data_6033 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6033 _Entry.Title ; NMR characterisation shows that a b-type variant of Hydrogenobacter thermophilus cytochrome c552 retains its native fold ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-12-05 _Entry.Accession_date 2003-12-05 _Entry.Last_release_date 2004-02-12 _Entry.Original_release_date 2004-02-12 _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 Rachel Wain . . . 6033 2 Christina Redfield . . . 6033 3 Lorna Smith . J. . 6033 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6033 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 283 6033 '15N chemical shifts' 76 6033 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 . . 2004-02-12 2003-12-05 original author . 6033 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6033 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14726539 _Citation.Full_citation . _Citation.Title ; NMR analysis shows that a b-type variant of hydrogenobacter thermophilus cytochrome c552 retains its native structure ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Rachel Wain . . . 6033 1 2 Christina Redfield . . . 6033 1 3 Lorna Smith . J. . 6033 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_HT-c552 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_HT-c552 _Assembly.Entry_ID 6033 _Assembly.ID 1 _Assembly.Name 'C10A/C13A cytochrome c552 from Hydrogenobacter thermphilus' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6033 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 'C10A/C13A cytochrome c552' 1 $HT-c552 . . . native . . . . . 6033 1 2 'PROTOPORPHYRIN IX CONTAINING FE' 2 $HEM . . . native . . . . . 6033 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'C10A/C13A cytochrome c552 from Hydrogenobacter thermphilus' system 6033 1 HT-c552 abbreviation 6033 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HT-c552 _Entity.Sf_category entity _Entity.Sf_framecode HT-c552 _Entity.Entry_ID 6033 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Cytochrome c552 from Hydrogenobacter thermophilus' _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 ; NEQLAKQKGAMAAHDLKAKK VGPAYADVAKKYAGRKDAVD YLAGKIKKGGSGVWGSVPMP PQNVTDAEAKQLAQWILSIK ; _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 80 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 10134 . cytc . . . . . 100.00 80 97.50 97.50 4.73e-47 . . . . 6033 1 2 no BMRB 10135 . cytc . . . . . 100.00 80 97.50 97.50 4.73e-47 . . . . 6033 1 3 no BMRB 17053 . Cc6 . . . . . 100.00 80 97.50 97.50 4.73e-47 . . . . 6033 1 4 no BMRB 5086 . c-552 . . . . . 100.00 80 97.50 97.50 4.73e-47 . . . . 6033 1 5 no BMRB 5087 . c-552 . . . . . 100.00 80 97.50 97.50 4.73e-47 . . . . 6033 1 6 no BMRB 5088 . c-552 . . . . . 100.00 81 97.50 97.50 4.87e-47 . . . . 6033 1 7 no BMRB 5089 . c-552 . . . . . 100.00 81 97.50 97.50 4.87e-47 . . . . 6033 1 8 no PDB 1AYG . "Solution Structure Of Cytochrome C-552, Nmr, 20 Structures" . . . . . 98.75 80 97.47 97.47 6.52e-46 . . . . 6033 1 9 no PDB 1YNR . "Crystal Structure Of The Cytochrome C-552 From Hydrogenobacter Thermophilus At 2.0 Resolution" . . . . . 100.00 80 97.50 97.50 4.73e-47 . . . . 6033 1 10 no PDB 2AI5 . "Solution Structure Of Cytochrome C552, Determined By Distributed Computing Implementation For Nmr Data" . . . . . 98.75 80 97.47 97.47 6.52e-46 . . . . 6033 1 11 no PDB 3VYM . "Dimeric Hydrogenobacter Thermophilus Cytochrome C552" . . . . . 100.00 80 97.50 97.50 4.73e-47 . . . . 6033 1 12 no DBJ BAI69446 . "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" . . . . . 100.00 98 97.50 97.50 3.58e-47 . . . . 6033 1 13 no EMBL CAA40902 . "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" . . . . . 100.00 98 97.50 97.50 3.58e-47 . . . . 6033 1 14 no GB ADO45379 . "cytochrome c class I [Hydrogenobacter thermophilus TK-6]" . . . . . 100.00 98 97.50 97.50 3.58e-47 . . . . 6033 1 15 no REF WP_012963626 . "cytochrome C' [Hydrogenobacter thermophilus]" . . . . . 100.00 98 97.50 97.50 3.58e-47 . . . . 6033 1 16 no REF YP_003432647 . "cytochrome c-552 [Hydrogenobacter thermophilus TK-6]" . . . . . 100.00 98 97.50 97.50 3.58e-47 . . . . 6033 1 17 no REF YP_005511672 . "cytochrome c class I [Hydrogenobacter thermophilus TK-6]" . . . . . 100.00 98 97.50 97.50 3.58e-47 . . . . 6033 1 18 no SP P15452 . "RecName: Full=Cytochrome c-552; AltName: Full=Cytochrome c552; Flags: Precursor [Hydrogenobacter thermophilus TK-6]" . . . . . 100.00 98 97.50 97.50 3.58e-47 . . . . 6033 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Cytochrome c552 from Hydrogenobacter thermophilus' common 6033 1 C10A/C13A variant 6033 1 HT-c552 abbreviation 6033 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 . ASN . 6033 1 2 . GLU . 6033 1 3 . GLN . 6033 1 4 . LEU . 6033 1 5 . ALA . 6033 1 6 . LYS . 6033 1 7 . GLN . 6033 1 8 . LYS . 6033 1 9 . GLY . 6033 1 10 . ALA . 6033 1 11 . MET . 6033 1 12 . ALA . 6033 1 13 . ALA . 6033 1 14 . HIS . 6033 1 15 . ASP . 6033 1 16 . LEU . 6033 1 17 . LYS . 6033 1 18 . ALA . 6033 1 19 . LYS . 6033 1 20 . LYS . 6033 1 21 . VAL . 6033 1 22 . GLY . 6033 1 23 . PRO . 6033 1 24 . ALA . 6033 1 25 . TYR . 6033 1 26 . ALA . 6033 1 27 . ASP . 6033 1 28 . VAL . 6033 1 29 . ALA . 6033 1 30 . LYS . 6033 1 31 . LYS . 6033 1 32 . TYR . 6033 1 33 . ALA . 6033 1 34 . GLY . 6033 1 35 . ARG . 6033 1 36 . LYS . 6033 1 37 . ASP . 6033 1 38 . ALA . 6033 1 39 . VAL . 6033 1 40 . ASP . 6033 1 41 . TYR . 6033 1 42 . LEU . 6033 1 43 . ALA . 6033 1 44 . GLY . 6033 1 45 . LYS . 6033 1 46 . ILE . 6033 1 47 . LYS . 6033 1 48 . LYS . 6033 1 49 . GLY . 6033 1 50 . GLY . 6033 1 51 . SER . 6033 1 52 . GLY . 6033 1 53 . VAL . 6033 1 54 . TRP . 6033 1 55 . GLY . 6033 1 56 . SER . 6033 1 57 . VAL . 6033 1 58 . PRO . 6033 1 59 . MET . 6033 1 60 . PRO . 6033 1 61 . PRO . 6033 1 62 . GLN . 6033 1 63 . ASN . 6033 1 64 . VAL . 6033 1 65 . THR . 6033 1 66 . ASP . 6033 1 67 . ALA . 6033 1 68 . GLU . 6033 1 69 . ALA . 