data_15565 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15565 _Entry.Title ; Human Neuroglobin HelixF ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2007-11-27 _Entry.Accession_date 2007-11-27 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.100 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'capped Human Neuroglobin HelixF: Acetyl-Nterm, NH2-Cterm' _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 Luca Codutti . . . 15565 2 Gennaro Esposito . . . 15565 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . "Universita' degli Studi di Udine, Dipartimento di Scienze e Tecnologie Biomediche" . 15565 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 3 15565 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 404 15565 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2009-09-09 2007-11-27 update BMRB 'complete entry citation' 15565 1 . . 2007-12-06 2007-11-27 original author 'original release' 15565 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15565 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19674102 _Citation.Full_citation . _Citation.Title 'Conformational stability of neuroglobin helix F--possible effects on the folding pathway within the globin family' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full . _Citation.Journal_volume 276 _Citation.Journal_issue 18 _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 5177 _Citation.Page_last 5190 _Citation.Year 2009 _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 Luca Codutti . . . 15565 1 2 Paola Picotti . . . 15565 1 3 Oriano Marin . . . 15565 1 4 Sylvia Dewilde . . . 15565 1 5 Federico Fogolari . . . 15565 1 6 Alessandra Corazza . . . 15565 1 7 Paolo Viglino . . . 15565 1 8 Luc Moens . . . 15565 1 9 Gennaro Esposito . . . 15565 1 10 Angelo Fontana . . . 15565 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID neuroglobin 15565 1 myoglobin 15565 1 'heme hexacoordination' 15565 1 'CD of polypeptides' 15565 1 'NMR conformational determination' 15565 1 'limited proteolysis' 15565 1 'globin folding' 15565 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15565 _Assembly.ID 1 _Assembly.Name 'Neuroglobin HelixF' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'Neuroglobin HelixF' 1 $Neuroglobin_HelixF A . yes native no no . . . 15565 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Neuroglobin_HelixF _Entity.Sf_category entity _Entity.Sf_framecode Neuroglobin_HelixF _Entity.Entry_ID 15565 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Neuroglobin_HelixF _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 ; XVEDLSSLEEYLASLGRKHR AVGX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '79 ACE-VAL, 80 GLU, 81 ASP, 82 LEU, 83 SER, 84 SER, 85 LEU, 86 GLU, 87 GLU, 88 TYR, 89 LEU, 90 ALA, 91 SER, 92 LEU, 93 GLY, 94 ARG, 95 LYS, 96 HIS, 97 ARG, 98 ALA, 99 VAL, 100 GLY-NH2' _Entity.Polymer_author_seq_details ; Residues are numbered according Human Neuroglobin Sequence. N-terminal and C-terminal residues are capped ; _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment 'neuroglobin helix F' _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 2015-11-26 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 1OJ6 . "Human Brain Neuroglobin Three-Dimensional Structure" . . . . . 91.67 151 100.00 100.00 8.74e-05 . . . . 15565 1 2 no PDB 4MPM . "Wild-type Human Neuroglobin" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 3 no DBJ BAG37788 . "unnamed protein product [Homo sapiens]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 4 no DBJ BAG73440 . "neuroglobin [synthetic construct]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 5 no EMBL CAC11133 . "neuroglobin [Homo sapiens]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 6 no EMBL CAC12994 . "neuroglobin [Homo sapiens]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 7 no EMBL CCJ67600 . "neuroglobin [Phocoena phocoena]" . . . . . 91.67 151 100.00 100.00 1.02e-04 . . . . 15565 1 8 no EMBL CCJ67603 . "neuroglobin [Balaenoptera acutorostrata]" . . . . . 91.67 151 100.00 100.00 1.08e-04 . . . . 15565 1 9 no GB AAF62557 . "unknown [Homo sapiens]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 10 no GB AAF63183 . "unknown [Homo sapiens]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 11 no GB AAH32509 . "Neuroglobin [Homo sapiens]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 12 no GB AAL98923 . "neuroglobin [Homo sapiens]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 13 no GB AAL98924 . "neuroglobin [Homo sapiens]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 14 no REF NP_001030585 . "neuroglobin [Pan troglodytes]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 15 no REF NP_001030591 . "neuroglobin [Macaca mulatta]" . . . . . 91.67 151 100.00 100.00 8.92e-05 . . . . 15565 1 16 no REF NP_067080 . "neuroglobin [Homo sapiens]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 17 no REF XP_002825015 . "PREDICTED: neuroglobin [Pongo abelii]" . . . . . 91.67 151 100.00 100.00 9.11e-05 . . . . 15565 1 18 no REF XP_003260844 . "PREDICTED: neuroglobin [Nomascus leucogenys]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 19 no SP Q3KN66 . "RecName: Full=Neuroglobin" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 20 no SP Q6WZ20 . "RecName: Full=Neuroglobin" . . . . . 91.67 151 100.00 100.00 8.92e-05 . . . . 15565 1 21 no SP Q9NPG2 . "RecName: Full=Neuroglobin" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 22 no TPE CAJ30481 . "TPA: neuroglobin [Pan troglodytes]" . . . . . 91.67 151 100.00 100.00 9.67e-05 . . . . 