data_50207 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50207 _Entry.Title ; Purification of native CCL7 and its functional interaction with selected chemokine receptors ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-03-07 _Entry.Accession_date 2020-03-07 _Entry.Last_release_date 2020-03-20 _Entry.Original_release_date 2020-03-20 _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 ; Chemokine receptors form a major sub-family of G protein-coupled receptors (GPCRs) and they are involved in a number of cellular and physiological processes related to our immune response and regulation. A better structural understanding of ligand-binding, activation, signaling and regulation of chemokine receptors is very important to design potentially therapeutic interventions for human disorders arising from aberrant chemokine signaling. One of the key limitations in probing the structural details of chemokine receptors is the availability of large amounts of purified, homogenous and fully functional chemokine ligands, and the commercially available products, are not affordable for in-depth structural studies. Moreover, production of uniformly isotope-labeled chemokines, for example, suitable for NMR-based structural investigation, also remains challenging. Here, we have designed a streamlined approach to express and purify the human chemokine CCL7 as well as its 15N-, 15N/13C-, 2H/15N/13C- isotope-labeled derivatives, at milligram levels using E. coli expression system. Purified CCL7 not only maintains a well-folded three-dimensional structure as analyzed using circular dichroism and 1H/15N NMR but it also induces coupling of heterotrimeric G-proteins and b-arrestins for selected chemokine receptors in cellular system. We compared cAMP response induced by histidine tagged CCL7 and native CCL7 and found that modification of the N-terminus of CCL7 compromises its functionality. Our strategy presented here may be applicable to other chemokines and therefore, provide a potentially generic and cost-effective approach to produce chemokines in large amounts for functional and structural studies. ; _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 Marina Goncharuk . V. . . 50207 2 Debarati Roy . . . . 50207 3 Maxim Dubinnyi . A. . . 50207 4 Kirill Nadezhdin . D. . . 50207 5 Ashish Srivastava . . . . 50207 6 Mithu Baidya . . . . 50207 7 Hemlata Dwivedi-Agnihotri . . . . 50207 8 Alexander Arseniev . S. . . 50207 9 Arun Shukla . K. . . 50207 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Department of structural biology, Shemyakin-Ovchinnikov Institute of Bioorganic Chemistry of the Russian Academy of Sciences' . 50207 2 . 'Department of Biological Sciences and Bioengineering, Indian Institute of Technology, Kanpur, 208016, India' . 50207 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50207 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 80 50207 '1H chemical shifts' 513 50207 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 . . 2020-04-06 . original BMRB . 50207 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4177 'This entry was used to transfer NMR assignment' 50207 BMRB 50208 'His6-tagged human chemokine CCL7' 50207 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50207 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32145391 _Citation.DOI 10.1016/j.pep.2020.105617 _Citation.Full_citation . _Citation.Title ; Purification of native CCL7 and its functional interaction with selected chemokine receptors ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Expr. Purif.' _Citation.Journal_name_full 'Protein Expression and Purification' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _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 Marina Goncharuk . V. . . 