data_25321 save_study_list _Study_list.Sf_category study_list _Study_list.Sf_framecode study_list _Study_list.Entry_ID 25321 _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 'pH-dependent chemical shifts of the ionizable amino acids' 'pH-dependent chemical shifts' . 25321 1 stop_ loop_ _Study_entry_list.Study_ID _Study_entry_list.BMRB_accession_code _Study_entry_list.BMRB_entry_description _Study_entry_list.Details _Study_entry_list.Entry_ID _Study_entry_list.Study_list_ID 1 25323 13C6-15N5-ARG . 25321 1 1 25322 ACE-GLY-LYS-GLY-NH2 . 25321 1 1 25321 ACE-GLY-TYR-GLY-NH2 . 25321 1 1 25320 ACE-GLY-CYS-GLY-NH2 . 25321 1 1 25319 ACE-GLY-HIS-GLY-NH2 . 25321 1 1 25318 ACE-GLY-GLU-GLY-NH2 . 25321 1 1 25317 ACE-GLY-ASP-GLY-NH2 . 25321 1 1 25316 ACE-ALA . 25321 1 1 25295 ALA-NH2 . 25321 1 stop_ save_ ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25321 _Entry.Title ; pH-dependent random coil 1H, 13C, and 15N chemical shifts of the ionizable amino acids: a guide for protein pKa measurements ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-22 _Entry.Accession_date 2014-10-22 _Entry.Last_release_date 2014-12-09 _Entry.Original_release_date 2014-12-09 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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 Lawrence McIntosh . P. . 25321 2 Gerald Platzer . . . 25321 3 Mark Okon . . . 25321 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID pH_titration 1 25321 pH_param_list 1 25321 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'pKa values' 11 25321 'pH NMR parameter values' 78 25321 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2014-12-09 2014-11-07 original author . 25321 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 25323 13C6-15N5-ARG 25321 BMRB 25322 ACE-GLY-LYS-GLY-NH2 25321 BMRB 25320 ACE-GLY-CYS-GLY-NH2 25321 BMRB 25319 ACE-GLY-HIS-GLY-NH2 25321 BMRB 25318 ACE-GLY-GLU-GLY-NH2 25321 BMRB 25317 ACE-GLY-ASP-GLY-NH2 25321 BMRB 25316 ACE-ALA 25321 BMRB 25295 ALA-NH2 25321 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 25321 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25239571 _Citation.Full_citation . _Citation.Title 'pH-dependent random coil 1H, 13C, and 15N chemical shifts of the ionizable amino acids: a guide for protein pKa measurements' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 60 _Citation.Journal_issue 2 _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 109 _Citation.Page_last 129 _Citation.Year 2014 _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 Gerald Platzer . . . 25321 1 2 Mark Okon . . . 25321 1 3 Lawrence McIntosh . P. . 25321 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25321 _Assembly.ID 1 _Assembly.Name 'ACE-GLY-TYR-GLY-NH2 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 no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'ACE-GLY-TYR-GLY-NH2 peptide' 1 $entity . . yes native no no . . . 25321 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 25321 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'ACE-GLY-TYR-GLY-NH2 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 XGYGX _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 5 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _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 'blocked tripeptide, acetyl-Gly-X-Gly-amide; system 5.' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . ACE . 25321 1 2 . GLY . 25321 1 3 . TYR . 25321 1 4 . GLY . 25321 1 5 . NH2 . 