data_19916 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19916 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments for cold shock protein, TaCsp with dT7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-04-17 _Entry.Accession_date 2014-04-17 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Bonghwan Jin . . . 19916 2 Ki-woong Jeong . . . 19916 3 Yangmee Kim . . . 19916 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19916 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'cold shock protein' . 19916 'nuclear magnetic resonance' . 19916 'protein binding' . 19916 'protein stability' . 19916 'thermus aquaticus' . 19916 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19916 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 380 19916 '13C chemical shifts' 155 19916 '15N chemical shifts' 66 19916 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2014-09-29 2014-04-17 update BMRB 'update entry citation' 19916 1 . . 2014-08-25 2014-04-17 original author 'original release' 19916 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19915 'cold shock protein, TaCsp' 19916 PDB 2MO1 'BMRB Entry Tracking System' 19916 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19916 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.bbrc.2014.07.127 _Citation.PubMed_ID 25101648 _Citation.Full_citation . _Citation.Title 'Structure and flexibility of the thermophilic cold-shock protein of Thermus aquaticus.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full 'Biochemical and biophysical research communications' _Citation.Journal_volume 451 _Citation.Journal_issue 3 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1090-2104 _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 402 _Citation.Page_last 407 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Bonghwan Jin B. . . 19916 1 2 Ki-Woong Jeong K. W. . 19916 1 3 Yangmee Kim Y. . . 19916 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19916 _Assembly.ID 1 _Assembly.Name 'cold shock protein, TaCsp with dT7' _Assembly.BMRB_code . _Assembly.Number_of_components 2 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity 1 $protein A . yes native no no . . . 19916 1 2 entity_DT7 2 $entity_DT7 A . no native no no . . . 19916 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_protein _Entity.Sf_category entity _Entity.Sf_framecode protein _Entity.Entry_ID 19916 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKKGTVKWFNAEKGYGFIQQ EEGPDVFVHFTAIEADGFRT LNEGEHVEFEVEPGRGGKGP QAKKVRRI ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 68 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7692.736 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 19915 . entity . . . . . 100.00 68 100.00 100.00 5.25e-40 . . . . 19916 1 2 no PDB 2MO0 . "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Cold Shock Protein, Tacsp" . . . . . 100.00 68 100.00 100.00 5.25e-40 . . . . 19916 1 3 no PDB 2MO1 . "Backbone 1h, 13c, And 15n Chemical Shift Assignments For Cold Shock Protein, Tacsp With Dt7" . . . . . 100.00 68 100.00 100.00 5.25e-40 . . . . 19916 1 4 no GB ALJ89896 . "cold shock protein CspA [Thermus aquaticus Y51MC23]" . . . . . 100.00 68 100.00 100.00 5.25e-40 . . . . 19916 1 5 no GB EED09135 . "cold-shock DNA-binding domain protein [Thermus aquaticus Y51MC23]" . . . . . 100.00 68 100.00 100.00 5.25e-40 . . . . 19916 1 6 no GB KOX89549 . "Cold shock protein CspC [Thermus aquaticus]" . . . . . 100.00 73 98.53 98.53 3.76e-39 . . . . 19916 1 7 no REF WP_003049060 . "cold-shock protein [Thermus aquaticus]" . . . . . 100.00 68 100.00 100.00 5.25e-40 . . . . 19916 1 8 no REF WP_018110812 . "cold-shock protein [Thermus igniterrae]" . . . . . 100.00 68 97.06 98.53 1.65e-38 . . . . 19916 1 9 no REF WP_022797725 . "cold-shock protein [Thermus islandicus]" . . . . . 100.00 68 97.06 98.53 3.98e-38 . . . . 19916 1 10 no REF WP_053768577 . "cold-shock protein [Thermus aquaticus]" . . . . . 100.00 68 98.53 98.53 4.98e-39 . . . . 19916 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 1 MET . 19916 1 2 2 LYS . 19916 1 3 3 LYS . 19916 1 4 4 GLY . 19916 1 5 5 THR . 19916 1 6 6 VAL . 19916 1 7 7 LYS . 19916 1 8 8 TRP . 19916 1 9 9 PHE . 19916 1 10 10 ASN . 19916 1 11 11 ALA . 19916 1 12 12 GLU . 19916 1 13 13 LYS . 19916 1 14 14 GLY . 19916 1 15 15 TYR . 19916 1 16 16 GLY . 19916 1 17 17 PHE . 19916 1 18 18 ILE . 19916 1 19 19 GLN . 19916 1 20 20 GLN . 19916 1 21 21 GLU . 19916 1 22 22 GLU . 19916 1 23 23 GLY . 19916 1 24 24 PRO . 19916 1 25 25 ASP . 19916 1 26 26 VAL . 19916 1 27 27 PHE . 19916 1 28 28 VAL . 19916 1 29 29 HIS . 19916 1 30 30 PHE . 19916 1 31 31 THR . 19916 1 32 32 ALA . 19916 1 33 33 ILE . 19916 1 34 34 GLU . 19916 1 35 35 ALA . 19916 1 36 36 ASP . 19916 1 37 37 GLY . 19916 1 38 38 PHE . 19916 1 39 39 ARG . 19916 1 40 40 THR . 19916 1 41 41 LEU . 19916 1 42 42 ASN . 19916 1 43 43 GLU . 19916 1 44 44 GLY . 19916 1 45 45 GLU . 19916 1 46 46 HIS . 19916 1 47 47 VAL . 19916 1 48 48 GLU . 19916 1 49 49 PHE . 19916 1 50 50 GLU . 19916 1 51 51 VAL . 19916 1 52 52 GLU . 19916 1 53 53 PRO . 19916 1 54 54 GLY . 19916 1 55 55 ARG . 19916 1 56 56 GLY . 19916 1 57 57 GLY . 19916 1 58 58 LYS . 19916 1 59 59 GLY . 19916 1 60 60 PRO . 19916 1 61 61 GLN . 19916 1 62 62 ALA . 19916 1 63 63 LYS . 19916 1 64 64 LYS . 19916 1 65 65 VAL . 19916 1 66 66 ARG . 19916 1 67 67 ARG . 19916 1 68 68 ILE . 19916 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 . MET 1 1 19916 1 . LYS 2 2 19916 1 . LYS 3 3 19916 1 . GLY 4 4 19916 1 . THR 5 5 19916 1 . VAL 6 6 19916 1 . LYS 7 7 19916 1 . TRP 8 8 19916 1 . PHE 9 9 19916 1 . ASN 10 10 19916 1 . ALA 11 11 19916 1 . GLU 12 12 19916 1 . LYS 13 13 19916 1 . GLY 14 14 19916 1 . TYR 15 15 19916 1 . GLY 16 16 19916 1 . PHE 17 17 19916 1 . ILE 18 18 19916 1 . GLN 19 19 19916 1 . GLN 20 20 19916 1 . GLU 21 21 19916 1 . GLU 22 22 19916 1 . GLY 23 23 19916 1 . PRO 24 24 19916 1 . ASP 25 25 19916 1 . VAL 26 26 19916 1 . PHE 27 27 19916 1 . VAL 28 28 19916 1 . HIS 29 29 19916 1 . PHE 30 30 19916 1 . THR 31 31 19916 1 . ALA 32 32 19916 1 . ILE 33 33 19916 1 . GLU 34 34 19916 1 . ALA 35 35 19916 1 . ASP 36 36 19916 1 . GLY 37 37 19916 1 . PHE 38 38 19916 1 . ARG 39 39 19916 1 . THR 40 40 19916 1 . LEU 41 41 19916 1 . ASN 42 42 19916 1 . GLU 43 43 19916 1 . GLY 44 44 19916 1 . GLU 45 45 19916 1 . HIS 46 46 19916 1 . VAL 47 47 19916 1 . GLU 48 48 19916 1 . PHE 49 49 19916 1 . GLU 50 50 19916 1 . VAL 51 51 19916 1 . GLU 52 52 19916 1 . PRO 53 53 19916 1 . GLY 54 54 19916 1 . ARG 55 55 19916 1 . GLY 56 56 19916 1 . GLY 57 57 19916 1 . LYS 58 58 19916 1 . GLY 59 59 19916 1 . PRO 60 60 19916 1 . GLN 61 61 19916 1 . ALA 62 62 19916 1 . LYS 63 63 19916 1 . LYS 64 64 19916 1 . VAL 65 65 19916 1 . ARG 66 66 19916 1 . ARG 67 67 19916 1 . ILE 68 68 19916 1 stop_ save_ save_entity_DT7 _Entity.Sf_category entity _Entity.Sf_framecode entity_DT7 _Entity.Entry_ID 19916 _Entity.ID 2 _Entity.BMRB_code DT7 _Entity.Name 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _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 DT7 _Entity.Nonpolymer_comp_label $chem_comp_DT7 _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components 1 _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 272.321 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide BMRB 19916 2 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide BMRB 19916 2 DT7 'Three letter code' 19916 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 1 DT7 $chem_comp_DT7 19916 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 19916 _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 $protein . 271 organism . 'Thermus aquaticus' 'thermophilic bacteria' . . Bacteria . Thermus aquaticus . . . . . . . . . . . . . . . . . . . . . 