data_27986 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27986 _Entry.Title ; Mouse CCL2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-07-24 _Entry.Accession_date 2019-07-24 _Entry.Last_release_date 2019-07-24 _Entry.Original_release_date 2019-07-24 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Mouse CCL2 backbone resonance assignment' _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 Nidhi Joshi . . . . 27986 2 Dinesh Kumar . . . . 27986 3 'Krishna Mohan' Poluri . . . . 27986 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Indian Institute of Technology Roorkee, Roorkee, India' . 27986 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27986 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 140 27986 '15N chemical shifts' 70 27986 '1H chemical shifts' 136 27986 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 . . 2020-09-28 . original BMRB . 27986 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID NCBI BC145869.1 'Mus musculus chemokine (C-C motif) ligand 2' 27986 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27986 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32289428 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Dissecting the differential structural and dynamics features of CCL2 chemokine orthologs ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Biol. Macromol.' _Citation.Journal_name_full 'International journal of biological macromolecules' _Citation.Journal_volume 156 _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1879-0003 _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 239 _Citation.Page_last 251 _Citation.Year 2020 _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 Nidhi Joshi N. . . . 27986 1 2 Nupur Nagar N. . . . 27986 1 3 Khushboo Gulati K. . . . 27986 1 4 Krishnakant Gangele K. . . . 27986 1 5 Amit Mishra A. . . . 27986 1 6 Dinesh Kumar D. . . . 27986 1 7 'Krishna Mohan' Poluri K. M. . . 27986 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID chemokines 27986 1 'functional divergence' 27986 1 glycosylation 27986 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27986 _Assembly.ID 1 _Assembly.Name 'Mouse CCL2' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 CCL2 1 $CCL2 A . yes native no no . . . 27986 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 36 36 SG . . . . . . . . . . . . 27986 1 2 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 52 52 SG . . . . . . . . . . . . 27986 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CCL2 _Entity.Sf_category entity _Entity.Sf_framecode CCL2 _Entity.Entry_ID 27986 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CCL2 _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 ; QPDAVNAPLTCCYSFTSKMI PMSRLESYKRITSSRCPKEA VVFVTKLKREVCADPKKEWV QTYIKNLDRNQMRSEP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 76 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 . yes NCBI BC145869.1 . 'Mus musculus chemokine (C-C motif) ligand 2' . . . . . . . . . . . . . . 27986 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; CCL2 is a member of CC chemokine family and recognized as a crucial chemotactic factor for monocyte/ microglia recruitment and migration towards the site of infection. ; 27986 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 . GLN . 27986 1 2 . PRO . 27986 1 3 . ASP . 27986 1 4 . ALA . 27986 1 5 . VAL . 27986 1 6 . ASN . 27986 1 7 . ALA . 27986 1 8 . PRO . 27986 1 9 . LEU . 27986 1 10 . THR . 27986 1 11 . CYS . 27986 1 12 . CYS . 27986 1 13 . TYR . 27986 1 14 . SER . 27986 1 15 . PHE . 27986 1 16 . THR . 27986 1 17 . SER . 27986 1 18 . LYS . 27986 1 19 . MET . 27986 1 20 . ILE . 27986 1 21 . PRO . 27986 1 22 . MET . 27986 1 23 . SER . 27986 1 24 . ARG . 27986 1 25 . LEU . 27986 1 26 . GLU . 27986 1 27 . SER . 27986 1 28 . TYR . 27986 1 29 . LYS . 27986 1 30 . ARG . 27986 1 31 . ILE . 27986 1 32 . THR . 27986 1 33 . SER . 27986 1 34 . SER . 27986 1 35 . ARG . 27986 1 36 . CYS . 27986 1 37 . PRO . 27986 1 38 . LYS . 27986 1 39 . GLU . 27986 1 40 . ALA . 27986 1 41 . VAL . 27986 1 42 . VAL . 27986 1 43 . PHE . 27986 1 44 . VAL . 27986 1 45 . THR . 27986 1 46 . LYS . 27986 1 47 . LEU . 27986 1 48 . LYS . 27986 1 49 . ARG . 27986 1 50 . GLU . 27986 1 51 . VAL . 27986 1 52 . CYS . 27986 1 53 . ALA . 27986 1 54 . ASP . 27986 1 55 . PRO . 27986 1 56 . LYS . 27986 1 57 . LYS . 27986 1 58 . GLU . 27986 1 59 . TRP . 27986 1 60 . VAL . 27986 1 61 . GLN . 