data_1333 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 1333 _Entry.Title ; Sequential 1H NMR Assignments of Iron(II) Cytochrome c551 from Pseudomonas aeruginosa ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-04-13 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 David Detlefsen . J. . 1333 2 V. Thanabal . . . 1333 3 V. Pecoraro . L. . 1333 4 Gerhard Wagner . . . 1333 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 1333 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 482 1333 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 7 . . 2014-06-19 . update author 'Update natural source information' 1333 6 . . 2010-06-14 . update BMRB 'Complete natural source information' 1333 5 . . 2008-10-16 . update BMRB 'Sequence information corrected' 1333 4 . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 1333 3 . . 1996-04-13 . revision BMRB 'Link to the Protein Data Bank added' 1333 2 . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 1333 1 . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 1333 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 1333 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Detlefsen, David J., Thanabal, V., Pecoraro, V. L., Wagner, Gerhard, "Sequential 1H NMR Assignments of Iron(II) Cytochrome c551 from Pseudomonas aeruginosa," Biochemistry 29 (40), 9377-9386 (1990). ; _Citation.Title ; Sequential 1H NMR Assignments of Iron(II) Cytochrome c551 from Pseudomonas aeruginosa ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 29 _Citation.Journal_issue 40 _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 9377 _Citation.Page_last 9386 _Citation.Year 1990 _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 David Detlefsen . J. . 1333 1 2 V. Thanabal . . . 1333 1 3 V. Pecoraro . L. . 1333 1 4 Gerhard Wagner . . . 1333 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cytochrome_c551 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cytochrome_c551 _Assembly.Entry_ID 1333 _Assembly.ID 1 _Assembly.Name 'cytochrome c551' _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'cytochrome c551' 1 $cytochrome_c551 . . . . . . . . . 1333 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'cytochrome c551' system 1333 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cytochrome_c551 _Entity.Sf_category entity _Entity.Sf_framecode cytochrome_c551 _Entity.Entry_ID 1333 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'cytochrome c551' _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 ; EDPEVLFKNKGCVACHAIDT KMVGPAYKDVAAKFAGQAGA EAELAQRIKNGSQGVWGPIP MPPNAVSDDEAQTLAKWVLS Q ; _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 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 10132 . "cytochrome c551" . . . . . 100.00 82 100.00 100.00 3.77e-51 . . . . 1333 1 2 no BMRB 10133 . "cytochrome c551" . . . . . 100.00 82 100.00 100.00 3.77e-51 . . . . 1333 1 3 no BMRB 1334 . "cytochrome c551" . . . . . 95.06 77 100.00 100.00 3.37e-48 . . . . 1333 1 4 no BMRB 1734 . "cytochrome c551" . . . . . 100.00 82 97.53 97.53 1.38e-48 . . . . 1333 1 5 no BMRB 1866 . "cytochrome c551" . . . . . 100.00 82 97.53 97.53 1.38e-48 . . . . 1333 1 6 no BMRB 2968 . "cytochrome c551" . . . . . 100.00 82 100.00 100.00 3.77e-51 . . . . 1333 1 7 no PDB 2EXV . "Crystal Structure Of The F7a Mutant Of The Cytochrome C551 From Pseudomonas Aeruginosa" . . . . . 100.00 82 98.77 98.77 6.98e-50 . . . . 1333 1 8 no PDB 2PAC . "Solution Structure Of Fe(ii) Cytochrome C551 From Pseudomonas Aeruginosa As Determined By Two-dimensional 1h Nmr" . . . . . 100.00 82 100.00 100.00 3.77e-51 . . . . 1333 1 9 no PDB 351C . "Structure Of Cytochrome C551 From P. Aeruginosa Refined At 1.6 Angstroms Resolution And Comparison Of The Two Redox Forms" . . . . . 100.00 82 100.00 100.00 3.77e-51 . . . . 1333 1 10 no PDB 3X39 . "Domain-swapped Dimer Of Pseudomonas Aeruginosa Cytochrome C551" . . . . . 100.00 82 100.00 100.00 3.77e-51 . . . . 1333 1 11 no PDB 451C . "Structure Of Cytochrome C551 From P. Aeruginosa Refined At 1.6 Angstroms Resolution And Comparison Of The Two Redox Forms" . . . . . 100.00 82 100.00 100.00 3.77e-51 . . . . 1333 1 12 no DBJ BAD11780 . "nirM [Burkholderia cepacia]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 13 no DBJ BAK92489 . "cytochrome c-551 precursor [Pseudomonas aeruginosa NCGM2.S1]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 14 no DBJ BAP19663 . "cytochrome c-551 precursor [Pseudomonas aeruginosa]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 15 no DBJ BAP48532 . "cytochrome c-551 precursor [Pseudomonas aeruginosa]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 16 no DBJ BAQ37290 . "cytochrome c-551 precursor [Pseudomonas aeruginosa]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 17 no EMBL CAA35703 . "unnamed protein product [Pseudomonas aeruginosa]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 18 no EMBL CAA35958 . "cytochrome c-551 [Pseudomonas aeruginosa]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 19 no EMBL CAW25242 . "cytochrome c-551 precursor [Pseudomonas aeruginosa LESB58]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 20 no EMBL CCQ85614 . "Cytochrome c551 NirM [Pseudomonas aeruginosa 18A]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 21 no EMBL CDH68848 . "Cytochrome c-551 [Pseudomonas aeruginosa MH38]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 22 no GB AAG03907 . "cytochrome c-551 precursor [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 23 no GB AAT49429 . "PA0518, partial [synthetic construct]" . . . . . 