data_26772 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 26772 _Entry.Title ; Chemical shift assignments of PfEMP1 ATSCore - variant PFF0845c ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-04-01 _Entry.Accession_date 2016-04-01 _Entry.Last_release_date 2016-04-01 _Entry.Original_release_date 2016-04-01 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details ; Residue specific chemical shift assignments of the ATSCore domain from Plasmodium falciparum Erythrocyte Membrane Protein 1 variant PFF0845c ; _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.ORCID _Entry_author.Entry_ID 1 Erin Cutts . E. . . 26772 2 Ioannis Vakonakis . . . . 26772 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 26772 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 242 26772 '15N chemical shifts' 80 26772 '1H chemical shifts' 80 26772 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 . . 2017-08-25 2016-04-01 update BMRB 'update entry citation' 26772 1 . . 2017-08-01 2016-04-01 original author 'original release' 26772 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 26773 a17 26772 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 26772 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1371/journal.ppat.1006552 _Citation.PubMed_ID 28806784 _Citation.Full_citation . _Citation.Title ; Structural analysis of P. falciparum KAHRP and PfEMP1 complexes with host erythrocyte spectrin suggests a model for cytoadherent knob protrusions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS Pathog.' _Citation.Journal_name_full 'PLoS pathogens' _Citation.Journal_volume 13 _Citation.Journal_issue 8 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1553-7374 _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 e1006552 _Citation.Page_last e1006552 _Citation.Year 2017 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Erin Cutts E. E. . . 26772 1 2 Niklas Laasch N. . . . 26772 1 3 Dirk Reiter D. M. . . 26772 1 4 Raphael Trenker R. . . . 26772 1 5 Leanne Slater L. M. . . 26772 1 6 Phillip Stansfeld P. J. . . 26772 1 7 Ioannis Vakonakis I. . . . 26772 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 26772 _Assembly.ID 1 _Assembly.Name Core8 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 10010.1 _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 Core8 1 $Core8 A . yes native no no . . . 26772 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Core8 _Entity.Sf_category entity _Entity.Sf_framecode Core8 _Entity.Entry_ID 26772 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Core8 _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 ; GPLGSTNKFTDNEWNQLKQD FISNISQNSQMDLVAKQTHN DPIVNQINLFHKWLDRHRNM CEQWDKNKKEELLDKLNEEW NKE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; 1,T 2,N 3,K ; _Entity.Polymer_author_seq_details ; Residues 1-5 represent a cloning artefact This domain construct excludes a large flexible linker present in the WT molecule ; _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 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment ATSCore _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 . 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 yes UNP C6KT15 . PfEMP1 . . . . . . . . . . . . . . 26772 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Adhesion receptor - cytosolic domain' 26772 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 GLY . 26772 1 2 2 PRO . 26772 1 3 3 LEU . 26772 1 4 4 GLY . 26772 1 5 5 SER . 26772 1 6 6 THR . 26772 1 7 7 ASN . 26772 1 8 8 LYS . 26772 1 9 9 PHE . 26772 1 10 10 THR . 26772 1 11 11 ASP . 26772 1 12 12 ASN . 26772 1 13 13 GLU . 26772 1 14 14 TRP . 26772 1 15 15 ASN . 26772 1 16 16 GLN . 26772 1 17 17 LEU . 26772 1 18 18 LYS . 26772 1 19 19 GLN . 26772 1 20 20 ASP . 26772 1 21 21 PHE . 26772 1 22 22 ILE . 26772 1 23 23 SER . 26772 1 24 24 ASN . 26772 1 25 25 ILE . 26772 1 26 26 SER . 26772 1 27 27 GLN . 26772 1 28 28 ASN . 26772 1 29 29 SER . 26772 1 30 30 GLN . 26772 1 31 31 MET . 26772 1 32 32 ASP . 26772 1 33 33 LEU . 26772 1 34 34 VAL . 26772 1 35 35 ALA . 26772 1 36 36 LYS . 26772 1 37 37 GLN . 26772 1 38 38 THR . 26772 1 39 39 HIS . 26772 1 40 40 ASN . 26772 1 41 41 ASP . 26772 1 42 42 PRO . 26772 1 43 43 ILE . 26772 1 44 44 VAL . 26772 1 45 45 ASN . 26772 1 46 46 GLN . 26772 1 47 47 ILE . 26772 1 48 48 ASN . 26772 1 49 49 LEU . 26772 1 50 50 PHE . 26772 1 51 51 HIS . 26772 1 52 52 LYS . 26772 1 53 53 TRP . 26772 1 54 54 LEU . 26772 1 55 55 ASP . 26772 1 56 56 ARG . 26772 1 57 57 HIS . 26772 1 58 58 ARG . 26772 1 59 59 ASN . 26772 1 60 60 MET . 26772 1 61 61 CYS . 26772 1 62 62 GLU . 26772 1 63 63 GLN . 26772 1 64 64 TRP . 26772 1 65 65 ASP . 26772 1 66 66 LYS . 26772 1 67 67 ASN . 26772 1 68 68 LYS . 26772 1 69 69 LYS . 26772 1 70 70 GLU . 26772 1 71 71 GLU . 26772 1 72 72 LEU . 26772 1 73 73 LEU . 26772 1 74 74 ASP . 26772 1 75 75 LYS . 26772 1 76 76 LEU . 