data_6068 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6068 _Entry.Title ; Solution structure of porcine peptide YY (pPYY) in solution and bound to DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-01-08 _Entry.Accession_date 2004-01-08 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 O. Zerbe . . . 6068 2 M. Lerch . . . 6068 3 M. Mayrhofer . . . 6068 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6068 coupling_constants 2 6068 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 499 6068 '15N chemical shifts' 31 6068 'coupling constants' 62 6068 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 . . 2008-07-17 . update BMRB 'Updating non-standard residue' 6068 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6068 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15178255 _Citation.Full_citation . _Citation.Title ; Structural Similarities of micelle-bound peptide YY (PYY) and neuropeptide Y (NPY) are related to their affinity profiles at the Y receptors. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 339 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 1153 _Citation.Page_last 1168 _Citation.Year 2004 _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 M. Lerch . . . 6068 1 2 M. Mayrhofer . . . 6068 1 3 O. Zerbe . . . 6068 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID alpha-helical 6068 1 'micelle-bound form' 6068 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_pPYY _Assembly.Sf_category assembly _Assembly.Sf_framecode system_pPYY _Assembly.Entry_ID 6068 _Assembly.ID 1 _Assembly.Name 'Peptide YY' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6068 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'Peptide YY' 1 $pPYY . . . native . . . . . 6068 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 1RUU . . . . . . 6068 1 yes PDB 1RU5 . . . . . . 6068 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Peptide YY' system 6068 1 'Peptide YY' abbreviation 6068 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pPYY _Entity.Sf_category entity _Entity.Sf_framecode pPYY _Entity.Entry_ID 6068 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Peptide YY' _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 ; YPAKPEAPGEDASPEELSRY YASLRHYLNLVTRQRYX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 4842 . PYY . . . . . 97.22 36 100.00 100.00 3.46e-15 . . . . 6068 1 2 no PDB 1QBF . "Nmr Solution Structure Of Porcine Peptide Yy" . . . . . 97.22 37 100.00 100.00 4.12e-15 . . . . 6068 1 3 no PDB 1RU5 . "Solution Structure Of Porcine Peptide Yy (Ppyy)" . . . . . 97.22 37 100.00 100.00 4.12e-15 . . . . 6068 1 4 no PDB 1RUU . "Solution Structure Of Porcine Peptide Yy (Ppyy) Bound To Dpc Micelles" . . . . . 97.22 37 100.00 100.00 4.12e-15 . . . . 6068 1 5 no PDB 2OON . "Structure Of Ala14-Pyy In Aqueous Solution" . . . . . 97.22 37 97.14 97.14 3.44e-14 . . . . 6068 1 6 no PDB 2OOP . "Structure Of Tyr7-Pyy In Solution" . . . . . 97.22 37 97.14 97.14 3.74e-14 . . . . 6068 1 7 no PDB 2RLK . "Refined Solution Structure Of Porcine Peptide Yy (Pyy)" . . . . . 97.22 37 100.00 100.00 4.12e-15 . . . . 6068 1 8 no DBJ BAE20675 . "unnamed protein product [Mus musculus]" . . . . . 97.22 98 100.00 100.00 3.75e-15 . . . . 6068 1 9 no DBJ BAE46747 . "peptide YY [Rattus norvegicus]" . . . . . 97.22 98 100.00 100.00 3.63e-15 . . . . 6068 1 10 no GB AAA41222 . "peptide YY precursor [Rattus sp.]" . . . . . 97.22 98 100.00 100.00 3.63e-15 . . . . 6068 1 11 no GB AAB19752 . "peptide-YY [Rattus sp.]" . . . . . 97.22 98 100.00 100.00 3.63e-15 . . . . 6068 1 12 no GB AAG42908 . "peptide tyrosine tyrosine PYY [Mus musculus]" . . . . . 97.22 93 100.00 100.00 2.87e-15 . . . . 6068 1 13 no GB AAH10821 . "Peptide YY [Mus musculus]" . . . . . 97.22 98 100.00 100.00 3.75e-15 . . . . 6068 1 14 no GB AEY83942 . "peptide YY precursor [Sus scrofa]" . . . . . 97.22 97 100.00 100.00 5.00e-15 . . . . 6068 1 15 no PRF 1407279A . "peptide PYY" . . . . . 97.22 36 100.00 100.00 4.07e-15 . . . . 6068 1 16 no REF NP_001029252 . "peptide YY precursor [Rattus norvegicus]" . . . . . 97.22 98 100.00 100.00 3.63e-15 . . . . 6068 1 17 no REF NP_001243457 . "peptide YY precursor [Sus scrofa]" . . . . . 97.22 97 100.00 100.00 5.00e-15 . . . . 6068 1 18 no REF NP_663410 . "peptide YY precursor [Mus musculus]" . . . . . 97.22 98 100.00 100.00 3.75e-15 . . . . 6068 1 19 no REF XP_001113958 . "PREDICTED: peptide YY isoform 2 [Macaca mulatta]" . . . . . 97.22 97 97.14 97.14 2.49e-14 . . . . 6068 1 20 no REF XP_001491077 . "PREDICTED: peptide YY [Equus caballus]" . . . . . 97.22 90 97.14 97.14 4.90e-14 . . . . 6068 1 21 no SP P10631 . "RecName: Full=Peptide YY; Short=PYY; AltName: Full=Peptide tyrosine tyrosine; Contains: RecName: Full=Peptide YY(3-36); AltName" . . . . . 97.22 98 100.00 100.00 3.63e-15 . . . . 6068 1 22 no SP P68004 . "RecName: Full=Peptide YY; Short=PYY; AltName: Full=Peptide tyrosine tyrosine; Contains: RecName: Full=Peptide YY(3-36) [Canis l" . . . . . 97.22 36 100.00 100.00 4.07e-15 . . . . 6068 1 23 no SP P68005 . "RecName: Full=Peptide YY; Short=PYY; AltName: Full=Peptide tyrosine tyrosine; Contains: RecName: Full=Peptide YY(3-36); AltName" . . . . . 97.22 36 100.00 100.00 4.07e-15 . . . . 6068 1 24 no SP Q9EPS2 . "RecName: Full=Peptide YY; Short=PYY; AltName: Full=Peptide tyrosine tyrosine; Contains: RecName: Full=Peptide YY(3-36); AltName" . . . . . 97.22 98 100.00 100.00 3.75e-15 . . . . 6068 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Peptide YY' common 6068 1 'Peptide YY' abbreviation 6068 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 . TYR . 6068 1 2 . PRO . 6068 1 3 . ALA . 6068 1 4 . LYS . 6068 1 5 . PRO . 6068 1 6 . GLU . 6068 1 7 . ALA . 6068 1 8 . PRO . 6068 1 9 . GLY . 6068 1 10 . GLU . 6068 1 11 . ASP . 6068 1 12 . ALA . 6068 1 13 . SER . 6068 1 14 . PRO . 6068 1 15 . GLU . 6068 1 16 . GLU . 6068 1 17 . LEU . 6068 1 18 . SER . 6068 1 19 . ARG . 6068 1 20 . TYR . 6068 1 21 . TYR . 6068 1 22 . ALA . 6068 1 23 . SER . 6068 1 24 . LEU . 6068 1 25 . ARG . 6068 1 26 . HIS . 6068 1 27 . TYR . 6068 1 28 . LEU . 6068 1 29 . ASN . 6068 1 30 . LEU . 6068 1 31 . VAL . 6068 1 32 . THR . 6068 1 33 . ARG . 6068 1 34 . GLN . 6068 1 35 . ARG . 6068 1 36 . TYR . 6068 1 37 . NH2 . 