data_4947 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4947 _Entry.Title ; Solution Structures of C-1027 Apoprotein and its Complex with the Aromatized Chromophore ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2001-01-23 _Entry.Accession_date 2001-01-23 _Entry.Last_release_date 2001-08-22 _Entry.Original_release_date 2001-08-22 _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 Toshiyuki Tanaka . . . 4947 2 Sumiko Fukuda-Ishisaka . . . 4947 3 Masahiro Hirama . . . 4947 4 Toshio Otani . . . 4947 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4947 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 623 4947 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2001-08-22 2001-01-23 original author . 4947 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4946 'free form' 4947 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4947 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 21383385 _Citation.DOI . _Citation.PubMed_ID 11491295 _Citation.Full_citation . _Citation.Title ; Solution Structures of C-1027 Apoprotein and its Complex with the Aromatized Chromophore ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 309 _Citation.Journal_issue 1 _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 267 _Citation.Page_last 283 _Citation.Year 2001 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Toshiyuki Tanaka . . . 4947 1 2 Sumiko Fukuda-Ishisaka . . . 4947 1 3 Masahiro Hirama . . . 4947 1 4 Toshio Otani . . . 4947 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_C-1027 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_C-1027 _Assembly.Entry_ID 4947 _Assembly.ID 1 _Assembly.Name 'C-1027 Apoprotein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4947 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 'C-1027 apoprotein' 1 $C-1027_apoprotein . . . native . . . . . 4947 1 2 'C-1027 aromatized chromophore' 2 $entity_ROM . . . native . . . . . 4947 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 36 36 SG . 1 . 1 CYS 45 45 SG . . . . . . . . . . 4947 1 2 disulfide single . 1 . 1 CYS 86 86 SG . 1 . 1 CYS 91 91 SG . . . . . . . . . . 4947 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'C-1027 Apoprotein' system 4947 1 C-1027 abbreviation 4947 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C-1027_apoprotein _Entity.Sf_category entity _Entity.Sf_framecode C-1027_apoprotein _Entity.Entry_ID 4947 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'C-1027 apoprotein' _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 ; APAFSVSPASGLSDGQSVSV SVSGAAAGETYYIAQCAPVG GQDACNPATATSFTTDASGA ASFSFVVRKSYTGSTPEGTP VGSVDCATAACNLGAGNSGL DLGHVALTFG ; _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 110 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10502 _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 4946 . C-1027_apoprotein . . . . . 100.00 110 100.00 100.00 3.46e-68 . . . . 4947 1 2 no PDB 1HZK . "Solution Structures Of C-1027 Apoprotein And Its Complex With The Aromatized Chromophore" . . . . . 100.00 110 100.00 100.00 3.46e-68 . . . . 4947 1 3 no PDB 1HZL . "Solution Structures Of C-1027 Apoprotein And Its Complex With The Aromatized Chromophore" . . . . . 100.00 110 100.00 100.00 3.46e-68 . . . . 4947 1 4 no PDB 1J48 . "Crystal Structure Of Apo-C1027" . . . . . 100.00 110 100.00 100.00 3.46e-68 . . . . 4947 1 5 no DBJ BAA01609 . "C-1027 apoprotein precursor [Streptomyces globisporus]" . . . . . 100.00 143 100.00 100.00 5.89e-69 . . . . 4947 1 6 no DBJ BAA02014 . "actinoxanthin preapoprotein [Streptomyces globisporus]" . . . . . 100.00 143 98.18 98.18 3.11e-67 . . . . 4947 1 7 no GB AAL06658 . "C-1027 apoprotein [Streptomyces globisporus]" . . . . . 100.00 143 100.00 100.00 5.89e-69 . . . . 4947 1 8 no GB AEC48369 . "putative C-1027 apoprotein [Streptomyces pluricolorescens]" . . . . . 100.00 143 98.18 98.18 3.11e-67 . . . . 4947 1 9 no PRF 1901206A . "antitumor antibiotic apoprotein C1027" . . . . . 100.00 143 100.00 100.00 5.89e-69 . . . . 4947 1 10 no REF WP_029181878 . "hypothetical protein [Streptomyces globisporus]" . . . . . 100.00 143 100.00 100.00 5.89e-69 . . . . 4947 1 11 no REF WP_032794840 . "hypothetical protein [Streptomyces mediolani]" . . . . . 100.00 143 98.18 98.18 3.11e-67 . . . . 4947 1 12 no SP P01551 . "RecName: Full=Actinoxanthin; Short=AXN; Flags: Precursor [Streptomyces globisporus]" . . . . . 100.00 143 98.18 98.18 3.11e-67 . . . . 4947 1 13 no SP Q06110 . "RecName: Full=Antitumor antibiotic C-1027 apoprotein; AltName: Full=C-1027-AG; Flags: Precursor [Streptomyces globisporus]" . . . . . 100.00 143 100.00 100.00 5.89e-69 . . . . 4947 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'C-1027 apoprotein' common 4947 1 'C-1027 apoprotein' abbreviation 4947 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 . ALA . 4947 1 2 . PRO . 4947 1 3 . ALA . 4947 1 4 . PHE . 4947 1 5 . SER . 4947 1 6 . VAL . 4947 1 7 . SER . 4947 1 8 . PRO . 4947 1 9 . ALA . 4947 1 10 . SER . 4947 1 11 . GLY . 4947 1 12 . LEU . 4947 1 13 . SER . 4947 1 14 . ASP . 4947 1 15 . GLY . 4947 1 16 . GLN . 4947 1 17 . SER . 4947 1 18 . VAL . 4947 1 19 . SER . 4947 1 20 . VAL . 4947 1 21 . SER . 4947 1 22 . VAL . 4947 1 23 . SER . 4947 1 24 . GLY . 4947 1 25 . ALA . 4947 1 26 . ALA . 4947 1 27 . ALA . 4947 1 28 . GLY . 4947 1 29 . GLU . 4947 1 30 . THR . 4947 1 31 . TYR . 4947 1 32 . TYR . 4947 1 33 . ILE . 4947 1 34 . ALA . 4947 1 35 . GLN . 4947 1 36 . CYS . 4947 1 37 . ALA . 4947 1 38 . PRO . 4947 1 39 . VAL . 4947 1 40 . GLY . 4947 1 41 . GLY . 4947 1 42 . GLN . 4947 1 43 . ASP . 4947 1 44 . ALA . 4947 1 45 . CYS . 4947 1 46 . ASN . 4947 1 47 . PRO . 4947 1 48 . ALA . 4947 1 49 . THR . 4947 1 50 . ALA . 4947 1 51 . THR . 4947 1 52 . SER . 4947 1 53 . PHE . 4947 1 54 . THR . 4947 1 55 . THR . 4947 1 56 . ASP . 4947 1 57 . ALA . 4947 1 58 . SER . 4947 1 59 . GLY . 4947 1 60 . ALA . 4947 1 61 . ALA . 4947 1 62 . SER . 4947 1 63 . PHE . 4947 1 64 . SER . 4947 1 65 . PHE . 4947 1 66 . VAL . 4947 1 67 . VAL . 4947 1 68 . ARG . 4947 1 69 . LYS . 4947 1 70 . SER . 4947 1 71 . TYR . 4947 1 72 . THR . 4947 1 73 . GLY . 4947 1 74 . SER . 4947 1 75 . THR . 4947 1 76 . PRO . 4947 1 77 . GLU . 4947 1 78 . GLY . 4947 1 79 . THR . 4947 1 80 . PRO . 4947 1 81 . VAL . 4947 1 82 . GLY . 4947 1 83 . SER . 4947 1 84 . VAL . 4947 1 85 . ASP . 4947 1 86 . CYS . 4947 1 87 . ALA . 4947 1 88 . THR . 4947 1 89 . ALA . 4947 1 90 . ALA . 4947 1 91 . CYS . 4947 1 92 . ASN . 4947 1 93 . LEU . 4947 1 94 . GLY . 4947 1 95 . ALA . 4947 1 96 . GLY . 4947 1 97 . ASN . 4947 1 98 . SER . 4947 1 99 . GLY . 4947 1 100 . LEU . 4947 1 101 . ASP . 4947 1 102 . LEU . 4947 1 103 . GLY . 4947 1 104 . HIS . 4947 1 105 . VAL . 4947 1 106 . ALA . 4947 1 107 . LEU . 4947 1 108 . THR . 4947 1 109 . PHE . 4947 1 110 . GLY . 4947 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 . ALA 1 1 4947 1 . PRO 2 2 4947 1 . ALA 3 3 4947 1 . PHE 4 4 4947 1 . SER 5 5 4947 1 . VAL 6 6 4947 1 . SER 7 7 4947 1 . PRO 8 8 4947 1 . ALA 9 9 4947 1 . SER 10 10 4947 1 . GLY 11 11 4947 1 . LEU 12 12 4947 1 . SER 13 13 4947 1 . ASP 14 14 4947 1 . GLY 15 15 4947 1 . GLN 16 16 4947 1 . SER 17 17 4947 1 . VAL 18 18 4947 1 . SER 19 19 4947 1 . VAL 20 20 4947 1 . SER 21 21 4947 1 . VAL 22 22 4947 1 . SER 23 23 4947 1 . GLY 24 24 4947 1 . ALA 25 25 4947 1 . ALA 26 26 4947 1 . ALA 27 27 4947 1 . GLY 28 28 4947 1 . GLU 29 29 4947 1 . THR 30 30 4947 1 . TYR 31 31 4947 1 . TYR 32 32 4947 1 . ILE 33 33 4947 1 . ALA 34 34 4947 1 . GLN 35 35 4947 1 . CYS 36 36 4947 1 . ALA 37 37 4947 1 . PRO 38 38 4947 1 . VAL 39 39 4947 1 . GLY 40 40 4947 1 . GLY 41 41 4947 1 . GLN 42 42 4947 1 . ASP 43 43 4947 1 . ALA 44 44 4947 1 . CYS 45 45 4947 1 . ASN 46 46 4947 1 . PRO 47 47 4947 1 . ALA 48 48 4947 1 . THR 49 49 4947 1 . ALA 50 50 4947 1 . THR 51 51 4947 1 . SER 52 52 4947 1 . PHE 53 53 4947 1 . THR 54 54 4947 1 . THR 55 55 4947 1 . ASP 56 56 4947 1 . ALA 57 57 4947 1 . SER 58 58 4947 1 . GLY 59 59 4947 1 . ALA 60 60 4947 1 . ALA 61 61 4947 1 . SER 62 62 4947 1 . PHE 63 63 4947 1 . SER 64 64 4947 1 . PHE 65 65 4947 1 . VAL 66 66 4947 1 . VAL 67 67 4947 1 . ARG 68 68 4947 1 . LYS 69 69 4947 1 . SER 70 70 4947 1 . TYR 71 71 4947 1 . THR 72 72 4947 1 . GLY 73 73 4947 1 . SER 74 74 4947 1 . THR 75 75 4947 1 . PRO 76 76 4947 1 . GLU 77 77 4947 1 . GLY 78 78 4947 1 . THR 79 79 4947 1 . PRO 80 80 4947 1 . VAL 81 81 4947 1 . GLY 82 82 4947 1 . SER 83 83 4947 1 . VAL 84 84 4947 1 . ASP 85 85 4947 1 . CYS 86 86 4947 1 . ALA 87 87 4947 1 . THR 88 88 4947 1 . ALA 89 89 4947 1 . ALA 90 90 4947 1 . CYS 91 91 4947 1 . ASN 92 92 4947 1 . LEU 93 93 4947 1 . GLY 94 94 4947 1 . ALA 95 95 4947 1 . GLY 96 96 4947 1 . ASN 97 97 4947 1 . SER 98 98 4947 1 . GLY 99 99 4947 1 . LEU 100 100 4947 1 . ASP 101 101 4947 1 . LEU 102 102 4947 1 . GLY 103 103 4947 1 . HIS 104 104 4947 1 . VAL 105 105 4947 1 . ALA 106 106 4947 1 . LEU 107 107 4947 1 . THR 108 108 4947 1 . PHE 109 109 4947 1 . GLY 110 110 4947 1 stop_ save_ save_entity_ROM _Entity.Sf_category entity _Entity.Sf_framecode entity_ROM _Entity.Entry_ID 4947 _Entity.ID 2 _Entity.BMRB_code ROM _Entity.Name 'C-1027 AROMATIZED CHROMOPHORE' _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 . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ROM _Entity.Nonpolymer_comp_label $chem_comp_ROM _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 847.283 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'C-1027 AROMATIZED CHROMOPHORE' BMRB 4947 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 'C-1027 AROMATIZED CHROMOPHORE' BMRB 4947 2 ROM 'Three letter code' 4947 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ROM $entity_ROM 4947 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ROM C1 4947 2 2 1 ROM C1' 4947 2 3 1 ROM C10 4947 2 4 1 ROM C11 4947 2 5 1 ROM C12 4947 2 6 1 ROM C13 4947 2 7 1 ROM C14 4947 2 8 1 ROM C15 4947 2 9 1 ROM C16 4947 2 10 1 ROM C17 4947 2 11 1 ROM C18 4947 2 12 1 ROM C19 4947 2 13 1 ROM C1A 4947 2 14 1 ROM C1B 4947 2 15 1 ROM C2 4947 2 16 1 ROM C'2 4947 2 17 1 ROM C2' 4947 2 18 1 ROM C20 4947 2 19 1 ROM C21 4947 2 20 1 ROM C22 4947 2 21 1 ROM C23 4947 2 22 1 ROM C24 4947 2 23 1 ROM C3 4947 2 24 1 ROM C'3 4947 2 25 1 ROM C3' 4947 2 26 1 ROM C4 4947 2 27 1 ROM C4' 4947 2 28 1 ROM C4B 4947 2 29 1 ROM C4D 4947 2 30 1 ROM C5 4947 2 31 1 ROM C'5 4947 2 32 1 ROM C5' 4947 2 33 1 ROM C6 4947 2 34 1 ROM C'6 4947 2 35 1 ROM C6B 4947 2 36 1 ROM C6D 4947 2 37 1 ROM C7 4947 2 38 1 ROM C'7 4947 2 39 1 ROM C7X 4947 2 40 1 ROM C8 4947 2 41 1 ROM C'8 4947 2 42 1 ROM C9 4947 2 43 1 ROM C'9 4947 2 44 1 ROM CL21 4947 2 45 1 ROM H'1 4947 2 46 1 ROM H1' 4947 2 47 1 ROM H10 4947 2 48 1 ROM H11 4947 2 49 1 ROM H12 4947 2 50 1 ROM H13 4947 2 51 1 ROM H141 4947 2 52 1 ROM H142 4947 2 53 1 ROM H171 4947 2 54 1 ROM H172 4947 2 55 1 ROM H18 4947 2 56 1 ROM H182 4947 2 57 1 ROM H183 4947 2 58 1 ROM H184 4947 2 59 1 ROM H2' 4947 2 60 1 ROM H20 4947 2 61 1 ROM H2'2 4947 2 62 1 ROM H232 4947 2 63 1 ROM H24 4947 2 64 1 ROM H3 4947 2 65 1 ROM H3' 4947 2 66 1 ROM H3'2 4947 2 67 1 ROM H3A1 4947 2 68 1 ROM H3A2 4947 2 69 1 ROM H4' 4947 2 70 1 ROM H4A1 4947 2 71 1 ROM H4A2 4947 2 72 1 ROM H4A3 4947 2 73 1 ROM H4B1 4947 2 74 1 ROM H4B2 4947 2 75 1 ROM H4B3 4947 2 76 1 ROM H5 4947 2 77 1 ROM H6 4947 2 78 1 ROM H'6 4947 2 79 1 ROM H6A1 4947 2 80 1 ROM H6A2 4947 2 81 1 ROM H6A3 4947 2 82 1 ROM H6B1 4947 2 83 1 ROM H6B2 4947 2 84 1 ROM H6B3 4947 2 85 1 ROM H7A1 4947 2 86 1 ROM H7A2 4947 2 87 1 ROM H7A3 4947 2 88 1 ROM H8 4947 2 89 1 ROM H'8 4947 2 90 1 ROM N'1 4947 2 91 1 ROM N18 4947 2 92 1 ROM N4' 4947 2 93 1 ROM O11 4947 2 94 1 ROM O13 4947 2 95 1 ROM O15 4947 2 96 1 ROM O16 4947 2 97 1 ROM O'2 4947 2 98 1 ROM O2' 4947 2 99 1 ROM O23 4947 2 100 1 ROM O25 4947 2 101 1 ROM O3' 4947 2 102 1 ROM O'4 4947 2 103 1 ROM O5' 4947 2 104 1 ROM O'7 4947 2 105 1 ROM O9 4947 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 4947 _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 $C-1027_apoprotein . 1908 . . 'Streptomyces globisporus' 'Streptomyces globisporus' . . Eubacteria . Streptomyces globisporus C-1027 . . . . . . . . . . . . . . . . . . . . 4947 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 4947 _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 $C-1027_apoprotein . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4947 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ROM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ROM _Chem_comp.Entry_ID 4947 _Chem_comp.ID ROM _Chem_comp.Provenance PDB _Chem_comp.Name 'C-1027 AROMATIZED CHROMOPHORE' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ROM _Chem_comp.PDB_code ROM _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2001-02-01 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ROM _Chem_comp.Number_atoms_all 105 _Chem_comp.Number_atoms_nh 60 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 1 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C43 H45 Cl N3 O13' _Chem_comp.Formula_weight 847.283 _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 no _Chem_comp.Model_coordinates_db_code 1HZL _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_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 InChI=1S/C43H44ClN3O13/c1-19-39(52)46-33-25(15-22(54-6)16-30(33)56-19)40(53)57-31-18-55-32(49)17-28(45)21-13-27(44)36(29(48)14-21)58-38-23-10-9-20(31)12-24(23)26-8-7-11-43(26,38)60-41-35(51)34(50)37(47(4)5)42(2,3)59-41/h7-16,28,31,34-35,37-38,41,48,50-51H,1,17-18,45H2,2-6H3,(H,46,52)/p+1/t28-,31-,34-,35+,37-,38+,41-,43+/m0/s1 InChI InChI 1.03 4947 ROM SAWXMTQYIIZWNU-RGEBLUSTSA-O InChIKey InChI 1.03 4947 ROM O=C2C(\Oc1cc(OC)cc(c1N2)C(=O)OC6c8cc7C4=CC=CC4(OC3OC(C(N(C)C)C(O)C3O)(C)C)C(Oc5c(O)cc(cc5Cl)C([NH3+])CC(=O)OC6)c7cc8)=C SMILES ACDLabs 10.04 4947 ROM COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[CH]3COC(=O)C[CH]([NH3+])c4cc(O)c(O[CH]5c6ccc3cc6C7=CC=C[C]57O[CH]8OC(C)(C)[CH]([CH](O)[CH]8O)N(C)C)c(Cl)c4 SMILES CACTVS 3.341 4947 ROM CC1(C(C(C(C(O1)OC23C=CC=C2c4cc5ccc4C3Oc6c(cc(cc6Cl)C(CC(=O)OCC5OC(=O)c7cc(cc8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 4947 ROM COc1cc2OC(=C)C(=O)Nc2c(c1)C(=O)O[C@H]3COC(=O)C[C@H]([NH3+])c4cc(O)c(O[C@@H]5c6ccc3cc6C7=CC=C[C@]57O[C@@H]8OC(C)(C)[C@H]([C@@H](O)[C@H]8O)N(C)C)c(Cl)c4 SMILES_CANONICAL CACTVS 3.341 4947 ROM CC1([C@H]([C@H]([C@H]([C@@H](O1)O[C@]23C=CC=C2c4cc5ccc4[C@H]3Oc6c(cc(cc6Cl)[C@H](CC(=O)OC[C@@H]5OC(=O)c7cc(cc8c7NC(=O)C(=C)O8)OC)[NH3+])O)O)O)N(C)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4947 ROM 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 (6S,11R,18aR,18bR)-21-chloro-18a-{[4,6-dideoxy-4-(dimethylamino)-5-methyl-beta-D-allopyranosyl]oxy}-3-hydroxy-11-{[(7-methoxy-2-methylidene-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-5-yl)carbonyl]oxy}-8-oxo-7,8,10,11,18a,18b-hexahydro-6H-2,5-etheno-12,15-(metheno)pentaleno[1,2-b][1,9]dioxacyclohexadecin-6-aminium 'SYSTEMATIC NAME' ACDLabs 10.04 4947 ROM 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 C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . -6.815 . 7.812 . -5.145 . -3.311 -2.673 -2.778 38 . 4947 ROM C1' C1' C1' C1' . C . . S 0 . . . 1 no no . . . . -8.640 . 8.440 . -7.049 . -0.029 -3.540 -4.227 1 . 4947 ROM C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . -8.106 . 8.938 . -3.719 . -2.636 -2.936 -4.979 43 . 4947 ROM C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . -6.879 . 9.513 . -3.825 . -3.540 -1.942 -4.885 44 . 4947 ROM C12 C12 C12 C12 . C . . N 0 . . . 1 no no . . . . -6.135 . 8.835 . -4.711 . -3.979 -1.780 -3.513 39 . 4947 ROM C13 C13 C13 C13 . C . . R 0 . . . 1 no no . . . . -3.591 . 4.169 . -6.366 . -5.136 -3.660 1.894 42 . 4947 ROM C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . -2.658 . 3.766 . -5.222 . -6.628 -3.805 1.569 45 . 4947 ROM C15 C15 C15 C'10 . C . . N 0 . . . 1 yes no . . . . -2.417 . 6.321 . -9.648 . -2.266 0.002 3.085 19 . 4947 ROM C16 C16 C16 C16 . C . . N 0 . . . 1 no no . . . . -2.802 . 2.933 . -3.058 . -7.958 -5.392 0.372 47 . 4947 ROM C17 C17 C17 C17 . C . . N 0 . . . 1 no no . . . . -3.763 . 2.167 . -2.150 . -8.069 -6.870 0.055 48 . 4947 ROM C18 C18 C18 C18 . C . . S 0 . . . 1 no no . . . . -4.218 . 3.081 . -1.003 . -8.232 -7.123 -1.452 49 . 4947 ROM C19 C19 C19 C19 . C . . N 0 . . . 1 yes no . . . . -5.368 . 3.956 . -1.417 . -6.977 -6.788 -2.232 55 . 4947 ROM C1A C1A C1A C'12 . C . . N 0 . . . 1 no no . . . . -1.878 . 4.799 . -7.777 . -3.590 -2.092 2.745 22 . 4947 ROM C1B C1B C1B C'11 . C . . N 0 . . . 1 no no . . . . -4.910 . 7.386 . -12.707 . 1.200 2.182 2.721 27 . 4947 ROM C2 C2 C2 C2 . C . . N 0 . . . 1 yes no . . . . -6.364 . 6.473 . -5.293 . -3.532 -3.359 -1.530 33 . 4947 ROM C'2 C'2 C'2 C'2 . C . . N 0 . . . 1 no no . . . . -4.550 . 6.164 . -10.603 . 0.045 0.075 2.317 25 . 4947 ROM C2' C2' C2' C2' . C . . R 0 . . . 1 no no . . . . -9.477 . 7.805 . -8.137 . 1.378 -3.068 -3.859 2 . 4947 ROM C20 C20 C20 C20 . C . . N 0 . . . 1 yes no . . . . -6.648 . 3.450 . -1.453 . -5.840 -7.611 -2.191 50 . 4947 ROM C21 C21 C21 C21 . C . . N 0 . . . 1 yes no . . . . -7.685 . 4.252 . -1.862 . -4.662 -7.234 -2.840 51 . 4947 ROM C22 C22 C22 C22 . C . . N 0 . . . 1 yes no . . . . -7.494 . 5.555 . -2.243 . -4.603 -6.008 -3.499 52 . 4947 ROM C23 C23 C23 C23 . C . . N 0 . . . 1 yes no . . . . -6.221 . 6.081 . -2.206 . -5.744 -5.216 -3.618 53 . 4947 ROM C24 C24 C24 C24 . C . . N 0 . . . 1 yes no . . . . -5.154 . 5.285 . -1.795 . -6.921 -5.600 -2.976 54 . 4947 ROM C3 C3 C3 C3 . C . . N 0 . . . 1 yes no . . . . -5.181 . 6.055 . -5.831 . -4.198 -2.993 -0.376 32 . 4947 ROM C'3 C'3 C'3 C'3 . C . . N 0 . . . 1 no no . . . . -4.126 . 7.127 . -11.645 . 0.069 1.475 2.841 24 . 4947 ROM C3' C3' C3' C3' . C . . R 0 . . . 1 no no . . . . -8.755 . 8.007 . -9.456 . 2.427 -3.674 -4.793 3 . 4947 ROM C4 C4 C4 C4 . C . . N 0 . . . 1 yes no . . . . -4.902 . 4.686 . -5.846 . -4.287 -3.930 0.668 37 . 4947 ROM C4' C4' C4' C4' . C . . S 0 . . . 1 no no . . . . -8.557 . 9.529 . -9.686 . 2.261 -5.202 -4.825 4 . 4947 ROM C4B C4B C4B C4'A . C . . N 0 . . . 1 no no . . . . -6.819 . 8.850 . -11.271 . 4.594 -5.432 -5.347 14 . 4947 ROM C4D C4D C4D C4'B . C . . N 0 . . . 1 no no . . . . -8.775 . 9.997 . -12.047 . 3.083 -7.249 -5.778 13 . 4947 ROM C5 C5 C5 C5 . C . . N 0 . . . 1 yes no . . . . -5.854 . 3.797 . -5.317 . -3.652 -5.186 0.538 36 . 4947 ROM C'5 C'5 C'5 C'5 . C . . N 0 . . . 1 yes no . . . . -2.017 . 