data_19200 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19200 _Entry.Title ; RXFP1 utilises hydrophobic moieties on a signalling surface of the LDLa module to mediate receptor activation ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-04-29 _Entry.Accession_date 2013-04-29 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Roy Kong . CK . 19200 2 Emma Petrie . J. . 19200 3 Biswaranjan Mohanty . . . 19200 4 Jason Ling . . . 19200 5 Jeremy Lee . . . 19200 6 Paul Gooley . R. . 19200 7 Ross Bathgate . A.D . 19200 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19200 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID LDLA . 19200 Relaxin . 19200 RXFP1 . 19200 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19200 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 19200 '15N chemical shifts' 42 19200 '1H chemical shifts' 235 19200 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 2 . . 2013-10-11 2013-04-29 update BMRB 'update entry citation' 19200 1 . . 2013-08-12 2013-04-29 original author 'original release' 19200 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19200 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23926099 _Citation.Full_citation . _Citation.Title 'The Relaxin Receptor (RXFP1) Utilizes Hydrophobic Moieties on a Signaling Surface of Its N-terminal Low Density Lipoprotein Class A Module to Mediate Receptor Activation.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 288 _Citation.Journal_issue 39 _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 28138 _Citation.Page_last 28151 _Citation.Year 2013 _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 Roy Kong . C.K. . 19200 1 2 Emma Petrie . J. . 19200 1 3 Biswaranjan Mohanty . . . 19200 1 4 Jason Ling . . . 19200 1 5 Jeremy Lee . C.Y. . 19200 1 6 Paul Gooley . R. . 19200 1 7 Ross Bathgate . A.D. . 19200 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19200 _Assembly.ID 1 _Assembly.Name LDLa _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 LDLa 1 $entity A . yes native no no . . . 19200 1 2 ARISTOLOCHENE 2 $entity_ION B . no native no no . . . 19200 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 LDLa 1 CYS 7 7 SG . 1 LDLa 1 CYS 20 20 CYS 1 LDLa 7 CYS SG 1 LDLa 20 CYS SG 19200 1 2 disulfide single . 1 LDLa 1 CYS 14 14 SG . 1 LDLa 1 CYS 33 33 CYS 1 LDLa 14 CYS SG 1 LDLa 33 CYS SG 19200 1 3 disulfide single . 1 LDLa 1 CYS 27 27 SG . 1 LDLa 1 CYS 42 42 CYS 1 LDLa 27 CYS SG 1 LDLa 42 CYS SG 19200 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19200 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSQDVTCSLGYFPCGNITKC IPQFWRCDGQVDCDNGSDEQ GC ; _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 yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 42 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4531.963 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2M7P . "Rxfp1 Utilises Hydrophobic Moieties On A Signalling Surface Of The Ldla Module To Mediate Receptor Activation" . . . . . 100.00 42 100.00 100.00 2.66e-21 . . . . 19200 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 . GLY . 19200 1 2 . SER . 19200 1 3 . GLN . 19200 1 4 . ASP . 19200 1 5 . VAL . 19200 1 6 . THR . 19200 1 7 . CYS . 19200 1 8 . SER . 19200 1 9 . LEU . 19200 1 10 . GLY . 19200 1 11 . TYR . 19200 1 12 . PHE . 19200 1 13 . PRO . 19200 1 14 . CYS . 19200 1 15 . GLY . 19200 1 16 . ASN . 19200 1 17 . ILE . 19200 1 18 . THR . 19200 1 19 . LYS . 19200 1 20 . CYS . 19200 1 21 . ILE . 19200 1 22 . PRO . 19200 1 23 . GLN . 19200 1 24 . PHE . 19200 1 25 . TRP . 19200 1 26 . ARG . 19200 1 27 . CYS . 19200 1 28 . ASP . 19200 1 29 . GLY . 19200 1 30 . GLN . 19200 1 31 . VAL . 19200 1 32 . ASP . 19200 1 33 . CYS . 19200 1 34 . ASP . 19200 1 35 . ASN . 19200 1 36 . GLY . 19200 1 37 . SER . 19200 1 38 . ASP . 19200 1 39 . GLU . 19200 1 40 . GLN . 19200 1 41 . GLY . 19200 1 42 . CYS . 19200 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 . GLY 1 1 19200 1 . SER 2 2 19200 1 . GLN 3 3 19200 1 . ASP 4 4 19200 1 . VAL 5 5 19200 1 . THR 6 6 19200 1 . CYS 7 7 19200 1 . SER 8 8 19200 1 . LEU 9 9 19200 1 . GLY 10 10 19200 1 . TYR 11 11 19200 1 . PHE 12 12 19200 1 . PRO 13 13 19200 1 . CYS 14 14 19200 1 . GLY 15 15 19200 1 . ASN 16 16 19200 1 . ILE 17 17 19200 1 . THR 18 18 19200 1 . LYS 19 19 19200 1 . CYS 20 20 19200 1 . ILE 21 21 19200 1 . PRO 22 22 19200 1 . GLN 23 23 19200 1 . PHE 24 24 19200 1 . TRP 25 25 19200 1 . ARG 26 26 19200 1 . CYS 27 27 19200 1 . ASP 28 28 19200 1 . GLY 29 29 19200 1 . GLN 30 30 19200 1 . VAL 31 31 19200 1 . ASP 32 32 19200 1 . CYS 33 33 19200 1 . ASP 34 34 19200 1 . ASN 35 35 19200 1 . GLY 36 36 19200 1 . SER 37 37 19200 1 . ASP 38 38 19200 1 . GLU 39 39 19200 1 . GLN 40 40 19200 1 . GLY 41 41 19200 1 . CYS 42 42 19200 1 stop_ save_ save_entity_ION _Entity.Sf_category entity _Entity.Sf_framecode entity_ION _Entity.Entry_ID 19200 _Entity.ID 2 _Entity.BMRB_code ION _Entity.Name ARISTOLOCHENE _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID ION _Entity.Nonpolymer_comp_label $chem_comp_ION _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 204.351 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ARISTOLOCHENE BMRB 19200 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID ARISTOLOCHENE BMRB 19200 2 ION 'Three letter code' 19200 2 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ION $chem_comp_ION 19200 2 stop_ loop_ _Entity_atom_list.ID _Entity_atom_list.Comp_index_ID _Entity_atom_list.Comp_ID _Entity_atom_list.Atom_ID _Entity_atom_list.Entry_ID _Entity_atom_list.Entity_ID 1 1 ION C1 19200 2 2 1 ION C10 19200 2 3 1 ION C11 19200 2 4 1 ION C12 19200 2 5 1 ION C13 19200 2 6 1 ION C14 19200 2 7 1 ION C15 19200 2 8 1 ION C2 19200 2 9 1 ION C3 19200 2 10 1 ION C4 19200 2 11 1 ION C5 19200 2 12 1 ION C6 19200 2 13 1 ION C7 19200 2 14 1 ION C8 19200 2 15 1 ION C9 19200 2 16 1 ION H10 19200 2 17 1 ION H11 19200 2 18 1 ION H111 19200 2 19 1 ION H112 19200 2 20 1 ION H12 19200 2 21 1 ION H121 19200 2 22 1 ION H141 19200 2 23 1 ION H142 19200 2 24 1 ION H143 19200 2 25 1 ION H151 19200 2 26 1 ION H152 19200 2 27 1 ION H3 19200 2 28 1 ION H41 19200 2 29 1 ION H42 19200 2 30 1 ION H43 19200 2 31 1 ION H51 19200 2 32 1 ION H52 19200 2 33 1 ION H61 19200 2 34 1 ION H62 19200 2 35 1 ION H71 19200 2 36 1 ION H72 19200 2 37 1 ION H91 19200 2 38 1 ION H92 19200 2 39 1 ION H93 19200 2 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 19200 _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 $entity . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19200 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 19200 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEV-LB2 . . . . . . 19200 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ION _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ION _Chem_comp.Entry_ID 19200 _Chem_comp.ID ION _Chem_comp.Provenance PDB _Chem_comp.Name ARISTOLOCHENE _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ION _Chem_comp.PDB_code ION _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ION _Chem_comp.Number_atoms_all 39 _Chem_comp.Number_atoms_nh 15 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms 6-ISOPROPENYL-4,4A-DIMETHYL-1,2,3,4,4A,5,6,7-OCTAHYDRO-NAPHTHALENE _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C15 H24' _Chem_comp.Formula_weight 204.351 _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 1F1K _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID C2=C1CCCC(C)C1(CC(\C(=C)C)C2)C SMILES ACDLabs 10.04 19200 ION CC1CCCC2=CCC(CC12C)C(=C)C SMILES 'OpenEye OEToolkits' 1.5.0 19200 ION C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(=C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 19200 ION C[C@H]1CCCC2=CC[C@@H](C[C@]12C)C(C)=C SMILES_CANONICAL CACTVS 3.341 19200 ION C[CH]1CCCC2=CC[CH](C[C]12C)C(C)=C SMILES CACTVS 3.341 19200 ION InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h9,12-13H,1,5-8,10H2,2-4H3/t12-,13-,15+/m0/s1 InChI InChI 1.03 19200 ION YONHOSLUBQJXPR-KCQAQPDRSA-N InChIKey InChI 1.03 19200 ION 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 (4S,4aR,6S)-4,4a-dimethyl-6-(1-methylethenyl)-1,2,3,4,4a,5,6,7-octahydronaphthalene 'SYSTEMATIC NAME' ACDLabs 10.04 19200 ION (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 19200 ION stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C1 C1 C1 C1 . C . . N 0 . . . 1 no no . . . . 39.167 . 38.331 . 27.562 . 0.757 -0.095 -0.730 1 . 19200 ION C2 C2 C2 C2 . C . . R 0 . . . 1 no no . . . . 38.047 . 37.276 . 27.535 . 0.331 0.267 0.681 2 . 19200 ION C3 C3 C3 C3 . C . . S 0 . . . 1 no no . . . . 38.175 . 36.311 . 28.737 . 1.097 -0.585 1.696 3 . 19200 ION C4 C4 C4 C4 . C . . N 0 . . . 1 no no . . . . 38.139 . 37.042 . 30.047 . 2.597 -0.316 1.561 4 . 19200 ION C5 C5 C5 C5 . C . . N 0 . . . 1 no no . . . . 37.059 . 35.264 . 28.704 . 0.639 -0.225 3.111 5 . 19200 ION C6 C6 C6 C6 . C . . N 0 . . . 1 no no . . . . 37.035 . 34.491 . 27.395 . -0.844 -0.557 3.273 6 . 19200 ION C7 C7 C7 C7 . C . . N 0 . . . 1 no no . . . . 37.065 . 35.345 . 26.139 . -1.669 0.311 2.319 7 . 19200 ION C8 C8 C8 C8 . C . . N 0 . . . 1 no no . . . . 38.089 . 36.415 . 26.276 . -1.143 0.106 0.908 8 . 19200 ION C9 C9 C9 C9 . C . . N 0 . . . 1 no no . . . . 36.724 . 38.015 . 27.554 . 0.684 1.736 0.927 9 . 19200 ION C10 C10 C10 C10 . C . . N 0 . . . 1 no no . . . . 39.114 . 36.617 . 25.212 . -1.993 -0.193 -0.028 10 . 19200 ION C11 C11 C11 C11 . C . . N 0 . . . 1 no no . . . . 40.147 . 37.688 . 25.361 . -1.592 -0.425 -1.457 11 . 19200 ION C12 C12 C12 C12 . C . . S 0 . . . 1 no no . . . . 39.633 . 38.813 . 26.215 . -0.299 0.344 -1.743 12 . 19200 ION C13 C13 C13 C13 . C . . N 0 . . . 1 no no . . . . 40.700 . 39.842 . 26.379 . 0.176 0.036 -3.140 13 . 19200 ION C14 C14 C14 C14 . C . . N 0 . . . 1 no no . . . . 40.456 . 41.219 . 25.900 . 0.507 -1.382 -3.527 14 . 19200 ION C15 C15 C15 C15 . C . . N 0 . . . 1 no no . . . . 42.002 . 39.507 . 27.024 . 0.301 1.001 -4.017 15 . 19200 ION H11 H11 H11 1H1 . H . . N 0 . . . 1 no no . . . . 38.860 . 39.197 . 28.192 . 0.893 -1.174 -0.798 16 . 19200 ION H12 H12 H12 2H1 . H . . N 0 . . . 1 no no . . . . 40.033 . 37.953 . 28.153 . 1.701 0.399 -0.959 17 . 19200 ION H3 H3 H3 H3 . H . . N 0 . . . 1 no no . . . . 39.164 . 35.805 . 28.649 . 0.899 -1.640 1.508 18 . 19200 ION H41 H41 H41 1H4 . H . . N 0 . . . 1 no no . . . . 38.231 . 36.346 . 30.913 . 3.142 -0.922 2.285 19 . 19200 ION H42 H42 H42 2H4 . H . . N 0 . . . 1 no no . . . . 38.913 . 37.843 . 30.085 . 2.923 -0.572 0.553 20 . 19200 ION H43 H43 H43 3H4 . H . . N 0 . . . 1 no no . . . . 37.226 . 37.676 . 30.132 . 2.795 0.739 1.750 21 . 19200 ION H51 H51 H51 1H5 . H . . N 0 . . . 1 no no . . . . 37.126 . 34.575 . 29.578 . 1.220 -0.794 3.836 22 . 19200 ION H52 H52 H52 2H5 . H . . N 0 . . . 1 no no . . . . 36.066 . 35.725 . 28.918 . 0.793 0.840 3.281 23 . 19200 ION H61 H61 H61 1H6 . H . . N 0 . . . 1 no no . . . . 37.865 . 33.747 . 27.373 . -1.009 -1.609 3.040 24 . 19200 ION H62 H62 H62 2H6 . H . . N 0 . . . 1 no no . . . . 36.156 . 33.804 . 27.371 . -1.151 -0.360 4.300 25 . 19200 ION H71 H71 H71 1H7 . H . . N 0 . . . 1 no no . . . . 37.221 . 34.732 . 25.220 . -2.717 0.015 2.366 26 . 19200 ION H72 H72 H72 2H7 . H . . N 0 . . . 1 no no . . . . 36.059 . 35.758 . 25.890 . -1.570 1.360 2.599 27 . 19200 ION H91 H91 H91 1H9 . H . . N 0 . . . 1 no no . . . . 35.912 . 37.250 . 27.534 . 0.159 2.361 0.205 28 . 19200 ION H92 H92 H92 2H9 . H . . N 0 . . . 