data_5372 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5372 _Entry.Title ; Solution Structure Of Reduced Horse Heart Cytochrome c in 30% Acetonitrile Solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-05-09 _Entry.Accession_date 2002-05-09 _Entry.Last_release_date 2003-06-09 _Entry.Original_release_date 2003-06-09 _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 Sivashankar Sivakolundu . G. . 5372 2 Patricia Mabrouk . A. . 5372 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5372 coupling_constants 1 5372 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 677 5372 'coupling constants' 73 5372 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 . . 2003-06-09 2002-05-09 original author . 5372 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 5660 'four conformers of ferricyt c.' 5372 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5372 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22648577 _Citation.DOI . _Citation.PubMed_ID 12764601 _Citation.Full_citation . _Citation.Title ; Structure-function Relationship of Reduced Cytochrome c Probed by Complete Solution Structure Determination in 30% Acetonitrile/Water Solution ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full 'Journal of Biological Inorganic Chemistry' _Citation.Journal_volume 8 _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 527 _Citation.Page_last 539 _Citation.Year 2003 _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 Sivashankar Sivakolundu . G. . 5372 1 2 Patricia Mabrouk . A. . 5372 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'cytochrome c' 5372 1 'organic solvent' 5372 1 stop_ save_ save_ref_1 _Citation.Sf_category citations _Citation.Sf_framecode ref_1 _Citation.Entry_ID 5372 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 2539854 _Citation.Full_citation ; Wand, A. J.; Stefano, D. L. D. Biochemistry 1989, 28, 186-194. ; _Citation.Title 'Proton resonance assignments of horse ferrocytochrome c.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 28 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0006-2960 _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 186 _Citation.Page_last 194 _Citation.Year 1989 _Citation.Details ; Two-dimensional nuclear magnetic resonance (NMR) spectroscopy was used to assign the proton resonances of horse ferrocytochrome c. Assignments were based on the main chain directed (MCD) and sequential assignment procedures. The fundamental units of the MCD approach, the main-chain NH-C alpha H-C beta H J-coupled subspin systems of each amino acid residue (NAB sets), were defined by analysis of direct and relayed coherence transfer spectra. Recognition of main-chain NOE connectivity patterns specified in the MCD algorithm then allowed NAB sets to be aligned in their proper juxtaposition within secondary structural units. The units of secondary structure were placed within the polypeptide sequence of identification of a small number of side-chain J-coupled spin systems, found by direct recognition in 2D spectra of some J-coupled spin systems and by pairwise comparisons of the J-correlated spectra of six homologous cytochromes c having a small number of known amino acid differences. The placement of a given segment in this way defines the amino acid identity of all its NAB sets. This foreknowledge allowed the vast majority of the side-chain resonances to be discerned in J-correlated spectra. Extensive confirmation of the assignments derives internally from multiple main-chain NOE connectivities and their consistency following temperature-induced changes of the chemical shifts of NOE-correlated protons. The observed patterns of main-chain NOEs provide some structural information and suggest small but potentially significant differences between the solution structure observed by NMR and that defined earlier in crystallographic studies at 2.8-A resolution. ; 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 'A. J.' Wand A. J. . 5372 2 2 'D. L.' 'Di Stefano' D. L. . 5372 2 3 'Y. Q.' Feng Y. Q. . 5372 2 4 H. Roder H. . . 5372 2 5 'S. W.' Englander S. W. . 5372 2 stop_ save_ save_ref_2 _Citation.Sf_category citations _Citation.Sf_framecode ref_2 _Citation.Entry_ID 5372 _Citation.ID 3 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 10499099 _Citation.Full_citation ; Banci, L.; Bertini, I.; Huber, J. G.; Spyroulias, G. A.; Turano, P. J. Biol. Inorg. Chem. 1999, 4, 21-31. ; _Citation.Title 'Solution structure of reduced horse heart cytochrome c.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full 'Journal of biological inorganic chemistry : JBIC : a publication of the Society of Biological Inorganic Chemistry' _Citation.Journal_volume 4 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0949-8257 _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 21 _Citation.Page_last 31 _Citation.Year 1999 _Citation.Details ; In the frame of a broad study on the structural differences between the two redox forms of cytochromes to be related to the electron transfer process, the NMR solution structure of horse heart cytochrome c in the reduced form has been determined. The structural data obtained in the present work are compared to those already available in the literature on the same protein and the presence of conformational differences is discussed in the light of the experimental method employed for the structure determination. Redox-state dependent changes are analyzed and in particular they are related to the role of propionate-7 of the heme. Also some hydrogen bonds are changed upon reduction of the heme iron. A substantial similarity is observed for the backbone fold, independently of the oxidation state. At variance, some meaningful differences are observed in the orientation of a few side chains. These changes are related to those found in the case of the highly homologous cytochrome c from Saccharomyces cerevisiae. The exchangeability of the NH protons has been investigated and found to be smaller than in the case of the oxidized protein. We think that this is a characteristic of reduced cytochromes and that mobility is a medium for molecular recognition in vivo. ; 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 L. . . 5372 3 2 I. Bertini I. . . 5372 3 3 'J. G.' Huber J. G. . 5372 3 4 'G. A.' Spyroulias G. A. . 5372 3 5 P. Turano P. . . 5372 3 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cyt_c _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cyt_c _Assembly.Entry_ID 5372 _Assembly.ID 1 _Assembly.Name 'CYTOCHROME C' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _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 5372 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 C' 1 $cyt_c . . . native . . . . . 5372 1 2 'HEME C' 2 $HEC . . . native . . . . . 5372 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 thioether single . 1 . 1 CYS 14 14 SG . 2 . 2 HEC 1 1 CAB . . . . . . . . . . 5372 1 2 thioether single . 1 . 1 CYS 17 17 SG . 2 . 2 HEC 1 1 CAC . . . . . . . . . . 5372 1 3 'metal coordination' single . 1 . 1 HIS 18 18 NE2 . 2 . 2 HEC 1 1 FE . . . . . . . . . . 5372 1 4 'metal coordination' single . 1 . 1 MET 80 80 SD . 2 . 2 HEC 1 1 FE . . . . . . . . . . 5372 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 1LC2 . . . . . . 5372 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'CYTOCHROME C' system 5372 1 'cyt c' abbreviation 5372 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'electron transfer' 5372 1 'cell apoptosis' 5372 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cyt_c _Entity.Sf_category entity _Entity.Sf_framecode cyt_c _Entity.Entry_ID 5372 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c' _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 ; GDVEKGKKIFVQKCAQCHTV EKGGKHKTGPNLHGLFGRKT GQAPGFTYTDANKNKGITWK EETLMEYLENPKKYIPGTKM IFAGIKKKTEREDLIAYLKK ATNE ; _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 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 12384 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 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 . . SWISS-PROT P68097 . 'Cytochrome c' . . . . . 100.00 105 99.04 100.00 1.64e-53 . . . . 5372 1 . . SWISS-PROT P68096 . 'Cytochrome c' . . . . . 100.00 105 99.04 100.00 1.64e-53 . . . . 5372 1 . . SWISS-PROT P00004 . 'Cytochrome c' . . . . . 100.00 105 100.00 100.00 9.71e-54 . . . . 5372 1 . . REF XP_001498872 . 'PREDICTED: similar to Cytochrome c, somatic [Equus caballus]' . . . . . 100.00 105 99.04 100.00 1.64e-53 . . . . 5372 1 . . PRF 610169A . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . GenBank AAB33495 . 'apocytochrome c [horses, heart, Peptide, 104 aa]' . . . . . 100.00 104 98.08 98.08 4.15e-52 . . . . 5372 1 . . PDB 2PCB . 'Crystal Structure Of A Complex Between Electron Transfer Partners, Cytochrome C Peroxidase And Cytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 2GIW . 'Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, 40 Structures' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 2FRC . 'Cytochrome C (Reduced) From Equus Caballus, Nmr, Minimized Average Structure' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 1WEJ . 'Igg1 Fab Fragment (Of E8 Antibody) Complexed With Horse Cytochrome C At 1.8 A Resolution' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 1U75 . 'Electron Transfer Complex Between Horse Heart Cytochrome C And Zinc-Porphyrin Substituted Cytochrome C Peroxidase' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 1OCD . 'Cytochrome C (Oxidized) From Equus Caballus, Nmr, Minimized Average Structure' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 1M60 . 'Solution Structure Of Zinc-Substituted Cytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 1LC2 . 'Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr 30 Structures' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 1LC1 . 'Solution Structure Of Reduced Horse Heart Cytochrome C In 30% Acetonitrile Solution, Nmr Minimized Average Structure' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 1I5T . 'Solution Structure Of Cyanoferricytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 1HRC . 'High-Resolution Three-Dimensional Structure Of Horse Heart Cytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 1GIW . 'Solution Structure Of Reduced Horse Heart Cytochrome C, Nmr, Minimized Average Structure' . . . . . 99.04 104 100.00 100.00 4.08e-53 . . . . 5372 1 . . PDB 1FI9 . 'Solution Structure Of The Imidazole Complex Of Cytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 1FI7 . 