19916 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 19916 _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 $protein . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-11a . . . . . . 19916 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_DT7 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_DT7 _Chem_comp.Entry_ID 19916 _Chem_comp.ID DT7 _Chem_comp.Provenance PDB _Chem_comp.Name 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code DT7 _Chem_comp.PDB_code DT7 _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code DT7 _Chem_comp.Number_atoms_all 34 _Chem_comp.Number_atoms_nh 18 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1S/C11H16N2O4S/c1-16-10-5-8-3-4-13(18(12,14)15)7-9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3,(H2,12,14,15) _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 yes _Chem_comp.Formula 'C11 H16 N2 O4 S' _Chem_comp.Formula_weight 272.321 _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 Corina _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 3IGP _Chem_comp.Processing_site PDBJ _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID COc1cc2c(cc1OC)C[N@@](CC2)S(=O)(=O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.0 19916 DT7 COc1cc2c(cc1OC)CN(CC2)S(=O)(=O)N SMILES 'OpenEye OEToolkits' 1.7.0 19916 DT7 COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O SMILES CACTVS 3.352 19916 DT7 COc1cc2CCN(Cc2cc1OC)[S](N)(=O)=O SMILES_CANONICAL CACTVS 3.352 19916 DT7 InChI=1S/C11H16N2O4S/c1-16-10-5-8-3-4-13(18(12,14)15)7-9(8)6-11(10)17-2/h5-6H,3-4,7H2,1-2H3,(H2,12,14,15) InChI InChI 1.03 19916 DT7 O=S(=O)(N)N2Cc1c(cc(OC)c(OC)c1)CC2 SMILES ACDLabs 11.02 19916 DT7 YDCHIXAESCPAOW-UHFFFAOYSA-N InChIKey InChI 1.03 19916 DT7 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 (2R)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.6.1 19916 DT7 6,7-dimethoxy-3,4-dihydroisoquinoline-2(1H)-sulfonamide 'SYSTEMATIC NAME' ACDLabs 11.02 19916 DT7 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 CAA CAA CAA CAA . C . . N 0 . . . 1 no no . . . . 15.668 . -1.988 . 7.133 . 4.395 2.395 0.427 1 . 19916 DT7 CAB CAB CAB CAB . C . . N 0 . . . 1 no no . . . . 14.108 . -6.365 . 9.362 . 3.416 -3.111 -0.050 2 . 19916 DT7 NAD NAD NAD NAD . N . . N 0 . . . 1 no no . . . . 11.682 . -0.965 . 15.645 . -4.527 -0.689 -0.739 3 . 19916 DT7 OAE OAE OAE OAE . O . . N 0 . . . 1 no no . . . . 10.068 . 0.145 . 14.008 . -3.865 1.096 0.832 4 . 19916 DT7 OAF OAF OAF OAF . O . . N 0 . . . 1 no no . . . . 10.027 . -2.363 . 14.240 . -3.158 -1.268 1.231 5 . 19916 DT7 CAG CAG CAG CAG . C . . N 0 . . . 1 yes no . . . . 14.182 . -1.780 . 9.414 . 1.910 1.420 -0.005 6 . 19916 DT7 CAH CAH CAH CAH . C . . N 0 . . . 1 yes no . . . . 13.792 . -3.982 . 11.037 . 1.429 -1.285 -0.247 7 . 19916 DT7 CAI CAI CAI CAI . C . . N 0 . . . 1 no no . . . . 12.882 . -0.266 . 10.885 . -0.479 1.999 -0.316 8 . 19916 DT7 CAJ CAJ CAJ CAJ . C . . N 0 . . . 1 no no . . . . 11.777 . -0.309 . 11.928 . -1.704 1.435 -1.033 9 . 19916 DT7 OAK OAK OAK OAK . O . . N 0 . . . 1 no no . . . . 15.477 . -3.168 . 7.916 . 4.223 0.981 0.315 10 . 19916 DT7 OAL OAL OAL OAL . O . . N 0 . . . 1 no no . . . . 15.073 . -5.330 . 9.533 . 3.742 -1.726 0.084 11 . 19916 DT7 CAM CAM CAM CAM . C . . N 0 . . . 1 yes no . . . . 13.436 . -1.654 . 10.581 . 0.615 0.967 -0.230 12 . 19916 DT7 CAN CAN CAN CAN . C . . N 0 . . . 1 yes no . . . . 14.734 . -3.011 . 9.050 . 2.960 0.527 0.098 13 . 19916 DT7 CAO CAO CAO CAO . C . . N 0 . . . 1 yes no . . . . 14.524 . -4.119 . 9.867 . 2.718 -0.838 -0.021 14 . 19916 DT7 CAP CAP CAP CAP . C . . N 0 . . . 1 yes no . . . . 13.232 . -2.757 . 11.394 . 0.379 -0.384 -0.357 15 . 19916 DT7 CAQ CAQ CAQ CAQ . C . . N 0 . . . 1 no no . . . . 12.393 . -2.639 . 12.688 . -0.997 -0.940 -0.631 16 . 19916 DT7 NAR NAR NAR NAR . N . . N 0 . . . 1 no no . . . . 12.078 . -1.224 . 13.038 . -2.000 0.115 -0.453 17 . 19916 DT7 SAS SAS SAS SAS . S . . N 0 . . . 1 no no . . . . 10.849 . -1.118 . 14.229 . -3.410 -0.168 0.368 18 . 19916 DT7 HAA HAA HAA HAA . H . . N 0 . . . 1 no no . . . . 16.277 . -2.229 . 6.249 . 5.447 2.621 0.599 19 . 19916 DT7 HAAA HAAA HAAA HAAA . H . . N 0 . . . 0 no no . . . . 14.691 . -1.600 . 6.810 . 4.066 2.875 -0.495 20 . 19916 DT7 HAAB HAAB HAAB HAAB . H . . N 0 . . . 0 no no . . . . 16.184 . -1.227 . 7.737 . 3.802 2.768 1.262 21 . 19916 DT7 HAB HAB HAB HAB . H . . N 0 . . . 1 no no . . . . 14.618 . -7.303 . 9.097 . 2.975 -3.287 -1.031 22 . 19916 DT7 HABA HABA HABA HABA . H . . N 0 . . . 0 no no . . . . 13.550 . -6.504 . 10.300 . 4.321 -3.709 0.054 23 . 19916 DT7 HABB HABB HABB HABB . H . . N 0 . . . 0 no no . . . . 13.411 . -6.087 . 8.558 . 2.704 -3.393 0.725 24 . 19916 DT7 HNAD HNAD HNAD HNAD . H . . N 0 . . . 0 no no . . . . 12.211 . -1.797 . 15.813 . -5.346 -0.187 -0.875 25 . 19916 DT7 HNAA HNAA HNAA HNAA . H . . N 0 . . . 0 no no . . . . 12.302 . -0.183 . 15.584 . -4.361 -1.495 -1.253 26 . 19916 DT7 HAG HAG HAG HAG . H . . N 0 . . . 1 no no . . . . 14.336 . -0.917 . 8.783 . 2.097 2.480 0.085 27 . 19916 DT7 HAH HAH HAH HAH . H . . N 0 . . . 1 no no . . . . 13.654 . -4.838 . 11.681 . 1.238 -2.344 -0.338 28 . 19916 DT7 HAI HAI HAI HAI . H . . N 0 . . . 1 no no . . . . 12.473 . 0.160 . 9.957 . -0.111 2.867 -0.864 29 . 19916 DT7 HAIA HAIA HAIA HAIA . H . . N 0 . . . 0 no no . . . . 13.700 . 0.363 . 11.266 . -0.762 2.306 0.691 30 . 19916 DT7 HAJ HAJ HAJ HAJ . H . . N 0 . . . 1 no no . . . . 11.647 . 0.703 . 12.338 . -2.555 2.101 -0.889 31 . 19916 DT7 HAJA HAJA HAJA HAJA . H . . N 0 . . . 0 no no . . . . 10.852 . -0.649 . 11.440 . -1.493 1.331 -2.098 32 . 19916 DT7 HAQ HAQ HAQ HAQ . H . . N 0 . . . 1 no no . . . . 11.447 . -3.180 . 12.540 . -1.040 -1.313 -1.654 33 . 19916 DT7 HAQA HAQA HAQA HAQA . H . . N 0 . . . 0 no no . . . . 12.965 . -3.084 . 13.516 . -1.202 -1.757 0.061 34 . 19916 DT7 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 CAA OAK no N 1 . 19916 DT7 2 . SING CAB OAL no N 2 . 19916 DT7 3 . SING NAD SAS no N 3 . 19916 DT7 4 . DOUB OAE SAS no N 4 . 19916 DT7 5 . DOUB OAF SAS no N 5 . 19916 DT7 6 . DOUB CAG CAM yes N 6 . 19916 DT7 7 . SING CAG CAN yes N 7 . 19916 DT7 8 . SING CAH CAO yes N 8 . 19916 DT7 9 . DOUB CAH CAP yes N 9 . 19916 DT7 10 . SING CAI CAJ no N 10 . 19916 DT7 11 . SING CAI CAM no N 11 . 19916 DT7 12 . SING CAJ NAR no N 12 . 19916 DT7 13 . SING OAK CAN no N 13 . 19916 DT7 14 . SING OAL CAO no N 14 . 19916 DT7 15 . SING CAM CAP yes N 15 . 19916 DT7 16 . DOUB CAN CAO yes N 16 . 19916 DT7 17 . SING CAP CAQ no N 17 . 19916 DT7 18 . SING CAQ NAR no N 18 . 19916 DT7 19 . SING NAR SAS no N 19 . 19916 DT7 20 . SING CAA HAA no N 20 . 19916 DT7 21 . SING CAA HAAA no N 21 . 19916 DT7 22 . SING CAA HAAB no N 22 . 19916 DT7 23 . SING CAB HAB no N 23 . 19916 DT7 24 . SING CAB HABA no N 24 . 19916 DT7 25 . SING CAB HABB no N 25 . 19916 DT7 26 . SING NAD HNAD no N 26 . 19916 DT7 27 . SING NAD HNAA no N 27 . 19916 DT7 28 . SING CAG HAG no N 28 . 19916 DT7 29 . SING CAH HAH no N 29 . 19916 DT7 30 . SING CAI HAI no N 30 . 19916 DT7 31 . SING CAI HAIA no N 31 . 19916 DT7 32 . SING CAJ HAJ no N 32 . 19916 DT7 33 . SING CAJ HAJA no N 33 . 19916 DT7 34 . SING CAQ HAQ no N 34 . 19916 DT7 35 . SING CAQ HAQA no N 35 . 19916 DT7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_tacspcom _Sample.Sf_category sample _Sample.Sf_framecode tacspcom _Sample.Entry_ID 19916 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19916 1 2 KCl 'natural abundance' . . . . . . 100 . . mM . . . . 19916 1 3 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 19916 1 4 'thermus aquaticus cold shock protein' '[U-99% 13C; U-99% 15N]' . . 1 $protein . . 0.8 . . mM . . . . 