50207 1 2 Debarati Roy . . . . 50207 1 3 Maxim Dubinnyi . A. . . 50207 1 4 Kirill Nadezhdin . D. . . 50207 1 5 Ashish Srivastava . . . . 50207 1 6 Mithu Baidya . . . . 50207 1 7 Hemlata Dwivedi-Agnihotri . . . . 50207 1 8 Alexander Arseniev . S. . . 50207 1 9 Arun Shukla . K. . . 50207 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Arrestins 50207 1 'Atypical chemokine receptors' 50207 1 'Biased agonism' 50207 1 Chemokine 50207 1 G-protein 50207 1 GPCR 50207 1 'Isotope labeling; NMR spectroscopy' 50207 1 'Recombinant protein' 50207 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50207 _Assembly.ID 1 _Assembly.Name 'Native human chemokine CCL7' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8956 _Assembly.Enzyme_commission_number . _Assembly.Details 'Native human chemokine CCL7' _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 natCCL7 1 $entity_1 . . yes native no no . . . 50207 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50207 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; QPVGINTSTTCCYRFINKKI PKQRLESYRRTTSSHCPREA VIFKTKLDKEICADPTQKWV QDFMKHLDKKTQTPKL ; _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 1 _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 1 yes SP P80098 . . . . . . . . . . . . . . . . 50207 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Chemotactic factor that attracts monocytes' 50207 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 . 50207 1 2 . PRO . 50207 1 3 . VAL . 50207 1 4 . GLY . 50207 1 5 . ILE . 50207 1 6 . ASN . 50207 1 7 . THR . 50207 1 8 . SER . 50207 1 9 . THR . 50207 1 10 . THR . 50207 1 11 . CYS . 50207 1 12 . CYS . 50207 1 13 . TYR . 50207 1 14 . ARG . 50207 1 15 . PHE . 50207 1 16 . ILE . 50207 1 17 . ASN . 50207 1 18 . LYS . 50207 1 19 . LYS . 50207 1 20 . ILE . 50207 1 21 . PRO . 50207 1 22 . LYS . 50207 1 23 . GLN . 50207 1 24 . ARG . 50207 1 25 . LEU . 50207 1 26 . GLU . 50207 1 27 . SER . 50207 1 28 . TYR . 50207 1 29 . ARG . 50207 1 30 . ARG . 50207 1 31 . THR . 50207 1 32 . THR . 50207 1 33 . SER . 50207 1 34 . SER . 50207 1 35 . HIS . 50207 1 36 . CYS . 50207 1 37 . PRO . 50207 1 38 . ARG . 50207 1 39 . GLU . 50207 1 40 . ALA . 50207 1 41 . VAL . 50207 1 42 . ILE . 50207 1 43 . PHE . 50207 1 44 . LYS . 50207 1 45 . THR . 50207 1 46 . LYS . 50207 1 47 . LEU . 50207 1 48 . ASP . 50207 1 49 . LYS . 50207 1 50 . GLU . 50207 1 51 . ILE . 50207 1 52 . CYS . 50207 1 53 . ALA . 50207 1 54 . ASP . 50207 1 55 . PRO . 50207 1 56 . THR . 50207 1 57 . GLN . 50207 1 58 . LYS . 50207 1 59 . TRP . 50207 1 60 . VAL . 50207 1 61 . GLN . 50207 1 62 . ASP . 50207 1 63 . PHE . 50207 1 64 . MET . 50207 1 65 . LYS . 50207 1 66 . HIS . 50207 1 67 . LEU . 50207 1 68 . ASP . 50207 1 69 . LYS . 50207 1 70 . LYS . 50207 1 71 . THR . 50207 1 72 . GLN . 50207 1 73 . THR . 50207 1 74 . PRO . 50207 1 75 . LYS . 50207 1 76 . LEU . 