26772 1 77 77 ASN . 26772 1 78 78 GLU . 26772 1 79 79 GLU . 26772 1 80 80 TRP . 26772 1 81 81 ASN . 26772 1 82 82 LYS . 26772 1 83 83 GLU . 26772 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 . GLY 1 1 26772 1 . PRO 2 2 26772 1 . LEU 3 3 26772 1 . GLY 4 4 26772 1 . SER 5 5 26772 1 . THR 6 6 26772 1 . ASN 7 7 26772 1 . LYS 8 8 26772 1 . PHE 9 9 26772 1 . THR 10 10 26772 1 . ASP 11 11 26772 1 . ASN 12 12 26772 1 . GLU 13 13 26772 1 . TRP 14 14 26772 1 . ASN 15 15 26772 1 . GLN 16 16 26772 1 . LEU 17 17 26772 1 . LYS 18 18 26772 1 . GLN 19 19 26772 1 . ASP 20 20 26772 1 . PHE 21 21 26772 1 . ILE 22 22 26772 1 . SER 23 23 26772 1 . ASN 24 24 26772 1 . ILE 25 25 26772 1 . SER 26 26 26772 1 . GLN 27 27 26772 1 . ASN 28 28 26772 1 . SER 29 29 26772 1 . GLN 30 30 26772 1 . MET 31 31 26772 1 . ASP 32 32 26772 1 . LEU 33 33 26772 1 . VAL 34 34 26772 1 . ALA 35 35 26772 1 . LYS 36 36 26772 1 . GLN 37 37 26772 1 . THR 38 38 26772 1 . HIS 39 39 26772 1 . ASN 40 40 26772 1 . ASP 41 41 26772 1 . PRO 42 42 26772 1 . ILE 43 43 26772 1 . VAL 44 44 26772 1 . ASN 45 45 26772 1 . GLN 46 46 26772 1 . ILE 47 47 26772 1 . ASN 48 48 26772 1 . LEU 49 49 26772 1 . PHE 50 50 26772 1 . HIS 51 51 26772 1 . LYS 52 52 26772 1 . TRP 53 53 26772 1 . LEU 54 54 26772 1 . ASP 55 55 26772 1 . ARG 56 56 26772 1 . HIS 57 57 26772 1 . ARG 58 58 26772 1 . ASN 59 59 26772 1 . MET 60 60 26772 1 . CYS 61 61 26772 1 . GLU 62 62 26772 1 . GLN 63 63 26772 1 . TRP 64 64 26772 1 . ASP 65 65 26772 1 . LYS 66 66 26772 1 . ASN 67 67 26772 1 . LYS 68 68 26772 1 . LYS 69 69 26772 1 . GLU 70 70 26772 1 . GLU 71 71 26772 1 . LEU 72 72 26772 1 . LEU 73 73 26772 1 . ASP 74 74 26772 1 . LYS 75 75 26772 1 . LEU 76 76 26772 1 . ASN 77 77 26772 1 . GLU 78 78 26772 1 . GLU 79 79 26772 1 . TRP 80 80 26772 1 . ASN 81 81 26772 1 . LYS 82 82 26772 1 . GLU 83 83 26772 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 26772 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Core8 . 5833 organism . 'Plasmodium falciparum' 'malaria parasite P. falciparum' . . Eukaryota . Plasmodium falciparum 3D7 . . . . . . . . . . var 'gene variant PFF0845c' 26772 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 26772 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Core8 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) Rosetta2 . . . . pET16c . . 'Plasmid modified to include a 3C protease site' 26772 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 26772 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Core8 '[U-99% 13C; U-99% 15N]' . . 1 $Core8 . . 0.95 . . mM . . . . 26772 1 2 'sodium chloride' 'natural abundance' . . . . . . 300 . . mM . . . . 26772 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 26772 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 26772 1 5 DSS 'natural abundance' . . . . . . 0.05 . . mM . . . . 26772 1 6 H2O 'natural abundance' . . . . . . 95 . . % . . . . 26772 1 7 D2O 'natural abundance' . . . . . . 5 . . % . . . . 26772 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 26772 _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' 0.34 . M 26772 1 pH 6.5 . pH 26772 1 pressure 1 . atm 26772 1 temperature 303 . K 26772 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 26772 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 26772 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 26772 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 26772 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26772 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 26772 2 stop_ save_ save_CCPN_Analysis _Software.Sf_category software _Software.Sf_framecode CCPN_Analysis _Software.Entry_ID 26772 _Software.ID 3 _Software.Name CCPN_Analysis _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Prof. Geerten Vuister' 'University of Leicester' . 26772 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 26772 3 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 26772 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details ; Bruker Avance III HD Cryogenic TCI probehead Oxford Instruments 750MHz magnet ; _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 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 26772 _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 . 750 ; Bruker Avance III HD Cryogenic TCI probehead Oxford Instruments 750MHz magnet ; . . 26772 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 26772 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26772 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26772 1 3 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26772 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26772 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26772 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 26772 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 26772 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 26772 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 26772 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 26772 _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 0.005 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _Assigned_chem_shift_list.Chem_shift_15N_err 0.05 _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 '2D 1H-15N HSQC' . . . 