27986 1 62 . THR . 27986 1 63 . TYR . 27986 1 64 . ILE . 27986 1 65 . LYS . 27986 1 66 . ASN . 27986 1 67 . LEU . 27986 1 68 . ASP . 27986 1 69 . ARG . 27986 1 70 . ASN . 27986 1 71 . GLN . 27986 1 72 . MET . 27986 1 73 . ARG . 27986 1 74 . SER . 27986 1 75 . GLU . 27986 1 76 . PRO . 27986 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 . GLN 1 1 27986 1 . PRO 2 2 27986 1 . ASP 3 3 27986 1 . ALA 4 4 27986 1 . VAL 5 5 27986 1 . ASN 6 6 27986 1 . ALA 7 7 27986 1 . PRO 8 8 27986 1 . LEU 9 9 27986 1 . THR 10 10 27986 1 . CYS 11 11 27986 1 . CYS 12 12 27986 1 . TYR 13 13 27986 1 . SER 14 14 27986 1 . PHE 15 15 27986 1 . THR 16 16 27986 1 . SER 17 17 27986 1 . LYS 18 18 27986 1 . MET 19 19 27986 1 . ILE 20 20 27986 1 . PRO 21 21 27986 1 . MET 22 22 27986 1 . SER 23 23 27986 1 . ARG 24 24 27986 1 . LEU 25 25 27986 1 . GLU 26 26 27986 1 . SER 27 27 27986 1 . TYR 28 28 27986 1 . LYS 29 29 27986 1 . ARG 30 30 27986 1 . ILE 31 31 27986 1 . THR 32 32 27986 1 . SER 33 33 27986 1 . SER 34 34 27986 1 . ARG 35 35 27986 1 . CYS 36 36 27986 1 . PRO 37 37 27986 1 . LYS 38 38 27986 1 . GLU 39 39 27986 1 . ALA 40 40 27986 1 . VAL 41 41 27986 1 . VAL 42 42 27986 1 . PHE 43 43 27986 1 . VAL 44 44 27986 1 . THR 45 45 27986 1 . LYS 46 46 27986 1 . LEU 47 47 27986 1 . LYS 48 48 27986 1 . ARG 49 49 27986 1 . GLU 50 50 27986 1 . VAL 51 51 27986 1 . CYS 52 52 27986 1 . ALA 53 53 27986 1 . ASP 54 54 27986 1 . PRO 55 55 27986 1 . LYS 56 56 27986 1 . LYS 57 57 27986 1 . GLU 58 58 27986 1 . TRP 59 59 27986 1 . VAL 60 60 27986 1 . GLN 61 61 27986 1 . THR 62 62 27986 1 . TYR 63 63 27986 1 . ILE 64 64 27986 1 . LYS 65 65 27986 1 . ASN 66 66 27986 1 . LEU 67 67 27986 1 . ASP 68 68 27986 1 . ARG 69 69 27986 1 . ASN 70 70 27986 1 . GLN 71 71 27986 1 . MET 72 72 27986 1 . ARG 73 73 27986 1 . SER 74 74 27986 1 . GLU 75 75 27986 1 . PRO 76 76 27986 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 27986 _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 $CCL2 . 10090 organism . 'Mus musculus' Mouse . . Eukaryota Metazoa Mus musculus . . . . . . . . . . . CCL2 . 27986 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 27986 _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 $CCL2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3' . . . . . pET . . . 27986 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27986 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Mouse CCL2 in 50mM sodium phosphate buffer at pH 6.0.' _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 CCL2 '[U-99% 13C; U-99% 15N]' . . 1 $CCL2 . . 1.0 . . mM . . . . 27986 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 27986 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27986 1 4 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27986 1 5 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27986 1 6 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 27986 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 27986 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details 'The protein is stable in described buffer condition and it is useful to get very good resolved NMR spectra.' 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' 50 . mM 27986 1 pH 6.0 . pH 27986 1 pressure 1 . atm 27986 1 temperature 298 . K 27986 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27986 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version 1.9.1 _Software.DOI . _Software.Details ; CARA (Computer Aided Resonance Assignment) is a freely available software (developed in Professor Kurt Wuthrich's group) for the analysis of NMR spectra and is particularly suited for protein resonance assignment. ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' 'Freely Available' http://www.cara.nmr-software.org/download/CARA_1.9.1.7_win32.gz 27986 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27986 1 . 'data analysis' 27986 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27986 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equipped with TXI cryo probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27986 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 'Equipped with TXI cryo probe' . . 27986 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 27986 _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 . . . . . . . . . . . . . . . . 