15565 1 23 no TPE CAJ30482 . "TPA: neuroglobin [Macaca mulatta]" . . . . . 91.67 151 100.00 100.00 8.92e-05 . . . . 15565 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 79 ACE . 15565 1 2 80 VAL . 15565 1 3 81 GLU . 15565 1 4 82 ASP . 15565 1 5 83 LEU . 15565 1 6 84 SER . 15565 1 7 85 SER . 15565 1 8 86 LEU . 15565 1 9 87 GLU . 15565 1 10 88 GLU . 15565 1 11 89 TYR . 15565 1 12 90 LEU . 15565 1 13 91 ALA . 15565 1 14 92 SER . 15565 1 15 93 LEU . 15565 1 16 94 GLY . 15565 1 17 95 ARG . 15565 1 18 96 LYS . 15565 1 19 97 HIS . 15565 1 20 98 ARG . 15565 1 21 99 ALA . 15565 1 22 100 VAL . 15565 1 23 101 GLY . 15565 1 24 102 NH2 . 15565 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 15565 1 . VAL 2 2 15565 1 . GLU 3 3 15565 1 . ASP 4 4 15565 1 . LEU 5 5 15565 1 . SER 6 6 15565 1 . SER 7 7 15565 1 . LEU 8 8 15565 1 . GLU 9 9 15565 1 . GLU 10 10 15565 1 . TYR 11 11 15565 1 . LEU 12 12 15565 1 . ALA 13 13 15565 1 . SER 14 14 15565 1 . LEU 15 15 15565 1 . GLY 16 16 15565 1 . ARG 17 17 15565 1 . LYS 18 18 15565 1 . HIS 19 19 15565 1 . ARG 20 20 15565 1 . ALA 21 21 15565 1 . VAL 22 22 15565 1 . GLY 23 23 15565 1 . NH2 24 24 15565 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 15565 _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 $Neuroglobin_HelixF . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . 'peptides are produced by chemical synthesis' . . 15565 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 15565 _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 $Neuroglobin_HelixF . 'chemical synthesis' 'no host' . . . no host . . . . . . . . . . . . . . . . . . . . . . . 15565 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 15565 _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 15565 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 15565 ACE CC=O SMILES_CANONICAL CACTVS 3.341 15565 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15565 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 15565 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 15565 ACE O=CC SMILES ACDLabs 10.04 15565 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 15565 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15565 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 . 15565 ACE CH3 CH3 CH3 CH3 . C . . N 0 . . . 1 no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 15565 ACE H H H H . H . . N 0 . . . 1 no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 15565 ACE H1 H1 H1 1H . H . . N 0 . . . 1 no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 15565 ACE H2 H2 H2 2H . H . . N 0 . . . 1 no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 15565 ACE H3 H3 H3 3H . H . . N 0 . . . 1 no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 15565 ACE O O O O . O . . N 0 . . . 1 no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 15565 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 . 15565 ACE 2 . SING C CH3 no N 2 . 15565 ACE 3 . SING C H no N 3 . 15565 ACE 4 . SING CH3 H1 no N 4 . 15565 ACE 5 . SING CH3 H2 no N 5 . 15565 ACE 6 . SING CH3 H3 no N 6 . 15565 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 15565 _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 15565 NH2 N SMILES ACDLabs 10.04 15565 NH2 [NH2] SMILES CACTVS 3.341 15565 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 15565 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 15565 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 15565 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 15565 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 15565 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 15565 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 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 15565 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 15565 NH2 N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 15565 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 . 15565 NH2 2 . SING N HN2 no N 2 . 15565 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15565 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Human Neuroglobin HelixF at pH 6.3' _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Neuroglobin HelixF' 'natural abundance' . . 1 $Neuroglobin_HelixF . . 1.2 . . mM 0.1 . . . 15565 1 2 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % 0.05 . . . 15565 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 1 . . . 15565 1 4 dioxane 'natural abundance' . . . . . . 13 . . mM 1 . . . 15565 1 5 D2O 'natural abundance' . . . . . . 10 . . % 0.1 . . . 15565 1 6 'sodium phosphate' 'natural abundance' . . . . . . 70 . . mM 1 . . . 15565 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15565 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Human Neuroglobin HelixF at pH 2.1' _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Neuroglobin HelixF' 'natural abundance' . . 1 $Neuroglobin_HelixF . . 1.2 . . mM 0.1 . . . 15565 2 2 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % 0.05 . . . 15565 2 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 1 . . . 15565 2 4 dioxane 'natural abundance' . . . . . . 13 . . mM 1 . . . 15565 2 5 D2O 'natural abundance' . . . . . . 10 . . % 0.1 . . . 15565 2 6 'sodium phosphate' 'natural abundance' . . . . . . 70 . . mM 1 . . . 15565 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 15565 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Human Neuroglobin HelixF at pH 6.3 10% TFE' _Sample.Aggregate_sample_number 3 _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Neuroglobin HelixF' 'natural abundance' . . 1 $Neuroglobin_HelixF . . 1.2 . . mM 0.1 . . . 