 . . 2 . . . . . . . . 4602 1 331 . 1 1 45 45 VAL HG23 H 1 1.51 . . 2 . . . . . . . . 4602 1 332 . 1 1 46 46 LEU N N 15 123.4 . . 1 . . . . . . . . 4602 1 333 . 1 1 46 46 LEU H H 1 7.37 . . 1 . . . . . . . . 4602 1 334 . 1 1 46 46 LEU HA H 1 3.05 . . 1 . . . . . . . . 4602 1 335 . 1 1 46 46 LEU HB2 H 1 2.74 . . 1 . . . . . . . . 4602 1 336 . 1 1 46 46 LEU HB3 H 1 2.74 . . 1 . . . . . . . . 4602 1 337 . 1 1 46 46 LEU HG H 1 2.47 . . 1 . . . . . . . . 4602 1 338 . 1 1 46 46 LEU HD11 H 1 0.75 . . 2 . . . . . . . . 4602 1 339 . 1 1 46 46 LEU HD12 H 1 0.75 . . 2 . . . . . . . . 4602 1 340 . 1 1 46 46 LEU HD13 H 1 0.75 . . 2 . . . . . . . . 4602 1 341 . 1 1 46 46 LEU HD21 H 1 0.54 . . 2 . . . . . . . . 4602 1 342 . 1 1 46 46 LEU HD22 H 1 0.54 . . 2 . . . . . . . . 4602 1 343 . 1 1 46 46 LEU HD23 H 1 0.54 . . 2 . . . . . . . . 4602 1 344 . 1 1 47 47 ARG N N 15 126.0 . . 1 . . . . . . . . 4602 1 345 . 1 1 47 47 ARG H H 1 8.50 . . 1 . . . . . . . . 4602 1 346 . 1 1 47 47 ARG HA H 1 3.83 . . 1 . . . . . . . . 4602 1 347 . 1 1 47 47 ARG HB2 H 1 2.05 . . 1 . . . . . . . . 4602 1 348 . 1 1 47 47 ARG HB3 H 1 2.05 . . 1 . . . . . . . . 4602 1 349 . 1 1 47 47 ARG HD2 H 1 3.36 . . 1 . . . . . . . . 4602 1 350 . 1 1 47 47 ARG HD3 H 1 3.36 . . 1 . . . . . . . . 4602 1 351 . 1 1 48 48 GLU N N 15 123.8 . . 1 . . . . . . . . 4602 1 352 . 1 1 48 48 GLU H H 1 8.14 . . 1 . . . . . . . . 4602 1 353 . 1 1 48 48 GLU HA H 1 3.93 . . 1 . . . . . . . . 4602 1 354 . 1 1 48 48 GLU HB2 H 1 1.96 . . 2 . . . . . . . . 4602 1 355 . 1 1 48 48 GLU HB3 H 1 1.86 . . 2 . . . . . . . . 4602 1 356 . 1 1 48 48 GLU HG2 H 1 2.38 . . 2 . . . . . . . . 4602 1 357 . 1 1 48 48 GLU HG3 H 1 2.24 . . 2 . . . . . . . . 4602 1 358 . 1 1 49 49 GLN N N 15 119.9 . . 1 . . . . . . . . 4602 1 359 . 1 1 49 49 GLN H H 1 6.59 . . 1 . . . . . . . . 4602 1 360 . 1 1 49 49 GLN HA H 1 4.09 . . 1 . . . . . . . . 4602 1 361 . 1 1 49 49 GLN HB2 H 1 1.26 . . 2 . . . . . . . . 4602 1 362 . 1 1 49 49 GLN HB3 H 1 0.75 . . 2 . . . . . . . . 4602 1 363 . 1 1 49 49 GLN HG2 H 1 1.95 . . 2 . . . . . . . . 4602 1 364 . 1 1 49 49 GLN HG3 H 1 1.70 . . 2 . . . . . . . . 4602 1 365 . 