26772 1 2 '3D CBCA(CO)NH' . . . 26772 1 3 '3D HNCACB' . . . 26772 1 4 '3D HNCO' . . . 26772 1 5 '3D HN(CA)CO' . . . 26772 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $TOPSPIN . . 26772 1 2 $NMRPipe . . 26772 1 3 $CCPN_Analysis . . 26772 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 PRO C C 13 177.07 0.2 . 1 . . . . 2 PRO C . 26772 1 2 . 1 1 2 2 PRO CA C 13 63.17 0.2 . 1 . . . . 2 PRO CA . 26772 1 3 . 1 1 2 2 PRO CB C 13 32.39 0.2 . 1 . . . . 2 PRO CB . 26772 1 4 . 1 1 3 3 LEU H H 1 8.49 0.005 . 1 . . . . 3 LEU H . 26772 1 5 . 1 1 3 3 LEU C C 13 177.94 0.2 . 1 . . . . 3 LEU C . 26772 1 6 . 1 1 3 3 LEU CA C 13 55.45 0.2 . 1 . . . . 3 LEU CA . 26772 1 7 . 1 1 3 3 LEU CB C 13 42.33 0.2 . 1 . . . . 3 LEU CB . 26772 1 8 . 1 1 3 3 LEU N N 15 122.34 0.05 . 1 . . . . 3 LEU N . 26772 1 9 . 1 1 4 4 GLY H H 1 8.37 0.005 . 1 . . . . 4 GLY H . 26772 1 10 . 1 1 4 4 GLY C C 13 174.23 0.2 . 1 . . . . 4 GLY C . 26772 1 11 . 1 1 4 4 GLY CA C 13 45.37 0.2 . 1 . . . . 4 GLY CA . 26772 1 12 . 1 1 4 4 GLY N N 15 109.8 0.05 . 1 . . . . 4 GLY N . 26772 1 13 . 1 1 5 5 SER H H 1 8.19 0.005 . 1 . . . . 5 SER H . 26772 1 14 . 1 1 5 5 SER C C 13 174.81 0.2 . 1 . . . . 5 SER C . 26772 1 15 . 1 1 5 5 SER CA C 13 58.27 0.2 . 1 . . . . 5 SER CA . 26772 1 16 . 1 1 5 5 SER CB C 13 64 0.2 . 1 . . . . 5 SER CB . 26772 1 17 . 1 1 5 5 SER N N 15 115.6 0.05 . 1 . . . . 5 SER N . 26772 1 18 . 1 1 6 6 THR H H 1 8.1933 0.005 . 1 . . . . 6 THR H . 26772 1 19 . 1 1 6 6 THR C C 13 174.1619 0.2 . 1 . . . . 6 THR C . 26772 1 20 . 1 1 6 6 THR CA C 13 61.8781 0.2 . 1 . . . . 6 THR CA . 26772 1 21 . 1 1 6 6 THR CB C 13 69.7648 0.2 . 1 . . . . 6 THR CB . 26772 1 22 . 1 1 6 6 THR N N 15 115.5115 0.05 . 1 . . . . 6 THR N . 26772 1 23 . 1 1 7 7 ASN H H 1 8.4192 0.005 . 1 . . . . 7 ASN H . 26772 1 24 . 1 1 7 7 ASN C C 13 174.1155 0.2 . 1 . . . . 7 ASN C . 26772 1 25 . 1 1 7 7 ASN CA C 13 53.2347 0.2 . 1 . . . . 7 ASN CA . 26772 1 26 . 1 1 7 7 ASN CB C 13 39.36 0.2 . 1 . . . . 7 ASN CB . 26772 1 27 . 1 1 7 7 ASN N N 15 121.314 0.05 . 1 . . . . 7 ASN N . 26772 1 28 . 1 1 8 8 LYS H H 1 8.0168 0.005 . 1 . . . . 8 LYS H . 26772 1 29 . 1 1 8 8 LYS C C 13 177.1299 0.2 . 1 . . . . 8 LYS C . 26772 1 30 . 1 1 8 8 LYS CA C 13 55.9111 0.2 . 1 . . . . 8 LYS CA . 26772 1 31 . 1 1 8 8 LYS CB C 13 33.7124 0.2 . 1 . . . . 8 LYS CB . 26772 1 32 . 1 1 8 8 LYS N N 15 119.8996 0.05 . 1 . . . . 8 LYS N . 26772 1 33 . 1 1 9 9 PHE H H 1 8.9866 0.005 . 1 . . . . 9 PHE H . 26772 1 34 . 1 1 9 9 PHE C C 13 178.723 0.2 . 1 . . . . 9 PHE C . 26772 1 35 . 1 1 9 9 PHE CA C 13 56.9125 0.2 . 1 . . . . 9 PHE CA . 26772 1 36 . 1 1 9 9 PHE CB C 13 40.2917 0.2 . 1 . . . . 9 PHE CB . 26772 1 37 . 1 1 9 9 PHE N N 15 122.0445 0.05 . 1 . . . . 9 PHE N . 26772 1 38 . 1 1 10 10 THR H H 1 9.1404 0.005 . 1 . . . . 10 THR H . 26772 1 39 . 1 1 10 10 THR C C 13 175.7127 0.2 . 1 . . . . 10 THR C . 26772 1 40 . 1 1 10 10 THR CA C 13 61.3627 0.2 . 1 . . . . 10 THR CA . 26772 1 41 . 1 1 10 10 THR CB C 13 70.636 0.2 . 1 . . . . 10 THR CB . 26772 1 42 . 1 1 10 10 THR N N 15 114.3741 0.05 . 1 . . . . 10 THR N . 26772 1 43 . 1 1 11 11 ASP H H 1 9.1158 0.005 . 1 . . . . 11 ASP H . 26772 1 44 . 1 1 11 11 ASP C C 13 178.7893 0.2 . 1 . . . . 11 ASP C . 26772 1 45 . 1 1 11 11 ASP CA C 13 58.4139 0.2 . 1 . . . . 11 ASP CA . 26772 1 46 . 1 1 11 11 ASP CB C 13 39.5825 0.2 . 1 . . . . 11 ASP CB . 26772 1 47 . 1 1 11 11 ASP N N 15 122.4429 0.05 . 1 . . . . 11 ASP N . 26772 1 48 . 1 1 12 12 ASN H H 1 8.6405 0.005 . 1 . . . . 12 ASN H . 26772 1 49 . 1 1 12 12 ASN CA C 13 56.547 0.2 . 1 . . . . 12 ASN CA . 26772 1 50 . 1 1 12 12 ASN CB C 13 38.3796 0.2 . 1 . . . . 12 ASN CB . 26772 1 51 . 1 1 12 12 ASN N N 15 117.6182 0.05 . 1 . . . . 12 ASN N . 26772 1 52 . 1 1 13 13 GLU H H 1 7.9791 0.005 . 1 . . . . 13 GLU H . 26772 1 53 . 1 1 13 13 GLU C C 13 179.8256 0.2 . 1 . . . . 13 GLU C . 26772 1 54 . 1 1 13 13 GLU CA C 13 59.1393 0.2 . 1 . . . . 13 GLU CA . 26772 1 55 . 1 1 13 13 GLU CB C 13 30.5635 0.2 . 1 . . . . 13 GLU CB . 26772 1 56 . 1 1 13 13 GLU N N 15 121.2402 0.05 . 1 . . . . 13 GLU N . 26772 1 57 . 1 1 14 14 TRP H H 1 8.8697 0.005 . 1 . . . . 14 TRP H . 26772 1 58 . 1 1 14 14 TRP C C 13 176.6053 0.2 . 1 . . . . 14 TRP C . 26772 1 59 . 1 1 14 14 TRP CA C 13 58.6181 0.2 . 1 . . . . 14 TRP CA . 26772 1 60 . 1 1 14 14 TRP CB C 13 30.3731 0.2 . 1 . . . . 14 TRP CB . 26772 1 61 . 1 1 14 14 TRP N N 15 121.8592 0.05 . 1 . . . . 14 TRP N . 26772 1 62 . 1 1 15 15 ASN H H 1 8.5023 0.005 . 1 . . . . 