'Solution Structure Of The Imidazole Complex Of Cytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 1CRC . 'Cytochrome C At Low Ionic Strength' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . PDB 1AKK . 'Solution Structure Of Oxidized Horse Heart Cytochrome C, Nmr, Minimized Average Structure' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 948 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 947 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 946 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 944 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 673 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 672 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 665 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 645 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 630 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 5830 . 'Horse cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 5829 . 'Horse cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 5828 . 'Horse cytochrome c' . . . . . 100.00 104 98.08 100.00 2.67e-52 . . . . 5372 1 . . BMRB 5827 . 'Horse cytochrome c' . . . . . 100.00 104 98.08 100.00 2.67e-52 . . . . 5372 1 . . BMRB 5660 . 'oxidized cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 546 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 545 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 544 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 543 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 5026 . 'cytochrome C' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 499 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 4810 . 'ferric cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 4809 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 4808 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 4805 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 439 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 438 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 437 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 436 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 4189 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 336 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 317 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 316 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 286 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 285 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 274 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 244 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 243 . 'cytochrome c' . . . . . 100.00 104 100.00 100.00 1.19e-53 . . . . 5372 1 . . BMRB 2368 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 2367 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 2366 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 224 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 220 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 216 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1789 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1787 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1785 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1783 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1736 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1404 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1171 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1170 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1116 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1114 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1113 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1112 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1111 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1110 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1109 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1108 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1107 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 . . BMRB 1058 . 'cytochrome c' . . . . . 99.04 104 98.06 98.06 4.26e-51 . . . . 5372 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c' common 5372 1 'cyt c' abbreviation 5372 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 . GLY . 5372 1 2 . ASP . 5372 1 3 . VAL . 5372 1 4 . GLU . 5372 1 5 . LYS . 5372 1 6 . GLY . 5372 1 7 . LYS . 5372 1 8 . LYS . 5372 1 9 . ILE . 5372 1 10 . PHE . 5372 1 11 . VAL . 5372 1 12 . GLN . 5372 1 13 . LYS . 5372 1 14 . CYS . 5372 1 15 . ALA . 5372 1 16 . GLN . 5372 1 17 . CYS . 5372 1 18 . HIS . 5372 1 19 . THR . 5372 1 20 . VAL . 5372 1 21 . GLU . 5372 1 22 . LYS . 5372 1 23 . GLY . 5372 1 24 . GLY . 5372 1 25 . LYS . 5372 1 26 . HIS . 5372 1 27 . LYS . 5372 1 28 . THR . 5372 1 29 . GLY . 5372 1 30 . PRO . 5372 1 31 . ASN . 5372 1 32 . LEU . 5372 1 33 . HIS . 5372 1 34 . GLY . 5372 1 35 . LEU . 5372 1 36 . PHE . 5372 1 37 . GLY . 5372 1 38 . ARG . 5372 1 39 . LYS . 5372 1 40 . THR . 5372 1 41 . GLY . 5372 1 42 . GLN . 5372 1 43 . ALA . 5372 1 44 . PRO . 5372 1 45 . GLY . 5372 1 46 . PHE . 5372 1 47 . THR . 5372 1 48 . TYR . 5372 1 49 . THR . 5372 1 50 . ASP . 5372 1 51 . ALA . 5372 1 52 . ASN . 5372 1 53 . LYS . 5372 1 54 . ASN . 5372 1 55 . LYS . 5372 1 56 . GLY . 5372 1 57 . ILE . 5372 1 58 . THR . 5372 1 59 . TRP . 5372 1 60 . LYS . 5372 1 61 . GLU . 5372 1 62 . GLU . 5372 1 63 . THR . 5372 1 64 . LEU . 5372 1 65 . MET . 5372 1 66 . GLU . 5372 1 67 . TYR . 5372 1 68 . LEU . 5372 1 69 . GLU . 5372 1 70 . ASN . 5372 1 71 . PRO . 5372 1 72 . LYS . 5372 1 73 . LYS . 5372 1 74 . TYR . 5372 1 75 . ILE . 5372 1 76 . PRO . 5372 1 77 . GLY . 5372 1 78 . THR . 5372 1 79 . LYS . 5372 1 80 . MET . 5372 1 81 . ILE . 5372 1 82 . PHE . 5372 1 83 . ALA . 5372 1 84 . GLY . 5372 1 85 . ILE . 5372 1 86 . LYS . 5372 1 87 . LYS . 5372 1 88 . LYS . 5372 1 89 . THR . 5372 1 90 . GLU . 5372 1 91 . ARG . 5372 1 92 . GLU . 5372 1 93 . ASP . 5372 1 94 . LEU . 5372 1 95 . ILE . 5372 1 96 . ALA . 5372 1 97 . TYR . 5372 1 98 . LEU . 5372 1 99 . LYS . 5372 1 100 . LYS . 5372 1 101 . ALA . 5372 1 102 . THR . 5372 1 103 . ASN . 5372 1 104 . GLU . 5372 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 . GLY 1 1 5372 1 . ASP 2 2 5372 1 . VAL 3 3 5372 1 . GLU 4 4 5372 1 . LYS 5 5 5372 1 . GLY 6 6 5372 1 . LYS 7 7 5372 1 . LYS 8 8 5372 1 . ILE 9 9 5372 1 . PHE 10 10 5372 1 . VAL 11 11 5372 1 . GLN 12 12 5372 1 . LYS 13 13 5372 1 . CYS 14 14 5372 1 . ALA 15 15 5372 1 . GLN 16 16 5372 1 . CYS 17 17 5372 1 . HIS 18 18 5372 1 . THR 19 19 5372 1 . VAL 20 20 5372 1 . GLU 21 21 5372 1 . LYS 22 22 5372 1 . GLY 23 23 5372 1 . GLY 24 24 5372 1 . LYS 25 25 5372 1 . HIS 26 26 5372 1 . LYS 27 27 5372 1 . THR 28 28 5372 1 . GLY 29 29 5372 1 . PRO 30 30 5372 1 . ASN 31 31 5372 1 . LEU 32 32 5372 1 . HIS 33 33 5372 1 . GLY 34 34 5372 1 . LEU 35 35 5372 1 . PHE 36 36 5372 1 . GLY 37 37 5372 1 . ARG 38 38 5372 1 . LYS 39 39 5372 1 . THR 40 40 5372 1 . GLY 41 41 5372 1 . GLN 42 42 5372 1 . ALA 43 43 5372 1 . PRO 44 44 5372 1 . GLY 45 45 5372 1 . PHE 46 46 5372 1 . THR 47 47 5372 1 . TYR 48 48 5372 1 . THR 49 49 5372 1 . ASP 50 50 5372 1 . ALA 51 51 5372 1 . ASN 52 52 5372 1 . LYS 53 53 5372 1 . ASN 54 54 5372 1 . LYS 55 55 5372 1 . GLY 56 56 5372 1 . ILE 57 57 5372 1 . THR 58 58 5372 1 . TRP 59 59 5372 1 . LYS 60 60 5372 1 . GLU 61 61 5372 1 . GLU 62 62 5372 1 . THR 63 63 5372 1 . LEU 64 64 5372 1 . MET 65 65 5372 1 . GLU 66 66 5372 1 . TYR 67 67 5372 1 . LEU 68 68 5372 1 . GLU 69 69 5372 1 . ASN 70 70 5372 1 . PRO 71 71 5372 1 . LYS 72 72 5372 1 . LYS 73 73 5372 1 . TYR 74 74 5372 1 . ILE 75 75 5372 1 . PRO 76 76 5372 1 . GLY 77 77 5372 1 . THR 78 78 5372 1 . LYS 79 79 5372 1 . MET 80 80 5372 1 . ILE 81 81 5372 1 . PHE 82 82 5372 1 . ALA 83 83 5372 1 . GLY 84 84 5372 1 . ILE 85 85 5372 1 . LYS 86 86 5372 1 . LYS 87 87 5372 1 . LYS 88 88 5372 1 . THR 89 89 5372 1 . GLU 90 90 5372 1 . ARG 91 91 5372 1 . GLU 92 92 5372 1 . ASP 93 93 5372 1 . LEU 94 94 5372 1 . ILE 95 95 5372 1 . ALA 96 96 5372 1 . TYR 97 97 5372 1 . LEU 98 98 5372 1 . LYS 99 99 5372 1 . LYS 100 100 5372 1 . ALA 101 101 5372 1 . THR 102 102 5372 1 . ASN 103 103 5372 1 . GLU 104 104 5372 1 stop_ save_ save_HEC _Entity.Sf_category entity _Entity.Sf_framecode HEC _Entity.Entry_ID 5372 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEC _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 HEC _Entity.Nonpolymer_comp_label $chem_comp_HEC _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 . HEC . 5372 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 5372 _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_c . 9796 organism . 'Equus caballus' Horse . . Eukaryota Metazoa Equus caballus . . . . . . . . . . . . . . . . . . . . . 5372 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 5372 _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_c . vendor . . . . . . . . . . . . . . . . . . . . . . . . Sigma . ; formerly type VI prepared without using TCA ; . . 5372 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC _Chem_comp.Entry_ID 5372 _Chem_comp.ID HEC _Chem_comp.Provenance . _Chem_comp.Name 'HEME C' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEC _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEC _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 . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H34 Fe N4 O4' _Chem_comp.Formula_weight 618.503 _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 yes _Chem_comp.Model_coordinates_db_code 1DY7 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Wed Jul 20 14:17:51 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)CCC1=C(C2=CC6=C(C(=C/C)\C5=CC4=C(C(\C3=Cc7c(c(c8C=C1N2[Fe](N34)(N56)n78)CCC(=O)O)C)=C/C)C)C)C SMILES ACDLabs 10.04 5372 HEC C\C=C1/C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)\C7=C/C)C=C1N2[Fe@@]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES_CANONICAL CACTVS 3.341 5372 HEC CC=C1C(=C2C=C3N4C(=Cc5n6c(C=C7N8C(=C(C)C7=CC)C=C1N2[Fe]468)c(C)c5CCC(O)=O)C(=C3C)CCC(O)=O)C SMILES CACTVS 3.341 5372 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5372 HEC CC=C1C(=C2C=C3C(=CC)C(=C4N3[Fe]56N2C1=Cc7n5c(c(c7C)CCC(=O)O)C=C8N6C(=C4)C(=C8CCC(=O)O)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 5372 HEC InChI=1S/C34H34N4O4.Fe/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;/h7-8,13-16H,9-12H2,1-6H3,(H,39,40)(H,41,42);/q-4;+4/b21-7?,22-8?,26-13-,29-14-,30-15-,31-16-; InChI InChI 1.03 5372 HEC HXQIYSLZKNYNMH-LJNAALQVSA-N InChIKey InChI 1.03 5372 HEC 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'-[(7E,12E)-7,12-diethylidene-3,8,13,17-tetramethyl-7,12,22,24-tetrahydroporphyrin-2,18-diyl-kappa~4~N~21~,N~22~,N~23~,N~24~]dipropanoato(4-)}iron 'SYSTEMATIC NAME' ACDLabs 10.04 5372 HEC 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 FE . FE . . FE . . N 0 . . . . no no . . . . 