6068 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 . TYR 1 1 6068 1 . PRO 2 2 6068 1 . ALA 3 3 6068 1 . LYS 4 4 6068 1 . PRO 5 5 6068 1 . GLU 6 6 6068 1 . ALA 7 7 6068 1 . PRO 8 8 6068 1 . GLY 9 9 6068 1 . GLU 10 10 6068 1 . ASP 11 11 6068 1 . ALA 12 12 6068 1 . SER 13 13 6068 1 . PRO 14 14 6068 1 . GLU 15 15 6068 1 . GLU 16 16 6068 1 . LEU 17 17 6068 1 . SER 18 18 6068 1 . ARG 19 19 6068 1 . TYR 20 20 6068 1 . TYR 21 21 6068 1 . ALA 22 22 6068 1 . SER 23 23 6068 1 . LEU 24 24 6068 1 . ARG 25 25 6068 1 . HIS 26 26 6068 1 . TYR 27 27 6068 1 . LEU 28 28 6068 1 . ASN 29 29 6068 1 . LEU 30 30 6068 1 . VAL 31 31 6068 1 . THR 32 32 6068 1 . ARG 33 33 6068 1 . GLN 34 34 6068 1 . ARG 35 35 6068 1 . TYR 36 36 6068 1 . NH2 37 37 6068 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 6068 _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 $pPYY . 9823 organism . 'Sus scrofa' Pig . . Eukaryota Metazoa Sus scrofa . . . . . . . . . . . . . . . . . . . . . 6068 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 6068 _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 $pPYY . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6068 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 6068 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 29 14:48:08 2011 ; _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID N SMILES ACDLabs 10.04 6068 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 6068 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 6068 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 6068 NH2 [NH2] SMILES CACTVS 3.341 6068 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6068 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 6068 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 6068 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6068 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N . N . . N . . N 0 . . . . no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 6068 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 6068 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 6068 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 . 6068 NH2 2 . SING N HN2 no N 2 . 6068 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6068 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptide YY' . . . 1 $pPYY . . 2 . . mM . . . . 6068 1 2 H2O . . . . . . . 90 . . % . . . . 6068 1 3 D2O . . . . . . . 10 . . % . . . . 6068 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6068 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptide YY' . . . 1 $pPYY . . 2 . . mM . . . . 6068 2 2 D2O . . . . . . . 99 . . % . . . . 6068 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6068 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptide YY' [U-15N] . . 1 $pPYY . . 1 . . mM . . . . 6068 3 2 H2O . . . . . . . 90 . . % . . . . 6068 3 3 D2O . . . . . . . 10 . . % . . . . 6068 3 stop_ save_ save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 6068 _Sample.ID 4 _Sample.Type micelles _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptide YY' . . . 1 $pPYY . . 2 . . mM . . . . 6068 4 2 d38-DPC . . . . . . . 300 . . mM . . . . 6068 4 3 H2O . . . . . . . 90 . . % . . . . 6068 4 4 D2O . . . . . . . 10 . . % . . . . 6068 4 stop_ save_ save_sample_5 _Sample.Sf_category sample _Sample.Sf_framecode sample_5 _Sample.Entry_ID 6068 _Sample.ID 5 _Sample.Type micelles _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptide YY' . . . 1 $pPYY . . 2 . . mM . . . . 6068 5 2 d38-DPC . . . . . . . 300 . . mM . . . . 6068 5 3 D2O . . . . . . . 99 . . % . . . . 6068 5 stop_ save_ save_sample_6 _Sample.Sf_category sample _Sample.Sf_framecode sample_6 _Sample.Entry_ID 6068 _Sample.ID 6 _Sample.Type micelles _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Peptide YY' [U-15N] . . 1 $pPYY . . 1 . . mM . . . . 6068 6 2 d38-DPC . . . . . . . 300 . . mM . . . . 6068 6 3 H2O . . . . . . . 90 . . % . . . . 6068 6 4 D2O . . . . . . . 10 . . % . . . . 6068 6 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6068 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 4.2 . n/a 6068 1 temperature 301 . K 6068 1 pressure 1 . atm 6068 1 stop_ save_ save_sample_cond_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_2 _Sample_condition_list.Entry_ID 6068 _Sample_condition_list.ID 2 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.5 . n/a 6068 2 temperature 310 . K 6068 2 pressure 1 . atm 6068 2 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6068 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.0 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6068 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 6068 _Software.ID 2 _Software.Name XEASY _Software.Version 2.51 _Software.Details 'Bartels et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6068 2 stop_ save_ save_DYANA _Software.Sf_category software _Software.Sf_framecode DYANA _Software.Entry_ID 6068 _Software.ID 3 _Software.Name DYANA _Software.Version 1.5 _Software.Details 'Guentert et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6068 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6068 _Software.ID 4 _Software.Name AMBER _Software.Version 6 _Software.Details 'Kollman et al.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6068 4 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 6068 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 6068 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 6068 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6068 _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 DRX . 500 . . . 6068 1 2 spectrometer_2 Bruker DRX . 600 . . . 6068 1 3 spectrometer_3 Bruker AVANCE . 700 . . . 6068 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 6068 _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 NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6068 1 2 15N{1H}-NOE . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6068 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6068 _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 HDO protons . . . . ppm 4.72 . . 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6068 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6068 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6068 1 . . 2 $sample_2 . 6068 1 . . 3 $sample_3 . 6068 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 TYR HB3 H 1 3.16 . . . . . . . . . . . 6068 1 2 . 1 1 1 1 TYR HD1 H 1 7.18 . . . . . . . . . . . 6068 1 3 . 1 1 1 1 TYR HD2 H 1 7.18 . . . . . . . . . . . 6068 1 4 . 1 1 1 1 TYR HE1 H 1 6.84 . . . . . . . . . . . 6068 1 5 . 1 1 1 1 TYR HE2 H 1 6.84 . . . . . . . . . . . 6068 1 6 . 1 1 1 1 TYR HA H 1 4.43 . . . . . . . . . . . 6068 1 7 . 1 1 1 1 TYR HB2 H 1 2.98 . . . . . . . . . . . 6068 1 8 . 1 1 2 2 PRO HB3 H 1 2.31 . . . . . . . . . . . 6068 1 9 . 1 1 2 2 PRO HG2 H 1 1.90 . . . . . . . . . . . 