50207 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 50207 1 . PRO 2 2 50207 1 . VAL 3 3 50207 1 . GLY 4 4 50207 1 . ILE 5 5 50207 1 . ASN 6 6 50207 1 . THR 7 7 50207 1 . SER 8 8 50207 1 . THR 9 9 50207 1 . THR 10 10 50207 1 . CYS 11 11 50207 1 . CYS 12 12 50207 1 . TYR 13 13 50207 1 . ARG 14 14 50207 1 . PHE 15 15 50207 1 . ILE 16 16 50207 1 . ASN 17 17 50207 1 . LYS 18 18 50207 1 . LYS 19 19 50207 1 . ILE 20 20 50207 1 . PRO 21 21 50207 1 . LYS 22 22 50207 1 . GLN 23 23 50207 1 . ARG 24 24 50207 1 . LEU 25 25 50207 1 . GLU 26 26 50207 1 . SER 27 27 50207 1 . TYR 28 28 50207 1 . ARG 29 29 50207 1 . ARG 30 30 50207 1 . THR 31 31 50207 1 . THR 32 32 50207 1 . SER 33 33 50207 1 . SER 34 34 50207 1 . HIS 35 35 50207 1 . CYS 36 36 50207 1 . PRO 37 37 50207 1 . ARG 38 38 50207 1 . GLU 39 39 50207 1 . ALA 40 40 50207 1 . VAL 41 41 50207 1 . ILE 42 42 50207 1 . PHE 43 43 50207 1 . LYS 44 44 50207 1 . THR 45 45 50207 1 . LYS 46 46 50207 1 . LEU 47 47 50207 1 . ASP 48 48 50207 1 . LYS 49 49 50207 1 . GLU 50 50 50207 1 . ILE 51 51 50207 1 . CYS 52 52 50207 1 . ALA 53 53 50207 1 . ASP 54 54 50207 1 . PRO 55 55 50207 1 . THR 56 56 50207 1 . GLN 57 57 50207 1 . LYS 58 58 50207 1 . TRP 59 59 50207 1 . VAL 60 60 50207 1 . GLN 61 61 50207 1 . ASP 62 62 50207 1 . PHE 63 63 50207 1 . MET 64 64 50207 1 . LYS 65 65 50207 1 . HIS 66 66 50207 1 . LEU 67 67 50207 1 . ASP 68 68 50207 1 . LYS 69 69 50207 1 . LYS 70 70 50207 1 . THR 71 71 50207 1 . GLN 72 72 50207 1 . THR 73 73 50207 1 . PRO 74 74 50207 1 . LYS 75 75 50207 1 . LEU 76 76 50207 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 50207 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 50207 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 50207 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pLysS . . plasmid . . pGEMEX-1(his6) . . . 50207 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50207 _Sample.ID 1 _Sample.Name 'Native CCL7' _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 303 oK pH 5.08 (KPi 6.12 titrated by d4-AcOD) 20mM KPi 0.4mM MES 7 mM NaCl ; _Sample.Aggregate_sample_number 1 _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 'Native human chemokine CCL7' '[U-100% 15N]' . . 1 $entity_1 . . 0.45 . . mM . . . . 50207 1 2 KPi 'natural abundance' . . . . . . 20 . . mM . . . . 50207 1 3 MES 'natural abundance' . . . . . . 0.4 . . mM . . . . 50207 1 4 NaCl 'natural abundance' . . . . . . 7 . . mM . . . . 50207 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 50207 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'Water 303 K pH 5.1' _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.007 . M 50207 1 pH 5.1 . pH 50207 1 pressure 1 . atm 50207 1 temperature 303 . K 50207 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50207 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.0 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 50207 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50207 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version 1.9.1.7 _Software.DOI . _Software.Details . loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 50207 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 50207 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker Avance 700 MHz' _NMR_spectrometer.Details 'Warm probe 5 mm PATXI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 50207 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name 'Bruker Aavance III 800 MHz' _NMR_spectrometer.Details 'Cryoprobe 5 mm CPTCI' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 50207 _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 '1D 1H' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50207 1 2 '2D 1H-15N HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50207 1 3 '3D 1H-15N TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50207 1 4 '3D 1H-15N NOESY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 50207 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '1D 1H' Natural_CCL7_15N.tar.bz2 . 