15565 3 2 'sodium azide' 'natural abundance' . . . . . . 0.1 . . % 0.05 . . . 15565 3 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM 1 . . . 15565 3 4 dioxane 'natural abundance' . . . . . . 13 . . mM 1 . . . 15565 3 5 D2O 'natural abundance' . . . . . . 10 . . % 0.1 . . . 15565 3 6 'sodium phosphate' 'natural abundance' . . . . . . 70 . . mM 1 . . . 15565 3 7 TFE [U-2H] . . . . . . 10 . . % 1 . . . 15565 3 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 15565 _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 0.01 K 15565 1 pH 6.3 0.01 pH 15565 1 pressure 1 . atm 15565 1 'ionic strength' 170 1 mM 15565 1 stop_ save_ save_sample_conditions_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_2 _Sample_condition_list.Entry_ID 15565 _Sample_condition_list.ID 2 _Sample_condition_list.Details 'Conditions for experiments at low pH' 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 2.1 0.01 pH 15565 2 temperature 298 0.01 K 15565 2 'ionic strength' 170 1 mM 15565 2 stop_ save_ save_sample_conditions_3 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_3 _Sample_condition_list.Entry_ID 15565 _Sample_condition_list.ID 3 _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 0.01 K 15565 3 pH 6.3 0.01 pH 15565 3 pressure 1 . atm 15565 3 'ionic strength' 170 1 mM 15565 3 'dielectric constant' 72.9 1 none 15565 3 stop_ save_ ############################ # Computer software used # ############################ save_Felix _Software.Sf_category software _Software.Sf_framecode Felix _Software.Entry_ID 15565 _Software.ID 1 _Software.Name Felix _Software.Version 2000 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 15565 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15565 1 'peak picking' 15565 1 processing 15565 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 15565 _Software.ID 2 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 15565 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'geometry optimization' 15565 2 stop_ save_ save_DISCOVER _Software.Sf_category software _Software.Sf_framecode DISCOVER _Software.Entry_ID 15565 _Software.ID 3 _Software.Name DISCOVER _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Accelrys Software Inc.' . . 15565 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15565 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 15565 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 15565 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure evaluation' 15565 4 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 15565 _Software.ID 5 _Software.Name TOPSPIN _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 15565 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 15565 5 processing 15565 5 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 15565 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15565 _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 . . . 15565 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 15565 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15565 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15565 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15565 1 4 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15565 1 5 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15565 1 6 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15565 1 7 '2D 1H-1H TOCSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15565 1 8 '2D DQF-COSY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15565 1 9 '2D 1H-1H NOESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15565 1 10 '2D 1H-1H ROESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15565 1 11 '2D 1H-1H ROESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 2 $sample_conditions_2 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15565 1 12 '2D 1H-1H ROESY' no . . . . . . . . . . 3 $sample_3 isotropic . . 3 $sample_conditions_3 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15565 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 15565 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details 'reference peak = dioxane' 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 dioxane 'methylene protons' . . . . ppm 3.750 internal direct 1 . . . . . . . . . 15565 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 15565 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 '2D 1H-1H TOCSY' . . . 15565 1 2 '2D DQF-COSY' . . . 15565 1 3 '2D 1H-1H NOESY' . . . 15565 1 10 '2D 1H-1H ROESY' . . . 15565 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 2 2 VAL H H 1 8.098 0.01 . 1 . . . . 79 VAL H . 15565 1 2 . 1 1 2 2 VAL HA H 1 4.076 0.01 . 1 . . . . 79 VAL HA . 15565 1 3 . 1 1 2 2 VAL HB H 1 2.062 0.01 . 1 . . . . 79 VAL HB . 15565 1 4 . 1 1 2 2 VAL HG11 H 1 0.924 0.01 . 2 . . . . 79 VAL HG1 . 15565 1 5 . 1 1 2 2 VAL HG12 H 1 0.924 0.01 . 2 . . . . 79 VAL HG1 . 15565 1 6 . 1 1 2 2 VAL HG13 H 1 0.924 0.01 . 2 . . . . 79 VAL HG1 . 15565 1 7 . 1 1 2 2 VAL HG21 H 1 0.924 0.01 . 2 . . . . 79 VAL HG2 . 15565 1 8 . 1 1 2 2 VAL HG22 H 1 0.924 0.01 . 2 . . . . 79 VAL HG2 . 15565 1 9 . 1 1 2 2 VAL HG23 H 1 0.924 0.01 . 2 . . . . 79 VAL HG2 . 15565 1 10 . 1 1 3 3 GLU H H 1 8.523 0.01 . 1 . . . . 80 GLU H . 15565 1 11 . 1 1 3 3 GLU HA H 1 4.267 0.01 . 1 . . . . 80 GLU HA . 15565 1 12 . 1 1 3 3 GLU HB2 H 1 2.016 0.01 . 2 . . . . 80 GLU HB2 . 15565 1 13 . 1 1 3 3 GLU HB3 H 1 1.914 0.01 . 2 . . . . 80 GLU HB3 . 15565 1 14 . 1 1 3 3 GLU HG2 H 1 2.252 0.01 . 2 . . . . 80 GLU HG2 . 15565 1 15 . 1 1 3 3 GLU HG3 H 1 2.222 0.01 . 2 . . . . 80 GLU HG3 . 15565 1 16 . 1 1 4 4 ASP H H 1 8.300 0.01 . 1 . . . . 81 ASP H . 15565 1 17 . 