data_4837 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4837 _Entry.Title ; Solution Structure of Methylophilus methylotrophus Cytochrome C'': Insights into the Structural Basis of Heme-ligand Detachment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-09-20 _Entry.Accession_date 2000-09-20 _Entry.Last_release_date 2001-07-11 _Entry.Original_release_date 2001-07-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 L. Brennan . . . 4837 2 D. Turner . L. . 4837 3 P. Fareleira . . . 4837 4 H. Santos . . . 4837 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 4837 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 885 4837 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 . . 2001-07-11 2000-09-20 original author . 4837 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4837 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21226872 _Citation.DOI . _Citation.PubMed_ID 11327772 _Citation.Full_citation . _Citation.Title ; Solution Structure of Methylophilus methylotrophus Cytochrome C'': Insights into the Structural Basis of Heme-ligand Detachment ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 308 _Citation.Journal_issue 2 _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 353 _Citation.Page_last 365 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 L. Brennan . . . 4837 1 2 D. Turner . L. . 4837 1 3 P. Fareleira . . . 4837 1 4 H. Santos . . . 4837 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Cytochrome C''' 4837 1 Hemeprotein 4837 1 'NMR structure' 4837 1 'REDOX-BOHR effect' 4837 1 'Heme-Ligand detachment' 4837 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_CYTOCHROME_C _Assembly.Sf_category assembly _Assembly.Sf_framecode CYTOCHROME_C _Assembly.Entry_ID 4837 _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 yes _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 4837 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 $cytochrome . . . native . . . . . 4837 1 2 'Heme C' 2 $HEC_ox . . . native . . . . . 4837 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 'metal coordination' single . 2 . 2 HEC_ox 1 1 CAB . 1 . 1 CYS 49 49 SG . . . . . . . . . . 4837 1 2 'metal coordination' single . 2 . 2 HEC_ox 1 1 CAC . 1 . 1 CYS 52 52 SG . . . . . . . . . . 4837 1 3 'metal coordination' single . 2 . 2 HEC_ox 1 1 FE . 1 . 1 HIS 95 95 NE2 . . . . . . . . . . 4837 1 4 'metal coordination' single . 2 . 2 HEC_ox 1 1 FE . 1 . 1 HIS 53 53 NE2 . . . . . . . . . . 4837 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1e8e . . . . . . 4837 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'CYTOCHROME C''' system 4837 1 'CYTOCHROME C''' abbreviation 4837 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytochrome _Entity.Sf_category entity _Entity.Sf_framecode cytochrome _Entity.Entry_ID 4837 _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 ; DVTNAEKLVYKYTNIAHSAN PMYEAPSITDGKIFFNRKFK TPSGKEAACASCHTNNPANV GKNIVTGKEIPPLAPRVNTK RFTDIDKVEDEFTKHCNDIL GADCSPSEKANFIAYLLTET KPTK ; _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 124 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 15000 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-29 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1E8E . "Solution Structure Of Methylophilus Methylotrophus Cytochrome C''. Insights Into The Structural Basis Of Haem- Ligand Detachmen" . . . . . 100.00 124 100.00 100.00 2.10e-84 . . . . 4837 1 2 no PDB 1GU2 . 'Crystal Structure Of Oxidized Cytochrome C" From Methylophilus Methylotrophus' . . . . . 100.00 124 100.00 100.00 2.10e-84 . . . . 4837 1 3 no PDB 1OAE . 'Crystal Structure Of The Reduced Form Of Cytochrome C" From Methylophilus Methylotrophus' . . . . . 100.00 124 100.00 100.00 2.10e-84 . . . . 4837 1 4 no GB AAB27865 . 'ferricytochrome c" {N-terminal} [Methylophilus methylotrophus, NCIB 10515, Peptide Partial, 61 aa]' . . . . . 50.00 61 98.39 98.39 1.43e-33 . . . . 4837 1 5 no GB AAF13764 . "cytochrome c'' [Methylophilus methylotrophus]" . . . . . 100.00 144 100.00 100.00 1.04e-84 . . . . 4837 1 6 no REF WP_018987197 . "cytochrome C [Methylophilus methylotrophus]" . . . . . 100.00 144 100.00 100.00 1.04e-84 . . . . 4837 1 7 no SP Q9RQB9 . "RecName: Full=Cytochrome c''; Flags: Precursor [Methylophilus methylotrophus]" . . . . . 100.00 144 100.00 100.00 1.04e-84 . . . . 4837 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CYTOCHROME C''' common 4837 1 'CYTOCHROME C''' abbreviation 4837 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ASP . 4837 1 2 . VAL . 4837 1 3 . THR . 4837 1 4 . ASN . 4837 1 5 . ALA . 4837 1 6 . GLU . 4837 1 7 . LYS . 4837 1 8 . LEU . 4837 1 9 . VAL . 4837 1 10 . TYR . 4837 1 11 . LYS . 4837 1 12 . TYR . 4837 1 13 . THR . 4837 1 14 . ASN . 4837 1 15 . ILE . 4837 1 16 . ALA . 4837 1 17 . HIS . 4837 1 18 . SER . 4837 1 19 . ALA . 4837 1 20 . ASN . 4837 1 21 . PRO . 4837 1 22 . MET . 4837 1 23 . TYR . 4837 1 24 . GLU . 4837 1 25 . ALA . 4837 1 26 . PRO . 4837 1 27 . SER . 4837 1 28 . ILE . 4837 1 29 . THR . 4837 1 30 . ASP . 4837 1 31 . GLY . 4837 1 32 . LYS . 4837 1 33 . ILE . 4837 1 34 . PHE . 4837 1 35 . PHE . 4837 1 36 . ASN . 4837 1 37 . ARG . 4837 1 38 . LYS . 4837 1 39 . PHE . 4837 1 40 . LYS . 4837 1 41 . THR . 4837 1 42 . PRO . 4837 1 43 . SER . 4837 1 44 . GLY . 4837 1 45 . LYS . 4837 1 46 . GLU . 4837 1 47 . ALA . 4837 1 48 . ALA . 4837 1 49 . CYS . 4837 1 50 . ALA . 4837 1 51 . SER . 4837 1 52 . CYS . 4837 1 53 . HIS . 4837 1 54 . THR . 4837 1 55 . ASN . 4837 1 56 . ASN . 4837 1 57 . PRO . 4837 1 58 . ALA . 4837 1 59 . ASN . 4837 1 60 . VAL . 4837 1 61 . GLY . 4837 1 62 . LYS . 4837 1 63 . ASN . 4837 1 64 . ILE . 4837 1 65 . VAL . 4837 1 66 . THR . 4837 1 67 . GLY . 4837 1 68 . LYS . 4837 1 69 . GLU . 4837 1 70 . ILE . 4837 1 71 . PRO . 4837 1 72 . PRO . 4837 1 73 . LEU . 4837 1 74 . ALA . 4837 1 75 . PRO . 4837 1 76 . ARG . 4837 1 77 . VAL . 4837 1 78 . ASN . 4837 1 79 . THR . 4837 1 80 . LYS . 4837 1 81 . ARG . 4837 1 82 . PHE . 4837 1 83 . THR . 4837 1 84 . ASP . 4837 1 85 . ILE . 4837 1 86 . ASP . 4837 1 87 . LYS . 4837 1 88 . VAL . 4837 1 89 . GLU . 4837 1 90 . ASP . 4837 1 91 . GLU . 4837 1 92 . PHE . 4837 1 93 . THR . 4837 1 94 . LYS . 4837 1 95 . HIS . 4837 1 96 . CYS . 4837 1 97 . ASN . 4837 1 98 . ASP . 4837 1 99 . ILE . 4837 1 100 . LEU . 4837 1 101 . GLY . 4837 1 102 . ALA . 4837 1 103 . ASP . 4837 1 104 . CYS . 4837 1 105 . SER . 4837 1 106 . PRO . 4837 1 107 . SER . 4837 1 108 . GLU . 4837 1 109 . LYS . 4837 1 110 . ALA . 4837 1 111 . ASN . 4837 1 112 . PHE . 4837 1 113 . ILE . 4837 1 114 . ALA . 4837 1 115 . TYR . 4837 1 116 . LEU . 4837 1 117 . LEU . 4837 1 118 . THR . 4837 1 119 . GLU . 4837 1 120 . THR . 4837 1 121 . LYS . 4837 1 122 . PRO . 4837 1 123 . THR . 4837 1 124 . LYS . 4837 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ASP 1 1 4837 1 . VAL 2 2 4837 1 . THR 3 3 4837 1 . ASN 4 4 4837 1 . ALA 5 5 4837 1 . GLU 6 6 4837 1 . LYS 7 7 4837 1 . LEU 8 8 4837 1 . VAL 9 9 4837 1 . TYR 10 10 4837 1 . LYS 11 11 4837 1 . TYR 12 12 4837 1 . THR 13 13 4837 1 . ASN 14 14 4837 1 . ILE 15 15 4837 1 . ALA 16 16 4837 1 . HIS 17 17 4837 1 . SER 18 18 4837 1 . ALA 19 19 4837 1 . ASN 20 20 4837 1 . PRO 21 21 4837 1 . MET 22 22 4837 1 . TYR 23 23 4837 1 . GLU 24 24 4837 1 . ALA 25 25 4837 1 . PRO 26 26 4837 1 . SER 27 27 4837 1 . ILE 28 28 4837 1 . THR 29 29 4837 1 . ASP 30 30 4837 1 . GLY 31 31 4837 1 . LYS 32 32 4837 1 . ILE 33 33 4837 1 . PHE 34 34 4837 1 . PHE 35 35 4837 1 . ASN 36 36 4837 1 . ARG 37 37 4837 1 . LYS 38 38 4837 1 . PHE 39 39 4837 1 . LYS 40 40 4837 1 . THR 41 41 4837 1 . PRO 42 42 4837 1 . SER 43 43 4837 1 . GLY 44 44 4837 1 . LYS 45 45 4837 1 . GLU 46 46 4837 1 . ALA 47 47 4837 1 . ALA 48 48 4837 1 . CYS 49 49 4837 1 . ALA 50 50 4837 1 . SER 51 51 4837 1 . CYS 52 52 4837 1 . HIS 53 53 4837 1 . THR 54 54 4837 1 . ASN 55 55 4837 1 . ASN 56 56 4837 1 . PRO 57 57 4837 1 . ALA 58 58 4837 1 . ASN 59 59 4837 1 . VAL 60 60 4837 1 . GLY 61 61 4837 1 . LYS 62 62 4837 1 . ASN 63 63 4837 1 . ILE 64 64 4837 1 . VAL 65 65 4837 1 . THR 66 66 4837 1 . GLY 67 67 4837 1 . LYS 68 68 4837 1 . GLU 69 69 4837 1 . ILE 70 70 4837 1 . PRO 71 71 4837 1 . PRO 72 72 4837 1 . LEU 73 73 4837 1 . ALA 74 74 4837 1 . PRO 75 75 4837 1 . ARG 76 76 4837 1 . VAL 77 77 4837 1 . ASN 78 78 4837 1 . THR 79 79 4837 1 . LYS 80 80 4837 1 . ARG 81 81 4837 1 . PHE 82 82 4837 1 . THR 83 83 4837 1 . ASP 84 84 4837 1 . ILE 85 85 4837 1 . ASP 86 86 4837 1 . LYS 87 87 4837 1 . VAL 88 88 4837 1 . GLU 89 89 4837 1 . ASP 90 90 4837 1 . GLU 91 91 4837 1 . PHE 92 92 4837 1 . THR 93 93 4837 1 . LYS 94 94 4837 1 . HIS 95 95 4837 1 . CYS 96 96 4837 1 . ASN 97 97 4837 1 . ASP 98 98 4837 1 . ILE 99 99 4837 1 . LEU 100 100 4837 1 . GLY 101 101 4837 1 . ALA 102 102 4837 1 . ASP 103 103 4837 1 . CYS 104 104 4837 1 . SER 105 105 4837 1 . PRO 106 106 4837 1 . SER 107 107 4837 1 . GLU 108 108 4837 1 . LYS 109 109 4837 1 . ALA 110 110 4837 1 . ASN 111 111 4837 1 . PHE 112 112 4837 1 . ILE 113 113 4837 1 . ALA 114 114 4837 1 . TYR 115 115 4837 1 . LEU 116 116 4837 1 . LEU 117 117 4837 1 . THR 118 118 4837 1 . GLU 119 119 4837 1 . THR 120 120 4837 1 . LYS 121 121 4837 1 . PRO 122 122 4837 1 . THR 123 123 4837 1 . LYS 124 124 4837 1 stop_ save_ save_HEC_ox _Entity.Sf_category entity _Entity.Sf_framecode HEC_ox _Entity.Entry_ID 4837 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label $chem_comp_HEC_ox _Entity.Number_of_monomers 1 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic yes _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'PROTOPORPHYRIN IX CONTAINING FE' common 4837 2 'heme c' abbreviation 4837 2 HEME synonym 4837 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEC_ox . 4837 2 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 . HEC_ox 1 1 4837 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 4837 _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 $cytochrome . 