'Time-domain (raw spectral data)' . . 50207 1 2 '2D 1H-15N HSQC' Natural_CCL7_15N.tar.bz2 . 'Time-domain (raw spectral data)' . . 50207 1 3 '3D 1H-15N TOCSY' Natural_CCL7_15N.tar.bz2 . 'Time-domain (raw spectral data)' . . 50207 1 4 '3D 1H-15N NOESY' Natural_CCL7_15N.tar.bz2 . 'Time-domain (raw spectral data)' . . 50207 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 50207 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name chem_shift_reference_1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 water protons . . . . ppm 4.7 internal direct 1 . . . . . 50207 1 N 15 water protons . . . . ppm 4.7 internal indirect 1 . . . . . 50207 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 50207 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Chemical shifts of Native CCL7' _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '1D 1H' . . . 50207 1 2 '2D 1H-15N HSQC' . . . 50207 1 3 '3D 1H-15N TOCSY' . . . 50207 1 4 '3D 1H-15N NOESY' . . . 50207 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 2 $software_2 . . 50207 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 HE21 H 1 7.497 0.020 . 1 . . . . . 1 GLN HE21 . 50207 1 2 . 1 . 1 1 1 GLN HE22 H 1 6.830 0.020 . 1 . . . . . 1 GLN HE22 . 50207 1 3 . 1 . 1 1 1 GLN NE2 N 15 112.186 0.3 . 1 . . . . . 1 GLN NE2 . 50207 1 4 . 1 . 1 3 3 VAL H H 1 8.323 0.020 . 1 . . . . . 3 VAL H . 50207 1 5 . 1 . 1 3 3 VAL HA H 1 4.087 0.020 . 1 . . . . . 3 VAL HA . 50207 1 6 . 1 . 1 3 3 VAL HB H 1 2.061 0.020 . 1 . . . . . 3 VAL HB . 50207 1 7 . 1 . 1 3 3 VAL HG11 H 1 0.959 0.020 . 1 . . . . . 3 VAL HG1 . 50207 1 8 . 1 . 1 3 3 VAL HG12 H 1 0.959 0.020 . 1 . . . . . 3 VAL HG1 . 50207 1 9 . 1 . 1 3 3 VAL HG13 H 1 0.959 0.020 . 1 . . . . . 3 VAL HG1 . 50207 1 10 . 1 . 1 3 3 VAL HG21 H 1 0.959 0.020 . 1 . . . . . 3 VAL HG2 . 50207 1 11 . 1 . 1 3 3 VAL HG22 H 1 0.959 0.020 . 1 . . . . . 3 VAL HG2 . 50207 1 12 . 1 . 1 3 3 VAL HG23 H 1 0.959 0.020 . 1 . . . . . 3 VAL HG2 . 50207 1 13 . 1 . 1 3 3 VAL N N 15 120.777 0.3 . 1 . . . . . 3 VAL N . 50207 1 14 . 1 . 1 4 4 GLY H H 1 8.428 0.020 . 1 . . . . . 4 GLY H . 50207 1 15 . 1 . 1 4 4 GLY HA2 H 1 3.916 0.020 . 2 . . . . . 4 GLY HA2 . 50207 1 16 . 1 . 1 4 4 GLY HA3 H 1 3.998 0.020 . 2 . . . . . 4 GLY HA3 . 50207 1 17 . 1 . 1 4 4 GLY N N 15 112.338 0.3 . 1 . . . . . 4 GLY N . 50207 1 18 . 1 . 1 5 5 ILE H H 1 7.939 0.020 . 1 . . . . . 5 ILE H . 50207 1 19 . 1 . 1 5 5 ILE HA H 1 4.185 0.020 . 1 . . . . . 5 ILE HA . 50207 1 20 . 1 . 1 5 5 ILE HB H 1 1.837 0.020 . 1 . . . . . 5 ILE HB . 50207 1 21 . 1 . 1 5 5 ILE HG12 H 1 1.410 0.020 . 2 . . . . . 5 ILE HG12 . 50207 1 22 . 1 . 1 5 5 ILE HG13 H 1 1.160 0.020 . 2 . . . . . 5 ILE HG13 . 50207 1 23 . 1 . 1 5 5 ILE HG21 H 1 0.890 0.020 . 1 . . . . . 5 ILE HG2 . 50207 1 24 . 1 . 1 5 5 ILE HG22 H 1 0.890 0.020 . 1 . . . . . 5 ILE HG2 . 50207 1 25 . 1 . 1 5 5 ILE HG23 H 1 0.890 0.020 . 1 . . . . . 5 ILE HG2 . 50207 1 26 . 1 . 1 5 5 ILE HD11 H 1 0.830 0.020 . 1 . . . . . 5 ILE HD1 . 50207 1 27 . 1 . 1 5 5 ILE HD12 H 1 0.830 0.020 . 1 . . . . . 5 ILE HD1 . 50207 1 28 . 1 . 1 5 5 ILE HD13 H 1 0.830 0.020 . 1 . . . . . 5 ILE HD1 . 50207 1 29 . 1 . 1 5 5 ILE N N 15 119.629 0.3 . 1 . . . . . 5 ILE N . 50207 1 30 . 1 . 1 6 6 ASN H H 1 8.550 0.020 . 1 . . . . . 