1 1 4 4 ASP HA H 1 4.635 0.01 . 1 . . . . 81 ASP HA . 15565 1 18 . 1 1 4 4 ASP HB2 H 1 2.770 0.01 . 2 . . . . 81 ASP HB2 . 15565 1 19 . 1 1 4 4 ASP HB3 H 1 2.628 0.01 . 2 . . . . 81 ASP HB3 . 15565 1 20 . 1 1 5 5 LEU H H 1 8.333 0.01 . 1 . . . . 82 LEU H . 15565 1 21 . 1 1 5 5 LEU HA H 1 4.344 0.01 . 1 . . . . 82 LEU HA . 15565 1 22 . 1 1 5 5 LEU HB2 H 1 1.688 0.01 . 2 . . . . 82 LEU HB2 . 15565 1 23 . 1 1 5 5 LEU HB3 H 1 1.688 0.01 . 2 . . . . 82 LEU HB3 . 15565 1 24 . 1 1 5 5 LEU HD11 H 1 0.911 0.01 . 2 . . . . 82 LEU HD1 . 15565 1 25 . 1 1 5 5 LEU HD12 H 1 0.911 0.01 . 2 . . . . 82 LEU HD1 . 15565 1 26 . 1 1 5 5 LEU HD13 H 1 0.911 0.01 . 2 . . . . 82 LEU HD1 . 15565 1 27 . 1 1 5 5 LEU HD21 H 1 0.847 0.01 . 2 . . . . 82 LEU HD2 . 15565 1 28 . 1 1 5 5 LEU HD22 H 1 0.847 0.01 . 2 . . . . 82 LEU HD2 . 15565 1 29 . 1 1 5 5 LEU HD23 H 1 0.847 0.01 . 2 . . . . 82 LEU HD2 . 15565 1 30 . 1 1 5 5 LEU HG H 1 1.649 0.01 . 1 . . . . 82 LEU HG . 15565 1 31 . 1 1 6 6 SER H H 1 8.429 0.01 . 1 . . . . 83 SER H . 15565 1 32 . 1 1 6 6 SER HA H 1 4.349 0.01 . 1 . . . . 83 SER HA . 15565 1 33 . 1 1 6 6 SER HB2 H 1 3.953 0.01 . 2 . . . . 83 SER HB2 . 15565 1 34 . 1 1 6 6 SER HB3 H 1 3.926 0.01 . 2 . . . . 83 SER HB3 . 15565 1 35 . 1 1 7 7 SER H H 1 8.224 0.01 . 1 . . . . 84 SER H . 15565 1 36 . 1 1 7 7 SER HA H 1 4.477 0.01 . 1 . . . . 84 SER HA . 15565 1 37 . 1 1 7 7 SER HB2 H 1 4.010 0.01 . 2 . . . . 84 SER HB2 . 15565 1 38 . 1 1 7 7 SER HB3 H 1 3.941 0.01 . 2 . . . . 84 SER HB3 . 15565 1 39 . 1 1 8 8 LEU H H 1 8.160 0.01 . 1 . . . . 85 LEU H . 15565 1 40 . 1 1 8 8 LEU HA H 1 4.335 0.01 . 1 . . . . 85 LEU HA . 15565 1 41 . 1 1 8 8 LEU HB2 H 1 1.758 0.01 . 2 . . . . 85 LEU HB2 . 15565 1 42 . 1 1 8 8 LEU HB3 H 1 1.715 0.01 . 2 . . . . 85 LEU HB3 . 15565 1 43 . 1 1 8 8 LEU HD11 H 1 0.979 0.01 . 2 . . . . 85 LEU HD1 . 15565 1 44 . 1 1 8 8 LEU HD12 H 1 0.979 0.01 . 2 . . . . 85 LEU HD1 . 15565 1 45 . 1 1 8 8 LEU HD13 H 1 0.979 0.01 . 2 . . . . 85 LEU HD1 . 15565 1 46 . 1 1 8 8 LEU HD21 H 1 0.915 0.01 . 2 . . . . 85 LEU HD2 . 15565 1 47 . 1 1 8 8 LEU HD22 H 1 0.915 0.01 . 2 . . . . 85 LEU HD2 . 15565 1 48 . 1 1 8 8 LEU HD23 H 1 0.915 0.01 . 2 . . . . 85 LEU HD2 . 15565 1 49 . 1 1 8 8 LEU HG H 1 1.667 0.01 . 1 . . . . 85 LEU HG . 15565 1 50 . 1 1 9 9 GLU H H 1 8.385 0.01 . 1 . . . . 86 GLU H . 15565 1 51 . 1 1 9 9 GLU HA H 1 4.021 0.01 . 1 . . . . 86 GLU HA . 15565 1 52 . 1 1 9 9 GLU HB2 H 1 2.080 0.01 . 2 . . . . 86 GLU HB2 . 15565 1 53 . 1 1 9 9 GLU HB3 H 1 2.048 0.01 . 2 . . . . 86 GLU HB3 . 15565 1 54 . 1 1 9 9 GLU HG2 H 1 2.349 0.01 . 2 . . . . 86 GLU HG2 . 15565 1 55 . 1 1 9 9 GLU HG3 H 1 2.311 0.01 . 2 . . . . 86 GLU HG3 . 15565 1 56 . 1 1 10 10 GLU H H 1 8.235 0.01 . 1 . . . . 87 GLU H . 15565 1 57 . 1 1 10 10 GLU HA H 1 4.119 0.01 . 1 . . . . 87 GLU HA . 15565 1 58 . 1 1 10 10 GLU HB2 H 1 2.254 0.01 . 2 . . . . 87 GLU HB2 . 15565 1 59 . 1 1 10 10 GLU HB3 H 1 2.075 0.01 . 2 . . . . 87 GLU HB3 . 15565 1 60 . 1 1 10 10 GLU HG2 H 1 2.326 0.01 . 2 . . . . 87 GLU HG2 . 15565 1 61 . 1 1 10 10 GLU HG3 H 1 2.295 0.01 . 2 . . . . 87 GLU HG3 . 15565 1 62 . 1 1 11 11 TYR H H 1 8.116 0.01 . 1 . . . . 88 TYR H . 15565 1 63 . 1 1 11 11 TYR HA H 1 4.347 0.01 . 1 . . . . 88 TYR HA . 15565 1 64 . 1 1 11 11 TYR HB2 H 1 3.208 0.01 . 2 . . . . 88 TYR HB2 . 15565 1 65 . 1 1 11 11 TYR HB3 H 1 3.164 0.01 . 2 . . . . 88 TYR HB3 . 15565 1 66 . 1 1 11 11 TYR HD1 H 1 7.062 0.01 . 3 . . . . 88 TYR HD . 15565 1 67 . 1 1 11 11 TYR HD2 H 1 7.062 0.01 . 3 . . . . 88 TYR HD . 15565 1 68 . 1 1 11 11 TYR HE1 H 1 6.773 0.01 . 3 . . . . 88 TYR HE . 15565 1 69 . 1 1 11 11 TYR HE2 H 1 6.773 0.01 . 3 . . . . 88 TYR HE . 15565 1 70 . 1 1 12 12 LEU H H 1 8.508 0.01 . 1 . . . . 89 LEU H . 15565 1 71 . 1 1 12 12 LEU HA H 1 3.878 0.01 . 1 . . . . 89 LEU HA . 15565 1 72 . 1 1 12 12 LEU HB2 H 1 1.828 0.01 . 2 . . . . 89 LEU HB2 . 15565 1 73 . 1 1 12 12 LEU HB3 H 1 1.780 0.01 . 2 . . . . 89 LEU HB3 . 15565 1 74 . 1 1 12 12 LEU HD11 H 1 0.898 0.01 . 2 . . . . 89 LEU HD1 . 15565 1 75 . 1 1 12 12 LEU HD12 H 1 0.898 0.01 . 2 . . . . 89 LEU HD1 . 15565 1 76 . 1 1 12 12 LEU HD13 H 1 0.898 0.01 . 2 . . . . 89 LEU HD1 . 15565 1 77 . 1 1 12 12 LEU HD21 H 1 0.898 0.01 . 2 . . . . 89 LEU HD2 . 15565 1 78 . 1 1 12 12 LEU HD22 H 1 0.898 0.01 . 2 . . . . 89 LEU HD2 . 15565 1 79 . 1 1 12 12 LEU HD23 H 1 0.898 0.01 . 2 . . . . 89 LEU HD2 . 15565 1 80 . 1 1 12 12 LEU HG H 1 1.446 0.01 . 1 . . . . 89 LEU HG . 15565 1 81 . 1 1 13 13 ALA H H 1 8.053 0.01 . 1 . . . . 90 ALA H . 15565 1 82 . 1 1 13 13 ALA HA H 1 4.174 0.01 . 1 . . . . 90 ALA HA . 15565 1 83 . 1 1 13 13 ALA HB1 H 1 1.468 0.01 . 1 . . . . 90 ALA HB . 15565 1 84 . 1 1 13 13 ALA HB2 H 1 1.468 0.01 . 1 . . . . 90 ALA HB . 15565 1 85 . 1 1 13 13 ALA HB3 H 1 1.468 0.01 . 1 . . . . 90 ALA HB . 15565 1 86 . 1 1 14 14 SER H H 1 7.940 0.01 . 1 . . . . 91 SER H . 15565 1 87 . 1 1 14 14 SER HA H 1 4.266 0.01 . 1 . . . . 91 SER HA . 15565 1 88 . 1 1 14 14 SER HB2 H 1 3.965 0.01 . 2 . . . . 91 SER HB2 . 15565 1 89 . 1 1 14 14 SER HB3 H 1 3.965 0.01 . 2 . . . . 91 SER HB3 . 15565 1 90 . 1 1 15 15 LEU H H 1 7.566 0.01 . 1 . . . . 92 LEU H . 15565 1 91 . 1 1 15 15 LEU HA H 1 4.140 0.01 . 1 . . . . 92 LEU HA . 15565 1 92 . 1 1 15 15 LEU HB2 H 1 1.624 0.01 . 2 . . . . 92 LEU HB2 . 15565 1 93 . 1 1 15 15 LEU HB3 H 1 1.624 0.01 . 2 . . . . 92 LEU HB3 . 15565 1 94 . 1 1 15 15 LEU HD11 H 1 0.764 0.01 . 2 . . . . 92 LEU HD1 . 15565 1 95 . 1 1 15 15 LEU HD12 H 1 0.764 0.01 . 2 . . . . 92 LEU HD1 . 15565 1 96 . 1 1 15 15 LEU HD13 H 1 0.764 0.01 . 2 . . . . 92 LEU HD1 . 15565 1 97 . 1 1 15 15 LEU HD21 H 1 0.721 0.01 . 2 . . . . 