data_6301 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6301 _Entry.Title ; NMR solution structure of a designed heterodimeric leucine zipper ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-08-26 _Entry.Accession_date 2004-08-26 _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 D. Marti . N. . 6301 2 H. Bosshard . R. . 6301 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 6301 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 73 6301 '1H chemical shifts' 392 6301 'coupling constants' 57 6301 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID . . . 2008-07-16 . update BMRB 'Updating non-standard residue' 6301 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1U2U 'BMRB Entry Tracking System' 6301 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6301 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15449933 _Citation.Full_citation . _Citation.Title ; Inverse electrostatic effect: electrostatic repulsion in the unfolded state stabilizes a leucine zipper ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 39 _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 12436 _Citation.Page_last 12447 _Citation.Year 2004 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 D. Marti . N. . 6301 1 2 H. Bosshard . R. . 6301 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'COILED COIL' 6301 1 'ELECTROSTATIC INTERACTIONS' 6301 1 'INTER-HELICAL ION PAIRING' 6301 1 'LEUCINE ZIPPER' 6301 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_AB_LEUCINE_ZIPPER _Assembly.Sf_category assembly _Assembly.Sf_framecode system_AB_LEUCINE_ZIPPER _Assembly.Entry_ID 6301 _Assembly.ID 1 _Assembly.Name 'DESIGNED HETERODIMERIC LEUCINE ZIPPER' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID heterodimer 6301 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 'ACIDIC CHAIN' 1 $CHAIN_A . . . native . . . . . 6301 1 2 'BASIC CHAIN' 2 $CHAIN_B . . . native . . . . . 6301 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 1U2U . 'Nmr Solution Structure Of A Designed Heterodimeric Leucine Zipper' . . . . 6301 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'AB LEUCINE ZIPPER' abbreviation 6301 1 'DESIGNED HETERODIMERIC LEUCINE ZIPPER' system 6301 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CHAIN_A _Entity.Sf_category entity _Entity.Sf_framecode CHAIN_A _Entity.Entry_ID 6301 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'LEUCINE ZIPPER CHAIN A' _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 ; XEVAQLEKEVAQLEAENYQL EQEVAQLEHEGX ; _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 32 _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 3496 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'N- AND C-TERMINI ARE ACETYLATED AND AMIDATED, RESPECTIVELY' _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 PDB 1U2U . "Nmr Solution Structure Of A Designed Heterodimeric Leucine Zipper" . . . . . 93.33 32 100.00 100.00 1.12e-07 . . . . 6301 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CHAIN A' abbreviation 6301 1 'LEUCINE ZIPPER CHAIN A' common 6301 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 . ACE . 6301 1 2 . GLU . 6301 1 3 . VAL . 6301 1 4 . ALA . 6301 1 5 . GLN . 6301 1 6 . LEU . 6301 1 7 . GLU . 6301 1 8 . LYS . 6301 1 9 . GLU . 6301 1 10 . VAL . 6301 1 11 . ALA . 6301 1 12 . GLN . 6301 1 13 . LEU . 6301 1 14 . GLU . 6301 1 15 . ALA . 6301 1 16 . GLU . 6301 1 17 . ASN . 6301 1 18 . TYR . 6301 1 19 . GLN . 6301 1 20 . LEU . 6301 1 21 . GLU . 6301 1 22 . GLN . 6301 1 23 . GLU . 6301 1 24 . VAL . 6301 1 25 . ALA . 6301 1 26 . GLN . 6301 1 27 . LEU . 6301 1 28 . GLU . 6301 1 29 . HIS . 6301 1 30 . GLU . 6301 1 31 . GLY . 6301 1 32 . NH2 . 6301 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 6301 1 . GLU 2 2 6301 1 . VAL 3 3 6301 1 . ALA 4 4 6301 1 . GLN 5 5 6301 1 . LEU 6 6 6301 1 . GLU 7 7 6301 1 . LYS 8 8 6301 1 . GLU 9 9 6301 1 . VAL 10 10 6301 1 . ALA 11 11 6301 1 . GLN 12 12 6301 1 . LEU 13 13 6301 1 . GLU 14 14 6301 1 . ALA 15 15 6301 1 . GLU 16 16 6301 1 . ASN 17 17 6301 1 . TYR 18 18 6301 1 . GLN 19 19 6301 1 . LEU 20 20 6301 1 . GLU 21 21 6301 1 . GLN 22 22 6301 1 . GLU 23 23 6301 1 . VAL 24 24 6301 1 . ALA 25 25 6301 1 . GLN 26 26 6301 1 . LEU 27 27 6301 1 . GLU 28 28 6301 1 . HIS 29 29 6301 1 . GLU 30 30 6301 1 . GLY 31 31 6301 1 . NH2 32 32 6301 1 stop_ save_ save_CHAIN_B _Entity.Sf_category entity _Entity.Sf_framecode CHAIN_B _Entity.Entry_ID 6301 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name 'LEUCINE ZIPPER CHAIN B' _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 ; XEVQALKKRVQALKARNYAL KQKVQALRHKGX ; _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 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3515 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'N- AND C-TERMINI ARE ACETYLATED AND AMIDATED, RESPECTIVELY' _Entity.DB_query_date 2008-03-24 _Entity.DB_query_revised_last_date 2008-01-16 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 . . PDB 1U2U . 'B Chain B, Nmr Solution Structure Of ADesigned Heterodimeric Leucine Zipper' . . . . . 100.00 30 100 100 6e-07 . . . . 6301 2 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'CHAIN B' abbreviation 6301 2 'LEUCINE ZIPPER CHAIN B' common 6301 2 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 . ACE . 6301 2 2 . GLU . 6301 2 3 . VAL . 6301 2 4 . GLN . 6301 2 5 . ALA . 6301 2 6 . LEU . 6301 2 7 . LYS . 6301 2 8 . LYS . 6301 2 9 . ARG . 6301 2 10 . VAL . 6301 2 11 . GLN . 6301 2 12 . ALA . 6301 2 13 . LEU . 6301 2 14 . LYS . 6301 2 15 . ALA . 6301 2 16 . ARG . 6301 2 17 . ASN . 6301 2 18 . TYR . 6301 2 19 . ALA . 6301 2 20 . LEU . 6301 2 21 . LYS . 6301 2 22 . GLN . 6301 2 23 . LYS . 6301 2 24 . VAL . 6301 2 25 . GLN . 6301 2 26 . ALA . 6301 2 27 . LEU . 6301 2 28 . ARG . 6301 2 29 . HIS . 6301 2 30 . LYS . 6301 2 31 . GLY . 6301 2 32 . NH2 . 6301 2 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ACE 1 1 6301 2 . GLU 2 2 6301 2 . VAL 3 3 6301 2 . GLN 4 4 6301 2 . ALA 5 5 6301 2 . LEU 6 6 6301 2 . LYS 7 7 6301 2 . LYS 8 8 6301 2 . ARG 9 9 6301 2 . VAL 10 10 6301 2 . GLN 11 11 6301 2 . ALA 12 12 6301 2 . LEU 13 13 6301 2 . LYS 14 14 6301 2 . ALA 15 15 6301 2 . ARG 16 16 6301 2 . ASN 17 17 6301 2 . TYR 18 18 6301 2 . ALA 19 19 6301 2 . LEU 20 20 6301 2 . LYS 21 21 6301 2 . GLN 22 22 6301 2 . LYS 23 23 6301 2 . VAL 24 24 6301 2 . GLN 25 25 6301 2 . ALA 26 26 6301 2 . LEU 27 27 6301 2 . ARG 28 28 6301 2 . HIS 29 29 6301 2 . LYS 30 30 6301 2 . GLY 31 31 6301 2 . NH2 32 32 6301 2 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 6301 _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 $CHAIN_A . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . 'designed on the basis of yeast GCN4' . . 6301 1 2 2 $CHAIN_B . 4932 organism . 'Saccharomyces cerevisiae' 'baker's yeast' . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . . . . . . 'designed on the basis of yeast GCN4' . . 6301 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 6301 _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 $CHAIN_A . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6301 1 2 2 $CHAIN_B . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6301 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ACE _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ACE _Chem_comp.Entry_ID 6301 _Chem_comp.ID ACE _Chem_comp.Provenance . _Chem_comp.Name 'ACETYL GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code ACE _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces ACU _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code ACE _Chem_comp.Number_atoms_all . _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 'C2 H4 O' _Chem_comp.Formula_weight 44.053 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code . _Chem_comp.Processing_site PDBE _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 11:44:25 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 CC=O SMILES CACTVS 3.341 6301 ACE CC=O SMILES 'OpenEye OEToolkits' 1.5.0 6301 ACE CC=O SMILES_CANONICAL CACTVS 3.341 6301 ACE CC=O SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6301 ACE IKHGUXGNUITLKF-UHFFFAOYSA-N InChIKey InChI 1.03 6301 ACE InChI=1S/C2H4O/c1-2-3/h2H,1H3 InChI InChI 1.03 6301 ACE O=CC SMILES ACDLabs 10.04 6301 ACE stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID acetaldehyde 'SYSTEMATIC NAME' ACDLabs 10.04 6301 ACE ethanal 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6301 ACE stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID C . C . . C . . N 0 . . . . no no . . . . 0.772 . -10.072 . 6.578 . -0.133 0.453 0.000 1 . 6301 ACE O . O . . O . . N 0 . . . . no no . . . . 1.973 . -10.223 . 6.862 . -1.113 -0.252 0.000 2 . 6301 ACE CH3 . CH3 . . C . . N 0 . . . . no no . . . . -0.322 . -10.677 . 7.405 . 1.241 -0.167 0.000 3 . 6301 ACE H . H . . H . . N 0 . . . . no no . . . . 0.685 . -9.453 . 5.669 . -0.240 1.528 0.000 4 . 6301 ACE H1 . H1 . . H . . N 0 . . . . no no . . . . -1.191 . -10.444 . 7.018 . 1.360 -0.785 0.890 5 . 6301 ACE H2 . H2 . . H . . N 0 . . . . no no . . . . -0.269 . -10.331 . 8.320 . 1.360 -0.785 -0.890 6 . 6301 ACE H3 . H3 . . H . . N 0 . . . . no no . . . . -0.221 . -11.652 . 7.418 . 1.995 0.620 0.000 7 . 6301 ACE stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . DOUB C O no N 1 . 6301 ACE 2 . SING C CH3 no N 2 . 6301 ACE 3 . SING C H no N 3 . 6301 ACE 4 . SING CH3 H1 no N 4 . 6301 ACE 5 . SING CH3 H2 no N 5 . 6301 ACE 6 . SING CH3 H3 no N 6 . 6301 ACE stop_ save_ save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 6301 _Chem_comp.ID NH2 _Chem_comp.Provenance . _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2008-10-14 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details . _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Mon Aug 1 10:18:50 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 InChI=1/H3N/h1H3 InChI InChI 1.02b 6301 NH2 N SMILES ACDLabs 10.04 6301 NH2 [NH2] SMILES CACTVS 3.341 6301 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 6301 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 6301 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 6301 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 6301 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 6301 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 6301 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 . 6301 NH2 HN1 . HN1 . . H . . N 0 . . . . no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 6301 NH2 HN2 . HN2 . . H . . N 0 . . . . no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 6301 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 . 6301 NH2 2 . SING N HN2 no N 2 . 6301 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6301 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'LEUCINE ZIPPER CHAIN A' . . . 1 $CHAIN_A . . 2.6 . . mM . . . . 6301 1 2 'LEUCINE ZIPPER CHAIN B' . . . 2 $CHAIN_B . . 2.6 . . mM . . . . 6301 1 3 NaCl . . . . . . . 10 . . mM . . . . 6301 1 4 H2O . . . . . . . 90 . . % . . . . 6301 1 5 D2O . . . . . . . 10 . . % . . . . 6301 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6301 _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 'ionic strength' 10 5 mM 6301 1 pH 5.7 0.03 n/a 6301 1 pressure 1 . atm 6301 1 temperature 310.00 0.5 K 6301 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6301 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.0 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data collection' 6301 1 stop_ save_ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 6301 _Software.ID 2 _Software.Name FELIX _Software.Version 2000 _Software.Details Accelrys loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6301 2 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 6301 _Software.ID 3 _Software.Name CNS _Software.Version 1.1 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6301 3 'structure solution' 6301 3 stop_ save_ save_PROCHECK _Software.Sf_category software _Software.Sf_framecode PROCHECK _Software.Entry_ID 6301 _Software.ID 4 _Software.Name Procheck _Software.Version 3.4.4 _Software.Details Laskowski loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6301 4 stop_ save_ save_WHAT_IF _Software.Sf_category software _Software.Sf_framecode WHAT_IF _Software.Entry_ID 6301 _Software.ID 5 _Software.Name WhatIF _Software.Version 19991018 _Software.Details Vriend loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6301 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6301 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model DRX _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 6301 _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 BRUKER DRX . 