data_27985 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27985 _Entry.Title ; Canine CXCL8 ; _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 3.2.14.0 _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 'Backbone Assignment of Canine CXCL8' _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 Krishnakant Gangele . . . . 27985 2 Khushboo Gulati . . . . 27985 3 Dinesh Kumar . . . . 27985 4 'Krishna Mohan' Poluri . . . . 27985 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' . 27985 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27985 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 197 27985 '15N chemical shifts' 68 27985 '1H chemical shifts' 136 27985 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 . . 2021-07-21 . original BMRB . 27985 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID NCBI NM_001003200.1 'Canis lupus familiaris C-X-C motif chemokine ligand 8 (CXCL8), mRNA' 27985 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27985 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32853623 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Molecular insights into the differential structure-dynamics-stability features of interleukin-8 orthologs: Implications to functional specificity ; _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 164 _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 3221 _Citation.Page_last 3234 _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 Krishnakant Gangele K. . . . 27985 1 2 Khushboo Gulati K. . . . 27985 1 3 Nidhi Joshi N. . . . 27985 1 4 Dinesh Kumar D. . . . 27985 1 5 'Krishna Mohan' Poluri K. M. . . 27985 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Alternate Conformations' 27985 1 CXCL8 27985 1 Dynamics 27985 1 Orthologs 27985 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27985 _Assembly.ID 1 _Assembly.Name 'Canine CXCL8' _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 'Canine CXCL8' 1 $Canine_CXCL8 A . yes native no no . . . 27985 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 7 7 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . . . 27985 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . . . 27985 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Canine_CXCL8 _Entity.Sf_category entity _Entity.Sf_framecode Canine_CXCL8 _Entity.Entry_ID 27985 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Canine_CXCL8 _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 ; VSSELRCQCIKTHSTPFHPK YIKELRVIDSGPHCENSEII VKLFNGNEVCLDPKEKWVQK VVQIFLKKAEKQDP ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'Full length canine CXCL8 protein.' _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 74 _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 8578 _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 NM_001003200.1 . 'Canine CXCL8' . . . . . . . . . . . . . . 27985 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; Chemokines are the small proteins that play roles in many pathophysiological activities including wound healing, inflammation, angiogenesis, and cancer metastasis etc. ; 27985 1 ; They perform these functions by interacting with their cellular partners namely, G-protein coupled receptor (GPCRs) present on the leukocytes and the glycosaminoglycans (GAGs) present on endothelial cells. ; 27985 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 . VAL . 27985 1 2 . SER . 27985 1 3 . SER . 27985 1 4 . GLU . 27985 1 5 . LEU . 27985 1 6 . ARG . 27985 1 7 . CYS . 27985 1 8 . GLN . 27985 1 9 . CYS . 27985 1 10 . ILE . 27985 1 11 . LYS . 27985 1 12 . THR . 27985 1 13 . HIS . 27985 1 14 . SER . 27985 1 15 . THR . 27985 1 16 . PRO . 27985 1 17 . PHE . 27985 1 18 . HIS . 27985 1 19 . PRO . 27985 1 20 . LYS . 27985 1 21 . TYR . 27985 1 22 . ILE . 27985 1 23 . LYS . 27985 1 24 . GLU . 27985 1 25 . LEU . 27985 1 26 . ARG . 27985 1 27 . VAL . 27985 1 28 . ILE . 27985 1 29 . ASP . 27985 1 30 . SER . 27985 1 31 . GLY . 27985 1 32 . PRO . 27985 1 33 . HIS . 27985 1 34 . CYS . 27985 1 35 . GLU . 27985 1 36 . ASN . 27985 1 37 . SER . 27985 1 38 . GLU . 27985 1 39 . ILE . 27985 1 40 . ILE . 27985 1 41 . VAL . 27985 1 42 . LYS . 27985 1 43 . LEU . 27985 1 44 . PHE . 27985 1 45 . ASN . 27985 1 46 . GLY . 27985 1 47 . ASN . 27985 1 48 . GLU . 27985 1 49 . VAL . 27985 1 50 . CYS . 27985 1 51 . LEU . 27985 1 52 . ASP . 27985 1 53 . PRO . 27985 1 54 . LYS . 27985 1 55 . GLU . 27985 1 56 . LYS . 27985 1 57 . TRP . 27985 1 58 . VAL . 27985 1 59 . GLN . 27985 1 60 . LYS . 27985 1 61 . VAL . 27985 1 62 . VAL . 27985 1 63 . GLN . 27985 1 64 . ILE . 27985 1 65 . PHE . 27985 1 66 . LEU . 27985 1 67 . LYS . 27985 1 68 . LYS . 27985 1 69 . ALA . 27985 1 70 . GLU . 27985 1 71 . LYS . 27985 1 72 . GLN . 27985 1 73 . ASP . 27985 1 74 . PRO . 