1 1 50 50 ALA N N 15 128.3 . . 1 . . . . . . . . 4602 1 366 . 1 1 50 50 ALA H H 1 6.87 . . 1 . . . . . . . . 4602 1 367 . 1 1 50 50 ALA HA H 1 3.67 . . 1 . . . . . . . . 4602 1 368 . 1 1 50 50 ALA HB1 H 1 1.36 . . 1 . . . . . . . . 4602 1 369 . 1 1 50 50 ALA HB2 H 1 1.36 . . 1 . . . . . . . . 4602 1 370 . 1 1 50 50 ALA HB3 H 1 1.36 . . 1 . . . . . . . . 4602 1 371 . 1 1 51 51 GLY N N 15 118.5 . . 1 . . . . . . . . 4602 1 372 . 1 1 51 51 GLY H H 1 9.34 . . 1 . . . . . . . . 4602 1 373 . 1 1 51 51 GLY HA2 H 1 3.84 . . 9 . . . . . . . . 4602 1 374 . 1 1 51 51 GLY HA3 H 1 3.52 . . 9 . . . . . . . . 4602 1 375 . 1 1 52 52 GLY N N 15 112.3 . . 1 . . . . . . . . 4602 1 376 . 1 1 52 52 GLY H H 1 7.35 . . 1 . . . . . . . . 4602 1 377 . 1 1 52 52 GLY HA2 H 1 4.15 . . 9 . . . . . . . . 4602 1 378 . 1 1 52 52 GLY HA3 H 1 3.50 . . 9 . . . . . . . . 4602 1 379 . 1 1 53 53 ASP N N 15 124.6 . . 1 . . . . . . . . 4602 1 380 . 1 1 53 53 ASP H H 1 8.27 . . 1 . . . . . . . . 4602 1 381 . 1 1 53 53 ASP HA H 1 4.70 . . 1 . . . . . . . . 4602 1 382 . 1 1 53 53 ASP HB2 H 1 2.65 . . 2 . . . . . . . . 4602 1 383 . 1 1 53 53 ASP HB3 H 1 2.17 . . 2 . . . . . . . . 4602 1 384 . 1 1 54 54 ALA N N 15 136.3 . . 1 . . . . . . . . 4602 1 385 . 1 1 54 54 ALA H H 1 8.21 . . 1 . . . . . . . . 4602 1 386 . 1 1 54 54 ALA HA H 1 4.35 . . 1 . . . . . . . . 4602 1 387 . 1 1 54 54 ALA HB1 H 1 0.01 . . 1 . . . . . . . . 4602 1 388 . 1 1 54 54 ALA HB2 H 1 0.01 . . 1 . . . . . . . . 4602 1 389 . 1 1 54 54 ALA HB3 H 1 0.01 . . 1 . . . . . . . . 4602 1 390 . 1 1 55 55 THR N N 15 124.6 . . 1 . . . . . . . . 4602 1 391 . 1 1 55 55 THR H H 1 7.83 . . 1 . . . . . . . . 4602 1 392 . 1 1 55 55 THR HA H 1 2.85 . . 1 . . . . . . . . 4602 1 393 . 1 1 55 55 THR HB H 1 3.82 . . 1 . . . . . . . . 4602 1 394 . 1 1 55 55 THR HG21 H 1 0.38 . . 1 . . . . . . . . 4602 1 395 . 1 1 55 55 THR HG22 H 1 0.38 . . 1 . . . . . . . . 4602 1 396 . 1 1 55 55 THR HG23 H 1 0.38 . . 1 . . . . . . . . 4602 1 397 . 1 1 56 56 GLU N N 15 126.3 . . 1 . . . . . . . . 4602 1 398 . 1 1 56 56 GLU H H 1 8.50 . . 1 . . . . . . . . 4602 1 399 . 1 1 56 56 GLU HA H 1 3.90 . . 1 . . . . . . . . 4602 1 400 . 