15.522 . 27.935 . 77.126 . . . . 1 . 5372 HEC CHA . CHA . . C . . N 0 . . . . no no . . . . 15.607 . 30.470 . 74.811 . . . . 2 . 5372 HEC CHB . CHB . . C . . N 0 . . . . no no . . . . 18.890 . 27.534 . 76.792 . . . . 3 . 5372 HEC CHC . CHC . . C . . N 0 . . . . no no . . . . 15.474 . 25.549 . 79.610 . . . . 4 . 5372 HEC CHD . CHD . . C . . N 0 . . . . no no . . . . 12.137 . 28.061 . 77.181 . . . . 5 . 5372 HEC NA . NA . . N . . N 0 . . . . yes no . . . . 16.951 . 28.824 . 76.033 . . . . 6 . 5372 HEC C1A . C1A . . C . . N 0 . . . . yes no . . . . 16.807 . 29.877 . 75.150 . . . . 7 . 5372 HEC C2A . C2A . . C . . N 0 . . . . yes no . . . . 18.105 . 30.253 . 74.630 . . . . 8 . 5372 HEC C3A . C3A . . C . . N 0 . . . . yes no . . . . 19.010 . 29.435 . 75.177 . . . . 9 . 5372 HEC C4A . C4A . . C . . N 0 . . . . yes no . . . . 18.303 . 28.522 . 76.041 . . . . 10 . 5372 HEC CMA . CMA . . C . . N 0 . . . . no no . . . . 20.541 . 29.397 . 74.959 . . . . 11 . 5372 HEC CAA . CAA . . C . . N 0 . . . . no no . . . . 18.314 . 31.394 . 73.613 . . . . 12 . 5372 HEC CBA . CBA . . C . . N 0 . . . . no no . . . . 18.118 . 30.944 . 72.150 . . . . 13 . 5372 HEC CGA . CGA . . C . . N 0 . . . . no no . . . . 17.936 . 32.093 . 71.184 . . . . 14 . 5372 HEC O1A . O1A . . O . . N 0 . . . . no no . . . . 17.984 . 31.796 . 69.960 . . . . 15 . 5372 HEC O2A . O2A . . O . . N 0 . . . . no no . . . . 17.746 . 33.219 . 71.713 . . . . 16 . 5372 HEC NB . NB . . N . . N 0 . . . . yes no . . . . 16.893 . 26.771 . 78.005 . . . . 17 . 5372 HEC C1B . C1B . . C . . N 0 . . . . yes no . . . . 18.247 . 26.743 . 77.714 . . . . 18 . 5372 HEC C2B . C2B . . C . . N 0 . . . . yes no . . . . 18.887 . 25.778 . 78.560 . . . . 19 . 5372 HEC C3B . C3B . . C . . N 0 . . . . yes no . . . . 17.936 . 25.254 . 79.345 . . . . 20 . 5372 HEC C4B . C4B . . C . . N 0 . . . . yes no . . . . 16.682 . 25.864 . 79.016 . . . . 21 . 5372 HEC CMB . CMB . . C . . N 0 . . . . no no . . . . 20.402 . 25.470 . 78.518 . . . . 22 . 5372 HEC CAB . CAB . . C . . N 0 . . . . no no . . . . 18.176 . 24.150 . 80.430 . . . . 23 . 5372 HEC CBB . CBB . . C . . N 0 . . . . no no . . . . 18.918 . 24.683 . 81.499 . . . . 24 . 5372 HEC NC . NC . . N . . N 0 . . . . yes no . . . . 14.094 . 27.011 . 78.184 . . . . 25 . 5372 HEC C1C . C1C . . C . . N 0 . . . . yes no . . . . 14.271 . 26.063 . 79.176 . . . . 26 . 5372 HEC C2C . C2C . . C . . N 0 . . . . yes no . . . . 12.975 . 25.602 . 79.660 . . . . 27 . 5372 HEC C3C . C3C . . C . . N 0 . . . . yes no . . . . 12.061 . 26.311 . 78.989 . . . . 28 . 5372 HEC C4C . C4C . . C . . N 0 . . . . yes no . . . . 12.718 . 27.173 . 78.056 . . . . 29 . 5372 HEC CMC . CMC . . C . . N 0 . . . . no no . . . . 12.779 . 24.528 . 80.747 . . . . 30 . 5372 HEC CAC . CAC . . C . . N 0 . . . . no no . . . . 10.494 . 26.156 . 79.124 . . . . 31 . 5372 HEC CBC . CBC . . C . . N 0 . . . . no no . . . . 9.970 . 26.773 . 80.223 . . . . 32 . 5372 HEC ND . ND . . N . . N 0 . . . . yes no . . . . 14.147 . 29.048 . 76.172 . . . . 33 . 5372 HEC C1D . C1D . . C . . N 0 . . . . yes no . . . . 12.776 . 28.935 . 76.326 . . . . 34 . 5372 HEC C2D . C2D . . C . . N 0 . . . . yes no . . . . 12.141 . 29.896 . 75.454 . . . . 35 . 5372 HEC C3D . C3D . . C . . N 0 . . . . yes no . . . . 13.089 . 30.565 . 74.804 . . . . 36 . 5372 HEC C4D . C4D . . C . . N 0 . . . . yes no . . . . 14.375 . 30.053 . 75.264 . . . . 37 . 5372 HEC CMD . CMD . . C . . N 0 . . . . no no . . . . 10.600 . 30.042 . 75.374 . . . . 38 . 5372 HEC CAD . CAD . . C . . N 0 . . . . no no . . . . 12.956 . 31.685 . 73.755 . . . . 39 . 5372 HEC CBD . CBD . . C . . N 0 . . . . no no . . . . 13.630 . 33.026 . 74.020 . . . . 40 . 5372 HEC CGD . CGD . . C . . N 0 . . . . no no . . . . 12.812 . 33.988 . 74.834 . . . . 41 . 5372 HEC O1D . O1D . . O . . N 0 . . . . no no . . . . 12.179 . 33.453 . 75.789 . . . . 42 . 5372 HEC O2D . O2D . . O . . N 0 . . . . no no . . . . 12.826 . 35.208 . 74.518 . . . . 43 . 5372 HEC HHA . HHA . . H . . N 0 . . . . no no . . . . 15.634 . 31.337 . 74.130 . . . . 44 . 5372 HEC HHB . HHB . . H . . N 0 . . . . no no . . . . 19.969 . 27.361 . 76.642 . . . . 45 . 5372 HEC HHC . HHC . . H . . N 0 . . . . no no . . . . 15.469 . 24.856 . 80.468 . . . . 46 . 5372 HEC HHD . HHD . . H . . N 0 . . . . no no . . . . 11.034 . 28.073 . 77.162 . . . . 47 . 5372 HEC HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 21.295 . 28.714 . 75.415 . . . . 48 . 5372 HEC HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 20.681 . 29.301 . 73.857 . . . . 49 . 5372 HEC HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 20.898 . 30.428 . 75.184 . . . . 50 . 5372 HEC HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 17.659 . 32.264 . 73.852 . . . . 51 . 5372 HEC HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 19.311 . 31.872 . 73.751 . . . . 52 . 5372 HEC HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 18.955 . 30.284 . 71.824 . . . . 53 . 5372 HEC HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 17.271 . 30.222 . 72.069 . . . . 54 . 5372 HEC H2A . H2A . . H . . N 0 . . . . no no . . . . 17.631 . 33.940 . 71.106 . . . . 55 . 5372 HEC HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 20.899 . 24.719 . 79.175 . . . . 56 . 5372 HEC HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 20.654 . 25.203 . 77.465 . . . . 57 . 5372 HEC HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 20.938 . 26.437 . 78.658 . . . . 58 . 5372 HEC HAB . HAB . . H . . N 0 . . . . no no . . . . 17.852 . 23.095 . 80.440 . . . . 59 . 5372 HEC HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 19.088 . 23.897 . 82.271 . . . . 60 . 5372 HEC HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 19.872 . 25.147 . 81.156 . . . . 61 . 5372 HEC HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 18.439 . 25.594 . 81.927 . . . . 62 . 5372 HEC HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 11.788 . 24.175 . 81.117 . . . . 63 . 5372 HEC HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 13.340 . 23.624 . 80.413 . . . . 64 . 5372 HEC HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 13.357 . 24.861 . 81.639 . . . . 65 . 5372 HEC HAC . HAC . . H . . N 0 . . . . no no . . . . 9.782 . 25.629 . 78.466 . . . . 66 . 5372 HEC HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 8.864 . 26.663 . 80.318 . . . . 67 . 5372 HEC HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 10.480 . 26.422 . 81.150 . . . . 68 . 5372 HEC HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 10.260 . 27.849 . 80.244 . . . . 69 . 5372 HEC HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 10.109 . 30.783 . 74.701 . . . . 70 . 5372 HEC HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 10.175 . 29.038 . 75.139 . . . . 71 . 5372 HEC HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 10.221 . 30.219 . 76.407 . . . . 72 . 5372 HEC HAD1 . HAD1 . . H . . N 0 . . . . no no . . . . 13.302 . 31.297 . 72.768 . . . . 73 . 5372 HEC HAD2 . HAD2 . . H . . N 0 . . . . no no . . . . 11.873 . 31.860 . 73.551 . . . . 74 . 5372 HEC HBD1 . HBD1 . . H . . N 0 . . . . no no . . . . 14.628 . 32.871 . 74.491 . . . . 75 . 5372 HEC HBD2 . HBD2 . . H . . N 0 . . . . no no . . . . 13.942 . 33.499 . 73.059 . . . . 76 . 5372 HEC H2D . H2D . . H . . N 0 . . . . no no . . . . 12.308 . 35.816 . 75.032 . . . . 77 . 5372 HEC 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 FE NA no N 1 . 5372 HEC 2 . SING FE NB no N 2 . 5372 HEC 3 . SING FE NC no N 3 . 5372 HEC 4 . SING FE ND no N 4 . 5372 HEC 5 . DOUB CHA C1A no N 5 . 5372 HEC 6 . SING CHA C4D no N 6 . 5372 HEC 7 . SING CHA HHA no N 7 . 5372 HEC 8 . DOUB CHB C4A no N 8 . 5372 HEC 9 . SING CHB C1B no N 9 . 5372 HEC 10 . SING CHB HHB no N 10 . 5372 HEC 11 . DOUB CHC C4B no N 11 . 5372 HEC 12 . SING CHC C1C no N 12 . 5372 HEC 13 . SING CHC HHC no N 13 . 5372 HEC 14 . DOUB CHD C4C no N 14 . 5372 HEC 15 . SING CHD C1D no N 15 . 5372 HEC 16 . SING CHD HHD no N 16 . 5372 HEC 17 . SING NA C1A yes N 17 . 5372 HEC 18 . SING NA C4A yes N 18 . 5372 HEC 19 . SING C1A C2A yes N 19 . 5372 HEC 20 . DOUB C2A C3A yes N 20 . 5372 HEC 21 . SING C2A CAA no N 21 . 5372 HEC 22 . SING C3A C4A yes N 22 . 5372 HEC 23 . SING C3A CMA no N 23 . 5372 HEC 24 . SING CMA HMA1 no N 24 . 5372 HEC 25 . SING CMA HMA2 no N 25 . 5372 HEC 26 . SING CMA HMA3 no N 26 . 5372 HEC 27 . SING CAA CBA no N 27 . 5372 HEC 28 . SING CAA HAA1 no N 28 . 5372 HEC 29 . SING CAA HAA2 no N 29 . 5372 HEC 30 . SING CBA CGA no N 30 . 5372 HEC 31 . SING CBA HBA1 no N 31 . 5372 HEC 32 . SING CBA HBA2 no N 32 . 5372 HEC 33 . DOUB CGA O1A no N 33 . 5372 HEC 34 . SING CGA O2A no N 34 . 5372 HEC 35 . SING O2A H2A no N 35 . 5372 HEC 36 . SING NB C1B yes N 36 . 5372 HEC 37 . SING NB C4B yes N 37 . 5372 HEC 38 . DOUB C1B C2B yes N 38 . 5372 HEC 39 . SING C2B C3B yes N 39 . 5372 HEC 40 . SING C2B CMB no N 40 . 5372 HEC 41 . SING C3B C4B yes N 41 . 5372 HEC 42 . DOUB C3B CAB no E 42 . 5372 HEC 43 . SING CMB HMB1 no N 43 . 5372 HEC 44 . SING CMB HMB2 no N 44 . 5372 HEC 45 . SING CMB HMB3 no N 45 . 5372 HEC 46 . SING CAB CBB no N 46 . 5372 HEC 47 . SING CAB HAB no N 47 . 5372 HEC 48 . SING CBB HBB1 no N 48 . 5372 HEC 49 . SING CBB HBB2 no N 49 . 5372 HEC 50 . SING CBB HBB3 no N 50 . 5372 HEC 51 . SING NC C1C yes N 51 . 5372 HEC 52 . SING NC C4C yes N 52 . 5372 HEC 53 . DOUB C1C C2C yes N 53 . 5372 HEC 54 . SING C2C C3C yes N 54 . 5372 HEC 55 . SING C2C CMC no N 55 . 5372 HEC 56 . SING C3C C4C yes N 56 . 5372 HEC 57 . DOUB C3C CAC no E 57 . 5372 HEC 58 . SING CMC HMC1 no N 58 . 5372 HEC 59 . SING CMC HMC2 no N 59 . 5372 HEC 60 . SING CMC HMC3 no N 60 . 5372 HEC 61 . SING CAC CBC no N 61 . 5372 HEC 62 . SING CAC HAC no N 62 . 5372 HEC 63 . SING CBC HBC1 no N 63 . 5372 HEC 64 . SING CBC HBC2 no N 64 . 5372 HEC 65 . SING CBC HBC3 no N 65 . 5372 HEC 66 . SING ND C1D yes N 66 . 5372 HEC 67 . SING ND C4D yes N 67 . 5372 HEC 68 . DOUB C1D C2D yes N 68 . 5372 HEC 69 . SING C2D C3D yes N 69 . 5372 HEC 70 . SING C2D CMD no N 70 . 5372 HEC 71 . DOUB C3D C4D yes N 71 . 5372 HEC 72 . SING C3D CAD no N 72 . 5372 HEC 73 . SING CMD HMD1 no N 73 . 5372 HEC 74 . SING CMD HMD2 no N 74 . 5372 HEC 75 . SING CMD HMD3 no N 75 . 5372 HEC 76 . SING CAD CBD no N 76 . 5372 HEC 77 . SING CAD HAD1 no N 77 . 5372 HEC 78 . SING CAD HAD2 no N 78 . 5372 HEC 79 . SING CBD CGD no N 79 . 