6033 1 70 . LYS . 6033 1 71 . GLN . 6033 1 72 . LEU . 6033 1 73 . ALA . 6033 1 74 . GLN . 6033 1 75 . TRP . 6033 1 76 . ILE . 6033 1 77 . LEU . 6033 1 78 . SER . 6033 1 79 . ILE . 6033 1 80 . LYS . 6033 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 . ASN 1 1 6033 1 . GLU 2 2 6033 1 . GLN 3 3 6033 1 . LEU 4 4 6033 1 . ALA 5 5 6033 1 . LYS 6 6 6033 1 . GLN 7 7 6033 1 . LYS 8 8 6033 1 . GLY 9 9 6033 1 . ALA 10 10 6033 1 . MET 11 11 6033 1 . ALA 12 12 6033 1 . ALA 13 13 6033 1 . HIS 14 14 6033 1 . ASP 15 15 6033 1 . LEU 16 16 6033 1 . LYS 17 17 6033 1 . ALA 18 18 6033 1 . LYS 19 19 6033 1 . LYS 20 20 6033 1 . VAL 21 21 6033 1 . GLY 22 22 6033 1 . PRO 23 23 6033 1 . ALA 24 24 6033 1 . TYR 25 25 6033 1 . ALA 26 26 6033 1 . ASP 27 27 6033 1 . VAL 28 28 6033 1 . ALA 29 29 6033 1 . LYS 30 30 6033 1 . LYS 31 31 6033 1 . TYR 32 32 6033 1 . ALA 33 33 6033 1 . GLY 34 34 6033 1 . ARG 35 35 6033 1 . LYS 36 36 6033 1 . ASP 37 37 6033 1 . ALA 38 38 6033 1 . VAL 39 39 6033 1 . ASP 40 40 6033 1 . TYR 41 41 6033 1 . LEU 42 42 6033 1 . ALA 43 43 6033 1 . GLY 44 44 6033 1 . LYS 45 45 6033 1 . ILE 46 46 6033 1 . LYS 47 47 6033 1 . LYS 48 48 6033 1 . GLY 49 49 6033 1 . GLY 50 50 6033 1 . SER 51 51 6033 1 . GLY 52 52 6033 1 . VAL 53 53 6033 1 . TRP 54 54 6033 1 . GLY 55 55 6033 1 . SER 56 56 6033 1 . VAL 57 57 6033 1 . PRO 58 58 6033 1 . MET 59 59 6033 1 . PRO 60 60 6033 1 . PRO 61 61 6033 1 . GLN 62 62 6033 1 . ASN 63 63 6033 1 . VAL 64 64 6033 1 . THR 65 65 6033 1 . ASP 66 66 6033 1 . ALA 67 67 6033 1 . GLU 68 68 6033 1 . ALA 69 69 6033 1 . LYS 70 70 6033 1 . GLN 71 71 6033 1 . LEU 72 72 6033 1 . ALA 73 73 6033 1 . GLN 74 74 6033 1 . TRP 75 75 6033 1 . ILE 76 76 6033 1 . LEU 77 77 6033 1 . SER 78 78 6033 1 . ILE 79 79 6033 1 . LYS 80 80 6033 1 stop_ save_ save_HEM _Entity.Sf_category entity _Entity.Sf_framecode HEM _Entity.Entry_ID 6033 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name HEM _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID HEM _Entity.Nonpolymer_comp_label $chem_comp_HEM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . HEM . 6033 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 6033 _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 $HT-c552 . 940 organism . 'Hydrogenobacter thermophilus' 'Hydrogenobacter thermophilus' . . Archaea . Hydrogenobacter thermophilus . C10A/C13A . . . . . . . . . . cytoplasm . pEST202 . . . . . . 6033 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 6033 _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 $HT-c552 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6033 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_HEM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_HEM _Chem_comp.Entry_ID 6033 _Chem_comp.ID HEM _Chem_comp.Provenance . _Chem_comp.Name 'PROTOPORPHYRIN IX CONTAINING FE' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code HEM _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-08-11 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces MHM _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code HEM _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms HEME _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C34 H32 Fe N4 O4' _Chem_comp.Formula_weight 616.487 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag . _Chem_comp.Model_coordinates_db_code 3IA3 _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Jun 20 14:47:45 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O=C(O)CCc5c(c2nc5cc1nc(C(=C1CCC(=O)O)C)cc4c(c(c(cc3nc(c2)C(=C3\C=C)C)n4)C)\C=C)C SMILES ACDLabs 11.02 6033 HEM InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,36-37H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16- InChI InChI 1.02 6033 HEM FEDYMSUPMFCVOD-UJJXFSCMSA-N InChIKey InChI 1.02 6033 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES_CANONICAL CACTVS 3.352 6033 HEM Cc1c2[nH]c(cc3nc(cc4[nH]c(cc5nc(c2)c(C)c5C=C)c(C)c4C=C)c(C)c3CCC(O)=O)c1CCC(O)=O SMILES CACTVS 3.352 6033 HEM Cc1c2/cc/3\nc(/cc\4/c(c(/c(/[nH]4)c/c5n/c(c\c(c1CCC(=O)O)[nH]2)/C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 6033 HEM Cc1c2cc3nc(cc4c(c(c([nH]4)cc5nc(cc(c1CCC(=O)O)[nH]2)C(=C5C)CCC(=O)O)C=C)C)C(=C3C)C=C SMILES 'OpenEye OEToolkits' 1.7.0 6033 HEM stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID '3,3'-(7,12-diethenyl-3,8,13,17-tetramethylporphyrin-2,18-diyl)dipropanoic acid' 'SYSTEMATIC NAME' ACDLabs 11.02 6033 HEM '3-[(5Z,10Z,14Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 6033 HEM stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID CHA . CHA . . C . . N 0 . . . . yes no . . . . 2.748 . -19.531 . 39.896 . -2.161 -0.125 0.490 1 . 6033 HEM CHB . CHB . . C . . N 0 . . . . yes no . . . . 3.258 . -17.744 . 35.477 . 1.458 -3.419 0.306 2 . 6033 HEM CHC . CHC . . C . . N 0 . . . . yes no . . . . 1.703 . -21.900 . 33.637 . 4.701 0.169 -0.069 3 . 6033 HEM CHD . CHD . . C . . N 0 . . . . yes no . . . . 1.149 . -23.677 . 38.059 . 1.075 3.460 0.018 4 . 6033 HEM C1A . C1A . . C . . N 0 . . . . yes no . . . . 3.031 . -18.673 . 38.872 . -1.436 -1.305 0.380 5 . 6033 HEM C2A . C2A . . C . . N 0 . . . . yes no . . . . 3.578 . -17.325 . 39.013 . -2.015 -2.587 0.320 6 . 6033 HEM C3A . C3A . . C . . N 0 . . . . yes no . . . . 3.705 . -16.820 . 37.785 . -1.009 -3.500 0.270 7 . 6033 HEM C4A . C4A . . C . . N 0 . . . . yes no . . . . 3.256 . -17.863 . 36.862 . 0.216 -2.803 0.298 8 . 6033 HEM CMA . CMA . . C . . N 0 . . . . no no . . . . 4.227 . -15.469 . 37.393 . -1.175 -4.996 0.197 9 . 6033 HEM CAA . CAA . . C . . N 0 . . . . no no . . . . 3.945 . -16.670 . 40.296 . -3.490 -2.893 0.314 10 . 6033 HEM CBA . CBA . . C . . N 0 . . . . no no . . . . 5.391 . -17.138 . 40.581 . -3.998 -2.926 -1.129 11 . 6033 HEM CGA . CGA . . C . . N 0 . . . . no no . . . . 6.095 . -16.663 . 41.825 . -5.473 -3.232 -1.136 12 . 6033 HEM O1A . O1A . . O . . N 0 . . . . no no . . . . 7.098 . -15.928 . 41.683 . -6.059 -3.405 -0.094 13 . 