data_5972 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5972 _Entry.Title ; Proton Chemical Shifts for E coli ProP 468-497 peptide ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2003-10-14 _Entry.Accession_date 2003-10-15 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 David Zoetewey . L. . 5972 2 Brian Tripet . P. . 5972 3 Tatiana Kutateladze . G. . 5972 4 Michael Overduin . J. . 5972 5 Janet Wood . M. . 5972 6 Robert Hodges . S. . 5972 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5972 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 214 5972 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 3 . . 2008-07-16 2003-10-14 update BMRB 'Updating non-standard residue' 5972 2 . . 2008-03-24 . update BMRB . 5972 1 . . 2003-12-19 2003-10-14 original author . 5972 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5972 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14643666 _Citation.Full_citation . _Citation.Title ; Solution Structure of the C-terminal Antiparallel Coiled-coil Domain of Escherichia Coli Osmosensor ProP ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 334 _Citation.Journal_issue 5 _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 1063 _Citation.Page_last 1076 _Citation.Year 2003 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 David Zoetewey . L. . 5972 1 2 Brian Tripet . P. . 5972 1 3 Tatiana Kutateladze . G. . 5972 1 4 Michael Overduin . J. . 5972 1 5 Janet Wood . M. . 5972 1 6 Robert Hodges . S. . 5972 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'antiparallel coiled-coil' 5972 1 'transporter ProP' 5972 1 osmosensor 5972 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_ProP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_ProP _Assembly.Entry_ID 5972 _Assembly.ID 1 _Assembly.Name 'ProP antiparallel coiled-coil' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 5972 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 'ProP subunit A, ProP 468-497 monomer peptide' 1 $ProP . . . native . . 1 . . 5972 1 2 'ProP subunit B, ProP 468-497 monomer peptide' 1 $ProP . . . native . . 1 . . 5972 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 1R48 . . . . . . 5972 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'ProP antiparallel coiled-coil' system 5972 1 ProP abbreviation 5972 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'Putative Osmosensing Coiled-coil' 5972 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ProP _Entity.Sf_category entity _Entity.Sf_framecode ProP _Entity.Entry_ID 5972 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ProP _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 ; XXCGGDNIEQKIDDIDHEIA DLQAKRTRLVQQHPRX ; _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 36 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1R48 . "Solution Structure Of The C-Terminal Cytoplasmic Domain Residues 468-497 Of Escherichia Coli Protein Prop" . . . . . 93.94 33 100.00 100.00 5.35e-12 . . . . 5972 1 2 no DBJ BAB38516 . "low-affinity transport system proline permease II [Escherichia coli O157:H7 str. Sakai]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 3 no DBJ BAE78113 . "proline/glycine betaine transporter [Escherichia coli str. K-12 substr. W3110]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 4 no DBJ BAI57531 . "proline/betaine transport protein [Escherichia coli SE15]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 5 no DBJ BAJ45826 . "proline/betaine transporter [Escherichia coli DH1]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 6 no DBJ BAL40666 . "proline/glycine betaine transporter [Escherichia coli str. K-12 substr. MDS42]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 7 no EMBL CAP78584 . "Proline/betaine transporter [Escherichia coli LF82]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 8 no EMBL CAQ34460 . "ProP osmosensory MFS transporter [Escherichia coli BL21(DE3)]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 9 no EMBL CAR05769 . "proline/glycine betaine transporter [Escherichia coli S88]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 10 no EMBL CAR10804 . "proline/glycine betaine transporter [Escherichia coli ED1a]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 11 no EMBL CAR15757 . "proline/glycine betaine transporter [Escherichia coli UMN026]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 12 no GB