data_2200 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 2200 _Entry.Title ; Solution Structure of an Analogue of Vasoactive Intestinal Peptide As Determined by Two-Dimensional NMR and Circular Dichroism Spectroscopies and Constrained Molecular Dynamics ; _Entry.Type macromolecule _Entry.Version_type update _Entry.Submission_date 1995-07-31 _Entry.Accession_date 1996-03-25 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination BMRB _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 Fry . C. . 2200 2 Vincent Madison . S. . 2200 3 David Bolin . R. . 2200 4 David Greeley . N. . 2200 5 Voldemar Toome . . . 2200 6 Bogda Wegrzynski . B. . 2200 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 2200 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 189 2200 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 . . . 2008-08-11 . update BMRB 'Updating non-standard residue' 2200 . . . 2008-07-11 . update BMRB 'Updating non-standard residue' 2200 . . . 2006-09-22 . update BMRB 'Updated non-standard residue nomenclature' 2200 . . . 1999-06-14 . revision BMRB 'Converted to BMRB NMR-STAR V 2.1 format' 2200 . . . 1997-04-11 . revision BMRB 'Corrections made to assigned chemical shift entries' 2200 . . . 1996-03-25 . reformat BMRB 'Converted to the BMRB 1996-03-01 STAR flat-file format' 2200 . . . 1995-07-31 . original BMRB 'Last release in original BMRB flat-file format' 2200 1 . . 2008-03-24 . original author . 2200 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 2200 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Fry, David C., Madison, Vincent S., Bolin, David R., Greeley, David N., Toome, Voldemar, Wegrzynski, Bogda B., "Solution Structure of an Analogue of Vasoactive Intestinal Peptide As Determined by Two-Dimensional NMR and Circular Dichroism Spectroscopies and Constrained Molecular Dynamics," Biochemistry 28 (6), 2399-2409 (1989). ; _Citation.Title ; Solution Structure of an Analogue of Vasoactive Intestinal Peptide As Determined by Two-Dimensional NMR and Circular Dichroism Spectroscopies and Constrained Molecular Dynamics ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue 6 _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 2399 _Citation.Page_last 2409 _Citation.Year 1989 _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 Fry . C. . 2200 1 2 Vincent Madison . S. . 2200 1 3 David Bolin . R. . 2200 1 4 David Greeley . N. . 2200 1 5 Voldemar Toome . . . 2200 1 6 Bogda Wegrzynski . B. . 2200 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_vasoactive_intestinal_peptide _Assembly.Sf_category assembly _Assembly.Sf_framecode system_vasoactive_intestinal_peptide _Assembly.Entry_ID 2200 _Assembly.ID 1 _Assembly.Name 'vasoactive intestinal peptide' _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 . _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'vasoactive intestinal peptide' 1 $vasoactive_intestinal_peptide . . . . . . . . . 