data_4207 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4207 _Entry.Title ; CRO Repressor Insertion Mutant K56-[DGEVK] ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1998-10-11 _Entry.Accession_date 1998-10-11 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _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 M. Mossing . C. . 4207 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4207 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 77 4207 '1H chemical shifts' 434 4207 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 . . 2000-03-10 . original author 'Original release.' 4207 1 . . 2002-07-12 . update BMRB 'Modify the saveframe name.' 4207 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4207 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 98227860 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Mossing, M.C., "Solution Structure and Dynamics of a Designed Monomeric Variant of the Lambda CRO Repressor," Protein Sci. 7, 983-993 (1998). ; _Citation.Title ; Solution Structure and Dynamics of a Designed Monomeric Variant of the Lambda CRO Repressor ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein Science' _Citation.Journal_volume 7 _Citation.Journal_issue . _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 983 _Citation.Page_last 993 _Citation.Year 1998 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Mossing . C. . 4207 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'gene regulating protein' 4207 1 stop_ save_ save_citation_one _Citation.Sf_category citations _Citation.Sf_framecode citation_one _Citation.Entry_ID 4207 _Citation.ID 2 _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 8589602 _Citation.Full_citation ; Wishart, D. S., Bigam, C. G., Yao, J., Abildgaard, F., Dyson, H. J., Oldfield, E., Markley, J. L., and Sykes, B. D. J. Biomol. NMR 6, 135-140 (1995). ; _Citation.Title '1H, 13C and 15N chemical shift referencing in biomolecular NMR.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full 'Journal of biomolecular NMR' _Citation.Journal_volume 6 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 0925-2738 _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 135 _Citation.Page_last 140 _Citation.Year 1995 _Citation.Details ; A considerable degree of variability exists in the way that 1H, 13C and 15N chemical shifts are reported and referenced for biomolecules. In this article we explore some of the reasons for this situation and propose guidelines for future chemical shift referencing and for conversion from many common 1H, 13C and 15N chemical shift standards, now used in biomolecular NMR, to those proposed here. ; 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 S' Wishart D. S. . 4207 2 2 'C G' Bigam C. G. . 4207 2 3 J Yao J. . . 4207 2 4 F Abildgaard F. . . 4207 2 5 'H J' Dyson H. J. . 4207 2 6 E Oldfield E. . . 4207 2 7 'J L' Markley J. L. . 4207 2 8 'B D' Sykes B. D. . 4207 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_CRO-K56-DGEVK _Assembly.Sf_category assembly _Assembly.Sf_framecode system_CRO-K56-DGEVK _Assembly.Entry_ID 4207 _Assembly.ID 1 _Assembly.Name 'CRO Repressor Insertion Mutant K56-[DGEVK]' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4207 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 CRO-K56-[DGEVK] 1 $CRO-K56-DGEVK . . . native . . . . . 4207 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID CRO-K56-[DGEVK] abbreviation 4207 1 'CRO Repressor Insertion Mutant K56-[DGEVK]' system 4207 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CRO-K56-DGEVK _Entity.Sf_category entity _Entity.Sf_framecode CRO-K56-DGEVK _Entity.Entry_ID 4207 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'CRO Repressor Insertion Mutant K56-[DGEVK]' _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 ; MEQRITLKDYAMRFGQTKTA KDLGVYQSAINKAIHAGRKI FLTINADGSVYAEEVKDGEV KPFPSNKKTTA ; _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 1D1M . "Crystal Structure Of Cro K56-[dgevk]-F58w Mutant" . . . . . 91.55 65 98.46 100.00 6.13e-39 . . . . 4207 1 2 no PDB 1ORC . "Cro Repressor Insertion Mutant K56-[dgevk]" . . . . . 100.00 71 100.00 100.00 1.03e-43 . . . . 4207 1 3 no PDB 2ORC . "Cro Repressor Insertion Mutant K56-[dgevk], Nmr, 32 Structures" . . . . . 100.00 71 100.00 100.00 1.03e-43 . . . . 4207 1 4 no PDB 3ORC . "Crystal Structure Of An Engineered Cro Monomer Bound Nonspecifically To Dna" . . . . . 91.55 65 100.00 100.00 2.18e-39 . . . . 4207 1 5 no GB EEW86110 . "conserved hypothetical protein, partial [Brucella melitensis bv. 1 str. 16M]" . . . . . 71.83 51 100.00 100.00 4.96e-28 . . . . 4207 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CRO-K56-[DGEVK] abbreviation 4207 1 'CRO Repressor Insertion Mutant K56-[DGEVK]' common 4207 1 INS(K56-DGEVK) variant 4207 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 . MET . 4207 1 2 . GLU . 4207 1 3 . GLN . 4207 1 4 . ARG . 4207 1 5 . ILE . 4207 1 6 . THR . 4207 1 7 . LEU . 4207 1 8 . LYS . 4207 1 9 . ASP . 4207 1 10 . TYR . 4207 1 11 . ALA . 4207 1 12 . MET . 4207 1 13 . ARG . 4207 1 14 . PHE . 4207 1 15 . GLY . 4207 1 16 . GLN . 4207 1 17 . THR . 4207 1 18 . LYS . 4207 1 19 . THR . 4207 1 20 . ALA . 4207 1 21 . LYS . 4207 1 22 . ASP . 4207 1 23 . LEU . 4207 1 24 . GLY . 