1 1 56 56 GLU HB2 H 1 2.15 . . 2 . . . . . . . . 4602 1 401 . 1 1 56 56 GLU HB3 H 1 2.10 . . 2 . . . . . . . . 4602 1 402 . 1 1 56 56 GLU HG2 H 1 1.87 . . 2 . . . . . . . . 4602 1 403 . 1 1 56 56 GLU HG3 H 1 1.80 . . 2 . . . . . . . . 4602 1 404 . 1 1 57 57 ASN N N 15 123.5 . . 1 . . . . . . . . 4602 1 405 . 1 1 57 57 ASN H H 1 7.65 . . 1 . . . . . . . . 4602 1 406 . 1 1 57 57 ASN HA H 1 4.22 . . 1 . . . . . . . . 4602 1 407 . 1 1 57 57 ASN HB2 H 1 2.03 . . 2 . . . . . . . . 4602 1 408 . 1 1 57 57 ASN HB3 H 1 1.61 . . 2 . . . . . . . . 4602 1 409 . 1 1 57 57 ASN HD21 H 1 6.68 . . 9 . . . . . . . . 4602 1 410 . 1 1 57 57 ASN HD22 H 1 7.40 . . 9 . . . . . . . . 4602 1 411 . 1 1 58 58 PHE H H 1 7.90 . . 1 . . . . . . . . 4602 1 412 . 1 1 58 58 PHE HA H 1 3.19 . . 1 . . . . . . . . 4602 1 413 . 1 1 58 58 PHE HB2 H 1 2.79 . . 2 . . . . . . . . 4602 1 414 . 1 1 58 58 PHE HB3 H 1 0.75 . . 2 . . . . . . . . 4602 1 415 . 1 1 59 59 GLU N N 15 127.2 . . 2 . . . . . . . . 4602 1 416 . 1 1 59 59 GLU H H 1 8.76 . . 1 . . . . . . . . 4602 1 417 . 1 1 59 59 GLU HA H 1 5.48 . . 1 . . . . . . . . 4602 1 418 . 1 1 59 59 GLU HB2 H 1 2.78 . . 2 . . . . . . . . 4602 1 419 . 1 1 59 59 GLU HB3 H 1 2.40 . . 2 . . . . . . . . 4602 1 420 . 1 1 59 59 GLU HG2 H 1 3.14 . . 9 . . . . . . . . 4602 1 421 . 1 1 59 59 GLU HG3 H 1 3.04 . . 9 . . . . . . . . 4602 1 422 . 1 1 60 60 ASP N N 15 128.9 . . 1 . . . . . . . . 4602 1 423 . 1 1 60 60 ASP H H 1 8.93 . . 1 . . . . . . . . 4602 1 424 . 1 1 60 60 ASP HA H 1 4.85 . . 1 . . . . . . . . 4602 1 425 . 1 1 60 60 ASP HB2 H 1 2.98 . . 2 . . . . . . . . 4602 1 426 . 1 1 60 60 ASP HB3 H 1 2.85 . . 2 . . . . . . . . 4602 1 427 . 1 1 61 61 VAL N N 15 123.4 . . 1 . . . . . . . . 4602 1 428 . 1 1 61 61 VAL H H 1 8.18 . . 1 . . . . . . . . 4602 1 429 . 1 1 61 61 VAL HA H 1 4.46 . . 1 . . . . . . . . 4602 1 430 . 1 1 61 61 VAL HB H 1 2.62 . . 1 . . . . . . . . 4602 1 431 . 1 1 61 61 VAL HG21 H 1 1.97 . . 1 . . . . . . . . 4602 1 432 . 1 1 61 61 VAL HG22 H 1 1.97 . . 1 . . . . . . . . 4602 1 433 . 1 1 61 61 VAL HG23 H 1 1.97 . . 1 . . . . . . . . 4602 1 434 . 1 1 62 62 GLY N N 15 116.4 . . 1 . . . . . . . . 4602 1 435 . 