data_19029 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19029 _Entry.Title ; 1H, 13C and 15N resonance assignments of K2A1: N-terminal repeat of the K2A domain of Plasmodium falciparum knob - associated histidine rich protein (KAHRP). ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-02-12 _Entry.Accession_date 2013-02-12 _Entry.Last_release_date 2015-06-05 _Entry.Original_release_date 2015-06-05 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.77 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Akshay Kumar' Ganguly . . . 19029 2 'Neel Sarovar' Bhavesh . . . 19029 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'International Centre for Genetic Engineering and Biotechnology' . 19029 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19029 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 219 19029 '15N chemical shifts' 54 19029 '1H chemical shifts' 216 19029 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2015-06-05 . original BMRB . 19029 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19029 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/srep08617 _Citation.PubMed_ID 25726759 _Citation.Full_citation . _Citation.Title ; Dynamic association of PfEMP1 and KAHRP in knobs mediates cytoadherence during Plasmodium invasion ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci Rep.' _Citation.Journal_name_full . _Citation.Journal_volume 5 _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 8617 _Citation.Page_last 8617 _Citation.Year 2015 _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 'Akshay Kumar' Ganguly . . . 19029 1 2 Priyatosh Ranjan . . . 19029 1 3 Ashutosh Kumar . . . 19029 1 4 'Neel Sarovar' Bhavesh . . . 19029 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Intrinsically disordered proteins' 19029 1 'Knob Associated Histidine Rich Protein' 19029 1 'Plasmodium falciparum' 19029 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19029 _Assembly.ID 1 _Assembly.Name K2A1 _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 7028.7 _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 K2A1 1 $K2A1 A . yes 'intrinsically disordered' no no . . . 19029 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_K2A1 _Entity.Sf_category entity _Entity.Sf_framecode K2A1 _Entity.Entry_ID 19029 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name K2A1 _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 ; MGKHHSSKKHEGNDGEGEKK KKSKKHKDHDGEKKKSKKHK DNEDAESVKSKKLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; The core polypeptide represents the first of two tandem repeats present in the K2A region (5' repeat region) of the Plasmodium falciparum knob associated histidine rich protein. Residues H55 - H60 represent a non - native hexahistidine affinity tag. Residues M1, G2, L53 and E54 are derived from the vector pET28b in which the polypeptide is cloned. ; _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 60 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment "N-terminal repeat of 5' repeat region (K2A) of Plasmodium falciparum knob associated histidine rich protein (KAHRP)" _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7028.7 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'Intrinsically disordered protein' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no EMBL CAA68268 . "KAHRP [Plasmodium falciparum]" . . . . . 83.33 657 100.00 100.00 4.19e-06 . . . . 19029 1 2 no EMBL CAA68270 . "unnamed protein product, partial [Plasmodium falciparum]" . . . . . 83.33 277 100.00 100.00 3.45e-06 . . . . 19029 1 3 no GB AAA29629 . "knob-associated histidine rich protein, partial [Plasmodium falciparum]" . . . . . 83.33 634 100.00 100.00 5.43e-06 . . . . 19029 1 4 no GB AAA29630 . "knob-associated histidine-rich protein precursor, partial [Plasmodium falciparum]" . . . . . 83.33 473 100.00 100.00 4.57e-06 . . . . 19029 1 5 no GB AAA29632 . "knob protein precursor [Plasmodium falciparum]" . . . . . 83.33 634 100.00 100.00 4.94e-06 . . . . 19029 1 6 no GB AAC71810 . "knob-associated histidine-rich protein [Plasmodium falciparum 3D7]" . . . . . 83.33 654 100.00 100.00 5.31e-06 . . . . 19029 1 7 no GB AAD23574 . "knob-associated histidine-rich protein, partial [Plasmodium falciparum]" . . . . . 83.33 203 100.00 100.00 4.50e-18 . . . . 19029 1 8 no PRF 1407234A . "knob-associated His-rich protein [Plasmodium falciparum]" . . . . . 83.33 473 100.00 100.00 4.57e-06 . . . . 19029 1 9 no PRF 1413318A . "knob protein [Plasmodium falciparum]" . . . . . 83.33 634 100.00 100.00 4.94e-06 . . . . 19029 1 10 no PRF 2206359A . "knob-associated His-rich protein [Plasmodium falciparum]" . . . . . 83.33 617 100.00 100.00 5.89e-06 . . . . 19029 1 11 no REF XP_001349534 . "knob-associated histidine-rich protein [Plasmodium falciparum 3D7]" . . . . . 83.33 654 100.00 100.00 5.31e-06 . . . . 19029 1 12 no SP P05229 . "RecName: Full=Knob-associated histidine-rich protein; Short=KAHRP" . . . . . 83.33 277 100.00 100.00 3.45e-06 . . . . 19029 1 13 no SP P06719 . "RecName: Full=Knob-associated histidine-rich protein; Short=KAHRP; Flags: Precursor" . . . . . 83.33 657 100.00 100.00 4.19e-06 . . . . 19029 1 14 no SP P09346 . "RecName: Full=Knob-associated histidine-rich protein; Short=KAHRP; Short=KP; Flags: Precursor" . . . . . 83.33 634 100.00 100.00 5.43e-06 . . . . 19029 1 15 no SP P13817 . "RecName: Full=Knob-associated histidine-rich protein; Short=HRPI; Short=KAHRP; Flags: Precursor" . . . . . 83.33 473 100.00 100.00 4.57e-06 . . . . 19029 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Role in formation of knob during erythrocyte invasion by the plasmodium' 19029 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 MET . 