2200 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'vasoactive intestinal peptide' system 2200 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_vasoactive_intestinal_peptide _Entity.Sf_category entity _Entity.Sf_framecode vasoactive_intestinal_peptide _Entity.Entry_ID 2200 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'vasoactive intestinal peptide' _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 ; XHSDAVFTDNYTKLKKQXAV KKYLNSVLTX ; _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 30 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _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 BMRB 2199 . "vasoactive intestinal peptide" . . . . . 93.33 30 100.00 100.00 2.22e-08 . . . . 2200 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'vasoactive intestinal peptide' common 2200 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 1 ACE . 2200 1 2 2 HIS . 2200 1 3 3 SER . 2200 1 4 4 ASP . 2200 1 5 5 ALA . 2200 1 6 6 VAL . 2200 1 7 7 PHE . 2200 1 8 8 THR . 2200 1 9 9 ASP . 2200 1 10 10 ASN . 2200 1 11 11 TYR . 2200 1 12 12 THR . 2200 1 13 13 LYS . 2200 1 14 14 LEU . 2200 1 15 15 LYS . 2200 1 16 16 LYS . 2200 1 17 17 GLN . 2200 1 18 18 NLE . 2200 1 19 19 ALA . 2200 1 20 20 VAL . 2200 1 21 21 LYS . 2200 1 22 22 LYS . 2200 1 23 23 TYR . 2200 1 24 24 LEU . 2200 1 25 25 ASN . 2200 1 26 26 SER . 2200 1 27 27 VAL . 2200 1 28 28 LEU . 2200 1 29 29 THR . 2200 1 30 30 NH2 . 2200 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 2200 1 . HIS 1 1 2200 1 . SER 2 2 2200 1 . ASP 3 3 2200 1 . ALA 4 4 2200 1 . VAL 5 5 2200 1 . PHE 6 6 2200 1 . THR 7 7 2200 1 . ASP 8 8 2200 1 . ASN 9 9 2200 1 . TYR 10 10 2200 1 . THR 11 11 2200 1 . LYS 12 12 2200 1 . LEU 13 13 2200 1 . LYS 14 14 2200 1 . LYS 15 15 2200 1 . GLN 16 16 2200 1 . NLE 17 17 2200 1 . ALA 18 18 2200 1 . VAL 19 19 2200 1 . LYS 20 20 2200 1 . LYS 21 21 2200 1 . TYR 22 22 2200 1 . LEU 23 23 2200 1 . ASN 24 24 2200 1 . SER 25 25 2200 1 . VAL 26 26 2200 1 . LEU 27 27 2200 1 . THR 28 28 2200 1 . NH2 28 28 2200 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 2200 _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 $vasoactive_intestinal_peptide . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2200 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 2200 _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 $vasoactive_intestinal_peptide . 'not available' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2200 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 2200 _Chem_comp.ID ACE _Chem_comp.Provenance PDB _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code ACE _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _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 7 _Chem_comp.Number_atoms_nh 3 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C2H4O/c1-2-3/h2H,1H3 _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 EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CC=O SMILES CACTVS 3.341 2200 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 2200 ACE CC=O SMILES_CANONICAL CACTVS 3.341 2200 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2200 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 2200 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 2200 ACE O=CC SMILES ACDLabs 10.04 2200 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 2200 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2200 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 C . C . . N 0 . . . 