1 1 62 62 GLY H H 1 9.06 . . 1 . . . . . . . . 4602 1 436 . 1 1 62 62 GLY HA2 H 1 5.21 . . 9 . . . . . . . . 4602 1 437 . 1 1 62 62 GLY HA3 H 1 4.93 . . 9 . . . . . . . . 4602 1 438 . 1 1 63 63 HIS H H 1 11.45 . . 1 . . . . . . . . 4602 1 439 . 1 1 63 63 HIS HA H 1 7.54 . . 1 . . . . . . . . 4602 1 440 . 1 1 63 63 HIS HB2 H 1 10.45 . . 2 . . . . . . . . 4602 1 441 . 1 1 63 63 HIS HB3 H 1 10.01 . . 2 . . . . . . . . 4602 1 442 . 1 1 63 63 HIS HD2 H 1 13 . . 1 . . . . . . . . 4602 1 443 . 1 1 63 63 HIS HE1 H 1 -14.0 . . 1 . . . . . . . . 4602 1 444 . 1 1 64 64 SER H H 1 11.80 . . 1 . . . . . . . . 4602 1 445 . 1 1 64 64 SER HA H 1 4.98 . . 1 . . . . . . . . 4602 1 446 . 1 1 64 64 SER HB2 H 1 4.52 . . 2 . . . . . . . . 4602 1 447 . 1 1 64 64 SER HB3 H 1 4.21 . . 2 . . . . . . . . 4602 1 448 . 1 1 65 65 THR N N 15 124.2 . . 1 . . . . . . . . 4602 1 449 . 1 1 65 65 THR H H 1 9.37 . . 1 . . . . . . . . 4602 1 450 . 1 1 65 65 THR HA H 1 4.79 . . 1 . . . . . . . . 4602 1 451 . 1 1 65 65 THR HB H 1 1.57 . . 1 . . . . . . . . 4602 1 452 . 1 1 66 66 ASP N N 15 129.3 . . 1 . . . . . . . . 4602 1 453 . 1 1 66 66 ASP H H 1 8.38 . . 1 . . . . . . . . 4602 1 454 . 1 1 66 66 ASP HA H 1 4.46 . . 1 . . . . . . . . 4602 1 455 . 1 1 66 66 ASP HB2 H 1 2.57 . . 2 . . . . . . . . 4602 1 456 . 1 1 66 66 ASP HB3 H 1 2.48 . . 2 . . . . . . . . 4602 1 457 . 1 1 67 67 ALA N N 15 132.0 . . 1 . . . . . . . . 4602 1 458 . 1 1 67 67 ALA H H 1 8.90 . . 1 . . . . . . . . 4602 1 459 . 1 1 67 67 ALA HA H 1 4.08 . . 1 . . . . . . . . 4602 1 460 . 1 1 67 67 ALA HB1 H 1 2.51 . . 1 . . . . . . . . 4602 1 461 . 1 1 67 67 ALA HB2 H 1 2.51 . . 1 . . . . . . . . 4602 1 462 . 1 1 67 67 ALA HB3 H 1 2.51 . . 1 . . . . . . . . 4602 1 463 . 1 1 68 68 ARG N N 15 126.5 . . 1 . . . . . . . . 4602 1 464 . 1 1 68 68 ARG H H 1 9.36 . . 1 . . . . . . . . 4602 1 465 . 1 1 68 68 ARG HA H 1 4.68 . . 1 . . . . . . . . 4602 1 466 . 1 1 68 68 ARG HB2 H 1 2.93 . . 2 . . . . . . . . 4602 1 467 . 1 1 68 68 ARG HB3 H 1 2.70 . . 2 . . . . . . . . 4602 1 468 . 1 1 68 68 ARG HG2 H 1 2.63 . . 9 . . . . . . . . 4602 1 469 . 1 1 68 68 ARG HG3 H 1 2.63 . . 9 . . . . . . . . 4602 1 470 . 