1 no no . . . . 36.633 . 38.722 . 28.410 . 0.386 2.017 1.937 29 . 19200 ION H93 H93 H93 3H9 . H . . N 0 . . . 1 no no . . . . 36.633 . 38.765 . 26.734 . 1.759 1.875 0.813 30 . 19200 ION H10 H10 H10 H10 . H . . N 0 . . . 1 no no . . . . 39.108 . 35.974 . 24.315 . -3.037 -0.281 0.233 31 . 19200 ION H111 H111 H111 1H11 . H . . N 0 . . . 0 no no . . . . 41.109 . 37.281 . 25.750 . -1.427 -1.490 -1.621 32 . 19200 ION H112 H112 H112 2H11 . H . . N 0 . . . 0 no no . . . . 40.507 . 38.053 . 24.371 . -2.382 -0.071 -2.119 33 . 19200 ION H121 H121 H121 1H12 . H . . N 0 . . . 0 no no . . . . 38.751 . 39.259 . 25.699 . -0.480 1.414 -1.645 34 . 19200 ION H141 H141 H141 1H14 . H . . N 0 . . . 0 no no . . . . 41.253 . 41.988 . 26.022 . 0.831 -1.408 -4.567 35 . 19200 ION H142 H142 H142 2H14 . H . . N 0 . . . 0 no no . . . . 40.162 . 41.176 . 24.825 . 1.307 -1.755 -2.888 36 . 19200 ION H143 H143 H143 3H14 . H . . N 0 . . . 0 no no . . . . 39.518 . 41.599 . 26.368 . -0.377 -2.007 -3.406 37 . 19200 ION H151 H151 H151 1H15 . H . . N 0 . . . 0 no no . . . . 42.184 . 38.479 . 27.381 . 0.642 0.780 -5.017 38 . 19200 ION H152 H152 H152 2H15 . H . . N 0 . . . 0 no no . . . . 42.791 . 40.268 . 27.145 . 0.063 2.017 -3.739 39 . 19200 ION 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 . 19200 ION 2 . SING C1 C12 no N 2 . 19200 ION 3 . SING C1 H11 no N 3 . 19200 ION 4 . SING C1 H12 no N 4 . 19200 ION 5 . SING C2 C3 no N 5 . 19200 ION 6 . SING C2 C8 no N 6 . 19200 ION 7 . SING C2 C9 no N 7 . 19200 ION 8 . SING C3 C4 no N 8 . 19200 ION 9 . SING C3 C5 no N 9 . 19200 ION 10 . SING C3 H3 no N 10 . 19200 ION 11 . SING C4 H41 no N 11 . 19200 ION 12 . SING C4 H42 no N 12 . 19200 ION 13 . SING C4 H43 no N 13 . 19200 ION 14 . SING C5 C6 no N 14 . 19200 ION 15 . SING C5 H51 no N 15 . 19200 ION 16 . SING C5 H52 no N 16 . 19200 ION 17 . SING C6 C7 no N 17 . 19200 ION 18 . SING C6 H61 no N 18 . 19200 ION 19 . SING C6 H62 no N 19 . 19200 ION 20 . SING C7 C8 no N 20 . 19200 ION 21 . SING C7 H71 no N 21 . 19200 ION 22 . SING C7 H72 no N 22 . 19200 ION 23 . DOUB C8 C10 no N 23 . 19200 ION 24 . SING C9 H91 no N 24 . 19200 ION 25 . SING C9 H92 no N 25 . 19200 ION 26 . SING C9 H93 no N 26 . 19200 ION 27 . SING C10 C11 no N 27 . 19200 ION 28 . SING C10 H10 no N 28 . 19200 ION 29 . SING C11 C12 no N 29 . 19200 ION 30 . SING C11 H111 no N 30 . 19200 ION 31 . SING C11 H112 no N 31 . 19200 ION 32 . SING C12 C13 no N 32 . 19200 ION 33 . SING C12 H121 no N 33 . 19200 ION 34 . SING C13 C14 no N 34 . 19200 ION 35 . DOUB C13 C15 no N 35 . 19200 ION 36 . SING C14 H141 no N 36 . 19200 ION 37 . SING C14 H142 no N 37 . 19200 ION 38 . SING C14 H143 no N 38 . 19200 ION 39 . SING C15 H151 no N 39 . 19200 ION 40 . SING C15 H152 no N 40 . 19200 ION stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19200 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _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 LDLA '[U-98% 13C; U-98% 15N]' . . 1 $entity . . 1 . . mM . . . . 19200 1 2 Immidazole 'natural abundance' . . . . . . 50 . . mM . . . . 19200 1 3 CaCl2 'natural abundance' . . . . . . 10 . . mM . . . . 19200 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19200 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19200 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19200 _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 'ionic strength' 0.01 . M 19200 1 pH 6.0 . pH 19200 1 pressure 1 . atm 19200 1 temperature 298 . K 19200 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19200 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details 'TORSIONAL ANGLE DYNAMICS' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'G ntert P.' . . 19200 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19200 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19200 _Software.ID 2 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19200 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19200 2 stop_ save_ save_UNIO _Software.Sf_category software _Software.Sf_framecode UNIO _Software.Entry_ID 19200 _Software.ID 3 _Software.Name UNIO _Software.Version 2.0.2 _Software.Details 'Automated backbone assignment, side-chain assignment, NOE assignment and structure calculation' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Dr. Torsten Herrmann' . . 19200 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19200 3 'peak picking' 19200 3 'structure solution' 19200 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19200 _Software.ID 4 _Software.Name TOPSPIN _Software.Version 3.0 _Software.Details 'Acquisition and Processing' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID BRUKER . . 19200 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19200 4 processing 19200 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19200 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19200 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19200 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 19200 1 2 spectrometer_2 Bruker 'Avance II' . 800 . . . 19200 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 19200 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19200 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19200 1 3 '5D APSY-CBCACONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19200 1 4 '5D APSY-HACACONH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19200 1 5 '4D APSY-HACANH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19200 1 6 '3D [1H,1H]-NOESY-15N-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19200 1 7 '3D [1H,1H]-NOESY-13C(ali)-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19200 1 8 '3D [1H,1H]-NOESY-13C(aro)-HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19200 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19200 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19200 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19200 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19200 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19200 _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_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err 0.20 _Assigned_chem_shift_list.Chem_shift_15N_err 0.12 _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19200 1 2 '2D 1H-13C HSQC' . . . 