5372 HEC 80 . SING CBD HBD1 no N 80 . 5372 HEC 81 . SING CBD HBD2 no N 81 . 5372 HEC 82 . DOUB CGD O1D no N 82 . 5372 HEC 83 . SING CGD O2D no N 83 . 5372 HEC 84 . SING O2D H2D no N 84 . 5372 HEC stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5372 _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 c' . . . 1 $cyt_c . . 5 . . mM . . . . 5372 1 2 'PROTOPORPHYRIN IX CONTAINING FE' . . . 2 $HEC . . 5 . . mM . . . . 5372 1 3 'phosphate buffer' . . . . . . . 50 . . mM . . . . 5372 1 4 acetonitrile . . . . . . . 30 . . '% v/v' . . . . 5372 1 5 H2O . . . . . . . 70 . . '% v/v' . . . . 5372 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 5372 _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 7.2 0.1 n/a 5372 1 temperature 298 2 K 5372 1 'ionic strength' 50 . mM 5372 1 stop_ save_ ############################ # Computer software used # ############################ save_RNMR _Software.Sf_category software _Software.Sf_framecode RNMR _Software.Entry_ID 5372 _Software.ID 1 _Software.Name RNMR _Software.Version 1.0 _Software.Details 'David Ruben' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 5372 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 5372 _Software.ID 2 _Software.Name FELIX _Software.Version 2000 _Software.Details MSI loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 5372 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 5372 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details ; Guntert, P.; Mumenthaler, C.; Wuthrich, K. J. Mol. Biol. 1997, 273, 283-298. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 5372 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 5372 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details ; (1) Weiner, S. J.; Kollman, P. A.; Case, D. A.; Singh, U. C.; Ghio, C.; Alagona, G.; Salvatore Profeta, J.; Weiner, P. J. Am. Chem. Soc. 1984, 106, 765-784. (2) Weiner, S. J.; Kollman, P. A.; Nguyen, D. T.; Case, D. A. Journal of Computational Chemistry 1986, 7, 230-252. ; loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 5372 4 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 5372 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Home built by Center for Magnetic Resonance at MIT/Harvard.' _NMR_spectrometer.Manufacturer 'home built' _NMR_spectrometer.Model 'home built' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 591.1 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5372 _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 'home built' 'home built' . 591.1 'Home built by Center for Magnetic Resonance at MIT/Harvard.' . . 5372 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 5372 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5372 1 2 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5372 1 3 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 5372 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5372 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5372 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 5372 _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_reference _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 . 5372 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY H H 1 8.14 . . 1 . . . . . . . . 5372 1 2 . 1 1 1 1 GLY HA2 H 1 3.90 . . 2 . . . . . . . . 5372 1 3 . 1 1 1 1 GLY HA3 H 1 3.80 . . 2 . . . . . . . . 5372 1 4 . 1 1 2 2 ASP H H 1 9.33 . . 1 . . . . . . . . 5372 1 5 . 1 1 2 2 ASP HA H 1 4.74 . . 1 . . . . . . . . 5372 1 6 . 1 1 2 2 ASP HB2 H 1 2.82 . . 1 . . . . . . . . 5372 1 7 . 1 1 2 2 ASP HB3 H 1 2.47 . . 1 . . . . . . . . 5372 1 8 . 1 1 3 3 VAL H H 1 8.38 . . 1 . . . . . . . . 5372 1 9 . 1 1 3 3 VAL HA H 1 3.67 . . 1 . . . . . . . . 5372 1 10 . 1 1 3 3 VAL HB H 1 2.17 . . 1 . . . . . . . . 5372 1 11 . 1 1 4 4 GLU H H 1 8.10 . . 1 . . . . . . . . 5372 1 12 . 1 1 4 4 GLU HA H 1 4.07 . . 1 . . . . . . . . 5372 1 13 . 1 1 4 4 GLU HB2 H 1 2.12 . . 1 . . . . . . . . 5372 1 14 . 1 1 4 4 GLU HB3 H 1 2.09 . . 1 . . . . . . . . 5372 1 15 . 1 1 4 4 GLU HG2 H 1 2.32 . . 1 . . . . . . . . 5372 1 16 . 1 1 4 4 GLU HG3 H 1 2.25 . . 1 . . . . . . . . 5372 1 17 . 1 1 5 5 LYS H H 1 8.00 . . 1 . . . . . . . . 5372 1 18 . 1 1 5 5 LYS HA H 1 3.98 . . 1 . . . . . . . . 5372 1 19 . 1 1 5 5 LYS HB2 H 1 1.80 . . 1 . . . . . . . . 5372 1 20 . 1 1 5 5 LYS HB3 H 1 1.80 . . 1 . . . . . . . . 5372 1 21 . 1 1 5 5 LYS HG2 H 1 1.41 . . 1 . . . . . . . . 5372 1 22 . 1 1 5 5 LYS HG3 H 1 1.53 . . 1 . . . . . . . . 5372 1 23 . 1 1 5 5 LYS HD2 H 1 1.68 . . 2 . . . . . . . . 5372 1 24 . 1 1 5 5 LYS HE2 H 1 3.17 . . 2 . . . . . . . . 5372 1 25 . 1 1 5 5 LYS HZ1 H 1 6.30 . . 1 . . . . . . . . 5372 1 26 . 1 1 5 5 LYS HZ2 H 1 6.30 . . 1 . . . . . . . . 5372 1 27 . 1 1 5 5 LYS HZ3 H 1 6.30 . . 1 . . . . . . . . 5372 1 28 . 1 1 6 6 GLY H H 1 8.82 . . 1 . . . . . . . . 5372 1 29 . 1 1 6 6 GLY HA2 H 1 3.53 . . 1 . . . . . . . . 5372 1 30 . 1 1 6 6 GLY HA3 H 1 4.18 . . 1 . . . . . . . . 5372 1 31 . 1 1 7 7 LYS H H 1 8.00 . . 1 . . . . . . . . 5372 1 32 . 1 1 7 7 LYS HA H 1 2.28 . . 1 . . . . . . . . 5372 1 33 . 1 1 7 7 LYS HB2 H 1 1.80 . . 1 . . . . . . . . 5372 1 34 . 1 1 7 7 LYS HB3 H 1 1.80 . . 1 . . . . . . . . 5372 1 35 . 1 1 7 7 LYS HG2 H 1 1.41 . . 2 . . . . . . . . 5372 1 36 . 1 1 7 7 LYS HG3 H 1 1.53 . . 2 . . . . . . . . 5372 1 37 . 1 1 7 7 LYS HD2 H 1 0.96 . . 2 . . . . . . . . 5372 1 38 . 1 1 8 8 LYS H H 1 7.01 . . 1 . . . . . . . . 5372 1 39 . 1 1 8 8 LYS HA H 1 3.90 . . 1 . . . . . . . . 5372 1 40 . 1 1 8 8 LYS HB2 H 1 1.93 . . 1 . . . . . . . . 5372 1 41 . 1 1 8 8 LYS HB3 H 1 1.93 . . 1 . . . . . . . . 5372 1 42 . 1 1 8 8 LYS HG2 H 1 1.38 . . 2 . . . . . . . . 5372 1 43 . 1 1 8 8 LYS HD2 H 1 1.72 . . 2 . . . . . . . . 5372 1 44 . 1 1 8 8 LYS HE2 H 1 2.83 . . 2 . . . . . . . . 5372 1 45 . 1 1 9 9 ILE H H 1 7.72 . . 1 . . . . . . . . 5372 1 46 . 1 1 9 9 ILE HA H 1 3.78 . . 1 . . . . . . . . 5372 1 47 . 1 1 9 9 ILE HB H 1 2.05 . . 1 . . . . . . . . 5372 1 48 . 1 1 9 9 ILE HG21 H 1 1.30 . . 1 . . . . . . . . 5372 1 49 . 1 1 9 9 ILE HG22 H 1 1.30 . . 1 . . . . . . . . 5372 1 50 . 1 1 9 9 ILE HG23 H 1 1.30 . . 1 . . . . . . . . 5372 1 51 . 1 1 9 9 ILE HG12 H 1 1.09 . . 1 . . . . . . . . 5372 1 52 . 1 1 9 9 ILE HG13 H 1 1.09 . . 1 . . . . . . . . 5372 1 53 . 1 1 10 10 PHE H H 1 8.68 . . 1 . . . . . . . . 5372 1 54 . 1 1 10 10 PHE HA H 1 4.02 . . 1 . . . . . . . . 5372 1 55 . 1 1 10 10 PHE HB2 H 1 2.97 . . 1 . . . . . . . . 5372 1 56 . 1 1 10 10 PHE HB3 H 1 3.10 . . 1 . . . . . . . . 5372 1 57 . 1 1 10 10 PHE HD1 H 1 7.02 . . 1 . . . . . . . . 5372 1 58 . 1 1 10 10 PHE HE1 H 1 6.56 . . 1 . . . . . . . . 5372 1 59 . 1 1 10 10 PHE HZ H 1 6.66 . . 1 . . . . . . . . 5372 1 60 . 1 1 10 10 PHE HE2 H 1 6.25 . . 1 . . . . . . . . 5372 1 61 . 1 1 10 10 PHE HD2 H 1 7.09 . . 1 . . . . . . . . 5372 1 62 . 1 1 11 11 VAL H H 1 8.73 . . 1 . . . . . . . . 5372 1 63 . 1 1 11 11 VAL HA H 1 3.54 . . 1 . . . . . . . . 5372 1 64 . 1 1 11 11 VAL HB H 1 2.17 . . 1 . . . . . . . . 5372 1 65 . 1 1 11 11 VAL HG11 H 1 0.95 . . 1 . . . . . . . . 5372 1 66 . 1 1 11 11 VAL HG12 H 1 0.95 . . 1 . . . . . . . . 5372 1 67 . 1 1 11 11 VAL HG13 H 1 0.95 . . 1 . . . . . . . . 5372 1 68 . 1 1 11 11 VAL HG21 H 1 1.12 . . 1 . . . . . . . . 5372 1 69 . 1 1 11 11 VAL HG22 H 1 1.12 . . 1 . . . . . . . . 5372 1 70 . 1 1 11 11 VAL HG23 H 1 1.12 . . 1 . . . . . . . . 5372 1 71 . 1 1 12 12 GLN H H 1 7.93 . . 1 . . . . . . . . 5372 1 72 . 1 1 12 12 GLN HA H 1 4.19 . . 1 . . . . . . . . 5372 1 73 . 1 1 12 12 GLN HB2 H 1 2.25 . . 1 . . . . . . . . 5372 1 74 . 1 1 12 12 GLN HB3 H 1 2.30 . . 1 . . . . . . . . 5372 1 75 . 1 1 12 12 GLN HG2 H 1 2.65 . . 2 . . . . . . . . 5372 1 76 . 1 1 12 12 GLN HG3 H 1 2.41 . . 2 . . . . . . . . 5372 1 77 . 1 1 13 13 LYS H H 1 8.92 . . 1 . . . . . . . . 5372 1 78 . 1 1 13 13 LYS HA H 1 5.00 . . 1 . . . . . . . . 5372 1 79 . 1 1 13 13 LYS HB2 H 1 2.47 . . 1 . . . . . . . . 5372 1 80 . 1 1 13 13 LYS HB3 H 1 2.47 . . 1 . . . . . . . . 5372 1 81 . 1 1 13 13 LYS HG2 H 1 1.76 . . 2 . . . . . . . . 5372 1 82 . 1 1 13 13 LYS HD2 H 1 2.25 . . 2 . . . . . . . . 5372 1 83 . 1 1 13 13 LYS HD3 H 1 2.30 . . 2 . . . . . . . . 5372 1 84 . 1 1 13 13 LYS HE2 H 1 3.15 . . 2 . . . . . . . . 5372 1 85 . 1 1 14 14 CYS H H 1 8.27 . . 1 . . . . . . . . 5372 1 86 . 1 1 14 14 CYS HA H 1 5.34 . . 1 . . . . . . . . 5372 1 87 . 1 1 14 14 CYS HB2 H 1 1.84 . . 1 . . . . . . . . 5372 1 88 . 1 1 14 14 CYS HB3 H 1 1.09 . . 1 . . . . . . . . 5372 1 89 . 1 1 15 15 ALA H H 1 7.40 . . 1 . . . . . . . . 5372 1 90 . 1 1 15 15 ALA HA H 1 3.92 . . 1 . . . . . . . . 5372 1 91 . 1 1 15 15 ALA HB1 H 1 1.38 . . 1 . . . . . . . . 5372 1 92 . 1 1 15 15 ALA HB2 H 1 1.38 . . 1 . . . . . . . . 5372 1 93 . 1 1 15 15 ALA HB3 H 1 1.38 . . 1 . . . . . . . . 5372 1 94 . 1 1 16 16 GLN H H 1 8.86 . . 1 . . . . . . . . 5372 1 95 . 1 1 16 16 GLN HA H 1 3.96 . . 1 . . . . . . . . 5372 1 96 . 1 1 16 16 GLN HB2 H 1 2.26 . . 1 . . . . . . . . 5372 1 97 . 1 1 16 16 GLN HB3 H 1 2.03 . . 1 . . . . . . . . 5372 1 98 . 1 1 16 16 GLN HG2 H 1 2.50 . . 1 . . . . . . . . 5372 1 99 . 1 1 16 16 GLN HG3 H 1 2.73 . . 1 . . . . . . . . 5372 1 100 . 1 1 16 16 GLN HE21 H 1 7.15 . . 2 . . . . . . . . 5372 1 101 . 1 1 16 16 GLN HE22 H 1 7.70 . . 2 . . . . . . . . 5372 1 102 . 1 1 17 17 CYS H H 1 7.00 . . 1 . . . . . . . . 5372 1 103 . 1 1 17 17 CYS HA H 1 4.18 . . 1 . . . . . . . . 5372 1 104 . 1 1 17 17 CYS HB2 H 1 0.59 . . 1 . . . . . . . . 5372 1 105 . 1 1 17 17 CYS HB3 H 1 1.51 . . 1 . . . . . . . . 5372 1 106 . 1 1 18 18 HIS H H 1 6.37 . . 1 . . . . . . . . 5372 1 107 . 1 1 18 18 HIS HA H 1 3.63 . . 1 . . . . . . . . 5372 1 108 . 1 1 18 18 HIS HB2 H 1 0.74 . . 1 . . . . . . . . 5372 1 109 . 1 1 18 18 HIS HB3 H 1 1.04 . . 1 . . . . . . . . 5372 1 110 . 1 1 18 18 HIS HD1 H 1 9.55 . . 1 . . . . . . . . 5372 1 111 . 1 1 18 18 HIS HD2 H 1 0.08 . . 1 . . . . . . . . 5372 1 112 . 1 1 18 18 HIS HE1 H 1 0.45 . . 1 . . . . . . . . 5372 1 113 . 1 1 19 19 THR H H 1 7.82 . . 1 . . . . . . . . 5372 1 114 . 1 1 19 19 THR HA H 1 4.51 . . 1 . . . . . . . . 5372 1 115 . 1 1 19 19 THR HB H 1 4.42 . . 1 . . . . . . . . 5372 1 116 . 1 1 19 19 THR HG21 H 1 1.07 . . 1 . . . . . . . . 5372 1 117 . 1 1 19 19 THR HG22 H 1 1.07 . . 1 . . . . . . . . 5372 1 118 . 1 1 19 19 THR HG23 H 1 1.07 . . 1 . . . . . . . . 5372 1 119 . 1 1 20 20 VAL H H 1 7.70 . . 1 . . . . . . . . 5372 1 120 . 1 1 20 20 VAL HA H 1 3.91 . . 1 . . . . . . . . 5372 1 121 . 1 1 20 20 VAL HB H 1 1.53 . . 1 . . . . . . . . 5372 1 122 . 1 1 20 20 VAL HG11 H 1 0.40 . . 2 . . . . . . . . 5372 1 123 . 1 1 20 20 VAL HG12 H 1 0.40 . . 2 . . . . . . . . 