6033 HEM O2A . O2A . . O . . N 0 . . . . no no . . . . 5.657 . -17.040 . 42.940 . -6.137 -3.311 -2.300 14 . 6033 HEM C1B . C1B . . C . . N 0 . . . . yes no . . . . 2.888 . -18.698 . 34.579 . 2.664 -2.707 0.308 15 . 6033 HEM C2B . C2B . . C . . N 0 . . . . yes no . . . . 2.933 . -18.535 . 33.146 . 3.937 -3.328 0.418 16 . 6033 HEM C3B . C3B . . C . . N 0 . . . . yes no . . . . 2.499 . -19.716 . 32.632 . 4.874 -2.341 0.314 17 . 6033 HEM C4B . C4B . . C . . N 0 . . . . yes no . . . . 2.187 . -20.580 . 33.743 . 4.117 -1.079 0.139 18 . 6033 HEM CMB . CMB . . C . . N 0 . . . . no no . . . . 3.391 . -17.290 . 32.422 . 4.203 -4.798 0.613 19 . 6033 HEM CAB . CAB . . C . . N 0 . . . . no no . . . . 2.345 . -20.140 . 31.217 . 6.339 -2.497 0.365 20 . 6033 HEM CBB . CBB . . C . . N 0 . . . . no no . . . . 1.755 . -19.492 . 30.233 . 6.935 -3.419 -0.385 21 . 6033 HEM C1C . C1C . . C . . N 0 . . . . yes no . . . . 1.395 . -22.786 . 34.659 . 3.964 1.345 -0.174 22 . 6033 HEM C2C . C2C . . C . . N 0 . . . . yes no . . . . 0.854 . -24.130 . 34.500 . 4.531 2.601 -0.445 23 . 6033 HEM C3C . C3C . . C . . N 0 . . . . yes no . . . . 0.689 . -24.626 . 35.757 . 3.510 3.536 -0.437 24 . 6033 HEM C4C . C4C . . C . . N 0 . . . . yes no . . . . 1.139 . -23.583 . 36.674 . 2.304 2.846 -0.139 25 . 6033 HEM CMC . CMC . . C . . N 0 . . . . no no . . . . 0.550 . -24.782 . 33.175 . 5.991 2.880 -0.697 26 . 6033 HEM CAC . CAC . . C . . N 0 . . . . no no . . . . 0.164 . -25.943 . 36.196 . 3.649 4.981 -0.692 27 . 6033 HEM CBC . CBC . . C . . N 0 . . . . no no . . . . 0.498 . -27.158 . 35.750 . 4.201 5.407 -1.823 28 . 6033 HEM C1D . C1D . . C . . N 0 . . . . yes no . . . . 1.550 . -22.718 . 38.980 . -0.102 2.753 0.298 29 . 6033 HEM C2D . C2D . . C . . N 0 . . . . yes no . . . . 1.513 . -22.879 . 40.415 . -1.382 3.388 0.641 30 . 6033 HEM C3D . C3D . . C . . N 0 . . . . yes no . . . . 1.951 . -21.691 . 40.929 . -2.283 2.389 0.774 31 . 6033 HEM C4D . C4D . . C . . N 0 . . . . yes no . . . . 2.277 . -20.826 . 39.811 . -1.561 1.137 0.511 32 . 6033 HEM CMD . CMD . . C . . N 0 . . . . no no . . . . 1.055 . -24.094 . 41.156 . -1.639 4.863 0.811 33 . 6033 HEM CAD . CAD . . C . . N 0 . . . . no no . . . . 2.048 . -21.326 . 42.352 . -3.741 2.532 1.123 34 . 6033 HEM CBD . CBD . . C . . N 0 . . . . no no . . . . 0.741 . -20.498 . 42.530 . -4.573 2.563 -0.160 35 . 6033 HEM CGD . CGD . . C . . N 0 . . . . no no . . . . 0.578 . -19.987 . 43.892 . -6.032 2.706 0.189 36 . 6033 HEM O1D . O1D . . O . . N 0 . . . . no no . . . . 1.387 . -19.103 . 44.303 . -6.372 2.776 1.347 37 . 6033 HEM O2D . O2D . . O . . N 0 . . . . no no . . . . -0.401 . -20.468 . 44.537 . -6.954 2.755 -0.785 38 . 6033 HEM NA . NA . . N . . N 0 . . . . yes no . . . . 2.863 . -18.969 . 37.554 . -0.068 -1.456 0.321 39 . 6033 HEM NB . NB . . N . . N 0 . . . . yes no . . . . 2.439 . -19.944 . 34.911 . 2.820 -1.386 0.207 40 . 6033 HEM NC . NC . . N . . N 0 . . . . yes no . . . . 1.537 . -22.509 . 35.976 . 2.604 1.506 -0.033 41 . 6033 HEM ND . ND . . N . . N 0 . . . . yes no . . . . 2.008 . -21.465 . 38.663 . -0.276 1.431 0.298 42 . 6033 HEM FE . FE . . FE . . S 0 . . . . no no . . . . 2.196 . -20.749 . 36.814 . 1.010 0.157 -0.060 43 . 6033 HEM HHB . HHB . . H . . N 0 . . . . no no . . . . 3.587 . -16.798 . 35.072 . 1.498 -4.508 0.309 44 . 6033 HEM HHC . HHC . . H . . N 0 . . . . no no . . . . 1.553 . -22.268 . 32.633 . 5.786 0.229 -0.153 45 . 6033 HEM HHD . HHD . . H . . N 0 . . . . no no . . . . 0.802 . -24.613 . 38.472 . 1.018 4.543 -0.083 46 . 6033 HEM HMA . HMA . . H . . N 0 . . . . no no . . . . 5.316 . -15.524 . 37.249 . -1.220 -5.306 -0.847 47 . 6033 HEM HMAA . HMAA . . H . . N 0 . . . . no no . . . . 3.749 . -15.149 . 36.455 . -0.328 -5.480 0.683 48 . 6033 HEM HMAB . HMAB . . H . . N 0 . . . . no no . . . . 3.998 . -14.743 . 38.187 . -2.097 -5.285 0.702 49 . 6033 HEM HAA . HAA . . H . . N 0 . . . . no no . . . . 3.894 . -15.575 . 40.209 . -3.662 -3.862 0.782 50 . 6033 HEM HAAA . HAAA . . H . . N 0 . . . . no no . . . . 3.264 . -16.976 . 41.104 . -4.024 -2.121 0.869 51 . 6033 HEM HBA . HBA . . H . . N 0 . . . . no no . . . . 5.351 . -18.235 . 40.650 . -3.825 -1.956 -1.597 52 . 6033 HEM HBAA . HBAA . . H . . N 0 . . . . no no . . . . 5.999 . -16.792 . 39.732 . -3.464 -3.697 -1.684 53 . 6033 HEM HMB . HMB . . H . . N 0 . . . . no no . . . . 3.319 . -17.449 . 31.336 . 3.256 -5.336 0.660 54 . 6033 HEM HMBA . HMBA . . H . . N 0 . . . . no no . . . . 2.753 . -16.442 . 32.711 . 4.794 -5.175 -0.222 55 . 6033 HEM HMBB . HMBB . . H . . N 0 . . . . no no . . . . 4.435 . -17.072 . 32.692 . 4.752 -4.948 1.543 56 . 6033 HEM HAB . HAB . . H . . N 0 . . . . no no . . . . 2.770 . -21.100 . 30.963 . 6.927 -1.863 1.011 57 . 6033 HEM HBB . HBB . . H . . N 0 . . . . no no . . . . 1.719 . -19.927 . 29.245 . 7.994 -3.600 -0.277 58 . 6033 HEM HBBA . HBBA . . H . . N 0 . . . . no no . . . . 1.308 . -18.526 . 30.414 . 6.360 -3.987 -1.102 59 . 6033 HEM HMC . HMC . . H . . N 0 . . . . no no . . . . 1.438 . -25.328 . 32.822 . 6.554 1.949 -0.639 60 . 6033 HEM HMCA . HMCA . . H . . N 0 . . . . no no . . . . -0.288 . -25.484 . 33.296 . 6.110 3.316 -1.689 61 . 6033 HEM HMCB . HMCB . . H . . N 0 . . . . no no . . . . 0.278 . -24.010 . 32.440 . 6.362 3.578 0.053 62 . 6033 HEM HAC . HAC . . H . . N 0 . . . . no no . . . . -0.583 . -25.916 . 36.975 . 3.303 5.694 0.042 63 . 6033 HEM HBC . HBC . . H . . N 0 . . . . no no . . . . 0.027 . -28.035 . 36.169 . 4.614 4.696 -2.523 64 . 6033 HEM HBCA . HBCA . . H . . N 0 . . . . no no . . . . 1.239 . -27.263 . 34.971 . 4.235 6.464 -2.043 65 . 6033 HEM HMD . HMD . . H . . N 0 . . . . no no . . . . 1.142 . -23.919 . 42.238 . -0.715 5.415 0.639 66 . 6033 HEM HMDA . HMDA . . H . . N 0 . . . . no no . . . . 0.006 . -24.304 . 40.902 . -2.394 5.185 0.094 67 . 6033 HEM HMDB . HMDB . . H . . N 0 . . . . no no . . . . 1.680 . -24.954 . 40.872 . -1.994 5.055 1.824 68 . 6033 HEM HAD . HAD . . H . . N 0 . . . . no no . . . . 