600 . . . 6301 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 6301 _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 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6301 1 2 '2D TOCSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6301 1 3 '2D NOESY' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6301 1 4 '2D 1H-15N HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6301 1 5 '2D 1H-13C HSQC' . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 6301 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 6301 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 . _NMR_spec_expt.Software_label . _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 6301 _NMR_spec_expt.ID 2 _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 . _NMR_spec_expt.Software_label . _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 6301 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 . _NMR_spec_expt.Software_label . _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 6301 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 . _NMR_spec_expt.Software_label . _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_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6301 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '2D 1H-15N HSQC' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 . _NMR_spec_expt.Software_label . _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_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6301 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '2D 1H-13C HSQC' _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 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _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 . _NMR_spec_expt.Software_label . _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 6301 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . 1 $entry_citation . . 1 $entry_citation 6301 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect 0.101329 . . . 1 $entry_citation . . 1 $entry_citation 6301 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 6301 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6301 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 GLU H H 1 8.378 0.01 . 1 . . . . . . . . 6301 1 2 . 1 1 2 2 GLU HA H 1 4.166 0.01 . 1 . . . . . . . . 6301 1 3 . 1 1 2 2 GLU HB2 H 1 2.048 0.01 . 2 . . . . . . . . 6301 1 4 . 1 1 2 2 GLU HB3 H 1 2.048 0.01 . 2 . . . . . . . . 6301 1 5 . 1 1 2 2 GLU HG2 H 1 2.264 0.01 . 2 . . . . . . . . 6301 1 6 . 1 1 2 2 GLU HG3 H 1 2.341 0.01 . 2 . . . . . . . . 6301 1 7 . 1 1 2 2 GLU N N 15 127.083 0.01 . 1 . . . . . . . . 6301 1 8 . 1 1 3 3 VAL H H 1 8.287 0.01 . 1 . . . . . . . . 6301 1 9 . 1 1 3 3 VAL HA H 1 3.538 0.01 . 1 . . . . . . . . 6301 1 10 . 1 1 3 3 VAL HB H 1 2.032 0.01 . 1 . . . . . . . . 6301 1 11 . 1 1 3 3 VAL HG11 H 1 0.872 0.01 . 1 . . . . . . . . 6301 1 12 . 1 1 3 3 VAL HG12 H 1 0.872 0.01 . 1 . . . . . . . . 6301 1 13 . 1 1 3 3 VAL HG13 H 1 0.872 0.01 . 1 . . . . . . . . 6301 1 14 . 1 1 3 3 VAL HG21 H 1 1.010 0.01 . 1 . . . . . . . . 6301 1 15 . 1 1 3 3 VAL HG22 H 1 1.010 0.01 . 1 . . . . . . . . 6301 1 16 . 1 1 3 3 VAL HG23 H 1 1.010 0.01 . 1 . . . . . . . . 6301 1 17 . 1 1 3 3 VAL N N 15 118.961 0.01 . 1 . . . . . . . . 6301 1 18 . 1 1 4 4 ALA H H 1 8.030 0.01 . 1 . . . . . . . . 6301 1 19 . 1 1 4 4 ALA HA H 1 4.218 0.01 . 1 . . . . . . . . 6301 1 20 . 1 1 4 4 ALA HB1 H 1 1.463 0.01 . 1 . . . . . . . . 6301 1 21 . 1 1 4 4 ALA HB2 H 1 1.463 0.01 . 1 . . . . . . . . 6301 1 22 . 1 1 4 4 ALA HB3 H 1 1.463 0.01 . 1 . . . . . . . . 6301 1 23 . 1 1 4 4 ALA N N 15 120.652 0.01 . 1 . . . . . . . . 6301 1 24 . 1 1 5 5 GLN H H 1 7.749 0.01 . 1 . . . . . . . . 6301 1 25 . 1 1 5 5 GLN HA H 1 4.109 0.01 . 1 . . . . . . . . 6301 1 26 . 1 1 5 5 GLN HB2 H 1 2.226 0.01 . 1 . . . . . . . . 6301 1 27 . 1 1 5 5 GLN HB3 H 1 2.226 0.01 . 1 . . . . . . . . 6301 1 28 . 1 1 5 5 GLN HG2 H 1 2.478 0.01 . 1 . . . . . . . . 6301 1 29 . 1 1 5 5 GLN HG3 H 1 2.478 0.01 . 1 . . . . . . . . 6301 1 30 . 1 1 5 5 GLN HE21 H 1 7.619 0.01 . 1 . . . . . . . . 6301 1 31 . 1 1 5 5 GLN HE22 H 1 6.816 0.01 . 1 . . . . . . . . 6301 1 32 . 1 1 5 5 GLN N N 15 117.134 0.01 . 1 . . . . . . . . 6301 1 33 . 1 1 5 5 GLN NE2 N 15 111.743 0.01 . 1 . . . . . . . . 6301 1 34 . 1 1 6 6 LEU H H 1 8.217 0.01 . 1 . . . . . . . . 6301 1 35 . 1 1 6 6 LEU HA H 1 4.204 0.01 . 1 . . . . . . . . 6301 1 36 . 1 1 6 6 LEU HB2 H 1 1.348 0.01 . 4 . . . . . . . . 6301 1 37 . 1 1 6 6 LEU HB3 H 1 2.108 0.01 . 2 . . . . . . . . 6301 1 38 . 1 1 6 6 LEU HG H 1 1.461 0.01 . 4 . . . . . . . . 6301 1 39 . 1 1 6 6 LEU HD11 H 1 0.942 0.01 . 1 . . . . . . . . 6301 1 40 . 1 1 6 6 LEU HD12 H 1 0.942 0.01 . 1 . . . . . . . . 6301 1 41 . 1 1 6 6 LEU HD13 H 1 0.942 0.01 . 1 . . . . . . . . 6301 1 42 . 1 1 6 6 LEU HD21 H 1 0.942 0.01 . 1 . . . . . . . . 6301 1 43 . 1 1 6 6 LEU HD22 H 1 0.942 0.01 . 1 . . . . . . . . 6301 1 44 . 1 1 6 6 LEU HD23 H 1 0.942 0.01 . 1 . . . . . . . . 6301 1 45 . 1 1 6 6 LEU N N 15 121.469 0.01 . 1 . . . . . . . . 6301 1 46 . 1 1 7 7 GLU H H 1 8.835 0.01 . 1 . . . . . . . . 6301 1 47 . 1 1 7 7 GLU HA H 1 3.898 0.01 . 1 . . . . . . . . 6301 1 48 . 1 1 7 7 GLU HB2 H 1 1.989 0.01 . 2 . . . . . . . . 6301 1 49 . 1 1 7 7 GLU HB3 H 1 2.222 0.01 . 2 . . . . . . . . 6301 1 50 . 1 1 7 7 GLU HG2 H 1 2.619 0.01 . 1 . . . . . . . . 6301 1 51 . 1 1 7 7 GLU HG3 H 1 2.619 0.01 . 1 . . . . . . . . 6301 1 52 . 1 1 7 7 GLU N N 15 117.997 0.01 . 1 . . . . . . . . 6301 1 53 . 1 1 8 8 LYS H H 1 7.661 0.01 . 1 . . . . . . . . 6301 1 54 . 1 1 8 8 LYS HA H 1 4.159 0.01 . 1 . . . . . . . . 6301 1 55 . 1 1 8 8 LYS HB2 H 1 1.856 0.01 . 1 . . . . . . . . 6301 1 56 . 1 1 8 8 LYS HB3 H 1 1.856 0.01 . 1 . . . . . . . . 6301 1 57 . 1 1 8 8 LYS HG2 H 1 1.413 0.01 . 1 . . . . . . . . 6301 1 58 . 1 1 8 8 LYS HG3 H 1 1.413 0.01 . 1 . . . . . . . . 6301 1 59 . 1 1 8 8 LYS HD2 H 1 1.665 0.01 . 2 . . . . . . . . 6301 1 60 . 1 1 8 8 LYS HD3 H 1 1.729 0.01 . 2 . . . . . . . . 6301 1 61 . 1 1 8 8 LYS HE2 H 1 3.006 0.01 . 1 . . . . . . . . 6301 1 62 . 1 1 8 8 LYS HE3 H 1 3.006 0.01 . 1 . . . . . . . . 6301 1 63 . 1 1 8 8 LYS N N 15 120.349 0.01 . 1 . . . . . . . . 6301 1 64 . 