data_6348 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6348 _Entry.Title ; 13C, 15N solid state NMR chemical shift assignments for the intrinsic transmembrane light-harvesting 2 protein complex ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-10-12 _Entry.Accession_date 2004-10-12 _Entry.Last_release_date 2005-06-02 _Entry.Original_release_date 2005-06-02 _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 SOLID-STATE _Entry.Details ; The LH2 complex is an intrinsic transmembrane protein complex, consisting of nine identical units. Each subunit consist of an alpha- and a beta subunit. Three bacteriochlorophylls and 2 carotenoids are embedded in the protein and are important for the function of the protein, i.e. light-harvesting. The protein has been assigned sequence specifically by solid state NMR in combination with pattern labeling. ; _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 Adriaan 'van Gammeren' . J. . 6348 2 Frans Hulsbergen . B. . 6348 3 Johan Hollander . G. . 6348 4 Huub 'de Groot' . J.M. . 6348 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6348 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 310 6348 '15N chemical shifts' 81 6348 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 . . 2005-06-02 2004-10-12 original author . 6348 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6348 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15754054 _Citation.Full_citation . _Citation.Title ; Residual backbone and side-chain 13C and 15N resonance assignments of the intrinsic transmembrane light-harvesting 2 protein complex by solid state Magic Angle Spinning NMR spectroscopy ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 31 _Citation.Journal_issue 4 _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 279 _Citation.Page_last 293 _Citation.Year 2005 _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 Adriaan 'van Gammeren' . J. . 6348 1 2 Frans Hulsbergen . B. . 6348 1 3 Johan Hollander . G. . 6348 1 4 Huub 'de Groot' . J.M. . 6348 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'transmembrane protein NMR assignment' 6348 1 'solid state NMR' 6348 1 'light-harvesting complex' 6348 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_molecular_system_LH2 _Assembly.Sf_category assembly _Assembly.Sf_framecode molecular_system_LH2 _Assembly.Entry_ID 6348 _Assembly.ID 1 _Assembly.Name 'light-harvesting 2 protein complex' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; The light-harvesting complex consist of 9 monomeric units. Each unit consists of 2 different subunits. ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID multimer 6348 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 'Chain 1, Alpha-subunit' 1 $Alpha-subunit . . . native . . 1 . . 6348 1 2 'Chain 1, Beta-subunit' 2 $Beta-subunit . . . native . . 2 . . 6348 1 3 'Chain 2, Alpha-subunit' 1 $Alpha-subunit . . . native . . 1 . . 6348 1 4 'Chain 2, Beta-subunit' 2 $Beta-subunit . . . native . . 2 . . 6348 1 5 'Chain 3, Alpha-subunit' 1 $Alpha-subunit . . . native . . 1 . . 6348 1 6 'Chain 3, Beta-subunit' 2 $Beta-subunit . . . native . . 2 . . 6348 1 7 'Chain 4, Alpha-subunit' 1 $Alpha-subunit . . . native . . 1 . . 6348 1 8 'Chain 4, Beta-subunit' 2 $Beta-subunit . . . native . . 2 . . 6348 1 9 'Chain 5, Alpha-subunit' 1 $Alpha-subunit . . . native . . 1 . . 6348 1 10 'Chain 5, Beta-subunit' 2 $Beta-subunit . . . native . . 2 . . 6348 1 11 'Chain 6, Alpha-subunit' 1 $Alpha-subunit . . . native . . 1 . . 6348 1 12 'Chain 6, Beta-subunit' 2 $Beta-subunit . . . native . . 2 . . 6348 1 13 'Chain 7, Alpha-subunit' 1 $Alpha-subunit . . . native . . 1 . . 6348 1 14 'Chain 7, Beta-subunit' 2 $Beta-subunit . . . native . . 2 . . 6348 1 15 'Chain 8, Alpha-subunit' 1 $Alpha-subunit . . . native . . 1 . . 6348 1 16 'Chain 8, Beta-subunit' 2 $Beta-subunit . . . native . . 2 . . 6348 1 17 'Chain 9, Alpha-subunit' 1 $Alpha-subunit . . . native . . 1 . . 6348 1 18 'Chain 9, Beta-subunit' 2 $Beta-subunit . . . native . . 2 . . 6348 1 19 'bacteriochlorophylls A, 1' 4 $BCL . . . native . . . . . 6348 1 20 'bacteriochlorophylls A, 2' 4 $BCL . . . native . . . . . 6348 1 21 'bacteriochlorophylls A, 3' 4 $BCL . . . native . . . . . 6348 1 22 'rhodopin glucoside, 1' 3 $RG1 . . . native . . . . . 6348 1 23 'rhodopin glucoside, 2' 3 $RG1 . . . native . . . . . 6348 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1KZU . . . . . 'X-ray structrure' 6348 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'light-harvesting 2 protein complex' system 6348 1 'light-harvesting 2 protein complex' abbreviation 6348 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID light-harvesting 6348 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Alpha-subunit _Entity.Sf_category entity _Entity.Sf_framecode Alpha-subunit _Entity.Entry_ID 6348 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name alpha-subunit _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 ; MNQGKIWTVVNPAIGIPALL GSVTVIAILVHLAILSHTTW FPAYWQGGVKKAA ; _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 53 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The Alpha-subunit consist of 53 residues.' _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 PDB 1KZU . "Integral Membrane Peripheral Light Harvesting Complex From Rhodopseudomonas Acidophila Strain 10050" . . . . . 100.00 41 100.00 100.00 1.08e-19 . . . . 6348 1 2 no PDB 1NKZ . "Crystal Structure Of Lh2 B800-850 From Rps. Acidophila At 2.0 Angstrom Resolution" . . . . . 100.00 41 100.00 100.00 1.08e-19 . . . . 6348 1 3 no PDB 2FKW . "Structure Of Lh2 From Rps. Acidophila Crystallized In Lipidic Mesophases" . . . . . 100.00 41 100.00 100.00 1.08e-19 . . . . 6348 1 4 no EMBL CAB52385 . "LH2beta5 [Rhodoblastus acidophilus]" . . . . . 100.00 42 97.56 97.56 4.61e-19 . . . . 6348 1 5 no EMBL CAB52387 . "LH2beta6 [Rhodoblastus acidophilus]" . . . . . 100.00 42 100.00 100.00 9.22e-20 . . . . 6348 1 6 no EMBL CAB52389 . "LH2beta7 [Rhodoblastus acidophilus]" . . . . . 100.00 46 100.00 100.00 1.01e-19 . . . . 6348 1 7 no PRF 1404442B . "B800-850 antenna peptide beta" . . . . . 100.00 41 100.00 100.00 1.08e-19 . . . . 6348 1 8 no SP P26790 . "RecName: Full=Light-harvesting protein B-800/850 beta chain; AltName: Full=Antenna pigment protein beta chain [Rhodoblastus aci" . . . . . 100.00 41 100.00 100.00 1.08e-19 . . . . 6348 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID alpha-subunit common 6348 1 LH2 variant 6348 1 LH2 abbreviation 6348 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 . MET . 6348 1 2 . ASN . 6348 1 3 . GLN . 6348 1 4 . GLY . 6348 1 5 . LYS . 6348 1 6 . ILE . 6348 1 7 . TRP . 6348 1 8 . THR . 6348 1 9 . VAL . 6348 1 10 . VAL . 6348 1 11 . ASN . 6348 1 12 . PRO . 6348 1 13 . ALA . 6348 1 14 . ILE . 6348 1 15 . GLY . 6348 1 16 . ILE . 6348 1 17 . PRO . 6348 1 18 . ALA . 6348 1 19 . LEU . 6348 1 20 . LEU . 6348 1 21 . GLY . 6348 1 22 . SER . 6348 1 23 . VAL . 6348 1 24 . THR . 6348 1 25 . VAL . 6348 1 26 . ILE . 6348 1 27 . ALA . 6348 1 28 . ILE . 6348 1 29 . LEU . 6348 1 30 . VAL . 6348 1 31 . HIS . 6348 1 32 . LEU . 6348 1 33 . ALA . 6348 1 34 . ILE . 6348 1 35 . LEU . 6348 1 36 . SER . 6348 1 37 . HIS . 6348 1 38 . THR . 6348 1 39 . THR . 6348 1 40 . TRP . 6348 1 41 . PHE . 6348 1 42 . PRO . 6348 1 43 . ALA . 6348 1 44 . TYR . 6348 1 45 . TRP . 6348 1 46 . GLN . 6348 1 47 . GLY . 6348 1 48 . GLY . 6348 1 49 . VAL . 6348 1 50 . LYS . 6348 1 51 . LYS . 6348 1 52 . ALA . 6348 1 53 . ALA . 6348 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 . MET 1 1 6348 1 . ASN 2 2 6348 1 . GLN 3 3 6348 1 . GLY 4 4 6348 1 . LYS 5 5 6348 1 . ILE 6 6 6348 1 . TRP 7 7 6348 1 . THR 8 8 6348 1 . VAL 9 9 6348 1 . VAL 10 10 6348 1 . ASN 11 11 6348 1 . PRO 12 12 6348 1 . ALA 13 13 6348 1 . ILE 14 14 6348 1 . GLY 15 15 6348 1 . ILE 16 16 6348 1 . PRO 17 17 6348 1 . ALA 18 18 6348 1 . LEU 19 19 6348 1 . LEU 20 20 6348 1 . GLY 21 21 6348 1 . SER 22 22 6348 1 . VAL 23 23 6348 1 . THR 24 24 6348 1 . VAL 25 25 6348 1 . ILE 26 26 6348 1 . ALA 27 27 6348 1 . ILE 28 28 6348 1 . LEU 29 29 6348 1 . VAL 30 30 6348 1 . HIS 31 31 6348 1 . LEU 32 32 6348 1 . ALA 33 33 6348 1 . ILE 34 34 6348 1 . LEU 35 35 6348 1 . SER 36 36 6348 1 . HIS 37 37 6348 1 . THR 38 38 6348 1 . THR 39 39 6348 1 . TRP 40 40 6348 1 . PHE 41 41 6348 1 . PRO 42 42 6348 1 . ALA 43 43 6348 1 . TYR 44 44 6348 1 . TRP 45 45 6348 1 . GLN 46 46 6348 1 . GLY 47 47 6348 1 . GLY 48 48 6348 1 . VAL 49 49 6348 1 . LYS 50 50 6348 1 . LYS 51 51 6348 1 . ALA 52 52 6348 1 . ALA 53 53 6348 1 stop_ save_ save_Beta-subunit _Entity.Sf_category entity _Entity.Sf_framecode Beta-subunit _Entity.Entry_ID 6348 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name Beta-subunit _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 ; ATLTAEQSEELHKYVIDGTR VFLGLALVAHFLAFSATPWL H ; _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 41 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'The Beta-subunit consist of 41 residues' _Entity.DB_query_date 2010-09-18 _Entity.DB_query_revised_last_date 2009-10-07 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 . . SP P26790 . 'RecName: Full=Light-harvesting protein B-800/850 beta chain; AltName: Full=Antenna pigment protein beta chain' . . . . . 100.00 41 100.00 100.00 7.85e-15 . . . . 6348 2 . . PRF 1404442B . 'B800-850 antenna peptide beta' . . . . . 100.00 41 100.00 100.00 7.85e-15 . . . . 6348 2 . . EMBL CAB52389 . 'LH2beta7 [Rhodoblastus acidophilus]' . . . . . 100.00 46 100.00 100.00 6.99e-15 . . . . 6348 2 . . EMBL CAB52387 . 'LH2beta6 [Rhodoblastus acidophilus]' . . . . . 100.00 42 100.00 100.00 6.87e-15 . . . . 6348 2 . . PDB 2FKW . 'Structure Of Lh2 From Rps. Acidophila Crystallized In Lipidic Mesophases' . . . . . 100.00 41 100.00 100.00 7.85e-15 . . . . 6348 2 . . PDB 1NKZ . 'Crystal Structure Of Lh2 B800-850 From Rps. Acidophila At 2.0 Angstrom Resolution' . . . . . 100.00 41 100.00 100.00 7.85e-15 . . . . 6348 2 . . PDB 1KZU . 'Integral Membrane Peripheral Light Harvesting Complex From Rhodopseudomonas Acidophila Strain 10050' . . . . . 100.00 41 100.00 100.00 7.85e-15 . . . . 6348 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID Beta-subunit common 6348 2 LH2 variant 6348 2 LH2 abbreviation 6348 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 . ALA . 6348 2 2 . THR . 