7.255 . -10.600 . -2.182 1.309 3.553 18 . 4947 ROM C5' C5' C5' C5' . C . . N 0 . . . 1 no no . . . . -7.880 . 10.174 . -8.440 . 0.796 -5.649 -5.116 5 . 4947 ROM C6 C6 C6 C6 . C . . N 0 . . . 1 yes no . . . . -7.045 . 4.286 . -4.781 . -2.991 -5.546 -0.638 35 . 4947 ROM C'6 C'6 C'6 C'6 . C . . N 0 . . . 1 yes no . . . . -0.701 . 7.681 . -10.643 . -3.287 1.907 4.160 17 . 4947 ROM C6B C6B C6B C6'A . C . . N 0 . . . 1 no no . . . . -6.420 . 9.728 . -8.345 . 0.337 -5.456 -6.572 12 . 4947 ROM C6D C6D C6D C6'B . C . . N 0 . . . 1 no no . . . . -7.900 . 11.693 . -8.621 . 0.624 -7.142 -4.773 10 . 4947 ROM C7 C7 C7 C7 . C . . N 0 . . . 1 yes no . . . . -7.263 . 5.638 . -4.785 . -2.984 -4.644 -1.688 34 . 4947 ROM C'7 C'7 C'7 C'7 . C . . N 0 . . . 1 yes no . . . . 0.220 . 7.177 . -9.740 . -4.475 1.188 4.296 16 . 4947 ROM C7X C7X C7X C'7A . C . . N 0 . . . 1 no no . . . . 1.932 . 8.111 . -8.569 . -5.402 3.111 5.346 30 . 4947 ROM C8 C8 C8 C8 . C . . R 0 . . . 1 no no . . . . -8.501 . 6.376 . -4.196 . -2.520 -4.898 -3.130 41 . 4947 ROM C'8 C'8 C'8 C'8 . C . . N 0 . . . 1 yes no . . . . -0.180 . 6.246 . -8.791 . -4.558 -0.123 3.826 15 . 4947 ROM C9 C9 C9 C9 . C . . R 0 . . . 1 no no . . . . -8.264 . 7.830 . -4.712 . -2.302 -3.436 -3.604 40 . 4947 ROM C'9 C'9 C'9 C'9 . C . . N 0 . . . 1 yes no . . . . -1.490 . 5.816 . -8.747 . -3.450 -0.695 3.228 20 . 4947 ROM CL21 CL21 CL21 CL21 . CL . . N 0 . . . 0 no no . . . . -9.285 . 3.597 . -1.898 . -3.525 -8.498 -3.095 59 . 4947 ROM H'1 H'1 H'1 H'1 . H . . N 0 . . . 1 no no . . . . -4.061 . 5.425 . -8.822 . -1.223 -1.540 2.140 81 . 4947 ROM H1' H1' H1' H1' . H . . N 0 . . . 1 no no . . . . -7.659 . 8.024 . -7.096 . -0.331 -3.154 -5.207 61 . 4947 ROM H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . -8.882 . 9.205 . -3.032 . -2.176 -3.275 -5.895 93 . 4947 ROM H11 H11 H11 H11 . H . . N 0 . . . 1 no no . . . . -6.556 . 10.380 . -3.293 . -3.952 -1.387 -5.713 94 . 4947 ROM H12 H12 H12 H12 . H . . N 0 . . . 1 no no . . . . -5.141 . 9.093 . -5.012 . -4.853 -1.221 -3.219 90 . 4947 ROM H13 H13 H13 H13 . H . . N 0 . . . 1 no no . . . . -3.771 . 3.312 . -7.000 . -4.861 -4.358 2.693 92 . 4947 ROM H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . -1.915 . 4.534 . -5.065 . -6.919 -3.114 0.768 96 . 4947 ROM H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . -2.174 . 2.829 . -5.455 . -7.226 -3.554 2.453 95 . 4947 ROM H171 H171 H171 1H17 . H . . N 0 . . . 0 no no . . . . -3.261 . 1.302 . -1.743 . -8.936 -7.245 0.612 98 . 4947 ROM H172 H172 H172 2H17 . H . . N 0 . . . 0 no no . . . . -4.624 . 1.849 . -2.721 . -7.187 -7.396 0.441 97 . 4947 ROM H18 H18 H18 H18 . H . . N 0 . . . 1 no no . . . . -3.401 . 3.694 . -0.685 . -9.073 -6.538 -1.842 99 . 4947 ROM H182 H182 H182 2H18 . H . . N 0 . . . 0 no no . . . . -4.153 . 2.456 . 0.984 . -9.150 -8.874 -0.795 103 . 4947 ROM H183 H183 H183 3H18 . H . . N 0 . . . 0 no no . . . . -4.273 . 1.181 . -0.132 . -9.310 -8.617 -2.426 102 . 4947 ROM H184 H184 H184 4H18 . H . . N 0 . . . 0 no no . . . . -5.630 . 2.141 . 0.211 . -7.864 -9.143 -1.807 104 . 4947 ROM H2' H2' H2' H2' . H . . N 0 . . . 1 no no . . . . -10.446 . 8.280 . -8.174 . 1.599 -3.360 -2.825 62 . 4947 ROM H20 H20 H20 H20 . H . . N 0 . . . 1 no no . . . . -6.831 . 2.430 . -1.162 . -5.850 -8.541 -1.629 100 . 4947 ROM H2'2 H2'2 H2'2 2H2' . H . . N 0 . . . 0 no no . . . . -10.564 . 6.245 . -7.741 . 1.564 -1.411 -4.847 65 . 4947 ROM H232 H232 H232 2H23 . H . . N 0 . . . 0 no no . . . . -5.986 . 7.951 . -1.799 . -6.586 -3.626 -4.308 105 . 4947 ROM H24 H24 H24 H24 . H . . N 0 . . . 1 no no . . . . -4.157 . 5.697 . -1.764 . -7.786 -4.944 -3.037 101 . 4947 ROM H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . -4.480 . 6.766 . -6.242 . -4.677 -2.021 -0.298 87 . 4947 ROM H3' H3' H3' H3' . H . . N 0 . . . 1 no no . . . . -9.345 . 7.593 . -10.260 . 3.431 -3.395 -4.453 63 . 4947 ROM H3'2 H3'2 H3'2 2H3' . H . . N 0 . . . 0 no no . . . . -7.490 . 6.672 . -10.085 . 1.608 -3.650 -6.550 66 . 4947 ROM H3A1 H3A1 H3A1 1H3A . H . . N 0 . . . 0 no no . . . . -4.886 . 8.351 . -13.180 . 1.258 3.201 3.088 82 . 4947 ROM H3A2 H3A2 H3A2 2H3A . H . . N 0 . . . 0 no no . . . . -5.569 . 6.632 . -13.093 . 2.077 1.749 2.253 83 . 4947 ROM H4' H4' H4' H4' . H . . N 0 . . . 1 no no . . . . -9.536 . 9.969 . -9.792 . 2.513 -5.559 -3.816 64 . 4947 ROM H4A1 H4A1 H4A1 1H4A . H . . N 0 . . . 0 no no . . . . -6.202 . 9.238 . -12.068 . 4.923 -4.548 -5.899 76 . 4947 ROM H4A2 H4A2 H4A2 2H4A . H . . N 0 . . . 0 no no . . . . -7.315 . 7.945 . -11.587 . 4.630 -5.211 -4.276 78 . 4947 ROM H4A3 H4A3 H4A3 3H4A . H . . N 0 . . . 0 no no . . . . -6.221 . 8.662 . -10.395 . 5.282 -6.255 -5.558 77 . 4947 ROM H4B1 H4B1 H4B1 1H4B . H . . N 0 . . . 0 no no . . . . -9.164 . 9.023 . -12.305 . 2.112 -7.535 -5.364 73 . 4947 ROM H4B2 H4B2 H4B2 2H4B . H . . N 0 . . . 0 no no . . . . -8.252 . 10.427 . -12.889 . 3.147 -7.611 -6.807 75 . 4947 ROM H4B3 H4B3 H4B3 3H4B . H . . N 0 . . . 0 no no . . . . -9.575 . 10.650 . -11.732 . 3.871 -7.726 -5.189 74 . 4947 ROM H5 H5 H5 H5 . H . . N 0 . . . 1 no no . . . . -5.665 . 2.734 . -5.334 . -3.715 -5.913 1.344 89 . 4947 ROM H6 H6 H6 H6 . H . . N 0 . . . 1 no no . . . . -7.780 . 3.612 . -4.369 . -2.554 -6.534 -0.740 88 . 4947 ROM H'6 H'6 H'6 H'6 . H . . N 0 . . . 1 no no . . . . -0.392 . 8.403 . -11.382 . -3.223 2.928 4.527 80 . 4947 ROM H6A1 H6A1 H6A1 1H6A . H . . N 0 . . . 0 no no . . . . -5.970 . 10.162 . -7.463 . 1.198 -5.317 -7.232 70 . 4947 ROM H6A2 H6A2 H6A2 2H6A . H . . N 0 . . . 0 no no . . . . -5.884 . 10.060 . -9.219 . -0.309 -4.577 -6.658 72 . 4947 ROM H6A3 H6A3 H6A3 3H6A . H . . N 0 . . . 0 no no . . . . -6.372 . 8.655 . -8.277 . -0.224 -6.330 -6.917 71 . 4947 ROM H6B1 H6B1 H6B1 1H6B . H . . N 0 . . . 0 no no . . . . -7.336 . 11.958 . -9.502 . -0.325 -7.311 -4.257 67 . 4947 ROM H6B2 H6B2 H6B2 2H6B . H . . N 0 . . . 0 no no . . . . -7.457 . 12.165 . -7.755 . 1.435 -7.483 -4.123 69 . 4947 ROM H6B3 H6B3 H6B3 3H6B . H . . N 0 . . . 0 no no . . . . -8.920 . 12.029 . -8.731 . 0.635 -7.749 -5.683 68 . 4947 ROM H7A1 H7A1 H7A1 1H7A . H . . N 0 . . . 0 no no . . . . 1.615 . 9.141 . -8.509 . -5.991 3.781 4.715 84 . 4947 ROM H7A2 H7A2 H7A2 2H7A . H . . N 0 . . . 0 no no . . . . 3.005 . 8.058 . -8.469 . -5.758 3.178 6.377 86 . 4947 ROM H7A3 H7A3 H7A3 3H7A . H . . N 0 . . . 0 no no . . . . 1.468 . 7.545 . -7.775 . -4.347 3.391 5.308 85 . 4947 ROM H8 H8 H8 H8 . H . . N 0 . . . 1 no no . . . . -9.403 . 5.986 . -4.621 . -1.573 -5.452 -3.120 91 . 4947 ROM H'8 H'8 H'8 H'8 . H . . N 0 . . . 1 no no . . . . 0.531 . 5.859 . -8.075 . -5.489 -0.675 3.937 79 . 4947 ROM N'1 N'1 N'1 N'1 . N . . N 0 . . . 1 no no . . . . -3.730 . 5.908 . -9.601 . -1.152 -0.585 2.478 26 . 4947 ROM N18 N18 N18 N18 . N . . N 1 . . . 1 no no . . . . -4.598 . 2.143 . 0.097 . -8.671 -8.544 -1.633 57 . 4947 ROM N4' N4' N4' N4' . N . . N 0 . . . 1 no no . . . . -7.835 . 9.847 . -10.942 . 3.235 -5.795 -5.742 9 . 4947 ROM O11 O11 O11 O'12 . O . . N 0 . . . 1 no no . . . . -1.298 . 3.753 . -7.563 . -2.659 -2.881 2.698 31 . 4947 ROM O13 O13 O13 O13 . O . . N 0 . . . 1 no no . . . . -2.965 . 5.173 . -7.145 . -4.875 -2.346 2.376 29 . 4947 ROM O15 O15 O15 O15 . O . . N 0 . . . 1 no no . . . . -3.403 . 3.607 . -4.022 . -6.905 -5.173 1.212 46 . 4947 ROM O16 O16 O16 O16 . O . . N 0 . . . 1 no no . . . . -1.601 . 2.903 . -2.882 . -8.722 -4.541 -0.062 60 . 4947 ROM O'2 O'2 O'2 O'2 . O . . N 0 . . . 1 no no . . . . -5.635 . 5.628 . -10.678 . 1.023 -0.444 1.783 28 . 4947 ROM O2' O2' O2' O2' . O . . N 0 . . . 1 no no . . . . -9.630 . 6.419 . -7.878 . 1.431 -1.647 -3.915 7 . 4947 ROM O23 O23 O23 O23 . O . . N 0 . . . 1 no no . . . . -6.002 . 7.393 . -2.580 . -5.735 -4.086 -4.380 58 . 4947 ROM O25 O25 O25 O25 . O . . N 0 . . . 1 no no . . . . -8.556 . 6.315 . -2.738 . -3.426 -5.570 -4.039 56 . 4947 ROM O3' O3' O3' O3' . O . . N 0 . . . 1 no no . . . . -7.502 . 7.343 . -9.400 . 2.272 -3.110 -6.094 8 . 4947 ROM O'4 O'4 O'4 O'4 . O . . N 0 . . . 1 no no . . . . -2.938 . 7.738 . -11.519 . -1.039 2.054 3.443 23 . 4947 ROM O5' O5' O5' O5' . O . . N 0 . . . 1 no no . . . . -8.566 . 9.828 . -7.252 . -0.109 -4.964 -4.230 6 . 4947 ROM O'7 O'7 O'7 O'7 . O . . N 0 . . . 1 no no . . . . 1.547 . 7.580 . -9.814 . -5.555 1.768 4.888 21 . 4947 ROM O9 O9 O9 O9 . O . . N 0 . . . 1 no no . . . . -9.202 . 8.199 . -5.761 . -0.974 -3.015 -3.290 11 . 4947 ROM 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 C1' C2' no N 1 . 4947 ROM 2 . SING C1' O5' no N 2 . 4947 ROM 3 . SING C1' O9 no N 3 . 4947 ROM 4 . SING C1' H1' no N 4 . 4947 ROM 5 . SING C2' C3' no N 5 . 4947 ROM 6 . SING C2' O2' no N 6 . 4947 ROM 7 . SING C2' H2' no N 7 . 4947 ROM 8 . SING C3' C4' no N 8 . 4947 ROM 9 . SING C3' O3' no N 9 . 4947 ROM 10 . SING C3' H3' no N 10 . 4947 ROM 11 . SING C4' C5' no N 11 . 4947 ROM 12 . SING C4' N4' no N 12 . 4947 ROM 13 . SING C4' H4' no N 13 . 4947 ROM 14 . SING C5' O5' no N 14 . 4947 ROM 15 . SING C5' C6D no N 15 . 4947 ROM 16 . SING C5' C6B no N 16 . 4947 ROM 17 . SING O2' H2'2 no N 17 . 4947 ROM 18 . SING O3' H3'2 no N 18 . 4947 ROM 19 . SING N4' C4D no N 19 . 4947 ROM 20 . SING N4' C4B no N 20 . 4947 ROM 21 . SING C6D H6B1 no N 21 . 