1 1 68 68 ARG HD2 H 1 3.22 . . 9 . . . . . . . . 4602 1 471 . 1 1 68 68 ARG HD3 H 1 3.22 . . 9 . . . . . . . . 4602 1 472 . 1 1 69 69 GLU N N 15 130.8 . . 1 . . . . . . . . 4602 1 473 . 1 1 69 69 GLU H H 1 9.07 . . 1 . . . . . . . . 4602 1 474 . 1 1 69 69 GLU HA H 1 4.25 . . 1 . . . . . . . . 4602 1 475 . 1 1 69 69 GLU HB2 H 1 2.28 . . 2 . . . . . . . . 4602 1 476 . 1 1 69 69 GLU HB3 H 1 2.18 . . 2 . . . . . . . . 4602 1 477 . 1 1 69 69 GLU HG2 H 1 2.57 . . 9 . . . . . . . . 4602 1 478 . 1 1 69 69 GLU HG3 H 1 2.43 . . 9 . . . . . . . . 4602 1 479 . 1 1 70 70 LEU H H 1 8.34 . . 1 . . . . . . . . 4602 1 480 . 1 1 70 70 LEU HA H 1 4.17 . . 1 . . . . . . . . 4602 1 481 . 1 1 70 70 LEU HB2 H 1 2.00 . . 2 . . . . . . . . 4602 1 482 . 1 1 70 70 LEU HB3 H 1 1.67 . . 2 . . . . . . . . 4602 1 483 . 1 1 70 70 LEU HD11 H 1 1.33 . . 1 . . . . . . . . 4602 1 484 . 1 1 70 70 LEU HD12 H 1 1.33 . . 1 . . . . . . . . 4602 1 485 . 1 1 70 70 LEU HD13 H 1 1.33 . . 1 . . . . . . . . 4602 1 486 . 1 1 70 70 LEU HD21 H 1 1.33 . . 1 . . . . . . . . 4602 1 487 . 1 1 70 70 LEU HD22 H 1 1.33 . . 1 . . . . . . . . 4602 1 488 . 1 1 70 70 LEU HD23 H 1 1.33 . . 1 . . . . . . . . 4602 1 489 . 1 1 71 71 SER N N 15 122.2 . . 1 . . . . . . . . 4602 1 490 . 1 1 71 71 SER H H 1 8.48 . . 1 . . . . . . . . 4602 1 491 . 1 1 71 71 SER HA H 1 3.82 . . 1 . . . . . . . . 4602 1 492 . 1 1 71 71 SER HB2 H 1 3.43 . . 1 . . . . . . . . 4602 1 493 . 1 1 71 71 SER HB3 H 1 3.43 . . 1 . . . . . . . . 4602 1 494 . 1 1 72 72 LYS N N 15 127.7 . . 1 . . . . . . . . 4602 1 495 . 1 1 72 72 LYS H H 1 7.18 . . 1 . . . . . . . . 4602 1 496 . 1 1 72 72 LYS HA H 1 4.02 . . 1 . . . . . . . . 4602 1 497 . 1 1 72 72 LYS HB2 H 1 1.91 . . 2 . . . . . . . . 4602 1 498 . 1 1 72 72 LYS HB3 H 1 1.76 . . 2 . . . . . . . . 4602 1 499 . 1 1 73 73 THR N N 15 117.1 . . 1 . . . . . . . . 4602 1 500 . 1 1 73 73 THR H H 1 7.63 . . 1 . . . . . . . . 4602 1 501 . 1 1 73 73 THR HA H 1 3.91 . . 1 . . . . . . . . 4602 1 502 . 1 1 73 73 THR HB H 1 3.70 . . 1 . . . . . . . . 4602 1 503 . 1 1 73 73 THR HG21 H 1 1.01 . . 1 . . . . . . . . 4602 1 504 . 1 1 73 73 THR HG22 H 1 1.01 . . 1 . . . . . . . . 