27985 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 . VAL 1 1 27985 1 . SER 2 2 27985 1 . SER 3 3 27985 1 . GLU 4 4 27985 1 . LEU 5 5 27985 1 . ARG 6 6 27985 1 . CYS 7 7 27985 1 . GLN 8 8 27985 1 . CYS 9 9 27985 1 . ILE 10 10 27985 1 . LYS 11 11 27985 1 . THR 12 12 27985 1 . HIS 13 13 27985 1 . SER 14 14 27985 1 . THR 15 15 27985 1 . PRO 16 16 27985 1 . PHE 17 17 27985 1 . HIS 18 18 27985 1 . PRO 19 19 27985 1 . LYS 20 20 27985 1 . TYR 21 21 27985 1 . ILE 22 22 27985 1 . LYS 23 23 27985 1 . GLU 24 24 27985 1 . LEU 25 25 27985 1 . ARG 26 26 27985 1 . VAL 27 27 27985 1 . ILE 28 28 27985 1 . ASP 29 29 27985 1 . SER 30 30 27985 1 . GLY 31 31 27985 1 . PRO 32 32 27985 1 . HIS 33 33 27985 1 . CYS 34 34 27985 1 . GLU 35 35 27985 1 . ASN 36 36 27985 1 . SER 37 37 27985 1 . GLU 38 38 27985 1 . ILE 39 39 27985 1 . ILE 40 40 27985 1 . VAL 41 41 27985 1 . LYS 42 42 27985 1 . LEU 43 43 27985 1 . PHE 44 44 27985 1 . ASN 45 45 27985 1 . GLY 46 46 27985 1 . ASN 47 47 27985 1 . GLU 48 48 27985 1 . VAL 49 49 27985 1 . CYS 50 50 27985 1 . LEU 51 51 27985 1 . ASP 52 52 27985 1 . PRO 53 53 27985 1 . LYS 54 54 27985 1 . GLU 55 55 27985 1 . LYS 56 56 27985 1 . TRP 57 57 27985 1 . VAL 58 58 27985 1 . GLN 59 59 27985 1 . LYS 60 60 27985 1 . VAL 61 61 27985 1 . VAL 62 62 27985 1 . GLN 63 63 27985 1 . ILE 64 64 27985 1 . PHE 65 65 27985 1 . LEU 66 66 27985 1 . LYS 67 67 27985 1 . LYS 68 68 27985 1 . ALA 69 69 27985 1 . GLU 70 70 27985 1 . LYS 71 71 27985 1 . GLN 72 72 27985 1 . ASP 73 73 27985 1 . PRO 74 74 27985 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 27985 _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 $Canine_CXCL8 . 9615 organism . 'Canis familiaris' dog . . Eukaryota Metazoa Canis familiaris . . . . . . . . . . . CXCL8 'CXCL8 is an important immunoregulatory gene, which primarily regulate the migration of neutrophils at site of infection.' 27985 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 27985 _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 $Canine_CXCL8 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'Escherichia coli BL21' . . . . . pET . . ; Gene was cloned in a modified pET vector and overexpressed in E. Coli host. Further, it was purified with the help of various chromatographic techniques. ; 27985 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27985 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sodium Phosphate Buffer of strength 50 mM 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 'Canine CXCL8' '[U-99% 13C; U-99% 15N]' . . 1 $Canine_CXCL8 . . 1 . . mM . . . . 27985 1 2 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 27985 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 27985 1 4 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27985 1 5 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 27985 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 27985 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details 'The protein is very stable at low ionic strength 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' 0.05 . M 27985 1 pH 6.0 . pH 27985 1 pressure 1 . atm 27985 1 temperature 298 . K 27985 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27985 _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 biomacromolecules 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 27985 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 27985 1 'data analysis' . 27985 1 'peak picking' . 27985 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 27985 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Equiped with cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27985 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'Normal "TXI" probe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27985 _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 'Equiped with cryoprobe' . . 27985 1 2 spectrometer_2 Bruker Avance . 500 'Normal "TXI" probe' . . 27985 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 27985 _Experiment_list.ID 1 _Experiment_list.Details 'Data have been collected on the both the spectrometers listed here.' loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . . 27985 1 2 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . . 27985 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . . 27985 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . . 27985 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . . 27985 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . . 27985 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 27985 _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 . . . . . 27985 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 27985 1 N 15 DSS 'methyl protons' . . . . ppm 0 na indirect 0.101329118 . . . . . 