4207 1 25 . VAL . 4207 1 26 . TYR . 4207 1 27 . GLN . 4207 1 28 . SER . 4207 1 29 . ALA . 4207 1 30 . ILE . 4207 1 31 . ASN . 4207 1 32 . LYS . 4207 1 33 . ALA . 4207 1 34 . ILE . 4207 1 35 . HIS . 4207 1 36 . ALA . 4207 1 37 . GLY . 4207 1 38 . ARG . 4207 1 39 . LYS . 4207 1 40 . ILE . 4207 1 41 . PHE . 4207 1 42 . LEU . 4207 1 43 . THR . 4207 1 44 . ILE . 4207 1 45 . ASN . 4207 1 46 . ALA . 4207 1 47 . ASP . 4207 1 48 . GLY . 4207 1 49 . SER . 4207 1 50 . VAL . 4207 1 51 . TYR . 4207 1 52 . ALA . 4207 1 53 . GLU . 4207 1 54 . GLU . 4207 1 55 . VAL . 4207 1 56 . LYS . 4207 1 57 . ASP . 4207 1 58 . GLY . 4207 1 59 . GLU . 4207 1 60 . VAL . 4207 1 61 . LYS . 4207 1 62 . PRO . 4207 1 63 . PHE . 4207 1 64 . PRO . 4207 1 65 . SER . 4207 1 66 . ASN . 4207 1 67 . LYS . 4207 1 68 . LYS . 4207 1 69 . THR . 4207 1 70 . THR . 4207 1 71 . ALA . 4207 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 4207 1 . GLU 2 2 4207 1 . GLN 3 3 4207 1 . ARG 4 4 4207 1 . ILE 5 5 4207 1 . THR 6 6 4207 1 . LEU 7 7 4207 1 . LYS 8 8 4207 1 . ASP 9 9 4207 1 . TYR 10 10 4207 1 . ALA 11 11 4207 1 . MET 12 12 4207 1 . ARG 13 13 4207 1 . PHE 14 14 4207 1 . GLY 15 15 4207 1 . GLN 16 16 4207 1 . THR 17 17 4207 1 . LYS 18 18 4207 1 . THR 19 19 4207 1 . ALA 20 20 4207 1 . LYS 21 21 4207 1 . ASP 22 22 4207 1 . LEU 23 23 4207 1 . GLY 24 24 4207 1 . VAL 25 25 4207 1 . TYR 26 26 4207 1 . GLN 27 27 4207 1 . SER 28 28 4207 1 . ALA 29 29 4207 1 . ILE 30 30 4207 1 . ASN 31 31 4207 1 . LYS 32 32 4207 1 . ALA 33 33 4207 1 . ILE 34 34 4207 1 . HIS 35 35 4207 1 . ALA 36 36 4207 1 . GLY 37 37 4207 1 . ARG 38 38 4207 1 . LYS 39 39 4207 1 . ILE 40 40 4207 1 . PHE 41 41 4207 1 . LEU 42 42 4207 1 . THR 43 43 4207 1 . ILE 44 44 4207 1 . ASN 45 45 4207 1 . ALA 46 46 4207 1 . ASP 47 47 4207 1 . GLY 48 48 4207 1 . SER 49 49 4207 1 . VAL 50 50 4207 1 . TYR 51 51 4207 1 . ALA 52 52 4207 1 . GLU 53 53 4207 1 . GLU 54 54 4207 1 . VAL 55 55 4207 1 . LYS 56 56 4207 1 . ASP 57 57 4207 1 . GLY 58 58 4207 1 . GLU 59 59 4207 1 . VAL 60 60 4207 1 . LYS 61 61 4207 1 . PRO 62 62 4207 1 . PHE 63 63 4207 1 . PRO 64 64 4207 1 . SER 65 65 4207 1 . ASN 66 66 4207 1 . LYS 67 67 4207 1 . LYS 68 68 4207 1 . THR 69 69 4207 1 . THR 70 70 4207 1 . ALA 71 71 4207 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 4207 _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 $CRO-K56-DGEVK . 10710 . . 'Lambda phage group bacteriophage lambda' 'bacteriophage lambda' . . . . 'Lambda phage group' 'bacteriophage lambda' . . . . . . . . . . . . . . . . . . . . . 4207 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 4207 _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 $CRO-K56-DGEVK . 'recombinant technology' 'Escherichia coli' E.coli . . Escherichia coli . X90 . . . . . . . . . . . . . . . . . . . . . 4207 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4207 _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 'CRO Repressor Insertion Mutant K56-[DGEVK]' . . . 1 $CRO-K56-DGEVK . . . . . mM . . . . 4207 1 2 H2O . . . . . . . 90 . . % . . . . 4207 1 3 D2O . . . . . . . 10 . . % . . . . 4207 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4207 _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' 0.02 . M 4207 1 pH 4.6 . n/a 4207 1 pressure 1 . atm 4207 1 temperature 298 . K 4207 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4207 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY-plus _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_two _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_two _NMR_spectrometer.Entry_ID 4207 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY-plus _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 4207 _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_one Varian UNITY-plus . 500 . . . 4207 1 2 NMR_spectrometer_two Varian UNITY-plus . 600 . . . 4207 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 4207 _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 NOESY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4207 1 2 COSY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4207 1 3 TOCSY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4207 1 4 HSQC-NOESY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4207 1 5 HSQC-TOCSY . . . . . . . . . . . 1 $sample_one . . . . . . . . . . . . . . . . . . . . . . . . . . 4207 1 stop_ 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 4207 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 4207 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 4207 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 4207 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name HSQC-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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 4207 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HSQC-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _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_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4207 _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 . 'methyl protons' . . . . ppm . . . . . . . . . . . . . 4207 1 N 15 . 'methyl protons' . . . . ppm . . . . . . . . . . . . . 