data_5550 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5550 _Entry.Title ; Structure and Dynamics of Micelle-bound Neuropeptide Y: Comparison with unligated NPY and Implications for Receptor Selection ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-10-07 _Entry.Accession_date 2002-10-07 _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 R. Bader . . . 5550 2 A. Bettio . . . 5550 3 G. Folkers . . . 5550 4 A.G. Beck-Sickinger . . . 5550 5 O. Zerbe . . . 5550 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 5550 order_parameters 1 5550 heteronucl_T1_relaxation 3 5550 heteronucl_T2_relaxation 4 5550 heteronucl_NOEs 2 5550 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 260 5550 '15N chemical shifts' 64 5550 'T1 relaxation values' 93 5550 'T2 relaxation values' 112 5550 'heteronuclear NOE values' 62 5550 'order parameters' 27 5550 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' 5550 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5550 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20574507 _Citation.DOI . _Citation.PubMed_ID 11124908 _Citation.Full_citation . _Citation.Title ; Structure and Dynamics of Micelle-bound Neuropeptide Y: Comparison with Unligated NPY and Implications for Receptor Selection ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 305 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first 307 _Citation.Page_last 329 _Citation.Year 2001 _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 R. Bader . . . 5550 1 2 A. Bettio . . . 5550 1 3 A.G. Beck-Sickinger . . . 5550 1 4 O. Zerbe . . . 5550 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_PYY _Assembly.Sf_category assembly _Assembly.Sf_framecode system_PYY _Assembly.Entry_ID 5550 _Assembly.ID 1 _Assembly.Name 'Neuropeptide Y' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 5550 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 'Neuropeptide Y' 1 $Neuropeptide_Y . . . native . . . . . 5550 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 . PDB 1QBF . . . . . . 5550 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Neuropeptide Y' system 5550 1 PYY abbreviation 5550 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'regulation of gastrointestinal function' 5550 1 'regulation of blood pressure' 5550 1 'regulation of feeding behavior' 5550 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Neuropeptide_Y _Entity.Sf_category entity _Entity.Sf_framecode Neuropeptide_Y _Entity.Entry_ID 5550 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Neuropeptide Y' _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 ; YPSKPDNPGEDAPAEDLARY YSALRHYINLITRQRYX ; _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 4240 _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 548 . neuropeptide_Y . . . . . 97.22 36 100.00 100.00 1.01e-15 . . . . 5550 1 2 no PDB 1F8P . "Porcine Neuropeptide Y Bound To Dpc Micelles" . . . . . 97.22 37 100.00 100.00 1.16e-15 . . . . 5550 1 3 no PDB 1RON . "Nmr Solution Structure Of Human Neuropeptide Y" . . . . . 97.22 37 97.14 100.00 1.65e-15 . . . . 5550 1 4 no DBJ BAB22495 . "unnamed protein product [Mus musculus]" . . . . . 97.22 97 97.14 100.00 7.18e-16 . . . . 5550 1 5 no DBJ BAG35090 . "unnamed protein product [Homo sapiens]" . . . . . 97.22 97 97.14 100.00 7.73e-16 . . . . 5550 1 6 no DBJ BAG82945 . "neuropeptide Y [Oryctolagus cuniculus]" . . . . . 97.22 97 97.14 100.00 8.51e-16 . . . . 5550 1 7 no DBJ BAJ20461 . "neuropeptide Y [synthetic construct]" . . . . . 97.22 97 97.14 100.00 7.73e-16 . . . . 5550 1 8 no EMBL CAD10677 . "neuropeptide Y [Ovis aries]" . . . . . 97.22 97 97.14 100.00 1.69e-15 . . . . 5550 1 9 no GB AAA41722 . "neuropeptide Y precursor [Rattus norvegicus]" . . . . . 97.22 98 97.14 100.00 7.90e-16 . . . . 5550 1 10 no GB AAA41723 . "neuropeptide Y [Rattus norvegicus]" . . . . . 97.22 98 97.14 100.00 7.90e-16 . . . . 5550 1 11 no GB AAA41724 . "neuropeptide Y precursor [Rattus norvegicus]" . . . . . 97.22 98 97.14 100.00 7.90e-16 . . . . 5550 1 12 no GB AAA59944 . "neuropeptide Y [Homo sapiens]" . . . . . 97.22 97 97.14 100.00 7.73e-16 . . . . 5550 1 13 no GB AAA59946 . "neuropeptide Y [Homo sapiens]" . . . . . 97.22 97 97.14 100.00 7.73e-16 . . . . 5550 1 14 no PRF 1006203A . "neuropeptide Y" . . . . . 97.22 36 97.14 100.00 1.63e-15 . . . . 5550 1 15 no PRF 1407279B . "Neuropeptide NPY" . . . . . 97.22 36 97.14 100.00 1.63e-15 . . . . 5550 1 16 no PRF 1612231A . "neuropeptide Y 12-36" . . . . . 66.67 25 100.00 100.00 8.14e-07 . . . . 5550 1 17 no PRF 1907264A . "neuropeptide Y" . . . . . 97.22 36 97.14 100.00 1.63e-15 . . . . 5550 1 18 no REF NP_000896 . "pro-neuropeptide Y preproprotein [Homo sapiens]" . . . . . 97.22 97 97.14 100.00 7.73e-16 . . . . 5550 1 19 no REF NP_001009452 . "pro-neuropeptide Y precursor [Ovis aries]" . . . . . 97.22 97 97.14 100.00 1.69e-15 . . . . 5550 1 20 no REF NP_001014845 . "pro-neuropeptide Y precursor [Bos taurus]" . . . . . 97.22 97 100.00 100.00 4.03e-16 . . . . 5550 1 21 no REF NP_001027986 . "pro-neuropeptide Y precursor [Macaca mulatta]" . . . . . 97.22 97 97.14 100.00 7.18e-16 . . . . 5550 1 22 no REF NP_001153758 . "pro-neuropeptide Y precursor [Oryctolagus cuniculus]" . . . . . 97.22 97 97.14 100.00 8.51e-16 . . . . 5550 1 23 no SP P01303 . "RecName: Full=Pro-neuropeptide Y; Contains: RecName: Full=Neuropeptide Y; AltName: Full=Neuropeptide tyrosine; Short=NPY; Conta" . . . . . 97.22 97 97.14 100.00 7.73e-16 . . . . 5550 1 24 no SP P01304 . "RecName: Full=Pro-neuropeptide Y; Contains: RecName: Full=Neuropeptide Y; AltName: Full=Neuropeptide tyrosine; Short=NPY; Conta" . . . . . 97.22 76 100.00 100.00 7.01e-16 . . . . 5550 1 25 no SP P07808 . "RecName: Full=Pro-neuropeptide Y; Contains: RecName: Full=Neuropeptide Y; AltName: Full=Neuropeptide tyrosine; Short=NPY; Conta" . . . . . 97.22 98 97.14 100.00 7.90e-16 . . . . 5550 1 26 no SP P14765 . "RecName: Full=Pro-neuropeptide Y; Contains: RecName: Full=Neuropeptide Y; AltName: Full=Neuropeptide tyrosine; Short=NPY; Conta" . . . . . 97.22 97 97.14 100.00 1.69e-15 . . . . 5550 1 27 no SP P57774 . "RecName: Full=Pro-neuropeptide Y; Contains: RecName: Full=Neuropeptide Y; AltName: Full=Neuropeptide tyrosine; Short=NPY; Conta" . . . . . 97.22 97 97.14 100.00 7.18e-16 . . . . 5550 1 28 no TPG DAA30542 . "TPA: neuropeptide Y precursor [Bos taurus]" . . . . . 97.22 97 100.00 100.00 4.03e-16 . . . . 5550 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Neuropeptide Y' common 5550 1 PYY abbreviation 5550 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 . 5550 1 2 . PRO . 5550 1 3 . SER . 5550 1 4 . LYS . 5550 1 5 . PRO . 5550 1 6 . ASP . 5550 1 7 . ASN . 5550 1 8 . PRO . 5550 1 9 . GLY . 5550 1 10 . GLU . 5550 1 11 . ASP . 5550 1 12 . ALA . 5550 1 13 . PRO . 5550 1 14 . ALA . 5550 1 15 . GLU . 5550 1 16 . ASP . 5550 1 17 . LEU . 5550 1 18 . ALA . 5550 1 19 . ARG . 5550 1 20 . TYR . 5550 1 21 . TYR . 5550 1 22 . SER . 5550 1 23 . ALA . 5550 1 24 . LEU . 5550 1 25 . ARG . 5550 1 26 . HIS . 5550 1 27 . TYR . 5550 1 28 . ILE . 5550 1 29 . ASN . 5550 1 30 . LEU . 5550 1 31 . ILE . 5550 1 32 . THR . 5550 1 33 . ARG . 5550 1 34 . GLN . 5550 1 35 . ARG . 5550 1 36 . TYR . 5550 1 37 . NH2 . 5550 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 5550 1 . PRO 2 2 5550 1 . SER 3 3 5550 1 . LYS 4 4 5550 1 . PRO 5 5 5550 1 . ASP 6 6 5550 1 . ASN 7 7 5550 1 . PRO 8 8 5550 1 . GLY 9 9 5550 1 . GLU 10 10 5550 1 . ASP 11 11 5550 1 . ALA 12 12 5550 1 . PRO 13 13 5550 1 . ALA 14 14 5550 1 . GLU 15 15 5550 1 . ASP 16 16 5550 1 . LEU 17 17 5550 1 . ALA 18 18 5550 1 . ARG 19 19 5550 1 . TYR 20 20 5550 1 . TYR 21 21 5550 1 . SER 22 22 5550 1 . ALA 23 23 5550 1 . LEU 24 24 5550 1 . ARG 25 25 5550 1 . HIS 26 26 5550 1 . TYR 27 27 5550 1 . ILE 28 28 5550 1 . ASN 29 29 5550 1 . LEU 30 30 5550 1 . ILE 31 31 5550 1 . THR 32 32 5550 1 . ARG 33 33 5550 1 . GLN 34 34 5550 1 . ARG 35 35 5550 1 . TYR 36 36 5550 1 . NH2 37 37 5550 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 5550 _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 $Neuropeptide_Y . 