25321 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 25321 1 . GLY 2 2 25321 1 . TYR 3 3 25321 1 . GLY 4 4 25321 1 . NH2 5 5 25321 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 25321 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25321 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 25321 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 25321 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 25321 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _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 25321 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 25321 ACE CC=O SMILES_CANONICAL CACTVS 3.341 25321 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25321 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 25321 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 25321 ACE O=CC SMILES ACDLabs 10.04 25321 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 25321 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25321 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 . 25321 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 25321 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 25321 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 25321 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 25321 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 25321 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 25321 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 . 25321 ACE 2 . SING C CH3 no N 2 . 25321 ACE 3 . SING C H no N 3 . 25321 ACE 4 . SING CH3 H1 no N 4 . 25321 ACE 5 . SING CH3 H2 no N 5 . 25321 ACE 6 . SING CH3 H3 no N 6 . 25321 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 25321 _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 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code 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 25321 NH2 N SMILES ACDLabs 10.04 25321 NH2 [NH2] SMILES CACTVS 3.341 25321 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 25321 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 25321 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 25321 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 25321 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 25321 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 25321 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 . 25321 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 25321 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 25321 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 . 25321 NH2 2 . SING N HN2 no N 2 . 25321 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25321 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'blocked tripeptide' '[U-13C; U-15N]' . . 1 $entity . . 10 . . mM . . . . 25321 1 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 25321 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 25321 _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 temperature 298 . K 25321 1 pH 7 7 pH 25321 1 pressure 1 . atm 25321 1 'ionic strength' 50 . mM 25321 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25321 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25321 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25321 1 'data analysis' 25321 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25321 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'with TCI CryoProbes' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25321 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'with TCI CryoProbes' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25321 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 25321 1 2 spectrometer_2 Bruker Avance . 600 . . . 