4207 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_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4207 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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_one . 4207 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET HA H 1 4.18 . . 1 . . . . . . . . 4207 1 2 . 1 1 1 1 MET HB2 H 1 2.25 . . 2 . . . . . . . . 4207 1 3 . 1 1 2 2 GLU N N 15 124.2 . . 1 . . . . . . . . 4207 1 4 . 1 1 2 2 GLU H H 1 8.97 . . 1 . . . . . . . . 4207 1 5 . 1 1 2 2 GLU HA H 1 4.54 . . 1 . . . . . . . . 4207 1 6 . 1 1 2 2 GLU HB2 H 1 2.04 . . 2 . . . . . . . . 4207 1 7 . 1 1 2 2 GLU HB3 H 1 2.16 . . 2 . . . . . . . . 4207 1 8 . 1 1 2 2 GLU HG2 H 1 2.37 . . 2 . . . . . . . . 4207 1 9 . 1 1 3 3 GLN N N 15 122 . . 1 . . . . . . . . 4207 1 10 . 1 1 3 3 GLN H H 1 8.6 . . 1 . . . . . . . . 4207 1 11 . 1 1 3 3 GLN HA H 1 4.54 . . 1 . . . . . . . . 4207 1 12 . 1 1 3 3 GLN HB2 H 1 2.19 . . 2 . . . . . . . . 4207 1 13 . 1 1 3 3 GLN HB3 H 1 2.06 . . 2 . . . . . . . . 4207 1 14 . 1 1 3 3 GLN HG2 H 1 2.44 . . 2 . . . . . . . . 4207 1 15 . 1 1 3 3 GLN HG3 H 1 2.40 . . 2 . . . . . . . . 4207 1 16 . 1 1 3 3 GLN NE2 N 15 112 . . 1 . . . . . . . . 4207 1 17 . 1 1 3 3 GLN HE21 H 1 7.59 . . 2 . . . . . . . . 4207 1 18 . 1 1 3 3 GLN HE22 H 1 6.93 . . 2 . . . . . . . . 4207 1 19 . 1 1 4 4 ARG N N 15 122.9 . . 1 . . . . . . . . 4207 1 20 . 1 1 4 4 ARG H H 1 8.38 . . 1 . . . . . . . . 4207 1 21 . 1 1 4 4 ARG HA H 1 5.07 . . 1 . . . . . . . . 4207 1 22 . 1 1 4 4 ARG HB2 H 1 1.82 . . 2 . . . . . . . . 4207 1 23 . 1 1 4 4 ARG HB3 H 1 1.71 . . 2 . . . . . . . . 4207 1 24 . 1 1 4 4 ARG HG2 H 1 1.59 . . 2 . . . . . . . . 4207 1 25 . 1 1 4 4 ARG HD2 H 1 2.99 . . 2 . . . . . . . . 4207 1 26 . 1 1 4 4 ARG NE N 15 84.6 . . 1 . . . . . . . . 4207 1 27 . 1 1 4 4 ARG HE H 1 6.96 . . 1 . . . . . . . . 4207 1 28 . 1 1 5 5 ILE N N 15 124.3 . . 1 . . . . . . . . 4207 1 29 . 1 1 5 5 ILE H H 1 9.27 . . 1 . . . . . . . . 4207 1 30 . 1 1 5 5 ILE HA H 1 4.83 . . 1 . . . . . . . . 4207 1 31 . 1 1 5 5 ILE HB H 1 2.08 . . 1 . . . . . . . . 4207 1 32 . 1 1 5 5 ILE HG12 H 1 1.47 . . 2 . . . . . . . . 4207 1 33 . 1 1 5 5 ILE HG13 H 1 1.91 . . 2 . . . . . . . . 4207 1 34 . 1 1 5 5 ILE HG21 H 1 1.34 . . 1 . . . . . . . . 4207 1 35 . 1 1 5 5 ILE HG22 H 1 1.34 . . 1 . . . . . . . . 4207 1 36 . 1 1 5 5 ILE HG23 H 1 1.34 . . 1 . . . . . . . . 4207 1 37 . 1 1 5 5 ILE HD11 H 1 1.1 . . 1 . . . . . . . . 4207 1 38 . 1 1 5 5 ILE HD12 H 1 1.1 . . 1 . . . . . . . . 4207 1 39 . 1 1 5 5 ILE HD13 H 1 1.1 . . 1 . . . . . . . . 4207 1 40 . 1 1 6 6 THR N N 15 117.9 . . 1 . . . . . . . . 4207 1 41 . 1 1 6 6 THR H H 1 9.3 . . 1 . . . . . . . . 4207 1 42 . 1 1 6 6 THR HA H 1 4.43 . . 1 . . . . . . . . 4207 1 43 . 1 1 6 6 THR HB H 1 4.63 . . 1 . . . . . . . . 4207 1 44 . 1 1 6 6 THR HG21 H 1 1.48 . . 1 . . . . . . . . 4207 1 45 . 1 1 6 6 THR HG22 H 1 1.48 . . 1 . . . . . . . . 4207 1 46 . 1 1 6 6 THR HG23 H 1 1.48 . . 1 . . . . . . . . 4207 1 47 . 1 1 7 7 LEU N N 15 121.5 . . 1 . . . . . . . . 4207 1 48 . 1 1 7 7 LEU H H 1 7.76 . . 1 . . . . . . . . 4207 1 49 . 1 1 7 7 LEU HA H 1 3.99 . . 1 . . . . . . . . 4207 1 50 . 1 1 7 7 LEU HB2 H 1 1.75 . . 2 . . . . . . . . 4207 1 51 . 1 1 7 7 LEU HG H 1 1.48 . . 1 . . . . . . . . 4207 1 52 . 1 1 7 7 LEU HD11 H 1 0.085 . . 1 . . . . . . . . 4207 1 53 . 1 1 7 7 LEU HD12 H 1 0.085 . . 1 . . . . . . . . 4207 1 54 . 1 1 7 7 LEU HD13 H 1 0.085 . . 1 . . . . . . . . 4207 1 55 . 1 1 7 7 LEU HD21 H 1 0.069 . . 1 . . . . . . . . 4207 1 56 . 1 1 7 7 LEU HD22 H 1 0.069 . . 1 . . . . . . . . 4207 1 57 . 1 1 7 7 LEU HD23 H 1 0.069 . . 1 . . . . . . . . 4207 1 58 . 1 1 8 8 LYS N N 15 116.7 . . 1 . . . . . . . . 4207 1 59 . 1 1 8 8 LYS H H 1 8.6 . . 1 . . . . . . . . 4207 1 60 . 1 1 8 8 LYS HA H 1 3.86 . . 1 . . . . . . . . 4207 1 61 . 1 1 8 8 LYS HB2 H 1 1.75 . . 2 . . . . . . . . 4207 1 62 . 1 1 8 8 LYS HG2 H 1 1.48 . . 1 . . . . . . . . 4207 1 63 . 1 1 8 8 LYS HG3 H 1 1.43 . . 1 . . . . . . . . 4207 1 64 . 1 1 8 8 LYS HD2 H 1 1.8 . . 2 . . . . . . . . 4207 1 65 . 1 1 8 8 LYS HE2 H 1 3.04 . . 2 . . . . . . . . 4207 1 66 . 1 1 9 9 ASP N N 15 119.7 . . 1 . . . . . . . . 4207 1 67 . 1 1 9 9 ASP H H 1 8 . . 1 . . . . . . . . 4207 1 68 . 1 1 9 9 ASP HA H 1 4.48 . . 1 . . . . . . . . 4207 1 69 . 1 1 9 9 ASP HB2 H 1 2.98 . . 1 . . . . . . . . 4207 1 70 . 1 1 9 9 ASP HB3 H 1 2.68 . . 1 . . . . . . . . 4207 1 71 . 1 1 10 10 TYR N N 15 124.3 . . 1 . . . . . . . . 4207 1 72 . 1 1 10 10 TYR H H 1 8.95 . . 1 . . . . . . . . 4207 1 73 . 1 1 10 10 TYR HA H 1 4 . . 1 . . . . . . . . 4207 1 74 . 1 1 10 10 TYR HB2 H 1 3.26 . . 1 . . . . . . . . 4207 1 75 . 1 1 10 10 TYR HB3 H 1 2.98 . . 1 . . . . . . . . 4207 1 76 . 1 1 10 10 TYR HD1 H 1 7.31 . . 3 . . . . . . . . 4207 1 77 . 1 1 10 10 TYR HE1 H 1 6.6 . . 3 . . . . . . . . 4207 1 78 . 1 1 11 11 ALA N N 15 119.7 . . 1 . . . . . . . . 4207 1 79 . 1 1 11 11 ALA H H 1 8.94 . . 1 . . . . . . . . 4207 1 80 . 1 1 11 11 ALA HA H 1 4.2 . . 1 . . . . . . . . 4207 1 81 . 1 1 11 11 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 4207 1 82 . 1 1 11 11 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 4207 1 83 . 1 1 11 11 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 4207 1 84 . 1 1 12 12 MET N N 15 119 . . 1 . . . . . . . . 4207 1 85 . 1 1 12 12 MET H H 1 8.15 . . 1 . . . . . . . . 4207 1 86 . 1 1 12 12 MET HA H 1 4.24 . . 