6348 2 3 . LEU . 6348 2 4 . THR . 6348 2 5 . ALA . 6348 2 6 . GLU . 6348 2 7 . GLN . 6348 2 8 . SER . 6348 2 9 . GLU . 6348 2 10 . GLU . 6348 2 11 . LEU . 6348 2 12 . HIS . 6348 2 13 . LYS . 6348 2 14 . TYR . 6348 2 15 . VAL . 6348 2 16 . ILE . 6348 2 17 . ASP . 6348 2 18 . GLY . 6348 2 19 . THR . 6348 2 20 . ARG . 6348 2 21 . VAL . 6348 2 22 . PHE . 6348 2 23 . LEU . 6348 2 24 . GLY . 6348 2 25 . LEU . 6348 2 26 . ALA . 6348 2 27 . LEU . 6348 2 28 . VAL . 6348 2 29 . ALA . 6348 2 30 . HIS . 6348 2 31 . PHE . 6348 2 32 . LEU . 6348 2 33 . ALA . 6348 2 34 . PHE . 6348 2 35 . SER . 6348 2 36 . ALA . 6348 2 37 . THR . 6348 2 38 . PRO . 6348 2 39 . TRP . 6348 2 40 . LEU . 6348 2 41 . HIS . 6348 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 6348 2 . THR 2 2 6348 2 . LEU 3 3 6348 2 . THR 4 4 6348 2 . ALA 5 5 6348 2 . GLU 6 6 6348 2 . GLN 7 7 6348 2 . SER 8 8 6348 2 . GLU 9 9 6348 2 . GLU 10 10 6348 2 . LEU 11 11 6348 2 . HIS 12 12 6348 2 . LYS 13 13 6348 2 . TYR 14 14 6348 2 . VAL 15 15 6348 2 . ILE 16 16 6348 2 . ASP 17 17 6348 2 . GLY 18 18 6348 2 . THR 19 19 6348 2 . ARG 20 20 6348 2 . VAL 21 21 6348 2 . PHE 22 22 6348 2 . LEU 23 23 6348 2 . GLY 24 24 6348 2 . LEU 25 25 6348 2 . ALA 26 26 6348 2 . LEU 27 27 6348 2 . VAL 28 28 6348 2 . ALA 29 29 6348 2 . HIS 30 30 6348 2 . PHE 31 31 6348 2 . LEU 32 32 6348 2 . ALA 33 33 6348 2 . PHE 34 34 6348 2 . SER 35 35 6348 2 . ALA 36 36 6348 2 . THR 37 37 6348 2 . PRO 38 38 6348 2 . TRP 39 39 6348 2 . LEU 40 40 6348 2 . HIS 41 41 6348 2 stop_ save_ save_RG1 _Entity.Sf_category entity _Entity.Sf_framecode RG1 _Entity.Entry_ID 6348 _Entity.ID 3 _Entity.BMRB_code . _Entity.Name RG1 _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID RG1 _Entity.Nonpolymer_comp_label $chem_comp_RG1 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 3 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . RG1 . 6348 3 stop_ save_ save_BCL _Entity.Sf_category entity _Entity.Sf_framecode BCL _Entity.Entry_ID 6348 _Entity.ID 4 _Entity.BMRB_code . _Entity.Name BCL _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID BCL _Entity.Nonpolymer_comp_label $chem_comp_BCL _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 4 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . BCL . 6348 4 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 6348 _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 $Alpha-subunit . 1074 organism . 'Rhodopseudomonas acidophila' 'purple bacterium' . . Bacteria . Rhodopseudomonas acidophila 10050 . . . . . . . . . . . . . . . . . . . . 6348 1 2 2 $Beta-subunit . 1074 organism . 'Rhodopseudomonas acidophila' 'purple bacterium' . . Bacteria . Rhodopseudomonas acidophila 10050 . . . . . . . . . . . . . . . . . . . . 6348 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 6348 _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 $Alpha-subunit . 'Purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6348 1 2 2 $Beta-subunit . 'Purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6348 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_RG1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_RG1 _Chem_comp.Entry_ID 6348 _Chem_comp.ID RG1 _Chem_comp.Provenance . _Chem_comp.Name 'RHODOPIN GLUCOSIDE' _Chem_comp.Type D-saccharide _Chem_comp.BMRB_code . _Chem_comp.PDB_code RG1 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code RG1 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C46 H66 O6' _Chem_comp.Formula_weight 715.013 _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 1KZU _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 17 15:10:52 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID O(C(CCCC(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C=C\C=C(\C)C)C)C)C)C)C)\C)(C)C)C1OC(C(O)C(O)C1O)CO SMILES ACDLabs 10.04 6348 RG1 CC(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(C)/CCCC(C)(C)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O SMILES_CANONICAL CACTVS 3.341 6348 RG1 CC(C)=CC=CC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]1O SMILES CACTVS 3.341 6348 RG1 CC(=C\C=C\C(=C\C=CC(=C\C=C\C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(C)CCCC(C)(C)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)\C)C)\C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6348 RG1 CC(=CC=CC(=CC=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCCC(C)(C)OC1C(C(C(C(O1)CO)O)O)O)C)C)C)C SMILES 'OpenEye OEToolkits' 1.5.0 6348 RG1 InChI=1S/C46H66O6/c1-34(2)19-13-22-37(5)25-16-28-38(6)26-14-23-35(3)20-11-12-21-36(4)24-15-27-39(7)29-17-30-40(8)31-18-32-46(9,10)52-45-44(50)43(49)42(48)41(33-47)51-45/h11-17,19-30,41-45,47-50H,18,31-33H2,1-10H3/b12-11+,22-13+,23-14+,24-15+,28-16+,29-17+,35-20+,36-21+,37-25+,38-26+,39-27+,40-30+/t41-,42-,43+,44-,45-/m1/s1 InChI InChI 1.03 6348 RG1 ISHBHDBCVQRMDY-BXSPIYSNSA-N InChIKey InChI 1.03 6348 RG1 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 '(3E)-3,4-didehydro-1',2'-dihydro-psi,psi-caroten-1'-yl alpha-D-glucopyranoside' 'SYSTEMATIC NAME' ACDLabs 10.04 6348 RG1 (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(8E,10E,14E,16E,18E,20E,26E,28E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-6,8,10,12,14,16,18,20,22,24,26,28,30-tridecaen-2-yl]oxy-oxane-3,4,5-triol 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6348 RG1 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' . . C . . R 0 . . . . no no . . . . 6.581 . 27.134 . 49.881 . 1.842 -1.322 -11.956 1 . 6348 RG1 C2' . C2' . . C . . R 0 . . . . no no . . . . 7.466 . 26.470 . 50.945 . 2.809 -1.757 -10.853 2 . 6348 RG1 C3' . C3' . . C . . S 0 . . . . no no . . . . 7.020 . 25.033 . 51.250 . 3.349 -0.513 -10.142 3 . 6348 RG1 C4' . C4' . . C . . S 0 . . . . no no . . . . 5.505 . 24.959 . 51.444 . 3.943 0.432 -11.193 4 . 6348 RG1 C5' . C5' . . C . . R 0 . . . . no no . . . . 4.785 . 25.594 . 50.256 . 2.891 0.702 -12.271 5 . 6348 RG1 C6' . C6' . . C . . N 0 . . . . no no . . . . 3.265 . 25.543 . 50.451 . 3.464 1.672 -13.307 6 . 6348 RG1 O1' . O1' . . O . . N 0 . . . . no no . . . . 6.924 . 26.747 . 48.551 . 0.775 -0.565 -11.382 7 . 6348 RG1 O2' . O2' . . O . . N 0 . . . . no no . . . . 8.822 . 26.481 . 50.539 . 2.121 -2.584 -9.912 8 . 6348 RG1 O3' . O3' . . O . . N 0 . . . . no no . . . . 7.672 . 24.576 . 52.432 . 4.364 -0.891 -9.210 9 . 6348 RG1 O4' . O4' . . O . . N 0 . . . . no no . . . . 5.084 . 23.612 . 51.605 . 4.319 1.663 -10.572 10 . 6348 RG1 O5' . O5' . . O . . N 0 . . . . no no . . . . 5.194 . 26.957 . 50.144 . 2.532 -0.519 -12.912 11 . 6348 RG1 O6' . O6' . . O . . N 0 . . . . no no . . . . 2.614 . 26.625 . 49.785 . 2.439 2.042 -14.231 12 . 6348 RG1 C1 . C1 . . C . . N 0 . . . . no no . . . . 6.772 . 27.825 . 47.621 . -0.324 -0.645 -12.291 13 . 6348 RG1 CM1 . CM1 . . C . . N 0 . . . . no no . . . . 7.527 . 29.016 . 48.132 . -0.835 -2.086 -12.347 14 . 6348 RG1 CM2 . CM2 . . C . . N 0 . . . . no no . . . . 5.311 . 28.195 . 47.508 . 0.134 -0.213 -13.685 15 . 6348 RG1 C2 . C2 . . C . . N 0 . . . . no no . . . . 7.365 . 27.414 . 46.193 . -1.448 0.276 -11.815 16 . 6348 RG1 C3 . C3 . . C . . N 0 . . . . no no . . . . 6.479 . 26.440 . 45.436 . -1.906 -0.156 -10.421 17 . 6348 RG1 C4 . C4 . . C . . N 0 . . . . no no . . . . 7.264 . 25.615 . 44.402 . -3.031 0.766 -9.945 18 . 6348 RG1 C5 . C5 . . C . . N 0 . . . . no no . . . . 7.477 . 26.335 . 43.086 . -3.482 0.340 -8.572 19 . 6348 RG1 CM3 . CM3 . . C . . N 0 . . . . no no . . . . 8.821 . 26.943 . 42.824 . -4.590 -0.670 -8.423 20 . 6348 RG1 C6 . C6 . . C . . N 0 . . . . no no . . . . 6.588 . 26.099 . 42.030 . -2.900 0.858 -7.486 21 . 6348 RG1 C7 . C7 . . C . . N 0 . . . . no no . . . . 6.962 . 26.234 . 40.687 . -3.239 0.370 -6.199 22 . 6348 RG1 C8 . C8 . . C . . N 0 . . . . no no . . . . 6.075 . 25.820 . 39.684 . -2.570 0.819 -5.104 23 . 6348 RG1 C9 . C9 . . C . . N 0 . . . . no no . . . . 6.329 . 26.005 . 38.316 . -2.815 0.242 -3.846 24 . 6348 RG1 CM4 . CM4 . . C . . N 0 . . . . no no . . . . 7.741 . 25.913 . 37.824 . -3.712 -0.962 -3.731 25 . 6348 RG1 C10 . C10 . . C . . N 0 . . . . no no . . . . 5.279 . 25.821 . 37.411 . -2.239 0.774 -2.728 26 . 6348 RG1 C11 . C11 . . C . . N 0 . . . . no no . . . . 5.419 . 25.997 . 36.031 . -2.483 0.199 -1.473 27 . 6348 RG1 C12 . C12 . . C . . N 0 . . . . no no . . . . 4.271 . 26.195 . 35.271 . -1.902 0.736 -0.345 28 . 6348 RG1 C13 . C13 . . C . . N 0 . . . . no no . . . . 4.193 . 25.926 . 33.903 . -2.245 0.245 0.918 29 . 6348 RG1 CM5 . CM5 . . C . . N 0 . . . . no no . . . . 5.424 . 26.063 . 33.042 . -3.349 -0.771 1.058 30 . 6348 RG1 C14 . C14 . . C . . N 0 . . . . no no . . . . 2.923 . 25.917 . 33.319 . -1.574 0.692 2.037 31 . 6348 RG1 C15 . C15 . . C . . N 0 . . . . no no . . . . 2.691 . 25.812 . 31.949 . -1.917 0.202 3.301 32 . 6348 RG1 C16 . C16 . . C . . N 0 . . . . no no . . . . 1.362 . 25.722 . 31.501 . -1.245 0.649 4.420 33 . 6348 RG1 C17 . C17 . . C . . N 0 . . . . no no . . . . 1.038 . 25.673 . 30.149 . -1.589 0.159 5.683 34 . 6348 RG1 C18 . C18 . . C . . N 0 . . . . no no . . . . -0.227 . 25.256 . 29.737 . -0.853 0.530 6.791 35 . 6348 RG1 CM6 . CM6 . . C . . N 0 . . . . no no . . . . -1.327 . 25.110 . 30.745 . 0.231 1.568 6.662 36 . 6348 RG1 C19 . C19 . . C . . N 0 . . . . no no . . . . -0.501 . 25.073 . 28.376 . -1.116 -0.055 8.032 37 . 6348 RG1 C20 . C20 . . C . . N 0 . . . . no no . . . . -1.582 . 24.286 . 27.942 . -0.381 0.316 9.139 38 . 6348 RG1 C21 . C21 . . C . . N 0 . . . . no no . . . . -1.832 . 24.152 . 26.570 . -0.643 -0.270 10.381 39 . 6348 RG1 C22 . C22 . . C . . N 0 . . . . no no . . . . -2.878 . 23.370 . 26.057 . 0.018 0.174 11.507 40 . 6348 RG1 CM7 . CM7 . . C . . N 0 . . . . no no . . . . -4.016 . 22.939 . 26.955 . 0.956 1.349 11.415 41 . 6348 RG1 C23 . C23 . . C . . N 0 . . . . no no . . . . -3.033 . 23.281 . 24.671 . -0.181 -0.466 12.734 42 . 6348 RG1 C24 . C24 . . C . . N 0 . . . . no no . . . . -3.851 . 22.321 . 24.072 . 0.479 -0.022 13.859 43 . 6348 RG1 C25 . C25 . . C . . N 0 . . . . no no . . . . -3.701 . 22.064 . 22.716 . 0.278 -0.664 15.088 44 . 6348 RG1 C26 . C26 . . C . . N 0 . . . . no no . . . . -4.624 . 21.323 . 21.991 . 0.844 -0.158 16.223 45 . 6348 RG1 CM8 . CM8 . . C . . N 0 . . . . no no . . . . -5.817 . 20.714 . 22.648 . 1.562 1.166 16.181 46 . 6348 RG1 C27 . C27 . . C . . N 0 . . . . no no . . . . -4.572 . 21.356 . 20.493 . 0.758 -0.872 17.430 47 . 6348 RG1 C28 . C28 . . C . . N 0 . . . . no no . . . . -3.746 . 