5372 1 124 . 1 1 20 20 VAL HG13 H 1 0.40 . . 2 . . . . . . . . 5372 1 125 . 1 1 20 20 VAL HG21 H 1 0.00 . . 2 . . . . . . . . 5372 1 126 . 1 1 20 20 VAL HG22 H 1 0.00 . . 2 . . . . . . . . 5372 1 127 . 1 1 20 20 VAL HG23 H 1 0.00 . . 2 . . . . . . . . 5372 1 128 . 1 1 21 21 GLU H H 1 8.91 . . 1 . . . . . . . . 5372 1 129 . 1 1 21 21 GLU HA H 1 4.20 . . 1 . . . . . . . . 5372 1 130 . 1 1 21 21 GLU HB2 H 1 2.27 . . 1 . . . . . . . . 5372 1 131 . 1 1 21 21 GLU HB3 H 1 2.27 . . 1 . . . . . . . . 5372 1 132 . 1 1 22 22 LYS H H 1 8.76 . . 1 . . . . . . . . 5372 1 133 . 1 1 22 22 LYS HA H 1 3.11 . . 1 . . . . . . . . 5372 1 134 . 1 1 22 22 LYS HB2 H 1 1.29 . . 1 . . . . . . . . 5372 1 135 . 1 1 22 22 LYS HB3 H 1 1.29 . . 1 . . . . . . . . 5372 1 136 . 1 1 22 22 LYS HG2 H 1 0.52 . . 2 . . . . . . . . 5372 1 137 . 1 1 23 23 GLY H H 1 9.02 . . 1 . . . . . . . . 5372 1 138 . 1 1 23 23 GLY HA2 H 1 3.49 . . 2 . . . . . . . . 5372 1 139 . 1 1 23 23 GLY HA3 H 1 3.82 . . 2 . . . . . . . . 5372 1 140 . 1 1 24 24 GLY H H 1 7.73 . . 1 . . . . . . . . 5372 1 141 . 1 1 24 24 GLY HA2 H 1 3.09 . . 2 . . . . . . . . 5372 1 142 . 1 1 24 24 GLY HA3 H 1 3.77 . . 2 . . . . . . . . 5372 1 143 . 1 1 25 25 LYS H H 1 8.10 . . 1 . . . . . . . . 5372 1 144 . 1 1 25 25 LYS HA H 1 3.87 . . 1 . . . . . . . . 5372 1 145 . 1 1 25 25 LYS HB2 H 1 1.51 . . 2 . . . . . . . . 5372 1 146 . 1 1 25 25 LYS HB3 H 1 1.70 . . 2 . . . . . . . . 5372 1 147 . 1 1 25 25 LYS HG2 H 1 1.31 . . 2 . . . . . . . . 5372 1 148 . 1 1 25 25 LYS HD2 H 1 1.21 . . 2 . . . . . . . . 5372 1 149 . 1 1 25 25 LYS HE2 H 1 2.86 . . 2 . . . . . . . . 5372 1 150 . 1 1 26 26 HIS H H 1 8.26 . . 1 . . . . . . . . 5372 1 151 . 1 1 26 26 HIS HA H 1 4.45 . . 1 . . . . . . . . 5372 1 152 . 1 1 26 26 HIS HB2 H 1 2.86 . . 1 . . . . . . . . 5372 1 153 . 1 1 26 26 HIS HB3 H 1 3.07 . . 1 . . . . . . . . 5372 1 154 . 1 1 26 26 HIS HD1 H 1 6.97 . . 1 . . . . . . . . 5372 1 155 . 1 1 26 26 HIS HD2 H 1 7.41 . . 1 . . . . . . . . 5372 1 156 . 1 1 27 27 LYS H H 1 7.69 . . 1 . . . . . . . . 5372 1 157 . 1 1 27 27 LYS HA H 1 4.46 . . 1 . . . . . . . . 5372 1 158 . 1 1 27 27 LYS HB2 H 1 1.08 . . 1 . . . . . . . . 5372 1 159 . 1 1 27 27 LYS HB3 H 1 1.08 . . 1 . . . . . . . . 5372 1 160 . 1 1 27 27 LYS HG2 H 1 1.31 . . 2 . . . . . . . . 5372 1 161 . 1 1 28 28 THR H H 1 7.76 . . 1 . . . . . . . . 5372 1 162 . 1 1 28 28 THR HA H 1 4.09 . . 1 . . . . . . . . 5372 1 163 . 1 1 28 28 THR HB H 1 4.20 . . 1 . . . . . . . . 5372 1 164 . 1 1 28 28 THR HG21 H 1 2.06 . . 1 . . . . . . . . 5372 1 165 . 1 1 28 28 THR HG22 H 1 2.06 . . 1 . . . . . . . . 5372 1 166 . 1 1 28 28 THR HG23 H 1 2.06 . . 1 . . . . . . . . 5372 1 167 . 1 1 29 29 GLY H H 1 7.40 . . 1 . . . . . . . . 5372 1 168 . 1 1 29 29 GLY HA2 H 1 3.67 . . 2 . . . . . . . . 5372 1 169 . 1 1 29 29 GLY HA3 H 1 -0.25 . . 2 . . . . . . . . 5372 1 170 . 1 1 30 30 PRO HA H 1 3.59 . . 1 . . . . . . . . 5372 1 171 . 1 1 30 30 PRO HB2 H 1 1.22 . . 1 . . . . . . . . 5372 1 172 . 1 1 30 30 PRO HB3 H 1 0.35 . . 1 . . . . . . . . 5372 1 173 . 1 1 30 30 PRO HG2 H 1 0.53 . . 2 . . . . . . . . 5372 1 174 . 1 1 30 30 PRO HG3 H 1 1.35 . . 2 . . . . . . . . 5372 1 175 . 1 1 30 30 PRO HD2 H 1 1.33 . . 2 . . . . . . . . 5372 1 176 . 1 1 30 30 PRO HD3 H 1 0.90 . . 2 . . . . . . . . 5372 1 177 . 1 1 31 31 ASN H H 1 10.48 . . 1 . . . . . . . . 5372 1 178 . 1 1 31 31 ASN HA H 1 4.06 . . 1 . . . . . . . . 5372 1 179 . 1 1 31 31 ASN HB2 H 1 1.95 . . 2 . . . . . . . . 5372 1 180 . 1 1 31 31 ASN HB3 H 1 2.09 . . 2 . . . . . . . . 5372 1 181 . 1 1 31 31 ASN HD21 H 1 8.05 . . 2 . . . . . . . . 5372 1 182 . 1 1 31 31 ASN HD22 H 1 7.29 . . 2 . . . . . . . . 5372 1 183 . 1 1 32 32 LEU H H 1 7.85 . . 1 . . . . . . . . 5372 1 184 . 1 1 32 32 LEU HA H 1 4.00 . . 1 . . . . . . . . 5372 1 185 . 1 1 32 32 LEU HB2 H 1 1.08 . . 1 . . . . . . . . 5372 1 186 . 1 1 32 32 LEU HB3 H 1 1.42 . . 1 . . . . . . . . 5372 1 187 . 1 1 32 32 LEU HG H 1 0.49 . . 1 . . . . . . . . 5372 1 188 . 1 1 32 32 LEU HD11 H 1 -0.65 . . 2 . . . . . . . . 5372 1 189 . 1 1 32 32 LEU HD12 H 1 -0.65 . . 2 . . . . . . . . 5372 1 190 . 1 1 32 32 LEU HD13 H 1 -0.65 . . 2 . . . . . . . . 5372 1 191 . 1 1 32 32 LEU HD21 H 1 -0.81 . . 2 . . . . . . . . 5372 1 192 . 1 1 32 32 LEU HD22 H 1 -0.81 . . 2 . . . . . . . . 5372 1 193 . 1 1 32 32 LEU HD23 H 1 -0.81 . . 2 . . . . . . . . 5372 1 194 . 1 1 33 33 HIS H H 1 7.50 . . 1 . . . . . . . . 5372 1 195 . 1 1 33 33 HIS HA H 1 3.76 . . 1 . . . . . . . . 5372 1 196 . 1 1 33 33 HIS HB2 H 1 2.95 . . 1 . . . . . . . . 5372 1 197 . 1 1 33 33 HIS HB3 H 1 2.95 . . 1 . . . . . . . . 5372 1 198 . 1 1 33 33 HIS HD1 H 1 6.93 . . 1 . . . . . . . . 5372 1 199 . 1 1 33 33 HIS HD2 H 1 6.84 . . 1 . . . . . . . . 5372 1 200 . 1 1 33 33 HIS HE1 H 1 7.60 . . 1 . . . . . . . . 5372 1 201 . 1 1 34 34 GLY H H 1 8.85 . . 1 . . . . . . . . 5372 1 202 . 1 1 34 34 GLY HA2 H 1 3.90 . . 2 . . . . . . . . 5372 1 203 . 1 1 34 34 GLY HA3 H 1 3.70 . . 2 . . . . . . . . 5372 1 204 . 1 1 35 35 LEU H H 1 7.00 . . 1 . . . . . . . . 5372 1 205 . 1 1 35 35 LEU HA H 1 3.58 . . 1 . . . . . . . . 5372 1 206 . 1 1 35 35 LEU HB2 H 1 2.11 . . 1 . . . . . . . . 5372 1 207 . 1 1 35 35 LEU HB3 H 1 1.51 . . 1 . . . . . . . . 5372 1 208 . 1 1 35 35 LEU HG H 1 1.25 . . 1 . . . . . . . . 5372 1 209 . 1 1 35 35 LEU HD11 H 1 0.59 . . 2 . . . . . . . . 5372 1 210 . 1 1 35 35 LEU HD12 H 1 0.59 . . 2 . . . . . . . . 5372 1 211 . 1 1 35 35 LEU HD13 H 1 0.59 . . 2 . . . . . . . . 5372 1 212 . 1 1 36 36 PHE H H 1 8.63 . . 1 . . . . . . . . 5372 1 213 . 1 1 36 36 PHE HA H 1 3.96 . . 1 . . . . . . . . 5372 1 214 . 1 1 36 36 PHE HB2 H 1 2.82 . . 1 . . . . . . . . 5372 1 215 . 1 1 36 36 PHE HB3 H 1 3.23 . . 1 . . . . . . . . 5372 1 216 . 1 1 36 36 PHE HD1 H 1 7.34 . . 1 . . . . . . . . 5372 1 217 . 1 1 36 36 PHE HD2 H 1 7.34 . . 1 . . . . . . . . 5372 1 218 . 1 1 36 36 PHE HE1 H 1 6.84 . . 1 . . . . . . . . 5372 1 219 . 1 1 36 36 PHE HE2 H 1 6.84 . . 1 . . . . . . . . 5372 1 220 . 1 1 36 36 PHE HZ H 1 7.08 . . 1 . . . . . . . . 5372 1 221 . 1 1 37 37 GLY H H 1 9.42 . . 1 . . . . . . . . 5372 1 222 . 1 1 37 37 GLY HA2 H 1 3.48 . . 1 . . . . . . . . 5372 1 223 . 1 1 37 37 GLY HA3 H 1 4.45 . . 1 . . . . . . . . 5372 1 224 . 1 1 38 38 ARG H H 1 8.33 . . 1 . . . . . . . . 5372 1 225 . 1 1 38 38 ARG HA H 1 4.70 . . 1 . . . . . . . . 5372 1 226 . 1 1 38 38 ARG HB2 H 1 2.07 . . 2 . . . . . . . . 5372 1 227 . 1 1 38 38 ARG HB3 H 1 2.16 . . 2 . . . . . . . . 5372 1 228 . 1 1 38 38 ARG HG2 H 1 2.30 . . 2 . . . . . . . . 5372 1 229 . 1 1 38 38 ARG HG3 H 1 1.89 . . 2 . . . . . . . . 5372 1 230 . 1 1 38 38 ARG HD2 H 1 3.15 . . 2 . . . . . . . . 5372 1 231 . 1 1 38 38 ARG HE H 1 7.20 . . 1 . . . . . . . . 5372 1 232 . 1 1 38 38 ARG HH11 H 1 7.71 . . 1 . . . . . . . . 5372 1 233 . 1 1 38 38 ARG HH12 H 1 7.71 . . 1 . . . . . . . . 5372 1 234 . 1 1 39 39 LYS H H 1 7.97 . . 1 . . . . . . . . 5372 1 235 . 1 1 39 39 LYS HA H 1 4.96 . . 1 . . . . . . . . 5372 1 236 . 1 1 39 39 LYS HB2 H 1 1.61 . . 2 . . . . . . . . 5372 1 237 . 1 1 39 39 LYS HB3 H 1 1.75 . . 2 . . . . . . . . 5372 1 238 . 1 1 39 39 LYS HG2 H 1 1.57 . . 2 . . . . . . . . 5372 1 239 . 1 1 39 39 LYS HG3 H 1 1.52 . . 2 . . . . . . . . 5372 1 240 . 1 1 39 39 LYS HD2 H 1 1.43 . . 2 . . . . . . . . 5372 1 241 . 1 1 39 39 LYS HD3 H 1 1.47 . . 2 . . . . . . . . 5372 1 242 . 1 1 39 39 LYS HE2 H 1 2.88 . . 2 . . . . . . . . 5372 1 243 . 1 1 40 40 THR H H 1 7.41 . . 1 . . . . . . . . 5372 1 244 . 1 1 40 40 THR HA H 1 4.52 . . 1 . . . . . . . . 5372 1 245 . 1 1 40 40 THR HB H 1 4.47 . . 1 . . . . . . . . 5372 1 246 . 1 1 40 40 THR HG21 H 1 0.85 . . 1 . . . . . . . . 5372 1 247 . 1 1 40 40 THR HG22 H 1 0.85 . . 1 . . . . . . . . 5372 1 248 . 1 1 40 40 THR HG23 H 1 0.85 . . 1 . . . . . . . . 5372 1 249 . 1 1 41 41 GLY H H 1 8.41 . . 1 . . . . . . . . 5372 1 250 . 1 1 41 41 GLY HA2 H 1 3.25 . . 2 . . . . . . . . 5372 1 251 . 1 1 41 41 GLY HA3 H 1 1.51 . . 2 . . . . . . . . 5372 1 252 . 1 1 42 42 GLN H H 1 8.50 . . 1 . . . . . . . . 5372 1 253 . 1 1 42 42 GLN HA H 1 4.49 . . 1 . . . . . . . . 5372 1 254 . 1 1 42 42 GLN HB2 H 1 1.86 . . 1 . . . . . . . . 5372 1 255 . 1 1 42 42 GLN HB3 H 1 1.86 . . 1 . . . . . . . . 5372 1 256 . 1 1 42 42 GLN HG2 H 1 2.29 . . 2 . . . . . . . . 5372 1 257 . 1 1 42 42 GLN HG3 H 1 2.45 . . 2 . . . . . . . . 5372 1 258 . 1 1 43 43 ALA H H 1 8.51 . . 1 . . . . . . . . 5372 1 259 . 1 1 43 43 ALA HA H 1 4.65 . . 1 . . . . . . . . 5372 1 260 . 1 1 43 43 ALA HB1 H 1 1.53 . . 1 . . . . . . . . 5372 1 261 . 1 1 43 43 ALA HB2 H 1 1.53 . . 1 . . . . . . . . 5372 1 262 . 1 1 43 43 ALA HB3 H 1 1.53 . . 1 . . . . . . . . 5372 1 263 . 1 1 44 44 PRO HA H 1 4.06 . . 1 . . . . . . . . 5372 1 264 . 1 1 44 44 PRO HB2 H 1 2.04 . . 1 . . . . . . . . 5372 1 265 . 1 1 44 44 PRO HB3 H 1 2.04 . . 1 . . . . . . . . 5372 1 266 . 1 1 44 44 PRO HG2 H 1 2.10 . . 2 . . . . . . . . 5372 1 267 . 1 1 44 44 PRO HD2 H 1 3.81 . . 2 . . . . . . . . 5372 1 268 . 1 1 44 44 PRO HD3 H 1 4.15 . . 2 . . . . . . . . 5372 1 269 . 1 1 45 45 GLY H H 1 9.03 . . 1 . . . . . . . . 5372 1 270 . 1 1 45 45 GLY HA2 H 1 4.30 . . 2 . . . . . . . . 5372 1 271 . 1 1 45 45 GLY HA3 H 1 3.82 . . 2 . . . . . . . . 5372 1 272 . 1 1 46 46 PHE H H 1 7.15 . . 1 . . . . . . . . 5372 1 273 . 1 1 46 46 PHE HA H 1 4.18 . . 1 . . . . . . . . 5372 1 274 . 1 1 46 46 PHE HB2 H 1 1.06 . . 1 . . . . . . . . 5372 1 275 . 1 1 46 46 PHE HB3 H 1 2.34 . . 1 . . . . . . . . 5372 1 276 . 1 1 46 46 PHE HD1 H 1 6.34 . . 1 . . . . . . . . 5372 1 277 . 1 1 46 46 PHE HE1 H 1 6.88 . . 1 . . . . . . . . 5372 1 278 . 1 1 46 46 PHE HZ H 1 7.71 . . 1 . . . . . . . . 5372 1 279 . 1 1 46 46 PHE HE2 H 1 7.41 . . 1 . . . . . . . . 5372 1 280 . 1 1 46 46 PHE HD2 H 1 4.97 . . 1 . . . . . . . . 5372 1 281 . 1 1 47 47 THR H H 1 6.96 . . 1 . . . . . . . . 5372 1 282 . 1 1 47 47 THR HA H 1 4.21 . . 1 . . . . . . . . 5372 1 283 . 1 1 47 47 THR HB H 1 3.74 . . 1 . . . . . . . . 5372 1 284 . 1 1 47 47 THR HG21 H 1 1.09 . . 1 . . . . . . . . 5372 1 285 . 1 1 47 47 THR HG22 H 1 1.09 . . 1 . . . . . . . . 5372 1 286 . 1 1 47 47 THR HG23 H 1 1.09 . . 1 . . . . . . . . 5372 1 287 . 1 1 48 48 TYR H H 1 8.27 . . 1 . . . . . . . . 5372 1 288 . 1 1 48 48 TYR HA H 1 5.21 . . 1 . . . . . . . . 5372 1 289 . 1 1 48 48 TYR HB2 H 1 2.79 . . 2 . . . . . . . . 5372 1 290 . 1 1 48 48 TYR HB3 H 1 3.68 . . 2 . . . . . . . . 5372 1 291 . 1 1 48 48 TYR HD1 H 1 7.99 . . 1 . . . . . . . . 5372 1 292 . 1 1 48 48 TYR HE1 H 1 7.09 . . 1 . . . . . . . . 5372 1 293 . 1 1 48 48 TYR HE2 H 1 7.32 . . 1 . . . . . . . . 5372 1 294 . 1 1 48 48 TYR HD2 H 1 7.48 . . 