19916 1 5 heptathymidine 'natural abundance' . . . . . . 0.8 . . mM . . . . 19916 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19916 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19916 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 19916 _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 . pH 19916 1 pressure 1 . atm 19916 1 temperature 298 . K 19916 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19916 _Software.ID 1 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 19916 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' 19916 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19916 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19916 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 19916 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 19916 1 2 spectrometer_2 Bruker Avance . 500 . . . 19916 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 19916 _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 '3D HNCO' no . . . . . . . . . . 1 $tacspcom isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19916 1 2 '3D HN(CA)CO' no . . . . . . . . . . 1 $tacspcom isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19916 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $tacspcom isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19916 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $tacspcom isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19916 1 5 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $tacspcom isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19916 1 6 '3D HNHA' no . . . . . . . . . . 1 $tacspcom isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19916 1 7 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $tacspcom isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19916 1 8 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $tacspcom isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19916 1 9 '3D 1H-13C NOESY' no . . . . . . . . . . 1 $tacspcom isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19916 1 10 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $tacspcom isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 19916 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19916 _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 internal direct 1.0 . . . . . . . . . 19916 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19916 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _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 '3D HNCO' . . . 19916 1 2 '3D HN(CA)CO' . . . 19916 1 3 '3D CBCA(CO)NH' . . . 19916 1 4 '3D HN(CO)CA' . . . 19916 1 5 '3D HBHA(CO)NH' . . . 19916 1 6 '3D HNHA' . . . 19916 1 7 '3D HCCH-TOCSY' . . . 19916 1 8 '3D 1H-15N NOESY' . . . 19916 1 9 '3D 1H-13C NOESY' . . . 19916 1 10 '2D 1H-15N HSQC' . . . 19916 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 LYS H H 1 8.631 0.007 . . . . . A 2 LYS H . 19916 1 2 . 1 1 2 2 LYS HA H 1 4.581 0.002 . . . . . A 2 LYS HA . 19916 1 3 . 1 1 2 2 LYS HB2 H 1 1.325 0.005 . . . . . A 2 LYS HB2 . 19916 1 4 . 1 1 2 2 LYS HB3 H 1 1.099 0.001 . . . . . A 2 LYS HB3 . 19916 1 5 . 1 1 2 2 LYS HG3 H 1 1.093 0.005 . . . . . A 2 LYS HG3 . 19916 1 6 . 1 1 2 2 LYS HD2 H 1 2.372 0.006 . . . . . A 2 LYS HD2 . 19916 1 7 . 1 1 2 2 LYS HD3 H 1 2.239 0.003 . . . . . A 2 LYS HD3 . 19916 1 8 . 1 1 2 2 LYS CA C 13 53.431 0.057 . . . . . A 2 LYS CA . 19916 1 9 . 1 1 2 2 LYS CB C 13 33.967 0.059 . . . . . A 2 LYS CB . 19916 1 10 . 1 1 2 2 LYS CD C 13 31.444 0.052 . . . . . A 2 LYS CD . 19916 1 11 . 1 1 2 2 LYS N N 15 123.113 0.122 . . . . . A 2 LYS N . 19916 1 12 . 1 1 3 3 LYS H H 1 7.628 0.005 . . . . . A 3 LYS H . 19916 1 13 . 1 1 3 3 LYS HA H 1 5.439 0.005 . . . . . A 3 LYS HA . 19916 1 14 . 1 1 3 3 LYS HB2 H 1 1.402 0.003 . . . . . A 3 LYS HB2 . 19916 1 15 . 1 1 3 3 LYS HG2 H 1 1.510 0.000 . . . . . A 3 LYS HG2 . 19916 1 16 . 1 1 3 3 LYS HG3 H 1 1.088 0.011 . . . . . A 3 LYS HG3 . 19916 1 17 . 1 1 3 3 LYS HD2 H 1 1.669 0.015 . . . . . A 3 LYS HD2 . 19916 1 18 . 1 1 3 3 LYS HD3 H 1 1.724 0.000 . . . . . A 3 LYS HD3 . 19916 1 19 . 1 1 3 3 LYS CA C 13 59.908 0.013 . . . . . A 3 LYS CA . 19916 1 20 . 1 1 3 3 LYS CB C 13 31.588 0.096 . . . . . A 3 LYS CB . 19916 1 21 . 1 1 3 3 LYS CG C 13 21.609 0.041 . . . . . A 3 LYS CG . 19916 1 22 . 1 1 3 3 LYS N N 15 107.836 0.022 . . . . . A 3 LYS N . 19916 1 23 . 1 1 4 4 GLY H H 1 8.906 0.008 . . . . . A 4 GLY H . 19916 1 24 . 1 1 4 4 GLY HA2 H 1 4.549 0.001 . . . . . A 4 GLY HA2 . 19916 1 25 . 1 1 4 4 GLY HA3 H 1 3.963 0.004 . . . . . A 4 GLY HA3 . 19916 1 26 . 1 1 4 4 GLY CA C 13 46.333 0.106 . . . . . A 4 GLY CA . 19916 1 27 . 1 1 4 4 GLY N N 15 108.617 0.038 . . . . . A 4 GLY N . 19916 1 28 . 1 1 5 5 THR H H 1 8.174 0.008 . . . . . A 5 THR H . 19916 1 29 . 1 1 5 5 THR HA H 1 5.071 0.009 . . . . . A 5 THR HA . 19916 1 30 . 1 1 5 5 THR HB H 1 4.636 0.008 . . . . . A 5 THR HB . 19916 1 31 . 1 1 5 5 THR HG21 H 1 1.098 0.003 . . . . . A 5 THR HG1 . 19916 1 32 . 1 1 5 5 THR HG22 H 1 1.098 0.003 . . . . . A 5 THR HG1 . 19916 1 33 . 1 1 5 5 THR HG23 H 1 1.098 0.003 . . . . . A 5 THR HG1 . 19916 1 34 . 1 1 5 5 THR CA C 13 58.661 0.071 . . . . . A 5 THR CA . 19916 1 35 . 1 1 5 5 THR CB C 13 71.890 0.033 . . . . . A 5 THR CB . 19916 1 36 . 1 1 5 5 THR CG2 C 13 27.476 0.059 . . . . . A 5 THR CG2 . 19916 1 37 . 1 1 5 5 THR N N 15 119.761 0.026 . . . . . A 5 THR N . 19916 1 38 . 1 1 6 6 VAL H H 1 8.852 0.004 . . . . . A 6 VAL H . 19916 1 39 . 1 1 6 6 VAL HA H 1 3.528 0.008 . . . . . A 6 VAL HA . 19916 1 40 . 1 1 6 6 VAL HB H 1 2.368 0.004 . . . . . A 6 VAL HB . 19916 1 41 . 1 1 6 6 VAL HG21 H 1 0.820 0.001 . . . . . A 6 VAL HG21 . 19916 1 42 . 1 1 6 6 VAL HG22 H 1 0.820 0.001 . . . . . A 6 VAL HG22 . 19916 1 43 . 1 1 6 6 VAL HG23 H 1 0.461 0.003 . . . . . A 6 VAL HG23 . 19916 1 44 . 1 1 6 6 VAL CA C 13 64.982 0.034 . . . . . A 6 VAL CA . 19916 1 45 . 1 1 6 6 VAL CB C 13 31.519 0.029 . . . . . A 6 VAL CB . 19916 1 46 . 1 1 6 6 VAL CG1 C 13 24.355 0.028 . . . . . A 6 VAL CG1 . 19916 1 47 . 1 1 6 6 VAL CG2 C 13 21.107 0.026 . . . . . A 6 VAL CG2 . 19916 1 48 . 1 1 6 6 VAL N N 15 126.750 0.037 . . . . . A 6 VAL N . 19916 1 49 . 1 1 7 7 LYS H H 1 9.168 0.005 . . . . . A 7 LYS H . 19916 1 50 . 1 1 7 7 LYS HA H 1 4.165 0.012 . . . . . A 7 LYS HA . 19916 1 51 . 1 1 7 7 LYS HB2 H 1 2.071 0.012 . . . . . A 7 LYS HB2 . 19916 1 52 . 1 1 7 7 LYS HB3 H 1 1.582 0.012 . . . . . A 7 LYS HB3 . 19916 1 53 . 1 1 7 7 LYS HG2 H 1 1.579 0.012 . . . . . A 7 LYS HG2 . 19916 1 54 . 1 1 7 7 LYS HG3 H 1 1.579 0.012 . . . . . A 7 LYS HG3 . 19916 1 55 . 1 1 7 7 LYS HD2 H 1 1.758 0.025 . . . . . A 7 LYS HD2 . 19916 1 56 . 1 1 7 7 LYS HD3 H 1 1.758 0.025 . . . . . A 7 LYS HD3 . 19916 1 57 . 1 1 7 7 LYS HE2 H 1 3.124 0.006 . . . . . A 7 LYS HE2 . 19916 1 58 . 1 1 7 7 LYS HE3 H 1 3.124 0.006 . . . . . A 7 LYS HE3 . 19916 1 59 . 1 1 7 7 LYS CA C 13 58.873 0.067 . . . . . A 7 LYS CA . 19916 1 60 . 1 1 7 7 LYS CB C 13 34.175 0.072 . . . . . A 7 LYS CB . 19916 1 61 . 1 1 7 7 LYS CG C 13 25.149 0.037 . . . . . A 7 LYS CG . 19916 1 62 . 1 1 7 7 LYS CD C 13 29.913 0.024 . . . . . A 7 LYS CD . 19916 1 63 . 1 1 7 7 LYS CE C 13 42.186 0.064 . . . . . A 7 LYS CE . 19916 1 64 . 1 1 7 7 LYS N N 15 105.153 0.668 . . . . . A 7 LYS N . 19916 1 65 . 1 1 8 8 TRP H H 1 7.407 0.009 . . . . . A 8 TRP H . 19916 1 66 . 1 1 8 8 TRP HA H 1 4.581 0.002 . . . . . A 8 TRP HA . 19916 1 67 . 1 1 8 8 TRP HB2 H 1 3.525 0.006 . . . . . A 8 TRP HB2 . 19916 1 68 . 1 1 8 8 TRP HB3 H 1 3.278 0.003 . . . . . A 8 TRP HB3 . 19916 1 69 . 1 1 8 8 TRP HD1 H 1 7.122 0.005 . . . . . A 8 TRP HD1 . 19916 1 70 . 1 1 8 8 TRP HE1 H 1 9.734 0.002 . . . . . A 8 TRP HE1 . 19916 1 71 . 1 1 8 8 TRP HE3 H 1 6.851 0.005 . . . . . A 8 TRP HE3 . 