20.218 . 19.944 . 1.322 -0.369 18.560 48 . 6348 RG1 C29 . C29 . . C . . N 0 . . . . no no . . . . -3.850 . 20.197 . 18.447 . 1.236 -1.089 19.777 49 . 6348 RG1 C30 . C30 . . C . . N 0 . . . . no no . . . . -3.282 . 19.174 . 17.726 . 1.698 -0.548 20.909 50 . 6348 RG1 CM9 . CM9 . . C . . N 0 . . . . no no . . . . -3.008 . 19.367 . 16.280 . 1.720 -1.360 22.178 51 . 6348 RG1 CM0 . CM0 . . C . . N 0 . . . . no no . . . . -2.684 . 18.004 . 18.432 . 2.199 0.872 20.915 52 . 6348 RG1 H1' . H1' . . H . . N 0 . . . . no no . . . . 6.789 . 28.227 . 49.952 . 1.436 -2.204 -12.450 53 . 6348 RG1 H2' . H2' . . H . . N 0 . . . . no no . . . . 7.357 . 27.064 . 51.882 . 3.637 -2.314 -11.292 54 . 6348 RG1 H3' . H3' . . H . . N 0 . . . . no no . . . . 7.297 . 24.385 . 50.385 . 2.538 -0.011 -9.615 55 . 6348 RG1 H4' . H4' . . H . . N 0 . . . . no no . . . . 5.244 . 25.524 . 52.368 . 4.819 -0.030 -11.646 56 . 6348 RG1 H5' . H5' . . H . . N 0 . . . . no no . . . . 5.046 . 25.028 . 49.331 . 2.007 1.144 -11.811 57 . 6348 RG1 H6'1 . H6'1 . . H . . N 0 . . . . no no . . . . 2.846 . 24.559 . 50.135 . 3.838 2.563 -12.803 58 . 6348 RG1 H6'2 . H6'2 . . H . . N 0 . . . . no no . . . . 2.993 . 25.507 . 51.531 . 4.280 1.189 -13.844 59 . 6348 RG1 HO2' . HO2' . . H . . N 0 . . . . no no . . . . 9.369 . 26.070 . 51.197 . 1.798 -3.353 -10.401 60 . 6348 RG1 HO3' . HO3' . . H . . N 0 . . . . no no . . . . 7.396 . 23.686 . 52.620 . 3.948 -1.484 -8.569 61 . 6348 RG1 HO4' . HO4' . . H . . N 0 . . . . no no . . . . 4.142 . 23.566 . 51.725 . 4.982 1.447 -9.902 62 . 6348 RG1 HO6' . HO6' . . H . . N 0 . . . . no no . . . . 1.672 . 26.593 . 49.905 . 2.841 2.652 -14.864 63 . 6348 RG1 HM11 . HM11 . . H . . N 0 . . . . no no . . . . 7.408 . 29.855 . 47.407 . -1.072 -2.427 -11.339 64 . 6348 RG1 HM12 . HM12 . . H . . N 0 . . . . no no . . . . 7.223 . 29.300 . 49.166 . -1.732 -2.130 -12.965 65 . 6348 RG1 HM13 . HM13 . . H . . N 0 . . . . no no . . . . 8.596 . 28.783 . 48.342 . -0.067 -2.728 -12.777 66 . 6348 RG1 HM21 . HM21 . . H . . N 0 . . . . no no . . . . 5.192 . 29.034 . 46.783 . 0.640 0.749 -13.619 67 . 6348 RG1 HM22 . HM22 . . H . . N 0 . . . . no no . . . . 4.674 . 27.318 . 47.243 . 0.821 -0.957 -14.089 68 . 6348 RG1 HM23 . HM23 . . H . . N 0 . . . . no no . . . . 4.858 . 28.428 . 48.499 . -0.731 -0.123 -14.341 69 . 6348 RG1 H21A . H21A . . H . . N 0 . . . . no no . . . . 7.578 . 28.318 . 45.576 . -2.286 0.215 -12.509 70 . 6348 RG1 H22 . H22 . . H . . N 0 . . . . no no . . . . 8.400 . 27.012 . 46.293 . -1.083 1.303 -11.775 71 . 6348 RG1 H31 . H31 . . H . . N 0 . . . . no no . . . . 5.919 . 25.777 . 46.136 . -1.068 -0.095 -9.727 72 . 6348 RG1 H32 . H32 . . H . . N 0 . . . . no no . . . . 5.618 . 26.965 . 44.960 . -2.271 -1.182 -10.461 73 . 6348 RG1 H41 . H41 . . H . . N 0 . . . . no no . . . . 8.237 . 25.274 . 44.826 . -3.869 0.705 -10.639 74 . 6348 RG1 H42 . H42 . . H . . N 0 . . . . no no . . . . 6.777 . 24.625 . 44.235 . -2.666 1.792 -9.905 75 . 6348 RG1 HM31 . HM31 . . H . . N 0 . . . . no no . . . . 8.977 . 27.472 . 41.855 . -4.712 -0.924 -7.370 76 . 6348 RG1 HM32 . HM32 . . H . . N 0 . . . . no no . . . . 9.079 . 27.631 . 43.662 . -5.520 -0.248 -8.805 77 . 6348 RG1 HM33 . HM33 . . H . . N 0 . . . . no no . . . . 9.605 . 26.159 . 42.942 . -4.341 -1.569 -8.987 78 . 6348 RG1 H6 . H6 . . H . . N 0 . . . . no no . . . . 5.554 . 25.795 . 42.265 . -2.171 1.648 -7.589 79 . 6348 RG1 H7 . H7 . . H . . N 0 . . . . no no . . . . 7.943 . 26.661 . 40.422 . -4.029 -0.357 -6.088 80 . 6348 RG1 H8 . H8 . . H . . N 0 . . . . no no . . . . 5.135 . 25.326 . 39.984 . -1.851 1.619 -5.201 81 . 6348 RG1 HM41 . HM41 . . H . . N 0 . . . . no no . . . . 7.942 . 26.060 . 36.737 . -4.138 -1.192 -4.708 82 . 6348 RG1 HM42 . HM42 . . H . . N 0 . . . . no no . . . . 8.372 . 26.623 . 38.406 . -3.132 -1.814 -3.377 83 . 6348 RG1 HM43 . HM43 . . H . . N 0 . . . . no no . . . . 8.169 . 24.933 . 38.140 . -4.516 -0.751 -3.025 84 . 6348 RG1 H10 . H10 . . H . . N 0 . . . . no no . . . . 4.292 . 25.522 . 37.804 . -1.596 1.638 -2.810 85 . 6348 RG1 H11 . H11 . . H . . N 0 . . . . no no . . . . 6.412 . 25.980 . 35.552 . -3.126 -0.664 -1.391 86 . 6348 RG1 H12 . H12 . . H . . N 0 . . . . no no . . . . 3.374 . 26.586 . 35.780 . -1.181 1.535 -0.437 87 . 6348 RG1 HM51 . HM51 . . H . . N 0 . . . . no no . . . . 5.361 . 25.848 . 31.949 . -3.705 -1.059 0.068 88 . 6348 RG1 HM52 . HM52 . . H . . N 0 . . . . no no . . . . 5.839 . 27.088 . 33.178 . -2.970 -1.650 1.578 89 . 6348 RG1 HM53 . HM53 . . H . . N 0 . . . . no no . . . . 6.234 . 25.435 . 33.480 . -4.172 -0.338 1.627 90 . 6348 RG1 H14 . H14 . . H . . N 0 . . . . no no . . . . 2.046 . 25.998 . 33.983 . -0.783 1.420 1.937 91 . 6348 RG1 H15 . H15 . . H . . N 0 . . . . no no . . . . 3.535 . 25.800 . 31.239 . -2.708 -0.526 3.400 92 . 6348 RG1 H16 . H16 . . H . . N 0 . . . . no no . . . . 0.542 . 25.688 . 32.238 . -0.454 1.377 4.320 93 . 6348 RG1 H17 . H17 . . H . . N 0 . . . . no no . . . . 1.790 . 25.967 . 29.397 . -2.429 -0.510 5.792 94 . 6348 RG1 HM61 . HM61 . . H . . N 0 . . . . no no . . . . -2.338 . 24.776 . 30.415 . 0.372 2.067 7.620 95 . 6348 RG1 HM62 . HM62 . . H . . N 0 . . . . no no . . . . -0.976 . 24.429 . 31.555 . 1.161 1.085 6.362 96 . 6348 RG1 HM63 . HM63 . . H . . N 0 . . . . no no . . . . -1.433 . 26.074 . 31.295 . -0.055 2.302 5.909 97 . 6348 RG1 H19 . H19 . . H . . N 0 . . . . no no . . . . 0.149 . 25.559 . 27.629 . -1.893 -0.799 8.125 98 . 6348 RG1 H20 . H20 . . H . . N 0 . . . . no no . . . . -2.230 . 23.776 . 28.674 . 0.396 1.059 9.047 99 . 6348 RG1 H21 . H21 . . H . . N 0 . . . . no no . . . . -1.176 . 24.686 . 25.862 . -1.363 -1.071 10.459 100 . 6348 RG1 HM71 . HM71 . . H . . N 0 . . . . no no . . . . -4.847 . 22.317 . 26.547 . 1.778 1.214 12.118 101 . 6348 RG1 HM72 . HM72 . . H . . N 0 . . . . no no . . . . -3.586 . 22.414 . 27.839 . 1.353 1.419 10.402 102 . 6348 RG1 HM73 . HM73 . . H . . N 0 . . . . no no . . . . -4.455 . 23.848 . 27.426 . 0.417 2.265 11.658 103 . 6348 RG1 H23 . H23 . . H . . N 0 . . . . no no . . . . -2.490 . 23.993 . 24.027 . -0.854 -1.309 12.800 104 . 6348 RG1 H24 . H24 . . H . . N 0 . . . . no no . . . . -4.605 . 21.773 . 24.661 . 1.151 0.819 13.793 105 . 6348 RG1 H25 . H25 . . H . . N 0 . . . . no no . . . . -2.814 . 22.463 . 22.194 . -0.323 -1.559 15.138 106 . 6348 RG1 HM81 . HM81 . . H . . N 0 . . . . no no . . . . -6.558 . 20.118 . 22.065 . 1.410 1.691 17.124 107 . 6348 RG1 HM82 . HM82 . . H . . N 0 . . . . no no . . . . -5.459 . 20.083 . 23.495 . 2.627 0.997 16.026 108 . 6348 RG1 HM83 . HM83 . . H . . N 0 . . . . no no . . . . -6.367 . 21.524 . 23.180 . 1.166 1.767 15.363 109 . 6348 RG1 H27 . H27 . . H . . N 0 . . . . no no . . . . -5.075 . 22.118 . 19.875 . 0.245 -1.822 17.460 110 . 6348 RG1 H28 . H28 . . H . . N 0 . . . . no no . . . . -3.154 . 19.508 . 20.546 . 1.836 0.580 18.530 111 . 6348 RG1 H29 . H29 . . H . . N 0 . . . . no no . . . . -4.366 . 20.967 . 17.850 . 0.795 -2.075 19.791 112 . 6348 RG1 HM91 . HM91 . . H . . N 0 . . . . no no . . . . -2.547 . 18.537 . 15.695 . 2.128 -0.756 22.989 113 . 6348 RG1 HM92 . HM92 . . H . . N 0 . . . . no no . . . . -3.953 . 19.676 . 15.776 . 0.705 -1.668 22.430 114 . 6348 RG1 HM93 . HM93 . . H . . N 0 . . . . no no . . . . -2.382 . 20.281 . 16.154 . 2.342 -2.243 22.035 115 . 6348 RG1 HM01 . HM01 . . H . . N 0 . . . . no no . . . . -2.223 . 17.174 . 17.847 . 1.423 1.533 20.528 116 . 6348 RG1 HM02 . HM02 . . H . . N 0 . . . . no no . . . . -1.930 . 18.380 . 19.162 . 2.451 1.165 21.934 117 . 6348 RG1 HM03 . HM03 . . H . . N 0 . . . . no no . . . . -3.455 . 17.570 . 19.110 . 3.086 0.948 20.286 118 . 6348 RG1 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 . 6348 RG1 2 . SING C1' O1' no N 2 . 6348 RG1 3 . SING C1' O5' no N 3 . 6348 RG1 4 . SING C1' H1' no N 4 . 6348 RG1 5 . SING C2' C3' no N 5 . 6348 RG1 6 . SING C2' O2' no N 6 . 6348 RG1 7 . SING C2' H2' no N 7 . 6348 RG1 8 . SING C3' C4' no N 8 . 6348 RG1 9 . SING C3' O3' no N 9 . 6348 RG1 10 . SING C3' H3' no N 10 . 6348 RG1 11 . SING C4' C5' no N 11 . 6348 RG1 12 . SING C4' O4' no N 12 . 6348 RG1 13 . SING C4' H4' no N 13 . 6348 RG1 14 . SING C5' C6' no N 14 . 6348 RG1 15 . SING C5' O5' no N 15 . 6348 RG1 16 . SING C5' H5' no N 16 . 6348 RG1 17 . SING C6' O6' no N 17 . 6348 RG1 18 . SING C6' H6'1 no N 18 . 6348 RG1 19 . SING C6' H6'2 no N 19 . 6348 RG1 20 . SING O1' C1 no N 20 . 6348 RG1 21 . SING O2' HO2' no N 21 . 6348 RG1 22 . SING O3' HO3' no N 22 . 6348 RG1 23 . SING O4' HO4' no N 23 . 6348 RG1 24 . SING O6' HO6' no N 24 . 6348 RG1 25 . SING C1 CM1 no N 25 . 6348 RG1 26 . SING C1 CM2 no N 26 . 6348 RG1 27 . SING C1 C2 no N 27 . 6348 RG1 28 . SING CM1 HM11 no N 28 . 6348 RG1 29 . SING CM1 HM12 no N 29 . 6348 RG1 30 . SING CM1 HM13 no N 30 . 6348 RG1 31 . SING CM2 HM21 no N 31 . 6348 RG1 32 . SING CM2 HM22 no N 32 . 6348 RG1 33 . SING CM2 HM23 no N 33 . 6348 RG1 34 . SING C2 C3 no N 34 . 6348 RG1 35 . SING C2 H21A no N 35 . 6348 RG1 36 . SING C2 H22 no N 36 . 6348 RG1 37 . SING C3 C4 no N 37 . 6348 RG1 38 . SING C3 H31 no N 38 . 6348 RG1 39 . SING C3 H32 no N 39 . 6348 RG1 40 . SING C4 C5 no N 40 . 6348 RG1 41 . SING C4 H41 no N 41 . 6348 RG1 42 . SING C4 H42 no N 42 . 6348 RG1 43 . SING C5 CM3 no N 43 . 6348 RG1 44 . DOUB C5 C6 no E 44 . 6348 RG1 45 . SING CM3 HM31 no N 45 . 6348 RG1 46 . SING CM3 HM32 no N 46 . 6348 RG1 47 . SING CM3 HM33 no N 47 . 6348 RG1 48 . SING C6 C7 no N 48 . 6348 RG1 49 . SING C6 H6 no N 49 . 6348 RG1 50 . DOUB C7 C8 no E 50 . 6348 RG1 51 . SING C7 H7 no N 51 . 6348 RG1 52 . SING C8 C9 no N 52 . 6348 RG1 53 . SING C8 H8 no N 53 . 6348 RG1 54 . SING C9 CM4 no N 54 . 6348 RG1 55 . DOUB C9 C10 no E 55 . 6348 RG1 56 . SING CM4 HM41 no N 56 . 6348 RG1 57 . SING CM4 HM42 no N 57 . 6348 RG1 58 . SING CM4 HM43 no N 58 . 6348 RG1 59 . SING C10 C11 no N 59 . 6348 RG1 60 . SING C10 H10 no N 60 . 6348 RG1 61 . DOUB C11 C12 no E 61 . 6348 RG1 62 . SING C11 H11 no N 62 . 6348 RG1 63 . SING C12 C13 no N 63 . 6348 RG1 64 . SING C12 H12 no N 64 . 6348 RG1 65 . SING C13 CM5 no N 65 . 6348 RG1 66 . DOUB C13 C14 no E 66 . 6348 RG1 67 . SING CM5 HM51 no N 67 . 6348 RG1 68 . SING CM5 HM52 no N 68 . 6348 RG1 69 . SING CM5 HM53 no N 69 . 6348 RG1 70 . SING C14 C15 no N 70 . 6348 RG1 71 . SING C14 H14 no N 71 . 6348 RG1 72 . DOUB C15 C16 no E 72 . 6348 RG1 73 . SING C15 H15 no N 73 . 