AAA97010 . "CG Site No. 361 [Escherichia coli str. K-12 substr. MG1655]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 13 no GB AAB00919 . "a proline/betaine transporter [Escherichia coli]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 14 no GB AAC44538 . "ProP [Escherichia coli]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 15 no GB AAC77072 . "proline/glycine betaine transporter [Escherichia coli str. K-12 substr. MG1655]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 16 no GB AAG59310 . "low-affinity transport system; proline permease II [Escherichia coli O157:H7 str. EDL933]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 17 no REF NP_290744 . "proline/glycine betaine transporter [Escherichia coli O157:H7 str. EDL933]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 18 no REF NP_313120 . "proline/glycine betaine transporter [Escherichia coli O157:H7 str. Sakai]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 19 no REF NP_418535 . "proline/glycine betaine transporter [Escherichia coli str. K-12 substr. MG1655]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 20 no REF NP_756966 . "proline/glycine betaine transporter [Escherichia coli CFT073]" . . . . . 87.88 511 100.00 100.00 3.55e-11 . . . . 5972 1 21 no REF WP_000530019 . "proline/glycine betaine transporter [Shigella boydii]" . . . . . 87.88 508 100.00 100.00 3.53e-11 . . . . 5972 1 22 no SP P0C0L7 . "RecName: Full=Proline/betaine transporter; AltName: Full=Proline porter II; Short=PPII [Escherichia coli K-12]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 23 no SP P0C0L8 . "RecName: Full=Proline/betaine transporter; AltName: Full=Proline porter II; Short=PPII [Escherichia coli O157:H7]" . . . . . 87.88 500 100.00 100.00 3.46e-11 . . . . 5972 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID ProP common 5972 1 468-497 variant 5972 1 ProP abbreviation 5972 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 -5 ACE . 5972 1 2 -4 CAM . 5972 1 3 -3 CYS . 5972 1 4 -2 GLY . 5972 1 5 -1 GLY . 5972 1 6 468 ASP . 5972 1 7 469 ASN . 5972 1 8 470 ILE . 5972 1 9 471 GLU . 5972 1 10 472 GLN . 5972 1 11 473 LYS . 5972 1 12 474 ILE . 5972 1 13 475 ASP . 5972 1 14 476 ASP . 5972 1 15 477 ILE . 5972 1 16 478 ASP . 5972 1 17 479 HIS . 5972 1 18 480 GLU . 5972 1 19 481 ILE . 5972 1 20 482 ALA . 5972 1 21 483 ASP . 5972 1 22 484 LEU . 5972 1 23 485 GLN . 5972 1 24 486 ALA . 5972 1 25 487 LYS . 5972 1 26 488 ARG . 5972 1 27 489 THR . 5972 1 28 490 ARG . 5972 1 29 491 LEU . 5972 1 30 492 VAL . 5972 1 31 493 GLN . 5972 1 32 494 GLN . 5972 1 33 495 HIS . 5972 1 34 496 PRO . 5972 1 35 497 ARG . 5972 1 36 498 NH2 . 5972 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 . ACE 1 1 5972 1 . CAM 2 2 5972 1 . CYS 3 3 5972 1 . GLY 4 4 5972 1 . GLY 5 5 5972 1 . ASP 6 6 5972 1 . ASN 7 7 5972 1 . ILE 8 8 5972 1 . GLU 9 9 5972 1 . GLN 10 10 5972 1 . LYS 11 11 5972 1 . ILE 12 12 5972 1 . ASP 13 13 5972 1 . ASP 14 14 5972 1 . ILE 15 15 5972 1 . ASP 16 16 5972 1 . HIS 17 17 5972 1 . GLU 18 18 5972 1 . ILE 19 19 5972 1 . ALA 20 20 5972 1 . ASP 21 21 5972 1 . LEU 22 22 5972 1 . GLN 23 23 5972 1 . ALA 24 24 5972 1 . LYS 25 25 5972 1 . ARG 26 26 5972 1 . THR 27 27 5972 1 . ARG 28 28 5972 1 . LEU 29 29 5972 1 . VAL 30 30 5972 1 . GLN 31 31 5972 1 . GLN 32 32 5972 1 . HIS 33 33 5972 1 . PRO 34 34 5972 1 . ARG 35 35 5972 1 . NH2 36 36 5972 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 5972 _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 $ProP . 562 organism . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . ctyoplasmic . . . ProP . . . . 5972 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 5972 _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 $ProP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . 'Synthesized using t-Boc chemistry' . . 