92 LEU HD2 . 15565 1 98 . 1 1 15 15 LEU HD22 H 1 0.721 0.01 . 2 . . . . 92 LEU HD2 . 15565 1 99 . 1 1 15 15 LEU HD23 H 1 0.721 0.01 . 2 . . . . 92 LEU HD2 . 15565 1 100 . 1 1 15 15 LEU HG H 1 1.490 0.01 . 1 . . . . 92 LEU HG . 15565 1 101 . 1 1 16 16 GLY H H 1 8.015 0.01 . 1 . . . . 93 GLY H . 15565 1 102 . 1 1 16 16 GLY HA2 H 1 3.929 0.01 . 2 . . . . 93 GLY HA2 . 15565 1 103 . 1 1 16 16 GLY HA3 H 1 3.879 0.01 . 2 . . . . 93 GLY HA3 . 15565 1 104 . 1 1 17 17 ARG H H 1 7.822 0.01 . 1 . . . . 94 ARG H . 15565 1 105 . 1 1 17 17 ARG HA H 1 4.279 0.01 . 1 . . . . 94 ARG HA . 15565 1 106 . 1 1 17 17 ARG HB2 H 1 1.836 0.01 . 2 . . . . 94 ARG HB2 . 15565 1 107 . 1 1 17 17 ARG HB3 H 1 1.763 0.01 . 2 . . . . 94 ARG HB3 . 15565 1 108 . 1 1 17 17 ARG HD2 H 1 3.182 0.01 . 2 . . . . 94 ARG HD2 . 15565 1 109 . 1 1 17 17 ARG HD3 H 1 3.182 0.01 . 2 . . . . 94 ARG HD3 . 15565 1 110 . 1 1 17 17 ARG HG2 H 1 1.648 0.01 . 2 . . . . 94 ARG HG2 . 15565 1 111 . 1 1 17 17 ARG HG3 H 1 1.593 0.01 . 2 . . . . 94 ARG HG3 . 15565 1 112 . 1 1 17 17 ARG HH21 H 1 7.266 0.01 . 1 . . . . 94 ARG HH21 . 15565 1 113 . 1 1 18 18 LYS H H 1 8.122 0.01 . 1 . . . . 95 LYS H . 15565 1 114 . 1 1 18 18 LYS HA H 1 4.228 0.01 . 1 . . . . 95 LYS HA . 15565 1 115 . 1 1 18 18 LYS HB2 H 1 1.746 0.01 . 2 . . . . 95 LYS HB2 . 15565 1 116 . 1 1 18 18 LYS HB3 H 1 1.649 0.01 . 2 . . . . 95 LYS HB3 . 15565 1 117 . 1 1 18 18 LYS HD2 H 1 1.424 0.01 . 2 . . . . 95 LYS HD2 . 15565 1 118 . 1 1 18 18 LYS HD3 H 1 1.424 0.01 . 2 . . . . 95 LYS HD3 . 15565 1 119 . 1 1 18 18 LYS HE2 H 1 2.952 0.01 . 2 . . . . 95 LYS HE2 . 15565 1 120 . 1 1 18 18 LYS HE3 H 1 2.952 0.01 . 2 . . . . 95 LYS HE3 . 15565 1 121 . 1 1 18 18 LYS HG2 H 1 1.352 0.01 . 2 . . . . 95 LYS HG2 . 15565 1 122 . 1 1 18 18 LYS HG3 H 1 1.352 0.01 . 2 . . . . 95 LYS HG3 . 15565 1 123 . 1 1 19 19 HIS H H 1 8.305 0.01 . 1 . . . . 96 HIS H . 15565 1 124 . 1 1 19 19 HIS HA H 1 4.634 0.01 . 1 . . . . 96 HIS HA . 15565 1 125 . 1 1 19 19 HIS HB2 H 1 3.195 0.01 . 2 . . . . 96 HIS HB2 . 15565 1 126 . 1 1 19 19 HIS HB3 H 1 3.117 0.01 . 2 . . . . 96 HIS HB3 . 15565 1 127 . 1 1 19 19 HIS HD2 H 1 7.125 0.01 . 1 . . . . 96 HIS HD2 . 15565 1 128 . 1 1 19 19 HIS HE1 H 1 8.185 0.01 . 1 . . . . 96 HIS HE1 . 15565 1 129 . 1 1 20 20 ARG H H 1 8.288 0.01 . 1 . . . . 97 ARG H . 15565 1 130 . 1 1 20 20 ARG HA H 1 4.285 0.01 . 1 . . . . 97 ARG HA . 15565 1 131 . 1 1 20 20 ARG HB2 H 1 1.806 0.01 . 2 . . . . 97 ARG HB2 . 15565 1 132 . 1 1 20 20 ARG HB3 H 1 1.743 0.01 . 2 . . . . 97 ARG HB3 . 15565 1 133 . 1 1 20 20 ARG HG2 H 1 1.614 0.01 . 2 . . . . 97 ARG HG2 . 15565 1 134 . 1 1 20 20 ARG HG3 H 1 1.614 0.01 . 2 . . . . 97 ARG HG3 . 15565 1 135 . 1 1 21 21 ALA H H 1 8.379 0.01 . 1 . . . . 98 ALA H . 15565 1 136 . 1 1 21 21 ALA HA H 1 4.348 0.01 . 1 . . . . 98 ALA HA . 15565 1 137 . 1 1 21 21 ALA HB1 H 1 1.392 0.01 . 1 . . . . 98 ALA HB . 15565 1 138 . 1 1 21 21 ALA HB2 H 1 1.392 0.01 . 1 . . . . 98 ALA HB . 15565 1 139 . 1 1 21 21 ALA HB3 H 1 1.392 0.01 . 1 . . . . 98 ALA HB . 15565 1 140 . 1 1 22 22 VAL H H 1 8.159 0.01 . 1 . . . . 99 VAL H . 15565 1 141 . 1 1 22 22 VAL HA H 1 4.110 0.01 . 1 . . . . 99 VAL HA . 15565 1 142 . 1 1 22 22 VAL HB H 1 2.097 0.01 . 1 . . . . 99 VAL HB . 15565 1 143 . 1 1 22 22 VAL HG11 H 1 0.954 0.01 . 2 . . . . 99 VAL HG1 . 15565 1 144 . 1 1 22 22 VAL HG12 H 1 0.954 0.01 . 2 . . . . 99 VAL HG1 . 15565 1 145 . 1 1 22 22 VAL HG13 H 1 0.954 0.01 . 2 . . . . 99 VAL HG1 . 15565 1 146 . 1 1 22 22 VAL HG21 H 1 0.954 0.01 . 2 . . . . 99 VAL HG2 . 15565 1 147 . 1 1 22 22 VAL HG22 H 1 0.954 0.01 . 2 . . . . 99 VAL HG2 . 15565 1 148 . 1 1 22 22 VAL HG23 H 1 0.954 0.01 . 2 . . . . 99 VAL HG2 . 15565 1 149 . 1 1 23 23 GLY H H 1 8.473 0.01 . 1 . . . . 100 GLY H . 15565 1 150 . 1 1 23 23 GLY HA2 H 1 3.903 0.01 . 2 . . . . 100 GLY HA2 . 15565 1 151 . 1 1 23 23 GLY HA3 H 1 3.938 0.01 . 2 . . . . 100 GLY HA3 . 15565 1 stop_ save_ save_assigned_chem_shift_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_2 _Assigned_chem_shift_list.Entry_ID 15565 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 4 '2D 1H-1H TOCSY' . . . 15565 2 5 '2D DQF-COSY' . . . 15565 2 6 '2D 1H-1H NOESY' . . . 15565 2 11 '2D 1H-1H ROESY' . . . 15565 2 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 2 2 VAL H H 1 8.142 0.01 . 1 . . . . 79 VAL H . 15565 2 2 . 1 1 2 2 VAL HA H 1 4.042 0.01 . 1 . . . . 79 VAL HA . 15565 2 3 . 1 1 2 2 VAL HB H 1 2.056 0.01 . 1 . . . . 79 VAL HB . 15565 2 4 . 1 1 2 2 VAL HG21 H 1 0.933 0.01 . 2 . . . . 79 VAL HG2 . 15565 2 5 . 1 1 2 2 VAL HG22 H 1 0.933 0.01 . 2 . . . . 79 VAL HG2 . 15565 2 6 . 1 1 2 2 VAL HG23 H 1 0.933 0.01 . 2 . . . . 79 VAL HG2 . 15565 2 7 . 1 1 3 3 GLU H H 1 8.437 0.01 . 1 . . . . 80 GLU H . 15565 2 8 . 1 1 3 3 GLU HA H 1 4.399 0.01 . 1 . . . . 80 GLU HA . 15565 2 9 . 1 1 3 3 GLU HB2 H 1 2.084 0.01 . 2 . . . . 80 GLU HB2 . 15565 2 10 . 1 1 3 3 GLU HB3 H 1 1.975 0.01 . 2 . . . . 80 GLU HB3 . 15565 2 11 . 1 1 3 3 GLU HG3 H 1 2.450 0.01 . 2 . . . . 80 GLU HG3 . 15565 2 12 . 1 1 4 4 ASP H H 1 8.432 0.01 . 1 . . . . 81 ASP H . 15565 2 13 . 1 1 4 4 ASP HA H 1 4.735 0.01 . 1 . . . . 81 ASP HA . 15565 2 14 . 1 1 4 4 ASP HB2 H 1 2.967 0.01 . 2 . . . . 81 ASP HB2 . 15565 2 15 . 1 1 4 4 ASP HB3 H 1 2.897 0.01 . 2 . . . . 81 ASP HB3 . 15565 2 16 . 1 1 5 5 LEU H H 1 8.260 0.01 . 1 . . . . 82 LEU H . 15565 2 17 . 1 1 5 5 LEU HA H 1 4.316 0.01 . 1 . . . . 82 LEU HA . 15565 2 18 . 1 1 5 5 LEU HB2 H 1 1.691 0.01 . 2 . . . . 82 LEU HB2 . 15565 2 19 . 1 1 5 5 LEU HB3 H 1 1.643 0.01 . 2 . . . . 82 LEU HB3 . 15565 2 20 . 1 1 5 5 LEU HD11 H 1 0.918 0.01 . 2 . . . . 82 LEU HD1 . 15565 2 21 . 