6348 RG1 74 . SING C16 C17 no N 74 . 6348 RG1 75 . SING C16 H16 no N 75 . 6348 RG1 76 . DOUB C17 C18 no E 76 . 6348 RG1 77 . SING C17 H17 no N 77 . 6348 RG1 78 . SING C18 CM6 no N 78 . 6348 RG1 79 . SING C18 C19 no N 79 . 6348 RG1 80 . SING CM6 HM61 no N 80 . 6348 RG1 81 . SING CM6 HM62 no N 81 . 6348 RG1 82 . SING CM6 HM63 no N 82 . 6348 RG1 83 . DOUB C19 C20 no E 83 . 6348 RG1 84 . SING C19 H19 no N 84 . 6348 RG1 85 . SING C20 C21 no N 85 . 6348 RG1 86 . SING C20 H20 no N 86 . 6348 RG1 87 . DOUB C21 C22 no E 87 . 6348 RG1 88 . SING C21 H21 no N 88 . 6348 RG1 89 . SING C22 CM7 no N 89 . 6348 RG1 90 . SING C22 C23 no N 90 . 6348 RG1 91 . SING CM7 HM71 no N 91 . 6348 RG1 92 . SING CM7 HM72 no N 92 . 6348 RG1 93 . SING CM7 HM73 no N 93 . 6348 RG1 94 . DOUB C23 C24 no E 94 . 6348 RG1 95 . SING C23 H23 no N 95 . 6348 RG1 96 . SING C24 C25 no N 96 . 6348 RG1 97 . SING C24 H24 no N 97 . 6348 RG1 98 . DOUB C25 C26 no E 98 . 6348 RG1 99 . SING C25 H25 no N 99 . 6348 RG1 100 . SING C26 CM8 no N 100 . 6348 RG1 101 . SING C26 C27 no N 101 . 6348 RG1 102 . SING CM8 HM81 no N 102 . 6348 RG1 103 . SING CM8 HM82 no N 103 . 6348 RG1 104 . SING CM8 HM83 no N 104 . 6348 RG1 105 . DOUB C27 C28 no E 105 . 6348 RG1 106 . SING C27 H27 no N 106 . 6348 RG1 107 . SING C28 C29 no N 107 . 6348 RG1 108 . SING C28 H28 no N 108 . 6348 RG1 109 . DOUB C29 C30 no N 109 . 6348 RG1 110 . SING C29 H29 no N 110 . 6348 RG1 111 . SING C30 CM9 no N 111 . 6348 RG1 112 . SING C30 CM0 no N 112 . 6348 RG1 113 . SING CM9 HM91 no N 113 . 6348 RG1 114 . SING CM9 HM92 no N 114 . 6348 RG1 115 . SING CM9 HM93 no N 115 . 6348 RG1 116 . SING CM0 HM01 no N 116 . 6348 RG1 117 . SING CM0 HM02 no N 117 . 6348 RG1 118 . SING CM0 HM03 no N 118 . 6348 RG1 stop_ save_ save_chem_comp_BCL _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_BCL _Chem_comp.Entry_ID 6348 _Chem_comp.ID BCL _Chem_comp.Provenance . _Chem_comp.Name 'BACTERIOCHLOROPHYLL A' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code BCL _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-11-03 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code BCL _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C55 H74 Mg N4 O6' _Chem_comp.Formula_weight 911.504 _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 4BCL _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Jun 17 15:12:04 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+;/t31-,32-,34-,35+,39-,40+,51-;/m1./s1/fC55H74N4O6.Mg/q-2;m/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;/rC55H74MgN4O6/c1-13-39-34(7)41-29-46-48(38(11)61)36(9)43-27-42-35(8)40(23-24-47(62)66-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3)52-50-51(55(64)65-12)54(63)49-37(10)44-28-45(39)57(41)56(58(43)46,59(42)52)60(44)53(49)50/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3/b33-25+/t31-,32-,34-,35+,39-,40+,51-/m1/s1 InChI InChI 1.02b 6348 BCL DSJXIQQMORJERS-RUUWGSCADZ InChIKey InChI 1.02b 6348 BCL [Mg++]|1|2|3|[n-]4c5C=C6N|1=C([C@@H](CCC(=O)OC\C=C(/C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]6C)C7=c8[n-]|2c(=CC9=N|3C(=Cc4c(C(C)=O)c5C)[C@H](C)[C@H]9CC)c(C)c8C(=O)[C@@H]7C(=O)OC SMILES_CANONICAL CACTVS 3.341 6348 BCL [Mg++]|1|2|3|[n-]4c5C=C6N|1=C([CH](CCC(=O)OCC=C(C)CCC[CH](C)CCC[CH](C)CCCC(C)C)[CH]6C)C7=c8[n-]|2c(=CC9=N|3C(=Cc4c(C(C)=O)c5C)[CH](C)[CH]9CC)c(C)c8C(=O)[CH]7C(=O)OC SMILES CACTVS 3.341 6348 BCL CC[C@@H]1[C@H](C2=CC3=C(C(=C4[N-]3[Mg@+2]56[N]2=C1C=C7[N-]5C8=C([C@H](C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)[C@H]([C@@H]9CCC(=O)OC\C=C(/C)\CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)C)C(=O)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6348 BCL CCC1C(C2=CC3=C(C(=C4[N-]3[Mg+2]56[N]2=C1C=C7[N-]5C8=C(C(C(=O)C8=C7C)C(=O)OC)C9=[N]6C(=C4)C(C9CCC(=O)OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C)C)C)C(=O)C)C SMILES 'OpenEye OEToolkits' 1.5.0 6348 BCL 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 MG . MG . . MG . . N 2 . . . . no no . . . . 41.707 . 47.680 . 22.121 . 41.707 47.680 22.121 1 . 6348 BCL CHA . CHA . . C . . N 0 . . . . no no . . . . 38.575 . 48.897 . 22.425 . 38.575 48.897 22.425 2 . 6348 BCL CHB . CHB . . C . . N 0 . . . . no no . . . . 42.547 . 50.559 . 20.576 . 42.547 50.559 20.576 3 . 6348 BCL CHC . CHC . . C . . N 0 . . . . no no . . . . 44.968 . 47.023 . 22.877 . 44.968 47.023 22.877 4 . 6348 BCL CHD . CHD . . C . . N 0 . . . . no no . . . . 40.832 . 45.174 . 24.432 . 40.832 45.174 24.432 5 . 6348 BCL NA . NA . . N . . N 0 . . . . no no . . . . 40.684 . 49.374 . 21.459 . 40.684 49.374 21.459 6 . 6348 BCL C1A . C1A . . C . . N 0 . . . . no no . . . . 39.344 . 49.683 . 21.640 . 39.344 49.683 21.640 7 . 6348 BCL C2A . C2A . . C . . S 0 . . . . no no . . . . 38.995 . 51.096 . 21.157 . 38.995 51.096 21.157 8 . 6348 BCL C3A . C3A . . C . . S 0 . . . . no no . . . . 40.214 . 51.397 . 20.201 . 40.214 51.397 20.201 9 . 6348 BCL C4A . C4A . . C . . N 0 . . . . no no . . . . 41.197 . 50.400 . 20.779 . 41.197 50.400 20.779 10 . 6348 BCL CMA . CMA . . C . . N 0 . . . . no no . . . . 39.891 . 50.869 . 18.799 . 39.891 50.869 18.799 11 . 6348 BCL CAA . CAA . . C . . N 0 . . . . no no . . . . 38.821 . 52.038 . 22.331 . 38.821 52.038 22.331 12 . 6348 BCL CBA . CBA . . C . . N 0 . . . . no no . . . . 40.075 . 52.291 . 23.124 . 40.075 52.291 23.124 13 . 6348 BCL CGA . CGA . . C . . N 0 . . . . no no . . . . 39.808 . 53.348 . 24.186 . 39.808 53.348 24.186 14 . 6348 BCL O1A . O1A . . O . . N 0 . . . . no no . . . . 38.921 . 54.061 . 24.226 . 38.921 54.061 24.226 15 . 6348 BCL O2A . O2A . . O . . N 0 . . . . no no . . . . 40.689 . 53.503 . 25.048 . 40.689 53.503 25.048 16 . 6348 BCL NB . NB . . N . . N -1 . . . . yes no . . . . 43.434 . 48.539 . 21.744 . 43.434 48.539 21.744 17 . 6348 BCL C1B . C1B . . C . . N 0 . . . . yes no . . . . 43.563 . 49.733 . 21.089 . 43.563 49.733 21.089 18 . 6348 BCL C2B . C2B . . C . . N 0 . . . . yes no . . . . 44.903 . 50.042 . 21.015 . 44.903 50.042 21.015 19 . 6348 BCL C3B . C3B . . C . . N 0 . . . . yes no . . . . 45.602 . 49.064 . 21.609 . 45.602 49.064 21.609 20 . 6348 BCL C4B . C4B . . C . . N 0 . . . . yes no . . . . 44.681 . 48.126 . 22.137 . 44.681 48.126 22.137 21 . 6348 BCL CMB . CMB . . C . . N 0 . . . . no no . . . . 45.415 . 51.190 . 20.192 . 45.415 51.190 20.192 22 . 6348 BCL CAB . CAB . . C . . N 0 . . . . no no . . . . 47.100 . 49.137 . 21.895 . 47.100 49.137 21.895 23 . 6348 BCL OBB . OBB . . O . . N 0 . . . . no no . . . . 47.641 . 48.355 . 22.585 . 47.641 48.355 22.585 24 . 6348 BCL CBB . CBB . . C . . N 0 . . . . no no . . . . 48.031 . 50.021 . 21.111 . 48.031 50.021 21.111 25 . 6348 BCL NC . NC . . N . . N 0 . . . . no no . . . . 42.646 . 46.268 . 23.293 . 42.646 46.268 23.293 26 . 6348 BCL C1C . C1C . . C . . N 0 . . . . no no . . . . 43.992 . 46.205 . 23.465 . 43.992 46.205 23.465 27 . 6348 BCL C2C . C2C . . C . . R 0 . . . . no no . . . . 44.410 . 45.044 . 24.336 . 44.410 45.044 24.336 28 . 6348 BCL C3C . C3C . . C . . R 0 . . . . no no . . . . 43.166 . 44.254 . 24.546 . 43.166 44.254 24.546 29 . 6348 BCL C4C . C4C . . C . . N 0 . . . . no no . . . . 42.149 . 45.334 . 24.158 . 42.149 45.334 24.158 30 . 6348 BCL CMC . CMC . . C . . N 0 . . . . no no . . . . 45.287 . 44.103 . 23.541 . 45.287 44.103 23.541 31 . 6348 BCL CAC . CAC . . C . . N 0 . . . . no no . . . . 43.178 . 44.010 . 26.059 . 43.178 44.010 26.059 32 . 6348 BCL CBC . CBC . . C . . N 0 . . . . no no . . . . 42.917 . 45.263 . 26.909 . 42.917 45.263 26.909 33 . 6348 BCL ND . ND . . N . . N -1 . . . . yes no . . . . 40.166 . 47.108 . 23.164 . 40.166 47.108 23.164 34 . 6348 BCL C1D . C1D . . C . . N 0 . . . . yes no . . . . 39.876 . 46.122 . 24.089 . 39.876 46.122 24.089 35 . 6348 BCL C2D . C2D . . C . . N 0 . . . . yes no . . . . 38.509 . 46.010 . 24.394 . 38.509 46.010 24.394 36 . 6348 BCL C3D . C3D . . C . . N 0 . . . . yes no . . . . 37.978 . 47.011 . 23.690 . 37.978 47.011 23.690 37 . 6348 BCL C4D . C4D . . C . . N 0 . . . . yes no . . . . 38.992 . 47.684 . 23.013 . 38.992 47.684 23.013 38 . 6348 BCL CMD . CMD . . C . . N 0 . . . . no no . . . . 37.802 . 44.889 . 25.099 . 37.802 44.889 25.099 39 . 6348 BCL CAD . CAD . . C . . N 0 . . . . no no . . . . 36.731 . 47.838 . 23.628 . 36.731 47.838 23.628 40 . 6348 BCL OBD . OBD . . O . . N 0 . . . . no no . . . . 35.496 . 47.526 . 23.900 . 35.496 47.526 23.900 41 . 6348 BCL CBD . CBD . . C . . R 0 . . . . no no . . . . 37.099 . 49.129 . 22.796 . 37.099 49.129 22.796 42 . 6348 BCL CGD . CGD . . C . . N 0 . . . . no no . . . . 36.223 . 49.030 . 21.522 . 36.223 49.030 21.522 43 . 6348 BCL O1D . O1D . . O . . N 0 . . . . no no . . . . 35.972 . 48.085 . 21.001 . 35.972 48.085 21.001 44 . 6348 BCL O2D . O2D . . O . . N 0 . . . . no no . . . . 35.881 . 50.068 . 20.906 . 35.881 50.068 20.906 45 . 6348 BCL CED . CED . . C . . N 0 . . . . no no . . . . 35.647 . 49.778 . 19.424 . 35.647 49.778 19.424 46 . 6348 BCL C1 . C1 . . C . . N 0 . . . . no no . . . . 40.458 . 54.391 . 26.198 . 40.458 54.391 26.198 47 . 6348 BCL C2 . C2 . . C . . N 0 . . . . no no . . . . 40.550 . 53.651 . 27.525 . 40.550 53.651 27.525 48 . 6348 BCL C3 . C3 . . C . . N 0 . . . . no no . . . . 41.638 . 53.614 . 28.270 . 41.638 53.614 28.270 49 . 6348 BCL C4 . C4 . . C . . N 0 . . . . no no . . . . 42.917 . 54.259 . 27.830 . 42.917 54.259 27.830 50 . 6348 BCL C5 . C5 . . C . . N 0 . . . . no no . . . . 41.720 . 52.859 . 29.618 . 41.720 52.859 29.618 51 . 6348 BCL C6 . C6 . . C . . N 0 . . . . no no . . . . 41.016 . 51.487 . 29.492 . 41.016 51.487 29.492 52 . 6348 BCL C7 . C7 . . C . . N 0 . . . . no no . . . . 40.742 . 51.034 . 30.929 . 40.742 51.034 30.929 53 . 6348 BCL C8 . C8 . . C . . R 0 . . . . no no . . . . 40.642 . 49.541 . 31.084 . 40.642 49.541 31.084 54 . 6348 BCL C9 . C9 . . C . . N 0 . . . . no no . . . . 41.139 . 48.768 . 29.863 . 41.139 48.768 29.863 55 . 6348 BCL C10 . C10 . . C . . N 0 . . . . no no . . . . 39.177 . 49.291 . 31.263 . 39.177 49.291 31.263 56 . 6348 BCL C11 . C11 . . C . . N 0 . . . . no no . . . . 38.978 . 49.007 . 32.703 . 38.978 49.007 32.703 57 . 6348 BCL C12 . C12 . . C . . N 0 . . . . no no . . . . 37.477 . 49.127 . 32.881 . 37.477 49.127 32.881 58 . 6348 BCL C13 . C13 . . C . . R 0 . . . . no no . . . . 37.203 . 49.277 . 34.381 . 37.203 49.277 34.381 59 . 6348 BCL C14 . C14 . . C . . N 0 . . . . no no . . . . 37.582 . 47.952 . 35.048 . 