17 . . 'Methylophilus methylotrophus' . . . Eubacteria . Methylophilus methylotrophus . . . . . . . . . . . . . . . . . . . . . 4837 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 4837 _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 $cytochrome . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4837 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEC_ox _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEC_ox _Chem_comp.Entry_ID 4837 _Chem_comp.ID HEC_ox _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code HEC_ox _Chem_comp.PDB_code . _Chem_comp.Ambiguous_flag . _Chem_comp.Initial_date . _Chem_comp.Modified_date . _Chem_comp.Release_status . _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code . _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 . _Chem_comp.Paramagnetic yes _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 N4 O4 FE1' _Chem_comp.Formula_weight . _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 . _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site . _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_common_name.Name _Chem_comp_common_name.Type _Chem_comp_common_name.Entry_ID _Chem_comp_common_name.Comp_ID 'PROTOPORPHYRIN IX CONTAINING FE' common 4837 HEC_ox 'heme c' abbreviation 4837 HEC_ox 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 . . . 3+ . 3+ 1 . . . . . . . . . . . . . . . . . . 4837 HEC_ox CHA . CHA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CHB . CHB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CHC . CHC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CHD . CHD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox NA . 'N A' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C1A . C1A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C2A . C2A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C3A . C3A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C4A . C4A . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CMA . CMA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CAA . CAA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CBA . CBA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CGA . CGA . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox O1A . O1A . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox O2A . O2A . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox NB . 'N B' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C1B . C1B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C2B . C2B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C3B . C3B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C4B . C4B . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CMB . CMB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CAB . CAB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CBB . CBB . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox NC . 'N C' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C1C . C1C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C2C . C2C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C3C . C3C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C4C . C4C . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CMC . CMC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CAC . CAC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CBC . CBC . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox ND . 'N D' . . N . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C1D . C1D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C2D . C2D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C3D . C3D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox C4D . C4D . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CMD . CMD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CAD . CAD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CBD . CBD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox CGD . CGD . . C . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox O1D . O1D . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox O2D . O2D . . O . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox HHA . HHA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox HHB . HHB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox HHC . HHC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox HHD . HHD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 1HMA . 1HMA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 2HMA . 2HMA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 3HMA . 3HMA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 1HAA . 1HAA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 2HAA . 2HAA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 1HBA . 1HBA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 2HBA . 2HBA . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox H2A . H2A . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 1HMB . 1HMB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 2HMB . 2HMB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 3HMB . 3HMB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox HAB . HAB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 1HBB . 1HBB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 2HBB . 2HBB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 3HBB . 3HBB . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 1HMC . 1HMC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 2HMC . 2HMC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 3HMC . 3HMC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox HAC . HAC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 1HBC . 1HBC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 2HBC . 2HBC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 3HBC . 3HBC . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 1HMD . 1HMD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 2HMD . 2HMD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 3HMD . 3HMD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 1HAD . 1HAD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 2HAD . 2HAD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 1HBD . 1HBD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox 2HBD . 2HBD . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox H2D . H2D . . H . . . 0 . . . . . . . . . . . . . . . . . . . . . 4837 HEC_ox stop_ loop_ _Atom_nomenclature.Atom_ID _Atom_nomenclature.Atom_name _Atom_nomenclature.Naming_system _Atom_nomenclature.Entry_ID _Atom_nomenclature.Comp_ID . FE . 4837 HEC_ox . CHA . 4837 HEC_ox . CHB . 4837 HEC_ox . CHC . 4837 HEC_ox . CHD . 4837 HEC_ox . NA . 4837 HEC_ox . C1A . 4837 HEC_ox . C2A . 4837 HEC_ox . C3A . 4837 HEC_ox . C4A . 4837 HEC_ox . CMA . 4837 HEC_ox . CAA . 4837 HEC_ox . CBA . 4837 HEC_ox . CGA . 4837 HEC_ox . O1A . 4837 HEC_ox . O2A . 4837 HEC_ox . NB . 4837 HEC_ox . C1B . 4837 HEC_ox . C2B . 4837 HEC_ox . C3B . 4837 HEC_ox . C4B . 4837 HEC_ox . CMB . 4837 HEC_ox . CAB . 4837 HEC_ox . CBB . 4837 HEC_ox . NC . 4837 HEC_ox . C1C . 4837 HEC_ox . C2C . 4837 HEC_ox . C3C . 4837 HEC_ox . C4C . 4837 HEC_ox . CMC . 4837 HEC_ox . CAC . 4837 HEC_ox . CBC . 4837 HEC_ox . ND . 4837 HEC_ox . C1D . 4837 HEC_ox . C2D . 4837 HEC_ox . C3D . 4837 HEC_ox . C4D . 4837 HEC_ox . CMD . 4837 HEC_ox . CAD . 4837 HEC_ox . CBD . 4837 HEC_ox . CGD . 4837 HEC_ox . O1D . 4837 HEC_ox . O2D . 4837 HEC_ox . HHA . 4837 HEC_ox . HHB . 4837 HEC_ox . HHC . 4837 HEC_ox . HHD . 4837 HEC_ox . 1HMA . 4837 HEC_ox . 2HMA . 4837 HEC_ox . 3HMA . 4837 HEC_ox . 1HAA . 4837 HEC_ox . 2HAA . 4837 HEC_ox . 1HBA . 4837 HEC_ox . 2HBA . 4837 HEC_ox . H2A . 4837 HEC_ox . 1HMB . 4837 HEC_ox . 2HMB . 4837 HEC_ox . 3HMB . 4837 HEC_ox . HAB . 4837 HEC_ox . 1HBB . 4837 HEC_ox . 2HBB . 4837 HEC_ox . 3HBB . 4837 HEC_ox . 1HMC . 4837 HEC_ox . 2HMC . 4837 HEC_ox . 3HMC . 4837 HEC_ox . HAC . 4837 HEC_ox . 1HBC . 4837 HEC_ox . 2HBC . 4837 HEC_ox . 3HBC . 4837 HEC_ox . 1HMD . 4837 HEC_ox . 2HMD . 4837 HEC_ox . 3HMD . 4837 HEC_ox . 1HAD . 4837 HEC_ox . 2HAD . 4837 HEC_ox . 1HBD . 4837 HEC_ox . 2HBD . 4837 HEC_ox . H2D . 4837 HEC_ox 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 . . . . 4837 HEC_ox 2 . SING FE NB . . . . 4837 HEC_ox 3 . SING FE NC . . . . 4837 HEC_ox 4 . SING FE ND . . . . 4837 HEC_ox 5 . DOUB CHA C1A . . . . 4837 HEC_ox 6 . SING CHA C4D . . . . 4837 HEC_ox 7 . SING CHA HHA . . . . 4837 HEC_ox 8 . DOUB CHB C4A . . . . 4837 HEC_ox 9 . SING CHB C1B . . . . 4837 HEC_ox 10 . SING CHB HHB . . . . 4837 HEC_ox 11 . DOUB CHC C4B . . . . 4837 HEC_ox 12 . SING CHC C1C . . . . 4837 HEC_ox 13 . SING CHC HHC . . . . 4837 HEC_ox 14 . SING CHD C4C . . . . 4837 HEC_ox 15 . DOUB CHD C1D . . . . 4837 HEC_ox 16 . SING CHD HHD . . . . 4837 HEC_ox 17 . SING NA C1A . . . . 4837 HEC_ox 18 . SING NA C4A . . . . 4837 HEC_ox 19 . SING C1A C2A . . . . 4837 HEC_ox 20 . DOUB C2A C3A . . . . 4837 HEC_ox 21 . SING C2A CAA . . . . 4837 HEC_ox 22 . SING C3A C4A . . . . 4837 HEC_ox 23 . SING C3A CMA . . . . 4837 HEC_ox 24 . SING CMA 1HMA . . . . 4837 HEC_ox 25 . SING CMA 2HMA . . . . 4837 HEC_ox 26 . SING CMA 3HMA . . . . 4837 HEC_ox 27 . SING CAA CBA . . . . 4837 HEC_ox 28 . SING CAA 1HAA . . . . 4837 HEC_ox 29 . SING CAA 2HAA . . . . 4837 HEC_ox 30 . SING CBA CGA . . . . 4837 HEC_ox 31 . SING CBA 1HBA . . . . 4837 HEC_ox 32 . SING CBA 2HBA . . . . 4837 HEC_ox 33 . DOUB CGA O1A . . . . 4837 HEC_ox 34 . SING CGA O2A . . . . 4837 HEC_ox 35 . SING O2A H2A . . . . 4837 HEC_ox 36 . DOUB NB C1B . . . . 4837 HEC_ox 37 . SING NB C4B . . . . 4837 HEC_ox 38 . SING C1B C2B . . . . 4837 HEC_ox 39 . DOUB C2B C3B . . . . 4837 HEC_ox 40 . SING C2B CMB . . . . 4837 HEC_ox 41 . SING C3B C4B . . . . 4837 HEC_ox 42 . SING C3B CAB . . . . 4837 HEC_ox 43 . SING CMB 1HMB . . . . 4837 HEC_ox 44 . SING CMB 2HMB . . . . 4837 HEC_ox 45 . SING CMB 3HMB . . . . 