1 . . . . . . . . 5372 1 295 . 1 1 48 48 TYR HH H 1 8.70 . . 1 . . . . . . . . 5372 1 296 . 1 1 49 49 THR H H 1 10.22 . . 1 . . . . . . . . 5372 1 297 . 1 1 49 49 THR HA H 1 4.44 . . 1 . . . . . . . . 5372 1 298 . 1 1 49 49 THR HB H 1 4.71 . . 1 . . . . . . . . 5372 1 299 . 1 1 49 49 THR HG21 H 1 1.77 . . 1 . . . . . . . . 5372 1 300 . 1 1 49 49 THR HG22 H 1 1.77 . . 1 . . . . . . . . 5372 1 301 . 1 1 49 49 THR HG23 H 1 1.77 . . 1 . . . . . . . . 5372 1 302 . 1 1 49 49 THR HG1 H 1 8.32 . . 1 . . . . . . . . 5372 1 303 . 1 1 50 50 ASP H H 1 8.68 . . 1 . . . . . . . . 5372 1 304 . 1 1 50 50 ASP HA H 1 4.35 . . 1 . . . . . . . . 5372 1 305 . 1 1 50 50 ASP HB2 H 1 2.57 . . 1 . . . . . . . . 5372 1 306 . 1 1 50 50 ASP HB3 H 1 2.57 . . 1 . . . . . . . . 5372 1 307 . 1 1 51 51 ALA H H 1 7.85 . . 1 . . . . . . . . 5372 1 308 . 1 1 51 51 ALA HA H 1 4.01 . . 1 . . . . . . . . 5372 1 309 . 1 1 51 51 ALA HB1 H 1 1.25 . . 1 . . . . . . . . 5372 1 310 . 1 1 51 51 ALA HB2 H 1 1.25 . . 1 . . . . . . . . 5372 1 311 . 1 1 51 51 ALA HB3 H 1 1.25 . . 1 . . . . . . . . 5372 1 312 . 1 1 52 52 ASN H H 1 8.35 . . 1 . . . . . . . . 5372 1 313 . 1 1 52 52 ASN HA H 1 4.22 . . 1 . . . . . . . . 5372 1 314 . 1 1 52 52 ASN HB2 H 1 3.08 . . 1 . . . . . . . . 5372 1 315 . 1 1 52 52 ASN HB3 H 1 3.08 . . 1 . . . . . . . . 5372 1 316 . 1 1 53 53 LYS H H 1 8.00 . . 1 . . . . . . . . 5372 1 317 . 1 1 53 53 LYS HA H 1 3.54 . . 1 . . . . . . . . 5372 1 318 . 1 1 53 53 LYS HB2 H 1 1.86 . . 1 . . . . . . . . 5372 1 319 . 1 1 53 53 LYS HB3 H 1 1.86 . . 1 . . . . . . . . 5372 1 320 . 1 1 53 53 LYS HG2 H 1 1.40 . . 2 . . . . . . . . 5372 1 321 . 1 1 53 53 LYS HE2 H 1 3.16 . . 2 . . . . . . . . 5372 1 322 . 1 1 54 54 ASN H H 1 8.57 . . 1 . . . . . . . . 5372 1 323 . 1 1 54 54 ASN HA H 1 4.50 . . 1 . . . . . . . . 5372 1 324 . 1 1 54 54 ASN HB2 H 1 2.75 . . 2 . . . . . . . . 5372 1 325 . 1 1 54 54 ASN HB3 H 1 2.73 . . 2 . . . . . . . . 5372 1 326 . 1 1 55 55 LYS H H 1 7.44 . . 1 . . . . . . . . 5372 1 327 . 1 1 55 55 LYS HA H 1 4.02 . . 1 . . . . . . . . 5372 1 328 . 1 1 55 55 LYS HB2 H 1 2.08 . . 1 . . . . . . . . 5372 1 329 . 1 1 55 55 LYS HB3 H 1 1.91 . . 1 . . . . . . . . 5372 1 330 . 1 1 55 55 LYS HG2 H 1 1.53 . . 2 . . . . . . . . 5372 1 331 . 1 1 55 55 LYS HD2 H 1 2.30 . . 2 . . . . . . . . 5372 1 332 . 1 1 55 55 LYS HE2 H 1 3.46 . . 2 . . . . . . . . 5372 1 333 . 1 1 56 56 GLY H H 1 7.07 . . 1 . . . . . . . . 5372 1 334 . 1 1 56 56 GLY HA2 H 1 3.80 . . 1 . . . . . . . . 5372 1 335 . 1 1 56 56 GLY HA3 H 1 3.70 . . 1 . . . . . . . . 5372 1 336 . 1 1 57 57 ILE H H 1 6.36 . . 1 . . . . . . . . 5372 1 337 . 1 1 57 57 ILE HA H 1 4.37 . . 1 . . . . . . . . 5372 1 338 . 1 1 57 57 ILE HB H 1 1.81 . . 1 . . . . . . . . 5372 1 339 . 1 1 57 57 ILE HG21 H 1 0.73 . . 1 . . . . . . . . 5372 1 340 . 1 1 57 57 ILE HG22 H 1 0.73 . . 1 . . . . . . . . 5372 1 341 . 1 1 57 57 ILE HG23 H 1 0.73 . . 1 . . . . . . . . 5372 1 342 . 1 1 57 57 ILE HG12 H 1 0.47 . . 2 . . . . . . . . 5372 1 343 . 1 1 57 57 ILE HG13 H 1 0.86 . . 2 . . . . . . . . 5372 1 344 . 1 1 57 57 ILE HD11 H 1 -0.62 . . 1 . . . . . . . . 5372 1 345 . 1 1 57 57 ILE HD12 H 1 -0.62 . . 1 . . . . . . . . 5372 1 346 . 1 1 57 57 ILE HD13 H 1 -0.62 . . 1 . . . . . . . . 5372 1 347 . 1 1 58 58 THR H H 1 8.00 . . 1 . . . . . . . . 5372 1 348 . 1 1 58 58 THR HA H 1 4.18 . . 1 . . . . . . . . 5372 1 349 . 1 1 58 58 THR HB H 1 3.76 . . 1 . . . . . . . . 5372 1 350 . 1 1 58 58 THR HG21 H 1 0.96 . . 1 . . . . . . . . 5372 1 351 . 1 1 58 58 THR HG22 H 1 0.96 . . 1 . . . . . . . . 5372 1 352 . 1 1 58 58 THR HG23 H 1 0.96 . . 1 . . . . . . . . 5372 1 353 . 1 1 59 59 TRP H H 1 8.99 . . 1 . . . . . . . . 5372 1 354 . 1 1 59 59 TRP HA H 1 4.85 . . 1 . . . . . . . . 5372 1 355 . 1 1 59 59 TRP HB2 H 1 3.82 . . 2 . . . . . . . . 5372 1 356 . 1 1 59 59 TRP HB3 H 1 2.48 . . 2 . . . . . . . . 5372 1 357 . 1 1 59 59 TRP HD1 H 1 6.95 . . 1 . . . . . . . . 5372 1 358 . 1 1 59 59 TRP HE3 H 1 7.56 . . 1 . . . . . . . . 5372 1 359 . 1 1 59 59 TRP HE1 H 1 9.98 . . 1 . . . . . . . . 5372 1 360 . 1 1 59 59 TRP HZ3 H 1 6.65 . . 1 . . . . . . . . 5372 1 361 . 1 1 59 59 TRP HZ2 H 1 7.01 . . 1 . . . . . . . . 5372 1 362 . 1 1 59 59 TRP HH2 H 1 5.69 . . 1 . . . . . . . . 5372 1 363 . 1 1 60 60 LYS H H 1 8.14 . . 1 . . . . . . . . 5372 1 364 . 1 1 60 60 LYS HA H 1 4.39 . . 1 . . . . . . . . 5372 1 365 . 1 1 60 60 LYS HB2 H 1 2.42 . . 1 . . . . . . . . 5372 1 366 . 1 1 60 60 LYS HB3 H 1 2.04 . . 1 . . . . . . . . 5372 1 367 . 1 1 60 60 LYS HG2 H 1 1.50 . . 2 . . . . . . . . 5372 1 368 . 1 1 60 60 LYS HD2 H 1 1.68 . . 2 . . . . . . . . 5372 1 369 . 1 1 60 60 LYS HD3 H 1 1.75 . . 2 . . . . . . . . 5372 1 370 . 1 1 60 60 LYS HE2 H 1 2.97 . . 2 . . . . . . . . 5372 1 371 . 1 1 60 60 LYS HE3 H 1 3.09 . . 2 . . . . . . . . 5372 1 372 . 1 1 61 61 GLU H H 1 10.83 . . 1 . . . . . . . . 5372 1 373 . 1 1 61 61 GLU HA H 1 3.91 . . 1 . . . . . . . . 5372 1 374 . 1 1 61 61 GLU HB2 H 1 2.65 . . 1 . . . . . . . . 5372 1 375 . 1 1 61 61 GLU HB3 H 1 2.65 . . 1 . . . . . . . . 5372 1 376 . 1 1 61 61 GLU HG2 H 1 2.25 . . 2 . . . . . . . . 5372 1 377 . 1 1 62 62 GLU H H 1 9.70 . . 1 . . . . . . . . 5372 1 378 . 1 1 62 62 GLU HA H 1 4.06 . . 1 . . . . . . . . 5372 1 379 . 1 1 62 62 GLU HB2 H 1 2.12 . . 1 . . . . . . . . 5372 1 380 . 1 1 62 62 GLU HB3 H 1 2.12 . . 1 . . . . . . . . 5372 1 381 . 1 1 62 62 GLU HG2 H 1 2.40 . . 2 . . . . . . . . 5372 1 382 . 1 1 63 63 THR H H 1 7.15 . . 1 . . . . . . . . 5372 1 383 . 1 1 63 63 THR HA H 1 4.31 . . 1 . . . . . . . . 5372 1 384 . 1 1 63 63 THR HB H 1 4.48 . . 1 . . . . . . . . 5372 1 385 . 1 1 63 63 THR HG21 H 1 1.37 . . 1 . . . . . . . . 5372 1 386 . 1 1 63 63 THR HG22 H 1 1.37 . . 1 . . . . . . . . 5372 1 387 . 1 1 63 63 THR HG23 H 1 1.37 . . 1 . . . . . . . . 5372 1 388 . 1 1 63 63 THR HG1 H 1 5.17 . . 1 . . . . . . . . 5372 1 389 . 1 1 64 64 LEU H H 1 8.84 . . 1 . . . . . . . . 5372 1 390 . 1 1 64 64 LEU HA H 1 4.31 . . 1 . . . . . . . . 5372 1 391 . 1 1 64 64 LEU HB2 H 1 2.04 . . 1 . . . . . . . . 5372 1 392 . 1 1 64 64 LEU HB3 H 1 2.04 . . 1 . . . . . . . . 5372 1 393 . 1 1 64 64 LEU HG H 1 1.89 . . 1 . . . . . . . . 5372 1 394 . 1 1 64 64 LEU HD11 H 1 0.71 . . 2 . . . . . . . . 5372 1 395 . 1 1 64 64 LEU HD12 H 1 0.71 . . 2 . . . . . . . . 5372 1 396 . 1 1 64 64 LEU HD13 H 1 0.71 . . 2 . . . . . . . . 5372 1 397 . 1 1 64 64 LEU HD21 H 1 0.45 . . 2 . . . . . . . . 5372 1 398 . 1 1 64 64 LEU HD22 H 1 0.45 . . 2 . . . . . . . . 5372 1 399 . 1 1 64 64 LEU HD23 H 1 0.45 . . 2 . . . . . . . . 5372 1 400 . 1 1 65 65 MET H H 1 8.44 . . 1 . . . . . . . . 5372 1 401 . 1 1 65 65 MET HA H 1 3.95 . . 1 . . . . . . . . 5372 1 402 . 1 1 65 65 MET HB2 H 1 2.29 . . 1 . . . . . . . . 5372 1 403 . 1 1 65 65 MET HB3 H 1 2.29 . . 1 . . . . . . . . 5372 1 404 . 1 1 65 65 MET HG2 H 1 2.74 . . 2 . . . . . . . . 5372 1 405 . 1 1 65 65 MET HG3 H 1 2.60 . . 2 . . . . . . . . 5372 1 406 . 1 1 65 65 MET HE1 H 1 2.07 . . 1 . . . . . . . . 5372 1 407 . 1 1 65 65 MET HE2 H 1 2.07 . . 1 . . . . . . . . 5372 1 408 . 1 1 65 65 MET HE3 H 1 2.07 . . 1 . . . . . . . . 5372 1 409 . 1 1 66 66 GLU H H 1 6.71 . . 1 . . . . . . . . 5372 1 410 . 1 1 66 66 GLU HA H 1 4.01 . . 1 . . . . . . . . 5372 1 411 . 1 1 66 66 GLU HB2 H 1 1.53 . . 1 . . . . . . . . 5372 1 412 . 1 1 66 66 GLU HB3 H 1 1.72 . . 1 . . . . . . . . 5372 1 413 . 1 1 66 66 GLU HG2 H 1 1.94 . . 2 . . . . . . . . 5372 1 414 . 1 1 66 66 GLU HG3 H 1 2.24 . . 2 . . . . . . . . 5372 1 415 . 1 1 67 67 TYR H H 1 8.17 . . 1 . . . . . . . . 5372 1 416 . 1 1 67 67 TYR HA H 1 3.59 . . 1 . . . . . . . . 5372 1 417 . 1 1 67 67 TYR HB2 H 1 3.32 . . 1 . . . . . . . . 5372 1 418 . 1 1 67 67 TYR HB3 H 1 2.68 . . 1 . . . . . . . . 5372 1 419 . 1 1 67 67 TYR HD1 H 1 0.73 . . 1 . . . . . . . . 5372 1 420 . 1 1 67 67 TYR HE1 H 1 0.08 . . 1 . . . . . . . . 5372 1 421 . 1 1 67 67 TYR HE2 H 1 0.44 . . 1 . . . . . . . . 5372 1 422 . 1 1 67 67 TYR HD2 H 1 0.92 . . 1 . . . . . . . . 5372 1 423 . 1 1 67 67 TYR HH H 1 3.07 . . 1 . . . . . . . . 5372 1 424 . 1 1 68 68 LEU H H 1 8.26 . . 1 . . . . . . . . 5372 1 425 . 1 1 68 68 LEU HA H 1 3.07 . . 1 . . . . . . . . 5372 1 426 . 1 1 68 68 LEU HB2 H 1 1.70 . . 1 . . . . . . . . 5372 1 427 . 1 1 68 68 LEU HB3 H 1 1.70 . . 1 . . . . . . . . 5372 1 428 . 1 1 68 68 LEU HG H 1 1.86 . . 1 . . . . . . . . 5372 1 429 . 1 1 68 68 LEU HD11 H 1 0.32 . . 2 . . . . . . . . 5372 1 430 . 1 1 68 68 LEU HD12 H 1 0.32 . . 2 . . . . . . . . 5372 1 431 . 1 1 68 68 LEU HD13 H 1 0.32 . . 2 . . . . . . . . 5372 1 432 . 1 1 68 68 LEU HD21 H 1 1.06 . . 2 . . . . . . . . 5372 1 433 . 1 1 68 68 LEU HD22 H 1 1.06 . . 2 . . . . . . . . 5372 1 434 . 1 1 68 68 LEU HD23 H 1 1.06 . . 2 . . . . . . . . 5372 1 435 . 1 1 69 69 GLU H H 1 6.84 . . 1 . . . . . . . . 5372 1 436 . 1 1 69 69 GLU HA H 1 3.93 . . 1 . . . . . . . . 5372 1 437 . 1 1 69 69 GLU HB2 H 1 1.72 . . 2 . . . . . . . . 5372 1 438 . 1 1 69 69 GLU HB3 H 1 2.01 . . 2 . . . . . . . . 5372 1 439 . 1 1 69 69 GLU HG2 H 1 2.07 . . 2 . . . . . . . . 5372 1 440 . 1 1 69 69 GLU HG3 H 1 2.19 . . 2 . . . . . . . . 5372 1 441 . 1 1 70 70 ASN H H 1 6.17 . . 1 . . . . . . . . 5372 1 442 . 1 1 70 70 ASN HA H 1 4.22 . . 1 . . . . . . . . 5372 1 443 . 1 1 70 70 ASN HB2 H 1 2.80 . . 2 . . . . . . . . 5372 1 444 . 1 1 70 70 ASN HB3 H 1 2.78 . . 2 . . . . . . . . 5372 1 445 . 1 1 71 71 PRO HA H 1 3.94 . . 1 . . . . . . . . 5372 1 446 . 1 1 71 71 PRO HB2 H 1 1.40 . . 1 . . . . . . . . 5372 1 447 . 1 1 71 71 PRO HB3 H 1 0.93 . . 1 . . . . . . . . 5372 1 448 . 1 1 71 71 PRO HG2 H 1 -0.01 . . 2 . . . . . . . . 5372 1 449 . 1 1 71 71 PRO HG3 H 1 0.41 . . 2 . . . . . . . . 5372 1 450 . 1 1 71 71 PRO HD2 H 1 3.01 . . 2 . . . . . . . . 5372 1 451 . 1 1 71 71 PRO HD3 H 1 2.68 . . 2 . . . . . . . . 5372 1 452 . 1 1 72 72 LYS H H 1 7.61 . . 1 . . . . . . . . 5372 1 453 . 1 1 72 72 LYS HA H 1 3.76 . . 1 . . . . . . . . 5372 1 454 . 1 1 72 72 LYS HB2 H 1 1.51 . . 1 . . . . . . . . 5372 1 455 . 1 1 72 72 LYS HB3 H 1 1.66 . . 1 . . . . . . . . 5372 1 456 . 1 1 72 72 LYS HG2 H 1 1.24 . . 2 . . . . . . . . 5372 1 457 . 1 1 72 72 LYS HD2 H 1 1.12 . . 2 . . . . . . . . 5372 1 458 . 1 1 72 72 LYS HE2 H 1 2.79 . . 2 . . . . . . . . 5372 1 459 . 1 1 73 73 LYS H H 1 6.93 . . 1 . . . . . . . . 5372 1 460 . 1 1 73 73 LYS HA H 1 3.93 . . 1 . . . . . . . . 5372 1 461 . 1 1 73 73 LYS HB2 H 1 1.62 . . 1 . . . . . . . . 5372 1 462 . 1 1 73 73 LYS HB3 H 1 1.53 . . 1 . . . . . . . . 5372 1 463 . 1 1 73 73 LYS HG2 H 1 1.35 . . 2 . . . . . . . . 5372 1 464 . 1 1 73 73 LYS HE2 H 1 2.87 . . 2 . . . . . . . . 5372 1 465 . 