4947 ROM 22 . SING C6D H6B3 no N 22 . 4947 ROM 23 . SING C6D H6B2 no N 23 . 4947 ROM 24 . SING O9 C9 no N 24 . 4947 ROM 25 . SING C6B H6A1 no N 25 . 4947 ROM 26 . SING C6B H6A3 no N 26 . 4947 ROM 27 . SING C6B H6A2 no N 27 . 4947 ROM 28 . SING C4D H4B1 no N 28 . 4947 ROM 29 . SING C4D H4B3 no N 29 . 4947 ROM 30 . SING C4D H4B2 no N 30 . 4947 ROM 31 . SING C4B H4A1 no N 31 . 4947 ROM 32 . SING C4B H4A3 no N 32 . 4947 ROM 33 . SING C4B H4A2 no N 33 . 4947 ROM 34 . DOUB C'8 C'7 yes N 34 . 4947 ROM 35 . SING C'8 C'9 yes N 35 . 4947 ROM 36 . SING C'8 H'8 no N 36 . 4947 ROM 37 . SING C'7 C'6 yes N 37 . 4947 ROM 38 . SING C'7 O'7 no N 38 . 4947 ROM 39 . DOUB C'6 C'5 yes N 39 . 4947 ROM 40 . SING C'6 H'6 no N 40 . 4947 ROM 41 . SING C'5 C15 yes N 41 . 4947 ROM 42 . SING C'5 O'4 no N 42 . 4947 ROM 43 . DOUB C15 C'9 yes N 43 . 4947 ROM 44 . SING C15 N'1 no N 44 . 4947 ROM 45 . SING C'9 C1A no N 45 . 4947 ROM 46 . SING O'7 C7X no N 46 . 4947 ROM 47 . SING C1A O13 no N 47 . 4947 ROM 48 . DOUB C1A O11 no N 48 . 4947 ROM 49 . SING O'4 C'3 no N 49 . 4947 ROM 50 . SING C'3 C'2 no N 50 . 4947 ROM 51 . DOUB C'3 C1B no N 51 . 4947 ROM 52 . SING C'2 N'1 no N 52 . 4947 ROM 53 . DOUB C'2 O'2 no N 53 . 4947 ROM 54 . SING N'1 H'1 no N 54 . 4947 ROM 55 . SING C1B H3A1 no N 55 . 4947 ROM 56 . SING C1B H3A2 no N 56 . 4947 ROM 57 . SING O13 C13 no N 57 . 4947 ROM 58 . SING C7X H7A1 no N 58 . 4947 ROM 59 . SING C7X H7A3 no N 59 . 4947 ROM 60 . SING C7X H7A2 no N 60 . 4947 ROM 61 . DOUB C3 C2 yes N 61 . 4947 ROM 62 . SING C3 C4 yes N 62 . 4947 ROM 63 . SING C3 H3 no N 63 . 4947 ROM 64 . SING C2 C7 yes N 64 . 4947 ROM 65 . SING C2 C1 no N 65 . 4947 ROM 66 . DOUB C7 C6 yes N 66 . 4947 ROM 67 . SING C7 C8 no N 67 . 4947 ROM 68 . SING C6 C5 yes N 68 . 4947 ROM 69 . SING C6 H6 no N 69 . 4947 ROM 70 . DOUB C5 C4 yes N 70 . 4947 ROM 71 . SING C5 H5 no N 71 . 4947 ROM 72 . SING C4 C13 no N 72 . 4947 ROM 73 . DOUB C1 C12 no N 73 . 4947 ROM 74 . SING C1 C9 no N 74 . 4947 ROM 75 . SING C12 C11 no N 75 . 4947 ROM 76 . SING C12 H12 no N 76 . 4947 ROM 77 . SING C9 C8 no N 77 . 4947 ROM 78 . SING C9 C10 no N 78 . 4947 ROM 79 . SING C8 O25 no N 79 . 4947 ROM 80 . SING C8 H8 no N 80 . 4947 ROM 81 . SING C13 C14 no N 81 . 4947 ROM 82 . SING C13 H13 no N 82 . 4947 ROM 83 . DOUB C10 C11 no N 83 . 4947 ROM 84 . SING C10 H10 no N 84 . 4947 ROM 85 . SING C11 H11 no N 85 . 4947 ROM 86 . SING C14 O15 no N 86 . 4947 ROM 87 . SING C14 H142 no N 87 . 4947 ROM 88 . SING C14 H141 no N 88 . 4947 ROM 89 . SING O15 C16 no N 89 . 4947 ROM 90 . SING C16 C17 no N 90 . 4947 ROM 91 . DOUB C16 O16 no N 91 . 4947 ROM 92 . SING C17 C18 no N 92 . 4947 ROM 93 . SING C17 H172 no N 93 . 4947 ROM 94 . SING C17 H171 no N 94 . 4947 ROM 95 . SING C18 C19 no N 95 . 4947 ROM 96 . SING C18 N18 no N 96 . 4947 ROM 97 . SING C18 H18 no N 97 . 4947 ROM 98 . DOUB C20 C21 yes N 98 . 4947 ROM 99 . SING C20 C19 yes N 99 . 4947 ROM 100 . SING C20 H20 no N 100 . 4947 ROM 101 . SING C21 C22 yes N 101 . 4947 ROM 102 . SING C21 CL21 no N 102 . 4947 ROM 103 . DOUB C22 C23 yes N 103 . 4947 ROM 104 . SING C22 O25 no N 104 . 4947 ROM 105 . SING C23 C24 yes N 105 . 4947 ROM 106 . SING C23 O23 no N 106 . 4947 ROM 107 . DOUB C24 C19 yes N 107 . 4947 ROM 108 . SING C24 H24 no N 108 . 4947 ROM 109 . SING N18 H183 no N 109 . 4947 ROM 110 . SING N18 H182 no N 110 . 4947 ROM 111 . SING N18 H184 no N 111 . 4947 ROM 112 . SING O23 H232 no N 112 . 4947 ROM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4947 _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 'C-1027 apoprotein' . . . 1 $C-1027_apoprotein . . . 8.3 8.6 mM . . . . 4947 1 2 'C-1027 aromatized chromophore' . . . 2 $entity_ROM . . . 8.3 8.6 mM . . . . 4947 1 stop_ save_ ####################### # Sample conditions # ####################### save_EX-cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode EX-cond_1 _Sample_condition_list.Entry_ID 4947 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.0 0.1 n/a 4947 1 temperature 303 1 K 4947 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 4947 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AM _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4947 _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 Bruker AM . 600 . . . 4947 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 4947 _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 COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4947 1 2 HOHAHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4947 1 3 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4947 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 4947 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4947 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name HOHAHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4947 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # 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 4947 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; Chemical shifts are expressed relative to DSS and measured with respect to the water resonance that has a chemical shift of 4.71ppm at 303K and pH5.0. ; 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 . . . . . . . . . . 4947 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 4947 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $EX-cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 COSY 1 $sample_1 . 4947 1 2 HOHAHA 1 $sample_1 . 4947 1 3 NOESY 1 $sample_1 . 4947 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 ALA HA H 1 4.41 0.01 . 1 . . . . . . . . 4947 1 2 . 1 1 1 1 ALA HB1 H 1 1.55 0.01 . 1 . . . . . . . . 4947 1 3 . 1 1 1 1 ALA HB2 H 1 1.55 0.01 . 1 . . . . . . . . 4947 1 4 . 1 1 1 1 ALA HB3 H 1 1.55 0.01 . 1 . . . . . . . . 4947 1 5 . 1 1 2 2 PRO HA H 1 4.79 0.01 . 1 . . . . . . . . 4947 1 6 . 1 1 2 2 PRO HB2 H 1 1.84 0.01 . 1 . . . . . . . . 4947 1 7 . 1 1 2 2 PRO HB3 H 1 1.95 0.01 . 1 . . . . . . . . 4947 1 8 . 1 1 2 2 PRO HG2 H 1 2.01 0.01 . 2 . . . . . . . . 4947 1 9 . 1 1 2 2 PRO HG3 H 1 2.13 0.01 . 2 . . . . . . . . 4947 1 10 . 1 1 2 2 PRO HD2 H 1 3.65 0.01 . 2 . . . . . . . . 4947 1 11 . 1 1 2 2 PRO HD3 H 1 3.77 0.01 . 2 . . . . . . . . 4947 1 12 . 1 1 3 3 ALA H H 1 9.01 0.01 . 1 . . . . . . . . 4947 1 13 . 1 1 3 3 ALA HA H 1 4.71 0.01 . 1 . . . . . . . . 4947 1 14 . 1 1 3 3 ALA HB1 H 1 1.30 0.01 . 1 . . . . . . . . 4947 1 15 . 1 1 3 3 ALA HB2 H 1 1.30 0.01 . 1 . . . . . . . . 4947 1 16 . 1 1 3 3 ALA HB3 H 1 1.30 0.01 . 1 . . . . . . . . 4947 1 17 . 1 1 4 4 PHE H H 1 8.22 0.01 . 1 . . . . . . . . 4947 1 18 . 1 1 4 4 PHE HA H 1 5.47 0.01 . 1 . . . . . . . . 4947 1 19 . 1 1 4 4 PHE HB2 H 1 2.94 0.01 . 1 . . . . . . . . 4947 1 20 . 1 1 4 4 PHE HB3 H 1 2.94 0.01 . 1 . . . . . . . . 4947 1 21 . 1 1 4 4 PHE HD1 H 1 6.92 0.01 . 1 . . . . . . . . 4947 1 22 . 1 1 4 4 PHE HD2 H 1 6.92 0.01 . 1 . . . . . . . . 4947 1 23 . 1 1 4 4 PHE HE1 H 1 6.89 0.01 . 1 . . . . . . . . 4947 1 24 . 1 1 4 4 PHE HE2 H 1 6.89 0.01 . 1 . . . . . . . . 4947 1 25 . 1 1 4 4 PHE HZ H 1 6.54 0.01 . 1 . . . . . . . . 4947 1 26 . 1 1 5 5 SER H H 1 8.99 0.01 . 1 . . . . . . . . 4947 1 27 . 1 1 5 5 SER HA H 1 4.54 0.01 . 1 . . . . . . . . 4947 1 28 . 1 1 5 5 SER HB2 H 1 3.60 0.01 . 1 . . . . . . . . 4947 1 29 . 1 1 5 5 SER HB3 H 1 3.60 0.01 . 1 . . . . . . . . 4947 1 30 . 1 1 6 6 VAL H H 1 7.86 0.01 . 1 . . . . . . . . 4947 1 31 . 1 1 6 6 VAL HA H 1 4.53 0.01 . 1 . . . . . . . . 4947 1 32 . 1 1 6 6 VAL HB H 1 1.53 0.01 . 1 . . . . . . . . 4947 1 33 . 1 1 6 6 VAL HG11 H 1 0.46 0.01 . 1 . . . . . . . . 4947 1 34 . 1 1 6 6 VAL HG12 H 1 0.46 0.01 . 1 . . . . . . . . 4947 1 35 . 1 1 6 6 VAL HG13 H 1 0.46 0.01 . 1 . . . . . . . . 4947 1 36 . 1 1 6 6 VAL HG21 H 1 0.60 0.01 . 1 . . . . . . . . 4947 1 37 . 1 1 6 6 VAL HG22 H 1 0.60 0.01 . 1 . . . . . . . . 4947 1 38 . 1 1 6 6 VAL HG23 H 1 0.60 0.01 . 1 . . . . . . . . 4947 1 39 . 1 1 7 7 SER H H 1 8.67 0.01 . 1 . . . . . . . . 4947 1 40 . 1 1 7 7 SER HA H 1 4.81 0.01 . 1 . . . . . . . . 4947 1 41 . 1 1 7 7 SER HB2 H 1 3.56 0.01 . 2 . . . . . . . . 4947 1 42 . 1 1 7 7 SER HB3 H 1 3.62 0.01 . 2 . . . . . . . . 4947 1 43 . 1 1 8 8 PRO HA H 1 4.84 0.01 . 1 . . . . . . . . 4947 1 44 . 1 1 8 8 PRO HB2 H 1 2.21 0.01 . 1 . . . . . . . . 4947 1 45 . 1 1 8 8 PRO HB3 H 1 2.50 0.01 . 1 . . . . . . . . 4947 1 46 . 1 1 8 8 PRO HG2 H 1 1.78 0.01 . 2 . . . . . . . . 4947 1 47 . 1 1 8 8 PRO HG3 H 1 1.95 0.01 . 2 . . . . . . . . 4947 1 48 . 1 1 8 8 PRO HD2 H 1 3.57 0.01 . 2 . . . . . . . . 4947 1 49 . 1 1 8 8 PRO HD3 H 1 3.69 0.01 . 2 . . . . . . . . 4947 1 50 . 1 1 9 9 ALA H H 1 8.13 0.01 . 1 . . . . . . . . 4947 1 51 . 1 1 9 9 ALA HA H 1 4.53 0.01 . 1 . . . . . . . . 4947 1 52 . 1 1 9 9 ALA HB1 H 1 1.38 0.01 . 1 . . . . . . . . 4947 1 53 . 1 1 9 9 ALA HB2 H 1 1.38 0.01 . 1 . . . . . . . . 4947 1 54 . 1 1 9 9 ALA HB3 H 1 1.38 0.01 . 1 . . . . . . . . 4947 1 55 . 1 1 10 10 SER H H 1 7.40 0.01 . 1 . . . . . . . . 4947 1 56 . 1 1 10 10 SER HA H 1 5.37 0.01 . 1 . . . . . . . . 4947 1 57 . 1 1 10 10 SER HB2 H 1 3.71 0.01 . 1 . . . . . . . . 4947 1 58 . 1 1 10 10 SER HB3 H 1 3.71 0.01 . 1 . . . . . . . . 4947 1 59 . 1 1 11 11 GLY H H 1 7.88 0.01 . 1 . . . . . . . . 4947 1 60 . 1 1 11 11 GLY HA2 H 1 3.71 0.01 . 2 . . . . . . . . 