15 ASN H . 26772 1 63 . 1 1 15 15 ASN C C 13 178.3572 0.2 . 1 . . . . 15 ASN C . 26772 1 64 . 1 1 15 15 ASN CA C 13 56.5266 0.2 . 1 . . . . 15 ASN CA . 26772 1 65 . 1 1 15 15 ASN CB C 13 37.931 0.2 . 1 . . . . 15 ASN CB . 26772 1 66 . 1 1 15 15 ASN N N 15 116.5804 0.05 . 1 . . . . 15 ASN N . 26772 1 67 . 1 1 16 16 GLN H H 1 7.8628 0.005 . 1 . . . . 16 GLN H . 26772 1 68 . 1 1 16 16 GLN C C 13 177.1021 0.2 . 1 . . . . 16 GLN C . 26772 1 69 . 1 1 16 16 GLN CA C 13 58.5848 0.2 . 1 . . . . 16 GLN CA . 26772 1 70 . 1 1 16 16 GLN CB C 13 28.4907 0.2 . 1 . . . . 16 GLN CB . 26772 1 71 . 1 1 16 16 GLN N N 15 119.3482 0.05 . 1 . . . . 16 GLN N . 26772 1 72 . 1 1 17 17 LEU H H 1 7.713 0.005 . 1 . . . . 17 LEU H . 26772 1 73 . 1 1 17 17 LEU C C 13 179.1332 0.2 . 1 . . . . 17 LEU C . 26772 1 74 . 1 1 17 17 LEU CA C 13 58.2218 0.2 . 1 . . . . 17 LEU CA . 26772 1 75 . 1 1 17 17 LEU CB C 13 41.1259 0.2 . 1 . . . . 17 LEU CB . 26772 1 76 . 1 1 17 17 LEU N N 15 122.3802 0.05 . 1 . . . . 17 LEU N . 26772 1 77 . 1 1 18 18 LYS H H 1 7.8611 0.005 . 1 . . . . 18 LYS H . 26772 1 78 . 1 1 18 18 LYS C C 13 178.2651 0.2 . 1 . . . . 18 LYS C . 26772 1 79 . 1 1 18 18 LYS CA C 13 61.3269 0.2 . 1 . . . . 18 LYS CA . 26772 1 80 . 1 1 18 18 LYS CB C 13 32.0569 0.2 . 1 . . . . 18 LYS CB . 26772 1 81 . 1 1 18 18 LYS N N 15 115.8907 0.05 . 1 . . . . 18 LYS N . 26772 1 82 . 1 1 19 19 GLN H H 1 7.6721 0.005 . 1 . . . . 19 GLN H . 26772 1 83 . 1 1 19 19 GLN C C 13 178.7234 0.2 . 1 . . . . 19 GLN C . 26772 1 84 . 1 1 19 19 GLN CA C 13 58.6801 0.2 . 1 . . . . 19 GLN CA . 26772 1 85 . 1 1 19 19 GLN CB C 13 28.0091 0.2 . 1 . . . . 19 GLN CB . 26772 1 86 . 1 1 19 19 GLN N N 15 116.8913 0.05 . 1 . . . . 19 GLN N . 26772 1 87 . 1 1 20 20 ASP H H 1 8.3454 0.005 . 1 . . . . 20 ASP H . 26772 1 88 . 1 1 20 20 ASP C C 13 178.7678 0.2 . 1 . . . . 20 ASP C . 26772 1 89 . 1 1 20 20 ASP CA C 13 57.5323 0.2 . 1 . . . . 20 ASP CA . 26772 1 90 . 1 1 20 20 ASP CB C 13 40.2263 0.2 . 1 . . . . 20 ASP CB . 26772 1 91 . 1 1 20 20 ASP N N 15 122.2844 0.05 . 1 . . . . 20 ASP N . 26772 1 92 . 1 1 21 21 PHE H H 1 8.3815 0.005 . 1 . . . . 21 PHE H . 26772 1 93 . 1 1 21 21 PHE C C 13 177.0986 0.2 . 1 . . . . 21 PHE C . 26772 1 94 . 1 1 21 21 PHE CA C 13 61.6493 0.2 . 1 . . . . 21 PHE CA . 26772 1 95 . 1 1 21 21 PHE CB C 13 38.544 0.2 . 1 . . . . 21 PHE CB . 26772 1 96 . 1 1 21 21 PHE N N 15 121.5355 0.05 . 1 . . . . 21 PHE N . 26772 1 97 . 1 1 22 22 ILE H H 1 8.4082 0.005 . 1 . . . . 22 ILE H . 26772 1 98 . 1 1 22 22 ILE C C 13 178.6153 0.2 . 1 . . . . 22 ILE C . 26772 1 99 . 1 1 22 22 ILE CA C 13 65.1956 0.2 . 1 . . . . 22 ILE CA . 26772 1 100 . 1 1 22 22 ILE CB C 13 38.0947 0.2 . 1 . . . . 22 ILE CB . 26772 1 101 . 1 1 22 22 ILE N N 15 119.99 0.05 . 1 . . . . 22 ILE N . 26772 1 102 . 1 1 23 23 SER H H 1 8.4303 0.005 . 1 . . . . 23 SER H . 26772 1 103 . 1 1 23 23 SER C C 13 175.8277 0.2 . 1 . . . . 23 SER C . 26772 1 104 . 1 1 23 23 SER CA C 13 61.5116 0.2 . 1 . . . . 23 SER CA . 26772 1 105 . 1 1 23 23 SER CB C 13 62.8587 0.2 . 1 . . . . 23 SER CB . 26772 1 106 . 1 1 23 23 SER N N 15 116.0598 0.05 . 1 . . . . 23 SER N . 26772 1 107 . 1 1 24 24 ASN H H 1 7.4483 0.005 . 1 . . . . 24 ASN H . 26772 1 108 . 1 1 24 24 ASN C C 13 176.9156 0.2 . 1 . . . . 24 ASN C . 26772 1 109 . 1 1 24 24 ASN CA C 13 55.5742 0.2 . 1 . . . . 24 ASN CA . 26772 1 110 . 1 1 24 24 ASN CB C 13 39.2117 0.2 . 1 . . . . 24 ASN CB . 26772 1 111 . 1 1 24 24 ASN N N 15 119.0116 0.05 . 1 . . . . 24 ASN N . 26772 1 112 . 1 1 25 25 ILE H H 1 7.5497 0.005 . 1 . . . . 25 ILE H . 26772 1 113 . 1 1 25 25 ILE C C 13 177.5314 0.2 . 1 . . . . 25 ILE C . 26772 1 114 . 1 1 25 25 ILE CA C 13 59.8983 0.2 . 1 . . . . 25 ILE CA . 26772 1 115 . 1 1 25 25 ILE CB C 13 63.537 0.2 . 1 . . . . 25 ILE CB . 26772 1 116 . 1 1 25 25 ILE N N 15 118.8095 0.05 . 1 . . . . 25 ILE N . 26772 1 117 . 1 1 26 26 SER H H 1 7.8368 0.005 . 1 . . . . 26 SER H . 26772 1 118 . 1 1 26 26 SER C C 13 175.192 0.2 . 1 . . . . 26 SER C . 26772 1 119 . 1 1 26 26 SER CA C 13 63.537 0.2 . 1 . . . . 26 SER CA . 26772 1 120 . 1 1 26 26 SER CB C 13 59.8983 0.2 . 1 . . . . 26 SER CB . 26772 1 121 . 1 1 26 26 SER N N 15 116.3365 0.05 . 1 . . . . 26 SER N . 26772 1 122 . 1 1 27 27 GLN H H 1 7.8243 0.005 . 1 . . . . 27 GLN H . 26772 1 123 . 1 1 27 27 GLN C C 13 176.4174 0.2 . 1 . . . . 27 GLN C . 26772 1 124 . 1 1 27 27 GLN CA C 13 56.9165 0.2 . 1 . . . . 27 GLN CA . 26772 1 125 . 1 1 27 27 GLN CB C 13 28.9709 0.2 . 1 . . . . 27 GLN CB . 26772 1 126 . 1 1 27 27 GLN N N 15 120.1119 0.05 . 1 . . . . 27 GLN N . 26772 1 127 . 1 1 28 28 ASN H H 1 8.047 0.005 . 1 . . . . 28 ASN H . 26772 1 128 . 1 1 28 28 ASN C C 13 175.5441 0.2 . 1 . . . . 28 ASN C . 26772 1 129 . 1 1 28 28 ASN CA C 13 53.7556 0.2 . 1 . . . . 28 ASN CA . 26772 1 130 . 1 1 28 28 ASN CB C 13 39.1783 0.2 . 1 . . . . 28 ASN CB . 26772 1 131 . 1 1 28 28 ASN N N 15 117.8899 0.05 . 