25321 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 25321 _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 '1D 1H-NMR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25321 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25321 1 3 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25321 1 4 'multiple-bond 13C HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25321 1 5 'multiple-bond 15N HMBC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 25321 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 25321 _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 internal direct 1.0 . . . . . . . . . 25321 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 na direct 0.251449530 . . . . . . . . . 25321 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 25321 1 stop_ save_ ####################### # pH titration data # ####################### save_pH_titration_list_1 _PH_titration_list.Sf_category pH_titration _PH_titration_list.Sf_framecode pH_titration_list_1 _PH_titration_list.Entry_ID 25321 _PH_titration_list.ID 1 _PH_titration_list.Sample_condition_list_ID 1 _PH_titration_list.Sample_condition_list_label $sample_conditions_1 _PH_titration_list.Expt_observed_param 'chemical shift' _PH_titration_list.Details . _PH_titration_list.Text_data_format . _PH_titration_list.Text_data . loop_ _PH_titration_experiment.Experiment_ID _PH_titration_experiment.Experiment_name _PH_titration_experiment.Sample_ID _PH_titration_experiment.Sample_label _PH_titration_experiment.Sample_state _PH_titration_experiment.Entry_ID _PH_titration_experiment.PH_titration_list_ID 1 '1D 1H-NMR' . . . 25321 1 2 '2D 1H-15N HSQC' . . . 25321 1 3 '2D 1H-13C HSQC' . . . 25321 1 4 'multiple-bond 13C HMBC' . . . 25321 1 5 'multiple-bond 15N HMBC' . . . 25321 1 stop_ loop_ _PH_titration_software.Software_ID _PH_titration_software.Software_label _PH_titration_software.Method_ID _PH_titration_software.Method_label _PH_titration_software.Entry_ID _PH_titration_software.PH_titration_list_ID 1 $TOPSPIN . . 25321 1 stop_ loop_ _PH_titr_result.ID _PH_titr_result.Atm_obs_assembly_atom_ID _PH_titr_result.Atm_obs_entity_assembly_ID _PH_titr_result.Atm_obs_entity_ID _PH_titr_result.Atm_obs_comp_index_ID _PH_titr_result.Atm_obs_seq_ID _PH_titr_result.Atm_obs_comp_ID _PH_titr_result.Atm_obs_atom_ID _PH_titr_result.Atm_obs_atom_type _PH_titr_result.Atm_obs_atom_isotope_number _PH_titr_result.Atm_obs_auth_entity_assembly_ID _PH_titr_result.Atm_obs_auth_seq_ID _PH_titr_result.Atm_obs_auth_comp_ID _PH_titr_result.Atm_obs_auth_atom_ID _PH_titr_result.Atm_titr_assembly_atom_ID _PH_titr_result.Atm_titr_entity_assembly_ID _PH_titr_result.Atm_titr_entity_ID _PH_titr_result.Atm_titr_comp_index_ID _PH_titr_result.Atm_titr_seq_ID _PH_titr_result.Atm_titr_comp_ID _PH_titr_result.Atm_titr_atom_ID _PH_titr_result.Atm_titr_atom_type _PH_titr_result.Atm_titr_atom_isotope_number _PH_titr_result.Atm_titr_auth_entity_assembly_ID _PH_titr_result.Atm_titr_auth_seq_ID _PH_titr_result.Atm_titr_auth_comp_ID _PH_titr_result.Atm_titr_auth_atom_ID _PH_titr_result.Hill_coeff_val _PH_titr_result.Hill_coeff_val_fit_err _PH_titr_result.High_PH_param_fit_val _PH_titr_result.High_PH_param_fit_val_err _PH_titr_result.Low_PH_param_fit_val _PH_titr_result.Low_PH_param_fit_val_err _PH_titr_result.PKa_val _PH_titr_result.PKa_val_fit_err _PH_titr_result.PHmid_val _PH_titr_result.PHmid_val_fit_err _PH_titr_result.Entry_ID _PH_titr_result.PH_titration_list_ID 1 . 1 1 3 3 TYR CG C 13 . . . . . 1 1 3 3 TYR HH H 1 . . . . . . 123.87 0.025949 130.6 0.025237 9.7825 0.010383 . . 25321 1 2 . 1 1 3 3 TYR CZ2 C 13 . . . . . 1 1 3 3 TYR HH H 1 . . . . . . 167.47 0.031719 157.06 0.031319 9.7599 0.0082717 . . 25321 1 3 . 1 1 3 3 TYR CD1 C 13 . . . . . 1 1 3 3 TYR HH H 1 . . . . . . . . . . . . . . 25321 1 4 . 1 1 3 3 TYR CE1 C 13 . . . . . 