1 no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 2200 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 2200 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 2200 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 2200 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 2200 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 2200 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 2200 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 . 2200 ACE 2 . SING C CH3 no N 2 . 2200 ACE 3 . SING C H no N 3 . 2200 ACE 4 . SING CH3 H1 no N 4 . 2200 ACE 5 . SING CH3 H2 no N 5 . 2200 ACE 6 . SING CH3 H3 no N 6 . 2200 ACE stop_ save_ save_chem_comp_NLE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NLE _Chem_comp.Entry_ID 2200 _Chem_comp.ID NLE _Chem_comp.Provenance PDB _Chem_comp.Name NORLEUCINE _Chem_comp.Type 'L-PEPTIDE LINKING' _Chem_comp.BMRB_code NLE _Chem_comp.PDB_code NLE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code L _Chem_comp.Three_letter_code NLE _Chem_comp.Number_atoms_all 22 _Chem_comp.Number_atoms_nh 9 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID LEU _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 'C6 H13 N O2' _Chem_comp.Formula_weight 131.173 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site EBI _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID CCCCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 2200 NLE CCCC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2200 NLE CCCC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 2200 NLE CCCC[CH](N)C(O)=O SMILES CACTVS 3.341 2200 NLE InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1 InChI InChI 1.03 2200 NLE LRQKBLKVPFOOQJ-YFKPBYRVSA-N InChIKey InChI 1.03 2200 NLE O=C(O)C(N)CCCC SMILES ACDLabs 10.04 2200 NLE 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-aminohexanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2200 NLE L-norleucine 'SYSTEMATIC NAME' ACDLabs 10.04 2200 NLE 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 . N . . N 0 . . . 1 no no . . . . 16.557 . 39.518 . 17.898 . 0.720 1.773 0.288 1 . 2200 NLE CA CA CA CA . C . . S 0 . . . 1 no no . . . . 15.812 . 40.611 . 17.285 . 0.763 0.319 0.492 2 . 2200 NLE C C C C . C . . N 0 . . . 1 no no . . . . 16.773 . 41.690 . 16.789 . 2.084 -0.218 0.003 3 . 2200 NLE O O O O . O . . N 0 . . . 1 no no . . . . 16.479 . 42.322 . 15.753 . 2.747 0.426 -0.776 4 . 2200 NLE OXT OXT OXT OXT . O . . N 0 . . . 1 no yes . . . . 17.818 . 41.883 . 17.441 . 2.524 -1.411 0.433 5 . 2200 NLE CB CB CB CB . C . . N 0 . . . 1 no no . . . . 14.816 . 41.205 . 18.283 . -0.375 -0.340 -0.289 6 . 2200 NLE CG CG CG CG . C . . N 0 . . . 1 no no . . . . 13.697 . 40.254 . 18.678 . -1.718 0.110 0.290 7 . 2200 NLE CD CD CD CD . C . . N 0 . . . 1 no no . . . . 12.730 . 40.911 . 19.645 . -2.857 -0.549 -0.491 8 . 2200 NLE CE CE CE CE . C . . N 0 . . . 1 no no . . . . 11.636 . 39.956 . 20.071 . -4.200 -0.099 0.087 9 . 2200 NLE H H H 1HN . H . . N 0 . . . 1 no no . . . . 16.728 . 38.807 . 17.216 . 0.822 2.004 -0.689 10 . 2200 NLE HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no yes . . . . 17.429 . 39.863 . 18.245 . -0.129 2.166 0.666 11 . 