1 . . . . 28 ASN N . 26772 1 132 . 1 1 29 29 SER H H 1 8.1339 0.005 . 1 . . . . 29 SER H . 26772 1 133 . 1 1 29 29 SER C C 13 174.7189 0.2 . 1 . . . . 29 SER C . 26772 1 134 . 1 1 29 29 SER CA C 13 59.0451 0.2 . 1 . . . . 29 SER CA . 26772 1 135 . 1 1 29 29 SER CB C 13 63.8895 0.2 . 1 . . . . 29 SER CB . 26772 1 136 . 1 1 29 29 SER N N 15 115.7614 0.05 . 1 . . . . 29 SER N . 26772 1 137 . 1 1 30 30 GLN H H 1 8.329 0.005 . 1 . . . . 30 GLN H . 26772 1 138 . 1 1 30 30 GLN C C 13 176.3648 0.2 . 1 . . . . 30 GLN C . 26772 1 139 . 1 1 30 30 GLN CA C 13 56.4864 0.2 . 1 . . . . 30 GLN CA . 26772 1 140 . 1 1 30 30 GLN CB C 13 28.8461 0.2 . 1 . . . . 30 GLN CB . 26772 1 141 . 1 1 30 30 GLN N N 15 121.0806 0.05 . 1 . . . . 30 GLN N . 26772 1 142 . 1 1 31 31 MET H H 1 8.1551 0.005 . 1 . . . . 31 MET H . 26772 1 143 . 1 1 31 31 MET C C 13 176.1166 0.2 . 1 . . . . 31 MET C . 26772 1 144 . 1 1 31 31 MET CA C 13 56.1906 0.2 . 1 . . . . 31 MET CA . 26772 1 145 . 1 1 31 31 MET CB C 13 33.0578 0.2 . 1 . . . . 31 MET CB . 26772 1 146 . 1 1 31 31 MET N N 15 119.8812 0.05 . 1 . . . . 31 MET N . 26772 1 147 . 1 1 32 32 ASP H H 1 8.2809 0.005 . 1 . . . . 32 ASP H . 26772 1 148 . 1 1 32 32 ASP C C 13 176.4922 0.2 . 1 . . . . 32 ASP C . 26772 1 149 . 1 1 32 32 ASP CA C 13 54.7499 0.2 . 1 . . . . 32 ASP CA . 26772 1 150 . 1 1 32 32 ASP CB C 13 41.030 0.2 . 1 . . . . 32 ASP CB . 26772 1 151 . 1 1 32 32 ASP N N 15 120.9215 0.05 . 1 . . . . 32 ASP N . 26772 1 152 . 1 1 33 33 LEU H H 1 8.046 0.005 . 1 . . . . 33 LEU H . 26772 1 153 . 1 1 33 33 LEU C C 13 177.8869 0.2 . 1 . . . . 33 LEU C . 26772 1 154 . 1 1 33 33 LEU CA C 13 56.0207 0.2 . 1 . . . . 33 LEU CA . 26772 1 155 . 1 1 33 33 LEU CB C 13 42.2148 0.2 . 1 . . . . 33 LEU CB . 26772 1 156 . 1 1 33 33 LEU N N 15 121.6252 0.05 . 1 . . . . 33 LEU N . 26772 1 157 . 1 1 34 34 VAL H H 1 7.8731 0.005 . 1 . . . . 34 VAL H . 26772 1 158 . 1 1 34 34 VAL C C 13 176.6279 0.2 . 1 . . . . 34 VAL C . 26772 1 159 . 1 1 34 34 VAL CA C 13 63.2562 0.2 . 1 . . . . 34 VAL CA . 26772 1 160 . 1 1 34 34 VAL CB C 13 32.4039 0.2 . 1 . . . . 34 VAL CB . 26772 1 161 . 1 1 34 34 VAL N N 15 119.1425 0.05 . 1 . . . . 34 VAL N . 26772 1 162 . 1 1 35 35 ALA H H 1 8.105 0.005 . 1 . . . . 35 ALA H . 26772 1 163 . 1 1 35 35 ALA C C 13 178.0506 0.2 . 1 . . . . 35 ALA C . 26772 1 164 . 1 1 35 35 ALA CA C 13 53.0727 0.2 . 1 . . . . 35 ALA CA . 26772 1 165 . 1 1 35 35 ALA CB C 13 19.1829 0.2 . 1 . . . . 35 ALA CB . 26772 1 166 . 1 1 35 35 ALA N N 15 125.6439 0.05 . 1 . . . . 35 ALA N . 26772 1 167 . 1 1 36 36 LYS H H 1 8.0647 0.005 . 1 . . . . 36 LYS H . 26772 1 168 . 1 1 36 36 LYS C C 13 176.8726 0.2 . 1 . . . . 36 LYS C . 26772 1 169 . 1 1 36 36 LYS CA C 13 56.688 0.2 . 1 . . . . 36 LYS CA . 26772 1 170 . 1 1 36 36 LYS CB C 13 33.0373 0.2 . 1 . . . . 36 LYS CB . 26772 1 171 . 1 1 36 36 LYS N N 15 119.1262 0.05 . 1 . . . . 36 LYS N . 26772 1 172 . 1 1 37 37 GLN H H 1 8.2551 0.005 . 1 . . . . 37 GLN H . 26772 1 173 . 1 1 37 37 GLN C C 13 176.3527 0.2 . 1 . . . . 37 GLN C . 26772 1 174 . 1 1 37 37 GLN CA C 13 56.218 0.2 . 1 . . . . 37 GLN CA . 26772 1 175 . 1 1 37 37 GLN CB C 13 29.4388 0.2 . 1 . . . . 37 GLN CB . 26772 1 176 . 1 1 37 37 GLN N N 15 119.9739 0.05 . 1 . . . . 37 GLN N . 26772 1 177 . 1 1 38 38 THR H H 1 8.1006 0.005 . 1 . . . . 38 THR H . 26772 1 178 . 1 1 38 38 THR C C 13 174.4951 0.2 . 1 . . . . 38 THR C . 26772 1 179 . 1 1 38 38 THR CA C 13 62.0401 0.2 . 1 . . . . 38 THR CA . 26772 1 180 . 1 1 38 38 THR CB C 13 69.8566 0.2 . 1 . . . . 38 THR CB . 26772 1 181 . 1 1 38 38 THR N N 15 113.625 0.05 . 1 . . . . 38 THR N . 26772 1 182 . 1 1 39 39 HIS H H 1 8.2536 0.005 . 1 . . . . 39 HIS H . 26772 1 183 . 1 1 39 39 HIS C C 13 174.7584 0.2 . 1 . . . . 39 HIS C . 26772 1 184 . 1 1 39 39 HIS CA C 13 56.2891 0.2 . 1 . . . . 39 HIS CA . 26772 1 185 . 1 1 39 39 HIS CB C 13 30.3123 0.2 . 1 . . . . 39 HIS CB . 26772 1 186 . 1 1 39 39 HIS N N 15 120.2464 0.05 . 1 . . . . 39 HIS N . 26772 1 187 . 1 1 40 40 ASN H H 1 8.2999 0.005 . 1 . . . . 40 ASN H . 26772 1 188 . 1 1 40 40 ASN C C 13 174.4648 0.2 . 1 . . . . 40 ASN C . 26772 1 189 . 1 1 40 40 ASN CA C 13 53.2905 0.2 . 1 . . . . 40 ASN CA . 26772 1 190 . 1 1 40 40 ASN CB C 13 39.0325 0.2 . 1 . . . . 40 ASN CB . 26772 1 191 . 1 1 40 40 ASN N N 15 119.1361 0.05 . 1 . . . . 40 ASN N . 26772 1 192 . 1 1 41 41 ASP H H 1 8.2665 0.005 . 1 . . . . 41 ASP H . 26772 1 193 . 1 1 41 41 ASP C C 13 174.6826 0.2 . 1 . . . . 41 ASP C . 26772 1 194 . 1 1 41 41 ASP CA C 13 53.0958 0.2 . 1 . . . . 41 ASP CA . 26772 1 195 . 1 1 41 41 ASP CB C 13 41.5143 0.2 . 1 . . . . 41 ASP CB . 26772 1 196 . 1 1 41 41 ASP N N 15 122.0503 0.05 . 1 . . . . 41 ASP N . 26772 1 197 . 1 1 42 42 PRO C C 13 177.8229 0.2 . 1 . . . . 42 PRO C . 26772 1 198 . 1 1 42 42 PRO CA C 13 64.0368 0.2 . 1 . . . . 42 PRO CA . 26772 1 199 . 1 1 42 42 PRO CB C 13 32.2533 0.2 . 