19029 1 2 2 GLY . 19029 1 3 3 LYS . 19029 1 4 4 HIS . 19029 1 5 5 HIS . 19029 1 6 6 SER . 19029 1 7 7 SER . 19029 1 8 8 LYS . 19029 1 9 9 LYS . 19029 1 10 10 HIS . 19029 1 11 11 GLU . 19029 1 12 12 GLY . 19029 1 13 13 ASN . 19029 1 14 14 ASP . 19029 1 15 15 GLY . 19029 1 16 16 GLU . 19029 1 17 17 GLY . 19029 1 18 18 GLU . 19029 1 19 19 LYS . 19029 1 20 20 LYS . 19029 1 21 21 LYS . 19029 1 22 22 LYS . 19029 1 23 23 SER . 19029 1 24 24 LYS . 19029 1 25 25 LYS . 19029 1 26 26 HIS . 19029 1 27 27 LYS . 19029 1 28 28 ASP . 19029 1 29 29 HIS . 19029 1 30 30 ASP . 19029 1 31 31 GLY . 19029 1 32 32 GLU . 19029 1 33 33 LYS . 19029 1 34 34 LYS . 19029 1 35 35 LYS . 19029 1 36 36 SER . 19029 1 37 37 LYS . 19029 1 38 38 LYS . 19029 1 39 39 HIS . 19029 1 40 40 LYS . 19029 1 41 41 ASP . 19029 1 42 42 ASN . 19029 1 43 43 GLU . 19029 1 44 44 ASP . 19029 1 45 45 ALA . 19029 1 46 46 GLU . 19029 1 47 47 SER . 19029 1 48 48 VAL . 19029 1 49 49 LYS . 19029 1 50 50 SER . 19029 1 51 51 LYS . 19029 1 52 52 LYS . 19029 1 53 53 LEU . 19029 1 54 54 GLU . 19029 1 55 55 HIS . 19029 1 56 56 HIS . 19029 1 57 57 HIS . 19029 1 58 58 HIS . 19029 1 59 59 HIS . 19029 1 60 60 HIS . 19029 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 19029 1 . GLY 2 2 19029 1 . LYS 3 3 19029 1 . HIS 4 4 19029 1 . HIS 5 5 19029 1 . SER 6 6 19029 1 . SER 7 7 19029 1 . LYS 8 8 19029 1 . LYS 9 9 19029 1 . HIS 10 10 19029 1 . GLU 11 11 19029 1 . GLY 12 12 19029 1 . ASN 13 13 19029 1 . ASP 14 14 19029 1 . GLY 15 15 19029 1 . GLU 16 16 19029 1 . GLY 17 17 19029 1 . GLU 18 18 19029 1 . LYS 19 19 19029 1 . LYS 20 20 19029 1 . LYS 21 21 19029 1 . LYS 22 22 19029 1 . SER 23 23 19029 1 . LYS 24 24 19029 1 . LYS 25 25 19029 1 . HIS 26 26 19029 1 . LYS 27 27 19029 1 . ASP 28 28 19029 1 . HIS 29 29 19029 1 . ASP 30 30 19029 1 . GLY 31 31 19029 1 . GLU 32 32 19029 1 . LYS 33 33 19029 1 . LYS 34 34 19029 1 . LYS 35 35 19029 1 . SER 36 36 19029 1 . LYS 37 37 19029 1 . LYS 38 38 19029 1 . HIS 39 39 19029 1 . LYS 40 40 19029 1 . ASP 41 41 19029 1 . ASN 42 42 19029 1 . GLU 43 43 19029 1 . ASP 44 44 19029 1 . ALA 45 45 19029 1 . GLU 46 46 19029 1 . SER 47 47 19029 1 . VAL 48 48 19029 1 . LYS 49 49 19029 1 . SER 50 50 19029 1 . LYS 51 51 19029 1 . LYS 52 52 19029 1 . LEU 53 53 19029 1 . GLU 54 54 19029 1 . HIS 55 55 19029 1 . HIS 56 56 19029 1 . HIS 57 57 19029 1 . HIS 58 58 19029 1 . HIS 59 59 19029 1 . HIS 60 60 19029 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 19029 _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 $K2A1 . 5833 organism . 'Plasmodium falciparum' 'Malaria parasite P. falciparum' . . Eukaryota . Plasmodium falciparum 3D7 . . . . . . . . . . KAHRP . 19029 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 19029 _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 $K2A1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 (DE3) CodonPlus' . . . . . pET28b . . . 19029 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19029 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 K2A1 '[U-100% 13C; U-100% 15N]' . . 1 $K2A1 . . 0.5 . . mM . . . . 19029 1 2 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 19029 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19029 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19029 1 5 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19029 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 19029 _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' 300 . mM 19029 1 pH 6.2 . pH 19029 1 pressure 1 . atm 19029 1 temperature 278 . K 19029 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19029 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19029 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19029 1 processing 19029 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 19029 _Software.ID 2 _Software.Name CARA _Software.Version 1.8.4 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 19029 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19029 2 'peak picking' 19029 2 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 19029 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Avance III, TCI probehaed' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19029 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Avance III, TCI probehaed' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19029 _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 . 500 'Avance III, TCI probehaed' . . 19029 1 2 spectrometer_2 Bruker Avance . 700 'Avance III, TCI probehaed' . . 19029 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 19029 _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 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19029 1 2 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19029 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19029 1 4 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19029 1 5 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19029 1 6 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19029 1 7 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19029 1 8 '3D H(CCCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19029 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19029 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19029 1 11 '2D NCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19029 1 12 '2D CACO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19029 1 13 '3D C(CCCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19029 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 19029 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19029 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19029 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19029 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 19029 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 19029 1 2 '2D 1H-13C HSQC aliphatic' . . . 