5972 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 5972 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _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 ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _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 . _Chem_comp.Processing_site PDBE _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 Thu Jul 21 11:53:59 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=CC SMILES ACDLabs 10.04 5972 ACE CC=O SMILES_CANONICAL CACTVS 3.341 5972 ACE CC=O SMILES CACTVS 3.341 5972 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5972 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 5972 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 5972 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 5972 ACE 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 acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 5972 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5972 ACE 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 C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 5972 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 5972 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 5972 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 5972 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 5972 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 5972 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 5972 ACE 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 . DOUB C O no N 1 . 5972 ACE 2 . SING C CH3 no N 2 . 5972 ACE 3 . SING C H no N 3 . 5972 ACE 4 . SING CH3 H1 no N 4 . 5972 ACE 5 . SING CH3 H2 no N 5 . 5972 ACE 6 . SING CH3 H3 no N 6 . 5972 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 5972 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _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 'H2 N' _Chem_comp.Formula_weight 16.023 _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 2FLY _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 Wed Jul 20 11:58:19 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 N SMILES ACDLabs 10.04 5972 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 5972 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 5972 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 5972 NH2 [NH2] SMILES CACTVS 3.341 5972 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5972 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 5972 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 5972 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5972 NH2 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 N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 5972 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 5972 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 5972 NH2 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 N HN1 no N 1 . 5972 NH2 2 . SING N HN2 no N 2 . 5972 NH2 stop_ save_ save_chem_comp_CAM _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CAM _Chem_comp.Entry_ID 5972 _Chem_comp.ID CAM _Chem_comp.Provenance . _Chem_comp.Name CAMPHOR _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CAM _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 CAM _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 'C10 H16 O' _Chem_comp.Formula_weight 152.233 _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 6CP4 _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 Thu Aug 11 10:34:59 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=C1CC2CCC1(C)C2(C)C SMILES ACDLabs 10.04 5972 CAM CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 SMILES_CANONICAL CACTVS 3.341 5972 CAM CC1(C)[CH]2CC[C]1(C)C(=O)C2 SMILES CACTVS 3.341 5972 CAM CC1([C@@H]2CC[C@]1(C(=O)C2)C)C SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5972 CAM CC1(C2CCC1(C(=O)C2)C)C SMILES 'OpenEye OEToolkits' 1.5.0 5972 CAM InChI=1S/C10H16O/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 InChI InChI 1.03 5972 CAM DSSYKIVIOFKYAU-XCBNKYQSSA-N InChIKey InChI 1.03 5972 CAM 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 (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one 'SYSTEMATIC NAME' ACDLabs 10.04 5972 CAM (1R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-6-one 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5972 CAM 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 . . . . 7.555 . 7.626 . 14.568 . -0.525 0.535 -0.253 1 . 5972 CAM C2 . C2 . . C . . N 0 . . . . no no . . . . 9.049 . 7.681 . 14.338 . 0.171 -0.172 -1.422 2 . 5972 CAM O . O . . O . . N 0 . . . . no no . . . . 9.869 . 7.674 . 15.253 . -0.138 -0.138 -2.589 3 . 5972 CAM C3 . C3 . . C . . N 0 . . . . no no . . . . 9.410 . 7.829 . 12.905 . 1.332 -0.943 -0.781 4 . 5972 CAM C4 . C4 . . C . . R 0 . . . . no no . . . . 7.974 . 7.821 . 12.357 . 1.247 -0.603 0.738 5 . 5972 CAM C5 . C5 . . C . . N 0 . . . . no no . . . . 7.442 . 6.364 . 12.568 . 1.657 0.897 0.841 6 . 5972 CAM C6 . C6 . . C . . N 0 . . . . no no . . . . 