27985 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 27985 _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 0.02 _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 (http://panav.wishartlab.com/) is an efficient chemical shift validation and re-referencing tool which has been used here to validate the chemical shift referencing. According to this online application tool, the chemical shifts may be deviated from the reference database shifts as per the following: CO: 0.05ppm CA: -0.24ppm CB: 0.08ppm N: 0.20ppm. ; _Assigned_chem_shift_list.Details ; Number of assignments: 398 Number of deviant assignments: 0 Number of suspicious assignments after ref-calibration when necessary: 4 Q8 H: 11.889 F17 H: 5.860 K20 H: 11.425 V58 H: 5.738 Description for high ppm values for protons from Q8 and K20: Strong deshielding of the NH nucleus is caused by a downfield ring current shift due to the fact that the NH proton lies directly in the plane of the imidazole ring, possibly supplemented by an electric field effect from the polarizable imidazole ring. These two interactions may play an important role in stabilizing parts of the structure. Description For very low ppm values for protons from F17 and V58: These are also the characteristic peaks of CXCL8 molecule, and these are also reported the human CXCL8 strcture. Reference: Clore, G.M., Appella, E., Yamada, M., Matsushima, K. & Gronenborn, A.M. (1990) The three-dimensional structure of interleukin-8 in solution. Biochemistry 29, 1689-1696. ; _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' . . . 27985 1 2 '3D HNCA' . . . 27985 1 3 '3D HNCACB' . . . 27985 1 4 '3D CBCA(CO)NH' . . . 27985 1 5 '3D HNCO' . . . 27985 1 6 '3D 1H-15N TOCSY' . . . 27985 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $CARA . . 27985 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 VAL HA H 1 4.10 0.020 . 1 . . . . . 1 VAL HA . 27985 1 2 . 1 . 1 1 1 VAL C C 13 176.46 0.3 . 1 . . . . . 1 VAL C . 27985 1 3 . 1 . 1 2 2 SER H H 1 8.467 0.020 . 1 . . . . . 2 SER H . 27985 1 4 . 1 . 1 2 2 SER HA H 1 4.36 0.020 . 1 . . . . . 2 SER HA . 27985 1 5 . 1 . 1 2 2 SER C C 13 174.89 0.3 . 1 . . . . . 2 SER C . 27985 1 6 . 1 . 1 2 2 SER CA C 13 58.650 0.3 . 1 . . . . . 2 SER CA . 27985 1 7 . 1 . 1 2 2 SER CB C 13 64.163 0.3 . 1 . . . . . 2 SER CB . 27985 1 8 . 1 . 1 2 2 SER N N 15 119.152 0.3 . 1 . . . . . 2 SER N . 27985 1 9 . 1 . 1 3 3 SER H H 1 8.312 0.020 . 1 . . . . . 3 SER H . 27985 1 10 . 1 . 1 3 3 SER HA H 1 4.29 0.020 . 1 . . . . . 3 SER HA . 27985 1 11 . 1 . 1 3 3 SER C C 13 174.46 0.3 . 1 . . . . . 3 SER C . 27985 1 12 . 1 . 1 3 3 SER CA C 13 58.882 0.3 . 1 . . . . . 3 SER CA . 27985 1 13 . 1 . 1 3 3 SER CB C 13 63.672 0.3 . 1 . . . . . 3 SER CB . 27985 1 14 . 1 . 1 3 3 SER N N 15 117.942 0.3 . 1 . . . . . 3 SER N . 27985 1 15 . 1 . 1 4 4 GLU H H 1 8.342 0.020 . 1 . . . . . 4 GLU H . 27985 1 16 . 1 . 1 4 4 GLU HA H 1 4.17 0.020 . 1 . . . . . 4 GLU HA . 27985 1 17 . 1 . 1 4 4 GLU C C 13 176.23 0.3 . 1 . . . . . 4 GLU C . 27985 1 18 . 1 . 1 4 4 GLU CA C 13 56.705 0.3 . 1 . . . . . 4 GLU CA . 27985 1 19 . 1 . 1 4 4 GLU CB C 13 29.955 0.3 . 1 . . . . . 4 GLU CB . 27985 1 20 . 1 . 1 4 4 GLU N N 15 121.882 0.3 . 1 . . . . . 4 GLU N . 27985 1 21 . 1 . 1 5 5 LEU H H 1 8.070 0.020 . 1 . . . . . 5 LEU H . 27985 1 22 . 1 . 1 5 5 LEU HA H 1 4.26 0.020 . 1 . . . . . 5 LEU HA . 27985 1 23 . 1 . 1 5 5 LEU C C 13 175.87 0.3 . 1 . . . . . 5 LEU C . 27985 1 24 . 1 . 1 5 5 LEU CA C 13 54.893 0.3 . 1 . . . . . 5 LEU CA . 27985 1 25 . 1 . 1 5 5 LEU CB C 13 41.791 0.3 . 1 . . . . . 5 LEU CB . 27985 1 26 . 1 . 1 5 5 LEU N N 15 122.755 0.3 . 1 . . . . . 5 LEU N . 27985 1 27 . 1 . 1 6 6 ARG H H 1 8.069 0.020 . 1 . . . . . 6 ARG H . 27985 1 28 . 1 . 1 6 6 ARG HA H 1 4.89 0.020 . 1 . . . . . 6 ARG HA . 27985 1 29 . 1 . 1 6 6 ARG C C 13 176.03 0.3 . 1 . . . . . 6 ARG C . 27985 1 30 . 1 . 1 6 6 ARG CA C 13 54.964 0.3 . 1 . . . . . 6 ARG CA . 27985 1 31 . 1 . 1 6 6 ARG CB C 13 31.671 0.3 . 1 . . . . . 6 ARG CB . 27985 1 32 . 1 . 1 6 6 ARG N N 15 120.676 0.3 . 1 . . . . . 6 ARG N . 27985 1 33 . 1 . 1 7 7 CYS H H 1 8.127 0.020 . 1 . . . . . 7 CYS H . 27985 1 34 . 1 . 1 7 7 CYS HA H 1 4.52 0.020 . 1 . . . . . 7 CYS HA . 27985 1 35 . 1 . 1 7 7 CYS C C 13 175.57 0.3 . 1 . . . . . 7 CYS C . 27985 1 36 . 1 . 1 7 7 CYS CA C 13 62.881 0.3 . 1 . . . . . 7 CYS CA . 27985 1 37 . 1 . 1 7 7 CYS CB C 13 39.767 0.3 . 1 . . . . . 7 CYS CB . 27985 1 38 . 1 . 1 7 7 CYS N N 15 119.060 0.3 . 1 . . . . . 7 CYS N . 27985 1 39 . 1 . 1 8 8 GLN H H 1 11.889 0.020 . 1 . . . . . 8 GLN H . 27985 1 40 . 1 . 1 8 8 GLN C C 13 177.90 0.3 . 1 . . . . . 8 GLN C . 27985 1 41 . 1 . 1 8 8 GLN CA C 13 57.080 0.3 . 1 . . . . . 8 GLN CA . 27985 1 42 . 1 . 1 8 8 GLN N N 15 126.159 0.3 . 1 . . . . . 8 GLN N . 27985 1 43 . 1 . 1 9 9 CYS H H 1 9.641 0.020 . 1 . . . . . 9 CYS H . 27985 1 44 . 1 . 1 9 9 CYS HA H 1 3.26 0.020 . 1 . . . . . 9 CYS HA . 27985 1 45 . 1 . 1 9 9 CYS C C 13 173.70 0.3 . 1 . . . . . 9 CYS C . 27985 1 46 . 1 . 1 9 9 CYS CA C 13 54.940 0.3 . 1 . . . . . 9 CYS CA . 27985 1 47 . 1 . 1 9 9 CYS CB C 13 43.076 0.3 . 1 . . . . . 9 CYS CB . 27985 1 48 . 1 . 1 9 9 CYS N N 15 121.023 0.3 . 1 . . . . . 9 CYS N . 27985 1 49 . 1 . 1 10 10 ILE H H 1 8.578 0.020 . 1 . . . . . 10 ILE H . 27985 1 50 . 1 . 1 10 10 ILE HA H 1 4.02 0.020 . 1 . . . . . 10 ILE HA . 27985 1 51 . 1 . 1 10 10 ILE C C 13 175.78 0.3 . 1 . . . . . 10 ILE C . 27985 1 52 . 1 . 1 10 10 ILE CA C 13 62.658 0.3 . 1 . . . . . 10 ILE CA . 27985 1 53 . 1 . 1 10 10 ILE CB C 13 38.477 0.3 . 1 . . . . . 10 ILE CB . 27985 1 54 . 1 . 1 10 10 ILE N N 15 122.131 0.3 . 1 . . . . . 10 ILE N . 27985 1 55 . 1 . 1 11 11 LYS H H 1 7.758 0.020 . 1 . . . . . 11 LYS H . 27985 1 56 . 1 . 1 11 11 LYS HA H 1 4.56 0.020 . 1 . . . . . 11 LYS HA . 27985 1 57 . 1 . 