9823 organism . 'Sus scrofa' Pig . . Eukaryota Metazoa Sus scrofa . . . . . . . . . . . . . . . . . . . . . 5550 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 5550 _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 $Neuropeptide_Y . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5550 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 5550 _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 Jul 25 11:50:28 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 5550 NH2 InChI=1/H3N/h1H3 InChI InChI 1.02b 5550 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 5550 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 5550 NH2 [NH2] SMILES CACTVS 3.341 5550 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 5550 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 5550 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 5550 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 5550 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 . 5550 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 5550 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 5550 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 . 5550 NH2 2 . SING N HN2 no N 2 . 5550 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5550 _Sample.ID 1 _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 'Neuropeptide Y' '[U-95% 15N]' . . 1 $Neuropeptide_Y . . 3 . . mM . . . . 5550 1 2 DPC . . . . . . . 0.30 . . M . . . . 5550 1 3 H2O . . . . . . . 90 . . % . . . . 5550 1 4 D2O . . . . . . . 10 . . % . . . . 5550 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5550 _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 'Neuropeptide Y' '[U-95% 15N]' . . 1 $Neuropeptide_Y . . 1 . . mM . . . . 5550 2 2 H2O . . . . . . . 90 . . % . . . . 5550 2 3 D2O . . . . . . . 10 . . % . . . . 5550 2 stop_ save_ ####################### # Sample conditions # ####################### save_Condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Condition_1 _Sample_condition_list.Entry_ID 5550 _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 6.0 0.1 n/a 5550 1 temperature 310 . K 5550 1 'ionic strength' 0.15 0.01 M 5550 1 stop_ save_ save_Condition_2 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode Condition_2 _Sample_condition_list.Entry_ID 5550 _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 3.1 0.1 n/a 5550 2 temperature 305 . K 5550 2 'ionic strength' 0.15 0.01 M 5550 2 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 5550 _Software.ID 1 _Software.Name X-PLOR _Software.Version 3.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure calculation' 5550 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 5550 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UnityPlus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 5550 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5550 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Varian UnityPlus . 500 . . . 5550 1 2 NMR_spectrometer_2 Bruker AVANCE . 600 . . . 5550 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 5550 _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 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5550 1 2 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5550 1 3 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5550 1 stop_ save_ save_NMR_applied_experiment _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_applied_experiment _NMR_spec_expt.Entry_ID 5550 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $X-PLOR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 5550 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $X-PLOR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5550 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $X-PLOR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5550 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $X-PLOR _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . 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 5550 _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 H2O protons . . . . ppm 4.63 internal direct 1.0 . . . . . . . . . 5550 1 N 15 NH3 protons . . . . ppm 0.00 external indirect 0.101329118 . . . . . . . . . 5550 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 5550 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_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 . 5550 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 3.21 . . . . . . . . . . . 5550 1 2 . 1 1 1 1 TYR HD1 H 1 7.21 . . . . . . . . . . . 5550 1 3 . 1 1 1 1 TYR HD2 H 1 7.21 . . . . . . . . . . . 5550 1 4 . 1 1 1 1 TYR HE1 H 1 6.89 . . . . . . . . . . . 5550 1 5 . 1 1 1 1 TYR HE2 H 1 6.89 . . . . . . . . . . . 5550 1 6 . 1 1 1 1 TYR HA H 1 4.51 . . . . . . . . . . . 5550 1 7 . 1 1 1 1 TYR HB2 H 1 3.04 . . . . . . . . . . . 5550 1 8 . 1 1 2 2 PRO HB3 H 1 2.07 . . . . . . . . . . . 5550 1 9 . 1 1 2 2 PRO HG2 H 1 1.97 . . . . . . . . . . . 5550 1 10 . 1 1 2 2 PRO HG3 H 1 1.97 . . . . . . . . . . . 5550 1 11 . 1 1 2 2 PRO HD2 H 1 3.32 . . . . . . . . . . . 5550 1 12 . 1 1 2 2 PRO HD3 H 1 3.70 . . . . . . . . . . . 5550 1 13 . 1 1 2 2 PRO HA H 1 4.32 . . . . . . . . . . . 5550 1 14 . 1 1 2 2 PRO HB2 H 1 1.93 . . . . . . . . . . . 5550 1 15 . 1 1 3 3 SER H H 1 8.32 . . . . . . . . . . . 5550 1 16 . 1 1 3 3 SER N N 15 117.1 . . . . . . . . . . . 5550 1 17 . 1 1 3 3 SER HB3 H 1 4.03 . . . . . . . . . . . 5550 1 18 . 1 1 3 3 SER HA H 1 4.45 . . . . . . . . . . . 5550 1 19 . 1 1 3 3 SER HB2 H 1 3.88 . . . . . . . . . . . 5550 1 20 . 1 1 4 4 LYS H H 1 8.22 . . . . . . . . . . . 5550 1 21 . 1 1 4 4 LYS N N 15 124 . . . . . . . . . . . 5550 1 22 . 1 1 4 4 LYS HB3 H 1 1.87 . . . . . . . . . . . 5550 1 23 . 1 1 4 4 LYS HG2 H 1 1.47 . . . . . . . . . . . 5550 1 24 . 1 1 4 4 LYS HG3 H 1 1.47 . . . . . . . . . . . 5550 1 25 . 1 1 4 4 LYS HD2 H 1 1.71 . . . . . . . . . . . 5550 1 26 . 1 1 4 4 LYS HD3 H 1 1.71 . . . . . . . . . . . 5550 1 27 . 1 1 4 4 LYS HE2 H 1 3.00 . . . . . . . . . . . 5550 1 28 . 1 1 4 4 LYS HE3 H 1 3.00 . . . . . . . . . . . 5550 1 29 . 1 1 4 4 LYS HA H 1 4.66 . . . . . . . . . . . 5550 1 30 . 1 1 4 4 LYS HB2 H 1 1.70 . . . . . . . . . . . 5550 1 31 . 1 1 5 5 PRO HB3 H 1 2.29 . . . . . . . . . . . 5550 1 32 . 1 1 5 5 PRO HG2 H 1 2.02 . . . . . . . . . . . 5550 1 33 . 1 1 5 5 PRO HG3 H 1 2.02 . . . . . . . . . . . 5550 1 34 . 1 1 5 5 PRO HD2 H 1 3.66 . . . . . . . . . . . 5550 1 35 . 1 1 5 5 PRO HD3 H 1 3.79 . . . . . . . . . . . 5550 1 36 . 1 1 5 5 PRO HA H 1 4.43 . . . . . . . . . . . 5550 1 37 . 1 1 5 5 PRO HB2 H 1 1.93 . . . . . . . . . . . 5550 1 38 . 1 1 6 6 ASP H H 1 8.32 . . . . . . . . . . . 5550 1 39 . 1 1 6 6 ASP N N 15 120.3 . . . . . . . . . . . 5550 1 40 . 1 1 6 6 ASP HB3 H 1 2.64 . . . . . . . . . . . 5550 1 41 . 1 1 6 6 ASP HA H 1 4.52 . . . . . . . . . . . 5550 1 42 . 1 1 6 6 ASP HB2 H 1 2.60 . . . . . . . . . . . 5550 1 43 . 1 1 7 7 ASN H H 1 8.17 . . . . . . . . . . . 5550 1 44 . 1 1 7 7 ASN N N 15 119.1 . . . . . . . . . . . 5550 1 45 . 1 1 7 7 ASN HB3 H 1 2.81 . . . . . . . . . . . 5550 1 46 . 1 1 7 7 ASN HD21 H 1 6.86 . . . . . . . . . . . 5550 1 47 . 1 1 7 7 ASN HD22 H 1 7.60 . . . . . . . . . . . 5550 1 48 . 1 1 7 7 ASN HA H 1 5 . . . . . . . . . . . 5550 1 49 . 1 1 7 7 ASN HB2 H 1 2.66 . . . . . . . . . . . 5550 1 50 . 1 1 8 8 PRO HB3 H 1 2.26 . . . . . . . . . . . 5550 1 51 . 1 1 8 8 PRO HG2 H 1 2.01 . . . . . . . . . . . 5550 1 52 . 1 1 8 8 PRO HG3 H 1 2.01 . . . . . . . . . . . 5550 1 53 . 