19200 1 3 '5D APSY-CBCACONH' . . . 19200 1 4 '5D APSY-HACACONH' . . . 19200 1 5 '4D APSY-HACANH' . . . 19200 1 6 '3D [1H,1H]-NOESY-15N-HSQC' . . . 19200 1 7 '3D [1H,1H]-NOESY-13C(ali)-HSQC' . . . 19200 1 8 '3D [1H,1H]-NOESY-13C(aro)-HSQC' . . . 19200 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 5 5 VAL H H 1 8.246 0.02 . 1 . . . A 5 VAL H . 19200 1 2 . 1 1 5 5 VAL HA H 1 4.199 0.02 . 1 . . . A 5 VAL HA . 19200 1 3 . 1 1 5 5 VAL HB H 1 1.993 0.02 . 1 . . . A 5 VAL HB . 19200 1 4 . 1 1 5 5 VAL HG11 H 1 0.845 0.02 . 2 . . . A 5 VAL HG11 . 19200 1 5 . 1 1 5 5 VAL HG12 H 1 0.845 0.02 . 2 . . . A 5 VAL HG12 . 19200 1 6 . 1 1 5 5 VAL HG13 H 1 0.845 0.02 . 2 . . . A 5 VAL HG13 . 19200 1 7 . 1 1 5 5 VAL HG21 H 1 0.889 0.02 . 2 . . . A 5 VAL HG21 . 19200 1 8 . 1 1 5 5 VAL HG22 H 1 0.889 0.02 . 2 . . . A 5 VAL HG22 . 19200 1 9 . 1 1 5 5 VAL HG23 H 1 0.889 0.02 . 2 . . . A 5 VAL HG23 . 19200 1 10 . 1 1 5 5 VAL CA C 13 62.696 0.20 . 1 . . . A 5 VAL CA . 19200 1 11 . 1 1 5 5 VAL CB C 13 33.858 0.20 . 1 . . . A 5 VAL CB . 19200 1 12 . 1 1 5 5 VAL CG1 C 13 21.806 0.20 . 2 . . . A 5 VAL CG1 . 19200 1 13 . 1 1 5 5 VAL CG2 C 13 21.388 0.20 . 2 . . . A 5 VAL CG2 . 19200 1 14 . 1 1 5 5 VAL N N 15 122.590 0.12 . 1 . . . A 5 VAL N . 19200 1 15 . 1 1 6 6 THR H H 1 8.243 0.02 . 1 . . . A 6 THR H . 19200 1 16 . 1 1 6 6 THR HA H 1 4.376 0.02 . 1 . . . A 6 THR HA . 19200 1 17 . 1 1 6 6 THR HB H 1 4.076 0.02 . 1 . . . A 6 THR HB . 19200 1 18 . 1 1 6 6 THR HG21 H 1 1.162 0.02 . 1 . . . A 6 THR HG21 . 19200 1 19 . 1 1 6 6 THR HG22 H 1 1.162 0.02 . 1 . . . A 6 THR HG22 . 19200 1 20 . 1 1 6 6 THR HG23 H 1 1.162 0.02 . 1 . . . A 6 THR HG23 . 19200 1 21 . 1 1 6 6 THR CA C 13 61.781 0.20 . 1 . . . A 6 THR CA . 19200 1 22 . 1 1 6 6 THR CB C 13 70.908 0.20 . 1 . . . A 6 THR CB . 19200 1 23 . 1 1 6 6 THR CG2 C 13 22.090 0.20 . 1 . . . A 6 THR CG2 . 19200 1 24 . 1 1 6 6 THR N N 15 119.169 0.12 . 1 . . . A 6 THR N . 19200 1 25 . 1 1 7 7 CYS H H 1 8.656 0.02 . 1 . . . A 7 CYS H . 19200 1 26 . 1 1 7 7 CYS HA H 1 4.824 0.02 . 1 . . . A 7 CYS HA . 19200 1 27 . 1 1 7 7 CYS HB2 H 1 2.557 0.02 . 2 . . . A 7 CYS HB2 . 19200 1 28 . 1 1 7 7 CYS HB3 H 1 3.061 0.02 . 2 . . . A 7 CYS HB3 . 19200 1 29 . 1 1 7 7 CYS CA C 13 53.218 0.20 . 1 . . . A 7 CYS CA . 19200 1 30 . 1 1 7 7 CYS CB C 13 41.125 0.20 . 1 . . . A 7 CYS CB . 19200 1 31 . 1 1 7 7 CYS N N 15 121.405 0.12 . 1 . . . A 7 CYS N . 19200 1 32 . 1 1 8 8 SER H H 1 8.574 0.02 . 1 . . . A 8 SER H . 19200 1 33 . 1 1 8 8 SER HA H 1 4.349 0.02 . 1 . . . A 8 SER HA . 19200 1 34 . 1 1 8 8 SER HB2 H 1 3.836 0.02 . 2 . . . A 8 SER HB2 . 19200 1 35 . 1 1 8 8 SER HB3 H 1 3.609 0.02 . 2 . . . A 8 SER HB3 . 19200 1 36 . 1 1 8 8 SER CA C 13 58.967 0.20 . 1 . . . A 8 SER CA . 19200 1 37 . 1 1 8 8 SER CB C 13 64.571 0.20 . 1 . . . A 8 SER CB . 19200 1 38 . 1 1 8 8 SER N N 15 118.316 0.12 . 1 . . . A 8 SER N . 19200 1 39 . 1 1 9 9 LEU H H 1 8.260 0.02 . 1 . . . A 9 LEU H . 19200 1 40 . 1 1 9 9 LEU HA H 1 4.230 0.02 . 1 . . . A 9 LEU HA . 19200 1 41 . 1 1 9 9 LEU HB2 H 1 1.661 0.02 . 2 . . . A 9 LEU HB2 . 19200 1 42 . 1 1 9 9 LEU HB3 H 1 1.635 0.02 . 2 . . . A 9 LEU HB3 . 19200 1 43 . 1 1 9 9 LEU HG H 1 1.669 0.02 . 1 . . . A 9 LEU HG . 19200 1 44 . 1 1 9 9 LEU HD11 H 1 0.948 0.02 . 2 . . . A 9 LEU HD11 . 19200 1 45 . 1 1 9 9 LEU HD12 H 1 0.948 0.02 . 2 . . . A 9 LEU HD12 . 19200 1 46 . 1 1 9 9 LEU HD13 H 1 0.948 0.02 . 2 . . . A 9 LEU HD13 . 19200 1 47 . 1 1 9 9 LEU HD21 H 1 0.979 0.02 . 2 . . . A 9 LEU HD21 . 19200 1 48 . 1 1 9 9 LEU HD22 H 1 0.979 0.02 . 2 . . . A 9 LEU HD22 . 19200 1 49 . 1 1 9 9 LEU HD23 H 1 0.979 0.02 . 2 . . . A 9 LEU HD23 . 19200 1 50 . 1 1 9 9 LEU CA C 13 57.704 0.20 . 1 . . . A 9 LEU CA . 19200 1 51 . 1 1 9 9 LEU CB C 13 42.300 0.20 . 1 . . . A 9 LEU CB . 19200 1 52 . 1 1 9 9 LEU CG C 13 27.473 0.20 . 1 . . . A 9 LEU CG . 19200 1 53 . 1 1 9 9 LEU CD1 C 13 24.990 0.20 . 2 . . . A 9 LEU CD1 . 19200 1 54 . 1 1 9 9 LEU CD2 C 13 24.991 0.20 . 2 . . . A 9 LEU CD2 . 19200 1 55 . 1 1 9 9 LEU N N 15 122.178 0.12 . 1 . . . A 9 LEU N . 19200 1 56 . 1 1 10 10 GLY H H 1 9.031 0.02 . 1 . . . A 10 GLY H . 19200 1 57 . 1 1 10 10 GLY HA2 H 1 4.270 0.02 . 2 . . . A 10 GLY HA2 . 19200 1 58 . 1 1 10 10 GLY HA3 H 1 3.660 0.02 . 2 . . . A 10 GLY HA3 . 19200 1 59 . 1 1 10 10 GLY CA C 13 45.669 0.20 . 1 . . . A 10 GLY CA . 19200 1 60 . 1 1 10 10 GLY N N 15 112.756 0.12 . 1 . . . A 10 GLY N . 19200 1 61 . 1 1 11 11 TYR H H 1 8.335 0.02 . 1 . . . A 11 TYR H . 19200 1 62 . 1 1 11 11 TYR HA H 1 5.066 0.02 . 1 . . . A 11 TYR HA . 19200 1 63 . 1 1 11 11 TYR HB2 H 1 2.412 0.02 . 2 . . . A 11 TYR HB2 . 19200 1 64 . 1 1 11 11 TYR HB3 H 1 3.209 0.02 . 2 . . . A 11 TYR HB3 . 19200 1 65 . 1 1 11 11 TYR HD1 H 1 6.520 0.02 . 3 . . . A 11 TYR HD1 . 19200 1 66 . 1 1 11 11 TYR HD2 H 1 6.520 0.02 . 3 . . . A 11 TYR HD2 . 19200 1 67 . 1 1 11 11 TYR HE1 H 1 6.608 0.02 . 3 . . . A 11 TYR HE1 . 19200 1 68 . 1 1 11 11 TYR HE2 H 1 6.608 0.02 . 3 . . . A 11 TYR HE2 . 19200 1 69 . 1 1 11 11 TYR CA C 13 57.285 0.20 . 1 . . . A 11 TYR CA . 19200 1 70 . 1 1 11 11 TYR CB C 13 41.830 0.20 . 1 . . . A 11 TYR CB . 19200 1 71 . 1 1 11 11 TYR CD2 C 13 133.067 0.20 . 