1 . . . . . . . . 4207 1 87 . 1 1 12 12 MET HB2 H 1 2.28 . . 2 . . . . . . . . 4207 1 88 . 1 1 12 12 MET HB3 H 1 2.21 . . 2 . . . . . . . . 4207 1 89 . 1 1 12 12 MET HG2 H 1 2.80 . . 2 . . . . . . . . 4207 1 90 . 1 1 12 12 MET HG3 H 1 2.67 . . 2 . . . . . . . . 4207 1 91 . 1 1 13 13 ARG N N 15 118.8 . . 1 . . . . . . . . 4207 1 92 . 1 1 13 13 ARG H H 1 7.69 . . 1 . . . . . . . . 4207 1 93 . 1 1 13 13 ARG HA H 1 3.89 . . 1 . . . . . . . . 4207 1 94 . 1 1 13 13 ARG HB2 H 1 1.48 . . 1 . . . . . . . . 4207 1 95 . 1 1 13 13 ARG HB3 H 1 1.14 . . 1 . . . . . . . . 4207 1 96 . 1 1 13 13 ARG HG2 H 1 0.55 . . 2 . . . . . . . . 4207 1 97 . 1 1 13 13 ARG HD2 H 1 2.74 . . 2 . . . . . . . . 4207 1 98 . 1 1 13 13 ARG HD3 H 1 2.69 . . 2 . . . . . . . . 4207 1 99 . 1 1 13 13 ARG NE N 15 84.9 . . 1 . . . . . . . . 4207 1 100 . 1 1 13 13 ARG HE H 1 6.97 . . 1 . . . . . . . . 4207 1 101 . 1 1 14 14 PHE N N 15 113.8 . . 1 . . . . . . . . 4207 1 102 . 1 1 14 14 PHE H H 1 8.44 . . 1 . . . . . . . . 4207 1 103 . 1 1 14 14 PHE HA H 1 4.73 . . 1 . . . . . . . . 4207 1 104 . 1 1 14 14 PHE HB2 H 1 3.03 . . 2 . . . . . . . . 4207 1 105 . 1 1 14 14 PHE HB3 H 1 2.46 . . 2 . . . . . . . . 4207 1 106 . 1 1 14 14 PHE HD1 H 1 6.56 . . 3 . . . . . . . . 4207 1 107 . 1 1 14 14 PHE HE1 H 1 7.04 . . 3 . . . . . . . . 4207 1 108 . 1 1 14 14 PHE HZ H 1 7.19 . . 1 . . . . . . . . 4207 1 109 . 1 1 15 15 GLY N N 15 110.2 . . 1 . . . . . . . . 4207 1 110 . 1 1 15 15 GLY H H 1 7.98 . . 1 . . . . . . . . 4207 1 111 . 1 1 15 15 GLY HA2 H 1 4.72 . . 1 . . . . . . . . 4207 1 112 . 1 1 15 15 GLY HA3 H 1 4.13 . . 1 . . . . . . . . 4207 1 113 . 1 1 16 16 GLN N N 15 123.4 . . 1 . . . . . . . . 4207 1 114 . 1 1 16 16 GLN H H 1 9.39 . . 1 . . . . . . . . 4207 1 115 . 1 1 16 16 GLN HA H 1 3.91 . . 1 . . . . . . . . 4207 1 116 . 1 1 16 16 GLN HB2 H 1 2.19 . . 2 . . . . . . . . 4207 1 117 . 1 1 16 16 GLN NE2 N 15 109.3 . . 1 . . . . . . . . 4207 1 118 . 1 1 16 16 GLN HE21 H 1 7.57 . . 2 . . . . . . . . 4207 1 119 . 1 1 16 16 GLN HE22 H 1 7.03 . . 2 . . . . . . . . 4207 1 120 . 1 1 17 17 THR N N 15 117.3 . . 1 . . . . . . . . 4207 1 121 . 1 1 17 17 THR H H 1 8.51 . . 1 . . . . . . . . 4207 1 122 . 1 1 17 17 THR HA H 1 3.99 . . 1 . . . . . . . . 4207 1 123 . 1 1 17 17 THR HB H 1 4.2 . . 1 . . . . . . . . 4207 1 124 . 1 1 17 17 THR HG21 H 1 1.36 . . 1 . . . . . . . . 4207 1 125 . 1 1 17 17 THR HG22 H 1 1.36 . . 1 . . . . . . . . 4207 1 126 . 1 1 17 17 THR HG23 H 1 1.36 . . 1 . . . . . . . . 4207 1 127 . 1 1 18 18 LYS N N 15 124 . . 1 . . . . . . . . 4207 1 128 . 1 1 18 18 LYS H H 1 8.93 . . 1 . . . . . . . . 4207 1 129 . 1 1 18 18 LYS HA H 1 4.16 . . 1 . . . . . . . . 4207 1 130 . 1 1 18 18 LYS HB2 H 1 1.87 . . 2 . . . . . . . . 4207 1 131 . 1 1 18 18 LYS HG2 H 1 1.66 . . 2 . . . . . . . . 4207 1 132 . 1 1 18 18 LYS HG3 H 1 1.97 . . 2 . . . . . . . . 4207 1 133 . 1 1 19 19 THR N N 15 113.9 . . 1 . . . . . . . . 4207 1 134 . 1 1 19 19 THR H H 1 7.57 . . 1 . . . . . . . . 4207 1 135 . 1 1 19 19 THR HA H 1 3.92 . . 1 . . . . . . . . 4207 1 136 . 1 1 19 19 THR HB H 1 4.29 . . 1 . . . . . . . . 4207 1 137 . 1 1 19 19 THR HG21 H 1 1.23 . . 1 . . . . . . . . 4207 1 138 . 1 1 19 19 THR HG22 H 1 1.23 . . 1 . . . . . . . . 4207 1 139 . 1 1 19 19 THR HG23 H 1 1.23 . . 1 . . . . . . . . 4207 1 140 . 1 1 20 20 ALA N N 15 121.7 . . 1 . . . . . . . . 4207 1 141 . 1 1 20 20 ALA H H 1 8.1 . . 1 . . . . . . . . 4207 1 142 . 1 1 20 20 ALA HA H 1 3.85 . . 1 . . . . . . . . 4207 1 143 . 1 1 20 20 ALA HB1 H 1 1.61 . . 1 . . . . . . . . 4207 1 144 . 1 1 20 20 ALA HB2 H 1 1.61 . . 1 . . . . . . . . 4207 1 145 . 1 1 20 20 ALA HB3 H 1 1.61 . . 1 . . . . . . . . 4207 1 146 . 1 1 21 21 LYS N N 15 119 . . 1 . . . . . . . . 4207 1 147 . 1 1 21 21 LYS H H 1 7.83 . . 1 . . . . . . . . 4207 1 148 . 1 1 21 21 LYS HA H 1 4.14 . . 1 . . . . . . . . 4207 1 149 . 1 1 21 21 LYS HB2 H 1 2.03 . . 2 . . . . . . . . 4207 1 150 . 1 1 21 21 LYS HB3 H 1 2.0 . . 2 . . . . . . . . 4207 1 151 . 1 1 21 21 LYS HG2 H 1 1.59 . . 2 . . . . . . . . 4207 1 152 . 1 1 21 21 LYS HG3 H 1 1.64 . . 2 . . . . . . . . 4207 1 153 . 1 1 21 21 LYS HD2 H 1 1.78 . . 2 . . . . . . . . 4207 1 154 . 1 1 21 21 LYS HE2 H 1 3.07 . . 2 . . . . . . . . 4207 1 155 . 1 1 22 22 ASP N N 15 120.9 . . 1 . . . . . . . . 4207 1 156 . 1 1 22 22 ASP H H 1 9.13 . . 1 . . . . . . . . 4207 1 157 . 1 1 22 22 ASP HA H 1 4.36 . . 1 . . . . . . . . 4207 1 158 . 1 1 22 22 ASP HB2 H 1 2.9 . . 2 . . . . . . . . 4207 1 159 . 1 1 23 23 LEU N N 15 115.7 . . 1 . . . . . . . . 4207 1 160 . 1 1 23 23 LEU H H 1 7.63 . . 1 . . . . . . . . 4207 1 161 . 1 1 23 23 LEU HA H 1 4.5 . . 1 . . . . . . . . 4207 1 162 . 1 1 23 23 LEU HB2 H 1 1.78 . . 2 . . . . . . . . 4207 1 163 . 1 1 23 23 LEU HG H 1 1.58 . . 1 . . . . . . . . 4207 1 164 . 1 1 23 23 LEU HD11 H 1 0.8 . . 1 . . . . . . . . 4207 1 165 . 1 1 23 23 LEU HD12 H 1 0.8 . . 1 . . . . . . . . 4207 1 166 . 1 1 23 23 LEU HD13 H 1 0.8 . . 1 . . . . . . . . 4207 1 167 . 1 1 23 23 LEU HD21 H 1 1.8 . . 1 . . . . . . . . 4207 1 168 . 1 1 23 23 LEU HD22 H 1 1.8 . . 1 . . . . . . . . 4207 1 169 . 1 1 23 23 LEU HD23 H 1 1.8 . . 1 . . . . . . . . 4207 1 170 . 1 1 24 24 GLY N N 15 110 . . 1 . . . . . . . . 4207 1 171 . 1 1 24 24 GLY H H 1 8.04 . . 1 . . . . . . . . 4207 1 172 . 