4947 1 61 . 1 1 11 11 GLY HA3 H 1 3.79 0.01 . 2 . . . . . . . . 4947 1 62 . 1 1 12 12 LEU H H 1 7.76 0.01 . 1 . . . . . . . . 4947 1 63 . 1 1 12 12 LEU HA H 1 4.29 0.01 . 1 . . . . . . . . 4947 1 64 . 1 1 12 12 LEU HB2 H 1 0.47 0.01 . 2 . . . . . . . . 4947 1 65 . 1 1 12 12 LEU HB3 H 1 0.60 0.01 . 2 . . . . . . . . 4947 1 66 . 1 1 12 12 LEU HG H 1 0.93 0.01 . 1 . . . . . . . . 4947 1 67 . 1 1 12 12 LEU HD11 H 1 0.18 0.01 . 1 . . . . . . . . 4947 1 68 . 1 1 12 12 LEU HD12 H 1 0.18 0.01 . 1 . . . . . . . . 4947 1 69 . 1 1 12 12 LEU HD13 H 1 0.18 0.01 . 1 . . . . . . . . 4947 1 70 . 1 1 12 12 LEU HD21 H 1 0.34 0.01 . 1 . . . . . . . . 4947 1 71 . 1 1 12 12 LEU HD22 H 1 0.34 0.01 . 1 . . . . . . . . 4947 1 72 . 1 1 12 12 LEU HD23 H 1 0.34 0.01 . 1 . . . . . . . . 4947 1 73 . 1 1 13 13 SER H H 1 8.55 0.01 . 1 . . . . . . . . 4947 1 74 . 1 1 13 13 SER HA H 1 4.98 0.01 . 1 . . . . . . . . 4947 1 75 . 1 1 13 13 SER HB2 H 1 3.81 0.01 . 2 . . . . . . . . 4947 1 76 . 1 1 13 13 SER HB3 H 1 3.92 0.01 . 2 . . . . . . . . 4947 1 77 . 1 1 14 14 ASP H H 1 9.15 0.01 . 1 . . . . . . . . 4947 1 78 . 1 1 14 14 ASP HA H 1 4.40 0.01 . 1 . . . . . . . . 4947 1 79 . 1 1 14 14 ASP HB2 H 1 2.70 0.01 . 1 . . . . . . . . 4947 1 80 . 1 1 14 14 ASP HB3 H 1 2.70 0.01 . 1 . . . . . . . . 4947 1 81 . 1 1 15 15 GLY H H 1 8.94 0.01 . 1 . . . . . . . . 4947 1 82 . 1 1 15 15 GLY HA2 H 1 3.45 0.01 . 1 . . . . . . . . 4947 1 83 . 1 1 15 15 GLY HA3 H 1 4.20 0.01 . 1 . . . . . . . . 4947 1 84 . 1 1 16 16 GLN H H 1 7.67 0.01 . 1 . . . . . . . . 4947 1 85 . 1 1 16 16 GLN HA H 1 4.16 0.01 . 1 . . . . . . . . 4947 1 86 . 1 1 16 16 GLN HB2 H 1 1.89 0.01 . 1 . . . . . . . . 4947 1 87 . 1 1 16 16 GLN HB3 H 1 1.89 0.01 . 1 . . . . . . . . 4947 1 88 . 1 1 16 16 GLN HG2 H 1 2.31 0.01 . 1 . . . . . . . . 4947 1 89 . 1 1 16 16 GLN HG3 H 1 2.31 0.01 . 1 . . . . . . . . 4947 1 90 . 1 1 16 16 GLN HE21 H 1 7.54 0.01 . 1 . . . . . . . . 4947 1 91 . 1 1 16 16 GLN HE22 H 1 6.79 0.01 . 1 . . . . . . . . 4947 1 92 . 1 1 17 17 SER H H 1 8.50 0.01 . 1 . . . . . . . . 4947 1 93 . 1 1 17 17 SER HA H 1 5.18 0.01 . 1 . . . . . . . . 4947 1 94 . 1 1 17 17 SER HB2 H 1 3.76 0.01 . 1 . . . . . . . . 4947 1 95 . 1 1 17 17 SER HB3 H 1 3.76 0.01 . 1 . . . . . . . . 4947 1 96 . 1 1 18 18 VAL H H 1 9.40 0.01 . 1 . . . . . . . . 4947 1 97 . 1 1 18 18 VAL HA H 1 4.75 0.01 . 1 . . . . . . . . 4947 1 98 . 1 1 18 18 VAL HB H 1 2.09 0.01 . 1 . . . . . . . . 4947 1 99 . 1 1 18 18 VAL HG11 H 1 0.85 0.01 . 1 . . . . . . . . 4947 1 100 . 1 1 18 18 VAL HG12 H 1 0.85 0.01 . 1 . . . . . . . . 4947 1 101 . 1 1 18 18 VAL HG13 H 1 0.85 0.01 . 1 . . . . . . . . 4947 1 102 . 1 1 18 18 VAL HG21 H 1 0.80 0.01 . 1 . . . . . . . . 4947 1 103 . 1 1 18 18 VAL HG22 H 1 0.80 0.01 . 1 . . . . . . . . 4947 1 104 . 1 1 18 18 VAL HG23 H 1 0.80 0.01 . 1 . . . . . . . . 4947 1 105 . 1 1 19 19 SER H H 1 8.42 0.01 . 1 . . . . . . . . 4947 1 106 . 1 1 19 19 SER HA H 1 4.65 0.01 . 1 . . . . . . . . 4947 1 107 . 1 1 19 19 SER HB2 H 1 3.82 0.01 . 1 . . . . . . . . 4947 1 108 . 1 1 19 19 SER HB3 H 1 3.82 0.01 . 1 . . . . . . . . 4947 1 109 . 1 1 20 20 VAL H H 1 8.99 0.01 . 1 . . . . . . . . 4947 1 110 . 1 1 20 20 VAL HA H 1 4.29 0.01 . 1 . . . . . . . . 4947 1 111 . 1 1 20 20 VAL HB H 1 0.33 0.01 . 1 . . . . . . . . 4947 1 112 . 1 1 20 20 VAL HG11 H 1 0.27 0.01 . 1 . . . . . . . . 4947 1 113 . 1 1 20 20 VAL HG12 H 1 0.27 0.01 . 1 . . . . . . . . 4947 1 114 . 1 1 20 20 VAL HG13 H 1 0.27 0.01 . 1 . . . . . . . . 4947 1 115 . 1 1 20 20 VAL HG21 H 1 0.40 0.01 . 1 . . . . . . . . 4947 1 116 . 1 1 20 20 VAL HG22 H 1 0.40 0.01 . 1 . . . . . . . . 4947 1 117 . 1 1 20 20 VAL HG23 H 1 0.40 0.01 . 1 . . . . . . . . 4947 1 118 . 1 1 21 21 SER H H 1 8.58 0.01 . 1 . . . . . . . . 4947 1 119 . 1 1 21 21 SER HA H 1 5.03 0.01 . 1 . . . . . . . . 4947 1 120 . 1 1 21 21 SER HB2 H 1 3.54 0.01 . 2 . . . . . . . . 4947 1 121 . 1 1 21 21 SER HB3 H 1 3.63 0.01 . 2 . . . . . . . . 4947 1 122 . 1 1 22 22 VAL H H 1 9.00 0.01 . 1 . . . . . . . . 4947 1 123 . 1 1 22 22 VAL HA H 1 5.17 0.01 . 1 . . . . . . . . 4947 1 124 . 1 1 22 22 VAL HB H 1 1.82 0.01 . 1 . . . . . . . . 4947 1 125 . 1 1 22 22 VAL HG11 H 1 0.78 0.01 . 2 . . . . . . . . 4947 1 126 . 1 1 22 22 VAL HG12 H 1 0.78 0.01 . 2 . . . . . . . . 4947 1 127 . 1 1 22 22 VAL HG13 H 1 0.78 0.01 . 2 . . . . . . . . 4947 1 128 . 1 1 22 22 VAL HG21 H 1 0.82 0.01 . 2 . . . . . . . . 4947 1 129 . 1 1 22 22 VAL HG22 H 1 0.82 0.01 . 2 . . . . . . . . 4947 1 130 . 1 1 22 22 VAL HG23 H 1 0.82 0.01 . 2 . . . . . . . . 4947 1 131 . 1 1 23 23 SER H H 1 8.94 0.01 . 1 . . . . . . . . 4947 1 132 . 1 1 23 23 SER HA H 1 4.89 0.01 . 1 . . . . . . . . 4947 1 133 . 1 1 23 23 SER HB2 H 1 3.86 0.01 . 1 . . . . . . . . 4947 1 134 . 1 1 23 23 SER HB3 H 1 3.86 0.01 . 1 . . . . . . . . 4947 1 135 . 1 1 24 24 GLY H H 1 9.28 0.01 . 1 . . . . . . . . 4947 1 136 . 1 1 24 24 GLY HA2 H 1 3.92 0.01 . 1 . . . . . . . . 4947 1 137 . 1 1 24 24 GLY HA3 H 1 3.92 0.01 . 1 . . . . . . . . 4947 1 138 . 1 1 25 25 ALA H H 1 8.37 0.01 . 1 . . . . . . . . 4947 1 139 . 1 1 25 25 ALA HA H 1 4.40 0.01 . 1 . . . . . . . . 4947 1 140 . 1 1 25 25 ALA HB1 H 1 1.22 0.01 . 1 . . . . . . . . 4947 1 141 . 1 1 25 25 ALA HB2 H 1 1.22 0.01 . 1 . . . . . . . . 4947 1 142 . 1 1 25 25 ALA HB3 H 1 1.22 0.01 . 1 . . . . . . . . 4947 1 143 . 1 1 26 26 ALA H H 1 7.63 0.01 . 1 . . . . . . . . 4947 1 144 . 1 1 26 26 ALA HA H 1 4.34 0.01 . 1 . . . . . . . . 4947 1 145 . 1 1 26 26 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 4947 1 146 . 1 1 26 26 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 4947 1 147 . 1 1 26 26 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 4947 1 148 . 1 1 27 27 ALA H H 1 8.61 0.01 . 1 . . . . . . . . 4947 1 149 . 1 1 27 27 ALA HA H 1 4.23 0.01 . 1 . . . . . . . . 4947 1 150 . 1 1 27 27 ALA HB1 H 1 1.35 0.01 . 1 . . . . . . . . 4947 1 151 . 1 1 27 27 ALA HB2 H 1 1.35 0.01 . 1 . . . . . . . . 4947 1 152 . 1 1 27 27 ALA HB3 H 1 1.35 0.01 . 1 . . . . . . . . 4947 1 153 . 1 1 28 28 GLY H H 1 7.43 0.01 . 1 . . . . . . . . 4947 1 154 . 1 1 28 28 GLY HA2 H 1 3.91 0.01 . 1 . . . . . . . . 4947 1 155 . 1 1 28 28 GLY HA3 H 1 3.70 0.01 . 1 . . . . . . . . 4947 1 156 . 1 1 29 29 GLU H H 1 7.39 0.01 . 1 . . . . . . . . 4947 1 157 . 1 1 29 29 GLU HA H 1 4.48 0.01 . 1 . . . . . . . . 4947 1 158 . 1 1 29 29 GLU HB2 H 1 1.45 0.01 . 1 . . . . . . . . 4947 1 159 . 1 1 29 29 GLU HB3 H 1 1.45 0.01 . 1 . . . . . . . . 4947 1 160 . 1 1 29 29 GLU HG2 H 1 1.88 0.01 . 2 . . . . . . . . 4947 1 161 . 1 1 29 29 GLU HG3 H 1 1.93 0.01 . 2 . . . . . . . . 4947 1 162 . 1 1 30 30 THR H H 1 8.35 0.01 . 1 . . . . . . . . 4947 1 163 . 1 1 30 30 THR HA H 1 4.67 0.01 . 1 . . . . . . . . 4947 1 164 . 1 1 30 30 THR HB H 1 3.64 0.01 . 1 . . . . . . . . 4947 1 165 . 1 1 30 30 THR HG21 H 1 0.71 0.01 . 1 . . . . . . . . 4947 1 166 . 1 1 30 30 THR HG22 H 1 0.71 0.01 . 1 . . . . . . . . 4947 1 167 . 1 1 30 30 THR HG23 H 1 0.71 0.01 . 1 . . . . . . . . 4947 1 168 . 1 1 31 31 TYR H H 1 8.76 0.01 . 1 . . . . . . . . 4947 1 169 . 1 1 31 31 TYR HA H 1 4.11 0.01 . 1 . . . . . . . . 4947 1 170 . 1 1 31 31 TYR HB2 H 1 0.95 0.01 . 2 . . . . . . . . 4947 1 171 . 1 1 31 31 TYR HB3 H 1 2.13 0.01 . 2 . . . . . . . . 4947 1 172 . 1 1 31 31 TYR HD1 H 1 6.53 0.01 . 1 . . . . . . . . 4947 1 173 . 1 1 31 31 TYR HD2 H 1 6.53 0.01 . 1 . . . . . . . . 4947 1 174 . 1 1 31 31 TYR HE1 H 1 6.87 0.01 . 1 . . . . . . . . 4947 1 175 . 1 1 31 31 TYR HE2 H 1 6.87 0.01 . 1 . . . . . . . . 4947 1 176 . 1 1 32 32 TYR H H 1 8.29 0.01 . 1 . . . . . . . . 4947 1 177 . 1 1 32 32 TYR HA H 1 5.16 0.01 . 1 . . . . . . . . 4947 1 178 . 1 1 32 32 TYR HB2 H 1 2.42 0.01 . 2 . . . . . . . . 4947 1 179 . 1 1 32 32 TYR HB3 H 1 3.15 0.01 . 2 . . . . . . . . 4947 1 180 . 1 1 32 32 TYR HD1 H 1 7.19 0.01 . 1 . . . . . . . . 4947 1 181 . 1 1 32 32 TYR HD2 H 1 7.19 0.01 . 1 . . . . . . . . 4947 1 182 . 1 1 32 32 TYR HE1 H 1 6.66 0.01 . 1 . . . . . . . . 4947 1 183 . 1 1 32 32 TYR HE2 H 1 6.66 0.01 . 1 . . . . . . . . 4947 1 184 . 1 1 33 33 ILE H H 1 9.38 0.01 . 1 . . . . . . . . 4947 1 185 . 1 1 33 33 ILE HA H 1 5.99 0.01 . 1 . . . . . . . . 4947 1 186 . 1 1 33 33 ILE HB H 1 1.89 0.01 . 1 . . . . . . . . 4947 1 187 . 1 1 33 33 ILE HG21 H 1 1.22 0.01 . 1 . . . . . . . . 4947 1 188 . 1 1 33 33 ILE HG22 H 1 1.22 0.01 . 1 . . . . . . . . 4947 1 189 . 1 1 33 33 ILE HG23 H 1 1.22 0.01 . 1 . . . . . . . . 4947 1 190 . 1 1 34 34 ALA H H 1 8.42 0.01 . 1 . . . . . . . . 4947 1 191 . 1 1 34 34 ALA HA H 1 4.74 0.01 . 1 . . . . . . . . 4947 1 192 . 1 1 34 34 ALA HB1 H 1 1.09 0.01 . 1 . . . . . . . . 4947 1 193 . 1 1 34 34 ALA HB2 H 1 1.09 0.01 . 1 . . . . . . . . 4947 1 194 . 1 1 34 34 ALA HB3 H 1 1.09 0.01 . 1 . . . . . . . . 4947 1 195 . 1 1 35 35 GLN H H 1 10.00 0.01 . 1 . . . . . . . . 4947 1 196 . 1 1 35 35 GLN HA H 1 5.36 0.01 . 1 . . . . . . . . 4947 1 197 . 1 1 35 35 GLN HB2 H 1 1.85 0.01 . 2 . . . . . . . . 4947 1 198 . 1 1 35 35 GLN HB3 H 1 2.01 0.01 . 2 . . . . . . . . 4947 1 199 . 1 1 35 35 GLN HG2 H 1 2.34 0.01 . 2 . . . . . . . . 4947 1 200 . 1 1 35 35 GLN HG3 H 1 2.63 0.01 . 2 . . . . . . . . 4947 1 201 . 1 1 35 35 GLN HE21 H 1 5.85 0.01 . 2 . . . . . . . . 4947 1 202 . 