1 1 8 8 PRO HD2 H 1 3.65 . . . . . . . . . . . 5550 1 54 . 1 1 8 8 PRO HD3 H 1 3.74 . . . . . . . . . . . 5550 1 55 . 1 1 8 8 PRO HA H 1 4.42 . . . . . . . . . . . 5550 1 56 . 1 1 8 8 PRO HB2 H 1 1.93 . . . . . . . . . . . 5550 1 57 . 1 1 9 9 GLY H H 1 8.34 . . . . . . . . . . . 5550 1 58 . 1 1 9 9 GLY N N 15 109.3 . . . . . . . . . . . 5550 1 59 . 1 1 9 9 GLY HA2 H 1 3.95 . . . . . . . . . . . 5550 1 60 . 1 1 9 9 GLY HA3 H 1 3.95 . . . . . . . . . . . 5550 1 61 . 1 1 10 10 GLU H H 1 8.03 . . . . . . . . . . . 5550 1 62 . 1 1 10 10 GLU N N 15 120.9 . . . . . . . . . . . 5550 1 63 . 1 1 10 10 GLU HB3 H 1 2.07 . . . . . . . . . . . 5550 1 64 . 1 1 10 10 GLU HG2 H 1 2.24 . . . . . . . . . . . 5550 1 65 . 1 1 10 10 GLU HG3 H 1 2.24 . . . . . . . . . . . 5550 1 66 . 1 1 10 10 GLU HA H 1 4.15 . . . . . . . . . . . 5550 1 67 . 1 1 10 10 GLU HB2 H 1 1.92 . . . . . . . . . . . 5550 1 68 . 1 1 11 11 ASP H H 1 8.32 . . . . . . . . . . . 5550 1 69 . 1 1 11 11 ASP N N 15 121.8 . . . . . . . . . . . 5550 1 70 . 1 1 11 11 ASP HB3 H 1 2.68 . . . . . . . . . . . 5550 1 71 . 1 1 11 11 ASP HA H 1 4.6 . . . . . . . . . . . 5550 1 72 . 1 1 11 11 ASP HB2 H 1 2.59 . . . . . . . . . . . 5550 1 73 . 1 1 12 12 ALA H H 1 8.12 . . . . . . . . . . . 5550 1 74 . 1 1 12 12 ALA N N 15 125.7 . . . . . . . . . . . 5550 1 75 . 1 1 12 12 ALA HA H 1 4.6 . . . . . . . . . . . 5550 1 76 . 1 1 12 12 ALA HB1 H 1 1.36 . . . . . . . . . . . 5550 1 77 . 1 1 12 12 ALA HB2 H 1 1.36 . . . . . . . . . . . 5550 1 78 . 1 1 12 12 ALA HB3 H 1 1.36 . . . . . . . . . . . 5550 1 79 . 1 1 13 13 PRO HB3 H 1 2.29 . . . . . . . . . . . 5550 1 80 . 1 1 13 13 PRO HG2 H 1 2.02 . . . . . . . . . . . 5550 1 81 . 1 1 13 13 PRO HG3 H 1 2.02 . . . . . . . . . . . 5550 1 82 . 1 1 13 13 PRO HD2 H 1 3.66 . . . . . . . . . . . 5550 1 83 . 1 1 13 13 PRO HD3 H 1 3.77 . . . . . . . . . . . 5550 1 84 . 1 1 13 13 PRO HA H 1 4.43 . . . . . . . . . . . 5550 1 85 . 1 1 13 13 PRO HB2 H 1 1.93 . . . . . . . . . . . 5550 1 86 . 1 1 14 14 ALA H H 1 8.37 . . . . . . . . . . . 5550 1 87 . 1 1 14 14 ALA N N 15 124 . . . . . . . . . . . 5550 1 88 . 1 1 14 14 ALA HA H 1 4.26 . . . . . . . . . . . 5550 1 89 . 1 1 14 14 ALA HB1 H 1 1.43 . . . . . . . . . . . 5550 1 90 . 1 1 14 14 ALA HB2 H 1 1.43 . . . . . . . . . . . 5550 1 91 . 1 1 14 14 ALA HB3 H 1 1.43 . . . . . . . . . . . 5550 1 92 . 1 1 15 15 GLU H H 1 8.31 . . . . . . . . . . . 5550 1 93 . 1 1 15 15 GLU N N 15 120.2 . . . . . . . . . . . 5550 1 94 . 1 1 15 15 GLU HB3 H 1 2.10 . . . . . . . . . . . 5550 1 95 . 1 1 15 15 GLU HG2 H 1 2.30 . . . . . . . . . . . 5550 1 96 . 1 1 15 15 GLU HG3 H 1 2.30 . . . . . . . . . . . 5550 1 97 . 1 1 15 15 GLU HA H 1 4.26 . . . . . . . . . . . 5550 1 98 . 1 1 15 15 GLU HB2 H 1 2.03 . . . . . . . . . . . 5550 1 99 . 1 1 16 16 ASP H H 1 8.19 . . . . . . . . . . . 5550 1 100 . 1 1 16 16 ASP N N 15 121.6 . . . . . . . . . . . 5550 1 101 . 1 1 16 16 ASP HB3 H 1 2.69 . . . . . . . . . . . 5550 1 102 . 1 1 16 16 ASP HA H 1 4.46 . . . . . . . . . . . 5550 1 103 . 1 1 16 16 ASP HB2 H 1 2.63 . . . . . . . . . . . 5550 1 104 . 1 1 17 17 LEU H H 1 8.38 . . . . . . . . . . . 5550 1 105 . 1 1 17 17 LEU N N 15 120.8 . . . . . . . . . . . 5550 1 106 . 1 1 17 17 LEU HB3 H 1 1.84 . . . . . . . . . . . 5550 1 107 . 1 1 17 17 LEU HD11 H 1 0.94 . . . . . . . . . . . 5550 1 108 . 1 1 17 17 LEU HD12 H 1 0.94 . . . . . . . . . . . 5550 1 109 . 1 1 17 17 LEU HD13 H 1 0.94 . . . . . . . . . . . 5550 1 110 . 1 1 17 17 LEU HD21 H 1 1.00 . . . . . . . . . . . 5550 1 111 . 1 1 17 17 LEU HD22 H 1 1.00 . . . . . . . . . . . 5550 1 112 . 1 1 17 17 LEU HD23 H 1 1.00 . . . . . . . . . . . 5550 1 113 . 1 1 17 17 LEU HG H 1 1.65 . . . . . . . . . . . 5550 1 114 . 1 1 17 17 LEU HA H 1 4.18 . . . . . . . . . . . 5550 1 115 . 1 1 17 17 LEU HB2 H 1 1.80 . . . . . . . . . . . 5550 1 116 . 1 1 18 18 ALA H H 1 8.05 . . . . . . . . . . . 5550 1 117 . 1 1 18 18 ALA N N 15 121.1 . . . . . . . . . . . 5550 1 118 . 1 1 18 18 ALA HA H 1 4.05 . . . . . . . . . . . 5550 1 119 . 1 1 18 18 ALA HB1 H 1 1.54 . . . . . . . . . . . 5550 1 120 . 1 1 18 18 ALA HB2 H 1 1.54 . . . . . . . . . . . 5550 1 121 . 1 1 18 18 ALA HB3 H 1 1.54 . . . . . . . . . . . 5550 1 122 . 1 1 19 19 ARG H H 1 7.95 . . . . . . . . . . . 5550 1 123 . 1 1 19 19 ARG N N 15 119.7 . . . . . . . . . . . 5550 1 124 . 1 1 19 19 ARG HB3 H 1 1.86 . . . . . . . . . . . 5550 1 125 . 1 1 19 19 ARG HG2 H 1 1.46 . . . . . . . . . . . 5550 1 126 . 1 1 19 19 ARG HG3 H 1 1.50 . . . . . . . . . . . 5550 1 127 . 1 1 19 19 ARG HD2 H 1 3.12 . . . . . . . . . . . 5550 1 128 . 1 1 19 19 ARG HD3 H 1 3.15 . . . . . . . . . . . 5550 1 129 . 1 1 19 19 ARG HE H 1 7.33 . . . . . . . . . . . 5550 1 130 . 1 1 19 19 ARG HA H 1 4.12 . . . . . . . . . . . 5550 1 131 . 1 1 19 19 ARG HB2 H 1 1.76 . . . . . . . . . . . 5550 1 132 . 1 1 20 20 TYR H H 1 8.01 . . . . . . . . . . . 5550 1 133 . 1 1 20 20 TYR N N 15 120.5 . . . . . . . . . . . 5550 1 134 . 1 1 20 20 TYR HB3 H 1 3.15 . . . . . . . . . . . 5550 1 135 . 1 1 20 20 TYR HD1 H 1 7.04 . . . . . . . . . . . 5550 1 136 . 1 1 20 20 TYR HD2 H 1 7.04 . . . . . . . . . . . 5550 1 137 . 1 1 20 20 TYR HE1 H 1 6.80 . . . . . . . . . . . 5550 1 138 . 1 1 20 20 TYR HE2 H 1 6.80 . . . . . . . . . . . 5550 1 139 . 1 1 20 20 TYR HA H 1 4.45 . . . . . . . . . . . 5550 1 140 . 1 1 20 20 TYR HB2 H 1 3.10 . . . . . . . . . . . 5550 1 141 . 1 1 21 21 TYR H H 1 8.39 . . . . . . . . . . . 5550 1 142 . 1 1 21 21 TYR N N 15 120 . . . . . . . . . . . 5550 1 143 . 1 1 21 21 TYR HB3 H 1 3.19 . . . . . . . . . . . 5550 1 144 . 1 1 21 21 TYR HD1 H 1 7.07 . . . . . . . . . . . 5550 1 145 . 1 1 21 21 TYR HD2 H 1 7.07 . . . . . . . . . . . 5550 1 146 . 1 1 21 21 TYR HE1 H 1 6.78 . . . . . . . . . . . 5550 1 147 . 1 1 21 21 TYR HE2 H 1 6.78 . . . . . . . . . . . 5550 1 148 . 1 1 21 21 TYR HA H 1 4.32 . . . . . . . . . . . 5550 1 149 . 1 1 21 21 TYR HB2 H 1 3.19 . . . . . . . . . . . 5550 1 150 . 1 1 22 22 SER H H 1 8.33 . . . . . . . . . . . 5550 1 151 . 1 1 22 22 SER N N 15 114.5 . . . . . . . . . . . 5550 1 152 . 1 1 22 22 SER HB3 H 1 3.98 . . . . . . . . . . . 5550 1 153 . 1 1 22 22 SER HA H 1 4.03 . . . . . . . . . . . 5550 1 154 . 1 1 22 22 SER HB2 H 1 3.98 . . . . . . . . . . . 5550 1 155 . 1 1 23 23 ALA H H 1 7.84 . . . . . . . . . . . 5550 1 156 . 1 1 23 23 ALA N N 15 125 . . . . . . . . . . . 5550 1 157 . 1 1 23 23 ALA HA H 1 4.25 . . . . . . . . . . . 5550 1 158 . 1 1 23 23 ALA HB1 H 1 1.66 . . . . . . . . . . . 5550 1 159 . 1 1 23 23 ALA HB2 H 1 1.66 . . . . . . . . . . . 5550 1 160 . 1 1 23 23 ALA HB3 H 1 1.66 . . . . . . . . . . . 5550 1 161 . 1 1 24 24 LEU H H 1 8.22 . . . . . . . . . . . 5550 1 162 . 1 1 24 24 LEU N N 15 119.1 . . . . . . . . . . . 5550 1 163 . 1 1 24 24 LEU HB3 H 1 1.88 . . . . . . . . . . . 5550 1 164 . 1 1 24 24 LEU HD11 H 1 0.99 . . . . . . . . . . . 5550 1 165 . 1 1 24 24 LEU HD12 H 1 0.99 . . . . . . . . . . . 5550 1 166 . 1 1 24 24 LEU HD13 H 1 0.99 . . . . . . . . . . . 5550 1 167 . 1 1 24 24 LEU HD21 H 1 1.01 . . . . . . . . . . . 5550 1 168 . 1 1 24 24 LEU HD22 H 1 1.01 . . . . . . . . . . . 5550 1 169 . 1 1 24 24 LEU HD23 H 1 1.01 . . . . . . . . . . . 5550 1 170 . 1 1 24 24 LEU HG H 1 1.82 . . . . . . . . . . . 5550 1 171 . 1 1 24 24 LEU HA H 1 4.18 . . . . . . . . . . . 5550 1 172 . 1 1 24 24 LEU HB2 H 1 1.88 . . . . . . . . . . . 5550 1 173 . 1 1 25 25 ARG H H 1 8.3 . . . . . . . . . . . 5550 1 174 . 1 1 25 25 ARG N N 15 118.2 . . . . . . . . . . . 5550 1 175 . 1 1 25 25 ARG HB3 H 1 1.86 . . . . . . . . . . . 5550 1 176 . 1 1 25 25 ARG HG2 H 1 1.46 . . . . . . . . . . . 5550 1 177 . 1 1 25 25 ARG HG3 H 1 1.59 . . . . . . . . . . . 5550 1 178 . 1 1 25 25 ARG HD2 H 1 3.08 . . . . . . . . . . . 5550 1 179 . 1 1 25 25 ARG HD3 H 1 3.08 . . . . . . . . . . . 