6 ASN H . 50207 1 31 . 1 . 1 6 6 ASN HA H 1 4.799 0.020 . 1 . . . . . 6 ASN HA . 50207 1 32 . 1 . 1 6 6 ASN HB2 H 1 2.859 0.020 . 2 . . . . . 6 ASN HB2 . 50207 1 33 . 1 . 1 6 6 ASN HB3 H 1 2.749 0.020 . 2 . . . . . 6 ASN HB3 . 50207 1 34 . 1 . 1 6 6 ASN HD21 H 1 7.561 0.020 . 1 . . . . . 6 ASN HD21 . 50207 1 35 . 1 . 1 6 6 ASN HD22 H 1 6.891 0.020 . 1 . . . . . 6 ASN HD22 . 50207 1 36 . 1 . 1 6 6 ASN N N 15 122.586 0.3 . 1 . . . . . 6 ASN N . 50207 1 37 . 1 . 1 6 6 ASN ND2 N 15 112.815 0.3 . 1 . . . . . 6 ASN ND2 . 50207 1 38 . 1 . 1 7 7 THR H H 1 8.156 0.020 . 1 . . . . . 7 THR H . 50207 1 39 . 1 . 1 7 7 THR HA H 1 4.350 0.020 . 1 . . . . . 7 THR HA . 50207 1 40 . 1 . 1 7 7 THR HB H 1 4.273 0.020 . 1 . . . . . 7 THR HB . 50207 1 41 . 1 . 1 7 7 THR HG21 H 1 1.157 0.020 . 1 . . . . . 7 THR HG2 . 50207 1 42 . 1 . 1 7 7 THR HG22 H 1 1.157 0.020 . 1 . . . . . 7 THR HG2 . 50207 1 43 . 1 . 1 7 7 THR HG23 H 1 1.157 0.020 . 1 . . . . . 7 THR HG2 . 50207 1 44 . 1 . 1 7 7 THR N N 15 114.510 0.3 . 1 . . . . . 7 THR N . 50207 1 45 . 1 . 1 8 8 SER H H 1 8.336 0.020 . 1 . . . . . 8 SER H . 50207 1 46 . 1 . 1 8 8 SER HA H 1 4.519 0.020 . 1 . . . . . 8 SER HA . 50207 1 47 . 1 . 1 8 8 SER HB2 H 1 3.894 0.020 . 2 . . . . . 8 SER HB2 . 50207 1 48 . 1 . 1 8 8 SER HB3 H 1 3.852 0.020 . 2 . . . . . 8 SER HB3 . 50207 1 49 . 1 . 1 8 8 SER N N 15 117.869 0.3 . 1 . . . . . 8 SER N . 50207 1 50 . 1 . 1 9 9 THR H H 1 8.454 0.020 . 1 . . . . . 9 THR H . 50207 1 51 . 1 . 1 9 9 THR HA H 1 4.331 0.020 . 1 . . . . . 9 THR HA . 50207 1 52 . 1 . 1 9 9 THR HB H 1 4.149 0.020 . 1 . . . . . 9 THR HB . 50207 1 53 . 1 . 1 9 9 THR HG21 H 1 1.131 0.020 . 1 . . . . . 9 THR HG2 . 50207 1 54 . 1 . 1 9 9 THR HG22 H 1 1.131 0.020 . 1 . . . . . 9 THR HG2 . 50207 1 55 . 1 . 1 9 9 THR HG23 H 1 1.131 0.020 . 1 . . . . . 9 THR HG2 . 50207 1 56 . 1 . 1 9 9 THR N N 15 117.029 0.3 . 1 . . . . . 9 THR N . 50207 1 57 . 1 . 1 10 10 THR H H 1 8.231 0.020 . 1 . . . . . 10 THR H . 50207 1 58 . 1 . 1 10 10 THR HA H 1 4.276 0.020 . 1 . . . . . 10 THR HA . 50207 1 59 . 1 . 1 10 10 THR HB H 1 4.125 0.020 . 1 . . . . . 10 THR HB . 50207 1 60 . 1 . 1 10 10 THR HG21 H 1 1.213 0.020 . 1 . . . . . 10 THR HG2 . 50207 1 61 . 1 . 1 10 10 THR HG22 H 1 1.213 0.020 . 1 . . . . . 10 THR HG2 . 50207 1 62 . 1 . 1 10 10 THR HG23 H 1 1.213 0.020 . 1 . . . . . 10 THR HG2 . 50207 1 63 . 1 . 1 10 10 THR N N 15 118.269 0.3 . 1 . . . . . 10 THR N . 50207 1 64 . 1 . 1 11 11 CYS H H 1 8.087 0.020 . 1 . . . . . 11 CYS H . 50207 1 65 . 1 . 1 11 11 CYS HA H 1 4.939 0.020 . 1 . . . . . 11 CYS HA . 50207 1 66 . 1 . 1 11 11 CYS HB2 H 1 2.755 0.020 . 2 . . . . . 11 CYS HB2 . 50207 1 67 . 1 . 1 11 11 CYS HB3 H 1 2.517 0.020 . 2 . . . . . 11 CYS HB3 . 50207 1 68 . 1 . 1 11 11 CYS N N 15 118.400 0.3 . 1 . . . . . 11 CYS N . 50207 1 69 . 1 . 1 12 12 CYS H H 1 8.317 0.020 . 1 . . . . . 12 CYS H . 50207 1 70 . 1 . 1 12 12 CYS HA H 1 4.592 0.020 . 1 . . . . . 12 CYS HA . 50207 1 71 . 1 . 1 12 12 CYS HB2 H 1 2.410 0.020 . 2 . . . . . 12 CYS HB2 . 50207 1 72 . 1 . 1 12 12 CYS HB3 H 1 2.663 0.020 . 2 . . . . . 12 CYS HB3 . 50207 1 73 . 1 . 1 12 12 CYS N N 15 118.645 0.3 . 1 . . . . . 12 CYS N . 50207 1 74 . 1 . 1 14 14 ARG H H 1 7.403 0.020 . 1 . . . . . 14 ARG H . 50207 1 75 . 1 . 1 14 14 ARG HA H 1 4.305 0.020 . 1 . . . . . 14 ARG HA . 50207 1 76 . 1 . 1 14 14 ARG HB2 H 1 1.750 0.020 . 2 . . . . . 14 ARG HB2 . 50207 1 77 . 1 . 1 14 14 ARG HB3 H 1 1.651 0.020 . 2 . . . . . 14 ARG HB3 . 50207 1 78 . 1 . 