1 1 35 35 GLN HE22 H 1 9.37 0.01 . 2 . . . . . . . . 4947 1 203 . 1 1 36 36 CYS H H 1 8.92 0.01 . 1 . . . . . . . . 4947 1 204 . 1 1 36 36 CYS HA H 1 5.54 0.01 . 1 . . . . . . . . 4947 1 205 . 1 1 36 36 CYS HB2 H 1 2.75 0.01 . 2 . . . . . . . . 4947 1 206 . 1 1 36 36 CYS HB3 H 1 3.08 0.01 . 2 . . . . . . . . 4947 1 207 . 1 1 37 37 ALA H H 1 7.99 0.01 . 1 . . . . . . . . 4947 1 208 . 1 1 37 37 ALA HA H 1 4.85 0.01 . 1 . . . . . . . . 4947 1 209 . 1 1 37 37 ALA HB1 H 1 1.30 0.01 . 1 . . . . . . . . 4947 1 210 . 1 1 37 37 ALA HB2 H 1 1.30 0.01 . 1 . . . . . . . . 4947 1 211 . 1 1 37 37 ALA HB3 H 1 1.30 0.01 . 1 . . . . . . . . 4947 1 212 . 1 1 38 38 PRO HA H 1 5.06 0.01 . 1 . . . . . . . . 4947 1 213 . 1 1 38 38 PRO HB2 H 1 2.02 0.01 . 1 . . . . . . . . 4947 1 214 . 1 1 38 38 PRO HB3 H 1 2.07 0.01 . 1 . . . . . . . . 4947 1 215 . 1 1 38 38 PRO HG2 H 1 2.06 0.01 . 2 . . . . . . . . 4947 1 216 . 1 1 38 38 PRO HG3 H 1 2.35 0.01 . 2 . . . . . . . . 4947 1 217 . 1 1 38 38 PRO HD2 H 1 3.60 0.01 . 2 . . . . . . . . 4947 1 218 . 1 1 38 38 PRO HD3 H 1 3.82 0.01 . 2 . . . . . . . . 4947 1 219 . 1 1 39 39 VAL H H 1 9.01 0.01 . 1 . . . . . . . . 4947 1 220 . 1 1 39 39 VAL HA H 1 4.24 0.01 . 1 . . . . . . . . 4947 1 221 . 1 1 39 39 VAL HB H 1 1.82 0.01 . 1 . . . . . . . . 4947 1 222 . 1 1 39 39 VAL HG11 H 1 0.80 0.01 . 1 . . . . . . . . 4947 1 223 . 1 1 39 39 VAL HG12 H 1 0.80 0.01 . 1 . . . . . . . . 4947 1 224 . 1 1 39 39 VAL HG13 H 1 0.80 0.01 . 1 . . . . . . . . 4947 1 225 . 1 1 39 39 VAL HG21 H 1 0.80 0.01 . 1 . . . . . . . . 4947 1 226 . 1 1 39 39 VAL HG22 H 1 0.80 0.01 . 1 . . . . . . . . 4947 1 227 . 1 1 39 39 VAL HG23 H 1 0.80 0.01 . 1 . . . . . . . . 4947 1 228 . 1 1 40 40 GLY H H 1 9.04 0.01 . 1 . . . . . . . . 4947 1 229 . 1 1 40 40 GLY HA2 H 1 3.86 0.01 . 1 . . . . . . . . 4947 1 230 . 1 1 40 40 GLY HA3 H 1 3.86 0.01 . 1 . . . . . . . . 4947 1 231 . 1 1 41 41 GLY H H 1 8.63 0.01 . 1 . . . . . . . . 4947 1 232 . 1 1 41 41 GLY HA2 H 1 3.74 0.01 . 2 . . . . . . . . 4947 1 233 . 1 1 41 41 GLY HA3 H 1 4.10 0.01 . 2 . . . . . . . . 4947 1 234 . 1 1 42 42 GLN H H 1 7.72 0.01 . 1 . . . . . . . . 4947 1 235 . 1 1 42 42 GLN HA H 1 4.69 0.01 . 1 . . . . . . . . 4947 1 236 . 1 1 42 42 GLN HB2 H 1 1.97 0.01 . 1 . . . . . . . . 4947 1 237 . 1 1 42 42 GLN HB3 H 1 1.97 0.01 . 1 . . . . . . . . 4947 1 238 . 1 1 42 42 GLN HG2 H 1 2.25 0.01 . 2 . . . . . . . . 4947 1 239 . 1 1 42 42 GLN HG3 H 1 2.30 0.01 . 2 . . . . . . . . 4947 1 240 . 1 1 42 42 GLN HE21 H 1 6.81 0.01 . 2 . . . . . . . . 4947 1 241 . 1 1 42 42 GLN HE22 H 1 7.59 0.01 . 2 . . . . . . . . 4947 1 242 . 1 1 43 43 ASP H H 1 8.59 0.01 . 1 . . . . . . . . 4947 1 243 . 1 1 43 43 ASP HA H 1 4.88 0.01 . 1 . . . . . . . . 4947 1 244 . 1 1 43 43 ASP HB2 H 1 2.49 0.01 . 2 . . . . . . . . 4947 1 245 . 1 1 43 43 ASP HB3 H 1 2.59 0.01 . 2 . . . . . . . . 4947 1 246 . 1 1 44 44 ALA H H 1 8.98 0.01 . 1 . . . . . . . . 4947 1 247 . 1 1 44 44 ALA HA H 1 4.50 0.01 . 1 . . . . . . . . 4947 1 248 . 1 1 44 44 ALA HB1 H 1 1.30 0.01 . 1 . . . . . . . . 4947 1 249 . 1 1 44 44 ALA HB2 H 1 1.30 0.01 . 1 . . . . . . . . 4947 1 250 . 1 1 44 44 ALA HB3 H 1 1.30 0.01 . 1 . . . . . . . . 4947 1 251 . 1 1 45 45 CYS HA H 1 6.15 0.01 . 1 . . . . . . . . 4947 1 252 . 1 1 45 45 CYS HB2 H 1 2.79 0.01 . 2 . . . . . . . . 4947 1 253 . 1 1 45 45 CYS HB3 H 1 3.46 0.01 . 2 . . . . . . . . 4947 1 254 . 1 1 46 46 ASN H H 1 8.48 0.01 . 1 . . . . . . . . 4947 1 255 . 1 1 46 46 ASN HA H 1 4.95 0.01 . 1 . . . . . . . . 4947 1 256 . 1 1 46 46 ASN HB2 H 1 0.99 0.01 . 2 . . . . . . . . 4947 1 257 . 1 1 46 46 ASN HB3 H 1 2.99 0.01 . 2 . . . . . . . . 4947 1 258 . 1 1 47 47 PRO HA H 1 4.43 0.01 . 1 . . . . . . . . 4947 1 259 . 1 1 47 47 PRO HB2 H 1 2.08 0.01 . 1 . . . . . . . . 4947 1 260 . 1 1 47 47 PRO HB3 H 1 2.29 0.01 . 1 . . . . . . . . 4947 1 261 . 1 1 47 47 PRO HG2 H 1 2.17 0.01 . 1 . . . . . . . . 4947 1 262 . 1 1 47 47 PRO HG3 H 1 2.17 0.01 . 1 . . . . . . . . 4947 1 263 . 1 1 47 47 PRO HD2 H 1 4.43 0.01 . 1 . . . . . . . . 4947 1 264 . 1 1 47 47 PRO HD3 H 1 4.43 0.01 . 1 . . . . . . . . 4947 1 265 . 1 1 48 48 ALA H H 1 7.06 0.01 . 1 . . . . . . . . 4947 1 266 . 1 1 48 48 ALA HA H 1 4.20 0.01 . 1 . . . . . . . . 4947 1 267 . 1 1 48 48 ALA HB1 H 1 1.53 0.01 . 1 . . . . . . . . 4947 1 268 . 1 1 48 48 ALA HB2 H 1 1.53 0.01 . 1 . . . . . . . . 4947 1 269 . 1 1 48 48 ALA HB3 H 1 1.53 0.01 . 1 . . . . . . . . 4947 1 270 . 1 1 49 49 THR H H 1 6.45 0.01 . 1 . . . . . . . . 4947 1 271 . 1 1 49 49 THR HA H 1 4.23 0.01 . 1 . . . . . . . . 4947 1 272 . 1 1 49 49 THR HB H 1 3.97 0.01 . 1 . . . . . . . . 4947 1 273 . 1 1 49 49 THR HG1 H 1 6.20 0.01 . 1 . . . . . . . . 4947 1 274 . 1 1 49 49 THR HG21 H 1 0.95 0.01 . 1 . . . . . . . . 4947 1 275 . 1 1 49 49 THR HG22 H 1 0.95 0.01 . 1 . . . . . . . . 4947 1 276 . 1 1 49 49 THR HG23 H 1 0.95 0.01 . 1 . . . . . . . . 4947 1 277 . 1 1 50 50 ALA H H 1 7.68 0.01 . 1 . . . . . . . . 4947 1 278 . 1 1 50 50 ALA HA H 1 4.60 0.01 . 1 . . . . . . . . 4947 1 279 . 1 1 51 51 THR H H 1 8.78 0.01 . 1 . . . . . . . . 4947 1 280 . 1 1 51 51 THR HA H 1 4.78 0.01 . 1 . . . . . . . . 4947 1 281 . 1 1 51 51 THR HB H 1 4.12 0.01 . 1 . . . . . . . . 4947 1 282 . 1 1 51 51 THR HG21 H 1 1.23 0.01 . 1 . . . . . . . . 4947 1 283 . 1 1 51 51 THR HG22 H 1 1.23 0.01 . 1 . . . . . . . . 4947 1 284 . 1 1 51 51 THR HG23 H 1 1.23 0.01 . 1 . . . . . . . . 4947 1 285 . 1 1 52 52 SER H H 1 8.36 0.01 . 1 . . . . . . . . 4947 1 286 . 1 1 52 52 SER HA H 1 5.61 0.01 . 1 . . . . . . . . 4947 1 287 . 1 1 52 52 SER HB2 H 1 3.49 0.01 . 2 . . . . . . . . 4947 1 288 . 1 1 52 52 SER HB3 H 1 3.72 0.01 . 2 . . . . . . . . 4947 1 289 . 1 1 53 53 PHE H H 1 8.68 0.01 . 1 . . . . . . . . 4947 1 290 . 1 1 53 53 PHE HA H 1 4.80 0.01 . 1 . . . . . . . . 4947 1 291 . 1 1 53 53 PHE HB2 H 1 2.26 0.01 . 2 . . . . . . . . 4947 1 292 . 1 1 53 53 PHE HB3 H 1 2.61 0.01 . 2 . . . . . . . . 4947 1 293 . 1 1 53 53 PHE HD1 H 1 6.61 0.01 . 1 . . . . . . . . 4947 1 294 . 1 1 53 53 PHE HD2 H 1 6.61 0.01 . 1 . . . . . . . . 4947 1 295 . 1 1 53 53 PHE HE1 H 1 6.75 0.01 . 1 . . . . . . . . 4947 1 296 . 1 1 53 53 PHE HE2 H 1 6.75 0.01 . 1 . . . . . . . . 4947 1 297 . 1 1 53 53 PHE HZ H 1 6.56 0.01 . 1 . . . . . . . . 4947 1 298 . 1 1 54 54 THR H H 1 8.56 0.01 . 1 . . . . . . . . 4947 1 299 . 1 1 54 54 THR HA H 1 5.48 0.01 . 1 . . . . . . . . 4947 1 300 . 1 1 54 54 THR HB H 1 3.82 0.01 . 1 . . . . . . . . 4947 1 301 . 1 1 54 54 THR HG21 H 1 1.09 0.01 . 1 . . . . . . . . 4947 1 302 . 1 1 54 54 THR HG22 H 1 1.09 0.01 . 1 . . . . . . . . 4947 1 303 . 1 1 54 54 THR HG23 H 1 1.09 0.01 . 1 . . . . . . . . 4947 1 304 . 1 1 55 55 THR H H 1 8.89 0.01 . 1 . . . . . . . . 4947 1 305 . 1 1 55 55 THR HA H 1 4.59 0.01 . 1 . . . . . . . . 4947 1 306 . 1 1 55 55 THR HB H 1 4.46 0.01 . 1 . . . . . . . . 4947 1 307 . 1 1 55 55 THR HG1 H 1 6.22 0.01 . 1 . . . . . . . . 4947 1 308 . 1 1 55 55 THR HG21 H 1 1.19 0.01 . 1 . . . . . . . . 4947 1 309 . 1 1 55 55 THR HG22 H 1 1.19 0.01 . 1 . . . . . . . . 4947 1 310 . 1 1 55 55 THR HG23 H 1 1.19 0.01 . 1 . . . . . . . . 4947 1 311 . 1 1 56 56 ASP H H 1 9.04 0.01 . 1 . . . . . . . . 4947 1 312 . 1 1 56 56 ASP HA H 1 4.70 0.01 . 1 . . . . . . . . 4947 1 313 . 1 1 56 56 ASP HB2 H 1 2.97 0.01 . 2 . . . . . . . . 4947 1 314 . 1 1 56 56 ASP HB3 H 1 3.51 0.01 . 2 . . . . . . . . 4947 1 315 . 1 1 57 57 ALA H H 1 8.28 0.01 . 1 . . . . . . . . 4947 1 316 . 1 1 57 57 ALA HA H 1 4.23 0.01 . 1 . . . . . . . . 4947 1 317 . 1 1 57 57 ALA HB1 H 1 1.50 0.01 . 1 . . . . . . . . 4947 1 318 . 1 1 57 57 ALA HB2 H 1 1.50 0.01 . 1 . . . . . . . . 4947 1 319 . 1 1 57 57 ALA HB3 H 1 1.50 0.01 . 1 . . . . . . . . 4947 1 320 . 1 1 58 58 SER H H 1 8.72 0.01 . 1 . . . . . . . . 4947 1 321 . 1 1 58 58 SER HA H 1 4.71 0.01 . 1 . . . . . . . . 4947 1 322 . 1 1 58 58 SER HB2 H 1 3.94 0.01 . 2 . . . . . . . . 4947 1 323 . 1 1 58 58 SER HB3 H 1 4.07 0.01 . 2 . . . . . . . . 4947 1 324 . 1 1 59 59 GLY H H 1 8.39 0.01 . 1 . . . . . . . . 4947 1 325 . 1 1 59 59 GLY HA2 H 1 4.23 0.01 . 1 . . . . . . . . 4947 1 326 . 1 1 59 59 GLY HA3 H 1 3.34 0.01 . 1 . . . . . . . . 4947 1 327 . 1 1 60 60 ALA H H 1 7.99 0.01 . 1 . . . . . . . . 4947 1 328 . 1 1 60 60 ALA HA H 1 5.27 0.01 . 1 . . . . . . . . 4947 1 329 . 1 1 60 60 ALA HB1 H 1 1.51 0.01 . 1 . . . . . . . . 4947 1 330 . 1 1 60 60 ALA HB2 H 1 1.51 0.01 . 1 . . . . . . . . 4947 1 331 . 1 1 60 60 ALA HB3 H 1 1.51 0.01 . 1 . . . . . . . . 4947 1 332 . 1 1 61 61 ALA H H 1 8.66 0.01 . 1 . . . . . . . . 4947 1 333 . 1 1 61 61 ALA HA H 1 4.75 0.01 . 1 . . . . . . . . 4947 1 334 . 1 1 61 61 ALA HB1 H 1 1.47 0.01 . 1 . . . . . . . . 4947 1 335 . 1 1 61 61 ALA HB2 H 1 1.47 0.01 . 1 . . . . . . . . 4947 1 336 . 1 1 61 61 ALA HB3 H 1 1.47 0.01 . 1 . . . . . . . . 4947 1 337 . 1 1 62 62 SER H H 1 8.61 0.01 . 1 . . . . . . . . 4947 1 338 . 1 1 62 62 SER HA H 1 5.32 0.01 . 1 . . . . . . . . 4947 1 339 . 1 1 62 62 SER HB2 H 1 3.79 0.01 . 1 . . . . . . . . 4947 1 340 . 1 1 62 62 SER HB3 H 1 3.79 0.01 . 1 . . . . . . . . 4947 1 341 . 1 1 63 63 PHE H H 1 8.20 0.01 . 1 . . . . . . . . 4947 1 342 . 1 1 63 63 PHE HA H 1 4.98 0.01 . 1 . . . . . . . . 4947 1 343 . 1 1 63 63 PHE HB2 H 1 3.25 0.01 . 2 . . . . . . . . 