6068 1 10 . 1 1 2 2 PRO HG3 H 1 1.90 . . . . . . . . . . . 6068 1 11 . 1 1 2 2 PRO HD2 H 1 3.20 . . . . . . . . . . . 6068 1 12 . 1 1 2 2 PRO HD3 H 1 3.65 . . . . . . . . . . . 6068 1 13 . 1 1 2 2 PRO HA H 1 4.48 . . . . . . . . . . . 6068 1 14 . 1 1 2 2 PRO HB2 H 1 1.95 . . . . . . . . . . . 6068 1 15 . 1 1 3 3 ALA H H 1 8.40 . . . . . . . . . . . 6068 1 16 . 1 1 3 3 ALA N N 15 122.5 . . . . . . . . . . . 6068 1 17 . 1 1 3 3 ALA HA H 1 4.32 . . . . . . . . . . . 6068 1 18 . 1 1 3 3 ALA HB1 H 1 1.33 . . . . . . . . . . . 6068 1 19 . 1 1 3 3 ALA HB2 H 1 1.33 . . . . . . . . . . . 6068 1 20 . 1 1 3 3 ALA HB3 H 1 1.33 . . . . . . . . . . . 6068 1 21 . 1 1 4 4 LYS H H 1 8.28 . . . . . . . . . . . 6068 1 22 . 1 1 4 4 LYS N N 15 121.3 . . . . . . . . . . . 6068 1 23 . 1 1 4 4 LYS HB3 H 1 0.98 . . . . . . . . . . . 6068 1 24 . 1 1 4 4 LYS HG2 H 1 1.23 . . . . . . . . . . . 6068 1 25 . 1 1 4 4 LYS HG3 H 1 1.23 . . . . . . . . . . . 6068 1 26 . 1 1 4 4 LYS HD2 H 1 1.39 . . . . . . . . . . . 6068 1 27 . 1 1 4 4 LYS HD3 H 1 1.57 . . . . . . . . . . . 6068 1 28 . 1 1 4 4 LYS HE2 H 1 2.90 . . . . . . . . . . . 6068 1 29 . 1 1 4 4 LYS HE3 H 1 2.90 . . . . . . . . . . . 6068 1 30 . 1 1 4 4 LYS HA H 1 3.59 . . . . . . . . . . . 6068 1 31 . 1 1 4 4 LYS HB2 H 1 0.98 . . . . . . . . . . . 6068 1 32 . 1 1 5 5 PRO HB3 H 1 2.27 . . . . . . . . . . . 6068 1 33 . 1 1 5 5 PRO HG2 H 1 1.76 . . . . . . . . . . . 6068 1 34 . 1 1 5 5 PRO HG3 H 1 1.76 . . . . . . . . . . . 6068 1 35 . 1 1 5 5 PRO HD2 H 1 3.12 . . . . . . . . . . . 6068 1 36 . 1 1 5 5 PRO HD3 H 1 3.46 . . . . . . . . . . . 6068 1 37 . 1 1 5 5 PRO HA H 1 4.34 . . . . . . . . . . . 6068 1 38 . 1 1 5 5 PRO HB2 H 1 1.87 . . . . . . . . . . . 6068 1 39 . 1 1 6 6 GLU H H 1 8.48 . . . . . . . . . . . 6068 1 40 . 1 1 6 6 GLU N N 15 120.3 . . . . . . . . . . . 6068 1 41 . 1 1 6 6 GLU HB3 H 1 1.91 . . . . . . . . . . . 6068 1 42 . 1 1 6 6 GLU HG2 H 1 2.30 . . . . . . . . . . . 6068 1 43 . 1 1 6 6 GLU HG3 H 1 2.30 . . . . . . . . . . . 6068 1 44 . 1 1 6 6 GLU HA H 1 4.20 . . . . . . . . . . . 6068 1 45 . 1 1 6 6 GLU HB2 H 1 1.84 . . . . . . . . . . . 6068 1 46 . 1 1 7 7 ALA H H 1 8.32 . . . . . . . . . . . 6068 1 47 . 1 1 7 7 ALA N N 15 125.1 . . . . . . . . . . . 6068 1 48 . 1 1 7 7 ALA HA H 1 3.59 . . . . . . . . . . . 6068 1 49 . 1 1 7 7 ALA HB1 H 1 1.09 . . . . . . . . . . . 6068 1 50 . 1 1 7 7 ALA HB2 H 1 1.09 . . . . . . . . . . . 6068 1 51 . 1 1 7 7 ALA HB3 H 1 1.09 . . . . . . . . . . . 6068 1 52 . 1 1 8 8 PRO HB3 H 1 2.06 . . . . . . . . . . . 6068 1 53 . 1 1 8 8 PRO HG2 H 1 1.54 . . . . . . . . . . . 6068 1 54 . 1 1 8 8 PRO HG3 H 1 1.54 . . . . . . . . . . . 6068 1 55 . 1 1 8 8 PRO HD2 H 1 2.74 . . . . . . . . . . . 6068 1 56 . 1 1 8 8 PRO HD3 H 1 2.82 . . . . . . . . . . . 6068 1 57 . 1 1 8 8 PRO HA H 1 4.30 . . . . . . . . . . . 6068 1 58 . 1 1 8 8 PRO HB2 H 1 1.74 . . . . . . . . . . . 6068 1 59 . 1 1 9 9 GLY H H 1 8.26 . . . . . . . . . . . 6068 1 60 . 1 1 9 9 GLY N N 15 105.5 . . . . . . . . . . . 6068 1 61 . 1 1 9 9 GLY HA2 H 1 3.83 . . . . . . . . . . . 6068 1 62 . 1 1 9 9 GLY HA3 H 1 4.00 . . . . . . . . . . . 6068 1 63 . 1 1 10 10 GLU H H 1 8.42 . . . . . . . . . . . 6068 1 64 . 1 1 10 10 GLU N N 15 116.4 . . . . . . . . . . . 6068 1 65 . 1 1 10 10 GLU HB3 H 1 1.99 . . . . . . . . . . . 6068 1 66 . 1 1 10 10 GLU HG2 H 1 2.34 . . . . . . . . . . . 6068 1 67 . 1 1 10 10 GLU HG3 H 1 2.34 . . . . . . . . . . . 6068 1 68 . 1 1 10 10 GLU HA H 1 4.05 . . . . . . . . . . . 6068 1 69 . 1 1 10 10 GLU HB2 H 1 1.99 . . . . . . . . . . . 6068 1 70 . 1 1 11 11 ASP H H 1 8.52 . . . . . . . . . . . 6068 1 71 . 1 1 11 11 ASP N N 15 115.4 . . . . . . . . . . . 6068 1 72 . 1 1 11 11 ASP HB3 H 1 2.73 . . . . . . . . . . . 6068 1 73 . 1 1 11 11 ASP HA H 1 4.61 . . . . . . . . . . . 6068 1 74 . 1 1 11 11 ASP HB2 H 1 2.73 . . . . . . . . . . . 6068 1 75 . 1 1 12 12 ALA H H 1 7.33 . . . . . . . . . . . 6068 1 76 . 1 1 12 12 ALA N N 15 120.5 . . . . . . . . . . . 6068 1 77 . 1 1 12 12 ALA HA H 1 4.21 . . . . . . . . . . . 6068 1 78 . 1 1 12 12 ALA HB1 H 1 1.31 . . . . . . . . . . . 6068 1 79 . 1 1 12 12 ALA HB2 H 1 1.31 . . . . . . . . . . . 6068 1 80 . 1 1 12 12 ALA HB3 H 1 1.31 . . . . . . . . . . . 6068 1 81 . 1 1 13 13 SER H H 1 8.51 . . . . . . . . . . . 6068 1 82 . 1 1 13 13 SER N N 15 116.3 . . . . . . . . . . . 6068 1 83 . 1 1 13 13 SER HB3 H 1 4.37 . . . . . . . . . . . 6068 1 84 . 1 1 13 13 SER HA H 1 4.70 . . . . . . . . . . . 6068 1 85 . 1 1 13 13 SER HB2 H 1 4.02 . . . . . . . . . . . 6068 1 86 . 1 1 14 14 PRO HB3 H 1 1.97 . . . . . . . . . . . 6068 1 87 . 1 1 14 14 PRO HG2 H 1 2.01 . . . . . . . . . . . 6068 1 88 . 1 1 14 14 PRO HG3 H 1 2.19 . . . . . . . . . . . 6068 1 89 . 1 1 14 14 PRO HD2 H 1 3.89 . . . . . . . . . . . 6068 1 90 . 1 1 14 14 PRO HD3 H 1 3.93 . . . . . . . . . . . 6068 1 91 . 1 1 14 14 PRO HA H 1 4.05 . . . . . . . . . . . 6068 1 92 . 1 1 14 14 PRO HB2 H 1 1.97 . . . . . . . . . . . 6068 1 93 . 1 1 15 15 GLU H H 1 8.52 . . . . . . . . . . . 6068 1 94 . 1 1 15 15 GLU N N 15 115.6 . . . . . . . . . . . 6068 1 95 . 1 1 15 15 GLU HB3 H 1 2.07 . . . . . . . . . . . 6068 1 96 . 1 1 15 15 GLU HG2 H 1 2.31 . . . . . . . . . . . 6068 1 97 . 1 1 15 15 GLU HG3 H 1 2.38 . . . . . . . . . . . 6068 1 98 . 1 1 15 15 GLU HA H 1 4.10 . . . . . . . . . . . 6068 1 99 . 1 1 15 15 GLU HB2 H 1 1.93 . . . . . . . . . . . 6068 1 100 . 1 1 16 16 GLU H H 1 7.86 . . . . . . . . . . . 6068 1 101 . 1 1 16 16 GLU N N 15 119.2 . . . . . . . . . . . 6068 1 102 . 1 1 16 16 GLU HB3 H 1 2.27 . . . . . . . . . . . 6068 1 103 . 1 1 16 16 GLU HG2 H 1 2.36 . . . . . . . . . . . 6068 1 104 . 1 1 16 16 GLU HG3 H 1 2.36 . . . . . . . . . . . 6068 1 105 . 1 1 16 16 GLU HA H 1 3.95 . . . . . . . . . . . 6068 1 106 . 1 1 16 16 GLU HB2 H 1 1.96 . . . . . . . . . . . 6068 1 107 . 1 1 17 17 LEU H H 1 8.40 . . . . . . . . . . . 6068 1 108 . 1 1 17 17 LEU N N 15 119.1 . . . . . . . . . . . 6068 1 109 . 1 1 17 17 LEU HB3 H 1 1.82 . . . . . . . . . . . 6068 1 110 . 1 1 17 17 LEU HD11 H 1 0.80 . . . . . . . . . . . 6068 1 111 . 1 1 17 17 LEU HD12 H 1 0.80 . . . . . . . . . . . 6068 1 112 . 1 1 17 17 LEU HD13 H 1 0.80 . . . . . . . . . . . 6068 1 113 . 1 1 17 17 LEU HD21 H 1 0.84 . . . . . . . . . . . 6068 1 114 . 1 1 17 17 LEU HD22 H 1 0.84 . . . . . . . . . . . 6068 1 115 . 1 1 17 17 LEU HD23 H 1 0.84 . . . . . . . . . . . 6068 1 116 . 1 1 17 17 LEU HA H 1 3.96 . . . . . . . . . . . 6068 1 117 . 1 1 17 17 LEU HB2 H 1 1.54 . . . . . . . . . . . 6068 1 118 . 1 1 18 18 SER H H 1 8.32 . . . . . . . . . . . 