2.081 . -22.206 . 43.011 . -4.052 1.687 1.738 69 . 6033 HEM HADA . HADA . . H . . N 0 . . . . no no . . . . 2.951 . -20.739 . 42.575 . -3.893 3.459 1.677 70 . 6033 HEM HBD . HBD . . H . . N 0 . . . . no no . . . . 0.775 . -19.642 . 41.839 . -4.262 3.408 -0.775 71 . 6033 HEM HBDA . HBDA . . H . . N 0 . . . . no no . . . . -0.116 . -21.147 . 42.297 . -4.421 1.636 -0.714 72 . 6033 HEM H2A . H2A . . H . . N 0 . . . . no no . . . . 6.201 . -16.682 . 43.632 . -7.082 -3.510 -2.254 73 . 6033 HEM H2D . H2D . . H . . N 0 . . . . no no . . . . -0.445 . -20.063 . 45.395 . -7.877 2.847 -0.512 74 . 6033 HEM HHA . HHA . . H . . N 0 . . . . no no . . . . 2.913 . -19.150 . 40.893 . -3.246 -0.188 0.567 75 . 6033 HEM stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING CHA C1A yes N 1 . 6033 HEM 2 . DOUB CHA C4D yes N 2 . 6033 HEM 3 . SING CHA HHA no N 3 . 6033 HEM 4 . SING CHB C4A yes N 4 . 6033 HEM 5 . DOUB CHB C1B yes N 5 . 6033 HEM 6 . SING CHB HHB no N 6 . 6033 HEM 7 . SING CHC C4B yes N 7 . 6033 HEM 8 . DOUB CHC C1C yes N 8 . 6033 HEM 9 . SING CHC HHC no N 9 . 6033 HEM 10 . DOUB CHD C4C yes N 10 . 6033 HEM 11 . SING CHD C1D yes N 11 . 6033 HEM 12 . SING CHD HHD no N 12 . 6033 HEM 13 . DOUB C1A C2A yes N 13 . 6033 HEM 14 . SING C1A NA yes N 14 . 6033 HEM 15 . SING C2A C3A yes N 15 . 6033 HEM 16 . SING C2A CAA no N 16 . 6033 HEM 17 . DOUB C3A C4A yes N 17 . 6033 HEM 18 . SING C3A CMA no N 18 . 6033 HEM 19 . SING C4A NA yes N 19 . 6033 HEM 20 . SING CMA HMA no N 20 . 6033 HEM 21 . SING CMA HMAA no N 21 . 6033 HEM 22 . SING CMA HMAB no N 22 . 6033 HEM 23 . SING CAA CBA no N 23 . 6033 HEM 24 . SING CAA HAA no N 24 . 6033 HEM 25 . SING CAA HAAA no N 25 . 6033 HEM 26 . SING CBA CGA no N 26 . 6033 HEM 27 . SING CBA HBA no N 27 . 6033 HEM 28 . SING CBA HBAA no N 28 . 6033 HEM 29 . DOUB CGA O1A no N 29 . 6033 HEM 30 . SING CGA O2A no N 30 . 6033 HEM 31 . SING C1B C2B no N 31 . 6033 HEM 32 . SING C1B NB yes N 32 . 6033 HEM 33 . DOUB C2B C3B yes N 33 . 6033 HEM 34 . SING C2B CMB yes N 34 . 6033 HEM 35 . SING C3B C4B no N 35 . 6033 HEM 36 . SING C3B CAB yes N 36 . 6033 HEM 37 . DOUB C4B NB no N 37 . 6033 HEM 38 . SING CMB HMB yes N 38 . 6033 HEM 39 . SING CMB HMBA no N 39 . 6033 HEM 40 . SING CMB HMBB no N 40 . 6033 HEM 41 . DOUB CAB CBB no N 41 . 6033 HEM 42 . SING CAB HAB no N 42 . 6033 HEM 43 . SING CBB HBB no N 43 . 6033 HEM 44 . SING CBB HBBA no N 44 . 6033 HEM 45 . SING C1C C2C no N 45 . 6033 HEM 46 . SING C1C NC yes N 46 . 6033 HEM 47 . DOUB C2C C3C yes N 47 . 6033 HEM 48 . SING C2C CMC yes N 48 . 6033 HEM 49 . SING C3C C4C no N 49 . 6033 HEM 50 . SING C3C CAC yes N 50 . 6033 HEM 51 . SING C4C NC no N 51 . 6033 HEM 52 . SING CMC HMC yes N 52 . 6033 HEM 53 . SING CMC HMCA no N 53 . 6033 HEM 54 . SING CMC HMCB no N 54 . 6033 HEM 55 . DOUB CAC CBC no N 55 . 6033 HEM 56 . SING CAC HAC no N 56 . 6033 HEM 57 . SING CBC HBC no N 57 . 6033 HEM 58 . SING CBC HBCA no N 58 . 6033 HEM 59 . SING C1D C2D no N 59 . 6033 HEM 60 . DOUB C1D ND yes N 60 . 6033 HEM 61 . DOUB C2D C3D yes N 61 . 6033 HEM 62 . SING C2D CMD yes N 62 . 6033 HEM 63 . SING C3D C4D no N 63 . 6033 HEM 64 . SING C3D CAD yes N 64 . 6033 HEM 65 . SING C4D ND no N 65 . 6033 HEM 66 . SING CMD HMD yes N 66 . 6033 HEM 67 . SING CMD HMDA no N 67 . 6033 HEM 68 . SING CMD HMDB no N 68 . 6033 HEM 69 . SING CAD CBD no N 69 . 6033 HEM 70 . SING CAD HAD no N 70 . 6033 HEM 71 . SING CAD HADA no N 71 . 6033 HEM 72 . SING CBD CGD no N 72 . 6033 HEM 73 . SING CBD HBD no N 73 . 6033 HEM 74 . SING CBD HBDA no N 74 . 6033 HEM 75 . DOUB CGD O1D no N 75 . 6033 HEM 76 . SING CGD O2D no N 76 . 6033 HEM 77 . SING O2A H2A no N 77 . 6033 HEM 78 . SING O2D H2D no N 78 . 6033 HEM 79 . SING FE NA no N 79 . 6033 HEM 80 . SING FE NB no N 80 . 6033 HEM 81 . SING FE NC no N 81 . 6033 HEM 82 . SING FE ND no N 82 . 6033 HEM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6033 _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 c552 from Hydrogenobacter thermophilus' [U-15N] . . 1 $HT-c552 . . 1.0 . . mM . . . . 6033 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_sample_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_sample_1 _Sample_condition_list.Entry_ID 6033 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 7.4 0.1 na 6033 1 temperature 298 0.5 K 6033 1 stop_ 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 6033 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Homemade _NMR_spectrometer.Model . _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 6033 _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 Homemade . . 750 . . . 6033 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 6033 _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 '1H-15N NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_sample_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6033 1 2 '1H-15N TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_sample_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6033 1 3 '1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_sample_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6033 1 4 '1H-15N HMQCJ' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_sample_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6033 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 6033 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 6033 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '1H-15N 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 6033 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '1H-15N 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 6033 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-15N HMQCJ' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 6033 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.000000000 . . . 1 $entry_citation . . 