5550 1 180 . 1 1 25 25 ARG HE H 1 7.41 . . . . . . . . . . . 5550 1 181 . 1 1 25 25 ARG HA H 1 3.79 . . . . . . . . . . . 5550 1 182 . 1 1 25 25 ARG HB2 H 1 1.73 . . . . . . . . . . . 5550 1 183 . 1 1 26 26 HIS H H 1 7.94 . . . . . . . . . . . 5550 1 184 . 1 1 26 26 HIS N N 15 118.7 . . . . . . . . . . . 5550 1 185 . 1 1 26 26 HIS HB3 H 1 3.30 . . . . . . . . . . . 5550 1 186 . 1 1 26 26 HIS HD2 H 1 6.42 . . . . . . . . . . . 5550 1 187 . 1 1 26 26 HIS HE1 H 1 8.42 . . . . . . . . . . . 5550 1 188 . 1 1 26 26 HIS HA H 1 4.34 . . . . . . . . . . . 5550 1 189 . 1 1 26 26 HIS HB2 H 1 3.18 . . . . . . . . . . . 5550 1 190 . 1 1 27 27 TYR H H 1 8.19 . . . . . . . . . . . 5550 1 191 . 1 1 27 27 TYR N N 15 118.7 . . . . . . . . . . . 5550 1 192 . 1 1 27 27 TYR HB3 H 1 3.06 . . . . . . . . . . . 5550 1 193 . 1 1 27 27 TYR HD1 H 1 7.13 . . . . . . . . . . . 5550 1 194 . 1 1 27 27 TYR HD2 H 1 7.13 . . . . . . . . . . . 5550 1 195 . 1 1 27 27 TYR HE1 H 1 6.86 . . . . . . . . . . . 5550 1 196 . 1 1 27 27 TYR HE2 H 1 6.86 . . . . . . . . . . . 5550 1 197 . 1 1 27 27 TYR HA H 1 4.18 . . . . . . . . . . . 5550 1 198 . 1 1 27 27 TYR HB2 H 1 3.06 . . . . . . . . . . . 5550 1 199 . 1 1 28 28 ILE H H 1 8.56 . . . . . . . . . . . 5550 1 200 . 1 1 28 28 ILE N N 15 119.4 . . . . . . . . . . . 5550 1 201 . 1 1 28 28 ILE HG21 H 1 0.94 . . . . . . . . . . . 5550 1 202 . 1 1 28 28 ILE HG22 H 1 0.94 . . . . . . . . . . . 5550 1 203 . 1 1 28 28 ILE HG23 H 1 0.94 . . . . . . . . . . . 5550 1 204 . 1 1 28 28 ILE HG12 H 1 1.25 . . . . . . . . . . . 5550 1 205 . 1 1 28 28 ILE HG13 H 1 1.79 . . . . . . . . . . . 5550 1 206 . 1 1 28 28 ILE HD11 H 1 0.85 . . . . . . . . . . . 5550 1 207 . 1 1 28 28 ILE HD12 H 1 0.85 . . . . . . . . . . . 5550 1 208 . 1 1 28 28 ILE HD13 H 1 0.85 . . . . . . . . . . . 5550 1 209 . 1 1 28 28 ILE HA H 1 3.75 . . . . . . . . . . . 5550 1 210 . 1 1 28 28 ILE HB H 1 2.02 . . . . . . . . . . . 5550 1 211 . 1 1 29 29 ASN H H 1 8.14 . . . . . . . . . . . 5550 1 212 . 1 1 29 29 ASN N N 15 120.6 . . . . . . . . . . . 5550 1 213 . 1 1 29 29 ASN HB3 H 1 2.94 . . . . . . . . . . . 5550 1 214 . 1 1 29 29 ASN HD21 H 1 6.89 . . . . . . . . . . . 5550 1 215 . 1 1 29 29 ASN HD22 H 1 7.56 . . . . . . . . . . . 5550 1 216 . 1 1 29 29 ASN HA H 1 4.44 . . . . . . . . . . . 5550 1 217 . 1 1 29 29 ASN HB2 H 1 2.78 . . . . . . . . . . . 5550 1 218 . 1 1 30 30 LEU H H 1 7.77 . . . . . . . . . . . 5550 1 219 . 1 1 30 30 LEU N N 15 120.1 . . . . . . . . . . . 5550 1 220 . 1 1 30 30 LEU HB3 H 1 1.80 . . . . . . . . . . . 5550 1 221 . 1 1 30 30 LEU HD11 H 1 0.84 . . . . . . . . . . . 5550 1 222 . 1 1 30 30 LEU HD12 H 1 0.84 . . . . . . . . . . . 5550 1 223 . 1 1 30 30 LEU HD13 H 1 0.84 . . . . . . . . . . . 5550 1 224 . 1 1 30 30 LEU HD21 H 1 0.84 . . . . . . . . . . . 5550 1 225 . 1 1 30 30 LEU HD22 H 1 0.84 . . . . . . . . . . . 5550 1 226 . 1 1 30 30 LEU HD23 H 1 0.84 . . . . . . . . . . . 5550 1 227 . 1 1 30 30 LEU HG H 1 1.62 . . . . . . . . . . . 5550 1 228 . 1 1 30 30 LEU HA H 1 4.03 . . . . . . . . . . . 5550 1 229 . 1 1 30 30 LEU HB2 H 1 1.80 . . . . . . . . . . . 5550 1 230 . 1 1 31 31 ILE H H 1 8.02 . . . . . . . . . . . 5550 1 231 . 1 1 31 31 ILE N N 15 117.6 . . . . . . . . . . . 5550 1 232 . 1 1 31 31 ILE HG21 H 1 0.95 . . . . . . . . . . . 5550 1 233 . 1 1 31 31 ILE HG22 H 1 0.95 . . . . . . . . . . . 5550 1 234 . 1 1 31 31 ILE HG23 H 1 0.95 . . . . . . . . . . . 5550 1 235 . 1 1 31 31 ILE HG12 H 1 1.29 . . . . . . . . . . . 5550 1 236 . 1 1 31 31 ILE HG13 H 1 1.74 . . . . . . . . . . . 5550 1 237 . 1 1 31 31 ILE HD11 H 1 0.86 . . . . . . . . . . . 5550 1 238 . 1 1 31 31 ILE HD12 H 1 0.86 . . . . . . . . . . . 5550 1 239 . 1 1 31 31 ILE HD13 H 1 0.86 . . . . . . . . . . . 5550 1 240 . 1 1 31 31 ILE HA H 1 3.93 . . . . . . . . . . . 5550 1 241 . 1 1 31 31 ILE HB H 1 2.03 . . . . . . . . . . . 5550 1 242 . 1 1 32 32 THR H H 1 8.07 . . . . . . . . . . . 5550 1 243 . 1 1 32 32 THR N N 15 111.7 . . . . . . . . . . . 5550 1 244 . 1 1 32 32 THR HG21 H 1 1.33 . . . . . . . . . . . 5550 1 245 . 1 1 32 32 THR HG22 H 1 1.33 . . . . . . . . . . . 5550 1 246 . 1 1 32 32 THR HG23 H 1 1.33 . . . . . . . . . . . 5550 1 247 . 1 1 32 32 THR HA H 1 4.18 . . . . . . . . . . . 5550 1 248 . 1 1 32 32 THR HB H 1 4.41 . . . . . . . . . . . 5550 1 249 . 1 1 33 33 ARG H H 1 7.93 . . . . . . . . . . . 5550 1 250 . 1 1 33 33 ARG N N 15 121.2 . . . . . . . . . . . 5550 1 251 . 1 1 33 33 ARG HB3 H 1 1.73 . . . . . . . . . . . 5550 1 252 . 1 1 33 33 ARG HG2 H 1 1.61 . . . . . . . . . . . 5550 1 253 . 1 1 33 33 ARG HG3 H 1 1.61 . . . . . . . . . . . 5550 1 254 . 1 1 33 33 ARG HD2 H 1 3.18 . . . . . . . . . . . 5550 1 255 . 1 1 33 33 ARG HD3 H 1 3.18 . . . . . . . . . . . 5550 1 256 . 1 1 33 33 ARG HE H 1 7.26 . . . . . . . . . . . 5550 1 257 . 1 1 33 33 ARG HA H 1 4.18 . . . . . . . . . . . 5550 1 258 . 1 1 33 33 ARG HB2 H 1 1.95 . . . . . . . . . . . 5550 1 259 . 1 1 34 34 GLN H H 1 7.98 . . . . . . . . . . . 5550 1 260 . 1 1 34 34 GLN N N 15 117.4 . . . . . . . . . . . 5550 1 261 . 1 1 34 34 GLN HB3 H 1 2.12 . . . . . . . . . . . 5550 1 262 . 1 1 34 34 GLN HG2 H 1 2.38 . . . . . . . . . . . 5550 1 263 . 1 1 34 34 GLN HG3 H 1 2.38 . . . . . . . . . . . 5550 1 264 . 1 1 34 34 GLN HE21 H 1 6.78 . . . . . . . . . . . 5550 1 265 . 1 1 34 34 GLN HE22 H 1 7.42 . . . . . . . . . . . 5550 1 266 . 1 1 34 34 GLN HA H 1 4.16 . . . . . . . . . . . 5550 1 267 . 1 1 34 34 GLN HB2 H 1 2.12 . . . . . . . . . . . 5550 1 268 . 1 1 35 35 ARG H H 1 7.92 . . . . . . . . . . . 5550 1 269 . 1 1 35 35 ARG N N 15 118.9 . . . . . . . . . . . 5550 1 270 . 1 1 35 35 ARG HB3 H 1 1.65 . . . . . . . . . . . 5550 1 271 . 1 1 35 35 ARG HG2 H 1 1.39 . . . . . . . . . . . 5550 1 272 . 1 1 35 35 ARG HG3 H 1 1.47 . . . . . . . . . . . 5550 1 273 . 1 1 35 35 ARG HD2 H 1 3.08 . . . . . . . . . . . 5550 1 274 . 1 1 35 35 ARG HD3 H 1 3.08 . . . . . . . . . . . 5550 1 275 . 1 1 35 35 ARG HE H 1 7.38 . . . . . . . . . . . 5550 1 276 . 1 1 35 35 ARG HA H 1 4.17 . . . . . . . . . . . 5550 1 277 . 1 1 35 35 ARG HB2 H 1 1.65 . . . . . . . . . . . 5550 1 278 . 1 1 36 36 TYR H H 1 7.93 . . . . . . . . . . . 5550 1 279 . 1 1 36 36 TYR N N 15 119.1 . . . . . . . . . . . 5550 1 280 . 1 1 36 36 TYR HB3 H 1 3.16 . . . . . . . . . . . 5550 1 281 . 1 1 36 36 TYR HD1 H 1 7.14 . . . . . . . . . . . 5550 1 282 . 1 1 36 36 TYR HD2 H 1 7.14 . . . . . . . . . . . 5550 1 283 . 1 1 36 36 TYR HE1 H 1 6.81 . . . . . . . . . . . 5550 1 284 . 1 1 36 36 TYR HE2 H 1 6.81 . . . . . . . . . . . 5550 1 285 . 1 1 36 36 TYR HA H 1 4.57 . . . . . . . . . . . 5550 1 286 . 1 1 36 36 TYR HB2 H 1 2.85 . . . . . . . . . . . 5550 1 287 . 1 1 37 37 NH2 N N 15 107.4 . . . . . . . . . . . 5550 1 288 . 1 1 37 37 NH2 HN1 H 1 7.03 . . . . . . . . . . . 5550 1 289 . 1 1 37 37 NH2 HN2 H 1 7.30 . . . . . . . . . . . 5550 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 5550 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 2 _Assigned_chem_shift_list.Sample_condition_list_label $Condition_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 . . 2 $sample_2 . 5550 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 3 3 SER N N 15 116.8 . . . . . . . . . . . 5550 2 2 . 1 1 3 3 SER H H 1 8.37 . . . . . . . . . . . 5550 2 3 . 1 1 4 4 LYS N N 15 124.1 . . . . . . . . . . . 5550 2 4 . 1 1 4 4 LYS H H 1 8.26 . . . . . . . . . . . 5550 2 5 . 1 1 6 6 ASP N N 15 119.9 . . . . . . . . . . . 5550 2 6 . 1 1 6 6 ASP H H 1 8.41 . . . . . . . . . . . 5550 2 7 . 1 1 7 7 ASN N N 15 120.1 . . . . . . . . . . . 5550 2 8 . 1 1 7 7 ASN H H 1 8.26 . . . . . . . . . . . 5550 2 9 . 1 1 9 9 GLY N N 15 108.3 . . . . . . . . . . . 5550 2 10 . 1 1 9 9 GLY H H 1 8.26 . . . . . . . . . . . 5550 2 11 . 1 1 10 10 GLU N N 15 119 . . . . . . . . . . . 