1 14 14 ARG HG2 H 1 1.478 0.020 . 2 . . . . . 14 ARG HG2 . 50207 1 79 . 1 . 1 14 14 ARG HG3 H 1 1.040 0.020 . 2 . . . . . 14 ARG HG3 . 50207 1 80 . 1 . 1 14 14 ARG HD2 H 1 3.175 0.020 . 1 . . . . . 14 ARG HD2 . 50207 1 81 . 1 . 1 14 14 ARG HD3 H 1 3.175 0.020 . 1 . . . . . 14 ARG HD3 . 50207 1 82 . 1 . 1 14 14 ARG HE H 1 7.180 0.020 . 1 . . . . . 14 ARG HE . 50207 1 83 . 1 . 1 14 14 ARG N N 15 118.805 0.3 . 1 . . . . . 14 ARG N . 50207 1 84 . 1 . 1 15 15 PHE H H 1 8.546 0.020 . 1 . . . . . 15 PHE H . 50207 1 85 . 1 . 1 15 15 PHE HA H 1 4.770 0.020 . 1 . . . . . 15 PHE HA . 50207 1 86 . 1 . 1 15 15 PHE HB2 H 1 2.900 0.020 . 2 . . . . . 15 PHE HB2 . 50207 1 87 . 1 . 1 15 15 PHE HB3 H 1 3.198 0.020 . 2 . . . . . 15 PHE HB3 . 50207 1 88 . 1 . 1 15 15 PHE HD1 H 1 7.030 0.020 . 1 . . . . . 15 PHE HD1 . 50207 1 89 . 1 . 1 15 15 PHE HD2 H 1 7.030 0.020 . 1 . . . . . 15 PHE HD2 . 50207 1 90 . 1 . 1 15 15 PHE HE1 H 1 7.200 0.020 . 1 . . . . . 15 PHE HE1 . 50207 1 91 . 1 . 1 15 15 PHE HE2 H 1 7.200 0.020 . 1 . . . . . 15 PHE HE2 . 50207 1 92 . 1 . 1 15 15 PHE HZ H 1 7.120 0.020 . 1 . . . . . 15 PHE HZ . 50207 1 93 . 1 . 1 15 15 PHE N N 15 121.353 0.3 . 1 . . . . . 15 PHE N . 50207 1 94 . 1 . 1 16 16 ILE H H 1 8.682 0.020 . 1 . . . . . 16 ILE H . 50207 1 95 . 1 . 1 16 16 ILE HA H 1 4.395 0.020 . 1 . . . . . 16 ILE HA . 50207 1 96 . 1 . 1 16 16 ILE HB H 1 2.164 0.020 . 1 . . . . . 16 ILE HB . 50207 1 97 . 1 . 1 16 16 ILE HG12 H 1 1.620 0.020 . 2 . . . . . 16 ILE HG12 . 50207 1 98 . 1 . 1 16 16 ILE HG13 H 1 1.730 0.020 . 2 . . . . . 16 ILE HG13 . 50207 1 99 . 1 . 1 16 16 ILE HG21 H 1 1.216 0.020 . 1 . . . . . 16 ILE HG2 . 50207 1 100 . 1 . 1 16 16 ILE HG22 H 1 1.216 0.020 . 1 . . . . . 16 ILE HG2 . 50207 1 101 . 1 . 1 16 16 ILE HG23 H 1 1.216 0.020 . 1 . . . . . 16 ILE HG2 . 50207 1 102 . 1 . 1 16 16 ILE HD11 H 1 1.050 0.020 . 1 . . . . . 16 ILE HD1 . 50207 1 103 . 1 . 1 16 16 ILE HD12 H 1 1.050 0.020 . 1 . . . . . 16 ILE HD1 . 50207 1 104 . 1 . 1 16 16 ILE HD13 H 1 1.050 0.020 . 1 . . . . . 16 ILE HD1 . 50207 1 105 . 1 . 1 16 16 ILE N N 15 121.993 0.3 . 1 . . . . . 16 ILE N . 50207 1 106 . 1 . 1 17 17 ASN H H 1 8.654 0.020 . 1 . . . . . 17 ASN H . 50207 1 107 . 1 . 1 17 17 ASN HA H 1 5.022 0.020 . 1 . . . . . 17 ASN HA . 50207 1 108 . 1 . 1 17 17 ASN HB2 H 1 2.940 0.020 . 1 . . . . . 17 ASN HB2 . 50207 1 109 . 1 . 1 17 17 ASN HB3 H 1 2.940 0.020 . 1 . . . . . 17 ASN HB3 . 50207 1 110 . 1 . 1 17 17 ASN HD21 H 1 7.651 0.020 . 1 . . . . . 17 ASN HD21 . 50207 1 111 . 1 . 1 17 17 ASN HD22 H 1 6.954 0.020 . 1 . . . . . 17 ASN HD22 . 50207 1 112 . 1 . 1 17 17 ASN N N 15 123.127 0.3 . 1 . . . . . 17 ASN N . 50207 1 113 . 1 . 1 17 17 ASN ND2 N 15 112.434 0.3 . 1 . . . . . 17 ASN ND2 . 50207 1 114 . 1 . 1 18 18 LYS H H 1 7.430 0.020 . 1 . . . . . 18 LYS H . 50207 1 115 . 1 . 1 18 18 LYS HA H 1 4.236 0.020 . 1 . . . . . 18 LYS HA . 50207 1 116 . 1 . 1 18 18 LYS HB2 H 1 1.681 0.020 . 2 . . . . . 18 LYS HB2 . 50207 1 117 . 1 . 1 18 18 LYS HB3 H 1 1.550 0.020 . 2 . . . . . 18 LYS HB3 . 50207 1 118 . 1 . 1 18 18 LYS HG2 H 1 1.290 0.020 . 1 . . . . . 18 LYS HG2 . 50207 1 119 . 1 . 1 18 18 LYS HG3 H 1 1.290 0.020 . 1 . . . . . 18 LYS HG3 . 50207 1 120 . 1 . 1 18 18 LYS HD2 H 1 1.576 0.020 . 1 . . . . . 18 LYS HD2 . 50207 1 121 . 1 . 1 18 18 LYS HD3 H 1 1.576 0.020 . 1 . . . . . 18 LYS HD3 . 50207 1 122 . 1 . 1 18 18 LYS HE2 H 1 2.950 0.020 . 1 . . . . . 18 LYS HE2 . 50207 1 123 . 1 . 1 18 18 LYS HE3 H 1 2.950 0.020 . 1 . . . . . 