1 $entry_citation 6033 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6033 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_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shift_set_1 _Assigned_chem_shift_list.Entry_ID 6033 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_sample_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 '1H-15N NOESY' 1 $sample_1 . 6033 1 2 '1H-15N TOCSY' 1 $sample_1 . 6033 1 3 '1H-15N HSQC' 1 $sample_1 . 6033 1 4 '1H-15N HMQCJ' 1 $sample_1 . 6033 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 ASN H H 1 8.02 0.025 . 1 . . . . . . . . 6033 1 2 . 1 1 1 1 ASN HA H 1 2.26 0.025 . 1 . . . . . . . . 6033 1 3 . 1 1 1 1 ASN HB2 H 1 1.18 0.025 . 1 . . . . . . . . 6033 1 4 . 1 1 1 1 ASN N N 15 112.68 0.025 . 1 . . . . . . . . 6033 1 5 . 1 1 2 2 GLU H H 1 7.80 0.025 . 1 . . . . . . . . 6033 1 6 . 1 1 2 2 GLU HA H 1 3.85 0.025 . 1 . . . . . . . . 6033 1 7 . 1 1 2 2 GLU HB2 H 1 1.97 0.025 . 1 . . . . . . . . 6033 1 8 . 1 1 2 2 GLU HB3 H 1 1.93 0.025 . 1 . . . . . . . . 6033 1 9 . 1 1 2 2 GLU N N 15 118.97 0.025 . 1 . . . . . . . . 6033 1 10 . 1 1 3 3 GLN H H 1 7.90 0.025 . 1 . . . . . . . . 6033 1 11 . 1 1 3 3 GLN HA H 1 3.84 0.025 . 1 . . . . . . . . 6033 1 12 . 1 1 3 3 GLN HB2 H 1 1.79 0.025 . 1 . . . . . . . . 6033 1 13 . 1 1 3 3 GLN N N 15 117.87 0.025 . 1 . . . . . . . . 6033 1 14 . 1 1 4 4 LEU H H 1 8.89 0.025 . 1 . . . . . . . . 6033 1 15 . 1 1 4 4 LEU HA H 1 3.91 0.025 . 1 . . . . . . . . 6033 1 16 . 1 1 4 4 LEU HB2 H 1 1.51 0.025 . 1 . . . . . . . . 6033 1 17 . 1 1 4 4 LEU N N 15 122.53 0.025 . 1 . . . . . . . . 6033 1 18 . 1 1 5 5 ALA H H 1 7.92 0.025 . 1 . . . . . . . . 6033 1 19 . 1 1 5 5 ALA HA H 1 3.90 0.025 . 1 . . . . . . . . 6033 1 20 . 1 1 5 5 ALA HB1 H 1 1.72 0.025 . 1 . . . . . . . . 6033 1 21 . 1 1 5 5 ALA HB2 H 1 1.72 0.025 . 1 . . . . . . . . 6033 1 22 . 1 1 5 5 ALA HB3 H 1 1.72 0.025 . 1 . . . . . . . . 6033 1 23 . 1 1 5 5 ALA N N 15 121.12 0.025 . 1 . . . . . . . . 6033 1 24 . 1 1 6 6 LYS H H 1 8.23 0.025 . 1 . . . . . . . . 6033 1 25 . 1 1 6 6 LYS HA H 1 4.07 0.025 . 1 . . . . . . . . 6033 1 26 . 1 1 6 6 LYS HB2 H 1 1.88 0.025 . 1 . . . . . . . . 6033 1 27 . 1 1 6 6 LYS N N 15 118.16 0.025 . 1 . . . . . . . . 6033 1 28 . 1 1 7 7 GLN H H 1 8.45 0.025 . 1 . . . . . . . . 6033 1 29 . 1 1 7 7 GLN HA H 1 4.08 0.025 . 1 . . . . . . . . 6033 1 30 . 1 1 7 7 GLN HB2 H 1 2.33 0.025 . 1 . . . . . . . . 6033 1 31 . 1 1 7 7 GLN HB3 H 1 2.21 0.025 . 1 . . . . . . . . 6033 1 32 . 1 1 7 7 GLN N N 15 122.13 0.025 . 1 . . . . . . . . 6033 1 33 . 1 1 8 8 LYS H H 1 8.90 0.025 . 1 . . . . . . . . 6033 1 34 . 1 1 8 8 LYS HA H 1 4.70 0.025 . 1 . . . . . . . . 6033 1 35 . 1 1 8 8 LYS HB2 H 1 2.44 0.025 . 1 . . . . . . . . 6033 1 36 . 1 1 8 8 LYS HB3 H 1 2.20 0.025 . 1 . . . . . . . . 6033 1 37 . 1 1 8 8 LYS N N 15 115.22 0.025 . 1 . . . . . . . . 6033 1 38 . 1 1 9 9 GLY H H 1 7.83 0.025 . 1 . . . . . . . . 6033 1 39 . 1 1 9 9 GLY HA2 H 1 4.66 0.025 . 1 . . . . . . . . 6033 1 40 . 1 1 9 9 GLY HA3 H 1 4.18 0.025 . 1 . . . . . . . . 6033 1 41 . 1 1 9 9 GLY N N 15 107.05 0.025 . 1 . . . . . . . . 6033 1 42 . 1 1 10 10 ALA H H 1 8.52 0.025 . 1 . . . . . . . . 6033 1 43 . 1 1 10 10 ALA HA H 1 4.18 0.025 . 1 . . . . . . . . 6033 1 44 . 1 1 10 10 ALA HB1 H 1 1.51 0.025 . 1 . . . . . . . . 6033 1 45 . 1 1 10 10 ALA HB2 H 1 1.51 0.025 . 1 . . . . . . . . 6033 1 46 . 1 1 10 10 ALA HB3 H 1 1.51 0.025 . 1 . . . . . . . . 6033 1 47 . 1 1 10 10 ALA N N 15 123.62 0.025 . 1 . . . . . . . . 6033 1 48 . 1 1 11 11 MET H H 1 7.80 0.025 . 1 . . . . . . . . 6033 1 49 . 1 1 11 11 MET HA H 1 4.67 0.025 . 1 . . . . . . . . 6033 1 50 . 1 1 11 11 MET HB2 H 1 2.25 0.025 . 1 . . . . . . . . 6033 1 51 . 1 1 11 11 MET N N 15 111.18 0.025 . 1 . . . . . . . . 6033 1 52 . 1 1 12 12 ALA H H 1 7.21 0.025 . 1 . . . . . . . . 6033 1 53 . 1 1 12 12 ALA HA H 1 4.11 0.025 . 1 . . . . . . . . 6033 1 54 . 1 1 12 12 ALA HB1 H 1 1.45 0.025 . 1 . . . . . . . . 6033 1 55 . 1 1 12 12 ALA HB2 H 1 1.45 0.025 . 1 . . . . . . . . 6033 1 56 . 1 1 12 12 ALA HB3 H 1 1.45 0.025 . 1 . . . . . . . . 6033 1 57 . 1 1 12 12 ALA N N 15 121.02 0.025 . 1 . . . . . . . . 6033 1 58 . 1 1 13 13 ALA H H 1 6.72 0.025 . 1 . . . . . . . . 6033 1 59 . 1 1 13 13 ALA HA H 1 3.81 0.025 . 1 . . . . . . . . 6033 1 60 . 1 1 13 13 ALA HB1 H 1 0.08 0.025 . 1 . . . . . . . . 6033 1 61 . 1 1 13 13 ALA HB2 H 1 0.08 0.025 . 1 . . . . . . . . 6033 1 62 . 1 1 13 13 ALA HB3 H 1 0.08 0.025 . 1 . . . . . . . . 6033 1 63 . 1 1 13 13 ALA N N 15 118.09 0.025 . 1 . . . . . . . . 6033 1 64 . 1 1 14 14 HIS H H 1 7.12 0.025 . 1 . . . . . . . . 6033 1 65 . 1 1 14 14 HIS HA H 1 3.22 0.025 . 1 . . . . . . . . 6033 1 66 . 1 1 14 14 HIS HB2 H 1 0.71 0.025 . 1 . . . . . . . . 6033 1 67 . 1 1 14 14 HIS N N 15 119.30 0.025 . 1 . . . . . . . . 6033 1 68 . 1 1 15 15 ASP H H 1 7.42 0.025 . 1 . . . . . . . . 6033 1 69 . 1 1 15 15 ASP HA H 1 4.33 0.025 . 1 . . . . . . . . 6033 1 70 . 1 1 15 15 ASP HB2 H 1 2.65 0.025 . 1 . . . . . . . . 6033 1 71 . 1 1 15 15 ASP HB3 H 1 1.86 0.025 . 1 . . . . . . . . 6033 1 72 . 1 1 15 15 ASP N N 15 118.92 0.025 . 1 . . . . . . . . 6033 1 73 . 1 1 16 16 LEU H H 1 8.26 0.025 . 1 . . . . . . . . 6033 1 74 . 1 1 16 16 LEU HA H 1 3.66 0.025 . 1 . . . . . . . . 6033 1 75 . 1 1 16 16 LEU HB2 H 1 1.65 0.025 . 1 . . . . . . . . 6033 1 76 . 1 1 16 16 LEU N N 15 120.58 0.025 . 1 . . . . . . . . 6033 1 77 . 1 1 17 17 LYS H H 1 7.95 0.025 . 1 . . . . . . . . 6033 1 78 . 1 1 17 17 LYS HA H 1 4.28 0.025 . 1 . . . . . . . . 6033 1 79 . 1 1 17 17 LYS HB2 H 1 1.65 0.025 . 1 . . . . . . . . 6033 1 80 . 1 1 17 17 LYS HB3 H 1 1.42 0.025 . 1 . . . . . . . . 6033 1 81 . 1 1 17 17 LYS N N 15 113.75 0.025 . 1 . . . . . . . . 6033 1 82 . 1 1 18 18 ALA H H 1 8.12 0.025 . 1 . . . . . . . . 6033 1 83 . 1 1 18 18 ALA HA H 1 4.31 0.025 . 1 . . . . . . . . 6033 1 84 . 1 1 18 18 ALA HB1 H 1 1.43 0.025 . 1 . . . . . . . . 6033 1 85 . 1 1 18 18 ALA HB2 H 1 1.43 0.025 . 1 . . . . . . . . 6033 1 86 . 1 1 18 18 ALA HB3 H 1 1.43 0.025 . 1 . . . . . . . . 6033 1 87 . 1 1 18 18 ALA N N 15 124.85 0.025 . 