4837 HEC_ox 46 . SING CAB CBB . . . . 4837 HEC_ox 47 . SING CAB HAB . . . . 4837 HEC_ox 48 . SING CBB 1HBB . . . . 4837 HEC_ox 49 . SING CBB 2HBB . . . . 4837 HEC_ox 50 . SING NC C1C . . . . 4837 HEC_ox 51 . SING NC C4C . . . . 4837 HEC_ox 52 . DOUB C1C C2C . . . . 4837 HEC_ox 53 . SING C2C C3C . . . . 4837 HEC_ox 54 . SING C2C CMC . . . . 4837 HEC_ox 55 . DOUB C3C C4C . . . . 4837 HEC_ox 56 . SING C3C CAC . . . . 4837 HEC_ox 57 . SING CMC 1HMC . . . . 4837 HEC_ox 58 . SING CMC 2HMC . . . . 4837 HEC_ox 59 . SING CMC 3HMC . . . . 4837 HEC_ox 60 . SING CAC CBC . . . . 4837 HEC_ox 61 . SING CAC HAC . . . . 4837 HEC_ox 62 . SING CBC 1HBC . . . . 4837 HEC_ox 63 . SING CBC 2HBC . . . . 4837 HEC_ox 64 . SING ND C1D . . . . 4837 HEC_ox 65 . DOUB ND C4D . . . . 4837 HEC_ox 66 . SING C1D C2D . . . . 4837 HEC_ox 67 . DOUB C2D C3D . . . . 4837 HEC_ox 68 . SING C2D CMD . . . . 4837 HEC_ox 69 . SING C3D C4D . . . . 4837 HEC_ox 70 . SING C3D CAD . . . . 4837 HEC_ox 71 . SING CMD 1HMD . . . . 4837 HEC_ox 72 . SING CMD 2HMD . . . . 4837 HEC_ox 73 . SING CMD 3HMD . . . . 4837 HEC_ox 74 . SING CAD CBD . . . . 4837 HEC_ox 75 . SING CAD 1HAD . . . . 4837 HEC_ox 76 . SING CAD 2HAD . . . . 4837 HEC_ox 77 . SING CBD CGD . . . . 4837 HEC_ox 78 . SING CBD 1HBD . . . . 4837 HEC_ox 79 . SING CBD 2HBD . . . . 4837 HEC_ox 80 . DOUB CGD O1D . . . . 4837 HEC_ox 81 . SING CGD O2D . . . . 4837 HEC_ox 82 . SING O2D H2D . . . . 4837 HEC_ox stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4837 _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 $cytochrome . . 3.5 . . mM . . . . 4837 1 2 ampicillin . . . . . . . 70 . . uM . . . . 4837 1 3 kanamicine . . . . . . . 50 . . uM . . . . 4837 1 4 chloramphenicol . . . . . . . 50 . . uM . . . . 4837 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 4837 _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 5.6 0.1 n/a 4837 1 temperature 298 1 K 4837 1 stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 4837 _Software.ID 1 _Software.Name XEASY _Software.Version . _Software.Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4837 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model 'Unity Plus' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4837 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian 'Unity Plus' . 750 . . . 4837 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 4837 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 2D-1H-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4837 1 2 2D-1H-TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4837 1 3 2D-1H-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4837 1 4 '3D-(15N,1H) TOCSY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4837 1 5 '3D-(15N,1H) NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4837 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4837 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 2D-1H-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4837 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 2D-1H-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4837 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name 2D-1H-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4837 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D-(15N,1H) TOCSY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4837 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D-(15N,1H) NOESY-HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 4837 _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 H2O protons . . . . ppm 4.67 internal direct . . . . . . . . . . 4837 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4837 _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 . 4837 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 ASP HA H 1 4.32 . . 1 . . . . . . . . 4837 1 2 . 1 1 1 1 ASP HB2 H 1 3.14 . . 2 . . . . . . . . 4837 1 3 . 1 1 1 1 ASP HB3 H 1 2.93 . . 2 . . . . . . . . 4837 1 4 . 1 1 2 2 VAL H H 1 8.68 . . 1 . . . . . . . . 4837 1 5 . 1 1 2 2 VAL HA H 1 3.31 . . 1 . . . . . . . . 4837 1 6 . 1 1 2 2 VAL HB H 1 1.96 . . 1 . . . . . . . . 4837 1 7 . 1 1 2 2 VAL HG11 H 1 0.77 . . 2 . . . . . . . . 4837 1 8 . 1 1 2 2 VAL HG12 H 1 0.77 . . 2 . . . . . . . . 4837 1 9 . 1 1 2 2 VAL HG13 H 1 0.77 . . 2 . . . . . . . . 4837 1 10 . 1 1 2 2 VAL HG21 H 1 0.82 . . 2 . . . . . . . . 4837 1 11 . 1 1 2 2 VAL HG22 H 1 0.82 . . 2 . . . . . . . . 4837 1 12 . 1 1 2 2 VAL HG23 H 1 0.82 . . 2 . . . . . . . . 4837 1 13 . 1 1 3 3 THR H H 1 7.78 . . 1 . . . . . . . . 4837 1 14 . 1 1 3 3 THR HA H 1 3.91 . . 1 . . . . . . . . 4837 1 15 . 1 1 3 3 THR HB H 1 4.10 . . 1 . . . . . . . . 4837 1 16 . 1 1 3 3 THR HG21 H 1 1.18 . . 1 . . . . . . . . 4837 1 17 . 1 1 3 3 THR HG22 H 1 1.18 . . 1 . . . . . . . . 4837 1 18 . 1 1 3 3 THR HG23 H 1 1.18 . . 1 . . . . . . . . 4837 1 19 . 1 1 4 4 ASN H H 1 8.41 . . 1 . . . . . . . . 4837 1 20 . 1 1 4 4 ASN HA H 1 4.41 . . 1 . . . . . . . . 4837 1 21 . 1 1 4 4 ASN HB2 H 1 3.09 . . 2 . . . . . . . . 4837 1 22 . 1 1 4 4 ASN HB3 H 1 2.52 . . 2 . . . . . . . . 4837 1 23 . 1 1 4 4 ASN HD21 H 1 7.71 . . 2 . . . . . . . . 4837 1 24 . 1 1 4 4 ASN HD22 H 1 6.93 . . 2 . . . . . . . . 4837 1 25 . 1 1 5 5 ALA H H 1 7.41 . . 1 . . . . . . . . 4837 1 26 . 1 1 5 5 ALA HA H 1 3.44 . . 1 . . . . . . . . 4837 1 27 . 1 1 5 5 ALA HB1 H 1 0.85 . . 1 . . . . . . . . 4837 1 28 . 1 1 5 5 ALA HB2 H 1 0.85 . . 1 . . . . . . . . 4837 1 29 . 1 1 5 5 ALA HB3 H 1 0.85 . . 1 . . . . . . . . 4837 1 30 . 1 1 6 6 GLU H H 1 8.17 . . 1 . . . . . . . . 4837 1 31 . 1 1 6 6 GLU HA H 1 3.58 . . 1 . . . . . . . . 4837 1 32 . 1 1 6 6 GLU HB2 H 1 2.04 . . 2 . . . . . . . . 4837 1 33 . 1 1 6 6 GLU HB3 H 1 2.35 . . 2 . . . . . . . . 4837 1 34 . 1 1 6 6 GLU HG2 H 1 2.23 . . 2 . . . . . . . . 4837 1 35 . 1 1 6 6 GLU HG3 H 1 1.80 . . 2 . . . . . . . . 4837 1 36 . 1 1 7 7 LYS H H 1 7.86 . . 1 . . . . . . . . 4837 1 37 . 1 1 7 7 LYS HA H 1 3.99 . . 1 . . . . . . . . 4837 1 38 . 1 1 7 7 LYS HB2 H 1 2.01 . . 2 . . . . . . . . 4837 1 39 . 1 1 7 7 LYS HB3 H 1 1.81 . . 2 . . . . . . . . 4837 1 40 . 1 1 7 7 LYS HG2 H 1 1.39 . . 2 . . . . . . . . 4837 1 41 . 1 1 7 7 LYS HG3 H 1 1.38 . . 2 . . . . . . . . 4837 1 42 . 1 1 7 7 LYS HD2 H 1 1.68 . . 2 . . . . . . . . 4837 1 43 . 1 1 7 7 LYS HD3 H 1 1.64 . . 2 . . . . . . . . 4837 1 44 . 1 1 7 7 LYS HE2 H 1 2.87 . . 1 . . . . . . . . 4837 1 45 . 1 1 7 7 LYS HE3 H 1 2.87 . . 1 . . . . . . . . 4837 1 46 . 1 1 8 8 LEU H H 1 7.74 . . 1 . . . . . . . . 4837 1 47 . 1 1 8 8 LEU HA H 1 3.93 . . 1 . . . . . . . . 4837 1 48 . 1 1 8 8 LEU HB2 H 1 1.84 . . 2 . . . . . . . . 4837 1 49 . 1 1 8 8 LEU HB3 H 1 1.36 . . 2 . . . . . . . . 4837 1 50 . 1 1 8 8 LEU HG H 1 1.65 . . 1 . . . . . . . . 4837 1 51 . 1 1 8 8 LEU HD11 H 1 0.72 . . 1 . . . . . . . . 4837 1 52 . 1 1 8 8 LEU HD12 H 1 0.72 . . 1 . . . . . . . . 4837 1 53 . 1 1 8 8 LEU HD13 H 1 0.72 . . 1 . . . . . . . . 4837 1 54 . 1 1 8 8 LEU HD21 H 1 0.78 . . 1 . . . . . . . . 4837 1 55 . 1 1 8 8 LEU HD22 H 1 0.78 . . 1 . . . . . . . . 4837 1 56 . 1 1 8 8 LEU HD23 H 1 0.78 . . 1 . . . . . . . . 4837 1 57 . 1 1 9 9 VAL H H 1 8.01 . . 1 . . . . . . . . 4837 1 58 . 1 1 9 9 VAL HA H 1 3.35 . . 1 . . . . . . . . 4837 1 59 . 1 1 9 9 VAL HB H 1 2.11 . . 1 . . . . . . . . 4837 1 60 . 1 1 9 9 VAL HG11 H 1 0.79 . . 1 . . . . . . . . 4837 1 61 . 1 1 9 9 VAL HG12 H 1 0.79 . . 1 . . . . . . . . 4837 1 62 . 1 1 9 9 VAL HG13 H 1 0.79 . . 1 . . . . . . . . 4837 1 63 . 1 1 9 9 VAL HG21 H 1 0.85 . . 1 . . . . . . . . 4837 1 64 . 1 1 9 9 VAL HG22 H 1 0.85 . . 1 . . . . . . . . 4837 1 65 . 1 1 9 9 VAL HG23 H 1 0.85 . . 1 . . . . . . . . 4837 1 66 . 1 1 10 10 TYR H H 1 7.85 . . 1 . . . . . . . . 4837 1 67 . 1 1 10 10 TYR HA H 1 4.20 . . 1 . . . . . . . . 4837 1 68 . 1 1 10 10 TYR HB2 H 1 3.15 . . 2 . . . . . . . . 4837 1 69 . 1 1 10 10 TYR HB3 H 1 3.05 . . 2 . . . . . . . . 4837 1 70 . 1 1 10 10 TYR HD1 H 1 7.11 . . 1 . . . . . . . . 4837 1 71 . 1 1 10 10 TYR HE1 H 1 6.75 . . 3 . . . . . . . . 4837 1 72 . 1 1 10 10 TYR HE2 H 1 6.74 . . 3 . . . . . . . . 4837 1 73 . 1 1 10 10 TYR HD2 H 1 7.11 . . 1 . . . . . . . . 4837 1 74 . 1 1 11 11 LYS H H 1 8.06 . . 1 . . . . . . . . 4837 1 75 . 1 1 11 11 LYS HA H 1 3.93 . . 1 . . . . . . . . 4837 1 76 . 1 1 11 11 LYS HB2 H 1 1.82 . . 2 . . . . . . . . 4837 1 77 . 1 1 11 11 LYS HB3 H 1 1.62 . . 2 . . . . . . . . 4837 1 78 . 1 1 11 11 LYS HG2 H 1 0.92 . . 2 . . . . . . . . 4837 1 79 . 1 1 11 11 LYS HG3 H 1 1.35 . . 2 . . . . . . . . 4837 1 80 . 1 1 11 11 LYS HD2 H 1 1.44 . . 2 . . . . . . . . 4837 1 81 . 1 1 11 11 LYS HD3 H 1 1.45 . . 2 . . . . . . . . 4837 1 82 . 1 1 11 11 LYS HE2 H 1 2.78 . . 1 . . . . . . . . 4837 1 83 . 1 1 11 11 LYS HE3 H 1 2.78 . . 1 . . . . . . . . 4837 1 84 . 1 1 12 12 TYR H H 1 8.77 . . 1 . . . . . . . . 4837 1 85 . 1 1 12 12 TYR HA H 1 4.33 . . 1 . . . . . . . . 4837 1 86 . 1 1 12 12 TYR HB2 H 1 3.44 . . 2 . . . . . . . . 4837 1 87 . 1 1 12 12 TYR HB3 H 1 2.59 . . 2 . . . . . . . . 4837 1 88 . 1 1 12 12 TYR HD1 H 1 6.81 . . 1 . . . . . . . . 4837 1 89 . 1 1 12 12 TYR HE1 H 1 6.69 . . 1 . . . . . . . . 4837 1 90 . 1 1 12 12 TYR HE2 H 1 6.69 . . 1 . . . . . . . . 4837 1 91 . 1 1 12 12 TYR HD2 H 1 6.81 . . 1 . . . . . . . . 4837 1 92 . 1 1 13 13 THR H H 1 8.51 . . 1 . . . . . . . . 4837 1 93 . 1 1 13 13 THR HA H 1 3.82 . . 1 . . . . . . . . 4837 1 94 . 1 1 13 13 THR HB H 1 4.26 . . 1 . . . . . . . . 4837 1 95 . 1 1 13 13 THR HG21 H 1 1.05 . . 1 . . . . . . . . 4837 1 96 . 1 1 13 13 THR HG22 H 1 1.05 . . 1 . . . . . . . . 4837 1 97 . 1 1 13 13 THR HG23 H 1 1.05 . . 1 . . . . . . . . 4837 1 98 . 1 1 13 13 THR HG1 H 1 4.63 . . 1 . . . . . . . . 4837 1 99 . 1 1 14 14 ASN H H 1 7.73 . . 1 . . . . . . . . 4837 1 100 . 1 1 14 14 ASN HA H 1 4.44 . . 1 . . . . . . . . 4837 1 101 . 1 1 14 14 ASN HB2 H 1 3.32 . . 2 . . . . . . . . 4837 1 102 . 1 1 14 14 ASN HB3 H 1 2.78 . . 2 . . . . . . . . 4837 1 103 . 1 1 14 14 ASN HD21 H 1 7.33 . . 