19916 1 72 . 1 1 8 8 TRP CA C 13 55.935 0.104 . . . . . A 8 TRP CA . 19916 1 73 . 1 1 8 8 TRP CB C 13 30.650 0.071 . . . . . A 8 TRP CB . 19916 1 74 . 1 1 8 8 TRP N N 15 110.143 0.026 . . . . . A 8 TRP N . 19916 1 75 . 1 1 8 8 TRP NE1 N 15 127.681 0.023 . . . . . A 8 TRP NE1 . 19916 1 76 . 1 1 9 9 PHE H H 1 9.258 0.004 . . . . . A 9 PHE H . 19916 1 77 . 1 1 9 9 PHE HA H 1 4.145 0.010 . . . . . A 9 PHE HA . 19916 1 78 . 1 1 9 9 PHE HB2 H 1 2.842 0.006 . . . . . A 9 PHE HB2 . 19916 1 79 . 1 1 9 9 PHE HB3 H 1 2.335 0.003 . . . . . A 9 PHE HB3 . 19916 1 80 . 1 1 9 9 PHE HD1 H 1 6.696 0.005 . . . . . A 9 PHE HD1 . 19916 1 81 . 1 1 9 9 PHE HD2 H 1 6.696 0.005 . . . . . A 9 PHE HD2 . 19916 1 82 . 1 1 9 9 PHE CA C 13 59.379 0.032 . . . . . A 9 PHE CA . 19916 1 83 . 1 1 9 9 PHE CB C 13 42.214 0.052 . . . . . A 9 PHE CB . 19916 1 84 . 1 1 9 9 PHE N N 15 120.125 0.027 . . . . . A 9 PHE N . 19916 1 85 . 1 1 10 10 ASN H H 1 8.230 0.012 . . . . . A 10 ASN H . 19916 1 86 . 1 1 10 10 ASN HA H 1 4.942 0.008 . . . . . A 10 ASN HA . 19916 1 87 . 1 1 10 10 ASN HB2 H 1 2.661 0.019 . . . . . A 10 ASN HB2 . 19916 1 88 . 1 1 10 10 ASN HB3 H 1 2.573 0.005 . . . . . A 10 ASN HB3 . 19916 1 89 . 1 1 10 10 ASN HD21 H 1 7.703 0.002 . . . . . A 10 ASN HD21 . 19916 1 90 . 1 1 10 10 ASN HD22 H 1 7.361 0.003 . . . . . A 10 ASN HD22 . 19916 1 91 . 1 1 10 10 ASN CA C 13 51.906 0.046 . . . . . A 10 ASN CA . 19916 1 92 . 1 1 10 10 ASN CB C 13 39.100 0.021 . . . . . A 10 ASN CB . 19916 1 93 . 1 1 10 10 ASN N N 15 127.516 0.021 . . . . . A 10 ASN N . 19916 1 94 . 1 1 10 10 ASN ND2 N 15 112.872 0.041 . . . . . A 10 ASN ND2 . 19916 1 95 . 1 1 11 11 ALA H H 1 9.091 0.001 . . . . . A 11 ALA H . 19916 1 96 . 1 1 11 11 ALA HA H 1 4.233 0.006 . . . . . A 11 ALA HA . 19916 1 97 . 1 1 11 11 ALA HB1 H 1 1.598 0.007 . . . . . A 11 ALA HB1 . 19916 1 98 . 1 1 11 11 ALA HB2 H 1 1.598 0.007 . . . . . A 11 ALA HB2 . 19916 1 99 . 1 1 11 11 ALA HB3 H 1 1.598 0.007 . . . . . A 11 ALA HB3 . 19916 1 100 . 1 1 11 11 ALA CA C 13 54.086 0.059 . . . . . A 11 ALA CA . 19916 1 101 . 1 1 11 11 ALA CB C 13 18.747 0.055 . . . . . A 11 ALA CB . 19916 1 102 . 1 1 11 11 ALA N N 15 129.268 0.039 . . . . . A 11 ALA N . 19916 1 103 . 1 1 12 12 GLU H H 1 7.987 0.004 . . . . . A 12 GLU H . 19916 1 104 . 1 1 12 12 GLU HA H 1 4.476 0.004 . . . . . A 12 GLU HA . 19916 1 105 . 1 1 12 12 GLU HB2 H 1 2.824 0.006 . . . . . A 12 GLU HB2 . 19916 1 106 . 1 1 12 12 GLU HB3 H 1 2.648 0.003 . . . . . A 12 GLU HB3 . 19916 1 107 . 1 1 12 12 GLU CA C 13 56.706 0.095 . . . . . A 12 GLU CA . 19916 1 108 . 1 1 12 12 GLU CB C 13 30.691 0.047 . . . . . A 12 GLU CB . 19916 1 109 . 1 1 12 12 GLU N N 15 116.380 0.031 . . . . . A 12 GLU N . 19916 1 110 . 1 1 13 13 LYS H H 1 7.309 0.012 . . . . . A 13 LYS H . 19916 1 111 . 1 1 13 13 LYS HA H 1 4.274 0.009 . . . . . A 13 LYS HA . 19916 1 112 . 1 1 13 13 LYS HB2 H 1 1.923 0.005 . . . . . A 13 LYS HB2 . 19916 1 113 . 1 1 13 13 LYS HB3 H 1 1.143 0.008 . . . . . A 13 LYS HB3 . 19916 1 114 . 1 1 13 13 LYS HG2 H 1 1.394 0.009 . . . . . A 13 LYS HG2 . 19916 1 115 . 1 1 13 13 LYS HG3 H 1 1.324 0.017 . . . . . A 13 LYS HG3 . 19916 1 116 . 1 1 13 13 LYS HD2 H 1 1.622 0.029 . . . . . A 13 LYS HD2 . 19916 1 117 . 1 1 13 13 LYS HD3 H 1 1.622 0.029 . . . . . A 13 LYS HD3 . 19916 1 118 . 1 1 13 13 LYS HE2 H 1 3.062 0.032 . . . . . A 13 LYS HE2 . 19916 1 119 . 1 1 13 13 LYS HE3 H 1 3.062 0.032 . . . . . A 13 LYS HE3 . 19916 1 120 . 1 1 13 13 LYS CA C 13 56.386 0.096 . . . . . A 13 LYS CA . 19916 1 121 . 1 1 13 13 LYS CB C 13 34.559 0.034 . . . . . A 13 LYS CB . 19916 1 122 . 1 1 13 13 LYS CG C 13 25.652 0.063 . . . . . A 13 LYS CG . 19916 1 123 . 1 1 13 13 LYS CD C 13 29.374 0.084 . . . . . A 13 LYS CD . 19916 1 124 . 1 1 13 13 LYS CE C 13 42.191 0.081 . . . . . A 13 LYS CE . 19916 1 125 . 1 1 13 13 LYS N N 15 114.392 0.021 . . . . . A 13 LYS N . 19916 1 126 . 1 1 14 14 GLY H H 1 8.278 0.004 . . . . . A 14 GLY H . 19916 1 127 . 1 1 14 14 GLY HA2 H 1 4.108 0.005 . . . . . A 14 GLY HA2 . 19916 1 128 . 1 1 14 14 GLY HA3 H 1 3.787 0.004 . . . . . A 14 GLY HA3 . 19916 1 129 . 1 1 14 14 GLY CA C 13 46.658 0.041 . . . . . A 14 GLY CA . 19916 1 130 . 1 1 14 14 GLY N N 15 105.948 0.020 . . . . . A 14 GLY N . 19916 1 131 . 1 1 15 15 TYR H H 1 6.569 0.003 . . . . . A 15 TYR H . 19916 1 132 . 1 1 15 15 TYR HA H 1 4.934 0.006 . . . . . A 15 TYR HA . 19916 1 133 . 1 1 15 15 TYR HB2 H 1 2.888 0.003 . . . . . A 15 TYR HB2 . 19916 1 134 . 1 1 15 15 TYR HB3 H 1 2.854 0.005 . . . . . A 15 TYR HB3 . 19916 1 135 . 1 1 15 15 TYR HD1 H 1 7.041 0.031 . . . . . A 15 TYR HD1 . 19916 1 136 . 1 1 15 15 TYR HD2 H 1 7.041 0.031 . . . . . A 15 TYR HD2 . 19916 1 137 . 1 1 15 15 TYR HE1 H 1 6.900 0.011 . . . . . A 15 TYR HE1 . 19916 1 138 . 1 1 15 15 TYR HE2 H 1 6.900 0.011 . . . . . A 15 TYR HE2 . 19916 1 139 . 1 1 15 15 TYR CA C 13 55.327 0.029 . . . . . A 15 TYR CA . 19916 1 140 . 1 1 15 15 TYR CB C 13 42.372 0.024 . . . . . A 15 TYR CB . 19916 1 141 . 1 1 15 15 TYR N N 15 111.785 0.018 . . . . . A 15 TYR N . 19916 1 142 . 1 1 16 16 GLY H H 1 7.830 0.006 . . . . . A 16 GLY H . 19916 1 143 . 1 1 16 16 GLY HA2 H 1 3.672 0.007 . . . . . A 16 GLY HA2 . 19916 1 144 . 1 1 16 16 GLY HA3 H 1 2.329 0.006 . . . . . A 16 GLY HA3 . 19916 1 145 . 1 1 16 16 GLY CA C 13 44.883 0.043 . . . . . A 16 GLY CA . 19916 1 146 . 1 1 16 16 GLY N N 15 105.418 0.029 . . . . . A 16 GLY N . 19916 1 147 . 1 1 17 17 PHE H H 1 7.454 0.004 . . . . . A 17 PHE H . 19916 1 148 . 1 1 17 17 PHE HA H 1 5.035 0.006 . . . . . A 17 PHE HA . 19916 1 149 . 1 1 17 17 PHE HB2 H 1 2.499 0.004 . . . . . A 17 PHE HB2 . 19916 1 150 . 1 1 17 17 PHE HB3 H 1 2.100 0.005 . . . . . A 17 PHE HB3 . 19916 1 151 . 1 1 17 17 PHE HD1 H 1 6.598 0.004 . . . . . A 17 PHE HD1 . 19916 1 152 . 1 1 17 17 PHE HD2 H 1 6.598 0.004 . . . . . A 17 PHE HD2 . 19916 1 153 . 1 1 17 17 PHE CA C 13 56.843 0.041 . . . . . A 17 PHE CA . 19916 1 154 . 1 1 17 17 PHE CB C 13 45.454 0.152 . . . . . A 17 PHE CB . 19916 1 155 . 1 1 17 17 PHE N N 15 114.432 0.064 . . . . . A 17 PHE N . 19916 1 156 . 1 1 18 18 ILE H H 1 9.396 0.009 . . . . . A 18 ILE H . 19916 1 157 . 1 1 18 18 ILE HA H 1 4.129 0.007 . . . . . A 18 ILE HA . 19916 1 158 . 1 1 18 18 ILE HB H 1 0.907 0.013 . . . . . A 18 ILE HB . 19916 1 159 . 1 1 18 18 ILE HG12 H 1 1.118 0.006 . . . . . A 18 ILE HG12 . 19916 1 160 . 1 1 18 18 ILE HG13 H 1 0.250 0.009 . . . . . A 18 ILE HG13 . 19916 1 161 . 1 1 18 18 ILE HG21 H 1 0.099 0.004 . . . . . A 18 ILE HG21 . 19916 1 162 . 1 1 18 18 ILE HG22 H 1 0.099 0.004 . . . . . A 18 ILE HG22 . 19916 1 163 . 1 1 18 18 ILE HG23 H 1 0.099 0.004 . . . . . A 18 ILE HG23 . 19916 1 164 . 1 1 18 18 ILE HD11 H 1 -0.202 0.003 . . . . . A 18 ILE HD11 . 19916 1 165 . 1 1 18 18 ILE HD12 H 1 -0.202 0.003 . . . . . A 18 ILE HD12 . 19916 1 166 . 1 1 18 18 ILE HD13 H 1 -0.202 0.003 . . . . . A 18 ILE HD13 . 19916 1 167 . 1 1 18 18 ILE CA C 13 59.659 0.051 . . . . . A 18 ILE CA . 19916 1 168 . 1 1 18 18 ILE CB C 13 42.158 0.021 . . . . . A 18 ILE CB . 19916 1 169 . 1 1 18 18 ILE CG1 C 13 27.773 0.029 . . . . . A 18 ILE CG1 . 19916 1 170 . 1 1 18 18 ILE CG2 C 13 18.022 0.029 . . . . . A 18 ILE CG2 . 19916 1 171 . 1 1 18 18 ILE CD1 C 13 13.601 0.051 . . . . . A 18 ILE CD1 . 19916 1 172 . 1 1 18 18 ILE N N 15 121.518 0.014 . . . . . A 18 ILE N . 19916 1 173 . 1 1 19 19 GLN H H 1 9.361 0.002 . . . . . A 19 GLN H . 19916 1 174 . 1 1 19 19 GLN HA H 1 4.167 0.012 . . . . . A 19 GLN HA . 19916 1 175 . 1 1 19 19 GLN HB2 H 1 1.586 0.000 . . . . . A 19 GLN HB2 . 19916 1 176 . 1 1 19 19 GLN HB3 H 1 1.374 0.000 . . . . . A 19 GLN HB3 . 19916 1 177 . 1 1 19 19 GLN HG2 H 1 2.059 0.000 . . . . . A 19 GLN HG2 . 19916 1 178 . 1 1 19 19 GLN HG3 H 1 2.059 0.000 . . . . . A 19 GLN HG3 . 