5550 2 12 . 1 1 10 10 GLU H H 1 8.03 . . . . . . . . . . . 5550 2 13 . 1 1 11 11 ASP N N 15 119.4 . . . . . . . . . . . 5550 2 14 . 1 1 11 11 ASP H H 1 8.34 . . . . . . . . . . . 5550 2 15 . 1 1 12 12 ALA N N 15 124.7 . . . . . . . . . . . 5550 2 16 . 1 1 12 12 ALA H H 1 7.87 . . . . . . . . . . . 5550 2 17 . 1 1 14 14 ALA N N 15 123.5 . . . . . . . . . . . 5550 2 18 . 1 1 14 14 ALA H H 1 8.33 . . . . . . . . . . . 5550 2 19 . 1 1 15 15 GLU N N 15 118.1 . . . . . . . . . . . 5550 2 20 . 1 1 15 15 GLU H H 1 8.43 . . . . . . . . . . . 5550 2 21 . 1 1 16 16 ASP N N 15 119.8 . . . . . . . . . . . 5550 2 22 . 1 1 16 16 ASP H H 1 8.05 . . . . . . . . . . . 5550 2 23 . 1 1 17 17 LEU N N 15 122.4 . . . . . . . . . . . 5550 2 24 . 1 1 17 17 LEU H H 1 8.01 . . . . . . . . . . . 5550 2 25 . 1 1 18 18 ALA N N 15 121.4 . . . . . . . . . . . 5550 2 26 . 1 1 18 18 ALA H H 1 8.06 . . . . . . . . . . . 5550 2 27 . 1 1 19 19 ARG N N 15 118 . . . . . . . . . . . 5550 2 28 . 1 1 19 19 ARG H H 1 7.82 . . . . . . . . . . . 5550 2 29 . 1 1 20 20 TYR N N 15 120.5 . . . . . . . . . . . 5550 2 30 . 1 1 20 20 TYR H H 1 7.84 . . . . . . . . . . . 5550 2 31 . 1 1 21 21 TYR N N 15 119 . . . . . . . . . . . 5550 2 32 . 1 1 21 21 TYR H H 1 8.24 . . . . . . . . . . . 5550 2 33 . 1 1 22 22 SER N N 15 115.4 . . . . . . . . . . . 5550 2 34 . 1 1 22 22 SER H H 1 8.05 . . . . . . . . . . . 5550 2 35 . 1 1 23 23 ALA N N 15 125 . . . . . . . . . . . 5550 2 36 . 1 1 23 23 ALA H H 1 8.01 . . . . . . . . . . . 5550 2 37 . 1 1 24 24 LEU N N 15 119.8 . . . . . . . . . . . 5550 2 38 . 1 1 24 24 LEU H H 1 8.07 . . . . . . . . . . . 5550 2 39 . 1 1 25 25 ARG N N 15 118.6 . . . . . . . . . . . 5550 2 40 . 1 1 25 25 ARG H H 1 7.9 . . . . . . . . . . . 5550 2 41 . 1 1 26 26 HIS N N 15 117.3 . . . . . . . . . . . 5550 2 42 . 1 1 26 26 HIS H H 1 8.03 . . . . . . . . . . . 5550 2 43 . 1 1 27 27 TYR N N 15 120.6 . . . . . . . . . . . 5550 2 44 . 1 1 27 27 TYR H H 1 8.12 . . . . . . . . . . . 5550 2 45 . 1 1 28 28 ILE N N 15 120.7 . . . . . . . . . . . 5550 2 46 . 1 1 28 28 ILE H H 1 8.15 . . . . . . . . . . . 5550 2 47 . 1 1 29 29 ASN N N 15 121 . . . . . . . . . . . 5550 2 48 . 1 1 29 29 ASN H H 1 8.16 . . . . . . . . . . . 5550 2 49 . 1 1 30 30 LEU N N 15 121.8 . . . . . . . . . . . 5550 2 50 . 1 1 30 30 LEU H H 1 7.93 . . . . . . . . . . . 5550 2 51 . 1 1 31 31 ILE N N 15 119.1 . . . . . . . . . . . 5550 2 52 . 1 1 31 31 ILE H H 1 7.96 . . . . . . . . . . . 5550 2 53 . 1 1 32 32 THR N N 15 116 . . . . . . . . . . . 5550 2 54 . 1 1 32 32 THR H H 1 7.93 . . . . . . . . . . . 5550 2 55 . 1 1 33 33 ARG N N 15 122 . . . . . . . . . . . 5550 2 56 . 1 1 33 33 ARG H H 1 7.98 . . . . . . . . . . . 5550 2 57 . 1 1 34 34 GLN N N 15 120.3 . . . . . . . . . . . 5550 2 58 . 1 1 34 34 GLN H H 1 8.12 . . . . . . . . . . . 5550 2 59 . 1 1 35 35 ARG N N 15 121.3 . . . . . . . . . . . 5550 2 60 . 1 1 35 35 ARG H H 1 8.14 . . . . . . . . . . . 5550 2 61 . 1 1 36 36 TYR N N 15 120.8 . . . . . . . . . . . 5550 2 62 . 1 1 36 36 TYR H H 1 8.02 . . . . . . . . . . . 5550 2 63 . 1 1 37 37 NH2 N N 15 108.2 . . . . . . . . . . . 5550 2 64 . 1 1 37 37 NH2 HN1 H 1 7.03 . . . . . . . . . . . 5550 2 65 . 1 1 37 37 NH2 HN2 H 1 7.42 . . . . . . . . . . . 5550 2 stop_ save_ ############################## # Heteronuclear NOE values # ############################## save_heteronuclear_NOE_1 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE_1 _Heteronucl_NOE_list.Entry_ID 5550 _Heteronucl_NOE_list.ID 1 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $Condition_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val . _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID . . 1 $sample_1 . 5550 1 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 6 6 ASP N N 15 . 1 1 6 6 ASP H H 1 -3.29 0.33 . . . . . . . . . . 5550 1 2 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 -2.21 0.22 . . . . . . . . . . 5550 1 3 . 1 1 9 9 GLY N N 15 . 1 1 9 9 GLY H H 1 -1.39 0.14 . . . . . . . . . . 5550 1 4 . 1 1 10 10 GLU N N 15 . 1 1 10 10 GLU H H 1 -0.85 0.08 . . . . . . . . . . 5550 1 5 . 1 1 11 11 ASP N N 15 . 1 1 11 11 ASP H H 1 -0.76 0.08 . . . . . . . . . . 5550 1 6 . 1 1 12 12 ALA N N 15 . 1 1 12 12 ALA H H 1 -0.68 0.07 . . . . . . . . . . 5550 1 7 . 1 1 14 14 ALA N N 15 . 1 1 14 14 ALA H H 1 -0.33 0.03 . . . . . . . . . . 5550 1 8 . 1 1 15 15 GLU N N 15 . 1 1 15 15 GLU H H 1 0.08 0.01 . . . . . . . . . . 5550 1 9 . 1 1 16 16 ASP N N 15 . 1 1 16 16 ASP H H 1 0.34 0.03 . . . . . . . . . . 5550 1 10 . 1 1 17 17 LEU N N 15 . 1 1 17 17 LEU H H 1 0.56 0.06 . . . . . . . . . . 5550 1 11 . 1 1 18 18 ALA N N 15 . 1 1 18 18 ALA H H 1 0.73 0.07 . . . . . . . . . . 5550 1 12 . 1 1 19 19 ARG N N 15 . 1 1 19 19 ARG H H 1 0.71 0.07 . . . . . . . . . . 5550 1 13 . 1 1 20 20 TYR N N 15 . 1 1 20 20 TYR H H 1 0.61 0.06 . . . . . . . . . . 5550 1 14 . 1 1 21 21 TYR N N 15 . 1 1 21 21 TYR H H 1 0.7 0.07 . . . . . . . . . . 5550 1 15 . 1 1 22 22 SER N N 15 . 1 1 22 22 SER H H 1 0.69 0.07 . . . . . . . . . . 5550 1 16 . 1 1 23 23 ALA N N 15 . 1 1 23 23 ALA H H 1 0.74 0.07 . . . . . . . . . . 5550 1 17 . 1 1 24 24 LEU N N 15 . 1 1 24 24 LEU H H 1 0.7 0.07 . . . . . . . . . . 5550 1 18 . 1 1 25 25 ARG N N 15 . 1 1 25 25 ARG H H 1 0.83 0.08 . . . . . . . . . . 5550 1 19 . 1 1 26 26 HIS N N 15 . 1 1 26 26 HIS H H 1 0.74 0.07 . . . . . . . . . . 5550 1 20 . 1 1 27 27 TYR N N 15 . 1 1 27 27 TYR H H 1 0.7 0.07 . . . . . . . . . . 5550 1 21 . 1 1 28 28 ILE N N 15 . 1 1 28 28 ILE H H 1 0.76 0.08 . . . . . . . . . . 5550 1 22 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.67 0.07 . . . . . . . . . . 5550 1 23 . 1 1 30 30 LEU N N 15 . 1 1 30 30 LEU H H 1 0.67 0.07 . . . . . . . . . . 5550 1 24 . 1 1 31 31 ILE N N 15 . 1 1 31 31 ILE H H 1 0.6 0.06 . . . . . . . . . . 5550 1 25 . 1 1 32 32 THR N N 15 . 1 1 32 32 THR H H 1 0.67 0.07 . . . . . . . . . . 5550 1 26 . 1 1 33 33 ARG N N 15 . 1 1 33 33 ARG H H 1 0.65 0.06 . . . . . . . . . . 5550 1 27 . 1 1 34 34 GLN N N 15 . 1 1 34 34 GLN H H 1 0.57 0.06 . . . . . . . . . . 5550 1 28 . 1 1 35 35 ARG N N 15 . 1 1 35 35 ARG H H 1 0.44 0.04 . . . . . . . . . . 5550 1 29 . 1 1 36 36 TYR N N 15 . 1 1 36 36 TYR H H 1 0.39 0.04 . . . . . . . . . . 5550 1 stop_ save_ save_heteronuclear_NOE_2 _Heteronucl_NOE_list.Sf_category heteronucl_NOEs _Heteronucl_NOE_list.Sf_framecode heteronuclear_NOE_2 _Heteronucl_NOE_list.Entry_ID 5550 _Heteronucl_NOE_list.ID 2 _Heteronucl_NOE_list.Sample_condition_list_ID 1 _Heteronucl_NOE_list.Sample_condition_list_label $Condition_1 _Heteronucl_NOE_list.Spectrometer_frequency_1H 500 _Heteronucl_NOE_list.Heteronuclear_NOE_val_type 'relative intensities' _Heteronucl_NOE_list.NOE_ref_val . _Heteronucl_NOE_list.NOE_ref_description . _Heteronucl_NOE_list.Details . _Heteronucl_NOE_list.Text_data_format . _Heteronucl_NOE_list.Text_data . loop_ _Heteronucl_NOE_experiment.Experiment_ID _Heteronucl_NOE_experiment.Experiment_name _Heteronucl_NOE_experiment.Sample_ID _Heteronucl_NOE_experiment.Sample_label _Heteronucl_NOE_experiment.Sample_state _Heteronucl_NOE_experiment.Entry_ID _Heteronucl_NOE_experiment.Heteronucl_NOE_list_ID . . 1 $sample_1 . 5550 2 stop_ loop_ _Heteronucl_NOE.ID _Heteronucl_NOE.Assembly_atom_ID_1 _Heteronucl_NOE.Entity_assembly_ID_1 _Heteronucl_NOE.Entity_ID_1 _Heteronucl_NOE.Comp_index_ID_1 _Heteronucl_NOE.Seq_ID_1 _Heteronucl_NOE.Comp_ID_1 _Heteronucl_NOE.Atom_ID_1 _Heteronucl_NOE.Atom_type_1 _Heteronucl_NOE.Atom_isotope_number_1 _Heteronucl_NOE.Assembly_atom_ID_2 _Heteronucl_NOE.Entity_assembly_ID_2 _Heteronucl_NOE.Entity_ID_2 _Heteronucl_NOE.Comp_index_ID_2 _Heteronucl_NOE.Seq_ID_2 _Heteronucl_NOE.Comp_ID_2 _Heteronucl_NOE.Atom_ID_2 _Heteronucl_NOE.Atom_type_2 _Heteronucl_NOE.Atom_isotope_number_2 _Heteronucl_NOE.Val _Heteronucl_NOE.Val_err _Heteronucl_NOE.Resonance_ID_1 _Heteronucl_NOE.Resonance_ID_2 _Heteronucl_NOE.Auth_entity_assembly_ID_1 _Heteronucl_NOE.Auth_seq_ID_1 _Heteronucl_NOE.Auth_comp_ID_1 _Heteronucl_NOE.Auth_atom_ID_1 _Heteronucl_NOE.Auth_entity_assembly_ID_2 _Heteronucl_NOE.Auth_seq_ID_2 _Heteronucl_NOE.Auth_comp_ID_2 _Heteronucl_NOE.Auth_atom_ID_2 _Heteronucl_NOE.Entry_ID _Heteronucl_NOE.Heteronucl_NOE_list_ID 1 . 