27986 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27986 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27986 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27986 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 27986 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 na indirect 0.25144953 . . . . . 27986 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27986 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 27986 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 27986 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.3 _Assigned_chem_shift_list.Chem_shift_15N_err 0.3 _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 ; PANAV Probabilistic Approach to NMR Assignment and Validation (Online Application tool) ; _Assigned_chem_shift_list.Details ; Detected reference offsets CO: 0.00ppm CA: 0.38ppm CB: 0.73ppm N: 0.60ppm Number of assignments: 311 Number of deviant assignments: 0 Number of suspicious assignments after ref-calibration when necessary: 5 N6 HA: 3.728 I20 H: 5.694 K48 CB: 28.01 V60 H: 5.513 N66 HA: 3.716 ; _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' . . . 27986 1 2 '3D CBCA(CO)NH' . . . 27986 1 3 '3D HNCA' . . . 27986 1 4 '3D HNCACB' . . . 27986 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 GLN H H 1 8.113 0.02 . 1 . . . . . 1 GLN H . 27986 1 2 . 1 . 1 1 1 GLN HA H 1 4.188 0.02 . 1 . . . . . 1 GLN HA . 27986 1 3 . 1 . 1 1 1 GLN CA C 13 55.897 0.3 . 1 . . . . . 1 GLN CA . 27986 1 4 . 1 . 1 1 1 GLN CB C 13 30.576 0.3 . 1 . . . . . 1 GLN CB . 27986 1 5 . 1 . 1 1 1 GLN N N 15 119.236 0.3 . 1 . . . . . 1 GLN N . 27986 1 6 . 1 . 1 3 3 ASP H H 1 8.411 0.02 . 1 . . . . . 3 ASP H . 27986 1 7 . 1 . 1 3 3 ASP HA H 1 4.424 0.02 . 1 . . . . . 3 ASP HA . 27986 1 8 . 1 . 1 3 3 ASP HB2 H 1 2.548 0.02 . 1 . . . . . 3 ASP HB2 . 27986 1 9 . 1 . 1 3 3 ASP CA C 13 53.99 0.3 . 1 . . . . . 3 ASP CA . 27986 1 10 . 1 . 1 3 3 ASP CB C 13 40.457 0.3 . 1 . . . . . 3 ASP CB . 27986 1 11 . 1 . 1 3 3 ASP N N 15 120.101 0.3 . 1 . . . . . 3 ASP N . 27986 1 12 . 1 . 1 4 4 ALA H H 1 8.238 0.02 . 1 . . . . . 4 ALA H . 27986 1 13 . 1 . 1 4 4 ALA HA H 1 4.275 0.02 . 1 . . . . . 4 ALA HA . 27986 1 14 . 1 . 1 4 4 ALA HB1 H 1 1.33 0.02 . 1 . . . . . 4 ALA HB . 27986 1 15 . 1 . 1 4 4 ALA HB2 H 1 1.33 0.02 . 1 . . . . . 4 ALA HB . 27986 1 16 . 1 . 1 4 4 ALA HB3 H 1 1.33 0.02 . 1 . . . . . 4 ALA HB . 27986 1 17 . 1 . 1 4 4 ALA CA C 13 52.285 0.3 . 1 . . . . . 4 ALA CA . 27986 1 18 . 1 . 1 4 4 ALA CB C 13 18.593 0.3 . 1 . . . . . 4 ALA CB . 27986 1 19 . 1 . 1 4 4 ALA N N 15 124.595 0.3 . 1 . . . . . 4 ALA N . 27986 1 20 . 1 . 1 5 5 VAL H H 1 8.003 0.02 . 1 . . . . . 5 VAL H . 27986 1 21 . 1 . 1 5 5 VAL HA H 1 4.2 0.02 . 1 . . . . . 5 VAL HA . 27986 1 22 . 1 . 1 5 5 VAL HB H 1 2.312 0.02 . 1 . . . . . 5 VAL HB . 27986 1 23 . 1 . 1 5 5 VAL CA C 13 63.514 0.3 . 1 . . . . . 5 VAL CA . 27986 1 24 . 1 . 1 5 5 VAL CB C 13 31.446 0.3 . 1 . . . . . 5 VAL CB . 27986 1 25 . 1 . 1 5 5 VAL N N 15 118.525 0.3 . 1 . . . . . 5 VAL N . 27986 1 26 . 1 . 1 6 6 ASN H H 1 8.317 0.02 . 1 . . . . . 6 ASN H . 27986 1 27 . 1 . 1 6 6 ASN HA H 1 3.728 0.02 . 1 . . . . . 6 ASN HA . 27986 1 28 . 1 . 1 6 6 ASN CA C 13 52.652 0.3 . 1 . . . . . 6 ASN CA . 27986 1 29 . 1 . 1 6 6 ASN CB C 13 37.782 0.3 . 1 . . . . . 6 ASN CB . 27986 1 30 . 1 . 1 6 6 ASN N N 15 116.791 0.3 . 1 . . . . . 6 ASN N . 27986 1 31 . 1 . 1 7 7 ALA H H 1 7.527 0.02 . 1 . . . . . 7 ALA H . 27986 1 32 . 1 . 1 7 7 ALA HA H 1 4.25 0.02 . 1 . . . . . 7 ALA HA . 27986 1 33 . 1 . 1 7 7 ALA HB1 H 1 1.417 0.02 . 1 . . . . . 7 ALA HB . 27986 1 34 . 1 . 1 7 7 ALA HB2 H 1 1.417 0.02 . 1 . . . . . 7 ALA HB . 27986 1 35 . 1 . 1 7 7 ALA HB3 H 1 1.417 0.02 . 1 . . . . . 7 ALA HB . 27986 1 36 . 1 . 1 7 7 ALA CA C 13 49.823 0.3 . 1 . . . . . 7 ALA CA . 27986 1 37 . 1 . 1 7 7 ALA CB C 13 17.899 0.3 . 1 . . . . . 7 ALA CB . 27986 1 38 . 1 . 1 7 7 ALA N N 15 122.696 0.3 . 1 . . . . . 7 ALA N . 27986 1 39 . 1 . 1 9 9 LEU H H 1 8.857 0.02 . 1 . . . . . 9 LEU H . 27986 1 40 . 1 . 1 9 9 LEU HA H 1 4.424 0.02 . 1 . . . . . 9 LEU HA . 27986 1 41 . 1 . 1 9 9 LEU HB2 H 1 2.175 0.02 . 1 . . . . . 9 LEU HB2 . 27986 1 42 . 1 . 1 9 9 LEU HB3 H 1 2.175 0.02 . 1 . . . . . 9 LEU HB3 . 27986 1 43 . 1 . 1 9 9 LEU CA C 13 53.455 0.3 . 1 . . . . . 9 LEU CA . 27986 1 44 . 1 . 1 9 9 LEU CB C 13 45.091 0.3 . 1 . . . . . 9 LEU CB . 27986 1 45 . 1 . 1 9 9 LEU N N 15 123.707 0.3 . 1 . . . . . 9 LEU N . 27986 1 46 . 1 . 1 10 10 THR H H 1 8.877 0.02 . 1 . . . . . 10 THR H . 27986 1 47 . 1 . 1 10 10 THR HG1 H 1 5.492 0.02 . 1 . . . . . 10 THR HG1 . 