2200 NLE HA HA HA HA . H . . N 0 . . . 1 no no . . . . 15.250 . 40.215 . 16.426 . 0.652 0.097 1.553 12 . 2200 NLE HXT HXT HXT HXT . H . . N 0 . . . 1 no yes . . . . 18.329 . 42.568 . 17.026 . 3.377 -1.713 0.092 13 . 2200 NLE HB2 HB2 HB2 1HB . H . . N 0 . . . 1 no no . . . . 15.369 . 41.477 . 19.194 . -0.315 -0.046 -1.337 14 . 2200 NLE HB3 HB3 HB3 2HB . H . . N 0 . . . 1 no no . . . . 14.345 . 42.069 . 17.792 . -0.290 -1.424 -0.211 15 . 2200 NLE HG2 HG2 HG2 1HG . H . . N 0 . . . 1 no no . . . . 13.147 . 39.956 . 17.773 . -1.779 -0.184 1.338 16 . 2200 NLE HG3 HG3 HG3 2HG . H . . N 0 . . . 1 no no . . . . 14.143 . 39.379 . 19.173 . -1.803 1.194 0.211 17 . 2200 NLE HD2 HD2 HD2 1HD . H . . N 0 . . . 1 no no . . . . 13.286 . 41.234 . 20.538 . -2.796 -0.255 -1.539 18 . 2200 NLE HD3 HD3 HD3 2HD . H . . N 0 . . . 1 no no . . . . 12.263 . 41.768 . 19.138 . -2.772 -1.633 -0.413 19 . 2200 NLE HE1 HE1 HE1 1HE . H . . N 0 . . . 1 no no . . . . 11.747 . 39.724 . 21.141 . -4.284 0.985 0.009 20 . 2200 NLE HE2 HE2 HE2 2HE . H . . N 0 . . . 1 no no . . . . 10.655 . 40.422 . 19.897 . -5.011 -0.568 -0.469 21 . 2200 NLE HE3 HE3 HE3 3HE . H . . N 0 . . . 1 no no . . . . 11.711 . 39.028 . 19.485 . -4.260 -0.393 1.135 22 . 2200 NLE 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 CA no N 1 . 2200 NLE 2 . SING N H no N 2 . 2200 NLE 3 . SING N HN2 no N 3 . 2200 NLE 4 . SING CA C no N 4 . 2200 NLE 5 . SING CA CB no N 5 . 2200 NLE 6 . SING CA HA no N 6 . 2200 NLE 7 . DOUB C O no N 7 . 2200 NLE 8 . SING C OXT no N 8 . 2200 NLE 9 . SING OXT HXT no N 9 . 2200 NLE 10 . SING CB CG no N 10 . 2200 NLE 11 . SING CB HB2 no N 11 . 2200 NLE 12 . SING CB HB3 no N 12 . 2200 NLE 13 . SING CG CD no N 13 . 2200 NLE 14 . SING CG HG2 no N 14 . 2200 NLE 15 . SING CG HG3 no N 15 . 2200 NLE 16 . SING CD CE no N 16 . 2200 NLE 17 . SING CD HD2 no N 17 . 2200 NLE 18 . SING CD HD3 no N 18 . 2200 NLE 19 . SING CE HE1 no N 19 . 2200 NLE 20 . SING CE HE2 no N 20 . 2200 NLE 21 . SING CE HE3 no N 21 . 2200 NLE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 2200 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-12-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 'OpenEye OEToolkits' _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 . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 2200 NH2 N SMILES ACDLabs 10.04 2200 NH2 [NH2] SMILES CACTVS 3.341 2200 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 2200 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 2200 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 2200 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 2200 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 2200 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 2200 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 . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 2200 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 2200 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 2200 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 . 2200 NH2 2 . SING N HN2 no N 2 . 