1 . . . . . . . . 6033 1 88 . 1 1 19 19 LYS H H 1 8.30 0.025 . 1 . . . . . . . . 6033 1 89 . 1 1 19 19 LYS HA H 1 3.52 0.025 . 1 . . . . . . . . 6033 1 90 . 1 1 19 19 LYS HB2 H 1 1.52 0.025 . 1 . . . . . . . . 6033 1 91 . 1 1 19 19 LYS N N 15 122.78 0.025 . 1 . . . . . . . . 6033 1 92 . 1 1 20 20 LYS H H 1 7.37 0.025 . 1 . . . . . . . . 6033 1 93 . 1 1 20 20 LYS HA H 1 4.12 0.025 . 1 . . . . . . . . 6033 1 94 . 1 1 20 20 LYS HB2 H 1 0.98 0.025 . 1 . . . . . . . . 6033 1 95 . 1 1 20 20 LYS N N 15 131.11 0.025 . 1 . . . . . . . . 6033 1 96 . 1 1 21 21 VAL H H 1 7.15 0.025 . 1 . . . . . . . . 6033 1 97 . 1 1 21 21 VAL HA H 1 3.82 0.025 . 1 . . . . . . . . 6033 1 98 . 1 1 21 21 VAL HB H 1 1.71 0.025 . 1 . . . . . . . . 6033 1 99 . 1 1 21 21 VAL N N 15 123.70 0.025 . 1 . . . . . . . . 6033 1 100 . 1 1 22 22 GLY H H 1 6.17 0.025 . 1 . . . . . . . . 6033 1 101 . 1 1 22 22 GLY HA2 H 1 3.57 0.025 . 1 . . . . . . . . 6033 1 102 . 1 1 22 22 GLY HA3 H 1 -0.01 0.025 . 1 . . . . . . . . 6033 1 103 . 1 1 22 22 GLY N N 15 104.57 0.025 . 1 . . . . . . . . 6033 1 104 . 1 1 24 24 ALA H H 1 8.31 0.025 . 1 . . . . . . . . 6033 1 105 . 1 1 24 24 ALA HA H 1 3.78 0.025 . 1 . . . . . . . . 6033 1 106 . 1 1 24 24 ALA HB1 H 1 0.56 0.025 . 1 . . . . . . . . 6033 1 107 . 1 1 24 24 ALA HB2 H 1 0.56 0.025 . 1 . . . . . . . . 6033 1 108 . 1 1 24 24 ALA HB3 H 1 0.56 0.025 . 1 . . . . . . . . 6033 1 109 . 1 1 24 24 ALA N N 15 123.43 0.025 . 1 . . . . . . . . 6033 1 110 . 1 1 25 25 TYR H H 1 7.90 0.025 . 1 . . . . . . . . 6033 1 111 . 1 1 25 25 TYR HA H 1 4.00 0.025 . 1 . . . . . . . . 6033 1 112 . 1 1 25 25 TYR HB2 H 1 2.60 0.025 . 1 . . . . . . . . 6033 1 113 . 1 1 25 25 TYR HB3 H 1 2.28 0.025 . 1 . . . . . . . . 6033 1 114 . 1 1 25 25 TYR N N 15 123.22 0.025 . 1 . . . . . . . . 6033 1 115 . 1 1 26 26 ALA H H 1 8.81 0.025 . 1 . . . . . . . . 6033 1 116 . 1 1 26 26 ALA HA H 1 3.86 0.025 . 1 . . . . . . . . 6033 1 117 . 1 1 26 26 ALA HB1 H 1 1.24 0.025 . 1 . . . . . . . . 6033 1 118 . 1 1 26 26 ALA HB2 H 1 1.24 0.025 . 1 . . . . . . . . 6033 1 119 . 1 1 26 26 ALA HB3 H 1 1.24 0.025 . 1 . . . . . . . . 6033 1 120 . 1 1 26 26 ALA N N 15 120.39 0.025 . 1 . . . . . . . . 6033 1 121 . 1 1 27 27 ASP H H 1 6.77 0.025 . 1 . . . . . . . . 6033 1 122 . 1 1 27 27 ASP HA H 1 4.52 0.025 . 1 . . . . . . . . 6033 1 123 . 1 1 27 27 ASP HB2 H 1 2.62 0.025 . 1 . . . . . . . . 6033 1 124 . 1 1 27 27 ASP N N 15 117.91 0.025 . 1 . . . . . . . . 6033 1 125 . 1 1 28 28 VAL H H 1 7.66 0.025 . 1 . . . . . . . . 6033 1 126 . 1 1 28 28 VAL HA H 1 4.00 0.025 . 1 . . . . . . . . 6033 1 127 . 1 1 28 28 VAL HB H 1 2.31 0.025 . 1 . . . . . . . . 6033 1 128 . 1 1 28 28 VAL N N 15 125.29 0.025 . 1 . . . . . . . . 6033 1 129 . 1 1 29 29 ALA H H 1 8.52 0.025 . 1 . . . . . . . . 6033 1 130 . 1 1 29 29 ALA HA H 1 3.94 0.025 . 1 . . . . . . . . 6033 1 131 . 1 1 29 29 ALA HB1 H 1 1.64 0.025 . 1 . . . . . . . . 6033 1 132 . 1 1 29 29 ALA HB2 H 1 1.64 0.025 . 1 . . . . . . . . 6033 1 133 . 1 1 29 29 ALA HB3 H 1 1.64 0.025 . 1 . . . . . . . . 6033 1 134 . 1 1 29 29 ALA N N 15 121.95 0.025 . 1 . . . . . . . . 6033 1 135 . 1 1 30 30 LYS H H 1 7.36 0.025 . 1 . . . . . . . . 6033 1 136 . 1 1 30 30 LYS HA H 1 4.07 0.025 . 1 . . . . . . . . 6033 1 137 . 1 1 30 30 LYS HB2 H 1 1.89 0.025 . 1 . . . . . . . . 6033 1 138 . 1 1 30 30 LYS HB3 H 1 1.46 0.025 . 1 . . . . . . . . 6033 1 139 . 1 1 30 30 LYS N N 15 115.86 0.025 . 1 . . . . . . . . 6033 1 140 . 1 1 31 31 LYS H H 1 7.94 0.025 . 1 . . . . . . . . 6033 1 141 . 1 1 31 31 LYS HA H 1 3.78 0.025 . 1 . . . . . . . . 6033 1 142 . 1 1 31 31 LYS HB2 H 1 1.73 0.025 . 1 . . . . . . . . 6033 1 143 . 1 1 31 31 LYS N N 15 121.49 0.025 . 1 . . . . . . . . 6033 1 144 . 1 1 32 32 TYR H H 1 7.43 0.025 . 1 . . . . . . . . 6033 1 145 . 1 1 32 32 TYR HA H 1 4.65 0.025 . 1 . . . . . . . . 6033 1 146 . 1 1 32 32 TYR HB2 H 1 3.53 0.025 . 1 . . . . . . . . 6033 1 147 . 1 1 32 32 TYR HB3 H 1 2.65 0.025 . 1 . . . . . . . . 6033 1 148 . 1 1 32 32 TYR N N 15 113.60 0.025 . 1 . . . . . . . . 6033 1 149 . 1 1 33 33 ALA H H 1 7.39 0.025 . 1 . . . . . . . . 6033 1 150 . 1 1 33 33 ALA HA H 1 4.13 0.025 . 1 . . . . . . . . 6033 1 151 . 1 1 33 33 ALA HB1 H 1 1.49 0.025 . 1 . . . . . . . . 6033 1 152 . 1 1 33 33 ALA HB2 H 1 1.49 0.025 . 1 . . . . . . . . 6033 1 153 . 1 1 33 33 ALA HB3 H 1 1.49 0.025 . 1 . . . . . . . . 6033 1 154 . 1 1 33 33 ALA N N 15 124.59 0.025 . 1 . . . . . . . . 6033 1 155 . 1 1 34 34 GLY H H 1 8.78 0.025 . 1 . . . . . . . . 6033 1 156 . 1 1 34 34 GLY HA2 H 1 4.09 0.025 . 1 . . . . . . . . 6033 1 157 . 1 1 34 34 GLY HA3 H 1 3.95 0.025 . 1 . . . . . . . . 6033 1 158 . 1 1 34 34 GLY N N 15 109.34 0.025 . 1 . . . . . . . . 6033 1 159 . 1 1 35 35 ARG H H 1 7.85 0.025 . 1 . . . . . . . . 6033 1 160 . 1 1 35 35 ARG HA H 1 4.52 0.025 . 1 . . . . . . . . 6033 1 161 . 1 1 35 35 ARG HB2 H 1 2.16 0.025 . 1 . . . . . . . . 6033 1 162 . 1 1 35 35 ARG HB3 H 1 2.00 0.025 . 1 . . . . . . . . 6033 1 163 . 1 1 35 35 ARG N N 15 122.59 0.025 . 1 . . . . . . . . 6033 1 164 . 1 1 36 36 LYS H H 1 7.7100 0.025 . 1 . . . . . . . . 6033 1 165 . 1 1 36 36 LYS HA H 1 4.0400 0.025 . 1 . . . . . . . . 6033 1 166 . 1 1 36 36 LYS HB2 H 1 1.8700 0.025 . 1 . . . . . . . . 6033 1 167 . 1 1 36 36 LYS N N 15 120.00 0.025 . 1 . . . . . . . . 6033 1 168 . 1 1 37 37 ASP H H 1 8.7500 0.025 . 1 . . . . . . . . 6033 1 169 . 1 1 37 37 ASP HA H 1 4.9300 0.025 . 1 . . . . . . . . 6033 1 170 . 1 1 37 37 ASP HB2 H 1 3.0500 0.025 . 1 . . . . . . . . 6033 1 171 . 1 1 37 37 ASP HB3 H 1 2.55 0.025 . 1 . . . . . . . . 6033 1 172 . 1 1 37 37 ASP N N 15 118.30 0.025 . 1 . . . . . . . . 6033 1 173 . 1 1 38 38 ALA H H 1 7.4100 0.025 . 1 . . . . . . . . 6033 1 174 . 1 1 38 38 ALA HA H 1 3.8200 0.025 . 1 . . . . . . . . 6033 1 175 . 1 1 38 38 ALA HB1 H 1 1.6900 0.025 . 1 . . . . . . . . 6033 1 176 . 1 1 38 38 ALA HB2 H 1 1.6900 0.025 . 1 . . . . . . . . 6033 1 177 . 1 1 38 38 ALA HB3 H 1 1.6900 0.025 . 