19029 1 4 '3D HNCO' . . . 19029 1 6 '3D HNCACB' . . . 19029 1 8 '3D H(CCCO)NH' . . . 19029 1 13 '3D C(CCCO)NH' . . . 19029 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 C C 13 178.2 0.3 . 1 . . . . 1 MET C . 19029 1 2 . 1 1 1 1 MET CA C 13 56.5 0.3 . 1 . . . . 1 MET CA . 19029 1 3 . 1 1 1 1 MET CB C 13 30.4 0.3 . 1 . . . . 1 MET CB . 19029 1 4 . 1 1 1 1 MET CG C 13 35.9 0.3 . 1 . . . . 1 MET CG . 19029 1 5 . 1 1 2 2 GLY H H 1 8.74 0.02 . 1 . . . . 2 GLY H . 19029 1 6 . 1 1 2 2 GLY HA2 H 1 3.89 0.02 . 1 . . . . 2 GLY HA2 . 19029 1 7 . 1 1 2 2 GLY C C 13 174.4 0.3 . 1 . . . . 2 GLY C . 19029 1 8 . 1 1 2 2 GLY CA C 13 45.0 0.3 . 1 . . . . 2 GLY CA . 19029 1 9 . 1 1 2 2 GLY N N 15 110.1 0.3 . 1 . . . . 2 GLY N . 19029 1 10 . 1 1 3 3 LYS H H 1 8.37 0.02 . 1 . . . . 3 LYS H . 19029 1 11 . 1 1 3 3 LYS HA H 1 4.27 0.02 . 1 . . . . 3 LYS HA . 19029 1 12 . 1 1 3 3 LYS HB3 H 1 1.73 0.02 . 1 . . . . 3 LYS HB3 . 19029 1 13 . 1 1 3 3 LYS HG2 H 1 1.36 0.02 . 1 . . . . 3 LYS HG2 . 19029 1 14 . 1 1 3 3 LYS HD2 H 1 1.63 0.02 . 1 . . . . 3 LYS HD2 . 19029 1 15 . 1 1 3 3 LYS HE2 H 1 2.94 0.02 . 1 . . . . 3 LYS HE2 . 19029 1 16 . 1 1 3 3 LYS C C 13 177.1 0.3 . 1 . . . . 3 LYS C . 19029 1 17 . 1 1 3 3 LYS CA C 13 56.5 0.3 . 1 . . . . 3 LYS CA . 19029 1 18 . 1 1 3 3 LYS CB C 13 32.8 0.3 . 1 . . . . 3 LYS CB . 19029 1 19 . 1 1 3 3 LYS CG C 13 24.4 0.3 . 1 . . . . 3 LYS CG . 19029 1 20 . 1 1 3 3 LYS CD C 13 28.8 0.3 . 1 . . . . 3 LYS CD . 19029 1 21 . 1 1 3 3 LYS CE C 13 41.8 0.3 . 1 . . . . 3 LYS CE . 19029 1 22 . 1 1 3 3 LYS N N 15 119.9 0.3 . 1 . . . . 3 LYS N . 19029 1 23 . 1 1 4 4 HIS H H 1 8.87 0.02 . 1 . . . . 4 HIS H . 19029 1 24 . 1 1 4 4 HIS HA H 1 4.64 0.02 . 1 . . . . 4 HIS HA . 19029 1 25 . 1 1 4 4 HIS HB3 H 1 3.14 0.02 . 1 . . . . 4 HIS HB3 . 19029 1 26 . 1 1 4 4 HIS C C 13 174.6 0.3 . 1 . . . . 4 HIS C . 19029 1 27 . 1 1 4 4 HIS CA C 13 55.6 0.3 . 1 . . . . 4 HIS CA . 19029 1 28 . 1 1 4 4 HIS CB C 13 29.4 0.3 . 1 . . . . 4 HIS CB . 19029 1 29 . 1 1 4 4 HIS N N 15 119.9 0.3 . 1 . . . . 4 HIS N . 19029 1 30 . 1 1 5 5 HIS H H 1 8.94 0.02 . 1 . . . . 5 HIS H . 19029 1 31 . 1 1 5 5 HIS HA H 1 4.64 0.02 . 1 . . . . 5 HIS HA . 19029 1 32 . 1 1 5 5 HIS HB3 H 1 3.18 0.02 . 1 . . . . 5 HIS HB3 . 19029 1 33 . 1 1 5 5 HIS C C 13 174.7 0.3 . 1 . . . . 5 HIS C . 19029 1 34 . 1 1 5 5 HIS CA C 13 55.8 0.3 . 1 . . . . 5 HIS CA . 19029 1 35 . 1 1 5 5 HIS CB C 13 29.5 0.3 . 1 . . . . 5 HIS CB . 19029 1 36 . 1 1 5 5 HIS N N 15 121.3 0.3 . 1 . . . . 5 HIS N . 19029 1 37 . 1 1 6 6 SER H H 1 8.85 0.02 . 1 . . . . 6 SER H . 19029 1 38 . 1 1 6 6 SER HA H 1 4.45 0.02 . 1 . . . . 6 SER HA . 19029 1 39 . 1 1 6 6 SER HB2 H 1 3.80 0.02 . 1 . . . . 6 SER HB2 . 19029 1 40 . 1 1 6 6 SER C C 13 174.7 0.3 . 1 . . . . 6 SER C . 19029 1 41 . 1 1 6 6 SER CA C 13 58.3 0.3 . 1 . . . . 6 SER CA . 19029 1 42 . 1 1 6 6 SER CB C 13 63.8 0.3 . 1 . . . . 6 SER CB . 19029 1 43 . 1 1 6 6 SER N N 15 117.9 0.3 . 1 . . . . 6 SER N . 19029 1 44 . 1 1 7 7 SER H H 1 8.81 0.02 . 1 . . . . 7 SER H . 19029 1 45 . 1 1 7 7 SER HA H 1 4.45 0.02 . 1 . . . . 7 SER HA . 19029 1 46 . 1 1 7 7 SER HB2 H 1 3.79 0.02 . 1 . . . . 7 SER HB2 . 19029 1 47 . 1 1 7 7 SER C C 13 174.7 0.3 . 1 . . . . 7 SER C . 19029 1 48 . 1 1 7 7 SER CA C 13 58.5 0.3 . 1 . . . . 7 SER CA . 19029 1 49 . 1 1 7 7 SER CB C 13 63.7 0.3 . 1 . . . . 7 SER CB . 19029 1 50 . 1 1 7 7 SER N N 15 118.5 0.3 . 1 . . . . 7 SER N . 19029 1 51 . 1 1 8 8 LYS H H 1 8.53 0.02 . 1 . . . . 8 LYS H . 19029 1 52 . 1 1 8 8 LYS C C 13 176.7 0.3 . 1 . . . . 8 LYS C . 19029 1 53 . 1 1 8 8 LYS CA C 13 56.3 0.3 . 1 . . . . 8 LYS CA . 19029 1 54 . 1 1 8 8 LYS CB C 13 33.0 0.3 . 1 . . . . 8 LYS CB . 19029 1 55 . 1 1 8 8 LYS N N 15 123.0 0.3 . 1 . . . . 8 LYS N . 19029 1 56 . 1 1 9 9 LYS HA H 1 4.26 0.02 . 1 . . . . 9 LYS HA . 19029 1 57 . 1 1 9 9 LYS HB3 H 1 1.73 0.02 . 1 . . . . 9 LYS HB3 . 19029 1 58 . 1 1 9 9 LYS HG2 H 1 1.45 0.02 . 1 . . . . 9 LYS HG2 . 19029 1 59 . 1 1 9 9 LYS HD2 H 1 1.64 0.02 . 1 . . . . 9 LYS HD2 . 19029 1 60 . 1 1 9 9 LYS HE2 H 1 2.94 0.02 . 1 . . . . 9 LYS HE2 . 19029 1 61 . 1 1 9 9 LYS C C 13 176.4 0.3 . 1 . . . . 9 LYS C . 19029 1 62 . 1 1 9 9 LYS CA C 13 56.4 0.3 . 1 . . . . 9 LYS CA . 19029 1 63 . 1 1 9 9 LYS CB C 13 33.0 0.3 . 1 . . . . 9 LYS CB . 19029 1 64 . 1 1 9 9 LYS CG C 13 24.4 0.3 . 1 . . . . 9 LYS CG . 19029 1 65 . 1 1 9 9 LYS CD C 13 28.7 0.3 . 1 . . . . 9 LYS CD . 19029 1 66 . 1 1 9 9 LYS CE C 13 41.8 0.3 . 1 . . . . 9 LYS CE . 19029 1 67 . 1 1 10 10 HIS H H 1 8.76 0.02 . 1 . . . . 10 HIS H . 19029 1 68 . 1 1 10 10 HIS HA H 1 4.64 0.02 . 1 . . . . 10 HIS HA . 19029 1 69 . 1 1 10 10 HIS HB3 H 1 3.14 0.02 . 1 . . . . 10 HIS HB3 . 19029 1 70 . 1 1 10 10 HIS C C 13 174.6 0.3 . 1 . . . . 10 HIS C . 19029 1 71 . 1 1 10 10 HIS CA C 13 55.6 0.3 . 1 . . . . 10 HIS CA . 19029 1 72 . 1 1 10 10 HIS CB C 13 29.2 0.3 . 1 . . . . 10 HIS CB . 19029 1 73 . 1 1 10 10 HIS N N 15 120.1 0.3 . 1 . . . . 10 HIS N . 19029 1 74 . 1 1 11 11 GLU H H 1 8.68 0.02 . 1 . . . . 11 GLU H . 19029 1 75 . 1 1 11 11 GLU HA H 1 4.26 0.02 . 1 . . . . 11 GLU HA . 19029 1 76 . 1 1 11 11 GLU HB2 H 1 2.02 0.02 . 2 . . . . 11 GLU HB2 . 19029 1 77 . 1 1 11 11 GLU HB3 H 1 1.83 0.02 . 2 . . . . 11 GLU HB3 . 19029 1 78 . 1 1 11 11 GLU HG2 H 1 2.39 0.02 . 2 . . . . 11 GLU HG2 . 19029 1 79 . 1 1 11 11 GLU HG3 H 1 2.20 0.02 . 2 . . . . 11 GLU HG3 . 19029 1 80 . 1 1 11 11 GLU C C 13 176.8 0.3 . 1 . . . . 11 GLU C . 19029 1 81 . 