1 11 11 LYS C C 13 175.55 0.3 . 1 . . . . . 11 LYS C . 27985 1 58 . 1 . 1 11 11 LYS CA C 13 55.117 0.3 . 1 . . . . . 11 LYS CA . 27985 1 59 . 1 . 1 11 11 LYS CB C 13 34.768 0.3 . 1 . . . . . 11 LYS CB . 27985 1 60 . 1 . 1 11 11 LYS N N 15 118.498 0.3 . 1 . . . . . 11 LYS N . 27985 1 61 . 1 . 1 12 12 THR H H 1 8.329 0.020 . 1 . . . . . 12 THR H . 27985 1 62 . 1 . 1 12 12 THR HA H 1 4.42 0.020 . 1 . . . . . 12 THR HA . 27985 1 63 . 1 . 1 12 12 THR C C 13 173.82 0.3 . 1 . . . . . 12 THR C . 27985 1 64 . 1 . 1 12 12 THR CA C 13 60.706 0.3 . 1 . . . . . 12 THR CA . 27985 1 65 . 1 . 1 12 12 THR CB C 13 71.335 0.3 . 1 . . . . . 12 THR CB . 27985 1 66 . 1 . 1 12 12 THR N N 15 112.367 0.3 . 1 . . . . . 12 THR N . 27985 1 67 . 1 . 1 13 13 HIS H H 1 8.852 0.020 . 1 . . . . . 13 HIS H . 27985 1 68 . 1 . 1 13 13 HIS HA H 1 4.61 0.020 . 1 . . . . . 13 HIS HA . 27985 1 69 . 1 . 1 13 13 HIS C C 13 176.28 0.3 . 1 . . . . . 13 HIS C . 27985 1 70 . 1 . 1 13 13 HIS CA C 13 57.421 0.3 . 1 . . . . . 13 HIS CA . 27985 1 71 . 1 . 1 13 13 HIS CB C 13 32.017 0.3 . 1 . . . . . 13 HIS CB . 27985 1 72 . 1 . 1 13 13 HIS N N 15 123.525 0.3 . 1 . . . . . 13 HIS N . 27985 1 73 . 1 . 1 14 14 SER H H 1 8.127 0.020 . 1 . . . . . 14 SER H . 27985 1 74 . 1 . 1 14 14 SER HA H 1 4.74 0.020 . 1 . . . . . 14 SER HA . 27985 1 75 . 1 . 1 14 14 SER C C 13 174.42 0.3 . 1 . . . . . 14 SER C . 27985 1 76 . 1 . 1 14 14 SER CA C 13 59.746 0.3 . 1 . . . . . 14 SER CA . 27985 1 77 . 1 . 1 14 14 SER CB C 13 64.980 0.3 . 1 . . . . . 14 SER CB . 27985 1 78 . 1 . 1 14 14 SER N N 15 121.332 0.3 . 1 . . . . . 14 SER N . 27985 1 79 . 1 . 1 15 15 THR H H 1 6.867 0.020 . 1 . . . . . 15 THR H . 27985 1 80 . 1 . 1 15 15 THR HA H 1 4.24 0.020 . 1 . . . . . 15 THR HA . 27985 1 81 . 1 . 1 15 15 THR CA C 13 60.328 0.3 . 1 . . . . . 15 THR CA . 27985 1 82 . 1 . 1 15 15 THR CB C 13 70.102 0.3 . 1 . . . . . 15 THR CB . 27985 1 83 . 1 . 1 15 15 THR N N 15 118.837 0.3 . 1 . . . . . 15 THR N . 27985 1 84 . 1 . 1 17 17 PHE H H 1 5.860 0.020 . 1 . . . . . 17 PHE H . 27985 1 85 . 1 . 1 17 17 PHE HA H 1 4.80 0.020 . 1 . . . . . 17 PHE HA . 27985 1 86 . 1 . 1 17 17 PHE C C 13 174.61 0.3 . 1 . . . . . 17 PHE C . 27985 1 87 . 1 . 1 17 17 PHE CA C 13 54.511 0.3 . 1 . . . . . 17 PHE CA . 27985 1 88 . 1 . 1 17 17 PHE CB C 13 41.501 0.3 . 1 . . . . . 17 PHE CB . 27985 1 89 . 1 . 1 17 17 PHE N N 15 114.993 0.3 . 1 . . . . . 17 PHE N . 27985 1 90 . 1 . 1 18 18 HIS H H 1 8.578 0.020 . 1 . . . . . 18 HIS H . 27985 1 91 . 1 . 1 18 18 HIS HA H 1 4.02 0.020 . 1 . . . . . 18 HIS HA . 27985 1 92 . 1 . 1 18 18 HIS CA C 13 56.158 0.3 . 1 . . . . . 18 HIS CA . 27985 1 93 . 1 . 1 18 18 HIS CB C 13 32.164 0.3 . 1 . . . . . 18 HIS CB . 27985 1 94 . 1 . 1 18 18 HIS N N 15 122.172 0.3 . 1 . . . . . 18 HIS N . 27985 1 95 . 1 . 1 20 20 LYS H H 1 11.425 0.020 . 1 . . . . . 20 LYS H . 27985 1 96 . 1 . 1 20 20 LYS HA H 1 4.33 0.020 . 1 . . . . . 20 LYS HA . 27985 1 97 . 1 . 1 20 20 LYS C C 13 177.35 0.3 . 1 . . . . . 20 LYS C . 27985 1 98 . 1 . 1 20 20 LYS CA C 13 58.309 0.3 . 1 . . . . . 20 LYS CA . 27985 1 99 . 1 . 1 20 20 LYS CB C 13 30.786 0.3 . 1 . . . . . 20 LYS CB . 27985 1 100 . 1 . 1 20 20 LYS N N 15 123.522 0.3 . 1 . . . . . 20 LYS N . 27985 1 101 . 1 . 1 21 21 TYR H H 1 7.758 0.020 . 1 . . . . . 21 TYR H . 27985 1 102 . 1 . 1 21 21 TYR HA H 1 4.62 0.020 . 1 . . . . . 21 TYR HA . 27985 1 103 . 1 . 1 21 21 TYR C C 13 175.07 0.3 . 1 . . . . . 21 TYR C . 27985 1 104 . 1 . 1 21 21 TYR CA C 13 59.345 0.3 . 1 . . . . . 21 TYR CA . 27985 1 105 . 1 . 1 21 21 TYR CB C 13 38.620 0.3 . 1 . . . . . 21 TYR CB . 27985 1 106 . 1 . 1 21 21 TYR N N 15 117.619 0.3 . 1 . . . . . 21 TYR N . 27985 1 107 . 1 . 1 22 22 ILE H H 1 7.936 0.020 . 1 . . . . . 22 ILE H . 27985 1 108 . 1 . 1 22 22 ILE HA H 1 3.50 0.020 . 1 . . . . . 22 ILE HA . 27985 1 109 . 1 . 1 22 22 ILE C C 13 173.16 0.3 . 1 . . . . . 22 ILE C . 27985 1 110 . 1 . 1 22 22 ILE CA C 13 64.106 0.3 . 1 . . . . . 22 ILE CA . 27985 1 111 . 1 . 1 22 22 ILE CB C 13 38.678 0.3 . 1 . . . . . 22 ILE CB . 27985 1 112 . 1 . 1 22 22 ILE N N 15 119.472 0.3 . 1 . . . . . 22 ILE N . 27985 1 113 . 1 . 1 23 23 LYS H H 1 8.687 0.020 . 1 . . . . . 23 LYS H . 27985 1 114 . 1 . 1 23 23 LYS HA H 1 4.25 0.020 . 1 . . . . . 23 LYS HA . 27985 1 115 . 1 . 1 23 23 LYS C C 13 175.23 0.3 . 1 . . . . . 23 LYS C . 27985 1 116 . 1 . 1 23 23 LYS CA C 13 57.011 0.3 . 1 . . . . . 23 LYS CA . 27985 1 117 . 1 . 1 23 23 LYS CB C 13 33.852 0.3 . 1 . . . . . 23 LYS CB . 27985 1 118 . 1 . 1 23 23 LYS N N 15 125.711 0.3 . 1 . . . . . 23 LYS N . 27985 1 119 . 1 . 1 24 24 GLU H H 1 7.735 0.020 . 1 . . . . . 24 GLU H . 27985 1 120 . 1 . 1 24 24 GLU HA H 1 5.42 0.020 . 1 . . . . . 24 GLU HA . 27985 1 121 . 1 . 1 24 24 GLU C C 13 172.95 0.3 . 1 . . . . . 24 GLU C . 27985 1 122 . 1 . 1 24 24 GLU CA C 13 54.331 0.3 . 1 . . . . . 24 GLU CA . 27985 1 123 . 1 . 1 24 24 GLU CB C 13 33.984 0.3 . 1 . . . . . 24 GLU CB . 27985 1 124 . 1 . 1 24 24 GLU N N 15 116.641 0.3 . 1 . . . . . 24 GLU N . 27985 1 125 . 1 . 1 25 25 LEU H H 1 9.049 0.020 . 1 . . . . . 25 LEU H . 27985 1 126 . 1 . 1 25 25 LEU HA H 1 4.60 0.020 . 1 . . . . . 