18 LYS HE3 . 50207 1 124 . 1 . 1 18 18 LYS N N 15 119.854 0.3 . 1 . . . . . 18 LYS N . 50207 1 125 . 1 . 1 19 19 LYS H H 1 7.705 0.020 . 1 . . . . . 19 LYS H . 50207 1 126 . 1 . 1 19 19 LYS HA H 1 2.452 0.020 . 1 . . . . . 19 LYS HA . 50207 1 127 . 1 . 1 19 19 LYS HB2 H 1 1.006 0.020 . 2 . . . . . 19 LYS HB2 . 50207 1 128 . 1 . 1 19 19 LYS HB3 H 1 0.959 0.020 . 2 . . . . . 19 LYS HB3 . 50207 1 129 . 1 . 1 19 19 LYS HG2 H 1 0.700 0.020 . 2 . . . . . 19 LYS HG2 . 50207 1 130 . 1 . 1 19 19 LYS HG3 H 1 0.558 0.020 . 2 . . . . . 19 LYS HG3 . 50207 1 131 . 1 . 1 19 19 LYS HD2 H 1 1.323 0.020 . 1 . . . . . 19 LYS HD2 . 50207 1 132 . 1 . 1 19 19 LYS HD3 H 1 1.323 0.020 . 1 . . . . . 19 LYS HD3 . 50207 1 133 . 1 . 1 19 19 LYS HE2 H 1 2.731 0.020 . 1 . . . . . 19 LYS HE2 . 50207 1 134 . 1 . 1 19 19 LYS HE3 H 1 2.731 0.020 . 1 . . . . . 19 LYS HE3 . 50207 1 135 . 1 . 1 19 19 LYS N N 15 120.750 0.3 . 1 . . . . . 19 LYS N . 50207 1 136 . 1 . 1 22 22 LYS H H 1 8.291 0.020 . 1 . . . . . 22 LYS H . 50207 1 137 . 1 . 1 22 22 LYS HA H 1 3.280 0.020 . 1 . . . . . 22 LYS HA . 50207 1 138 . 1 . 1 22 22 LYS HB2 H 1 1.332 0.020 . 2 . . . . . 22 LYS HB2 . 50207 1 139 . 1 . 1 22 22 LYS HB3 H 1 1.222 0.020 . 2 . . . . . 22 LYS HB3 . 50207 1 140 . 1 . 1 22 22 LYS HG2 H 1 0.647 0.020 . 2 . . . . . 22 LYS HG2 . 50207 1 141 . 1 . 1 22 22 LYS HG3 H 1 0.834 0.020 . 2 . . . . . 22 LYS HG3 . 50207 1 142 . 1 . 1 22 22 LYS HD2 H 1 1.090 0.020 . 2 . . . . . 22 LYS HD2 . 50207 1 143 . 1 . 1 22 22 LYS HD3 H 1 1.172 0.020 . 2 . . . . . 22 LYS HD3 . 50207 1 144 . 1 . 1 22 22 LYS HE2 H 1 2.309 0.020 . 1 . . . . . 22 LYS HE2 . 50207 1 145 . 1 . 1 22 22 LYS HE3 H 1 2.309 0.020 . 1 . . . . . 22 LYS HE3 . 50207 1 146 . 1 . 1 22 22 LYS N N 15 124.477 0.3 . 1 . . . . . 22 LYS N . 50207 1 147 . 1 . 1 23 23 GLN H H 1 8.608 0.020 . 1 . . . . . 23 GLN H . 50207 1 148 . 1 . 1 23 23 GLN HA H 1 4.159 0.020 . 1 . . . . . 23 GLN HA . 50207 1 149 . 1 . 1 23 23 GLN HB2 H 1 2.036 0.020 . 1 . . . . . 23 GLN HB2 . 50207 1 150 . 1 . 1 23 23 GLN HB3 H 1 2.036 0.020 . 1 . . . . . 23 GLN HB3 . 50207 1 151 . 1 . 1 23 23 GLN HG2 H 1 2.430 0.020 . 2 . . . . . 23 GLN HG2 . 50207 1 152 . 1 . 1 23 23 GLN HG3 H 1 2.370 0.020 . 2 . . . . . 23 GLN HG3 . 50207 1 153 . 1 . 1 23 23 GLN HE21 H 1 7.556 0.020 . 1 . . . . . 23 GLN HE21 . 50207 1 154 . 1 . 1 23 23 GLN HE22 H 1 6.886 0.020 . 1 . . . . . 23 GLN HE22 . 50207 1 155 . 1 . 1 23 23 GLN N N 15 116.301 0.3 . 1 . . . . . 23 GLN N . 50207 1 156 . 1 . 1 23 23 GLN NE2 N 15 111.200 0.3 . 1 . . . . . 23 GLN NE2 . 50207 1 157 . 1 . 1 24 24 ARG H H 1 7.782 0.020 . 1 . . . . . 24 ARG H . 50207 1 158 . 1 . 1 24 24 ARG HA H 1 4.297 0.020 . 1 . . . . . 24 ARG HA . 50207 1 159 . 1 . 1 24 24 ARG HB2 H 1 2.043 0.020 . 2 . . . . . 24 ARG HB2 . 50207 1 160 . 1 . 1 24 24 ARG HB3 H 1 1.770 0.020 . 2 . . . . . 24 ARG HB3 . 50207 1 161 . 1 . 1 24 24 ARG HG2 H 1 1.674 0.020 . 1 . . . . . 24 ARG HG2 . 50207 1 162 . 1 . 1 24 24 ARG HG3 H 1 1.674 0.020 . 1 . . . . . 24 ARG HG3 . 50207 1 163 . 1 . 1 24 24 ARG HD2 H 1 3.130 0.020 . 2 . . . . . 24 ARG HD2 . 50207 1 164 . 1 . 1 24 24 ARG HD3 H 1 3.190 0.020 . 2 . . . . . 24 ARG HD3 . 50207 1 165 . 1 . 1 24 24 ARG HE H 1 7.171 0.020 . 1 . . . . . 24 ARG HE . 50207 1 166 . 1 . 1 24 24 ARG N N 15 116.254 0.3 . 1 . . . . . 24 ARG N . 50207 1 167 . 1 . 1 24 24 ARG NE N 15 84.565 0.3 . 1 . . . . . 24 ARG NE . 50207 1 168 . 1 . 1 25 25 LEU H H 1 7.525 0.020 . 1 . . . . . 25 LEU H . 50207 1 169 . 1 . 