7.071 . 6.245 . 14.075 . 0.484 1.663 0.186 7 . 5972 CAM C7 . C7 . . C . . N 0 . . . . no no . . . . 7.205 . 8.569 . 13.435 . -0.308 -0.491 0.912 8 . 5972 CAM C8 . C8 . . C . . N 0 . . . . no no . . . . 7.795 . 10.001 . 13.656 . -1.014 -1.822 0.645 9 . 5972 CAM C9 . C9 . . C . . N 0 . . . . no no . . . . 5.685 . 8.565 . 13.158 . -0.694 0.091 2.273 10 . 5972 CAM C10 . C10 . . C . . N 0 . . . . no no . . . . 7.146 . 8.136 . 15.934 . -1.967 0.988 -0.492 11 . 5972 CAM H31 . H31 . . H . . N 0 . . . . no no . . . . 10.055 . 8.695 . 12.629 . 2.285 -0.589 -1.175 12 . 5972 CAM H32 . H32 . . H . . N 0 . . . . no no . . . . 10.121 . 7.083 . 12.479 . 1.221 -2.013 -0.959 13 . 5972 CAM H4 . H4 . . H . . N 0 . . . . no no . . . . 7.896 . 8.199 . 11.310 . 1.763 -1.288 1.411 14 . 5972 CAM H51 . H51 . . H . . N 0 . . . . no no . . . . 6.603 . 6.096 . 11.883 . 1.767 1.191 1.885 15 . 5972 CAM H52 . H52 . . H . . N 0 . . . . no no . . . . 8.155 . 5.578 . 12.225 . 2.582 1.078 0.294 16 . 5972 CAM H61 . H61 . . H . . N 0 . . . . no no . . . . 7.485 . 5.360 . 14.612 . 0.022 2.338 0.906 17 . 5972 CAM H62 . H62 . . H . . N 0 . . . . no no . . . . 6.008 . 5.990 . 14.298 . 0.832 2.217 -0.685 18 . 5972 CAM H81 . H81 . . H . . N 0 . . . . no no . . . . 7.537 . 10.695 . 12.822 . -0.748 -2.537 1.424 19 . 5972 CAM H82 . H82 . . H . . N 0 . . . . no no . . . . 7.481 . 10.419 . 14.640 . -2.093 -1.668 0.647 20 . 5972 CAM H83 . H83 . . H . . N 0 . . . . no no . . . . 8.896 . 9.962 . 13.823 . -0.704 -2.210 -0.324 21 . 5972 CAM H91 . H91 . . H . . N 0 . . . . no no . . . . 5.427 . 9.259 . 12.324 . -0.426 -0.613 3.060 22 . 5972 CAM H92 . H92 . . H . . N 0 . . . . no no . . . . 5.305 . 7.534 . 12.966 . -0.162 1.030 2.430 23 . 5972 CAM H93 . H93 . . H . . N 0 . . . . no no . . . . 5.099 . 8.793 . 14.078 . -1.768 0.274 2.299 24 . 5972 CAM H101 . H101 . . H . . N 0 . . . . no no . . . . 6.044 . 8.095 . 16.103 . -1.988 1.725 -1.295 25 . 5972 CAM H102 . H102 . . H . . N 0 . . . . no no . . . . 7.692 . 7.594 . 16.740 . -2.576 0.128 -0.772 26 . 5972 CAM H103 . H103 . . H . . N 0 . . . . no no . . . . 7.537 . 9.165 . 16.107 . -2.365 1.433 0.419 27 . 5972 CAM 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 . 5972 CAM 2 . SING C1 C6 no N 2 . 5972 CAM 3 . SING C1 C7 no N 3 . 5972 CAM 4 . SING C1 C10 no N 4 . 5972 CAM 5 . DOUB C2 O no N 5 . 5972 CAM 6 . SING C2 C3 no N 6 . 5972 CAM 7 . SING C3 C4 no N 7 . 5972 CAM 8 . SING C3 H31 no N 8 . 5972 CAM 9 . SING C3 H32 no N 9 . 5972 CAM 10 . SING C4 C5 no N 10 . 5972 CAM 11 . SING C4 C7 no N 11 . 5972 CAM 12 . SING C4 H4 no N 12 . 5972 CAM 13 . SING C5 C6 no N 13 . 5972 CAM 14 . SING C5 H51 no N 14 . 5972 CAM 15 . SING C5 H52 no N 15 . 5972 CAM 16 . SING C6 H61 no N 16 . 5972 CAM 17 . SING C6 H62 no N 17 . 5972 CAM 18 . SING C7 C8 no N 18 . 5972 CAM 19 . SING C7 C9 no N 19 . 5972 CAM 20 . SING C8 H81 no N 20 . 5972 CAM 21 . SING C8 H82 no N 21 . 5972 CAM 22 . SING C8 H83 no N 22 . 5972 CAM 23 . SING C9 H91 no N 23 . 5972 CAM 24 . SING C9 H92 no N 24 . 5972 CAM 25 . SING C9 H93 no N 25 . 5972 CAM 26 . SING C10 H101 no N 26 . 5972 CAM 27 . SING C10 H102 no N 27 . 5972 CAM 28 . SING C10 H103 no N 28 . 5972 CAM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5972 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 ProP . . . 1 $ProP . . 3.0 . . mM . . . . 5972 1 2 'potassium phosphate' . . . . . . . 50 . . mM . . . . 5972 1 3 KCl . . . . . . . 100 . . mM . . . . 5972 1 4 D2O . . . . . . . 10 . . % . . . . 5972 1 5 H2O . . . . . . . 90 . . % . . . . 5972 1 stop_ save_ ####################### # Sample conditions # ####################### save_H2O_condition _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode H2O_condition _Sample_condition_list.Entry_ID 5972 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.0 0.3 n/a 5972 1 temperature 298 1 K 5972 1 'ionic strength' 0.15 . M 5972 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 5972 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID FT 5972 1 phasing 5972 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 5972 _Software.ID 2 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'simulated annealing' 5972 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 5972 _Software.ID 3 _Software.Name NMRView _Software.Version 5.0.4 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Semi-automated Peakpicking' 5972 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5972 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Oxford _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5972 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Oxford _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5972 _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_1 Varian Oxford . 