27986 1 48 . 1 . 1 10 10 THR CA C 13 62.271 0.3 . 1 . . . . . 10 THR CA . 27986 1 49 . 1 . 1 10 10 THR CB C 13 68.918 0.3 . 1 . . . . . 10 THR CB . 27986 1 50 . 1 . 1 10 10 THR N N 15 128.023 0.3 . 1 . . . . . 10 THR N . 27986 1 51 . 1 . 1 11 11 CYS H H 1 8.34 0.02 . 1 . . . . . 11 CYS H . 27986 1 52 . 1 . 1 11 11 CYS HA H 1 4.498 0.02 . 1 . . . . . 11 CYS HA . 27986 1 53 . 1 . 1 11 11 CYS HB2 H 1 2.585 0.02 . 1 . . . . . 11 CYS HB2 . 27986 1 54 . 1 . 1 11 11 CYS HB3 H 1 2.585 0.02 . 1 . . . . . 11 CYS HB3 . 27986 1 55 . 1 . 1 11 11 CYS CA C 13 51.628 0.3 . 1 . . . . . 11 CYS CA . 27986 1 56 . 1 . 1 11 11 CYS CB C 13 40.767 0.3 . 1 . . . . . 11 CYS CB . 27986 1 57 . 1 . 1 11 11 CYS N N 15 119.882 0.3 . 1 . . . . . 11 CYS N . 27986 1 58 . 1 . 1 12 12 CYS H H 1 7.846 0.02 . 1 . . . . . 12 CYS H . 27986 1 59 . 1 . 1 12 12 CYS CA C 13 55.632 0.3 . 1 . . . . . 12 CYS CA . 27986 1 60 . 1 . 1 12 12 CYS CB C 13 43.75 0.3 . 1 . . . . . 12 CYS CB . 27986 1 61 . 1 . 1 12 12 CYS N N 15 116.911 0.3 . 1 . . . . . 12 CYS N . 27986 1 62 . 1 . 1 13 13 TYR H H 1 9.412 0.02 . 1 . . . . . 13 TYR H . 27986 1 63 . 1 . 1 13 13 TYR CA C 13 58.566 0.3 . 1 . . . . . 13 TYR CA . 27986 1 64 . 1 . 1 13 13 TYR CB C 13 38.504 0.3 . 1 . . . . . 13 TYR CB . 27986 1 65 . 1 . 1 13 13 TYR N N 15 122.619 0.3 . 1 . . . . . 13 TYR N . 27986 1 66 . 1 . 1 14 14 SER H H 1 7.431 0.02 . 1 . . . . . 14 SER H . 27986 1 67 . 1 . 1 14 14 SER HA H 1 4.088 0.02 . 1 . . . . . 14 SER HA . 27986 1 68 . 1 . 1 14 14 SER CA C 13 56.489 0.3 . 1 . . . . . 14 SER CA . 27986 1 69 . 1 . 1 14 14 SER CB C 13 63.946 0.3 . 1 . . . . . 14 SER CB . 27986 1 70 . 1 . 1 14 14 SER N N 15 113.916 0.3 . 1 . . . . . 14 SER N . 27986 1 71 . 1 . 1 15 15 PHE H H 1 8.142 0.02 . 1 . . . . . 15 PHE H . 27986 1 72 . 1 . 1 15 15 PHE CA C 13 53.712 0.3 . 1 . . . . . 15 PHE CA . 27986 1 73 . 1 . 1 15 15 PHE CB C 13 41.948 0.3 . 1 . . . . . 15 PHE CB . 27986 1 74 . 1 . 1 15 15 PHE N N 15 116.24 0.3 . 1 . . . . . 15 PHE N . 27986 1 75 . 1 . 1 16 16 THR H H 1 8.634 0.02 . 1 . . . . . 16 THR H . 27986 1 76 . 1 . 1 16 16 THR HG21 H 1 1.914 0.02 . 1 . . . . . 16 THR HG2 . 27986 1 77 . 1 . 1 16 16 THR HG22 H 1 1.914 0.02 . 1 . . . . . 16 THR HG2 . 27986 1 78 . 1 . 1 16 16 THR HG23 H 1 1.914 0.02 . 1 . . . . . 16 THR HG2 . 27986 1 79 . 1 . 1 16 16 THR CA C 13 61.986 0.3 . 1 . . . . . 16 THR CA . 27986 1 80 . 1 . 1 16 16 THR CB C 13 68.98 0.3 . 1 . . . . . 16 THR CB . 27986 1 81 . 1 . 1 16 16 THR N N 15 115.835 0.3 . 1 . . . . . 16 THR N . 27986 1 82 . 1 . 1 17 17 SER H H 1 8.911 0.02 . 1 . . . . . 17 SER H . 27986 1 83 . 1 . 1 17 17 SER CA C 13 58.724 0.3 . 1 . . . . . 17 SER CA . 27986 1 84 . 1 . 1 17 17 SER CB C 13 63.565 0.3 . 1 . . . . . 17 SER CB . 27986 1 85 . 1 . 1 17 17 SER N N 15 122.901 0.3 . 1 . . . . . 17 SER N . 27986 1 86 . 1 . 1 18 18 LYS H H 1 7.953 0.02 . 1 . . . . . 18 LYS H . 27986 1 87 . 1 . 1 18 18 LYS HA H 1 4.25 0.02 . 1 . . . . . 18 LYS HA . 27986 1 88 . 1 . 1 18 18 LYS CA C 13 54.312 0.3 . 1 . . . . . 18 LYS CA . 27986 1 89 . 1 . 1 18 18 LYS CB C 13 33.651 0.3 . 1 . . . . . 18 LYS CB . 27986 1 90 . 1 . 1 18 18 LYS N N 15 122.973 0.3 . 1 . . . . . 18 LYS N . 27986 1 91 . 1 . 1 19 19 MET H H 1 7.933 0.02 . 1 . . . . . 19 MET H . 27986 1 92 . 1 . 1 19 19 MET CA C 13 54.895 0.3 . 1 . . . . . 19 MET CA . 27986 1 93 . 1 . 1 19 19 MET CB C 13 31.63 0.3 . 1 . . . . . 19 MET CB . 27986 1 94 . 1 . 1 19 19 MET N N 15 120.878 0.3 . 1 . . . . . 19 MET N . 27986 1 95 . 1 . 1 20 20 ILE H H 1 5.694 0.02 . 1 . . . . . 20 ILE H . 27986 1 96 . 1 . 1 20 20 ILE CA C 13 57.688 0.3 . 1 . . . . . 20 ILE CA . 27986 1 97 . 1 . 1 20 20 ILE CB C 13 40.519 0.3 . 1 . . . . . 20 ILE CB . 27986 1 98 . 1 . 1 20 20 ILE N N 15 124.714 0.3 . 1 . . . . . 20 ILE N . 27986 1 99 . 1 . 1 22 22 MET H H 1 8.349 0.02 . 1 . . . . . 22 MET H . 27986 1 100 . 1 . 1 22 22 MET CA C 13 57.165 0.3 . 1 . . . . . 22 MET CA . 27986 1 101 . 1 . 1 22 22 MET CB C 13 31.282 0.3 . 1 . . . . . 22 MET CB . 27986 1 102 . 1 . 1 22 22 MET N N 15 125.147 0.3 . 1 . . . . . 22 MET N . 27986 1 103 . 1 . 1 23 23 SER H H 1 8.2 0.02 . 1 . . . . . 23 SER H . 27986 1 104 . 1 . 1 23 23 SER CA C 13 59.472 0.3 . 1 . . . . . 23 SER CA . 27986 1 105 . 1 . 1 23 23 SER CB C 13 61.89 0.3 . 1 . . . . . 23 SER CB . 27986 1 106 . 1 . 1 23 23 SER N N 15 111.405 0.3 . 1 . . . . . 23 SER N . 27986 1 107 . 1 . 1 24 24 ARG H H 1 7.587 0.02 . 1 . . . . . 24 ARG H . 27986 1 108 . 1 . 