3 . . . A 11 TYR CD2 . 19200 1 72 . 1 1 11 11 TYR CE2 C 13 118.350 0.20 . 3 . . . A 11 TYR CE2 . 19200 1 73 . 1 1 11 11 TYR N N 15 121.686 0.12 . 1 . . . A 11 TYR N . 19200 1 74 . 1 1 12 12 PHE H H 1 9.791 0.02 . 1 . . . A 12 PHE H . 19200 1 75 . 1 1 12 12 PHE HA H 1 5.183 0.02 . 1 . . . A 12 PHE HA . 19200 1 76 . 1 1 12 12 PHE HB2 H 1 2.895 0.02 . 2 . . . A 12 PHE HB2 . 19200 1 77 . 1 1 12 12 PHE HB3 H 1 3.050 0.02 . 2 . . . A 12 PHE HB3 . 19200 1 78 . 1 1 12 12 PHE HD1 H 1 7.116 0.02 . 3 . . . A 12 PHE HD1 . 19200 1 79 . 1 1 12 12 PHE HD2 H 1 7.116 0.02 . 3 . . . A 12 PHE HD2 . 19200 1 80 . 1 1 12 12 PHE HE1 H 1 7.070 0.02 . 3 . . . A 12 PHE HE1 . 19200 1 81 . 1 1 12 12 PHE HE2 H 1 7.070 0.02 . 3 . . . A 12 PHE HE2 . 19200 1 82 . 1 1 12 12 PHE HZ H 1 7.309 0.02 . 1 . . . A 12 PHE HZ . 19200 1 83 . 1 1 12 12 PHE CA C 13 54.843 0.20 . 1 . . . A 12 PHE CA . 19200 1 84 . 1 1 12 12 PHE CB C 13 41.740 0.20 . 1 . . . A 12 PHE CB . 19200 1 85 . 1 1 12 12 PHE CD1 C 13 133.033 0.20 . 3 . . . A 12 PHE CD1 . 19200 1 86 . 1 1 12 12 PHE CE1 C 13 129.953 0.20 . 3 . . . A 12 PHE CE1 . 19200 1 87 . 1 1 12 12 PHE CZ C 13 131.983 0.20 . 1 . . . A 12 PHE CZ . 19200 1 88 . 1 1 12 12 PHE N N 15 122.244 0.12 . 1 . . . A 12 PHE N . 19200 1 89 . 1 1 13 13 PRO HA H 1 5.002 0.02 . 1 . . . A 13 PRO HA . 19200 1 90 . 1 1 13 13 PRO HB2 H 1 2.027 0.02 . 2 . . . A 13 PRO HB2 . 19200 1 91 . 1 1 13 13 PRO HB3 H 1 1.830 0.02 . 2 . . . A 13 PRO HB3 . 19200 1 92 . 1 1 13 13 PRO HG2 H 1 2.027 0.02 . 2 . . . A 13 PRO HG2 . 19200 1 93 . 1 1 13 13 PRO HG3 H 1 2.116 0.02 . 2 . . . A 13 PRO HG3 . 19200 1 94 . 1 1 13 13 PRO HD2 H 1 3.586 0.02 . 2 . . . A 13 PRO HD2 . 19200 1 95 . 1 1 13 13 PRO HD3 H 1 3.738 0.02 . 2 . . . A 13 PRO HD3 . 19200 1 96 . 1 1 13 13 PRO CA C 13 62.093 0.20 . 1 . . . A 13 PRO CA . 19200 1 97 . 1 1 13 13 PRO CB C 13 32.637 0.20 . 1 . . . A 13 PRO CB . 19200 1 98 . 1 1 13 13 PRO CG C 13 27.500 0.20 . 1 . . . A 13 PRO CG . 19200 1 99 . 1 1 13 13 PRO CD C 13 51.254 0.20 . 1 . . . A 13 PRO CD . 19200 1 100 . 1 1 14 14 CYS H H 1 8.630 0.02 . 1 . . . A 14 CYS H . 19200 1 101 . 1 1 14 14 CYS HA H 1 4.897 0.02 . 1 . . . A 14 CYS HA . 19200 1 102 . 1 1 14 14 CYS HB2 H 1 3.538 0.02 . 2 . . . A 14 CYS HB2 . 19200 1 103 . 1 1 14 14 CYS HB3 H 1 2.955 0.02 . 2 . . . A 14 CYS HB3 . 19200 1 104 . 1 1 14 14 CYS CA C 13 55.375 0.20 . 1 . . . A 14 CYS CA . 19200 1 105 . 1 1 14 14 CYS CB C 13 42.581 0.20 . 1 . . . A 14 CYS CB . 19200 1 106 . 1 1 14 14 CYS N N 15 118.471 0.12 . 1 . . . A 14 CYS N . 19200 1 107 . 1 1 15 15 GLY H H 1 8.372 0.02 . 1 . . . A 15 GLY H . 19200 1 108 . 1 1 15 15 GLY HA2 H 1 4.427 0.02 . 2 . . . A 15 GLY HA2 . 19200 1 109 . 1 1 15 15 GLY HA3 H 1 3.736 0.02 . 2 . . . A 15 GLY HA3 . 19200 1 110 . 1 1 15 15 GLY CA C 13 45.735 0.20 . 1 . . . A 15 GLY CA . 19200 1 111 . 1 1 15 15 GLY N N 15 109.188 0.12 . 1 . . . A 15 GLY N . 19200 1 112 . 1 1 16 16 ASN H H 1 9.709 0.02 . 1 . . . A 16 ASN H . 19200 1 113 . 1 1 16 16 ASN HA H 1 4.533 0.02 . 1 . . . A 16 ASN HA . 19200 1 114 . 1 1 16 16 ASN HB2 H 1 2.845 0.02 . 2 . . . A 16 ASN HB2 . 19200 1 115 . 1 1 16 16 ASN HB3 H 1 2.902 0.02 . 2 . . . A 16 ASN HB3 . 19200 1 116 . 1 1 16 16 ASN HD21 H 1 7.036 0.02 . 2 . . . A 16 ASN HD21 . 19200 1 117 . 1 1 16 16 ASN HD22 H 1 7.705 0.02 . 2 . . . A 16 ASN HD22 . 19200 1 118 . 1 1 16 16 ASN CA C 13 55.543 0.20 . 1 . . . A 16 ASN CA . 19200 1 119 . 1 1 16 16 ASN CB C 13 38.841 0.20 . 1 . . . A 16 ASN CB . 19200 1 120 . 1 1 16 16 ASN N N 15 122.147 0.12 . 1 . . . A 16 ASN N . 19200 1 121 . 1 1 16 16 ASN ND2 N 15 113.877 0.12 . 1 . . . A 16 ASN ND2 . 19200 1 122 . 1 1 17 17 ILE H H 1 8.196 0.02 . 1 . . . A 17 ILE H . 19200 1 123 . 1 1 17 17 ILE HA H 1 4.215 0.02 . 1 . . . A 17 ILE HA . 19200 1 124 . 1 1 17 17 ILE HB H 1 2.024 0.02 . 1 . . . A 17 ILE HB . 19200 1 125 . 1 1 17 17 ILE HG12 H 1 1.450 0.02 . 2 . . . A 17 ILE HG12 . 19200 1 126 . 1 1 17 17 ILE HG13 H 1 1.197 0.02 . 2 . . . A 17 ILE HG13 . 19200 1 127 . 1 1 17 17 ILE HG21 H 1 0.909 0.02 . 1 . . . A 17 ILE HG21 . 19200 1 128 . 1 1 17 17 ILE HG22 H 1 0.909 0.02 . 1 . . . A 17 ILE HG22 . 19200 1 129 . 1 1 17 17 ILE HG23 H 1 0.909 0.02 . 1 . . . A 17 ILE HG23 . 19200 1 130 . 1 1 17 17 ILE HD11 H 1 0.882 0.02 . 1 . . . A 17 ILE HD11 . 19200 1 131 . 1 1 17 17 ILE HD12 H 1 0.882 0.02 . 1 . . . A 17 ILE HD12 . 19200 1 132 . 1 1 17 17 ILE HD13 H 1 0.882 0.02 . 1 . . . A 17 ILE HD13 . 19200 1 133 . 1 1 17 17 ILE CA C 13 61.465 0.20 . 1 . . . A 17 ILE CA . 19200 1 134 . 1 1 17 17 ILE CB C 13 37.913 0.20 . 1 . . . A 17 ILE CB . 19200 1 135 . 1 1 17 17 ILE CG1 C 13 27.747 0.20 . 1 . . . A 17 ILE CG1 . 19200 1 136 . 1 1 17 17 ILE CG2 C 13 18.298 0.20 . 1 . . . A 17 ILE CG2 . 19200 1 137 . 1 1 17 17 ILE CD1 C 13 13.556 0.20 . 1 . . . A 17 ILE CD1 . 19200 1 138 . 1 1 17 17 ILE N N 15 120.251 0.12 . 1 . . . A 17 ILE N . 19200 1 139 . 1 1 18 18 THR H H 1 7.969 0.02 . 1 . . . A 18 THR H . 19200 1 140 . 1 1 18 18 THR HA H 1 3.985 0.02 . 1 . . . A 18 THR HA . 19200 1 141 . 1 1 18 18 THR HB H 1 4.019 0.02 . 1 . . . A 18 THR HB . 19200 1 142 . 1 1 18 18 THR HG21 H 1 1.150 0.02 . 1 . . . A 18 THR HG21 . 19200 1 143 . 1 1 18 18 THR HG22 H 1 1.150 0.02 . 1 . . . A 18 THR HG22 . 19200 1 144 . 1 1 18 18 THR HG23 H 1 1.150 0.02 . 1 . . . A 18 THR HG23 . 19200 1 145 . 1 1 18 18 THR CA C 13 64.041 0.20 . 1 . . . A 18 THR CA . 19200 1 146 . 1 1 18 18 THR CB C 13 69.529 0.20 . 1 . . . A 18 THR CB . 19200 1 147 . 1 1 18 18 THR CG2 C 13 23.016 0.20 . 1 . . . A 18 THR CG2 . 19200 1 148 . 1 1 18 18 THR N N 15 118.356 0.12 . 1 . . . A 18 THR N . 19200 1 149 . 1 1 19 19 LYS H H 1 8.271 0.02 . 1 . . . A 19 LYS H . 19200 1 150 . 1 1 19 19 LYS HA H 1 4.468 0.02 . 1 . . . A 19 LYS HA . 19200 1 151 . 