600 . . . 5972 1 2 NMR_spectrometer_2 Varian Oxford . 500 . . . 5972 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 5972 _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 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $H2O_condition . . . . . . . . . . . . . . . . . . . . . 5972 1 2 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $H2O_condition . . . . . . . . . . . . . . . . . . . . . 5972 1 3 COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $H2O_condition . . . . . . . . . . . . . . . . . . . . . 5972 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 5972 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 5972 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_shiftset _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode shiftset _Assigned_chem_shift_list.Entry_ID 5972 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $H2O_condition _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 5972 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 3 3 CYS H H 1 8.491 0.01 . 1 . . . . . . . . 5972 1 2 . 1 1 3 3 CYS HA H 1 4.543 0.01 . 1 . . . . . . . . 5972 1 3 . 1 1 3 3 CYS HB2 H 1 2.978 0.01 . 2 . . . . . . . . 5972 1 4 . 1 1 3 3 CYS HB3 H 1 3.091 0.01 . 2 . . . . . . . . 5972 1 5 . 1 1 4 4 GLY H H 1 8.657 0.01 . 1 . . . . . . . . 5972 1 6 . 1 1 4 4 GLY HA2 H 1 3.968 0.01 . 1 . . . . . . . . 5972 1 7 . 1 1 4 4 GLY HA3 H 1 3.968 0.01 . 1 . . . . . . . . 5972 1 8 . 1 1 5 5 GLY H H 1 8.286 0.01 . 1 . . . . . . . . 5972 1 9 . 1 1 5 5 GLY HA2 H 1 3.944 0.01 . 1 . . . . . . . . 5972 1 10 . 1 1 5 5 GLY HA3 H 1 3.944 0.01 . 1 . . . . . . . . 5972 1 11 . 1 1 6 6 ASP H H 1 8.286 0.01 . 1 . . . . . . . . 5972 1 12 . 1 1 6 6 ASP HA H 1 4.612 0.01 . 1 . . . . . . . . 5972 1 13 . 1 1 6 6 ASP HB2 H 1 2.633 0.01 . 2 . . . . . . . . 5972 1 14 . 1 1 6 6 ASP HB3 H 1 2.676 0.01 . 2 . . . . . . . . 5972 1 15 . 1 1 7 7 ASN H H 1 8.422 0.01 . 1 . . . . . . . . 5972 1 16 . 1 1 7 7 ASN HA H 1 4.707 0.01 . 1 . . . . . . . . 5972 1 17 . 1 1 7 7 ASN HB2 H 1 2.827 0.01 . 2 . . . . . . . . 5972 1 18 . 1 1 7 7 ASN HB3 H 1 2.914 0.01 . 2 . . . . . . . . 5972 1 19 . 1 1 7 7 ASN HD21 H 1 6.949 0.01 . 2 . . . . . . . . 5972 1 20 . 1 1 7 7 ASN HD22 H 1 7.598 0.01 . 2 . . . . . . . . 5972 1 21 . 1 1 8 8 ILE H H 1 8.174 0.01 . 1 . . . . . . . . 5972 1 22 . 1 1 8 8 ILE HA H 1 3.768 0.01 . 1 . . . . . . . . 5972 1 23 . 1 1 8 8 ILE HB H 1 1.841 0.01 . 1 . . . . . . . . 5972 1 24 . 1 1 8 8 ILE HG12 H 1 1.355 0.01 . 2 . . . . . . . . 5972 1 25 . 1 1 8 8 ILE HG13 H 1 1.240 0.01 . 2 . . . . . . . . 5972 1 26 . 1 1 8 8 ILE HG21 H 1 0.798 0.01 . 1 . . . . . . . . 5972 1 27 . 1 1 8 8 ILE HG22 H 1 0.798 0.01 . 1 . . . . . . . . 5972 1 28 . 1 1 8 8 ILE HG23 H 1 0.798 0.01 . 1 . . . . . . . . 5972 1 29 . 1 1 8 8 ILE HD11 H 1 0.759 0.01 . 1 . . . . . . . . 5972 1 30 . 1 1 8 8 ILE HD12 H 1 0.759 0.01 . 1 . . . . . . . . 5972 1 31 . 1 1 8 8 ILE HD13 H 1 0.759 0.01 . 1 . . . . . . . . 5972 1 32 . 1 1 9 9 GLU H H 1 8.367 0.01 . 1 . . . . . . . . 5972 1 33 . 1 1 9 9 GLU HA H 1 3.878 0.01 . 1 . . . . . . . . 5972 1 34 . 1 1 9 9 GLU HB2 H 1 2.018 0.01 . 2 . . . . . . . . 5972 1 35 . 1 1 9 9 GLU HB3 H 1 2.020 0.01 . 2 . . . . . . . . 5972 1 36 . 1 1 9 9 GLU HG2 H 1 2.365 0.01 . 2 . . . . . . . . 5972 1 37 . 1 1 9 9 GLU HG3 H 1 2.351 0.01 . 2 . . . . . . . . 5972 1 38 . 1 1 10 10 GLN H H 1 7.874 0.01 . 1 . . . . . . . . 5972 1 39 . 1 1 10 10 GLN HA H 1 4.041 0.01 . 1 . . . . . . . . 5972 1 40 . 1 1 10 10 GLN HB2 H 1 2.070 0.01 . 2 . . . . . . . . 5972 1 41 . 1 1 10 10 GLN HB3 H 1 2.073 0.01 . 2 . . . . . . . . 5972 1 42 . 1 1 10 10 GLN HG2 H 1 2.375 0.01 . 1 . . . . . . . . 5972 1 43 . 1 1 10 10 GLN HG3 H 1 2.375 0.01 . 1 . . . . . . . . 5972 1 44 . 1 1 10 10 GLN HE21 H 1 6.880 0.01 . 2 . . . . . . . . 5972 1 45 . 1 1 10 10 GLN HE22 H 1 7.668 0.01 . 2 . . . . . . . . 5972 1 46 . 1 1 11 11 LYS H H 1 7.755 0.01 . 1 . . . . . . . . 5972 1 47 . 1 1 11 11 LYS HA H 1 4.129 0.01 . 1 . . . . . . . . 5972 1 48 . 1 1 11 11 LYS HB2 H 1 1.979 0.01 . 2 . . . . . . . . 5972 1 49 . 