19916 1 179 . 1 1 19 19 GLN HE21 H 1 7.574 0.003 . . . . . A 19 GLN HE21 . 19916 1 180 . 1 1 19 19 GLN HE22 H 1 6.856 0.004 . . . . . A 19 GLN HE22 . 19916 1 181 . 1 1 19 19 GLN CA C 13 59.693 0.000 . . . . . A 19 GLN CA . 19916 1 182 . 1 1 19 19 GLN CB C 13 30.170 0.000 . . . . . A 19 GLN CB . 19916 1 183 . 1 1 19 19 GLN N N 15 126.502 0.016 . . . . . A 19 GLN N . 19916 1 184 . 1 1 19 19 GLN NE2 N 15 115.361 0.039 . . . . . A 19 GLN NE2 . 19916 1 185 . 1 1 20 20 GLN HA H 1 4.717 0.000 . . . . . A 20 GLN HA . 19916 1 186 . 1 1 20 20 GLN HB2 H 1 2.085 0.010 . . . . . A 20 GLN HB2 . 19916 1 187 . 1 1 20 20 GLN HB3 H 1 1.903 0.000 . . . . . A 20 GLN HB3 . 19916 1 188 . 1 1 20 20 GLN HG2 H 1 2.247 0.000 . . . . . A 20 GLN HG2 . 19916 1 189 . 1 1 20 20 GLN HG3 H 1 2.247 0.000 . . . . . A 20 GLN HG3 . 19916 1 190 . 1 1 20 20 GLN HE21 H 1 7.130 0.000 . . . . . A 20 GLN HE21 . 19916 1 191 . 1 1 20 20 GLN HE22 H 1 6.870 0.000 . . . . . A 20 GLN HE22 . 19916 1 192 . 1 1 20 20 GLN NE2 N 15 113.611 0.001 . . . . . A 20 GLN NE2 . 19916 1 193 . 1 1 21 21 GLU H H 1 9.160 0.002 . . . . . A 21 GLU H . 19916 1 194 . 1 1 21 21 GLU HA H 1 4.630 0.001 . . . . . A 21 GLU HA . 19916 1 195 . 1 1 21 21 GLU HB2 H 1 2.355 0.000 . . . . . A 21 GLU HB2 . 19916 1 196 . 1 1 21 21 GLU HB3 H 1 2.481 0.010 . . . . . A 21 GLU HB3 . 19916 1 197 . 1 1 21 21 GLU HG2 H 1 2.744 0.007 . . . . . A 21 GLU HG2 . 19916 1 198 . 1 1 21 21 GLU HG3 H 1 2.744 0.007 . . . . . A 21 GLU HG3 . 19916 1 199 . 1 1 21 21 GLU CA C 13 56.686 0.066 . . . . . A 21 GLU CA . 19916 1 200 . 1 1 21 21 GLU CB C 13 30.680 0.028 . . . . . A 21 GLU CB . 19916 1 201 . 1 1 21 21 GLU N N 15 122.894 0.048 . . . . . A 21 GLU N . 19916 1 202 . 1 1 22 22 GLU H H 1 7.926 0.004 . . . . . A 22 GLU H . 19916 1 203 . 1 1 22 22 GLU HA H 1 4.543 0.003 . . . . . A 22 GLU HA . 19916 1 204 . 1 1 22 22 GLU HB2 H 1 2.360 0.001 . . . . . A 22 GLU HB2 . 19916 1 205 . 1 1 22 22 GLU HB3 H 1 2.254 0.000 . . . . . A 22 GLU HB3 . 19916 1 206 . 1 1 22 22 GLU HG2 H 1 3.088 0.006 . . . . . A 22 GLU HG2 . 19916 1 207 . 1 1 22 22 GLU HG3 H 1 2.630 0.006 . . . . . A 22 GLU HG3 . 19916 1 208 . 1 1 22 22 GLU CA C 13 53.828 0.078 . . . . . A 22 GLU CA . 19916 1 209 . 1 1 22 22 GLU CG C 13 40.613 0.129 . . . . . A 22 GLU CG . 19916 1 210 . 1 1 22 22 GLU N N 15 117.061 0.010 . . . . . A 22 GLU N . 19916 1 211 . 1 1 23 23 GLY H H 1 7.729 0.004 . . . . . A 23 GLY H . 19916 1 212 . 1 1 23 23 GLY HA2 H 1 4.166 0.004 . . . . . A 23 GLY HA2 . 19916 1 213 . 1 1 23 23 GLY HA3 H 1 3.914 0.002 . . . . . A 23 GLY HA3 . 19916 1 214 . 1 1 23 23 GLY CA C 13 45.988 0.067 . . . . . A 23 GLY CA . 19916 1 215 . 1 1 23 23 GLY N N 15 107.682 0.037 . . . . . A 23 GLY N . 19916 1 216 . 1 1 24 24 PRO HA H 1 4.137 0.007 . . . . . A 24 PRO HA . 19916 1 217 . 1 1 24 24 PRO HB2 H 1 1.912 0.003 . . . . . A 24 PRO HB2 . 19916 1 218 . 1 1 24 24 PRO HB3 H 1 1.912 0.003 . . . . . A 24 PRO HB3 . 19916 1 219 . 1 1 24 24 PRO HG2 H 1 1.672 0.009 . . . . . A 24 PRO HG2 . 19916 1 220 . 1 1 24 24 PRO HG3 H 1 1.634 0.005 . . . . . A 24 PRO HG3 . 19916 1 221 . 1 1 24 24 PRO HD2 H 1 3.524 0.012 . . . . . A 24 PRO HD2 . 19916 1 222 . 1 1 24 24 PRO HD3 H 1 3.883 0.000 . . . . . A 24 PRO HD3 . 19916 1 223 . 1 1 24 24 PRO CA C 13 57.122 0.032 . . . . . A 24 PRO CA . 19916 1 224 . 1 1 24 24 PRO CB C 13 33.407 0.034 . . . . . A 24 PRO CB . 19916 1 225 . 1 1 24 24 PRO CG C 13 24.383 0.030 . . . . . A 24 PRO CG . 19916 1 226 . 1 1 25 25 ASP H H 1 8.072 0.003 . . . . . A 25 ASP H . 19916 1 227 . 1 1 25 25 ASP HA H 1 4.790 0.011 . . . . . A 25 ASP HA . 19916 1 228 . 1 1 25 25 ASP HB2 H 1 2.502 0.004 . . . . . A 25 ASP HB2 . 19916 1 229 . 1 1 25 25 ASP HB3 H 1 2.502 0.004 . . . . . A 25 ASP HB3 . 19916 1 230 . 1 1 25 25 ASP CA C 13 55.450 0.047 . . . . . A 25 ASP CA . 19916 1 231 . 1 1 25 25 ASP CB C 13 41.367 0.061 . . . . . A 25 ASP CB . 19916 1 232 . 1 1 25 25 ASP N N 15 118.596 0.025 . . . . . A 25 ASP N . 19916 1 233 . 1 1 26 26 VAL H H 1 9.284 0.003 . . . . . A 26 VAL H . 19916 1 234 . 1 1 26 26 VAL HA H 1 4.301 0.003 . . . . . A 26 VAL HA . 19916 1 235 . 1 1 26 26 VAL HB H 1 1.551 0.004 . . . . . A 26 VAL HB . 19916 1 236 . 1 1 26 26 VAL HG21 H 1 1.028 0.003 . . . . . A 26 VAL HG21 . 19916 1 237 . 1 1 26 26 VAL HG22 H 1 1.028 0.003 . . . . . A 26 VAL HG22 . 19916 1 238 . 1 1 26 26 VAL HG23 H 1 0.745 0.004 . . . . . A 26 VAL HG23 . 19916 1 239 . 1 1 26 26 VAL CA C 13 60.962 0.043 . . . . . A 26 VAL CA . 19916 1 240 . 1 1 26 26 VAL CB C 13 34.708 0.046 . . . . . A 26 VAL CB . 19916 1 241 . 1 1 26 26 VAL CG1 C 13 21.884 0.103 . . . . . A 26 VAL CG1 . 19916 1 242 . 1 1 26 26 VAL N N 15 120.823 0.030 . . . . . A 26 VAL N . 19916 1 243 . 1 1 27 27 PHE H H 1 8.424 0.002 . . . . . A 27 PHE H . 19916 1 244 . 1 1 27 27 PHE HA H 1 3.414 0.004 . . . . . A 27 PHE HA . 19916 1 245 . 1 1 27 27 PHE HB2 H 1 2.809 0.006 . . . . . A 27 PHE HB2 . 19916 1 246 . 1 1 27 27 PHE HB3 H 1 2.561 0.005 . . . . . A 27 PHE HB3 . 19916 1 247 . 1 1 27 27 PHE HD1 H 1 6.492 0.005 . . . . . A 27 PHE HD1 . 19916 1 248 . 1 1 27 27 PHE HD2 H 1 6.492 0.005 . . . . . A 27 PHE HD2 . 19916 1 249 . 1 1 27 27 PHE CA C 13 58.799 0.057 . . . . . A 27 PHE CA . 19916 1 250 . 1 1 27 27 PHE CB C 13 40.113 0.081 . . . . . A 27 PHE CB . 19916 1 251 . 1 1 27 27 PHE N N 15 130.612 0.014 . . . . . A 27 PHE N . 19916 1 252 . 1 1 28 28 VAL H H 1 7.451 0.003 . . . . . A 28 VAL H . 19916 1 253 . 1 1 28 28 VAL HA H 1 4.363 0.005 . . . . . A 28 VAL HA . 19916 1 254 . 1 1 28 28 VAL HB H 1 1.308 0.005 . . . . . A 28 VAL HB . 19916 1 255 . 1 1 28 28 VAL HG21 H 1 0.454 0.005 . . . . . A 28 VAL HG21 . 19916 1 256 . 1 1 28 28 VAL HG22 H 1 0.454 0.005 . . . . . A 28 VAL HG22 . 19916 1 257 . 1 1 28 28 VAL HG23 H 1 0.300 0.002 . . . . . A 28 VAL HG23 . 19916 1 258 . 1 1 28 28 VAL CA C 13 57.827 0.039 . . . . . A 28 VAL CA . 19916 1 259 . 1 1 28 28 VAL CB C 13 34.377 0.063 . . . . . A 28 VAL CB . 19916 1 260 . 1 1 28 28 VAL CG1 C 13 22.650 0.044 . . . . . A 28 VAL CG1 . 19916 1 261 . 1 1 28 28 VAL CG2 C 13 17.970 0.037 . . . . . A 28 VAL CG2 . 19916 1 262 . 1 1 28 28 VAL N N 15 124.051 0.029 . . . . . A 28 VAL N . 19916 1 263 . 1 1 29 29 HIS H H 1 8.538 0.010 . . . . . A 29 HIS H . 19916 1 264 . 1 1 29 29 HIS HA H 1 4.588 0.005 . . . . . A 29 HIS HA . 19916 1 265 . 1 1 29 29 HIS HB2 H 1 3.087 0.006 . . . . . A 29 HIS HB2 . 19916 1 266 . 1 1 29 29 HIS HB3 H 1 2.620 0.006 . . . . . A 29 HIS HB3 . 19916 1 267 . 1 1 29 29 HIS HD2 H 1 6.886 0.001 . . . . . A 29 HIS HD2 . 19916 1 268 . 1 1 29 29 HIS CA C 13 55.827 0.092 . . . . . A 29 HIS CA . 19916 1 269 . 1 1 29 29 HIS CB C 13 33.640 0.057 . . . . . A 29 HIS CB . 19916 1 270 . 1 1 29 29 HIS N N 15 127.054 0.029 . . . . . A 29 HIS N . 19916 1 271 . 1 1 30 30 PHE H H 1 8.075 0.002 . . . . . A 30 PHE H . 19916 1 272 . 1 1 30 30 PHE HA H 1 3.918 0.003 . . . . . A 30 PHE HA . 19916 1 273 . 1 1 30 30 PHE HB2 H 1 3.088 0.004 . . . . . A 30 PHE HB2 . 19916 1 274 . 1 1 30 30 PHE HB3 H 1 2.755 0.003 . . . . . A 30 PHE HB3 . 19916 1 275 . 1 1 30 30 PHE HD1 H 1 6.918 0.015 . . . . . A 30 PHE HD1 . 19916 1 276 . 1 1 30 30 PHE HD2 H 1 6.918 0.015 . . . . . A 30 PHE HD2 . 19916 1 277 . 1 1 30 30 PHE CA C 13 59.878 0.050 . . . . . A 30 PHE CA . 19916 1 278 . 1 1 30 30 PHE CB C 13 36.370 0.055 . . . . . A 30 PHE CB . 19916 1 279 . 1 1 30 30 PHE N N 15 122.786 0.044 . . . . . A 30 PHE N . 19916 1 280 . 1 1 31 31 THR H H 1 6.996 0.021 . . . . . A 31 THR H . 19916 1 281 . 1 1 31 31 THR HA H 1 3.654 0.004 . . . . . A 31 THR HA . 19916 1 282 . 1 1 31 31 THR HB H 1 3.341 0.010 . . . . . A 31 THR HB . 19916 1 283 . 1 1 31 31 THR CA C 13 60.134 0.107 . . . . . A 31 THR CA . 19916 1 284 . 