1 1 11 11 GLU CA C 13 56.4 0.3 . 1 . . . . 11 GLU CA . 19029 1 82 . 1 1 11 11 GLU CB C 13 30.4 0.3 . 1 . . . . 11 GLU CB . 19029 1 83 . 1 1 11 11 GLU CG C 13 35.9 0.3 . 1 . . . . 11 GLU CG . 19029 1 84 . 1 1 11 11 GLU N N 15 122.5 0.3 . 1 . . . . 11 GLU N . 19029 1 85 . 1 1 12 12 GLY H H 1 8.67 0.02 . 1 . . . . 12 GLY H . 19029 1 86 . 1 1 12 12 GLY HA2 H 1 3.89 0.02 . 1 . . . . 12 GLY HA2 . 19029 1 87 . 1 1 12 12 GLY C C 13 173.9 0.3 . 1 . . . . 12 GLY C . 19029 1 88 . 1 1 12 12 GLY CA C 13 45.2 0.3 . 1 . . . . 12 GLY CA . 19029 1 89 . 1 1 12 12 GLY N N 15 109.7 0.3 . 1 . . . . 12 GLY N . 19029 1 90 . 1 1 13 13 ASN H H 1 8.59 0.02 . 1 . . . . 13 ASN H . 19029 1 91 . 1 1 13 13 ASN HA H 1 4.73 0.02 . 1 . . . . 13 ASN HA . 19029 1 92 . 1 1 13 13 ASN HB2 H 1 2.86 0.02 . 1 . . . . 13 ASN HB2 . 19029 1 93 . 1 1 13 13 ASN C C 13 175.3 0.3 . 1 . . . . 13 ASN C . 19029 1 94 . 1 1 13 13 ASN CA C 13 53.0 0.3 . 1 . . . . 13 ASN CA . 19029 1 95 . 1 1 13 13 ASN CB C 13 39.0 0.3 . 1 . . . . 13 ASN CB . 19029 1 96 . 1 1 13 13 ASN N N 15 118.2 0.3 . 1 . . . . 13 ASN N . 19029 1 97 . 1 1 14 14 ASP H H 1 8.65 0.02 . 1 . . . . 14 ASP H . 19029 1 98 . 1 1 14 14 ASP HA H 1 4.55 0.02 . 1 . . . . 14 ASP HA . 19029 1 99 . 1 1 14 14 ASP HB2 H 1 2.67 0.02 . 1 . . . . 14 ASP HB2 . 19029 1 100 . 1 1 14 14 ASP C C 13 177.0 0.3 . 1 . . . . 14 ASP C . 19029 1 101 . 1 1 14 14 ASP CA C 13 54.5 0.3 . 1 . . . . 14 ASP CA . 19029 1 102 . 1 1 14 14 ASP CB C 13 40.9 0.3 . 1 . . . . 14 ASP CB . 19029 1 103 . 1 1 14 14 ASP N N 15 120.3 0.3 . 1 . . . . 14 ASP N . 19029 1 104 . 1 1 15 15 GLY H H 1 8.59 0.02 . 1 . . . . 15 GLY H . 19029 1 105 . 1 1 15 15 GLY HA2 H 1 3.89 0.02 . 1 . . . . 15 GLY HA2 . 19029 1 106 . 1 1 15 15 GLY C C 13 174.8 0.3 . 1 . . . . 15 GLY C . 19029 1 107 . 1 1 15 15 GLY CA C 13 45.5 0.3 . 1 . . . . 15 GLY CA . 19029 1 108 . 1 1 15 15 GLY N N 15 108.7 0.3 . 1 . . . . 15 GLY N . 19029 1 109 . 1 1 16 16 GLU H H 1 8.44 0.02 . 1 . . . . 16 GLU H . 19029 1 110 . 1 1 16 16 GLU HA H 1 4.09 0.02 . 1 . . . . 16 GLU HA . 19029 1 111 . 1 1 16 16 GLU HB2 H 1 2.11 0.02 . 2 . . . . 16 GLU HB2 . 19029 1 112 . 1 1 16 16 GLU HB3 H 1 1.93 0.02 . 2 . . . . 16 GLU HB3 . 19029 1 113 . 1 1 16 16 GLU HG2 H 1 2.39 0.02 . 1 . . . . 16 GLU HG2 . 19029 1 114 . 1 1 16 16 GLU C C 13 177.5 0.3 . 1 . . . . 16 GLU C . 19029 1 115 . 1 1 16 16 GLU CA C 13 57.0 0.3 . 1 . . . . 16 GLU CA . 19029 1 116 . 1 1 16 16 GLU CB C 13 30.0 0.3 . 1 . . . . 16 GLU CB . 19029 1 117 . 1 1 16 16 GLU CG C 13 35.9 0.3 . 1 . . . . 16 GLU CG . 19029 1 118 . 1 1 16 16 GLU N N 15 120.0 0.3 . 1 . . . . 16 GLU N . 19029 1 119 . 1 1 17 17 GLY H H 1 8.64 0.02 . 1 . . . . 17 GLY H . 19029 1 120 . 1 1 17 17 GLY HA2 H 1 3.89 0.02 . 1 . . . . 17 GLY HA2 . 19029 1 121 . 1 1 17 17 GLY C C 13 174.7 0.3 . 1 . . . . 17 GLY C . 19029 1 122 . 1 1 17 17 GLY CA C 13 45.5 0.3 . 1 . . . . 17 GLY CA . 19029 1 123 . 1 1 17 17 GLY N N 15 109.1 0.3 . 1 . . . . 17 GLY N . 19029 1 124 . 1 1 18 18 GLU H H 1 8.39 0.02 . 1 . . . . 18 GLU H . 19029 1 125 . 1 1 18 18 GLU HA H 1 4.08 0.02 . 1 . . . . 18 GLU HA . 19029 1 126 . 1 1 18 18 GLU HB2 H 1 2.12 0.02 . 1 . . . . 18 GLU HB2 . 19029 1 127 . 1 1 18 18 GLU HG2 H 1 2.39 0.02 . 1 . . . . 18 GLU HG2 . 19029 1 128 . 1 1 18 18 GLU C C 13 177.1 0.3 . 1 . . . . 18 GLU C . 19029 1 129 . 1 1 18 18 GLU CA C 13 56.9 0.3 . 1 . . . . 18 GLU CA . 19029 1 130 . 1 1 18 18 GLU CB C 13 30.0 0.3 . 1 . . . . 18 GLU CB . 19029 1 131 . 1 1 18 18 GLU CG C 13 35.9 0.3 . 1 . . . . 18 GLU CG . 19029 1 132 . 1 1 18 18 GLU N N 15 120.3 0.3 . 1 . . . . 18 GLU N . 19029 1 133 . 1 1 19 19 LYS H H 1 8.46 0.02 . 1 . . . . 19 LYS H . 19029 1 134 . 1 1 19 19 LYS HA H 1 4.17 0.02 . 1 . . . . 19 LYS HA . 19029 1 135 . 1 1 19 19 LYS HB3 H 1 1.92 0.02 . 1 . . . . 19 LYS HB3 . 19029 1 136 . 1 1 19 19 LYS HG2 H 1 1.37 0.02 . 1 . . . . 19 LYS HG2 . 19029 1 137 . 1 1 19 19 LYS HD2 H 1 1.73 0.02 . 1 . . . . 19 LYS HD2 . 19029 1 138 . 1 1 19 19 LYS HE2 H 1 2.94 0.02 . 1 . . . . 19 LYS HE2 . 19029 1 139 . 1 1 19 19 LYS C C 13 176.8 0.3 . 1 . . . . 19 LYS C . 19029 1 140 . 1 1 19 19 LYS CA C 13 56.6 0.3 . 1 . . . . 19 LYS CA . 19029 1 141 . 1 1 19 19 LYS CB C 13 32.9 0.3 . 1 . . . . 19 LYS CB . 19029 1 142 . 1 1 19 19 LYS CG C 13 24.6 0.3 . 1 . . . . 19 LYS CG . 19029 1 143 . 1 1 19 19 LYS CD C 13 28.7 0.3 . 1 . . . . 19 LYS CD . 19029 1 144 . 1 1 19 19 LYS CE C 13 41.8 0.3 . 1 . . . . 19 LYS CE . 19029 1 145 . 1 1 19 19 LYS N N 15 122.0 0.3 . 1 . . . . 19 LYS N . 19029 1 146 . 1 1 20 20 LYS H H 1 8.28 0.02 . 1 . . . . 20 LYS H . 19029 1 147 . 1 1 20 20 LYS HA H 1 4.28 0.02 . 1 . . . . 20 LYS HA . 19029 1 148 . 1 1 20 20 LYS HB3 H 1 1.82 0.02 . 1 . . . . 20 LYS HB3 . 19029 1 149 . 1 1 20 20 LYS HG2 H 1 1.44 0.02 . 1 . . . . 20 LYS HG2 . 19029 1 150 . 1 1 20 20 LYS HD2 H 1 1.64 0.02 . 1 . . . . 20 LYS HD2 . 19029 1 151 . 1 1 20 20 LYS HE2 H 1 2.96 0.02 . 1 . . . . 20 LYS HE2 . 19029 1 152 . 1 1 20 20 LYS C C 13 177.2 0.3 . 1 . . . . 20 LYS C . 19029 1 153 . 1 1 20 20 LYS CA C 13 57.1 0.3 . 1 . . . . 20 LYS CA . 19029 1 154 . 1 1 20 20 LYS CB C 13 32.7 0.3 . 1 . . . . 20 LYS CB . 19029 1 155 . 1 1 20 20 LYS CG C 13 24.6 0.3 . 1 . . . . 20 LYS CG . 19029 1 156 . 1 1 20 20 LYS CD C 13 28.7 0.3 . 1 . . . . 20 LYS CD . 19029 1 157 . 1 1 20 20 LYS CE C 13 41.8 0.3 . 1 . . . . 20 LYS CE . 19029 1 158 . 1 1 20 20 LYS N N 15 122.4 0.3 . 1 . . . . 20 LYS N . 19029 1 159 . 1 1 21 21 LYS H H 1 8.27 0.02 . 1 . . . . 21 LYS H . 19029 1 160 . 1 1 21 21 LYS HA H 1 4.35 0.02 . 1 . . . . 21 LYS HA . 19029 1 161 . 1 1 21 21 LYS HB3 H 1 1.92 0.02 . 1 . . . . 21 LYS HB3 . 19029 1 162 . 1 1 21 21 LYS HG2 H 1 1.44 0.02 . 1 . . . . 21 LYS HG2 . 19029 1 163 . 