1 1 9 9 GLU H H 1 7.971 0.01 . 1 . . . . . . . . 6301 1 65 . 1 1 9 9 GLU HA H 1 4.114 0.01 . 1 . . . . . . . . 6301 1 66 . 1 1 9 9 GLU HB2 H 1 2.201 0.01 . 2 . . . . . . . . 6301 1 67 . 1 1 9 9 GLU HB3 H 1 2.257 0.01 . 2 . . . . . . . . 6301 1 68 . 1 1 9 9 GLU HG2 H 1 2.508 0.01 . 1 . . . . . . . . 6301 1 69 . 1 1 9 9 GLU HG3 H 1 2.508 0.01 . 1 . . . . . . . . 6301 1 70 . 1 1 9 9 GLU N N 15 121.776 0.01 . 1 . . . . . . . . 6301 1 71 . 1 1 10 10 VAL H H 1 8.568 0.01 . 1 . . . . . . . . 6301 1 72 . 1 1 10 10 VAL HA H 1 3.468 0.01 . 1 . . . . . . . . 6301 1 73 . 1 1 10 10 VAL HB H 1 2.197 0.01 . 1 . . . . . . . . 6301 1 74 . 1 1 10 10 VAL HG11 H 1 0.881 0.01 . 1 . . . . . . . . 6301 1 75 . 1 1 10 10 VAL HG12 H 1 0.881 0.01 . 1 . . . . . . . . 6301 1 76 . 1 1 10 10 VAL HG13 H 1 0.881 0.01 . 1 . . . . . . . . 6301 1 77 . 1 1 10 10 VAL HG21 H 1 1.035 0.01 . 1 . . . . . . . . 6301 1 78 . 1 1 10 10 VAL HG22 H 1 1.035 0.01 . 1 . . . . . . . . 6301 1 79 . 1 1 10 10 VAL HG23 H 1 1.035 0.01 . 1 . . . . . . . . 6301 1 80 . 1 1 10 10 VAL N N 15 118.611 0.01 . 1 . . . . . . . . 6301 1 81 . 1 1 11 11 ALA H H 1 7.657 0.01 . 1 . . . . . . . . 6301 1 82 . 1 1 11 11 ALA HA H 1 4.203 0.01 . 1 . . . . . . . . 6301 1 83 . 1 1 11 11 ALA HB1 H 1 1.553 0.01 . 1 . . . . . . . . 6301 1 84 . 1 1 11 11 ALA HB2 H 1 1.553 0.01 . 1 . . . . . . . . 6301 1 85 . 1 1 11 11 ALA HB3 H 1 1.553 0.01 . 1 . . . . . . . . 6301 1 86 . 1 1 11 11 ALA N N 15 119.764 0.01 . 1 . . . . . . . . 6301 1 87 . 1 1 12 12 GLN H H 1 8.227 0.01 . 1 . . . . . . . . 6301 1 88 . 1 1 12 12 GLN HA H 1 4.141 0.01 . 1 . . . . . . . . 6301 1 89 . 1 1 12 12 GLN HB2 H 1 2.232 0.01 . 2 . . . . . . . . 6301 1 90 . 1 1 12 12 GLN HB3 H 1 2.292 0.01 . 2 . . . . . . . . 6301 1 91 . 1 1 12 12 GLN HG2 H 1 2.434 0.01 . 2 . . . . . . . . 6301 1 92 . 1 1 12 12 GLN HG3 H 1 2.593 0.01 . 2 . . . . . . . . 6301 1 93 . 1 1 12 12 GLN HE21 H 1 7.533 0.01 . 1 . . . . . . . . 6301 1 94 . 1 1 12 12 GLN HE22 H 1 6.771 0.01 . 1 . . . . . . . . 6301 1 95 . 1 1 12 12 GLN N N 15 118.675 0.01 . 1 . . . . . . . . 6301 1 96 . 1 1 12 12 GLN NE2 N 15 110.957 0.01 . 1 . . . . . . . . 6301 1 97 . 1 1 13 13 LEU H H 1 8.486 0.01 . 1 . . . . . . . . 6301 1 98 . 1 1 13 13 LEU HA H 1 4.075 0.01 . 1 . . . . . . . . 6301 1 99 . 1 1 13 13 LEU HB2 H 1 1.291 0.01 . 4 . . . . . . . . 6301 1 100 . 1 1 13 13 LEU HB3 H 1 2.116 0.01 . 2 . . . . . . . . 6301 1 101 . 1 1 13 13 LEU HG H 1 1.291 0.01 . 4 . . . . . . . . 6301 1 102 . 1 1 13 13 LEU HD11 H 1 0.874 0.01 . 2 . . . . . . . . 6301 1 103 . 1 1 13 13 LEU HD12 H 1 0.874 0.01 . 2 . . . . . . . . 6301 1 104 . 1 1 13 13 LEU HD13 H 1 0.874 0.01 . 2 . . . . . . . . 6301 1 105 . 1 1 13 13 LEU HD21 H 1 0.984 0.01 . 2 . . . . . . . . 6301 1 106 . 1 1 13 13 LEU HD22 H 1 0.984 0.01 . 2 . . . . . . . . 6301 1 107 . 1 1 13 13 LEU HD23 H 1 0.984 0.01 . 2 . . . . . . . . 6301 1 108 . 1 1 13 13 LEU N N 15 121.173 0.01 . 1 . . . . . . . . 6301 1 109 . 1 1 14 14 GLU H H 1 8.970 0.01 . 1 . . . . . . . . 6301 1 110 . 1 1 14 14 GLU HA H 1 4.033 0.01 . 1 . . . . . . . . 6301 1 111 . 1 1 14 14 GLU HB2 H 1 1.975 0.01 . 2 . . . . . . . . 6301 1 112 . 1 1 14 14 GLU HB3 H 1 2.195 0.01 . 2 . . . . . . . . 6301 1 113 . 1 1 14 14 GLU HG2 H 1 2.235 0.01 . 2 . . . . . . . . 6301 1 114 . 1 1 14 14 GLU HG3 H 1 2.653 0.01 . 2 . . . . . . . . 6301 1 115 . 1 1 14 14 GLU N N 15 118.931 0.01 . 1 . . . . . . . . 6301 1 116 . 1 1 15 15 ALA H H 1 7.721 0.01 . 1 . . . . . . . . 6301 1 117 . 1 1 15 15 ALA HA H 1 4.332 0.01 . 1 . . . . . . . . 6301 1 118 . 1 1 15 15 ALA HB1 H 1 1.610 0.01 . 1 . . . . . . . . 6301 1 119 . 1 1 15 15 ALA HB2 H 1 1.610 0.01 . 1 . . . . . . . . 6301 1 120 . 1 1 15 15 ALA HB3 H 1 1.610 0.01 . 1 . . . . . . . . 6301 1 121 . 1 1 15 15 ALA N N 15 121.493 0.01 . 1 . . . . . . . . 6301 1 122 . 1 1 16 16 GLU H H 1 8.408 0.01 . 1 . . . . . . . . 6301 1 123 . 1 1 16 16 GLU HA H 1 4.116 0.01 . 1 . . . . . . . . 6301 1 124 . 1 1 16 16 GLU HB2 H 1 2.051 0.01 . 2 . . . . . . . . 6301 1 125 . 1 1 16 16 GLU HB3 H 1 2.195 0.01 . 2 . . . . . . . . 6301 1 126 . 1 1 16 16 GLU HG2 H 1 2.509 0.01 . 1 . . . . . . . . 6301 1 127 . 1 1 16 16 GLU HG3 H 1 2.509 0.01 . 1 . . . . . . . . 6301 1 128 . 1 1 16 16 GLU N N 15 120.281 0.01 . 1 . . . . . . . . 6301 1 129 . 1 1 17 17 ASN H H 1 9.057 0.01 . 1 . . . . . . . . 6301 1 130 . 1 1 17 17 ASN HA H 1 4.467 0.01 . 1 . . . . . . . . 6301 1 131 . 1 1 17 17 ASN HB2 H 1 3.110 0.01 . 1 . . . . . . . . 6301 1 132 . 1 1 17 17 ASN HB3 H 1 2.723 0.01 . 1 . . . . . . . . 6301 1 133 . 1 1 17 17 ASN HD21 H 1 7.460 0.01 . 1 . . . . . . . . 6301 1 134 . 1 1 17 17 ASN HD22 H 1 6.269 0.01 . 1 . . . . . . . . 6301 1 135 . 1 1 17 17 ASN N N 15 119.011 0.01 . 1 . . . . . . . . 6301 1 136 . 1 1 17 17 ASN ND2 N 15 102.326 0.01 . 1 . . . . . . . . 6301 1 137 . 1 1 18 18 TYR H H 1 7.986 0.01 . 1 . . . . . . . . 6301 1 138 . 1 1 18 18 TYR HA H 1 4.370 0.01 . 1 . . . . . . . . 6301 1 139 . 1 1 18 18 TYR HB2 H 1 3.199 0.01 . 2 . . . . . . . . 6301 1 140 . 1 1 18 18 TYR HB3 H 1 3.281 0.01 . 2 . . . . . . . . 6301 1 141 . 1 1 18 18 TYR HD1 H 1 7.219 0.01 . 1 . . . . . . . . 6301 1 142 . 1 1 18 18 TYR HD2 H 1 7.219 0.01 . 1 . . . . . . . . 6301 1 143 . 1 1 18 18 TYR HE1 H 1 6.829 0.01 . 1 . . . . . . . . 6301 1 144 . 1 1 18 18 TYR HE2 H 1 6.829 0.01 . 1 . . . . . . . . 6301 1 145 . 1 1 18 18 TYR N N 15 120.100 0.01 . 1 . . . . . . . . 6301 1 146 . 1 1 19 19 GLN H H 1 7.727 0.01 . 1 . . . . . . . . 6301 1 147 . 1 1 19 19 GLN HA H 1 3.979 0.01 . 1 . . . . . . . . 6301 1 148 . 1 1 19 19 GLN HB2 H 1 2.339 0.01 . 1 . . . . . . . . 6301 1 149 . 1 1 19 19 GLN HB3 H 1 2.339 0.01 . 1 . . . . . . . . 6301 1 150 . 1 1 19 19 GLN HG2 H 1 2.558 0.01 . 2 . . . . . . . . 6301 1 151 . 1 1 19 19 GLN HG3 H 1 2.633 0.01 . 2 . . . . . . . . 6301 1 152 . 1 1 19 19 GLN HE21 H 1 7.547 0.01 . 1 . . . . . . . . 6301 1 153 . 1 1 19 19 GLN HE22 H 1 6.859 0.01 . 1 . . . . . . . . 6301 1 154 . 1 1 19 19 GLN N N 15 118.444 0.01 . 1 . . . . . . . . 6301 1 155 . 1 1 19 19 GLN NE2 N 15 111.397 0.01 . 1 . . . . . . . . 6301 1 156 . 1 1 20 20 LEU H H 1 8.593 0.01 . 1 . . . . . . . . 6301 1 157 . 1 1 20 20 LEU HA H 1 4.167 0.01 . 1 . . . . . . . . 6301 1 158 . 1 1 20 20 LEU HB2 H 1 1.304 0.01 . 4 . . . . . . . . 6301 1 159 . 1 1 20 20 LEU HB3 H 1 2.176 0.01 . 2 . . . . . . . . 