6068 1 119 . 1 1 18 18 SER N N 15 112.1 . . . . . . . . . . . 6068 1 120 . 1 1 18 18 SER HB3 H 1 4.25 . . . . . . . . . . . 6068 1 121 . 1 1 18 18 SER HA H 1 4.01 . . . . . . . . . . . 6068 1 122 . 1 1 18 18 SER HB2 H 1 4.25 . . . . . . . . . . . 6068 1 123 . 1 1 19 19 ARG H H 1 7.92 . . . . . . . . . . . 6068 1 124 . 1 1 19 19 ARG N N 15 119.5 . . . . . . . . . . . 6068 1 125 . 1 1 19 19 ARG HB3 H 1 1.92 . . . . . . . . . . . 6068 1 126 . 1 1 19 19 ARG HG2 H 1 1.59 . . . . . . . . . . . 6068 1 127 . 1 1 19 19 ARG HG3 H 1 1.59 . . . . . . . . . . . 6068 1 128 . 1 1 19 19 ARG HD2 H 1 3.15 . . . . . . . . . . . 6068 1 129 . 1 1 19 19 ARG HD3 H 1 3.22 . . . . . . . . . . . 6068 1 130 . 1 1 19 19 ARG HE H 1 7.39 . . . . . . . . . . . 6068 1 131 . 1 1 19 19 ARG HA H 1 4.11 . . . . . . . . . . . 6068 1 132 . 1 1 19 19 ARG HB2 H 1 1.83 . . . . . . . . . . . 6068 1 133 . 1 1 20 20 TYR H H 1 8.03 . . . . . . . . . . . 6068 1 134 . 1 1 20 20 TYR N N 15 119.8 . . . . . . . . . . . 6068 1 135 . 1 1 20 20 TYR HB3 H 1 3.14 . . . . . . . . . . . 6068 1 136 . 1 1 20 20 TYR HD1 H 1 6.65 . . . . . . . . . . . 6068 1 137 . 1 1 20 20 TYR HD2 H 1 6.65 . . . . . . . . . . . 6068 1 138 . 1 1 20 20 TYR HE1 H 1 6.47 . . . . . . . . . . . 6068 1 139 . 1 1 20 20 TYR HE2 H 1 6.47 . . . . . . . . . . . 6068 1 140 . 1 1 20 20 TYR HA H 1 4.34 . . . . . . . . . . . 6068 1 141 . 1 1 20 20 TYR HB2 H 1 2.96 . . . . . . . . . . . 6068 1 142 . 1 1 21 21 TYR H H 1 8.65 . . . . . . . . . . . 6068 1 143 . 1 1 21 21 TYR N N 15 116.9 . . . . . . . . . . . 6068 1 144 . 1 1 21 21 TYR HB3 H 1 3.07 . . . . . . . . . . . 6068 1 145 . 1 1 21 21 TYR HD1 H 1 7.08 . . . . . . . . . . . 6068 1 146 . 1 1 21 21 TYR HD2 H 1 7.08 . . . . . . . . . . . 6068 1 147 . 1 1 21 21 TYR HE1 H 1 6.82 . . . . . . . . . . . 6068 1 148 . 1 1 21 21 TYR HE2 H 1 6.82 . . . . . . . . . . . 6068 1 149 . 1 1 21 21 TYR HA H 1 3.95 . . . . . . . . . . . 6068 1 150 . 1 1 21 21 TYR HB2 H 1 2.94 . . . . . . . . . . . 6068 1 151 . 1 1 22 22 ALA H H 1 7.97 . . . . . . . . . . . 6068 1 152 . 1 1 22 22 ALA N N 15 119.5 . . . . . . . . . . . 6068 1 153 . 1 1 22 22 ALA HA H 1 4.11 . . . . . . . . . . . 6068 1 154 . 1 1 22 22 ALA HB1 H 1 1.51 . . . . . . . . . . . 6068 1 155 . 1 1 22 22 ALA HB2 H 1 1.51 . . . . . . . . . . . 6068 1 156 . 1 1 22 22 ALA HB3 H 1 1.51 . . . . . . . . . . . 6068 1 157 . 1 1 23 23 SER H H 1 8.17 . . . . . . . . . . . 6068 1 158 . 1 1 23 23 SER N N 15 114.4 . . . . . . . . . . . 6068 1 159 . 1 1 23 23 SER HB3 H 1 4.04 . . . . . . . . . . . 6068 1 160 . 1 1 23 23 SER HA H 1 4.29 . . . . . . . . . . . 6068 1 161 . 1 1 23 23 SER HB2 H 1 3.94 . . . . . . . . . . . 6068 1 162 . 1 1 24 24 LEU H H 1 8.65 . . . . . . . . . . . 6068 1 163 . 1 1 24 24 LEU N N 15 122.9 . . . . . . . . . . . 6068 1 164 . 1 1 24 24 LEU HB3 H 1 1.61 . . . . . . . . . . . 6068 1 165 . 1 1 24 24 LEU HD11 H 1 0.82 . . . . . . . . . . . 6068 1 166 . 1 1 24 24 LEU HD12 H 1 0.82 . . . . . . . . . . . 6068 1 167 . 1 1 24 24 LEU HD13 H 1 0.82 . . . . . . . . . . . 6068 1 168 . 1 1 24 24 LEU HD21 H 1 0.82 . . . . . . . . . . . 6068 1 169 . 1 1 24 24 LEU HD22 H 1 0.82 . . . . . . . . . . . 6068 1 170 . 1 1 24 24 LEU HD23 H 1 0.82 . . . . . . . . . . . 6068 1 171 . 1 1 24 24 LEU HG H 1 1.13 . . . . . . . . . . . 6068 1 172 . 1 1 24 24 LEU HA H 1 3.99 . . . . . . . . . . . 6068 1 173 . 1 1 24 24 LEU HB2 H 1 1.61 . . . . . . . . . . . 6068 1 174 . 1 1 25 25 ARG H H 1 8.03 . . . . . . . . . . . 6068 1 175 . 1 1 25 25 ARG N N 15 116.4 . . . . . . . . . . . 6068 1 176 . 1 1 25 25 ARG HB3 H 1 1.87 . . . . . . . . . . . 6068 1 177 . 1 1 25 25 ARG HG2 H 1 1.60 . . . . . . . . . . . 6068 1 178 . 1 1 25 25 ARG HG3 H 1 1.72 . . . . . . . . . . . 6068 1 179 . 1 1 25 25 ARG HD2 H 1 3.14 . . . . . . . . . . . 6068 1 180 . 1 1 25 25 ARG HD3 H 1 3.19 . . . . . . . . . . . 6068 1 181 . 1 1 25 25 ARG HE H 1 7.19 . . . . . . . . . . . 6068 1 182 . 1 1 25 25 ARG HA H 1 3.93 . . . . . . . . . . . 6068 1 183 . 1 1 25 25 ARG HB2 H 1 1.87 . . . . . . . . . . . 6068 1 184 . 1 1 26 26 HIS H H 1 7.86 . . . . . . . . . . . 6068 1 185 . 1 1 26 26 HIS N N 15 114.6 . . . . . . . . . . . 6068 1 186 . 1 1 26 26 HIS HB3 H 1 3.36 . . . . . . . . . . . 6068 1 187 . 1 1 26 26 HIS HD2 H 1 7.30 . . . . . . . . . . . 6068 1 188 . 1 1 26 26 HIS HE1 H 1 8.59 . . . . . . . . . . . 6068 1 189 . 1 1 26 26 HIS HA H 1 4.41 . . . . . . . . . . . 6068 1 190 . 1 1 26 26 HIS HB2 H 1 3.28 . . . . . . . . . . . 6068 1 191 . 1 1 27 27 TYR H H 1 8.17 . . . . . . . . . . . 6068 1 192 . 1 1 27 27 TYR N N 15 118.3 . . . . . . . . . . . 6068 1 193 . 1 1 27 27 TYR HB3 H 1 3.15 . . . . . . . . . . . 6068 1 194 . 1 1 27 27 TYR HD1 H 1 6.98 . . . . . . . . . . . 6068 1 195 . 1 1 27 27 TYR HD2 H 1 6.98 . . . . . . . . . . . 6068 1 196 . 1 1 27 27 TYR HE1 H 1 6.70 . . . . . . . . . . . 6068 1 197 . 1 1 27 27 TYR HE2 H 1 6.70 . . . . . . . . . . . 6068 1 198 . 1 1 27 27 TYR HA H 1 4.11 . . . . . . . . . . . 6068 1 199 . 1 1 27 27 TYR HB2 H 1 3.15 . . . . . . . . . . . 6068 1 200 . 1 1 28 28 LEU H H 1 8.54 . . . . . . . . . . . 6068 1 201 . 1 1 28 28 LEU N N 15 117.3 . . . . . . . . . . . 6068 1 202 . 1 1 28 28 LEU HB3 H 1 1.75 . . . . . . . . . . . 6068 1 203 . 1 1 28 28 LEU HD11 H 1 0.82 . . . . . . . . . . . 6068 1 204 . 1 1 28 28 LEU HD12 H 1 0.82 . . . . . . . . . . . 6068 1 205 . 1 1 28 28 LEU HD13 H 1 0.82 . . . . . . . . . . . 6068 1 206 . 1 1 28 28 LEU HD21 H 1 0.85 . . . . . . . . . . . 6068 1 207 . 1 1 28 28 LEU HD22 H 1 0.85 . . . . . . . . . . . 6068 1 208 . 1 1 28 28 LEU HD23 H 1 0.85 . . . . . . . . . . . 6068 1 209 . 1 1 28 28 LEU HG H 1 1.42 . . . . . . . . . . . 6068 1 210 . 1 1 28 28 LEU HA H 1 3.86 . . . . . . . . . . . 6068 1 211 . 1 1 28 28 LEU HB2 H 1 1.75 . . . . . . . . . . . 6068 1 212 . 1 1 29 29 ASN H H 1 7.94 . . . . . . . . . . . 6068 1 213 . 1 1 29 29 ASN N N 15 115.7 . . . . . . . . . . . 6068 1 214 . 1 1 29 29 ASN HB3 H 1 2.80 . . . . . . . . . . . 6068 1 215 . 1 1 29 29 ASN HD21 H 1 6.87 . . . . . . . . . . . 6068 1 216 . 1 1 29 29 ASN HD22 H 1 7.53 . . . . . . . . . . . 6068 1 217 . 1 1 29 29 ASN HA H 1 4.42 . . . . . . . . . . . 6068 1 218 . 1 1 29 29 ASN HB2 H 1 2.80 . . . . . . . . . . . 6068 1 219 . 1 1 30 30 LEU H H 1 7.68 . . . . . . . . . . . 6068 1 220 . 1 1 30 30 LEU N N 15 118.3 . . . . . . . . . . . 6068 1 221 . 1 1 30 30 LEU HB3 H 1 1.65 . . . . . . . . . . . 6068 1 222 . 1 1 30 30 LEU HD11 H 1 0.74 . . . . . . . . . . . 6068 1 223 . 1 1 30 30 LEU HD12 H 1 0.74 . . . . . . . . . . . 6068 1 224 . 