2 . . . . . . . . 4837 1 104 . 1 1 14 14 ASN HD22 H 1 6.16 . . 2 . . . . . . . . 4837 1 105 . 1 1 15 15 ILE H H 1 7.94 . . 1 . . . . . . . . 4837 1 106 . 1 1 15 15 ILE HA H 1 3.75 . . 1 . . . . . . . . 4837 1 107 . 1 1 15 15 ILE HB H 1 1.83 . . 1 . . . . . . . . 4837 1 108 . 1 1 15 15 ILE HG21 H 1 0.99 . . 1 . . . . . . . . 4837 1 109 . 1 1 15 15 ILE HG22 H 1 0.99 . . 1 . . . . . . . . 4837 1 110 . 1 1 15 15 ILE HG23 H 1 0.99 . . 1 . . . . . . . . 4837 1 111 . 1 1 15 15 ILE HG12 H 1 1.11 . . 1 . . . . . . . . 4837 1 112 . 1 1 15 15 ILE HG13 H 1 1.11 . . 1 . . . . . . . . 4837 1 113 . 1 1 15 15 ILE HD11 H 1 0.86 . . 1 . . . . . . . . 4837 1 114 . 1 1 15 15 ILE HD12 H 1 0.86 . . 1 . . . . . . . . 4837 1 115 . 1 1 15 15 ILE HD13 H 1 0.86 . . 1 . . . . . . . . 4837 1 116 . 1 1 16 16 ALA H H 1 8.73 . . 1 . . . . . . . . 4837 1 117 . 1 1 16 16 ALA HA H 1 3.83 . . 1 . . . . . . . . 4837 1 118 . 1 1 16 16 ALA HB1 H 1 0.90 . . 1 . . . . . . . . 4837 1 119 . 1 1 16 16 ALA HB2 H 1 0.90 . . 1 . . . . . . . . 4837 1 120 . 1 1 16 16 ALA HB3 H 1 0.90 . . 1 . . . . . . . . 4837 1 121 . 1 1 17 17 HIS H H 1 9.10 . . 1 . . . . . . . . 4837 1 122 . 1 1 17 17 HIS HA H 1 4.90 . . 1 . . . . . . . . 4837 1 123 . 1 1 17 17 HIS HB2 H 1 3.53 . . 1 . . . . . . . . 4837 1 124 . 1 1 17 17 HIS HB3 H 1 3.31 . . 1 . . . . . . . . 4837 1 125 . 1 1 17 17 HIS HD2 H 1 7.34 . . 1 . . . . . . . . 4837 1 126 . 1 1 17 17 HIS HE1 H 1 8.69 . . 1 . . . . . . . . 4837 1 127 . 1 1 18 18 SER H H 1 7.81 . . 1 . . . . . . . . 4837 1 128 . 1 1 18 18 SER HA H 1 4.09 . . 1 . . . . . . . . 4837 1 129 . 1 1 18 18 SER HB2 H 1 3.96 . . 1 . . . . . . . . 4837 1 130 . 1 1 18 18 SER HB3 H 1 4.02 . . 1 . . . . . . . . 4837 1 131 . 1 1 19 19 ALA H H 1 7.13 . . 1 . . . . . . . . 4837 1 132 . 1 1 19 19 ALA HA H 1 4.33 . . 1 . . . . . . . . 4837 1 133 . 1 1 19 19 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 4837 1 134 . 1 1 19 19 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 4837 1 135 . 1 1 19 19 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 4837 1 136 . 1 1 20 20 ASN H H 1 7.74 . . 1 . . . . . . . . 4837 1 137 . 1 1 20 20 ASN HA H 1 4.95 . . 1 . . . . . . . . 4837 1 138 . 1 1 20 20 ASN HB2 H 1 2.73 . . 2 . . . . . . . . 4837 1 139 . 1 1 20 20 ASN HB3 H 1 2.98 . . 2 . . . . . . . . 4837 1 140 . 1 1 20 20 ASN HD21 H 1 7.68 . . 2 . . . . . . . . 4837 1 141 . 1 1 20 20 ASN HD22 H 1 7.00 . . 2 . . . . . . . . 4837 1 142 . 1 1 21 21 PRO HA H 1 3.89 . . 1 . . . . . . . . 4837 1 143 . 1 1 21 21 PRO HB2 H 1 1.87 . . 2 . . . . . . . . 4837 1 144 . 1 1 21 21 PRO HB3 H 1 2.16 . . 2 . . . . . . . . 4837 1 145 . 1 1 21 21 PRO HG2 H 1 1.94 . . 2 . . . . . . . . 4837 1 146 . 1 1 21 21 PRO HD2 H 1 3.82 . . 2 . . . . . . . . 4837 1 147 . 1 1 21 21 PRO HD3 H 1 3.49 . . 2 . . . . . . . . 4837 1 148 . 1 1 22 22 MET H H 1 7.41 . . 1 . . . . . . . . 4837 1 149 . 1 1 22 22 MET HA H 1 4.34 . . 1 . . . . . . . . 4837 1 150 . 1 1 22 22 MET HB2 H 1 2.52 . . 2 . . . . . . . . 4837 1 151 . 1 1 22 22 MET HB3 H 1 2.15 . . 2 . . . . . . . . 4837 1 152 . 1 1 22 22 MET HG2 H 1 2.69 . . 2 . . . . . . . . 4837 1 153 . 1 1 22 22 MET HG3 H 1 2.03 . . 2 . . . . . . . . 4837 1 154 . 1 1 22 22 MET HE1 H 1 2.09 . . 1 . . . . . . . . 4837 1 155 . 1 1 22 22 MET HE2 H 1 2.09 . . 1 . . . . . . . . 4837 1 156 . 1 1 22 22 MET HE3 H 1 2.09 . . 1 . . . . . . . . 4837 1 157 . 1 1 23 23 TYR H H 1 8.37 . . 1 . . . . . . . . 4837 1 158 . 1 1 23 23 TYR HA H 1 4.38 . . 1 . . . . . . . . 4837 1 159 . 1 1 23 23 TYR HB2 H 1 3.23 . . 2 . . . . . . . . 4837 1 160 . 1 1 23 23 TYR HB3 H 1 2.64 . . 2 . . . . . . . . 4837 1 161 . 1 1 23 23 TYR HD1 H 1 6.92 . . 1 . . . . . . . . 4837 1 162 . 1 1 23 23 TYR HE1 H 1 6.56 . . 1 . . . . . . . . 4837 1 163 . 1 1 23 23 TYR HE2 H 1 6.56 . . 1 . . . . . . . . 4837 1 164 . 1 1 23 23 TYR HD2 H 1 6.92 . . 1 . . . . . . . . 4837 1 165 . 1 1 23 23 TYR HH H 1 7.37 . . 1 . . . . . . . . 4837 1 166 . 1 1 24 24 GLU H H 1 8.56 . . 1 . . . . . . . . 4837 1 167 . 1 1 24 24 GLU HA H 1 4.31 . . 1 . . . . . . . . 4837 1 168 . 1 1 24 24 GLU HB2 H 1 1.71 . . 1 . . . . . . . . 4837 1 169 . 1 1 24 24 GLU HB3 H 1 1.89 . . 1 . . . . . . . . 4837 1 170 . 1 1 24 24 GLU HG2 H 1 2.05 . . 1 . . . . . . . . 4837 1 171 . 1 1 24 24 GLU HG3 H 1 2.20 . . 1 . . . . . . . . 4837 1 172 . 1 1 25 25 ALA H H 1 7.01 . . 1 . . . . . . . . 4837 1 173 . 1 1 25 25 ALA HA H 1 4.33 . . 1 . . . . . . . . 4837 1 174 . 1 1 25 25 ALA HB1 H 1 1.15 . . 1 . . . . . . . . 4837 1 175 . 1 1 25 25 ALA HB2 H 1 1.15 . . 1 . . . . . . . . 4837 1 176 . 1 1 25 25 ALA HB3 H 1 1.15 . . 1 . . . . . . . . 4837 1 177 . 1 1 26 26 PRO HA H 1 4.68 . . 1 . . . . . . . . 4837 1 178 . 1 1 26 26 PRO HB2 H 1 1.97 . . 2 . . . . . . . . 4837 1 179 . 1 1 26 26 PRO HB3 H 1 1.44 . . 2 . . . . . . . . 4837 1 180 . 1 1 26 26 PRO HG2 H 1 1.75 . . 2 . . . . . . . . 4837 1 181 . 1 1 26 26 PRO HG3 H 1 1.27 . . 2 . . . . . . . . 4837 1 182 . 1 1 26 26 PRO HD2 H 1 3.56 . . 2 . . . . . . . . 4837 1 183 . 1 1 26 26 PRO HD3 H 1 3.40 . . 2 . . . . . . . . 4837 1 184 . 1 1 27 27 SER H H 1 8.15 . . 1 . . . . . . . . 4837 1 185 . 1 1 27 27 SER HA H 1 3.96 . . 1 . . . . . . . . 4837 1 186 . 1 1 27 27 SER HB2 H 1 3.64 . . 2 . . . . . . . . 4837 1 187 . 1 1 27 27 SER HB3 H 1 3.81 . . 2 . . . . . . . . 4837 1 188 . 1 1 28 28 ILE H H 1 8.69 . . 1 . . . . . . . . 4837 1 189 . 1 1 28 28 ILE HA H 1 3.75 . . 1 . . . . . . . . 4837 1 190 . 1 1 28 28 ILE HB H 1 1.89 . . 1 . . . . . . . . 4837 1 191 . 1 1 28 28 ILE HG21 H 1 1.02 . . 1 . . . . . . . . 4837 1 192 . 1 1 28 28 ILE HG22 H 1 1.02 . . 1 . . . . . . . . 4837 1 193 . 1 1 28 28 ILE HG23 H 1 1.02 . . 1 . . . . . . . . 4837 1 194 . 1 1 28 28 ILE HG12 H 1 1.21 . . 2 . . . . . . . . 4837 1 195 . 1 1 28 28 ILE HG13 H 1 1.49 . . 2 . . . . . . . . 4837 1 196 . 1 1 28 28 ILE HD11 H 1 0.88 . . 1 . . . . . . . . 4837 1 197 . 1 1 28 28 ILE HD12 H 1 0.88 . . 1 . . . . . . . . 4837 1 198 . 1 1 28 28 ILE HD13 H 1 0.88 . . 1 . . . . . . . . 4837 1 199 . 1 1 29 29 THR H H 1 7.94 . . 1 . . . . . . . . 4837 1 200 . 1 1 29 29 THR HA H 1 3.82 . . 1 . . . . . . . . 4837 1 201 . 1 1 29 29 THR HB H 1 3.95 . . 1 . . . . . . . . 4837 1 202 . 1 1 29 29 THR HG21 H 1 1.20 . . 1 . . . . . . . . 4837 1 203 . 1 1 29 29 THR HG22 H 1 1.20 . . 1 . . . . . . . . 4837 1 204 . 1 1 29 29 THR HG23 H 1 1.20 . . 1 . . . . . . . . 4837 1 205 . 1 1 30 30 ASP H H 1 8.01 . . 1 . . . . . . . . 4837 1 206 . 1 1 30 30 ASP HA H 1 4.44 . . 1 . . . . . . . . 4837 1 207 . 1 1 30 30 ASP HB2 H 1 2.53 . . 1 . . . . . . . . 4837 1 208 . 1 1 30 30 ASP HB3 H 1 2.61 . . 1 . . . . . . . . 4837 1 209 . 1 1 31 31 GLY H H 1 8.20 . . 1 . . . . . . . . 4837 1 210 . 1 1 31 31 GLY HA2 H 1 3.70 . . 2 . . . . . . . . 4837 1 211 . 1 1 31 31 GLY HA3 H 1 3.66 . . 2 . . . . . . . . 4837 1 212 . 1 1 32 32 LYS H H 1 7.71 . . 1 . . . . . . . . 4837 1 213 . 1 1 32 32 LYS HA H 1 3.03 . . 1 . . . . . . . . 4837 1 214 . 1 1 32 32 LYS HB2 H 1 0.97 . . 2 . . . . . . . . 4837 1 215 . 1 1 32 32 LYS HB3 H 1 0.94 . . 2 . . . . . . . . 4837 1 216 . 1 1 32 32 LYS HG2 H 1 1.73 . . 2 . . . . . . . . 4837 1 217 . 1 1 32 32 LYS HG3 H 1 1.66 . . 2 . . . . . . . . 4837 1 218 . 1 1 32 32 LYS HD2 H 1 1.16 . . 1 . . . . . . . . 4837 1 219 . 1 1 32 32 LYS HD3 H 1 1.16 . . 1 . . . . . . . . 4837 1 220 . 1 1 32 32 LYS HE2 H 1 3.14 . . 1 . . . . . . . . 4837 1 221 . 1 1 32 32 LYS HE3 H 1 3.14 . . 1 . . . . . . . . 4837 1 222 . 1 1 33 33 ILE H H 1 8.13 . . 1 . . . . . . . . 4837 1 223 . 1 1 33 33 ILE HA H 1 3.63 . . 1 . . . . . . . . 4837 1 224 . 1 1 33 33 ILE HB H 1 1.81 . . 1 . . . . . . . . 4837 1 225 . 1 1 33 33 ILE HG21 H 1 0.83 . . 1 . . . . . . . . 4837 1 226 . 1 1 33 33 ILE HG22 H 1 0.83 . . 1 . . . . . . . . 4837 1 227 . 1 1 33 33 ILE HG23 H 1 0.83 . . 1 . . . . . . . . 4837 1 228 . 1 1 33 33 ILE HG12 H 1 1.72 . . 2 . . . . . . . . 4837 1 229 . 1 1 33 33 ILE HG13 H 1 1.02 . . 2 . . . . . . . . 4837 1 230 . 1 1 33 33 ILE HD11 H 1 0.81 . . 1 . . . . . . . . 4837 1 231 . 1 1 33 33 ILE HD12 H 1 0.81 . . 1 . . . . . . . . 4837 1 232 . 1 1 33 33 ILE HD13 H 1 0.81 . . 1 . . . . . . . . 4837 1 233 . 1 1 34 34 PHE H H 1 8.04 . . 1 . . . . . . . . 4837 1 234 . 1 1 34 34 PHE HA H 1 3.84 . . 1 . . . . . . . . 4837 1 235 . 1 1 34 34 PHE HB2 H 1 3.10 . . 2 . . . . . . . . 4837 1 236 . 1 1 34 34 PHE HD1 H 1 6.65 . . 1 . . . . . . . . 4837 1 237 . 1 1 34 34 PHE HD2 H 1 6.65 . . 1 . . . . . . . . 4837 1 238 . 1 1 34 34 PHE HE1 H 1 6.04 . . 1 . . . . . . . . 4837 1 239 . 1 1 34 34 PHE HE2 H 1 6.04 . . 1 . . . . . . . . 4837 1 240 . 1 1 34 34 PHE HZ H 1 6.33 . . 1 . . . . . . . . 4837 1 241 . 1 1 35 35 PHE H H 1 7.57 . . 1 . . . . . . . . 4837 1 242 . 1 1 35 35 PHE HA H 1 3.30 . . 1 . . . . . . . . 4837 1 243 . 1 1 35 35 PHE HB2 H 1 3.26 . . 2 . . . . . . . . 4837 1 244 . 1 1 35 35 PHE HB3 H 1 2.17 . . 2 . . . . . . . . 4837 1 245 . 1 1 35 35 PHE HD1 H 1 7.18 . . 1 . . . . . . . . 4837 1 246 . 1 1 35 35 PHE HD2 H 1 7.18 . . 1 . . . . . . . . 4837 1 247 . 1 1 35 35 PHE HE1 H 1 8.87 . . 1 . . . . . . . . 4837 1 248 . 1 1 35 35 PHE HE2 H 1 8.87 . . 1 . . . . . . . . 4837 1 249 . 1 1 35 35 PHE HZ H 1 9.98 . . 1 . . . . . . . . 4837 1 250 . 1 1 36 36 ASN H H 1 7.17 . . 1 . . . . . . . . 4837 1 251 . 1 1 36 36 ASN HA H 1 4.34 . . 1 . . . . . . . . 4837 1 252 . 1 1 36 36 ASN HB2 H 1 2.48 . . 1 . . . . . . . . 4837 1 253 . 1 1 36 36 ASN HB3 H 1 2.57 . . 1 . . . . . . . . 4837 1 254 . 1 1 36 36 ASN HD21 H 1 7.53 . . 2 . . . . . . . . 4837 1 255 . 1 1 36 36 ASN HD22 H 1 8.35 . . 2 . . . . . . . . 4837 1 256 . 1 1 37 37 ARG H H 1 7.48 . . 1 . . . . . . . . 4837 1 257 . 1 1 37 37 ARG HA H 1 3.89 . . 1 . . . . . . . . 4837 1 258 . 1 1 37 37 ARG HB2 H 1 1.61 . . 1 . . . . . . . . 4837 1 259 . 1 1 37 37 ARG HB3 H 1 1.50 . . 1 . . . . . . . . 4837 1 260 . 1 1 37 37 ARG HG2 H 1 1.32 . . 2 . . . . . . . . 4837 1 261 . 1 1 37 37 ARG HG3 H 1 1.15 . . 2 . . . . . . . . 