1 1 3 3 SER N N 15 . 1 1 3 3 SER H H 1 -1.7 0.06 . . . . . . . . . . 5550 2 2 . 1 1 4 4 LYS N N 15 . 1 1 4 4 LYS H H 1 -1.03 0.05 . . . . . . . . . . 5550 2 3 . 1 1 6 6 ASP N N 15 . 1 1 6 6 ASP H H 1 -0.8 0.05 . . . . . . . . . . 5550 2 4 . 1 1 7 7 ASN N N 15 . 1 1 7 7 ASN H H 1 -0.67 0.05 . . . . . . . . . . 5550 2 5 . 1 1 9 9 GLY N N 15 . 1 1 9 9 GLY H H 1 -0.43 0.05 . . . . . . . . . . 5550 2 6 . 1 1 10 10 GLU N N 15 . 1 1 10 10 GLU H H 1 -0.33 0.05 . . . . . . . . . . 5550 2 7 . 1 1 11 11 ASP N N 15 . 1 1 11 11 ASP H H 1 -0.39 0.05 . . . . . . . . . . 5550 2 8 . 1 1 12 12 ALA N N 15 . 1 1 12 12 ALA H H 1 -0.24 0.05 . . . . . . . . . . 5550 2 9 . 1 1 14 14 ALA N N 15 . 1 1 14 14 ALA H H 1 0.07 0.05 . . . . . . . . . . 5550 2 10 . 1 1 15 15 GLU N N 15 . 1 1 15 15 GLU H H 1 0.04 0.05 . . . . . . . . . . 5550 2 11 . 1 1 16 16 ASP N N 15 . 1 1 16 16 ASP H H 1 0.15 0.05 . . . . . . . . . . 5550 2 12 . 1 1 17 17 LEU N N 15 . 1 1 17 17 LEU H H 1 0.13 0.05 . . . . . . . . . . 5550 2 13 . 1 1 18 18 ALA N N 15 . 1 1 18 18 ALA H H 1 0.17 0.05 . . . . . . . . . . 5550 2 14 . 1 1 19 19 ARG N N 15 . 1 1 19 19 ARG H H 1 0.21 0.05 . . . . . . . . . . 5550 2 15 . 1 1 20 20 TYR N N 15 . 1 1 20 20 TYR H H 1 0.2 0.05 . . . . . . . . . . 5550 2 16 . 1 1 21 21 TYR N N 15 . 1 1 21 21 TYR H H 1 0.39 0.05 . . . . . . . . . . 5550 2 17 . 1 1 22 22 SER N N 15 . 1 1 22 22 SER H H 1 0.25 0.05 . . . . . . . . . . 5550 2 18 . 1 1 23 23 ALA N N 15 . 1 1 23 23 ALA H H 1 0.25 0.05 . . . . . . . . . . 5550 2 19 . 1 1 24 24 LEU N N 15 . 1 1 24 24 LEU H H 1 0.23 0.05 . . . . . . . . . . 5550 2 20 . 1 1 25 25 ARG N N 15 . 1 1 25 25 ARG H H 1 0.18 0.05 . . . . . . . . . . 5550 2 21 . 1 1 26 26 HIS N N 15 . 1 1 26 26 HIS H H 1 0.22 0.05 . . . . . . . . . . 5550 2 22 . 1 1 27 27 TYR N N 15 . 1 1 27 27 TYR H H 1 0.03 0.05 . . . . . . . . . . 5550 2 23 . 1 1 28 28 ILE N N 15 . 1 1 28 28 ILE H H 1 -0.02 0.05 . . . . . . . . . . 5550 2 24 . 1 1 29 29 ASN N N 15 . 1 1 29 29 ASN H H 1 0.1 0.05 . . . . . . . . . . 5550 2 25 . 1 1 30 30 LEU N N 15 . 1 1 30 30 LEU H H 1 0.03 0.05 . . . . . . . . . . 5550 2 26 . 1 1 31 31 ILE N N 15 . 1 1 31 31 ILE H H 1 -0.03 0.05 . . . . . . . . . . 5550 2 27 . 1 1 32 32 THR N N 15 . 1 1 32 32 THR H H 1 -0.06 0.05 . . . . . . . . . . 5550 2 28 . 1 1 33 33 ARG N N 15 . 1 1 33 33 ARG H H 1 -0.21 0.05 . . . . . . . . . . 5550 2 29 . 1 1 34 34 GLN N N 15 . 1 1 34 34 GLN H H 1 -0.6 0.05 . . . . . . . . . . 5550 2 30 . 1 1 35 35 ARG N N 15 . 1 1 35 35 ARG H H 1 -0.79 0.05 . . . . . . . . . . 5550 2 31 . 1 1 36 36 TYR N N 15 . 1 1 36 36 TYR H H 1 -0.99 0.05 . . . . . . . . . . 5550 2 stop_ save_ ######################################## # Heteronuclear T1 relaxation values # ######################################## save_T1_500_micelles _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_500_micelles _Heteronucl_T1_list.Entry_ID 5550 _Heteronucl_T1_list.ID 1 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $Condition_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID . . 1 $sample_1 . 5550 1 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 6 6 ASP N N 15 1.26 0.04 . . . . . 5550 1 2 . 1 1 7 7 ASN N N 15 1.29 0.03 . . . . . 5550 1 3 . 1 1 9 9 GLY N N 15 1.36 0.03 . . . . . 5550 1 4 . 1 1 10 10 GLU N N 15 1.36 0.03 . . . . . 5550 1 5 . 1 1 11 11 ASP N N 15 1.32 0.02 . . . . . 5550 1 6 . 1 1 12 12 ALA N N 15 1.26 0.02 . . . . . 5550 1 7 . 1 1 14 14 ALA N N 15 1.46 0.03 . . . . . 5550 1 8 . 1 1 15 15 GLU N N 15 1.51 0.02 . . . . . 5550 1 9 . 1 1 16 16 ASP N N 15 1.63 0.05 . . . . . 5550 1 10 . 1 1 17 17 LEU N N 15 1.59 0.05 . . . . . 5550 1 11 . 1 1 18 18 ALA N N 15 1.57 0.04 . . . . . 5550 1 12 . 1 1 19 19 ARG N N 15 1.59 0.06 . . . . . 5550 1 13 . 1 1 20 20 TYR N N 15 1.62 0.06 . . . . . 5550 1 14 . 1 1 21 21 TYR N N 15 1.44 0.06 . . . . . 5550 1 15 . 1 1 22 22 SER N N 15 1.56 0.04 . . . . . 5550 1 16 . 1 1 23 23 ALA N N 15 1.64 0.06 . . . . . 5550 1 17 . 1 1 24 24 LEU N N 15 1.48 0.06 . . . . . 5550 1 18 . 1 1 25 25 ARG N N 15 1.53 0.06 . . . . . 5550 1 19 . 1 1 26 26 HIS N N 15 1.65 0.09 . . . . . 5550 1 20 . 1 1 27 27 TYR N N 15 1.61 0.07 . . . . . 5550 1 21 . 1 1 28 28 ILE N N 15 1.65 0.07 . . . . . 5550 1 22 . 1 1 29 29 ASN N N 15 1.63 0.06 . . . . . 5550 1 23 . 1 1 30 30 LEU N N 15 1.56 0.04 . . . . . 5550 1 24 . 1 1 31 31 ILE N N 15 1.45 0.09 . . . . . 5550 1 25 . 1 1 32 32 THR N N 15 1.62 0.12 . . . . . 5550 1 26 . 1 1 33 33 ARG N N 15 1.69 0.06 . . . . . 5550 1 27 . 1 1 34 34 GLN N N 15 1.96 0.07 . . . . . 5550 1 28 . 1 1 35 35 ARG N N 15 1.82 0.06 . . . . . 5550 1 29 . 1 1 36 36 TYR N N 15 1.63 0.05 . . . . . 5550 1 stop_ save_ save_T1_600_micelles _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_600_micelles _Heteronucl_T1_list.Entry_ID 5550 _Heteronucl_T1_list.ID 2 _Heteronucl_T1_list.Sample_condition_list_ID 1 _Heteronucl_T1_list.Sample_condition_list_label $Condition_1 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID . . 1 $sample_1 . 5550 2 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 6 6 ASP N N 15 1.39 0.21 . . . . . 5550 2 2 . 1 1 7 7 ASN N N 15 1.4 0.17 . . . . . 5550 2 3 . 1 1 9 9 GLY N N 15 1.5 0.19 . . . . . 5550 2 4 . 1 1 10 10 GLU N N 15 1.36 0.13 . . . . . 5550 2 5 . 1 1 11 11 ASP N N 15 1.38 0.11 . . . . . 5550 2 6 . 1 1 12 12 ALA N N 15 1.35 0.09 . . . . . 5550 2 7 . 1 1 14 14 ALA N N 15 1.41 0.14 . . . . . 5550 2 8 . 1 1 15 15 GLU N N 15 1.62 0.21 . . . . . 5550 2 9 . 1 1 16 16 ASP N N 15 1.65 0.24 . . . . . 5550 2 10 . 1 1 17 17 LEU N N 15 1.5 0.24 . . . . . 5550 2 11 . 1 1 18 18 ALA N N 15 1.47 0.24 . . . . . 5550 2 12 . 1 1 19 19 ARG N N 15 1.57 0.25 . . . . . 5550 2 13 . 1 1 20 20 TYR N N 15 1.46 0.25 . . . . . 5550 2 14 . 1 1 21 21 TYR N N 15 1.35 0.28 . . . . . 5550 2 15 . 1 1 22 22 SER N N 15 1.4 0.31 . . . . . 5550 2 16 . 1 1 23 23 ALA N N 15 1.51 0.24 . . . . . 5550 2 17 . 1 1 24 24 LEU N N 15 1.3 0.33 . . . . . 5550 2 18 . 1 1 25 25 ARG N N 15 1.42 0.38 . . . . . 5550 2 19 . 1 1 26 26 HIS N N 15 1.62 0.37 . . . . . 5550 2 20 . 1 1 27 27 TYR N N 15 1.31 0.36 . . . . . 5550 2 21 . 1 1 28 28 ILE N N 15 1.51 0.29 . . . . . 5550 2 22 . 1 1 29 29 ASN N N 15 1.45 0.32 . . . . . 5550 2 23 . 1 1 30 30 LEU N N 15 1.36 0.25 . . . . . 5550 2 24 . 1 1 31 31 ILE N N 15 1.4 0.27 . . . . . 5550 2 25 . 1 1 32 32 THR N N 15 1.26 0.55 . . . . . 5550 2 26 . 1 1 33 33 ARG N N 15 1.51 0.24 . . . . . 5550 2 27 . 1 1 34 34 GLN N N 15 1.59 0.27 . . . . . 5550 2 28 . 1 1 35 35 ARG N N 15 1.63 0.23 . . . . . 5550 2 29 . 1 1 36 36 TYR N N 15 1.72 0.17 . . . . . 5550 2 stop_ save_ save_T1_500_solution _Heteronucl_T1_list.Sf_category heteronucl_T1_relaxation _Heteronucl_T1_list.Sf_framecode T1_500_solution _Heteronucl_T1_list.Entry_ID 5550 _Heteronucl_T1_list.ID 3 _Heteronucl_T1_list.Sample_condition_list_ID 2 _Heteronucl_T1_list.Sample_condition_list_label $Condition_2 _Heteronucl_T1_list.Spectrometer_frequency_1H 500 _Heteronucl_T1_list.T1_coherence_type Nz _Heteronucl_T1_list.T1_val_units s-1 _Heteronucl_T1_list.Details . _Heteronucl_T1_list.Text_data_format . _Heteronucl_T1_list.Text_data . loop_ _Heteronucl_T1_experiment.Experiment_ID _Heteronucl_T1_experiment.Experiment_name _Heteronucl_T1_experiment.Sample_ID _Heteronucl_T1_experiment.Sample_label _Heteronucl_T1_experiment.Sample_state _Heteronucl_T1_experiment.Entry_ID _Heteronucl_T1_experiment.Heteronucl_T1_list_ID . . 