1 . . . . 42 PRO CB . 26772 1 200 . 1 1 43 43 ILE H H 1 8.2567 0.005 . 1 . . . . 43 ILE H . 26772 1 201 . 1 1 43 43 ILE C C 13 177.1054 0.2 . 1 . . . . 43 ILE C . 26772 1 202 . 1 1 43 43 ILE CA C 13 62.3347 0.2 . 1 . . . . 43 ILE CA . 26772 1 203 . 1 1 43 43 ILE CB C 13 37.8692 0.2 . 1 . . . . 43 ILE CB . 26772 1 204 . 1 1 43 43 ILE N N 15 120.2321 0.05 . 1 . . . . 43 ILE N . 26772 1 205 . 1 1 44 44 VAL H H 1 7.8382 0.005 . 1 . . . . 44 VAL H . 26772 1 206 . 1 1 44 44 VAL C C 13 176.7661 0.2 . 1 . . . . 44 VAL C . 26772 1 207 . 1 1 44 44 VAL CA C 13 64.1378 0.2 . 1 . . . . 44 VAL CA . 26772 1 208 . 1 1 44 44 VAL CB C 13 32.2763 0.2 . 1 . . . . 44 VAL CB . 26772 1 209 . 1 1 44 44 VAL N N 15 121.5433 0.05 . 1 . . . . 44 VAL N . 26772 1 210 . 1 1 45 45 ASN H H 1 8.1497 0.005 . 1 . . . . 45 ASN H . 26772 1 211 . 1 1 45 45 ASN CA C 13 54.5718 0.2 . 1 . . . . 45 ASN CA . 26772 1 212 . 1 1 45 45 ASN CB C 13 38.6851 0.2 . 1 . . . . 45 ASN CB . 26772 1 213 . 1 1 45 45 ASN N N 15 119.546 0.05 . 1 . . . . 45 ASN N . 26772 1 214 . 1 1 46 46 GLN H H 1 8.1482 0.005 . 1 . . . . 46 GLN H . 26772 1 215 . 1 1 46 46 GLN C C 13 177.1706 0.2 . 1 . . . . 46 GLN C . 26772 1 216 . 1 1 46 46 GLN CA C 13 58.04 0.2 . 1 . . . . 46 GLN CA . 26772 1 217 . 1 1 46 46 GLN CB C 13 28.9932 0.2 . 1 . . . . 46 GLN CB . 26772 1 218 . 1 1 46 46 GLN N N 15 120.7672 0.05 . 1 . . . . 46 GLN N . 26772 1 219 . 1 1 47 47 ILE H H 1 8.0549 0.005 . 1 . . . . 47 ILE H . 26772 1 220 . 1 1 47 47 ILE C C 13 177.8501 0.2 . 1 . . . . 47 ILE C . 26772 1 221 . 1 1 47 47 ILE CA C 13 64.1734 0.2 . 1 . . . . 47 ILE CA . 26772 1 222 . 1 1 47 47 ILE CB C 13 37.4365 0.2 . 1 . . . . 47 ILE CB . 26772 1 223 . 1 1 47 47 ILE N N 15 119.7424 0.05 . 1 . . . . 47 ILE N . 26772 1 224 . 1 1 48 48 ASN H H 1 8.1978 0.005 . 1 . . . . 48 ASN H . 26772 1 225 . 1 1 48 48 ASN C C 13 178.1346 0.2 . 1 . . . . 48 ASN C . 26772 1 226 . 1 1 48 48 ASN CA C 13 56.2908 0.2 . 1 . . . . 48 ASN CA . 26772 1 227 . 1 1 48 48 ASN CB C 13 38.1683 0.2 . 1 . . . . 48 ASN CB . 26772 1 228 . 1 1 48 48 ASN N N 15 118.6169 0.05 . 1 . . . . 48 ASN N . 26772 1 229 . 1 1 49 49 LEU H H 1 7.8523 0.005 . 1 . . . . 49 LEU H . 26772 1 230 . 1 1 49 49 LEU C C 13 180.31 0.2 . 1 . . . . 49 LEU C . 26772 1 231 . 1 1 49 49 LEU CA C 13 58.2835 0.2 . 1 . . . . 49 LEU CA . 26772 1 232 . 1 1 49 49 LEU CB C 13 41.4695 0.2 . 1 . . . . 49 LEU CB . 26772 1 233 . 1 1 49 49 LEU N N 15 121.1758 0.05 . 1 . . . . 49 LEU N . 26772 1 234 . 1 1 50 50 PHE H H 1 8.2323 0.005 . 1 . . . . 50 PHE H . 26772 1 235 . 1 1 50 50 PHE C C 13 178.7543 0.2 . 1 . . . . 50 PHE C . 26772 1 236 . 1 1 50 50 PHE CA C 13 60.2425 0.2 . 1 . . . . 50 PHE CA . 26772 1 237 . 1 1 50 50 PHE CB C 13 38.5371 0.2 . 1 . . . . 50 PHE CB . 26772 1 238 . 1 1 50 50 PHE N N 15 119.4373 0.05 . 1 . . . . 50 PHE N . 26772 1 239 . 1 1 51 51 HIS H H 1 8.2854 0.005 . 1 . . . . 51 HIS H . 26772 1 240 . 1 1 51 51 HIS C C 13 177.5142 0.2 . 1 . . . . 51 HIS C . 26772 1 241 . 1 1 51 51 HIS CA C 13 62.3552 0.2 . 1 . . . . 51 HIS CA . 26772 1 242 . 1 1 51 51 HIS CB C 13 31.5376 0.2 . 1 . . . . 51 HIS CB . 26772 1 243 . 1 1 51 51 HIS N N 15 117.7557 0.05 . 1 . . . . 51 HIS N . 26772 1 244 . 1 1 52 52 LYS H H 1 8.1828 0.005 . 1 . . . . 52 LYS H . 26772 1 245 . 1 1 52 52 LYS C C 13 179.4149 0.2 . 1 . . . . 52 LYS C . 26772 1 246 . 1 1 52 52 LYS CA C 13 59.6609 0.2 . 1 . . . . 52 LYS CA . 26772 1 247 . 1 1 52 52 LYS CB C 13 32.6777 0.2 . 1 . . . . 52 LYS CB . 26772 1 248 . 1 1 52 52 LYS N N 15 118.4532 0.05 . 1 . . . . 52 LYS N . 26772 1 249 . 1 1 53 53 TRP H H 1 8.3434 0.005 . 1 . . . . 53 TRP H . 26772 1 250 . 1 1 53 53 TRP C C 13 180.5545 0.2 . 1 . . . . 53 TRP C . 26772 1 251 . 1 1 53 53 TRP CA C 13 62.7123 0.2 . 1 . . . . 53 TRP CA . 26772 1 252 . 1 1 53 53 TRP CB C 13 29.8715 0.2 . 1 . . . . 53 TRP CB . 26772 1 253 . 1 1 53 53 TRP N N 15 120.6941 0.05 . 1 . . . . 53 TRP N . 26772 1 254 . 1 1 54 54 LEU H H 1 9.494 0.005 . 1 . . . . 54 LEU H . 26772 1 255 . 1 1 54 54 LEU C C 13 179.7379 0.2 . 1 . . . . 54 LEU C . 26772 1 256 . 1 1 54 54 LEU CA C 13 59.1872 0.2 . 1 . . . . 54 LEU CA . 26772 1 257 . 1 1 54 54 LEU CB C 13 41.9467 0.2 . 1 . . . . 54 LEU CB . 26772 1 258 . 1 1 54 54 LEU N N 15 123.2317 0.05 . 1 . . . . 54 LEU N . 26772 1 259 . 1 1 55 55 ASP H H 1 9.1165 0.005 . 1 . . . . 55 ASP H . 26772 1 260 . 1 1 55 55 ASP C C 13 180.0219 0.2 . 1 . . . . 55 ASP C . 26772 1 261 . 1 1 55 55 ASP CA C 13 58.5968 0.2 . 1 . . . . 55 ASP CA . 26772 1 262 . 1 1 55 55 ASP CB C 13 39.3732 0.2 . 1 . . . . 55 ASP CB . 26772 1 263 . 1 1 55 55 ASP N N 15 120.1549 0.05 . 1 . . . . 55 ASP N . 26772 1 264 . 1 1 56 56 ARG H H 1 7.5977 0.005 . 1 . . . . 56 ARG H . 26772 1 265 . 1 1 56 56 ARG C C 13 176.9827 0.2 . 1 . . . . 56 ARG C . 26772 1 266 . 1 1 56 56 ARG CA C 13 58.2225 0.2 . 1 . . . . 56 ARG CA . 26772 1 267 . 1 1 56 56 ARG CB C 13 29.8897 0.2 . 1 . . . . 