4947 1 344 . 1 1 63 63 PHE HB3 H 1 3.45 0.01 . 2 . . . . . . . . 4947 1 345 . 1 1 63 63 PHE HD1 H 1 6.90 0.01 . 1 . . . . . . . . 4947 1 346 . 1 1 63 63 PHE HD2 H 1 6.90 0.01 . 1 . . . . . . . . 4947 1 347 . 1 1 63 63 PHE HE1 H 1 6.20 0.01 . 1 . . . . . . . . 4947 1 348 . 1 1 63 63 PHE HE2 H 1 6.20 0.01 . 1 . . . . . . . . 4947 1 349 . 1 1 63 63 PHE HZ H 1 6.20 0.01 . 1 . . . . . . . . 4947 1 350 . 1 1 64 64 SER H H 1 8.69 0.01 . 1 . . . . . . . . 4947 1 351 . 1 1 64 64 SER HA H 1 5.63 0.01 . 1 . . . . . . . . 4947 1 352 . 1 1 64 64 SER HB2 H 1 3.78 0.01 . 2 . . . . . . . . 4947 1 353 . 1 1 64 64 SER HB3 H 1 3.84 0.01 . 2 . . . . . . . . 4947 1 354 . 1 1 65 65 PHE H H 1 9.05 0.01 . 1 . . . . . . . . 4947 1 355 . 1 1 65 65 PHE HA H 1 4.60 0.01 . 1 . . . . . . . . 4947 1 356 . 1 1 65 65 PHE HB2 H 1 2.68 0.01 . 2 . . . . . . . . 4947 1 357 . 1 1 65 65 PHE HB3 H 1 2.77 0.01 . 2 . . . . . . . . 4947 1 358 . 1 1 65 65 PHE HD1 H 1 6.97 0.01 . 1 . . . . . . . . 4947 1 359 . 1 1 65 65 PHE HD2 H 1 6.97 0.01 . 1 . . . . . . . . 4947 1 360 . 1 1 65 65 PHE HE1 H 1 7.28 0.01 . 1 . . . . . . . . 4947 1 361 . 1 1 65 65 PHE HE2 H 1 7.28 0.01 . 1 . . . . . . . . 4947 1 362 . 1 1 65 65 PHE HZ H 1 7.14 0.01 . 1 . . . . . . . . 4947 1 363 . 1 1 66 66 VAL H H 1 8.02 0.01 . 1 . . . . . . . . 4947 1 364 . 1 1 66 66 VAL HA H 1 4.43 0.01 . 1 . . . . . . . . 4947 1 365 . 1 1 66 66 VAL HB H 1 1.70 0.01 . 1 . . . . . . . . 4947 1 366 . 1 1 66 66 VAL HG11 H 1 0.64 0.01 . 1 . . . . . . . . 4947 1 367 . 1 1 66 66 VAL HG12 H 1 0.64 0.01 . 1 . . . . . . . . 4947 1 368 . 1 1 66 66 VAL HG13 H 1 0.64 0.01 . 1 . . . . . . . . 4947 1 369 . 1 1 66 66 VAL HG21 H 1 0.82 0.01 . 1 . . . . . . . . 4947 1 370 . 1 1 66 66 VAL HG22 H 1 0.82 0.01 . 1 . . . . . . . . 4947 1 371 . 1 1 66 66 VAL HG23 H 1 0.82 0.01 . 1 . . . . . . . . 4947 1 372 . 1 1 67 67 VAL H H 1 8.53 0.01 . 1 . . . . . . . . 4947 1 373 . 1 1 67 67 VAL HA H 1 4.60 0.01 . 1 . . . . . . . . 4947 1 374 . 1 1 67 67 VAL HB H 1 2.24 0.01 . 1 . . . . . . . . 4947 1 375 . 1 1 67 67 VAL HG11 H 1 1.08 0.01 . 1 . . . . . . . . 4947 1 376 . 1 1 67 67 VAL HG12 H 1 1.08 0.01 . 1 . . . . . . . . 4947 1 377 . 1 1 67 67 VAL HG13 H 1 1.08 0.01 . 1 . . . . . . . . 4947 1 378 . 1 1 67 67 VAL HG21 H 1 1.23 0.01 . 1 . . . . . . . . 4947 1 379 . 1 1 67 67 VAL HG22 H 1 1.23 0.01 . 1 . . . . . . . . 4947 1 380 . 1 1 67 67 VAL HG23 H 1 1.23 0.01 . 1 . . . . . . . . 4947 1 381 . 1 1 68 68 ARG H H 1 8.73 0.01 . 1 . . . . . . . . 4947 1 382 . 1 1 68 68 ARG HA H 1 5.09 0.01 . 1 . . . . . . . . 4947 1 383 . 1 1 68 68 ARG HB2 H 1 1.50 0.01 . 2 . . . . . . . . 4947 1 384 . 1 1 68 68 ARG HB3 H 1 2.16 0.01 . 2 . . . . . . . . 4947 1 385 . 1 1 68 68 ARG HG2 H 1 1.44 0.01 . 2 . . . . . . . . 4947 1 386 . 1 1 68 68 ARG HG3 H 1 1.86 0.01 . 2 . . . . . . . . 4947 1 387 . 1 1 68 68 ARG HD2 H 1 3.20 0.01 . 2 . . . . . . . . 4947 1 388 . 1 1 68 68 ARG HD3 H 1 3.31 0.01 . 2 . . . . . . . . 4947 1 389 . 1 1 68 68 ARG HE H 1 8.28 0.01 . 1 . . . . . . . . 4947 1 390 . 1 1 69 69 LYS H H 1 9.86 0.01 . 1 . . . . . . . . 4947 1 391 . 1 1 69 69 LYS HA H 1 2.29 0.01 . 1 . . . . . . . . 4947 1 392 . 1 1 69 69 LYS HB2 H 1 1.18 0.01 . 2 . . . . . . . . 4947 1 393 . 1 1 69 69 LYS HB3 H 1 1.64 0.01 . 2 . . . . . . . . 4947 1 394 . 1 1 69 69 LYS HG2 H 1 0.68 0.01 . 2 . . . . . . . . 4947 1 395 . 1 1 69 69 LYS HG3 H 1 1.25 0.01 . 2 . . . . . . . . 4947 1 396 . 1 1 69 69 LYS HD2 H 1 1.60 0.01 . 1 . . . . . . . . 4947 1 397 . 1 1 69 69 LYS HD3 H 1 1.60 0.01 . 1 . . . . . . . . 4947 1 398 . 1 1 69 69 LYS HE2 H 1 2.89 0.01 . 1 . . . . . . . . 4947 1 399 . 1 1 69 69 LYS HE3 H 1 2.89 0.01 . 1 . . . . . . . . 4947 1 400 . 1 1 70 70 SER H H 1 7.19 0.01 . 1 . . . . . . . . 4947 1 401 . 1 1 70 70 SER HA H 1 5.25 0.01 . 1 . . . . . . . . 4947 1 402 . 1 1 70 70 SER HB2 H 1 3.63 0.01 . 2 . . . . . . . . 4947 1 403 . 1 1 70 70 SER HB3 H 1 3.72 0.01 . 2 . . . . . . . . 4947 1 404 . 1 1 71 71 TYR H H 1 8.24 0.01 . 1 . . . . . . . . 4947 1 405 . 1 1 71 71 TYR HA H 1 4.82 0.01 . 1 . . . . . . . . 4947 1 406 . 1 1 71 71 TYR HB2 H 1 2.80 0.01 . 2 . . . . . . . . 4947 1 407 . 1 1 71 71 TYR HB3 H 1 3.01 0.01 . 2 . . . . . . . . 4947 1 408 . 1 1 71 71 TYR HD1 H 1 6.46 0.01 . 1 . . . . . . . . 4947 1 409 . 1 1 71 71 TYR HD2 H 1 6.46 0.01 . 1 . . . . . . . . 4947 1 410 . 1 1 71 71 TYR HE1 H 1 6.46 0.01 . 1 . . . . . . . . 4947 1 411 . 1 1 71 71 TYR HE2 H 1 6.46 0.01 . 1 . . . . . . . . 4947 1 412 . 1 1 71 71 TYR HH H 1 7.73 0.01 . 1 . . . . . . . . 4947 1 413 . 1 1 72 72 THR H H 1 8.77 0.01 . 1 . . . . . . . . 4947 1 414 . 1 1 72 72 THR HA H 1 4.28 0.01 . 1 . . . . . . . . 4947 1 415 . 1 1 72 72 THR HB H 1 4.15 0.01 . 1 . . . . . . . . 4947 1 416 . 1 1 72 72 THR HG21 H 1 1.21 0.01 . 1 . . . . . . . . 4947 1 417 . 1 1 72 72 THR HG22 H 1 1.21 0.01 . 1 . . . . . . . . 4947 1 418 . 1 1 72 72 THR HG23 H 1 1.21 0.01 . 1 . . . . . . . . 4947 1 419 . 1 1 73 73 GLY H H 1 9.19 0.01 . 1 . . . . . . . . 4947 1 420 . 1 1 73 73 GLY HA2 H 1 5.03 0.01 . 1 . . . . . . . . 4947 1 421 . 1 1 73 73 GLY HA3 H 1 3.34 0.01 . 1 . . . . . . . . 4947 1 422 . 1 1 74 74 SER H H 1 9.29 0.01 . 1 . . . . . . . . 4947 1 423 . 1 1 74 74 SER HA H 1 5.46 0.01 . 1 . . . . . . . . 4947 1 424 . 1 1 74 74 SER HB2 H 1 3.55 0.01 . 2 . . . . . . . . 4947 1 425 . 1 1 74 74 SER HB3 H 1 3.76 0.01 . 2 . . . . . . . . 4947 1 426 . 1 1 75 75 THR H H 1 9.62 0.01 . 1 . . . . . . . . 4947 1 427 . 1 1 75 75 THR HA H 1 5.71 0.01 . 1 . . . . . . . . 4947 1 428 . 1 1 75 75 THR HB H 1 4.95 0.01 . 1 . . . . . . . . 4947 1 429 . 1 1 75 75 THR HG21 H 1 1.38 0.01 . 1 . . . . . . . . 4947 1 430 . 1 1 75 75 THR HG22 H 1 1.38 0.01 . 1 . . . . . . . . 4947 1 431 . 1 1 75 75 THR HG23 H 1 1.38 0.01 . 1 . . . . . . . . 4947 1 432 . 1 1 76 76 PRO HA H 1 4.16 0.01 . 1 . . . . . . . . 4947 1 433 . 1 1 76 76 PRO HB2 H 1 2.18 0.01 . 2 . . . . . . . . 4947 1 434 . 1 1 76 76 PRO HB3 H 1 2.42 0.01 . 2 . . . . . . . . 4947 1 435 . 1 1 76 76 PRO HG2 H 1 1.96 0.01 . 2 . . . . . . . . 4947 1 436 . 1 1 76 76 PRO HG3 H 1 2.09 0.01 . 2 . . . . . . . . 4947 1 437 . 1 1 76 76 PRO HD2 H 1 4.11 0.01 . 1 . . . . . . . . 4947 1 438 . 1 1 76 76 PRO HD3 H 1 4.11 0.01 . 1 . . . . . . . . 4947 1 439 . 1 1 77 77 GLU H H 1 7.84 0.01 . 1 . . . . . . . . 4947 1 440 . 1 1 77 77 GLU HA H 1 4.24 0.01 . 1 . . . . . . . . 4947 1 441 . 1 1 78 78 GLY H H 1 8.47 0.01 . 1 . . . . . . . . 4947 1 442 . 1 1 78 78 GLY HA2 H 1 3.69 0.01 . 2 . . . . . . . . 4947 1 443 . 1 1 78 78 GLY HA3 H 1 4.38 0.01 . 2 . . . . . . . . 4947 1 444 . 1 1 79 79 THR H H 1 7.84 0.01 . 1 . . . . . . . . 4947 1 445 . 1 1 79 79 THR HA H 1 4.61 0.01 . 1 . . . . . . . . 4947 1 446 . 1 1 79 79 THR HB H 1 4.23 0.01 . 1 . . . . . . . . 4947 1 447 . 1 1 79 79 THR HG21 H 1 1.29 0.01 . 1 . . . . . . . . 4947 1 448 . 1 1 79 79 THR HG22 H 1 1.29 0.01 . 1 . . . . . . . . 4947 1 449 . 1 1 79 79 THR HG23 H 1 1.29 0.01 . 1 . . . . . . . . 4947 1 450 . 1 1 80 80 PRO HA H 1 4.62 0.01 . 1 . . . . . . . . 4947 1 451 . 1 1 80 80 PRO HB2 H 1 1.94 0.01 . 1 . . . . . . . . 4947 1 452 . 1 1 80 80 PRO HB3 H 1 2.36 0.01 . 1 . . . . . . . . 4947 1 453 . 1 1 80 80 PRO HG2 H 1 2.02 0.01 . 2 . . . . . . . . 4947 1 454 . 1 1 80 80 PRO HG3 H 1 2.18 0.01 . 2 . . . . . . . . 4947 1 455 . 1 1 80 80 PRO HD2 H 1 3.81 0.01 . 2 . . . . . . . . 4947 1 456 . 1 1 80 80 PRO HD3 H 1 4.20 0.01 . 2 . . . . . . . . 4947 1 457 . 1 1 81 81 VAL H H 1 8.49 0.01 . 1 . . . . . . . . 4947 1 458 . 1 1 81 81 VAL HA H 1 4.26 0.01 . 1 . . . . . . . . 4947 1 459 . 1 1 81 81 VAL HB H 1 1.69 0.01 . 1 . . . . . . . . 4947 1 460 . 1 1 81 81 VAL HG11 H 1 0.84 0.01 . 1 . . . . . . . . 4947 1 461 . 1 1 81 81 VAL HG12 H 1 0.84 0.01 . 1 . . . . . . . . 4947 1 462 . 1 1 81 81 VAL HG13 H 1 0.84 0.01 . 1 . . . . . . . . 4947 1 463 . 1 1 81 81 VAL HG21 H 1 0.91 0.01 . 1 . . . . . . . . 4947 1 464 . 1 1 81 81 VAL HG22 H 1 0.91 0.01 . 1 . . . . . . . . 4947 1 465 . 1 1 81 81 VAL HG23 H 1 0.91 0.01 . 1 . . . . . . . . 4947 1 466 . 1 1 82 82 GLY H H 1 7.60 0.01 . 1 . . . . . . . . 4947 1 467 . 1 1 82 82 GLY HA2 H 1 3.89 0.01 . 1 . . . . . . . . 4947 1 468 . 1 1 82 82 GLY HA3 H 1 4.46 0.01 . 1 . . . . . . . . 4947 1 469 . 1 1 83 83 SER H H 1 8.56 0.01 . 1 . . . . . . . . 4947 1 470 . 1 1 83 83 SER HA H 1 4.38 0.01 . 1 . . . . . . . . 4947 1 471 . 1 1 83 83 SER HB2 H 1 3.70 0.01 . 1 . . . . . . . . 4947 1 472 . 1 1 83 83 SER HB3 H 1 3.70 0.01 . 1 . . . . . . . . 4947 1 473 . 1 1 84 84 VAL H H 1 8.71 0.01 . 1 . . . . . . . . 4947 1 474 . 1 1 84 84 VAL HA H 1 3.67 0.01 . 1 . . . . . . . . 4947 1 475 . 1 1 84 84 VAL HB H 1 0.37 0.01 . 1 . . . . . . . . 4947 1 476 . 1 1 84 84 VAL HG11 H 1 0.42 0.01 . 1 . . . . . . . . 4947 1 477 . 1 1 84 84 VAL HG12 H 1 0.42 0.01 . 1 . . . . . . . . 4947 1 478 . 1 1 84 84 VAL HG13 H 1 0.42 0.01 . 1 . . . . . . . . 4947 1 479 . 1 1 84 84 VAL HG21 H 1 0.50 0.01 . 1 . . . . . . . . 4947 1 480 . 1 1 84 84 VAL HG22 H 1 0.50 0.01 . 1 . . . . . . . . 4947 1 481 . 1 1 84 84 VAL HG23 H 1 0.50 0.01 . 1 . . . . . . . . 4947 1 482 . 1 1 85 85 ASP H H 1 8.27 0.01 . 1 . . . . . . . . 4947 1 483 . 1 1 85 85 ASP HA H 1 4.83 0.01 . 1 . . . . . . . . 4947 1 484 . 1 1 85 85 ASP HB2 H 1 2.39 0.01 . 2 . . . . . . . . 4947 1 485 . 