data_4192 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4192 _Entry.Title ; Helical Structure of Polypeptides from the C-terminal Half of HIV-1 Vpr ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-08-31 _Entry.Accession_date 1998-08-31 _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 S. Yao . . . 4192 2 A. Azad . A. . 4192 3 I. Macreadie . G. . 4192 4 R. Norton . S. . 4192 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4192 coupling_constants 1 4192 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 255 4192 'coupling constants' 24 4192 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 . . 2008-07-10 1998-08-31 update BMRB 'Updating non-standard residue' 4192 2 . . 2008-03-24 . update BMRB . 4192 1 . . 2000-04-04 1998-08-31 original author . 4192 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4192 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Yao, S., Azad, A.A., Macreadie I.G., and Norton, R.S., "Helical Structure of Polypeptides from the C-terminal Half of HIV-1 Vpr," Protein Pept. Lett. 5, 127-134 (1998). ; _Citation.Title 'Helical Structure of Polypeptides from the C-terminal Half of HIV-1 Vpr' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Pept. Lett.' _Citation.Journal_name_full 'Protein and Peptide Letters' _Citation.Journal_volume 5 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 127 _Citation.Page_last 134 _Citation.Year 1998 _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 S. Yao . . . 4192 1 2 A. Azad . A. . 4192 1 3 I. Macreadie . G. . 4192 1 4 R. Norton . S. . 4192 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID helix 4192 1 HIV 4192 1 'viral protein' 4192 1 'vpr fragment' 4192 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_Vpr50_82 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_Vpr50_82 _Assembly.Entry_ID 4192 _Assembly.ID 1 _Assembly.Name 'vpr fragment, HIV viral protein' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not reported' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4192 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 Vpr50-82 1 $Vpr50_82 . . . native . . . . . 4192 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 yes PDB 1BDE . 'Helical Structure Of Polypeptides From The C-Terminal Half Of Hiv-1 Vpr, Nmr, 20 Structures' . . . . 4192 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID Vpr50-82 abbreviation 4192 1 'vpr fragment, HIV viral protein' system 4192 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Vpr50_82 _Entity.Sf_category entity _Entity.Sf_framecode Vpr50_82 _Entity.Entry_ID 4192 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HIV viral protein,vpr fragment' _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 ; XGDTWAGVEAIIRILQQLLF IHFRIGCRHSRIX ; _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 33 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not reported' _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 2015-11-25 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 1BDE . "Helical Structure Of Polypeptides From The C-Terminal Half Of Hiv-1 Vpr, Nmr, 20 Structures" . . . . . 93.94 35 100.00 100.00 4.27e-12 . . . . 4192 1 2 no PDB 1DSJ . "Nmr Solution Structure Of Vpr50_75, 20 Structures" . . . . . 75.76 28 100.00 100.00 2.41e-07 . . . . 4192 1 3 no PDB 1DSK . "Nmr Solution Structure Of Vpr59_86, 20 Structures" . . . . . 69.70 28 100.00 100.00 2.64e-05 . . . . 4192 1 4 no DBJ BAA93963 . "Vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 3.64e-12 . . . . 4192 1 5 no DBJ BAA93964 . "Vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 3.52e-12 . . . . 4192 1 6 no DBJ BAA93965 . "Vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 2.97e-12 . . . . 4192 1 7 no DBJ BAA93971 . "Vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 2.88e-12 . . . . 4192 1 8 no DBJ BAA93978 . "Vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 3.83e-12 . . . . 4192 1 9 no EMBL CAA92868 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 4.79e-12 . . . . 4192 1 10 no EMBL CAA92869 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 3.41e-12 . . . . 4192 1 11 no EMBL CAA92870 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 3.75e-12 . . . . 4192 1 12 no EMBL CAA92871 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 3.38e-12 . . . . 4192 1 13 no EMBL CAA92872 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 3.52e-12 . . . . 4192 1 14 no GB AAA44855 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 4.99e-12 . . . . 