56 ARG CB . 26772 1 268 . 1 1 56 56 ARG N N 15 119.0852 0.05 . 1 . . . . 56 ARG N . 26772 1 269 . 1 1 57 57 HIS H H 1 8.1207 0.005 . 1 . . . . 57 HIS H . 26772 1 270 . 1 1 57 57 HIS C C 13 174.3338 0.2 . 1 . . . . 57 HIS C . 26772 1 271 . 1 1 57 57 HIS CA C 13 57.0583 0.2 . 1 . . . . 57 HIS CA . 26772 1 272 . 1 1 57 57 HIS CB C 13 28.6548 0.2 . 1 . . . . 57 HIS CB . 26772 1 273 . 1 1 57 57 HIS N N 15 115.7092 0.05 . 1 . . . . 57 HIS N . 26772 1 274 . 1 1 58 58 ARG H H 1 7.2964 0.005 . 1 . . . . 58 ARG H . 26772 1 275 . 1 1 58 58 ARG C C 13 177.0834 0.2 . 1 . . . . 58 ARG C . 26772 1 276 . 1 1 58 58 ARG CA C 13 60.7157 0.2 . 1 . . . . 58 ARG CA . 26772 1 277 . 1 1 58 58 ARG CB C 13 30.3917 0.2 . 1 . . . . 58 ARG CB . 26772 1 278 . 1 1 58 58 ARG N N 15 123.7208 0.05 . 1 . . . . 58 ARG N . 26772 1 279 . 1 1 59 59 ASN H H 1 8.4317 0.005 . 1 . . . . 59 ASN H . 26772 1 280 . 1 1 59 59 ASN C C 13 177.3468 0.2 . 1 . . . . 59 ASN C . 26772 1 281 . 1 1 59 59 ASN CA C 13 56.6691 0.2 . 1 . . . . 59 ASN CA . 26772 1 282 . 1 1 59 59 ASN CB C 13 37.7453 0.2 . 1 . . . . 59 ASN CB . 26772 1 283 . 1 1 59 59 ASN N N 15 116.1014 0.05 . 1 . . . . 59 ASN N . 26772 1 284 . 1 1 60 60 MET H H 1 7.7632 0.005 . 1 . . . . 60 MET H . 26772 1 285 . 1 1 60 60 MET C C 13 178.5125 0.2 . 1 . . . . 60 MET C . 26772 1 286 . 1 1 60 60 MET CA C 13 58.7782 0.2 . 1 . . . . 60 MET CA . 26772 1 287 . 1 1 60 60 MET CB C 13 32.5078 0.2 . 1 . . . . 60 MET CB . 26772 1 288 . 1 1 60 60 MET N N 15 119.8273 0.05 . 1 . . . . 60 MET N . 26772 1 289 . 1 1 61 61 CYS H H 1 7.7627 0.005 . 1 . . . . 61 CYS H . 26772 1 290 . 1 1 61 61 CYS C C 13 176.4561 0.2 . 1 . . . . 61 CYS C . 26772 1 291 . 1 1 61 61 CYS CA C 13 62.5304 0.2 . 1 . . . . 61 CYS CA . 26772 1 292 . 1 1 61 61 CYS CB C 13 27.839 0.2 . 1 . . . . 61 CYS CB . 26772 1 293 . 1 1 61 61 CYS N N 15 116.5602 0.05 . 1 . . . . 61 CYS N . 26772 1 294 . 1 1 62 62 GLU H H 1 8.1247 0.005 . 1 . . . . 62 GLU H . 26772 1 295 . 1 1 62 62 GLU C C 13 177.2379 0.2 . 1 . . . . 62 GLU C . 26772 1 296 . 1 1 62 62 GLU CA C 13 58.421 0.2 . 1 . . . . 62 GLU CA . 26772 1 297 . 1 1 62 62 GLU CB C 13 29.3935 0.2 . 1 . . . . 62 GLU CB . 26772 1 298 . 1 1 62 62 GLU N N 15 118.0855 0.05 . 1 . . . . 62 GLU N . 26772 1 299 . 1 1 63 63 GLN H H 1 7.4497 0.005 . 1 . . . . 63 GLN H . 26772 1 300 . 1 1 63 63 GLN C C 13 176.073 0.2 . 1 . . . . 63 GLN C . 26772 1 301 . 1 1 63 63 GLN CA C 13 55.806 0.2 . 1 . . . . 63 GLN CA . 26772 1 302 . 1 1 63 63 GLN CB C 13 28.9437 0.2 . 1 . . . . 63 GLN CB . 26772 1 303 . 1 1 63 63 GLN N N 15 115.2643 0.05 . 1 . . . . 63 GLN N . 26772 1 304 . 1 1 64 64 TRP H H 1 7.5093 0.005 . 1 . . . . 64 TRP H . 26772 1 305 . 1 1 64 64 TRP C C 13 175.4234 0.2 . 1 . . . . 64 TRP C . 26772 1 306 . 1 1 64 64 TRP CA C 13 56.8911 0.2 . 1 . . . . 64 TRP CA . 26772 1 307 . 1 1 64 64 TRP CB C 13 30.1676 0.2 . 1 . . . . 64 TRP CB . 26772 1 308 . 1 1 64 64 TRP N N 15 122.3311 0.05 . 1 . . . . 64 TRP N . 26772 1 309 . 1 1 65 65 ASP H H 1 7.9289 0.005 . 1 . . . . 65 ASP H . 26772 1 310 . 1 1 65 65 ASP C C 13 177.8808 0.2 . 1 . . . . 65 ASP C . 26772 1 311 . 1 1 65 65 ASP CA C 13 54.8646 0.2 . 1 . . . . 65 ASP CA . 26772 1 312 . 1 1 65 65 ASP CB C 13 41.3746 0.2 . 1 . . . . 65 ASP CB . 26772 1 313 . 1 1 65 65 ASP N N 15 123.3075 0.05 . 1 . . . . 65 ASP N . 26772 1 314 . 1 1 66 66 LYS H H 1 8.5678 0.005 . 1 . . . . 66 LYS H . 26772 1 315 . 1 1 66 66 LYS C C 13 177.0878 0.2 . 1 . . . . 66 LYS C . 26772 1 316 . 1 1 66 66 LYS CA C 13 57.9907 0.2 . 1 . . . . 66 LYS CA . 26772 1 317 . 1 1 66 66 LYS CB C 13 32.2826 0.2 . 1 . . . . 66 LYS CB . 26772 1 318 . 1 1 66 66 LYS N N 15 126.0882 0.05 . 1 . . . . 66 LYS N . 26772 1 319 . 1 1 67 67 ASN H H 1 8.7648 0.005 . 1 . . . . 67 ASN H . 26772 1 320 . 1 1 67 67 ASN C C 13 176.05 0.2 . 1 . . . . 67 ASN C . 26772 1 321 . 1 1 67 67 ASN CA C 13 54.1558 0.2 . 1 . . . . 67 ASN CA . 26772 1 322 . 1 1 67 67 ASN CB C 13 38.9254 0.2 . 1 . . . . 67 ASN CB . 26772 1 323 . 1 1 67 67 ASN N N 15 116.2762 0.05 . 1 . . . . 67 ASN N . 26772 1 324 . 1 1 68 68 LYS H H 1 7.9483 0.005 . 1 . . . . 68 LYS H . 26772 1 325 . 1 1 68 68 LYS C C 13 177.1468 0.2 . 1 . . . . 68 LYS C . 26772 1 326 . 1 1 68 68 LYS CA C 13 54.9237 0.2 . 1 . . . . 68 LYS CA . 26772 1 327 . 1 1 68 68 LYS CB C 13 32.4007 0.2 . 1 . . . . 68 LYS CB . 26772 1 328 . 1 1 68 68 LYS N N 15 121.4974 0.05 . 1 . . . . 68 LYS N . 26772 1 329 . 1 1 69 69 LYS H H 1 8.1005 0.005 . 1 . . . . 69 LYS H . 26772 1 330 . 1 1 69 69 LYS C C 13 178.0608 0.2 . 1 . . . . 69 LYS C . 26772 1 331 . 1 1 69 69 LYS CA C 13 60.488 0.2 . 1 . . . . 69 LYS CA . 26772 1 332 . 1 1 69 69 LYS CB C 13 32.4366 0.2 . 1 . . . . 69 LYS CB . 26772 1 333 . 1 1 69 69 LYS N N 15 123.0001 0.05 . 1 . . . . 69 LYS N . 26772 1 334 . 1 1 70 70 GLU H H 1 9.0308 0.005 . 1 . . . . 70 GLU H . 26772 1 335 . 1 1 70 70 GLU C C 13 178.8758 0.2 . 1 . . . . 70 GLU C . 