1 1 30 30 LEU HD13 H 1 0.74 . . . . . . . . . . . 6068 1 225 . 1 1 30 30 LEU HD21 H 1 0.74 . . . . . . . . . . . 6068 1 226 . 1 1 30 30 LEU HD22 H 1 0.74 . . . . . . . . . . . 6068 1 227 . 1 1 30 30 LEU HD23 H 1 0.74 . . . . . . . . . . . 6068 1 228 . 1 1 30 30 LEU HG H 1 1.41 . . . . . . . . . . . 6068 1 229 . 1 1 30 30 LEU HA H 1 4.09 . . . . . . . . . . . 6068 1 230 . 1 1 30 30 LEU HB2 H 1 1.49 . . . . . . . . . . . 6068 1 231 . 1 1 31 31 VAL H H 1 7.82 . . . . . . . . . . . 6068 1 232 . 1 1 31 31 VAL N N 15 114.6 . . . . . . . . . . . 6068 1 233 . 1 1 31 31 VAL HG11 H 1 0.61 . . . . . . . . . . . 6068 1 234 . 1 1 31 31 VAL HG12 H 1 0.61 . . . . . . . . . . . 6068 1 235 . 1 1 31 31 VAL HG13 H 1 0.61 . . . . . . . . . . . 6068 1 236 . 1 1 31 31 VAL HG21 H 1 0.64 . . . . . . . . . . . 6068 1 237 . 1 1 31 31 VAL HG22 H 1 0.64 . . . . . . . . . . . 6068 1 238 . 1 1 31 31 VAL HG23 H 1 0.64 . . . . . . . . . . . 6068 1 239 . 1 1 31 31 VAL HA H 1 3.83 . . . . . . . . . . . 6068 1 240 . 1 1 31 31 VAL HB H 1 1.92 . . . . . . . . . . . 6068 1 241 . 1 1 32 32 THR H H 1 7.75 . . . . . . . . . . . 6068 1 242 . 1 1 32 32 THR N N 15 113.0 . . . . . . . . . . . 6068 1 243 . 1 1 32 32 THR HG21 H 1 1.18 . . . . . . . . . . . 6068 1 244 . 1 1 32 32 THR HG22 H 1 1.18 . . . . . . . . . . . 6068 1 245 . 1 1 32 32 THR HG23 H 1 1.18 . . . . . . . . . . . 6068 1 246 . 1 1 32 32 THR HA H 1 4.16 . . . . . . . . . . . 6068 1 247 . 1 1 32 32 THR HB H 1 4.21 . . . . . . . . . . . 6068 1 248 . 1 1 33 33 ARG H H 1 7.92 . . . . . . . . . . . 6068 1 249 . 1 1 33 33 ARG N N 15 119.7 . . . . . . . . . . . 6068 1 250 . 1 1 33 33 ARG HB3 H 1 1.85 . . . . . . . . . . . 6068 1 251 . 1 1 33 33 ARG HG2 H 1 1.61 . . . . . . . . . . . 6068 1 252 . 1 1 33 33 ARG HG3 H 1 1.61 . . . . . . . . . . . 6068 1 253 . 1 1 33 33 ARG HD2 H 1 3.12 . . . . . . . . . . . 6068 1 254 . 1 1 33 33 ARG HD3 H 1 3.12 . . . . . . . . . . . 6068 1 255 . 1 1 33 33 ARG HE H 1 7.14 . . . . . . . . . . . 6068 1 256 . 1 1 33 33 ARG HA H 1 4.21 . . . . . . . . . . . 6068 1 257 . 1 1 33 33 ARG HB2 H 1 1.85 . . . . . . . . . . . 6068 1 258 . 1 1 34 34 GLN H H 1 8.12 . . . . . . . . . . . 6068 1 259 . 1 1 34 34 GLN N N 15 118.1 . . . . . . . . . . . 6068 1 260 . 1 1 34 34 GLN HB3 H 1 1.99 . . . . . . . . . . . 6068 1 261 . 1 1 34 34 GLN HG2 H 1 2.28 . . . . . . . . . . . 6068 1 262 . 1 1 34 34 GLN HG3 H 1 2.28 . . . . . . . . . . . 6068 1 263 . 1 1 34 34 GLN HE21 H 1 6.47 . . . . . . . . . . . 6068 1 264 . 1 1 34 34 GLN HE22 H 1 6.47 . . . . . . . . . . . 6068 1 265 . 1 1 34 34 GLN HA H 1 4.17 . . . . . . . . . . . 6068 1 266 . 1 1 34 34 GLN HB2 H 1 1.92 . . . . . . . . . . . 6068 1 267 . 1 1 35 35 ARG H H 1 8.14 . . . . . . . . . . . 6068 1 268 . 1 1 35 35 ARG N N 15 119.1 . . . . . . . . . . . 6068 1 269 . 1 1 35 35 ARG HB3 H 1 1.63 . . . . . . . . . . . 6068 1 270 . 1 1 35 35 ARG HG2 H 1 1.36 . . . . . . . . . . . 6068 1 271 . 1 1 35 35 ARG HG3 H 1 1.44 . . . . . . . . . . . 6068 1 272 . 1 1 35 35 ARG HD2 H 1 3.06 . . . . . . . . . . . 6068 1 273 . 1 1 35 35 ARG HD3 H 1 3.06 . . . . . . . . . . . 6068 1 274 . 1 1 35 35 ARG HE H 1 7.09 . . . . . . . . . . . 6068 1 275 . 1 1 35 35 ARG HA H 1 4.16 . . . . . . . . . . . 6068 1 276 . 1 1 35 35 ARG HB2 H 1 1.63 . . . . . . . . . . . 6068 1 277 . 1 1 36 36 TYR H H 1 8.05 . . . . . . . . . . . 6068 1 278 . 1 1 36 36 TYR N N 15 118.6 . . . . . . . . . . . 6068 1 279 . 1 1 36 36 TYR HA H 1 4.52 . . . . . . . . . . . 6068 1 280 . 1 1 36 36 TYR HB2 H 1 2.85 . . . . . . . . . . . 6068 1 281 . 1 1 36 36 TYR HB3 H 1 3.07 . . . . . . . . . . . 6068 1 282 . 1 1 36 36 TYR HD1 H 1 7.10 . . . . . . . . . . . 6068 1 283 . 1 1 36 36 TYR HD2 H 1 7.10 . . . . . . . . . . . 6068 1 284 . 1 1 36 36 TYR HE1 H 1 6.78 . . . . . . . . . . . 6068 1 285 . 1 1 36 36 TYR HE2 H 1 6.78 . . . . . . . . . . . 6068 1 stop_ save_ save_chemical_shift_set_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_2 _Assigned_chem_shift_list.Entry_ID 6068 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_2 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 4 $sample_4 . 6068 2 . . 5 $sample_5 . 6068 2 . . 6 $sample_6 . 6068 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 1 1 TYR HB3 H 1 3.20 . . . . . . . . . . . 6068 2 2 . 1 1 1 1 TYR HD1 H 1 7.20 . . . . . . . . . . . 6068 2 3 . 1 1 1 1 TYR HD2 H 1 7.20 . . . . . . . . . . . 6068 2 4 . 1 1 1 1 TYR HE1 H 1 6.87 . . . . . . . . . . . 6068 2 5 . 1 1 1 1 TYR HE2 H 1 6.87 . . . . . . . . . . . 6068 2 6 . 1 1 1 1 TYR HA H 1 4.44 . . . . . . . . . . . 6068 2 7 . 1 1 1 1 TYR HB2 H 1 3.02 . . . . . . . . . . . 6068 2 8 . 1 1 2 2 PRO HB3 H 1 1.88 . . . . . . . . . . . 6068 2 9 . 1 1 2 2 PRO HG2 H 1 1.97 . . . . . . . . . . . 6068 2 10 . 1 1 2 2 PRO HG3 H 1 1.97 . . . . . . . . . . . 6068 2 11 . 1 1 2 2 PRO HD2 H 1 3.32 . . . . . . . . . . . 6068 2 12 . 1 1 2 2 PRO HD3 H 1 3.70 . . . . . . . . . . . 6068 2 13 . 1 1 2 2 PRO HA H 1 4.45 . . . . . . . . . . . 6068 2 14 . 1 1 2 2 PRO HB2 H 1 2.28 . . . . . . . . . . . 6068 2 15 . 1 1 3 3 ALA H H 1 8.25 . . . . . . . . . . . 6068 2 16 . 1 1 3 3 ALA HA H 1 4.30 . . . . . . . . . . . 6068 2 17 . 1 1 3 3 ALA HB1 H 1 1.39 . . . . . . . . . . . 6068 2 18 . 1 1 3 3 ALA HB2 H 1 1.39 . . . . . . . . . . . 6068 2 19 . 1 1 3 3 ALA HB3 H 1 1.39 . . . . . . . . . . . 6068 2 20 . 1 1 4 4 LYS H H 1 8.16 . . . . . . . . . . . 6068 2 21 . 1 1 4 4 LYS HB3 H 1 1.82 . . . . . . . . . . . 6068 2 22 . 1 1 4 4 LYS HG2 H 1 1.45 . . . . . . . . . . . 6068 2 23 . 1 1 4 4 LYS HG3 H 1 1.45 . . . . . . . . . . . 6068 2 24 . 1 1 4 4 LYS HD2 H 1 1.69 . . . . . . . . . . . 6068 2 25 . 1 1 4 4 LYS HD3 H 1 1.69 . . . . . . . . . . . 6068 2 26 . 1 1 4 4 LYS HE2 H 1 2.98 . . . . . . . . . . . 6068 2 27 . 1 1 4 4 LYS HE3 H 1 2.98 . . . . . . . . . . . 6068 2 28 . 1 1 4 4 LYS HA H 1 4.60 . . . . . . . . . . . 6068 2 29 . 1 1 4 4 LYS HB2 H 1 1.67 . . . . . . . . . . . 6068 2 30 . 1 1 5 5 PRO HB3 H 1 2.27 . . . . . . . . . . . 6068 2 31 . 1 1 5 5 PRO HG2 H 1 1.91 . . . . . . . . . . . 6068 2 32 . 1 1 5 5 PRO HG3 H 1 2.02 . . . . . . . . . . . 6068 2 33 . 1 1 5 5 PRO HD2 H 1 3.86 . . . . . . . . . . . 6068 2 34 . 1 1 5 5 PRO HD3 H 1 3.78 . . . . . . . . . . . 6068 2 35 . 1 1 5 5 PRO HA H 1 4.40 . . . . . . . . . . . 6068 2 36 . 1 1 5 5 PRO HB2 H 1 1.94 . . . . . . . . . . . 6068 2 37 . 1 1 6 6 GLU H H 1 8.45 . . . . . . . . . . . 6068 2 38 . 1 1 6 6 GLU HB3 H 1 2.03 . . . . . . . . . . . 6068 2 39 . 1 1 6 6 GLU HG2 H 1 2.24 . . . . . . . . . . . 6068 2 40 . 1 1 6 6 GLU HG3 H 1 2.24 . . . . . . . . . . . 6068 2 41 . 