100.00 105 98.77 100.00 1.61e-50 . . . . 1333 1 24 no GB ABJ15480 . "cytochrome c-551 precursor [Pseudomonas aeruginosa UCBPP-PA14]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 25 no GB ABR83995 . "cytochrome c-551 precursor [Pseudomonas aeruginosa PA7]" . . . . . 100.00 104 98.77 98.77 3.83e-50 . . . . 1333 1 26 no GB AEO73006 . "cytochrome c-551 precursor [Pseudomonas aeruginosa M18]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 27 no PRF 630481A . "cytochrome c551" . . . . . 100.00 82 100.00 100.00 3.77e-51 . . . . 1333 1 28 no REF NP_249209 . "cytochrome C-551 [Pseudomonas aeruginosa PAO1]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 29 no REF WP_003084872 . "MULTISPECIES: cytochrome c-551 [Pseudomonas]" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 30 no REF WP_003118863 . "cytochrome C biogenesis protein CcsA [Pseudomonas aeruginosa]" . . . . . 100.00 104 98.77 98.77 1.30e-50 . . . . 1333 1 31 no REF WP_003129143 . "MULTISPECIES: cytochrome c-551 [Pseudomonas]" . . . . . 100.00 104 100.00 100.00 3.34e-51 . . . . 1333 1 32 no REF WP_012074083 . "cytochrome C biogenesis protein CcsA [Pseudomonas aeruginosa]" . . . . . 100.00 104 98.77 98.77 3.83e-50 . . . . 1333 1 33 no SP P00099 . "RecName: Full=Cytochrome c-551; AltName: Full=Cytochrome C8; AltName: Full=Cytochrome c551; Flags: Precursor" . . . . . 100.00 104 100.00 100.00 3.10e-51 . . . . 1333 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'cytochrome c551' common 1333 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 . GLU . 1333 1 2 . ASP . 1333 1 3 . PRO . 1333 1 4 . GLU . 1333 1 5 . VAL . 1333 1 6 . LEU . 1333 1 7 . PHE . 1333 1 8 . LYS . 1333 1 9 . ASN . 1333 1 10 . LYS . 1333 1 11 . GLY . 1333 1 12 . CYS . 1333 1 13 . VAL . 1333 1 14 . ALA . 1333 1 15 . CYS . 1333 1 16 . HIS . 1333 1 17 . ALA . 1333 1 18 . ILE . 1333 1 19 . ASP . 1333 1 20 . THR . 1333 1 21 . LYS . 1333 1 22 . MET . 1333 1 23 . VAL . 1333 1 24 . GLY . 1333 1 25 . PRO . 1333 1 26 . ALA . 1333 1 27 . TYR . 1333 1 28 . LYS . 1333 1 29 . ASP . 1333 1 30 . VAL . 1333 1 31 . ALA . 1333 1 32 . ALA . 1333 1 33 . LYS . 1333 1 34 . PHE . 1333 1 35 . ALA . 1333 1 36 . GLY . 1333 1 37 . GLN . 1333 1 38 . ALA . 1333 1 39 . GLY . 1333 1 40 . ALA . 1333 1 41 . GLU . 1333 1 42 . ALA . 1333 1 43 . GLU . 1333 1 44 . LEU . 1333 1 45 . ALA . 1333 1 46 . GLN . 1333 1 47 . ARG . 1333 1 48 . ILE . 1333 1 49 . LYS . 1333 1 50 . ASN . 1333 1 51 . GLY . 1333 1 52 . SER . 1333 1 53 . GLN . 1333 1 54 . GLY . 1333 1 55 . VAL . 1333 1 56 . TRP . 1333 1 57 . GLY . 1333 1 58 . PRO . 1333 1 59 . ILE . 1333 1 60 . PRO . 1333 1 61 . MET . 1333 1 62 . PRO . 1333 1 63 . PRO . 1333 1 64 . ASN . 1333 1 65 . ALA . 1333 1 66 . VAL . 1333 1 67 . SER . 1333 1 68 . ASP . 1333 1 69 . ASP . 1333 1 70 . GLU . 1333 1 71 . ALA . 1333 1 72 . GLN . 1333 1 73 . THR . 1333 1 74 . LEU . 1333 1 75 . ALA . 1333 1 76 . LYS . 1333 1 77 . TRP . 1333 1 78 . VAL . 1333 1 79 . LEU . 1333 1 80 . SER . 1333 1 81 . GLN . 1333 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 . GLU 1 1 1333 1 . ASP 2 2 1333 1 . PRO 3 3 1333 1 . GLU 4 4 1333 1 . VAL 5 5 1333 1 . LEU 6 6 1333 1 . PHE 7 7 1333 1 . LYS 8 8 1333 1 . ASN 9 9 1333 1 . LYS 10 10 1333 1 . GLY 11 11 1333 1 . CYS 12 12 1333 1 . VAL 13 13 1333 1 . ALA 14 14 1333 1 . CYS 15 15 1333 1 . HIS 16 16 1333 1 . ALA 17 17 1333 1 . ILE 18 18 1333 1 . ASP 19 19 1333 1 . THR 20 20 1333 1 . LYS 21 21 1333 1 . MET 22 22 1333 1 . VAL 23 23 1333 1 . GLY 24 24 1333 1 . PRO 25 25 1333 1 . ALA 26 26 1333 1 . TYR 27 27 1333 1 . LYS 28 28 1333 1 . ASP 29 29 1333 1 . VAL 30 30 1333 1 . ALA 31 31 1333 1 . ALA 32 32 1333 1 . LYS 33 33 1333 1 . PHE 34 34 1333 1 . ALA 35 35 1333 1 . GLY 36 36 1333 1 . GLN 37 37 1333 1 . ALA 38 38 1333 1 . GLY 39 39 1333 1 . ALA 40 40 1333 1 . GLU 41 41 1333 1 . ALA 42 42 1333 1 . GLU 43 43 1333 1 . LEU 44 44 1333 1 . ALA 45 45 1333 1 . GLN 46 46 1333 1 . ARG 47 47 1333 1 . ILE 48 48 1333 1 . LYS 49 49 1333 1 . ASN 50 50 1333 1 . GLY 51 51 1333 1 . SER 52 52 1333 1 . GLN 53 53 1333 1 . GLY 54 54 1333 1 . VAL 55 55 1333 1 . TRP 56 56 1333 1 . GLY 57 57 1333 1 . PRO 58 58 1333 1 . ILE 59 59 1333 1 . PRO 60 60 1333 1 . MET 61 61 1333 1 . PRO 62 62 1333 1 . PRO 63 63 1333 1 . ASN 64 64 1333 1 . ALA 65 65 1333 1 . VAL 66 66 1333 1 . SER 67 67 1333 1 . ASP 68 68 1333 1 . ASP 69 69 1333 1 . GLU 70 70 1333 1 . ALA 71 71 1333 1 . GLN 72 72 1333 1 . THR 73 73 1333 1 . LEU 74 74 1333 1 . ALA 75 75 1333 1 . LYS 76 76 1333 1 . TRP 77 77 1333 1 . VAL 78 78 1333 1 . LEU 79 79 1333 1 . SER 80 80 1333 1 . GLN 81 81 1333 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 1333 _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_c551 . 287 organism . 