4837 1 262 . 1 1 37 37 ARG HD2 H 1 2.89 . . 2 . . . . . . . . 4837 1 263 . 1 1 37 37 ARG HD3 H 1 2.85 . . 2 . . . . . . . . 4837 1 264 . 1 1 37 37 ARG HE H 1 6.79 . . 1 . . . . . . . . 4837 1 265 . 1 1 37 37 ARG HH21 H 1 6.67 . . 2 . . . . . . . . 4837 1 266 . 1 1 37 37 ARG HH22 H 1 6.31 . . 2 . . . . . . . . 4837 1 267 . 1 1 38 38 LYS H H 1 8.14 . . 1 . . . . . . . . 4837 1 268 . 1 1 38 38 LYS HA H 1 4.11 . . 1 . . . . . . . . 4837 1 269 . 1 1 38 38 LYS HB2 H 1 1.31 . . 1 . . . . . . . . 4837 1 270 . 1 1 38 38 LYS HB3 H 1 1.46 . . 1 . . . . . . . . 4837 1 271 . 1 1 38 38 LYS HG2 H 1 0.97 . . 1 . . . . . . . . 4837 1 272 . 1 1 38 38 LYS HG3 H 1 0.97 . . 1 . . . . . . . . 4837 1 273 . 1 1 38 38 LYS HD2 H 1 1.20 . . 2 . . . . . . . . 4837 1 274 . 1 1 38 38 LYS HD3 H 1 1.21 . . 2 . . . . . . . . 4837 1 275 . 1 1 38 38 LYS HE2 H 1 2.70 . . 1 . . . . . . . . 4837 1 276 . 1 1 38 38 LYS HE3 H 1 2.70 . . 1 . . . . . . . . 4837 1 277 . 1 1 39 39 PHE H H 1 8.35 . . 1 . . . . . . . . 4837 1 278 . 1 1 39 39 PHE HA H 1 4.54 . . 1 . . . . . . . . 4837 1 279 . 1 1 39 39 PHE HB2 H 1 2.38 . . 1 . . . . . . . . 4837 1 280 . 1 1 39 39 PHE HB3 H 1 2.63 . . 1 . . . . . . . . 4837 1 281 . 1 1 39 39 PHE HD1 H 1 6.31 . . 1 . . . . . . . . 4837 1 282 . 1 1 39 39 PHE HD2 H 1 6.31 . . 1 . . . . . . . . 4837 1 283 . 1 1 39 39 PHE HE1 H 1 6.08 . . 1 . . . . . . . . 4837 1 284 . 1 1 39 39 PHE HE2 H 1 6.08 . . 1 . . . . . . . . 4837 1 285 . 1 1 39 39 PHE HZ H 1 4.92 . . 1 . . . . . . . . 4837 1 286 . 1 1 40 40 LYS H H 1 8.20 . . 1 . . . . . . . . 4837 1 287 . 1 1 40 40 LYS HA H 1 4.61 . . 1 . . . . . . . . 4837 1 288 . 1 1 40 40 LYS HB2 H 1 1.57 . . 2 . . . . . . . . 4837 1 289 . 1 1 40 40 LYS HG2 H 1 1.48 . . 2 . . . . . . . . 4837 1 290 . 1 1 40 40 LYS HD2 H 1 1.26 . . 1 . . . . . . . . 4837 1 291 . 1 1 40 40 LYS HD3 H 1 1.26 . . 1 . . . . . . . . 4837 1 292 . 1 1 40 40 LYS HE2 H 1 2.85 . . 1 . . . . . . . . 4837 1 293 . 1 1 40 40 LYS HE3 H 1 2.85 . . 1 . . . . . . . . 4837 1 294 . 1 1 41 41 THR H H 1 8.42 . . 1 . . . . . . . . 4837 1 295 . 1 1 41 41 THR HA H 1 4.65 . . 1 . . . . . . . . 4837 1 296 . 1 1 41 41 THR HB H 1 4.53 . . 1 . . . . . . . . 4837 1 297 . 1 1 41 41 THR HG21 H 1 0.85 . . 1 . . . . . . . . 4837 1 298 . 1 1 41 41 THR HG22 H 1 0.85 . . 1 . . . . . . . . 4837 1 299 . 1 1 41 41 THR HG23 H 1 0.85 . . 1 . . . . . . . . 4837 1 300 . 1 1 41 41 THR HG1 H 1 4.96 . . 1 . . . . . . . . 4837 1 301 . 1 1 42 42 PRO HA H 1 4.33 . . 1 . . . . . . . . 4837 1 302 . 1 1 42 42 PRO HB2 H 1 2.50 . . 1 . . . . . . . . 4837 1 303 . 1 1 42 42 PRO HB3 H 1 2.24 . . 1 . . . . . . . . 4837 1 304 . 1 1 42 42 PRO HG2 H 1 1.97 . . 1 . . . . . . . . 4837 1 305 . 1 1 42 42 PRO HG3 H 1 1.91 . . 1 . . . . . . . . 4837 1 306 . 1 1 42 42 PRO HD2 H 1 3.80 . . 2 . . . . . . . . 4837 1 307 . 1 1 42 42 PRO HD3 H 1 3.78 . . 2 . . . . . . . . 4837 1 308 . 1 1 43 43 SER H H 1 7.60 . . 1 . . . . . . . . 4837 1 309 . 1 1 43 43 SER HA H 1 4.38 . . 1 . . . . . . . . 4837 1 310 . 1 1 43 43 SER HB2 H 1 3.92 . . 1 . . . . . . . . 4837 1 311 . 1 1 43 43 SER HB3 H 1 3.82 . . 1 . . . . . . . . 4837 1 312 . 1 1 44 44 GLY H H 1 8.29 . . 1 . . . . . . . . 4837 1 313 . 1 1 44 44 GLY HA2 H 1 3.46 . . 2 . . . . . . . . 4837 1 314 . 1 1 44 44 GLY HA3 H 1 4.26 . . 2 . . . . . . . . 4837 1 315 . 1 1 45 45 LYS H H 1 7.06 . . 1 . . . . . . . . 4837 1 316 . 1 1 45 45 LYS HA H 1 4.22 . . 1 . . . . . . . . 4837 1 317 . 1 1 45 45 LYS HB2 H 1 1.54 . . 1 . . . . . . . . 4837 1 318 . 1 1 45 45 LYS HB3 H 1 1.54 . . 1 . . . . . . . . 4837 1 319 . 1 1 45 45 LYS HG2 H 1 1.41 . . 2 . . . . . . . . 4837 1 320 . 1 1 45 45 LYS HG3 H 1 1.37 . . 2 . . . . . . . . 4837 1 321 . 1 1 45 45 LYS HD2 H 1 1.17 . . 2 . . . . . . . . 4837 1 322 . 1 1 45 45 LYS HD3 H 1 1.11 . . 2 . . . . . . . . 4837 1 323 . 1 1 45 45 LYS HE2 H 1 2.78 . . 2 . . . . . . . . 4837 1 324 . 1 1 45 45 LYS HE3 H 1 2.77 . . 2 . . . . . . . . 4837 1 325 . 1 1 46 46 GLU H H 1 8.30 . . 1 . . . . . . . . 4837 1 326 . 1 1 46 46 GLU HA H 1 4.71 . . 1 . . . . . . . . 4837 1 327 . 1 1 46 46 GLU HB2 H 1 1.52 . . 1 . . . . . . . . 4837 1 328 . 1 1 46 46 GLU HB3 H 1 1.62 . . 1 . . . . . . . . 4837 1 329 . 1 1 46 46 GLU HG2 H 1 1.95 . . 2 . . . . . . . . 4837 1 330 . 1 1 46 46 GLU HG3 H 1 1.72 . . 2 . . . . . . . . 4837 1 331 . 1 1 47 47 ALA H H 1 8.24 . . 1 . . . . . . . . 4837 1 332 . 1 1 47 47 ALA HA H 1 3.73 . . 1 . . . . . . . . 4837 1 333 . 1 1 47 47 ALA HB1 H 1 0.12 . . 1 . . . . . . . . 4837 1 334 . 1 1 47 47 ALA HB2 H 1 0.12 . . 1 . . . . . . . . 4837 1 335 . 1 1 47 47 ALA HB3 H 1 0.12 . . 1 . . . . . . . . 4837 1 336 . 1 1 48 48 ALA H H 1 7.09 . . 1 . . . . . . . . 4837 1 337 . 1 1 48 48 ALA HA H 1 3.84 . . 1 . . . . . . . . 4837 1 338 . 1 1 48 48 ALA HB1 H 1 0.62 . . 1 . . . . . . . . 4837 1 339 . 1 1 48 48 ALA HB2 H 1 0.62 . . 1 . . . . . . . . 4837 1 340 . 1 1 48 48 ALA HB3 H 1 0.62 . . 1 . . . . . . . . 4837 1 341 . 1 1 49 49 CYS H H 1 8.96 . . 1 . . . . . . . . 4837 1 342 . 1 1 49 49 CYS HA H 1 2.17 . . 1 . . . . . . . . 4837 1 343 . 1 1 49 49 CYS HB2 H 1 0.22 . . 2 . . . . . . . . 4837 1 344 . 1 1 49 49 CYS HB3 H 1 -0.03 . . 2 . . . . . . . . 4837 1 345 . 1 1 50 50 ALA H H 1 6.65 . . 1 . . . . . . . . 4837 1 346 . 1 1 50 50 ALA HA H 1 5.27 . . 1 . . . . . . . . 4837 1 347 . 1 1 50 50 ALA HB1 H 1 1.29 . . 1 . . . . . . . . 4837 1 348 . 1 1 50 50 ALA HB2 H 1 1.29 . . 1 . . . . . . . . 4837 1 349 . 1 1 50 50 ALA HB3 H 1 1.29 . . 1 . . . . . . . . 4837 1 350 . 1 1 51 51 SER H H 1 7.96 . . 1 . . . . . . . . 4837 1 351 . 1 1 51 51 SER HA H 1 4.40 . . 1 . . . . . . . . 4837 1 352 . 1 1 51 51 SER HB2 H 1 3.51 . . 2 . . . . . . . . 4837 1 353 . 1 1 51 51 SER HB3 H 1 3.81 . . 2 . . . . . . . . 4837 1 354 . 1 1 52 52 CYS H H 1 7.34 . . 1 . . . . . . . . 4837 1 355 . 1 1 52 52 CYS HA H 1 6.63 . . 1 . . . . . . . . 4837 1 356 . 1 1 52 52 CYS HB2 H 1 4.47 . . 2 . . . . . . . . 4837 1 357 . 1 1 53 53 HIS H H 1 12.81 . . 1 . . . . . . . . 4837 1 358 . 1 1 53 53 HIS HA H 1 11.38 . . 1 . . . . . . . . 4837 1 359 . 1 1 53 53 HIS HB2 H 1 15.43 . . 2 . . . . . . . . 4837 1 360 . 1 1 53 53 HIS HB3 H 1 10.83 . . 2 . . . . . . . . 4837 1 361 . 1 1 53 53 HIS HD1 H 1 20.75 . . 1 . . . . . . . . 4837 1 362 . 1 1 54 54 THR H H 1 9.77 . . 1 . . . . . . . . 4837 1 363 . 1 1 54 54 THR HA H 1 5.69 . . 1 . . . . . . . . 4837 1 364 . 1 1 54 54 THR HB H 1 5.59 . . 1 . . . . . . . . 4837 1 365 . 1 1 54 54 THR HG21 H 1 2.62 . . 1 . . . . . . . . 4837 1 366 . 1 1 54 54 THR HG22 H 1 2.62 . . 1 . . . . . . . . 4837 1 367 . 1 1 54 54 THR HG23 H 1 2.62 . . 1 . . . . . . . . 4837 1 368 . 1 1 54 54 THR HG1 H 1 6.87 . . 1 . . . . . . . . 4837 1 369 . 1 1 55 55 ASN H H 1 8.86 . . 1 . . . . . . . . 4837 1 370 . 1 1 55 55 ASN HA H 1 5.30 . . 1 . . . . . . . . 4837 1 371 . 1 1 55 55 ASN HB2 H 1 3.61 . . 2 . . . . . . . . 4837 1 372 . 1 1 55 55 ASN HB3 H 1 3.25 . . 2 . . . . . . . . 4837 1 373 . 1 1 55 55 ASN HD21 H 1 7.15 . . 2 . . . . . . . . 4837 1 374 . 1 1 55 55 ASN HD22 H 1 7.89 . . 2 . . . . . . . . 4837 1 375 . 1 1 56 56 ASN H H 1 9.87 . . 1 . . . . . . . . 4837 1 376 . 1 1 56 56 ASN HA H 1 5.89 . . 1 . . . . . . . . 4837 1 377 . 1 1 56 56 ASN HB2 H 1 3.18 . . 1 . . . . . . . . 4837 1 378 . 1 1 56 56 ASN HB3 H 1 3.87 . . 1 . . . . . . . . 4837 1 379 . 1 1 56 56 ASN HD21 H 1 7.77 . . 2 . . . . . . . . 4837 1 380 . 1 1 56 56 ASN HD22 H 1 7.52 . . 2 . . . . . . . . 4837 1 381 . 1 1 57 57 PRO HA H 1 6.90 . . 1 . . . . . . . . 4837 1 382 . 1 1 57 57 PRO HB2 H 1 2.98 . . 2 . . . . . . . . 4837 1 383 . 1 1 57 57 PRO HB3 H 1 2.54 . . 2 . . . . . . . . 4837 1 384 . 1 1 57 57 PRO HG2 H 1 1.91 . . 2 . . . . . . . . 4837 1 385 . 1 1 57 57 PRO HG3 H 1 1.80 . . 2 . . . . . . . . 4837 1 386 . 1 1 57 57 PRO HD2 H 1 4.43 . . 2 . . . . . . . . 4837 1 387 . 1 1 58 58 ALA H H 1 9.07 . . 1 . . . . . . . . 4837 1 388 . 1 1 58 58 ALA HA H 1 4.63 . . 1 . . . . . . . . 4837 1 389 . 1 1 58 58 ALA HB1 H 1 1.43 . . 1 . . . . . . . . 4837 1 390 . 1 1 58 58 ALA HB2 H 1 1.43 . . 1 . . . . . . . . 4837 1 391 . 1 1 58 58 ALA HB3 H 1 1.43 . . 1 . . . . . . . . 4837 1 392 . 1 1 59 59 ASN H H 1 8.88 . . 1 . . . . . . . . 4837 1 393 . 1 1 59 59 ASN HA H 1 5.48 . . 1 . . . . . . . . 4837 1 394 . 1 1 59 59 ASN HB2 H 1 3.70 . . 1 . . . . . . . . 4837 1 395 . 1 1 59 59 ASN HB3 H 1 4.34 . . 1 . . . . . . . . 4837 1 396 . 1 1 59 59 ASN HD21 H 1 8.02 . . 2 . . . . . . . . 4837 1 397 . 1 1 59 59 ASN HD22 H 1 7.54 . . 2 . . . . . . . . 4837 1 398 . 1 1 60 60 VAL H H 1 8.92 . . 1 . . . . . . . . 4837 1 399 . 1 1 60 60 VAL HA H 1 4.70 . . 1 . . . . . . . . 4837 1 400 . 1 1 60 60 VAL HB H 1 2.46 . . 1 . . . . . . . . 4837 1 401 . 1 1 60 60 VAL HG11 H 1 1.49 . . 1 . . . . . . . . 4837 1 402 . 1 1 60 60 VAL HG12 H 1 1.49 . . 1 . . . . . . . . 4837 1 403 . 1 1 60 60 VAL HG13 H 1 1.49 . . 1 . . . . . . . . 4837 1 404 . 1 1 60 60 VAL HG21 H 1 1.43 . . 1 . . . . . . . . 4837 1 405 . 1 1 60 60 VAL HG22 H 1 1.43 . . 1 . . . . . . . . 4837 1 406 . 1 1 60 60 VAL HG23 H 1 1.43 . . 1 . . . . . . . . 4837 1 407 . 1 1 61 61 GLY H H 1 10.59 . . 1 . . . . . . . . 4837 1 408 . 1 1 61 61 GLY HA2 H 1 6.48 . . 2 . . . . . . . . 4837 1 409 . 1 1 61 61 GLY HA3 H 1 6.10 . . 2 . . . . . . . . 4837 1 410 . 1 1 62 62 LYS H H 1 9.96 . . 1 . . . . . . . . 4837 1 411 . 1 1 62 62 LYS HA H 1 4.93 . . 1 . . . . . . . . 4837 1 412 . 1 1 62 62 LYS HB2 H 1 2.11 . . 2 . . . . . . . . 4837 1 413 . 1 1 62 62 LYS HB3 H 1 1.98 . . 2 . . . . . . . . 4837 1 414 . 1 1 62 62 LYS HG2 H 1 1.06 . . 1 . . . . . . . . 4837 1 415 . 1 1 62 62 LYS HG3 H 1 1.15 . . 1 . . . . . . . . 4837 1 416 . 1 1 62 62 LYS HD2 H 1 1.74 . . 1 . . . . . . . . 4837 1 417 . 1 1 62 62 LYS HD3 H 1 1.97 . . 1 . . . . . . . . 4837 1 418 . 1 1 62 62 LYS HE2 H 1 3.05 . . 2 . . . . . . . . 4837 1 419 . 1 1 62 62 LYS HE3 H 1 3.04 . . 2 . . . . . . . . 4837 1 420 . 1 1 63 63 ASN H H 1 8.91 . . 1 . . . . . . . . 