1 1 19 19 LYS HB2 H 1 1.796 0.02 . 2 . . . A 19 LYS HB2 . 19200 1 152 . 1 1 19 19 LYS HB3 H 1 1.750 0.02 . 2 . . . A 19 LYS HB3 . 19200 1 153 . 1 1 19 19 LYS HG2 H 1 1.374 0.02 . 2 . . . A 19 LYS HG2 . 19200 1 154 . 1 1 19 19 LYS HG3 H 1 1.374 0.02 . 2 . . . A 19 LYS HG3 . 19200 1 155 . 1 1 19 19 LYS HD2 H 1 1.736 0.02 . 2 . . . A 19 LYS HD2 . 19200 1 156 . 1 1 19 19 LYS HD3 H 1 1.736 0.02 . 2 . . . A 19 LYS HD3 . 19200 1 157 . 1 1 19 19 LYS HE2 H 1 3.032 0.02 . 2 . . . A 19 LYS HE2 . 19200 1 158 . 1 1 19 19 LYS HE3 H 1 2.962 0.02 . 2 . . . A 19 LYS HE3 . 19200 1 159 . 1 1 19 19 LYS CA C 13 56.099 0.20 . 1 . . . A 19 LYS CA . 19200 1 160 . 1 1 19 19 LYS CB C 13 35.855 0.20 . 1 . . . A 19 LYS CB . 19200 1 161 . 1 1 19 19 LYS CG C 13 25.294 0.20 . 1 . . . A 19 LYS CG . 19200 1 162 . 1 1 19 19 LYS CD C 13 30.250 0.20 . 1 . . . A 19 LYS CD . 19200 1 163 . 1 1 19 19 LYS CE C 13 42.815 0.20 . 1 . . . A 19 LYS CE . 19200 1 164 . 1 1 19 19 LYS N N 15 124.860 0.12 . 1 . . . A 19 LYS N . 19200 1 165 . 1 1 20 20 CYS H H 1 8.543 0.02 . 1 . . . A 20 CYS H . 19200 1 166 . 1 1 20 20 CYS HA H 1 5.203 0.02 . 1 . . . A 20 CYS HA . 19200 1 167 . 1 1 20 20 CYS HB2 H 1 2.880 0.02 . 2 . . . A 20 CYS HB2 . 19200 1 168 . 1 1 20 20 CYS HB3 H 1 2.651 0.02 . 2 . . . A 20 CYS HB3 . 19200 1 169 . 1 1 20 20 CYS CA C 13 55.367 0.20 . 1 . . . A 20 CYS CA . 19200 1 170 . 1 1 20 20 CYS CB C 13 44.418 0.20 . 1 . . . A 20 CYS CB . 19200 1 171 . 1 1 20 20 CYS N N 15 122.195 0.12 . 1 . . . A 20 CYS N . 19200 1 172 . 1 1 21 21 ILE H H 1 9.070 0.02 . 1 . . . A 21 ILE H . 19200 1 173 . 1 1 21 21 ILE HA H 1 4.690 0.02 . 1 . . . A 21 ILE HA . 19200 1 174 . 1 1 21 21 ILE HB H 1 1.723 0.02 . 1 . . . A 21 ILE HB . 19200 1 175 . 1 1 21 21 ILE HG12 H 1 0.948 0.02 . 2 . . . A 21 ILE HG12 . 19200 1 176 . 1 1 21 21 ILE HG13 H 1 1.185 0.02 . 2 . . . A 21 ILE HG13 . 19200 1 177 . 1 1 21 21 ILE HG21 H 1 0.938 0.02 . 1 . . . A 21 ILE HG21 . 19200 1 178 . 1 1 21 21 ILE HG22 H 1 0.938 0.02 . 1 . . . A 21 ILE HG22 . 19200 1 179 . 1 1 21 21 ILE HG23 H 1 0.938 0.02 . 1 . . . A 21 ILE HG23 . 19200 1 180 . 1 1 21 21 ILE HD11 H 1 0.947 0.02 . 1 . . . A 21 ILE HD11 . 19200 1 181 . 1 1 21 21 ILE HD12 H 1 0.947 0.02 . 1 . . . A 21 ILE HD12 . 19200 1 182 . 1 1 21 21 ILE HD13 H 1 0.947 0.02 . 1 . . . A 21 ILE HD13 . 19200 1 183 . 1 1 21 21 ILE CA C 13 58.296 0.20 . 1 . . . A 21 ILE CA . 19200 1 184 . 1 1 21 21 ILE CB C 13 39.854 0.20 . 1 . . . A 21 ILE CB . 19200 1 185 . 1 1 21 21 ILE CG1 C 13 25.175 0.20 . 1 . . . A 21 ILE CG1 . 19200 1 186 . 1 1 21 21 ILE CG2 C 13 18.804 0.20 . 1 . . . A 21 ILE CG2 . 19200 1 187 . 1 1 21 21 ILE CD1 C 13 16.564 0.20 . 1 . . . A 21 ILE CD1 . 19200 1 188 . 1 1 21 21 ILE N N 15 118.915 0.12 . 1 . . . A 21 ILE N . 19200 1 189 . 1 1 22 22 PRO HA H 1 3.311 0.02 . 1 . . . A 22 PRO HA . 19200 1 190 . 1 1 22 22 PRO HB2 H 1 1.394 0.02 . 2 . . . A 22 PRO HB2 . 19200 1 191 . 1 1 22 22 PRO HB3 H 1 0.321 0.02 . 2 . . . A 22 PRO HB3 . 19200 1 192 . 1 1 22 22 PRO HG2 H 1 0.562 0.02 . 2 . . . A 22 PRO HG2 . 19200 1 193 . 1 1 22 22 PRO HG3 H 1 0.990 0.02 . 2 . . . A 22 PRO HG3 . 19200 1 194 . 1 1 22 22 PRO HD2 H 1 1.483 0.02 . 2 . . . A 22 PRO HD2 . 19200 1 195 . 1 1 22 22 PRO HD3 H 1 2.819 0.02 . 2 . . . A 22 PRO HD3 . 19200 1 196 . 1 1 22 22 PRO CA C 13 63.091 0.20 . 1 . . . A 22 PRO CA . 19200 1 197 . 1 1 22 22 PRO CB C 13 32.303 0.20 . 1 . . . A 22 PRO CB . 19200 1 198 . 1 1 22 22 PRO CG C 13 27.770 0.20 . 1 . . . A 22 PRO CG . 19200 1 199 . 1 1 22 22 PRO CD C 13 49.489 0.20 . 1 . . . A 22 PRO CD . 19200 1 200 . 1 1 23 23 GLN H H 1 8.285 0.02 . 1 . . . A 23 GLN H . 19200 1 201 . 1 1 23 23 GLN HA H 1 3.914 0.02 . 1 . . . A 23 GLN HA . 19200 1 202 . 1 1 23 23 GLN HB2 H 1 1.950 0.02 . 2 . . . A 23 GLN HB2 . 19200 1 203 . 1 1 23 23 GLN HB3 H 1 1.905 0.02 . 2 . . . A 23 GLN HB3 . 19200 1 204 . 1 1 23 23 GLN HG2 H 1 2.248 0.02 . 2 . . . A 23 GLN HG2 . 19200 1 205 . 1 1 23 23 GLN HG3 H 1 2.248 0.02 . 2 . . . A 23 GLN HG3 . 19200 1 206 . 1 1 23 23 GLN HE21 H 1 7.325 0.02 . 2 . . . A 23 GLN HE21 . 19200 1 207 . 1 1 23 23 GLN HE22 H 1 6.816 0.02 . 2 . . . A 23 GLN HE22 . 19200 1 208 . 1 1 23 23 GLN CA C 13 59.429 0.20 . 1 . . . A 23 GLN CA . 19200 1 209 . 1 1 23 23 GLN CB C 13 28.229 0.20 . 1 . . . A 23 GLN CB . 19200 1 210 . 1 1 23 23 GLN CG C 13 33.671 0.20 . 1 . . . A 23 GLN CG . 19200 1 211 . 1 1 23 23 GLN N N 15 121.357 0.12 . 1 . . . A 23 GLN N . 19200 1 212 . 1 1 23 23 GLN NE2 N 15 111.092 0.12 . 1 . . . A 23 GLN NE2 . 19200 1 213 . 1 1 24 24 PHE H H 1 7.218 0.02 . 1 . . . A 24 PHE H . 19200 1 214 . 1 1 24 24 PHE HA H 1 4.783 0.02 . 1 . . . A 24 PHE HA . 19200 1 215 . 1 1 24 24 PHE HB2 H 1 3.124 0.02 . 2 . . . A 24 PHE HB2 . 19200 1 216 . 1 1 24 24 PHE HB3 H 1 3.425 0.02 . 2 . . . A 24 PHE HB3 . 19200 1 217 . 1 1 24 24 PHE HD1 H 1 7.322 0.02 . 3 . . . A 24 PHE HD1 . 19200 1 218 . 1 1 24 24 PHE HD2 H 1 7.322 0.02 . 3 . . . A 24 PHE HD2 . 19200 1 219 . 1 1 24 24 PHE HE1 H 1 7.427 0.02 . 3 . . . A 24 PHE HE1 . 19200 1 220 . 1 1 24 24 PHE HE2 H 1 7.427 0.02 . 3 . . . A 24 PHE HE2 . 19200 1 221 . 1 1 24 24 PHE CA C 13 58.205 0.20 . 1 . . . A 24 PHE CA . 19200 1 222 . 1 1 24 24 PHE CB C 13 37.991 0.20 . 1 . . . A 24 PHE CB . 19200 1 223 . 1 1 24 24 PHE CD2 C 13 132.709 0.20 . 3 . . . A 24 PHE CD2 . 19200 1 224 . 1 1 24 24 PHE CE2 C 13 132.791 0.20 . 3 . . . A 24 PHE CE2 . 19200 1 225 . 1 1 24 24 PHE N N 15 113.078 0.12 . 1 . . . A 24 PHE N . 19200 1 226 . 1 1 25 25 TRP H H 1 7.925 0.02 . 1 . . . A 25 TRP H . 19200 1 227 . 1 1 25 25 TRP HA H 1 5.263 0.02 . 1 . . . A 25 TRP HA . 19200 1 228 . 1 1 25 25 TRP HB2 H 1 3.104 0.02 . 2 . . . A 25 TRP HB2 . 19200 1 229 . 1 1 25 25 TRP HB3 H 1 3.842 0.02 . 2 . . . A 25 TRP HB3 . 19200 1 230 . 