'Pseudomonas aeruginosa' 'Pseudomonas aeruginosa' . . Bacteria . Pseudomonas aeruginosa . . . . . . . . . . . . . . . . . . . . . 1333 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 1333 _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_c551 . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1333 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 1333 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 1333 _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 6.8 . na 1333 1 temperature 298 . K 1333 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 1333 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 1333 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 unknown unknown . . 'spectrometer information not available' . . 1333 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 1333 _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 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 1333 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 1333 _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 . DSS . . . . . ppm 0 . . . . . . . . . . . . 1333 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 1333 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_one _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_one . 1333 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 GLU HA H 1 3.99 . . 1 . . . . . . . . 1333 1 2 . 1 1 1 1 GLU HB2 H 1 1.87 . . 2 . . . . . . . . 1333 1 3 . 1 1 1 1 GLU HB3 H 1 2.08 . . 2 . . . . . . . . 1333 1 4 . 1 1 1 1 GLU HG2 H 1 2.27 . . 2 . . . . . . . . 1333 1 5 . 1 1 1 1 GLU HG3 H 1 2.52 . . 2 . . . . . . . . 1333 1 6 . 1 1 2 2 ASP H H 1 9.42 . . 1 . . . . . . . . 1333 1 7 . 1 1 2 2 ASP HA H 1 4.73 . . 1 . . . . . . . . 1333 1 8 . 1 1 2 2 ASP HB2 H 1 2.57 . . 2 . . . . . . . . 1333 1 9 . 1 1 2 2 ASP HB3 H 1 2.78 . . 2 . . . . . . . . 1333 1 10 . 1 1 3 3 PRO HA H 1 3.74 . . 1 . . . . . . . . 1333 1 11 . 1 1 3 3 PRO HB2 H 1 1.67 . . 1 . . . . . . . . 1333 1 12 . 1 1 3 3 PRO HB3 H 1 1.67 . . 1 . . . . . . . . 1333 1 13 . 1 1 3 3 PRO HG2 H 1 1.58 . . 1 . . . . . . . . 1333 1 14 . 1 1 3 3 PRO HG3 H 1 1.58 . . 1 . . . . . . . . 1333 1 15 . 1 1 3 3 PRO HD2 H 1 3.91 . . 2 . . . . . . . . 1333 1 16 . 1 1 3 3 PRO HD3 H 1 3.55 . . 2 . . . . . . . . 1333 1 17 . 1 1 4 4 GLU H H 1 8.27 . . 1 . . . . . . . . 1333 1 18 . 1 1 4 4 GLU HA H 1 3.19 . . 1 . . . . . . . . 1333 1 19 . 1 1 4 4 GLU HB2 H 1 1.87 . . 2 . . . . . . . . 1333 1 20 . 1 1 4 4 GLU HB3 H 1 1.82 . . 2 . . . . . . . . 1333 1 21 . 1 1 4 4 GLU HG2 H 1 2.19 . . 1 . . . . . . . . 1333 1 22 . 1 1 4 4 GLU HG3 H 1 2.19 . . 1 . . . . . . . . 1333 1 23 . 1 1 5 5 VAL H H 1 7.01 . . 1 . . . . . . . . 1333 1 24 . 1 1 5 5 VAL HA H 1 3.64 . . 1 . . . . . . . . 1333 1 25 . 1 1 5 5 VAL HB H 1 2.19 . . 1 . . . . . . . . 1333 1 26 . 1 1 5 5 VAL HG11 H 1 .88 . . 2 . . . . . . . . 1333 1 27 . 1 1 5 5 VAL HG12 H 1 .88 . . 2 . . . . . . . . 1333 1 28 . 1 1 5 5 VAL HG13 H 1 .88 . . 2 . . . . . . . . 1333 1 29 . 1 1 5 5 VAL HG21 H 1 .96 . . 2 . . . . . . . . 1333 1 30 . 1 1 5 5 VAL HG22 H 1 .96 . . 2 . . . . . . . . 1333 1 31 . 1 1 5 5 VAL HG23 H 1 .96 . . 2 . . . . . . . . 1333 1 32 . 1 1 6 6 LEU H H 1 7.54 . . 1 . . . . . . . . 1333 1 33 . 1 1 6 6 LEU HA H 1 4.06 . . 1 . . . . . . . . 1333 1 34 . 1 1 6 6 LEU HB2 H 1 1.25 . . 2 . . . . . . . . 1333 1 35 . 1 1 6 6 LEU HB3 H 1 2.03 . . 2 . . . . . . . . 1333 1 36 . 1 1 6 6 LEU HG H 1 1.59 . . 1 . . . . . . . . 1333 1 37 . 1 1 6 6 LEU HD11 H 1 .87 . . 2 . . . . . . . . 1333 1 38 . 1 1 6 6 LEU HD12 H 1 .87 . . 2 . . . . . . . . 1333 1 39 . 1 1 6 6 LEU HD13 H 1 .87 . . 2 . . . . . . . . 1333 1 40 . 1 1 6 6 LEU HD21 H 1 .88 . . 2 . . . . . . . . 1333 1 41 . 1 1 6 6 LEU HD22 H 1 .88 . . 2 . . . . . . . . 1333 1 42 . 1 1 6 6 LEU HD23 H 1 .88 . . 2 . . . . . . . . 1333 1 43 . 1 1 7 7 PHE H H 1 8.38 . . 1 . . . . . . . . 1333 1 44 . 1 1 7 7 PHE HA H 1 4.24 . . 1 . . . . . . . . 1333 1 45 . 1 1 7 7 PHE HB2 H 1 2.97 . . 2 . . . . . . . . 1333 1 46 . 1 1 7 7 PHE HB3 H 1 2.86 . . 2 . . . . . . . . 1333 1 47 . 1 1 7 7 PHE HD1 H 1 7.26 . . 1 . . . . . . . . 1333 1 48 . 1 1 7 7 PHE HD2 H 1 7.26 . . 1 . . . . . . . . 1333 1 49 . 1 1 7 7 PHE HE1 H 1 6.91 . . 1 . . . . . . . . 1333 1 50 . 1 1 7 7 PHE HE2 H 1 6.91 . . 1 . . . . . . . . 1333 1 51 . 1 1 7 7 PHE HZ H 1 7.12 . . 1 . . . . . . . . 1333 1 52 . 1 1 8 8 LYS H H 1 6.89 . . 1 . . . . . . . . 1333 1 53 . 1 1 8 8 LYS HA H 1 3.87 . . 1 . . . . . . . . 1333 1 54 . 1 1 9 9 ASN H H 1 8.8 . . 1 . . . . . . . . 1333 1 55 . 1 1 9 9 ASN HA H 1 4.58 . . 1 . . . . . . . . 1333 1 56 . 1 1 9 9 ASN HB2 H 1 2.9 . . 1 . . . . . . . . 1333 1 57 . 1 1 9 9 ASN HB3 H 1 2.9 . . 1 . . . . . . . . 1333 1 58 . 1 1 9 9 ASN HD21 H 1 6.96 . . 2 . . . . . . . . 1333 1 59 . 1 1 9 9 ASN HD22 H 1 7.67 . . 2 . . . . . . . . 1333 1 60 . 1 1 10 10 LYS H H 1 8.97 . . 1 . . . . . . . . 1333 1 61 . 1 1 10 10 LYS HA H 1 4.8 . . 1 . . . . . . . . 1333 1 62 . 1 1 10 10 LYS HB2 H 1 2.53 . . 1 . . . . . . . . 1333 1 63 . 1 1 10 10 LYS HB3 H 1 2.53 . . 1 . . . . . . . . 1333 1 64 . 1 1 11 11 GLY H H 1 7.88 . . 1 . . . . . . . . 1333 1 65 . 1 1 11 11 GLY HA2 H 1 3.97 . . 2 . . . . . . . . 1333 1 66 . 1 1 11 11 GLY HA3 H 1 4.62 . . 