2200 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 2200 _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 . save_ ####################### # Sample conditions # ####################### save_sample_condition_set_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_condition_set_one _Sample_condition_list.Entry_ID 2200 _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 3.95 . pH 2200 1 temperature 295 . K 2200 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 2200 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 . . . . . . . . . . . . 1 $sample_one . . . 1 $sample_condition_set_one . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 2200 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_par_set_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_par_set_one _Chem_shift_reference.Entry_ID 2200 _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 . DSS . . . . . ppm 0 . . . . . . 1 $entry_citation . . 1 $entry_citation 2200 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_chemical_shift_assignment_data_set_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode 'chemical_shift_assignment_data_set_one' _Assigned_chem_shift_list.Entry_ID 2200 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_condition_set_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_par_set_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 . 2200 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 ACE H1 H 1 2 . . 1 . . . . . . . . 2200 1 2 . 1 1 1 1 ACE H2 H 1 2 . . 1 . . . . . . . . 2200 1 3 . 1 1 1 1 ACE H3 H 1 2 . . 1 . . . . . . . . 2200 1 4 . 1 1 2 2 HIS H H 1 8.45 . . 1 . . . . . . . . 2200 1 5 . 1 1 2 2 HIS HA H 1 4.65 . . 1 . . . . . . . . 2200 1 6 . 1 1 2 2 HIS HB2 H 1 3.19 . . 2 . . . . . . . . 2200 1 7 . 1 1 2 2 HIS HB3 H 1 3.07 . . 2 . . . . . . . . 2200 1 8 . 1 1 2 2 HIS HD2 H 1 7.29 . . 1 . . . . . . . . 2200 1 9 . 1 1 2 2 HIS HE1 H 1 8.90 . . 1 . . . . . . . . 2200 1 10 . 1 1 3 3 SER H H 1 8.44 . . 1 . . . . . . . . 2200 1 11 . 1 1 3 3 SER HA H 1 4.41 . . 1 . . . . . . . . 2200 1 12 . 1 1 3 3 SER HB2 H 1 3.81 . . 2 . . . . . . . . 2200 1 13 . 1 1 3 3 SER HB3 H 1 3.88 . . 2 . . . . . . . . 2200 1 14 . 1 1 4 4 ASP H H 1 8.56 . . 1 . . . . . . . . 2200 1 15 . 1 1 4 4 ASP HA H 1 4.62 . . 1 . . . . . . . . 2200 1 16 . 1 1 4 4 ASP HB2 H 1 2.72 . . 1 . . . . . . . . 2200 1 17 . 1 1 4 4 ASP HB3 H 1 2.72 . . 1 . . . . . . . . 2200 1 18 . 1 1 5 5 ALA H H 1 8.25 . . 1 . . . . . . . . 2200 1 19 . 1 1 5 5 ALA HA H 1 4.22 . . 1 . . . . . . . . 2200 1 20 . 1 1 5 5 ALA HB1 H 1 1.40 . . 1 . . . . . . . . 2200 1 21 . 1 1 5 5 ALA HB2 H 1 1.40 . . 1 . . . . . . . . 2200 1 22 . 1 1 5 5 ALA HB3 H 1 1.40 . . 1 . . . . . . . . 2200 1 23 . 1 1 6 6 VAL H H 1 7.84 . . 1 . . . . . . . . 2200 1 24 . 1 1 6 6 VAL HA H 1 3.86 . . 1 . . . . . . . . 2200 1 25 . 1 1 6 6 VAL HB H 1 2.02 . . 1 . . . . . . . . 2200 1 26 . 1 1 6 6 VAL HG11 H 1 0.79 . . 2 . . . . . . . . 2200 1 27 . 1 1 6 6 VAL HG12 H 1 0.79 . . 2 . . . . . . . . 2200 1 28 . 1 1 6 6 VAL HG13 H 1 0.79 . . 2 . . . . . . . . 2200 1 29 . 1 1 6 6 VAL HG21 H 1 0.84 . . 2 . . . . . . . . 2200 1 30 . 1 1 6 6 VAL HG22 H 1 0.84 . . 2 . . . . . . . . 2200 1 31 . 1 1 6 6 VAL HG23 H 1 0.84 . . 2 . . . . . . . . 2200 1 32 . 1 1 7 7 PHE H H 1 8.10 . . 1 . . . . . . . . 2200 1 33 . 1 1 7 7 PHE HA H 1 4.61 . . 1 . . . . . . . . 