1 1 6 6 GLU HA H 1 4.25 . . . . . . . . . . . 6068 2 42 . 1 1 6 6 GLU HB2 H 1 1.92 . . . . . . . . . . . 6068 2 43 . 1 1 7 7 ALA H H 1 8.20 . . . . . . . . . . . 6068 2 44 . 1 1 7 7 ALA HA H 1 4.61 . . . . . . . . . . . 6068 2 45 . 1 1 7 7 ALA HB1 H 1 1.33 . . . . . . . . . . . 6068 2 46 . 1 1 7 7 ALA HB2 H 1 1.33 . . . . . . . . . . . 6068 2 47 . 1 1 7 7 ALA HB3 H 1 1.33 . . . . . . . . . . . 6068 2 48 . 1 1 8 8 PRO HB3 H 1 2.26 . . . . . . . . . . . 6068 2 49 . 1 1 8 8 PRO HG2 H 1 2.02 . . . . . . . . . . . 6068 2 50 . 1 1 8 8 PRO HG3 H 1 2.02 . . . . . . . . . . . 6068 2 51 . 1 1 8 8 PRO HD2 H 1 3.63 . . . . . . . . . . . 6068 2 52 . 1 1 8 8 PRO HD3 H 1 3.73 . . . . . . . . . . . 6068 2 53 . 1 1 8 8 PRO HA H 1 4.41 . . . . . . . . . . . 6068 2 54 . 1 1 8 8 PRO HB2 H 1 1.90 . . . . . . . . . . . 6068 2 55 . 1 1 9 9 GLY H H 1 8.40 . . . . . . . . . . . 6068 2 56 . 1 1 9 9 GLY HA2 H 1 3.95 . . . . . . . . . . . 6068 2 57 . 1 1 10 10 GLU H H 1 8.15 . . . . . . . . . . . 6068 2 58 . 1 1 10 10 GLU HB3 H 1 2.07 . . . . . . . . . . . 6068 2 59 . 1 1 10 10 GLU HG2 H 1 2.27 . . . . . . . . . . . 6068 2 60 . 1 1 10 10 GLU HG3 H 1 2.27 . . . . . . . . . . . 6068 2 61 . 1 1 10 10 GLU HA H 1 4.29 . . . . . . . . . . . 6068 2 62 . 1 1 10 10 GLU HB2 H 1 1.95 . . . . . . . . . . . 6068 2 63 . 1 1 11 11 ASP H H 1 8.35 . . . . . . . . . . . 6068 2 64 . 1 1 11 11 ASP HB3 H 1 2.69 . . . . . . . . . . . 6068 2 65 . 1 1 11 11 ASP HA H 1 4.58 . . . . . . . . . . . 6068 2 66 . 1 1 11 11 ASP HB2 H 1 2.62 . . . . . . . . . . . 6068 2 67 . 1 1 12 12 ALA H H 1 8.10 . . . . . . . . . . . 6068 2 68 . 1 1 12 12 ALA HA H 1 4.38 . . . . . . . . . . . 6068 2 69 . 1 1 12 12 ALA HB1 H 1 1.37 . . . . . . . . . . . 6068 2 70 . 1 1 12 12 ALA HB2 H 1 1.37 . . . . . . . . . . . 6068 2 71 . 1 1 12 12 ALA HB3 H 1 1.37 . . . . . . . . . . . 6068 2 72 . 1 1 13 13 SER H H 1 8.30 . . . . . . . . . . . 6068 2 73 . 1 1 13 13 SER HB3 H 1 3.97 . . . . . . . . . . . 6068 2 74 . 1 1 13 13 SER HA H 1 4.70 . . . . . . . . . . . 6068 2 75 . 1 1 13 13 SER HB2 H 1 3.89 . . . . . . . . . . . 6068 2 76 . 1 1 14 14 PRO HG2 H 1 2.02 . . . . . . . . . . . 6068 2 77 . 1 1 14 14 PRO HG3 H 1 2.02 . . . . . . . . . . . 6068 2 78 . 1 1 14 14 PRO HD2 H 1 3.77 . . . . . . . . . . . 6068 2 79 . 1 1 14 14 PRO HD3 H 1 3.77 . . . . . . . . . . . 6068 2 80 . 1 1 14 14 PRO HA H 1 4.38 . . . . . . . . . . . 6068 2 81 . 1 1 14 14 PRO HB2 H 1 1.97 . . . . . . . . . . . 6068 2 82 . 1 1 15 15 GLU H H 1 8.43 . . . . . . . . . . . 6068 2 83 . 1 1 15 15 GLU HG2 H 1 2.33 . . . . . . . . . . . 6068 2 84 . 1 1 15 15 GLU HG3 H 1 2.33 . . . . . . . . . . . 6068 2 85 . 1 1 15 15 GLU HA H 1 4.19 . . . . . . . . . . . 6068 2 86 . 1 1 15 15 GLU HB2 H 1 2.05 . . . . . . . . . . . 6068 2 87 . 1 1 16 16 GLU H H 1 8.29 . . . . . . . . . . . 6068 2 88 . 1 1 16 16 GLU HG2 H 1 2.32 . . . . . . . . . . . 6068 2 89 . 1 1 16 16 GLU HG3 H 1 2.32 . . . . . . . . . . . 6068 2 90 . 1 1 16 16 GLU HA H 1 4.12 . . . . . . . . . . . 6068 2 91 . 1 1 16 16 GLU HB2 H 1 2.06 . . . . . . . . . . . 6068 2 92 . 1 1 17 17 LEU H H 1 8.30 . . . . . . . . . . . 6068 2 93 . 1 1 17 17 LEU HB3 H 1 1.83 . . . . . . . . . . . 6068 2 94 . 1 1 17 17 LEU HD11 H 1 0.92 . . . . . . . . . . . 6068 2 95 . 1 1 17 17 LEU HD12 H 1 0.92 . . . . . . . . . . . 6068 2 96 . 1 1 17 17 LEU HD13 H 1 0.92 . . . . . . . . . . . 6068 2 97 . 1 1 17 17 LEU HD21 H 1 0.96 . . . . . . . . . . . 6068 2 98 . 1 1 17 17 LEU HD22 H 1 0.96 . . . . . . . . . . . 6068 2 99 . 1 1 17 17 LEU HD23 H 1 0.96 . . . . . . . . . . . 6068 2 100 . 1 1 17 17 LEU HG H 1 1.62 . . . . . . . . . . . 6068 2 101 . 1 1 17 17 LEU HA H 1 4.16 . . . . . . . . . . . 6068 2 102 . 1 1 17 17 LEU HB2 H 1 1.78 . . . . . . . . . . . 6068 2 103 . 1 1 18 18 SER H H 1 8.14 . . . . . . . . . . . 6068 2 104 . 1 1 18 18 SER HB3 H 1 4.00 . . . . . . . . . . . 6068 2 105 . 1 1 18 18 SER HA H 1 4.12 . . . . . . . . . . . 6068 2 106 . 1 1 18 18 SER HB2 H 1 3.97 . . . . . . . . . . . 6068 2 107 . 1 1 19 19 ARG H H 1 7.91 . . . . . . . . . . . 6068 2 108 . 1 1 19 19 ARG HB3 H 1 1.85 . . . . . . . . . . . 6068 2 109 . 1 1 19 19 ARG HG2 H 1 1.48 . . . . . . . . . . . 6068 2 110 . 1 1 19 19 ARG HG3 H 1 1.54 . . . . . . . . . . . 6068 2 111 . 1 1 19 19 ARG HD2 H 1 3.11 . . . . . . . . . . . 6068 2 112 . 1 1 19 19 ARG HD3 H 1 3.11 . . . . . . . . . . . 6068 2 113 . 1 1 19 19 ARG HE H 1 7.33 . . . . . . . . . . . 6068 2 114 . 1 1 19 19 ARG HA H 1 4.17 . . . . . . . . . . . 6068 2 115 . 1 1 19 19 ARG HB2 H 1 1.79 . . . . . . . . . . . 6068 2 116 . 1 1 20 20 TYR H H 1 8.06 . . . . . . . . . . . 6068 2 117 . 1 1 20 20 TYR HD1 H 1 7.08 . . . . . . . . . . . 6068 2 118 . 1 1 20 20 TYR HD2 H 1 7.08 . . . . . . . . . . . 6068 2 119 . 1 1 20 20 TYR HE1 H 1 6.81 . . . . . . . . . . . 6068 2 120 . 1 1 20 20 TYR HE2 H 1 6.81 . . . . . . . . . . . 6068 2 121 . 1 1 20 20 TYR HA H 1 4.45 . . . . . . . . . . . 6068 2 122 . 1 1 20 20 TYR HB2 H 1 3.09 . . . . . . . . . . . 6068 2 123 . 1 1 21 21 TYR H H 1 8.31 . . . . . . . . . . . 6068 2 124 . 1 1 21 21 TYR HB3 H 1 3.21 . . . . . . . . . . . 6068 2 125 . 1 1 21 21 TYR HD1 H 1 7.08 . . . . . . . . . . . 6068 2 126 . 1 1 21 21 TYR HD2 H 1 7.08 . . . . . . . . . . . 6068 2 127 . 1 1 21 21 TYR HE1 H 1 6.77 . . . . . . . . . . . 6068 2 128 . 1 1 21 21 TYR HE2 H 1 6.77 . . . . . . . . . . . 6068 2 129 . 1 1 21 21 TYR HA H 1 4.30 . . . . . . . . . . . 6068 2 130 . 1 1 21 21 TYR HB2 H 1 3.17 . . . . . . . . . . . 6068 2 131 . 1 1 22 22 ALA H H 1 8.19 . . . . . . . . . . . 6068 2 132 . 1 1 22 22 ALA HA H 1 3.96 . . . . . . . . . . . 6068 2 133 . 1 1 22 22 ALA HB1 H 1 1.54 . . . . . . . . . . . 6068 2 134 . 1 1 22 22 ALA HB2 H 1 1.54 . . . . . . . . . . . 6068 2 135 . 1 1 22 22 ALA HB3 H 1 1.54 . . . . . . . . . . . 6068 2 136 . 1 1 23 23 SER H H 1 8.05 . . . . . . . . . . . 6068 2 137 . 1 1 23 23 SER HB3 H 1 4.14 . . . . . . . . . . . 6068 2 138 . 1 1 23 23 SER HA H 1 4.30 . . . . . . . . . . . 6068 2 139 . 1 1 23 23 SER HB2 H 1 3.99 . . . . . . . . . . . 6068 2 140 . 1 1 24 24 LEU H H 1 8.24 . . . . . . . . . . . 6068 2 141 . 1 1 24 24 LEU HB3 H 1 1.86 . . . . . . . . . . . 6068 2 142 . 1 1 24 24 LEU HD11 H 1 0.97 . . . . . . . . . . . 6068 2 143 . 1 1 24 24 LEU HD12 H 1 0.97 . . . . . . . . . . . 6068 2 144 . 1 1 24 24 LEU HD13 H 1 0.97 . . . . . . . . . . . 6068 2 145 . 1 1 24 24 LEU HD21 H 1 0.99 . . . . . . . . . . . 6068 2 146 . 1 1 24 24 LEU HD22 H 1 0.99 . . . . . . . . . . . 6068 2 147 . 1 1 24 24 LEU HD23 H 1 0.99 . . . . . . . . . . . 6068 2 148 . 1 1 24 24 LEU HG H 1 1.87 . . . . . . . . . . . 