37.582 47.952 35.048 60 . 6348 BCL C15 . C15 . . C . . N 0 . . . . no no . . . . 35.746 . 49.588 . 34.636 . 35.746 49.588 34.636 61 . 6348 BCL C16 . C16 . . C . . N 0 . . . . no no . . . . 35.513 . 50.923 . 33.995 . 35.513 50.923 33.995 62 . 6348 BCL C17 . C17 . . C . . N 0 . . . . no no . . . . 34.173 . 51.431 . 34.475 . 34.173 51.431 34.475 63 . 6348 BCL C18 . C18 . . C . . N 0 . . . . no no . . . . 34.070 . 52.954 . 34.420 . 34.070 52.954 34.420 64 . 6348 BCL C19 . C19 . . C . . N 0 . . . . no no . . . . 33.035 . 53.320 . 35.451 . 33.035 53.320 35.451 65 . 6348 BCL C20 . C20 . . C . . N 0 . . . . no no . . . . 33.515 . 53.424 . 33.060 . 33.515 53.424 33.060 66 . 6348 BCL HHB . HHB . . H . . N 0 . . . . no no . . . . 42.856 . 51.395 . 19.966 . 42.856 51.395 19.966 67 . 6348 BCL HHC . HHC . . H . . N 0 . . . . no no . . . . 46.006 . 46.761 . 23.020 . 46.006 46.762 23.021 68 . 6348 BCL HHD . HHD . . H . . N 0 . . . . no no . . . . 40.513 . 44.274 . 24.937 . 40.513 44.274 24.937 69 . 6348 BCL H2A . H2A . . H . . N 0 . . . . no no . . . . 38.035 . 51.214 . 20.632 . 38.035 51.214 20.632 70 . 6348 BCL H3A . H3A . . H . . N 0 . . . . no no . . . . 40.510 . 52.454 . 20.137 . 40.510 52.454 20.137 71 . 6348 BCL HMA1 . HMA1 . . H . . N 0 . . . . no no . . . . 39.814 . 51.713 . 18.098 . 39.814 51.713 18.098 72 . 6348 BCL HMA2 . HMA2 . . H . . N 0 . . . . no no . . . . 40.692 . 50.191 . 18.469 . 40.692 50.191 18.469 73 . 6348 BCL HMA3 . HMA3 . . H . . N 0 . . . . no no . . . . 38.936 . 50.324 . 18.824 . 38.936 50.324 18.824 74 . 6348 BCL HAA1 . HAA1 . . H . . N 0 . . . . no no . . . . 38.472 . 53.004 . 21.938 . 38.472 53.004 21.938 75 . 6348 BCL HAA2 . HAA2 . . H . . N 0 . . . . no no . . . . 38.107 . 51.557 . 23.016 . 38.107 51.557 23.016 76 . 6348 BCL HBA1 . HBA1 . . H . . N 0 . . . . no no . . . . 40.394 . 51.357 . 23.611 . 40.394 51.357 23.611 77 . 6348 BCL HBA2 . HBA2 . . H . . N 0 . . . . no no . . . . 40.867 . 52.646 . 22.448 . 40.867 52.646 22.448 78 . 6348 BCL HMB1 . HMB1 . . H . . N 0 . . . . no no . . . . 45.540 . 52.075 . 20.834 . 45.540 52.075 20.834 79 . 6348 BCL HMB2 . HMB2 . . H . . N 0 . . . . no no . . . . 46.384 . 50.919 . 19.748 . 46.384 50.919 19.748 80 . 6348 BCL HMB3 . HMB3 . . H . . N 0 . . . . no no . . . . 44.695 . 51.417 . 19.392 . 44.695 51.417 19.392 81 . 6348 BCL HBB1 . HBB1 . . H . . N 0 . . . . no no . . . . 47.590 . 50.237 . 20.126 . 47.590 50.237 20.126 82 . 6348 BCL HBB2 . HBB2 . . H . . N 0 . . . . no no . . . . 48.188 . 50.963 . 21.657 . 48.188 50.963 21.657 83 . 6348 BCL HBB3 . HBB3 . . H . . N 0 . . . . no no . . . . 48.995 . 49.509 . 20.977 . 48.995 49.509 20.976 84 . 6348 BCL H2C . H2C . . H . . N 0 . . . . no no . . . . 44.913 . 45.407 . 25.244 . 44.913 45.407 25.244 85 . 6348 BCL H3C . H3C . . H . . N 0 . . . . no no . . . . 43.006 . 43.301 . 24.021 . 43.006 43.301 24.021 86 . 6348 BCL HMC1 . HMC1 . . H . . N 0 . . . . no no . . . . 45.500 . 44.544 . 22.556 . 45.500 44.544 22.556 87 . 6348 BCL HMC2 . HMC2 . . H . . N 0 . . . . no no . . . . 46.231 . 43.938 . 24.081 . 46.231 43.938 24.081 88 . 6348 BCL HMC3 . HMC3 . . H . . N 0 . . . . no no . . . . 44.768 . 43.142 . 23.408 . 44.768 43.143 23.408 89 . 6348 BCL HAC1 . HAC1 . . H . . N 0 . . . . no no . . . . 42.390 . 43.278 . 26.288 . 42.390 43.278 26.288 90 . 6348 BCL HAC2 . HAC2 . . H . . N 0 . . . . no no . . . . 44.189 . 43.661 . 26.314 . 44.189 43.661 26.314 91 . 6348 BCL HBC1 . HBC1 . . H . . N 0 . . . . no no . . . . 42.855 . 44.980 . 27.970 . 42.855 44.980 27.970 92 . 6348 BCL HBC2 . HBC2 . . H . . N 0 . . . . no no . . . . 43.740 . 45.979 . 26.768 . 43.740 45.979 26.768 93 . 6348 BCL HBC3 . HBC3 . . H . . N 0 . . . . no no . . . . 41.969 . 45.727 . 26.597 . 41.970 45.727 26.597 94 . 6348 BCL HMD1 . HMD1 . . H . . N 0 . . . . no no . . . . 37.629 . 44.063 . 24.394 . 37.629 44.063 24.394 95 . 6348 BCL HMD2 . HMD2 . . H . . N 0 . . . . no no . . . . 38.422 . 44.533 . 25.935 . 38.422 44.533 25.935 96 . 6348 BCL HMD3 . HMD3 . . H . . N 0 . . . . no no . . . . 36.837 . 45.250 . 25.485 . 36.837 45.250 25.485 97 . 6348 BCL HBD . HBD . . H . . N 0 . . . . no no . . . . 36.949 . 50.096 . 23.299 . 36.949 50.096 23.299 98 . 6348 BCL HED1 . HED1 . . H . . N 0 . . . . no no . . . . 35.591 . 50.726 . 18.869 . 35.591 50.726 18.869 99 . 6348 BCL HED2 . HED2 . . H . . N 0 . . . . no no . . . . 36.478 . 49.173 . 19.033 . 36.479 49.173 19.033 100 . 6348 BCL HED3 . HED3 . . H . . N 0 . . . . no no . . . . 34.703 . 49.226 . 19.303 . 34.703 49.226 19.303 101 . 6348 BCL H11 . H11 . . H . . N 0 . . . . no no . . . . 41.220 . 55.185 . 26.186 . 41.220 55.185 26.186 102 . 6348 BCL H12 . H12 . . H . . N 0 . . . . no no . . . . 39.442 . 54.802 . 26.109 . 39.442 54.802 26.109 103 . 6348 BCL H2 . H2 . . H . . N 0 . . . . no no . . . . 39.674 . 53.126 . 27.877 . 39.674 53.126 27.877 104 . 6348 BCL H41 . H41 . . H . . N 0 . . . . no no . . . . 42.893 . 54.417 . 26.742 . 42.893 54.417 26.742 105 . 6348 BCL H42 . H42 . . H . . N 0 . . . . no no . . . . 43.033 . 55.227 . 28.339 . 43.033 55.228 28.338 106 . 6348 BCL H43 . H43 . . H . . N 0 . . . . no no . . . . 43.764 . 53.606 . 28.087 . 43.764 53.606 28.087 107 . 6348 BCL H51 . H51 . . H . . N 0 . . . . no no . . . . 42.776 . 52.704 . 29.886 . 42.776 52.704 29.886 108 . 6348 BCL H52 . H52 . . H . . N 0 . . . . no no . . . . 41.223 . 53.453 . 30.399 . 41.223 53.453 30.399 109 . 6348 BCL H61 . H61 . . H . . N 0 . . . . no no . . . . 40.078 . 51.580 . 28.926 . 40.077 51.580 28.926 110 . 6348 BCL H62 . H62 . . H . . N 0 . . . . no no . . . . 41.637 . 50.760 . 28.948 . 41.637 50.760 28.948 111 . 6348 BCL H71 . H71 . . H . . N 0 . . . . no no . . . . 41.569 . 51.388 . 31.562 . 41.569 51.388 31.562 112 . 6348 BCL H72 . H72 . . H . . N 0 . . . . no no . . . . 39.769 . 51.456 . 31.221 . 39.769 51.456 31.221 113 . 6348 BCL H8 . H8 . . H . . N 0 . . . . no no . . . . 41.269 . 49.199 . 31.920 . 41.270 49.199 31.920 114 . 6348 BCL H91 . H91 . . H . . N 0 . . . . no no . . . . 41.258 . 49.458 . 29.015 . 41.258 49.458 29.015 115 . 6348 BCL H92 . H92 . . H . . N 0 . . . . no no . . . . 42.108 . 48.301 . 30.094 . 42.108 48.301 30.094 116 . 6348 BCL H93 . H93 . . H . . N 0 . . . . no no . . . . 40.409 . 47.988 . 29.601 . 40.409 47.988 29.601 117 . 6348 BCL H101 . H101 . . H . . N 0 . . . . no no . . . . 38.595 . 50.173 . 30.959 . 38.595 50.173 30.959 118 . 6348 BCL H102 . H102 . . H . . N 0 . . . . no no . . . . 38.837 . 48.451 . 30.640 . 38.837 48.451 30.640 119 . 6348 BCL H111 . H111 . . H . . N 0 . . . . no no . . . . 39.337 . 48.002 . 32.970 . 39.337 48.002 32.970 120 . 6348 BCL H112 . H112 . . H . . N 0 . . . . no no . . . . 39.541 . 49.691 . 33.355 . 39.541 49.691 33.355 121 . 6348 BCL H121 . H121 . . H . . N 0 . . . . no no . . . . 37.100 . 50.006 . 32.337 . 37.100 50.006 32.337 122 . 6348 BCL H122 . H122 . . H . . N 0 . . . . no no . . . . 36.968 . 48.238 . 32.482 . 36.968 48.238 32.482 123 . 6348 BCL H13 . H13 . . H . . N 0 . . . . no no . . . . 37.793 . 50.109 . 34.792 . 37.793 50.109 34.792 124 . 6348 BCL H141 . H141 . . H . . N 0 . . . . no no . . . . 37.673 . 47.168 . 34.282 . 37.673 47.168 34.282 125 . 6348 BCL H142 . H142 . . H . . N 0 . . . . no no . . . . 38.543 . 48.067 . 35.571 . 38.543 48.067 35.571 126 . 6348 BCL H143 . H143 . . H . . N 0 . . . . no no . . . . 36.802 . 47.669 . 35.771 . 36.802 47.669 35.771 127 . 6348 BCL H151 . H151 . . H . . N 0 . . . . no no . . . . 35.096 . 48.820 . 34.192 . 35.096 48.820 34.192 128 . 6348 BCL H152 . H152 . . H . . N 0 . . . . no no . . . . 35.512 . 49.603 . 35.711 . 35.512 49.603 35.711 129 . 6348 BCL H161 . H161 . . H . . N 0 . . . . no no . . . . 36.309 . 51.625 . 34.283 . 36.309 51.625 34.283 130 . 6348 BCL H162 . H162 . . H . . N 0 . . . . no no . . . . 35.521 . 50.832 . 32.899 . 35.521 50.832 32.899 131 . 6348 BCL H171 . H171 . . H . . N 0 . . . . no no . . . . 33.389 . 51.005 . 33.832 . 33.389 51.005 33.832 132 . 6348 BCL H172 . H172 . . H . . N 0 . . . . no no . . . . 34.054 . 51.124 . 35.525 . 34.054 51.124 35.525 133 . 6348 BCL H18 . H18 . . H . . N 0 . . . . no no . . . . 35.059 . 53.408 . 34.583 . 35.059 53.408 34.583 134 . 6348 BCL H191 . H191 . . H . . N 0 . . . . no no . . . . 33.514 . 53.409 . 36.437 . 33.514 53.409 36.437 135 . 6348 BCL H192 . H192 . . H . . N 0 . . . . no no . . . . 32.572 . 54.280 . 35.180 . 32.572 54.280 35.180 136 . 6348 BCL H193 . H193 . . H . . N 0 . . . . no no . . . . 32.263 . 52.538 . 35.489 . 32.263 52.538 35.489 137 . 6348 BCL H201 . H201 . . H . . N 0 . . . . no no . . . . 32.423 . 53.536 . 33.128 . 32.423 53.536 33.128 138 . 6348 BCL H202 . H202 . . H . . N 0 . . . . no no . . . . 33.967 . 54.391 . 32.794 . 33.967 54.391 32.794 139 . 6348 BCL H203 . H203 . . H . . N 0 . . . . no no . . . . 33.760 . 52.680 . 32.288 . 33.760 52.680 32.288 140 . 6348 BCL 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 MG NA no N 1 . 6348 BCL 2 . SING MG NB no N 2 . 6348 BCL 3 . SING MG NC no N 3 . 6348 BCL 4 . SING MG ND no N 4 . 6348 BCL 5 . SING CHA C1A no N 5 . 6348 BCL 6 . DOUB CHA C4D no N 6 . 6348 BCL 7 . SING CHA CBD no N 7 . 6348 BCL 8 . DOUB CHB C4A no N 8 . 6348 BCL 9 . SING CHB C1B no N 9 . 6348 BCL 10 . SING CHB HHB no N 10 . 6348 BCL 11 . SING CHC C4B no N 11 . 6348 BCL 12 . DOUB CHC C1C no N 12 . 6348 BCL 13 . SING CHC HHC no N 13 . 6348 BCL 14 . SING CHD C4C no N 14 . 6348 BCL 15 . DOUB CHD C1D no N 15 . 6348 BCL 16 . SING CHD HHD no N 16 . 6348 BCL 17 . DOUB NA C1A no N 17 . 6348 BCL 18 . SING NA C4A no N 18 . 6348 BCL 19 . SING C1A C2A no N 19 . 6348 BCL 20 . SING C2A C3A no N 20 . 6348 BCL 21 . SING C2A CAA no N 21 . 6348 BCL 22 . SING C2A H2A no N 22 . 6348 BCL 23 . SING C3A C4A no N 23 . 6348 BCL 24 . SING C3A CMA no N 24 . 6348 BCL 25 . SING C3A H3A no N 25 . 6348 BCL 26 . SING CMA HMA1 no N 26 . 6348 BCL 27 . SING CMA HMA2 no N 27 . 6348 BCL 28 . SING CMA HMA3 no N 28 . 6348 BCL 29 . SING CAA CBA no N 29 . 6348 BCL 30 . SING CAA HAA1 no N 30 . 6348 BCL 31 . SING CAA HAA2 no N 31 . 6348 BCL 32 . SING CBA CGA no N 32 . 6348 BCL 33 . SING CBA HBA1 no N 33 . 6348 BCL 34 . SING CBA HBA2 no N 34 . 6348 BCL 35 . DOUB CGA O1A no N 35 . 6348 BCL 36 . SING CGA O2A no N 36 . 6348 BCL 37 . SING O2A C1 no N 37 . 6348 BCL 38 . SING NB C1B yes N 38 . 6348 BCL 39 . SING NB C4B yes N 39 . 6348 BCL 40 . DOUB C1B C2B yes N 40 . 6348 BCL 41 . SING C2B C3B yes N 41 . 