2 . . . . . . . . 1333 1 67 . 1 1 12 12 CYS H H 1 8.46 . . 1 . . . . . . . . 1333 1 68 . 1 1 12 12 CYS HA H 1 4.92 . . 1 . . . . . . . . 1333 1 69 . 1 1 12 12 CYS HB2 H 1 3 . . 2 . . . . . . . . 1333 1 70 . 1 1 12 12 CYS HB3 H 1 3.3 . . 2 . . . . . . . . 1333 1 71 . 1 1 13 13 VAL H H 1 6.61 . . 1 . . . . . . . . 1333 1 72 . 1 1 13 13 VAL HA H 1 3.53 . . 1 . . . . . . . . 1333 1 73 . 1 1 13 13 VAL HB H 1 .98 . . 1 . . . . . . . . 1333 1 74 . 1 1 13 13 VAL HG11 H 1 .61 . . 2 . . . . . . . . 1333 1 75 . 1 1 13 13 VAL HG12 H 1 .61 . . 2 . . . . . . . . 1333 1 76 . 1 1 13 13 VAL HG13 H 1 .61 . . 2 . . . . . . . . 1333 1 77 . 1 1 13 13 VAL HG21 H 1 .81 . . 2 . . . . . . . . 1333 1 78 . 1 1 13 13 VAL HG22 H 1 .81 . . 2 . . . . . . . . 1333 1 79 . 1 1 13 13 VAL HG23 H 1 .81 . . 2 . . . . . . . . 1333 1 80 . 1 1 14 14 ALA H H 1 7.32 . . 1 . . . . . . . . 1333 1 81 . 1 1 14 14 ALA HA H 1 4.07 . . 1 . . . . . . . . 1333 1 82 . 1 1 14 14 ALA HB1 H 1 1.62 . . 1 . . . . . . . . 1333 1 83 . 1 1 14 14 ALA HB2 H 1 1.62 . . 1 . . . . . . . . 1333 1 84 . 1 1 14 14 ALA HB3 H 1 1.62 . . 1 . . . . . . . . 1333 1 85 . 1 1 15 15 CYS H H 1 6.87 . . 1 . . . . . . . . 1333 1 86 . 1 1 15 15 CYS HA H 1 4.3 . . 1 . . . . . . . . 1333 1 87 . 1 1 15 15 CYS HB2 H 1 .93 . . 2 . . . . . . . . 1333 1 88 . 1 1 15 15 CYS HB3 H 1 1.79 . . 2 . . . . . . . . 1333 1 89 . 1 1 16 16 HIS H H 1 6.75 . . 1 . . . . . . . . 1333 1 90 . 1 1 16 16 HIS HA H 1 3.68 . . 1 . . . . . . . . 1333 1 91 . 1 1 16 16 HIS HB2 H 1 .13 . . 2 . . . . . . . . 1333 1 92 . 1 1 16 16 HIS HB3 H 1 .82 . . 2 . . . . . . . . 1333 1 93 . 1 1 16 16 HIS HD2 H 1 .56 . . 1 . . . . . . . . 1333 1 94 . 1 1 16 16 HIS HE1 H 1 .66 . . 1 . . . . . . . . 1333 1 95 . 1 1 17 17 ALA H H 1 7.72 . . 1 . . . . . . . . 1333 1 96 . 1 1 17 17 ALA HA H 1 4.16 . . 1 . . . . . . . . 1333 1 97 . 1 1 17 17 ALA HB1 H 1 1.18 . . 1 . . . . . . . . 1333 1 98 . 1 1 17 17 ALA HB2 H 1 1.18 . . 1 . . . . . . . . 1333 1 99 . 1 1 17 17 ALA HB3 H 1 1.18 . . 1 . . . . . . . . 1333 1 100 . 1 1 18 18 ILE H H 1 8.34 . . 1 . . . . . . . . 1333 1 101 . 1 1 18 18 ILE HA H 1 3.14 . . 1 . . . . . . . . 1333 1 102 . 1 1 18 18 ILE HB H 1 1.5 . . 1 . . . . . . . . 1333 1 103 . 1 1 18 18 ILE HG12 H 1 1.22 . . 2 . . . . . . . . 1333 1 104 . 1 1 18 18 ILE HG13 H 1 .68 . . 2 . . . . . . . . 1333 1 105 . 1 1 18 18 ILE HG21 H 1 .52 . . 1 . . . . . . . . 1333 1 106 . 1 1 18 18 ILE HG22 H 1 .52 . . 1 . . . . . . . . 1333 1 107 . 1 1 18 18 ILE HG23 H 1 .52 . . 1 . . . . . . . . 1333 1 108 . 1 1 18 18 ILE HD11 H 1 .59 . . 1 . . . . . . . . 1333 1 109 . 1 1 18 18 ILE HD12 H 1 .59 . . 1 . . . . . . . . 1333 1 110 . 1 1 18 18 ILE HD13 H 1 .59 . . 1 . . . . . . . . 1333 1 111 . 1 1 19 19 ASP H H 1 8.03 . . 1 . . . . . . . . 1333 1 112 . 1 1 19 19 ASP HA H 1 4.41 . . 1 . . . . . . . . 1333 1 113 . 1 1 19 19 ASP HB2 H 1 2.4 . . 2 . . . . . . . . 1333 1 114 . 1 1 19 19 ASP HB3 H 1 2.61 . . 2 . . . . . . . . 1333 1 115 . 1 1 20 20 THR H H 1 6.46 . . 1 . . . . . . . . 1333 1 116 . 1 1 20 20 THR HA H 1 4.34 . . 1 . . . . . . . . 1333 1 117 . 1 1 20 20 THR HB H 1 3.7 . . 1 . . . . . . . . 1333 1 118 . 1 1 20 20 THR HG21 H 1 .89 . . 1 . . . . . . . . 1333 1 119 . 1 1 20 20 THR HG22 H 1 .89 . . 1 . . . . . . . . 1333 1 120 . 1 1 20 20 THR HG23 H 1 .89 . . 1 . . . . . . . . 1333 1 121 . 1 1 21 21 LYS H H 1 8.43 . . 1 . . . . . . . . 1333 1 122 . 1 1 21 21 LYS HA H 1 3.51 . . 1 . . . . . . . . 1333 1 123 . 1 1 21 21 LYS HB2 H 1 1.6 . . 2 . . . . . . . . 1333 1 124 . 1 1 21 21 LYS HB3 H 1 1.71 . . 2 . . . . . . . . 1333 1 125 . 1 1 22 22 MET H H 1 7.31 . . 1 . . . . . . . . 1333 1 126 . 1 1 22 22 MET HA H 1 4.28 . . 1 . . . . . . . . 1333 1 127 . 1 1 23 23 VAL H H 1 6.92 . . 1 . . . . . . . . 1333 1 128 . 1 1 23 23 VAL HA H 1 3.87 . . 1 . . . . . . . . 1333 1 129 . 1 1 23 23 VAL HB H 1 1.79 . . 1 . . . . . . . . 1333 1 130 . 1 1 23 23 VAL HG11 H 1 1.1 . . 2 . . . . . . . . 1333 1 131 . 1 1 23 23 VAL HG12 H 1 1.1 . . 2 . . . . . . . . 1333 1 132 . 1 1 23 23 VAL HG13 H 1 1.1 . . 2 . . . . . . . . 1333 1 133 . 1 1 23 23 VAL HG21 H 1 1.53 . . 2 . . . . . . . . 1333 1 134 . 1 1 23 23 VAL HG22 H 1 1.53 . . 2 . . . . . . . . 1333 1 135 . 1 1 23 23 VAL HG23 H 1 1.53 . . 2 . . . . . . . . 1333 1 136 . 1 1 24 24 GLY H H 1 6.67 . . 1 . . . . . . . . 1333 1 137 . 1 1 24 24 GLY HA2 H 1 .03 . . 2 . . . . . . . . 1333 1 138 . 1 1 24 24 GLY HA3 H 1 3.64 . . 2 . . . . . . . . 1333 1 139 . 1 1 25 25 PRO HA H 1 3.5 . . 1 . . . . . . . . 1333 1 140 . 1 1 25 25 PRO HB2 H 1 .42 . . 2 . . . . . . . . 1333 1 141 . 1 1 25 25 PRO HB3 H 1 .86 . . 2 . . . . . . . . 1333 1 142 . 1 1 25 25 PRO HG2 H 1 .02 . . 2 . . . . . . . . 1333 1 143 . 1 1 25 25 PRO HG3 H 1 .12 . . 2 . . . . . . . . 1333 1 144 . 1 1 25 25 PRO HD2 H 1 2.01 . . 2 . . . . . . . . 1333 1 145 . 1 1 25 25 PRO HD3 H 1 2.86 . . 2 . . . . . . . . 1333 1 146 . 1 1 26 26 ALA H H 1 8.5 . . 1 . . . . . . . . 1333 1 147 . 1 1 26 26 ALA HA H 1 3.76 . . 1 . . . . . . . . 1333 1 148 . 1 1 26 26 ALA HB1 H 1 .69 . . 1 . . . . . . . . 1333 1 149 . 1 1 26 26 ALA HB2 H 1 .69 . . 1 . . . . . . . . 1333 1 150 . 1 1 26 26 ALA HB3 H 1 .69 . . 1 . . . . . . . . 