1 1 31 31 THR CB C 13 62.685 0.036 . . . . . A 31 THR CB . 19916 1 285 . 1 1 31 31 THR CG2 C 13 23.699 0.000 . . . . . A 31 THR CG2 . 19916 1 286 . 1 1 31 31 THR N N 15 116.432 0.040 . . . . . A 31 THR N . 19916 1 287 . 1 1 32 32 ALA H H 1 7.955 0.002 . . . . . A 32 ALA H . 19916 1 288 . 1 1 32 32 ALA HA H 1 4.393 0.005 . . . . . A 32 ALA HA . 19916 1 289 . 1 1 32 32 ALA HB1 H 1 1.537 0.004 . . . . . A 32 ALA HB1 . 19916 1 290 . 1 1 32 32 ALA HB2 H 1 1.537 0.004 . . . . . A 32 ALA HB2 . 19916 1 291 . 1 1 32 32 ALA HB3 H 1 1.537 0.004 . . . . . A 32 ALA HB3 . 19916 1 292 . 1 1 32 32 ALA CA C 13 52.621 0.043 . . . . . A 32 ALA CA . 19916 1 293 . 1 1 32 32 ALA CB C 13 21.069 0.040 . . . . . A 32 ALA CB . 19916 1 294 . 1 1 32 32 ALA N N 15 124.577 0.025 . . . . . A 32 ALA N . 19916 1 295 . 1 1 33 33 ILE H H 1 7.660 0.008 . . . . . A 33 ILE H . 19916 1 296 . 1 1 33 33 ILE HA H 1 3.885 0.009 . . . . . A 33 ILE HA . 19916 1 297 . 1 1 33 33 ILE HB H 1 1.876 0.006 . . . . . A 33 ILE HB . 19916 1 298 . 1 1 33 33 ILE HG12 H 1 1.485 0.005 . . . . . A 33 ILE HG12 . 19916 1 299 . 1 1 33 33 ILE HG13 H 1 0.295 0.005 . . . . . A 33 ILE HG13 . 19916 1 300 . 1 1 33 33 ILE HG21 H 1 0.735 0.004 . . . . . A 33 ILE HG21 . 19916 1 301 . 1 1 33 33 ILE HG22 H 1 0.735 0.004 . . . . . A 33 ILE HG22 . 19916 1 302 . 1 1 33 33 ILE HG23 H 1 0.735 0.004 . . . . . A 33 ILE HG23 . 19916 1 303 . 1 1 33 33 ILE HD11 H 1 0.320 0.004 . . . . . A 33 ILE HD11 . 19916 1 304 . 1 1 33 33 ILE HD12 H 1 0.320 0.004 . . . . . A 33 ILE HD12 . 19916 1 305 . 1 1 33 33 ILE HD13 H 1 0.320 0.004 . . . . . A 33 ILE HD13 . 19916 1 306 . 1 1 33 33 ILE CA C 13 62.796 0.035 . . . . . A 33 ILE CA . 19916 1 307 . 1 1 33 33 ILE CB C 13 37.821 0.065 . . . . . A 33 ILE CB . 19916 1 308 . 1 1 33 33 ILE CG1 C 13 27.865 0.040 . . . . . A 33 ILE CG1 . 19916 1 309 . 1 1 33 33 ILE CG2 C 13 17.089 0.019 . . . . . A 33 ILE CG2 . 19916 1 310 . 1 1 33 33 ILE CD1 C 13 14.270 0.028 . . . . . A 33 ILE CD1 . 19916 1 311 . 1 1 33 33 ILE N N 15 121.037 0.029 . . . . . A 33 ILE N . 19916 1 312 . 1 1 34 34 GLU H H 1 8.910 0.002 . . . . . A 34 GLU H . 19916 1 313 . 1 1 34 34 GLU HA H 1 4.305 0.003 . . . . . A 34 GLU HA . 19916 1 314 . 1 1 34 34 GLU HB2 H 1 2.069 0.004 . . . . . A 34 GLU HB2 . 19916 1 315 . 1 1 34 34 GLU HB3 H 1 1.820 0.003 . . . . . A 34 GLU HB3 . 19916 1 316 . 1 1 34 34 GLU HG2 H 1 2.248 0.004 . . . . . A 34 GLU HG2 . 19916 1 317 . 1 1 34 34 GLU HG3 H 1 2.248 0.004 . . . . . A 34 GLU HG3 . 19916 1 318 . 1 1 34 34 GLU CA C 13 54.822 0.044 . . . . . A 34 GLU CA . 19916 1 319 . 1 1 34 34 GLU CB C 13 28.145 0.055 . . . . . A 34 GLU CB . 19916 1 320 . 1 1 34 34 GLU CG C 13 33.591 0.026 . . . . . A 34 GLU CG . 19916 1 321 . 1 1 34 34 GLU N N 15 127.241 0.043 . . . . . A 34 GLU N . 19916 1 322 . 1 1 35 35 ALA H H 1 7.462 0.003 . . . . . A 35 ALA H . 19916 1 323 . 1 1 35 35 ALA HA H 1 4.623 0.003 . . . . . A 35 ALA HA . 19916 1 324 . 1 1 35 35 ALA HB1 H 1 1.626 0.009 . . . . . A 35 ALA HB1 . 19916 1 325 . 1 1 35 35 ALA HB2 H 1 1.626 0.009 . . . . . A 35 ALA HB2 . 19916 1 326 . 1 1 35 35 ALA HB3 H 1 1.626 0.009 . . . . . A 35 ALA HB3 . 19916 1 327 . 1 1 35 35 ALA CA C 13 53.525 0.062 . . . . . A 35 ALA CA . 19916 1 328 . 1 1 35 35 ALA CB C 13 20.402 0.066 . . . . . A 35 ALA CB . 19916 1 329 . 1 1 35 35 ALA N N 15 120.119 0.025 . . . . . A 35 ALA N . 19916 1 330 . 1 1 36 36 ASP H H 1 8.570 0.002 . . . . . A 36 ASP H . 19916 1 331 . 1 1 36 36 ASP HA H 1 4.582 0.013 . . . . . A 36 ASP HA . 19916 1 332 . 1 1 36 36 ASP HB2 H 1 2.664 0.010 . . . . . A 36 ASP HB2 . 19916 1 333 . 1 1 36 36 ASP HB3 H 1 2.576 0.002 . . . . . A 36 ASP HB3 . 19916 1 334 . 1 1 36 36 ASP CA C 13 54.932 0.064 . . . . . A 36 ASP CA . 19916 1 335 . 1 1 36 36 ASP CB C 13 41.105 0.039 . . . . . A 36 ASP CB . 19916 1 336 . 1 1 36 36 ASP N N 15 122.296 0.038 . . . . . A 36 ASP N . 19916 1 337 . 1 1 37 37 GLY H H 1 8.330 0.005 . . . . . A 37 GLY H . 19916 1 338 . 1 1 37 37 GLY HA2 H 1 4.770 0.000 . . . . . A 37 GLY HA2 . 19916 1 339 . 1 1 37 37 GLY HA3 H 1 3.924 0.004 . . . . . A 37 GLY HA3 . 19916 1 340 . 1 1 37 37 GLY CA C 13 44.566 0.004 . . . . . A 37 GLY CA . 19916 1 341 . 1 1 37 37 GLY N N 15 109.695 0.033 . . . . . A 37 GLY N . 19916 1 342 . 1 1 38 38 PHE H H 1 8.351 0.003 . . . . . A 38 PHE H . 19916 1 343 . 1 1 38 38 PHE HA H 1 4.046 0.006 . . . . . A 38 PHE HA . 19916 1 344 . 1 1 38 38 PHE HB2 H 1 2.876 0.004 . . . . . A 38 PHE HB2 . 19916 1 345 . 1 1 38 38 PHE HB3 H 1 2.665 0.004 . . . . . A 38 PHE HB3 . 19916 1 346 . 1 1 38 38 PHE HD1 H 1 6.781 0.002 . . . . . A 38 PHE HD1 . 19916 1 347 . 1 1 38 38 PHE HD2 H 1 6.781 0.002 . . . . . A 38 PHE HD2 . 19916 1 348 . 1 1 38 38 PHE CA C 13 59.880 0.038 . . . . . A 38 PHE CA . 19916 1 349 . 1 1 38 38 PHE CB C 13 38.434 0.029 . . . . . A 38 PHE CB . 19916 1 350 . 1 1 38 38 PHE N N 15 123.422 0.017 . . . . . A 38 PHE N . 19916 1 351 . 1 1 40 40 THR H H 1 7.802 0.001 . . . . . A 40 THR H . 19916 1 352 . 1 1 40 40 THR HA H 1 3.777 0.003 . . . . . A 40 THR HA . 19916 1 353 . 1 1 40 40 THR HB H 1 3.564 0.010 . . . . . A 40 THR HB . 19916 1 354 . 1 1 40 40 THR CA C 13 56.809 0.060 . . . . . A 40 THR CA . 19916 1 355 . 1 1 40 40 THR CB C 13 64.518 0.016 . . . . . A 40 THR CB . 19916 1 356 . 1 1 41 41 LEU H H 1 5.742 0.006 . . . . . A 41 LEU H . 19916 1 357 . 1 1 41 41 LEU HA H 1 4.431 0.007 . . . . . A 41 LEU HA . 19916 1 358 . 1 1 41 41 LEU HB2 H 1 0.979 0.004 . . . . . A 41 LEU HB2 . 19916 1 359 . 1 1 41 41 LEU HB3 H 1 0.233 0.008 . . . . . A 41 LEU HB3 . 19916 1 360 . 1 1 41 41 LEU HG H 1 0.711 0.013 . . . . . A 41 LEU HG . 19916 1 361 . 1 1 41 41 LEU HD11 H 1 0.457 0.004 . . . . . A 41 LEU HD11 . 19916 1 362 . 1 1 41 41 LEU HD12 H 1 0.457 0.004 . . . . . A 41 LEU HD12 . 19916 1 363 . 1 1 41 41 LEU HD13 H 1 0.457 0.004 . . . . . A 41 LEU HD13 . 19916 1 364 . 1 1 41 41 LEU HD21 H 1 0.457 0.004 . . . . . A 41 LEU HD21 . 19916 1 365 . 1 1 41 41 LEU HD22 H 1 0.457 0.004 . . . . . A 41 LEU HD22 . 19916 1 366 . 1 1 41 41 LEU HD23 H 1 0.457 0.004 . . . . . A 41 LEU HD23 . 19916 1 367 . 1 1 41 41 LEU CA C 13 52.594 0.038 . . . . . A 41 LEU CA . 19916 1 368 . 1 1 41 41 LEU CB C 13 46.718 0.058 . . . . . A 41 LEU CB . 19916 1 369 . 1 1 41 41 LEU CG C 13 25.726 0.067 . . . . . A 41 LEU CG . 19916 1 370 . 1 1 41 41 LEU CD1 C 13 22.598 0.045 . . . . . A 41 LEU CD1 . 19916 1 371 . 1 1 41 41 LEU N N 15 118.152 0.015 . . . . . A 41 LEU N . 19916 1 372 . 1 1 42 42 ASN H H 1 8.192 0.004 . . . . . A 42 ASN H . 19916 1 373 . 1 1 42 42 ASN HA H 1 4.944 0.007 . . . . . A 42 ASN HA . 19916 1 374 . 1 1 42 42 ASN HB2 H 1 2.603 0.007 . . . . . A 42 ASN HB2 . 19916 1 375 . 1 1 42 42 ASN HB3 H 1 2.326 0.003 . . . . . A 42 ASN HB3 . 19916 1 376 . 1 1 42 42 ASN HD21 H 1 7.583 0.003 . . . . . A 42 ASN HD21 . 19916 1 377 . 1 1 42 42 ASN HD22 H 1 6.833 0.001 . . . . . A 42 ASN HD22 . 19916 1 378 . 1 1 42 42 ASN CA C 13 52.316 0.084 . . . . . A 42 ASN CA . 19916 1 379 . 1 1 42 42 ASN CB C 13 43.392 0.159 . . . . . A 42 ASN CB . 19916 1 380 . 1 1 42 42 ASN N N 15 118.219 0.025 . . . . . A 42 ASN N . 19916 1 381 . 1 1 42 42 ASN ND2 N 15 112.632 0.041 . . . . . A 42 ASN ND2 . 19916 1 382 . 1 1 43 43 GLU H H 1 8.686 0.004 . . . . . A 43 GLU H . 19916 1 383 . 1 1 43 43 GLU HA H 1 3.557 0.003 . . . . . A 43 GLU HA . 19916 1 384 . 1 1 43 43 GLU HB2 H 1 2.209 0.005 . . . . . A 43 GLU HB2 . 19916 1 385 . 1 1 43 43 GLU HB3 H 1 2.016 0.010 . . . . . A 43 GLU HB3 . 19916 1 386 . 1 1 43 43 GLU HG2 H 1 2.581 0.006 . . . . . A 43 GLU HG2 . 19916 1 387 . 1 1 43 43 GLU HG3 H 1 2.240 0.003 . . . . . A 43 GLU HG3 . 19916 1 388 . 1 1 43 43 GLU CA C 13 58.368 0.012 . . . . . A 43 GLU CA . 19916 1 389 . 1 1 43 43 GLU CB C 13 29.362 0.048 . . . . . A 43 GLU CB . 19916 1 390 . 