1 1 21 21 LYS HD2 H 1 1.74 0.02 . 1 . . . . 21 LYS HD2 . 19029 1 164 . 1 1 21 21 LYS HE2 H 1 2.98 0.02 . 1 . . . . 21 LYS HE2 . 19029 1 165 . 1 1 21 21 LYS C C 13 176.8 0.3 . 1 . . . . 21 LYS C . 19029 1 166 . 1 1 21 21 LYS CA C 13 56.7 0.3 . 1 . . . . 21 LYS CA . 19029 1 167 . 1 1 21 21 LYS CB C 13 32.7 0.3 . 1 . . . . 21 LYS CB . 19029 1 168 . 1 1 21 21 LYS CG C 13 24.4 0.3 . 1 . . . . 21 LYS CG . 19029 1 169 . 1 1 21 21 LYS CD C 13 28.7 0.3 . 1 . . . . 21 LYS CD . 19029 1 170 . 1 1 21 21 LYS CE C 13 41.8 0.3 . 1 . . . . 21 LYS CE . 19029 1 171 . 1 1 21 21 LYS N N 15 121.4 0.3 . 1 . . . . 21 LYS N . 19029 1 172 . 1 1 22 22 LYS H H 1 8.41 0.02 . 1 . . . . 22 LYS H . 19029 1 173 . 1 1 22 22 LYS HA H 1 4.27 0.02 . 1 . . . . 22 LYS HA . 19029 1 174 . 1 1 22 22 LYS HB3 H 1 1.83 0.02 . 1 . . . . 22 LYS HB3 . 19029 1 175 . 1 1 22 22 LYS HG2 H 1 1.44 0.02 . 1 . . . . 22 LYS HG2 . 19029 1 176 . 1 1 22 22 LYS HD2 H 1 1.68 0.02 . 1 . . . . 22 LYS HD2 . 19029 1 177 . 1 1 22 22 LYS HE2 H 1 2.95 0.02 . 1 . . . . 22 LYS HE2 . 19029 1 178 . 1 1 22 22 LYS C C 13 177.0 0.3 . 1 . . . . 22 LYS C . 19029 1 179 . 1 1 22 22 LYS CA C 13 56.6 0.3 . 1 . . . . 22 LYS CA . 19029 1 180 . 1 1 22 22 LYS CB C 13 32.9 0.3 . 1 . . . . 22 LYS CB . 19029 1 181 . 1 1 22 22 LYS CG C 13 24.4 0.3 . 1 . . . . 22 LYS CG . 19029 1 182 . 1 1 22 22 LYS CD C 13 28.7 0.3 . 1 . . . . 22 LYS CD . 19029 1 183 . 1 1 22 22 LYS CE C 13 41.6 0.3 . 1 . . . . 22 LYS CE . 19029 1 184 . 1 1 22 22 LYS N N 15 122.0 0.3 . 1 . . . . 22 LYS N . 19029 1 185 . 1 1 23 23 SER H H 1 8.55 0.02 . 1 . . . . 23 SER H . 19029 1 186 . 1 1 23 23 SER HA H 1 4.36 0.02 . 1 . . . . 23 SER HA . 19029 1 187 . 1 1 23 23 SER HB2 H 1 3.80 0.02 . 1 . . . . 23 SER HB2 . 19029 1 188 . 1 1 23 23 SER C C 13 175.0 0.3 . 1 . . . . 23 SER C . 19029 1 189 . 1 1 23 23 SER CA C 13 58.4 0.3 . 1 . . . . 23 SER CA . 19029 1 190 . 1 1 23 23 SER CB C 13 63.8 0.3 . 1 . . . . 23 SER CB . 19029 1 191 . 1 1 23 23 SER N N 15 117.3 0.3 . 1 . . . . 23 SER N . 19029 1 192 . 1 1 24 24 LYS H H 1 8.62 0.02 . 1 . . . . 24 LYS H . 19029 1 193 . 1 1 24 24 LYS HA H 1 4.26 0.02 . 1 . . . . 24 LYS HA . 19029 1 194 . 1 1 24 24 LYS HB3 H 1 1.82 0.02 . 1 . . . . 24 LYS HB3 . 19029 1 195 . 1 1 24 24 LYS HG2 H 1 1.37 0.02 . 1 . . . . 24 LYS HG2 . 19029 1 196 . 1 1 24 24 LYS HD2 H 1 1.64 0.02 . 1 . . . . 24 LYS HD2 . 19029 1 197 . 1 1 24 24 LYS HE2 H 1 2.97 0.02 . 1 . . . . 24 LYS HE2 . 19029 1 198 . 1 1 24 24 LYS C C 13 176.6 0.3 . 1 . . . . 24 LYS C . 19029 1 199 . 1 1 24 24 LYS CA C 13 56.4 0.3 . 1 . . . . 24 LYS CA . 19029 1 200 . 1 1 24 24 LYS CB C 13 33.1 0.3 . 1 . . . . 24 LYS CB . 19029 1 201 . 1 1 24 24 LYS CG C 13 24.3 0.3 . 1 . . . . 24 LYS CG . 19029 1 202 . 1 1 24 24 LYS CD C 13 28.7 0.3 . 1 . . . . 24 LYS CD . 19029 1 203 . 1 1 24 24 LYS CE C 13 41.8 0.3 . 1 . . . . 24 LYS CE . 19029 1 204 . 1 1 24 24 LYS N N 15 123.5 0.3 . 1 . . . . 24 LYS N . 19029 1 205 . 1 1 25 25 LYS H H 1 8.51 0.02 . 1 . . . . 25 LYS H . 19029 1 206 . 1 1 25 25 LYS HA H 1 4.26 0.02 . 1 . . . . 25 LYS HA . 19029 1 207 . 1 1 25 25 LYS HB3 H 1 1.75 0.02 . 1 . . . . 25 LYS HB3 . 19029 1 208 . 1 1 25 25 LYS HG2 H 1 1.46 0.02 . 1 . . . . 25 LYS HG2 . 19029 1 209 . 1 1 25 25 LYS HD2 H 1 1.67 0.02 . 1 . . . . 25 LYS HD2 . 19029 1 210 . 1 1 25 25 LYS HE2 H 1 2.95 0.02 . 1 . . . . 25 LYS HE2 . 19029 1 211 . 1 1 25 25 LYS C C 13 176.7 0.3 . 1 . . . . 25 LYS C . 19029 1 212 . 1 1 25 25 LYS CA C 13 56.4 0.3 . 1 . . . . 25 LYS CA . 19029 1 213 . 1 1 25 25 LYS CB C 13 32.9 0.3 . 1 . . . . 25 LYS CB . 19029 1 214 . 1 1 25 25 LYS N N 15 122.4 0.3 . 1 . . . . 25 LYS N . 19029 1 215 . 1 1 26 26 HIS H H 1 8.69 0.02 . 1 . . . . 26 HIS H . 19029 1 216 . 1 1 26 26 HIS HA H 1 4.55 0.02 . 1 . . . . 26 HIS HA . 19029 1 217 . 1 1 26 26 HIS HB3 H 1 3.14 0.02 . 1 . . . . 26 HIS HB3 . 19029 1 218 . 1 1 26 26 HIS C C 13 174.7 0.3 . 1 . . . . 26 HIS C . 19029 1 219 . 1 1 26 26 HIS CA C 13 55.9 0.3 . 1 . . . . 26 HIS CA . 19029 1 220 . 1 1 26 26 HIS CB C 13 29.5 0.3 . 1 . . . . 26 HIS CB . 19029 1 221 . 1 1 26 26 HIS N N 15 120.5 0.3 . 1 . . . . 26 HIS N . 19029 1 222 . 1 1 27 27 LYS H H 1 8.61 0.02 . 1 . . . . 27 LYS H . 19029 1 223 . 1 1 27 27 LYS HA H 1 4.36 0.02 . 1 . . . . 27 LYS HA . 19029 1 224 . 1 1 27 27 LYS HB3 H 1 1.82 0.02 . 1 . . . . 27 LYS HB3 . 19029 1 225 . 1 1 27 27 LYS HG2 H 1 1.36 0.02 . 1 . . . . 27 LYS HG2 . 19029 1 226 . 1 1 27 27 LYS HD2 H 1 1.64 0.02 . 1 . . . . 27 LYS HD2 . 19029 1 227 . 1 1 27 27 LYS HE2 H 1 2.96 0.02 . 1 . . . . 27 LYS HE2 . 19029 1 228 . 1 1 27 27 LYS C C 13 176.5 0.3 . 1 . . . . 27 LYS C . 19029 1 229 . 1 1 27 27 LYS CA C 13 56.1 0.3 . 1 . . . . 27 LYS CA . 19029 1 230 . 1 1 27 27 LYS CB C 13 33.0 0.3 . 1 . . . . 27 LYS CB . 19029 1 231 . 1 1 27 27 LYS CG C 13 24.3 0.3 . 1 . . . . 27 LYS CG . 19029 1 232 . 1 1 27 27 LYS CD C 13 28.7 0.3 . 1 . . . . 27 LYS CD . 19029 1 233 . 1 1 27 27 LYS CE C 13 41.8 0.3 . 1 . . . . 27 LYS CE . 19029 1 234 . 1 1 27 27 LYS N N 15 123.4 0.3 . 1 . . . . 27 LYS N . 19029 1 235 . 1 1 28 28 ASP H H 1 8.64 0.02 . 1 . . . . 28 ASP H . 19029 1 236 . 1 1 28 28 ASP HA H 1 4.73 0.02 . 1 . . . . 28 ASP HA . 19029 1 237 . 1 1 28 28 ASP HB2 H 1 2.58 0.02 . 1 . . . . 28 ASP HB2 . 19029 1 238 . 1 1 28 28 ASP C C 13 176.5 0.3 . 1 . . . . 28 ASP C . 19029 1 239 . 1 1 28 28 ASP CA C 13 54.7 0.3 . 1 . . . . 28 ASP CA . 19029 1 240 . 1 1 28 28 ASP CB C 13 41.0 0.3 . 1 . . . . 28 ASP CB . 19029 1 241 . 1 1 28 28 ASP N N 15 121.4 0.3 . 1 . . . . 28 ASP N . 19029 1 242 . 1 1 29 29 HIS H H 1 8.69 0.02 . 1 . . . . 29 HIS H . 19029 1 243 . 1 1 29 29 HIS HA H 1 4.64 0.02 . 1 . . . . 29 HIS HA . 19029 1 244 . 1 1 29 29 HIS HB2 H 1 3.26 0.02 . 2 . . . . 