1 1 24 24 GLY HA2 H 1 4.02 . . 1 . . . . . . . . 4207 1 173 . 1 1 24 24 GLY HA3 H 1 3.96 . . 1 . . . . . . . . 4207 1 174 . 1 1 25 25 VAL N N 15 111.9 . . 1 . . . . . . . . 4207 1 175 . 1 1 25 25 VAL H H 1 7.94 . . 1 . . . . . . . . 4207 1 176 . 1 1 25 25 VAL HA H 1 4.54 . . 1 . . . . . . . . 4207 1 177 . 1 1 25 25 VAL HB H 1 2.2 . . 1 . . . . . . . . 4207 1 178 . 1 1 25 25 VAL HG11 H 1 0.77 . . 1 . . . . . . . . 4207 1 179 . 1 1 25 25 VAL HG12 H 1 0.77 . . 1 . . . . . . . . 4207 1 180 . 1 1 25 25 VAL HG13 H 1 0.77 . . 1 . . . . . . . . 4207 1 181 . 1 1 25 25 VAL HG21 H 1 0.70 . . 1 . . . . . . . . 4207 1 182 . 1 1 25 25 VAL HG22 H 1 0.70 . . 1 . . . . . . . . 4207 1 183 . 1 1 25 25 VAL HG23 H 1 0.70 . . 1 . . . . . . . . 4207 1 184 . 1 1 26 26 TYR N N 15 118.8 . . 1 . . . . . . . . 4207 1 185 . 1 1 26 26 TYR H H 1 8.02 . . 1 . . . . . . . . 4207 1 186 . 1 1 26 26 TYR HA H 1 4.82 . . 1 . . . . . . . . 4207 1 187 . 1 1 26 26 TYR HB2 H 1 3.47 . . 1 . . . . . . . . 4207 1 188 . 1 1 26 26 TYR HB3 H 1 2.93 . . 1 . . . . . . . . 4207 1 189 . 1 1 26 26 TYR HD1 H 1 7.34 . . 2 . . . . . . . . 4207 1 190 . 1 1 26 26 TYR HE1 H 1 6.96 . . 2 . . . . . . . . 4207 1 191 . 1 1 27 27 GLN N N 15 123.3 . . 1 . . . . . . . . 4207 1 192 . 1 1 27 27 GLN H H 1 9.36 . . 1 . . . . . . . . 4207 1 193 . 1 1 27 27 GLN HA H 1 3.87 . . 1 . . . . . . . . 4207 1 194 . 1 1 27 27 GLN HB2 H 1 2.2 . . 2 . . . . . . . . 4207 1 195 . 1 1 27 27 GLN HG2 H 1 2.43 . . 2 . . . . . . . . 4207 1 196 . 1 1 27 27 GLN NE2 N 15 112.8 . . 1 . . . . . . . . 4207 1 197 . 1 1 27 27 GLN HE21 H 1 7.01 . . 2 . . . . . . . . 4207 1 198 . 1 1 27 27 GLN HE22 H 1 7.68 . . 2 . . . . . . . . 4207 1 199 . 1 1 28 28 SER N N 15 113.6 . . 1 . . . . . . . . 4207 1 200 . 1 1 28 28 SER H H 1 8.7 . . 1 . . . . . . . . 4207 1 201 . 1 1 28 28 SER HA H 1 4.28 . . 1 . . . . . . . . 4207 1 202 . 1 1 28 28 SER HB2 H 1 4.03 . . 2 . . . . . . . . 4207 1 203 . 1 1 29 29 ALA N N 15 124 . . 1 . . . . . . . . 4207 1 204 . 1 1 29 29 ALA H H 1 7.49 . . 1 . . . . . . . . 4207 1 205 . 1 1 29 29 ALA HA H 1 4.34 . . 1 . . . . . . . . 4207 1 206 . 1 1 29 29 ALA HB1 H 1 1.67 . . 1 . . . . . . . . 4207 1 207 . 1 1 29 29 ALA HB2 H 1 1.67 . . 1 . . . . . . . . 4207 1 208 . 1 1 29 29 ALA HB3 H 1 1.67 . . 1 . . . . . . . . 4207 1 209 . 1 1 30 30 ILE N N 15 118 . . 1 . . . . . . . . 4207 1 210 . 1 1 30 30 ILE H H 1 7.47 . . 1 . . . . . . . . 4207 1 211 . 1 1 30 30 ILE HA H 1 3.79 . . 1 . . . . . . . . 4207 1 212 . 1 1 30 30 ILE HB H 1 2.51 . . 1 . . . . . . . . 4207 1 213 . 1 1 30 30 ILE HG12 H 1 1.46 . . 2 . . . . . . . . 4207 1 214 . 1 1 30 30 ILE HG13 H 1 1.77 . . 2 . . . . . . . . 4207 1 215 . 1 1 30 30 ILE HG21 H 1 0.97 . . 1 . . . . . . . . 4207 1 216 . 1 1 30 30 ILE HG22 H 1 0.97 . . 1 . . . . . . . . 4207 1 217 . 1 1 30 30 ILE HG23 H 1 0.97 . . 1 . . . . . . . . 4207 1 218 . 1 1 30 30 ILE HD11 H 1 0.82 . . 1 . . . . . . . . 4207 1 219 . 1 1 30 30 ILE HD12 H 1 0.82 . . 1 . . . . . . . . 4207 1 220 . 1 1 30 30 ILE HD13 H 1 0.82 . . 1 . . . . . . . . 4207 1 221 . 1 1 31 31 ASN N N 15 118.2 . . 1 . . . . . . . . 4207 1 222 . 1 1 31 31 ASN H H 1 8.14 . . 1 . . . . . . . . 4207 1 223 . 1 1 31 31 ASN HA H 1 4.38 . . 1 . . . . . . . . 4207 1 224 . 1 1 31 31 ASN HB2 H 1 3.08 . . 2 . . . . . . . . 4207 1 225 . 1 1 31 31 ASN HB3 H 1 2.85 . . 2 . . . . . . . . 4207 1 226 . 1 1 31 31 ASN ND2 N 15 113.4 . . 1 . . . . . . . . 4207 1 227 . 1 1 31 31 ASN HD21 H 1 7.06 . . 2 . . . . . . . . 4207 1 228 . 1 1 31 31 ASN HD22 H 1 7.72 . . 2 . . . . . . . . 4207 1 229 . 1 1 32 32 LYS N N 15 118.4 . . 1 . . . . . . . . 4207 1 230 . 1 1 32 32 LYS H H 1 8.25 . . 1 . . . . . . . . 4207 1 231 . 1 1 32 32 LYS HA H 1 4.13 . . 1 . . . . . . . . 4207 1 232 . 1 1 32 32 LYS HB2 H 1 1.97 . . 2 . . . . . . . . 4207 1 233 . 1 1 32 32 LYS HG2 H 1 1.57 . . 2 . . . . . . . . 4207 1 234 . 1 1 32 32 LYS HG3 H 1 1.79 . . 2 . . . . . . . . 4207 1 235 . 1 1 32 32 LYS HD2 H 1 3.06 . . 2 . . . . . . . . 4207 1 236 . 1 1 33 33 ALA N N 15 121.9 . . 1 . . . . . . . . 4207 1 237 . 1 1 33 33 ALA H H 1 7.73 . . 1 . . . . . . . . 4207 1 238 . 1 1 33 33 ALA HA H 1 4.17 . . 1 . . . . . . . . 4207 1 239 . 1 1 33 33 ALA HB1 H 1 1.31 . . 1 . . . . . . . . 4207 1 240 . 1 1 33 33 ALA HB2 H 1 1.31 . . 1 . . . . . . . . 4207 1 241 . 1 1 33 33 ALA HB3 H 1 1.31 . . 1 . . . . . . . . 4207 1 242 . 1 1 34 34 ILE N N 15 118.2 . . 1 . . . . . . . . 4207 1 243 . 1 1 34 34 ILE H H 1 8.19 . . 1 . . . . . . . . 4207 1 244 . 1 1 34 34 ILE HA H 1 3.84 . . 1 . . . . . . . . 4207 1 245 . 1 1 34 34 ILE HB H 1 1.88 . . 1 . . . . . . . . 4207 1 246 . 1 1 34 34 ILE HG12 H 1 1.48 . . 2 . . . . . . . . 4207 1 247 . 1 1 34 34 ILE HG13 H 1 0.69 . . 2 . . . . . . . . 4207 1 248 . 1 1 34 34 ILE HG21 H 1 0.87 . . 1 . . . . . . . . 4207 1 249 . 1 1 34 34 ILE HG22 H 1 0.87 . . 1 . . . . . . . . 4207 1 250 . 1 1 34 34 ILE HG23 H 1 0.87 . . 1 . . . . . . . . 4207 1 251 . 1 1 34 34 ILE HD11 H 1 0.85 . . 1 . . . . . . . . 4207 1 252 . 1 1 34 34 ILE HD12 H 1 0.85 . . 1 . . . . . . . . 4207 1 253 . 1 1 34 34 ILE HD13 H 1 0.85 . . 1 . . . . . . . . 4207 1 254 . 1 1 35 35 HIS N N 15 119.5 . . 1 . . . . . . . . 4207 1 255 . 1 1 35 35 HIS H H 1 8.4 . . 1 . . . . . . . . 4207 1 256 . 1 1 35 35 HIS HA H 1 4.41 . . 1 . . . . . . . . 