1 1 85 85 ASP HB3 H 1 2.90 0.01 . 2 . . . . . . . . 4947 1 486 . 1 1 86 86 CYS H H 1 9.43 0.01 . 1 . . . . . . . . 4947 1 487 . 1 1 86 86 CYS HA H 1 4.82 0.01 . 1 . . . . . . . . 4947 1 488 . 1 1 86 86 CYS HB2 H 1 2.40 0.01 . 2 . . . . . . . . 4947 1 489 . 1 1 86 86 CYS HB3 H 1 3.78 0.01 . 2 . . . . . . . . 4947 1 490 . 1 1 87 87 ALA H H 1 8.94 0.01 . 1 . . . . . . . . 4947 1 491 . 1 1 87 87 ALA HA H 1 4.56 0.01 . 1 . . . . . . . . 4947 1 492 . 1 1 87 87 ALA HB1 H 1 1.50 0.01 . 1 . . . . . . . . 4947 1 493 . 1 1 87 87 ALA HB2 H 1 1.50 0.01 . 1 . . . . . . . . 4947 1 494 . 1 1 87 87 ALA HB3 H 1 1.50 0.01 . 1 . . . . . . . . 4947 1 495 . 1 1 88 88 THR H H 1 7.63 0.01 . 1 . . . . . . . . 4947 1 496 . 1 1 88 88 THR HA H 1 4.52 0.01 . 1 . . . . . . . . 4947 1 497 . 1 1 88 88 THR HB H 1 4.28 0.01 . 1 . . . . . . . . 4947 1 498 . 1 1 88 88 THR HG21 H 1 1.15 0.01 . 1 . . . . . . . . 4947 1 499 . 1 1 88 88 THR HG22 H 1 1.15 0.01 . 1 . . . . . . . . 4947 1 500 . 1 1 88 88 THR HG23 H 1 1.15 0.01 . 1 . . . . . . . . 4947 1 501 . 1 1 89 89 ALA H H 1 8.50 0.01 . 1 . . . . . . . . 4947 1 502 . 1 1 89 89 ALA HA H 1 4.53 0.01 . 1 . . . . . . . . 4947 1 503 . 1 1 89 89 ALA HB1 H 1 1.24 0.01 . 1 . . . . . . . . 4947 1 504 . 1 1 89 89 ALA HB2 H 1 1.24 0.01 . 1 . . . . . . . . 4947 1 505 . 1 1 89 89 ALA HB3 H 1 1.24 0.01 . 1 . . . . . . . . 4947 1 506 . 1 1 90 90 ALA H H 1 8.35 0.01 . 1 . . . . . . . . 4947 1 507 . 1 1 90 90 ALA HA H 1 4.79 0.01 . 1 . . . . . . . . 4947 1 508 . 1 1 90 90 ALA HB1 H 1 1.37 0.01 . 1 . . . . . . . . 4947 1 509 . 1 1 90 90 ALA HB2 H 1 1.37 0.01 . 1 . . . . . . . . 4947 1 510 . 1 1 90 90 ALA HB3 H 1 1.37 0.01 . 1 . . . . . . . . 4947 1 511 . 1 1 91 91 CYS H H 1 9.10 0.01 . 1 . . . . . . . . 4947 1 512 . 1 1 91 91 CYS HA H 1 5.17 0.01 . 1 . . . . . . . . 4947 1 513 . 1 1 91 91 CYS HB2 H 1 3.24 0.01 . 2 . . . . . . . . 4947 1 514 . 1 1 91 91 CYS HB3 H 1 4.04 0.01 . 2 . . . . . . . . 4947 1 515 . 1 1 92 92 ASN H H 1 9.91 0.01 . 1 . . . . . . . . 4947 1 516 . 1 1 92 92 ASN HA H 1 5.45 0.01 . 1 . . . . . . . . 4947 1 517 . 1 1 92 92 ASN HB2 H 1 2.34 0.01 . 2 . . . . . . . . 4947 1 518 . 1 1 92 92 ASN HB3 H 1 2.65 0.01 . 2 . . . . . . . . 4947 1 519 . 1 1 93 93 LEU H H 1 8.43 0.01 . 1 . . . . . . . . 4947 1 520 . 1 1 93 93 LEU HA H 1 5.14 0.01 . 1 . . . . . . . . 4947 1 521 . 1 1 93 93 LEU HG H 1 1.43 0.01 . 1 . . . . . . . . 4947 1 522 . 1 1 93 93 LEU HD11 H 1 0.42 0.01 . 1 . . . . . . . . 4947 1 523 . 1 1 93 93 LEU HD12 H 1 0.42 0.01 . 1 . . . . . . . . 4947 1 524 . 1 1 93 93 LEU HD13 H 1 0.42 0.01 . 1 . . . . . . . . 4947 1 525 . 1 1 93 93 LEU HD21 H 1 0.26 0.01 . 1 . . . . . . . . 4947 1 526 . 1 1 93 93 LEU HD22 H 1 0.26 0.01 . 1 . . . . . . . . 4947 1 527 . 1 1 93 93 LEU HD23 H 1 0.26 0.01 . 1 . . . . . . . . 4947 1 528 . 1 1 94 94 GLY H H 1 8.75 0.01 . 1 . . . . . . . . 4947 1 529 . 1 1 94 94 GLY HA2 H 1 5.27 0.01 . 1 . . . . . . . . 4947 1 530 . 1 1 94 94 GLY HA3 H 1 3.58 0.01 . 1 . . . . . . . . 4947 1 531 . 1 1 95 95 ALA H H 1 6.89 0.01 . 1 . . . . . . . . 4947 1 532 . 1 1 95 95 ALA HB1 H 1 0.99 0.01 . 1 . . . . . . . . 4947 1 533 . 1 1 95 95 ALA HB2 H 1 0.99 0.01 . 1 . . . . . . . . 4947 1 534 . 1 1 95 95 ALA HB3 H 1 0.99 0.01 . 1 . . . . . . . . 4947 1 535 . 1 1 96 96 GLY HA2 H 1 4.45 0.01 . 1 . . . . . . . . 4947 1 536 . 1 1 96 96 GLY HA3 H 1 4.45 0.01 . 1 . . . . . . . . 4947 1 537 . 1 1 97 97 ASN H H 1 8.71 0.01 . 1 . . . . . . . . 4947 1 538 . 1 1 97 97 ASN HA H 1 4.99 0.01 . 1 . . . . . . . . 4947 1 539 . 1 1 97 97 ASN HB2 H 1 3.31 0.01 . 2 . . . . . . . . 4947 1 540 . 1 1 97 97 ASN HB3 H 1 3.64 0.01 . 2 . . . . . . . . 4947 1 541 . 1 1 97 97 ASN HD21 H 1 6.22 0.01 . 2 . . . . . . . . 4947 1 542 . 1 1 97 97 ASN HD22 H 1 6.79 0.01 . 2 . . . . . . . . 4947 1 543 . 1 1 98 98 SER H H 1 8.65 0.01 . 1 . . . . . . . . 4947 1 544 . 1 1 98 98 SER HA H 1 4.32 0.01 . 1 . . . . . . . . 4947 1 545 . 1 1 98 98 SER HB2 H 1 3.99 0.01 . 1 . . . . . . . . 4947 1 546 . 1 1 98 98 SER HB3 H 1 3.99 0.01 . 1 . . . . . . . . 4947 1 547 . 1 1 99 99 GLY H H 1 8.05 0.01 . 1 . . . . . . . . 4947 1 548 . 1 1 99 99 GLY HA2 H 1 3.74 0.01 . 2 . . . . . . . . 4947 1 549 . 1 1 99 99 GLY HA3 H 1 4.34 0.01 . 2 . . . . . . . . 4947 1 550 . 1 1 100 100 LEU H H 1 7.80 0.01 . 1 . . . . . . . . 4947 1 551 . 1 1 100 100 LEU HA H 1 4.54 0.01 . 1 . . . . . . . . 4947 1 552 . 1 1 100 100 LEU HB2 H 1 1.74 0.01 . 2 . . . . . . . . 4947 1 553 . 1 1 100 100 LEU HB3 H 1 1.91 0.01 . 2 . . . . . . . . 4947 1 554 . 1 1 100 100 LEU HG H 1 1.39 0.01 . 1 . . . . . . . . 4947 1 555 . 1 1 100 100 LEU HD11 H 1 0.91 0.01 . 1 . . . . . . . . 4947 1 556 . 1 1 100 100 LEU HD12 H 1 0.91 0.01 . 1 . . . . . . . . 4947 1 557 . 1 1 100 100 LEU HD13 H 1 0.91 0.01 . 1 . . . . . . . . 4947 1 558 . 1 1 100 100 LEU HD21 H 1 1.02 0.01 . 1 . . . . . . . . 4947 1 559 . 1 1 100 100 LEU HD22 H 1 1.02 0.01 . 1 . . . . . . . . 4947 1 560 . 1 1 100 100 LEU HD23 H 1 1.02 0.01 . 1 . . . . . . . . 4947 1 561 . 1 1 101 101 ASP H H 1 8.73 0.01 . 1 . . . . . . . . 4947 1 562 . 1 1 101 101 ASP HA H 1 5.17 0.01 . 1 . . . . . . . . 4947 1 563 . 1 1 101 101 ASP HB2 H 1 2.69 0.01 . 2 . . . . . . . . 4947 1 564 . 1 1 101 101 ASP HB3 H 1 2.88 0.01 . 2 . . . . . . . . 4947 1 565 . 1 1 102 102 LEU H H 1 8.58 0.01 . 1 . . . . . . . . 4947 1 566 . 1 1 102 102 LEU HA H 1 4.23 0.01 . 1 . . . . . . . . 4947 1 567 . 1 1 102 102 LEU HG H 1 1.37 0.01 . 1 . . . . . . . . 4947 1 568 . 1 1 102 102 LEU HD11 H 1 0.25 0.01 . 1 . . . . . . . . 4947 1 569 . 1 1 102 102 LEU HD12 H 1 0.25 0.01 . 1 . . . . . . . . 4947 1 570 . 1 1 102 102 LEU HD13 H 1 0.25 0.01 . 1 . . . . . . . . 4947 1 571 . 1 1 102 102 LEU HD21 H 1 0.57 0.01 . 1 . . . . . . . . 4947 1 572 . 1 1 102 102 LEU HD22 H 1 0.57 0.01 . 1 . . . . . . . . 4947 1 573 . 1 1 102 102 LEU HD23 H 1 0.57 0.01 . 1 . . . . . . . . 4947 1 574 . 1 1 103 103 GLY H H 1 8.58 0.01 . 1 . . . . . . . . 4947 1 575 . 1 1 103 103 GLY HA2 H 1 3.71 0.01 . 2 . . . . . . . . 4947 1 576 . 1 1 103 103 GLY HA3 H 1 4.42 0.01 . 2 . . . . . . . . 4947 1 577 . 1 1 104 104 HIS H H 1 8.17 0.01 . 1 . . . . . . . . 4947 1 578 . 1 1 104 104 HIS HA H 1 6.08 0.01 . 1 . . . . . . . . 4947 1 579 . 1 1 104 104 HIS HB2 H 1 2.88 0.01 . 2 . . . . . . . . 4947 1 580 . 1 1 104 104 HIS HB3 H 1 3.18 0.01 . 2 . . . . . . . . 4947 1 581 . 1 1 105 105 VAL H H 1 8.98 0.01 . 1 . . . . . . . . 4947 1 582 . 1 1 105 105 VAL HA H 1 4.18 0.01 . 1 . . . . . . . . 4947 1 583 . 1 1 105 105 VAL HB H 1 1.47 0.01 . 1 . . . . . . . . 4947 1 584 . 1 1 105 105 VAL HG11 H 1 0.81 0.01 . 1 . . . . . . . . 4947 1 585 . 1 1 105 105 VAL HG12 H 1 0.81 0.01 . 1 . . . . . . . . 4947 1 586 . 1 1 105 105 VAL HG13 H 1 0.81 0.01 . 1 . . . . . . . . 4947 1 587 . 1 1 105 105 VAL HG21 H 1 0.32 0.01 . 1 . . . . . . . . 4947 1 588 . 1 1 105 105 VAL HG22 H 1 0.32 0.01 . 1 . . . . . . . . 4947 1 589 . 1 1 105 105 VAL HG23 H 1 0.32 0.01 . 1 . . . . . . . . 4947 1 590 . 1 1 106 106 ALA H H 1 8.54 0.01 . 1 . . . . . . . . 4947 1 591 . 1 1 106 106 ALA HA H 1 4.29 0.01 . 1 . . . . . . . . 4947 1 592 . 1 1 106 106 ALA HB1 H 1 1.48 0.01 . 1 . . . . . . . . 4947 1 593 . 1 1 106 106 ALA HB2 H 1 1.48 0.01 . 1 . . . . . . . . 4947 1 594 . 1 1 106 106 ALA HB3 H 1 1.48 0.01 . 1 . . . . . . . . 4947 1 595 . 1 1 107 107 LEU H H 1 8.00 0.01 . 1 . . . . . . . . 4947 1 596 . 1 1 107 107 LEU HA H 1 5.20 0.01 . 1 . . . . . . . . 4947 1 597 . 1 1 107 107 LEU HB2 H 1 1.07 0.01 . 2 . . . . . . . . 4947 1 598 . 1 1 107 107 LEU HB3 H 1 1.55 0.01 . 2 . . . . . . . . 4947 1 599 . 1 1 107 107 LEU HG H 1 1.74 0.01 . 1 . . . . . . . . 4947 1 600 . 1 1 107 107 LEU HD11 H 1 0.82 0.01 . 1 . . . . . . . . 4947 1 601 . 1 1 107 107 LEU HD12 H 1 0.82 0.01 . 1 . . . . . . . . 4947 1 602 . 1 1 107 107 LEU HD13 H 1 0.82 0.01 . 1 . . . . . . . . 4947 1 603 . 1 1 107 107 LEU HD21 H 1 0.69 0.01 . 1 . . . . . . . . 4947 1 604 . 1 1 107 107 LEU HD22 H 1 0.69 0.01 . 1 . . . . . . . . 4947 1 605 . 1 1 107 107 LEU HD23 H 1 0.69 0.01 . 1 . . . . . . . . 4947 1 606 . 1 1 108 108 THR H H 1 8.19 0.01 . 1 . . . . . . . . 4947 1 607 . 1 1 108 108 THR HA H 1 4.90 0.01 . 1 . . . . . . . . 4947 1 608 . 1 1 108 108 THR HB H 1 4.11 0.01 . 1 . . . . . . . . 4947 1 609 . 1 1 108 108 THR HG21 H 1 1.32 0.01 . 1 . . . . . . . . 4947 1 610 . 1 1 108 108 THR HG22 H 1 1.32 0.01 . 1 . . . . . . . . 4947 1 611 . 1 1 108 108 THR HG23 H 1 1.32 0.01 . 1 . . . . . . . . 4947 1 612 . 1 1 109 109 PHE H H 1 9.23 0.01 . 1 . . . . . . . . 4947 1 613 . 1 1 109 109 PHE HA H 1 4.52 0.01 . 1 . . . . . . . . 4947 1 614 . 1 1 109 109 PHE HB2 H 1 2.69 0.01 . 2 . . . . . . . . 4947 1 615 . 1 1 109 109 PHE HB3 H 1 3.07 0.01 . 2 . . . . . . . . 4947 1 616 . 1 1 109 109 PHE HD1 H 1 6.98 0.01 . 1 . . . . . . . . 4947 1 617 . 1 1 109 109 PHE HD2 H 1 6.98 0.01 . 1 . . . . . . . . 4947 1 618 . 1 1 109 109 PHE HE1 H 1 6.89 0.01 . 1 . . . . . . . . 4947 1 619 . 1 1 109 109 PHE HE2 H 1 6.89 0.01 . 1 . . . . . . . . 4947 1 620 . 1 1 109 109 PHE HZ H 1 6.82 0.01 . 1 . . . . . . . . 4947 1 621 . 1 1 110 110 GLY H H 1 8.69 0.01 . 1 . . . . . . . . 4947 1 622 . 1 1 110 110 GLY HA2 H 1 3.91 0.01 . 1 . . . . . . . . 4947 1 623 . 1 1 110 110 GLY HA3 H 1 3.91 0.01 . 1 . . . . . . . . 4947 1 stop_ save_