4192 1 15 no GB AAA44990 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 3.56e-12 . . . . 4192 1 16 no GB AAA45062 . "vpr protein [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 4.94e-12 . . . . 4192 1 17 no GB AAA79521 . "vpr [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 3.07e-12 . . . . 4192 1 18 no GB AAA79528 . "vpr [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 3.31e-12 . . . . 4192 1 19 no REF NP_057852 . "Vpr [Human immunodeficiency virus 1]" . . . . . 93.94 96 100.00 100.00 4.59e-12 . . . . 4192 1 20 no SP P05928 . "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" . . . . . 93.94 96 100.00 100.00 4.40e-12 . . . . 4192 1 21 no SP P05950 . "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" . . . . . 93.94 96 100.00 100.00 4.99e-12 . . . . 4192 1 22 no SP P05951 . "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" . . . . . 93.94 96 100.00 100.00 4.94e-12 . . . . 4192 1 23 no SP P12520 . "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" . . . . . 93.94 96 100.00 100.00 3.56e-12 . . . . 4192 1 24 no SP P20883 . "RecName: Full=Protein Vpr; AltName: Full=R ORF protein; AltName: Full=Viral protein R" . . . . . 93.94 96 100.00 100.00 3.10e-12 . . . . 4192 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'HIV viral protein,vpr fragment' common 4192 1 Vpr50-82 abbreviation 4192 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 50 3NF . 4192 1 2 51 GLY . 4192 1 3 52 ASP . 4192 1 4 53 THR . 4192 1 5 54 TRP . 4192 1 6 55 ALA . 4192 1 7 56 GLY . 4192 1 8 57 VAL . 4192 1 9 58 GLU . 4192 1 10 59 ALA . 4192 1 11 60 ILE . 4192 1 12 61 ILE . 4192 1 13 62 ARG . 4192 1 14 63 ILE . 4192 1 15 64 LEU . 4192 1 16 65 GLN . 4192 1 17 66 GLN . 4192 1 18 67 LEU . 4192 1 19 68 LEU . 4192 1 20 69 PHE . 4192 1 21 70 ILE . 4192 1 22 71 HIS . 4192 1 23 72 PHE . 4192 1 24 73 ARG . 4192 1 25 74 ILE . 4192 1 26 75 GLY . 4192 1 27 76 CYS . 4192 1 28 77 ARG . 4192 1 29 78 HIS . 4192 1 30 79 SER . 4192 1 31 80 ARG . 4192 1 32 81 ILE . 4192 1 33 82 GM1 . 4192 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 . 3NF 1 1 4192 1 . GLY 2 2 4192 1 . ASP 3 3 4192 1 . THR 4 4 4192 1 . TRP 5 5 4192 1 . ALA 6 6 4192 1 . GLY 7 7 4192 1 . VAL 8 8 4192 1 . GLU 9 9 4192 1 . ALA 10 10 4192 1 . ILE 11 11 4192 1 . ILE 12 12 4192 1 . ARG 13 13 4192 1 . ILE 14 14 4192 1 . LEU 15 15 4192 1 . GLN 16 16 4192 1 . GLN 17 17 4192 1 . LEU 18 18 4192 1 . LEU 19 19 4192 1 . PHE 20 20 4192 1 . ILE 21 21 4192 1 . HIS 22 22 4192 1 . PHE 23 23 4192 1 . ARG 24 24 4192 1 . ILE 25 25 4192 1 . GLY 26 26 4192 1 . CYS 27 27 4192 1 . ARG 28 28 4192 1 . HIS 29 29 4192 1 . SER 30 30 4192 1 . ARG 31 31 4192 1 . ILE 32 32 4192 1 . GM1 33 33 4192 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 4192 _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 $Vpr50_82 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 4192 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 4192 _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 $Vpr50_82 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4192 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_3NF _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_3NF _Chem_comp.Entry_ID 4192 _Chem_comp.ID 3NF _Chem_comp.Provenance . _Chem_comp.Name N-acetyl-L-tyrosine _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code . _Chem_comp.PDB_code 3NF _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2010-06-11 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code Y _Chem_comp.Three_letter_code 3NF _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 TYR _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic yes _Chem_comp.Formula 'C11 H13 N O4' _Chem_comp.Formula_weight 223.225 _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 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 Jul 14 16:20:57 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 CAHKINHBCWCHCF-JTQLQIEISA-N InChIKey InChI 1.03 4192 3NF CC(=O)NC(Cc1ccc(cc1)O)C(=O)O SMILES 'OpenEye OEToolkits' 1.7.0 4192 3NF CC(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)O SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 4192 3NF CC(=O)N[C@@H](Cc1ccc(O)cc1)C(O)=O SMILES_CANONICAL CACTVS 3.370 4192 3NF CC(=O)N[CH](Cc1ccc(O)cc1)C(O)=O SMILES CACTVS 3.370 4192 3NF InChI=1S/C11H13NO4/c1-7(13)12-10(11(15)16)6-8-2-4-9(14)5-3-8/h2-5,10,14H,6H2,1H3,(H,12,13)(H,15,16)/t10-/m0/s1 InChI InChI 1.03 4192 3NF O=C(O)C(NC(=O)C)Cc1ccc(O)cc1 SMILES ACDLabs 12.01 4192 3NF 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 '(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.7.0 4192 3NF N-acetyl-L-tyrosine 'SYSTEMATIC NAME' ACDLabs 12.01 4192 3NF 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 O1 . O1 . . O . . N 0 . . . . no no . . . . 