1 1 5 5 LEU HD12 H 1 0.918 0.01 . 2 . . . . 82 LEU HD1 . 15565 2 22 . 1 1 5 5 LEU HD13 H 1 0.918 0.01 . 2 . . . . 82 LEU HD1 . 15565 2 23 . 1 1 5 5 LEU HD21 H 1 0.863 0.01 . 2 . . . . 82 LEU HD2 . 15565 2 24 . 1 1 5 5 LEU HD22 H 1 0.863 0.01 . 2 . . . . 82 LEU HD2 . 15565 2 25 . 1 1 5 5 LEU HD23 H 1 0.863 0.01 . 2 . . . . 82 LEU HD2 . 15565 2 26 . 1 1 6 6 SER H H 1 8.300 0.01 . 1 . . . . 83 SER H . 15565 2 27 . 1 1 6 6 SER HA H 1 4.375 0.01 . 1 . . . . 83 SER HA . 15565 2 28 . 1 1 6 6 SER HB2 H 1 4.026 0.01 . 2 . . . . 83 SER HB2 . 15565 2 29 . 1 1 6 6 SER HB3 H 1 3.931 0.01 . 2 . . . . 83 SER HB3 . 15565 2 30 . 1 1 7 7 SER H H 1 8.239 0.01 . 1 . . . . 84 SER H . 15565 2 31 . 1 1 7 7 SER HA H 1 4.381 0.01 . 1 . . . . 84 SER HA . 15565 2 32 . 1 1 7 7 SER HB2 H 1 3.982 0.01 . 2 . . . . 84 SER HB2 . 15565 2 33 . 1 1 7 7 SER HB3 H 1 3.946 0.01 . 2 . . . . 84 SER HB3 . 15565 2 34 . 1 1 8 8 LEU H H 1 8.132 0.01 . 1 . . . . 85 LEU H . 15565 2 35 . 1 1 8 8 LEU HA H 1 4.327 0.01 . 1 . . . . 85 LEU HA . 15565 2 36 . 1 1 8 8 LEU HB2 H 1 1.767 0.01 . 2 . . . . 85 LEU HB2 . 15565 2 37 . 1 1 8 8 LEU HB3 H 1 1.706 0.01 . 2 . . . . 85 LEU HB3 . 15565 2 38 . 1 1 8 8 LEU HD11 H 1 0.918 0.01 . 2 . . . . 85 LEU HD1 . 15565 2 39 . 1 1 8 8 LEU HD12 H 1 0.918 0.01 . 2 . . . . 85 LEU HD1 . 15565 2 40 . 1 1 8 8 LEU HD13 H 1 0.918 0.01 . 2 . . . . 85 LEU HD1 . 15565 2 41 . 1 1 8 8 LEU HD21 H 1 0.976 0.01 . 2 . . . . 85 LEU HD2 . 15565 2 42 . 1 1 8 8 LEU HD22 H 1 0.976 0.01 . 2 . . . . 85 LEU HD2 . 15565 2 43 . 1 1 8 8 LEU HD23 H 1 0.976 0.01 . 2 . . . . 85 LEU HD2 . 15565 2 44 . 1 1 8 8 LEU HG H 1 1.652 0.01 . 1 . . . . 85 LEU HG . 15565 2 45 . 1 1 9 9 GLU H H 1 8.260 0.01 . 1 . . . . 86 GLU H . 15565 2 46 . 1 1 9 9 GLU HA H 1 4.064 0.01 . 1 . . . . 86 GLU HA . 15565 2 47 . 1 1 9 9 GLU HB3 H 1 2.144 0.01 . 2 . . . . 86 GLU HB3 . 15565 2 48 . 1 1 9 9 GLU HG3 H 1 2.549 0.01 . 2 . . . . 86 GLU HG3 . 15565 2 49 . 1 1 10 10 GLU H H 1 8.195 0.01 . 1 . . . . 87 GLU H . 15565 2 50 . 1 1 10 10 GLU HA H 1 4.145 0.01 . 1 . . . . 87 GLU HA . 15565 2 51 . 1 1 10 10 GLU HB3 H 1 2.151 0.01 . 2 . . . . 87 GLU HB3 . 15565 2 52 . 1 1 10 10 GLU HG2 H 1 2.549 0.01 . 2 . . . . 87 GLU HG2 . 15565 2 53 . 1 1 10 10 GLU HG3 H 1 2.494 0.01 . 2 . . . . 87 GLU HG3 . 15565 2 54 . 1 1 11 11 TYR H H 1 8.117 0.01 . 1 . . . . 88 TYR H . 15565 2 55 . 1 1 11 11 TYR HA H 1 4.358 0.01 . 1 . . . . 88 TYR HA . 15565 2 56 . 1 1 11 11 TYR HB3 H 1 3.204 0.01 . 2 . . . . 88 TYR HB3 . 15565 2 57 . 1 1 11 11 TYR HD1 H 1 7.077 0.01 . 3 . . . . 88 TYR HD1 . 15565 2 58 . 1 1 11 11 TYR HE1 H 1 6.788 0.01 . 3 . . . . 88 TYR HE1 . 15565 2 59 . 1 1 12 12 LEU H H 1 8.469 0.01 . 1 . . . . 89 LEU H . 15565 2 60 . 1 1 12 12 LEU HA H 1 3.892 0.01 . 1 . . . . 89 LEU HA . 15565 2 61 . 1 1 12 12 LEU HB2 H 1 1.851 0.01 . 2 . . . . 89 LEU HB2 . 15565 2 62 . 1 1 12 12 LEU HB3 H 1 1.808 0.01 . 2 . . . . 89 LEU HB3 . 15565 2 63 . 1 1 12 12 LEU HD21 H 1 0.900 0.01 . 2 . . . . 89 LEU HD2 . 15565 2 64 . 1 1 12 12 LEU HD22 H 1 0.900 0.01 . 2 . . . . 89 LEU HD2 . 15565 2 65 . 1 1 12 12 LEU HD23 H 1 0.900 0.01 . 2 . . . . 89 LEU HD2 . 15565 2 66 . 1 1 12 12 LEU HG H 1 1.467 0.01 . 1 . . . . 89 LEU HG . 15565 2 67 . 1 1 13 13 ALA H H 1 8.073 0.01 . 1 . . . . 90 ALA H . 15565 2 68 . 1 1 13 13 ALA HA H 1 4.173 0.01 . 1 . . . . 90 ALA HA . 15565 2 69 . 1 1 13 13 ALA HB1 H 1 1.463 0.01 . 1 . . . . 90 ALA HB . 15565 2 70 . 1 1 13 13 ALA HB2 H 1 1.463 0.01 . 1 . . . . 90 ALA HB . 15565 2 71 . 1 1 13 13 ALA HB3 H 1 1.463 0.01 . 1 . . . . 90 ALA HB . 15565 2 72 . 1 1 14 14 SER H H 1 7.864 0.01 . 1 . . . . 91 SER H . 15565 2 73 . 1 1 14 14 SER HA H 1 4.300 0.01 . 1 . . . . 91 SER HA . 15565 2 74 . 1 1 14 14 SER HB3 H 1 3.967 0.01 . 2 . . . . 91 SER HB3 . 15565 2 75 . 1 1 15 15 LEU H H 1 7.554 0.01 . 1 . . . . 92 LEU H . 15565 2 76 . 1 1 15 15 LEU HA H 1 4.150 0.01 . 1 . . . . 92 LEU HA . 15565 2 77 . 1 1 15 15 LEU HB3 H 1 1.653 0.01 . 2 . . . . 92 LEU HB3 . 15565 2 78 . 1 1 15 15 LEU HD11 H 1 0.771 0.01 . 2 . . . . 92 LEU HD1 . 15565 2 79 . 1 1 15 15 LEU HD12 H 1 0.771 0.01 . 2 . . . . 92 LEU HD1 . 15565 2 80 . 1 1 15 15 LEU HD13 H 1 0.771 0.01 . 2 . . . . 92 LEU HD1 . 15565 2 81 . 1 1 15 15 LEU HD21 H 1 0.714 0.01 . 2 . . . . 92 LEU HD2 . 15565 2 82 . 1 1 15 15 LEU HD22 H 1 0.714 0.01 . 2 . . . . 92 LEU HD2 . 15565 2 83 . 1 1 15 15 LEU HD23 H 1 0.714 0.01 . 2 . . . . 92 LEU HD2 . 15565 2 84 . 1 1 15 15 LEU HG H 1 1.500 0.01 . 1 . . . . 92 LEU HG . 15565 2 85 . 1 1 16 16 GLY H H 1 8.053 0.01 . 1 . . . . 93 GLY H . 15565 2 86 . 1 1 16 16 GLY HA3 H 1 3.924 0.01 . 2 . . . . 93 GLY HA3 . 15565 2 87 . 1 1 17 17 ARG H H 1 7.864 0.01 . 1 . . . . 94 ARG H . 15565 2 88 . 1 1 17 17 ARG HA H 1 4.300 0.01 . 1 . . . . 94 ARG HA . 15565 2 89 . 1 1 17 17 ARG HB2 H 1 1.871 0.01 . 2 . . . . 94 ARG HB2 . 15565 2 90 . 1 1 17 17 ARG HB3 H 1 1.765 0.01 . 2 . . . . 94 ARG HB3 . 15565 2 91 . 1 1 17 17 ARG HD3 H 1 3.200 0.01 . 2 . . . . 94 ARG HD3 . 15565 2 92 . 1 1 17 17 ARG HE H 1 7.216 0.01 . 1 . . . . 94 ARG HE . 15565 2 93 . 1 1 17 17 ARG HG3 H 1 1.642 0.01 . 2 . . . . 94 ARG HG3 . 15565 2 94 . 1 1 18 18 LYS H H 1 8.164 0.01 . 1 . . . . 95 LYS H . 15565 2 95 . 1 1 18 18 LYS HA H 1 4.251 0.01 . 1 . . . . 95 LYS HA . 15565 2 96 . 1 1 18 18 LYS HB2 H 1 1.665 0.01 . 2 . . . . 95 LYS HB2 . 15565 2 97 . 1 1 18 18 LYS HB3 H 1 1.746 0.01 . 2 . . . . 95 LYS HB3 . 15565 2 98 . 1 1 18 18 LYS HE3 H 1 2.993 0.01 . 2 . . . . 95 LYS HE3 . 15565 2 99 . 1 1 18 18 LYS HG2 H 1 1.448 0.01 . 2 . . . . 95 LYS HG2 . 15565 2 100 . 1 1 18 18 LYS HG3 H 1 1.379 0.01 . 2 . . . . 95 LYS HG3 . 15565 2 101 . 1 1 18 18 LYS HZ1 H 1 7.539 0.01 . 