6301 1 160 . 1 1 20 20 LEU HG H 1 1.304 0.01 . 4 . . . . . . . . 6301 1 161 . 1 1 20 20 LEU HD11 H 1 0.914 0.01 . 2 . . . . . . . . 6301 1 162 . 1 1 20 20 LEU HD12 H 1 0.914 0.01 . 2 . . . . . . . . 6301 1 163 . 1 1 20 20 LEU HD13 H 1 0.914 0.01 . 2 . . . . . . . . 6301 1 164 . 1 1 20 20 LEU HD21 H 1 0.840 0.01 . 2 . . . . . . . . 6301 1 165 . 1 1 20 20 LEU HD22 H 1 0.840 0.01 . 2 . . . . . . . . 6301 1 166 . 1 1 20 20 LEU HD23 H 1 0.840 0.01 . 2 . . . . . . . . 6301 1 167 . 1 1 20 20 LEU N N 15 121.174 0.01 . 1 . . . . . . . . 6301 1 168 . 1 1 21 21 GLU H H 1 8.714 0.01 . 1 . . . . . . . . 6301 1 169 . 1 1 21 21 GLU HA H 1 3.852 0.01 . 1 . . . . . . . . 6301 1 170 . 1 1 21 21 GLU HB2 H 1 1.975 0.01 . 2 . . . . . . . . 6301 1 171 . 1 1 21 21 GLU HB3 H 1 2.260 0.01 . 2 . . . . . . . . 6301 1 172 . 1 1 21 21 GLU HG2 H 1 2.552 0.01 . 1 . . . . . . . . 6301 1 173 . 1 1 21 21 GLU HG3 H 1 2.552 0.01 . 1 . . . . . . . . 6301 1 174 . 1 1 21 21 GLU N N 15 119.227 0.01 . 1 . . . . . . . . 6301 1 175 . 1 1 22 22 GLN H H 1 7.767 0.01 . 1 . . . . . . . . 6301 1 176 . 1 1 22 22 GLN HA H 1 4.018 0.01 . 1 . . . . . . . . 6301 1 177 . 1 1 22 22 GLN HB2 H 1 2.106 0.01 . 2 . . . . . . . . 6301 1 178 . 1 1 22 22 GLN HB3 H 1 2.144 0.01 . 2 . . . . . . . . 6301 1 179 . 1 1 22 22 GLN HG2 H 1 2.487 0.01 . 1 . . . . . . . . 6301 1 180 . 1 1 22 22 GLN HG3 H 1 2.487 0.01 . 1 . . . . . . . . 6301 1 181 . 1 1 22 22 GLN HE21 H 1 6.703 0.01 . 1 . . . . . . . . 6301 1 182 . 1 1 22 22 GLN HE22 H 1 6.660 0.01 . 1 . . . . . . . . 6301 1 183 . 1 1 22 22 GLN N N 15 118.367 0.01 . 1 . . . . . . . . 6301 1 184 . 1 1 22 22 GLN NE2 N 15 112.766 0.01 . 1 . . . . . . . . 6301 1 185 . 1 1 23 23 GLU H H 1 8.004 0.01 . 1 . . . . . . . . 6301 1 186 . 1 1 23 23 GLU HA H 1 4.060 0.01 . 1 . . . . . . . . 6301 1 187 . 1 1 23 23 GLU HB2 H 1 2.191 0.01 . 1 . . . . . . . . 6301 1 188 . 1 1 23 23 GLU HB3 H 1 2.191 0.01 . 1 . . . . . . . . 6301 1 189 . 1 1 23 23 GLU HG2 H 1 2.418 0.01 . 1 . . . . . . . . 6301 1 190 . 1 1 23 23 GLU HG3 H 1 2.418 0.01 . 1 . . . . . . . . 6301 1 191 . 1 1 23 23 GLU N N 15 122.652 0.01 . 1 . . . . . . . . 6301 1 192 . 1 1 24 24 VAL H H 1 8.611 0.01 . 1 . . . . . . . . 6301 1 193 . 1 1 24 24 VAL HA H 1 3.377 0.01 . 1 . . . . . . . . 6301 1 194 . 1 1 24 24 VAL HB H 1 2.131 0.01 . 1 . . . . . . . . 6301 1 195 . 1 1 24 24 VAL HG11 H 1 0.841 0.01 . 1 . . . . . . . . 6301 1 196 . 1 1 24 24 VAL HG12 H 1 0.841 0.01 . 1 . . . . . . . . 6301 1 197 . 1 1 24 24 VAL HG13 H 1 0.841 0.01 . 1 . . . . . . . . 6301 1 198 . 1 1 24 24 VAL HG21 H 1 0.998 0.01 . 1 . . . . . . . . 6301 1 199 . 1 1 24 24 VAL HG22 H 1 0.998 0.01 . 1 . . . . . . . . 6301 1 200 . 1 1 24 24 VAL HG23 H 1 0.998 0.01 . 1 . . . . . . . . 6301 1 201 . 1 1 24 24 VAL N N 15 118.810 0.01 . 1 . . . . . . . . 6301 1 202 . 1 1 25 25 ALA H H 1 7.661 0.01 . 1 . . . . . . . . 6301 1 203 . 1 1 25 25 ALA HA H 1 4.157 0.01 . 1 . . . . . . . . 6301 1 204 . 1 1 25 25 ALA HB1 H 1 1.483 0.01 . 1 . . . . . . . . 6301 1 205 . 1 1 25 25 ALA HB2 H 1 1.483 0.01 . 1 . . . . . . . . 6301 1 206 . 1 1 25 25 ALA HB3 H 1 1.483 0.01 . 1 . . . . . . . . 6301 1 207 . 1 1 25 25 ALA N N 15 119.534 0.01 . 1 . . . . . . . . 6301 1 208 . 1 1 26 26 GLN H H 1 7.852 0.01 . 1 . . . . . . . . 6301 1 209 . 1 1 26 26 GLN HA H 1 4.110 0.01 . 1 . . . . . . . . 6301 1 210 . 1 1 26 26 GLN HB2 H 1 2.241 0.01 . 1 . . . . . . . . 6301 1 211 . 1 1 26 26 GLN HB3 H 1 2.241 0.01 . 1 . . . . . . . . 6301 1 212 . 1 1 26 26 GLN HG2 H 1 2.429 0.01 . 2 . . . . . . . . 6301 1 213 . 1 1 26 26 GLN HG3 H 1 2.528 0.01 . 2 . . . . . . . . 6301 1 214 . 1 1 26 26 GLN HE21 H 1 7.460 0.01 . 1 . . . . . . . . 6301 1 215 . 1 1 26 26 GLN HE22 H 1 6.759 0.01 . 1 . . . . . . . . 6301 1 216 . 1 1 26 26 GLN N N 15 117.301 0.01 . 1 . . . . . . . . 6301 1 217 . 1 1 26 26 GLN NE2 N 15 111.008 0.01 . 1 . . . . . . . . 6301 1 218 . 1 1 27 27 LEU H H 1 8.252 0.01 . 1 . . . . . . . . 6301 1 219 . 1 1 27 27 LEU HA H 1 4.164 0.01 . 1 . . . . . . . . 6301 1 220 . 1 1 27 27 LEU HB2 H 1 1.401 0.01 . 4 . . . . . . . . 6301 1 221 . 1 1 27 27 LEU HB3 H 1 1.999 0.01 . 2 . . . . . . . . 6301 1 222 . 1 1 27 27 LEU HG H 1 1.401 0.01 . 4 . . . . . . . . 6301 1 223 . 1 1 27 27 LEU HD11 H 1 0.912 0.01 . 1 . . . . . . . . 6301 1 224 . 1 1 27 27 LEU HD12 H 1 0.912 0.01 . 1 . . . . . . . . 6301 1 225 . 1 1 27 27 LEU HD13 H 1 0.912 0.01 . 1 . . . . . . . . 6301 1 226 . 1 1 27 27 LEU HD21 H 1 0.912 0.01 . 1 . . . . . . . . 6301 1 227 . 1 1 27 27 LEU HD22 H 1 0.912 0.01 . 1 . . . . . . . . 6301 1 228 . 1 1 27 27 LEU HD23 H 1 0.912 0.01 . 1 . . . . . . . . 6301 1 229 . 1 1 27 27 LEU N N 15 119.756 0.01 . 1 . . . . . . . . 6301 1 230 . 1 1 28 28 GLU H H 1 8.532 0.01 . 1 . . . . . . . . 6301 1 231 . 1 1 28 28 GLU HA H 1 4.116 0.01 . 1 . . . . . . . . 6301 1 232 . 1 1 28 28 GLU HB2 H 1 1.936 0.01 . 2 . . . . . . . . 6301 1 233 . 1 1 28 28 GLU HB3 H 1 2.066 0.01 . 2 . . . . . . . . 6301 1 234 . 1 1 28 28 GLU HG2 H 1 2.155 0.01 . 2 . . . . . . . . 6301 1 235 . 1 1 28 28 GLU HG3 H 1 2.481 0.01 . 2 . . . . . . . . 6301 1 236 . 1 1 28 28 GLU N N 15 118.403 0.01 . 1 . . . . . . . . 6301 1 237 . 1 1 29 29 HIS H H 1 7.820 0.01 . 1 . . . . . . . . 6301 1 238 . 1 1 29 29 HIS HA H 1 4.634 0.01 . 1 . . . . . . . . 6301 1 239 . 1 1 29 29 HIS HB2 H 1 3.314 0.01 . 2 . . . . . . . . 6301 1 240 . 1 1 29 29 HIS HB3 H 1 3.426 0.01 . 2 . . . . . . . . 6301 1 241 . 1 1 29 29 HIS HD2 H 1 7.365 0.01 . 1 . . . . . . . . 6301 1 242 . 1 1 29 29 HIS HE1 H 1 8.566 0.01 . 1 . . . . . . . . 6301 1 243 . 1 1 29 29 HIS N N 15 116.570 0.01 . 1 . . . . . . . . 6301 1 244 . 1 1 30 30 GLU H H 1 8.130 0.01 . 1 . . . . . . . . 6301 1 245 . 1 1 30 30 GLU HA H 1 4.285 0.01 . 1 . . . . . . . . 6301 1 246 . 1 1 30 30 GLU HB2 H 1 2.081 0.01 . 2 . . . . . . . . 6301 1 247 . 1 1 30 30 GLU HB3 H 1 2.147 0.01 . 2 . . . . . . . . 6301 1 248 . 1 1 30 30 GLU HG2 H 1 2.350 0.01 . 2 . . . . . . . . 6301 1 249 . 1 1 30 30 GLU HG3 H 1 2.405 0.01 . 2 . . . . . . . . 6301 1 250 . 1 1 30 30 GLU N N 15 120.172 0.01 . 1 . . . . . . . . 6301 1 251 . 1 1 31 31 GLY H H 1 8.219 0.01 . 1 . . . . . . . . 6301 1 252 . 1 1 31 31 GLY HA2 H 1 3.953 0.01 . 2 . . . . . . . . 6301 1 253 . 1 1 31 31 GLY HA3 H 1 3.953 0.01 . 2 . . . . . . . . 6301 1 254 . 1 1 32 32 NH2 HT1 H 1 7.093 0.01 . 