12.832 . -34.568 . 10.065 . -2.071 1.676 -1.458 1 . 4192 3NF C2 . C2 . . C . . N 0 . . . . no no . . . . 12.467 . -34.943 . 8.960 . -1.702 1.863 -0.317 2 . 4192 3NF C3 . C3 . . C . . N 0 . . . . no no . . . . 13.270 . -35.881 . 8.105 . -1.686 3.259 0.250 3 . 4192 3NF N4 . N4 . . N . . N 0 . . . . no no . . . . 11.314 . -34.536 . 8.446 . -1.313 0.822 0.444 4 . 4192 3NF C5 . C5 . . C . . S 0 . . . . no no . . . . 10.511 . -33.553 . 9.146 . -1.334 -0.536 -0.106 5 . 4192 3NF C6 . C6 . . C . . N 0 . . . . no no . . . . 9.912 . -34.135 . 10.408 . -2.714 -1.121 0.054 6 . 4192 3NF O7 . O7 . . O . . N 0 . . . . no no . . . . 9.506 . -35.320 . 10.391 . -3.589 -0.471 0.575 7 . 4192 3NF OXT . OXT . . O . . N 0 . . . . no yes . . . . 9.843 . -33.431 . 11.445 . -2.970 -2.365 -0.381 8 . 4192 3NF C9 . C9 . . C . . N 0 . . . . no no . . . . 9.493 . -33.015 . 8.135 . -0.322 -1.406 0.642 9 . 4192 3NF C10 . C10 . . C . . N 0 . . . . yes no . . . . 8.323 . -32.282 . 8.743 . 1.071 -0.892 0.382 10 . 4192 3NF C11 . C11 . . C . . N 0 . . . . yes no . . . . 7.267 . -33.025 . 9.240 . 1.793 -1.372 -0.695 11 . 4192 3NF C12 . C12 . . C . . N 0 . . . . yes no . . . . 6.172 . -32.382 . 9.794 . 3.070 -0.903 -0.936 12 . 4192 3NF C13 . C13 . . C . . N 0 . . . . yes no . . . . 6.130 . -30.998 . 9.837 . 3.627 0.051 -0.097 13 . 4192 3NF C14 . C14 . . C . . N 0 . . . . yes no . . . . 7.178 . -30.238 . 9.332 . 2.900 0.531 0.983 14 . 4192 3NF C15 . C15 . . C . . N 0 . . . . yes no . . . . 8.283 . -30.888 . 8.781 . 1.622 0.063 1.216 15 . 4192 3NF O16 . O16 . . O . . N 0 . . . . no no . . . . 5.040 . -30.406 . 10.383 . 4.884 0.513 -0.331 16 . 4192 3NF H3 . H3 . . H . . N 0 . . . . no no . . . . 14.198 . -36.153 . 8.630 . -2.647 3.472 0.719 17 . 4192 3NF H3A . H3A . . H . . N 0 . . . . no no . . . . 12.682 . -36.789 . 7.905 . -0.893 3.340 0.994 18 . 4192 3NF H3B . H3B . . H . . N 0 . . . . no no . . . . 13.518 . -35.388 . 7.154 . -1.506 3.975 -0.552 19 . 4192 3NF H2 . H2 . . H . . N 0 . . . . no yes . . . . 10.998 . -34.908 . 7.573 . -1.018 0.971 1.356 20 . 4192 3NF H5 . H5 . . H . . N 0 . . . . no no . . . . 11.112 . -32.708 . 9.513 . -1.074 -0.504 -1.164 21 . 4192 3NF HXT . HXT . . H . . N 0 . . . . no yes . . . . 9.455 . -33.939 . 12.148 . -3.870 -2.697 -0.256 22 . 4192 3NF H9 . H9 . . H . . N 0 . . . . no no . . . . 10.019 . -32.313 . 7.471 . -0.529 -1.366 1.712 23 . 4192 3NF H9A . H9A . . H . . N 0 . . . . no no . . . . 9.095 . -33.872 . 7.572 . -0.400 -2.436 0.294 24 . 4192 3NF H11 . H11 . . H . . N 0 . . . . no no . . . . 7.296 . -34.104 . 9.196 . 1.359 -2.115 -1.348 25 . 4192 3NF H12 . H12 . . H . . N 0 . . . . no no . . . . 5.351 . -32.960 . 10.192 . 3.634 -1.279 -1.777 26 . 4192 3NF H14 . H14 . . H . . N 0 . . . . no no . . . . 7.138 . -29.159 . 9.365 . 3.332 1.274 1.637 27 . 4192 3NF H15 . H15 . . H . . N 0 . . . . no no . . . . 9.106 . -30.313 . 8.384 . 1.054 0.440 2.053 28 . 4192 3NF HO16 . HO16 . . H . . N 0 . . . . no no . . . . 5.141 . -29.462 . 10.348 . 4.916 1.288 -0.909 29 . 4192 3NF 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 C2 O1 no N 1 . 4192 3NF 2 . SING C3 C2 no N 2 . 4192 3NF 3 . SING N4 C2 no N 3 . 4192 3NF 4 . SING C3 H3 no N 4 . 4192 3NF 5 . SING C3 H3A no N 5 . 4192 3NF 6 . SING C3 H3B no N 6 . 4192 3NF 7 . SING N4 C5 no N 7 . 4192 3NF 8 . SING N4 H2 no N 8 . 4192 3NF 9 . SING C9 C5 no N 9 . 4192 3NF 10 . SING C5 C6 no N 10 . 4192 3NF 11 . SING C5 H5 no N 11 . 4192 3NF 12 . DOUB O7 C6 no N 12 . 4192 3NF 13 . SING C6 OXT no N 13 . 4192 3NF 14 . SING OXT HXT no N 14 . 4192 3NF 15 . SING C9 C10 no N 15 . 4192 3NF 16 . SING C9 H9 no N 16 . 4192 3NF 17 . SING C9 H9A no N 17 . 4192 3NF 18 . DOUB C10 C15 yes N 18 . 4192 3NF 19 . SING C10 C11 yes N 19 . 4192 3NF 20 . DOUB C11 C12 yes N 20 . 4192 3NF 21 . SING C11 H11 no N 21 . 4192 3NF 22 . SING C12 C13 yes N 22 . 4192 3NF 23 . SING C12 H12 no N 23 . 4192 3NF 24 . DOUB C14 C13 yes N 24 . 4192 3NF 25 . SING C13 O16 no N 25 . 4192 3NF 26 . SING C15 C14 yes N 26 . 4192 3NF 27 . SING C14 H14 no N 27 . 4192 3NF 28 . SING C15 H15 no N 28 . 4192 3NF 29 . SING O16 HO16 no N 29 . 