4837 1 421 . 1 1 63 63 ASN HA H 1 3.72 . . 1 . . . . . . . . 4837 1 422 . 1 1 63 63 ASN HB2 H 1 2.75 . . 2 . . . . . . . . 4837 1 423 . 1 1 63 63 ASN HB3 H 1 1.38 . . 2 . . . . . . . . 4837 1 424 . 1 1 63 63 ASN HD21 H 1 6.08 . . 2 . . . . . . . . 4837 1 425 . 1 1 63 63 ASN HD22 H 1 6.27 . . 2 . . . . . . . . 4837 1 426 . 1 1 64 64 ILE H H 1 7.18 . . 1 . . . . . . . . 4837 1 427 . 1 1 64 64 ILE HA H 1 3.87 . . 1 . . . . . . . . 4837 1 428 . 1 1 64 64 ILE HB H 1 1.82 . . 1 . . . . . . . . 4837 1 429 . 1 1 64 64 ILE HG21 H 1 0.85 . . 1 . . . . . . . . 4837 1 430 . 1 1 64 64 ILE HG22 H 1 0.85 . . 1 . . . . . . . . 4837 1 431 . 1 1 64 64 ILE HG23 H 1 0.85 . . 1 . . . . . . . . 4837 1 432 . 1 1 64 64 ILE HG12 H 1 0.92 . . 1 . . . . . . . . 4837 1 433 . 1 1 64 64 ILE HG13 H 1 1.09 . . 1 . . . . . . . . 4837 1 434 . 1 1 64 64 ILE HD11 H 1 0.57 . . 1 . . . . . . . . 4837 1 435 . 1 1 64 64 ILE HD12 H 1 0.57 . . 1 . . . . . . . . 4837 1 436 . 1 1 64 64 ILE HD13 H 1 0.57 . . 1 . . . . . . . . 4837 1 437 . 1 1 65 65 VAL H H 1 7.67 . . 1 . . . . . . . . 4837 1 438 . 1 1 65 65 VAL HA H 1 3.56 . . 1 . . . . . . . . 4837 1 439 . 1 1 65 65 VAL HB H 1 1.55 . . 1 . . . . . . . . 4837 1 440 . 1 1 65 65 VAL HG11 H 1 0.60 . . 1 . . . . . . . . 4837 1 441 . 1 1 65 65 VAL HG12 H 1 0.60 . . 1 . . . . . . . . 4837 1 442 . 1 1 65 65 VAL HG13 H 1 0.60 . . 1 . . . . . . . . 4837 1 443 . 1 1 65 65 VAL HG21 H 1 0.44 . . 1 . . . . . . . . 4837 1 444 . 1 1 65 65 VAL HG22 H 1 0.44 . . 1 . . . . . . . . 4837 1 445 . 1 1 65 65 VAL HG23 H 1 0.44 . . 1 . . . . . . . . 4837 1 446 . 1 1 66 66 THR H H 1 6.21 . . 1 . . . . . . . . 4837 1 447 . 1 1 66 66 THR HA H 1 4.13 . . 1 . . . . . . . . 4837 1 448 . 1 1 66 66 THR HB H 1 4.08 . . 1 . . . . . . . . 4837 1 449 . 1 1 66 66 THR HG21 H 1 0.76 . . 1 . . . . . . . . 4837 1 450 . 1 1 66 66 THR HG22 H 1 0.76 . . 1 . . . . . . . . 4837 1 451 . 1 1 66 66 THR HG23 H 1 0.76 . . 1 . . . . . . . . 4837 1 452 . 1 1 66 66 THR HG1 H 1 4.99 . . 1 . . . . . . . . 4837 1 453 . 1 1 67 67 GLY H H 1 8.34 . . 1 . . . . . . . . 4837 1 454 . 1 1 67 67 GLY HA2 H 1 3.52 . . 1 . . . . . . . . 4837 1 455 . 1 1 67 67 GLY HA3 H 1 4.10 . . 1 . . . . . . . . 4837 1 456 . 1 1 68 68 LYS H H 1 7.10 . . 1 . . . . . . . . 4837 1 457 . 1 1 68 68 LYS HA H 1 4.14 . . 1 . . . . . . . . 4837 1 458 . 1 1 68 68 LYS HB2 H 1 1.47 . . 2 . . . . . . . . 4837 1 459 . 1 1 68 68 LYS HB3 H 1 1.38 . . 2 . . . . . . . . 4837 1 460 . 1 1 68 68 LYS HG2 H 1 1.18 . . 2 . . . . . . . . 4837 1 461 . 1 1 68 68 LYS HG3 H 1 1.19 . . 2 . . . . . . . . 4837 1 462 . 1 1 68 68 LYS HD2 H 1 1.27 . . 2 . . . . . . . . 4837 1 463 . 1 1 68 68 LYS HD3 H 1 1.26 . . 2 . . . . . . . . 4837 1 464 . 1 1 68 68 LYS HE2 H 1 2.75 . . 1 . . . . . . . . 4837 1 465 . 1 1 68 68 LYS HE3 H 1 2.75 . . 1 . . . . . . . . 4837 1 466 . 1 1 69 69 GLU H H 1 8.64 . . 1 . . . . . . . . 4837 1 467 . 1 1 69 69 GLU HA H 1 4.64 . . 1 . . . . . . . . 4837 1 468 . 1 1 69 69 GLU HB2 H 1 1.98 . . 2 . . . . . . . . 4837 1 469 . 1 1 69 69 GLU HB3 H 1 1.97 . . 2 . . . . . . . . 4837 1 470 . 1 1 69 69 GLU HG2 H 1 2.43 . . 1 . . . . . . . . 4837 1 471 . 1 1 69 69 GLU HG3 H 1 2.33 . . 1 . . . . . . . . 4837 1 472 . 1 1 70 70 ILE H H 1 7.98 . . 1 . . . . . . . . 4837 1 473 . 1 1 70 70 ILE HA H 1 4.14 . . 1 . . . . . . . . 4837 1 474 . 1 1 70 70 ILE HB H 1 2.93 . . 1 . . . . . . . . 4837 1 475 . 1 1 70 70 ILE HG21 H 1 0.71 . . 1 . . . . . . . . 4837 1 476 . 1 1 70 70 ILE HG22 H 1 0.71 . . 1 . . . . . . . . 4837 1 477 . 1 1 70 70 ILE HG23 H 1 0.71 . . 1 . . . . . . . . 4837 1 478 . 1 1 70 70 ILE HG12 H 1 1.55 . . 2 . . . . . . . . 4837 1 479 . 1 1 70 70 ILE HG13 H 1 1.56 . . 2 . . . . . . . . 4837 1 480 . 1 1 70 70 ILE HD11 H 1 -0.22 . . 1 . . . . . . . . 4837 1 481 . 1 1 70 70 ILE HD12 H 1 -0.22 . . 1 . . . . . . . . 4837 1 482 . 1 1 70 70 ILE HD13 H 1 -0.22 . . 1 . . . . . . . . 4837 1 483 . 1 1 71 71 PRO HA H 1 4.98 . . 1 . . . . . . . . 4837 1 484 . 1 1 71 71 PRO HB2 H 1 2.37 . . 2 . . . . . . . . 4837 1 485 . 1 1 71 71 PRO HB3 H 1 1.73 . . 2 . . . . . . . . 4837 1 486 . 1 1 71 71 PRO HG2 H 1 1.15 . . 2 . . . . . . . . 4837 1 487 . 1 1 71 71 PRO HG3 H 1 1.61 . . 2 . . . . . . . . 4837 1 488 . 1 1 71 71 PRO HD2 H 1 3.38 . . 2 . . . . . . . . 4837 1 489 . 1 1 71 71 PRO HD3 H 1 2.89 . . 2 . . . . . . . . 4837 1 490 . 1 1 72 72 PRO HA H 1 5.63 . . 1 . . . . . . . . 4837 1 491 . 1 1 72 72 PRO HB2 H 1 3.06 . . 2 . . . . . . . . 4837 1 492 . 1 1 72 72 PRO HB3 H 1 1.90 . . 2 . . . . . . . . 4837 1 493 . 1 1 72 72 PRO HG2 H 1 2.32 . . 2 . . . . . . . . 4837 1 494 . 1 1 72 72 PRO HG3 H 1 2.22 . . 2 . . . . . . . . 4837 1 495 . 1 1 72 72 PRO HD2 H 1 3.65 . . 1 . . . . . . . . 4837 1 496 . 1 1 72 72 PRO HD3 H 1 4.36 . . 1 . . . . . . . . 4837 1 497 . 1 1 73 73 LEU H H 1 9.12 . . 1 . . . . . . . . 4837 1 498 . 1 1 73 73 LEU HA H 1 4.06 . . 1 . . . . . . . . 4837 1 499 . 1 1 73 73 LEU HB2 H 1 5.90 . . 2 . . . . . . . . 4837 1 500 . 1 1 73 73 LEU HB3 H 1 2.94 . . 2 . . . . . . . . 4837 1 501 . 1 1 73 73 LEU HG H 1 1.45 . . 1 . . . . . . . . 4837 1 502 . 1 1 73 73 LEU HD11 H 1 -0.45 . . 1 . . . . . . . . 4837 1 503 . 1 1 73 73 LEU HD12 H 1 -0.45 . . 1 . . . . . . . . 4837 1 504 . 1 1 73 73 LEU HD13 H 1 -0.45 . . 1 . . . . . . . . 4837 1 505 . 1 1 73 73 LEU HD21 H 1 3.41 . . 1 . . . . . . . . 4837 1 506 . 1 1 73 73 LEU HD22 H 1 3.41 . . 1 . . . . . . . . 4837 1 507 . 1 1 73 73 LEU HD23 H 1 3.41 . . 1 . . . . . . . . 4837 1 508 . 1 1 74 74 ALA H H 1 7.76 . . 1 . . . . . . . . 4837 1 509 . 1 1 74 74 ALA HA H 1 4.12 . . 1 . . . . . . . . 4837 1 510 . 1 1 74 74 ALA HB1 H 1 1.48 . . 1 . . . . . . . . 4837 1 511 . 1 1 74 74 ALA HB2 H 1 1.48 . . 1 . . . . . . . . 4837 1 512 . 1 1 74 74 ALA HB3 H 1 1.48 . . 1 . . . . . . . . 4837 1 513 . 1 1 75 75 PRO HA H 1 3.32 . . 1 . . . . . . . . 4837 1 514 . 1 1 75 75 PRO HB2 H 1 1.52 . . 2 . . . . . . . . 4837 1 515 . 1 1 75 75 PRO HB3 H 1 0.09 . . 2 . . . . . . . . 4837 1 516 . 1 1 75 75 PRO HG2 H 1 0.24 . . 2 . . . . . . . . 4837 1 517 . 1 1 75 75 PRO HG3 H 1 0.55 . . 2 . . . . . . . . 4837 1 518 . 1 1 75 75 PRO HD2 H 1 4.02 . . 1 . . . . . . . . 4837 1 519 . 1 1 75 75 PRO HD3 H 1 4.02 . . 1 . . . . . . . . 4837 1 520 . 1 1 76 76 ARG H H 1 8.38 . . 1 . . . . . . . . 4837 1 521 . 1 1 76 76 ARG HA H 1 4.51 . . 1 . . . . . . . . 4837 1 522 . 1 1 76 76 ARG HB3 H 1 1.90 . . 2 . . . . . . . . 4837 1 523 . 1 1 76 76 ARG HG2 H 1 1.55 . . 2 . . . . . . . . 4837 1 524 . 1 1 76 76 ARG HG3 H 1 0.73 . . 2 . . . . . . . . 4837 1 525 . 1 1 76 76 ARG HD2 H 1 3.14 . . 2 . . . . . . . . 4837 1 526 . 1 1 76 76 ARG HD3 H 1 2.92 . . 2 . . . . . . . . 4837 1 527 . 1 1 76 76 ARG HE H 1 7.46 . . 1 . . . . . . . . 4837 1 528 . 1 1 77 77 VAL H H 1 7.10 . . 1 . . . . . . . . 4837 1 529 . 1 1 77 77 VAL HA H 1 4.13 . . 1 . . . . . . . . 4837 1 530 . 1 1 77 77 VAL HB H 1 2.09 . . 1 . . . . . . . . 4837 1 531 . 1 1 77 77 VAL HG11 H 1 1.21 . . 1 . . . . . . . . 4837 1 532 . 1 1 77 77 VAL HG12 H 1 1.21 . . 1 . . . . . . . . 4837 1 533 . 1 1 77 77 VAL HG13 H 1 1.21 . . 1 . . . . . . . . 4837 1 534 . 1 1 77 77 VAL HG21 H 1 1.01 . . 1 . . . . . . . . 4837 1 535 . 1 1 77 77 VAL HG22 H 1 1.01 . . 1 . . . . . . . . 4837 1 536 . 1 1 77 77 VAL HG23 H 1 1.01 . . 1 . . . . . . . . 4837 1 537 . 1 1 78 78 ASN H H 1 7.98 . . 1 . . . . . . . . 4837 1 538 . 1 1 78 78 ASN HA H 1 4.95 . . 1 . . . . . . . . 4837 1 539 . 1 1 78 78 ASN HB2 H 1 2.58 . . 2 . . . . . . . . 4837 1 540 . 1 1 78 78 ASN HB3 H 1 2.46 . . 2 . . . . . . . . 4837 1 541 . 1 1 78 78 ASN HD21 H 1 7.04 . . 2 . . . . . . . . 4837 1 542 . 1 1 78 78 ASN HD22 H 1 7.26 . . 2 . . . . . . . . 4837 1 543 . 1 1 79 79 THR H H 1 8.24 . . 1 . . . . . . . . 4837 1 544 . 1 1 79 79 THR HA H 1 4.28 . . 1 . . . . . . . . 4837 1 545 . 1 1 79 79 THR HB H 1 4.38 . . 1 . . . . . . . . 4837 1 546 . 1 1 79 79 THR HG21 H 1 1.24 . . 1 . . . . . . . . 4837 1 547 . 1 1 79 79 THR HG22 H 1 1.24 . . 1 . . . . . . . . 4837 1 548 . 1 1 79 79 THR HG23 H 1 1.24 . . 1 . . . . . . . . 4837 1 549 . 1 1 80 80 LYS H H 1 7.18 . . 1 . . . . . . . . 4837 1 550 . 1 1 80 80 LYS HA H 1 3.94 . . 1 . . . . . . . . 4837 1 551 . 1 1 80 80 LYS HB2 H 1 1.60 . . 1 . . . . . . . . 4837 1 552 . 1 1 80 80 LYS HB3 H 1 1.54 . . 1 . . . . . . . . 4837 1 553 . 1 1 80 80 LYS HG2 H 1 1.34 . . 2 . . . . . . . . 4837 1 554 . 1 1 80 80 LYS HG3 H 1 1.24 . . 2 . . . . . . . . 4837 1 555 . 1 1 80 80 LYS HD2 H 1 1.50 . . 2 . . . . . . . . 4837 1 556 . 1 1 80 80 LYS HD3 H 1 1.47 . . 2 . . . . . . . . 4837 1 557 . 1 1 80 80 LYS HE2 H 1 2.82 . . 2 . . . . . . . . 4837 1 558 . 1 1 80 80 LYS HE3 H 1 2.83 . . 2 . . . . . . . . 4837 1 559 . 1 1 81 81 ARG H H 1 7.11 . . 1 . . . . . . . . 4837 1 560 . 1 1 81 81 ARG HA H 1 3.45 . . 1 . . . . . . . . 4837 1 561 . 1 1 81 81 ARG HB2 H 1 1.34 . . 2 . . . . . . . . 4837 1 562 . 1 1 81 81 ARG HB3 H 1 0.80 . . 2 . . . . . . . . 4837 1 563 . 1 1 81 81 ARG HG2 H 1 1.09 . . 1 . . . . . . . . 4837 1 564 . 1 1 81 81 ARG HG3 H 1 1.17 . . 1 . . . . . . . . 4837 1 565 . 1 1 81 81 ARG HD2 H 1 2.13 . . 2 . . . . . . . . 4837 1 566 . 1 1 81 81 ARG HD3 H 1 1.57 . . 2 . . . . . . . . 4837 1 567 . 1 1 81 81 ARG HE H 1 6.28 . . 1 . . . . . . . . 4837 1 568 . 1 1 82 82 PHE H H 1 8.71 . . 1 . . . . . . . . 4837 1 569 . 1 1 82 82 PHE HB2 H 1 2.77 . . 2 . . . . . . . . 4837 1 570 . 1 1 82 82 PHE HB3 H 1 3.38 . . 2 . . . . . . . . 4837 1 571 . 1 1 82 82 PHE HD1 H 1 6.67 . . 1 . . . . . . . . 4837 1 572 . 1 1 82 82 PHE HD2 H 1 6.67 . . 1 . . . . . . . . 4837 1 573 . 1 1 82 82 PHE HE1 H 1 6.54 . . 1 . . . . . . . . 4837 1 574 . 1 1 82 82 PHE HE2 H 1 6.54 . . 1 . . . . . . . . 4837 1 575 . 1 1 82 82 PHE HZ H 1 6.02 . . 1 . . . . . . . . 4837 1 576 . 1 1 83 83 THR H H 1 7.67 . . 1 . . . . . . . . 4837 1 577 . 1 1 83 83 THR HA H 1 3.92 . . 1 . . . . . . . . 4837 1 578 . 1 1 83 83 THR HB H 1 3.98 . . 1 . . . . . . . . 4837 1 579 . 1 1 83 83 THR HG21 H 1 1.07 . . 