29 HIS HB2 . 19029 1 245 . 1 1 29 29 HIS HB3 H 1 3.17 0.02 . 2 . . . . 29 HIS HB3 . 19029 1 246 . 1 1 29 29 HIS C C 13 175.0 0.3 . 1 . . . . 29 HIS C . 19029 1 247 . 1 1 29 29 HIS CA C 13 55.9 0.3 . 1 . . . . 29 HIS CA . 19029 1 248 . 1 1 29 29 HIS CB C 13 29.0 0.3 . 1 . . . . 29 HIS CB . 19029 1 249 . 1 1 29 29 HIS N N 15 118.7 0.3 . 1 . . . . 29 HIS N . 19029 1 250 . 1 1 30 30 ASP H H 1 8.63 0.02 . 1 . . . . 30 ASP H . 19029 1 251 . 1 1 30 30 ASP HA H 1 4.45 0.02 . 1 . . . . 30 ASP HA . 19029 1 252 . 1 1 30 30 ASP HB2 H 1 2.77 0.02 . 1 . . . . 30 ASP HB2 . 19029 1 253 . 1 1 30 30 ASP C C 13 176.6 0.3 . 1 . . . . 30 ASP C . 19029 1 254 . 1 1 30 30 ASP CA C 13 54.9 0.3 . 1 . . . . 30 ASP CA . 19029 1 255 . 1 1 30 30 ASP CB C 13 41.0 0.3 . 1 . . . . 30 ASP CB . 19029 1 256 . 1 1 30 30 ASP N N 15 121.2 0.3 . 1 . . . . 30 ASP N . 19029 1 257 . 1 1 31 31 GLY H H 1 8.60 0.02 . 1 . . . . 31 GLY H . 19029 1 258 . 1 1 31 31 GLY HA2 H 1 3.89 0.02 . 1 . . . . 31 GLY HA2 . 19029 1 259 . 1 1 31 31 GLY C C 13 174.7 0.3 . 1 . . . . 31 GLY C . 19029 1 260 . 1 1 31 31 GLY CA C 13 45.6 0.3 . 1 . . . . 31 GLY CA . 19029 1 261 . 1 1 31 31 GLY N N 15 109.1 0.3 . 1 . . . . 31 GLY N . 19029 1 262 . 1 1 32 32 GLU H H 1 8.28 0.02 . 1 . . . . 32 GLU H . 19029 1 263 . 1 1 32 32 GLU HA H 1 4.07 0.02 . 1 . . . . 32 GLU HA . 19029 1 264 . 1 1 32 32 GLU HB2 H 1 1.92 0.02 . 1 . . . . 32 GLU HB2 . 19029 1 265 . 1 1 32 32 GLU HG2 H 1 2.19 0.02 . 1 . . . . 32 GLU HG2 . 19029 1 266 . 1 1 32 32 GLU C C 13 177.0 0.3 . 1 . . . . 32 GLU C . 19029 1 267 . 1 1 32 32 GLU CA C 13 56.6 0.3 . 1 . . . . 32 GLU CA . 19029 1 268 . 1 1 32 32 GLU CB C 13 30.1 0.3 . 1 . . . . 32 GLU CB . 19029 1 269 . 1 1 32 32 GLU CG C 13 35.8 0.3 . 1 . . . . 32 GLU CG . 19029 1 270 . 1 1 32 32 GLU N N 15 120.0 0.3 . 1 . . . . 32 GLU N . 19029 1 271 . 1 1 33 33 LYS H H 1 8.41 0.02 . 1 . . . . 33 LYS H . 19029 1 272 . 1 1 33 33 LYS HA H 1 4.36 0.02 . 1 . . . . 33 LYS HA . 19029 1 273 . 1 1 33 33 LYS HB3 H 1 1.77 0.02 . 1 . . . . 33 LYS HB3 . 19029 1 274 . 1 1 33 33 LYS HG2 H 1 1.45 0.02 . 1 . . . . 33 LYS HG2 . 19029 1 275 . 1 1 33 33 LYS HD2 H 1 1.74 0.02 . 1 . . . . 33 LYS HD2 . 19029 1 276 . 1 1 33 33 LYS HE2 H 1 2.98 0.02 . 1 . . . . 33 LYS HE2 . 19029 1 277 . 1 1 33 33 LYS C C 13 177.2 0.3 . 1 . . . . 33 LYS C . 19029 1 278 . 1 1 33 33 LYS CA C 13 56.9 0.3 . 1 . . . . 33 LYS CA . 19029 1 279 . 1 1 33 33 LYS CB C 13 32.6 0.3 . 1 . . . . 33 LYS CB . 19029 1 280 . 1 1 33 33 LYS CG C 13 24.3 0.3 . 1 . . . . 33 LYS CG . 19029 1 281 . 1 1 33 33 LYS CD C 13 28.7 0.3 . 1 . . . . 33 LYS CD . 19029 1 282 . 1 1 33 33 LYS CE C 13 41.8 0.3 . 1 . . . . 33 LYS CE . 19029 1 283 . 1 1 33 33 LYS N N 15 121.4 0.3 . 1 . . . . 33 LYS N . 19029 1 284 . 1 1 34 34 LYS H H 1 8.40 0.02 . 1 . . . . 34 LYS H . 19029 1 285 . 1 1 34 34 LYS HA H 1 4.26 0.02 . 1 . . . . 34 LYS HA . 19029 1 286 . 1 1 34 34 LYS HB3 H 1 1.92 0.02 . 1 . . . . 34 LYS HB3 . 19029 1 287 . 1 1 34 34 LYS HG2 H 1 1.41 0.02 . 1 . . . . 34 LYS HG2 . 19029 1 288 . 1 1 34 34 LYS HD2 H 1 1.68 0.02 . 1 . . . . 34 LYS HD2 . 19029 1 289 . 1 1 34 34 LYS HE2 H 1 2.98 0.02 . 1 . . . . 34 LYS HE2 . 19029 1 290 . 1 1 34 34 LYS C C 13 176.9 0.3 . 1 . . . . 34 LYS C . 19029 1 291 . 1 1 34 34 LYS CA C 13 56.6 0.3 . 1 . . . . 34 LYS CA . 19029 1 292 . 1 1 34 34 LYS CB C 13 32.9 0.3 . 1 . . . . 34 LYS CB . 19029 1 293 . 1 1 34 34 LYS CG C 13 24.3 0.3 . 1 . . . . 34 LYS CG . 19029 1 294 . 1 1 34 34 LYS CD C 13 28.7 0.3 . 1 . . . . 34 LYS CD . 19029 1 295 . 1 1 34 34 LYS CE C 13 41.8 0.3 . 1 . . . . 34 LYS CE . 19029 1 296 . 1 1 34 34 LYS N N 15 122.2 0.3 . 1 . . . . 34 LYS N . 19029 1 297 . 1 1 35 35 LYS H H 1 8.47 0.02 . 1 . . . . 35 LYS H . 19029 1 298 . 1 1 35 35 LYS HA H 1 4.36 0.02 . 1 . . . . 35 LYS HA . 19029 1 299 . 1 1 35 35 LYS HB3 H 1 1.83 0.02 . 1 . . . . 35 LYS HB3 . 19029 1 300 . 1 1 35 35 LYS HG2 H 1 1.44 0.02 . 1 . . . . 35 LYS HG2 . 19029 1 301 . 1 1 35 35 LYS HD2 H 1 1.68 0.02 . 1 . . . . 35 LYS HD2 . 19029 1 302 . 1 1 35 35 LYS HE2 H 1 2.97 0.02 . 1 . . . . 35 LYS HE2 . 19029 1 303 . 1 1 35 35 LYS C C 13 176.8 0.3 . 1 . . . . 35 LYS C . 19029 1 304 . 1 1 35 35 LYS CA C 13 56.5 0.3 . 1 . . . . 35 LYS CA . 19029 1 305 . 1 1 35 35 LYS CB C 13 33.0 0.3 . 1 . . . . 35 LYS CB . 19029 1 306 . 1 1 35 35 LYS CG C 13 24.3 0.3 . 1 . . . . 35 LYS CG . 19029 1 307 . 1 1 35 35 LYS CD C 13 28.7 0.3 . 1 . . . . 35 LYS CD . 19029 1 308 . 1 1 35 35 LYS CE C 13 41.8 0.3 . 1 . . . . 35 LYS CE . 19029 1 309 . 1 1 35 35 LYS N N 15 122.1 0.3 . 1 . . . . 35 LYS N . 19029 1 310 . 1 1 36 36 SER H H 1 8.55 0.02 . 1 . . . . 36 SER H . 19029 1 311 . 1 1 36 36 SER HA H 1 4.54 0.02 . 1 . . . . 36 SER HA . 19029 1 312 . 1 1 36 36 SER HB2 H 1 4.38 0.02 . 1 . . . . 36 SER HB2 . 19029 1 313 . 1 1 36 36 SER C C 13 175.0 0.3 . 1 . . . . 36 SER C . 19029 1 314 . 1 1 36 36 SER CA C 13 58.4 0.3 . 1 . . . . 36 SER CA . 19029 1 315 . 1 1 36 36 SER CB C 13 63.9 0.3 . 1 . . . . 36 SER CB . 19029 1 316 . 1 1 36 36 SER N N 15 117.3 0.3 . 1 . . . . 36 SER N . 19029 1 317 . 1 1 37 37 LYS H H 1 8.67 0.02 . 1 . . . . 37 LYS H . 19029 1 318 . 1 1 37 37 LYS CA C 13 56.3 0.3 . 1 . . . . 37 LYS CA . 19029 1 319 . 1 1 37 37 LYS CB C 13 33.0 0.3 . 1 . . . . 37 LYS CB . 19029 1 320 . 1 1 37 37 LYS N N 15 123.5 0.3 . 1 . . . . 37 LYS N . 19029 1 321 . 1 1 38 38 LYS HA H 1 4.27 0.02 . 1 . . . . 38 LYS HA . 19029 1 322 . 1 1 38 38 LYS HB3 H 1 1.74 0.02 . 1 . . . . 38 LYS HB3 . 19029 1 323 . 1 1 38 38 LYS HG2 H 1 1.45 0.02 . 1 . . . . 38 LYS HG2 . 19029 1 324 . 1 1 38 38 LYS HD2 H 1 1.67 0.02 . 1 . . . . 38 LYS HD2 . 19029 1 325 . 1 1 38 38 LYS HE2 H 1 2.94 0.02 . 1 . . . . 38 LYS HE2 . 19029 1 326 . 1 1 38 38 LYS C C 13 176.5 0.3 . 