1 1 11 11 LYS HB3 H 1 1.983 0.01 . 2 . . . . . . . . 5972 1 50 . 1 1 11 11 LYS HG2 H 1 1.827 0.01 . 2 . . . . . . . . 5972 1 51 . 1 1 11 11 LYS HG3 H 1 1.847 0.01 . 2 . . . . . . . . 5972 1 52 . 1 1 11 11 LYS HD2 H 1 1.468 0.01 . 2 . . . . . . . . 5972 1 53 . 1 1 11 11 LYS HD3 H 1 1.463 0.01 . 2 . . . . . . . . 5972 1 54 . 1 1 11 11 LYS HE2 H 1 2.977 0.01 . 1 . . . . . . . . 5972 1 55 . 1 1 11 11 LYS HE3 H 1 2.977 0.01 . 1 . . . . . . . . 5972 1 56 . 1 1 12 12 ILE H H 1 8.215 0.01 . 1 . . . . . . . . 5972 1 57 . 1 1 12 12 ILE HA H 1 3.494 0.01 . 1 . . . . . . . . 5972 1 58 . 1 1 12 12 ILE HB H 1 1.855 0.01 . 1 . . . . . . . . 5972 1 59 . 1 1 12 12 ILE HG12 H 1 1.751 0.01 . 2 . . . . . . . . 5972 1 60 . 1 1 12 12 ILE HG13 H 1 0.847 0.01 . 2 . . . . . . . . 5972 1 61 . 1 1 12 12 ILE HG21 H 1 1.051 0.01 . 1 . . . . . . . . 5972 1 62 . 1 1 12 12 ILE HG22 H 1 1.051 0.01 . 1 . . . . . . . . 5972 1 63 . 1 1 12 12 ILE HG23 H 1 1.051 0.01 . 1 . . . . . . . . 5972 1 64 . 1 1 12 12 ILE HD11 H 1 0.739 0.01 . 1 . . . . . . . . 5972 1 65 . 1 1 12 12 ILE HD12 H 1 0.739 0.01 . 1 . . . . . . . . 5972 1 66 . 1 1 12 12 ILE HD13 H 1 0.739 0.01 . 1 . . . . . . . . 5972 1 67 . 1 1 13 13 ASP H H 1 8.125 0.01 . 1 . . . . . . . . 5972 1 68 . 1 1 13 13 ASP HA H 1 4.337 0.01 . 1 . . . . . . . . 5972 1 69 . 1 1 13 13 ASP HB2 H 1 2.703 0.01 . 2 . . . . . . . . 5972 1 70 . 1 1 13 13 ASP HB3 H 1 2.822 0.01 . 2 . . . . . . . . 5972 1 71 . 1 1 14 14 ASP H H 1 8.407 0.01 . 1 . . . . . . . . 5972 1 72 . 1 1 14 14 ASP HA H 1 4.443 0.01 . 1 . . . . . . . . 5972 1 73 . 1 1 14 14 ASP HB2 H 1 2.900 0.01 . 2 . . . . . . . . 5972 1 74 . 1 1 14 14 ASP HB3 H 1 2.881 0.01 . 2 . . . . . . . . 5972 1 75 . 1 1 15 15 ILE H H 1 7.907 0.01 . 1 . . . . . . . . 5972 1 76 . 1 1 15 15 ILE HA H 1 3.793 0.01 . 1 . . . . . . . . 5972 1 77 . 1 1 15 15 ILE HB H 1 1.965 0.01 . 1 . . . . . . . . 5972 1 78 . 1 1 15 15 ILE HG12 H 1 1.042 0.01 . 2 . . . . . . . . 5972 1 79 . 1 1 15 15 ILE HG13 H 1 1.093 0.01 . 2 . . . . . . . . 5972 1 80 . 1 1 15 15 ILE HG21 H 1 0.977 0.01 . 1 . . . . . . . . 5972 1 81 . 1 1 15 15 ILE HG22 H 1 0.977 0.01 . 1 . . . . . . . . 5972 1 82 . 1 1 15 15 ILE HG23 H 1 0.977 0.01 . 1 . . . . . . . . 5972 1 83 . 1 1 15 15 ILE HD11 H 1 0.783 0.01 . 1 . . . . . . . . 5972 1 84 . 1 1 15 15 ILE HD12 H 1 0.783 0.01 . 1 . . . . . . . . 5972 1 85 . 1 1 15 15 ILE HD13 H 1 0.783 0.01 . 1 . . . . . . . . 5972 1 86 . 1 1 16 16 ASP H H 1 8.851 0.01 . 1 . . . . . . . . 5972 1 87 . 1 1 16 16 ASP HA H 1 4.424 0.01 . 1 . . . . . . . . 5972 1 88 . 1 1 16 16 ASP HB2 H 1 2.877 0.01 . 2 . . . . . . . . 5972 1 89 . 1 1 16 16 ASP HB3 H 1 2.846 0.01 . 2 . . . . . . . . 5972 1 90 . 1 1 17 17 HIS H H 1 8.362 0.01 . 1 . . . . . . . . 5972 1 91 . 1 1 17 17 HIS HA H 1 4.403 0.01 . 1 . . . . . . . . 5972 1 92 . 1 1 17 17 HIS HB2 H 1 3.444 0.01 . 2 . . . . . . . . 5972 1 93 . 1 1 17 17 HIS HB3 H 1 3.402 0.01 . 2 . . . . . . . . 5972 1 94 . 1 1 17 17 HIS HD2 H 1 8.645 0.01 . 1 . . . . . . . . 5972 1 95 . 1 1 17 17 HIS HE1 H 1 7.362 0.01 . 1 . . . . . . . . 5972 1 96 . 1 1 18 18 GLU H H 1 8.245 0.01 . 1 . . . . . . . . 5972 1 97 . 1 1 18 18 GLU HA H 1 4.159 0.01 . 1 . . . . . . . . 5972 1 98 . 1 1 18 18 GLU HB2 H 1 2.142 0.01 . 2 . . . . . . . . 5972 1 99 . 1 1 18 18 GLU HB3 H 1 2.363 0.01 . 2 . . . . . . . . 5972 1 100 . 1 1 18 18 GLU HG2 H 1 2.574 0.01 . 2 . . . . . . . . 5972 1 101 . 1 1 18 18 GLU HG3 H 1 2.590 0.01 . 2 . . . . . . . . 5972 1 102 . 1 1 19 19 ILE H H 1 9.040 0.01 . 1 . . . . . . . . 5972 1 103 . 1 1 19 19 ILE HA H 1 3.503 0.01 . 1 . . . . . . . . 5972 1 104 . 1 1 19 19 ILE HB H 1 1.896 0.01 . 1 . . . . . . . . 5972 1 105 . 1 1 19 19 ILE HG12 H 1 0.976 0.01 . 2 . . . . . . . . 5972 1 106 . 1 1 19 19 ILE HG13 H 1 0.869 0.01 . 2 . . . . . . . . 5972 1 107 . 1 1 19 19 ILE HG21 H 1 0.822 0.01 . 9 . . . . . . . . 5972 1 108 . 1 1 19 19 ILE HG22 H 1 0.822 0.01 . 9 . . . . . . . . 5972 1 109 . 1 1 19 19 ILE HG23 H 1 0.822 0.01 . 9 . . . . . . . . 5972 1 110 . 1 1 19 19 ILE HD11 H 1 0.822 0.01 . 9 . . . . . . . . 5972 1 111 . 1 1 19 19 ILE HD12 H 1 0.822 0.01 . 9 . . . . . . . . 5972 1 112 . 1 1 19 19 ILE HD13 H 1 0.822 0.01 . 9 . . . . . . . . 5972 1 113 . 1 1 20 20 ALA H H 1 7.894 0.01 . 1 . . . . . . . . 5972 1 114 . 1 1 20 20 ALA HA H 1 4.187 0.01 . 1 . . . . . . . . 5972 1 115 . 1 1 20 20 ALA HB1 H 1 1.501 0.01 . 1 . . . . . . . . 5972 1 116 . 