2200 1 34 . 1 1 7 7 PHE HB2 H 1 3.19 . . 2 . . . . . . . . 2200 1 35 . 1 1 7 7 PHE HB3 H 1 3.12 . . 2 . . . . . . . . 2200 1 36 . 1 1 7 7 PHE HD1 H 1 7.26 . . 1 . . . . . . . . 2200 1 37 . 1 1 7 7 PHE HD2 H 1 7.26 . . 1 . . . . . . . . 2200 1 38 . 1 1 7 7 PHE HE1 H 1 7.25 . . 1 . . . . . . . . 2200 1 39 . 1 1 7 7 PHE HE2 H 1 7.25 . . 1 . . . . . . . . 2200 1 40 . 1 1 7 7 PHE HZ H 1 7.17 . . 1 . . . . . . . . 2200 1 41 . 1 1 8 8 THR H H 1 8.02 . . 1 . . . . . . . . 2200 1 42 . 1 1 8 8 THR HA H 1 4.20 . . 1 . . . . . . . . 2200 1 43 . 1 1 8 8 THR HB H 1 4.25 . . 1 . . . . . . . . 2200 1 44 . 1 1 8 8 THR HG21 H 1 1.25 . . 1 . . . . . . . . 2200 1 45 . 1 1 8 8 THR HG22 H 1 1.25 . . 1 . . . . . . . . 2200 1 46 . 1 1 8 8 THR HG23 H 1 1.25 . . 1 . . . . . . . . 2200 1 47 . 1 1 9 9 ASP H H 1 8.35 . . 1 . . . . . . . . 2200 1 48 . 1 1 9 9 ASP HA H 1 4.54 . . 1 . . . . . . . . 2200 1 49 . 1 1 9 9 ASP HB2 H 1 2.75 . . 2 . . . . . . . . 2200 1 50 . 1 1 9 9 ASP HB3 H 1 2.82 . . 2 . . . . . . . . 2200 1 51 . 1 1 10 10 ASN H H 1 8.40 . . 1 . . . . . . . . 2200 1 52 . 1 1 10 10 ASN HA H 1 4.50 . . 1 . . . . . . . . 2200 1 53 . 1 1 10 10 ASN HB2 H 1 2.68 . . 2 . . . . . . . . 2200 1 54 . 1 1 10 10 ASN HB3 H 1 2.79 . . 2 . . . . . . . . 2200 1 55 . 1 1 10 10 ASN HD21 H 1 6.97 . . 2 . . . . . . . . 2200 1 56 . 1 1 10 10 ASN HD22 H 1 7.67 . . 2 . . . . . . . . 2200 1 57 . 1 1 11 11 TYR H H 1 8.29 . . 1 . . . . . . . . 2200 1 58 . 1 1 11 11 TYR HA H 1 4.30 . . 1 . . . . . . . . 2200 1 59 . 1 1 11 11 TYR HB2 H 1 2.98 . . 2 . . . . . . . . 2200 1 60 . 1 1 11 11 TYR HB3 H 1 3.04 . . 2 . . . . . . . . 2200 1 61 . 1 1 11 11 TYR HD1 H 1 7.08 . . 1 . . . . . . . . 2200 1 62 . 1 1 11 11 TYR HD2 H 1 7.08 . . 1 . . . . . . . . 2200 1 63 . 1 1 11 11 TYR HE1 H 1 6.78 . . 1 . . . . . . . . 2200 1 64 . 1 1 11 11 TYR HE2 H 1 6.78 . . 1 . . . . . . . . 2200 1 65 . 1 1 12 12 THR H H 1 8.15 . . 1 . . . . . . . . 2200 1 66 . 1 1 12 12 THR HA H 1 3.84 . . 1 . . . . . . . . 2200 1 67 . 1 1 12 12 THR HB H 1 4.23 . . 1 . . . . . . . . 2200 1 68 . 1 1 12 12 THR HG21 H 1 1.26 . . 1 . . . . . . . . 2200 1 69 . 1 1 12 12 THR HG22 H 1 1.26 . . 1 . . . . . . . . 2200 1 70 . 1 1 12 12 THR HG23 H 1 1.26 . . 1 . . . . . . . . 2200 1 71 . 1 1 13 13 LYS H H 1 7.98 . . 1 . . . . . . . . 2200 1 72 . 1 1 13 13 LYS HA H 1 3.98 . . 1 . . . . . . . . 2200 1 73 . 1 1 13 13 LYS HB2 H 1 1.90 . . 1 . . . . . . . . 2200 1 74 . 1 1 13 13 LYS HB3 H 1 1.90 . . 1 . . . . . . . . 2200 1 75 . 1 1 14 14 LEU H H 1 7.90 . . 1 . . . . . . . . 2200 1 76 . 1 1 14 14 LEU HA H 1 4.09 . . 1 . . . . . . . . 2200 1 77 . 1 1 14 14 LEU HB2 H 1 1.66 . . 2 . . . . . . . . 2200 1 78 . 1 1 14 14 LEU HB3 H 1 1.75 . . 2 . . . . . . . . 2200 1 79 . 1 1 14 14 LEU HG H 1 1.65 . . 1 . . . . . . . . 2200 1 80 . 1 1 14 14 LEU HD11 H 1 0.89 . . 1 . . . . . . . . 2200 1 81 . 1 1 14 14 LEU HD12 H 1 0.89 . . 1 . . . . . . . . 2200 1 82 . 1 1 14 14 LEU HD13 H 1 0.89 . . 1 . . . . . . . . 2200 1 83 . 1 1 14 14 LEU HD21 H 1 0.89 . . 1 . . . . . . . . 2200 1 84 . 1 1 14 14 LEU HD22 H 1 0.89 . . 1 . . . . . . . . 2200 1 85 . 1 1 14 14 LEU HD23 H 1 0.89 . . 1 . . . . . . . . 2200 1 86 . 1 1 15 15 LYS H H 1 8.08 . . 1 . . . . . . . . 