1 . . . . 38 LYS C . 19029 1 327 . 1 1 38 38 LYS CA C 13 56.5 0.3 . 1 . . . . 38 LYS CA . 19029 1 328 . 1 1 38 38 LYS CB C 13 33.0 0.3 . 1 . . . . 38 LYS CB . 19029 1 329 . 1 1 38 38 LYS CG C 13 24.3 0.3 . 1 . . . . 38 LYS CG . 19029 1 330 . 1 1 38 38 LYS CD C 13 28.7 0.3 . 1 . . . . 38 LYS CD . 19029 1 331 . 1 1 38 38 LYS CE C 13 41.8 0.3 . 1 . . . . 38 LYS CE . 19029 1 332 . 1 1 39 39 HIS H H 1 8.68 0.02 . 1 . . . . 39 HIS H . 19029 1 333 . 1 1 39 39 HIS HA H 1 4.54 0.02 . 1 . . . . 39 HIS HA . 19029 1 334 . 1 1 39 39 HIS HB3 H 1 3.14 0.02 . 1 . . . . 39 HIS HB3 . 19029 1 335 . 1 1 39 39 HIS C C 13 174.7 0.3 . 1 . . . . 39 HIS C . 19029 1 336 . 1 1 39 39 HIS CA C 13 55.7 0.3 . 1 . . . . 39 HIS CA . 19029 1 337 . 1 1 39 39 HIS CB C 13 29.5 0.3 . 1 . . . . 39 HIS CB . 19029 1 338 . 1 1 39 39 HIS N N 15 120.4 0.3 . 1 . . . . 39 HIS N . 19029 1 339 . 1 1 40 40 LYS H H 1 8.68 0.02 . 1 . . . . 40 LYS H . 19029 1 340 . 1 1 40 40 LYS HA H 1 4.36 0.02 . 1 . . . . 40 LYS HA . 19029 1 341 . 1 1 40 40 LYS HB3 H 1 1.83 0.02 . 1 . . . . 40 LYS HB3 . 19029 1 342 . 1 1 40 40 LYS HG2 H 1 1.45 0.02 . 1 . . . . 40 LYS HG2 . 19029 1 343 . 1 1 40 40 LYS HD2 H 1 1.64 0.02 . 1 . . . . 40 LYS HD2 . 19029 1 344 . 1 1 40 40 LYS HE2 H 1 2.95 0.02 . 1 . . . . 40 LYS HE2 . 19029 1 345 . 1 1 40 40 LYS C C 13 175.9 0.3 . 1 . . . . 40 LYS C . 19029 1 346 . 1 1 40 40 LYS CA C 13 56.3 0.3 . 1 . . . . 40 LYS CA . 19029 1 347 . 1 1 40 40 LYS CB C 13 33.0 0.3 . 1 . . . . 40 LYS CB . 19029 1 348 . 1 1 40 40 LYS CG C 13 24.3 0.3 . 1 . . . . 40 LYS CG . 19029 1 349 . 1 1 40 40 LYS CD C 13 28.7 0.3 . 1 . . . . 40 LYS CD . 19029 1 350 . 1 1 40 40 LYS CE C 13 41.8 0.3 . 1 . . . . 40 LYS CE . 19029 1 351 . 1 1 40 40 LYS N N 15 123.5 0.3 . 1 . . . . 40 LYS N . 19029 1 352 . 1 1 41 41 ASP H H 1 8.70 0.02 . 1 . . . . 41 ASP H . 19029 1 353 . 1 1 41 41 ASP HA H 1 4.72 0.02 . 1 . . . . 41 ASP HA . 19029 1 354 . 1 1 41 41 ASP HB2 H 1 2.76 0.02 . 2 . . . . 41 ASP HB2 . 19029 1 355 . 1 1 41 41 ASP HB3 H 1 2.58 0.02 . 2 . . . . 41 ASP HB3 . 19029 1 356 . 1 1 41 41 ASP C C 13 176.4 0.3 . 1 . . . . 41 ASP C . 19029 1 357 . 1 1 41 41 ASP CA C 13 54.9 0.3 . 1 . . . . 41 ASP CA . 19029 1 358 . 1 1 41 41 ASP CB C 13 41.0 0.3 . 1 . . . . 41 ASP CB . 19029 1 359 . 1 1 41 41 ASP N N 15 121.5 0.3 . 1 . . . . 41 ASP N . 19029 1 360 . 1 1 42 42 ASN H H 1 8.56 0.02 . 1 . . . . 42 ASN H . 19029 1 361 . 1 1 42 42 ASN HA H 1 4.66 0.02 . 1 . . . . 42 ASN HA . 19029 1 362 . 1 1 42 42 ASN HB2 H 1 2.76 0.02 . 1 . . . . 42 ASN HB2 . 19029 1 363 . 1 1 42 42 ASN C C 13 175.5 0.3 . 1 . . . . 42 ASN C . 19029 1 364 . 1 1 42 42 ASN CA C 13 53.5 0.3 . 1 . . . . 42 ASN CA . 19029 1 365 . 1 1 42 42 ASN CB C 13 38.7 0.3 . 1 . . . . 42 ASN CB . 19029 1 366 . 1 1 42 42 ASN N N 15 117.8 0.3 . 1 . . . . 42 ASN N . 19029 1 367 . 1 1 43 43 GLU H H 1 8.46 0.02 . 1 . . . . 43 GLU H . 19029 1 368 . 1 1 43 43 GLU HA H 1 4.17 0.02 . 1 . . . . 43 GLU HA . 19029 1 369 . 1 1 43 43 GLU HB2 H 1 2.20 0.02 . 2 . . . . 43 GLU HB2 . 19029 1 370 . 1 1 43 43 GLU HB3 H 1 2.01 0.02 . 2 . . . . 43 GLU HB3 . 19029 1 371 . 1 1 43 43 GLU HG2 H 1 2.39 0.02 . 1 . . . . 43 GLU HG2 . 19029 1 372 . 1 1 43 43 GLU C C 13 176.6 0.3 . 1 . . . . 43 GLU C . 19029 1 373 . 1 1 43 43 GLU CA C 13 57.1 0.3 . 1 . . . . 43 GLU CA . 19029 1 374 . 1 1 43 43 GLU CB C 13 30.0 0.3 . 1 . . . . 43 GLU CB . 19029 1 375 . 1 1 43 43 GLU CG C 13 36.1 0.3 . 1 . . . . 43 GLU CG . 19029 1 376 . 1 1 43 43 GLU N N 15 120.4 0.3 . 1 . . . . 43 GLU N . 19029 1 377 . 1 1 44 44 ASP H H 1 8.53 0.02 . 1 . . . . 44 ASP H . 19029 1 378 . 1 1 44 44 ASP HA H 1 4.73 0.02 . 1 . . . . 44 ASP HA . 19029 1 379 . 1 1 44 44 ASP HB2 H 1 2.69 0.02 . 1 . . . . 44 ASP HB2 . 19029 1 380 . 1 1 44 44 ASP C C 13 176.6 0.3 . 1 . . . . 44 ASP C . 19029 1 381 . 1 1 44 44 ASP CA C 13 54.6 0.3 . 1 . . . . 44 ASP CA . 19029 1 382 . 1 1 44 44 ASP CB C 13 40.9 0.3 . 1 . . . . 44 ASP CB . 19029 1 383 . 1 1 44 44 ASP N N 15 120.7 0.3 . 1 . . . . 44 ASP N . 19029 1 384 . 1 1 45 45 ALA H H 1 8.41 0.02 . 1 . . . . 45 ALA H . 19029 1 385 . 1 1 45 45 ALA HA H 1 4.17 0.02 . 1 . . . . 45 ALA HA . 19029 1 386 . 1 1 45 45 ALA HB1 H 1 1.36 0.02 . 1 . . . . 45 ALA HB . 19029 1 387 . 1 1 45 45 ALA HB2 H 1 1.36 0.02 . 1 . . . . 45 ALA HB . 19029 1 388 . 1 1 45 45 ALA HB3 H 1 1.36 0.02 . 1 . . . . 45 ALA HB . 19029 1 389 . 1 1 45 45 ALA C C 13 178.9 0.3 . 1 . . . . 45 ALA C . 19029 1 390 . 1 1 45 45 ALA CA C 13 53.5 0.3 . 1 . . . . 45 ALA CA . 19029 1 391 . 1 1 45 45 ALA CB C 13 18.9 0.3 . 1 . . . . 45 ALA CB . 19029 1 392 . 1 1 45 45 ALA N N 15 123.6 0.3 . 1 . . . . 45 ALA N . 19029 1 393 . 1 1 46 46 GLU H H 1 8.49 0.02 . 1 . . . . 46 GLU H . 19029 1 394 . 1 1 46 46 GLU HA H 1 4.18 0.02 . 1 . . . . 46 GLU HA . 19029 1 395 . 1 1 46 46 GLU HB2 H 1 2.02 0.02 . 1 . . . . 46 GLU HB2 . 19029 1 396 . 1 1 46 46 GLU HG2 H 1 2.20 0.02 . 1 . . . . 46 GLU HG2 . 19029 1 397 . 1 1 46 46 GLU C C 13 177.5 0.3 . 1 . . . . 46 GLU C . 19029 1 398 . 1 1 46 46 GLU CA C 13 57.4 0.3 . 1 . . . . 46 GLU CA . 19029 1 399 . 1 1 46 46 GLU CB C 13 29.6 0.3 . 1 . . . . 46 GLU CB . 19029 1 400 . 1 1 46 46 GLU CG C 13 36.2 0.3 . 1 . . . . 46 GLU CG . 19029 1 401 . 1 1 46 46 GLU N N 15 118.3 0.3 . 1 . . . . 46 GLU N . 19029 1 402 . 1 1 47 47 SER H H 1 8.31 0.02 . 1 . . . . 47 SER H . 19029 1 403 . 1 1 47 47 SER HA H 1 4.36 0.02 . 1 . . . . 47 SER HA . 19029 1 404 . 1 1 47 47 SER HB2 H 1 3.90 0.02 . 1 . . . . 47 SER HB2 . 19029 1 405 . 1 1 47 47 SER C C 13 175.4 0.3 . 1 . . . . 47 SER C . 19029 1 406 . 1 1 47 47 SER CA C 13 59.2 0.3 . 1 . . . . 47 SER CA . 19029 1 407 . 1 1 47 47 SER CB C 13 63.4 0.3 . 1 . . . . 47 SER CB . 19029 1 408 . 