4207 1 257 . 1 1 35 35 HIS HB2 H 1 3.35 . . 2 . . . . . . . . 4207 1 258 . 1 1 35 35 HIS HD1 H 1 7.25 . . 2 . . . . . . . . 4207 1 259 . 1 1 35 35 HIS HE1 H 1 8.11 . . 2 . . . . . . . . 4207 1 260 . 1 1 36 36 ALA N N 15 118.7 . . 1 . . . . . . . . 4207 1 261 . 1 1 36 36 ALA H H 1 8.09 . . 1 . . . . . . . . 4207 1 262 . 1 1 36 36 ALA HA H 1 4.41 . . 1 . . . . . . . . 4207 1 263 . 1 1 36 36 ALA HB1 H 1 1.56 . . 1 . . . . . . . . 4207 1 264 . 1 1 36 36 ALA HB2 H 1 1.56 . . 1 . . . . . . . . 4207 1 265 . 1 1 36 36 ALA HB3 H 1 1.56 . . 1 . . . . . . . . 4207 1 266 . 1 1 37 37 GLY N N 15 106.9 . . 1 . . . . . . . . 4207 1 267 . 1 1 37 37 GLY H H 1 7.84 . . 1 . . . . . . . . 4207 1 268 . 1 1 37 37 GLY HA2 H 1 4.02 . . 1 . . . . . . . . 4207 1 269 . 1 1 37 37 GLY HA3 H 1 3.94 . . 1 . . . . . . . . 4207 1 270 . 1 1 38 38 ARG N N 15 117.9 . . 1 . . . . . . . . 4207 1 271 . 1 1 38 38 ARG H H 1 7.21 . . 1 . . . . . . . . 4207 1 272 . 1 1 38 38 ARG HA H 1 4.1 . . 1 . . . . . . . . 4207 1 273 . 1 1 38 38 ARG HB2 H 1 1.31 . . 2 . . . . . . . . 4207 1 274 . 1 1 38 38 ARG HG2 H 1 1.89 . . 2 . . . . . . . . 4207 1 275 . 1 1 38 38 ARG HG3 H 1 1.79 . . 2 . . . . . . . . 4207 1 276 . 1 1 38 38 ARG HD2 H 1 2.96 . . 2 . . . . . . . . 4207 1 277 . 1 1 38 38 ARG NE N 15 83 . . 1 . . . . . . . . 4207 1 278 . 1 1 38 38 ARG HE H 1 8.125 . . 1 . . . . . . . . 4207 1 279 . 1 1 39 39 LYS N N 15 126.3 . . 1 . . . . . . . . 4207 1 280 . 1 1 39 39 LYS H H 1 9.18 . . 1 . . . . . . . . 4207 1 281 . 1 1 39 39 LYS HA H 1 4.34 . . 1 . . . . . . . . 4207 1 282 . 1 1 39 39 LYS HB2 H 1 2.39 . . 1 . . . . . . . . 4207 1 283 . 1 1 39 39 LYS HB3 H 1 1.68 . . 1 . . . . . . . . 4207 1 284 . 1 1 39 39 LYS HG2 H 1 1.85 . . 2 . . . . . . . . 4207 1 285 . 1 1 39 39 LYS HG3 H 1 1.92 . . 2 . . . . . . . . 4207 1 286 . 1 1 39 39 LYS HD2 H 1 3.18 . . 2 . . . . . . . . 4207 1 287 . 1 1 40 40 ILE N N 15 123.7 . . 1 . . . . . . . . 4207 1 288 . 1 1 40 40 ILE H H 1 7.01 . . 1 . . . . . . . . 4207 1 289 . 1 1 40 40 ILE HA H 1 4.9 . . 1 . . . . . . . . 4207 1 290 . 1 1 40 40 ILE HB H 1 1.08 . . 1 . . . . . . . . 4207 1 291 . 1 1 40 40 ILE HG12 H 1 0.34 . . 2 . . . . . . . . 4207 1 292 . 1 1 40 40 ILE HG13 H 1 1.02 . . 2 . . . . . . . . 4207 1 293 . 1 1 40 40 ILE HG21 H 1 0.38 . . 1 . . . . . . . . 4207 1 294 . 1 1 40 40 ILE HG22 H 1 0.38 . . 1 . . . . . . . . 4207 1 295 . 1 1 40 40 ILE HG23 H 1 0.38 . . 1 . . . . . . . . 4207 1 296 . 1 1 40 40 ILE HD11 H 1 -0.19 . . 1 . . . . . . . . 4207 1 297 . 1 1 40 40 ILE HD12 H 1 -0.19 . . 1 . . . . . . . . 4207 1 298 . 1 1 40 40 ILE HD13 H 1 -0.19 . . 1 . . . . . . . . 4207 1 299 . 1 1 41 41 PHE N N 15 126.6 . . 1 . . . . . . . . 4207 1 300 . 1 1 41 41 PHE H H 1 9.25 . . 1 . . . . . . . . 4207 1 301 . 1 1 41 41 PHE HA H 1 5.06 . . 1 . . . . . . . . 4207 1 302 . 1 1 41 41 PHE HB2 H 1 2.70 . . 2 . . . . . . . . 4207 1 303 . 1 1 41 41 PHE HB3 H 1 2.83 . . 2 . . . . . . . . 4207 1 304 . 1 1 42 42 LEU N N 15 127.3 . . 1 . . . . . . . . 4207 1 305 . 1 1 42 42 LEU H H 1 9.99 . . 1 . . . . . . . . 4207 1 306 . 1 1 42 42 LEU HA H 1 5.18 . . 1 . . . . . . . . 4207 1 307 . 1 1 42 42 LEU HB2 H 1 1.4 . . 2 . . . . . . . . 4207 1 308 . 1 1 42 42 LEU HG H 1 1.39 . . 1 . . . . . . . . 4207 1 309 . 1 1 42 42 LEU HD11 H 1 0.60 . . 1 . . . . . . . . 4207 1 310 . 1 1 42 42 LEU HD12 H 1 0.60 . . 1 . . . . . . . . 4207 1 311 . 1 1 42 42 LEU HD13 H 1 0.60 . . 1 . . . . . . . . 4207 1 312 . 1 1 42 42 LEU HD21 H 1 0.10 . . 1 . . . . . . . . 4207 1 313 . 1 1 42 42 LEU HD22 H 1 0.10 . . 1 . . . . . . . . 4207 1 314 . 1 1 42 42 LEU HD23 H 1 0.10 . . 1 . . . . . . . . 4207 1 315 . 1 1 43 43 THR N N 15 118 . . 1 . . . . . . . . 4207 1 316 . 1 1 43 43 THR H H 1 8.79 . . 1 . . . . . . . . 4207 1 317 . 1 1 43 43 THR HA H 1 4.73 . . 1 . . . . . . . . 4207 1 318 . 1 1 43 43 THR HB H 1 3.3 . . 1 . . . . . . . . 4207 1 319 . 1 1 43 43 THR HG21 H 1 1.13 . . 1 . . . . . . . . 4207 1 320 . 1 1 43 43 THR HG22 H 1 1.13 . . 1 . . . . . . . . 4207 1 321 . 1 1 43 43 THR HG23 H 1 1.13 . . 1 . . . . . . . . 4207 1 322 . 1 1 44 44 ILE N N 15 125.7 . . 1 . . . . . . . . 4207 1 323 . 1 1 44 44 ILE H H 1 8.65 . . 1 . . . . . . . . 4207 1 324 . 1 1 44 44 ILE HA H 1 4.52 . . 1 . . . . . . . . 4207 1 325 . 1 1 44 44 ILE HB H 1 1.87 . . 1 . . . . . . . . 4207 1 326 . 1 1 44 44 ILE HG12 H 1 1.69 . . 2 . . . . . . . . 4207 1 327 . 1 1 44 44 ILE HG13 H 1 1.24 . . 2 . . . . . . . . 4207 1 328 . 1 1 44 44 ILE HG21 H 1 1.02 . . 1 . . . . . . . . 4207 1 329 . 1 1 44 44 ILE HG22 H 1 1.02 . . 1 . . . . . . . . 4207 1 330 . 1 1 44 44 ILE HG23 H 1 1.02 . . 1 . . . . . . . . 4207 1 331 . 1 1 44 44 ILE HD11 H 1 1.1 . . 1 . . . . . . . . 4207 1 332 . 1 1 44 44 ILE HD12 H 1 1.1 . . 1 . . . . . . . . 4207 1 333 . 1 1 44 44 ILE HD13 H 1 1.1 . . 1 . . . . . . . . 4207 1 334 . 1 1 45 45 ASN N N 15 126.1 . . 1 . . . . . . . . 4207 1 335 . 1 1 45 45 ASN H H 1 9.1 . . 1 . . . . . . . . 4207 1 336 . 1 1 45 45 ASN HA H 1 4.9 . . 1 . . . . . . . . 4207 1 337 . 1 1 45 45 ASN HB2 H 1 3.02 . . 1 . . . . . . . . 4207 1 338 . 1 1 45 45 ASN HB3 H 1 2.95 . . 1 . . . . . . . . 4207 1 339 . 1 1 45 45 ASN ND2 N 15 112.6 . . 1 . . . . . . . . 4207 1 340 . 1 1 45 45 ASN HD21 H 1 6.37 . . 2 . . . . . . . . 4207 1 341 . 1 1 45 45 ASN HD22 H 1 7.31 . . 2 . . . . . . . . 