1 . . . . . . . . 6301 1 255 . 1 1 32 32 NH2 HT2 H 1 7.371 0.01 . 1 . . . . . . . . 6301 1 256 . 1 1 32 32 NH2 N N 15 109.675 0.01 . 1 . . . . . . . . 6301 1 257 . 1 1 32 32 NH2 NT N 15 106.580 0.01 . 1 . . . . . . . . 6301 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 6301 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6301 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 . 2 2 2 2 GLU H H 1 8.412 0.01 . 1 . . . . . . . . 6301 2 2 . 2 2 2 2 GLU HA H 1 4.292 0.01 . 1 . . . . . . . . 6301 2 3 . 2 2 2 2 GLU HB2 H 1 2.034 0.01 . 2 . . . . . . . . 6301 2 4 . 2 2 2 2 GLU HB3 H 1 2.125 0.01 . 2 . . . . . . . . 6301 2 5 . 2 2 2 2 GLU HG2 H 1 2.326 0.01 . 2 . . . . . . . . 6301 2 6 . 2 2 2 2 GLU HG3 H 1 2.378 0.01 . 2 . . . . . . . . 6301 2 7 . 2 2 2 2 GLU N N 15 127.529 0.01 . 1 . . . . . . . . 6301 2 8 . 2 2 3 3 VAL H H 1 8.407 0.01 . 1 . . . . . . . . 6301 2 9 . 2 2 3 3 VAL HA H 1 3.615 0.01 . 1 . . . . . . . . 6301 2 10 . 2 2 3 3 VAL HB H 1 2.061 0.01 . 1 . . . . . . . . 6301 2 11 . 2 2 3 3 VAL HG11 H 1 0.908 0.01 . 1 . . . . . . . . 6301 2 12 . 2 2 3 3 VAL HG12 H 1 0.908 0.01 . 1 . . . . . . . . 6301 2 13 . 2 2 3 3 VAL HG13 H 1 0.908 0.01 . 1 . . . . . . . . 6301 2 14 . 2 2 3 3 VAL HG21 H 1 1.024 0.01 . 1 . . . . . . . . 6301 2 15 . 2 2 3 3 VAL HG22 H 1 1.024 0.01 . 1 . . . . . . . . 6301 2 16 . 2 2 3 3 VAL HG23 H 1 1.024 0.01 . 1 . . . . . . . . 6301 2 17 . 2 2 3 3 VAL N N 15 120.338 0.01 . 1 . . . . . . . . 6301 2 18 . 2 2 4 4 GLN H H 1 8.389 0.01 . 1 . . . . . . . . 6301 2 19 . 2 2 4 4 GLN HA H 1 3.996 0.01 . 1 . . . . . . . . 6301 2 20 . 2 2 4 4 GLN HB2 H 1 2.203 0.01 . 1 . . . . . . . . 6301 2 21 . 2 2 4 4 GLN HB3 H 1 2.203 0.01 . 1 . . . . . . . . 6301 2 22 . 2 2 4 4 GLN HG2 H 1 2.486 0.01 . 1 . . . . . . . . 6301 2 23 . 2 2 4 4 GLN HG3 H 1 2.486 0.01 . 1 . . . . . . . . 6301 2 24 . 2 2 4 4 GLN HE21 H 1 7.512 0.01 . 1 . . . . . . . . 6301 2 25 . 2 2 4 4 GLN HE22 H 1 6.903 0.01 . 1 . . . . . . . . 6301 2 26 . 2 2 4 4 GLN N N 15 118.707 0.01 . 1 . . . . . . . . 6301 2 27 . 2 2 4 4 GLN NE2 N 15 111.556 0.01 . 1 . . . . . . . . 6301 2 28 . 2 2 5 5 ALA H H 1 7.893 0.01 . 1 . . . . . . . . 6301 2 29 . 2 2 5 5 ALA HA H 1 4.150 0.01 . 1 . . . . . . . . 6301 2 30 . 2 2 5 5 ALA HB1 H 1 1.544 0.01 . 1 . . . . . . . . 6301 2 31 . 2 2 5 5 ALA HB2 H 1 1.544 0.01 . 1 . . . . . . . . 6301 2 32 . 2 2 5 5 ALA HB3 H 1 1.544 0.01 . 1 . . . . . . . . 6301 2 33 . 2 2 5 5 ALA N N 15 120.050 0.01 . 1 . . . . . . . . 6301 2 34 . 2 2 6 6 LEU H H 1 8.198 0.01 . 1 . . . . . . . . 6301 2 35 . 2 2 6 6 LEU HA H 1 4.116 0.01 . 1 . . . . . . . . 6301 2 36 . 2 2 6 6 LEU HB2 H 1 1.400 0.01 . 4 . . . . . . . . 6301 2 37 . 2 2 6 6 LEU HB3 H 1 2.059 0.01 . 2 . . . . . . . . 6301 2 38 . 2 2 6 6 LEU HG H 1 1.400 0.01 . 4 . . . . . . . . 6301 2 39 . 2 2 6 6 LEU HD11 H 1 0.934 0.01 . 2 . . . . . . . . 6301 2 40 . 2 2 6 6 LEU HD12 H 1 0.934 0.01 . 2 . . . . . . . . 6301 2 41 . 2 2 6 6 LEU HD13 H 1 0.934 0.01 . 2 . . . . . . . . 6301 2 42 . 2 2 6 6 LEU HD21 H 1 1.004 0.01 . 2 . . . . . . . . 6301 2 43 . 2 2 6 6 LEU HD22 H 1 1.004 0.01 . 2 . . . . . . . . 6301 2 44 . 2 2 6 6 LEU HD23 H 1 1.004 0.01 . 2 . . . . . . . . 6301 2 45 . 2 2 6 6 LEU N N 15 120.574 0.01 . 1 . . . . . . . . 6301 2 46 . 2 2 7 7 LYS H H 1 8.625 0.01 . 1 . . . . . . . . 6301 2 47 . 2 2 7 7 LYS HA H 1 3.899 0.01 . 1 . . . . . . . . 6301 2 48 . 2 2 7 7 LYS HB2 H 1 1.872 0.01 . 2 . . . . . . . . 6301 2 49 . 2 2 7 7 LYS HB3 H 1 2.219 0.01 . 2 . . . . . . . . 6301 2 50 . 2 2 7 7 LYS HG2 H 1 1.410 0.01 . 1 . . . . . . . . 6301 2 51 . 2 2 7 7 LYS HG3 H 1 1.410 0.01 . 1 . . . . . . . . 6301 2 52 . 2 2 7 7 LYS HD2 H 1 1.657 0.01 . 2 . . . . . . . . 6301 2 53 . 2 2 7 7 LYS HD3 H 1 1.753 0.01 . 2 . . . . . . . . 6301 2 54 . 2 2 7 7 LYS HE2 H 1 2.856 0.01 . 2 . . . . . . . . 6301 2 55 . 2 2 7 7 LYS HE3 H 1 2.931 0.01 . 2 . . . . . . . . 6301 2 56 . 2 2 7 7 LYS N N 15 119.061 0.01 . 1 . . . . . . . . 6301 2 57 . 2 2 8 8 LYS H H 1 7.782 0.01 . 1 . . . . . . . . 6301 2 58 . 2 2 8 8 LYS HA H 1 4.110 0.01 . 1 . . . . . . . . 6301 2 59 . 2 2 8 8 LYS HB2 H 1 1.965 0.01 . 1 . . . . . . . . 6301 2 60 . 2 2 8 8 LYS HB3 H 1 1.965 0.01 . 1 . . . . . . . . 6301 2 61 . 2 2 8 8 LYS HG2 H 1 1.508 0.01 . 1 . . . . . . . . 6301 2 62 . 2 2 8 8 LYS HG3 H 1 1.508 0.01 . 1 . . . . . . . . 6301 2 63 . 2 2 8 8 LYS HD2 H 1 1.671 0.01 . 2 . . . . . . . . 6301 2 64 . 2 2 8 8 LYS HD3 H 1 1.724 0.01 . 2 . . . . . . . . 6301 2 65 . 2 2 8 8 LYS HE2 H 1 3.003 0.01 . 1 . . . . . . . . 6301 2 66 . 2 2 8 8 LYS HE3 H 1 3.003 0.01 . 1 . . . . . . . . 6301 2 67 . 2 2 8 8 LYS N N 15 119.029 0.01 . 1 . . . . . . . . 6301 2 68 . 2 2 9 9 ARG H H 1 7.929 0.01 . 1 . . . . . . . . 6301 2 69 . 2 2 9 9 ARG HA H 1 4.201 0.01 . 1 . . . . . . . . 6301 2 70 . 2 2 9 9 ARG HB2 H 1 2.034 0.01 . 2 . . . . . . . . 6301 2 71 . 2 2 9 9 ARG HB3 H 1 2.138 0.01 . 2 . . . . . . . . 6301 2 72 . 2 2 9 9 ARG HG2 H 1 1.730 0.01 . 2 . . . . . . . . 6301 2 73 . 2 2 9 9 ARG HG3 H 1 1.855 0.01 . 2 . . . . . . . . 6301 2 74 . 2 2 9 9 ARG HD2 H 1 3.158 0.01 . 2 . . . . . . . . 6301 2 75 . 2 2 9 9 ARG HD3 H 1 3.313 0.01 . 2 . . . . . . . . 6301 2 76 . 2 2 9 9 ARG HE H 1 7.206 0.01 . 1 . . . . . . . . 6301 2 77 . 2 2 9 9 ARG N N 15 121.837 0.01 . 1 . . . . . . . . 6301 2 78 . 2 2 10 10 VAL H H 1 8.663 0.01 . 1 . . . . . . . . 6301 2 79 . 2 2 10 10 VAL HA H 1 3.516 0.01 . 1 . . . . . . . . 6301 2 80 . 2 2 10 10 VAL HB H 1 2.177 0.01 . 1 . . . . . . . . 6301 2 81 . 2 2 10 10 VAL HG11 H 1 0.933 0.01 . 1 . . . . . . . . 6301 2 82 . 2 2 10 10 VAL HG12 H 1 0.933 0.01 . 1 . . . . . . . . 6301 2 83 . 2 2 10 10 VAL HG13 H 1 0.933 0.01 . 1 . . . . . . . . 6301 2 84 . 2 2 10 10 VAL HG21 H 1 1.098 0.01 . 1 . . . . . . . . 6301 2 85 . 2 2 10 10 VAL HG22 H 1 1.098 0.01 . 1 . . . . . . . . 6301 2 86 . 2 2 10 10 VAL HG23 H 1 1.098 0.01 . 1 . . . . . . . . 6301 2 87 . 2 2 10 10 VAL N N 15 119.201 0.01 . 1 . . . . . . . . 6301 2 88 . 2 2 11 11 GLN H H 1 7.892 0.01 . 1 . . . . . . . . 6301 2 89 . 2 2 11 11 GLN HA H 1 3.983 0.01 . 1 . . . . . . . . 6301 2 90 . 2 2 11 11 GLN HB2 H 1 2.236 0.01 . 1 . . . . . . . . 6301 2 91 . 2 2 11 11 GLN HB3 H 1 2.236 0.01 . 1 . . . . . . . . 6301 2 92 . 2 2 11 11 GLN HG2 H 1 2.469 0.01 . 2 . . . . . . . . 6301 2 93 . 2 2 11 11 GLN HG3 H 1 2.562 0.01 . 