1 1 47 47 SER N N 15 116.1 0.3 . 1 . . . . 47 SER N . 19029 1 409 . 1 1 48 48 VAL H H 1 8.33 0.02 . 1 . . . . 48 VAL H . 19029 1 410 . 1 1 48 48 VAL HA H 1 3.95 0.02 . 1 . . . . 48 VAL HA . 19029 1 411 . 1 1 48 48 VAL HB H 1 1.92 0.02 . 1 . . . . 48 VAL HB . 19029 1 412 . 1 1 48 48 VAL HG21 H 1 0.89 0.02 . 1 . . . . 48 VAL HG2 . 19029 1 413 . 1 1 48 48 VAL HG22 H 1 0.89 0.02 . 1 . . . . 48 VAL HG2 . 19029 1 414 . 1 1 48 48 VAL HG23 H 1 0.89 0.02 . 1 . . . . 48 VAL HG2 . 19029 1 415 . 1 1 48 48 VAL C C 13 177.0 0.3 . 1 . . . . 48 VAL C . 19029 1 416 . 1 1 48 48 VAL CA C 13 56.9 0.3 . 1 . . . . 48 VAL CA . 19029 1 417 . 1 1 48 48 VAL CB C 13 32.7 0.3 . 1 . . . . 48 VAL CB . 19029 1 418 . 1 1 48 48 VAL CG2 C 13 21.2 0.3 . 1 . . . . 48 VAL CG2 . 19029 1 419 . 1 1 48 48 VAL N N 15 122.8 0.3 . 1 . . . . 48 VAL N . 19029 1 420 . 1 1 49 49 LYS H H 1 8.27 0.02 . 1 . . . . 49 LYS H . 19029 1 421 . 1 1 49 49 LYS HA H 1 4.27 0.02 . 1 . . . . 49 LYS HA . 19029 1 422 . 1 1 49 49 LYS HB3 H 1 1.87 0.02 . 1 . . . . 49 LYS HB3 . 19029 1 423 . 1 1 49 49 LYS HG2 H 1 1.44 0.02 . 1 . . . . 49 LYS HG2 . 19029 1 424 . 1 1 49 49 LYS HD2 H 1 1.64 0.02 . 1 . . . . 49 LYS HD2 . 19029 1 425 . 1 1 49 49 LYS HE2 H 1 2.94 0.02 . 1 . . . . 49 LYS HE2 . 19029 1 426 . 1 1 49 49 LYS C C 13 177.3 0.3 . 1 . . . . 49 LYS C . 19029 1 427 . 1 1 49 49 LYS CA C 13 57.3 0.3 . 1 . . . . 49 LYS CA . 19029 1 428 . 1 1 49 49 LYS CB C 13 32.7 0.3 . 1 . . . . 49 LYS CB . 19029 1 429 . 1 1 49 49 LYS CG C 13 24.7 0.3 . 1 . . . . 49 LYS CG . 19029 1 430 . 1 1 49 49 LYS CD C 13 29.1 0.3 . 1 . . . . 49 LYS CD . 19029 1 431 . 1 1 49 49 LYS CE C 13 41.8 0.3 . 1 . . . . 49 LYS CE . 19029 1 432 . 1 1 49 49 LYS N N 15 122.7 0.3 . 1 . . . . 49 LYS N . 19029 1 433 . 1 1 50 50 SER H H 1 8.34 0.02 . 1 . . . . 50 SER H . 19029 1 434 . 1 1 50 50 SER HA H 1 4.35 0.02 . 1 . . . . 50 SER HA . 19029 1 435 . 1 1 50 50 SER HB2 H 1 3.89 0.02 . 1 . . . . 50 SER HB2 . 19029 1 436 . 1 1 50 50 SER C C 13 175.2 0.3 . 1 . . . . 50 SER C . 19029 1 437 . 1 1 50 50 SER CA C 13 59.2 0.3 . 1 . . . . 50 SER CA . 19029 1 438 . 1 1 50 50 SER CB C 13 63.5 0.3 . 1 . . . . 50 SER CB . 19029 1 439 . 1 1 50 50 SER N N 15 115.5 0.3 . 1 . . . . 50 SER N . 19029 1 440 . 1 1 51 51 LYS H H 1 8.11 0.02 . 1 . . . . 51 LYS H . 19029 1 441 . 1 1 51 51 LYS C C 13 177.2 0.3 . 1 . . . . 51 LYS C . 19029 1 442 . 1 1 51 51 LYS CA C 13 59.4 0.3 . 1 . . . . 51 LYS CA . 19029 1 443 . 1 1 51 51 LYS CB C 13 32.2 0.3 . 1 . . . . 51 LYS CB . 19029 1 444 . 1 1 51 51 LYS N N 15 121.1 0.3 . 1 . . . . 51 LYS N . 19029 1 445 . 1 1 54 54 GLU HA H 1 4.18 0.02 . 1 . . . . 54 GLU HA . 19029 1 446 . 1 1 54 54 GLU HB2 H 1 1.83 0.02 . 1 . . . . 54 GLU HB2 . 19029 1 447 . 1 1 54 54 GLU HG2 H 1 2.01 0.02 . 1 . . . . 54 GLU HG2 . 19029 1 448 . 1 1 54 54 GLU C C 13 176.1 0.3 . 1 . . . . 54 GLU C . 19029 1 449 . 1 1 54 54 GLU CA C 13 56.2 0.3 . 1 . . . . 54 GLU CA . 19029 1 450 . 1 1 54 54 GLU CB C 13 30.4 0.3 . 1 . . . . 54 GLU CB . 19029 1 451 . 1 1 54 54 GLU CG C 13 35.9 0.3 . 1 . . . . 54 GLU CG . 19029 1 452 . 1 1 55 55 HIS H H 1 8.61 0.02 . 1 . . . . 55 HIS H . 19029 1 453 . 1 1 55 55 HIS HA H 1 4.62 0.02 . 1 . . . . 55 HIS HA . 19029 1 454 . 1 1 55 55 HIS HB3 H 1 3.04 0.02 . 1 . . . . 55 HIS HB3 . 19029 1 455 . 1 1 55 55 HIS C C 13 174.3 0.3 . 1 . . . . 55 HIS C . 19029 1 456 . 1 1 55 55 HIS CA C 13 55.5 0.3 . 1 . . . . 55 HIS CA . 19029 1 457 . 1 1 55 55 HIS CB C 13 29.5 0.3 . 1 . . . . 55 HIS CB . 19029 1 458 . 1 1 55 55 HIS N N 15 119.4 0.3 . 1 . . . . 55 HIS N . 19029 1 459 . 1 1 56 56 HIS H H 1 9.04 0.02 . 1 . . . . 56 HIS H . 19029 1 460 . 1 1 56 56 HIS HA H 1 4.62 0.02 . 1 . . . . 56 HIS HA . 19029 1 461 . 1 1 56 56 HIS HB3 H 1 3.11 0.02 . 1 . . . . 56 HIS HB3 . 19029 1 462 . 1 1 56 56 HIS C C 13 174.5 0.3 . 1 . . . . 56 HIS C . 19029 1 463 . 1 1 56 56 HIS CA C 13 55.6 0.3 . 1 . . . . 56 HIS CA . 19029 1 464 . 1 1 56 56 HIS CB C 13 29.3 0.3 . 1 . . . . 56 HIS CB . 19029 1 465 . 1 1 56 56 HIS N N 15 120.6 0.3 . 1 . . . . 56 HIS N . 19029 1 466 . 1 1 57 57 HIS H H 1 8.94 0.02 . 1 . . . . 57 HIS H . 19029 1 467 . 1 1 57 57 HIS HA H 1 4.60 0.02 . 1 . . . . 57 HIS HA . 19029 1 468 . 1 1 57 57 HIS HB3 H 1 3.08 0.02 . 1 . . . . 57 HIS HB3 . 19029 1 469 . 1 1 57 57 HIS C C 13 174.2 0.3 . 1 . . . . 57 HIS C . 19029 1 470 . 1 1 57 57 HIS CA C 13 55.7 0.3 . 1 . . . . 57 HIS CA . 19029 1 471 . 1 1 57 57 HIS CB C 13 29.3 0.3 . 1 . . . . 57 HIS CB . 19029 1 472 . 1 1 57 57 HIS N N 15 120.4 0.3 . 1 . . . . 57 HIS N . 19029 1 473 . 1 1 58 58 HIS H H 1 8.82 0.02 . 1 . . . . 58 HIS H . 19029 1 474 . 1 1 58 58 HIS HA H 1 4.61 0.02 . 1 . . . . 58 HIS HA . 19029 1 475 . 1 1 58 58 HIS HB3 H 1 3.11 0.02 . 1 . . . . 58 HIS HB3 . 19029 1 476 . 1 1 58 58 HIS C C 13 174.4 0.3 . 1 . . . . 58 HIS C . 19029 1 477 . 1 1 58 58 HIS CA C 13 55.5 0.3 . 1 . . . . 58 HIS CA . 19029 1 478 . 1 1 58 58 HIS CB C 13 29.4 0.3 . 1 . . . . 58 HIS CB . 19029 1 479 . 1 1 58 58 HIS N N 15 120.2 0.3 . 1 . . . . 58 HIS N . 19029 1 480 . 1 1 59 59 HIS H H 1 8.94 0.02 . 1 . . . . 59 HIS H . 19029 1 481 . 1 1 59 59 HIS C C 13 174.2 0.3 . 1 . . . . 59 HIS C . 19029 1 482 . 1 1 59 59 HIS CA C 13 55.7 0.3 . 1 . . . . 59 HIS CA . 19029 1 483 . 1 1 59 59 HIS CB C 13 29.3 0.3 . 1 . . . . 59 HIS CB . 19029 1 484 . 1 1 59 59 HIS N N 15 120.3 0.3 . 1 . . . . 59 HIS N . 19029 1 485 . 1 1 60 60 HIS H H 1 8.54 0.02 . 1 . . . . 60 HIS H . 19029 1 486 . 1 1 60 60 HIS C C 13 179.1 0.3 . 1 . . . . 60 HIS C . 19029 1 487 . 1 1 60 60 HIS CA C 13 57.2 0.3 . 1 . . . . 60 HIS CA . 19029 1 488 . 1 1 60 60 HIS CB C 13 29.7 0.3 . 1 . . . . 60 HIS CB . 19029 1 489 . 1 1 60 60 HIS N N 15 125.0 0.3 . 1 . . . . 60 HIS N . 19029 1 stop_ save_