4602 1 505 . 1 1 73 73 THR HG23 H 1 1.01 . . 1 . . . . . . . . 4602 1 506 . 1 1 74 74 PHE N N 15 125.4 . . 1 . . . . . . . . 4602 1 507 . 1 1 74 74 PHE H H 1 7.27 . . 1 . . . . . . . . 4602 1 508 . 1 1 74 74 PHE HA H 1 3.55 . . 1 . . . . . . . . 4602 1 509 . 1 1 74 74 PHE HB2 H 1 2.47 . . 1 . . . . . . . . 4602 1 510 . 1 1 74 74 PHE HB3 H 1 2.47 . . 1 . . . . . . . . 4602 1 511 . 1 1 74 74 PHE HD1 H 1 6.97 . . 9 . . . . . . . . 4602 1 512 . 1 1 74 74 PHE HD2 H 1 6.97 . . 9 . . . . . . . . 4602 1 513 . 1 1 74 74 PHE HE1 H 1 6.71 . . 9 . . . . . . . . 4602 1 514 . 1 1 74 74 PHE HE2 H 1 6.71 . . 9 . . . . . . . . 4602 1 515 . 1 1 74 74 PHE HZ H 1 7.10 . . 1 . . . . . . . . 4602 1 516 . 1 1 75 75 ILE N N 15 127.7 . . 1 . . . . . . . . 4602 1 517 . 1 1 75 75 ILE H H 1 6.78 . . 1 . . . . . . . . 4602 1 518 . 1 1 75 75 ILE HA H 1 3.39 . . 1 . . . . . . . . 4602 1 519 . 1 1 75 75 ILE HB H 1 1.38 . . 1 . . . . . . . . 4602 1 520 . 1 1 75 75 ILE HG21 H 1 1.28 . . 9 . . . . . . . . 4602 1 521 . 1 1 75 75 ILE HG22 H 1 1.28 . . 9 . . . . . . . . 4602 1 522 . 1 1 75 75 ILE HG23 H 1 1.28 . . 9 . . . . . . . . 4602 1 523 . 1 1 75 75 ILE HG12 H 1 0.78 . . 9 . . . . . . . . 4602 1 524 . 1 1 75 75 ILE HG13 H 1 0.68 . . 1 . . . . . . . . 4602 1 525 . 1 1 75 75 ILE HD11 H 1 -0.35 . . 1 . . . . . . . . 4602 1 526 . 1 1 75 75 ILE HD12 H 1 -0.35 . . 1 . . . . . . . . 4602 1 527 . 1 1 75 75 ILE HD13 H 1 -0.35 . . 1 . . . . . . . . 4602 1 528 . 1 1 76 76 ILE N N 15 127.3 . . 1 . . . . . . . . 4602 1 529 . 1 1 76 76 ILE H H 1 8.59 . . 1 . . . . . . . . 4602 1 530 . 1 1 76 76 ILE HA H 1 4.15 . . 1 . . . . . . . . 4602 1 531 . 1 1 76 76 ILE HB H 1 1.72 . . 1 . . . . . . . . 4602 1 532 . 1 1 76 76 ILE HG21 H 1 0.10 . . 9 . . . . . . . . 4602 1 533 . 1 1 76 76 ILE HG22 H 1 0.10 . . 9 . . . . . . . . 4602 1 534 . 1 1 76 76 ILE HG23 H 1 0.10 . . 9 . . . . . . . . 4602 1 535 . 1 1 76 76 ILE HG12 H 1 -0.15 . . 9 . . . . . . . . 4602 1 536 . 1 1 76 76 ILE HG13 H 1 0.66 . . 1 . . . . . . . . 4602 1 537 . 1 1 76 76 ILE HD11 H 1 -1.21 . . 1 . . . . . . . . 4602 1 538 . 1 1 76 76 ILE HD12 H 1 -1.21 . . 1 . . . . . . . . 4602 1 539 . 1 1 76 76 ILE HD13 H 1 -1.21 . . 