4192 3NF stop_ save_ save_chem_comp_GM1 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_GM1 _Chem_comp.Entry_ID 4192 _Chem_comp.ID GM1 _Chem_comp.Provenance . _Chem_comp.Name AMINOMETHYLAMIDE _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code GM1 _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 GM1 _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 GLYCINAMID _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'C2 H6 N2 O' _Chem_comp.Formula_weight 74.082 _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 1JAO _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 Jul 14 16:23:20 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 BEBCJVAWIBVWNZ-UHFFFAOYSA-N InChIKey InChI 1.03 4192 GM1 C(C(=O)N)N SMILES 'OpenEye OEToolkits' 1.5.0 4192 GM1 C(C(=O)N)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4192 GM1 InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5) InChI InChI 1.03 4192 GM1 NCC(N)=O SMILES CACTVS 3.341 4192 GM1 NCC(N)=O SMILES_CANONICAL CACTVS 3.341 4192 GM1 O=C(N)CN SMILES ACDLabs 10.04 4192 GM1 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 2-aminoethanamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4192 GM1 glycinamide 'SYSTEMATIC NAME' ACDLabs 10.04 4192 GM1 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 . . N 0 . . . . no no . . . . 32.172 . 58.343 . 45.357 . -0.040 -0.005 -0.518 1 . 4192 GM1 N1 . N1 . . N . . N 0 . . . . no no . . . . 32.163 . 57.038 . 45.644 . 0.556 0.018 -1.726 2 . 4192 GM1 O1 . O1 . . O . . N 0 . . . . no no . . . . 32.781 . 58.798 . 44.383 . -1.251 -0.021 -0.440 3 . 4192 GM1 C2 . C2 . . C . . N 0 . . . . no no . . . . 30.950 . 59.092 . 45.827 . 0.795 -0.012 0.735 4 . 4192 GM1 N2 . N2 . . N . . N 0 . . . . no no . . . . 30.888 . 59.478 . 47.217 . -0.085 -0.039 1.911 5 . 4192 GM1 HN11 . HN11 . . H . . N 0 . . . . no no . . . . 31.389 . 56.631 . 46.151 . 0.018 0.022 -2.533 6 . 4192 GM1 HN12 . HN12 . . H . . N 0 . . . . no no . . . . 32.968 . 56.545 . 45.298 . 1.524 0.030 -1.788 7 . 4192 GM1 H21 . H21 . . H . . N 0 . . . . no no . . . . 30.806 . 59.995 . 45.189 . 1.413 0.884 0.765 8 . 4192 GM1 H22 . H22 . . H . . N 0 . . . . no no . . . . 30.038 . 58.504 . 45.569 . 1.435 -0.894 0.740 9 . 4192 GM1 HN21 . HN21 . . H . . N 0 . . . . no no . . . . 31.177 . 60.375 . 47.487 . 0.514 -0.042 2.722 10 . 4192 GM1 HN22 . HN22 . . H . . N 0 . . . . no no . . . . 31.722 . 60.015 . 47.452 . -0.581 0.839 1.921 11 . 4192 GM1 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 N1 no N 1 . 4192 GM1 2 . DOUB C1 O1 no N 2 . 4192 GM1 3 . SING C1 C2 no N 3 . 4192 GM1 4 . SING N1 HN11 no N 4 . 4192 GM1 5 . SING N1 HN12 no N 5 . 4192 GM1 6 . SING C2 N2 no N 6 . 4192 GM1 7 . SING C2 H21 no N 7 . 4192 GM1 8 . SING C2 H22 no N 8 . 4192 GM1 9 . SING N2 HN21 no N 9 . 4192 GM1 10 . SING N2 HN22 no N 10 . 4192 GM1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4192 _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 'HIV viral protein,vpr fragment' . . . 1 $Vpr50_82 . . 1.5 . . mM . . . . 4192 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4192 _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' 10 . mM 4192 1 pH 5.0 0.2 n/a 4192 1 pressure 1 . atm 4192 1 temperature 298 0.5 K 4192 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4192 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4192 _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_one Bruker DRX . 600 . . . 4192 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 4192 _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_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4192 1 2 TOCSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4192 1 3 DQFCOSY . . . . . . . . . . . 1 $sample_one . . . 1 $sample_conditions_one . . . 1 $NMR_spectrometer_one . . . . . . . . . . . . . . . . 4192 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4192 _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 0.00 . direct . . . . 1 $entry_citation . . 1 $entry_citation 4192 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4192 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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_one . 4192 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 3NF CH3 H 1 1.91 . . 1 . . . . . . . . 4192 1 2 . 1 1 1 1 3NF H H 1 7.76 . . 1 . . . . . . . . 4192 1 3 . 1 1 1 1 3NF HA H 1 4.48 . . 1 . . . . . . . . 4192 1 4 . 1 1 1 1 3NF HB2 H 1 3.02 . . 2 . . . . . . . . 4192 1 5 . 1 1 1 1 3NF HB3 H 1 2.86 . . 2 . . . . . . . . 4192 1 6 . 1 1 1 1 3NF HD1 H 1 7.05 . . 1 . . . . . . . . 4192 1 7 . 