25 LEU HA . 27985 1 127 . 1 . 1 25 25 LEU C C 13 173.45 0.3 . 1 . . . . . 25 LEU C . 27985 1 128 . 1 . 1 25 25 LEU CA C 13 53.986 0.3 . 1 . . . . . 25 LEU CA . 27985 1 129 . 1 . 1 25 25 LEU CB C 13 47.421 0.3 . 1 . . . . . 25 LEU CB . 27985 1 130 . 1 . 1 25 25 LEU N N 15 124.605 0.3 . 1 . . . . . 25 LEU N . 27985 1 131 . 1 . 1 26 26 ARG H H 1 9.043 0.020 . 1 . . . . . 26 ARG H . 27985 1 132 . 1 . 1 26 26 ARG HA H 1 5.58 0.020 . 1 . . . . . 26 ARG HA . 27985 1 133 . 1 . 1 26 26 ARG C C 13 174.23 0.3 . 1 . . . . . 26 ARG C . 27985 1 134 . 1 . 1 26 26 ARG CA C 13 54.715 0.3 . 1 . . . . . 26 ARG CA . 27985 1 135 . 1 . 1 26 26 ARG CB C 13 33.827 0.3 . 1 . . . . . 26 ARG CB . 27985 1 136 . 1 . 1 26 26 ARG N N 15 126.694 0.3 . 1 . . . . . 26 ARG N . 27985 1 137 . 1 . 1 27 27 VAL H H 1 9.368 0.020 . 1 . . . . . 27 VAL H . 27985 1 138 . 1 . 1 27 27 VAL HA H 1 4.90 0.020 . 1 . . . . . 27 VAL HA . 27985 1 139 . 1 . 1 27 27 VAL C C 13 174.43 0.3 . 1 . . . . . 27 VAL C . 27985 1 140 . 1 . 1 27 27 VAL CA C 13 61.180 0.3 . 1 . . . . . 27 VAL CA . 27985 1 141 . 1 . 1 27 27 VAL CB C 13 33.885 0.3 . 1 . . . . . 27 VAL CB . 27985 1 142 . 1 . 1 27 27 VAL N N 15 124.398 0.3 . 1 . . . . . 27 VAL N . 27985 1 143 . 1 . 1 28 28 ILE H H 1 9.468 0.020 . 1 . . . . . 28 ILE H . 27985 1 144 . 1 . 1 28 28 ILE C C 13 176.83 0.3 . 1 . . . . . 28 ILE C . 27985 1 145 . 1 . 1 28 28 ILE CA C 13 61.107 0.3 . 1 . . . . . 28 ILE CA . 27985 1 146 . 1 . 1 28 28 ILE CB C 13 40.053 0.3 . 1 . . . . . 28 ILE CB . 27985 1 147 . 1 . 1 28 28 ILE N N 15 127.907 0.3 . 1 . . . . . 28 ILE N . 27985 1 148 . 1 . 1 29 29 ASP H H 1 8.581 0.020 . 1 . . . . . 29 ASP H . 27985 1 149 . 1 . 1 29 29 ASP HA H 1 4.78 0.020 . 1 . . . . . 29 ASP HA . 27985 1 150 . 1 . 1 29 29 ASP C C 13 177.39 0.3 . 1 . . . . . 29 ASP C . 27985 1 151 . 1 . 1 29 29 ASP CA C 13 54.389 0.3 . 1 . . . . . 29 ASP CA . 27985 1 152 . 1 . 1 29 29 ASP CB C 13 41.646 0.3 . 1 . . . . . 29 ASP CB . 27985 1 153 . 1 . 1 29 29 ASP N N 15 125.711 0.3 . 1 . . . . . 29 ASP N . 27985 1 154 . 1 . 1 30 30 SER H H 1 8.477 0.020 . 1 . . . . . 30 SER H . 27985 1 155 . 1 . 1 30 30 SER HA H 1 4.09 0.020 . 1 . . . . . 30 SER HA . 27985 1 156 . 1 . 1 30 30 SER C C 13 173.44 0.3 . 1 . . . . . 30 SER C . 27985 1 157 . 1 . 1 30 30 SER CA C 13 58.369 0.3 . 1 . . . . . 30 SER CA . 27985 1 158 . 1 . 1 30 30 SER CB C 13 64.903 0.3 . 1 . . . . . 30 SER CB . 27985 1 159 . 1 . 1 30 30 SER N N 15 118.658 0.3 . 1 . . . . . 30 SER N . 27985 1 160 . 1 . 1 31 31 GLY H H 1 8.039 0.020 . 1 . . . . . 31 GLY H . 27985 1 161 . 1 . 1 31 31 GLY HA2 H 1 4.69 0.020 . 1 . . . . . 31 GLY HA . 27985 1 162 . 1 . 1 31 31 GLY HA3 H 1 4.69 0.020 . 1 . . . . . 31 GLY HA . 27985 1 163 . 1 . 1 31 31 GLY CA C 13 45.841 0.3 . 1 . . . . . 31 GLY CA . 27985 1 164 . 1 . 1 31 31 GLY N N 15 106.119 0.3 . 1 . . . . . 31 GLY N . 27985 1 165 . 1 . 1 33 33 HIS H H 1 8.156 0.020 . 1 . . . . . 33 HIS H . 27985 1 166 . 1 . 1 33 33 HIS HA H 1 4.20 0.020 . 1 . . . . . 33 HIS HA . 27985 1 167 . 1 . 1 33 33 HIS C C 13 173.98 0.3 . 1 . . . . . 33 HIS C . 27985 1 168 . 1 . 1 33 33 HIS CA C 13 56.499 0.3 . 1 . . . . . 33 HIS CA . 27985 1 169 . 1 . 1 33 33 HIS CB C 13 30.512 0.3 . 1 . . . . . 33 HIS CB . 27985 1 170 . 1 . 1 33 33 HIS N N 15 111.785 0.3 . 1 . . . . . 33 HIS N . 27985 1 171 . 1 . 1 34 34 CYS H H 1 6.465 0.020 . 1 . . . . . 34 CYS H . 27985 1 172 . 1 . 1 34 34 CYS HA H 1 4.37 0.020 . 1 . . . . . 34 CYS HA . 27985 1 173 . 1 . 1 34 34 CYS C C 13 172.61 0.3 . 1 . . . . . 34 CYS C . 27985 1 174 . 1 . 1 34 34 CYS CA C 13 57.282 0.3 . 1 . . . . . 34 CYS CA . 27985 1 175 . 1 . 1 34 34 CYS CB C 13 41.936 0.3 . 1 . . . . . 34 CYS CB . 27985 1 176 . 1 . 1 34 34 CYS N N 15 116.524 0.3 . 1 . . . . . 34 CYS N . 27985 1 177 . 1 . 1 35 35 GLU H H 1 9.187 0.020 . 1 . . . . . 35 GLU H . 27985 1 178 . 1 . 1 35 35 GLU HA H 1 4.05 0.020 . 1 . . . . . 35 GLU HA . 27985 1 179 . 1 . 1 35 35 GLU C C 13 175.07 0.3 . 1 . . . . . 35 GLU C . 27985 1 180 . 1 . 1 35 35 GLU CA C 13 58.594 0.3 . 1 . . . . . 35 GLU CA . 27985 1 181 . 1 . 1 35 35 GLU CB C 13 29.338 0.3 . 1 . . . . . 35 GLU CB . 27985 1 182 . 1 . 1 35 35 GLU N N 15 127.693 0.3 . 1 . . . . . 35 GLU N . 27985 1 183 . 1 . 1 36 36 ASN H H 1 7.444 0.020 . 1 . . . . . 36 ASN H . 27985 1 184 . 1 . 1 36 36 ASN HA H 1 5.02 0.020 . 1 . . . . . 36 ASN HA . 27985 1 185 . 1 . 1 36 36 ASN C C 13 175.18 0.3 . 1 . . . . . 36 ASN C . 27985 1 186 . 1 . 1 36 36 ASN CA C 13 51.687 0.3 . 1 . . . . . 36 ASN CA . 27985 1 187 . 1 . 1 36 36 ASN CB C 13 41.357 0.3 . 1 . . . . . 36 ASN CB . 27985 1 188 . 1 . 1 36 36 ASN N N 15 115.865 0.3 . 1 . . . . . 36 ASN N . 27985 1 189 . 1 . 1 37 37 SER H H 1 8.589 0.020 . 1 . . . . . 37 SER H . 27985 1 190 . 1 . 1 37 37 SER HA H 1 4.62 0.020 . 1 . . . . . 37 SER HA . 27985 1 191 . 1 . 1 37 37 SER C C 13 173.54 0.3 . 1 . . . . . 37 SER C . 27985 1 192 . 1 . 1 37 37 SER CA C 13 58.529 0.3 . 1 . . . . . 37 SER CA . 27985 1 193 . 1 . 1 37 37 SER CB C 13 64.057 0.3 . 1 . . . . . 37 SER CB . 27985 1 194 . 1 . 1 37 37 SER N N 15 118.054 0.3 . 1 . . . . . 37 SER N . 27985 1 195 . 1 . 1 38 38 GLU H H 1 8.687 0.020 . 