1 . . . . 95 LYS HZ . 15565 2 102 . 1 1 18 18 LYS HZ2 H 1 7.539 0.01 . 1 . . . . 95 LYS HZ . 15565 2 103 . 1 1 18 18 LYS HZ3 H 1 7.539 0.01 . 1 . . . . 95 LYS HZ . 15565 2 104 . 1 1 19 19 HIS H H 1 8.429 0.01 . 1 . . . . 96 HIS H . 15565 2 105 . 1 1 19 19 HIS HA H 1 4.687 0.01 . 1 . . . . 96 HIS HA . 15565 2 106 . 1 1 19 19 HIS HB2 H 1 3.268 0.01 . 2 . . . . 96 HIS HB2 . 15565 2 107 . 1 1 19 19 HIS HB3 H 1 3.192 0.01 . 2 . . . . 96 HIS HB3 . 15565 2 108 . 1 1 19 19 HIS HD2 H 1 7.321 0.01 . 1 . . . . 96 HIS HD2 . 15565 2 109 . 1 1 19 19 HIS HE1 H 1 8.631 0.01 . 1 . . . . 96 HIS HE1 . 15565 2 110 . 1 1 20 20 ARG H H 1 8.341 0.01 . 1 . . . . 97 ARG H . 15565 2 111 . 1 1 20 20 ARG HA H 1 4.311 0.01 . 1 . . . . 97 ARG HA . 15565 2 112 . 1 1 20 20 ARG HB2 H 1 1.823 0.01 . 2 . . . . 97 ARG HB2 . 15565 2 113 . 1 1 20 20 ARG HB3 H 1 1.752 0.01 . 2 . . . . 97 ARG HB3 . 15565 2 114 . 1 1 20 20 ARG HD3 H 1 3.218 0.01 . 2 . . . . 97 ARG HD3 . 15565 2 115 . 1 1 20 20 ARG HE H 1 7.206 0.01 . 1 . . . . 97 ARG HE . 15565 2 116 . 1 1 20 20 ARG HG3 H 1 1.627 0.01 . 2 . . . . 97 ARG HG3 . 15565 2 117 . 1 1 21 21 ALA H H 1 8.436 0.01 . 1 . . . . 98 ALA H . 15565 2 118 . 1 1 21 21 ALA HA H 1 4.373 0.01 . 1 . . . . 98 ALA HA . 15565 2 119 . 1 1 21 21 ALA HB1 H 1 1.394 0.01 . 1 . . . . 98 ALA HB . 15565 2 120 . 1 1 21 21 ALA HB2 H 1 1.394 0.01 . 1 . . . . 98 ALA HB . 15565 2 121 . 1 1 21 21 ALA HB3 H 1 1.394 0.01 . 1 . . . . 98 ALA HB . 15565 2 122 . 1 1 22 22 VAL H H 1 8.190 0.01 . 1 . . . . 99 VAL H . 15565 2 123 . 1 1 22 22 VAL HA H 1 4.123 0.01 . 1 . . . . 99 VAL HA . 15565 2 124 . 1 1 22 22 VAL HB H 1 2.098 0.01 . 1 . . . . 99 VAL HB . 15565 2 125 . 1 1 22 22 VAL HG21 H 1 0.953 0.01 . 2 . . . . 99 VAL HG2 . 15565 2 126 . 1 1 22 22 VAL HG22 H 1 0.953 0.01 . 2 . . . . 99 VAL HG2 . 15565 2 127 . 1 1 22 22 VAL HG23 H 1 0.953 0.01 . 2 . . . . 99 VAL HG2 . 15565 2 stop_ save_ save_assigned_chem_shift_list_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_3 _Assigned_chem_shift_list.Entry_ID 15565 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 3 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_3 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err 0.01 _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 7 '2D 1H-1H TOCSY' . . . 15565 3 8 '2D DQF-COSY' . . . 15565 3 9 '2D 1H-1H NOESY' . . . 15565 3 12 '2D 1H-1H ROESY' . . . 15565 3 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 2 2 VAL H H 1 8.061 0.01 . 1 . . . . 79 VAL H . 15565 3 2 . 1 1 2 2 VAL HA H 1 4.075 0.01 . 1 . . . . 79 VAL HA . 15565 3 3 . 1 1 2 2 VAL HB H 1 2.059 0.01 . 1 . . . . 79 VAL HB . 15565 3 4 . 1 1 2 2 VAL HG11 H 1 0.917 0.01 . 2 . . . . 79 VAL HG1 . 15565 3 5 . 1 1 2 2 VAL HG12 H 1 0.917 0.01 . 2 . . . . 79 VAL HG1 . 15565 3 6 . 1 1 2 2 VAL HG13 H 1 0.917 0.01 . 2 . . . . 79 VAL HG1 . 15565 3 7 . 1 1 2 2 VAL HG21 H 1 0.917 0.01 . 2 . . . . 79 VAL HG2 . 15565 3 8 . 1 1 2 2 VAL HG22 H 1 0.917 0.01 . 2 . . . . 79 VAL HG2 . 15565 3 9 . 1 1 2 2 VAL HG23 H 1 0.917 0.01 . 2 . . . . 79 VAL HG2 . 15565 3 10 . 1 1 3 3 GLU H H 1 8.543 0.01 . 1 . . . . 80 GLU H . 15565 3 11 . 1 1 3 3 GLU HA H 1 4.260 0.01 . 1 . . . . 80 GLU HA . 15565 3 12 . 1 1 3 3 GLU HB2 H 1 2.039 0.01 . 2 . . . . 80 GLU HB2 . 15565 3 13 . 1 1 3 3 GLU HB3 H 1 1.919 0.01 . 2 . . . . 80 GLU HB3 . 15565 3 14 . 1 1 3 3 GLU HG2 H 1 2.241 0.01 . 2 . . . . 80 GLU HG2 . 15565 3 15 . 1 1 4 4 ASP H H 1 8.221 0.01 . 1 . . . . 81 ASP H . 15565 3 16 . 1 1 4 4 ASP HA H 1 4.652 0.01 . 1 . . . . 81 ASP HA . 15565 3 17 . 1 1 4 4 ASP HB2 H 1 2.786 0.01 . 2 . . . . 81 ASP HB2 . 15565 3 18 . 1 1 4 4 ASP HB3 H 1 2.655 0.01 . 2 . . . . 81 ASP HB3 . 15565 3 19 . 1 1 5 5 LEU H H 1 8.332 0.01 . 1 . . . . 82 LEU H . 15565 3 20 . 1 1 5 5 LEU HA H 1 4.337 0.01 . 1 . . . . 82 LEU HA . 15565 3 21 . 1 1 5 5 LEU HB2 H 1 1.674 0.01 . 2 . . . . 82 LEU HB2 . 15565 3 22 . 1 1 5 5 LEU HB3 H 1 1.674 0.01 . 2 . . . . 82 LEU HB3 . 15565 3 23 . 1 1 5 5 LEU HD11 H 1 0.922 0.01 . 2 . . . . 82 LEU HD1 . 15565 3 24 . 1 1 5 5 LEU HD12 H 1 0.922 0.01 . 2 . . . . 82 LEU HD1 . 15565 3 25 . 1 1 5 5 LEU HD13 H 1 0.922 0.01 . 2 . . . . 82 LEU HD1 . 15565 3 26 . 1 1 5 5 LEU HD21 H 1 0.847 0.01 . 2 . . . . 82 LEU HD2 . 15565 3 27 . 1 1 5 5 LEU HD22 H 1 0.847 0.01 . 2 . . . . 82 LEU HD2 . 15565 3 28 . 1 1 5 5 LEU HD23 H 1 0.847 0.01 . 2 . . . . 82 LEU HD2 . 15565 3 29 . 1 1 5 5 LEU HG H 1 1.623 0.01 . 1 . . . . 82 LEU HG . 15565 3 30 . 1 1 6 6 SER H H 1 8.452 0.01 . 1 . . . . 83 SER H . 15565 3 31 . 1 1 6 6 SER HA H 1 4.342 0.01 . 1 . . . . 83 SER HA . 15565 3 32 . 1 1 6 6 SER HB2 H 1 3.965 0.01 . 2 . . . . 83 SER HB2 . 15565 3 33 . 1 1 7 7 SER H H 1 8.189 0.01 . 1 . . . . 84 SER H . 15565 3 34 . 1 1 7 7 SER HA H 1 4.483 0.01 . 1 . . . . 84 SER HA . 15565 3 35 . 1 1 7 7 SER HB2 H 1 4.013 0.01 . 2 . . . . 84 SER HB2 . 15565 3 36 . 1 1 7 7 SER HB3 H 1 3.954 0.01 . 2 . . . . 84 SER HB3 . 15565 3 37 . 1 1 8 8 LEU H H 1 8.120 0.01 . 1 . . . . 85 LEU H . 15565 3 38 . 1 1 8 8 LEU HA H 1 4.293 0.01 . 1 . . . . 85 LEU HA . 15565 3 39 . 1 1 8 8 LEU HB2 H 1 1.841 0.01 . 2 . . . . 85 LEU HB2 . 15565 3 40 . 1 1 8 8 LEU HD11 H 1 0.987 0.01 . 2 . . . . 85 LEU HD1 . 15565 3 41 . 1 1 8 8 LEU HD12 H 1 0.987 0.01 . 2 . . . . 85 LEU HD1 . 15565 3 42 . 1 1 8 8 LEU HD13 H 1 0.987 0.01 . 2 . . . . 85 LEU HD1 . 15565 3 43 . 1 1 8 8 LEU HD21 H 1 0.912 0.01 . 2 . . . . 85 LEU HD2 . 15565 3 44 . 1 1 8 8 LEU HD22 H 1 0.912 0.01 . 2 . . . . 85 LEU HD2 . 15565 3 45 . 1 1 8 8 LEU HD23 H 1 0.912 0.01 . 2 . . . . 85 LEU HD2 . 15565 3 46 . 1 1 8 8 LEU HG H 1 1.679 0.01 . 1 . . . . 85 LEU HG . 15565 3 47 . 1 1 9 9 GLU H H 1 8.468 0.01 . 