1 . . . . . . . . 4602 1 540 . 1 1 77 77 GLY N N 15 117.9 . . 1 . . . . . . . . 4602 1 541 . 1 1 77 77 GLY H H 1 7.30 . . 1 . . . . . . . . 4602 1 542 . 1 1 77 77 GLY HA2 H 1 4.31 . . 9 . . . . . . . . 4602 1 543 . 1 1 77 77 GLY HA3 H 1 4.01 . . 9 . . . . . . . . 4602 1 544 . 1 1 78 78 GLU N N 15 125.7 . . 1 . . . . . . . . 4602 1 545 . 1 1 78 78 GLU H H 1 8.99 . . 1 . . . . . . . . 4602 1 546 . 1 1 78 78 GLU HA H 1 5.06 . . 1 . . . . . . . . 4602 1 547 . 1 1 78 78 GLU HB2 H 1 1.67 . . 1 . . . . . . . . 4602 1 548 . 1 1 78 78 GLU HB3 H 1 1.67 . . 1 . . . . . . . . 4602 1 549 . 1 1 78 78 GLU HG2 H 1 2.13 . . 9 . . . . . . . . 4602 1 550 . 1 1 78 78 GLU HG3 H 1 2.13 . . 9 . . . . . . . . 4602 1 551 . 1 1 79 79 LEU N N 15 130.4 . . 1 . . . . . . . . 4602 1 552 . 1 1 79 79 LEU H H 1 8.69 . . 1 . . . . . . . . 4602 1 553 . 1 1 79 79 LEU HA H 1 4.53 . . 1 . . . . . . . . 4602 1 554 . 1 1 79 79 LEU HB2 H 1 2.13 . . 1 . . . . . . . . 4602 1 555 . 1 1 79 79 LEU HB3 H 1 2.13 . . 1 . . . . . . . . 4602 1 556 . 1 1 80 80 HIS N N 15 137.8 . . 1 . . . . . . . . 4602 1 557 . 1 1 80 80 HIS H H 1 9.00 . . 1 . . . . . . . . 4602 1 558 . 1 1 80 80 HIS HA H 1 3.73 . . 1 . . . . . . . . 4602 1 559 . 1 1 80 80 HIS HB2 H 1 2.81 . . 2 . . . . . . . . 4602 1 560 . 1 1 80 80 HIS HB3 H 1 2.53 . . 2 . . . . . . . . 4602 1 561 . 1 1 80 80 HIS HD2 H 1 6.95 . . 1 . . . . . . . . 4602 1 562 . 1 1 80 80 HIS HE1 H 1 7.39 . . 1 . . . . . . . . 4602 1 563 . 1 1 81 81 PRO HA H 1 3.66 . . 1 . . . . . . . . 4602 1 564 . 1 1 81 81 PRO HB2 H 1 2.13 . . 2 . . . . . . . . 4602 1 565 . 1 1 81 81 PRO HB3 H 1 1.69 . . 2 . . . . . . . . 4602 1 566 . 1 1 81 81 PRO HG2 H 1 1.35 . . 9 . . . . . . . . 4602 1 567 . 1 1 81 81 PRO HG3 H 1 1.49 . . 9 . . . . . . . . 4602 1 568 . 1 1 82 82 ASP N N 15 128.5 . . 1 . . . . . . . . 4602 1 569 . 1 1 82 82 ASP H H 1 11.00 . . 1 . . . . . . . . 4602 1 570 . 1 1 82 82 ASP HA H 1 4.40 . . 1 . . . . . . . . 4602 1 571 . 1 1 82 82 ASP HB2 H 1 2.59 . . 2 . . . . . . . . 4602 1 572 . 1 1 82 82 ASP HB3 H 1 2.66 . . 2 . . . . . . . . 4602 1 573 . 1 1 83 83 ASP N N 15 124.9 . . 1 . . . . . . . . 4602 1 574 . 