1 1 74 74 TYR H H 1 7.30 . . 1 . . . . . . . . 5372 1 466 . 1 1 74 74 TYR HA H 1 4.36 . . 1 . . . . . . . . 5372 1 467 . 1 1 74 74 TYR HB2 H 1 3.08 . . 2 . . . . . . . . 5372 1 468 . 1 1 74 74 TYR HB3 H 1 3.21 . . 2 . . . . . . . . 5372 1 469 . 1 1 74 74 TYR HD1 H 1 7.19 . . 1 . . . . . . . . 5372 1 470 . 1 1 74 74 TYR HE1 H 1 6.59 . . 1 . . . . . . . . 5372 1 471 . 1 1 75 75 ILE H H 1 8.26 . . 1 . . . . . . . . 5372 1 472 . 1 1 75 75 ILE HA H 1 4.07 . . 1 . . . . . . . . 5372 1 473 . 1 1 75 75 ILE HB H 1 1.89 . . 1 . . . . . . . . 5372 1 474 . 1 1 75 75 ILE HG21 H 1 0.61 . . 1 . . . . . . . . 5372 1 475 . 1 1 75 75 ILE HG22 H 1 0.61 . . 1 . . . . . . . . 5372 1 476 . 1 1 75 75 ILE HG23 H 1 0.61 . . 1 . . . . . . . . 5372 1 477 . 1 1 75 75 ILE HG12 H 1 1.50 . . 2 . . . . . . . . 5372 1 478 . 1 1 75 75 ILE HG13 H 1 1.80 . . 2 . . . . . . . . 5372 1 479 . 1 1 75 75 ILE HD11 H 1 1.03 . . 1 . . . . . . . . 5372 1 480 . 1 1 75 75 ILE HD12 H 1 1.03 . . 1 . . . . . . . . 5372 1 481 . 1 1 75 75 ILE HD13 H 1 1.03 . . 1 . . . . . . . . 5372 1 482 . 1 1 76 76 PRO HA H 1 4.52 . . 1 . . . . . . . . 5372 1 483 . 1 1 76 76 PRO HB2 H 1 2.19 . . 2 . . . . . . . . 5372 1 484 . 1 1 76 76 PRO HB3 H 1 1.74 . . 2 . . . . . . . . 5372 1 485 . 1 1 76 76 PRO HG2 H 1 1.92 . . 2 . . . . . . . . 5372 1 486 . 1 1 76 76 PRO HD2 H 1 3.35 . . 1 . . . . . . . . 5372 1 487 . 1 1 76 76 PRO HD3 H 1 3.16 . . 1 . . . . . . . . 5372 1 488 . 1 1 77 77 GLY H H 1 8.52 . . 1 . . . . . . . . 5372 1 489 . 1 1 77 77 GLY HA2 H 1 4.17 . . 2 . . . . . . . . 5372 1 490 . 1 1 77 77 GLY HA3 H 1 3.57 . . 2 . . . . . . . . 5372 1 491 . 1 1 78 78 THR H H 1 8.08 . . 1 . . . . . . . . 5372 1 492 . 1 1 78 78 THR HA H 1 4.48 . . 1 . . . . . . . . 5372 1 493 . 1 1 78 78 THR HB H 1 4.24 . . 1 . . . . . . . . 5372 1 494 . 1 1 78 78 THR HG21 H 1 0.77 . . 1 . . . . . . . . 5372 1 495 . 1 1 78 78 THR HG22 H 1 0.77 . . 1 . . . . . . . . 5372 1 496 . 1 1 78 78 THR HG23 H 1 0.77 . . 1 . . . . . . . . 5372 1 497 . 1 1 78 78 THR HG1 H 1 8.38 . . 1 . . . . . . . . 5372 1 498 . 1 1 79 79 LYS H H 1 7.87 . . 1 . . . . . . . . 5372 1 499 . 1 1 79 79 LYS HA H 1 4.62 . . 1 . . . . . . . . 5372 1 500 . 1 1 79 79 LYS HB2 H 1 1.96 . . 1 . . . . . . . . 5372 1 501 . 1 1 79 79 LYS HB3 H 1 2.27 . . 1 . . . . . . . . 5372 1 502 . 1 1 79 79 LYS HG2 H 1 1.77 . . 2 . . . . . . . . 5372 1 503 . 1 1 79 79 LYS HG3 H 1 2.10 . . 2 . . . . . . . . 5372 1 504 . 1 1 79 79 LYS HD2 H 1 1.90 . . 2 . . . . . . . . 5372 1 505 . 1 1 79 79 LYS HD3 H 1 1.70 . . 2 . . . . . . . . 5372 1 506 . 1 1 79 79 LYS HE2 H 1 3.55 . . 2 . . . . . . . . 5372 1 507 . 1 1 80 80 MET H H 1 6.99 . . 1 . . . . . . . . 5372 1 508 . 1 1 80 80 MET HA H 1 3.07 . . 1 . . . . . . . . 5372 1 509 . 1 1 80 80 MET HB2 H 1 -2.61 . . 1 . . . . . . . . 5372 1 510 . 1 1 80 80 MET HB3 H 1 -0.27 . . 1 . . . . . . . . 5372 1 511 . 1 1 80 80 MET HG2 H 1 -1.92 . . 1 . . . . . . . . 5372 1 512 . 1 1 80 80 MET HG3 H 1 -3.80 . . 1 . . . . . . . . 5372 1 513 . 1 1 80 80 MET HE1 H 1 -3.33 . . 1 . . . . . . . . 5372 1 514 . 1 1 80 80 MET HE2 H 1 -3.33 . . 1 . . . . . . . . 5372 1 515 . 1 1 80 80 MET HE3 H 1 -3.33 . . 1 . . . . . . . . 5372 1 516 . 1 1 81 81 ILE H H 1 7.61 . . 1 . . . . . . . . 5372 1 517 . 1 1 81 81 ILE HA H 1 3.55 . . 1 . . . . . . . . 5372 1 518 . 1 1 81 81 ILE HB H 1 2.05 . . 1 . . . . . . . . 5372 1 519 . 1 1 81 81 ILE HG21 H 1 1.11 . . 1 . . . . . . . . 5372 1 520 . 1 1 81 81 ILE HG22 H 1 1.11 . . 1 . . . . . . . . 5372 1 521 . 1 1 81 81 ILE HG23 H 1 1.11 . . 1 . . . . . . . . 5372 1 522 . 1 1 82 82 PHE H H 1 6.40 . . 1 . . . . . . . . 5372 1 523 . 1 1 82 82 PHE HA H 1 4.25 . . 1 . . . . . . . . 5372 1 524 . 1 1 82 82 PHE HB2 H 1 0.54 . . 1 . . . . . . . . 5372 1 525 . 1 1 82 82 PHE HB3 H 1 2.06 . . 1 . . . . . . . . 5372 1 526 . 1 1 82 82 PHE HD1 H 1 6.66 . . 1 . . . . . . . . 5372 1 527 . 1 1 82 82 PHE HE1 H 1 7.36 . . 1 . . . . . . . . 5372 1 528 . 1 1 82 82 PHE HZ H 1 7.19 . . 1 . . . . . . . . 5372 1 529 . 1 1 83 83 ALA H H 1 8.14 . . 1 . . . . . . . . 5372 1 530 . 1 1 83 83 ALA HA H 1 3.58 . . 1 . . . . . . . . 5372 1 531 . 1 1 83 83 ALA HB1 H 1 1.07 . . 1 . . . . . . . . 5372 1 532 . 1 1 83 83 ALA HB2 H 1 1.07 . . 1 . . . . . . . . 5372 1 533 . 1 1 83 83 ALA HB3 H 1 1.07 . . 1 . . . . . . . . 5372 1 534 . 1 1 84 84 GLY H H 1 8.75 . . 1 . . . . . . . . 5372 1 535 . 1 1 84 84 GLY HA2 H 1 4.22 . . 2 . . . . . . . . 5372 1 536 . 1 1 84 84 GLY HA3 H 1 2.94 . . 2 . . . . . . . . 5372 1 537 . 1 1 85 85 ILE H H 1 8.42 . . 1 . . . . . . . . 5372 1 538 . 1 1 85 85 ILE HA H 1 4.23 . . 1 . . . . . . . . 5372 1 539 . 1 1 85 85 ILE HB H 1 1.47 . . 1 . . . . . . . . 5372 1 540 . 1 1 85 85 ILE HG21 H 1 1.05 . . 1 . . . . . . . . 5372 1 541 . 1 1 85 85 ILE HG22 H 1 1.05 . . 1 . . . . . . . . 5372 1 542 . 1 1 85 85 ILE HG23 H 1 1.05 . . 1 . . . . . . . . 5372 1 543 . 1 1 85 85 ILE HG12 H 1 1.28 . . 2 . . . . . . . . 5372 1 544 . 1 1 85 85 ILE HG13 H 1 1.70 . . 2 . . . . . . . . 5372 1 545 . 1 1 85 85 ILE HD11 H 1 1.01 . . 1 . . . . . . . . 5372 1 546 . 1 1 85 85 ILE HD12 H 1 1.01 . . 1 . . . . . . . . 5372 1 547 . 1 1 85 85 ILE HD13 H 1 1.01 . . 1 . . . . . . . . 5372 1 548 . 1 1 86 86 LYS H H 1 8.49 . . 1 . . . . . . . . 5372 1 549 . 1 1 86 86 LYS HA H 1 4.06 . . 1 . . . . . . . . 5372 1 550 . 1 1 86 86 LYS HB2 H 1 1.88 . . 1 . . . . . . . . 5372 1 551 . 1 1 86 86 LYS HB3 H 1 1.88 . . 1 . . . . . . . . 5372 1 552 . 1 1 86 86 LYS HG2 H 1 1.52 . . 2 . . . . . . . . 5372 1 553 . 1 1 86 86 LYS HD2 H 1 1.31 . . 2 . . . . . . . . 5372 1 554 . 1 1 87 87 LYS H H 1 8.26 . . 1 . . . . . . . . 5372 1 555 . 1 1 87 87 LYS HA H 1 4.32 . . 1 . . . . . . . . 5372 1 556 . 1 1 87 87 LYS HB2 H 1 1.61 . . 2 . . . . . . . . 5372 1 557 . 1 1 87 87 LYS HB3 H 1 1.72 . . 2 . . . . . . . . 5372 1 558 . 1 1 87 87 LYS HG2 H 1 1.86 . . 2 . . . . . . . . 5372 1 559 . 1 1 87 87 LYS HE2 H 1 3.07 . . 2 . . . . . . . . 5372 1 560 . 1 1 88 88 LYS H H 1 9.03 . . 1 . . . . . . . . 5372 1 561 . 1 1 88 88 LYS HA H 1 3.69 . . 1 . . . . . . . . 5372 1 562 . 1 1 88 88 LYS HB2 H 1 1.88 . . 1 . . . . . . . . 5372 1 563 . 1 1 88 88 LYS HB3 H 1 1.88 . . 1 . . . . . . . . 5372 1 564 . 1 1 88 88 LYS HG2 H 1 1.63 . . 2 . . . . . . . . 5372 1 565 . 1 1 88 88 LYS HG3 H 1 1.31 . . 2 . . . . . . . . 5372 1 566 . 1 1 89 89 THR H H 1 8.28 . . 1 . . . . . . . . 5372 1 567 . 1 1 89 89 THR HA H 1 4.06 . . 1 . . . . . . . . 5372 1 568 . 1 1 89 89 THR HB H 1 4.23 . . 1 . . . . . . . . 5372 1 569 . 1 1 89 89 THR HG21 H 1 1.33 . . 1 . . . . . . . . 5372 1 570 . 1 1 89 89 THR HG22 H 1 1.33 . . 1 . . . . . . . . 5372 1 571 . 1 1 89 89 THR HG23 H 1 1.33 . . 1 . . . . . . . . 5372 1 572 . 1 1 90 90 GLU H H 1 6.33 . . 1 . . . . . . . . 5372 1 573 . 1 1 90 90 GLU HA H 1 4.25 . . 1 . . . . . . . . 5372 1 574 . 1 1 90 90 GLU HB2 H 1 2.01 . . 1 . . . . . . . . 5372 1 575 . 1 1 90 90 GLU HB3 H 1 2.05 . . 1 . . . . . . . . 5372 1 576 . 1 1 90 90 GLU HG2 H 1 2.34 . . 2 . . . . . . . . 5372 1 577 . 1 1 91 91 ARG H H 1 7.44 . . 1 . . . . . . . . 5372 1 578 . 1 1 91 91 ARG HA H 1 3.86 . . 1 . . . . . . . . 5372 1 579 . 1 1 91 91 ARG HB2 H 1 2.16 . . 1 . . . . . . . . 5372 1 580 . 1 1 91 91 ARG HB3 H 1 2.16 . . 1 . . . . . . . . 5372 1 581 . 1 1 91 91 ARG HD2 H 1 3.26 . . 2 . . . . . . . . 5372 1 582 . 1 1 91 91 ARG HD3 H 1 3.31 . . 2 . . . . . . . . 5372 1 583 . 1 1 91 91 ARG HE H 1 6.23 . . 1 . . . . . . . . 5372 1 584 . 1 1 91 91 ARG HH11 H 1 6.82 . . 1 . . . . . . . . 5372 1 585 . 1 1 91 91 ARG HH12 H 1 6.82 . . 1 . . . . . . . . 5372 1 586 . 1 1 92 92 GLU H H 1 8.49 . . 1 . . . . . . . . 5372 1 587 . 1 1 92 92 GLU HA H 1 3.87 . . 1 . . . . . . . . 5372 1 588 . 1 1 92 92 GLU HB2 H 1 2.45 . . 1 . . . . . . . . 5372 1 589 . 1 1 92 92 GLU HB3 H 1 2.45 . . 1 . . . . . . . . 5372 1 590 . 1 1 92 92 GLU HG2 H 1 2.29 . . 2 . . . . . . . . 5372 1 591 . 1 1 92 92 GLU HG3 H 1 2.17 . . 2 . . . . . . . . 5372 1 592 . 1 1 93 93 ASP H H 1 8.47 . . 1 . . . . . . . . 5372 1 593 . 1 1 93 93 ASP HA H 1 4.24 . . 1 . . . . . . . . 5372 1 594 . 1 1 93 93 ASP HB2 H 1 2.74 . . 2 . . . . . . . . 5372 1 595 . 1 1 93 93 ASP HB3 H 1 2.66 . . 2 . . . . . . . . 5372 1 596 . 1 1 94 94 LEU H H 1 8.31 . . 1 . . . . . . . . 5372 1 597 . 1 1 94 94 LEU HA H 1 4.28 . . 1 . . . . . . . . 5372 1 598 . 1 1 94 94 LEU HB2 H 1 2.28 . . 1 . . . . . . . . 5372 1 599 . 1 1 94 94 LEU HB3 H 1 2.28 . . 1 . . . . . . . . 5372 1 600 . 1 1 94 94 LEU HG H 1 1.86 . . 1 . . . . . . . . 5372 1 601 . 1 1 94 94 LEU HD11 H 1 1.52 . . 1 . . . . . . . . 5372 1 602 . 1 1 94 94 LEU HD12 H 1 1.52 . . 1 . . . . . . . . 5372 1 603 . 1 1 94 94 LEU HD13 H 1 1.52 . . 1 . . . . . . . . 5372 1 604 . 1 1 94 94 LEU HD21 H 1 1.45 . . 1 . . . . . . . . 5372 1 605 . 1 1 94 94 LEU HD22 H 1 1.45 . . 1 . . . . . . . . 5372 1 606 . 1 1 94 94 LEU HD23 H 1 1.45 . . 1 . . . . . . . . 5372 1 607 . 1 1 95 95 ILE H H 1 8.97 . . 1 . . . . . . . . 5372 1 608 . 1 1 95 95 ILE HA H 1 3.69 . . 1 . . . . . . . . 5372 1 609 . 1 1 95 95 ILE HB H 1 2.09 . . 1 . . . . . . . . 5372 1 610 . 1 1 95 95 ILE HG21 H 1 1.17 . . 1 . . . . . . . . 5372 1 611 . 1 1 95 95 ILE HG22 H 1 1.17 . . 1 . . . . . . . . 5372 1 612 . 1 1 95 95 ILE HG23 H 1 1.17 . . 1 . . . . . . . . 5372 1 613 . 1 1 95 95 ILE HG12 H 1 2.00 . . 2 . . . . . . . . 5372 1 614 . 1 1 95 95 ILE HD11 H 1 0.94 . . 1 . . . . . . . . 5372 1 615 . 1 1 95 95 ILE HD12 H 1 0.94 . . 1 . . . . . . . . 5372 1 616 . 1 1 95 95 ILE HD13 H 1 0.94 . . 1 . . . . . . . . 5372 1 617 . 1 1 96 96 ALA H H 1 8.20 . . 1 . . . . . . . . 5372 1 618 . 1 1 96 96 ALA HA H 1 4.07 . . 1 . . . . . . . . 5372 1 619 . 1 1 96 96 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 5372 1 620 . 1 1 96 96 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 5372 1 621 . 1 1 96 96 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 5372 1 622 . 1 1 97 97 TYR H H 1 8.13 . . 1 . . . . . . . . 5372 1 623 . 1 1 97 97 TYR HA H 1 4.23 . . 1 . . . . . . . . 5372 1 624 . 1 1 97 97 TYR HB2 H 1 3.10 . . 1 . . . . . . . . 5372 1 625 . 1 1 97 97 TYR HB3 H 1 3.65 . . 1 . . . . . . . . 5372 1 626 . 1 1 97 97 TYR HD1 H 1 6.55 . . 1 . . . . . . . . 5372 1 627 . 1 1 97 97 TYR HE1 H 1 5.50 . . 1 . . . . . . . . 5372 1 628 . 1 1 97 97 TYR HE2 H 1 6.68 . . 1 . . . . . . . . 5372 1 629 . 1 1 97 97 TYR HD2 H 1 7.09 . . 1 . . . . . . . . 5372 1 630 . 1 1 98 98 LEU H H 1 9.11 . . 1 . . . . . . . . 5372 1 631 . 1 1 98 98 LEU HA H 1 3.42 . . 1 . . . . . . . . 5372 1 632 . 1 1 98 98 LEU HB2 H 1 2.30 . . 1 . . . . . . . . 5372 1 633 . 1 1 98 98 LEU HB3 H 1 2.30 . . 1 . . . . . . . . 5372 1 634 . 1 1 98 98 LEU HG H 1 2.19 . . 1 . . . . . . . . 