1333 1 151 . 1 1 27 27 TYR H H 1 7.52 . . 1 . . . . . . . . 1333 1 152 . 1 1 27 27 TYR HA H 1 4.04 . . 1 . . . . . . . . 1333 1 153 . 1 1 27 27 TYR HB2 H 1 2.28 . . 2 . . . . . . . . 1333 1 154 . 1 1 27 27 TYR HB3 H 1 2.66 . . 2 . . . . . . . . 1333 1 155 . 1 1 27 27 TYR HD1 H 1 5.71 . . 1 . . . . . . . . 1333 1 156 . 1 1 27 27 TYR HD2 H 1 5.71 . . 1 . . . . . . . . 1333 1 157 . 1 1 28 28 LYS H H 1 8.88 . . 1 . . . . . . . . 1333 1 158 . 1 1 28 28 LYS HA H 1 4.04 . . 1 . . . . . . . . 1333 1 159 . 1 1 28 28 LYS HB2 H 1 1.62 . . 1 . . . . . . . . 1333 1 160 . 1 1 28 28 LYS HB3 H 1 1.62 . . 1 . . . . . . . . 1333 1 161 . 1 1 29 29 ASP H H 1 6.62 . . 1 . . . . . . . . 1333 1 162 . 1 1 29 29 ASP HA H 1 4.67 . . 1 . . . . . . . . 1333 1 163 . 1 1 29 29 ASP HB2 H 1 2.67 . . 2 . . . . . . . . 1333 1 164 . 1 1 29 29 ASP HB3 H 1 2.75 . . 2 . . . . . . . . 1333 1 165 . 1 1 30 30 VAL H H 1 7.61 . . 1 . . . . . . . . 1333 1 166 . 1 1 30 30 VAL HA H 1 4.12 . . 1 . . . . . . . . 1333 1 167 . 1 1 30 30 VAL HB H 1 2.18 . . 1 . . . . . . . . 1333 1 168 . 1 1 30 30 VAL HG11 H 1 .69 . . 2 . . . . . . . . 1333 1 169 . 1 1 30 30 VAL HG12 H 1 .69 . . 2 . . . . . . . . 1333 1 170 . 1 1 30 30 VAL HG13 H 1 .69 . . 2 . . . . . . . . 1333 1 171 . 1 1 30 30 VAL HG21 H 1 1.55 . . 2 . . . . . . . . 1333 1 172 . 1 1 30 30 VAL HG22 H 1 1.55 . . 2 . . . . . . . . 1333 1 173 . 1 1 30 30 VAL HG23 H 1 1.55 . . 2 . . . . . . . . 1333 1 174 . 1 1 31 31 ALA H H 1 8.63 . . 1 . . . . . . . . 1333 1 175 . 1 1 31 31 ALA HA H 1 3.98 . . 1 . . . . . . . . 1333 1 176 . 1 1 31 31 ALA HB1 H 1 1.54 . . 1 . . . . . . . . 1333 1 177 . 1 1 31 31 ALA HB2 H 1 1.54 . . 1 . . . . . . . . 1333 1 178 . 1 1 31 31 ALA HB3 H 1 1.54 . . 1 . . . . . . . . 1333 1 179 . 1 1 32 32 ALA H H 1 7.59 . . 1 . . . . . . . . 1333 1 180 . 1 1 32 32 ALA HA H 1 4.15 . . 1 . . . . . . . . 1333 1 181 . 1 1 32 32 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 1333 1 182 . 1 1 32 32 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 1333 1 183 . 1 1 32 32 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 1333 1 184 . 1 1 33 33 LYS H H 1 7.84 . . 1 . . . . . . . . 1333 1 185 . 1 1 33 33 LYS HA H 1 4.02 . . 1 . . . . . . . . 1333 1 186 . 1 1 33 33 LYS HB2 H 1 1.99 . . 1 . . . . . . . . 1333 1 187 . 1 1 33 33 LYS HB3 H 1 1.99 . . 1 . . . . . . . . 1333 1 188 . 1 1 34 34 PHE H H 1 7.69 . . 1 . . . . . . . . 1333 1 189 . 1 1 34 34 PHE HA H 1 4.52 . . 1 . . . . . . . . 1333 1 190 . 1 1 34 34 PHE HB2 H 1 2.69 . . 2 . . . . . . . . 1333 1 191 . 1 1 34 34 PHE HB3 H 1 3.41 . . 2 . . . . . . . . 1333 1 192 . 1 1 34 34 PHE HD1 H 1 7.62 . . 1 . . . . . . . . 1333 1 193 . 1 1 34 34 PHE HD2 H 1 7.62 . . 1 . . . . . . . . 1333 1 194 . 1 1 34 34 PHE HE1 H 1 7.65 . . 1 . . . . . . . . 1333 1 195 . 1 1 34 34 PHE HE2 H 1 7.65 . . 1 . . . . . . . . 1333 1 196 . 1 1 34 34 PHE HZ H 1 7.6 . . 1 . . . . . . . . 1333 1 197 . 1 1 35 35 ALA H H 1 7.71 . . 1 . . . . . . . . 1333 1 198 . 1 1 35 35 ALA HA H 1 4.18 . . 1 . . . . . . . . 1333 1 199 . 1 1 35 35 ALA HB1 H 1 1.5 . . 1 . . . . . . . . 1333 1 200 . 1 1 35 35 ALA HB2 H 1 1.5 . . 1 . . . . . . . . 1333 1 201 . 1 1 35 35 ALA HB3 H 1 1.5 . . 1 . . . . . . . . 1333 1 202 . 1 1 36 36 GLY H H 1 8.89 . . 1 . . . . . . . . 1333 1 203 . 1 1 36 36 GLY HA2 H 1 3.93 . . 2 . . . . . . . . 1333 1 204 . 1 1 36 36 GLY HA3 H 1 4.02 . . 2 . . . . . . . . 1333 1 205 . 1 1 37 37 GLN H H 1 7.73 . . 1 . . . . . . . . 1333 1 206 . 1 1 37 37 GLN HA H 1 4.5 . . 1 . . . . . . . . 1333 1 207 . 1 1 37 37 GLN HB2 H 1 2.2 . . 1 . . . . . . . . 1333 1 208 . 1 1 37 37 GLN HB3 H 1 2.2 . . 1 . . . . . . . . 1333 1 209 . 1 1 37 37 GLN HG2 H 1 2.32 . . 2 . . . . . . . . 1333 1 210 . 1 1 37 37 GLN HG3 H 1 2.34 . . 2 . . . . . . . . 1333 1 211 . 1 1 37 37 GLN HE21 H 1 6.81 . . 2 . . . . . . . . 1333 1 212 . 1 1 37 37 GLN HE22 H 1 7.63 . . 2 . . . . . . . . 1333 1 213 . 1 1 38 38 ALA H H 1 8.97 . . 1 . . . . . . . . 1333 1 214 . 1 1 38 38 ALA HA H 1 4.25 . . 1 . . . . . . . . 1333 1 215 . 1 1 38 38 ALA HB1 H 1 1.41 . . 1 . . . . . . . . 1333 1 216 . 1 1 38 38 ALA HB2 H 1 1.41 . . 1 . . . . . . . . 1333 1 217 . 1 1 38 38 ALA HB3 H 1 1.41 . . 1 . . . . . . . . 1333 1 218 . 1 1 39 39 GLY H H 1 9.1 . . 1 . . . . . . . . 1333 1 219 . 1 1 39 39 GLY HA2 H 1 3.83 . . 2 . . . . . . . . 1333 1 220 . 1 1 39 39 GLY HA3 H 1 4.06 . . 2 . . . . . . . . 1333 1 221 . 1 1 40 40 ALA H H 1 7.7 . . 1 . . . . . . . . 1333 1 222 . 1 1 40 40 ALA HA H 1 4.05 . . 1 . . . . . . . . 1333 1 223 . 1 1 40 40 ALA HB1 H 1 1.6 . . 1 . . . . . . . . 1333 1 224 . 1 1 40 40 ALA HB2 H 1 1.6 . . 1 . . . . . . . . 1333 1 225 . 1 1 40 40 ALA HB3 H 1 1.6 . . 1 . . . . . . . . 1333 1 226 . 1 1 41 41 GLU H H 1 8.82 . . 1 . . . . . . . . 1333 1 227 . 1 1 41 41 GLU HA H 1 3.6 . . 1 . . . . . . . . 1333 1 228 . 1 1 41 41 GLU HB2 H 1 1.98 . . 1 . . . . . . . . 1333 1 229 . 1 1 41 41 GLU HB3 H 1 1.98 . . 1 . . . . . . . . 1333 1 230 . 1 1 42 42 ALA H H 1 7.86 . . 1 . . . . . . . . 1333 1 231 . 1 1 42 42 ALA HA H 1 4.07 . . 1 . . . . . . . . 1333 1 232 . 1 1 42 42 ALA HB1 H 1 1.38 . . 1 . . . . . . . . 1333 1 233 . 1 1 42 42 ALA HB2 H 1 1.38 . . 1 . . . . . . . . 