1 1 25 25 TRP HD1 H 1 6.379 0.02 . 1 . . . A 25 TRP HD1 . 19200 1 231 . 1 1 25 25 TRP HE1 H 1 9.648 0.02 . 1 . . . A 25 TRP HE1 . 19200 1 232 . 1 1 25 25 TRP HE3 H 1 7.148 0.02 . 1 . . . A 25 TRP HE3 . 19200 1 233 . 1 1 25 25 TRP HZ2 H 1 7.339 0.02 . 1 . . . A 25 TRP HZ2 . 19200 1 234 . 1 1 25 25 TRP HZ3 H 1 7.239 0.02 . 1 . . . A 25 TRP HZ3 . 19200 1 235 . 1 1 25 25 TRP HH2 H 1 7.200 0.02 . 1 . . . A 25 TRP HH2 . 19200 1 236 . 1 1 25 25 TRP CA C 13 55.831 0.20 . 1 . . . A 25 TRP CA . 19200 1 237 . 1 1 25 25 TRP CB C 13 28.913 0.20 . 1 . . . A 25 TRP CB . 19200 1 238 . 1 1 25 25 TRP CD1 C 13 123.836 0.20 . 1 . . . A 25 TRP CD1 . 19200 1 239 . 1 1 25 25 TRP CE3 C 13 121.708 0.20 . 1 . . . A 25 TRP CE3 . 19200 1 240 . 1 1 25 25 TRP CZ2 C 13 114.886 0.20 . 1 . . . A 25 TRP CZ2 . 19200 1 241 . 1 1 25 25 TRP CZ3 C 13 121.603 0.20 . 1 . . . A 25 TRP CZ3 . 19200 1 242 . 1 1 25 25 TRP CH2 C 13 125.194 0.20 . 1 . . . A 25 TRP CH2 . 19200 1 243 . 1 1 25 25 TRP N N 15 119.501 0.12 . 1 . . . A 25 TRP N . 19200 1 244 . 1 1 25 25 TRP NE1 N 15 127.005 0.12 . 1 . . . A 25 TRP NE1 . 19200 1 245 . 1 1 26 26 ARG H H 1 8.126 0.02 . 1 . . . A 26 ARG H . 19200 1 246 . 1 1 26 26 ARG HA H 1 4.415 0.02 . 1 . . . A 26 ARG HA . 19200 1 247 . 1 1 26 26 ARG HB2 H 1 1.546 0.02 . 2 . . . A 26 ARG HB2 . 19200 1 248 . 1 1 26 26 ARG HB3 H 1 2.092 0.02 . 2 . . . A 26 ARG HB3 . 19200 1 249 . 1 1 26 26 ARG HG2 H 1 1.546 0.02 . 2 . . . A 26 ARG HG2 . 19200 1 250 . 1 1 26 26 ARG HG3 H 1 1.401 0.02 . 2 . . . A 26 ARG HG3 . 19200 1 251 . 1 1 26 26 ARG HD2 H 1 2.532 0.02 . 2 . . . A 26 ARG HD2 . 19200 1 252 . 1 1 26 26 ARG HD3 H 1 2.874 0.02 . 2 . . . A 26 ARG HD3 . 19200 1 253 . 1 1 26 26 ARG HE H 1 6.925 0.02 . 1 . . . A 26 ARG HE . 19200 1 254 . 1 1 26 26 ARG CA C 13 56.965 0.20 . 1 . . . A 26 ARG CA . 19200 1 255 . 1 1 26 26 ARG CB C 13 30.716 0.20 . 1 . . . A 26 ARG CB . 19200 1 256 . 1 1 26 26 ARG CG C 13 28.161 0.20 . 1 . . . A 26 ARG CG . 19200 1 257 . 1 1 26 26 ARG CD C 13 43.703 0.20 . 1 . . . A 26 ARG CD . 19200 1 258 . 1 1 26 26 ARG N N 15 126.678 0.12 . 1 . . . A 26 ARG N . 19200 1 259 . 1 1 26 26 ARG NE N 15 84.351 0.12 . 1 . . . A 26 ARG NE . 19200 1 260 . 1 1 27 27 CYS H H 1 8.927 0.02 . 1 . . . A 27 CYS H . 19200 1 261 . 1 1 27 27 CYS HA H 1 4.840 0.02 . 1 . . . A 27 CYS HA . 19200 1 262 . 1 1 27 27 CYS HB2 H 1 3.315 0.02 . 2 . . . A 27 CYS HB2 . 19200 1 263 . 1 1 27 27 CYS HB3 H 1 3.030 0.02 . 2 . . . A 27 CYS HB3 . 19200 1 264 . 1 1 27 27 CYS CA C 13 56.090 0.20 . 1 . . . A 27 CYS CA . 19200 1 265 . 1 1 27 27 CYS CB C 13 36.380 0.20 . 1 . . . A 27 CYS CB . 19200 1 266 . 1 1 27 27 CYS N N 15 123.876 0.12 . 1 . . . A 27 CYS N . 19200 1 267 . 1 1 28 28 ASP H H 1 9.642 0.02 . 1 . . . A 28 ASP H . 19200 1 268 . 1 1 28 28 ASP HA H 1 4.865 0.02 . 1 . . . A 28 ASP HA . 19200 1 269 . 1 1 28 28 ASP HB2 H 1 2.588 0.02 . 2 . . . A 28 ASP HB2 . 19200 1 270 . 1 1 28 28 ASP HB3 H 1 3.123 0.02 . 2 . . . A 28 ASP HB3 . 19200 1 271 . 1 1 28 28 ASP CA C 13 52.819 0.20 . 1 . . . A 28 ASP CA . 19200 1 272 . 1 1 28 28 ASP CB C 13 42.189 0.20 . 1 . . . A 28 ASP CB . 19200 1 273 . 1 1 28 28 ASP N N 15 121.299 0.12 . 1 . . . A 28 ASP N . 19200 1 274 . 1 1 29 29 GLY H H 1 9.361 0.02 . 1 . . . A 29 GLY H . 19200 1 275 . 1 1 29 29 GLY HA2 H 1 4.193 0.02 . 2 . . . A 29 GLY HA2 . 19200 1 276 . 1 1 29 29 GLY HA3 H 1 3.517 0.02 . 2 . . . A 29 GLY HA3 . 19200 1 277 . 1 1 29 29 GLY CA C 13 46.113 0.20 . 1 . . . A 29 GLY CA . 19200 1 278 . 1 1 29 29 GLY N N 15 111.548 0.12 . 1 . . . A 29 GLY N . 19200 1 279 . 1 1 30 30 GLN H H 1 7.513 0.02 . 1 . . . A 30 GLN H . 19200 1 280 . 1 1 30 30 GLN HA H 1 4.570 0.02 . 1 . . . A 30 GLN HA . 19200 1 281 . 1 1 30 30 GLN HB2 H 1 1.936 0.02 . 2 . . . A 30 GLN HB2 . 19200 1 282 . 1 1 30 30 GLN HB3 H 1 1.796 0.02 . 2 . . . A 30 GLN HB3 . 19200 1 283 . 1 1 30 30 GLN HG2 H 1 1.936 0.02 . 2 . . . A 30 GLN HG2 . 19200 1 284 . 1 1 30 30 GLN HG3 H 1 1.936 0.02 . 2 . . . A 30 GLN HG3 . 19200 1 285 . 1 1 30 30 GLN HE21 H 1 7.454 0.02 . 2 . . . A 30 GLN HE21 . 19200 1 286 . 1 1 30 30 GLN HE22 H 1 6.393 0.02 . 2 . . . A 30 GLN HE22 . 19200 1 287 . 1 1 30 30 GLN CA C 13 53.953 0.20 . 1 . . . A 30 GLN CA . 19200 1 288 . 1 1 30 30 GLN CB C 13 31.253 0.20 . 1 . . . A 30 GLN CB . 19200 1 289 . 1 1 30 30 GLN CG C 13 34.143 0.20 . 1 . . . A 30 GLN CG . 19200 1 290 . 1 1 30 30 GLN N N 15 119.081 0.12 . 1 . . . A 30 GLN N . 19200 1 291 . 1 1 30 30 GLN NE2 N 15 112.792 0.12 . 1 . . . A 30 GLN NE2 . 19200 1 292 . 1 1 31 31 VAL H H 1 9.403 0.02 . 1 . . . A 31 VAL H . 19200 1 293 . 1 1 31 31 VAL HA H 1 3.949 0.02 . 1 . . . A 31 VAL HA . 19200 1 294 . 1 1 31 31 VAL HB H 1 2.085 0.02 . 1 . . . A 31 VAL HB . 19200 1 295 . 1 1 31 31 VAL HG11 H 1 1.119 0.02 . 2 . . . A 31 VAL HG11 . 19200 1 296 . 1 1 31 31 VAL HG12 H 1 1.119 0.02 . 2 . . . A 31 VAL HG12 . 19200 1 297 . 1 1 31 31 VAL HG13 H 1 1.119 0.02 . 2 . . . A 31 VAL HG13 . 19200 1 298 . 1 1 31 31 VAL HG21 H 1 0.967 0.02 . 2 . . . A 31 VAL HG21 . 19200 1 299 . 1 1 31 31 VAL HG22 H 1 0.967 0.02 . 2 . . . A 31 VAL HG22 . 19200 1 300 . 1 1 31 31 VAL HG23 H 1 0.967 0.02 . 2 . . . A 31 VAL HG23 . 19200 1 301 . 1 1 31 31 VAL CA C 13 65.173 0.20 . 1 . . . A 31 VAL CA . 19200 1 302 . 1 1 31 31 VAL CB C 13 31.503 0.20 . 1 . . . A 31 VAL CB . 19200 1 303 . 1 1 31 31 VAL CG1 C 13 24.011 0.20 . 2 . . . A 31 VAL CG1 . 19200 1 304 . 1 1 31 31 VAL CG2 C 13 22.328 0.20 . 2 . . . A 31 VAL CG2 . 19200 1 305 . 1 1 31 31 VAL N N 15 130.267 0.12 . 1 . . . A 31 VAL N . 19200 1 306 . 1 1 32 32 ASP H H 1 10.474 0.02 . 1 . . . A 32 ASP H . 19200 1 307 . 1 1 32 32 ASP HA H 1 4.859 0.02 . 1 . . . A 32 ASP HA . 19200 1 308 . 1 1 32 32 ASP HB2 H 1 2.721 0.02 . 2 . . . A 32 ASP HB2 . 19200 1 309 . 1 1 32 32 ASP HB3 H 1 2.950 0.02 . 