1 . . . . . . . . 6033 1 178 . 1 1 38 38 ALA N N 15 121.90 0.025 . 1 . . . . . . . . 6033 1 179 . 1 1 39 39 VAL H H 1 8.4100 0.025 . 1 . . . . . . . . 6033 1 180 . 1 1 39 39 VAL HA H 1 3.4000 0.025 . 1 . . . . . . . . 6033 1 181 . 1 1 39 39 VAL HB H 1 2.0100 0.025 . 1 . . . . . . . . 6033 1 182 . 1 1 39 39 VAL N N 15 117.37 0.025 . 1 . . . . . . . . 6033 1 183 . 1 1 40 40 ASP H H 1 7.7100 0.025 . 1 . . . . . . . . 6033 1 184 . 1 1 40 40 ASP HA H 1 4.2200 0.025 . 1 . . . . . . . . 6033 1 185 . 1 1 40 40 ASP HB2 H 1 2.5400 0.025 . 1 . . . . . . . . 6033 1 186 . 1 1 40 40 ASP N N 15 119.97 0.025 . 1 . . . . . . . . 6033 1 187 . 1 1 41 41 TYR H H 1 8.5200 0.025 . 1 . . . . . . . . 6033 1 188 . 1 1 41 41 TYR HA H 1 4.0400 0.025 . 1 . . . . . . . . 6033 1 189 . 1 1 41 41 TYR HB2 H 1 3.1000 0.025 . 1 . . . . . . . . 6033 1 190 . 1 1 41 41 TYR HB3 H 1 2.62 0.025 . 1 . . . . . . . . 6033 1 191 . 1 1 41 41 TYR N N 15 121.92 0.025 . 1 . . . . . . . . 6033 1 192 . 1 1 42 42 LEU H H 1 8.7600 0.025 . 1 . . . . . . . . 6033 1 193 . 1 1 42 42 LEU HA H 1 3.4900 0.025 . 1 . . . . . . . . 6033 1 194 . 1 1 42 42 LEU HB2 H 1 2.0800 0.025 . 1 . . . . . . . . 6033 1 195 . 1 1 42 42 LEU N N 15 121.05 0.025 . 1 . . . . . . . . 6033 1 196 . 1 1 43 43 ALA H H 1 8.7200 0.025 . 1 . . . . . . . . 6033 1 197 . 1 1 43 43 ALA HA H 1 3.8100 0.025 . 1 . . . . . . . . 6033 1 198 . 1 1 43 43 ALA HB1 H 1 1.2800 0.025 . 1 . . . . . . . . 6033 1 199 . 1 1 43 43 ALA HB2 H 1 1.2800 0.025 . 1 . . . . . . . . 6033 1 200 . 1 1 43 43 ALA HB3 H 1 1.2800 0.025 . 1 . . . . . . . . 6033 1 201 . 1 1 43 43 ALA N N 15 121.88 0.025 . 1 . . . . . . . . 6033 1 202 . 1 1 44 44 GLY H H 1 7.3800 0.025 . 1 . . . . . . . . 6033 1 203 . 1 1 44 44 GLY HA2 H 1 3.6700 0.025 . 1 . . . . . . . . 6033 1 204 . 1 1 44 44 GLY HA3 H 1 3.58 0.025 . 1 . . . . . . . . 6033 1 205 . 1 1 44 44 GLY N N 15 103.65 0.025 . 1 . . . . . . . . 6033 1 206 . 1 1 45 45 LYS H H 1 7.1500 0.025 . 1 . . . . . . . . 6033 1 207 . 1 1 45 45 LYS HA H 1 3.3600 0.025 . 1 . . . . . . . . 6033 1 208 . 1 1 45 45 LYS HB2 H 1 1.5000 0.025 . 1 . . . . . . . . 6033 1 209 . 1 1 45 45 LYS HB3 H 1 1.21 0.025 . 1 . . . . . . . . 6033 1 210 . 1 1 45 45 LYS N N 15 122.12 0.025 . 1 . . . . . . . . 6033 1 211 . 1 1 46 46 ILE H H 1 7.8400 0.025 . 1 . . . . . . . . 6033 1 212 . 1 1 46 46 ILE HA H 1 1.7800 0.025 . 1 . . . . . . . . 6033 1 213 . 1 1 46 46 ILE HB H 1 1.5400 0.025 . 1 . . . . . . . . 6033 1 214 . 1 1 46 46 ILE N N 15 121.01 0.025 . 1 . . . . . . . . 6033 1 215 . 1 1 47 47 LYS H H 1 6.8500 0.025 . 1 . . . . . . . . 6033 1 216 . 1 1 47 47 LYS HA H 1 3.7700 0.025 . 1 . . . . . . . . 6033 1 217 . 1 1 47 47 LYS HB2 H 1 1.6400 0.025 . 1 . . . . . . . . 6033 1 218 . 1 1 47 47 LYS HB3 H 1 1.45 0.025 . 1 . . . . . . . . 6033 1 219 . 1 1 47 47 LYS N N 15 114.62 0.025 . 1 . . . . . . . . 6033 1 220 . 1 1 48 48 LYS H H 1 7.8800 0.025 . 1 . . . . . . . . 6033 1 221 . 1 1 48 48 LYS HA H 1 3.8600 0.025 . 1 . . . . . . . . 6033 1 222 . 1 1 48 48 LYS HB2 H 1 1.5900 0.025 . 1 . . . . . . . . 6033 1 223 . 1 1 48 48 LYS HB3 H 1 1.46 0.025 . 1 . . . . . . . . 6033 1 224 . 1 1 48 48 LYS N N 15 114.36 0.025 . 1 . . . . . . . . 6033 1 225 . 1 1 49 49 GLY H H 1 7.0500 0.025 . 1 . . . . . . . . 6033 1 226 . 1 1 49 49 GLY HA2 H 1 2.9700 0.025 . 1 . . . . . . . . 6033 1 227 . 1 1 49 49 GLY HA3 H 1 1.75 0.025 . 1 . . . . . . . . 6033 1 228 . 1 1 49 49 GLY N N 15 109.18 0.025 . 1 . . . . . . . . 6033 1 229 . 1 1 50 50 GLY H H 1 7.4000 0.025 . 1 . . . . . . . . 6033 1 230 . 1 1 50 50 GLY HA2 H 1 4.1600 0.025 . 1 . . . . . . . . 6033 1 231 . 1 1 50 50 GLY HA3 H 1 3.50 0.025 . 1 . . . . . . . . 6033 1 232 . 1 1 50 50 GLY N N 15 104.23 0.025 . 1 . . . . . . . . 6033 1 233 . 1 1 51 51 SER H H 1 8.3600 0.025 . 1 . . . . . . . . 6033 1 234 . 1 1 51 51 SER HA H 1 4.5100 0.025 . 1 . . . . . . . . 6033 1 235 . 1 1 51 51 SER HB2 H 1 3.7100 0.025 . 1 . . . . . . . . 6033 1 236 . 1 1 51 51 SER HB3 H 1 3.57 0.025 . 1 . . . . . . . . 6033 1 237 . 1 1 51 51 SER N N 15 123.12 0.025 . 1 . . . . . . . . 6033 1 238 . 1 1 52 52 GLY H H 1 7.9900 0.025 . 1 . . . . . . . . 6033 1 239 . 1 1 52 52 GLY HA2 H 1 4.4000 0.025 . 1 . . . . . . . . 6033 1 240 . 1 1 52 52 GLY HA3 H 1 3.92 0.025 . 1 . . . . . . . . 6033 1 241 . 1 1 52 52 GLY N N 15 107.46 0.025 . 1 . . . . . . . . 6033 1 242 . 1 1 53 53 VAL H H 1 10.320 0.025 . 1 . . . . . . . . 6033 1 243 . 1 1 53 53 VAL HA H 1 3.8800 0.025 . 1 . . . . . . . . 6033 1 244 . 1 1 53 53 VAL HB H 1 2.5300 0.025 . 1 . . . . . . . . 6033 1 245 . 1 1 53 53 VAL N N 15 128.20 0.025 . 1 . . . . . . . . 6033 1 246 . 1 1 54 54 TRP H H 1 10.520 0.025 . 1 . . . . . . . . 6033 1 247 . 1 1 54 54 TRP HA H 1 4.6600 0.025 . 1 . . . . . . . . 6033 1 248 . 1 1 54 54 TRP HB2 H 1 3.8400 0.025 . 1 . . . . . . . . 6033 1 249 . 1 1 54 54 TRP HB3 H 1 3.57 0.025 . 1 . . . . . . . . 6033 1 250 . 1 1 54 54 TRP N N 15 123.28 0.025 . 1 . . . . . . . . 6033 1 251 . 1 1 55 55 GLY H H 1 8.0600 0.025 . 1 . . . . . . . . 6033 1 252 . 1 1 55 55 GLY HA2 H 1 4.4800 0.025 . 1 . . . . . . . . 6033 1 253 . 1 1 55 55 GLY HA3 H 1 4.10 0.025 . 1 . . . . . . . . 6033 1 254 . 1 1 55 55 GLY N N 15 110.19 0.025 . 1 . . . . . . . . 6033 1 255 . 1 1 56 56 SER H H 1 8.8600 0.025 . 1 . . . . . . . . 6033 1 256 . 1 1 56 56 SER HA H 1 4.7100 0.025 . 1 . . . . . . . . 6033 1 257 . 1 1 56 56 SER N N 15 113.42 0.025 . 1 . . . . . . . . 6033 1 258 . 1 1 57 57 VAL H H 1 7.7500 0.025 . 1 . . . . . . . . 6033 1 259 . 1 1 57 57 VAL HA H 1 3.5200 0.025 . 1 . . . . . . . . 6033 1 260 . 1 1 57 57 VAL HB H 1 2.2500 0.025 . 1 . . . . . . . . 6033 1 261 . 1 1 57 57 VAL N N 15 126.50 0.025 . 1 . . . . . . . . 6033 1 262 . 1 1 59 59 MET H H 1 8.3800 0.025 . 1 . . . . . . . . 6033 1 263 . 1 1 59 59 MET HA H 1 3.5900 0.025 . 1 . . . . . . . . 6033 1 264 . 1 1 59 59 MET HB2 H 1 -0.76000 0.025 . 1 . . . . . . . . 6033 1 265 . 1 1 59 59 MET N N 15 122.76 0.025 . 1 . . . . . . . . 