2 $sample_2 . 5550 3 stop_ loop_ _T1.ID _T1.Assembly_atom_ID _T1.Entity_assembly_ID _T1.Entity_ID _T1.Comp_index_ID _T1.Seq_ID _T1.Comp_ID _T1.Atom_ID _T1.Atom_type _T1.Atom_isotope_number _T1.Val _T1.Val_err _T1.Resonance_ID _T1.Auth_entity_assembly_ID _T1.Auth_seq_ID _T1.Auth_comp_ID _T1.Auth_atom_ID _T1.Entry_ID _T1.Heteronucl_T1_list_ID 1 . 1 1 3 3 SER N N 15 1.02 0.02 . . . . . 5550 3 2 . 1 1 4 4 LYS N N 15 1.26 0.03 . . . . . 5550 3 3 . 1 1 6 6 ASP N N 15 1.38 0.03 . . . . . 5550 3 4 . 1 1 7 7 ASN N N 15 1.4 0.04 . . . . . 5550 3 5 . 1 1 9 9 GLY N N 15 1.57 0.03 . . . . . 5550 3 6 . 1 1 10 10 GLU N N 15 1.56 0.03 . . . . . 5550 3 7 . 1 1 11 11 ASP N N 15 1.56 0.04 . . . . . 5550 3 8 . 1 1 12 12 ALA N N 15 1.6 0.06 . . . . . 5550 3 9 . 1 1 14 14 ALA N N 15 1.84 0.07 . . . . . 5550 3 10 . 1 1 15 15 GLU N N 15 1.81 0.06 . . . . . 5550 3 11 . 1 1 16 16 ASP N N 15 1.98 0.05 . . . . . 5550 3 12 . 1 1 17 17 LEU N N 15 2.26 0.07 . . . . . 5550 3 13 . 1 1 18 18 ALA N N 15 2.06 0.07 . . . . . 5550 3 14 . 1 1 19 19 ARG N N 15 2.44 0.08 . . . . . 5550 3 15 . 1 1 20 20 TYR N N 15 2.13 0.07 . . . . . 5550 3 16 . 1 1 21 21 TYR N N 15 1.81 0.09 . . . . . 5550 3 17 . 1 1 22 22 SER N N 15 2.06 0.08 . . . . . 5550 3 18 . 1 1 23 23 ALA N N 15 2.04 0.07 . . . . . 5550 3 19 . 1 1 24 24 LEU N N 15 2.04 0.08 . . . . . 5550 3 20 . 1 1 25 25 ARG N N 15 2.07 0.07 . . . . . 5550 3 21 . 1 1 26 26 HIS N N 15 1.99 0.07 . . . . . 5550 3 22 . 1 1 27 27 TYR N N 15 1.8 0.05 . . . . . 5550 3 23 . 1 1 28 28 ILE N N 15 1.56 0.09 . . . . . 5550 3 24 . 1 1 29 29 ASN N N 15 2.05 0.07 . . . . . 5550 3 25 . 1 1 30 30 LEU N N 15 1.79 0.1 . . . . . 5550 3 26 . 1 1 31 31 ILE N N 15 1.9 0.13 . . . . . 5550 3 27 . 1 1 32 32 THR N N 15 1.94 0.13 . . . . . 5550 3 28 . 1 1 33 33 ARG N N 15 1.82 0.07 . . . . . 5550 3 29 . 1 1 34 34 GLN N N 15 1.59 0.05 . . . . . 5550 3 30 . 1 1 35 35 ARG N N 15 1.47 0.03 . . . . . 5550 3 31 . 1 1 36 36 TYR N N 15 1.24 0.03 . . . . . 5550 3 stop_ save_ ######################################## # Heteronuclear T2 relaxation values # ######################################## save_T2_500_micelles _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_500_micelles _Heteronucl_T2_list.Entry_ID 5550 _Heteronucl_T2_list.ID 1 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $Condition_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nx _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID . . 1 $sample_1 . 5550 1 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 6 6 ASP N N 15 2.17 . . . . . . . . 5550 1 2 . 1 1 7 7 ASN N N 15 1.76 . . . . . . . . 5550 1 3 . 1 1 9 9 GLY N N 15 2.06 . . . . . . . . 5550 1 4 . 1 1 10 10 GLU N N 15 2.63 . . . . . . . . 5550 1 5 . 1 1 11 11 ASP N N 15 2.34 . . . . . . . . 5550 1 6 . 1 1 12 12 ALA N N 15 2.68 . . . . . . . . 5550 1 7 . 1 1 14 14 ALA N N 15 4.33 . . . . . . . . 5550 1 8 . 1 1 15 15 GLU N N 15 4.63 . . . . . . . . 5550 1 9 . 1 1 16 16 ASP N N 15 6.29 . . . . . . . . 5550 1 10 . 1 1 17 17 LEU N N 15 8.26 . . . . . . . . 5550 1 11 . 1 1 18 18 ALA N N 15 10.42 . . . . . . . . 5550 1 12 . 1 1 19 19 ARG N N 15 10.2 . . . . . . . . 5550 1 13 . 1 1 20 20 TYR N N 15 12.35 . . . . . . . . 5550 1 14 . 1 1 21 21 TYR N N 15 11.36 . . . . . . . . 5550 1 15 . 1 1 22 22 SER N N 15 11.36 . . . . . . . . 5550 1 16 . 1 1 23 23 ALA N N 15 9.8 . . . . . . . . 5550 1 17 . 1 1 24 24 LEU N N 15 11.76 . . . . . . . . 5550 1 18 . 1 1 25 25 ARG N N 15 10.53 . . . . . . . . 5550 1 19 . 1 1 26 26 HIS N N 15 9.26 . . . . . . . . 5550 1 20 . 1 1 27 27 TYR N N 15 9.8 . . . . . . . . 5550 1 21 . 1 1 28 28 ILE N N 15 11.36 . . . . . . . . 5550 1 22 . 1 1 29 29 ASN N N 15 11.76 . . . . . . . . 5550 1 23 . 1 1 30 30 LEU N N 15 10.2 . . . . . . . . 5550 1 24 . 1 1 31 31 ILE N N 15 9.9 . . . . . . . . 5550 1 25 . 1 1 32 32 THR N N 15 10.75 . . . . . . . . 5550 1 26 . 1 1 33 33 ARG N N 15 9.43 . . . . . . . . 5550 1 27 . 1 1 34 34 GLN N N 15 8.85 . . . . . . . . 5550 1 28 . 1 1 35 35 ARG N N 15 6.9 . . . . . . . . 5550 1 29 . 1 1 36 36 TYR N N 15 6.62 . . . . . . . . 5550 1 stop_ save_ save_T2_600_micelles _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_600_micelles _Heteronucl_T2_list.Entry_ID 5550 _Heteronucl_T2_list.ID 2 _Heteronucl_T2_list.Sample_condition_list_ID 1 _Heteronucl_T2_list.Sample_condition_list_label $Condition_1 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nx _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID . . 1 $sample_1 . 5550 2 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 6 6 ASP N N 15 1.84 . . . . . . . . 5550 2 2 . 1 1 7 7 ASN N N 15 1.95 . . . . . . . . 5550 2 3 . 1 1 9 9 GLY N N 15 2.35 . . . . . . . . 5550 2 4 . 1 1 10 10 GLU N N 15 2.69 . . . . . . . . 5550 2 5 . 1 1 11 11 ASP N N 15 2.64 . . . . . . . . 5550 2 6 . 1 1 12 12 ALA N N 15 3.14 . . . . . . . . 5550 2 7 . 1 1 14 14 ALA N N 15 5.41 . . . . . . . . 5550 2 8 . 1 1 15 15 GLU N N 15 4.18 . . . . . . . . 5550 2 9 . 1 1 16 16 ASP N N 15 7.58 . . . . . . . . 5550 2 10 . 1 1 17 17 LEU N N 15 9.17 . . . . . . . . 5550 2 11 . 1 1 18 18 ALA N N 15 9.8 . . . . . . . . 5550 2 12 . 1 1 19 19 ARG N N 15 11.76 . . . . . . . . 5550 2 13 . 1 1 20 20 TYR N N 15 13.33 . . . . . . . . 5550 2 14 . 1 1 21 21 TYR N N 15 10.64 . . . . . . . . 5550 2 15 . 1 1 22 22 SER N N 15 12.82 . . . . . . . . 5550 2 16 . 1 1 23 23 ALA N N 15 12.35 . . . . . . . . 5550 2 17 . 1 1 24 24 LEU N N 15 11.24 . . . . . . . . 5550 2 18 . 1 1 25 25 ARG N N 15 12.35 . . . . . . . . 5550 2 19 . 1 1 26 26 HIS N N 15 10.64 . . . . . . . . 5550 2 20 . 1 1 27 27 TYR N N 15 13.16 . . . . . . . . 5550 2 21 . 1 1 28 28 ILE N N 15 11.36 . . . . . . . . 5550 2 22 . 1 1 29 29 ASN N N 15 13.51 . . . . . . . . 5550 2 23 . 1 1 30 30 LEU N N 15 9.71 . . . . . . . . 5550 2 24 . 1 1 31 31 ILE N N 15 10.31 . . . . . . . . 5550 2 25 . 1 1 32 32 THR N N 15 11.76 . . . . . . . . 5550 2 26 . 1 1 33 33 ARG N N 15 11.36 . . . . . . . . 5550 2 27 . 1 1 34 34 GLN N N 15 9.35 . . . . . . . . 5550 2 28 . 1 1 35 35 ARG N N 15 6.29 . . . . . . . . 5550 2 29 . 1 1 36 36 TYR N N 15 7.19 . . . . . . . . 5550 2 stop_ save_ save_T2_500_solution _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_500_solution _Heteronucl_T2_list.Entry_ID 5550 _Heteronucl_T2_list.ID 3 _Heteronucl_T2_list.Sample_condition_list_ID 2 _Heteronucl_T2_list.Sample_condition_list_label $Condition_2 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nx _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID . . 2 $sample_2 . 5550 3 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 SER N N 15 1.2 . . . . . . . . 5550 3 2 . 1 1 4 4 LYS N N 15 1.89 . . . . . . . . 5550 3 3 . 1 1 6 6 ASP N N 15 1.8 . . . . . . . . 5550 3 4 . 1 1 7 7 ASN N N 15 3.02 . . . . . . . . 5550 3 5 . 1 1 9 9 GLY N N 15 1.93 . . . . . . . . 5550 3 6 . 1 1 10 10 GLU N N 15 2.13 . . . . . . . . 5550 3 7 . 1 1 11 11 ASP N N 15 2.91 . . . . . . . . 5550 3 8 . 1 1 12 12 ALA N N 15 2.27 . . . . . . . . 5550 3 9 . 1 1 14 14 ALA N N 15 6.41 . . . . . . . . 5550 3 10 . 1 1 15 15 GLU N N 15 3.91 . . . . . . . . 5550 3 11 . 1 1 16 16 ASP N N 15 3.13 . . . . . . . . 5550 3 12 . 1 1 17 17 LEU N N 15 6.99 . . . . . . . . 5550 3 13 . 1 1 18 18 ALA N N 15 5.75 . . . . . . . . 5550 3 14 . 1 1 19 19 ARG N N 15 5.18 . . . . . . . . 5550 3 15 . 1 1 20 20 TYR N N 15 5.21 . . . . . . . . 5550 3 16 . 1 1 21 21 TYR N N 15 5.56 . . . . . . . . 5550 3 17 . 1 1 22 22 SER N N 15 7.41 . . . . . . . . 5550 3 18 . 1 1 23 23 ALA N N 15 4.88 . . . . . . . . 5550 3 19 . 1 1 24 24 LEU N N 15 9.26 . . . . . . . . 5550 3 20 . 1 1 25 25 ARG N N 15 5.71 . . . . . . . . 5550 3 21 . 1 1 26 26 HIS N N 15 5.24 . . . . . . . . 5550 3 22 . 1 1 27 27 TYR N N 15 9.8 . . . . . . . . 5550 3 23 . 1 1 28 28 ILE N N 15 10.2 . . . . . . . . 