2 . . . . . . . . 6301 2 94 . 2 2 11 11 GLN HE21 H 1 7.419 0.01 . 1 . . . . . . . . 6301 2 95 . 2 2 11 11 GLN HE22 H 1 6.850 0.01 . 1 . . . . . . . . 6301 2 96 . 2 2 11 11 GLN N N 15 117.857 0.01 . 1 . . . . . . . . 6301 2 97 . 2 2 11 11 GLN NE2 N 15 111.099 0.01 . 1 . . . . . . . . 6301 2 98 . 2 2 12 12 ALA H H 1 7.981 0.01 . 1 . . . . . . . . 6301 2 99 . 2 2 12 12 ALA HA H 1 4.278 0.01 . 1 . . . . . . . . 6301 2 100 . 2 2 12 12 ALA HB1 H 1 1.608 0.01 . 1 . . . . . . . . 6301 2 101 . 2 2 12 12 ALA HB2 H 1 1.608 0.01 . 1 . . . . . . . . 6301 2 102 . 2 2 12 12 ALA HB3 H 1 1.608 0.01 . 1 . . . . . . . . 6301 2 103 . 2 2 12 12 ALA N N 15 122.539 0.01 . 1 . . . . . . . . 6301 2 104 . 2 2 13 13 LEU H H 1 8.714 0.01 . 1 . . . . . . . . 6301 2 105 . 2 2 13 13 LEU HA H 1 4.044 0.01 . 1 . . . . . . . . 6301 2 106 . 2 2 13 13 LEU HB2 H 1 1.351 0.01 . 4 . . . . . . . . 6301 2 107 . 2 2 13 13 LEU HB3 H 1 2.187 0.01 . 2 . . . . . . . . 6301 2 108 . 2 2 13 13 LEU HG H 1 1.351 0.01 . 4 . . . . . . . . 6301 2 109 . 2 2 13 13 LEU HD11 H 1 0.940 0.01 . 2 . . . . . . . . 6301 2 110 . 2 2 13 13 LEU HD12 H 1 0.940 0.01 . 2 . . . . . . . . 6301 2 111 . 2 2 13 13 LEU HD13 H 1 0.940 0.01 . 2 . . . . . . . . 6301 2 112 . 2 2 13 13 LEU HD21 H 1 1.077 0.01 . 2 . . . . . . . . 6301 2 113 . 2 2 13 13 LEU HD22 H 1 1.077 0.01 . 2 . . . . . . . . 6301 2 114 . 2 2 13 13 LEU HD23 H 1 1.077 0.01 . 2 . . . . . . . . 6301 2 115 . 2 2 13 13 LEU N N 15 120.673 0.01 . 1 . . . . . . . . 6301 2 116 . 2 2 14 14 LYS H H 1 9.003 0.01 . 1 . . . . . . . . 6301 2 117 . 2 2 14 14 LYS HA H 1 3.988 0.01 . 1 . . . . . . . . 6301 2 118 . 2 2 14 14 LYS HB2 H 1 1.905 0.01 . 2 . . . . . . . . 6301 2 119 . 2 2 14 14 LYS HB3 H 1 1.967 0.01 . 2 . . . . . . . . 6301 2 120 . 2 2 14 14 LYS HG2 H 1 1.446 0.01 . 1 . . . . . . . . 6301 2 121 . 2 2 14 14 LYS HG3 H 1 1.446 0.01 . 1 . . . . . . . . 6301 2 122 . 2 2 14 14 LYS HD2 H 1 1.667 0.01 . 2 . . . . . . . . 6301 2 123 . 2 2 14 14 LYS HD3 H 1 1.743 0.01 . 2 . . . . . . . . 6301 2 124 . 2 2 14 14 LYS HE2 H 1 2.892 0.01 . 2 . . . . . . . . 6301 2 125 . 2 2 14 14 LYS HE3 H 1 2.947 0.01 . 2 . . . . . . . . 6301 2 126 . 2 2 14 14 LYS N N 15 121.520 0.01 . 1 . . . . . . . . 6301 2 127 . 2 2 15 15 ALA H H 1 7.872 0.01 . 1 . . . . . . . . 6301 2 128 . 2 2 15 15 ALA HA H 1 4.317 0.01 . 1 . . . . . . . . 6301 2 129 . 2 2 15 15 ALA HB1 H 1 1.604 0.01 . 1 . . . . . . . . 6301 2 130 . 2 2 15 15 ALA HB2 H 1 1.604 0.01 . 1 . . . . . . . . 6301 2 131 . 2 2 15 15 ALA HB3 H 1 1.604 0.01 . 1 . . . . . . . . 6301 2 132 . 2 2 15 15 ALA N N 15 122.532 0.01 . 1 . . . . . . . . 6301 2 133 . 2 2 16 16 ARG H H 1 7.897 0.01 . 1 . . . . . . . . 6301 2 134 . 2 2 16 16 ARG HA H 1 4.226 0.01 . 1 . . . . . . . . 6301 2 135 . 2 2 16 16 ARG HB2 H 1 1.987 0.01 . 1 . . . . . . . . 6301 2 136 . 2 2 16 16 ARG HB3 H 1 1.987 0.01 . 1 . . . . . . . . 6301 2 137 . 2 2 16 16 ARG HG2 H 1 1.769 0.01 . 1 . . . . . . . . 6301 2 138 . 2 2 16 16 ARG HG3 H 1 1.769 0.01 . 1 . . . . . . . . 6301 2 139 . 2 2 16 16 ARG HD2 H 1 3.191 0.01 . 2 . . . . . . . . 6301 2 140 . 2 2 16 16 ARG HD3 H 1 3.338 0.01 . 2 . . . . . . . . 6301 2 141 . 2 2 16 16 ARG HE H 1 7.426 0.01 . 1 . . . . . . . . 6301 2 142 . 2 2 16 16 ARG N N 15 121.501 0.01 . 1 . . . . . . . . 6301 2 143 . 2 2 17 17 ASN H H 1 8.550 0.01 . 1 . . . . . . . . 6301 2 144 . 2 2 17 17 ASN HA H 1 4.306 0.01 . 1 . . . . . . . . 6301 2 145 . 2 2 17 17 ASN HB2 H 1 3.440 0.01 . 1 . . . . . . . . 6301 2 146 . 2 2 17 17 ASN HB3 H 1 2.847 0.01 . 1 . . . . . . . . 6301 2 147 . 2 2 17 17 ASN HD21 H 1 7.926 0.01 . 1 . . . . . . . . 6301 2 148 . 2 2 17 17 ASN HD22 H 1 7.727 0.01 . 1 . . . . . . . . 6301 2 149 . 2 2 17 17 ASN N N 15 119.687 0.01 . 1 . . . . . . . . 6301 2 150 . 2 2 17 17 ASN ND2 N 15 110.597 0.01 . 1 . . . . . . . . 6301 2 151 . 2 2 18 18 TYR H H 1 8.299 0.01 . 1 . . . . . . . . 6301 2 152 . 2 2 18 18 TYR HA H 1 4.180 0.01 . 1 . . . . . . . . 6301 2 153 . 2 2 18 18 TYR HB2 H 1 3.163 0.01 . 2 . . . . . . . . 6301 2 154 . 2 2 18 18 TYR HB3 H 1 3.299 0.01 . 2 . . . . . . . . 6301 2 155 . 2 2 18 18 TYR HD1 H 1 7.208 0.01 . 1 . . . . . . . . 6301 2 156 . 2 2 18 18 TYR HD2 H 1 7.208 0.01 . 1 . . . . . . . . 6301 2 157 . 2 2 18 18 TYR HE1 H 1 6.831 0.01 . 1 . . . . . . . . 6301 2 158 . 2 2 18 18 TYR HE2 H 1 6.831 0.01 . 1 . . . . . . . . 6301 2 159 . 2 2 18 18 TYR N N 15 118.061 0.01 . 1 . . . . . . . . 6301 2 160 . 2 2 19 19 ALA H H 1 7.849 0.01 . 1 . . . . . . . . 6301 2 161 . 2 2 19 19 ALA HA H 1 4.121 0.01 . 1 . . . . . . . . 6301 2 162 . 2 2 19 19 ALA HB1 H 1 1.631 0.01 . 1 . . . . . . . . 6301 2 163 . 2 2 19 19 ALA HB2 H 1 1.631 0.01 . 1 . . . . . . . . 6301 2 164 . 2 2 19 19 ALA HB3 H 1 1.631 0.01 . 1 . . . . . . . . 6301 2 165 . 2 2 19 19 ALA N N 15 121.372 0.01 . 1 . . . . . . . . 6301 2 166 . 2 2 20 20 LEU H H 1 8.739 0.01 . 1 . . . . . . . . 6301 2 167 . 2 2 20 20 LEU HA H 1 4.022 0.01 . 1 . . . . . . . . 6301 2 168 . 2 2 20 20 LEU HB2 H 1 1.303 0.01 . 4 . . . . . . . . 6301 2 169 . 2 2 20 20 LEU HB3 H 1 2.131 0.01 . 2 . . . . . . . . 6301 2 170 . 2 2 20 20 LEU HG H 1 1.794 0.01 . 4 . . . . . . . . 6301 2 171 . 2 2 20 20 LEU HD11 H 1 0.840 0.01 . 2 . . . . . . . . 6301 2 172 . 2 2 20 20 LEU HD12 H 1 0.840 0.01 . 2 . . . . . . . . 6301 2 173 . 2 2 20 20 LEU HD13 H 1 0.840 0.01 . 2 . . . . . . . . 6301 2 174 . 2 2 20 20 LEU HD21 H 1 0.987 0.01 . 2 . . . . . . . . 6301 2 175 . 2 2 20 20 LEU HD22 H 1 0.987 0.01 . 2 . . . . . . . . 6301 2 176 . 2 2 20 20 LEU HD23 H 1 0.987 0.01 . 2 . . . . . . . . 6301 2 177 . 2 2 20 20 LEU N N 15 120.204 0.01 . 1 . . . . . . . . 6301 2 178 . 2 2 21 21 LYS H H 1 8.392 0.01 . 1 . . . . . . . . 6301 2 179 . 2 2 21 21 LYS HA H 1 3.841 0.01 . 1 . . . . . . . . 6301 2 180 . 2 2 21 21 LYS HB2 H 1 1.762 0.01 . 2 . . . . . . . . 6301 2 181 . 2 2 21 21 LYS HB3 H 1 1.887 0.01 . 2 . . . . . . . . 6301 2 182 . 2 2 21 21 LYS HG2 H 1 1.340 0.01 . 1 . . . . . . . . 6301 2 183 . 2 2 21 21 LYS HG3 H 1 1.340 0.01 . 1 . . . . . . . . 6301 2 184 . 2 2 21 21 LYS HD2 H 1 1.565 0.01 . 2 . . . . . . . . 6301 2 185 . 2 2 21 21 LYS HD3 H 1 1.666 0.01 . 2 . . . . . . . . 6301 2 186 . 2 2 21 21 LYS HE2 H 1 2.923 0.01 . 2 . . . . . . . . 6301 2 187 . 2 2 21 21 LYS HE3 H 1 2.982 0.01 . 2 . . . . . . . . 6301 2 188 . 2 2 21 21 LYS N N 15 119.487 0.01 . 