1 24 24 ARG CA C 13 55.165 0.3 . 1 . . . . . 24 ARG CA . 27986 1 109 . 1 . 1 24 24 ARG CB C 13 30.183 0.3 . 1 . . . . . 24 ARG CB . 27986 1 110 . 1 . 1 24 24 ARG N N 15 118.093 0.3 . 1 . . . . . 24 ARG N . 27986 1 111 . 1 . 1 25 25 LEU H H 1 7.666 0.02 . 1 . . . . . 25 LEU H . 27986 1 112 . 1 . 1 25 25 LEU HA H 1 4.101 0.02 . 1 . . . . . 25 LEU HA . 27986 1 113 . 1 . 1 25 25 LEU HB2 H 1 1.799 0.02 . 1 . . . . . 25 LEU HB2 . 27986 1 114 . 1 . 1 25 25 LEU CA C 13 54.998 0.3 . 1 . . . . . 25 LEU CA . 27986 1 115 . 1 . 1 25 25 LEU CB C 13 43.53 0.3 . 1 . . . . . 25 LEU CB . 27986 1 116 . 1 . 1 25 25 LEU N N 15 119.235 0.3 . 1 . . . . . 25 LEU N . 27986 1 117 . 1 . 1 26 26 GLU H H 1 9.162 0.02 . 1 . . . . . 26 GLU H . 27986 1 118 . 1 . 1 26 26 GLU CA C 13 56.427 0.3 . 1 . . . . . 26 GLU CA . 27986 1 119 . 1 . 1 26 26 GLU CB C 13 33.078 0.3 . 1 . . . . . 26 GLU CB . 27986 1 120 . 1 . 1 26 26 GLU N N 15 119.331 0.3 . 1 . . . . . 26 GLU N . 27986 1 121 . 1 . 1 27 27 SER H H 1 8.142 0.02 . 1 . . . . . 27 SER H . 27986 1 122 . 1 . 1 27 27 SER CA C 13 57.919 0.3 . 1 . . . . . 27 SER CA . 27986 1 123 . 1 . 1 27 27 SER CB C 13 63.884 0.3 . 1 . . . . . 27 SER CB . 27986 1 124 . 1 . 1 27 27 SER N N 15 110.385 0.3 . 1 . . . . . 27 SER N . 27986 1 125 . 1 . 1 28 28 TYR H H 1 8.284 0.02 . 1 . . . . . 28 TYR H . 27986 1 126 . 1 . 1 28 28 TYR CA C 13 55.71 0.3 . 1 . . . . . 28 TYR CA . 27986 1 127 . 1 . 1 28 28 TYR CB C 13 41.886 0.3 . 1 . . . . . 28 TYR CB . 27986 1 128 . 1 . 1 28 28 TYR N N 15 114.704 0.3 . 1 . . . . . 28 TYR N . 27986 1 129 . 1 . 1 29 29 LYS H H 1 9.127 0.02 . 1 . . . . . 29 LYS H . 27986 1 130 . 1 . 1 29 29 LYS CA C 13 54.032 0.3 . 1 . . . . . 29 LYS CA . 27986 1 131 . 1 . 1 29 29 LYS CB C 13 35.299 0.3 . 1 . . . . . 29 LYS CB . 27986 1 132 . 1 . 1 29 29 LYS N N 15 118.785 0.3 . 1 . . . . . 29 LYS N . 27986 1 133 . 1 . 1 30 30 ARG H H 1 8.915 0.02 . 1 . . . . . 30 ARG H . 27986 1 134 . 1 . 1 30 30 ARG HD3 H 1 2.531 0.02 . 1 . . . . . 30 ARG HD3 . 27986 1 135 . 1 . 1 30 30 ARG CA C 13 55.425 0.3 . 1 . . . . . 30 ARG CA . 27986 1 136 . 1 . 1 30 30 ARG CB C 13 31.881 0.3 . 1 . . . . . 30 ARG CB . 27986 1 137 . 1 . 1 30 30 ARG N N 15 120.077 0.3 . 1 . . . . . 30 ARG N . 27986 1 138 . 1 . 1 31 31 ILE H H 1 8.521 0.02 . 1 . . . . . 31 ILE H . 27986 1 139 . 1 . 1 31 31 ILE HA H 1 4.56 0.02 . 1 . . . . . 31 ILE HA . 27986 1 140 . 1 . 1 31 31 ILE CA C 13 60.432 0.3 . 1 . . . . . 31 ILE CA . 27986 1 141 . 1 . 1 31 31 ILE CB C 13 38.497 0.3 . 1 . . . . . 31 ILE CB . 27986 1 142 . 1 . 1 31 31 ILE N N 15 123.824 0.3 . 1 . . . . . 31 ILE N . 27986 1 143 . 1 . 1 32 32 THR H H 1 8.407 0.02 . 1 . . . . . 32 THR H . 27986 1 144 . 1 . 1 32 32 THR CA C 13 60.204 0.3 . 1 . . . . . 32 THR CA . 27986 1 145 . 1 . 1 32 32 THR CB C 13 69.691 0.3 . 1 . . . . . 32 THR CB . 27986 1 146 . 1 . 1 32 32 THR N N 15 115.378 0.3 . 1 . . . . . 32 THR N . 27986 1 147 . 1 . 1 33 33 SER H H 1 7.636 0.02 . 1 . . . . . 33 SER H . 27986 1 148 . 1 . 1 33 33 SER CA C 13 58.176 0.3 . 1 . . . . . 33 SER CA . 27986 1 149 . 1 . 1 33 33 SER CB C 13 63.221 0.3 . 1 . . . . . 33 SER CB . 27986 1 150 . 1 . 1 33 33 SER N N 15 116.243 0.3 . 1 . . . . . 33 SER N . 27986 1 151 . 1 . 1 34 34 SER H H 1 7.588 0.02 . 1 . . . . . 34 SER H . 27986 1 152 . 1 . 1 34 34 SER CA C 13 58.13 0.3 . 1 . . . . . 34 SER CA . 27986 1 153 . 1 . 1 34 34 SER CB C 13 63.346 0.3 . 1 . . . . . 34 SER CB . 27986 1 154 . 1 . 1 34 34 SER N N 15 116.224 0.3 . 1 . . . . . 34 SER N . 27986 1 155 . 1 . 1 35 35 ARG H H 1 8.003 0.02 . 1 . . . . . 35 ARG H . 27986 1 156 . 1 . 1 35 35 ARG HA H 1 4.474 0.02 . 1 . . . . . 35 ARG HA . 27986 1 157 . 1 . 1 35 35 ARG CA C 13 53.278 0.3 . 1 . . . . . 35 ARG CA . 27986 1 158 . 1 . 1 35 35 ARG CB C 13 30.887 0.3 . 1 . . . . . 35 ARG CB . 27986 1 159 . 1 . 1 35 35 ARG N N 15 121.908 0.3 . 1 . . . . . 35 ARG N . 27986 1 160 . 1 . 1 36 36 CYS H H 1 7.164 0.02 . 1 . . . . . 36 CYS H . 27986 1 161 . 1 . 1 36 36 CYS HG H 1 1.194 0.02 . 1 . . . . . 36 CYS HG . 27986 1 162 . 1 . 1 36 36 CYS CA C 13 50.756 0.3 . 1 . . . . . 36 CYS CA . 27986 1 163 . 1 . 1 36 36 CYS CB C 13 34.864 0.3 . 1 . . . . . 36 CYS CB . 27986 1 164 . 1 . 1 36 36 CYS N N 15 115.963 0.3 . 1 . . . . . 36 CYS N . 27986 1 165 . 1 . 1 38 38 LYS H H 1 6.583 0.02 . 1 . . . . . 38 LYS H . 27986 1 166 . 1 . 1 38 38 LYS HA H 1 4.374 0.02 . 1 . . . . . 38 LYS HA . 27986 1 167 . 1 . 1 38 38 LYS HZ1 H 1 7.356 0.02 . 1 . . . . . 38 LYS HZ . 