6068 2 149 . 1 1 24 24 LEU HA H 1 4.17 . . . . . . . . . . . 6068 2 150 . 1 1 24 24 LEU HB2 H 1 1.78 . . . . . . . . . . . 6068 2 151 . 1 1 25 25 ARG H H 1 8.35 . . . . . . . . . . . 6068 2 152 . 1 1 25 25 ARG HB3 H 1 1.84 . . . . . . . . . . . 6068 2 153 . 1 1 25 25 ARG HG2 H 1 1.44 . . . . . . . . . . . 6068 2 154 . 1 1 25 25 ARG HG3 H 1 1.57 . . . . . . . . . . . 6068 2 155 . 1 1 25 25 ARG HD2 H 1 3.07 . . . . . . . . . . . 6068 2 156 . 1 1 25 25 ARG HD3 H 1 3.07 . . . . . . . . . . . 6068 2 157 . 1 1 25 25 ARG HE H 1 7.37 . . . . . . . . . . . 6068 2 158 . 1 1 25 25 ARG HA H 1 3.79 . . . . . . . . . . . 6068 2 159 . 1 1 25 25 ARG HB2 H 1 1.72 . . . . . . . . . . . 6068 2 160 . 1 1 26 26 HIS H H 1 7.92 . . . . . . . . . . . 6068 2 161 . 1 1 26 26 HIS HB3 H 1 3.35 . . . . . . . . . . . 6068 2 162 . 1 1 26 26 HIS HD2 H 1 6.35 . . . . . . . . . . . 6068 2 163 . 1 1 26 26 HIS HE1 H 1 8.26 . . . . . . . . . . . 6068 2 164 . 1 1 26 26 HIS HA H 1 4.36 . . . . . . . . . . . 6068 2 165 . 1 1 26 26 HIS HB2 H 1 3.23 . . . . . . . . . . . 6068 2 166 . 1 1 27 27 TYR H H 1 8.14 . . . . . . . . . . . 6068 2 167 . 1 1 27 27 TYR HB3 H 1 3.07 . . . . . . . . . . . 6068 2 168 . 1 1 27 27 TYR HD1 H 1 7.11 . . . . . . . . . . . 6068 2 169 . 1 1 27 27 TYR HD2 H 1 7.11 . . . . . . . . . . . 6068 2 170 . 1 1 27 27 TYR HE1 H 1 6.85 . . . . . . . . . . . 6068 2 171 . 1 1 27 27 TYR HE2 H 1 6.85 . . . . . . . . . . . 6068 2 172 . 1 1 27 27 TYR HA H 1 4.16 . . . . . . . . . . . 6068 2 173 . 1 1 27 27 TYR HB2 H 1 3.00 . . . . . . . . . . . 6068 2 174 . 1 1 28 28 LEU H H 1 8.53 . . . . . . . . . . . 6068 2 175 . 1 1 28 28 LEU HD11 H 1 0.89 . . . . . . . . . . . 6068 2 176 . 1 1 28 28 LEU HD12 H 1 0.89 . . . . . . . . . . . 6068 2 177 . 1 1 28 28 LEU HD13 H 1 0.89 . . . . . . . . . . . 6068 2 178 . 1 1 28 28 LEU HD21 H 1 0.89 . . . . . . . . . . . 6068 2 179 . 1 1 28 28 LEU HD22 H 1 0.89 . . . . . . . . . . . 6068 2 180 . 1 1 28 28 LEU HD23 H 1 0.89 . . . . . . . . . . . 6068 2 181 . 1 1 28 28 LEU HG H 1 1.64 . . . . . . . . . . . 6068 2 182 . 1 1 28 28 LEU HA H 1 4.08 . . . . . . . . . . . 6068 2 183 . 1 1 28 28 LEU HB2 H 1 1.84 . . . . . . . . . . . 6068 2 184 . 1 1 29 29 ASN H H 1 8.05 . . . . . . . . . . . 6068 2 185 . 1 1 29 29 ASN HB3 H 1 2.92 . . . . . . . . . . . 6068 2 186 . 1 1 29 29 ASN HD21 H 1 6.89 . . . . . . . . . . . 6068 2 187 . 1 1 29 29 ASN HD22 H 1 7.55 . . . . . . . . . . . 6068 2 188 . 1 1 29 29 ASN HA H 1 4.42 . . . . . . . . . . . 6068 2 189 . 1 1 29 29 ASN HB2 H 1 2.80 . . . . . . . . . . . 6068 2 190 . 1 1 30 30 LEU H H 1 7.66 . . . . . . . . . . . 6068 2 191 . 1 1 30 30 LEU HD11 H 1 0.84 . . . . . . . . . . . 6068 2 192 . 1 1 30 30 LEU HD12 H 1 0.84 . . . . . . . . . . . 6068 2 193 . 1 1 30 30 LEU HD13 H 1 0.84 . . . . . . . . . . . 6068 2 194 . 1 1 30 30 LEU HD21 H 1 0.84 . . . . . . . . . . . 6068 2 195 . 1 1 30 30 LEU HD22 H 1 0.84 . . . . . . . . . . . 6068 2 196 . 1 1 30 30 LEU HD23 H 1 0.84 . . . . . . . . . . . 6068 2 197 . 1 1 30 30 LEU HG H 1 1.61 . . . . . . . . . . . 6068 2 198 . 1 1 30 30 LEU HA H 1 4.06 . . . . . . . . . . . 6068 2 199 . 1 1 30 30 LEU HB2 H 1 1.86 . . . . . . . . . . . 6068 2 200 . 1 1 31 31 VAL H H 1 7.91 . . . . . . . . . . . 6068 2 201 . 1 1 31 31 VAL HG11 H 1 0.97 . . . . . . . . . . . 6068 2 202 . 1 1 31 31 VAL HG12 H 1 0.97 . . . . . . . . . . . 6068 2 203 . 1 1 31 31 VAL HG13 H 1 0.97 . . . . . . . . . . . 6068 2 204 . 1 1 31 31 VAL HG21 H 1 1.06 . . . . . . . . . . . 6068 2 205 . 1 1 31 31 VAL HG22 H 1 1.06 . . . . . . . . . . . 6068 2 206 . 1 1 31 31 VAL HG23 H 1 1.06 . . . . . . . . . . . 6068 2 207 . 1 1 31 31 VAL HA H 1 3.94 . . . . . . . . . . . 6068 2 208 . 1 1 31 31 VAL HB H 1 2.26 . . . . . . . . . . . 6068 2 209 . 1 1 32 32 THR H H 1 7.83 . . . . . . . . . . . 6068 2 210 . 1 1 32 32 THR HG21 H 1 1.31 . . . . . . . . . . . 6068 2 211 . 1 1 32 32 THR HG22 H 1 1.31 . . . . . . . . . . . 6068 2 212 . 1 1 32 32 THR HG23 H 1 1.31 . . . . . . . . . . . 6068 2 213 . 1 1 32 32 THR HA H 1 4.24 . . . . . . . . . . . 6068 2 214 . 1 1 32 32 THR HB H 1 4.39 . . . . . . . . . . . 6068 2 215 . 1 1 33 33 ARG H H 1 7.96 . . . . . . . . . . . 6068 2 216 . 1 1 33 33 ARG HG2 H 1 1.71 . . . . . . . . . . . 6068 2 217 . 1 1 33 33 ARG HG3 H 1 1.71 . . . . . . . . . . . 6068 2 218 . 1 1 33 33 ARG HD2 H 1 3.18 . . . . . . . . . . . 6068 2 219 . 1 1 33 33 ARG HD3 H 1 3.18 . . . . . . . . . . . 6068 2 220 . 1 1 33 33 ARG HE H 1 7.29 . . . . . . . . . . . 6068 2 221 . 1 1 33 33 ARG HA H 1 4.16 . . . . . . . . . . . 6068 2 222 . 1 1 33 33 ARG HB2 H 1 1.93 . . . . . . . . . . . 6068 2 223 . 1 1 34 34 GLN H H 1 8.02 . . . . . . . . . . . 6068 2 224 . 1 1 34 34 GLN HG2 H 1 2.35 . . . . . . . . . . . 6068 2 225 . 1 1 34 34 GLN HG3 H 1 2.35 . . . . . . . . . . . 6068 2 226 . 1 1 34 34 GLN HE21 H 1 6.77 . . . . . . . . . . . 6068 2 227 . 1 1 34 34 GLN HE22 H 1 7.42 . . . . . . . . . . . 6068 2 228 . 1 1 34 34 GLN HA H 1 4.13 . . . . . . . . . . . 6068 2 229 . 1 1 34 34 GLN HB2 H 1 2.10 . . . . . . . . . . . 6068 2 230 . 1 1 35 35 ARG H H 1 7.89 . . . . . . . . . . . 6068 2 231 . 1 1 35 35 ARG HG2 H 1 1.37 . . . . . . . . . . . 6068 2 232 . 1 1 35 35 ARG HG3 H 1 1.46 . . . . . . . . . . . 6068 2 233 . 1 1 35 35 ARG HD2 H 1 3.0 . . . . . . . . . . . 6068 2 234 . 1 1 35 35 ARG HD3 H 1 3.0 . . . . . . . . . . . 6068 2 235 . 1 1 35 35 ARG HE H 1 7.36 . . . . . . . . . . . 6068 2 236 . 1 1 35 35 ARG HA H 1 4.16 . . . . . . . . . . . 6068 2 237 . 1 1 35 35 ARG HB2 H 1 1.65 . . . . . . . . . . . 6068 2 238 . 1 1 36 36 TYR H H 1 7.94 . . . . . . . . . . . 6068 2 239 . 1 1 36 36 TYR HA H 1 4.54 . . . . . . . . . . . 6068 2 240 . 1 1 36 36 TYR HB2 H 1 2.83 . . . . . . . . . . . 6068 2 241 . 1 1 36 36 TYR HB3 H 1 3.14 . . . . . . . . . . . 6068 2 242 . 1 1 36 36 TYR HD1 H 1 7.12 . . . . . . . . . . . 6068 2 243 . 1 1 36 36 TYR HD2 H 1 7.12 . . . . . . . . . . . 6068 2 244 . 1 1 36 36 TYR HE1 H 1 6.79 . . . . . . . . . . . 6068 2 245 . 1 1 36 36 TYR HE2 H 1 6.79 . . . . . . . . . . . 6068 2 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_1 _Coupling_constant_list.Entry_ID 6068 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $sample_cond_1 _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 6068 1 . . 2 $sample_2 . 6068 1 . . 3 $sample_3 . 6068 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 ALA H H 1 . . 1 1 3 3 ALA HA H 1 . 6.8 . . 2.0 . . . . . . . . . . . 6068 1 2 3JHNHA . 1 1 4 4 LYS H H 1 . . 1 1 4 4 LYS HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 6068 1 3 3JHNHA . 