1 . . . . . . . . 4837 1 580 . 1 1 83 83 THR HG22 H 1 1.07 . . 1 . . . . . . . . 4837 1 581 . 1 1 83 83 THR HG23 H 1 1.07 . . 1 . . . . . . . . 4837 1 582 . 1 1 84 84 ASP H H 1 8.14 . . 1 . . . . . . . . 4837 1 583 . 1 1 84 84 ASP HA H 1 4.77 . . 1 . . . . . . . . 4837 1 584 . 1 1 84 84 ASP HB2 H 1 2.67 . . 2 . . . . . . . . 4837 1 585 . 1 1 84 84 ASP HB3 H 1 2.38 . . 2 . . . . . . . . 4837 1 586 . 1 1 85 85 ILE H H 1 8.27 . . 1 . . . . . . . . 4837 1 587 . 1 1 85 85 ILE HA H 1 3.67 . . 1 . . . . . . . . 4837 1 588 . 1 1 85 85 ILE HB H 1 1.81 . . 1 . . . . . . . . 4837 1 589 . 1 1 85 85 ILE HG21 H 1 0.90 . . 1 . . . . . . . . 4837 1 590 . 1 1 85 85 ILE HG22 H 1 0.90 . . 1 . . . . . . . . 4837 1 591 . 1 1 85 85 ILE HG23 H 1 0.90 . . 1 . . . . . . . . 4837 1 592 . 1 1 85 85 ILE HG12 H 1 1.46 . . 1 . . . . . . . . 4837 1 593 . 1 1 85 85 ILE HG13 H 1 1.16 . . 1 . . . . . . . . 4837 1 594 . 1 1 85 85 ILE HD11 H 1 0.82 . . 1 . . . . . . . . 4837 1 595 . 1 1 85 85 ILE HD12 H 1 0.82 . . 1 . . . . . . . . 4837 1 596 . 1 1 85 85 ILE HD13 H 1 0.82 . . 1 . . . . . . . . 4837 1 597 . 1 1 86 86 ASP H H 1 8.22 . . 1 . . . . . . . . 4837 1 598 . 1 1 86 86 ASP HA H 1 4.47 . . 1 . . . . . . . . 4837 1 599 . 1 1 86 86 ASP HB2 H 1 2.72 . . 2 . . . . . . . . 4837 1 600 . 1 1 86 86 ASP HB3 H 1 2.69 . . 2 . . . . . . . . 4837 1 601 . 1 1 87 87 LYS H H 1 7.71 . . 1 . . . . . . . . 4837 1 602 . 1 1 87 87 LYS HA H 1 4.39 . . 1 . . . . . . . . 4837 1 603 . 1 1 87 87 LYS HB2 H 1 1.89 . . 2 . . . . . . . . 4837 1 604 . 1 1 87 87 LYS HB3 H 1 1.78 . . 2 . . . . . . . . 4837 1 605 . 1 1 87 87 LYS HG2 H 1 1.50 . . 2 . . . . . . . . 4837 1 606 . 1 1 87 87 LYS HG3 H 1 1.40 . . 2 . . . . . . . . 4837 1 607 . 1 1 87 87 LYS HD2 H 1 1.66 . . 2 . . . . . . . . 4837 1 608 . 1 1 88 88 VAL H H 1 7.98 . . 1 . . . . . . . . 4837 1 609 . 1 1 88 88 VAL HA H 1 3.71 . . 1 . . . . . . . . 4837 1 610 . 1 1 88 88 VAL HB H 1 2.01 . . 1 . . . . . . . . 4837 1 611 . 1 1 88 88 VAL HG11 H 1 0.77 . . 1 . . . . . . . . 4837 1 612 . 1 1 88 88 VAL HG12 H 1 0.77 . . 1 . . . . . . . . 4837 1 613 . 1 1 88 88 VAL HG13 H 1 0.77 . . 1 . . . . . . . . 4837 1 614 . 1 1 88 88 VAL HG21 H 1 0.71 . . 1 . . . . . . . . 4837 1 615 . 1 1 88 88 VAL HG22 H 1 0.71 . . 1 . . . . . . . . 4837 1 616 . 1 1 88 88 VAL HG23 H 1 0.71 . . 1 . . . . . . . . 4837 1 617 . 1 1 89 89 GLU H H 1 8.43 . . 1 . . . . . . . . 4837 1 618 . 1 1 89 89 GLU HA H 1 4.38 . . 1 . . . . . . . . 4837 1 619 . 1 1 89 89 GLU HB2 H 1 2.33 . . 1 . . . . . . . . 4837 1 620 . 1 1 89 89 GLU HB3 H 1 2.33 . . 1 . . . . . . . . 4837 1 621 . 1 1 89 89 GLU HG2 H 1 2.62 . . 2 . . . . . . . . 4837 1 622 . 1 1 89 89 GLU HG3 H 1 2.61 . . 2 . . . . . . . . 4837 1 623 . 1 1 90 90 ASP H H 1 7.95 . . 1 . . . . . . . . 4837 1 624 . 1 1 90 90 ASP HA H 1 4.93 . . 1 . . . . . . . . 4837 1 625 . 1 1 90 90 ASP HB2 H 1 3.10 . . 2 . . . . . . . . 4837 1 626 . 1 1 90 90 ASP HB3 H 1 3.09 . . 2 . . . . . . . . 4837 1 627 . 1 1 91 91 GLU H H 1 8.99 . . 1 . . . . . . . . 4837 1 628 . 1 1 91 91 GLU HA H 1 5.09 . . 1 . . . . . . . . 4837 1 629 . 1 1 91 91 GLU HB2 H 1 2.60 . . 2 . . . . . . . . 4837 1 630 . 1 1 91 91 GLU HB3 H 1 2.47 . . 2 . . . . . . . . 4837 1 631 . 1 1 91 91 GLU HG2 H 1 2.89 . . 2 . . . . . . . . 4837 1 632 . 1 1 91 91 GLU HG3 H 1 2.79 . . 2 . . . . . . . . 4837 1 633 . 1 1 92 92 PHE H H 1 10.15 . . 1 . . . . . . . . 4837 1 634 . 1 1 92 92 PHE HA H 1 6.58 . . 1 . . . . . . . . 4837 1 635 . 1 1 92 92 PHE HB2 H 1 3.76 . . 2 . . . . . . . . 4837 1 636 . 1 1 92 92 PHE HB3 H 1 3.90 . . 2 . . . . . . . . 4837 1 637 . 1 1 92 92 PHE HD1 H 1 8.12 . . 1 . . . . . . . . 4837 1 638 . 1 1 92 92 PHE HD2 H 1 8.12 . . 1 . . . . . . . . 4837 1 639 . 1 1 92 92 PHE HE1 H 1 6.40 . . 1 . . . . . . . . 4837 1 640 . 1 1 92 92 PHE HE2 H 1 6.40 . . 1 . . . . . . . . 4837 1 641 . 1 1 92 92 PHE HZ H 1 6.07 . . 1 . . . . . . . . 4837 1 642 . 1 1 93 93 THR H H 1 8.57 . . 1 . . . . . . . . 4837 1 643 . 1 1 93 93 THR HA H 1 5.24 . . 1 . . . . . . . . 4837 1 644 . 1 1 93 93 THR HB H 1 4.98 . . 1 . . . . . . . . 4837 1 645 . 1 1 93 93 THR HG21 H 1 1.71 . . 1 . . . . . . . . 4837 1 646 . 1 1 93 93 THR HG22 H 1 1.71 . . 1 . . . . . . . . 4837 1 647 . 1 1 93 93 THR HG23 H 1 1.71 . . 1 . . . . . . . . 4837 1 648 . 1 1 94 94 LYS H H 1 9.30 . . 1 . . . . . . . . 4837 1 649 . 1 1 94 94 LYS HA H 1 5.37 . . 1 . . . . . . . . 4837 1 650 . 1 1 94 94 LYS HB2 H 1 3.58 . . 1 . . . . . . . . 4837 1 651 . 1 1 94 94 LYS HB3 H 1 3.27 . . 1 . . . . . . . . 4837 1 652 . 1 1 94 94 LYS HG2 H 1 3.26 . . 2 . . . . . . . . 4837 1 653 . 1 1 94 94 LYS HG3 H 1 2.68 . . 2 . . . . . . . . 4837 1 654 . 1 1 94 94 LYS HD2 H 1 2.57 . . 2 . . . . . . . . 4837 1 655 . 1 1 94 94 LYS HE2 H 1 3.71 . . 1 . . . . . . . . 4837 1 656 . 1 1 94 94 LYS HE3 H 1 3.71 . . 1 . . . . . . . . 4837 1 657 . 1 1 95 95 HIS H H 1 12.26 . . 1 . . . . . . . . 4837 1 658 . 1 1 95 95 HIS HA H 1 11.24 . . 1 . . . . . . . . 4837 1 659 . 1 1 95 95 HIS HB2 H 1 20.64 . . 1 . . . . . . . . 4837 1 660 . 1 1 95 95 HIS HB3 H 1 11.89 . . 1 . . . . . . . . 4837 1 661 . 1 1 96 96 CYS H H 1 11.72 . . 1 . . . . . . . . 4837 1 662 . 1 1 96 96 CYS HA H 1 5.61 . . 1 . . . . . . . . 4837 1 663 . 1 1 96 96 CYS HB2 H 1 5.19 . . 1 . . . . . . . . 4837 1 664 . 1 1 96 96 CYS HB3 H 1 4.31 . . 1 . . . . . . . . 4837 1 665 . 1 1 97 97 ASN H H 1 9.43 . . 1 . . . . . . . . 4837 1 666 . 1 1 97 97 ASN HA H 1 4.55 . . 1 . . . . . . . . 4837 1 667 . 1 1 97 97 ASN HB2 H 1 3.86 . . 2 . . . . . . . . 4837 1 668 . 1 1 97 97 ASN HB3 H 1 3.35 . . 2 . . . . . . . . 4837 1 669 . 1 1 97 97 ASN HD21 H 1 7.91 . . 2 . . . . . . . . 4837 1 670 . 1 1 97 97 ASN HD22 H 1 7.41 . . 2 . . . . . . . . 4837 1 671 . 1 1 98 98 ASP H H 1 10.59 . . 1 . . . . . . . . 4837 1 672 . 1 1 98 98 ASP HA H 1 5.29 . . 1 . . . . . . . . 4837 1 673 . 1 1 98 98 ASP HB2 H 1 5.56 . . 1 . . . . . . . . 4837 1 674 . 1 1 98 98 ASP HB3 H 1 4.92 . . 1 . . . . . . . . 4837 1 675 . 1 1 99 99 ILE H H 1 10.16 . . 1 . . . . . . . . 4837 1 676 . 1 1 99 99 ILE HA H 1 4.00 . . 1 . . . . . . . . 4837 1 677 . 1 1 99 99 ILE HB H 1 2.33 . . 1 . . . . . . . . 4837 1 678 . 1 1 99 99 ILE HG21 H 1 -1.49 . . 1 . . . . . . . . 4837 1 679 . 1 1 99 99 ILE HG22 H 1 -1.49 . . 1 . . . . . . . . 4837 1 680 . 1 1 99 99 ILE HG23 H 1 -1.49 . . 1 . . . . . . . . 4837 1 681 . 1 1 99 99 ILE HG12 H 1 5.56 . . 2 . . . . . . . . 4837 1 682 . 1 1 99 99 ILE HG13 H 1 0.96 . . 2 . . . . . . . . 4837 1 683 . 1 1 99 99 ILE HD11 H 1 -0.09 . . 1 . . . . . . . . 4837 1 684 . 1 1 99 99 ILE HD12 H 1 -0.09 . . 1 . . . . . . . . 4837 1 685 . 1 1 99 99 ILE HD13 H 1 -0.09 . . 1 . . . . . . . . 4837 1 686 . 1 1 100 100 LEU H H 1 8.99 . . 1 . . . . . . . . 4837 1 687 . 1 1 100 100 LEU HA H 1 4.04 . . 1 . . . . . . . . 4837 1 688 . 1 1 100 100 LEU HB2 H 1 2.22 . . 2 . . . . . . . . 4837 1 689 . 1 1 100 100 LEU HB3 H 1 1.15 . . 2 . . . . . . . . 4837 1 690 . 1 1 100 100 LEU HG H 1 0.69 . . 1 . . . . . . . . 4837 1 691 . 1 1 100 100 LEU HD11 H 1 0.34 . . 2 . . . . . . . . 4837 1 692 . 1 1 100 100 LEU HD12 H 1 0.34 . . 2 . . . . . . . . 4837 1 693 . 1 1 100 100 LEU HD13 H 1 0.34 . . 2 . . . . . . . . 4837 1 694 . 1 1 100 100 LEU HD21 H 1 -0.70 . . 2 . . . . . . . . 4837 1 695 . 1 1 100 100 LEU HD22 H 1 -0.70 . . 2 . . . . . . . . 4837 1 696 . 1 1 100 100 LEU HD23 H 1 -0.70 . . 2 . . . . . . . . 4837 1 697 . 1 1 101 101 GLY H H 1 8.09 . . 1 . . . . . . . . 4837 1 698 . 1 1 101 101 GLY HA2 H 1 4.16 . . 1 . . . . . . . . 4837 1 699 . 1 1 101 101 GLY HA3 H 1 4.37 . . 1 . . . . . . . . 4837 1 700 . 1 1 102 102 ALA H H 1 7.79 . . 1 . . . . . . . . 4837 1 701 . 1 1 102 102 ALA HA H 1 4.69 . . 1 . . . . . . . . 4837 1 702 . 1 1 102 102 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 4837 1 703 . 1 1 102 102 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 4837 1 704 . 1 1 102 102 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 4837 1 705 . 1 1 103 103 ASP H H 1 8.46 . . 1 . . . . . . . . 4837 1 706 . 1 1 103 103 ASP HA H 1 5.09 . . 1 . . . . . . . . 4837 1 707 . 1 1 103 103 ASP HB2 H 1 3.00 . . 1 . . . . . . . . 4837 1 708 . 1 1 103 103 ASP HB3 H 1 2.65 . . 1 . . . . . . . . 4837 1 709 . 1 1 104 104 CYS H H 1 8.81 . . 1 . . . . . . . . 4837 1 710 . 1 1 104 104 CYS HA H 1 4.48 . . 1 . . . . . . . . 4837 1 711 . 1 1 104 104 CYS HB2 H 1 2.99 . . 2 . . . . . . . . 4837 1 712 . 1 1 104 104 CYS HB3 H 1 2.32 . . 2 . . . . . . . . 4837 1 713 . 1 1 105 105 SER H H 1 9.17 . . 1 . . . . . . . . 4837 1 714 . 1 1 105 105 SER HA H 1 4.49 . . 1 . . . . . . . . 4837 1 715 . 1 1 105 105 SER HB2 H 1 4.13 . . 2 . . . . . . . . 4837 1 716 . 1 1 105 105 SER HB3 H 1 3.69 . . 2 . . . . . . . . 4837 1 717 . 1 1 106 106 PRO HA H 1 3.83 . . 1 . . . . . . . . 4837 1 718 . 1 1 106 106 PRO HB2 H 1 2.30 . . 1 . . . . . . . . 4837 1 719 . 1 1 106 106 PRO HB3 H 1 1.83 . . 1 . . . . . . . . 4837 1 720 . 1 1 106 106 PRO HG2 H 1 2.08 . . 2 . . . . . . . . 4837 1 721 . 1 1 106 106 PRO HG3 H 1 2.03 . . 2 . . . . . . . . 4837 1 722 . 1 1 106 106 PRO HD2 H 1 3.70 . . 2 . . . . . . . . 4837 1 723 . 1 1 107 107 SER H H 1 7.54 . . 1 . . . . . . . . 4837 1 724 . 1 1 107 107 SER HA H 1 3.35 . . 1 . . . . . . . . 4837 1 725 . 1 1 107 107 SER HB2 H 1 3.24 . . 2 . . . . . . . . 4837 1 726 . 1 1 107 107 SER HB3 H 1 2.82 . . 2 . . . . . . . . 4837 1 727 . 1 1 108 108 GLU H H 1 7.07 . . 1 . . . . . . . . 4837 1 728 . 1 1 108 108 GLU HA H 1 3.37 . . 1 . . . . . . . . 4837 1 729 . 1 1 108 108 GLU HB2 H 1 1.82 . . 2 . . . . . . . . 4837 1 730 . 1 1 108 108 GLU HB3 H 1 1.70 . . 2 . . . . . . . . 4837 1 731 . 1 1 108 108 GLU HG2 H 1 1.48 . . 2 . . . . . . . . 4837 1 732 . 1 1 108 108 GLU HG3 H 1 0.07 . . 2 . . . . . . . . 4837 1 733 . 1 1 109 109 LYS H H 1 7.68 . . 1 . . . . . . . . 4837 1 734 . 1 1 109 109 LYS HA H 1 3.14 . . 1 . . . . . . . . 4837 1 735 . 1 1 109 109 LYS HB2 H 1 0.70 . . 2 . . . . . . . . 4837 1 736 . 