27986 1 168 . 1 . 1 38 38 LYS HZ2 H 1 7.356 0.02 . 1 . . . . . 38 LYS HZ . 27986 1 169 . 1 . 1 38 38 LYS HZ3 H 1 7.356 0.02 . 1 . . . . . 38 LYS HZ . 27986 1 170 . 1 . 1 38 38 LYS CA C 13 53.816 0.3 . 1 . . . . . 38 LYS CA . 27986 1 171 . 1 . 1 38 38 LYS CB C 13 35.266 0.3 . 1 . . . . . 38 LYS CB . 27986 1 172 . 1 . 1 38 38 LYS N N 15 110.744 0.3 . 1 . . . . . 38 LYS N . 27986 1 173 . 1 . 1 39 39 GLU H H 1 8.433 0.02 . 1 . . . . . 39 GLU H . 27986 1 174 . 1 . 1 39 39 GLU CA C 13 56.386 0.3 . 1 . . . . . 39 GLU CA . 27986 1 175 . 1 . 1 39 39 GLU CB C 13 28.933 0.3 . 1 . . . . . 39 GLU CB . 27986 1 176 . 1 . 1 39 39 GLU N N 15 123.392 0.3 . 1 . . . . . 39 GLU N . 27986 1 177 . 1 . 1 40 40 ALA H H 1 8.661 0.02 . 1 . . . . . 40 ALA H . 27986 1 178 . 1 . 1 40 40 ALA CA C 13 50.519 0.3 . 1 . . . . . 40 ALA CA . 27986 1 179 . 1 . 1 40 40 ALA CB C 13 25.193 0.3 . 1 . . . . . 40 ALA CB . 27986 1 180 . 1 . 1 40 40 ALA N N 15 121.212 0.3 . 1 . . . . . 40 ALA N . 27986 1 181 . 1 . 1 41 41 VAL H H 1 8.327 0.02 . 1 . . . . . 41 VAL H . 27986 1 182 . 1 . 1 41 41 VAL CA C 13 60.957 0.3 . 1 . . . . . 41 VAL CA . 27986 1 183 . 1 . 1 41 41 VAL CB C 13 33.818 0.3 . 1 . . . . . 41 VAL CB . 27986 1 184 . 1 . 1 41 41 VAL N N 15 122.368 0.3 . 1 . . . . . 41 VAL N . 27986 1 185 . 1 . 1 42 42 VAL H H 1 8.97 0.02 . 1 . . . . . 42 VAL H . 27986 1 186 . 1 . 1 42 42 VAL HG21 H 1 0.523 0.02 . 1 . . . . . 42 VAL HG2 . 27986 1 187 . 1 . 1 42 42 VAL HG22 H 1 0.523 0.02 . 1 . . . . . 42 VAL HG2 . 27986 1 188 . 1 . 1 42 42 VAL HG23 H 1 0.523 0.02 . 1 . . . . . 42 VAL HG2 . 27986 1 189 . 1 . 1 42 42 VAL CA C 13 60.491 0.3 . 1 . . . . . 42 VAL CA . 27986 1 190 . 1 . 1 42 42 VAL CB C 13 33.085 0.3 . 1 . . . . . 42 VAL CB . 27986 1 191 . 1 . 1 42 42 VAL N N 15 125.525 0.3 . 1 . . . . . 42 VAL N . 27986 1 192 . 1 . 1 43 43 PHE H H 1 9.25 0.02 . 1 . . . . . 43 PHE H . 27986 1 193 . 1 . 1 43 43 PHE CA C 13 57.714 0.3 . 1 . . . . . 43 PHE CA . 27986 1 194 . 1 . 1 43 43 PHE CB C 13 40.915 0.3 . 1 . . . . . 43 PHE CB . 27986 1 195 . 1 . 1 43 43 PHE N N 15 125.2 0.3 . 1 . . . . . 43 PHE N . 27986 1 196 . 1 . 1 44 44 VAL H H 1 8.8 0.02 . 1 . . . . . 44 VAL H . 27986 1 197 . 1 . 1 44 44 VAL CA C 13 60.762 0.3 . 1 . . . . . 44 VAL CA . 27986 1 198 . 1 . 1 44 44 VAL CB C 13 31.731 0.3 . 1 . . . . . 44 VAL CB . 27986 1 199 . 1 . 1 44 44 VAL N N 15 122.334 0.3 . 1 . . . . . 44 VAL N . 27986 1 200 . 1 . 1 45 45 THR H H 1 9.373 0.02 . 1 . . . . . 45 THR H . 27986 1 201 . 1 . 1 45 45 THR HG1 H 1 6.374 0.02 . 1 . . . . . 45 THR HG1 . 27986 1 202 . 1 . 1 45 45 THR CA C 13 60.255 0.3 . 1 . . . . . 45 THR CA . 27986 1 203 . 1 . 1 45 45 THR CB C 13 71.155 0.3 . 1 . . . . . 45 THR CB . 27986 1 204 . 1 . 1 45 45 THR N N 15 118.184 0.3 . 1 . . . . . 45 THR N . 27986 1 205 . 1 . 1 46 46 LYS H H 1 8.62 0.02 . 1 . . . . . 46 LYS H . 27986 1 206 . 1 . 1 46 46 LYS HE2 H 1 2.56 0.02 . 1 . . . . . 46 LYS HE2 . 27986 1 207 . 1 . 1 46 46 LYS CA C 13 58.469 0.3 . 1 . . . . . 46 LYS CA . 27986 1 208 . 1 . 1 46 46 LYS CB C 13 31.979 0.3 . 1 . . . . . 46 LYS CB . 27986 1 209 . 1 . 1 46 46 LYS N N 15 119.751 0.3 . 1 . . . . . 46 LYS N . 27986 1 210 . 1 . 1 47 47 LEU H H 1 7.434 0.02 . 1 . . . . . 47 LEU H . 27986 1 211 . 1 . 1 47 47 LEU HB2 H 1 1.902 0.02 . 1 . . . . . 47 LEU HB2 . 27986 1 212 . 1 . 1 47 47 LEU CA C 13 53.772 0.3 . 1 . . . . . 47 LEU CA . 27986 1 213 . 1 . 1 47 47 LEU CB C 13 40.022 0.3 . 1 . . . . . 47 LEU CB . 27986 1 214 . 1 . 1 47 47 LEU N N 15 117.811 0.3 . 1 . . . . . 47 LEU N . 27986 1 215 . 1 . 1 48 48 LYS H H 1 8.192 0.02 . 1 . . . . . 48 LYS H . 27986 1 216 . 1 . 1 48 48 LYS CA C 13 56.103 0.3 . 1 . . . . . 48 LYS CA . 27986 1 217 . 1 . 1 48 48 LYS CB C 13 27.28 0.3 . 1 . . . . . 48 LYS CB . 27986 1 218 . 1 . 1 48 48 LYS N N 15 113.582 0.3 . 1 . . . . . 48 LYS N . 27986 1 219 . 1 . 1 49 49 ARG H H 1 7.326 0.02 . 1 . . . . . 49 ARG H . 27986 1 220 . 1 . 1 49 49 ARG CA C 13 54.982 0.3 . 1 . . . . . 49 ARG CA . 27986 1 221 . 1 . 1 49 49 ARG CB C 13 30.192 0.3 . 1 . . . . . 49 ARG CB . 27986 1 222 . 1 . 1 49 49 ARG N N 15 118.957 0.3 . 1 . . . . . 49 ARG N . 27986 1 223 . 1 . 1 50 50 GLU H H 1 8.379 0.02 . 1 . . . . . 50 GLU H . 27986 1 224 . 1 . 1 50 50 GLU HA H 1 4.3 0.02 . 1 . . . . . 50 GLU HA . 27986 1 225 . 1 . 1 50 50 GLU CA C 13 54.794 0.3 . 1 . . . . . 50 GLU CA . 27986 1 226 . 1 . 1 50 50 GLU CB C 13 31.46 0.3 . 1 . . . . . 50 GLU CB . 27986 1 227 . 1 . 1 50 50 GLU N N 15 121.792 0.3 . 