1 1 6 6 GLU H H 1 . . 1 1 6 6 GLU HA H 1 . 7.8 . . 2.0 . . . . . . . . . . . 6068 1 4 3JHNHA . 1 1 7 7 ALA H H 1 . . 1 1 7 7 ALA HA H 1 . 4.8 . . 2.0 . . . . . . . . . . . 6068 1 5 3JHNHA . 1 1 9 9 GLY H H 1 . . 1 1 9 9 GLY HA H 1 . 8.4 . . 2.0 . . . . . . . . . . . 6068 1 6 3JHNHA . 1 1 10 10 GLU H H 1 . . 1 1 10 10 GLU HA H 1 . 4.7 . . 2.0 . . . . . . . . . . . 6068 1 7 3JHNHA . 1 1 11 11 ASP H H 1 . . 1 1 11 11 ASP HA H 1 . 9.4 . . 2.0 . . . . . . . . . . . 6068 1 8 3JHNHA . 1 1 12 12 ALA H H 1 . . 1 1 12 12 ALA HA H 1 . 5.2 . . 2.0 . . . . . . . . . . . 6068 1 9 3JHNHA . 1 1 13 13 SER H H 1 . . 1 1 13 13 SER HA H 1 . 5.7 . . 2.0 . . . . . . . . . . . 6068 1 10 3JHNHA . 1 1 15 15 GLU H H 1 . . 1 1 15 15 GLU HA H 1 . 4.9 . . 2.0 . . . . . . . . . . . 6068 1 11 3JHNHA . 1 1 16 16 GLU H H 1 . . 1 1 16 16 GLU HA H 1 . 6.2 . . 2.0 . . . . . . . . . . . 6068 1 12 3JHNHA . 1 1 17 17 LEU H H 1 . . 1 1 17 17 LEU HA H 1 . 5.3 . . 2.0 . . . . . . . . . . . 6068 1 13 3JHNHA . 1 1 18 18 SER H H 1 . . 1 1 18 18 SER HA H 1 . 4.6 . . 2.0 . . . . . . . . . . . 6068 1 14 3JHNHA . 1 1 19 19 ARG H H 1 . . 1 1 19 19 ARG HA H 1 . 5.8 . . 2.0 . . . . . . . . . . . 6068 1 15 3JHNHA . 1 1 20 20 TYR H H 1 . . 1 1 20 20 TYR HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 6068 1 16 3JHNHA . 1 1 21 21 TYR H H 1 . . 1 1 21 21 TYR HA H 1 . 1.6 . . 2.0 . . . . . . . . . . . 6068 1 17 3JHNHA . 1 1 22 22 ALA H H 1 . . 1 1 22 22 ALA HA H 1 . 4.0 . . 2.0 . . . . . . . . . . . 6068 1 18 3JHNHA . 1 1 23 23 SER H H 1 . . 1 1 23 23 SER HA H 1 . 7.1 . . 2.0 . . . . . . . . . . . 6068 1 19 3JHNHA . 1 1 24 24 LEU H H 1 . . 1 1 24 24 LEU HA H 1 . 7.9 . . 2.0 . . . . . . . . . . . 6068 1 20 3JHNHA . 1 1 25 25 ARG H H 1 . . 1 1 25 25 ARG HA H 1 . 4.7 . . 2.0 . . . . . . . . . . . 6068 1 21 3JHNHA . 1 1 26 26 HIS H H 1 . . 1 1 26 26 HIS HA H 1 . 5.1 . . 2.0 . . . . . . . . . . . 6068 1 22 3JHNHA . 1 1 27 27 TYR H H 1 . . 1 1 27 27 TYR HA H 1 . 5.7 . . 2.0 . . . . . . . . . . . 6068 1 23 3JHNHA . 1 1 28 28 LEU H H 1 . . 1 1 28 28 LEU HA H 1 . 5.2 . . 2.0 . . . . . . . . . . . 6068 1 24 3JHNHA . 1 1 29 29 ASN H H 1 . . 1 1 29 29 ASN HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 6068 1 25 3JHNHA . 1 1 30 30 LEU H H 1 . . 1 1 30 30 LEU HA H 1 . 6.5 . . 2.0 . . . . . . . . . . . 6068 1 26 3JHNHA . 1 1 31 31 VAL H H 1 . . 1 1 31 31 VAL HA H 1 . 7.5 . . 2.0 . . . . . . . . . . . 6068 1 27 3JHNHA . 1 1 32 32 THR H H 1 . . 1 1 32 32 THR HA H 1 . 7.1 . . 2.0 . . . . . . . . . . . 6068 1 28 3JHNHA . 1 1 33 33 ARG H H 1 . . 1 1 33 33 ARG HA H 1 . 7.2 . . 2.0 . . . . . . . . . . . 6068 1 29 3JHNHA . 1 1 34 34 GLN H H 1 . . 1 1 34 34 GLN HA H 1 . 7.5 . . 2.0 . . . . . . . . . . . 6068 1 30 3JHNHA . 1 1 35 35 ARG H H 1 . . 1 1 35 35 ARG HA H 1 . 7.1 . . 2.0 . . . . . . . . . . . 6068 1 31 3JHNHA . 1 1 36 36 TYR H H 1 . . 1 1 36 36 TYR HA H 1 . 8.9 . . 2.0 . . . . . . . . . . . 6068 1 stop_ save_ save_coupling_constants_set_2 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode coupling_constants_set_2 _Coupling_constant_list.Entry_ID 6068 _Coupling_constant_list.ID 2 _Coupling_constant_list.Sample_condition_list_ID 2 _Coupling_constant_list.Sample_condition_list_label $sample_cond_2 _Coupling_constant_list.Spectrometer_frequency_1H . _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 4 $sample_4 . 6068 2 . . 5 $sample_5 . 6068 2 . . 6 $sample_6 . 6068 2 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 3 3 ALA H H 1 . . 1 1 3 3 ALA HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 6068 2 2 3JHNHA . 1 1 4 4 LYS H H 1 . . 1 1 4 4 LYS HA H 1 . 7.2 . . 2.0 . . . . . . . . . . . 6068 2 3 3JHNHA . 1 1 6 6 GLU H H 1 . . 1 1 6 6 GLU HA H 1 . 6.6 . . 2.0 . . . . . . . . . . . 6068 2 4 3JHNHA . 1 1 7 7 ALA H H 1 . . 1 1 7 7 ALA HA H 1 . 6.7 . . 2.0 . . . . . . . . . . . 6068 2 5 3JHNHA . 1 1 9 9 GLY H H 1 . . 1 1 9 9 GLY HA H 1 . 6.6 . . 2.0 . . . . . . . . . . . 6068 2 6 3JHNHA . 1 1 10 10 GLU H H 1 . . 1 1 10 10 GLU HA H 1 . 7.0 . . 2.0 . . . . . . . . . . . 6068 2 7 3JHNHA . 1 1 11 11 ASP H H 1 . . 1 1 11 11 ASP HA H 1 . 6.8 . . 2.0 . . . . . . . . . . . 6068 2 8 3JHNHA . 1 1 12 12 ALA H H 1 . . 1 1 12 12 ALA HA H 1 . 6.5 . . 2.0 . . . . . . . . . . . 6068 2 9 3JHNHA . 1 1 13 13 SER H H 1 . . 1 1 13 13 SER HA H 1 . 6.5 . . 2.0 . . . . . . . . . . . 6068 2 10 3JHNHA . 1 1 15 15 GLU H H 1 . . 1 1 15 15 GLU HA H 1 . 6.2 . . 2.0 . . . . . . . . . . . 6068 2 11 3JHNHA . 1 1 16 16 GLU H H 1 . . 1 1 16 16 GLU HA H 1 . 8.0 . . 2.0 . . . . . . . . . . . 6068 2 12 3JHNHA . 1 1 17 17 LEU H H 1 . . 1 1 17 17 LEU HA H 1 . 3.5 . . 2.0 . . . . . . . . . . . 6068 2 13 3JHNHA . 1 1 18 18 SER H H 1 . . 1 1 18 18 SER HA H 1 . 5.4 . . 2.0 . . . . . . . . . . . 6068 2 14 3JHNHA . 1 1 19 19 ARG H H 1 . . 1 1 19 19 ARG HA H 1 . 5.9 . . 2.0 . . . . . . . . . . . 6068 2 15 3JHNHA . 1 1 20 20 TYR H H 1 . . 1 1 20 20 TYR HA H 1 . 6.5 . . 2.0 . . . . . . . . . . . 6068 2 16 3JHNHA . 1 1 21 21 TYR H H 1 . . 1 1 21 21 TYR HA H 1 . 5.5 . . 2.0 . . . . . . . . . . . 6068 2 17 3JHNHA . 1 1 22 22 ALA H H 1 . . 1 1 22 22 ALA HA H 1 . 5.3 . . 2.0 . . . . . . . . . . . 6068 2 18 3JHNHA . 1 1 23 23 SER H H 1 . . 1 1 23 23 SER HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 6068 2 19 3JHNHA . 1 1 24 24 LEU H H 1 . . 1 1 24 24 LEU HA H 1 . 5.1 . . 2.0 . . . . . . . . . . . 6068 2 20 3JHNHA . 1 1 25 25 ARG H H 1 . . 1 1 25 25 ARG HA H 1 . 4.9 . . 2.0 . . . . . . . . . . . 6068 2 21 3JHNHA . 1 1 26 26 HIS H H 1 . . 1 1 26 26 HIS HA H 1 . 5.1 . . 2.0 . . . . . . . . . . . 6068 2 22 3JHNHA . 1 1 27 27 TYR H H 1 . . 1 1 27 27 TYR HA H 1 . 5.1 . . 2.0 . . . . . . . . . . . 6068 2 23 3JHNHA . 1 1 28 28 LEU H H 1 . . 1 1 28 28 LEU HA H 1 . 5.2 . . 2.0 . . . . . . . . . . . 6068 2 24 3JHNHA . 1 1 29 29 ASN H H 1 . . 1 1 29 29 ASN HA H 1 . 5.7 . . 2.0 . . . . . . . . . . . 6068 2 25 3JHNHA . 1 1 30 30 LEU H H 1 . . 1 1 30 30 LEU HA H 1 . 6.0 . . 2.0 . . . . . . . . . . . 6068 2 26 3JHNHA . 1 1 31 31 VAL H H 1 . . 1 1 31 31 VAL HA H 1 . 6.2 . . 2.0 . . . . . . . . . . . 6068 2 27 3JHNHA . 1 1 32 32 THR H H 1 . . 1 1 32 32 THR HA H 1 . 6.3 . . 2.0 . . . . . . . . . . . 6068 2 28 3JHNHA . 1 1 33 33 ARG H H 1 . . 1 1 33 33 ARG HA H 1 . 6.5 . . 2.0 . . . . . . . . . . . 6068 2 29 3JHNHA . 1 1 34 34 GLN H H 1 . . 1 1 34 34 GLN HA H 1 . 6.6 . . 2.0 . . . . . . . . . . . 6068 2 30 3JHNHA . 1 1 35 35 ARG H H 1 . . 1 1 35 35 ARG HA H 1 . 6.7 . . 2.0 . . . . . . . . . . . 6068 2 31 3JHNHA . 1 1 36 36 TYR H H 1 . . 1 1 36 36 TYR HA H 1 . 8.4 . . 2.0 . . . . . . . . . . . 6068 2 stop_ save_