1 1 43 43 GLU CG C 13 35.548 0.076 . . . . . A 43 GLU CG . 19916 1 391 . 1 1 43 43 GLU N N 15 121.201 0.036 . . . . . A 43 GLU N . 19916 1 392 . 1 1 44 44 GLY H H 1 9.050 0.002 . . . . . A 44 GLY H . 19916 1 393 . 1 1 44 44 GLY HA2 H 1 4.320 0.006 . . . . . A 44 GLY HA2 . 19916 1 394 . 1 1 44 44 GLY HA3 H 1 3.548 0.003 . . . . . A 44 GLY HA3 . 19916 1 395 . 1 1 44 44 GLY CA C 13 45.262 0.018 . . . . . A 44 GLY CA . 19916 1 396 . 1 1 44 44 GLY N N 15 114.085 0.016 . . . . . A 44 GLY N . 19916 1 397 . 1 1 45 45 GLU H H 1 7.732 0.003 . . . . . A 45 GLU H . 19916 1 398 . 1 1 45 45 GLU HA H 1 4.169 0.004 . . . . . A 45 GLU HA . 19916 1 399 . 1 1 45 45 GLU HB2 H 1 2.179 0.005 . . . . . A 45 GLU HB2 . 19916 1 400 . 1 1 45 45 GLU HB3 H 1 1.946 0.006 . . . . . A 45 GLU HB3 . 19916 1 401 . 1 1 45 45 GLU HG2 H 1 2.357 0.015 . . . . . A 45 GLU HG2 . 19916 1 402 . 1 1 45 45 GLU HG3 H 1 2.302 0.003 . . . . . A 45 GLU HG3 . 19916 1 403 . 1 1 45 45 GLU CA C 13 56.376 0.161 . . . . . A 45 GLU CA . 19916 1 404 . 1 1 45 45 GLU CB C 13 30.262 0.046 . . . . . A 45 GLU CB . 19916 1 405 . 1 1 45 45 GLU CG C 13 33.506 0.060 . . . . . A 45 GLU CG . 19916 1 406 . 1 1 45 45 GLU N N 15 121.062 0.020 . . . . . A 45 GLU N . 19916 1 407 . 1 1 46 46 HIS H H 1 8.779 0.005 . . . . . A 46 HIS H . 19916 1 408 . 1 1 46 46 HIS HA H 1 5.019 0.006 . . . . . A 46 HIS HA . 19916 1 409 . 1 1 46 46 HIS HB3 H 1 1.870 0.004 . . . . . A 46 HIS HB3 . 19916 1 410 . 1 1 46 46 HIS HD2 H 1 7.403 0.011 . . . . . A 46 HIS HD2 . 19916 1 411 . 1 1 46 46 HIS CA C 13 56.638 0.075 . . . . . A 46 HIS CA . 19916 1 412 . 1 1 46 46 HIS CB C 13 33.163 0.023 . . . . . A 46 HIS CB . 19916 1 413 . 1 1 46 46 HIS N N 15 126.237 0.049 . . . . . A 46 HIS N . 19916 1 414 . 1 1 47 47 VAL H H 1 8.542 0.010 . . . . . A 47 VAL H . 19916 1 415 . 1 1 47 47 VAL HA H 1 5.353 0.005 . . . . . A 47 VAL HA . 19916 1 416 . 1 1 47 47 VAL HB H 1 2.128 0.005 . . . . . A 47 VAL HB . 19916 1 417 . 1 1 47 47 VAL HG21 H 1 0.572 0.004 . . . . . A 47 VAL HG21 . 19916 1 418 . 1 1 47 47 VAL HG22 H 1 0.572 0.004 . . . . . A 47 VAL HG22 . 19916 1 419 . 1 1 47 47 VAL HG23 H 1 0.474 0.005 . . . . . A 47 VAL HG23 . 19916 1 420 . 1 1 47 47 VAL CA C 13 58.866 0.055 . . . . . A 47 VAL CA . 19916 1 421 . 1 1 47 47 VAL CB C 13 37.051 0.052 . . . . . A 47 VAL CB . 19916 1 422 . 1 1 47 47 VAL CG1 C 13 22.992 0.028 . . . . . A 47 VAL CG1 . 19916 1 423 . 1 1 47 47 VAL CG2 C 13 18.307 0.028 . . . . . A 47 VAL CG2 . 19916 1 424 . 1 1 47 47 VAL N N 15 115.625 0.023 . . . . . A 47 VAL N . 19916 1 425 . 1 1 48 48 GLU H H 1 9.064 0.007 . . . . . A 48 GLU H . 19916 1 426 . 1 1 48 48 GLU HA H 1 4.638 0.006 . . . . . A 48 GLU HA . 19916 1 427 . 1 1 48 48 GLU HB2 H 1 2.798 0.010 . . . . . A 48 GLU HB2 . 19916 1 428 . 1 1 48 48 GLU HB3 H 1 2.719 0.005 . . . . . A 48 GLU HB3 . 19916 1 429 . 1 1 48 48 GLU CA C 13 55.993 0.063 . . . . . A 48 GLU CA . 19916 1 430 . 1 1 48 48 GLU CB C 13 26.162 0.171 . . . . . A 48 GLU CB . 19916 1 431 . 1 1 48 48 GLU N N 15 114.841 0.016 . . . . . A 48 GLU N . 19916 1 432 . 1 1 49 49 PHE H H 1 8.625 0.007 . . . . . A 49 PHE H . 19916 1 433 . 1 1 49 49 PHE HA H 1 5.225 0.004 . . . . . A 49 PHE HA . 19916 1 434 . 1 1 49 49 PHE HB2 H 1 3.230 0.011 . . . . . A 49 PHE HB2 . 19916 1 435 . 1 1 49 49 PHE HB3 H 1 3.168 0.008 . . . . . A 49 PHE HB3 . 19916 1 436 . 1 1 49 49 PHE HD1 H 1 6.787 0.002 . . . . . A 49 PHE HD1 . 19916 1 437 . 1 1 49 49 PHE HD2 H 1 6.787 0.002 . . . . . A 49 PHE HD2 . 19916 1 438 . 1 1 49 49 PHE CA C 13 56.659 0.095 . . . . . A 49 PHE CA . 19916 1 439 . 1 1 49 49 PHE CB C 13 40.430 0.083 . . . . . A 49 PHE CB . 19916 1 440 . 1 1 49 49 PHE N N 15 117.577 0.015 . . . . . A 49 PHE N . 19916 1 441 . 1 1 50 50 GLU H H 1 8.987 0.003 . . . . . A 50 GLU H . 19916 1 442 . 1 1 50 50 GLU HA H 1 5.059 0.007 . . . . . A 50 GLU HA . 19916 1 443 . 1 1 50 50 GLU HB2 H 1 2.194 0.009 . . . . . A 50 GLU HB2 . 19916 1 444 . 1 1 50 50 GLU HG2 H 1 2.121 0.005 . . . . . A 50 GLU HG2 . 19916 1 445 . 1 1 50 50 GLU HG3 H 1 2.121 0.005 . . . . . A 50 GLU HG3 . 19916 1 446 . 1 1 50 50 GLU CA C 13 60.010 0.091 . . . . . A 50 GLU CA . 19916 1 447 . 1 1 50 50 GLU CB C 13 30.479 0.082 . . . . . A 50 GLU CB . 19916 1 448 . 1 1 50 50 GLU CG C 13 32.591 0.061 . . . . . A 50 GLU CG . 19916 1 449 . 1 1 50 50 GLU N N 15 110.691 0.049 . . . . . A 50 GLU N . 19916 1 450 . 1 1 51 51 VAL H H 1 8.666 0.004 . . . . . A 51 VAL H . 19916 1 451 . 1 1 51 51 VAL HA H 1 4.697 0.009 . . . . . A 51 VAL HA . 19916 1 452 . 1 1 51 51 VAL HB H 1 1.784 0.011 . . . . . A 51 VAL HB . 19916 1 453 . 1 1 51 51 VAL HG21 H 1 0.952 0.004 . . . . . A 51 VAL HG21 . 19916 1 454 . 1 1 51 51 VAL HG22 H 1 0.952 0.004 . . . . . A 51 VAL HG22 . 19916 1 455 . 1 1 51 51 VAL HG23 H 1 1.121 0.000 . . . . . A 51 VAL HG23 . 19916 1 456 . 1 1 51 51 VAL CA C 13 61.447 0.109 . . . . . A 51 VAL CA . 19916 1 457 . 1 1 51 51 VAL CB C 13 39.068 0.026 . . . . . A 51 VAL CB . 19916 1 458 . 1 1 51 51 VAL N N 15 121.237 0.072 . . . . . A 51 VAL N . 19916 1 459 . 1 1 52 52 GLU H H 1 9.288 0.005 . . . . . A 52 GLU H . 19916 1 460 . 1 1 52 52 GLU HA H 1 4.678 0.001 . . . . . A 52 GLU HA . 19916 1 461 . 1 1 52 52 GLU HB2 H 1 2.037 0.007 . . . . . A 52 GLU HB2 . 19916 1 462 . 1 1 52 52 GLU HB3 H 1 1.761 0.003 . . . . . A 52 GLU HB3 . 19916 1 463 . 1 1 52 52 GLU HG2 H 1 2.147 0.021 . . . . . A 52 GLU HG2 . 19916 1 464 . 1 1 52 52 GLU HG3 H 1 2.147 0.021 . . . . . A 52 GLU HG3 . 19916 1 465 . 1 1 52 52 GLU CA C 13 53.653 0.115 . . . . . A 52 GLU CA . 19916 1 466 . 1 1 52 52 GLU CB C 13 31.635 0.026 . . . . . A 52 GLU CB . 19916 1 467 . 1 1 52 52 GLU N N 15 127.902 0.034 . . . . . A 52 GLU N . 19916 1 468 . 1 1 54 54 GLY H H 1 9.310 0.000 . . . . . A 54 GLY H . 19916 1 469 . 1 1 54 54 GLY HA2 H 1 4.680 0.000 . . . . . A 54 GLY HA2 . 19916 1 470 . 1 1 54 54 GLY HA3 H 1 4.752 0.000 . . . . . A 54 GLY HA3 . 19916 1 471 . 1 1 55 55 ARG H H 1 8.808 0.005 . . . . . A 55 ARG H . 19916 1 472 . 1 1 55 55 ARG HA H 1 4.518 0.005 . . . . . A 55 ARG HA . 19916 1 473 . 1 1 55 55 ARG HB2 H 1 1.779 0.010 . . . . . A 55 ARG HB2 . 19916 1 474 . 1 1 55 55 ARG HB3 H 1 1.843 0.014 . . . . . A 55 ARG HB3 . 19916 1 475 . 1 1 55 55 ARG HG2 H 1 2.016 0.000 . . . . . A 55 ARG HG2 . 19916 1 476 . 1 1 55 55 ARG HG3 H 1 1.756 0.000 . . . . . A 55 ARG HG3 . 19916 1 477 . 1 1 55 55 ARG HD2 H 1 3.845 0.000 . . . . . A 55 ARG HD2 . 19916 1 478 . 1 1 55 55 ARG HD3 H 1 3.845 0.000 . . . . . A 55 ARG HD3 . 19916 1 479 . 1 1 55 55 ARG CA C 13 58.203 0.078 . . . . . A 55 ARG CA . 19916 1 480 . 1 1 55 55 ARG CB C 13 33.244 0.043 . . . . . A 55 ARG CB . 19916 1 481 . 1 1 55 55 ARG N N 15 118.579 0.012 . . . . . A 55 ARG N . 19916 1 482 . 1 1 56 56 GLY H H 1 7.784 0.002 . . . . . A 56 GLY H . 19916 1 483 . 1 1 56 56 GLY HA2 H 1 4.432 0.005 . . . . . A 56 GLY HA2 . 19916 1 484 . 1 1 56 56 GLY HA3 H 1 4.016 0.008 . . . . . A 56 GLY HA3 . 19916 1 485 . 1 1 56 56 GLY CA C 13 44.341 0.060 . . . . . A 56 GLY CA . 19916 1 486 . 1 1 56 56 GLY N N 15 113.954 0.019 . . . . . A 56 GLY N . 19916 1 487 . 1 1 57 57 GLY H H 1 8.631 0.001 . . . . . A 57 GLY H . 19916 1 488 . 1 1 57 57 GLY HA2 H 1 4.042 0.014 . . . . . A 57 GLY HA2 . 19916 1 489 . 1 1 57 57 GLY HA3 H 1 4.771 0.000 . . . . . A 57 GLY HA3 . 19916 1 490 . 1 1 57 57 GLY CA C 13 44.903 0.083 . . . . . A 57 GLY CA . 19916 1 491 . 1 1 57 57 GLY N N 15 123.476 0.031 . . . . . A 57 GLY N . 19916 1 492 . 1 1 58 58 LYS H H 1 8.155 0.006 . . . . . A 58 LYS H . 19916 1 493 . 1 1 58 58 LYS HA H 1 4.338 0.005 . . . . . A 58 LYS HA . 19916 1 494 . 1 1 58 58 LYS HB2 H 1 1.704 0.008 . . . . . A 58 LYS HB2 . 19916 1 495 . 1 1 58 58 LYS HB3 H 1 1.094 0.006 . . . . . A 58 LYS HB3 . 19916 1 496 . 