4207 1 342 . 1 1 46 46 ALA N N 15 124.4 . . 1 . . . . . . . . 4207 1 343 . 1 1 46 46 ALA H H 1 9.02 . . 1 . . . . . . . . 4207 1 344 . 1 1 46 46 ALA HA H 1 4.19 . . 1 . . . . . . . . 4207 1 345 . 1 1 46 46 ALA HB1 H 1 1.53 . . 1 . . . . . . . . 4207 1 346 . 1 1 46 46 ALA HB2 H 1 1.53 . . 1 . . . . . . . . 4207 1 347 . 1 1 46 46 ALA HB3 H 1 1.53 . . 1 . . . . . . . . 4207 1 348 . 1 1 47 47 ASP N N 15 114 . . 1 . . . . . . . . 4207 1 349 . 1 1 47 47 ASP H H 1 7.95 . . 1 . . . . . . . . 4207 1 350 . 1 1 47 47 ASP HA H 1 4.56 . . 1 . . . . . . . . 4207 1 351 . 1 1 47 47 ASP HB2 H 1 3.13 . . 1 . . . . . . . . 4207 1 352 . 1 1 47 47 ASP HB3 H 1 2.67 . . 1 . . . . . . . . 4207 1 353 . 1 1 48 48 GLY N N 15 109.2 . . 1 . . . . . . . . 4207 1 354 . 1 1 48 48 GLY H H 1 8.22 . . 1 . . . . . . . . 4207 1 355 . 1 1 48 48 GLY HA2 H 1 4.37 . . 1 . . . . . . . . 4207 1 356 . 1 1 48 48 GLY HA3 H 1 3.57 . . 1 . . . . . . . . 4207 1 357 . 1 1 49 49 SER N N 15 117.6 . . 1 . . . . . . . . 4207 1 358 . 1 1 49 49 SER H H 1 8.29 . . 1 . . . . . . . . 4207 1 359 . 1 1 49 49 SER HA H 1 4.4 . . 1 . . . . . . . . 4207 1 360 . 1 1 49 49 SER HB2 H 1 4 . . 2 . . . . . . . . 4207 1 361 . 1 1 50 50 VAL N N 15 117.8 . . 1 . . . . . . . . 4207 1 362 . 1 1 50 50 VAL H H 1 8.37 . . 1 . . . . . . . . 4207 1 363 . 1 1 50 50 VAL HA H 1 5.25 . . 1 . . . . . . . . 4207 1 364 . 1 1 50 50 VAL HB H 1 1.73 . . 1 . . . . . . . . 4207 1 365 . 1 1 50 50 VAL HG11 H 1 0.87 . . 1 . . . . . . . . 4207 1 366 . 1 1 50 50 VAL HG12 H 1 0.87 . . 1 . . . . . . . . 4207 1 367 . 1 1 50 50 VAL HG13 H 1 0.87 . . 1 . . . . . . . . 4207 1 368 . 1 1 50 50 VAL HG21 H 1 0.72 . . 1 . . . . . . . . 4207 1 369 . 1 1 50 50 VAL HG22 H 1 0.72 . . 1 . . . . . . . . 4207 1 370 . 1 1 50 50 VAL HG23 H 1 0.72 . . 1 . . . . . . . . 4207 1 371 . 1 1 51 51 TYR N N 15 122.9 . . 1 . . . . . . . . 4207 1 372 . 1 1 51 51 TYR H H 1 8.5 . . 1 . . . . . . . . 4207 1 373 . 1 1 51 51 TYR HA H 1 4.9 . . 1 . . . . . . . . 4207 1 374 . 1 1 51 51 TYR HB2 H 1 3.14 . . 2 . . . . . . . . 4207 1 375 . 1 1 51 51 TYR HB3 H 1 3.04 . . 2 . . . . . . . . 4207 1 376 . 1 1 51 51 TYR HE1 H 1 7.1 . . 2 . . . . . . . . 4207 1 377 . 1 1 51 51 TYR HE2 H 1 6.86 . . 2 . . . . . . . . 4207 1 378 . 1 1 52 52 ALA N N 15 124.5 . . 1 . . . . . . . . 4207 1 379 . 1 1 52 52 ALA H H 1 8.97 . . 1 . . . . . . . . 4207 1 380 . 1 1 52 52 ALA HA H 1 5.67 . . 1 . . . . . . . . 4207 1 381 . 1 1 52 52 ALA HB1 H 1 1.58 . . 1 . . . . . . . . 4207 1 382 . 1 1 52 52 ALA HB2 H 1 1.58 . . 1 . . . . . . . . 4207 1 383 . 1 1 52 52 ALA HB3 H 1 1.58 . . 1 . . . . . . . . 4207 1 384 . 1 1 53 53 GLU N N 15 118.5 . . 1 . . . . . . . . 4207 1 385 . 1 1 53 53 GLU H H 1 8.93 . . 1 . . . . . . . . 4207 1 386 . 1 1 53 53 GLU HA H 1 5.03 . . 1 . . . . . . . . 4207 1 387 . 1 1 53 53 GLU HB2 H 1 1.92 . . 2 . . . . . . . . 4207 1 388 . 1 1 53 53 GLU HG2 H 1 2.32 . . 2 . . . . . . . . 4207 1 389 . 1 1 53 53 GLU HG3 H 1 2.23 . . 2 . . . . . . . . 4207 1 390 . 1 1 54 54 GLU N N 15 123.6 . . 1 . . . . . . . . 4207 1 391 . 1 1 54 54 GLU H H 1 9.86 . . 1 . . . . . . . . 4207 1 392 . 1 1 54 54 GLU HA H 1 5.35 . . 1 . . . . . . . . 4207 1 393 . 1 1 54 54 GLU HB2 H 1 2 . . 2 . . . . . . . . 4207 1 394 . 1 1 54 54 GLU HG2 H 1 2.13 . . 2 . . . . . . . . 4207 1 395 . 1 1 54 54 GLU HG3 H 1 1.64 . . 2 . . . . . . . . 4207 1 396 . 1 1 55 55 VAL N N 15 126.5 . . 1 . . . . . . . . 4207 1 397 . 1 1 55 55 VAL H H 1 8.73 . . 1 . . . . . . . . 4207 1 398 . 1 1 55 55 VAL HA H 1 4.86 . . 1 . . . . . . . . 4207 1 399 . 1 1 55 55 VAL HB H 1 2.19 . . 1 . . . . . . . . 4207 1 400 . 1 1 55 55 VAL HG11 H 1 1.07 . . 2 . . . . . . . . 4207 1 401 . 1 1 55 55 VAL HG12 H 1 1.07 . . 2 . . . . . . . . 4207 1 402 . 1 1 55 55 VAL HG13 H 1 1.07 . . 2 . . . . . . . . 4207 1 403 . 1 1 55 55 VAL HG21 H 1 0.96 . . 2 . . . . . . . . 4207 1 404 . 1 1 55 55 VAL HG22 H 1 0.96 . . 2 . . . . . . . . 4207 1 405 . 1 1 55 55 VAL HG23 H 1 0.96 . . 2 . . . . . . . . 4207 1 406 . 1 1 56 56 LYS N N 15 129.6 . . 1 . . . . . . . . 4207 1 407 . 1 1 56 56 LYS H H 1 9 . . 1 . . . . . . . . 4207 1 408 . 1 1 56 56 LYS HA H 1 4.67 . . 1 . . . . . . . . 4207 1 409 . 1 1 56 56 LYS HB2 H 1 1.86 . . 2 . . . . . . . . 4207 1 410 . 1 1 56 56 LYS HB3 H 1 1.64 . . 2 . . . . . . . . 4207 1 411 . 1 1 56 56 LYS HG2 H 1 1.43 . . 2 . . . . . . . . 4207 1 412 . 1 1 56 56 LYS HD2 H 1 2.62 . . 2 . . . . . . . . 4207 1 413 . 1 1 56 56 LYS HE2 H 1 3.05 . . 2 . . . . . . . . 4207 1 414 . 1 1 57 57 ASP N N 15 127.3 . . 1 . . . . . . . . 4207 1 415 . 1 1 57 57 ASP H H 1 9.44 . . 1 . . . . . . . . 4207 1 416 . 1 1 57 57 ASP HA H 1 4.39 . . 1 . . . . . . . . 4207 1 417 . 1 1 57 57 ASP HB2 H 1 2.99 . . 2 . . . . . . . . 4207 1 418 . 1 1 57 57 ASP HB3 H 1 2.79 . . 2 . . . . . . . . 4207 1 419 . 1 1 58 58 GLY N N 15 104.6 . . 1 . . . . . . . . 4207 1 420 . 1 1 58 58 GLY H H 1 8.48 . . 1 . . . . . . . . 4207 1 421 . 1 1 58 58 GLY HA2 H 1 4.19 . . 2 . . . . . . . . 4207 1 422 . 1 1 58 58 GLY HA3 H 1 3.68 . . 2 . . . . . . . . 4207 1 423 . 1 1 59 59 GLU N N 15 120.5 . . 1 . . . . . . . . 4207 1 424 . 1 1 59 59 GLU H H 1 7.93 . . 1 . . . . . . . . 4207 1 425 . 1 1 59 59 GLU HA H 1 4.75 . . 1 . . . . . . . . 4207 1 426 . 1 1 59 59 GLU HB2 H 1 2.14 . . 2 . . . . . . . . 4207 1 427 . 