1 1 1 1 3NF HD2 H 1 7.05 . . 1 . . . . . . . . 4192 1 8 . 1 1 1 1 3NF HE1 H 1 6.79 . . 1 . . . . . . . . 4192 1 9 . 1 1 1 1 3NF HE2 H 1 6.79 . . 1 . . . . . . . . 4192 1 10 . 1 1 2 2 GLY H H 1 8.17 . . 1 . . . . . . . . 4192 1 11 . 1 1 2 2 GLY HA2 H 1 3.94 . . 2 . . . . . . . . 4192 1 12 . 1 1 2 2 GLY HA3 H 1 3.82 . . 2 . . . . . . . . 4192 1 13 . 1 1 3 3 ASP H H 1 8.11 . . 1 . . . . . . . . 4192 1 14 . 1 1 3 3 ASP HA H 1 4.64 . . 1 . . . . . . . . 4192 1 15 . 1 1 3 3 ASP HB2 H 1 2.68 . . 1 . . . . . . . . 4192 1 16 . 1 1 3 3 ASP HB3 H 1 2.68 . . 1 . . . . . . . . 4192 1 17 . 1 1 4 4 THR H H 1 8.01 . . 1 . . . . . . . . 4192 1 18 . 1 1 4 4 THR HA H 1 4.16 . . 1 . . . . . . . . 4192 1 19 . 1 1 4 4 THR HB H 1 4.11 . . 1 . . . . . . . . 4192 1 20 . 1 1 4 4 THR HG21 H 1 1.11 . . 1 . . . . . . . . 4192 1 21 . 1 1 4 4 THR HG22 H 1 1.11 . . 1 . . . . . . . . 4192 1 22 . 1 1 4 4 THR HG23 H 1 1.11 . . 1 . . . . . . . . 4192 1 23 . 1 1 5 5 TRP H H 1 8.00 . . 1 . . . . . . . . 4192 1 24 . 1 1 5 5 TRP HA H 1 4.55 . . 1 . . . . . . . . 4192 1 25 . 1 1 5 5 TRP HB2 H 1 3.33 . . 2 . . . . . . . . 4192 1 26 . 1 1 5 5 TRP HB3 H 1 3.27 . . 2 . . . . . . . . 4192 1 27 . 1 1 5 5 TRP HD1 H 1 7.22 . . 1 . . . . . . . . 4192 1 28 . 1 1 5 5 TRP HE1 H 1 9.80 . . 1 . . . . . . . . 4192 1 29 . 1 1 5 5 TRP HE3 H 1 7.55 . . 1 . . . . . . . . 4192 1 30 . 1 1 5 5 TRP HZ2 H 1 7.40 . . 1 . . . . . . . . 4192 1 31 . 1 1 5 5 TRP HZ3 H 1 7.07 . . 1 . . . . . . . . 4192 1 32 . 1 1 5 5 TRP HH2 H 1 7.14 . . 1 . . . . . . . . 4192 1 33 . 1 1 6 6 ALA H H 1 7.85 . . 1 . . . . . . . . 4192 1 34 . 1 1 6 6 ALA HA H 1 4.13 . . 1 . . . . . . . . 4192 1 35 . 1 1 6 6 ALA HB1 H 1 1.34 . . 1 . . . . . . . . 4192 1 36 . 1 1 6 6 ALA HB2 H 1 1.34 . . 1 . . . . . . . . 4192 1 37 . 1 1 6 6 ALA HB3 H 1 1.34 . . 1 . . . . . . . . 4192 1 38 . 1 1 7 7 GLY H H 1 7.75 . . 1 . . . . . . . . 4192 1 39 . 1 1 7 7 GLY HA2 H 1 3.81 . . 1 . . . . . . . . 4192 1 40 . 1 1 7 7 GLY HA3 H 1 3.81 . . 1 . . . . . . . . 4192 1 41 . 1 1 8 8 VAL H H 1 7.65 . . 1 . . . . . . . . 4192 1 42 . 1 1 8 8 VAL HA H 1 3.73 . . 1 . . . . . . . . 4192 1 43 . 1 1 8 8 VAL HB H 1 2.07 . . 1 . . . . . . . . 4192 1 44 . 1 1 8 8 VAL HG11 H 1 1.01 . . 2 . . . . . . . . 4192 1 45 . 1 1 8 8 VAL HG12 H 1 1.01 . . 2 . . . . . . . . 4192 1 46 . 1 1 8 8 VAL HG13 H 1 1.01 . . 2 . . . . . . . . 4192 1 47 . 1 1 8 8 VAL HG21 H 1 0.91 . . 2 . . . . . . . . 4192 1 48 . 1 1 8 8 VAL HG22 H 1 0.91 . . 2 . . . . . . . . 4192 1 49 . 1 1 8 8 VAL HG23 H 1 0.91 . . 2 . . . . . . . . 4192 1 50 . 1 1 9 9 GLU H H 1 8.22 . . 1 . . . . . . . . 4192 1 51 . 1 1 9 9 GLU HA H 1 3.80 . . 1 . . . . . . . . 4192 1 52 . 1 1 9 9 GLU HB2 H 1 2.20 . . 2 . . . . . . . . 4192 1 53 . 1 1 9 9 GLU HB3 H 1 1.98 . . 2 . . . . . . . . 4192 1 54 . 1 1 9 9 GLU HG2 H 1 2.32 . . 1 . . . . . . . . 4192 1 55 . 1 1 9 9 GLU HG3 H 1 2.32 . . 1 . . . . . . . . 4192 1 56 . 1 1 10 10 ALA H H 1 7.60 . . 1 . . . . . . . . 4192 1 57 . 1 1 10 10 ALA HA H 1 4.02 . . 1 . . . . . . . . 4192 1 58 . 1 1 10 10 ALA HB1 H 1 1.48 . . 1 . . . . . . . . 4192 1 59 . 1 1 10 10 ALA HB2 H 1 1.48 . . 1 . . . . . . . . 4192 1 60 . 1 1 10 10 ALA HB3 H 1 1.48 . . 1 . . . . . . . . 4192 1 61 . 1 1 11 11 ILE H H 1 7.54 . . 1 . . . . . . . . 4192 1 62 . 1 1 11 11 ILE HA H 1 3.77 . . 1 . . . . . . . . 4192 1 63 . 1 1 11 11 ILE HB H 1 2.06 . . 1 . . . . . . . . 4192 1 64 . 1 1 11 11 ILE HG12 H 1 1.69 . . 2 . . . . . . . . 4192 1 65 . 1 1 11 11 ILE HG13 H 1 1.21 . . 2 . . . . . . . . 4192 1 66 . 1 1 11 11 ILE HG21 H 1 0.93 . . 1 . . . . . . . . 4192 1 67 . 1 1 11 11 ILE HG22 H 1 0.93 . . 1 . . . . . . . . 4192 1 68 . 1 1 11 11 ILE HG23 H 1 0.93 . . 1 . . . . . . . . 4192 1 69 . 1 1 11 11 ILE HD11 H 1 0.84 . . 1 . . . . . . . . 4192 1 70 . 1 1 11 11 ILE HD12 H 1 0.84 . . 1 . . . . . . . . 4192 1 71 . 1 1 11 11 ILE HD13 H 1 0.84 . . 1 . . . . . . . . 4192 1 72 . 1 1 12 12 ILE H H 1 8.17 . . 1 . . . . . . . . 4192 1 73 . 1 1 12 12 ILE HA H 1 3.67 . . 1 . . . . . . . . 4192 1 74 . 1 1 12 12 ILE HB H 1 1.96 . . 1 . . . . . . . . 4192 1 75 . 1 1 12 12 ILE HG12 H 1 1.70 . . 2 . . . . . . . . 4192 1 76 . 1 1 12 12 ILE HG13 H 1 1.21 . . 2 . . . . . . . . 4192 1 77 . 1 1 12 12 ILE HG21 H 1 0.89 . . 1 . . . . . . . . 4192 1 78 . 1 1 12 12 ILE HG22 H 1 0.89 . . 1 . . . . . . . . 4192 1 79 . 1 1 12 12 ILE HG23 H 1 0.89 . . 1 . . . . . . . . 4192 1 80 . 1 1 12 12 ILE HD11 H 1 0.79 . . 1 . . . . . . . . 4192 1 81 . 1 1 12 12 ILE HD12 H 1 0.79 . . 1 . . . . . . . . 4192 1 82 . 