2200 1 87 . 1 1 15 15 LYS HA H 1 3.95 . . 1 . . . . . . . . 2200 1 88 . 1 1 15 15 LYS HB2 H 1 1.78 . . 1 . . . . . . . . 2200 1 89 . 1 1 15 15 LYS HB3 H 1 1.78 . . 1 . . . . . . . . 2200 1 90 . 1 1 16 16 LYS H H 1 8.05 . . 1 . . . . . . . . 2200 1 91 . 1 1 16 16 LYS HA H 1 4.12 . . 1 . . . . . . . . 2200 1 92 . 1 1 16 16 LYS HB2 H 1 1.93 . . 1 . . . . . . . . 2200 1 93 . 1 1 16 16 LYS HB3 H 1 1.93 . . 1 . . . . . . . . 2200 1 94 . 1 1 17 17 GLN H H 1 8.14 . . 1 . . . . . . . . 2200 1 95 . 1 1 17 17 GLN HA H 1 4.12 . . 1 . . . . . . . . 2200 1 96 . 1 1 17 17 GLN HB2 H 1 2.14 . . 2 . . . . . . . . 2200 1 97 . 1 1 17 17 GLN HB3 H 1 2.32 . . 2 . . . . . . . . 2200 1 98 . 1 1 17 17 GLN HG2 H 1 2.42 . . 1 . . . . . . . . 2200 1 99 . 1 1 17 17 GLN HG3 H 1 2.42 . . 1 . . . . . . . . 2200 1 100 . 1 1 17 17 GLN HE21 H 1 6.80 . . 2 . . . . . . . . 2200 1 101 . 1 1 17 17 GLN HE22 H 1 7.42 . . 2 . . . . . . . . 2200 1 102 . 1 1 18 18 NLE H H 1 8.19 . . 1 . . . . . . . . 2200 1 103 . 1 1 18 18 NLE HA H 1 4.04 . . 1 . . . . . . . . 2200 1 104 . 1 1 18 18 NLE HB2 H 1 1.90 . . 2 . . . . . . . . 2200 1 105 . 1 1 18 18 NLE HB3 H 1 1.82 . . 2 . . . . . . . . 2200 1 106 . 1 1 18 18 NLE HG2 H 1 1.40 . . 1 . . . . . . . . 2200 1 107 . 1 1 18 18 NLE HG3 H 1 1.40 . . 1 . . . . . . . . 2200 1 108 . 1 1 18 18 NLE HD2 H 1 1.31 . . 1 . . . . . . . . 2200 1 109 . 1 1 18 18 NLE HD3 H 1 1.31 . . 1 . . . . . . . . 2200 1 110 . 1 1 18 18 NLE HE1 H 1 0.86 . . 1 . . . . . . . . 2200 1 111 . 1 1 18 18 NLE HE2 H 1 0.86 . . 1 . . . . . . . . 2200 1 112 . 1 1 18 18 NLE HE3 H 1 0.86 . . 1 . . . . . . . . 2200 1 113 . 1 1 19 19 ALA H H 1 7.93 . . 1 . . . . . . . . 2200 1 114 . 1 1 19 19 ALA HA H 1 4.21 . . 1 . . . . . . . . 2200 1 115 . 1 1 19 19 ALA HB1 H 1 1.48 . . 1 . . . . . . . . 2200 1 116 . 1 1 19 19 ALA HB2 H 1 1.48 . . 1 . . . . . . . . 2200 1 117 . 1 1 19 19 ALA HB3 H 1 1.48 . . 1 . . . . . . . . 2200 1 118 . 1 1 20 20 VAL H H 1 7.94 . . 1 . . . . . . . . 2200 1 119 . 1 1 20 20 VAL HA H 1 3.90 . . 1 . . . . . . . . 2200 1 120 . 1 1 20 20 VAL HB H 1 2.15 . . 1 . . . . . . . . 2200 1 121 . 1 1 20 20 VAL HG11 H 1 1.01 . . 2 . . . . . . . . 2200 1 122 . 1 1 20 20 VAL HG12 H 1 1.01 . . 2 . . . . . . . . 2200 1 123 . 1 1 20 20 VAL HG13 H 1 1.01 . . 2 . . . . . . . . 2200 1 124 . 1 1 20 20 VAL HG21 H 1 1.09 . . 2 . . . . . . . . 2200 1 125 . 1 1 20 20 VAL HG22 H 1 1.09 . . 2 . . . . . . . . 2200 1 126 . 1 1 20 20 VAL HG23 H 1 1.09 . . 2 . . . . . . . . 2200 1 127 . 1 1 21 21 LYS H H 1 8.08 . . 1 . . . . . . . . 2200 1 128 . 1 1 21 21 LYS HA H 1 4.11 . . 1 . . . . . . . . 2200 1 129 . 1 1 21 21 LYS HB2 H 1 1.77 . . 1 . . . . . . . . 2200 1 130 . 1 1 21 21 LYS HB3 H 1 1.77 . . 1 . . . . . . . . 2200 1 131 . 1 1 22 22 LYS H H 1 8.06 . . 1 . . . . . . . . 2200 1 132 . 1 1 22 22 LYS HA H 1 4.06 . . 1 . . . . . . . . 2200 1 133 . 1 1 22 22 LYS HB2 H 1 1.77 . . 1 . . . . . . . . 2200 1 134 . 1 1 22 22 LYS HB3 H 1 1.77 . . 1 . . . . . . . . 2200 1 135 . 1 1 23 23 TYR H H 1 8.06 . . 1 . . . . . . . . 2200 1 136 . 1 1 23 23 TYR HA H 1 4.44 . . 1 . . . . . . . . 2200 1 137 . 1 1 23 23 TYR HB2 H 1 3.16 . . 2 . . . . . . . . 2200 1 138 . 1 1 23 23 TYR HB3 H 1 3.20 . . 2 . . . . . . . . 