1 . . . . . 38 GLU H . 27985 1 196 . 1 . 1 38 38 GLU HA H 1 4.80 0.020 . 1 . . . . . 38 GLU HA . 27985 1 197 . 1 . 1 38 38 GLU C C 13 174.68 0.3 . 1 . . . . . 38 GLU C . 27985 1 198 . 1 . 1 38 38 GLU CA C 13 56.215 0.3 . 1 . . . . . 38 GLU CA . 27985 1 199 . 1 . 1 38 38 GLU CB C 13 34.205 0.3 . 1 . . . . . 38 GLU CB . 27985 1 200 . 1 . 1 38 38 GLU N N 15 120.252 0.3 . 1 . . . . . 38 GLU N . 27985 1 201 . 1 . 1 39 39 ILE H H 1 8.417 0.020 . 1 . . . . . 39 ILE H . 27985 1 202 . 1 . 1 39 39 ILE HA H 1 4.92 0.020 . 1 . . . . . 39 ILE HA . 27985 1 203 . 1 . 1 39 39 ILE C C 13 174.11 0.3 . 1 . . . . . 39 ILE C . 27985 1 204 . 1 . 1 39 39 ILE CA C 13 60.666 0.3 . 1 . . . . . 39 ILE CA . 27985 1 205 . 1 . 1 39 39 ILE CB C 13 39.981 0.3 . 1 . . . . . 39 ILE CB . 27985 1 206 . 1 . 1 39 39 ILE N N 15 120.666 0.3 . 1 . . . . . 39 ILE N . 27985 1 207 . 1 . 1 40 40 ILE H H 1 9.186 0.020 . 1 . . . . . 40 ILE H . 27985 1 208 . 1 . 1 40 40 ILE HA H 1 4.78 0.020 . 1 . . . . . 40 ILE HA . 27985 1 209 . 1 . 1 40 40 ILE C C 13 176.71 0.3 . 1 . . . . . 40 ILE C . 27985 1 210 . 1 . 1 40 40 ILE CA C 13 58.590 0.3 . 1 . . . . . 40 ILE CA . 27985 1 211 . 1 . 1 40 40 ILE CB C 13 39.193 0.3 . 1 . . . . . 40 ILE CB . 27985 1 212 . 1 . 1 40 40 ILE N N 15 127.726 0.3 . 1 . . . . . 40 ILE N . 27985 1 213 . 1 . 1 41 41 VAL H H 1 9.227 0.020 . 1 . . . . . 41 VAL H . 27985 1 214 . 1 . 1 41 41 VAL HA H 1 5.08 0.020 . 1 . . . . . 41 VAL HA . 27985 1 215 . 1 . 1 41 41 VAL C C 13 173.95 0.3 . 1 . . . . . 41 VAL C . 27985 1 216 . 1 . 1 41 41 VAL CA C 13 58.725 0.3 . 1 . . . . . 41 VAL CA . 27985 1 217 . 1 . 1 41 41 VAL CB C 13 34.334 0.3 . 1 . . . . . 41 VAL CB . 27985 1 218 . 1 . 1 41 41 VAL N N 15 122.429 0.3 . 1 . . . . . 41 VAL N . 27985 1 219 . 1 . 1 42 42 LYS H H 1 8.615 0.020 . 1 . . . . . 42 LYS H . 27985 1 220 . 1 . 1 42 42 LYS HA H 1 4.89 0.020 . 1 . . . . . 42 LYS HA . 27985 1 221 . 1 . 1 42 42 LYS C C 13 176.07 0.3 . 1 . . . . . 42 LYS C . 27985 1 222 . 1 . 1 42 42 LYS CA C 13 54.603 0.3 . 1 . . . . . 42 LYS CA . 27985 1 223 . 1 . 1 42 42 LYS CB C 13 34.401 0.3 . 1 . . . . . 42 LYS CB . 27985 1 224 . 1 . 1 42 42 LYS N N 15 123.209 0.3 . 1 . . . . . 42 LYS N . 27985 1 225 . 1 . 1 43 43 LEU H H 1 8.795 0.020 . 1 . . . . . 43 LEU H . 27985 1 226 . 1 . 1 43 43 LEU HA H 1 5.02 0.020 . 1 . . . . . 43 LEU HA . 27985 1 227 . 1 . 1 43 43 LEU C C 13 179.79 0.3 . 1 . . . . . 43 LEU C . 27985 1 228 . 1 . 1 43 43 LEU CA C 13 53.846 0.3 . 1 . . . . . 43 LEU CA . 27985 1 229 . 1 . 1 43 43 LEU CB C 13 42.008 0.3 . 1 . . . . . 43 LEU CB . 27985 1 230 . 1 . 1 43 43 LEU N N 15 125.163 0.3 . 1 . . . . . 43 LEU N . 27985 1 231 . 1 . 1 44 44 PHE H H 1 8.687 0.020 . 1 . . . . . 44 PHE H . 27985 1 232 . 1 . 1 44 44 PHE HA H 1 4.80 0.020 . 1 . . . . . 44 PHE HA . 27985 1 233 . 1 . 1 44 44 PHE C C 13 176.39 0.3 . 1 . . . . . 44 PHE C . 27985 1 234 . 1 . 1 44 44 PHE CA C 13 62.731 0.3 . 1 . . . . . 44 PHE CA . 27985 1 235 . 1 . 1 44 44 PHE CB C 13 39.273 0.3 . 1 . . . . . 44 PHE CB . 27985 1 236 . 1 . 1 44 44 PHE N N 15 120.259 0.3 . 1 . . . . . 44 PHE N . 27985 1 237 . 1 . 1 45 45 ASN H H 1 7.505 0.020 . 1 . . . . . 45 ASN H . 27985 1 238 . 1 . 1 45 45 ASN HA H 1 4.35 0.020 . 1 . . . . . 45 ASN HA . 27985 1 239 . 1 . 1 45 45 ASN C C 13 176.00 0.3 . 1 . . . . . 45 ASN C . 27985 1 240 . 1 . 1 45 45 ASN CA C 13 52.643 0.3 . 1 . . . . . 45 ASN CA . 27985 1 241 . 1 . 1 45 45 ASN CB C 13 37.029 0.3 . 1 . . . . . 45 ASN CB . 27985 1 242 . 1 . 1 45 45 ASN N N 15 115.219 0.3 . 1 . . . . . 45 ASN N . 27985 1 243 . 1 . 1 46 46 GLY H H 1 7.959 0.020 . 1 . . . . . 46 GLY H . 27985 1 244 . 1 . 1 46 46 GLY HA2 H 1 4.23 0.020 . 1 . . . . . 46 GLY HA . 27985 1 245 . 1 . 1 46 46 GLY HA3 H 1 4.23 0.020 . 1 . . . . . 46 GLY HA . 27985 1 246 . 1 . 1 46 46 GLY C C 13 174.25 0.3 . 1 . . . . . 46 GLY C . 27985 1 247 . 1 . 1 46 46 GLY CA C 13 45.008 0.3 . 1 . . . . . 46 GLY CA . 27985 1 248 . 1 . 1 46 46 GLY N N 15 107.657 0.3 . 1 . . . . . 46 GLY N . 27985 1 249 . 1 . 1 47 47 ASN H H 1 7.944 0.020 . 1 . . . . . 47 ASN H . 27985 1 250 . 1 . 1 47 47 ASN HA H 1 4.44 0.020 . 1 . . . . . 47 ASN HA . 27985 1 251 . 1 . 1 47 47 ASN C C 13 173.63 0.3 . 1 . . . . . 47 ASN C . 27985 1 252 . 1 . 1 47 47 ASN CA C 13 53.753 0.3 . 1 . . . . . 47 ASN CA . 27985 1 253 . 1 . 1 47 47 ASN CB C 13 38.519 0.3 . 1 . . . . . 47 ASN CB . 27985 1 254 . 1 . 1 47 47 ASN N N 15 119.690 0.3 . 1 . . . . . 47 ASN N . 27985 1 255 . 1 . 1 48 48 GLU H H 1 8.335 0.020 . 1 . . . . . 48 GLU H . 27985 1 256 . 1 . 1 48 48 GLU HA H 1 4.29 0.020 . 1 . . . . . 48 GLU HA . 27985 1 257 . 1 . 1 48 48 GLU C C 13 176.32 0.3 . 1 . . . . . 48 GLU C . 27985 1 258 . 1 . 1 48 48 GLU CA C 13 56.678 0.3 . 1 . . . . . 48 GLU CA . 27985 1 259 . 1 . 1 48 48 GLU CB C 13 29.987 0.3 . 1 . . . . . 48 GLU CB . 27985 1 260 . 1 . 1 48 48 GLU N N 15 121.566 0.3 . 1 . . . . . 48 GLU N . 27985 1 261 . 1 . 1 49 49 VAL H H 1 8.955 0.020 . 1 . . . . . 49 VAL H . 27985 1 262 . 1 . 1 49 49 VAL HA H 1 4.46 0.020 . 1 . . . . . 49 VAL HA . 27985 1 263 . 1 . 1 49 49 VAL C C 13 174.32 0.3 . 1 . . . . . 49 VAL C . 27985 1 264 . 1 . 1 49 49 VAL CA C 13 59.919 0.3 . 