1333 1 234 . 1 1 42 42 ALA HB3 H 1 1.38 . . 1 . . . . . . . . 1333 1 235 . 1 1 43 43 GLU H H 1 7.77 . . 1 . . . . . . . . 1333 1 236 . 1 1 43 43 GLU HA H 1 4.08 . . 1 . . . . . . . . 1333 1 237 . 1 1 43 43 GLU HB2 H 1 1.92 . . 2 . . . . . . . . 1333 1 238 . 1 1 43 43 GLU HB3 H 1 2.1 . . 2 . . . . . . . . 1333 1 239 . 1 1 44 44 LEU H H 1 8.66 . . 1 . . . . . . . . 1333 1 240 . 1 1 44 44 LEU HA H 1 3.88 . . 1 . . . . . . . . 1333 1 241 . 1 1 44 44 LEU HB2 H 1 1.33 . . 2 . . . . . . . . 1333 1 242 . 1 1 44 44 LEU HB3 H 1 1.87 . . 2 . . . . . . . . 1333 1 243 . 1 1 44 44 LEU HG H 1 1.65 . . 1 . . . . . . . . 1333 1 244 . 1 1 44 44 LEU HD11 H 1 .75 . . 2 . . . . . . . . 1333 1 245 . 1 1 44 44 LEU HD12 H 1 .75 . . 2 . . . . . . . . 1333 1 246 . 1 1 44 44 LEU HD13 H 1 .75 . . 2 . . . . . . . . 1333 1 247 . 1 1 44 44 LEU HD21 H 1 .78 . . 2 . . . . . . . . 1333 1 248 . 1 1 44 44 LEU HD22 H 1 .78 . . 2 . . . . . . . . 1333 1 249 . 1 1 44 44 LEU HD23 H 1 .78 . . 2 . . . . . . . . 1333 1 250 . 1 1 45 45 ALA H H 1 8.32 . . 1 . . . . . . . . 1333 1 251 . 1 1 45 45 ALA HA H 1 3.78 . . 1 . . . . . . . . 1333 1 252 . 1 1 45 45 ALA HB1 H 1 1.34 . . 1 . . . . . . . . 1333 1 253 . 1 1 45 45 ALA HB2 H 1 1.34 . . 1 . . . . . . . . 1333 1 254 . 1 1 45 45 ALA HB3 H 1 1.34 . . 1 . . . . . . . . 1333 1 255 . 1 1 46 46 GLN H H 1 7.38 . . 1 . . . . . . . . 1333 1 256 . 1 1 46 46 GLN HA H 1 3.82 . . 1 . . . . . . . . 1333 1 257 . 1 1 46 46 GLN HB2 H 1 2.14 . . 1 . . . . . . . . 1333 1 258 . 1 1 46 46 GLN HB3 H 1 2.14 . . 1 . . . . . . . . 1333 1 259 . 1 1 46 46 GLN HG2 H 1 2.38 . . 1 . . . . . . . . 1333 1 260 . 1 1 46 46 GLN HG3 H 1 2.38 . . 1 . . . . . . . . 1333 1 261 . 1 1 46 46 GLN HE21 H 1 7.01 . . 2 . . . . . . . . 1333 1 262 . 1 1 46 46 GLN HE22 H 1 7.29 . . 2 . . . . . . . . 1333 1 263 . 1 1 47 47 ARG H H 1 7.68 . . 1 . . . . . . . . 1333 1 264 . 1 1 47 47 ARG HA H 1 3.66 . . 1 . . . . . . . . 1333 1 265 . 1 1 47 47 ARG HB2 H 1 1.72 . . 1 . . . . . . . . 1333 1 266 . 1 1 47 47 ARG HB3 H 1 1.72 . . 1 . . . . . . . . 1333 1 267 . 1 1 47 47 ARG HD2 H 1 3.05 . . 2 . . . . . . . . 1333 1 268 . 1 1 47 47 ARG HD3 H 1 3.18 . . 2 . . . . . . . . 1333 1 269 . 1 1 47 47 ARG HE H 1 7.43 . . 1 . . . . . . . . 1333 1 270 . 1 1 47 47 ARG HH11 H 1 6.49 . . 1 . . . . . . . . 1333 1 271 . 1 1 47 47 ARG HH12 H 1 6.49 . . 1 . . . . . . . . 1333 1 272 . 1 1 47 47 ARG HH21 H 1 6.49 . . 1 . . . . . . . . 1333 1 273 . 1 1 47 47 ARG HH22 H 1 6.49 . . 1 . . . . . . . . 1333 1 274 . 1 1 48 48 ILE H H 1 8.15 . . 1 . . . . . . . . 1333 1 275 . 1 1 48 48 ILE HA H 1 1.46 . . 1 . . . . . . . . 1333 1 276 . 1 1 48 48 ILE HB H 1 1.7 . . 1 . . . . . . . . 1333 1 277 . 1 1 48 48 ILE HG21 H 1 .62 . . 1 . . . . . . . . 1333 1 278 . 1 1 48 48 ILE HG22 H 1 .62 . . 1 . . . . . . . . 1333 1 279 . 1 1 48 48 ILE HG23 H 1 .62 . . 1 . . . . . . . . 1333 1 280 . 1 1 48 48 ILE HD11 H 1 1.28 . . 1 . . . . . . . . 1333 1 281 . 1 1 48 48 ILE HD12 H 1 1.28 . . 1 . . . . . . . . 1333 1 282 . 1 1 48 48 ILE HD13 H 1 1.28 . . 1 . . . . . . . . 1333 1 283 . 1 1 49 49 LYS H H 1 7.11 . . 1 . . . . . . . . 1333 1 284 . 1 1 49 49 LYS HA H 1 3.82 . . 1 . . . . . . . . 1333 1 285 . 1 1 49 49 LYS HB2 H 1 1.35 . . 2 . . . . . . . . 1333 1 286 . 1 1 49 49 LYS HB3 H 1 1.56 . . 2 . . . . . . . . 1333 1 287 . 1 1 50 50 ASN H H 1 8.08 . . 1 . . . . . . . . 1333 1 288 . 1 1 50 50 ASN HA H 1 4.44 . . 1 . . . . . . . . 1333 1 289 . 1 1 50 50 ASN HB2 H 1 2.56 . . 1 . . . . . . . . 1333 1 290 . 1 1 50 50 ASN HB3 H 1 2.56 . . 1 . . . . . . . . 1333 1 291 . 1 1 50 50 ASN HD21 H 1 7.01 . . 2 . . . . . . . . 1333 1 292 . 1 1 50 50 ASN HD22 H 1 7.3 . . 2 . . . . . . . . 1333 1 293 . 1 1 51 51 GLY H H 1 7.39 . . 1 . . . . . . . . 1333 1 294 . 1 1 51 51 GLY HA2 H 1 1.97 . . 2 . . . . . . . . 1333 1 295 . 1 1 51 51 GLY HA3 H 1 3.56 . . 2 . . . . . . . . 1333 1 296 . 1 1 52 52 SER H H 1 7.18 . . 1 . . . . . . . . 1333 1 297 . 1 1 52 52 SER HA H 1 4.28 . . 1 . . . . . . . . 1333 1 298 . 1 1 52 52 SER HB2 H 1 2.78 . . 1 . . . . . . . . 1333 1 299 . 1 1 52 52 SER HB3 H 1 2.78 . . 1 . . . . . . . . 1333 1 300 . 1 1 53 53 GLN H H 1 7.91 . . 1 . . . . . . . . 1333 1 301 . 1 1 53 53 GLN HA H 1 4.28 . . 1 . . . . . . . . 1333 1 302 . 1 1 53 53 GLN HB2 H 1 1.9 . . 1 . . . . . . . . 1333 1 303 . 1 1 53 53 GLN HB3 H 1 1.9 . . 1 . . . . . . . . 1333 1 304 . 1 1 53 53 GLN HG2 H 1 2.06 . . 2 . . . . . . . . 1333 1 305 . 1 1 53 53 GLN HG3 H 1 2.22 . . 2 . . . . . . . . 1333 1 306 . 1 1 53 53 GLN HE21 H 1 6.84 . . 2 . . . . . . . . 1333 1 307 . 1 1 53 53 GLN HE22 H 1 7.47 . . 2 . . . . . . . . 1333 1 308 . 1 1 54 54 GLY H H 1 8.42 . . 1 . . . . . . . . 1333 1 309 . 1 1 54 54 GLY HA2 H 1 3.85 . . 2 . . . . . . . . 1333 1 310 . 1 1 54 54 GLY HA3 H 1 4.14 . . 2 . . . . . . . . 1333 1 311 . 1 1 55 55 VAL H H 1 10.45 . . 1 . . . . . . . . 1333 1 312 . 1 1 55 55 VAL HA H 1 3.75 . . 1 . . . . . . . . 1333 1 313 . 1 1 55 55 VAL HB H 1 2.43 . . 1 . . . . . . . . 1333 1 314 . 1 1 55 55 VAL HG11 H 1 .64 . . 2 . . . . . . . . 1333 1 315 . 1 1 55 55 VAL HG12 H 1 .64 . . 2 . . . . . . . . 1333 1 316 . 1 1 55 55 VAL HG13 H 1 .64 . . 2 . . . . . . . . 1333 1 317 . 