2200 1 139 . 1 1 23 23 TYR HD1 H 1 7.04 . . 1 . . . . . . . . 2200 1 140 . 1 1 23 23 TYR HD2 H 1 7.04 . . 1 . . . . . . . . 2200 1 141 . 1 1 23 23 TYR HE1 H 1 6.73 . . 1 . . . . . . . . 2200 1 142 . 1 1 23 23 TYR HE2 H 1 6.73 . . 1 . . . . . . . . 2200 1 143 . 1 1 24 24 LEU H H 1 8.34 . . 1 . . . . . . . . 2200 1 144 . 1 1 24 24 LEU HA H 1 4.11 . . 1 . . . . . . . . 2200 1 145 . 1 1 24 24 LEU HB2 H 1 1.50 . . 2 . . . . . . . . 2200 1 146 . 1 1 24 24 LEU HB3 H 1 1.88 . . 2 . . . . . . . . 2200 1 147 . 1 1 24 24 LEU HG H 1 1.73 . . 1 . . . . . . . . 2200 1 148 . 1 1 24 24 LEU HD11 H 1 0.91 . . 1 . . . . . . . . 2200 1 149 . 1 1 24 24 LEU HD12 H 1 0.91 . . 1 . . . . . . . . 2200 1 150 . 1 1 24 24 LEU HD13 H 1 0.91 . . 1 . . . . . . . . 2200 1 151 . 1 1 24 24 LEU HD21 H 1 0.91 . . 1 . . . . . . . . 2200 1 152 . 1 1 24 24 LEU HD22 H 1 0.91 . . 1 . . . . . . . . 2200 1 153 . 1 1 24 24 LEU HD23 H 1 0.91 . . 1 . . . . . . . . 2200 1 154 . 1 1 25 25 ASN H H 1 8.26 . . 1 . . . . . . . . 2200 1 155 . 1 1 25 25 ASN HA H 1 4.60 . . 1 . . . . . . . . 2200 1 156 . 1 1 25 25 ASN HB2 H 1 2.82 . . 1 . . . . . . . . 2200 1 157 . 1 1 25 25 ASN HB3 H 1 2.82 . . 1 . . . . . . . . 2200 1 158 . 1 1 25 25 ASN HD21 H 1 6.88 . . 2 . . . . . . . . 2200 1 159 . 1 1 25 25 ASN HD22 H 1 7.65 . . 2 . . . . . . . . 2200 1 160 . 1 1 26 26 SER H H 1 8.06 . . 1 . . . . . . . . 2200 1 161 . 1 1 26 26 SER HA H 1 4.38 . . 1 . . . . . . . . 2200 1 162 . 1 1 26 26 SER HB2 H 1 3.93 . . 2 . . . . . . . . 2200 1 163 . 1 1 26 26 SER HB3 H 1 3.98 . . 2 . . . . . . . . 2200 1 164 . 1 1 27 27 VAL H H 1 7.87 . . 1 . . . . . . . . 2200 1 165 . 1 1 27 27 VAL HA H 1 4.04 . . 1 . . . . . . . . 2200 1 166 . 1 1 27 27 VAL HB H 1 2.05 . . 1 . . . . . . . . 2200 1 167 . 1 1 27 27 VAL HG11 H 1 0.76 . . 2 . . . . . . . . 2200 1 168 . 1 1 27 27 VAL HG12 H 1 0.76 . . 2 . . . . . . . . 2200 1 169 . 1 1 27 27 VAL HG13 H 1 0.76 . . 2 . . . . . . . . 2200 1 170 . 1 1 27 27 VAL HG21 H 1 0.82 . . 2 . . . . . . . . 2200 1 171 . 1 1 27 27 VAL HG22 H 1 0.82 . . 2 . . . . . . . . 2200 1 172 . 1 1 27 27 VAL HG23 H 1 0.82 . . 2 . . . . . . . . 2200 1 173 . 1 1 28 28 LEU H H 1 8.10 . . 1 . . . . . . . . 2200 1 174 . 1 1 28 28 LEU HA H 1 4.34 . . 1 . . . . . . . . 2200 1 175 . 1 1 28 28 LEU HB2 H 1 1.57 . . 2 . . . . . . . . 2200 1 176 . 1 1 28 28 LEU HB3 H 1 1.95 . . 2 . . . . . . . . 2200 1 177 . 1 1 28 28 LEU HG H 1 1.73 . . 1 . . . . . . . . 2200 1 178 . 1 1 28 28 LEU HD11 H 1 0.87 . . 2 . . . . . . . . 2200 1 179 . 1 1 28 28 LEU HD12 H 1 0.87 . . 2 . . . . . . . . 2200 1 180 . 1 1 28 28 LEU HD13 H 1 0.87 . . 2 . . . . . . . . 2200 1 181 . 1 1 28 28 LEU HD21 H 1 0.90 . . 2 . . . . . . . . 2200 1 182 . 1 1 28 28 LEU HD22 H 1 0.90 . . 2 . . . . . . . . 2200 1 183 . 1 1 28 28 LEU HD23 H 1 0.90 . . 2 . . . . . . . . 2200 1 184 . 1 1 29 29 THR H H 1 7.82 . . 1 . . . . . . . . 2200 1 185 . 1 1 29 29 THR HA H 1 4.26 . . 1 . . . . . . . . 2200 1 186 . 1 1 29 29 THR HB H 1 4.27 . . 1 . . . . . . . . 2200 1 187 . 1 1 29 29 THR HG21 H 1 1.21 . . 1 . . . . . . . . 2200 1 188 . 1 1 29 29 THR HG22 H 1 1.21 . . 1 . . . . . . . . 2200 1 189 . 1 1 29 29 THR HG23 H 1 1.21 . . 1 . . . . . . . . 2200 1 stop_ save_