6348 BCL 42 . SING C2B CMB no N 42 . 6348 BCL 43 . DOUB C3B C4B yes N 43 . 6348 BCL 44 . SING C3B CAB no N 44 . 6348 BCL 45 . SING CMB HMB1 no N 45 . 6348 BCL 46 . SING CMB HMB2 no N 46 . 6348 BCL 47 . SING CMB HMB3 no N 47 . 6348 BCL 48 . DOUB CAB OBB no N 48 . 6348 BCL 49 . SING CAB CBB no N 49 . 6348 BCL 50 . SING CBB HBB1 no N 50 . 6348 BCL 51 . SING CBB HBB2 no N 51 . 6348 BCL 52 . SING CBB HBB3 no N 52 . 6348 BCL 53 . SING NC C1C no N 53 . 6348 BCL 54 . DOUB NC C4C no N 54 . 6348 BCL 55 . SING C1C C2C no N 55 . 6348 BCL 56 . SING C2C C3C no N 56 . 6348 BCL 57 . SING C2C CMC no N 57 . 6348 BCL 58 . SING C2C H2C no N 58 . 6348 BCL 59 . SING C3C C4C no N 59 . 6348 BCL 60 . SING C3C CAC no N 60 . 6348 BCL 61 . SING C3C H3C no N 61 . 6348 BCL 62 . SING CMC HMC1 no N 62 . 6348 BCL 63 . SING CMC HMC2 no N 63 . 6348 BCL 64 . SING CMC HMC3 no N 64 . 6348 BCL 65 . SING CAC CBC no N 65 . 6348 BCL 66 . SING CAC HAC1 no N 66 . 6348 BCL 67 . SING CAC HAC2 no N 67 . 6348 BCL 68 . SING CBC HBC1 no N 68 . 6348 BCL 69 . SING CBC HBC2 no N 69 . 6348 BCL 70 . SING CBC HBC3 no N 70 . 6348 BCL 71 . SING ND C1D yes N 71 . 6348 BCL 72 . SING ND C4D yes N 72 . 6348 BCL 73 . SING C1D C2D yes N 73 . 6348 BCL 74 . DOUB C2D C3D yes N 74 . 6348 BCL 75 . SING C2D CMD no N 75 . 6348 BCL 76 . SING C3D C4D yes N 76 . 6348 BCL 77 . SING C3D CAD no N 77 . 6348 BCL 78 . SING CMD HMD1 no N 78 . 6348 BCL 79 . SING CMD HMD2 no N 79 . 6348 BCL 80 . SING CMD HMD3 no N 80 . 6348 BCL 81 . DOUB CAD OBD no N 81 . 6348 BCL 82 . SING CAD CBD no N 82 . 6348 BCL 83 . SING CBD CGD no N 83 . 6348 BCL 84 . SING CBD HBD no N 84 . 6348 BCL 85 . DOUB CGD O1D no N 85 . 6348 BCL 86 . SING CGD O2D no N 86 . 6348 BCL 87 . SING O2D CED no N 87 . 6348 BCL 88 . SING CED HED1 no N 88 . 6348 BCL 89 . SING CED HED2 no N 89 . 6348 BCL 90 . SING CED HED3 no N 90 . 6348 BCL 91 . SING C1 C2 no N 91 . 6348 BCL 92 . SING C1 H11 no N 92 . 6348 BCL 93 . SING C1 H12 no N 93 . 6348 BCL 94 . DOUB C2 C3 no E 94 . 6348 BCL 95 . SING C2 H2 no N 95 . 6348 BCL 96 . SING C3 C4 no N 96 . 6348 BCL 97 . SING C3 C5 no N 97 . 6348 BCL 98 . SING C4 H41 no N 98 . 6348 BCL 99 . SING C4 H42 no N 99 . 6348 BCL 100 . SING C4 H43 no N 100 . 6348 BCL 101 . SING C5 C6 no N 101 . 6348 BCL 102 . SING C5 H51 no N 102 . 6348 BCL 103 . SING C5 H52 no N 103 . 6348 BCL 104 . SING C6 C7 no N 104 . 6348 BCL 105 . SING C6 H61 no N 105 . 6348 BCL 106 . SING C6 H62 no N 106 . 6348 BCL 107 . SING C7 C8 no N 107 . 6348 BCL 108 . SING C7 H71 no N 108 . 6348 BCL 109 . SING C7 H72 no N 109 . 6348 BCL 110 . SING C8 C9 no N 110 . 6348 BCL 111 . SING C8 C10 no N 111 . 6348 BCL 112 . SING C8 H8 no N 112 . 6348 BCL 113 . SING C9 H91 no N 113 . 6348 BCL 114 . SING C9 H92 no N 114 . 6348 BCL 115 . SING C9 H93 no N 115 . 6348 BCL 116 . SING C10 C11 no N 116 . 6348 BCL 117 . SING C10 H101 no N 117 . 6348 BCL 118 . SING C10 H102 no N 118 . 6348 BCL 119 . SING C11 C12 no N 119 . 6348 BCL 120 . SING C11 H111 no N 120 . 6348 BCL 121 . SING C11 H112 no N 121 . 6348 BCL 122 . SING C12 C13 no N 122 . 6348 BCL 123 . SING C12 H121 no N 123 . 6348 BCL 124 . SING C12 H122 no N 124 . 6348 BCL 125 . SING C13 C14 no N 125 . 6348 BCL 126 . SING C13 C15 no N 126 . 6348 BCL 127 . SING C13 H13 no N 127 . 6348 BCL 128 . SING C14 H141 no N 128 . 6348 BCL 129 . SING C14 H142 no N 129 . 6348 BCL 130 . SING C14 H143 no N 130 . 6348 BCL 131 . SING C15 C16 no N 131 . 6348 BCL 132 . SING C15 H151 no N 132 . 6348 BCL 133 . SING C15 H152 no N 133 . 6348 BCL 134 . SING C16 C17 no N 134 . 6348 BCL 135 . SING C16 H161 no N 135 . 6348 BCL 136 . SING C16 H162 no N 136 . 6348 BCL 137 . SING C17 C18 no N 137 . 6348 BCL 138 . SING C17 H171 no N 138 . 6348 BCL 139 . SING C17 H172 no N 139 . 6348 BCL 140 . SING C18 C19 no N 140 . 6348 BCL 141 . SING C18 C20 no N 141 . 6348 BCL 142 . SING C18 H18 no N 142 . 6348 BCL 143 . SING C19 H191 no N 143 . 6348 BCL 144 . SING C19 H192 no N 144 . 6348 BCL 145 . SING C19 H193 no N 145 . 6348 BCL 146 . SING C20 H201 no N 146 . 6348 BCL 147 . SING C20 H202 no N 147 . 6348 BCL 148 . SING C20 H203 no N 148 . 6348 BCL stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6348 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details 'Solid state NMR in combination with pattern labeling.' _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 alpha-subunit . . . 1 $Alpha-subunit . . . . . . . . . . 6348 1 2 Beta-subunit . . . 2 $Beta-subunit . . . . . . . . . . 6348 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions _Sample_condition_list.Entry_ID 6348 _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 . . n/a 6348 1 temperature 253 0.1 K 6348 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 6348 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AV _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6348 _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 AV . 750 . . . 6348 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 6348 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_conditions . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6348 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6348 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID N 15 Tyrosine(HCl) nitrogen . . . . ppm 0 external direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6348 1 C 13 Tyrosine(HCl) 'Carbonyl carbon' . . . . ppm 0 external direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6348 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_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 6348 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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 'sequence A-subunit MNQGKIWTVVNPAIGIPALLGSVTVIAILVHLAILSHTTWFPAYWQGGVKKAA' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6348 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 MET N N 15 87.6 0.3 . . . . . . . . . . 6348 1 2 . 1 1 1 1 MET CA C 13 55.3 0.3 . . . . . . . . . . 6348 1 3 . 1 1 1 1 MET C C 13 169.8 0.3 . . . . . . . . . . 6348 1 4 . 1 1 1 1 MET CB C 13 31.2 0.3 . . . . . . . . . . 6348 1 5 . 1 1 1 1 MET CG C 13 27.8 0.3 . . . . . . . . . . 6348 1 6 . 1 1 2 2 ASN N N 15 123.5 0.3 . . . . . . . . . . 6348 1 7 . 1 1 2 2 ASN CA C 13 46.8 0.3 . . . . . . . . . . 6348 1 8 . 1 1 2 2 ASN C C 13 172.4 0.3 . . . . . . . . . . 6348 1 9 . 1 1 2 2 ASN CB C 13 34.9 0.3 . . . . . . . . . . 6348 1 10 . 1 1 3 3 GLN N N 15 112.8 0.3 . . . . . . . . . . 6348 1 11 . 1 1 3 3 GLN CA C 13 53.7 0.3 . . . . . . . . . . 6348 1 12 . 1 1 4 4 GLY N N 15 104.7 0.3 . . . . . . . . . . 6348 1 13 . 1 1 4 4 GLY CA C 13 42.6 0.3 . . . . . . . . . . 6348 1 14 . 1 1 4 4 GLY C C 13 170.9 0.3 . . . . . . . . . . 6348 1 15 . 1 1 5 5 LYS N N 15 113.6 0.3 . . . . . . . . . . 6348 1 16 . 1 1 6 6 ILE CA C 13 57.6 0.3 . . . . . . . . . . 6348 1 17 . 1 1 6 6 ILE C C 13 174.0 0.3 . . . . . . . . . . 6348 1 18 . 1 1 6 6 ILE CB C 13 36.5 0.3 . . . . . . . . . . 6348 1 19 . 1 1 6 6 ILE CG2 C 13 14.1 0.3 . . . . . . . . . . 6348 1 20 . 1 1 6 6 ILE CG1 C 13 25.3 0.3 . . . . . . . . . . 6348 1 21 . 1 1 6 6 ILE CD1 C 13 9.0 0.3 . . . . . . . . . . 6348 1 22 . 1 1 7 7 TRP N N 15 121.0 0.3 . . . . . . . . . . 6348 1 23 . 1 1 7 7 TRP CA C 13 51.4 0.3 . . . . . . . . . . 6348 1 24 . 1 1 7 7 TRP C C 13 172.0 0.3 . . . . . . . . . . 6348 1 25 . 1 1 7 7 TRP CB C 13 24.1 0.3 . . . . . . . . . . 6348 1 26 . 1 1 7 7 TRP CG C 13 109.1 0.3 . . . . . . . . . . 6348 1 27 . 1 1 7 7 TRP CD1 C 13 125.5 0.3 . . . . . . . . . . 6348 1 28 . 1 1 7 7 TRP NE1 N 15 135.6 0.3 . . . . . . . . . . 6348 1 29 . 1 1 7 7 TRP CE2 C 13 137.7 0.3 . . . . . . . . . . 6348 1 30 . 1 1 8 8 THR N N 15 110.2 0.3 . . . . . . . . . . 6348 1 31 . 1 1 8 8 THR CA C 13 56.7 0.3 . . . . . . . . . . 6348 1 32 . 1 1 8 8 THR C C 13 174.4 0.3 . . . . . . . . . . 6348 1 33 . 1 1 8 8 THR CB C 13 64.1 0.3 . . . . . . . . . . 6348 1 34 . 1 1 8 8 THR CG2 C 13 17.8 0.3 . . . . . . . . . . 6348 1 35 . 1 1 10 10 VAL N N 15 120.5 0.3 . . . . . . . . . . 6348 1 36 . 1 1 10 10 VAL CA C 13 57.2 0.3 . . . . . . . . . . 6348 1 37 . 1 1 10 10 VAL C C 13 170.3 0.3 . . . . . . . . . . 6348 1 38 . 1 1 10 10 VAL CB C 13 29.2 0.3 . . . . . . . . . . 6348 1 39 . 1 1 10 10 VAL CG1 C 13 17.7 0.3 . . . . . . . . . . 6348 1 40 . 1 1 10 10 VAL CG2 C 13 19.0 0.3 . . . . . . . . . . 6348 1 41 . 1 1 11 11 ASN N N 15 125.0 0.3 . . . . . . . . . . 6348 1 42 . 1 1 11 11 ASN CA C 13 48.0 0.3 . . . . . . . . . . 6348 1 43 . 1 1 11 11 ASN C C 13 173.6 0.3 . . . . . . . . . . 6348 1 44 . 1 1 11 11 ASN CB C 13 37.6 0.3 . . . . . . . . . . 6348 1 45 . 1 1 11 11 ASN CG C 13 176.3 0.3 . . . . . . . . . . 6348 1 46 . 1 1 12 12 PRO N N 15 144.8 0.3 . . . . . . . . . . 6348 1 47 . 1 1 12 12 PRO CA C 13 61.5 0.3 . . . . . . . . . . 6348 1 48 . 1 1 12 12 PRO C C 13 172.9 0.3 . . . . . . . . . . 6348 1 49 . 1 1 12 12 PRO CB C 13 28.6 0.3 . . . . . . . . . . 6348 1 50 . 1 1 12 12 PRO CG C 13 22.9 0.3 . . . . . . . . . . 6348 1 51 . 1 1 12 12 PRO CD C 13 47.5 0.3 . . . . . . . . . . 6348 1 52 . 1 1 13 13 ALA N N 15 115.3 0.3 . . . . . . . . . . 6348 1 53 . 1 1 13 13 ALA CA C 13 51.5 0.3 . . . . . . . . . . 6348 1 54 . 1 1 13 13 ALA C C 13 177.1 0.3 . . . . . . . . . . 6348 1 55 . 1 1 13 13 ALA CB C 13 14.7 0.3 . . . . . . . . . . 6348 1 56 . 1 1 14 14 ILE N N 15 119.7 0.3 . . . . . . . . . . 6348 1 57 . 1 1 14 14 ILE CA C 13 61.1 0.3 . . . . . . . . . . 6348 1 58 . 1 1 14 14 ILE C C 13 174.6 0.3 . . . . . . . . . . 6348 1 59 . 1 1 14 14 ILE CB C 13 33.6 0.3 . . . . . . . . . . 6348 1 60 . 1 1 14 14 ILE CG2 C 13 14.5 0.3 . . . . . . . . . . 6348 1 61 . 1 1 14 14 ILE CG1 C 13 22.6 0.3 . . . . . . . . . . 6348 1 62 . 1 1 14 14 ILE CD1 C 13 12.0 0.3 . . . . . . . . . . 6348 1 63 . 1 1 15 15 GLY N N 15 105.0 0.3 . . . . . . . . . . 6348 1 64 . 1 1 15 15 GLY CA C 13 43.9 0.3 . . . . . . . . . . 6348 1 65 . 1 1 15 15 GLY C C 13 170.1 0.3 . . . . . . . . . . 6348 1 66 . 1 1 16 16 ILE N N 15 117.3 0.3 . . . . . . . . . . 6348 1 67 . 1 1 16 16 ILE CA C 13 62.9 0.3 . . . . . . . . . . 6348 1 68 . 1 1 16 16 ILE C C 13 171.4 0.3 . . . . . . . . . . 6348 1 69 . 1 1 16 16 ILE CB C 13 30.2 0.3 . . . . . . . . . . 6348 1 70 . 1 1 16 16 ILE CG2 C 13 12.7 0.3 . . . . . . . . . . 6348 1 71 . 1 1 16 16 ILE CG1 C 13 24.0 0.3 . . . . . . . . . . 6348 1 72 . 1 1 16 16 ILE CD1 C 13 8.8 0.3 . . . . . . . . . . 6348 1 73 . 