1 . . . . . . . . 6301 2 189 . 2 2 22 22 GLN H H 1 7.967 0.01 . 1 . . . . . . . . 6301 2 190 . 2 2 22 22 GLN HA H 1 3.936 0.01 . 1 . . . . . . . . 6301 2 191 . 2 2 22 22 GLN HB2 H 1 2.065 0.01 . 2 . . . . . . . . 6301 2 192 . 2 2 22 22 GLN HB3 H 1 2.202 0.01 . 2 . . . . . . . . 6301 2 193 . 2 2 22 22 GLN HG2 H 1 2.506 0.01 . 1 . . . . . . . . 6301 2 194 . 2 2 22 22 GLN HG3 H 1 2.506 0.01 . 1 . . . . . . . . 6301 2 195 . 2 2 22 22 GLN HE21 H 1 6.919 0.01 . 1 . . . . . . . . 6301 2 196 . 2 2 22 22 GLN HE22 H 1 6.736 0.01 . 1 . . . . . . . . 6301 2 197 . 2 2 22 22 GLN N N 15 117.635 0.01 . 1 . . . . . . . . 6301 2 198 . 2 2 22 22 GLN NE2 N 15 112.084 0.01 . 1 . . . . . . . . 6301 2 199 . 2 2 23 23 LYS H H 1 7.889 0.01 . 1 . . . . . . . . 6301 2 200 . 2 2 23 23 LYS HA H 1 4.145 0.01 . 1 . . . . . . . . 6301 2 201 . 2 2 23 23 LYS HB2 H 1 2.003 0.01 . 1 . . . . . . . . 6301 2 202 . 2 2 23 23 LYS HB3 H 1 2.003 0.01 . 1 . . . . . . . . 6301 2 203 . 2 2 23 23 LYS HG2 H 1 1.458 0.01 . 2 . . . . . . . . 6301 2 204 . 2 2 23 23 LYS HG3 H 1 1.547 0.01 . 2 . . . . . . . . 6301 2 205 . 2 2 23 23 LYS HD2 H 1 1.657 0.01 . 2 . . . . . . . . 6301 2 206 . 2 2 23 23 LYS HD3 H 1 1.728 0.01 . 2 . . . . . . . . 6301 2 207 . 2 2 23 23 LYS HE2 H 1 2.935 0.01 . 1 . . . . . . . . 6301 2 208 . 2 2 23 23 LYS HE3 H 1 2.935 0.01 . 1 . . . . . . . . 6301 2 209 . 2 2 23 23 LYS N N 15 122.133 0.01 . 1 . . . . . . . . 6301 2 210 . 2 2 24 24 VAL H H 1 8.472 0.01 . 1 . . . . . . . . 6301 2 211 . 2 2 24 24 VAL HA H 1 3.473 0.01 . 1 . . . . . . . . 6301 2 212 . 2 2 24 24 VAL HB H 1 2.056 0.01 . 1 . . . . . . . . 6301 2 213 . 2 2 24 24 VAL HG11 H 1 0.885 0.01 . 1 . . . . . . . . 6301 2 214 . 2 2 24 24 VAL HG12 H 1 0.885 0.01 . 1 . . . . . . . . 6301 2 215 . 2 2 24 24 VAL HG13 H 1 0.885 0.01 . 1 . . . . . . . . 6301 2 216 . 2 2 24 24 VAL HG21 H 1 1.020 0.01 . 1 . . . . . . . . 6301 2 217 . 2 2 24 24 VAL HG22 H 1 1.020 0.01 . 1 . . . . . . . . 6301 2 218 . 2 2 24 24 VAL HG23 H 1 1.020 0.01 . 1 . . . . . . . . 6301 2 219 . 2 2 24 24 VAL N N 15 118.222 0.01 . 1 . . . . . . . . 6301 2 220 . 2 2 25 25 GLN H H 1 7.684 0.01 . 1 . . . . . . . . 6301 2 221 . 2 2 25 25 GLN HA H 1 3.942 0.01 . 1 . . . . . . . . 6301 2 222 . 2 2 25 25 GLN HB2 H 1 2.136 0.01 . 1 . . . . . . . . 6301 2 223 . 2 2 25 25 GLN HB3 H 1 2.136 0.01 . 1 . . . . . . . . 6301 2 224 . 2 2 25 25 GLN HG2 H 1 2.422 0.01 . 2 . . . . . . . . 6301 2 225 . 2 2 25 25 GLN HG3 H 1 2.460 0.01 . 2 . . . . . . . . 6301 2 226 . 2 2 25 25 GLN HE21 H 1 7.362 0.01 . 1 . . . . . . . . 6301 2 227 . 2 2 25 25 GLN HE22 H 1 6.783 0.01 . 1 . . . . . . . . 6301 2 228 . 2 2 25 25 GLN N N 15 116.829 0.01 . 1 . . . . . . . . 6301 2 229 . 2 2 25 25 GLN NE2 N 15 110.951 0.01 . 1 . . . . . . . . 6301 2 230 . 2 2 26 26 ALA H H 1 7.802 0.01 . 1 . . . . . . . . 6301 2 231 . 2 2 26 26 ALA HA H 1 4.198 0.01 . 1 . . . . . . . . 6301 2 232 . 2 2 26 26 ALA HB1 H 1 1.553 0.01 . 1 . . . . . . . . 6301 2 233 . 2 2 26 26 ALA HB2 H 1 1.553 0.01 . 1 . . . . . . . . 6301 2 234 . 2 2 26 26 ALA HB3 H 1 1.553 0.01 . 1 . . . . . . . . 6301 2 235 . 2 2 26 26 ALA N N 15 121.018 0.01 . 1 . . . . . . . . 6301 2 236 . 2 2 27 27 LEU H H 1 8.166 0.01 . 1 . . . . . . . . 6301 2 237 . 2 2 27 27 LEU HA H 1 4.168 0.01 . 1 . . . . . . . . 6301 2 238 . 2 2 27 27 LEU HB2 H 1 1.418 0.01 . 4 . . . . . . . . 6301 2 239 . 2 2 27 27 LEU HB3 H 1 1.964 0.01 . 2 . . . . . . . . 6301 2 240 . 2 2 27 27 LEU HG H 1 1.444 0.01 . 4 . . . . . . . . 6301 2 241 . 2 2 27 27 LEU HD11 H 1 0.905 0.01 . 2 . . . . . . . . 6301 2 242 . 2 2 27 27 LEU HD12 H 1 0.905 0.01 . 2 . . . . . . . . 6301 2 243 . 2 2 27 27 LEU HD13 H 1 0.905 0.01 . 2 . . . . . . . . 6301 2 244 . 2 2 27 27 LEU HD21 H 1 1.008 0.01 . 2 . . . . . . . . 6301 2 245 . 2 2 27 27 LEU HD22 H 1 1.008 0.01 . 2 . . . . . . . . 6301 2 246 . 2 2 27 27 LEU HD23 H 1 1.008 0.01 . 2 . . . . . . . . 6301 2 247 . 2 2 27 27 LEU N N 15 118.206 0.01 . 1 . . . . . . . . 6301 2 248 . 2 2 28 28 ARG H H 1 8.144 0.01 . 1 . . . . . . . . 6301 2 249 . 2 2 28 28 ARG HA H 1 4.126 0.01 . 1 . . . . . . . . 6301 2 250 . 2 2 28 28 ARG HB2 H 1 1.778 0.01 . 2 . . . . . . . . 6301 2 251 . 2 2 28 28 ARG HB3 H 1 1.855 0.01 . 2 . . . . . . . . 6301 2 252 . 2 2 28 28 ARG HG2 H 1 1.605 0.01 . 1 . . . . . . . . 6301 2 253 . 2 2 28 28 ARG HG3 H 1 1.605 0.01 . 1 . . . . . . . . 6301 2 254 . 2 2 28 28 ARG HD2 H 1 3.036 0.01 . 2 . . . . . . . . 6301 2 255 . 2 2 28 28 ARG HD3 H 1 3.138 0.01 . 2 . . . . . . . . 6301 2 256 . 2 2 28 28 ARG HE H 1 7.187 0.01 . 1 . . . . . . . . 6301 2 257 . 2 2 28 28 ARG N N 15 118.047 0.01 . 1 . . . . . . . . 6301 2 258 . 2 2 29 29 HIS H H 1 7.848 0.01 . 1 . . . . . . . . 6301 2 259 . 2 2 29 29 HIS HA H 1 4.661 0.01 . 1 . . . . . . . . 6301 2 260 . 2 2 29 29 HIS HB2 H 1 3.231 0.01 . 2 . . . . . . . . 6301 2 261 . 2 2 29 29 HIS HB3 H 1 3.375 0.01 . 2 . . . . . . . . 6301 2 262 . 2 2 29 29 HIS HD2 H 1 7.305 0.01 . 1 . . . . . . . . 6301 2 263 . 2 2 29 29 HIS HE1 H 1 8.458 0.01 . 1 . . . . . . . . 6301 2 264 . 2 2 29 29 HIS N N 15 117.139 0.01 . 1 . . . . . . . . 6301 2 265 . 2 2 30 30 LYS H H 1 7.962 0.01 . 1 . . . . . . . . 6301 2 266 . 2 2 30 30 LYS HA H 1 4.314 0.01 . 1 . . . . . . . . 6301 2 267 . 2 2 30 30 LYS HB2 H 1 1.878 0.01 . 2 . . . . . . . . 6301 2 268 . 2 2 30 30 LYS HB3 H 1 1.936 0.01 . 2 . . . . . . . . 6301 2 269 . 2 2 30 30 LYS HG2 H 1 1.486 0.01 . 2 . . . . . . . . 6301 2 270 . 2 2 30 30 LYS HG3 H 1 1.514 0.01 . 2 . . . . . . . . 6301 2 271 . 2 2 30 30 LYS HD2 H 1 1.724 0.01 . 1 . . . . . . . . 6301 2 272 . 2 2 30 30 LYS HD3 H 1 1.724 0.01 . 1 . . . . . . . . 6301 2 273 . 2 2 30 30 LYS HE2 H 1 3.042 0.01 . 1 . . . . . . . . 6301 2 274 . 2 2 30 30 LYS HE3 H 1 3.042 0.01 . 1 . . . . . . . . 6301 2 275 . 2 2 30 30 LYS N N 15 120.929 0.01 . 1 . . . . . . . . 6301 2 276 . 2 2 31 31 GLY H H 1 8.280 0.01 . 1 . . . . . . . . 6301 2 277 . 2 2 31 31 GLY HA2 H 1 3.943 0.01 . 1 . . . . . . . . 6301 2 278 . 2 2 31 31 GLY HA3 H 1 3.943 0.01 . 1 . . . . . . . . 6301 2 279 . 2 2 32 32 NH2 HT1 H 1 7.055 0.01 . 1 . . . . . . . . 6301 2 280 . 2 2 32 32 NH2 HT2 H 1 7.400 0.01 . 1 . . . . . . . . 6301 2 281 . 2 2 32 32 NH2 N N 15 109.836 0.01 . 1 . . . . . . . . 6301 2 282 . 2 2 32 32 NH2 NT N 15 106.625 0.01 . 1 . . . . . . . . 6301 2 stop_ save_