1 . . . . . 49 VAL CA . 27985 1 265 . 1 . 1 49 49 VAL CB C 13 35.637 0.3 . 1 . . . . . 49 VAL CB . 27985 1 266 . 1 . 1 49 49 VAL N N 15 119.046 0.3 . 1 . . . . . 49 VAL N . 27985 1 267 . 1 . 1 50 50 CYS H H 1 8.897 0.020 . 1 . . . . . 50 CYS H . 27985 1 268 . 1 . 1 50 50 CYS HA H 1 5.61 0.020 . 1 . . . . . 50 CYS HA . 27985 1 269 . 1 . 1 50 50 CYS C C 13 173.86 0.3 . 1 . . . . . 50 CYS C . 27985 1 270 . 1 . 1 50 50 CYS CA C 13 57.146 0.3 . 1 . . . . . 50 CYS CA . 27985 1 271 . 1 . 1 50 50 CYS CB C 13 48.667 0.3 . 1 . . . . . 50 CYS CB . 27985 1 272 . 1 . 1 50 50 CYS N N 15 121.996 0.3 . 1 . . . . . 50 CYS N . 27985 1 273 . 1 . 1 51 51 LEU H H 1 8.824 0.020 . 1 . . . . . 51 LEU H . 27985 1 274 . 1 . 1 51 51 LEU HA H 1 4.82 0.020 . 1 . . . . . 51 LEU HA . 27985 1 275 . 1 . 1 51 51 LEU C C 13 175.57 0.3 . 1 . . . . . 51 LEU C . 27985 1 276 . 1 . 1 51 51 LEU CA C 13 52.463 0.3 . 1 . . . . . 51 LEU CA . 27985 1 277 . 1 . 1 51 51 LEU CB C 13 44.895 0.3 . 1 . . . . . 51 LEU CB . 27985 1 278 . 1 . 1 51 51 LEU N N 15 120.794 0.3 . 1 . . . . . 51 LEU N . 27985 1 279 . 1 . 1 52 52 ASP H H 1 9.117 0.020 . 1 . . . . . 52 ASP H . 27985 1 280 . 1 . 1 52 52 ASP CA C 13 51.070 0.3 . 1 . . . . . 52 ASP CA . 27985 1 281 . 1 . 1 52 52 ASP CB C 13 44.759 0.3 . 1 . . . . . 52 ASP CB . 27985 1 282 . 1 . 1 52 52 ASP N N 15 123.740 0.3 . 1 . . . . . 52 ASP N . 27985 1 283 . 1 . 1 54 54 LYS H H 1 8.015 0.020 . 1 . . . . . 54 LYS H . 27985 1 284 . 1 . 1 54 54 LYS HA H 1 3.86 0.020 . 1 . . . . . 54 LYS HA . 27985 1 285 . 1 . 1 54 54 LYS C C 13 177.90 0.3 . 1 . . . . . 54 LYS C . 27985 1 286 . 1 . 1 54 54 LYS CA C 13 57.161 0.3 . 1 . . . . . 54 LYS CA . 27985 1 287 . 1 . 1 54 54 LYS CB C 13 31.956 0.3 . 1 . . . . . 54 LYS CB . 27985 1 288 . 1 . 1 54 54 LYS N N 15 113.248 0.3 . 1 . . . . . 54 LYS N . 27985 1 289 . 1 . 1 55 55 GLU H H 1 7.468 0.020 . 1 . . . . . 55 GLU H . 27985 1 290 . 1 . 1 55 55 GLU HA H 1 4.14 0.020 . 1 . . . . . 55 GLU HA . 27985 1 291 . 1 . 1 55 55 GLU C C 13 177.39 0.3 . 1 . . . . . 55 GLU C . 27985 1 292 . 1 . 1 55 55 GLU CA C 13 55.868 0.3 . 1 . . . . . 55 GLU CA . 27985 1 293 . 1 . 1 55 55 GLU CB C 13 30.218 0.3 . 1 . . . . . 55 GLU CB . 27985 1 294 . 1 . 1 55 55 GLU N N 15 119.260 0.3 . 1 . . . . . 55 GLU N . 27985 1 295 . 1 . 1 56 56 LYS H H 1 8.806 0.020 . 1 . . . . . 56 LYS H . 27985 1 296 . 1 . 1 56 56 LYS HA H 1 3.64 0.020 . 1 . . . . . 56 LYS HA . 27985 1 297 . 1 . 1 56 56 LYS C C 13 180.38 0.3 . 1 . . . . . 56 LYS C . 27985 1 298 . 1 . 1 56 56 LYS CA C 13 59.968 0.3 . 1 . . . . . 56 LYS CA . 27985 1 299 . 1 . 1 56 56 LYS CB C 13 30.689 0.3 . 1 . . . . . 56 LYS CB . 27985 1 300 . 1 . 1 56 56 LYS N N 15 126.257 0.3 . 1 . . . . . 56 LYS N . 27985 1 301 . 1 . 1 57 57 TRP H H 1 9.079 0.020 . 1 . . . . . 57 TRP H . 27985 1 302 . 1 . 1 57 57 TRP HA H 1 4.26 0.020 . 1 . . . . . 57 TRP HA . 27985 1 303 . 1 . 1 57 57 TRP C C 13 178.11 0.3 . 1 . . . . . 57 TRP C . 27985 1 304 . 1 . 1 57 57 TRP CA C 13 60.139 0.3 . 1 . . . . . 57 TRP CA . 27985 1 305 . 1 . 1 57 57 TRP CB C 13 26.297 0.3 . 1 . . . . . 57 TRP CB . 27985 1 306 . 1 . 1 57 57 TRP N N 15 117.875 0.3 . 1 . . . . . 57 TRP N . 27985 1 307 . 1 . 1 58 58 VAL H H 1 5.738 0.020 . 1 . . . . . 58 VAL H . 27985 1 308 . 1 . 1 58 58 VAL HA H 1 4.85 0.020 . 1 . . . . . 58 VAL HA . 27985 1 309 . 1 . 1 58 58 VAL C C 13 176.74 0.3 . 1 . . . . . 58 VAL C . 27985 1 310 . 1 . 1 58 58 VAL CA C 13 65.626 0.3 . 1 . . . . . 58 VAL CA . 27985 1 311 . 1 . 1 58 58 VAL CB C 13 30.859 0.3 . 1 . . . . . 58 VAL CB . 27985 1 312 . 1 . 1 58 58 VAL N N 15 124.400 0.3 . 1 . . . . . 58 VAL N . 27985 1 313 . 1 . 1 59 59 GLN H H 1 7.392 0.020 . 1 . . . . . 59 GLN H . 27985 1 314 . 1 . 1 59 59 GLN HA H 1 3.52 0.020 . 1 . . . . . 59 GLN HA . 27985 1 315 . 1 . 1 59 59 GLN C C 13 179.59 0.3 . 1 . . . . . 59 GLN C . 27985 1 316 . 1 . 1 59 59 GLN CA C 13 59.083 0.3 . 1 . . . . . 59 GLN CA . 27985 1 317 . 1 . 1 59 59 GLN CB C 13 26.497 0.3 . 1 . . . . . 59 GLN CB . 27985 1 318 . 1 . 1 59 59 GLN N N 15 117.503 0.3 . 1 . . . . . 59 GLN N . 27985 1 319 . 1 . 1 60 60 LYS H H 1 7.797 0.020 . 1 . . . . . 60 LYS H . 27985 1 320 . 1 . 1 60 60 LYS HA H 1 4.02 0.020 . 1 . . . . . 60 LYS HA . 27985 1 321 . 1 . 1 60 60 LYS C C 13 178.67 0.3 . 1 . . . . . 60 LYS C . 27985 1 322 . 1 . 1 60 60 LYS CA C 13 59.455 0.3 . 1 . . . . . 60 LYS CA . 27985 1 323 . 1 . 1 60 60 LYS CB C 13 32.015 0.3 . 1 . . . . . 60 LYS CB . 27985 1 324 . 1 . 1 60 60 LYS N N 15 118.155 0.3 . 1 . . . . . 60 LYS N . 27985 1 325 . 1 . 1 61 61 VAL H H 1 8.133 0.020 . 1 . . . . . 61 VAL H . 27985 1 326 . 1 . 1 61 61 VAL HA H 1 3.67 0.020 . 1 . . . . . 61 VAL HA . 27985 1 327 . 1 . 1 61 61 VAL C C 13 177.65 0.3 . 1 . . . . . 61 VAL C . 27985 1 328 . 1 . 1 61 61 VAL CA C 13 67.147 0.3 . 1 . . . . . 61 VAL CA . 27985 1 329 . 1 . 1 61 61 VAL CB C 13 31.496 0.3 . 1 . . . . . 61 VAL CB . 27985 1 330 . 1 . 1 61 61 VAL N N 15 118.049 0.3 . 1 . . . . . 61 VAL N . 27985 1 331 . 1 . 1 62 62 VAL H H 1 8.290 0.020 . 1 . . . . . 62 VAL H . 27985 1 332 . 1 . 1 62 62 VAL HA H 1 3.39 0.020 . 1 . . . . . 62 VAL HA . 27985 1 333 . 1 . 