1 1 17 17 PRO N N 15 131.7 0.3 . . . . . . . . . . 6348 1 74 . 1 1 17 17 PRO CA C 13 62.5 0.3 . . . . . . . . . . 6348 1 75 . 1 1 17 17 PRO C C 13 173.9 0.3 . . . . . . . . . . 6348 1 76 . 1 1 17 17 PRO CB C 13 28.2 0.3 . . . . . . . . . . 6348 1 77 . 1 1 17 17 PRO CG C 13 25.4 0.3 . . . . . . . . . . 6348 1 78 . 1 1 17 17 PRO CD C 13 45.5 0.3 . . . . . . . . . . 6348 1 79 . 1 1 18 18 ALA CA C 13 51.3 0.3 . . . . . . . . . . 6348 1 80 . 1 1 18 18 ALA CB C 13 14.9 0.3 . . . . . . . . . . 6348 1 81 . 1 1 19 19 LEU CB C 13 37.2 0.3 . . . . . . . . . . 6348 1 82 . 1 1 19 19 LEU CG C 13 22.0 0.3 . . . . . . . . . . 6348 1 83 . 1 1 19 19 LEU CD1 C 13 20.0 0.3 . . . . . . . . . . 6348 1 84 . 1 1 19 19 LEU CD2 C 13 18.5 0.3 . . . . . . . . . . 6348 1 85 . 1 1 20 20 LEU N N 15 120.2 0.3 . . . . . . . . . . 6348 1 86 . 1 1 20 20 LEU CA C 13 49.6 0.3 . . . . . . . . . . 6348 1 87 . 1 1 20 20 LEU C C 13 174.5 0.3 . . . . . . . . . . 6348 1 88 . 1 1 20 20 LEU CB C 13 41.5 0.3 . . . . . . . . . . 6348 1 89 . 1 1 20 20 LEU CG C 13 23.6 0.3 . . . . . . . . . . 6348 1 90 . 1 1 20 20 LEU CD1 C 13 23.6 0.3 . . . . . . . . . . 6348 1 91 . 1 1 20 20 LEU CD2 C 13 18.6 0.3 . . . . . . . . . . 6348 1 92 . 1 1 21 21 GLY N N 15 108.8 0.3 . . . . . . . . . . 6348 1 93 . 1 1 21 21 GLY CA C 13 44.3 0.3 . . . . . . . . . . 6348 1 94 . 1 1 21 21 GLY C C 13 172.1 0.3 . . . . . . . . . . 6348 1 95 . 1 1 22 22 SER N N 15 118.8 0.3 . . . . . . . . . . 6348 1 96 . 1 1 22 22 SER CA C 13 59.8 0.3 . . . . . . . . . . 6348 1 97 . 1 1 22 22 SER C C 13 171.5 0.3 . . . . . . . . . . 6348 1 98 . 1 1 22 22 SER CB C 13 60.7 0.3 . . . . . . . . . . 6348 1 99 . 1 1 23 23 VAL N N 15 120.6 0.3 . . . . . . . . . . 6348 1 100 . 1 1 23 23 VAL CA C 13 63.9 0.3 . . . . . . . . . . 6348 1 101 . 1 1 23 23 VAL C C 13 173.3 0.3 . . . . . . . . . . 6348 1 102 . 1 1 23 23 VAL CB C 13 29.1 0.3 . . . . . . . . . . 6348 1 103 . 1 1 23 23 VAL CG1 C 13 18.3 0.3 . . . . . . . . . . 6348 1 104 . 1 1 23 23 VAL CG2 C 13 19.1 0.3 . . . . . . . . . . 6348 1 105 . 1 1 24 24 THR N N 15 115.0 0.3 . . . . . . . . . . 6348 1 106 . 1 1 24 24 THR CA C 13 64.1 0.3 . . . . . . . . . . 6348 1 107 . 1 1 24 24 THR CB C 13 65.2 0.3 . . . . . . . . . . 6348 1 108 . 1 1 25 25 VAL N N 15 122.9 0.3 . . . . . . . . . . 6348 1 109 . 1 1 25 25 VAL CA C 13 62.7 0.3 . . . . . . . . . . 6348 1 110 . 1 1 25 25 VAL C C 13 175.3 0.3 . . . . . . . . . . 6348 1 111 . 1 1 25 25 VAL CG1 C 13 17.6 0.3 . . . . . . . . . . 6348 1 112 . 1 1 25 25 VAL CG2 C 13 19.1 0.3 . . . . . . . . . . 6348 1 113 . 1 1 26 26 ILE N N 15 124.0 0.3 . . . . . . . . . . 6348 1 114 . 1 1 26 26 ILE CA C 13 58.4 0.3 . . . . . . . . . . 6348 1 115 . 1 1 26 26 ILE C C 13 170.4 0.3 . . . . . . . . . . 6348 1 116 . 1 1 26 26 ILE CB C 13 33.4 0.3 . . . . . . . . . . 6348 1 117 . 1 1 26 26 ILE CG2 C 13 12.3 0.3 . . . . . . . . . . 6348 1 118 . 1 1 26 26 ILE CG1 C 13 25.2 0.3 . . . . . . . . . . 6348 1 119 . 1 1 26 26 ILE CD1 C 13 10.45 0.3 . . . . . . . . . . 6348 1 120 . 1 1 27 27 ALA N N 15 120.8 0.3 . . . . . . . . . . 6348 1 121 . 1 1 27 27 ALA CA C 13 51.5 0.3 . . . . . . . . . . 6348 1 122 . 1 1 27 27 ALA C C 13 177.2 0.3 . . . . . . . . . . 6348 1 123 . 1 1 27 27 ALA CB C 13 15.3 0.3 . . . . . . . . . . 6348 1 124 . 1 1 28 28 ILE N N 15 119.3 0.3 . . . . . . . . . . 6348 1 125 . 1 1 28 28 ILE CA C 13 63.3 0.3 . . . . . . . . . . 6348 1 126 . 1 1 28 28 ILE C C 13 172.4 0.3 . . . . . . . . . . 6348 1 127 . 1 1 28 28 ILE CB C 13 34.3 0.3 . . . . . . . . . . 6348 1 128 . 1 1 28 28 ILE CG2 C 13 13.0 0.3 . . . . . . . . . . 6348 1 129 . 1 1 28 28 ILE CG1 C 13 26.3 0.3 . . . . . . . . . . 6348 1 130 . 1 1 28 28 ILE CD1 C 13 9.0 0.3 . . . . . . . . . . 6348 1 131 . 1 1 29 29 LEU N N 15 120.5 0.3 . . . . . . . . . . 6348 1 132 . 1 1 29 29 LEU CA C 13 54.3 0.3 . . . . . . . . . . 6348 1 133 . 1 1 29 29 LEU CB C 13 37.5 0.3 . . . . . . . . . . 6348 1 134 . 1 1 29 29 LEU CG C 13 22.6 0.3 . . . . . . . . . . 6348 1 135 . 1 1 29 29 LEU CD1 C 13 17.7 0.3 . . . . . . . . . . 6348 1 136 . 1 1 29 29 LEU CD2 C 13 19.1 0.3 . . . . . . . . . . 6348 1 137 . 1 1 30 30 VAL N N 15 118.3 0.3 . . . . . . . . . . 6348 1 138 . 1 1 30 30 VAL CA C 13 63.2 0.3 . . . . . . . . . . 6348 1 139 . 1 1 30 30 VAL C C 13 173.5 0.3 . . . . . . . . . . 6348 1 140 . 1 1 30 30 VAL CB C 13 26.9 0.3 . . . . . . . . . . 6348 1 141 . 1 1 30 30 VAL CG1 C 13 15.1 0.3 . . . . . . . . . . 6348 1 142 . 1 1 30 30 VAL CG2 C 13 17.4 0.3 . . . . . . . . . . 6348 1 143 . 1 1 31 31 HIS N N 15 112.4 0.3 . . . . . . . . . . 6348 1 144 . 1 1 31 31 HIS CA C 13 58.5 0.3 . . . . . . . . . . 6348 1 145 . 1 1 31 31 HIS C C 13 173.0 0.3 . . . . . . . . . . 6348 1 146 . 1 1 31 31 HIS CB C 13 23.4 0.3 . . . . . . . . . . 6348 1 147 . 1 1 31 31 HIS CG C 13 125.1 0.3 . . . . . . . . . . 6348 1 148 . 1 1 31 31 HIS CD2 C 13 118.2 0.3 . . . . . . . . . . 6348 1 149 . 1 1 31 31 HIS NE2 N 15 168.1 0.3 . . . . . . . . . . 6348 1 150 . 1 1 32 32 LEU CA C 13 53.8 0.3 . . . . . . . . . . 6348 1 151 . 1 1 32 32 LEU C C 13 173.7 0.3 . . . . . . . . . . 6348 1 152 . 1 1 32 32 LEU CB C 13 38.0 0.3 . . . . . . . . . . 6348 1 153 . 1 1 32 32 LEU CG C 13 23.2 0.3 . . . . . . . . . . 6348 1 154 . 1 1 32 32 LEU CD1 C 13 16.5 0.3 . . . . . . . . . . 6348 1 155 . 1 1 32 32 LEU CD2 C 13 21.6 0.3 . . . . . . . . . . 6348 1 156 . 1 1 33 33 ALA N N 15 120.4 0.3 . . . . . . . . . . 6348 1 157 . 1 1 33 33 ALA CA C 13 51.6 0.3 . . . . . . . . . . 6348 1 158 . 1 1 33 33 ALA C C 13 176.4 0.3 . . . . . . . . . . 6348 1 159 . 1 1 33 33 ALA CB C 13 13.2 0.3 . . . . . . . . . . 6348 1 160 . 1 1 34 34 ILE N N 15 121.4 0.3 . . . . . . . . . . 6348 1 161 . 1 1 34 34 ILE CA C 13 62.4 0.3 . . . . . . . . . . 6348 1 162 . 1 1 34 34 ILE C C 13 172.9 0.3 . . . . . . . . . . 6348 1 163 . 1 1 34 34 ILE CB C 13 33.7 0.3 . . . . . . . . . . 6348 1 164 . 1 1 34 34 ILE CG2 C 13 13.3 0.3 . . . . . . . . . . 6348 1 165 . 1 1 34 34 ILE CG1 C 13 25.3 0.3 . . . . . . . . . . 6348 1 166 . 1 1 34 34 ILE CD1 C 13 10.6 0.3 . . . . . . . . . . 6348 1 167 . 1 1 35 35 LEU N N 15 119.0 0.3 . . . . . . . . . . 6348 1 168 . 1 1 35 35 LEU CA C 13 54.4 0.3 . . . . . . . . . . 6348 1 169 . 1 1 35 35 LEU CB C 13 37.9 0.3 . . . . . . . . . . 6348 1 170 . 1 1 35 35 LEU CG C 13 22.7 0.3 . . . . . . . . . . 6348 1 171 . 1 1 35 35 LEU CD1 C 13 17.8 0.3 . . . . . . . . . . 6348 1 172 . 1 1 35 35 LEU CD2 C 13 20.6 0.3 . . . . . . . . . . 6348 1 173 . 1 1 36 36 SER N N 15 114.9 0.3 . . . . . . . . . . 6348 1 174 . 1 1 36 36 SER CA C 13 58.3 0.3 . . . . . . . . . . 6348 1 175 . 1 1 36 36 SER C C 13 173.1 0.3 . . . . . . . . . . 6348 1 176 . 1 1 36 36 SER CB C 13 59.8 0.3 . . . . . . . . . . 6348 1 177 . 1 1 38 38 THR N N 15 105.0 0.3 . . . . . . . . . . 6348 1 178 . 1 1 38 38 THR CA C 13 56.1 0.3 . . . . . . . . . . 6348 1 179 . 1 1 38 38 THR C C 13 170.6 0.3 . . . . . . . . . . 6348 1 180 . 1 1 38 38 THR CB C 13 70.6 0.3 . . . . . . . . . . 6348 1 181 . 1 1 39 39 THR N N 15 107.2 0.3 . . . . . . . . . . 6348 1 182 . 1 1 39 39 THR CA C 13 56.0 0.3 . . . . . . . . . . 6348 1 183 . 1 1 39 39 THR C C 13 169.0 0.3 . . . . . . . . . . 6348 1 184 . 1 1 39 39 THR CB C 13 64.1 0.3 . . . . . . . . . . 6348 1 185 . 1 1 40 40 TRP N N 15 118.6 0.3 . . . . . . . . . . 6348 1 186 . 1 1 40 40 TRP CA C 13 53.5 0.3 . . . . . . . . . . 6348 1 187 . 1 1 40 40 TRP C C 13 173.7 0.3 . . . . . . . . . . 6348 1 188 . 1 1 40 40 TRP CB C 13 25.9 0.3 . . . . . . . . . . 6348 1 189 . 1 1 40 40 TRP CG C 13 108.9 0.3 . . . . . . . . . . 6348 1 190 . 1 1 40 40 TRP CD1 C 13 119.7 0.3 . . . . . . . . . . 6348 1 191 . 1 1 40 40 TRP NE1 N 15 125.2 0.3 . . . . . . . . . . 6348 1 192 . 1 1 40 40 TRP CE2 C 13 134.9 0.3 . . . . . . . . . . 6348 1 193 . 1 1 41 41 PHE N N 15 122.4 0.3 . . . . . . . . . . 6348 1 194 . 1 1 41 41 PHE CA C 13 54.9 0.3 . . . . . . . . . . 6348 1 195 . 1 1 41 41 PHE C C 13 169.9 0.3 . . . . . . . . . . 6348 1 196 . 1 1 41 41 PHE CB C 13 30.8 0.3 . . . . . . . . . . 6348 1 197 . 1 1 41 41 PHE CG C 13 134.7 0.3 . . . . . . . . . . 6348 1 198 . 1 1 42 42 PRO N N 15 135.3 0.3 . . . . . . . . . . 6348 1 199 . 1 1 42 42 PRO CA C 13 63.0 0.3 . . . . . . . . . . 6348 1 200 . 1 1 42 42 PRO C C 13 174.5 0.3 . . . . . . . . . . 6348 1 201 . 1 1 42 42 PRO CB C 13 28.0 0.3 . . . . . . . . . . 6348 1 202 . 1 1 42 42 PRO CG C 13 25.0 0.3 . . . . . . . . . . 6348 1 203 . 1 1 42 42 PRO CD C 13 46.1 0.3 . . . . . . . . . . 6348 1 204 . 1 1 43 43 ALA N N 15 120.8 0.3 . . . . . . . . . . 6348 1 205 . 1 1 43 43 ALA CA C 13 50.4 0.3 . . . . . . . . . . 6348 1 206 . 1 1 43 43 ALA C C 13 178.8 0.3 . . . . . . . . . . 6348 1 207 . 1 1 43 43 ALA CB C 13 14.9 0.3 . . . . . . . . . . 6348 1 208 . 1 1 44 44 TYR N N 15 124.1 0.3 . . . . . . . . . . 6348 1 209 . 1 1 44 44 TYR CA C 13 51.6 0.3 . . . . . . . . . . 6348 1 210 . 1 1 44 44 TYR C C 13 177.2 0.3 . . . . . . . . . . 6348 1 211 . 1 1 44 44 TYR CB C 13 44.2 0.3 . . . . . . . . . . 6348 1 212 . 1 1 45 45 TRP N N 15 118.6 0.3 . . . . . . . . . . 6348 1 213 . 1 1 45 45 TRP CA C 13 54.0 0.3 . . . . . . . . . . 6348 1 214 . 1 1 45 45 TRP C C 13 173.6 0.3 . . . . . . . . . . 6348 1 215 . 1 1 45 45 TRP CB C 13 25.8 0.3 . . . . . . . . . . 6348 1 216 . 1 1 45 45 TRP CG C 13 105.3 0.3 . . . . . . . . . . 6348 1 217 . 1 1 45 45 TRP CD1 C 13 126.1 0.3 . . . . . . . . . . 6348 1 218 . 1 1 45 45 TRP NE1 N 15 133.7 0.3 . . . . . . . . . . 6348 1 219 . 1 1 45 45 TRP CE2 C 13 136.3 0.3 . . . . . . . . . . 6348 1 stop_ save_ save_assigned_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 6348 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions _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 'sequence B-subunit ATLTAEQSEELHKYVIDGTRVFLGLALVAHFLAFSATPWLH' _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6348 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 ALA N N 15 77.1 0.3 . . . . . . . . . . 6348 2 2 . 2 2 1 1 ALA CA C 13 47.5 0.3 . . . . . . . . . . 6348 2 3 . 2 2 1 1 ALA C C 13 171.2 0.3 . . . . . . . . . . 6348 2 4 . 2 2 1 1 ALA CB C 13 16.3 0.3 . . . . . . . . . . 6348 2 5 . 2 2 2 2 THR N N 15 108.9 0.3 . . . . . . . . . . 6348 2 6 . 2 2 2 2 THR CA C 13 58.8 0.3 . . . . . . . . . . 6348 2 7 . 2 2 2 2 THR C C 13 170.3 0.3 . . . . . . . . . . 6348 2 8 . 2 2 2 2 THR CB C 13 66.0 0.3 . . . . . . . . . . 6348 2 9 . 2 2 2 2 THR CG2 C 13 17.1 0.3 . . . . . . . . . . 6348 2 10 . 