2 . . . A 32 ASP HB3 . 19200 1 310 . 1 1 32 32 ASP CA C 13 56.636 0.20 . 1 . . . A 32 ASP CA . 19200 1 311 . 1 1 32 32 ASP CB C 13 45.816 0.20 . 1 . . . A 32 ASP CB . 19200 1 312 . 1 1 32 32 ASP N N 15 131.364 0.12 . 1 . . . A 32 ASP N . 19200 1 313 . 1 1 33 33 CYS H H 1 8.231 0.02 . 1 . . . A 33 CYS H . 19200 1 314 . 1 1 33 33 CYS HA H 1 4.984 0.02 . 1 . . . A 33 CYS HA . 19200 1 315 . 1 1 33 33 CYS HB2 H 1 3.230 0.02 . 2 . . . A 33 CYS HB2 . 19200 1 316 . 1 1 33 33 CYS HB3 H 1 3.230 0.02 . 2 . . . A 33 CYS HB3 . 19200 1 317 . 1 1 33 33 CYS CA C 13 54.411 0.20 . 1 . . . A 33 CYS CA . 19200 1 318 . 1 1 33 33 CYS CB C 13 43.130 0.20 . 1 . . . A 33 CYS CB . 19200 1 319 . 1 1 33 33 CYS N N 15 119.127 0.12 . 1 . . . A 33 CYS N . 19200 1 320 . 1 1 34 34 ASP HA H 1 4.283 0.02 . 1 . . . A 34 ASP HA . 19200 1 321 . 1 1 34 34 ASP HB2 H 1 2.801 0.02 . 2 . . . A 34 ASP HB2 . 19200 1 322 . 1 1 34 34 ASP HB3 H 1 2.752 0.02 . 2 . . . A 34 ASP HB3 . 19200 1 323 . 1 1 34 34 ASP CA C 13 57.651 0.20 . 1 . . . A 34 ASP CA . 19200 1 324 . 1 1 34 34 ASP CB C 13 40.574 0.20 . 1 . . . A 34 ASP CB . 19200 1 325 . 1 1 35 35 ASN H H 1 7.842 0.02 . 1 . . . A 35 ASN H . 19200 1 326 . 1 1 35 35 ASN HA H 1 4.796 0.02 . 1 . . . A 35 ASN HA . 19200 1 327 . 1 1 35 35 ASN HB2 H 1 3.399 0.02 . 2 . . . A 35 ASN HB2 . 19200 1 328 . 1 1 35 35 ASN HB3 H 1 2.869 0.02 . 2 . . . A 35 ASN HB3 . 19200 1 329 . 1 1 35 35 ASN HD21 H 1 7.859 0.02 . 2 . . . A 35 ASN HD21 . 19200 1 330 . 1 1 35 35 ASN HD22 H 1 7.401 0.02 . 2 . . . A 35 ASN HD22 . 19200 1 331 . 1 1 35 35 ASN CA C 13 52.031 0.20 . 1 . . . A 35 ASN CA . 19200 1 332 . 1 1 35 35 ASN CB C 13 38.525 0.20 . 1 . . . A 35 ASN CB . 19200 1 333 . 1 1 35 35 ASN N N 15 114.887 0.12 . 1 . . . A 35 ASN N . 19200 1 334 . 1 1 35 35 ASN ND2 N 15 112.971 0.12 . 1 . . . A 35 ASN ND2 . 19200 1 335 . 1 1 36 36 GLY H H 1 8.269 0.02 . 1 . . . A 36 GLY H . 19200 1 336 . 1 1 36 36 GLY HA2 H 1 4.215 0.02 . 2 . . . A 36 GLY HA2 . 19200 1 337 . 1 1 36 36 GLY HA3 H 1 3.908 0.02 . 2 . . . A 36 GLY HA3 . 19200 1 338 . 1 1 36 36 GLY CA C 13 46.895 0.20 . 1 . . . A 36 GLY CA . 19200 1 339 . 1 1 36 36 GLY N N 15 106.757 0.12 . 1 . . . A 36 GLY N . 19200 1 340 . 1 1 37 37 SER H H 1 7.900 0.02 . 1 . . . A 37 SER H . 19200 1 341 . 1 1 37 37 SER HA H 1 4.026 0.02 . 1 . . . A 37 SER HA . 19200 1 342 . 1 1 37 37 SER HB2 H 1 3.976 0.02 . 2 . . . A 37 SER HB2 . 19200 1 343 . 1 1 37 37 SER HB3 H 1 4.121 0.02 . 2 . . . A 37 SER HB3 . 19200 1 344 . 1 1 37 37 SER CA C 13 62.619 0.20 . 1 . . . A 37 SER CA . 19200 1 345 . 1 1 37 37 SER CB C 13 63.494 0.20 . 1 . . . A 37 SER CB . 19200 1 346 . 1 1 37 37 SER N N 15 115.625 0.12 . 1 . . . A 37 SER N . 19200 1 347 . 1 1 38 38 ASP H H 1 9.737 0.02 . 1 . . . A 38 ASP H . 19200 1 348 . 1 1 38 38 ASP HA H 1 4.437 0.02 . 1 . . . A 38 ASP HA . 19200 1 349 . 1 1 38 38 ASP HB2 H 1 2.846 0.02 . 2 . . . A 38 ASP HB2 . 19200 1 350 . 1 1 38 38 ASP HB3 H 1 3.170 0.02 . 2 . . . A 38 ASP HB3 . 19200 1 351 . 1 1 38 38 ASP CA C 13 56.398 0.20 . 1 . . . A 38 ASP CA . 19200 1 352 . 1 1 38 38 ASP CB C 13 41.045 0.20 . 1 . . . A 38 ASP CB . 19200 1 353 . 1 1 38 38 ASP N N 15 117.183 0.12 . 1 . . . A 38 ASP N . 19200 1 354 . 1 1 39 39 GLU H H 1 7.511 0.02 . 1 . . . A 39 GLU H . 19200 1 355 . 1 1 39 39 GLU HA H 1 4.866 0.02 . 1 . . . A 39 GLU HA . 19200 1 356 . 1 1 39 39 GLU HB2 H 1 1.520 0.02 . 2 . . . A 39 GLU HB2 . 19200 1 357 . 1 1 39 39 GLU HB3 H 1 2.590 0.02 . 2 . . . A 39 GLU HB3 . 19200 1 358 . 1 1 39 39 GLU HG2 H 1 2.229 0.02 . 2 . . . A 39 GLU HG2 . 19200 1 359 . 1 1 39 39 GLU HG3 H 1 1.937 0.02 . 2 . . . A 39 GLU HG3 . 19200 1 360 . 1 1 39 39 GLU CA C 13 54.774 0.20 . 1 . . . A 39 GLU CA . 19200 1 361 . 1 1 39 39 GLU CB C 13 30.374 0.20 . 1 . . . A 39 GLU CB . 19200 1 362 . 1 1 39 39 GLU CG C 13 37.420 0.20 . 1 . . . A 39 GLU CG . 19200 1 363 . 1 1 39 39 GLU N N 15 116.916 0.12 . 1 . . . A 39 GLU N . 19200 1 364 . 1 1 40 40 GLN H H 1 7.084 0.02 . 1 . . . A 40 GLN H . 19200 1 365 . 1 1 40 40 GLN HA H 1 4.535 0.02 . 1 . . . A 40 GLN HA . 19200 1 366 . 1 1 40 40 GLN HB2 H 1 2.097 0.02 . 2 . . . A 40 GLN HB2 . 19200 1 367 . 1 1 40 40 GLN HB3 H 1 2.001 0.02 . 2 . . . A 40 GLN HB3 . 19200 1 368 . 1 1 40 40 GLN HG2 H 1 2.457 0.02 . 2 . . . A 40 GLN HG2 . 19200 1 369 . 1 1 40 40 GLN HG3 H 1 2.441 0.02 . 2 . . . A 40 GLN HG3 . 19200 1 370 . 1 1 40 40 GLN HE21 H 1 7.472 0.02 . 2 . . . A 40 GLN HE21 . 19200 1 371 . 1 1 40 40 GLN HE22 H 1 6.810 0.02 . 2 . . . A 40 GLN HE22 . 19200 1 372 . 1 1 40 40 GLN CA C 13 55.371 0.20 . 1 . . . A 40 GLN CA . 19200 1 373 . 1 1 40 40 GLN CB C 13 30.705 0.20 . 1 . . . A 40 GLN CB . 19200 1 374 . 1 1 40 40 GLN CG C 13 34.075 0.20 . 1 . . . A 40 GLN CG . 19200 1 375 . 1 1 40 40 GLN N N 15 120.503 0.12 . 1 . . . A 40 GLN N . 19200 1 376 . 1 1 40 40 GLN NE2 N 15 112.149 0.12 . 1 . . . A 40 GLN NE2 . 19200 1 377 . 1 1 41 41 GLY H H 1 8.992 0.02 . 1 . . . A 41 GLY H . 19200 1 378 . 1 1 41 41 GLY HA2 H 1 3.864 0.02 . 2 . . . A 41 GLY HA2 . 19200 1 379 . 1 1 41 41 GLY HA3 H 1 3.950 0.02 . 2 . . . A 41 GLY HA3 . 19200 1 380 . 1 1 41 41 GLY CA C 13 47.145 0.20 . 1 . . . A 41 GLY CA . 19200 1 381 . 1 1 41 41 GLY N N 15 113.842 0.12 . 1 . . . A 41 GLY N . 19200 1 382 . 1 1 42 42 CYS H H 1 7.787 0.02 . 1 . . . A 42 CYS H . 19200 1 383 . 1 1 42 42 CYS HA H 1 4.368 0.02 . 1 . . . A 42 CYS HA . 19200 1 384 . 1 1 42 42 CYS HB2 H 1 3.140 0.02 . 2 . . . A 42 CYS HB2 . 19200 1 385 . 1 1 42 42 CYS HB3 H 1 2.746 0.02 . 2 . . . A 42 CYS HB3 . 19200 1 386 . 1 1 42 42 CYS CA C 13 57.093 0.20 . 1 . . . A 42 CYS CA . 19200 1 387 . 1 1 42 42 CYS CB C 13 41.045 0.20 . 1 . . . A 42 CYS CB . 19200 1 388 . 1 1 42 42 CYS N N 15 124.471 0.12 . 1 . . . A 42 CYS N . 19200 1 stop_ save_