1 62 62 VAL C C 13 177.19 0.3 . 1 . . . . . 62 VAL C . 27985 1 334 . 1 . 1 62 62 VAL CA C 13 67.355 0.3 . 1 . . . . . 62 VAL CA . 27985 1 335 . 1 . 1 62 62 VAL CB C 13 31.293 0.3 . 1 . . . . . 62 VAL CB . 27985 1 336 . 1 . 1 62 62 VAL N N 15 119.040 0.3 . 1 . . . . . 62 VAL N . 27985 1 337 . 1 . 1 63 63 GLN H H 1 7.404 0.020 . 1 . . . . . 63 GLN H . 27985 1 338 . 1 . 1 63 63 GLN HA H 1 3.86 0.020 . 1 . . . . . 63 GLN HA . 27985 1 339 . 1 . 1 63 63 GLN C C 13 179.02 0.3 . 1 . . . . . 63 GLN C . 27985 1 340 . 1 . 1 63 63 GLN CA C 13 59.198 0.3 . 1 . . . . . 63 GLN CA . 27985 1 341 . 1 . 1 63 63 GLN CB C 13 28.101 0.3 . 1 . . . . . 63 GLN CB . 27985 1 342 . 1 . 1 63 63 GLN N N 15 117.405 0.3 . 1 . . . . . 63 GLN N . 27985 1 343 . 1 . 1 64 64 ILE H H 1 8.128 0.020 . 1 . . . . . 64 ILE H . 27985 1 344 . 1 . 1 64 64 ILE HA H 1 3.52 0.020 . 1 . . . . . 64 ILE HA . 27985 1 345 . 1 . 1 64 64 ILE C C 13 178.63 0.3 . 1 . . . . . 64 ILE C . 27985 1 346 . 1 . 1 64 64 ILE CA C 13 65.474 0.3 . 1 . . . . . 64 ILE CA . 27985 1 347 . 1 . 1 64 64 ILE CB C 13 38.026 0.3 . 1 . . . . . 64 ILE CB . 27985 1 348 . 1 . 1 64 64 ILE N N 15 120.452 0.3 . 1 . . . . . 64 ILE N . 27985 1 349 . 1 . 1 65 65 PHE H H 1 8.419 0.020 . 1 . . . . . 65 PHE H . 27985 1 350 . 1 . 1 65 65 PHE HA H 1 4.17 0.020 . 1 . . . . . 65 PHE HA . 27985 1 351 . 1 . 1 65 65 PHE C C 13 177.12 0.3 . 1 . . . . . 65 PHE C . 27985 1 352 . 1 . 1 65 65 PHE CA C 13 61.865 0.3 . 1 . . . . . 65 PHE CA . 27985 1 353 . 1 . 1 65 65 PHE CB C 13 39.570 0.3 . 1 . . . . . 65 PHE CB . 27985 1 354 . 1 . 1 65 65 PHE N N 15 121.667 0.3 . 1 . . . . . 65 PHE N . 27985 1 355 . 1 . 1 66 66 LEU H H 1 8.543 0.020 . 1 . . . . . 66 LEU H . 27985 1 356 . 1 . 1 66 66 LEU HA H 1 3.55 0.020 . 1 . . . . . 66 LEU HA . 27985 1 357 . 1 . 1 66 66 LEU C C 13 178.79 0.3 . 1 . . . . . 66 LEU C . 27985 1 358 . 1 . 1 66 66 LEU CA C 13 57.839 0.3 . 1 . . . . . 66 LEU CA . 27985 1 359 . 1 . 1 66 66 LEU CB C 13 41.646 0.3 . 1 . . . . . 66 LEU CB . 27985 1 360 . 1 . 1 66 66 LEU N N 15 119.437 0.3 . 1 . . . . . 66 LEU N . 27985 1 361 . 1 . 1 67 67 LYS H H 1 7.846 0.020 . 1 . . . . . 67 LYS H . 27985 1 362 . 1 . 1 67 67 LYS HA H 1 3.73 0.020 . 1 . . . . . 67 LYS HA . 27985 1 363 . 1 . 1 67 67 LYS C C 13 178.93 0.3 . 1 . . . . . 67 LYS C . 27985 1 364 . 1 . 1 67 67 LYS CA C 13 59.479 0.3 . 1 . . . . . 67 LYS CA . 27985 1 365 . 1 . 1 67 67 LYS CB C 13 31.727 0.3 . 1 . . . . . 67 LYS CB . 27985 1 366 . 1 . 1 67 67 LYS N N 15 117.721 0.3 . 1 . . . . . 67 LYS N . 27985 1 367 . 1 . 1 68 68 LYS H H 1 7.553 0.020 . 1 . . . . . 68 LYS H . 27985 1 368 . 1 . 1 68 68 LYS HA H 1 3.93 0.020 . 1 . . . . . 68 LYS HA . 27985 1 369 . 1 . 1 68 68 LYS C C 13 179.54 0.3 . 1 . . . . . 68 LYS C . 27985 1 370 . 1 . 1 68 68 LYS CA C 13 59.376 0.3 . 1 . . . . . 68 LYS CA . 27985 1 371 . 1 . 1 68 68 LYS CB C 13 31.817 0.3 . 1 . . . . . 68 LYS CB . 27985 1 372 . 1 . 1 68 68 LYS N N 15 120.027 0.3 . 1 . . . . . 68 LYS N . 27985 1 373 . 1 . 1 69 69 ALA H H 1 7.990 0.020 . 1 . . . . . 69 ALA H . 27985 1 374 . 1 . 1 69 69 ALA HA H 1 3.95 0.020 . 1 . . . . . 69 ALA HA . 27985 1 375 . 1 . 1 69 69 ALA C C 13 178.72 0.3 . 1 . . . . . 69 ALA C . 27985 1 376 . 1 . 1 69 69 ALA CA C 13 54.362 0.3 . 1 . . . . . 69 ALA CA . 27985 1 377 . 1 . 1 69 69 ALA CB C 13 17.625 0.3 . 1 . . . . . 69 ALA CB . 27985 1 378 . 1 . 1 69 69 ALA N N 15 121.750 0.3 . 1 . . . . . 69 ALA N . 27985 1 379 . 1 . 1 70 70 GLU H H 1 7.775 0.020 . 1 . . . . . 70 GLU H . 27985 1 380 . 1 . 1 70 70 GLU HA H 1 3.71 0.020 . 1 . . . . . 70 GLU HA . 27985 1 381 . 1 . 1 70 70 GLU C C 13 175.12 0.3 . 1 . . . . . 70 GLU C . 27985 1 382 . 1 . 1 70 70 GLU CA C 13 56.422 0.3 . 1 . . . . . 70 GLU CA . 27985 1 383 . 1 . 1 70 70 GLU CB C 13 29.061 0.3 . 1 . . . . . 70 GLU CB . 27985 1 384 . 1 . 1 70 70 GLU N N 15 114.348 0.3 . 1 . . . . . 70 GLU N . 27985 1 385 . 1 . 1 71 71 LYS H H 1 7.553 0.020 . 1 . . . . . 71 LYS H . 27985 1 386 . 1 . 1 71 71 LYS HA H 1 3.93 0.020 . 1 . . . . . 71 LYS HA . 27985 1 387 . 1 . 1 71 71 LYS C C 13 176.05 0.3 . 1 . . . . . 71 LYS C . 27985 1 388 . 1 . 1 71 71 LYS CA C 13 57.009 0.3 . 1 . . . . . 71 LYS CA . 27985 1 389 . 1 . 1 71 71 LYS CB C 13 30.917 0.3 . 1 . . . . . 71 LYS CB . 27985 1 390 . 1 . 1 71 71 LYS N N 15 117.394 0.3 . 1 . . . . . 71 LYS N . 27985 1 391 . 1 . 1 72 72 GLN H H 1 8.173 0.020 . 1 . . . . . 72 GLN H . 27985 1 392 . 1 . 1 72 72 GLN HA H 1 4.21 0.020 . 1 . . . . . 72 GLN HA . 27985 1 393 . 1 . 1 72 72 GLN C C 13 175.55 0.3 . 1 . . . . . 72 GLN C . 27985 1 394 . 1 . 1 72 72 GLN CA C 13 55.734 0.3 . 1 . . . . . 72 GLN CA . 27985 1 395 . 1 . 1 72 72 GLN CB C 13 29.861 0.3 . 1 . . . . . 72 GLN CB . 27985 1 396 . 1 . 1 72 72 GLN N N 15 119.143 0.3 . 1 . . . . . 72 GLN N . 27985 1 397 . 1 . 1 73 73 ASP H H 1 8.273 0.020 . 1 . . . . . 73 ASP H . 27985 1 398 . 1 . 1 73 73 ASP HA H 1 4.71 0.020 . 1 . . . . . 73 ASP HA . 27985 1 399 . 1 . 1 73 73 ASP CA C 13 52.881 0.3 . 1 . . . . . 73 ASP CA . 27985 1 400 . 1 . 1 73 73 ASP CB C 13 40.307 0.3 . 1 . . . . . 73 ASP CB . 27985 1 401 . 1 . 1 73 73 ASP N N 15 122.540 0.3 . 1 . . . . . 73 ASP N . 27985 1 stop_ save_