6033 1 266 . 1 1 62 62 GLN H H 1 7.1900 0.025 . 1 . . . . . . . . 6033 1 267 . 1 1 62 62 GLN HA H 1 4.2000 0.025 . 1 . . . . . . . . 6033 1 268 . 1 1 62 62 GLN HB2 H 1 1.8300 0.025 . 1 . . . . . . . . 6033 1 269 . 1 1 62 62 GLN HB3 H 1 1.46 0.025 . 1 . . . . . . . . 6033 1 270 . 1 1 62 62 GLN N N 15 119.98 0.025 . 1 . . . . . . . . 6033 1 271 . 1 1 63 63 ASN H H 1 8.9000 0.025 . 1 . . . . . . . . 6033 1 272 . 1 1 63 63 ASN HA H 1 4.7100 0.025 . 1 . . . . . . . . 6033 1 273 . 1 1 63 63 ASN HB2 H 1 2.9100 0.025 . 1 . . . . . . . . 6033 1 274 . 1 1 63 63 ASN HB3 H 1 2.63 0.025 . 1 . . . . . . . . 6033 1 275 . 1 1 63 63 ASN N N 15 124.03 0.025 . 1 . . . . . . . . 6033 1 276 . 1 1 64 64 VAL H H 1 7.48 0.025 . 1 . . . . . . . . 6033 1 277 . 1 1 64 64 VAL HA H 1 4.85 0.025 . 1 . . . . . . . . 6033 1 278 . 1 1 64 64 VAL N N 15 115.14 0.025 . 1 . . . . . . . . 6033 1 279 . 1 1 65 65 THR H H 1 9.1700 0.025 . 1 . . . . . . . . 6033 1 280 . 1 1 65 65 THR HA H 1 4.4000 0.025 . 1 . . . . . . . . 6033 1 281 . 1 1 65 65 THR HB H 1 4.8400 0.025 . 1 . . . . . . . . 6033 1 282 . 1 1 65 65 THR N N 15 114.41 0.025 . 1 . . . . . . . . 6033 1 283 . 1 1 66 66 ASP H H 1 8.8900 0.025 . 1 . . . . . . . . 6033 1 284 . 1 1 66 66 ASP HA H 1 4.1800 0.025 . 1 . . . . . . . . 6033 1 285 . 1 1 66 66 ASP HB2 H 1 2.5800 0.025 . 1 . . . . . . . . 6033 1 286 . 1 1 66 66 ASP HB3 H 1 1.54 0.025 . 1 . . . . . . . . 6033 1 287 . 1 1 66 66 ASP N N 15 122.17 0.025 . 1 . . . . . . . . 6033 1 288 . 1 1 67 67 ALA H H 1 8.3900 0.025 . 1 . . . . . . . . 6033 1 289 . 1 1 67 67 ALA HA H 1 4.0900 0.025 . 1 . . . . . . . . 6033 1 290 . 1 1 67 67 ALA HB1 H 1 1.3600 0.025 . 1 . . . . . . . . 6033 1 291 . 1 1 67 67 ALA HB2 H 1 1.3600 0.025 . 1 . . . . . . . . 6033 1 292 . 1 1 67 67 ALA HB3 H 1 1.3600 0.025 . 1 . . . . . . . . 6033 1 293 . 1 1 67 67 ALA N N 15 122.07 0.025 . 1 . . . . . . . . 6033 1 294 . 1 1 68 68 GLU H H 1 7.9500 0.025 . 1 . . . . . . . . 6033 1 295 . 1 1 68 68 GLU HA H 1 3.8900 0.025 . 1 . . . . . . . . 6033 1 296 . 1 1 68 68 GLU HB2 H 1 2.4800 0.025 . 1 . . . . . . . . 6033 1 297 . 1 1 68 68 GLU N N 15 120.61 0.025 . 1 . . . . . . . . 6033 1 298 . 1 1 69 69 ALA H H 1 8.8500 0.025 . 1 . . . . . . . . 6033 1 299 . 1 1 69 69 ALA HA H 1 3.9500 0.025 . 1 . . . . . . . . 6033 1 300 . 1 1 69 69 ALA HB1 H 1 1.5600 0.025 . 1 . . . . . . . . 6033 1 301 . 1 1 69 69 ALA HB2 H 1 1.5600 0.025 . 1 . . . . . . . . 6033 1 302 . 1 1 69 69 ALA HB3 H 1 1.5600 0.025 . 1 . . . . . . . . 6033 1 303 . 1 1 69 69 ALA N N 15 122.55 0.025 . 1 . . . . . . . . 6033 1 304 . 1 1 70 70 LYS H H 1 7.8700 0.025 . 1 . . . . . . . . 6033 1 305 . 1 1 70 70 LYS HA H 1 3.8500 0.025 . 1 . . . . . . . . 6033 1 306 . 1 1 70 70 LYS HB2 H 1 1.8300 0.025 . 1 . . . . . . . . 6033 1 307 . 1 1 70 70 LYS N N 15 117.70 0.025 . 1 . . . . . . . . 6033 1 308 . 1 1 71 71 GLN H H 1 8.0500 0.025 . 1 . . . . . . . . 6033 1 309 . 1 1 71 71 GLN HA H 1 4.0900 0.025 . 1 . . . . . . . . 6033 1 310 . 1 1 71 71 GLN HB2 H 1 2.2100 0.025 . 1 . . . . . . . . 6033 1 311 . 1 1 71 71 GLN HB3 H 1 2.06 0.025 . 1 . . . . . . . . 6033 1 312 . 1 1 71 71 GLN N N 15 120.90 0.025 . 1 . . . . . . . . 6033 1 313 . 1 1 72 72 LEU H H 1 8.9300 0.025 . 1 . . . . . . . . 6033 1 314 . 1 1 72 72 LEU HA H 1 4.2500 0.025 . 1 . . . . . . . . 6033 1 315 . 1 1 72 72 LEU HB2 H 1 2.3700 0.025 . 1 . . . . . . . . 6033 1 316 . 1 1 72 72 LEU N N 15 121.19 0.025 . 1 . . . . . . . . 6033 1 317 . 1 1 73 73 ALA H H 1 8.5700 0.025 . 1 . . . . . . . . 6033 1 318 . 1 1 73 73 ALA HA H 1 3.9700 0.025 . 1 . . . . . . . . 6033 1 319 . 1 1 73 73 ALA HB1 H 1 1.6500 0.025 . 1 . . . . . . . . 6033 1 320 . 1 1 73 73 ALA HB2 H 1 1.6500 0.025 . 1 . . . . . . . . 6033 1 321 . 1 1 73 73 ALA HB3 H 1 1.6500 0.025 . 1 . . . . . . . . 6033 1 322 . 1 1 73 73 ALA N N 15 122.97 0.025 . 1 . . . . . . . . 6033 1 323 . 1 1 74 74 GLN H H 1 8.4700 0.025 . 1 . . . . . . . . 6033 1 324 . 1 1 74 74 GLN HA H 1 3.8700 0.025 . 1 . . . . . . . . 6033 1 325 . 1 1 74 74 GLN HB2 H 1 2.3000 0.025 . 1 . . . . . . . . 6033 1 326 . 1 1 74 74 GLN N N 15 115.66 0.025 . 1 . . . . . . . . 6033 1 327 . 1 1 75 75 TRP H H 1 8.0700 0.025 . 1 . . . . . . . . 6033 1 328 . 1 1 75 75 TRP HA H 1 4.3600 0.025 . 1 . . . . . . . . 6033 1 329 . 1 1 75 75 TRP HB2 H 1 3.5300 0.025 . 1 . . . . . . . . 6033 1 330 . 1 1 75 75 TRP HB3 H 1 3.33 0.025 . 1 . . . . . . . . 6033 1 331 . 1 1 75 75 TRP N N 15 120.90 0.025 . 1 . . . . . . . . 6033 1 332 . 1 1 76 76 ILE H H 1 8.8000 0.025 . 1 . . . . . . . . 6033 1 333 . 1 1 76 76 ILE HA H 1 2.4200 0.025 . 1 . . . . . . . . 6033 1 334 . 1 1 76 76 ILE HB H 1 1.5900 0.025 . 1 . . . . . . . . 6033 1 335 . 1 1 76 76 ILE N N 15 124.72 0.025 . 1 . . . . . . . . 6033 1 336 . 1 1 77 77 LEU H H 1 7.7100 0.025 . 1 . . . . . . . . 6033 1 337 . 1 1 77 77 LEU HA H 1 3.8500 0.025 . 1 . . . . . . . . 6033 1 338 . 1 1 77 77 LEU HB2 H 1 1.7700 0.025 . 1 . . . . . . . . 6033 1 339 . 1 1 77 77 LEU N N 15 114.52 0.025 . 1 . . . . . . . . 6033 1 340 . 1 1 78 78 SER H H 1 7.7800 0.025 . 1 . . . . . . . . 6033 1 341 . 1 1 78 78 SER HA H 1 4.3700 0.025 . 1 . . . . . . . . 6033 1 342 . 1 1 78 78 SER HB2 H 1 4.0600 0.025 . 1 . . . . . . . . 6033 1 343 . 1 1 78 78 SER HB3 H 1 3.90 0.025 . 1 . . . . . . . . 6033 1 344 . 1 1 78 78 SER N N 15 116.47 0.025 . 1 . . . . . . . . 6033 1 345 . 1 1 79 79 ILE H H 1 7.1500 0.025 . 1 . . . . . . . . 6033 1 346 . 1 1 79 79 ILE HA H 1 3.5900 0.025 . 1 . . . . . . . . 6033 1 347 . 1 1 79 79 ILE HB H 1 1.6000 0.025 . 1 . . . . . . . . 6033 1 348 . 1 1 79 79 ILE N N 15 126.18 0.025 . 1 . . . . . . . . 6033 1 349 . 1 1 80 80 LYS H H 1 7.7100 0.025 . 1 . . . . . . . . 6033 1 350 . 1 1 80 80 LYS HA H 1 4.1300 0.025 . 1 . . . . . . . . 6033 1 351 . 1 1 80 80 LYS HB2 H 1 1.7500 0.025 . 1 . . . . . . . . 6033 1 352 . 1 1 80 80 LYS HB3 H 1 1.31 0.025 . 1 . . . . . . . . 6033 1 353 . 1 1 80 80 LYS N N 15 133.12 0.025 . 1 . . . . . . . . 6033 1 stop_ save_