1 . . . . 86 GLU H . 15565 3 48 . 1 1 9 9 GLU HA H 1 3.951 0.01 . 1 . . . . 86 GLU HA . 15565 3 49 . 1 1 9 9 GLU HB2 H 1 2.136 0.01 . 2 . . . . 86 GLU HB2 . 15565 3 50 . 1 1 9 9 GLU HB3 H 1 2.066 0.01 . 2 . . . . 86 GLU HB3 . 15565 3 51 . 1 1 9 9 GLU HG2 H 1 2.313 0.01 . 2 . . . . 86 GLU HG2 . 15565 3 52 . 1 1 9 9 GLU HG3 H 1 2.372 0.01 . 2 . . . . 86 GLU HG3 . 15565 3 53 . 1 1 10 10 GLU H H 1 8.157 0.01 . 1 . . . . 87 GLU H . 15565 3 54 . 1 1 10 10 GLU HA H 1 4.105 0.01 . 1 . . . . 87 GLU HA . 15565 3 55 . 1 1 10 10 GLU HB3 H 1 2.125 0.01 . 2 . . . . 87 GLU HB3 . 15565 3 56 . 1 1 10 10 GLU HG2 H 1 2.302 0.01 . 2 . . . . 87 GLU HG2 . 15565 3 57 . 1 1 10 10 GLU HG3 H 1 2.354 0.01 . 2 . . . . 87 GLU HG3 . 15565 3 58 . 1 1 11 11 TYR H H 1 8.125 0.01 . 1 . . . . 88 TYR H . 15565 3 59 . 1 1 11 11 TYR HA H 1 4.306 0.01 . 1 . . . . 88 TYR HA . 15565 3 60 . 1 1 11 11 TYR HB2 H 1 3.213 0.01 . 2 . . . . 88 TYR HB2 . 15565 3 61 . 1 1 11 11 TYR HD1 H 1 7.031 0.01 . 3 . . . . 88 TYR HD . 15565 3 62 . 1 1 11 11 TYR HD2 H 1 7.031 0.01 . 3 . . . . 88 TYR HD . 15565 3 63 . 1 1 11 11 TYR HE1 H 1 6.760 0.01 . 3 . . . . 88 TYR HE . 15565 3 64 . 1 1 11 11 TYR HE2 H 1 6.760 0.01 . 3 . . . . 88 TYR HE . 15565 3 65 . 1 1 12 12 LEU H H 1 8.714 0.01 . 1 . . . . 89 LEU H . 15565 3 66 . 1 1 12 12 LEU HA H 1 3.839 0.01 . 1 . . . . 89 LEU HA . 15565 3 67 . 1 1 12 12 LEU HB2 H 1 1.871 0.01 . 2 . . . . 89 LEU HB2 . 15565 3 68 . 1 1 12 12 LEU HD11 H 1 0.888 0.01 . 2 . . . . 89 LEU HD1 . 15565 3 69 . 1 1 12 12 LEU HD12 H 1 0.888 0.01 . 2 . . . . 89 LEU HD1 . 15565 3 70 . 1 1 12 12 LEU HD13 H 1 0.888 0.01 . 2 . . . . 89 LEU HD1 . 15565 3 71 . 1 1 12 12 LEU HG H 1 1.414 0.01 . 1 . . . . 89 LEU HG . 15565 3 72 . 1 1 13 13 ALA H H 1 8.130 0.01 . 1 . . . . 90 ALA H . 15565 3 73 . 1 1 13 13 ALA HA H 1 4.152 0.01 . 1 . . . . 90 ALA HA . 15565 3 74 . 1 1 13 13 ALA HB1 H 1 1.493 0.01 . 1 . . . . 90 ALA HB . 15565 3 75 . 1 1 13 13 ALA HB2 H 1 1.493 0.01 . 1 . . . . 90 ALA HB . 15565 3 76 . 1 1 13 13 ALA HB3 H 1 1.493 0.01 . 1 . . . . 90 ALA HB . 15565 3 77 . 1 1 14 14 SER H H 1 7.949 0.01 . 1 . . . . 91 SER H . 15565 3 78 . 1 1 14 14 SER HA H 1 4.236 0.01 . 1 . . . . 91 SER HA . 15565 3 79 . 1 1 14 14 SER HB2 H 1 3.992 0.01 . 2 . . . . 91 SER HB2 . 15565 3 80 . 1 1 14 14 SER HB3 H 1 3.992 0.01 . 2 . . . . 91 SER HB3 . 15565 3 81 . 1 1 15 15 LEU H H 1 7.574 0.01 . 1 . . . . 92 LEU H . 15565 3 82 . 1 1 15 15 LEU HA H 1 4.100 0.01 . 1 . . . . 92 LEU HA . 15565 3 83 . 1 1 15 15 LEU HB3 H 1 1.653 0.01 . 2 . . . . 92 LEU HB3 . 15565 3 84 . 1 1 15 15 LEU HD21 H 1 0.708 0.01 . 2 . . . . 92 LEU HD2 . 15565 3 85 . 1 1 15 15 LEU HD22 H 1 0.708 0.01 . 2 . . . . 92 LEU HD2 . 15565 3 86 . 1 1 15 15 LEU HD23 H 1 0.708 0.01 . 2 . . . . 92 LEU HD2 . 15565 3 87 . 1 1 15 15 LEU HG H 1 1.463 0.01 . 1 . . . . 92 LEU HG . 15565 3 88 . 1 1 16 16 GLY H H 1 8.002 0.01 . 1 . . . . 93 GLY H . 15565 3 89 . 1 1 16 16 GLY HA3 H 1 3.911 0.01 . 2 . . . . 93 GLY HA3 . 15565 3 90 . 1 1 17 17 ARG H H 1 7.788 0.01 . 1 . . . . 94 ARG H . 15565 3 91 . 1 1 17 17 ARG HA H 1 4.255 0.01 . 1 . . . . 94 ARG HA . 15565 3 92 . 1 1 17 17 ARG HB2 H 1 1.878 0.01 . 2 . . . . 94 ARG HB2 . 15565 3 93 . 1 1 17 17 ARG HB3 H 1 1.795 0.01 . 2 . . . . 94 ARG HB3 . 15565 3 94 . 1 1 17 17 ARG HD2 H 1 3.192 0.01 . 2 . . . . 94 ARG HD2 . 15565 3 95 . 1 1 17 17 ARG HD3 H 1 3.192 0.01 . 2 . . . . 94 ARG HD3 . 15565 3 96 . 1 1 17 17 ARG HG2 H 1 1.608 0.01 . 2 . . . . 94 ARG HG2 . 15565 3 97 . 1 1 17 17 ARG HG3 H 1 1.688 0.01 . 2 . . . . 94 ARG HG3 . 15565 3 98 . 1 1 18 18 LYS H H 1 8.050 0.01 . 1 . . . . 95 LYS H . 15565 3 99 . 1 1 18 18 LYS HA H 1 4.223 0.01 . 1 . . . . 95 LYS HA . 15565 3 100 . 1 1 18 18 LYS HB2 H 1 1.763 0.01 . 2 . . . . 95 LYS HB2 . 15565 3 101 . 1 1 18 18 LYS HB3 H 1 1.650 0.01 . 2 . . . . 95 LYS HB3 . 15565 3 102 . 1 1 18 18 LYS HD2 H 1 1.472 0.01 . 2 . . . . 95 LYS HD2 . 15565 3 103 . 1 1 18 18 LYS HD3 H 1 1.472 0.01 . 2 . . . . 95 LYS HD3 . 15565 3 104 . 1 1 18 18 LYS HE2 H 1 2.912 0.01 . 2 . . . . 95 LYS HE2 . 15565 3 105 . 1 1 18 18 LYS HE3 H 1 2.912 0.01 . 2 . . . . 95 LYS HE3 . 15565 3 106 . 1 1 18 18 LYS HG2 H 1 1.355 0.01 . 2 . . . . 95 LYS HG2 . 15565 3 107 . 1 1 18 18 LYS HG3 H 1 1.355 0.01 . 2 . . . . 95 LYS HG3 . 15565 3 108 . 1 1 19 19 HIS H H 1 8.252 0.01 . 1 . . . . 96 HIS H . 15565 3 109 . 1 1 19 19 HIS HA H 1 4.617 0.01 . 1 . . . . 96 HIS HA . 15565 3 110 . 1 1 19 19 HIS HB2 H 1 3.216 0.01 . 2 . . . . 96 HIS HB2 . 15565 3 111 . 1 1 19 19 HIS HB3 H 1 3.127 0.01 . 2 . . . . 96 HIS HB3 . 15565 3 112 . 1 1 19 19 HIS HD2 H 1 7.155 0.01 . 1 . . . . 96 HIS HD2 . 15565 3 113 . 1 1 21 21 ALA H H 1 8.312 0.01 . 1 . . . . 98 ALA H . 15565 3 114 . 1 1 21 21 ALA HA H 1 4.354 0.01 . 1 . . . . 98 ALA HA . 15565 3 115 . 1 1 21 21 ALA HB1 H 1 1.403 0.01 . 1 . . . . 98 ALA HB . 15565 3 116 . 1 1 21 21 ALA HB2 H 1 1.403 0.01 . 1 . . . . 98 ALA HB . 15565 3 117 . 1 1 21 21 ALA HB3 H 1 1.403 0.01 . 1 . . . . 98 ALA HB . 15565 3 118 . 1 1 22 22 VAL H H 1 8.082 0.01 . 1 . . . . 99 VAL H . 15565 3 119 . 1 1 22 22 VAL HA H 1 4.121 0.01 . 1 . . . . 99 VAL HA . 15565 3 120 . 1 1 22 22 VAL HB H 1 2.107 0.01 . 1 . . . . 99 VAL HB . 15565 3 121 . 1 1 22 22 VAL HG11 H 1 0.952 0.01 . 2 . . . . 99 VAL HG1 . 15565 3 122 . 1 1 22 22 VAL HG12 H 1 0.952 0.01 . 2 . . . . 99 VAL HG1 . 15565 3 123 . 1 1 22 22 VAL HG13 H 1 0.952 0.01 . 2 . . . . 99 VAL HG1 . 15565 3 124 . 1 1 22 22 VAL HG21 H 1 0.952 0.01 . 2 . . . . 99 VAL HG2 . 15565 3 125 . 1 1 22 22 VAL HG22 H 1 0.952 0.01 . 2 . . . . 99 VAL HG2 . 15565 3 126 . 1 1 22 22 VAL HG23 H 1 0.952 0.01 . 2 . . . . 99 VAL HG2 . 15565 3 stop_ save_