1 1 55 55 VAL HG21 H 1 1.01 . . 2 . . . . . . . . 1333 1 318 . 1 1 55 55 VAL HG22 H 1 1.01 . . 2 . . . . . . . . 1333 1 319 . 1 1 55 55 VAL HG23 H 1 1.01 . . 2 . . . . . . . . 1333 1 320 . 1 1 56 56 TRP H H 1 10.73 . . 1 . . . . . . . . 1333 1 321 . 1 1 56 56 TRP HA H 1 4.62 . . 1 . . . . . . . . 1333 1 322 . 1 1 56 56 TRP HB2 H 1 3.61 . . 2 . . . . . . . . 1333 1 323 . 1 1 56 56 TRP HB3 H 1 3.84 . . 2 . . . . . . . . 1333 1 324 . 1 1 56 56 TRP HD1 H 1 7.7 . . 1 . . . . . . . . 1333 1 325 . 1 1 56 56 TRP HE1 H 1 11.57 . . 1 . . . . . . . . 1333 1 326 . 1 1 56 56 TRP HE3 H 1 8.03 . . 1 . . . . . . . . 1333 1 327 . 1 1 56 56 TRP HZ2 H 1 7.59 . . 1 . . . . . . . . 1333 1 328 . 1 1 56 56 TRP HZ3 H 1 7.28 . . 1 . . . . . . . . 1333 1 329 . 1 1 56 56 TRP HH2 H 1 7.1 . . 1 . . . . . . . . 1333 1 330 . 1 1 57 57 GLY H H 1 7.93 . . 1 . . . . . . . . 1333 1 331 . 1 1 57 57 GLY HA2 H 1 4.11 . . 2 . . . . . . . . 1333 1 332 . 1 1 57 57 GLY HA3 H 1 4.56 . . 2 . . . . . . . . 1333 1 333 . 1 1 58 58 PRO HD2 H 1 3.62 . . 2 . . . . . . . . 1333 1 334 . 1 1 58 58 PRO HD3 H 1 3.96 . . 2 . . . . . . . . 1333 1 335 . 1 1 59 59 ILE H H 1 7.45 . . 1 . . . . . . . . 1333 1 336 . 1 1 59 59 ILE HA H 1 4.64 . . 1 . . . . . . . . 1333 1 337 . 1 1 59 59 ILE HB H 1 2.16 . . 1 . . . . . . . . 1333 1 338 . 1 1 59 59 ILE HG12 H 1 1.48 . . 2 . . . . . . . . 1333 1 339 . 1 1 59 59 ILE HG13 H 1 1.76 . . 2 . . . . . . . . 1333 1 340 . 1 1 59 59 ILE HG21 H 1 1.3 . . 1 . . . . . . . . 1333 1 341 . 1 1 59 59 ILE HG22 H 1 1.3 . . 1 . . . . . . . . 1333 1 342 . 1 1 59 59 ILE HG23 H 1 1.3 . . 1 . . . . . . . . 1333 1 343 . 1 1 59 59 ILE HD11 H 1 1.05 . . 1 . . . . . . . . 1333 1 344 . 1 1 59 59 ILE HD12 H 1 1.05 . . 1 . . . . . . . . 1333 1 345 . 1 1 59 59 ILE HD13 H 1 1.05 . . 1 . . . . . . . . 1333 1 346 . 1 1 60 60 PRO HA H 1 4.82 . . 1 . . . . . . . . 1333 1 347 . 1 1 60 60 PRO HB2 H 1 1.49 . . 2 . . . . . . . . 1333 1 348 . 1 1 60 60 PRO HB3 H 1 1.98 . . 2 . . . . . . . . 1333 1 349 . 1 1 60 60 PRO HD2 H 1 3.92 . . 2 . . . . . . . . 1333 1 350 . 1 1 60 60 PRO HD3 H 1 4.09 . . 2 . . . . . . . . 1333 1 351 . 1 1 61 61 MET H H 1 8.77 . . 1 . . . . . . . . 1333 1 352 . 1 1 61 61 MET HA H 1 3.62 . . 1 . . . . . . . . 1333 1 353 . 1 1 61 61 MET HB2 H 1 2.72 . . 2 . . . . . . . . 1333 1 354 . 1 1 61 61 MET HB3 H 1 .89 . . 2 . . . . . . . . 1333 1 355 . 1 1 61 61 MET HG2 H 1 3.55 . . 2 . . . . . . . . 1333 1 356 . 1 1 61 61 MET HG3 H 1 .54 . . 2 . . . . . . . . 1333 1 357 . 1 1 61 61 MET HE1 H 1 -2.96 . . 1 . . . . . . . . 1333 1 358 . 1 1 61 61 MET HE2 H 1 -2.96 . . 1 . . . . . . . . 1333 1 359 . 1 1 61 61 MET HE3 H 1 -2.96 . . 1 . . . . . . . . 1333 1 360 . 1 1 62 62 PRO HA H 1 4.19 . . 1 . . . . . . . . 1333 1 361 . 1 1 62 62 PRO HB2 H 1 2.17 . . 1 . . . . . . . . 1333 1 362 . 1 1 62 62 PRO HB3 H 1 2.17 . . 1 . . . . . . . . 1333 1 363 . 1 1 62 62 PRO HD2 H 1 3.02 . . 2 . . . . . . . . 1333 1 364 . 1 1 62 62 PRO HD3 H 1 3.81 . . 2 . . . . . . . . 1333 1 365 . 1 1 63 63 PRO HA H 1 3.14 . . 1 . . . . . . . . 1333 1 366 . 1 1 63 63 PRO HB2 H 1 1.45 . . 2 . . . . . . . . 1333 1 367 . 1 1 63 63 PRO HB3 H 1 2.07 . . 2 . . . . . . . . 1333 1 368 . 1 1 63 63 PRO HG2 H 1 1.6 . . 2 . . . . . . . . 1333 1 369 . 1 1 63 63 PRO HG3 H 1 1.72 . . 2 . . . . . . . . 1333 1 370 . 1 1 63 63 PRO HD2 H 1 3.18 . . 2 . . . . . . . . 1333 1 371 . 1 1 63 63 PRO HD3 H 1 3.27 . . 2 . . . . . . . . 1333 1 372 . 1 1 64 64 ASN H H 1 6.92 . . 1 . . . . . . . . 1333 1 373 . 1 1 64 64 ASN HA H 1 4.78 . . 1 . . . . . . . . 1333 1 374 . 1 1 64 64 ASN HB2 H 1 2.02 . . 2 . . . . . . . . 1333 1 375 . 1 1 64 64 ASN HB3 H 1 2.43 . . 2 . . . . . . . . 1333 1 376 . 1 1 65 65 ALA H H 1 8.83 . . 1 . . . . . . . . 1333 1 377 . 1 1 65 65 ALA HA H 1 4.47 . . 1 . . . . . . . . 1333 1 378 . 1 1 65 65 ALA HB1 H 1 1.28 . . 1 . . . . . . . . 1333 1 379 . 1 1 65 65 ALA HB2 H 1 1.28 . . 1 . . . . . . . . 1333 1 380 . 1 1 65 65 ALA HB3 H 1 1.28 . . 1 . . . . . . . . 1333 1 381 . 1 1 66 66 VAL H H 1 7.7 . . 1 . . . . . . . . 1333 1 382 . 1 1 66 66 VAL HA H 1 4.84 . . 1 . . . . . . . . 1333 1 383 . 1 1 66 66 VAL HB H 1 2.44 . . 1 . . . . . . . . 1333 1 384 . 1 1 66 66 VAL HG11 H 1 .58 . . 2 . . . . . . . . 1333 1 385 . 1 1 66 66 VAL HG12 H 1 .58 . . 2 . . . . . . . . 1333 1 386 . 1 1 66 66 VAL HG13 H 1 .58 . . 2 . . . . . . . . 1333 1 387 . 1 1 66 66 VAL HG21 H 1 .71 . . 2 . . . . . . . . 1333 1 388 . 1 1 66 66 VAL HG22 H 1 .71 . . 2 . . . . . . . . 1333 1 389 . 1 1 66 66 VAL HG23 H 1 .71 . . 2 . . . . . . . . 1333 1 390 . 1 1 67 67 SER H H 1 9.24 . . 1 . . . . . . . . 1333 1 391 . 1 1 67 67 SER HA H 1 4.55 . . 1 . . . . . . . . 1333 1 392 . 1 1 67 67 SER HB2 H 1 3.88 . . 2 . . . . . . . . 1333 1 393 . 1 1 67 67 SER HB3 H 1 4.35 . . 2 . . . . . . . . 1333 1 394 . 1 1 68 68 ASP H H 1 8.81 . . 1 . . . . . . . . 1333 1 395 . 1 1 68 68 ASP HA H 1 4.28 . . 1 . . . . . . . . 1333 1 396 . 1 1 68 68 ASP HB2 H 1 2.54 . . 2 . . . . . . . . 1333 1 397 . 1 1 68 68 ASP HB3 H 1 2.59 . . 2 . . . . . . . . 1333 1 398 . 1 1 69 69 ASP H H 1 8.42 . . 1 . . . . . . . . 1333 1 399 . 1 1 69 69 ASP HA H 1 4.36 . . 1 . . . . . . . . 1333 1 400 . 1 1 69 69 ASP HB2 H 1 2.55 . . 