1 . . . . . 50 GLU N . 27986 1 228 . 1 . 1 51 51 VAL H H 1 9.31 0.02 . 1 . . . . . 51 VAL H . 27986 1 229 . 1 . 1 51 51 VAL HA H 1 4.349 0.02 . 1 . . . . . 51 VAL HA . 27986 1 230 . 1 . 1 51 51 VAL CA C 13 60.763 0.3 . 1 . . . . . 51 VAL CA . 27986 1 231 . 1 . 1 51 51 VAL CB C 13 35.273 0.3 . 1 . . . . . 51 VAL CB . 27986 1 232 . 1 . 1 51 51 VAL N N 15 122.598 0.3 . 1 . . . . . 51 VAL N . 27986 1 233 . 1 . 1 52 52 CYS H H 1 8.943 0.02 . 1 . . . . . 52 CYS H . 27986 1 234 . 1 . 1 52 52 CYS HA H 1 4.535 0.02 . 1 . . . . . 52 CYS HA . 27986 1 235 . 1 . 1 52 52 CYS CA C 13 58.09 0.3 . 1 . . . . . 52 CYS CA . 27986 1 236 . 1 . 1 52 52 CYS CB C 13 46.964 0.3 . 1 . . . . . 52 CYS CB . 27986 1 237 . 1 . 1 52 52 CYS N N 15 125.744 0.3 . 1 . . . . . 52 CYS N . 27986 1 238 . 1 . 1 53 53 ALA H H 1 10.007 0.02 . 1 . . . . . 53 ALA H . 27986 1 239 . 1 . 1 53 53 ALA CA C 13 50.366 0.3 . 1 . . . . . 53 ALA CA . 27986 1 240 . 1 . 1 53 53 ALA CB C 13 23.181 0.3 . 1 . . . . . 53 ALA CB . 27986 1 241 . 1 . 1 53 53 ALA N N 15 126.664 0.3 . 1 . . . . . 53 ALA N . 27986 1 242 . 1 . 1 54 54 ASP H H 1 8.088 0.02 . 1 . . . . . 54 ASP H . 27986 1 243 . 1 . 1 54 54 ASP HA H 1 4.287 0.02 . 1 . . . . . 54 ASP HA . 27986 1 244 . 1 . 1 54 54 ASP CA C 13 50.152 0.3 . 1 . . . . . 54 ASP CA . 27986 1 245 . 1 . 1 54 54 ASP CB C 13 41.637 0.3 . 1 . . . . . 54 ASP CB . 27986 1 246 . 1 . 1 54 54 ASP N N 15 121.505 0.3 . 1 . . . . . 54 ASP N . 27986 1 247 . 1 . 1 56 56 LYS H H 1 7.981 0.02 . 1 . . . . . 56 LYS H . 27986 1 248 . 1 . 1 56 56 LYS HA H 1 3.815 0.02 . 1 . . . . . 56 LYS HA . 27986 1 249 . 1 . 1 56 56 LYS CA C 13 56.117 0.3 . 1 . . . . . 56 LYS CA . 27986 1 250 . 1 . 1 56 56 LYS CB C 13 31.372 0.3 . 1 . . . . . 56 LYS CB . 27986 1 251 . 1 . 1 56 56 LYS N N 15 115.107 0.3 . 1 . . . . . 56 LYS N . 27986 1 252 . 1 . 1 57 57 LYS H H 1 7.236 0.02 . 1 . . . . . 57 LYS H . 27986 1 253 . 1 . 1 57 57 LYS HA H 1 4.088 0.02 . 1 . . . . . 57 LYS HA . 27986 1 254 . 1 . 1 57 57 LYS CA C 13 53.85 0.3 . 1 . . . . . 57 LYS CA . 27986 1 255 . 1 . 1 57 57 LYS CB C 13 31.846 0.3 . 1 . . . . . 57 LYS CB . 27986 1 256 . 1 . 1 57 57 LYS N N 15 118.831 0.3 . 1 . . . . . 57 LYS N . 27986 1 257 . 1 . 1 58 58 GLU H H 1 8.911 0.02 . 1 . . . . . 58 GLU H . 27986 1 258 . 1 . 1 58 58 GLU CA C 13 59.898 0.3 . 1 . . . . . 58 GLU CA . 27986 1 259 . 1 . 1 58 58 GLU CB C 13 28.194 0.3 . 1 . . . . . 58 GLU CB . 27986 1 260 . 1 . 1 58 58 GLU N N 15 124.883 0.3 . 1 . . . . . 58 GLU N . 27986 1 261 . 1 . 1 59 59 TRP H H 1 8.172 0.02 . 1 . . . . . 59 TRP H . 27986 1 262 . 1 . 1 59 59 TRP CA C 13 59.236 0.3 . 1 . . . . . 59 TRP CA . 27986 1 263 . 1 . 1 59 59 TRP CB C 13 26.161 0.3 . 1 . . . . . 59 TRP CB . 27986 1 264 . 1 . 1 59 59 TRP N N 15 116.451 0.3 . 1 . . . . . 59 TRP N . 27986 1 265 . 1 . 1 60 60 VAL H H 1 5.513 0.02 . 1 . . . . . 60 VAL H . 27986 1 266 . 1 . 1 60 60 VAL HB H 1 1.243 0.02 . 1 . . . . . 60 VAL HB . 27986 1 267 . 1 . 1 60 60 VAL CA C 13 65.651 0.3 . 1 . . . . . 60 VAL CA . 27986 1 268 . 1 . 1 60 60 VAL CB C 13 30.203 0.3 . 1 . . . . . 60 VAL CB . 27986 1 269 . 1 . 1 60 60 VAL N N 15 122.027 0.3 . 1 . . . . . 60 VAL N . 27986 1 270 . 1 . 1 61 61 GLN H H 1 7.08 0.02 . 1 . . . . . 61 GLN H . 27986 1 271 . 1 . 1 61 61 GLN HA H 1 3.964 0.02 . 1 . . . . . 61 GLN HA . 27986 1 272 . 1 . 1 61 61 GLN CA C 13 58.181 0.3 . 1 . . . . . 61 GLN CA . 27986 1 273 . 1 . 1 61 61 GLN CB C 13 27.057 0.3 . 1 . . . . . 61 GLN CB . 27986 1 274 . 1 . 1 61 61 GLN N N 15 116.54 0.3 . 1 . . . . . 61 GLN N . 27986 1 275 . 1 . 1 62 62 THR H H 1 8.591 0.02 . 1 . . . . . 62 THR H . 27986 1 276 . 1 . 1 62 62 THR HA H 1 3.741 0.02 . 1 . . . . . 62 THR HA . 27986 1 277 . 1 . 1 62 62 THR CA C 13 66.259 0.3 . 1 . . . . . 62 THR CA . 27986 1 278 . 1 . 1 62 62 THR CB C 13 68.11 0.3 . 1 . . . . . 62 THR CB . 27986 1 279 . 1 . 1 62 62 THR N N 15 118.256 0.3 . 1 . . . . . 62 THR N . 27986 1 280 . 1 . 1 63 63 TYR H H 1 8.668 0.02 . 1 . . . . . 63 TYR H . 27986 1 281 . 1 . 1 63 63 TYR CA C 13 59.316 0.3 . 1 . . . . . 63 TYR CA . 27986 1 282 . 1 . 1 63 63 TYR CB C 13 36.454 0.3 . 1 . . . . . 63 TYR CB . 27986 1 283 . 1 . 1 63 63 TYR N N 15 123.997 0.3 . 1 . . . . . 63 TYR N . 27986 1 284 . 1 . 1 64 64 ILE H H 1 8.082 0.02 . 1 . . . . . 64 ILE H . 27986 1 285 . 1 . 1 64 64 ILE HA H 1 4.25 0.02 . 1 . . . . . 64 ILE HA . 27986 1 286 . 1 . 1 64 64 ILE CA C 13 65.997 0.3 . 1 . . . . . 64 ILE CA . 27986 1 287 . 1 . 1 64 64 ILE CB C 13 36.934 0.3 . 