1 1 3 3 TYR HH H 1 . . . . . . 121.52 0.017119 118.18 0.016327 9.8116 0.013671 . . 25321 1 5 . 1 1 3 3 TYR CB C 13 . . . . . 1 1 3 3 TYR HH H 1 . . . . . . . . . . . . . . 25321 1 6 . 1 1 3 3 TYR CA C 13 . . . . . 1 1 3 3 TYR HH H 1 . . . . . . . . . . . . . . 25321 1 7 . 1 1 3 3 TYR HD1 H 1 . . . . . 1 1 3 3 TYR HH H 1 . . . . . . 6.9745 0.00053922 7.1392 0.00053498 9.7527 0.0089049 . . 25321 1 8 . 1 1 3 3 TYR HE1 H 1 . . . . . 1 1 3 3 TYR HH H 1 . . . . . . 6.5723 0.00071956 6.8542 0.00071515 9.7501 0.0069508 . . 25321 1 9 . 1 1 3 3 TYR HB2 H 1 . . . . . 1 1 3 3 TYR HH H 1 . . . . . . 2.9427 0.00037944 3.0245 0.00037722 9.7496 0.012633 . . 25321 1 10 . 1 1 3 3 TYR C C 13 . . . . . 1 1 3 3 TYR HH H 1 . . . . . . . . . . . . . . 25321 1 11 . 1 1 3 3 TYR HA H 1 . . . . . 1 1 3 3 TYR HH H 1 . . . . . . 4.4919 0.00011401 4.5502 0.0001158 9.7175 0.0053857 . . 25321 1 stop_ save_ ####################### # pH titration data # ####################### save_pH_parameter_list_1 _PH_param_list.Sf_category pH_param_list _PH_param_list.Sf_framecode pH_parameter_list_1 _PH_param_list.Entry_ID 25321 _PH_param_list.ID 1 _PH_param_list.PH_titration_list_ID 1 _PH_param_list.PH_titration_list_label $pH_titration_list_1 _PH_param_list.Observed_NMR_param 'chemical shift' _PH_param_list.Details . _PH_param_list.Text_data_format . _PH_param_list.Text_data . loop_ _PH_param.ID _PH_param.PH_titr_result_ID _PH_param.PH_val _PH_param.PH_val_err _PH_param.Observed_NMR_param_val _PH_param.Observed_NMR_param_val_err _PH_param.Entry_ID _PH_param.PH_param_list_ID 1 1 6.8 . 130.53 . 25321 1 2 1 8 . 130.52 . 25321 1 3 1 8.5 . 130.31 . 25321 1 4 1 9 . 129.67 . 25321 1 5 1 9.5 . 128.24 . 25321 1 6 1 10 . 126.41 . 25321 1 7 1 10.5 . 125 . 25321 1 8 1 11 . 124.24 . 25321 1 9 1 11.5 . 123.98 . 25321 1 10 1 12 . 123.9 . 25321 1 11 1 6.8 . 157.12 . 25321 1 12 1 8 . 157.28 . 25321 1 13 1 8.5 . 157.55 . 25321 1 14 1 9 . 158.54 . 25321 1 15 1 9.5 . 160.79 . 25321 1 16 1 10 . 163.72 . 25321 1 17 1 10.5 . 165.81 . 25321 1 18 1 11 . 166.9 . 25321 1 19 1 11.5 . 167.28 . 25321 1 20 1 12 . 167.45 . 25321 1 21 1 6.8 . 133.12 . 25321 1 22 1 12 . 133 . 25321 1 23 1 6.8 . 118.21 . 25321 1 24 1 8 . 118.23 . 25321 1 25 1 8.5 . 118.32 . 25321 1 26 1 9 . 118.58 . 25321 1 27 1 9.5 . 119.32 . 25321 1 28 1 10 . 120.19 . 25321 1 29 1 10.5 . 120.95 . 25321 1 30 1 11 . 121.31 . 25321 1 31 1 11.5 . 121.46 . 25321 1 32 1 12 . 121.5 . 25321 1 33 1 6.8 . 38.6 . 25321 1 34 1 12 . 38.53 . 25321 1 35 1 6.8 . 58.08 . 25321 1 36 1 12 . 58.27 . 25321 1 37 1 6.8 . 7.138 . 25321 1 38 1 8 . 7.136 . 25321 1 39 1 8.5 . 7.131 . 25321 1 40 1 9 . 7.116 . 25321 1 41 1 9.5 . 7.08 . 25321 1 42 1 10 . 7.033 . 25321 1 43 1 10.5 . 7 . 25321 1 44 1 11 . 6.983 . 25321 1 45 1 11.5 . 6.977 . 25321 1 46 1 12 . 6.976 . 25321 1 47 1 6.8 . 6.853 . 25321 1 48 1 8 . 6.848 . 25321 1 49 1 8.5 . 6.841 . 25321 1 50 1 9 . 6.813 . 25321 1 51 1 9.5 . 6.752 . 25321 1 52 1 10 . 6.673 . 25321 1 53 1 10.5 . 6.616 . 25321 1 54 1 11 . 6.587 . 25321 1 55 1 11.5 . 6.577 . 25321 1 56 1 12 . 6.574 . 25321 1 57 1 6.8 . 3.024 . 25321 1 58 1 8 . 3.023 . 25321 1 59 1 8.5 . 3.021 . 25321 1 60 1 9 . 3.012 . 25321 1 61 1 9.5 . 2.994 . 25321 1 62 1 10 . 2.973 . 25321 1 63 1 10.5 . 2.955 . 25321 1 64 1 11 . 2.947 . 25321 1 65 1 11.5 . 2.944 . 25321 1 66 1 12 . 2.943 . 25321 1 67 1 6.8 . 176.46 . 25321 1 68 1 12 . 176.8 . 25321 1 69 1 6.8 . 4.55 . 25321 1 70 1 8 . 4.549 . 25321 1 71 1 8.5 . 4.547 . 25321 1 72 1 9 . 4.541 . 25321 1 73 1 9.5 . 4.528 . 25321 1 74 1 10 . 4.512 . 25321 1 75 1 10.5 . 4.5 . 25321 1 76 1 11 . 4.495 . 25321 1 77 1 11.5 . 4.493 . 25321 1 78 1 12 . 4.492 . 25321 1 stop_ save_