1 1 12 12 ILE HD13 H 1 0.79 . . 1 . . . . . . . . 4192 1 83 . 1 1 13 13 ARG H H 1 7.99 . . 1 . . . . . . . . 4192 1 84 . 1 1 13 13 ARG HA H 1 4.04 . . 1 . . . . . . . . 4192 1 85 . 1 1 13 13 ARG HB2 H 1 1.82 . . 1 . . . . . . . . 4192 1 86 . 1 1 13 13 ARG HB3 H 1 1.82 . . 1 . . . . . . . . 4192 1 87 . 1 1 13 13 ARG HG2 H 1 1.65 . . 1 . . . . . . . . 4192 1 88 . 1 1 13 13 ARG HG3 H 1 1.65 . . 1 . . . . . . . . 4192 1 89 . 1 1 13 13 ARG HD2 H 1 3.30 . . 1 . . . . . . . . 4192 1 90 . 1 1 13 13 ARG HD3 H 1 3.30 . . 1 . . . . . . . . 4192 1 91 . 1 1 13 13 ARG HE H 1 7.39 . . 1 . . . . . . . . 4192 1 92 . 1 1 14 14 ILE H H 1 7.96 . . 1 . . . . . . . . 4192 1 93 . 1 1 14 14 ILE HA H 1 3.77 . . 1 . . . . . . . . 4192 1 94 . 1 1 14 14 ILE HB H 1 2.09 . . 1 . . . . . . . . 4192 1 95 . 1 1 14 14 ILE HG12 H 1 1.84 . . 2 . . . . . . . . 4192 1 96 . 1 1 14 14 ILE HG13 H 1 1.11 . . 2 . . . . . . . . 4192 1 97 . 1 1 14 14 ILE HG21 H 1 0.93 . . 1 . . . . . . . . 4192 1 98 . 1 1 14 14 ILE HG22 H 1 0.93 . . 1 . . . . . . . . 4192 1 99 . 1 1 14 14 ILE HG23 H 1 0.93 . . 1 . . . . . . . . 4192 1 100 . 1 1 14 14 ILE HD11 H 1 0.89 . . 1 . . . . . . . . 4192 1 101 . 1 1 14 14 ILE HD12 H 1 0.89 . . 1 . . . . . . . . 4192 1 102 . 1 1 14 14 ILE HD13 H 1 0.89 . . 1 . . . . . . . . 4192 1 103 . 1 1 15 15 LEU H H 1 8.67 . . 1 . . . . . . . . 4192 1 104 . 1 1 15 15 LEU HA H 1 4.05 . . 1 . . . . . . . . 4192 1 105 . 1 1 15 15 LEU HB2 H 1 1.92 . . 2 . . . . . . . . 4192 1 106 . 1 1 15 15 LEU HB3 H 1 1.57 . . 2 . . . . . . . . 4192 1 107 . 1 1 15 15 LEU HG H 1 1.85 . . 1 . . . . . . . . 4192 1 108 . 1 1 15 15 LEU HD11 H 1 0.91 . . 2 . . . . . . . . 4192 1 109 . 1 1 15 15 LEU HD12 H 1 0.91 . . 2 . . . . . . . . 4192 1 110 . 1 1 15 15 LEU HD13 H 1 0.91 . . 2 . . . . . . . . 4192 1 111 . 1 1 15 15 LEU HD21 H 1 0.86 . . 2 . . . . . . . . 4192 1 112 . 1 1 15 15 LEU HD22 H 1 0.86 . . 2 . . . . . . . . 4192 1 113 . 1 1 15 15 LEU HD23 H 1 0.86 . . 2 . . . . . . . . 4192 1 114 . 1 1 16 16 GLN H H 1 8.59 . . 1 . . . . . . . . 4192 1 115 . 1 1 16 16 GLN HA H 1 3.94 . . 1 . . . . . . . . 4192 1 116 . 1 1 16 16 GLN HB2 H 1 2.28 . . 2 . . . . . . . . 4192 1 117 . 1 1 16 16 GLN HB3 H 1 2.07 . . 2 . . . . . . . . 4192 1 118 . 1 1 16 16 GLN HG2 H 1 2.62 . . 1 . . . . . . . . 4192 1 119 . 1 1 16 16 GLN HG3 H 1 2.62 . . 1 . . . . . . . . 4192 1 120 . 1 1 16 16 GLN HE21 H 1 6.69 . . 2 . . . . . . . . 4192 1 121 . 1 1 16 16 GLN HE22 H 1 6.36 . . 2 . . . . . . . . 4192 1 122 . 1 1 17 17 GLN H H 1 7.74 . . 1 . . . . . . . . 4192 1 123 . 1 1 17 17 GLN HA H 1 4.17 . . 1 . . . . . . . . 4192 1 124 . 1 1 17 17 GLN HB2 H 1 2.36 . . 2 . . . . . . . . 4192 1 125 . 1 1 17 17 GLN HB3 H 1 2.29 . . 2 . . . . . . . . 4192 1 126 . 1 1 17 17 GLN HG2 H 1 2.42 . . 1 . . . . . . . . 4192 1 127 . 1 1 17 17 GLN HG3 H 1 2.42 . . 1 . . . . . . . . 4192 1 128 . 1 1 17 17 GLN HE21 H 1 7.00 . . 2 . . . . . . . . 4192 1 129 . 1 1 17 17 GLN HE22 H 1 6.50 . . 2 . . . . . . . . 4192 1 130 . 1 1 18 18 LEU H H 1 8.59 . . 1 . . . . . . . . 4192 1 131 . 1 1 18 18 LEU HA H 1 4.17 . . 1 . . . . . . . . 4192 1 132 . 1 1 18 18 LEU HB2 H 1 2.05 . . 2 . . . . . . . . 4192 1 133 . 1 1 18 18 LEU HB3 H 1 1.56 . . 2 . . . . . . . . 4192 1 134 . 1 1 18 18 LEU HG H 1 1.91 . . 1 . . . . . . . . 4192 1 135 . 1 1 18 18 LEU HD11 H 1 0.92 . . 2 . . . . . . . . 4192 1 136 . 1 1 18 18 LEU HD12 H 1 0.92 . . 2 . . . . . . . . 4192 1 137 . 1 1 18 18 LEU HD13 H 1 0.92 . . 2 . . . . . . . . 4192 1 138 . 1 1 18 18 LEU HD21 H 1 0.85 . . 2 . . . . . . . . 4192 1 139 . 1 1 18 18 LEU HD22 H 1 0.85 . . 2 . . . . . . . . 4192 1 140 . 1 1 18 18 LEU HD23 H 1 0.85 . . 2 . . . . . . . . 4192 1 141 . 1 1 19 19 LEU H H 1 8.71 . . 1 . . . . . . . . 4192 1 142 . 1 1 19 19 LEU HA H 1 4.10 . . 1 . . . . . . . . 4192 1 143 . 1 1 19 19 LEU HB2 H 1 1.93 . . 2 . . . . . . . . 4192 1 144 . 1 1 19 19 LEU HB3 H 1 1.55 . . 2 . . . . . . . . 4192 1 145 . 1 1 19 19 LEU HG H 1 1.82 . . 1 . . . . . . . . 4192 1 146 . 1 1 19 19 LEU HD11 H 1 0.89 . . 2 . . . . . . . . 4192 1 147 . 1 1 19 19 LEU HD12 H 1 0.89 . . 2 . . . . . . . . 4192 1 148 . 1 1 19 19 LEU HD13 H 1 0.89 . . 2 . . . . . . . . 4192 1 149 . 1 1 19 19 LEU HD21 H 1 0.79 . . 2 . . . . . . . . 4192 1 150 . 1 1 19 19 LEU HD22 H 1 0.79 . . 2 . . . . . . . . 4192 1 151 . 1 1 19 19 LEU HD23 H 1 0.79 . . 2 . . . . . . . . 4192 1 152 . 1 1 20 20 PHE H H 1 8.13 . . 1 . . . . . . . . 4192 1 153 . 1 1 20 20 PHE HA H 1 4.36 . . 1 . . . . . . . . 4192 1 154 . 