5372 1 635 . 1 1 98 98 LEU HD11 H 1 1.07 . . 1 . . . . . . . . 5372 1 636 . 1 1 98 98 LEU HD12 H 1 1.07 . . 1 . . . . . . . . 5372 1 637 . 1 1 98 98 LEU HD13 H 1 1.07 . . 1 . . . . . . . . 5372 1 638 . 1 1 98 98 LEU HD21 H 1 0.66 . . 1 . . . . . . . . 5372 1 639 . 1 1 98 98 LEU HD22 H 1 0.66 . . 1 . . . . . . . . 5372 1 640 . 1 1 98 98 LEU HD23 H 1 0.66 . . 1 . . . . . . . . 5372 1 641 . 1 1 99 99 LYS H H 1 8.94 . . 1 . . . . . . . . 5372 1 642 . 1 1 99 99 LYS HA H 1 2.64 . . 1 . . . . . . . . 5372 1 643 . 1 1 99 99 LYS HB2 H 1 1.29 . . 1 . . . . . . . . 5372 1 644 . 1 1 99 99 LYS HB3 H 1 1.55 . . 1 . . . . . . . . 5372 1 645 . 1 1 99 99 LYS HG2 H 1 0.73 . . 2 . . . . . . . . 5372 1 646 . 1 1 99 99 LYS HG3 H 1 0.34 . . 2 . . . . . . . . 5372 1 647 . 1 1 99 99 LYS HE2 H 1 2.45 . . 2 . . . . . . . . 5372 1 648 . 1 1 100 100 LYS H H 1 6.84 . . 1 . . . . . . . . 5372 1 649 . 1 1 100 100 LYS HA H 1 4.05 . . 1 . . . . . . . . 5372 1 650 . 1 1 100 100 LYS HB2 H 1 1.73 . . 1 . . . . . . . . 5372 1 651 . 1 1 100 100 LYS HB3 H 1 1.73 . . 1 . . . . . . . . 5372 1 652 . 1 1 100 100 LYS HG2 H 1 1.20 . . 2 . . . . . . . . 5372 1 653 . 1 1 100 100 LYS HG3 H 1 1.65 . . 2 . . . . . . . . 5372 1 654 . 1 1 100 100 LYS HD2 H 1 1.33 . . 2 . . . . . . . . 5372 1 655 . 1 1 100 100 LYS HE2 H 1 2.84 . . 2 . . . . . . . . 5372 1 656 . 1 1 101 101 ALA H H 1 8.60 . . 1 . . . . . . . . 5372 1 657 . 1 1 101 101 ALA HA H 1 3.84 . . 1 . . . . . . . . 5372 1 658 . 1 1 101 101 ALA HB1 H 1 0.54 . . 1 . . . . . . . . 5372 1 659 . 1 1 101 101 ALA HB2 H 1 0.54 . . 1 . . . . . . . . 5372 1 660 . 1 1 101 101 ALA HB3 H 1 0.54 . . 1 . . . . . . . . 5372 1 661 . 1 1 102 102 THR H H 1 7.89 . . 1 . . . . . . . . 5372 1 662 . 1 1 102 102 THR HA H 1 4.08 . . 1 . . . . . . . . 5372 1 663 . 1 1 102 102 THR HB H 1 4.49 . . 1 . . . . . . . . 5372 1 664 . 1 1 102 102 THR HG21 H 1 0.98 . . 1 . . . . . . . . 5372 1 665 . 1 1 102 102 THR HG22 H 1 0.98 . . 1 . . . . . . . . 5372 1 666 . 1 1 102 102 THR HG23 H 1 0.98 . . 1 . . . . . . . . 5372 1 667 . 1 1 103 103 ASN H H 1 7.02 . . 1 . . . . . . . . 5372 1 668 . 1 1 103 103 ASN HA H 1 4.83 . . 1 . . . . . . . . 5372 1 669 . 1 1 103 103 ASN HB2 H 1 2.50 . . 2 . . . . . . . . 5372 1 670 . 1 1 103 103 ASN HB3 H 1 2.81 . . 2 . . . . . . . . 5372 1 671 . 1 1 103 103 ASN HD21 H 1 7.92 . . 2 . . . . . . . . 5372 1 672 . 1 1 103 103 ASN HD22 H 1 6.57 . . 2 . . . . . . . . 5372 1 673 . 1 1 104 104 GLU H H 1 7.22 . . 1 . . . . . . . . 5372 1 674 . 1 1 104 104 GLU HA H 1 4.21 . . 1 . . . . . . . . 5372 1 675 . 1 1 104 104 GLU HB2 H 1 1.92 . . 2 . . . . . . . . 5372 1 676 . 1 1 104 104 GLU HB3 H 1 1.97 . . 2 . . . . . . . . 5372 1 677 . 1 1 104 104 GLU HG2 H 1 2.27 . . 2 . . . . . . . . 5372 1 stop_ save_ ######################## # Coupling constants # ######################## save_J-values_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J-values_set_1 _Coupling_constant_list.Entry_ID 5372 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H 591.1 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 5372 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 2 2 ASP HA H 1 . . 1 1 2 2 ASP H H 1 . 5.0 . . 1.5 . . . . . . . . . . . 5372 1 2 3JHNHA . 1 1 3 3 VAL HA H 1 . . 1 1 3 3 VAL H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 3 3JHNHA . 1 1 4 4 GLU HA H 1 . . 1 1 4 4 GLU H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 4 3JHNHA . 1 1 5 5 LYS HA H 1 . . 1 1 5 5 LYS H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 5 3JHNHA . 1 1 7 7 LYS HA H 1 . . 1 1 7 7 LYS H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 6 3JHNHA . 1 1 8 8 LYS HA H 1 . . 1 1 8 8 LYS H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 7 3JHNHA . 1 1 10 10 PHE HA H 1 . . 1 1 10 10 PHE H H 1 . 4.4 . . 1.5 . . . . . . . . . . . 5372 1 8 3JHNHA . 1 1 11 11 VAL HA H 1 . . 1 1 11 11 VAL H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 9 3JHNHA . 1 1 15 15 ALA HA H 1 . . 1 1 15 15 ALA H H 1 . 4.5 . . 1.5 . . . . . . . . . . . 5372 1 10 3JHNHA . 1 1 17 17 CYS HA H 1 . . 1 1 17 17 CYS H H 1 . 6.5 . . 1.5 . . . . . . . . . . . 5372 1 11 3JHNHA . 1 1 18 18 HIS HA H 1 . . 1 1 18 18 HIS H H 1 . 6.9 . . 1.5 . . . . . . . . . . . 5372 1 12 3JHNHA . 1 1 20 20 VAL HA H 1 . . 1 1 20 20 VAL H H 1 . 7.1 . . 1.5 . . . . . . . . . . . 5372 1 13 3JHNHA . 1 1 22 22 LYS HA H 1 . . 1 1 22 22 LYS H H 1 . 5.5 . . 1.5 . . . . . . . . . . . 5372 1 14 3JHNHA . 1 1 25 25 LYS HA H 1 . . 1 1 25 25 LYS H H 1 . 4.5 . . 1.5 . . . . . . . . . . . 5372 1 15 3JHNHA . 1 1 26 26 HIS HA H 1 . . 1 1 26 26 HIS H H 1 . 6.0 . . 1.5 . . . . . . . . . . . 5372 1 16 3JHNHA . 1 1 27 27 LYS HA H 1 . . 1 1 27 27 LYS H H 1 . 7.0 . . 1.5 . . . . . . . . . . . 5372 1 17 3JHNHA . 1 1 28 28 THR HA H 1 . . 1 1 28 28 THR H H 1 . 5.5 . . 1.5 . . . . . . . . . . . 5372 1 18 3JHNHA . 1 1 31 31 ASN HA H 1 . . 1 1 31 31 ASN H H 1 . 7.0 . . 1.5 . . . . . . . . . . . 5372 1 19 3JHNHA . 1 1 32 32 LEU HA H 1 . . 1 1 32 32 LEU H H 1 . 6.5 . . 1.5 . . . . . . . . . . . 5372 1 20 3JHNHA . 1 1 33 33 HIS HA H 1 . . 1 1 33 33 HIS H H 1 . 5.0 . . 1.5 . . . . . . . . . . . 5372 1 21 3JHNHA . 1 1 36 36 PHE HA H 1 . . 1 1 36 36 PHE H H 1 . 6.0 . . 1.5 . . . . . . . . . . . 5372 1 22 3JHNHA . 1 1 38 38 ARG HA H 1 . . 1 1 38 38 ARG H H 1 . 6.0 . . 1.5 . . . . . . . . . . . 5372 1 23 3JHNHA . 1 1 39 39 LYS HA H 1 . . 1 1 39 39 LYS H H 1 . 6.0 . . 1.5 . . . . . . . . . . . 5372 1 24 3JHNHA . 1 1 42 42 GLN HA H 1 . . 1 1 42 42 GLN H H 1 . 7.0 . . 1.5 . . . . . . . . . . . 5372 1 25 3JHNHA . 1 1 43 43 ALA HA H 1 . . 1 1 43 43 ALA H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 26 3JHNHA . 1 1 46 46 PHE HA H 1 . . 1 1 46 46 PHE H H 1 . 7.0 . . 1.5 . . . . . . . . . . . 5372 1 27 3JHNHA . 1 1 47 47 THR HA H 1 . . 1 1 47 47 THR H H 1 . 6.0 . . 1.5 . . . . . . . . . . . 5372 1 28 3JHNHA . 1 1 48 48 TYR HA H 1 . . 1 1 48 48 TYR H H 1 . 9.0 . . 1.5 . . . . . . . . . . . 5372 1 29 3JHNHA . 1 1 49 49 THR HA H 1 . . 1 1 49 49 THR H H 1 . 6.5 . . 1.5 . . . . . . . . . . . 5372 1 30 3JHNHA . 1 1 50 50 ASP HA H 1 . . 1 1 50 50 ASP H H 1 . 5.0 . . 1.5 . . . . . . . . . . . 5372 1 31 3JHNHA . 1 1 52 52 ASN HA H 1 . . 1 1 52 52 ASN H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 32 3JHNHA . 1 1 53 53 LYS HA H 1 . . 1 1 53 53 LYS H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 33 3JHNHA . 1 1 54 54 ASN HA H 1 . . 1 1 54 54 ASN H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 34 3JHNHA . 1 1 55 55 LYS HA H 1 . . 1 1 55 55 LYS H H 1 . 5.0 . . 1.5 . . . . . . . . . . . 5372 1 35 3JHNHA . 1 1 57 57 ILE HA H 1 . . 1 1 57 57 ILE H H 1 . 3.5 . . 1.5 . . . . . . . . . . . 5372 1 36 3JHNHA . 1 1 58 58 THR HA H 1 . . 1 1 58 58 THR H H 1 . 5.5 . . 1.5 . . . . . . . . . . . 5372 1 37 3JHNHA . 1 1 59 59 TRP HA H 1 . . 1 1 59 59 TRP H H 1 . 5.0 . . 1.5 . . . . . . . . . . . 5372 1 38 3JHNHA . 1 1 60 60 LYS HA H 1 . . 1 1 60 60 LYS H H 1 . 5.0 . . 1.5 . . . . . . . . . . . 5372 1 39 3JHNHA . 1 1 61 61 GLU HA H 1 . . 1 1 61 61 GLU H H 1 . 4.5 . . 1.5 . . . . . . . . . . . 5372 1 40 3JHNHA . 1 1 62 62 GLU HA H 1 . . 1 1 62 62 GLU H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 41 3JHNHA . 1 1 63 63 THR HA H 1 . . 1 1 63 63 THR H H 1 . 5.0 . . 1.5 . . . . . . . . . . . 5372 1 42 3JHNHA . 1 1 64 64 LEU HA H 1 . . 1 1 64 64 LEU H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 43 3JHNHA . 1 1 65 65 MET HA H 1 . . 1 1 65 65 MET H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 44 3JHNHA . 1 1 66 66 GLU HA H 1 . . 1 1 66 66 GLU H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 45 3JHNHA . 1 1 67 67 TYR HA H 1 . . 1 1 67 67 TYR H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 46 3JHNHA . 1 1 68 68 LEU HA H 1 . . 1 1 68 68 LEU H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 47 3JHNHA . 1 1 69 69 GLU HA H 1 . . 1 1 69 69 GLU H H 1 . 5.5 . . 1.5 . . . . . . . . . . . 5372 1 48 3JHNHA . 1 1 70 70 ASN HA H 1 . . 1 1 70 70 ASN H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 49 3JHNHA . 1 1 72 72 LYS HA H 1 . . 1 1 72 72 LYS H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 50 3JHNHA . 1 1 73 73 LYS HA H 1 . . 1 1 73 73 LYS H H 1 . 5.0 . . 1.5 . . . . . . . . . . . 5372 1 51 3JHNHA . 1 1 74 74 TYR HA H 1 . . 1 1 74 74 TYR H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 52 3JHNHA . 1 1 79 79 LYS HA H 1 . . 1 1 79 79 LYS H H 1 . 6.5 . . 1.5 . . . . . . . . . . . 5372 1 53 3JHNHA . 1 1 80 80 MET HA H 1 . . 1 1 80 80 MET H H 1 . 6.0 . . 1.5 . . . . . . . . . . . 5372 1 54 3JHAHB . 1 1 80 80 MET HA H 1 . . 1 1 80 80 MET HB2 H 1 . 8.2 . . 2.0 . . . . . . . . . . . 5372 1 55 3JHAHB . 1 1 80 80 MET HA H 1 . . 1 1 80 80 MET HB3 H 1 . 12.9 . . 2.0 . . . . . . . . . . . 5372 1 56 3JHNHA . 1 1 81 81 ILE HA H 1 . . 1 1 81 81 ILE H H 1 . 6.0 . . 1.5 . . . . . . . . . . . 5372 1 57 3JHNHA . 1 1 82 82 PHE HA H 1 . . 1 1 82 82 PHE H H 1 . 4.9 . . 1.5 . . . . . . . . . . . 5372 1 58 3JHNHA . 1 1 83 83 ALA HA H 1 . . 1 1 83 83 ALA H H 1 . 5.0 . . 1.5 . . . . . . . . . . . 5372 1 59 3JHNHA . 1 1 85 85 ILE HA H 1 . . 1 1 85 85 ILE H H 1 . 7.0 . . 1.5 . . . . . . . . . . . 5372 1 60 3JHNHA . 1 1 87 87 LYS HA H 1 . . 1 1 87 87 LYS H H 1 . 5.0 . . 1.5 . . . . . . . . . . . 5372 1 61 3JHNHA . 1 1 88 88 LYS HA H 1 . . 1 1 88 88 LYS H H 1 . 5.0 . . 1.5 . . . . . . . . . . . 5372 1 62 3JHNHA . 1 1 90 90 GLU HA H 1 . . 1 1 90 90 GLU H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 63 3JHNHA . 1 1 91 91 ARG HA H 1 . . 1 1 91 91 ARG H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 64 3JHNHA . 1 1 92 92 GLU HA H 1 . . 1 1 92 92 GLU H H 1 . 4.5 . . 1.5 . . . . . . . . . . . 5372 1 65 3JHNHA . 1 1 93 93 ASP HA H 1 . . 1 1 93 93 ASP H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 66 3JHNHA . 1 1 94 94 LEU HA H 1 . . 1 1 94 94 LEU H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 67 3JHNHA . 1 1 95 95 ILE HA H 1 . . 1 1 95 95 ILE H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 68 3JHNHA . 1 1 97 97 TYR HA H 1 . . 1 1 97 97 TYR H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 69 3JHNHA . 1 1 98 98 LEU HA H 1 . . 1 1 98 98 LEU H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 70 3JHNHA . 1 1 99 99 LYS HA H 1 . . 1 1 99 99 LYS H H 1 . 5.0 . . 1.5 . . . . . . . . . . . 5372 1 71 3JHNHA . 1 1 102 102 THR HA H 1 . . 1 1 102 102 THR H H 1 . 4.0 . . 1.5 . . . . . . . . . . . 5372 1 72 3JHNHA . 1 1 103 103 ASN HA H 1 . . 1 1 103 103 ASN H H 1 . 5.9 . . 1.5 . . . . . . . . . . . 5372 1 73 3JHNHA . 1 1 104 104 GLU HA H 1 . . 1 1 104 104 GLU H H 1 . 4.9 . . 1.5 . . . . . . . . . . . 5372 1 stop_ save_