1 1 20 20 ALA HB2 H 1 1.501 0.01 . 1 . . . . . . . . 5972 1 117 . 1 1 20 20 ALA HB3 H 1 1.501 0.01 . 1 . . . . . . . . 5972 1 118 . 1 1 21 21 ASP H H 1 8.089 0.01 . 1 . . . . . . . . 5972 1 119 . 1 1 21 21 ASP HA H 1 4.446 0.01 . 1 . . . . . . . . 5972 1 120 . 1 1 21 21 ASP HB2 H 1 2.731 0.01 . 2 . . . . . . . . 5972 1 121 . 1 1 21 21 ASP HB3 H 1 2.785 0.01 . 2 . . . . . . . . 5972 1 122 . 1 1 22 22 LEU H H 1 8.240 0.01 . 1 . . . . . . . . 5972 1 123 . 1 1 22 22 LEU HA H 1 4.055 0.01 . 1 . . . . . . . . 5972 1 124 . 1 1 22 22 LEU HB2 H 1 2.041 0.01 . 1 . . . . . . . . 5972 1 125 . 1 1 22 22 LEU HB3 H 1 2.041 0.01 . 1 . . . . . . . . 5972 1 126 . 1 1 22 22 LEU HG H 1 1.379 0.01 . 1 . . . . . . . . 5972 1 127 . 1 1 22 22 LEU HD11 H 1 0.954 0.01 . 2 . . . . . . . . 5972 1 128 . 1 1 22 22 LEU HD12 H 1 0.954 0.01 . 2 . . . . . . . . 5972 1 129 . 1 1 22 22 LEU HD13 H 1 0.954 0.01 . 2 . . . . . . . . 5972 1 130 . 1 1 22 22 LEU HD21 H 1 0.911 0.01 . 2 . . . . . . . . 5972 1 131 . 1 1 22 22 LEU HD22 H 1 0.911 0.01 . 2 . . . . . . . . 5972 1 132 . 1 1 22 22 LEU HD23 H 1 0.911 0.01 . 2 . . . . . . . . 5972 1 133 . 1 1 23 23 GLN H H 1 8.952 0.01 . 1 . . . . . . . . 5972 1 134 . 1 1 23 23 GLN HA H 1 3.959 0.01 . 1 . . . . . . . . 5972 1 135 . 1 1 23 23 GLN HB2 H 1 2.266 0.01 . 2 . . . . . . . . 5972 1 136 . 1 1 23 23 GLN HB3 H 1 2.352 0.01 . 2 . . . . . . . . 5972 1 137 . 1 1 23 23 GLN HG2 H 1 2.563 0.01 . 2 . . . . . . . . 5972 1 138 . 1 1 23 23 GLN HG3 H 1 2.006 0.01 . 2 . . . . . . . . 5972 1 139 . 1 1 23 23 GLN HE21 H 1 6.732 0.01 . 2 . . . . . . . . 5972 1 140 . 1 1 23 23 GLN HE22 H 1 7.138 0.01 . 2 . . . . . . . . 5972 1 141 . 1 1 24 24 ALA H H 1 8.021 0.01 . 1 . . . . . . . . 5972 1 142 . 1 1 24 24 ALA HA H 1 4.190 0.01 . 1 . . . . . . . . 5972 1 143 . 1 1 24 24 ALA HB1 H 1 1.564 0.01 . 1 . . . . . . . . 5972 1 144 . 1 1 24 24 ALA HB2 H 1 1.564 0.01 . 1 . . . . . . . . 5972 1 145 . 1 1 24 24 ALA HB3 H 1 1.564 0.01 . 1 . . . . . . . . 5972 1 146 . 1 1 25 25 LYS H H 1 7.972 0.01 . 1 . . . . . . . . 5972 1 147 . 1 1 25 25 LYS HA H 1 3.933 0.01 . 1 . . . . . . . . 5972 1 148 . 1 1 25 25 LYS HB2 H 1 1.911 0.01 . 2 . . . . . . . . 5972 1 149 . 1 1 25 25 LYS HB3 H 1 2.005 0.01 . 2 . . . . . . . . 5972 1 150 . 1 1 25 25 LYS HG2 H 1 1.332 0.01 . 2 . . . . . . . . 5972 1 151 . 1 1 25 25 LYS HG3 H 1 1.375 0.01 . 2 . . . . . . . . 5972 1 152 . 1 1 25 25 LYS HD2 H 1 1.564 0.01 . 2 . . . . . . . . 5972 1 153 . 1 1 25 25 LYS HD3 H 1 1.636 0.01 . 2 . . . . . . . . 5972 1 154 . 1 1 25 25 LYS HE2 H 1 2.958 0.01 . 2 . . . . . . . . 5972 1 155 . 1 1 25 25 LYS HE3 H 1 2.917 0.01 . 2 . . . . . . . . 5972 1 156 . 1 1 26 26 ARG H H 1 8.717 0.01 . 1 . . . . . . . . 5972 1 157 . 1 1 26 26 ARG HA H 1 3.701 0.01 . 1 . . . . . . . . 5972 1 158 . 1 1 26 26 ARG HB2 H 1 2.048 0.01 . 2 . . . . . . . . 5972 1 159 . 1 1 26 26 ARG HB3 H 1 2.062 0.01 . 2 . . . . . . . . 5972 1 160 . 1 1 26 26 ARG HG2 H 1 1.453 0.01 . 2 . . . . . . . . 5972 1 161 . 1 1 26 26 ARG HG3 H 1 1.395 0.01 . 2 . . . . . . . . 5972 1 162 . 1 1 26 26 ARG HD2 H 1 3.203 0.01 . 2 . . . . . . . . 5972 1 163 . 1 1 26 26 ARG HD3 H 1 3.204 0.01 . 2 . . . . . . . . 5972 1 164 . 1 1 26 26 ARG HE H 1 9.511 0.01 . 1 . . . . . . . . 5972 1 165 . 1 1 26 26 ARG HH11 H 1 6.874 0.01 . 1 . . . . . . . . 5972 1 166 . 1 1 26 26 ARG HH12 H 1 6.874 0.01 . 1 . . . . . . . . 5972 1 167 . 1 1 26 26 ARG HH21 H 1 6.915 0.01 . 2 . . . . . . . . 5972 1 168 . 1 1 26 26 ARG HH22 H 1 6.896 0.01 . 2 . . . . . . . . 5972 1 169 . 1 1 27 27 THR H H 1 8.190 0.01 . 1 . . . . . . . . 5972 1 170 . 1 1 27 27 THR HA H 1 3.875 0.01 . 1 . . . . . . . . 5972 1 171 . 1 1 27 27 THR HB H 1 4.255 0.01 . 1 . . . . . . . . 5972 1 172 . 1 1 27 27 THR HG21 H 1 1.212 0.01 . 1 . . . . . . . . 5972 1 173 . 1 1 27 27 THR HG22 H 1 1.212 0.01 . 1 . . . . . . . . 5972 1 174 . 1 1 27 27 THR HG23 H 1 1.212 0.01 . 1 . . . . . . . . 5972 1 175 . 1 1 28 28 ARG H H 1 7.510 0.01 . 1 . . . . . . . . 5972 1 176 . 1 1 28 28 ARG HA H 1 4.067 0.01 . 1 . . . . . . . . 5972 1 177 . 1 1 28 28 ARG HB2 H 1 1.896 0.01 . 2 . . . . . . . . 5972 1 178 . 1 1 28 28 ARG HB3 H 1 1.922 0.01 . 2 . . . . . . . . 5972 1 179 . 1 1 28 28 ARG HG2 H 1 1.604 0.01 . 2 . . . . . . . . 5972 1 180 . 1 1 28 28 ARG HG3 H 1 1.791 0.01 . 2 . . . . . . . . 5972 1 181 . 1 1 28 28 ARG HD2 H 1 3.217 0.01 . 2 . . . . . . . . 5972 1 182 . 1 1 28 28 ARG HD3 H 1 3.191 0.01 . 2 . . . . . . . . 