1 1 20 20 PHE HB2 H 1 3.38 . . 2 . . . . . . . . 4192 1 155 . 1 1 20 20 PHE HB3 H 1 3.17 . . 2 . . . . . . . . 4192 1 156 . 1 1 20 20 PHE HD1 H 1 7.26 . . 1 . . . . . . . . 4192 1 157 . 1 1 20 20 PHE HD2 H 1 7.26 . . 1 . . . . . . . . 4192 1 158 . 1 1 20 20 PHE HE1 H 1 7.29 . . 1 . . . . . . . . 4192 1 159 . 1 1 20 20 PHE HE2 H 1 7.29 . . 1 . . . . . . . . 4192 1 160 . 1 1 21 21 ILE H H 1 8.45 . . 1 . . . . . . . . 4192 1 161 . 1 1 21 21 ILE HA H 1 3.62 . . 1 . . . . . . . . 4192 1 162 . 1 1 21 21 ILE HB H 1 2.06 . . 1 . . . . . . . . 4192 1 163 . 1 1 21 21 ILE HG12 H 1 1.99 . . 2 . . . . . . . . 4192 1 164 . 1 1 21 21 ILE HG13 H 1 1.23 . . 2 . . . . . . . . 4192 1 165 . 1 1 21 21 ILE HG21 H 1 0.94 . . 1 . . . . . . . . 4192 1 166 . 1 1 21 21 ILE HG22 H 1 0.94 . . 1 . . . . . . . . 4192 1 167 . 1 1 21 21 ILE HG23 H 1 0.94 . . 1 . . . . . . . . 4192 1 168 . 1 1 21 21 ILE HD11 H 1 0.87 . . 1 . . . . . . . . 4192 1 169 . 1 1 21 21 ILE HD12 H 1 0.87 . . 1 . . . . . . . . 4192 1 170 . 1 1 21 21 ILE HD13 H 1 0.87 . . 1 . . . . . . . . 4192 1 171 . 1 1 22 22 HIS H H 1 8.44 . . 1 . . . . . . . . 4192 1 172 . 1 1 22 22 HIS HA H 1 4.13 . . 1 . . . . . . . . 4192 1 173 . 1 1 22 22 HIS HB2 H 1 3.18 . . 1 . . . . . . . . 4192 1 174 . 1 1 22 22 HIS HB3 H 1 3.18 . . 1 . . . . . . . . 4192 1 175 . 1 1 22 22 HIS HD2 H 1 6.59 . . 1 . . . . . . . . 4192 1 176 . 1 1 22 22 HIS HE1 H 1 7.64 . . 1 . . . . . . . . 4192 1 177 . 1 1 23 23 PHE H H 1 8.63 . . 1 . . . . . . . . 4192 1 178 . 1 1 23 23 PHE HA H 1 4.38 . . 1 . . . . . . . . 4192 1 179 . 1 1 23 23 PHE HB2 H 1 3.21 . . 1 . . . . . . . . 4192 1 180 . 1 1 23 23 PHE HB3 H 1 3.21 . . 1 . . . . . . . . 4192 1 181 . 1 1 23 23 PHE HD1 H 1 7.22 . . 1 . . . . . . . . 4192 1 182 . 1 1 23 23 PHE HD2 H 1 7.22 . . 1 . . . . . . . . 4192 1 183 . 1 1 23 23 PHE HE1 H 1 7.26 . . 1 . . . . . . . . 4192 1 184 . 1 1 23 23 PHE HE2 H 1 7.26 . . 1 . . . . . . . . 4192 1 185 . 1 1 24 24 ARG H H 1 8.27 . . 1 . . . . . . . . 4192 1 186 . 1 1 24 24 ARG HA H 1 3.94 . . 1 . . . . . . . . 4192 1 187 . 1 1 24 24 ARG HB2 H 1 1.77 . . 2 . . . . . . . . 4192 1 188 . 1 1 24 24 ARG HB3 H 1 1.75 . . 2 . . . . . . . . 4192 1 189 . 1 1 24 24 ARG HG2 H 1 1.53 . . 1 . . . . . . . . 4192 1 190 . 1 1 24 24 ARG HG3 H 1 1.53 . . 1 . . . . . . . . 4192 1 191 . 1 1 24 24 ARG HD2 H 1 2.97 . . 1 . . . . . . . . 4192 1 192 . 1 1 24 24 ARG HD3 H 1 2.97 . . 1 . . . . . . . . 4192 1 193 . 1 1 24 24 ARG HE H 1 7.39 . . 1 . . . . . . . . 4192 1 194 . 1 1 25 25 ILE H H 1 8.21 . . 1 . . . . . . . . 4192 1 195 . 1 1 25 25 ILE HA H 1 3.86 . . 1 . . . . . . . . 4192 1 196 . 1 1 25 25 ILE HB H 1 1.93 . . 1 . . . . . . . . 4192 1 197 . 1 1 25 25 ILE HG12 H 1 1.61 . . 2 . . . . . . . . 4192 1 198 . 1 1 25 25 ILE HG13 H 1 1.12 . . 2 . . . . . . . . 4192 1 199 . 1 1 25 25 ILE HG21 H 1 0.85 . . 1 . . . . . . . . 4192 1 200 . 1 1 25 25 ILE HG22 H 1 0.85 . . 1 . . . . . . . . 4192 1 201 . 1 1 25 25 ILE HG23 H 1 0.85 . . 1 . . . . . . . . 4192 1 202 . 1 1 25 25 ILE HD11 H 1 0.76 . . 1 . . . . . . . . 4192 1 203 . 1 1 25 25 ILE HD12 H 1 0.76 . . 1 . . . . . . . . 4192 1 204 . 1 1 25 25 ILE HD13 H 1 0.76 . . 1 . . . . . . . . 4192 1 205 . 1 1 26 26 GLY H H 1 8.20 . . 1 . . . . . . . . 4192 1 206 . 1 1 26 26 GLY HA2 H 1 3.85 . . 1 . . . . . . . . 4192 1 207 . 1 1 26 26 GLY HA3 H 1 3.85 . . 1 . . . . . . . . 4192 1 208 . 1 1 27 27 CYS H H 1 7.94 . . 1 . . . . . . . . 4192 1 209 . 1 1 27 27 CYS HA H 1 4.29 . . 1 . . . . . . . . 4192 1 210 . 1 1 27 27 CYS HB2 H 1 2.88 . . 2 . . . . . . . . 4192 1 211 . 1 1 27 27 CYS HB3 H 1 2.73 . . 2 . . . . . . . . 4192 1 212 . 1 1 28 28 ARG H H 1 7.86 . . 1 . . . . . . . . 4192 1 213 . 1 1 28 28 ARG HA H 1 4.13 . . 1 . . . . . . . . 4192 1 214 . 1 1 28 28 ARG HB2 H 1 1.85 . . 2 . . . . . . . . 4192 1 215 . 1 1 28 28 ARG HB3 H 1 1.80 . . 2 . . . . . . . . 4192 1 216 . 1 1 28 28 ARG HG2 H 1 1.58 . . 1 . . . . . . . . 4192 1 217 . 1 1 28 28 ARG HG3 H 1 1.58 . . 1 . . . . . . . . 4192 1 218 . 1 1 28 28 ARG HD2 H 1 3.12 . . 1 . . . . . . . . 4192 1 219 . 1 1 28 28 ARG HD3 H 1 3.12 . . 1 . . . . . . . . 4192 1 220 . 1 1 28 28 ARG HE H 1 7.39 . . 1 . . . . . . . . 4192 1 221 . 1 1 29 29 HIS H H 1 8.05 . . 1 . . . . . . . . 4192 1 222 . 1 1 29 29 HIS HA H 1 4.55 . . 1 . . . . . . . . 4192 1 223 . 1 1 29 29 HIS HB2 H 1 3.20 . . 2 . . . . . . . . 4192 1 224 . 1 1 29 29 HIS HB3 H 1 3.06 . . 2 . . . . . . . . 4192 1 225 . 1 1 29 29 HIS HD2 H 1 6.98 . . 1 . . . . . . . . 4192 1 226 . 1 1 29 29 HIS HE1 H 1 7.76 . . 