1 1 83 83 ASP H H 1 8.11 . . 1 . . . . . . . . 4602 1 575 . 1 1 83 83 ASP HA H 1 4.86 . . 1 . . . . . . . . 4602 1 576 . 1 1 83 83 ASP HB2 H 1 2.88 . . 2 . . . . . . . . 4602 1 577 . 1 1 83 83 ASP HB3 H 1 2.61 . . 2 . . . . . . . . 4602 1 578 . 1 1 84 84 ARG N N 15 126.9 . . 1 . . . . . . . . 4602 1 579 . 1 1 84 84 ARG H H 1 7.28 . . 1 . . . . . . . . 4602 1 580 . 1 1 84 84 ARG HA H 1 4.18 . . 1 . . . . . . . . 4602 1 581 . 1 1 84 84 ARG HB2 H 1 1.01 . . 2 . . . . . . . . 4602 1 582 . 1 1 84 84 ARG HB3 H 1 1.67 . . 2 . . . . . . . . 4602 1 583 . 1 1 85 85 SER H H 1 7.89 . . 1 . . . . . . . . 4602 1 584 . 1 1 85 85 SER HA H 1 4.77 . . 1 . . . . . . . . 4602 1 585 . 1 1 86 86 LYS H H 1 7.65 . . 1 . . . . . . . . 4602 1 586 . 1 1 86 86 LYS HA H 1 4.24 . . 1 . . . . . . . . 4602 1 587 . 1 1 86 86 LYS HB2 H 1 2.99 . . 2 . . . . . . . . 4602 1 588 . 1 1 86 86 LYS HB3 H 1 1.93 . . 2 . . . . . . . . 4602 1 589 . 1 1 86 86 LYS HG2 H 1 1.38 . . 9 . . . . . . . . 4602 1 590 . 1 1 86 86 LYS HG3 H 1 1.38 . . 9 . . . . . . . . 4602 1 591 . 1 1 87 87 LEU N N 15 122.5 . . 1 . . . . . . . . 4602 1 592 . 1 1 87 87 LEU H H 1 7.38 . . 1 . . . . . . . . 4602 1 593 . 1 1 87 87 LEU HA H 1 4.24 . . 1 . . . . . . . . 4602 1 594 . 1 1 87 87 LEU HB2 H 1 1.81 . . 1 . . . . . . . . 4602 1 595 . 1 1 87 87 LEU HB3 H 1 1.81 . . 1 . . . . . . . . 4602 1 596 . 1 1 87 87 LEU HG H 1 1.49 . . 1 . . . . . . . . 4602 1 597 . 1 1 87 87 LEU HD11 H 1 0.86 . . 9 . . . . . . . . 4602 1 598 . 1 1 87 87 LEU HD12 H 1 0.86 . . 9 . . . . . . . . 4602 1 599 . 1 1 87 87 LEU HD13 H 1 0.86 . . 9 . . . . . . . . 4602 1 600 . 1 1 87 87 LEU HD21 H 1 0.86 . . 9 . . . . . . . . 4602 1 601 . 1 1 87 87 LEU HD22 H 1 0.86 . . 9 . . . . . . . . 4602 1 602 . 1 1 87 87 LEU HD23 H 1 0.86 . . 9 . . . . . . . . 4602 1 603 . 1 1 88 88 SER H H 1 7.51 . . 1 . . . . . . . . 4602 1 604 . 1 1 88 88 SER HA H 1 4.35 . . 1 . . . . . . . . 4602 1 605 . 1 1 88 88 SER HB2 H 1 3.87 . . 2 . . . . . . . . 4602 1 606 . 1 1 88 88 SER HB3 H 1 3.24 . . 2 . . . . . . . . 4602 1 607 . 1 1 89 89 LYS H H 1 8.31 . . 1 . . . . . . . . 4602 1 608 . 1 1 89 89 LYS HA H 1 4.40 . . 1 . . . . . . . . 4602 1 stop_ save_