1 . . . . . 64 ILE CB . 27986 1 288 . 1 . 1 64 64 ILE N N 15 119.278 0.3 . 1 . . . . . 64 ILE N . 27986 1 289 . 1 . 1 65 65 LYS H H 1 7.315 0.02 . 1 . . . . . 65 LYS H . 27986 1 290 . 1 . 1 65 65 LYS CA C 13 59.055 0.3 . 1 . . . . . 65 LYS CA . 27986 1 291 . 1 . 1 65 65 LYS CB C 13 31.26 0.3 . 1 . . . . . 65 LYS CB . 27986 1 292 . 1 . 1 65 65 LYS N N 15 117.793 0.3 . 1 . . . . . 65 LYS N . 27986 1 293 . 1 . 1 66 66 ASN H H 1 7.994 0.02 . 1 . . . . . 66 ASN H . 27986 1 294 . 1 . 1 66 66 ASN HA H 1 3.716 0.02 . 1 . . . . . 66 ASN HA . 27986 1 295 . 1 . 1 66 66 ASN HB2 H 1 2.771 0.02 . 1 . . . . . 66 ASN HB2 . 27986 1 296 . 1 . 1 66 66 ASN CA C 13 55.449 0.3 . 1 . . . . . 66 ASN CA . 27986 1 297 . 1 . 1 66 66 ASN CB C 13 37.971 0.3 . 1 . . . . . 66 ASN CB . 27986 1 298 . 1 . 1 66 66 ASN N N 15 117.39 0.3 . 1 . . . . . 66 ASN N . 27986 1 299 . 1 . 1 67 67 LEU H H 1 8.638 0.02 . 1 . . . . . 67 LEU H . 27986 1 300 . 1 . 1 67 67 LEU CA C 13 57.701 0.3 . 1 . . . . . 67 LEU CA . 27986 1 301 . 1 . 1 67 67 LEU CB C 13 41.114 0.3 . 1 . . . . . 67 LEU CB . 27986 1 302 . 1 . 1 67 67 LEU N N 15 122.371 0.3 . 1 . . . . . 67 LEU N . 27986 1 303 . 1 . 1 68 68 ASP H H 1 8.642 0.02 . 1 . . . . . 68 ASP H . 27986 1 304 . 1 . 1 68 68 ASP HB3 H 1 2.523 0.02 . 1 . . . . . 68 ASP HB3 . 27986 1 305 . 1 . 1 68 68 ASP CA C 13 56.468 0.3 . 1 . . . . . 68 ASP CA . 27986 1 306 . 1 . 1 68 68 ASP CB C 13 39.623 0.3 . 1 . . . . . 68 ASP CB . 27986 1 307 . 1 . 1 68 68 ASP N N 15 120.29 0.3 . 1 . . . . . 68 ASP N . 27986 1 308 . 1 . 1 69 69 ARG H H 1 7.686 0.02 . 1 . . . . . 69 ARG H . 27986 1 309 . 1 . 1 69 69 ARG HA H 1 4.101 0.02 . 1 . . . . . 69 ARG HA . 27986 1 310 . 1 . 1 69 69 ARG HB2 H 1 1.84 0.02 . 1 . . . . . 69 ARG HB2 . 27986 1 311 . 1 . 1 69 69 ARG CA C 13 57.624 0.3 . 1 . . . . . 69 ARG CA . 27986 1 312 . 1 . 1 69 69 ARG CB C 13 29.582 0.3 . 1 . . . . . 69 ARG CB . 27986 1 313 . 1 . 1 69 69 ARG N N 15 119.206 0.3 . 1 . . . . . 69 ARG N . 27986 1 314 . 1 . 1 70 70 ASN H H 1 7.955 0.02 . 1 . . . . . 70 ASN H . 27986 1 315 . 1 . 1 70 70 ASN HA H 1 4.498 0.02 . 1 . . . . . 70 ASN HA . 27986 1 316 . 1 . 1 70 70 ASN HB2 H 1 2.784 0.02 . 1 . . . . . 70 ASN HB2 . 27986 1 317 . 1 . 1 70 70 ASN CA C 13 53.601 0.3 . 1 . . . . . 70 ASN CA . 27986 1 318 . 1 . 1 70 70 ASN CB C 13 38.033 0.3 . 1 . . . . . 70 ASN CB . 27986 1 319 . 1 . 1 70 70 ASN N N 15 117.53 0.3 . 1 . . . . . 70 ASN N . 27986 1 320 . 1 . 1 71 71 GLN H H 1 7.982 0.02 . 1 . . . . . 71 GLN H . 27986 1 321 . 1 . 1 71 71 GLN HA H 1 4.213 0.02 . 1 . . . . . 71 GLN HA . 27986 1 322 . 1 . 1 71 71 GLN CA C 13 55.924 0.3 . 1 . . . . . 71 GLN CA . 27986 1 323 . 1 . 1 71 71 GLN CB C 13 28.525 0.3 . 1 . . . . . 71 GLN CB . 27986 1 324 . 1 . 1 71 71 GLN N N 15 118.801 0.3 . 1 . . . . . 71 GLN N . 27986 1 325 . 1 . 1 72 72 MET H H 1 8.115 0.02 . 1 . . . . . 72 MET H . 27986 1 326 . 1 . 1 72 72 MET HA H 1 4.387 0.02 . 1 . . . . . 72 MET HA . 27986 1 327 . 1 . 1 72 72 MET HG2 H 1 2.511 0.02 . 1 . . . . . 72 MET HG2 . 27986 1 328 . 1 . 1 72 72 MET CA C 13 55.347 0.3 . 1 . . . . . 72 MET CA . 27986 1 329 . 1 . 1 72 72 MET CB C 13 31.881 0.3 . 1 . . . . . 72 MET CB . 27986 1 330 . 1 . 1 72 72 MET N N 15 119.978 0.3 . 1 . . . . . 72 MET N . 27986 1 331 . 1 . 1 73 73 ARG H H 1 8.152 0.02 . 1 . . . . . 73 ARG H . 27986 1 332 . 1 . 1 73 73 ARG HA H 1 4.287 0.02 . 1 . . . . . 73 ARG HA . 27986 1 333 . 1 . 1 73 73 ARG HB3 H 1 1.703 0.02 . 1 . . . . . 73 ARG HB3 . 27986 1 334 . 1 . 1 73 73 ARG CA C 13 55.343 0.3 . 1 . . . . . 73 ARG CA . 27986 1 335 . 1 . 1 73 73 ARG CB C 13 30.39 0.3 . 1 . . . . . 73 ARG CB . 27986 1 336 . 1 . 1 73 73 ARG N N 15 121.738 0.3 . 1 . . . . . 73 ARG N . 27986 1 337 . 1 . 1 74 74 SER H H 1 8.384 0.02 . 1 . . . . . 74 SER H . 27986 1 338 . 1 . 1 74 74 SER HA H 1 4.411 0.02 . 1 . . . . . 74 SER HA . 27986 1 339 . 1 . 1 74 74 SER CA C 13 57.763 0.3 . 1 . . . . . 74 SER CA . 27986 1 340 . 1 . 1 74 74 SER CB C 13 63.659 0.3 . 1 . . . . . 74 SER CB . 27986 1 341 . 1 . 1 74 74 SER N N 15 118.377 0.3 . 1 . . . . . 74 SER N . 27986 1 342 . 1 . 1 75 75 GLU H H 1 8.207 0.02 . 1 . . . . . 75 GLU H . 27986 1 343 . 1 . 1 75 75 GLU HA H 1 4.548 0.02 . 1 . . . . . 75 GLU HA . 27986 1 344 . 1 . 1 75 75 GLU CA C 13 53.728 0.3 . 1 . . . . . 75 GLU CA . 27986 1 345 . 1 . 1 75 75 GLU CB C 13 29.022 0.3 . 1 . . . . . 75 GLU CB . 27986 1 346 . 1 . 1 75 75 GLU N N 15 123.817 0.3 . 1 . . . . . 75 GLU N . 27986 1 stop_ save_