1 . . . . . . . . 4192 1 227 . 1 1 30 30 SER H H 1 7.93 . . 1 . . . . . . . . 4192 1 228 . 1 1 30 30 SER HA H 1 4.39 . . 1 . . . . . . . . 4192 1 229 . 1 1 30 30 SER HB2 H 1 3.92 . . 2 . . . . . . . . 4192 1 230 . 1 1 30 30 SER HB3 H 1 3.88 . . 2 . . . . . . . . 4192 1 231 . 1 1 31 31 ARG H H 1 8.13 . . 1 . . . . . . . . 4192 1 232 . 1 1 31 31 ARG HA H 1 4.36 . . 1 . . . . . . . . 4192 1 233 . 1 1 31 31 ARG HB2 H 1 1.92 . . 2 . . . . . . . . 4192 1 234 . 1 1 31 31 ARG HB3 H 1 1.81 . . 2 . . . . . . . . 4192 1 235 . 1 1 31 31 ARG HG2 H 1 1.65 . . 1 . . . . . . . . 4192 1 236 . 1 1 31 31 ARG HG3 H 1 1.65 . . 1 . . . . . . . . 4192 1 237 . 1 1 31 31 ARG HD2 H 1 3.18 . . 1 . . . . . . . . 4192 1 238 . 1 1 31 31 ARG HD3 H 1 3.18 . . 1 . . . . . . . . 4192 1 239 . 1 1 31 31 ARG HE H 1 7.39 . . 1 . . . . . . . . 4192 1 240 . 1 1 32 32 ILE H H 1 7.86 . . 1 . . . . . . . . 4192 1 241 . 1 1 32 32 ILE HA H 1 4.14 . . 1 . . . . . . . . 4192 1 242 . 1 1 32 32 ILE HB H 1 1.86 . . 1 . . . . . . . . 4192 1 243 . 1 1 32 32 ILE HG12 H 1 1.48 . . 2 . . . . . . . . 4192 1 244 . 1 1 32 32 ILE HG13 H 1 1.17 . . 2 . . . . . . . . 4192 1 245 . 1 1 32 32 ILE HG21 H 1 0.90 . . 1 . . . . . . . . 4192 1 246 . 1 1 32 32 ILE HG22 H 1 0.90 . . 1 . . . . . . . . 4192 1 247 . 1 1 32 32 ILE HG23 H 1 0.90 . . 1 . . . . . . . . 4192 1 248 . 1 1 32 32 ILE HD11 H 1 0.85 . . 1 . . . . . . . . 4192 1 249 . 1 1 32 32 ILE HD12 H 1 0.85 . . 1 . . . . . . . . 4192 1 250 . 1 1 32 32 ILE HD13 H 1 0.85 . . 1 . . . . . . . . 4192 1 251 . 1 1 33 33 GM1 H H 1 8.12 . . 1 . . . . . . . . 4192 1 252 . 1 1 33 33 GM1 HA2 H 1 3.95 . . 2 . . . . . . . . 4192 1 253 . 1 1 33 33 GM1 HA3 H 1 3.81 . . 2 . . . . . . . . 4192 1 254 . 1 1 33 33 GM1 NH21 H 1 7.26 . . 2 . . . . . . . . 4192 1 255 . 1 1 33 33 GM1 NH22 H 1 6.86 . . 2 . . . . . . . . 4192 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_one _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_one _Coupling_constant_list.Entry_ID 4192 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_conditions_one _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_one . 4192 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 JHNHA . 1 1 1 1 3NF H . . . . 1 1 1 1 3NF HA . . . 6.4 . . . . . . . . . . . . . . 4192 1 2 JHNHA . 1 1 3 3 ASP H . . . . 1 1 3 3 ASP HA . . . 7.3 . . . . . . . . . . . . . . 4192 1 3 JHNHA . 1 1 4 4 THR H . . . . 1 1 4 4 THR HA . . . 5.8 . . . . . . . . . . . . . . 4192 1 4 JHNHA . 1 1 5 5 TRP H . . . . 1 1 5 5 TRP HA . . . 5.7 . . . . . . . . . . . . . . 4192 1 5 JHNHA . 1 1 6 6 ALA H . . . . 1 1 6 6 ALA HA . . . 5.3 . . . . . . . . . . . . . . 4192 1 6 JHNHA . 1 1 9 9 GLU H . . . . 1 1 9 9 GLU HA . . . 7.4 . . . . . . . . . . . . . . 4192 1 7 JHNHA . 1 1 10 10 ALA H . . . . 1 1 10 10 ALA HA . . . 5.1 . . . . . . . . . . . . . . 4192 1 8 JHNHA . 1 1 11 11 ILE H . . . . 1 1 11 11 ILE HA . . . 5.6 . . . . . . . . . . . . . . 4192 1 9 JHNHA . 1 1 12 12 ILE H . . . . 1 1 12 12 ILE HA . . . 7.6 . . . . . . . . . . . . . . 4192 1 10 JHNHA . 1 1 13 13 ARG H . . . . 1 1 13 13 ARG HA . . . 7.2 . . . . . . . . . . . . . . 4192 1 11 JHNHA . 1 1 14 14 ILE H . . . . 1 1 14 14 ILE HA . . . 7.7 . . . . . . . . . . . . . . 4192 1 12 JHNHA . 1 1 15 15 LEU H . . . . 1 1 15 15 LEU HA . . . 5.9 . . . . . . . . . . . . . . 4192 1 13 JHNHA . 1 1 16 16 GLN H . . . . 1 1 16 16 GLN HA . . . 4.7 . . . . . . . . . . . . . . 4192 1 14 JHNHA . 1 1 17 17 GLN H . . . . 1 1 17 17 GLN HA . . . 4.7 . . . . . . . . . . . . . . 4192 1 15 JHNHA . 1 1 18 18 LEU H . . . . 1 1 18 18 LEU HA . . . 4.2 . . . . . . . . . . . . . . 4192 1 16 JHNHA . 1 1 19 19 LEU H . . . . 1 1 19 19 LEU HA . . . 5.7 . . . . . . . . . . . . . . 4192 1 17 JHNHA . 1 1 21 21 ILE H . . . . 1 1 21 21 ILE HA . . . 4.0 . . . . . . . . . . . . . . 4192 1 18 JHNHA . 1 1 22 22 HIS H . . . . 1 1 22 22 HIS HA . . . 4.2 . . . . . . . . . . . . . . 4192 1 19 JHNHA . 1 1 23 23 PHE H . . . . 1 1 23 23 PHE HA . . . 6.7 . . . . . . . . . . . . . . 4192 1 20 JHNHA . 1 1 24 24 ARG H . . . . 1 1 24 24 ARG HA . . . 7.1 . . . . . . . . . . . . . . 4192 1 21 JHNHA . 1 1 27 27 CYS H . . . . 1 1 27 27 CYS HA . . . 5.9 . . . . . . . . . . . . . . 4192 1 22 JHNHA . 1 1 28 28 ARG H . . . . 1 1 28 28 ARG HA . . . 6.6 . . . . . . . . . . . . . . 4192 1 23 JHNHA . 1 1 29 29 HIS H . . . . 1 1 29 29 HIS HA . . . 7.5 . . . . . . . . . . . . . . 4192 1 24 JHNHA . 1 1 30 30 SER H . . . . 1 1 30 30 SER HA . . . 6.3 . . . . . . . . . . . . . . 4192 1 stop_ save_