26772 1 336 . 1 1 70 70 GLU CA C 13 60.3358 0.2 . 1 . . . . 70 GLU CA . 26772 1 337 . 1 1 70 70 GLU CB C 13 28.6225 0.2 . 1 . . . . 70 GLU CB . 26772 1 338 . 1 1 70 70 GLU N N 15 118.1969 0.05 . 1 . . . . 70 GLU N . 26772 1 339 . 1 1 71 71 GLU H H 1 8.1092 0.005 . 1 . . . . 71 GLU H . 26772 1 340 . 1 1 71 71 GLU C C 13 179.1064 0.2 . 1 . . . . 71 GLU C . 26772 1 341 . 1 1 71 71 GLU CA C 13 59.2281 0.2 . 1 . . . . 71 GLU CA . 26772 1 342 . 1 1 71 71 GLU CB C 13 30.0704 0.2 . 1 . . . . 71 GLU CB . 26772 1 343 . 1 1 71 71 GLU N N 15 119.4197 0.05 . 1 . . . . 71 GLU N . 26772 1 344 . 1 1 72 72 LEU H H 1 7.7888 0.005 . 1 . . . . 72 LEU H . 26772 1 345 . 1 1 72 72 LEU C C 13 178.419 0.2 . 1 . . . . 72 LEU C . 26772 1 346 . 1 1 72 72 LEU CA C 13 58.0257 0.2 . 1 . . . . 72 LEU CA . 26772 1 347 . 1 1 72 72 LEU CB C 13 40.9557 0.2 . 1 . . . . 72 LEU CB . 26772 1 348 . 1 1 72 72 LEU N N 15 122.1394 0.05 . 1 . . . . 72 LEU N . 26772 1 349 . 1 1 73 73 LEU H H 1 8.2361 0.005 . 1 . . . . 73 LEU H . 26772 1 350 . 1 1 73 73 LEU C C 13 179.6589 0.2 . 1 . . . . 73 LEU C . 26772 1 351 . 1 1 73 73 LEU CA C 13 58.4834 0.2 . 1 . . . . 73 LEU CA . 26772 1 352 . 1 1 73 73 LEU CB C 13 40.9074 0.2 . 1 . . . . 73 LEU CB . 26772 1 353 . 1 1 73 73 LEU N N 15 118.9348 0.05 . 1 . . . . 73 LEU N . 26772 1 354 . 1 1 74 74 ASP H H 1 7.897 0.005 . 1 . . . . 74 ASP H . 26772 1 355 . 1 1 74 74 ASP C C 13 178.9458 0.2 . 1 . . . . 74 ASP C . 26772 1 356 . 1 1 74 74 ASP CA C 13 57.6803 0.2 . 1 . . . . 74 ASP CA . 26772 1 357 . 1 1 74 74 ASP CB C 13 40.616 0.2 . 1 . . . . 74 ASP CB . 26772 1 358 . 1 1 74 74 ASP N N 15 119.9968 0.05 . 1 . . . . 74 ASP N . 26772 1 359 . 1 1 75 75 LYS H H 1 7.9641 0.005 . 1 . . . . 75 LYS H . 26772 1 360 . 1 1 75 75 LYS C C 13 179.5771 0.2 . 1 . . . . 75 LYS C . 26772 1 361 . 1 1 75 75 LYS CA C 13 58.5776 0.2 . 1 . . . . 75 LYS CA . 26772 1 362 . 1 1 75 75 LYS CB C 13 31.4086 0.2 . 1 . . . . 75 LYS CB . 26772 1 363 . 1 1 75 75 LYS N N 15 122.084 0.05 . 1 . . . . 75 LYS N . 26772 1 364 . 1 1 76 76 LEU H H 1 8.6828 0.005 . 1 . . . . 76 LEU H . 26772 1 365 . 1 1 76 76 LEU C C 13 179.0624 0.2 . 1 . . . . 76 LEU C . 26772 1 366 . 1 1 76 76 LEU CA C 13 58.2486 0.2 . 1 . . . . 76 LEU CA . 26772 1 367 . 1 1 76 76 LEU CB C 13 42.5191 0.2 . 1 . . . . 76 LEU CB . 26772 1 368 . 1 1 76 76 LEU N N 15 120.133 0.05 . 1 . . . . 76 LEU N . 26772 1 369 . 1 1 77 77 ASN H H 1 8.5051 0.005 . 1 . . . . 77 ASN H . 26772 1 370 . 1 1 77 77 ASN C C 13 177.585 0.2 . 1 . . . . 77 ASN C . 26772 1 371 . 1 1 77 77 ASN CA C 13 57.2341 0.2 . 1 . . . . 77 ASN CA . 26772 1 372 . 1 1 77 77 ASN CB C 13 39.0382 0.2 . 1 . . . . 77 ASN CB . 26772 1 373 . 1 1 77 77 ASN N N 15 118.8175 0.05 . 1 . . . . 77 ASN N . 26772 1 374 . 1 1 78 78 GLU H H 1 8.213 0.005 . 1 . . . . 78 GLU H . 26772 1 375 . 1 1 78 78 GLU C C 13 179.5004 0.2 . 1 . . . . 78 GLU C . 26772 1 376 . 1 1 78 78 GLU CA C 13 59.5958 0.2 . 1 . . . . 78 GLU CA . 26772 1 377 . 1 1 78 78 GLU CB C 13 29.7343 0.2 . 1 . . . . 78 GLU CB . 26772 1 378 . 1 1 78 78 GLU N N 15 120.4895 0.05 . 1 . . . . 78 GLU N . 26772 1 379 . 1 1 79 79 GLU H H 1 8.2746 0.005 . 1 . . . . 79 GLU H . 26772 1 380 . 1 1 79 79 GLU C C 13 179.4279 0.2 . 1 . . . . 79 GLU C . 26772 1 381 . 1 1 79 79 GLU CA C 13 58.9354 0.2 . 1 . . . . 79 GLU CA . 26772 1 382 . 1 1 79 79 GLU CB C 13 29.531 0.2 . 1 . . . . 79 GLU CB . 26772 1 383 . 1 1 79 79 GLU N N 15 118.311 0.05 . 1 . . . . 79 GLU N . 26772 1 384 . 1 1 80 80 TRP H H 1 8.9329 0.005 . 1 . . . . 80 TRP H . 26772 1 385 . 1 1 80 80 TRP C C 13 177.2496 0.2 . 1 . . . . 80 TRP C . 26772 1 386 . 1 1 80 80 TRP CA C 13 59.9941 0.2 . 1 . . . . 80 TRP CA . 26772 1 387 . 1 1 80 80 TRP CB C 13 29.2372 0.2 . 1 . . . . 80 TRP CB . 26772 1 388 . 1 1 80 80 TRP N N 15 122.8366 0.05 . 1 . . . . 80 TRP N . 26772 1 389 . 1 1 81 81 ASN H H 1 7.7482 0.005 . 1 . . . . 81 ASN H . 26772 1 390 . 1 1 81 81 ASN C C 13 175.375 0.2 . 1 . . . . 81 ASN C . 26772 1 391 . 1 1 81 81 ASN CA C 13 54.4057 0.2 . 1 . . . . 81 ASN CA . 26772 1 392 . 1 1 81 81 ASN CB C 13 39.3675 0.2 . 1 . . . . 81 ASN CB . 26772 1 393 . 1 1 81 81 ASN N N 15 114.4493 0.05 . 1 . . . . 81 ASN N . 26772 1 394 . 1 1 82 82 LYS H H 1 7.4114 0.005 . 1 . . . . 82 LYS H . 26772 1 395 . 1 1 82 82 LYS C C 13 176.1327 0.2 . 1 . . . . 82 LYS C . 26772 1 396 . 1 1 82 82 LYS CA C 13 57.3288 0.2 . 1 . . . . 82 LYS CA . 26772 1 397 . 1 1 82 82 LYS CB C 13 33.3759 0.2 . 1 . . . . 82 LYS CB . 26772 1 398 . 1 1 82 82 LYS N N 15 119.9936 0.05 . 1 . . . . 82 LYS N . 26772 1 399 . 1 1 83 83 GLU H H 1 7.5719 0.005 . 1 . . . . 83 GLU H . 26772 1 400 . 1 1 83 83 GLU C C 13 181.3991 0.2 . 1 . . . . 83 GLU C . 26772 1 401 . 1 1 83 83 GLU CA C 13 58.3651 0.2 . 1 . . . . 83 GLU CA . 26772 1 402 . 1 1 83 83 GLU CB C 13 30.7539 0.2 . 1 . . . . 83 GLU CB . 26772 1 403 . 1 1 83 83 GLU N N 15 126.2261 0.05 . 1 . . . . 83 GLU N . 26772 1 stop_ save_