1 1 109 109 LYS HB3 H 1 0.78 . . 2 . . . . . . . . 4837 1 737 . 1 1 109 109 LYS HG2 H 1 0.48 . . 1 . . . . . . . . 4837 1 738 . 1 1 109 109 LYS HG3 H 1 0.48 . . 1 . . . . . . . . 4837 1 739 . 1 1 109 109 LYS HD2 H 1 -0.30 . . 1 . . . . . . . . 4837 1 740 . 1 1 109 109 LYS HD3 H 1 -0.30 . . 1 . . . . . . . . 4837 1 741 . 1 1 109 109 LYS HE2 H 1 2.21 . . 2 . . . . . . . . 4837 1 742 . 1 1 109 109 LYS HE3 H 1 2.59 . . 2 . . . . . . . . 4837 1 743 . 1 1 110 110 ALA H H 1 7.95 . . 1 . . . . . . . . 4837 1 744 . 1 1 110 110 ALA HA H 1 3.74 . . 1 . . . . . . . . 4837 1 745 . 1 1 110 110 ALA HB1 H 1 1.44 . . 1 . . . . . . . . 4837 1 746 . 1 1 110 110 ALA HB2 H 1 1.44 . . 1 . . . . . . . . 4837 1 747 . 1 1 110 110 ALA HB3 H 1 1.44 . . 1 . . . . . . . . 4837 1 748 . 1 1 111 111 ASN H H 1 8.42 . . 1 . . . . . . . . 4837 1 749 . 1 1 111 111 ASN HA H 1 3.95 . . 1 . . . . . . . . 4837 1 750 . 1 1 111 111 ASN HB2 H 1 2.69 . . 2 . . . . . . . . 4837 1 751 . 1 1 111 111 ASN HB3 H 1 2.61 . . 2 . . . . . . . . 4837 1 752 . 1 1 111 111 ASN HD21 H 1 8.10 . . 2 . . . . . . . . 4837 1 753 . 1 1 111 111 ASN HD22 H 1 7.84 . . 2 . . . . . . . . 4837 1 754 . 1 1 112 112 PHE H H 1 8.38 . . 1 . . . . . . . . 4837 1 755 . 1 1 112 112 PHE HA H 1 4.06 . . 1 . . . . . . . . 4837 1 756 . 1 1 112 112 PHE HB2 H 1 3.00 . . 2 . . . . . . . . 4837 1 757 . 1 1 112 112 PHE HB3 H 1 2.64 . . 2 . . . . . . . . 4837 1 758 . 1 1 112 112 PHE HD1 H 1 6.71 . . 1 . . . . . . . . 4837 1 759 . 1 1 112 112 PHE HD2 H 1 6.71 . . 1 . . . . . . . . 4837 1 760 . 1 1 112 112 PHE HE1 H 1 5.94 . . 1 . . . . . . . . 4837 1 761 . 1 1 112 112 PHE HE2 H 1 5.94 . . 1 . . . . . . . . 4837 1 762 . 1 1 112 112 PHE HZ H 1 5.85 . . 1 . . . . . . . . 4837 1 763 . 1 1 113 113 ILE H H 1 8.24 . . 1 . . . . . . . . 4837 1 764 . 1 1 113 113 ILE HA H 1 2.72 . . 1 . . . . . . . . 4837 1 765 . 1 1 113 113 ILE HB H 1 1.78 . . 1 . . . . . . . . 4837 1 766 . 1 1 113 113 ILE HG21 H 1 0.28 . . 1 . . . . . . . . 4837 1 767 . 1 1 113 113 ILE HG22 H 1 0.28 . . 1 . . . . . . . . 4837 1 768 . 1 1 113 113 ILE HG23 H 1 0.28 . . 1 . . . . . . . . 4837 1 769 . 1 1 113 113 ILE HG12 H 1 1.45 . . 2 . . . . . . . . 4837 1 770 . 1 1 113 113 ILE HG13 H 1 0.56 . . 2 . . . . . . . . 4837 1 771 . 1 1 113 113 ILE HD11 H 1 0.43 . . 1 . . . . . . . . 4837 1 772 . 1 1 113 113 ILE HD12 H 1 0.43 . . 1 . . . . . . . . 4837 1 773 . 1 1 113 113 ILE HD13 H 1 0.43 . . 1 . . . . . . . . 4837 1 774 . 1 1 114 114 ALA H H 1 8.07 . . 1 . . . . . . . . 4837 1 775 . 1 1 114 114 ALA HA H 1 3.77 . . 1 . . . . . . . . 4837 1 776 . 1 1 114 114 ALA HB1 H 1 1.27 . . 1 . . . . . . . . 4837 1 777 . 1 1 114 114 ALA HB2 H 1 1.27 . . 1 . . . . . . . . 4837 1 778 . 1 1 114 114 ALA HB3 H 1 1.27 . . 1 . . . . . . . . 4837 1 779 . 1 1 115 115 TYR H H 1 7.97 . . 1 . . . . . . . . 4837 1 780 . 1 1 115 115 TYR HA H 1 4.31 . . 1 . . . . . . . . 4837 1 781 . 1 1 115 115 TYR HB2 H 1 3.65 . . 1 . . . . . . . . 4837 1 782 . 1 1 115 115 TYR HB3 H 1 3.03 . . 1 . . . . . . . . 4837 1 783 . 1 1 115 115 TYR HD1 H 1 6.76 . . 1 . . . . . . . . 4837 1 784 . 1 1 115 115 TYR HE1 H 1 6.56 . . 1 . . . . . . . . 4837 1 785 . 1 1 115 115 TYR HD2 H 1 6.76 . . 1 . . . . . . . . 4837 1 786 . 1 1 115 115 TYR HE2 H 1 6.56 . . 1 . . . . . . . . 4837 1 787 . 1 1 116 116 LEU H H 1 8.38 . . 1 . . . . . . . . 4837 1 788 . 1 1 116 116 LEU HA H 1 2.95 . . 1 . . . . . . . . 4837 1 789 . 1 1 116 116 LEU HB2 H 1 1.70 . . 2 . . . . . . . . 4837 1 790 . 1 1 116 116 LEU HB3 H 1 0.76 . . 2 . . . . . . . . 4837 1 791 . 1 1 116 116 LEU HG H 1 0.54 . . 1 . . . . . . . . 4837 1 792 . 1 1 116 116 LEU HD11 H 1 0.24 . . 2 . . . . . . . . 4837 1 793 . 1 1 116 116 LEU HD12 H 1 0.24 . . 2 . . . . . . . . 4837 1 794 . 1 1 116 116 LEU HD13 H 1 0.24 . . 2 . . . . . . . . 4837 1 795 . 1 1 116 116 LEU HD21 H 1 0.09 . . 2 . . . . . . . . 4837 1 796 . 1 1 116 116 LEU HD22 H 1 0.09 . . 2 . . . . . . . . 4837 1 797 . 1 1 116 116 LEU HD23 H 1 0.09 . . 2 . . . . . . . . 4837 1 798 . 1 1 117 117 LEU H H 1 7.33 . . 1 . . . . . . . . 4837 1 799 . 1 1 117 117 LEU HA H 1 3.75 . . 1 . . . . . . . . 4837 1 800 . 1 1 117 117 LEU HB2 H 1 1.34 . . 2 . . . . . . . . 4837 1 801 . 1 1 117 117 LEU HB3 H 1 1.53 . . 2 . . . . . . . . 4837 1 802 . 1 1 117 117 LEU HG H 1 1.89 . . 1 . . . . . . . . 4837 1 803 . 1 1 117 117 LEU HD11 H 1 0.64 . . 2 . . . . . . . . 4837 1 804 . 1 1 117 117 LEU HD12 H 1 0.64 . . 2 . . . . . . . . 4837 1 805 . 1 1 117 117 LEU HD13 H 1 0.64 . . 2 . . . . . . . . 4837 1 806 . 1 1 117 117 LEU HD21 H 1 0.73 . . 2 . . . . . . . . 4837 1 807 . 1 1 117 117 LEU HD22 H 1 0.73 . . 2 . . . . . . . . 4837 1 808 . 1 1 117 117 LEU HD23 H 1 0.73 . . 2 . . . . . . . . 4837 1 809 . 1 1 118 118 THR H H 1 7.85 . . 1 . . . . . . . . 4837 1 810 . 1 1 118 118 THR HA H 1 4.38 . . 1 . . . . . . . . 4837 1 811 . 1 1 118 118 THR HB H 1 4.38 . . 1 . . . . . . . . 4837 1 812 . 1 1 118 118 THR HG21 H 1 1.41 . . 1 . . . . . . . . 4837 1 813 . 1 1 118 118 THR HG22 H 1 1.41 . . 1 . . . . . . . . 4837 1 814 . 1 1 118 118 THR HG23 H 1 1.41 . . 1 . . . . . . . . 4837 1 815 . 1 1 118 118 THR HG1 H 1 5.61 . . 1 . . . . . . . . 4837 1 816 . 1 1 119 119 GLU H H 1 6.67 . . 1 . . . . . . . . 4837 1 817 . 1 1 119 119 GLU HA H 1 5.09 . . 1 . . . . . . . . 4837 1 818 . 1 1 119 119 GLU HB2 H 1 1.57 . . 2 . . . . . . . . 4837 1 819 . 1 1 119 119 GLU HB3 H 1 1.83 . . 2 . . . . . . . . 4837 1 820 . 1 1 119 119 GLU HG2 H 1 2.11 . . 2 . . . . . . . . 4837 1 821 . 1 1 119 119 GLU HG3 H 1 2.03 . . 2 . . . . . . . . 4837 1 822 . 1 1 120 120 THR H H 1 8.46 . . 1 . . . . . . . . 4837 1 823 . 1 1 120 120 THR HA H 1 4.34 . . 1 . . . . . . . . 4837 1 824 . 1 1 120 120 THR HB H 1 4.34 . . 1 . . . . . . . . 4837 1 825 . 1 1 120 120 THR HG21 H 1 1.03 . . 1 . . . . . . . . 4837 1 826 . 1 1 120 120 THR HG22 H 1 1.03 . . 1 . . . . . . . . 4837 1 827 . 1 1 120 120 THR HG23 H 1 1.03 . . 1 . . . . . . . . 4837 1 828 . 1 1 121 121 LYS H H 1 8.55 . . 1 . . . . . . . . 4837 1 829 . 1 1 121 121 LYS HA H 1 5.04 . . 1 . . . . . . . . 4837 1 830 . 1 1 121 121 LYS HB2 H 1 1.95 . . 1 . . . . . . . . 4837 1 831 . 1 1 121 121 LYS HB3 H 1 1.95 . . 1 . . . . . . . . 4837 1 832 . 1 1 121 121 LYS HG2 H 1 1.53 . . 2 . . . . . . . . 4837 1 833 . 1 1 121 121 LYS HG3 H 1 1.43 . . 2 . . . . . . . . 4837 1 834 . 1 1 121 121 LYS HD2 H 1 1.82 . . 2 . . . . . . . . 4837 1 835 . 1 1 121 121 LYS HD3 H 1 1.80 . . 2 . . . . . . . . 4837 1 836 . 1 1 121 121 LYS HE2 H 1 3.09 . . 2 . . . . . . . . 4837 1 837 . 1 1 121 121 LYS HE3 H 1 3.08 . . 2 . . . . . . . . 4837 1 838 . 1 1 122 122 PRO HA H 1 4.69 . . 1 . . . . . . . . 4837 1 839 . 1 1 122 122 PRO HB2 H 1 2.75 . . 2 . . . . . . . . 4837 1 840 . 1 1 122 122 PRO HB3 H 1 2.26 . . 2 . . . . . . . . 4837 1 841 . 1 1 122 122 PRO HG2 H 1 2.26 . . 2 . . . . . . . . 4837 1 842 . 1 1 122 122 PRO HG3 H 1 1.43 . . 2 . . . . . . . . 4837 1 843 . 1 1 122 122 PRO HD2 H 1 3.85 . . 2 . . . . . . . . 4837 1 844 . 1 1 122 122 PRO HD3 H 1 3.94 . . 2 . . . . . . . . 4837 1 845 . 1 1 123 123 THR H H 1 9.70 . . 1 . . . . . . . . 4837 1 846 . 1 1 123 123 THR HA H 1 4.61 . . 1 . . . . . . . . 4837 1 847 . 1 1 123 123 THR HG21 H 1 1.45 . . 1 . . . . . . . . 4837 1 848 . 1 1 123 123 THR HG22 H 1 1.45 . . 1 . . . . . . . . 4837 1 849 . 1 1 123 123 THR HG23 H 1 1.45 . . 1 . . . . . . . . 4837 1 850 . 1 1 124 124 LYS H H 1 8.16 . . 1 . . . . . . . . 4837 1 851 . 1 1 124 124 LYS HA H 1 4.40 . . 1 . . . . . . . . 4837 1 852 . 1 1 124 124 LYS HB2 H 1 2.02 . . 1 . . . . . . . . 4837 1 853 . 1 1 124 124 LYS HB3 H 1 2.02 . . 1 . . . . . . . . 4837 1 854 . 1 1 124 124 LYS HG2 H 1 1.92 . . 2 . . . . . . . . 4837 1 855 . 1 1 124 124 LYS HD2 H 1 1.61 . . 2 . . . . . . . . 4837 1 856 . 1 1 124 124 LYS HE2 H 1 3.19 . . 2 . . . . . . . . 4837 1 857 . 1 1 124 124 LYS HE3 H 1 3.18 . . 2 . . . . . . . . 4837 1 stop_ save_ save_chem_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_2 _Assigned_chem_shift_list.Entry_ID 4837 _Assigned_chem_shift_list.ID 2 _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 . 4837 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 HEC_ox HAC H 1 -0.42 . . 1 . . . . . . . . 4837 2 2 . 2 2 1 1 HEC_ox 1HBC H 1 0.21 . . 1 . . . . . . . . 4837 2 3 . 2 2 1 1 HEC_ox 2HBC H 1 0.21 . . 1 . . . . . . . . 4837 2 4 . 2 2 1 1 HEC_ox 3HBC H 1 0.21 . . 1 . . . . . . . . 4837 2 5 . 2 2 1 1 HEC_ox 1HMC H 1 17.57 . . 1 . . . . . . . . 4837 2 6 . 2 2 1 1 HEC_ox 2HMC H 1 17.57 . . 1 . . . . . . . . 4837 2 7 . 2 2 1 1 HEC_ox 3HMC H 1 17.57 . . 1 . . . . . . . . 4837 2 8 . 2 2 1 1 HEC_ox HHC H 1 2.43 . . 1 . . . . . . . . 4837 2 9 . 2 2 1 1 HEC_ox 1HMD H 1 12.80 . . 1 . . . . . . . . 4837 2 10 . 2 2 1 1 HEC_ox 2HMD H 1 12.80 . . 1 . . . . . . . . 4837 2 11 . 2 2 1 1 HEC_ox 3HMD H 1 12.80 . . 1 . . . . . . . . 4837 2 12 . 2 2 1 1 HEC_ox 1HAD H 1 9.61 . . 1 . . . . . . . . 4837 2 13 . 2 2 1 1 HEC_ox 2HAD H 1 3.83 . . 1 . . . . . . . . 4837 2 14 . 2 2 1 1 HEC_ox 1HBD H 1 -2.16 . . 2 . . . . . . . . 4837 2 15 . 2 2 1 1 HEC_ox 2HBD H 1 0.62 . . 2 . . . . . . . . 4837 2 16 . 2 2 1 1 HEC_ox 1HAA H 1 8.11 . . 2 . . . . . . . . 4837 2 17 . 2 2 1 1 HEC_ox 2HAA H 1 4.63 . . 2 . . . . . . . . 4837 2 18 . 2 2 1 1 HEC_ox 1HBA H 1 -0.09 . . 2 . . . . . . . . 4837 2 19 . 2 2 1 1 HEC_ox 2HBA H 1 -0.40 . . 2 . . . . . . . . 4837 2 20 . 2 2 1 1 HEC_ox 1HMA H 1 14.56 . . 1 . . . . . . . . 4837 2 21 . 2 2 1 1 HEC_ox 2HMA H 1 14.56 . . 1 . . . . . . . . 4837 2 22 . 2 2 1 1 HEC_ox 3HMA H 1 14.56 . . 1 . . . . . . . . 4837 2 23 . 2 2 1 1 HEC_ox HHA H 1 1.57 . . 1 . . . . . . . . 4837 2 24 . 2 2 1 1 HEC_ox 1HMB H 1 8.62 . . 1 . . . . . . . . 4837 2 25 . 2 2 1 1 HEC_ox 2HMB H 1 8.62 . . 1 . . . . . . . . 4837 2 26 . 2 2 1 1 HEC_ox 3HMB H 1 8.62 . . 1 . . . . . . . . 4837 2 27 . 2 2 1 1 HEC_ox HAB H 1 -2.27 . . 1 . . . . . . . . 4837 2 28 . 2 2 1 1 HEC_ox HHB H 1 -2.38 . . 1 . . . . . . . . 4837 2 stop_ save_