2 2 3 3 LEU N N 15 115.9 0.3 . . . . . . . . . . 6348 2 11 . 2 2 3 3 LEU CA C 13 54.4 0.3 . . . . . . . . . . 6348 2 12 . 2 2 3 3 LEU C C 13 177.1 0.3 . . . . . . . . . . 6348 2 13 . 2 2 3 3 LEU CB C 13 38.3 0.3 . . . . . . . . . . 6348 2 14 . 2 2 3 3 LEU CG C 13 24.1 0.3 . . . . . . . . . . 6348 2 15 . 2 2 3 3 LEU CD1 C 13 22.1 0.3 . . . . . . . . . . 6348 2 16 . 2 2 3 3 LEU CD2 C 13 18.4 0.3 . . . . . . . . . . 6348 2 17 . 2 2 4 4 THR N N 15 106.1 0.3 . . . . . . . . . . 6348 2 18 . 2 2 4 4 THR CA C 13 58.7 0.3 . . . . . . . . . . 6348 2 19 . 2 2 4 4 THR C C 13 170.6 0.3 . . . . . . . . . . 6348 2 20 . 2 2 4 4 THR CB C 13 66.8 0.3 . . . . . . . . . . 6348 2 21 . 2 2 4 4 THR CG2 C 13 16.8 0.3 . . . . . . . . . . 6348 2 22 . 2 2 5 5 ALA N N 15 118.0 0.3 . . . . . . . . . . 6348 2 23 . 2 2 5 5 ALA CA C 13 51.5 0.3 . . . . . . . . . . 6348 2 24 . 2 2 5 5 ALA CB C 13 14.3 0.3 . . . . . . . . . . 6348 2 25 . 2 2 6 6 GLU N N 15 118.1 0.3 . . . . . . . . . . 6348 2 26 . 2 2 6 6 GLU CA C 13 54.1 0.3 . . . . . . . . . . 6348 2 27 . 2 2 6 6 GLU C C 13 176.1 0.3 . . . . . . . . . . 6348 2 28 . 2 2 6 6 GLU CB C 13 25.9 0.3 . . . . . . . . . . 6348 2 29 . 2 2 6 6 GLU CG C 13 30.5 0.3 . . . . . . . . . . 6348 2 30 . 2 2 7 7 GLN N N 15 120.9 0.3 . . . . . . . . . . 6348 2 31 . 2 2 7 7 GLN CA C 13 48.2 0.3 . . . . . . . . . . 6348 2 32 . 2 2 7 7 GLN C C 13 174.0 0.3 . . . . . . . . . . 6348 2 33 . 2 2 7 7 GLN CB C 13 21.8 0.3 . . . . . . . . . . 6348 2 34 . 2 2 7 7 GLN CG C 13 26.8 0.3 . . . . . . . . . . 6348 2 35 . 2 2 8 8 SER N N 15 110.2 0.3 . . . . . . . . . . 6348 2 36 . 2 2 8 8 SER CA C 13 57.3 0.3 . . . . . . . . . . 6348 2 37 . 2 2 8 8 SER C C 13 173.6 0.3 . . . . . . . . . . 6348 2 38 . 2 2 8 8 SER CB C 13 59.6 0.3 . . . . . . . . . . 6348 2 39 . 2 2 10 10 GLU N N 15 117.2 0.3 . . . . . . . . . . 6348 2 40 . 2 2 10 10 GLU CA C 13 55.1 0.3 . . . . . . . . . . 6348 2 41 . 2 2 10 10 GLU C C 13 178.3 0.3 . . . . . . . . . . 6348 2 42 . 2 2 10 10 GLU CB C 13 25.2 0.3 . . . . . . . . . . 6348 2 43 . 2 2 10 10 GLU CG C 13 30.8 0.3 . . . . . . . . . . 6348 2 44 . 2 2 12 12 HIS N N 15 119.4 0.3 . . . . . . . . . . 6348 2 45 . 2 2 12 12 HIS CA C 13 56.0 0.3 . . . . . . . . . . 6348 2 46 . 2 2 12 12 HIS C C 13 173.8 0.3 . . . . . . . . . . 6348 2 47 . 2 2 12 12 HIS CB C 13 27.6 0.3 . . . . . . . . . . 6348 2 48 . 2 2 12 12 HIS CG C 13 132.9 0.3 . . . . . . . . . . 6348 2 49 . 2 2 12 12 HIS CD2 C 13 113.5 0.3 . . . . . . . . . . 6348 2 50 . 2 2 12 12 HIS NE2 N 15 166.4 0.3 . . . . . . . . . . 6348 2 51 . 2 2 13 13 LYS N N 15 114.5 0.3 . . . . . . . . . . 6348 2 52 . 2 2 13 13 LYS CA C 13 50.4 0.3 . . . . . . . . . . 6348 2 53 . 2 2 13 13 LYS C C 13 170.7 0.3 . . . . . . . . . . 6348 2 54 . 2 2 13 13 LYS CB C 13 31.0 0.3 . . . . . . . . . . 6348 2 55 . 2 2 13 13 LYS CG C 13 23.4 0.3 . . . . . . . . . . 6348 2 56 . 2 2 13 13 LYS CD C 13 27.8 0.3 . . . . . . . . . . 6348 2 57 . 2 2 15 15 VAL N N 15 114.2 0.3 . . . . . . . . . . 6348 2 58 . 2 2 15 15 VAL CA C 13 62.1 0.3 . . . . . . . . . . 6348 2 59 . 2 2 15 15 VAL CB C 13 27.7 0.3 . . . . . . . . . . 6348 2 60 . 2 2 15 15 VAL CG1 C 13 19.0 0.3 . . . . . . . . . . 6348 2 61 . 2 2 15 15 VAL CG2 C 13 17.1 0.3 . . . . . . . . . . 6348 2 62 . 2 2 16 16 ILE N N 15 123.6 0.3 . . . . . . . . . . 6348 2 63 . 2 2 16 16 ILE CA C 13 57.6 0.3 . . . . . . . . . . 6348 2 64 . 2 2 16 16 ILE C C 13 174.8 0.3 . . . . . . . . . . 6348 2 65 . 2 2 16 16 ILE CB C 13 31.1 0.3 . . . . . . . . . . 6348 2 66 . 2 2 16 16 ILE CG2 C 13 22.1 0.3 . . . . . . . . . . 6348 2 67 . 2 2 16 16 ILE CG1 C 13 12.9 0.3 . . . . . . . . . . 6348 2 68 . 2 2 16 16 ILE CD1 C 13 2.7 0.3 . . . . . . . . . . 6348 2 69 . 2 2 17 17 ASP N N 15 115.6 0.3 . . . . . . . . . . 6348 2 70 . 2 2 17 17 ASP CA C 13 50.0 0.3 . . . . . . . . . . 6348 2 71 . 2 2 17 17 ASP C C 13 173.6 0.3 . . . . . . . . . . 6348 2 72 . 2 2 17 17 ASP CB C 13 37.6 0.3 . . . . . . . . . . 6348 2 73 . 2 2 18 18 GLY N N 15 105.5 0.3 . . . . . . . . . . 6348 2 74 . 2 2 18 18 GLY CA C 13 44.2 0.3 . . . . . . . . . . 6348 2 75 . 2 2 18 18 GLY C C 13 170.8 0.3 . . . . . . . . . . 6348 2 76 . 2 2 19 19 THR N N 15 106.4 0.3 . . . . . . . . . . 6348 2 77 . 2 2 19 19 THR CA C 13 58.0 0.3 . . . . . . . . . . 6348 2 78 . 2 2 19 19 THR C C 13 176.0 0.3 . . . . . . . . . . 6348 2 79 . 2 2 19 19 THR CB C 13 65.8 0.3 . . . . . . . . . . 6348 2 80 . 2 2 19 19 THR CG2 C 13 17.5 0.3 . . . . . . . . . . 6348 2 81 . 2 2 20 20 ARG CA C 13 56.9 0.3 . . . . . . . . . . 6348 2 82 . 2 2 20 20 ARG C C 13 171.4 0.3 . . . . . . . . . . 6348 2 83 . 2 2 20 20 ARG CB C 13 26.8 0.3 . . . . . . . . . . 6348 2 84 . 2 2 20 20 ARG CG C 13 25.5 0.3 . . . . . . . . . . 6348 2 85 . 2 2 20 20 ARG CD C 13 41.1 0.3 . . . . . . . . . . 6348 2 86 . 2 2 20 20 ARG NE N 15 81.2 0.3 . . . . . . . . . . 6348 2 87 . 2 2 20 20 ARG CZ C 13 156.2 0.3 . . . . . . . . . . 6348 2 88 . 2 2 20 20 ARG NH1 N 15 76.6 0.3 . . . . . . . . . . 6348 2 89 . 2 2 20 20 ARG NH2 N 15 70.1 0.3 . . . . . . . . . . 6348 2 90 . 2 2 22 22 PHE N N 15 120.6 0.3 . . . . . . . . . . 6348 2 91 . 2 2 22 22 PHE CA C 13 54.4 0.3 . . . . . . . . . . 6348 2 92 . 2 2 22 22 PHE CB C 13 36.2 0.3 . . . . . . . . . . 6348 2 93 . 2 2 23 23 LEU CA C 13 53.9 0.3 . . . . . . . . . . 6348 2 94 . 2 2 23 23 LEU C C 13 174.5 0.3 . . . . . . . . . . 6348 2 95 . 2 2 23 23 LEU CB C 13 37.4 0.3 . . . . . . . . . . 6348 2 96 . 2 2 23 23 LEU CG C 13 23.9 0.3 . . . . . . . . . . 6348 2 97 . 2 2 23 23 LEU CD1 C 13 22.9 0.3 . . . . . . . . . . 6348 2 98 . 2 2 23 23 LEU CD2 C 13 18.8 0.3 . . . . . . . . . . 6348 2 99 . 2 2 24 24 GLY N N 15 106.3 0.3 . . . . . . . . . . 6348 2 100 . 2 2 24 24 GLY CA C 13 44.0 0.3 . . . . . . . . . . 6348 2 101 . 2 2 24 24 GLY C C 13 171.9 0.3 . . . . . . . . . . 6348 2 102 . 2 2 25 25 LEU N N 15 119.2 0.3 . . . . . . . . . . 6348 2 103 . 2 2 25 25 LEU CA C 13 54.0 0.3 . . . . . . . . . . 6348 2 104 . 2 2 25 25 LEU CB C 13 37.4 0.3 . . . . . . . . . . 6348 2 105 . 2 2 25 25 LEU CG C 13 23.6 0.3 . . . . . . . . . . 6348 2 106 . 2 2 25 25 LEU CD1 C 13 22.1 0.3 . . . . . . . . . . 6348 2 107 . 2 2 25 25 LEU CD2 C 13 19.5 0.3 . . . . . . . . . . 6348 2 108 . 2 2 26 26 ALA N N 15 120.8 0.3 . . . . . . . . . . 6348 2 109 . 2 2 26 26 ALA CA C 13 50.9 0.3 . . . . . . . . . . 6348 2 110 . 2 2 26 26 ALA CB C 13 13.9 0.3 . . . . . . . . . . 6348 2 111 . 2 2 27 27 LEU CA C 13 54.1 0.3 . . . . . . . . . . 6348 2 112 . 2 2 27 27 LEU CB C 13 37.5 0.3 . . . . . . . . . . 6348 2 113 . 2 2 28 28 VAL N N 15 120.2 0.3 . . . . . . . . . . 6348 2 114 . 2 2 28 28 VAL CA C 13 63.7 0.3 . . . . . . . . . . 6348 2 115 . 2 2 28 28 VAL C C 13 173.1 0.3 . . . . . . . . . . 6348 2 116 . 2 2 28 28 VAL CB C 13 27.4 0.3 . . . . . . . . . . 6348 2 117 . 2 2 28 28 VAL CG1 C 13 20.5 0.3 . . . . . . . . . . 6348 2 118 . 2 2 28 28 VAL CG2 C 13 17.6 0.3 . . . . . . . . . . 6348 2 119 . 2 2 29 29 ALA N N 15 120.3 0.3 . . . . . . . . . . 6348 2 120 . 2 2 29 29 ALA CA C 13 51.4 0.3 . . . . . . . . . . 6348 2 121 . 2 2 29 29 ALA C C 13 176.1 0.3 . . . . . . . . . . 6348 2 122 . 2 2 29 29 ALA CB C 13 14.4 0.3 . . . . . . . . . . 6348 2 123 . 2 2 30 30 HIS N N 15 113.1 0.3 . . . . . . . . . . 6348 2 124 . 2 2 30 30 HIS CA C 13 57.8 0.3 . . . . . . . . . . 6348 2 125 . 2 2 30 30 HIS C C 13 173.2 0.3 . . . . . . . . . . 6348 2 126 . 2 2 30 30 HIS CB C 13 23.4 0.3 . . . . . . . . . . 6348 2 127 . 2 2 30 30 HIS CG C 13 125.2 0.3 . . . . . . . . . . 6348 2 128 . 2 2 30 30 HIS CD2 C 13 118.8 0.3 . . . . . . . . . . 6348 2 129 . 2 2 30 30 HIS NE2 N 15 169.0 0.3 . . . . . . . . . . 6348 2 130 . 2 2 31 31 PHE N N 15 120.7 0.3 . . . . . . . . . . 6348 2 131 . 2 2 31 31 PHE CA C 13 59.6 0.3 . . . . . . . . . . 6348 2 132 . 2 2 31 31 PHE C C 13 173.5 0.3 . . . . . . . . . . 6348 2 133 . 2 2 31 31 PHE CB C 13 36.0 0.3 . . . . . . . . . . 6348 2 134 . 2 2 31 31 PHE CG C 13 136.2 0.3 . . . . . . . . . . 6348 2 135 . 2 2 32 32 LEU N N 15 117.4 0.3 . . . . . . . . . . 6348 2 136 . 2 2 32 32 LEU CA C 13 53.7 0.3 . . . . . . . . . . 6348 2 137 . 2 2 32 32 LEU CB C 13 38.3 0.3 . . . . . . . . . . 6348 2 138 . 2 2 32 32 LEU CG C 13 22.6 0.3 . . . . . . . . . . 6348 2 139 . 2 2 32 32 LEU CD1 C 13 20.4 0.3 . . . . . . . . . . 6348 2 140 . 2 2 32 32 LEU CD2 C 13 19.1 0.3 . . . . . . . . . . 6348 2 141 . 2 2 33 33 ALA N N 15 120.5 0.3 . . . . . . . . . . 6348 2 142 . 2 2 33 33 ALA CB C 13 15.5 0.3 . . . . . . . . . . 6348 2 143 . 2 2 33 33 ALA CA C 13 51.5 0.3 . . . . . . . . . . 6348 2 144 . 2 2 34 34 PHE N N 15 121.5 0.3 . . . . . . . . . . 6348 2 145 . 2 2 34 34 PHE CA C 13 58.3 0.3 . . . . . . . . . . 6348 2 146 . 2 2 34 34 PHE C C 13 175.8 0.3 . . . . . . . . . . 6348 2 147 . 2 2 34 34 PHE CB C 13 34.9 0.3 . . . . . . . . . . 6348 2 148 . 2 2 34 34 PHE CG C 13 134.7 0.3 . . . . . . . . . . 6348 2 149 . 2 2 35 35 SER N N 15 105.0 0.3 . . . . . . . . . . 6348 2 150 . 2 2 35 35 SER CA C 13 55.9 0.3 . . . . . . . . . . 6348 2 151 . 2 2 35 35 SER CB C 13 59.7 0.3 . . . . . . . . . . 6348 2 152 . 2 2 36 36 ALA N N 15 120.5 0.3 . . . . . . . . . . 6348 2 153 . 2 2 36 36 ALA CA C 13 50.5 0.3 . . . . . . . . . . 6348 2 154 . 2 2 36 36 ALA C C 13 173.8 0.3 . . . . . . . . . . 6348 2 155 . 2 2 36 36 ALA CB C 13 16.8 0.3 . . . . . . . . . . 6348 2 156 . 2 2 37 37 THR N N 15 108.6 0.3 . . . . . . . . . . 6348 2 157 . 2 2 37 37 THR CA C 13 57.3 0.3 . . . . . . . . . . 6348 2 158 . 2 2 37 37 THR C C 13 170.5 0.3 . . . . . . . . . . 6348 2 159 . 2 2 37 37 THR CB C 13 67.4 0.3 . . . . . . . . . . 6348 2 160 . 2 2 37 37 THR CG2 C 13 17.3 0.3 . . . . . . . . . . 6348 2 161 . 2 2 38 38 PRO N N 15 126.5 0.3 . . . . . . . . . . 6348 2 162 . 2 2 38 38 PRO CA C 13 58.9 0.3 . . . . . . . . . . 6348 2 163 . 2 2 38 38 PRO CB C 13 28.4 0.3 . . . . . . . . . . 6348 2 164 . 2 2 38 38 PRO CG C 13 25.2 0.3 . . . . . . . . . . 6348 2 165 . 2 2 38 38 PRO CD C 13 46.6 0.3 . . . . . . . . . . 6348 2 166 . 2 2 39 39 TRP N N 15 120.5 0.3 . . . . . . . . . . 6348 2 167 . 2 2 39 39 TRP CA C 13 55.0 0.3 . . . . . . . . . . 6348 2 168 . 2 2 39 39 TRP CB C 13 25.0 0.3 . . . . . . . . . . 6348 2 169 . 2 2 39 39 TRP CG C 13 108.5 0.3 . . . . . . . . . . 6348 2 170 . 2 2 39 39 TRP CD1 C 13 123.0 0.3 . . . . . . . . . . 6348 2 171 . 2 2 39 39 TRP NE1 N 15 128.2 0.3 . . . . . . . . . . 6348 2 172 . 2 2 39 39 TRP CE2 C 13 135.4 0.3 . . . . . . . . . . 6348 2 stop_ save_