1 . . . . . . . . 1333 1 401 . 1 1 69 69 ASP HB3 H 1 2.55 . . 1 . . . . . . . . 1333 1 402 . 1 1 70 70 GLU H H 1 7.85 . . 1 . . . . . . . . 1333 1 403 . 1 1 70 70 GLU HA H 1 3.82 . . 1 . . . . . . . . 1333 1 404 . 1 1 70 70 GLU HB2 H 1 2.47 . . 1 . . . . . . . . 1333 1 405 . 1 1 70 70 GLU HB3 H 1 2.47 . . 1 . . . . . . . . 1333 1 406 . 1 1 71 71 ALA H H 1 8.82 . . 1 . . . . . . . . 1333 1 407 . 1 1 71 71 ALA HA H 1 3.92 . . 1 . . . . . . . . 1333 1 408 . 1 1 71 71 ALA HB1 H 1 1.55 . . 1 . . . . . . . . 1333 1 409 . 1 1 71 71 ALA HB2 H 1 1.55 . . 1 . . . . . . . . 1333 1 410 . 1 1 71 71 ALA HB3 H 1 1.55 . . 1 . . . . . . . . 1333 1 411 . 1 1 72 72 GLN H H 1 8.11 . . 1 . . . . . . . . 1333 1 412 . 1 1 72 72 GLN HA H 1 3.93 . . 1 . . . . . . . . 1333 1 413 . 1 1 72 72 GLN HB2 H 1 2.2 . . 1 . . . . . . . . 1333 1 414 . 1 1 72 72 GLN HB3 H 1 2.2 . . 1 . . . . . . . . 1333 1 415 . 1 1 72 72 GLN HG2 H 1 2.36 . . 2 . . . . . . . . 1333 1 416 . 1 1 72 72 GLN HG3 H 1 2.47 . . 2 . . . . . . . . 1333 1 417 . 1 1 72 72 GLN HE21 H 1 6.64 . . 2 . . . . . . . . 1333 1 418 . 1 1 72 72 GLN HE22 H 1 7.7 . . 2 . . . . . . . . 1333 1 419 . 1 1 73 73 THR H H 1 8.23 . . 1 . . . . . . . . 1333 1 420 . 1 1 73 73 THR HA H 1 3.97 . . 1 . . . . . . . . 1333 1 421 . 1 1 73 73 THR HB H 1 4.29 . . 1 . . . . . . . . 1333 1 422 . 1 1 73 73 THR HG21 H 1 1.23 . . 1 . . . . . . . . 1333 1 423 . 1 1 73 73 THR HG22 H 1 1.23 . . 1 . . . . . . . . 1333 1 424 . 1 1 73 73 THR HG23 H 1 1.23 . . 1 . . . . . . . . 1333 1 425 . 1 1 74 74 LEU H H 1 8.59 . . 1 . . . . . . . . 1333 1 426 . 1 1 74 74 LEU HA H 1 4.28 . . 1 . . . . . . . . 1333 1 427 . 1 1 74 74 LEU HB2 H 1 1.71 . . 2 . . . . . . . . 1333 1 428 . 1 1 74 74 LEU HB3 H 1 2.33 . . 2 . . . . . . . . 1333 1 429 . 1 1 74 74 LEU HG H 1 1.78 . . 1 . . . . . . . . 1333 1 430 . 1 1 74 74 LEU HD11 H 1 1.18 . . 1 . . . . . . . . 1333 1 431 . 1 1 74 74 LEU HD12 H 1 1.18 . . 1 . . . . . . . . 1333 1 432 . 1 1 74 74 LEU HD13 H 1 1.18 . . 1 . . . . . . . . 1333 1 433 . 1 1 74 74 LEU HD21 H 1 1.18 . . 1 . . . . . . . . 1333 1 434 . 1 1 74 74 LEU HD22 H 1 1.18 . . 1 . . . . . . . . 1333 1 435 . 1 1 74 74 LEU HD23 H 1 1.18 . . 1 . . . . . . . . 1333 1 436 . 1 1 75 75 ALA H H 1 8.81 . . 1 . . . . . . . . 1333 1 437 . 1 1 75 75 ALA HA H 1 3.87 . . 1 . . . . . . . . 1333 1 438 . 1 1 75 75 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 1333 1 439 . 1 1 75 75 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 1333 1 440 . 1 1 75 75 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 1333 1 441 . 1 1 76 76 LYS H H 1 8.19 . . 1 . . . . . . . . 1333 1 442 . 1 1 76 76 LYS HA H 1 3.87 . . 1 . . . . . . . . 1333 1 443 . 1 1 76 76 LYS HB2 H 1 1.96 . . 1 . . . . . . . . 1333 1 444 . 1 1 76 76 LYS HB3 H 1 1.96 . . 1 . . . . . . . . 1333 1 445 . 1 1 77 77 TRP H H 1 7.8 . . 1 . . . . . . . . 1333 1 446 . 1 1 77 77 TRP HA H 1 4.37 . . 1 . . . . . . . . 1333 1 447 . 1 1 77 77 TRP HB2 H 1 3.21 . . 2 . . . . . . . . 1333 1 448 . 1 1 77 77 TRP HB3 H 1 3.53 . . 2 . . . . . . . . 1333 1 449 . 1 1 77 77 TRP HD1 H 1 7.24 . . 1 . . . . . . . . 1333 1 450 . 1 1 77 77 TRP HE1 H 1 10.18 . . 1 . . . . . . . . 1333 1 451 . 1 1 77 77 TRP HE3 H 1 7.34 . . 1 . . . . . . . . 1333 1 452 . 1 1 77 77 TRP HZ2 H 1 7.07 . . 1 . . . . . . . . 1333 1 453 . 1 1 77 77 TRP HZ3 H 1 6.39 . . 1 . . . . . . . . 1333 1 454 . 1 1 77 77 TRP HH2 H 1 5.77 . . 1 . . . . . . . . 1333 1 455 . 1 1 78 78 VAL H H 1 9.18 . . 1 . . . . . . . . 1333 1 456 . 1 1 78 78 VAL HA H 1 2.54 . . 1 . . . . . . . . 1333 1 457 . 1 1 78 78 VAL HB H 1 2.18 . . 1 . . . . . . . . 1333 1 458 . 1 1 78 78 VAL HG11 H 1 .42 . . 2 . . . . . . . . 1333 1 459 . 1 1 78 78 VAL HG12 H 1 .42 . . 2 . . . . . . . . 1333 1 460 . 1 1 78 78 VAL HG13 H 1 .42 . . 2 . . . . . . . . 1333 1 461 . 1 1 78 78 VAL HG21 H 1 .61 . . 2 . . . . . . . . 1333 1 462 . 1 1 78 78 VAL HG22 H 1 .61 . . 2 . . . . . . . . 1333 1 463 . 1 1 78 78 VAL HG23 H 1 .61 . . 2 . . . . . . . . 1333 1 464 . 1 1 79 79 LEU H H 1 7.75 . . 1 . . . . . . . . 1333 1 465 . 1 1 79 79 LEU HA H 1 3.81 . . 1 . . . . . . . . 1333 1 466 . 1 1 79 79 LEU HB2 H 1 1.55 . . 2 . . . . . . . . 1333 1 467 . 1 1 79 79 LEU HB3 H 1 1.9 . . 2 . . . . . . . . 1333 1 468 . 1 1 79 79 LEU HG H 1 1.81 . . 1 . . . . . . . . 1333 1 469 . 1 1 79 79 LEU HD11 H 1 .82 . . 2 . . . . . . . . 1333 1 470 . 1 1 79 79 LEU HD12 H 1 .82 . . 2 . . . . . . . . 1333 1 471 . 1 1 79 79 LEU HD13 H 1 .82 . . 2 . . . . . . . . 1333 1 472 . 1 1 79 79 LEU HD21 H 1 .88 . . 2 . . . . . . . . 1333 1 473 . 1 1 79 79 LEU HD22 H 1 .88 . . 2 . . . . . . . . 1333 1 474 . 1 1 79 79 LEU HD23 H 1 .88 . . 2 . . . . . . . . 1333 1 475 . 1 1 80 80 SER H H 1 7.44 . . 1 . . . . . . . . 1333 1 476 . 1 1 80 80 SER HA H 1 4.41 . . 1 . . . . . . . . 1333 1 477 . 1 1 80 80 SER HB2 H 1 3.93 . . 2 . . . . . . . . 1333 1 478 . 1 1 80 80 SER HB3 H 1 4.02 . . 2 . . . . . . . . 1333 1 479 . 1 1 81 81 GLN H H 1 7.15 . . 1 . . . . . . . . 1333 1 480 . 1 1 81 81 GLN HA H 1 3.89 . . 1 . . . . . . . . 1333 1 481 . 1 1 81 81 GLN HB2 H 1 2.28 . . 1 . . . . . . . . 1333 1 482 . 1 1 81 81 GLN HB3 H 1 2.28 . . 1 . . . . . . . . 1333 1 stop_ save_