1 1 59 59 GLU HB3 H 1 2.04 . . 2 . . . . . . . . 4207 1 428 . 1 1 59 59 GLU HG2 H 1 2.38 . . 2 . . . . . . . . 4207 1 429 . 1 1 59 59 GLU HG3 H 1 2.31 . . 2 . . . . . . . . 4207 1 430 . 1 1 60 60 VAL N N 15 122.3 . . 1 . . . . . . . . 4207 1 431 . 1 1 60 60 VAL H H 1 8.47 . . 1 . . . . . . . . 4207 1 432 . 1 1 60 60 VAL HA H 1 4.89 . . 1 . . . . . . . . 4207 1 433 . 1 1 60 60 VAL HB H 1 1.95 . . 1 . . . . . . . . 4207 1 434 . 1 1 60 60 VAL HG11 H 1 0.98 . . 1 . . . . . . . . 4207 1 435 . 1 1 60 60 VAL HG12 H 1 0.98 . . 1 . . . . . . . . 4207 1 436 . 1 1 60 60 VAL HG13 H 1 0.98 . . 1 . . . . . . . . 4207 1 437 . 1 1 60 60 VAL HG21 H 1 0.90 . . 1 . . . . . . . . 4207 1 438 . 1 1 60 60 VAL HG22 H 1 0.90 . . 1 . . . . . . . . 4207 1 439 . 1 1 60 60 VAL HG23 H 1 0.90 . . 1 . . . . . . . . 4207 1 440 . 1 1 61 61 LYS N N 15 127.4 . . 1 . . . . . . . . 4207 1 441 . 1 1 61 61 LYS H H 1 9.26 . . 1 . . . . . . . . 4207 1 442 . 1 1 61 61 LYS HA H 1 5.08 . . 1 . . . . . . . . 4207 1 443 . 1 1 61 61 LYS HB2 H 1 1.83 . . 2 . . . . . . . . 4207 1 444 . 1 1 61 61 LYS HG2 H 1 1.53 . . 2 . . . . . . . . 4207 1 445 . 1 1 61 61 LYS HD2 H 1 2.00 . . 2 . . . . . . . . 4207 1 446 . 1 1 61 61 LYS HD3 H 1 1.85 . . 2 . . . . . . . . 4207 1 447 . 1 1 61 61 LYS HE2 H 1 3.04 . . 2 . . . . . . . . 4207 1 448 . 1 1 62 62 PRO HA H 1 4.74 . . 1 . . . . . . . . 4207 1 449 . 1 1 62 62 PRO HB2 H 1 2.58 . . 1 . . . . . . . . 4207 1 450 . 1 1 62 62 PRO HB3 H 1 2.00 . . 1 . . . . . . . . 4207 1 451 . 1 1 62 62 PRO HG2 H 1 2.2 . . 2 . . . . . . . . 4207 1 452 . 1 1 62 62 PRO HD2 H 1 3.8 . . 2 . . . . . . . . 4207 1 453 . 1 1 62 62 PRO HD3 H 1 4.0 . . 2 . . . . . . . . 4207 1 454 . 1 1 63 63 PHE N N 15 121 . . 1 . . . . . . . . 4207 1 455 . 1 1 63 63 PHE H H 1 7.7 . . 1 . . . . . . . . 4207 1 456 . 1 1 63 63 PHE HA H 1 4.78 . . 1 . . . . . . . . 4207 1 457 . 1 1 63 63 PHE HB2 H 1 2.56 . . 1 . . . . . . . . 4207 1 458 . 1 1 63 63 PHE HB3 H 1 2.77 . . 1 . . . . . . . . 4207 1 459 . 1 1 63 63 PHE HD1 H 1 7.19 . . 2 . . . . . . . . 4207 1 460 . 1 1 63 63 PHE HE1 H 1 7.13 . . 2 . . . . . . . . 4207 1 461 . 1 1 63 63 PHE HE2 H 1 6.98 . . 2 . . . . . . . . 4207 1 462 . 1 1 64 64 PRO HA H 1 3.82 . . 1 . . . . . . . . 4207 1 463 . 1 1 64 64 PRO HB2 H 1 2.55 . . 2 . . . . . . . . 4207 1 464 . 1 1 64 64 PRO HG2 H 1 1.78 . . 2 . . . . . . . . 4207 1 465 . 1 1 64 64 PRO HD2 H 1 3.9 . . 2 . . . . . . . . 4207 1 466 . 1 1 64 64 PRO HD3 H 1 4.0 . . 2 . . . . . . . . 4207 1 467 . 1 1 65 65 SER N N 15 114.2 . . 1 . . . . . . . . 4207 1 468 . 1 1 65 65 SER H H 1 8.46 . . 1 . . . . . . . . 4207 1 469 . 1 1 65 65 SER HA H 1 4.37 . . 1 . . . . . . . . 4207 1 470 . 1 1 65 65 SER HB2 H 1 3.98 . . 2 . . . . . . . . 4207 1 471 . 1 1 66 66 ASN N N 15 119.8 . . 1 . . . . . . . . 4207 1 472 . 1 1 66 66 ASN H H 1 8.27 . . 1 . . . . . . . . 4207 1 473 . 1 1 66 66 ASN HA H 1 4.75 . . 1 . . . . . . . . 4207 1 474 . 1 1 66 66 ASN HB2 H 1 2.84 . . 2 . . . . . . . . 4207 1 475 . 1 1 66 66 ASN ND2 N 15 112.8 . . 1 . . . . . . . . 4207 1 476 . 1 1 66 66 ASN HD21 H 1 7.63 . . 2 . . . . . . . . 4207 1 477 . 1 1 66 66 ASN HD22 H 1 6.93 . . 2 . . . . . . . . 4207 1 478 . 1 1 67 67 LYS N N 15 121.8 . . 1 . . . . . . . . 4207 1 479 . 1 1 67 67 LYS H H 1 8.24 . . 1 . . . . . . . . 4207 1 480 . 1 1 67 67 LYS HA H 1 4.31 . . 1 . . . . . . . . 4207 1 481 . 1 1 67 67 LYS HB2 H 1 1.87 . . 2 . . . . . . . . 4207 1 482 . 1 1 67 67 LYS HB3 H 1 1.77 . . 2 . . . . . . . . 4207 1 483 . 1 1 67 67 LYS HG2 H 1 1.46 . . 2 . . . . . . . . 4207 1 484 . 1 1 68 68 LYS N N 15 123.3 . . 1 . . . . . . . . 4207 1 485 . 1 1 68 68 LYS H H 1 8.48 . . 1 . . . . . . . . 4207 1 486 . 1 1 68 68 LYS HA H 1 4.45 . . 1 . . . . . . . . 4207 1 487 . 1 1 68 68 LYS HB2 H 1 1.91 . . 2 . . . . . . . . 4207 1 488 . 1 1 68 68 LYS HB3 H 1 1.82 . . 2 . . . . . . . . 4207 1 489 . 1 1 68 68 LYS HG2 H 1 1.47 . . 2 . . . . . . . . 4207 1 490 . 1 1 68 68 LYS HD2 H 1 1.72 . . 2 . . . . . . . . 4207 1 491 . 1 1 68 68 LYS HE2 H 1 3.07 . . 2 . . . . . . . . 4207 1 492 . 1 1 69 69 THR N N 15 116.1 . . 1 . . . . . . . . 4207 1 493 . 1 1 69 69 THR H H 1 8.12 . . 1 . . . . . . . . 4207 1 494 . 1 1 69 69 THR HA H 1 4.42 . . 1 . . . . . . . . 4207 1 495 . 1 1 69 69 THR HB H 1 4.35 . . 1 . . . . . . . . 4207 1 496 . 1 1 69 69 THR HG21 H 1 1.27 . . 1 . . . . . . . . 4207 1 497 . 1 1 69 69 THR HG22 H 1 1.27 . . 1 . . . . . . . . 4207 1 498 . 1 1 69 69 THR HG23 H 1 1.27 . . 1 . . . . . . . . 4207 1 499 . 1 1 70 70 THR N N 15 115.7 . . 1 . . . . . . . . 4207 1 500 . 1 1 70 70 THR H H 1 8.12 . . 1 . . . . . . . . 4207 1 501 . 1 1 70 70 THR HA H 1 4.48 . . 1 . . . . . . . . 4207 1 502 . 1 1 70 70 THR HB H 1 4.35 . . 1 . . . . . . . . 4207 1 503 . 1 1 70 70 THR HG21 H 1 1.27 . . 1 . . . . . . . . 4207 1 504 . 1 1 70 70 THR HG22 H 1 1.27 . . 1 . . . . . . . . 4207 1 505 . 1 1 70 70 THR HG23 H 1 1.27 . . 1 . . . . . . . . 4207 1 506 . 1 1 71 71 ALA N N 15 131.6 . . 1 . . . . . . . . 4207 1 507 . 1 1 71 71 ALA H H 1 8.05 . . 1 . . . . . . . . 4207 1 508 . 1 1 71 71 ALA HA H 1 4.18 . . 1 . . . . . . . . 4207 1 509 . 1 1 71 71 ALA HB1 H 1 1.38 . . 1 . . . . . . . . 4207 1 510 . 1 1 71 71 ALA HB2 H 1 1.38 . . 1 . . . . . . . . 4207 1 511 . 1 1 71 71 ALA HB3 H 1 1.38 . . 1 . . . . . . . . 4207 1 stop_ save_