5550 3 24 . 1 1 29 29 ASN N N 15 6.54 . . . . . . . . 5550 3 25 . 1 1 30 30 LEU N N 15 7.75 . . . . . . . . 5550 3 26 . 1 1 31 31 ILE N N 15 8.77 . . . . . . . . 5550 3 27 . 1 1 32 32 THR N N 15 22.22 . . . . . . . . 5550 3 28 . 1 1 33 33 ARG N N 15 4.85 . . . . . . . . 5550 3 29 . 1 1 34 34 GLN N N 15 4.48 . . . . . . . . 5550 3 30 . 1 1 35 35 ARG N N 15 3.02 . . . . . . . . 5550 3 31 . 1 1 36 36 TYR N N 15 1.84 . . . . . . . . 5550 3 stop_ save_ save_T2_600_solution _Heteronucl_T2_list.Sf_category heteronucl_T2_relaxation _Heteronucl_T2_list.Sf_framecode T2_600_solution _Heteronucl_T2_list.Entry_ID 5550 _Heteronucl_T2_list.ID 4 _Heteronucl_T2_list.Sample_condition_list_ID 2 _Heteronucl_T2_list.Sample_condition_list_label $Condition_2 _Heteronucl_T2_list.Temp_calibration_method . _Heteronucl_T2_list.Temp_control_method . _Heteronucl_T2_list.Spectrometer_frequency_1H 500 _Heteronucl_T2_list.T2_coherence_type Nx _Heteronucl_T2_list.T2_val_units s-1 _Heteronucl_T2_list.Rex_units . _Heteronucl_T2_list.Details . _Heteronucl_T2_list.Text_data_format . _Heteronucl_T2_list.Text_data . loop_ _Heteronucl_T2_experiment.Experiment_ID _Heteronucl_T2_experiment.Experiment_name _Heteronucl_T2_experiment.Sample_ID _Heteronucl_T2_experiment.Sample_label _Heteronucl_T2_experiment.Sample_state _Heteronucl_T2_experiment.Entry_ID _Heteronucl_T2_experiment.Heteronucl_T2_list_ID . . 2 $sample_2 . 5550 4 stop_ loop_ _T2.ID _T2.Assembly_atom_ID _T2.Entity_assembly_ID _T2.Entity_ID _T2.Comp_index_ID _T2.Seq_ID _T2.Comp_ID _T2.Atom_ID _T2.Atom_type _T2.Atom_isotope_number _T2.T2_val _T2.T2_val_err _T2.Rex_val _T2.Rex_err _T2.Resonance_ID _T2.Auth_entity_assembly_ID _T2.Auth_seq_ID _T2.Auth_comp_ID _T2.Auth_atom_ID _T2.Entry_ID _T2.Heteronucl_T2_list_ID 1 . 1 1 3 3 SER N N 15 1.21 . . . . . . . . 5550 4 2 . 1 1 4 4 LYS N N 15 2.22 . . . . . . . . 5550 4 3 . 1 1 6 6 ASP N N 15 2.04 . . . . . . . . 5550 4 4 . 1 1 7 7 ASN N N 15 3.3 . . . . . . . . 5550 4 5 . 1 1 9 9 GLY N N 15 2.12 . . . . . . . . 5550 4 6 . 1 1 10 10 GLU N N 15 2.41 . . . . . . . . 5550 4 7 . 1 1 11 11 ASP N N 15 3.77 . . . . . . . . 5550 4 8 . 1 1 12 12 ALA N N 15 1.78 . . . . . . . . 5550 4 9 . 1 1 14 14 ALA N N 15 7.63 . . . . . . . . 5550 4 10 . 1 1 15 15 GLU N N 15 3.91 . . . . . . . . 5550 4 11 . 1 1 16 16 ASP N N 15 3.1 . . . . . . . . 5550 4 12 . 1 1 17 17 LEU N N 15 10.75 . . . . . . . . 5550 4 13 . 1 1 18 18 ALA N N 15 6.1 . . . . . . . . 5550 4 14 . 1 1 19 19 ARG N N 15 4.52 . . . . . . . . 5550 4 15 . 1 1 20 20 TYR N N 15 5.52 . . . . . . . . 5550 4 16 . 1 1 21 21 TYR N N 15 8.62 . . . . . . . . 5550 4 17 . 1 1 22 22 SER N N 15 7.75 . . . . . . . . 5550 4 18 . 1 1 23 23 ALA N N 15 4.95 . . . . . . . . 5550 4 19 . 1 1 24 24 LEU N N 15 10.53 . . . . . . . . 5550 4 20 . 1 1 25 25 ARG N N 15 6.02 . . . . . . . . 5550 4 21 . 1 1 26 26 HIS N N 15 5.81 . . . . . . . . 5550 4 22 . 1 1 27 27 TYR N N 15 14.29 . . . . . . . . 5550 4 23 . 1 1 29 29 ASN N N 15 7.94 . . . . . . . . 5550 4 24 . 1 1 32 32 THR N N 15 37.04 . . . . . . . . 5550 4 25 . 1 1 33 33 ARG N N 15 5.29 . . . . . . . . 5550 4 26 . 1 1 34 34 GLN N N 15 4.98 . . . . . . . . 5550 4 27 . 1 1 35 35 ARG N N 15 3.42 . . . . . . . . 5550 4 28 . 1 1 36 36 TYR N N 15 2.43 . . . . . . . . 5550 4 stop_ save_ ###################### # Order parameters # ###################### save_S2_parameters_set_1 _Order_parameter_list.Sf_category order_parameters _Order_parameter_list.Sf_framecode S2_parameters_set_1 _Order_parameter_list.Entry_ID 5550 _Order_parameter_list.ID 1 _Order_parameter_list.Sample_condition_list_ID 1 _Order_parameter_list.Sample_condition_list_label $Condition_1 _Order_parameter_list.Tau_e_val_units ps _Order_parameter_list.Tau_f_val_units . _Order_parameter_list.Tau_s_val_units . _Order_parameter_list.Rex_field_strength . _Order_parameter_list.Rex_val_units . _Order_parameter_list.Details . _Order_parameter_list.Text_data_format . _Order_parameter_list.Text_data . loop_ _Order_parameter_experiment.Experiment_ID _Order_parameter_experiment.Experiment_name _Order_parameter_experiment.Sample_ID _Order_parameter_experiment.Sample_label _Order_parameter_experiment.Sample_state _Order_parameter_experiment.Entry_ID _Order_parameter_experiment.Order_parameter_list_ID . . 1 $sample_1 . 5550 1 stop_ loop_ _Order_param.ID _Order_param.Assembly_atom_ID _Order_param.Entity_assembly_ID _Order_param.Entity_ID _Order_param.Comp_index_ID _Order_param.Seq_ID _Order_param.Comp_ID _Order_param.Atom_ID _Order_param.Atom_type _Order_param.Atom_isotope_number _Order_param.Order_param_val _Order_param.Order_param_val_fit_err _Order_param.Tau_e_val _Order_param.Tau_e_val_fit_err _Order_param.Tau_f_val _Order_param.Tau_f_val_fit_err _Order_param.Tau_s_val _Order_param.Tau_s_val_fit_err _Order_param.Rex_val _Order_param.Rex_val_fit_err _Order_param.Model_free_sum_squared_errs _Order_param.Model_fit _Order_param.Sf2_val _Order_param.Sf2_val_fit_err _Order_param.Ss2_val _Order_param.Ss2_val_fit_err _Order_param.SH2_val _Order_param.SH2_val_fit_err _Order_param.SN2_val _Order_param.SN2_val_fit_err _Order_param.Resonance_ID _Order_param.Auth_entity_assembly_ID _Order_param.Auth_seq_ID _Order_param.Auth_comp_ID _Order_param.Auth_atom_ID _Order_param.Entry_ID _Order_param.Order_parameter_list_ID 1 . 1 1 9 9 GLY N N 15 0.06 0.02 635 47 . . . . . . . . . . . . . . . . . . . . . 5550 1 2 . 1 1 10 10 GLU N N 15 0.11 0.01 776 40 . . . . . . . . . . . . . . . . . . . . . 5550 1 3 . 1 1 11 11 ASP N N 15 0.09 0.01 839 40 . . . . . . . . . . . . . . . . . . . . . 5550 1 4 . 1 1 12 12 ALA N N 15 0.13 0.01 823 37 . . . . . . . . . . . . . . . . . . . . . 5550 1 5 . 1 1 14 14 ALA N N 15 0.27 0.01 855 31 . . . . . . . . . . . . . . . . . . . . . 5550 1 6 . 1 1 15 15 GLU N N 15 0.28 0.01 1218 25 . . . . . . . . . . . . . . . . . . . . . 5550 1 7 . 1 1 16 16 ASP N N 15 0.44 0.02 1356 95 . . . . . . . . . . . . . . . . . . . . . 5550 1 8 . 1 1 17 17 LEU N N 15 0.63 0.04 1300 293 . . . . . . . . . . . . . . . . . . . . . 5550 1 9 . 1 1 18 18 ALA N N 15 0.82 0.02 . . . . . . . . . . . . . . . . . . . . . . . 5550 1 10 . 1 1 19 19 ARG N N 15 0.83 0.02 . . . . . . . . . . . . . . . . . . . . . . . 5550 1 11 . 1 1 20 20 TYR N N 15 0.82 0.03 70 25 . . . . . . . . . . . . . . . . . . . . . 5550 1 12 . 1 1 21 21 TYR N N 15 0.76 0.03 . . . . . . . . . . . . . . . . . . . . . . . 5550 1 13 . 1 1 22 22 SER N N 15 0.82 0.02 31 23 . . . . . . . . . . . . . . . . . . . . . 5550 1 14 . 1 1 23 23 ALA N N 15 0.85 0.03 . . . . . . . . . . . . . . . . . . . . . . . 5550 1 15 . 1 1 24 24 LEU N N 15 0.78 0.03 . . . . . . . . . . . . . . . . . . . . . . . 5550 1 16 . 1 1 25 25 ARG N N 15 0.81 0.03 . . . . . . . . . . . . . . . . . . . . . . . 5550 1 17 . 1 1 26 26 HIS N N 15 0.79 0.03 . . . . . . . . . . . . . . . . . . . . . . . 5550 1 18 . 1 1 27 27 TYR N N 15 0.84 0.03 . . . . . . . . . . . . . . . . . . . . . . . 5550 1 19 . 1 1 28 28 ILE N N 15 0.88 0.03 . . . . . . . . . . . . . . . . . . . . . . . 5550 1 20 . 1 1 29 29 ASN N N 15 0.86 0.03 55 34 . . . . . . . . . . . . . . . . . . . . . 5550 1 21 . 1 1 30 30 LEU N N 15 0.82 0.02 . . . . . . . . . . . . . . . . . . . . . . . 5550 1 22 . 1 1 31 31 ILE N N 15 0.76 0.03 51 18 . . . . . . . . . . . . . . . . . . . . . 5550 1 23 . 1 1 32 32 THR N N 15 0.86 0.05 . . . . . . . . . . . . . . . . . . . . . . . 5550 1 24 . 1 1 33 33 ARG N N 15 0.8 0.02 67 23 . . . . . . . . . . . . . . . . . . . . . 5550 1 25 . 1 1 34 34 GLN N N 15 0.64 0.04 1829 349 . . . . . . . . . . . . . . . . . . . . . 5550 1 26 . 1 1 35 35 ARG N N 15 0.46 0.03 1674 162 . . . . . . . . . . . . . . . . . . . . . 5550 1 27 . 1 1 36 36 TYR N N 15 0.46 0.02 1439 117 . . . . . . . . . . . . . . . . . . . . . 5550 1 stop_ save_