5972 1 183 . 1 1 28 28 ARG HH11 H 1 7.271 0.01 . 2 . . . . . . . . 5972 1 184 . 1 1 28 28 ARG HH12 H 1 7.292 0.01 . 2 . . . . . . . . 5972 1 185 . 1 1 28 28 ARG HH21 H 1 7.281 0.01 . 2 . . . . . . . . 5972 1 186 . 1 1 28 28 ARG HH22 H 1 7.228 0.01 . 2 . . . . . . . . 5972 1 187 . 1 1 29 29 LEU H H 1 7.745 0.01 . 1 . . . . . . . . 5972 1 188 . 1 1 29 29 LEU HA H 1 4.111 0.01 . 1 . . . . . . . . 5972 1 189 . 1 1 29 29 LEU HB2 H 1 2.010 0.01 . 2 . . . . . . . . 5972 1 190 . 1 1 29 29 LEU HB3 H 1 2.161 0.01 . 2 . . . . . . . . 5972 1 191 . 1 1 29 29 LEU HG H 1 1.355 0.01 . 1 . . . . . . . . 5972 1 192 . 1 1 29 29 LEU HD11 H 1 0.874 0.01 . 2 . . . . . . . . 5972 1 193 . 1 1 29 29 LEU HD12 H 1 0.874 0.01 . 2 . . . . . . . . 5972 1 194 . 1 1 29 29 LEU HD13 H 1 0.874 0.01 . 2 . . . . . . . . 5972 1 195 . 1 1 29 29 LEU HD21 H 1 0.891 0.01 . 2 . . . . . . . . 5972 1 196 . 1 1 29 29 LEU HD22 H 1 0.891 0.01 . 2 . . . . . . . . 5972 1 197 . 1 1 29 29 LEU HD23 H 1 0.891 0.01 . 2 . . . . . . . . 5972 1 198 . 1 1 30 30 VAL H H 1 8.135 0.01 . 1 . . . . . . . . 5972 1 199 . 1 1 30 30 VAL HA H 1 3.734 0.01 . 1 . . . . . . . . 5972 1 200 . 1 1 30 30 VAL HB H 1 2.189 0.01 . 1 . . . . . . . . 5972 1 201 . 1 1 30 30 VAL HG11 H 1 1.056 0.01 . 2 . . . . . . . . 5972 1 202 . 1 1 30 30 VAL HG12 H 1 1.056 0.01 . 2 . . . . . . . . 5972 1 203 . 1 1 30 30 VAL HG13 H 1 1.056 0.01 . 2 . . . . . . . . 5972 1 204 . 1 1 30 30 VAL HG21 H 1 0.957 0.01 . 2 . . . . . . . . 5972 1 205 . 1 1 30 30 VAL HG22 H 1 0.957 0.01 . 2 . . . . . . . . 5972 1 206 . 1 1 30 30 VAL HG23 H 1 0.957 0.01 . 2 . . . . . . . . 5972 1 207 . 1 1 31 31 GLN H H 1 7.855 0.01 . 1 . . . . . . . . 5972 1 208 . 1 1 31 31 GLN HA H 1 4.108 0.01 . 1 . . . . . . . . 5972 1 209 . 1 1 31 31 GLN HB2 H 1 2.112 0.01 . 2 . . . . . . . . 5972 1 210 . 1 1 31 31 GLN HB3 H 1 2.133 0.01 . 2 . . . . . . . . 5972 1 211 . 1 1 31 31 GLN HG2 H 1 2.563 0.01 . 2 . . . . . . . . 5972 1 212 . 1 1 31 31 GLN HG3 H 1 2.411 0.01 . 2 . . . . . . . . 5972 1 213 . 1 1 31 31 GLN HE21 H 1 6.871 0.01 . 2 . . . . . . . . 5972 1 214 . 1 1 31 31 GLN HE22 H 1 7.528 0.01 . 2 . . . . . . . . 5972 1 215 . 1 1 32 32 GLN H H 1 7.720 0.01 . 1 . . . . . . . . 5972 1 216 . 1 1 32 32 GLN HA H 1 4.208 0.01 . 1 . . . . . . . . 5972 1 217 . 1 1 32 32 GLN HB2 H 1 2.056 0.01 . 2 . . . . . . . . 5972 1 218 . 1 1 32 32 GLN HB3 H 1 2.080 0.01 . 2 . . . . . . . . 5972 1 219 . 1 1 32 32 GLN HG2 H 1 2.385 0.01 . 2 . . . . . . . . 5972 1 220 . 1 1 32 32 GLN HG3 H 1 2.480 0.01 . 2 . . . . . . . . 5972 1 221 . 1 1 32 32 GLN HE21 H 1 6.816 0.01 . 2 . . . . . . . . 5972 1 222 . 1 1 32 32 GLN HE22 H 1 7.421 0.01 . 2 . . . . . . . . 5972 1 223 . 1 1 33 33 HIS H H 1 7.954 0.01 . 1 . . . . . . . . 5972 1 224 . 1 1 33 33 HIS HA H 1 4.922 0.01 . 1 . . . . . . . . 5972 1 225 . 1 1 33 33 HIS HB2 H 1 3.242 0.01 . 2 . . . . . . . . 5972 1 226 . 1 1 33 33 HIS HB3 H 1 3.102 0.01 . 2 . . . . . . . . 5972 1 227 . 1 1 33 33 HIS HD2 H 1 8.561 0.01 . 1 . . . . . . . . 5972 1 228 . 1 1 33 33 HIS HE1 H 1 7.332 0.01 . 1 . . . . . . . . 5972 1 229 . 1 1 34 34 PRO HA H 1 4.460 0.01 . 1 . . . . . . . . 5972 1 230 . 1 1 34 34 PRO HB2 H 1 1.938 0.01 . 2 . . . . . . . . 5972 1 231 . 1 1 34 34 PRO HB3 H 1 2.274 0.01 . 2 . . . . . . . . 5972 1 232 . 1 1 34 34 PRO HG2 H 1 2.017 0.01 . 2 . . . . . . . . 5972 1 233 . 1 1 34 34 PRO HG3 H 1 2.006 0.01 . 2 . . . . . . . . 5972 1 234 . 1 1 34 34 PRO HD2 H 1 3.514 0.01 . 2 . . . . . . . . 5972 1 235 . 1 1 34 34 PRO HD3 H 1 3.619 0.01 . 2 . . . . . . . . 5972 1 236 . 1 1 35 35 ARG H H 1 8.493 0.01 . 1 . . . . . . . . 5972 1 237 . 1 1 35 35 ARG HA H 1 4.285 0.01 . 1 . . . . . . . . 5972 1 238 . 1 1 35 35 ARG HB2 H 1 1.878 0.01 . 2 . . . . . . . . 5972 1 239 . 1 1 35 35 ARG HB3 H 1 1.846 0.01 . 2 . . . . . . . . 5972 1 240 . 1 1 35 35 ARG HG2 H 1 1.673 0.01 . 2 . . . . . . . . 5972 1 241 . 1 1 35 35 ARG HG3 H 1 1.769 0.01 . 2 . . . . . . . . 5972 1 242 . 1 1 35 35 ARG HD2 H 1 2.856 0.01 . 2 . . . . . . . . 5972 1 243 . 1 1 35 35 ARG HD3 H 1 3.222 0.01 . 2 . . . . . . . . 5972 1 244 . 1 1 35 35 ARG HE H 1 9.505 0.01 . 1 . . . . . . . . 5972 1 245 . 1 1 35 35 ARG HH11 H 1 7.292 0.01 . 2 . . . . . . . . 5972 1 246 . 1 1 35 35 ARG HH12 H 1 7.292 0.01 . 2 . . . . . . . . 5972 1 247 . 1 1 35 35 ARG HH21 H 1 7.337 0.01 . 2 . . . . . . . . 5972 1 248 . 1 1 35 35 ARG HH22 H 1 7.337 0.01 . 2 . . . . . . . . 5972 1 stop_ save_