1 1 58 58 LYS HG2 H 1 1.119 0.008 . . . . . A 58 LYS HG2 . 19916 1 497 . 1 1 58 58 LYS HD2 H 1 1.359 0.012 . . . . . A 58 LYS HD2 . 19916 1 498 . 1 1 58 58 LYS HD3 H 1 1.293 0.018 . . . . . A 58 LYS HD3 . 19916 1 499 . 1 1 58 58 LYS HE2 H 1 2.754 0.005 . . . . . A 58 LYS HE2 . 19916 1 500 . 1 1 58 58 LYS HE3 H 1 2.754 0.005 . . . . . A 58 LYS HE3 . 19916 1 501 . 1 1 58 58 LYS CA C 13 55.243 0.067 . . . . . A 58 LYS CA . 19916 1 502 . 1 1 58 58 LYS CB C 13 32.503 0.083 . . . . . A 58 LYS CB . 19916 1 503 . 1 1 58 58 LYS CG C 13 25.363 0.024 . . . . . A 58 LYS CG . 19916 1 504 . 1 1 58 58 LYS CD C 13 29.206 0.091 . . . . . A 58 LYS CD . 19916 1 505 . 1 1 58 58 LYS CE C 13 42.000 0.036 . . . . . A 58 LYS CE . 19916 1 506 . 1 1 58 58 LYS N N 15 114.286 0.031 . . . . . A 58 LYS N . 19916 1 507 . 1 1 59 59 GLY H H 1 7.284 0.003 . . . . . A 59 GLY H . 19916 1 508 . 1 1 59 59 GLY HA2 H 1 3.822 0.004 . . . . . A 59 GLY HA2 . 19916 1 509 . 1 1 59 59 GLY HA3 H 1 4.675 0.000 . . . . . A 59 GLY HA3 . 19916 1 510 . 1 1 59 59 GLY CA C 13 44.348 0.042 . . . . . A 59 GLY CA . 19916 1 511 . 1 1 59 59 GLY N N 15 107.822 0.035 . . . . . A 59 GLY N . 19916 1 512 . 1 1 60 60 PRO HA H 1 4.869 0.008 . . . . . A 60 PRO HA . 19916 1 513 . 1 1 60 60 PRO HB2 H 1 2.337 0.003 . . . . . A 60 PRO HB2 . 19916 1 514 . 1 1 60 60 PRO HB3 H 1 1.947 0.015 . . . . . A 60 PRO HB3 . 19916 1 515 . 1 1 60 60 PRO HG2 H 1 2.327 0.002 . . . . . A 60 PRO HG2 . 19916 1 516 . 1 1 60 60 PRO HG3 H 1 2.050 0.004 . . . . . A 60 PRO HG3 . 19916 1 517 . 1 1 60 60 PRO HD2 H 1 3.844 0.011 . . . . . A 60 PRO HD2 . 19916 1 518 . 1 1 60 60 PRO HD3 H 1 3.683 0.003 . . . . . A 60 PRO HD3 . 19916 1 519 . 1 1 60 60 PRO CA C 13 63.185 0.031 . . . . . A 60 PRO CA . 19916 1 520 . 1 1 60 60 PRO CB C 13 32.891 0.058 . . . . . A 60 PRO CB . 19916 1 521 . 1 1 60 60 PRO CG C 13 27.381 0.039 . . . . . A 60 PRO CG . 19916 1 522 . 1 1 60 60 PRO CD C 13 49.605 0.030 . . . . . A 60 PRO CD . 19916 1 523 . 1 1 61 61 GLN H H 1 8.814 0.003 . . . . . A 61 GLN H . 19916 1 524 . 1 1 61 61 GLN HA H 1 5.181 0.005 . . . . . A 61 GLN HA . 19916 1 525 . 1 1 61 61 GLN HB3 H 1 1.477 0.002 . . . . . A 61 GLN HB3 . 19916 1 526 . 1 1 61 61 GLN HE21 H 1 7.406 0.003 . . . . . A 61 GLN HE21 . 19916 1 527 . 1 1 61 61 GLN HE22 H 1 6.854 0.001 . . . . . A 61 GLN HE22 . 19916 1 528 . 1 1 61 61 GLN CA C 13 50.924 0.025 . . . . . A 61 GLN CA . 19916 1 529 . 1 1 61 61 GLN CB C 13 22.667 0.053 . . . . . A 61 GLN CB . 19916 1 530 . 1 1 61 61 GLN N N 15 125.734 0.037 . . . . . A 61 GLN N . 19916 1 531 . 1 1 61 61 GLN NE2 N 15 110.711 0.023 . . . . . A 61 GLN NE2 . 19916 1 532 . 1 1 62 62 ALA H H 1 8.976 0.005 . . . . . A 62 ALA H . 19916 1 533 . 1 1 62 62 ALA HA H 1 5.051 0.003 . . . . . A 62 ALA HA . 19916 1 534 . 1 1 62 62 ALA HB1 H 1 0.860 0.003 . . . . . A 62 ALA HB1 . 19916 1 535 . 1 1 62 62 ALA HB2 H 1 0.860 0.003 . . . . . A 62 ALA HB2 . 19916 1 536 . 1 1 62 62 ALA HB3 H 1 0.860 0.003 . . . . . A 62 ALA HB3 . 19916 1 537 . 1 1 62 62 ALA CA C 13 51.065 0.094 . . . . . A 62 ALA CA . 19916 1 538 . 1 1 62 62 ALA CB C 13 20.215 0.050 . . . . . A 62 ALA CB . 19916 1 539 . 1 1 62 62 ALA N N 15 122.339 0.023 . . . . . A 62 ALA N . 19916 1 540 . 1 1 63 63 LYS H H 1 9.213 0.020 . . . . . A 63 LYS H . 19916 1 541 . 1 1 63 63 LYS HA H 1 4.616 0.005 . . . . . A 63 LYS HA . 19916 1 542 . 1 1 63 63 LYS HB2 H 1 2.119 0.000 . . . . . A 63 LYS HB2 . 19916 1 543 . 1 1 63 63 LYS HB3 H 1 2.119 0.000 . . . . . A 63 LYS HB3 . 19916 1 544 . 1 1 63 63 LYS HG2 H 1 1.524 0.000 . . . . . A 63 LYS HG2 . 19916 1 545 . 1 1 63 63 LYS HG3 H 1 1.383 0.000 . . . . . A 63 LYS HG3 . 19916 1 546 . 1 1 63 63 LYS HD2 H 1 1.118 0.000 . . . . . A 63 LYS HD2 . 19916 1 547 . 1 1 63 63 LYS HD3 H 1 1.118 0.000 . . . . . A 63 LYS HD3 . 19916 1 548 . 1 1 63 63 LYS HE2 H 1 3.537 0.003 . . . . . A 63 LYS HE2 . 19916 1 549 . 1 1 63 63 LYS HE3 H 1 3.537 0.003 . . . . . A 63 LYS HE3 . 19916 1 550 . 1 1 63 63 LYS CA C 13 53.434 0.008 . . . . . A 63 LYS CA . 19916 1 551 . 1 1 63 63 LYS N N 15 108.503 0.020 . . . . . A 63 LYS N . 19916 1 552 . 1 1 64 64 LYS H H 1 9.294 0.004 . . . . . A 64 LYS H . 19916 1 553 . 1 1 64 64 LYS HA H 1 4.132 0.006 . . . . . A 64 LYS HA . 19916 1 554 . 1 1 64 64 LYS HB2 H 1 2.763 0.005 . . . . . A 64 LYS HB2 . 19916 1 555 . 1 1 64 64 LYS HB3 H 1 2.239 0.002 . . . . . A 64 LYS HB3 . 19916 1 556 . 1 1 64 64 LYS HG3 H 1 1.522 0.008 . . . . . A 64 LYS HG3 . 19916 1 557 . 1 1 64 64 LYS HE2 H 1 3.532 0.000 . . . . . A 64 LYS HE2 . 19916 1 558 . 1 1 64 64 LYS HE3 H 1 3.532 0.000 . . . . . A 64 LYS HE3 . 19916 1 559 . 1 1 64 64 LYS CA C 13 54.661 0.078 . . . . . A 64 LYS CA . 19916 1 560 . 1 1 64 64 LYS CB C 13 38.255 0.031 . . . . . A 64 LYS CB . 19916 1 561 . 1 1 64 64 LYS N N 15 116.634 0.019 . . . . . A 64 LYS N . 19916 1 562 . 1 1 65 65 VAL H H 1 8.124 0.006 . . . . . A 65 VAL H . 19916 1 563 . 1 1 65 65 VAL HA H 1 4.648 0.010 . . . . . A 65 VAL HA . 19916 1 564 . 1 1 65 65 VAL HB H 1 1.718 0.004 . . . . . A 65 VAL HB . 19916 1 565 . 1 1 65 65 VAL HG21 H 1 0.590 0.008 . . . . . A 65 VAL HG21 . 19916 1 566 . 1 1 65 65 VAL HG22 H 1 0.590 0.008 . . . . . A 65 VAL HG22 . 19916 1 567 . 1 1 65 65 VAL HG23 H 1 0.633 0.009 . . . . . A 65 VAL HG23 . 19916 1 568 . 1 1 65 65 VAL CA C 13 63.462 0.038 . . . . . A 65 VAL CA . 19916 1 569 . 1 1 65 65 VAL CB C 13 31.514 0.040 . . . . . A 65 VAL CB . 19916 1 570 . 1 1 65 65 VAL CG1 C 13 22.590 0.119 . . . . . A 65 VAL CG1 . 19916 1 571 . 1 1 65 65 VAL CG2 C 13 21.643 0.073 . . . . . A 65 VAL CG2 . 19916 1 572 . 1 1 65 65 VAL N N 15 118.143 0.019 . . . . . A 65 VAL N . 19916 1 573 . 1 1 66 66 ARG H H 1 9.062 0.002 . . . . . A 66 ARG H . 19916 1 574 . 1 1 66 66 ARG HA H 1 4.765 0.003 . . . . . A 66 ARG HA . 19916 1 575 . 1 1 66 66 ARG HB2 H 1 2.148 0.004 . . . . . A 66 ARG HB2 . 19916 1 576 . 1 1 66 66 ARG HG3 H 1 1.115 0.003 . . . . . A 66 ARG HG3 . 19916 1 577 . 1 1 66 66 ARG CA C 13 59.673 0.030 . . . . . A 66 ARG CA . 19916 1 578 . 1 1 66 66 ARG CB C 13 31.738 0.066 . . . . . A 66 ARG CB . 19916 1 579 . 1 1 66 66 ARG CG C 13 21.556 0.035 . . . . . A 66 ARG CG . 19916 1 580 . 1 1 66 66 ARG N N 15 120.977 0.020 . . . . . A 66 ARG N . 19916 1 581 . 1 1 67 67 ARG H H 1 8.651 0.004 . . . . . A 67 ARG H . 19916 1 582 . 1 1 67 67 ARG HA H 1 4.627 0.003 . . . . . A 67 ARG HA . 19916 1 583 . 1 1 67 67 ARG HB2 H 1 1.815 0.005 . . . . . A 67 ARG HB2 . 19916 1 584 . 1 1 67 67 ARG CA C 13 59.469 0.058 . . . . . A 67 ARG CA . 19916 1 585 . 1 1 67 67 ARG CB C 13 33.863 0.096 . . . . . A 67 ARG CB . 19916 1 586 . 1 1 67 67 ARG N N 15 119.118 0.015 . . . . . A 67 ARG N . 19916 1 587 . 1 1 68 68 ILE H H 1 7.969 0.002 . . . . . A 68 ILE H . 19916 1 588 . 1 1 68 68 ILE HA H 1 4.251 0.006 . . . . . A 68 ILE HA . 19916 1 589 . 1 1 68 68 ILE HB H 1 1.573 0.004 . . . . . A 68 ILE HB . 19916 1 590 . 1 1 68 68 ILE HG12 H 1 1.505 0.006 . . . . . A 68 ILE HG12 . 19916 1 591 . 1 1 68 68 ILE HG13 H 1 0.855 0.006 . . . . . A 68 ILE HG13 . 19916 1 592 . 1 1 68 68 ILE HG21 H 1 1.349 0.005 . . . . . A 68 ILE HG21 . 19916 1 593 . 1 1 68 68 ILE HG22 H 1 1.349 0.005 . . . . . A 68 ILE HG22 . 19916 1 594 . 1 1 68 68 ILE HG23 H 1 1.349 0.005 . . . . . A 68 ILE HG23 . 19916 1 595 . 1 1 68 68 ILE HD11 H 1 0.563 0.000 . . . . . A 68 ILE HD11 . 19916 1 596 . 1 1 68 68 ILE HD12 H 1 0.563 0.000 . . . . . A 68 ILE HD12 . 19916 1 597 . 1 1 68 68 ILE HD13 H 1 0.563 0.000 . . . . . A 68 ILE HD13 . 19916 1 598 . 1 1 68 68 ILE CA C 13 56.391 0.038 . . . . . A 68 ILE CA . 19916 1 599 . 1 1 68 68 ILE CB C 13 43.585 0.072 . . . . . A 68 ILE CB . 19916 1 600 . 1 1 68 68 ILE CG1 C 13 27.426 0.060 . . . . . A 68 ILE CG1 . 19916 1 601 . 1 1 68 68 ILE N N 15 131.532 0.024 . . . . . A 68 ILE N . 19916 1 stop_ save_