1 25 25 LEU HA H 1 4.278 0.020 . 1 . . . . . 25 LEU HA . 50207 1 170 . 1 . 1 25 25 LEU HB2 H 1 1.885 0.020 . 2 . . . . . 25 LEU HB2 . 50207 1 171 . 1 . 1 25 25 LEU HB3 H 1 1.260 0.020 . 2 . . . . . 25 LEU HB3 . 50207 1 172 . 1 . 1 25 25 LEU HG H 1 1.546 0.020 . 1 . . . . . 25 LEU HG . 50207 1 173 . 1 . 1 25 25 LEU HD11 H 1 0.234 0.020 . 2 . . . . . 25 LEU HD1 . 50207 1 174 . 1 . 1 25 25 LEU HD12 H 1 0.234 0.020 . 2 . . . . . 25 LEU HD1 . 50207 1 175 . 1 . 1 25 25 LEU HD13 H 1 0.234 0.020 . 2 . . . . . 25 LEU HD1 . 50207 1 176 . 1 . 1 25 25 LEU HD21 H 1 0.498 0.020 . 2 . . . . . 25 LEU HD2 . 50207 1 177 . 1 . 1 25 25 LEU HD22 H 1 0.498 0.020 . 2 . . . . . 25 LEU HD2 . 50207 1 178 . 1 . 1 25 25 LEU HD23 H 1 0.498 0.020 . 2 . . . . . 25 LEU HD2 . 50207 1 179 . 1 . 1 25 25 LEU N N 15 119.038 0.3 . 1 . . . . . 25 LEU N . 50207 1 180 . 1 . 1 26 26 GLU H H 1 9.109 0.020 . 1 . . . . . 26 GLU H . 50207 1 181 . 1 . 1 26 26 GLU HA H 1 4.605 0.020 . 1 . . . . . 26 GLU HA . 50207 1 182 . 1 . 1 26 26 GLU HB2 H 1 1.909 0.020 . 2 . . . . . 26 GLU HB2 . 50207 1 183 . 1 . 1 26 26 GLU HB3 H 1 1.715 0.020 . 2 . . . . . 26 GLU HB3 . 50207 1 184 . 1 . 1 26 26 GLU HG2 H 1 2.183 0.020 . 1 . . . . . 26 GLU HG2 . 50207 1 185 . 1 . 1 26 26 GLU HG3 H 1 2.183 0.020 . 1 . . . . . 26 GLU HG3 . 50207 1 186 . 1 . 1 26 26 GLU N N 15 120.373 0.3 . 1 . . . . . 26 GLU N . 50207 1 187 . 1 . 1 27 27 SER H H 1 8.042 0.020 . 1 . . . . . 27 SER H . 50207 1 188 . 1 . 1 27 27 SER HA H 1 4.766 0.020 . 1 . . . . . 27 SER HA . 50207 1 189 . 1 . 1 27 27 SER HB2 H 1 3.984 0.020 . 2 . . . . . 27 SER HB2 . 50207 1 190 . 1 . 1 27 27 SER HB3 H 1 4.059 0.020 . 2 . . . . . 27 SER HB3 . 50207 1 191 . 1 . 1 27 27 SER N N 15 109.150 0.3 . 1 . . . . . 27 SER N . 50207 1 192 . 1 . 1 28 28 TYR H H 1 8.609 0.020 . 1 . . . . . 28 TYR H . 50207 1 193 . 1 . 1 28 28 TYR HA H 1 5.704 0.020 . 1 . . . . . 28 TYR HA . 50207 1 194 . 1 . 1 28 28 TYR HB2 H 1 2.377 0.020 . 2 . . . . . 28 TYR HB2 . 50207 1 195 . 1 . 1 28 28 TYR HB3 H 1 2.871 0.020 . 2 . . . . . 28 TYR HB3 . 50207 1 196 . 1 . 1 28 28 TYR HD1 H 1 6.770 0.020 . 1 . . . . . 28 TYR HD1 . 50207 1 197 . 1 . 1 28 28 TYR HD2 H 1 6.770 0.020 . 1 . . . . . 28 TYR HD2 . 50207 1 198 . 1 . 1 28 28 TYR HE1 H 1 6.860 0.020 . 1 . . . . . 28 TYR HE1 . 50207 1 199 . 1 . 1 28 28 TYR HE2 H 1 6.860 0.020 . 1 . . . . . 28 TYR HE2 . 50207 1 200 . 1 . 1 28 28 TYR N N 15 115.645 0.3 . 1 . . . . . 28 TYR N . 50207 1 201 . 1 . 1 29 29 ARG H H 1 8.524 0.020 . 1 . . . . . 29 ARG H . 50207 1 202 . 1 . 1 29 29 ARG HA H 1 4.551 0.020 . 1 . . . . . 29 ARG HA . 50207 1 203 . 1 . 1 29 29 ARG HB2 H 1 1.808 0.020 . 2 . . . . . 29 ARG HB2 . 50207 1 204 . 1 . 1 29 29 ARG HB3 H 1 1.670 0.020 . 2 . . . . . 29 ARG HB3 . 50207 1 205 . 1 . 1 29 29 ARG HG2 H 1 1.333 0.020 . 1 . . . . . 29 ARG HG2 . 50207 1 206 . 1 . 1 29 29 ARG HG3 H 1 1.333 0.020 . 1 . . . . . 29 ARG HG3 . 50207 1 207 . 1 . 1 29 29 ARG HD2 H 1 3.025 0.020 . 2 . . . . . 29 ARG HD2 . 50207 1 208 . 1 . 1 29 29 ARG HD3 H 1 3.151 0.020 . 2 . . . . . 29 ARG HD3 . 50207 1 209 . 1 . 1 29 29 ARG HE H 1 7.496 0.020 . 1 . . . . . 29 ARG HE . 50207 1 210 . 1 . 1 29 29 ARG N N 15 117.231 0.3 . 1 . . . . . 29 ARG N . 50207 1 211 . 1 . 1 29 29 ARG NE N 15 85.375 0.3 . 1 . . . . . 29 ARG NE . 50207 1 212 . 1 . 1 30 30 ARG H H 1 8.849 0.020 . 1 . . . . . 30 ARG H . 50207 1 213 . 1 . 1 30 30 ARG HA H 1 5.157 0.020 . 1 . . . . . 30 ARG HA . 50207 1 214 . 1 . 1 30 30 ARG HB2 H 1 1.702 0.020 . 2 . . . . . 30 ARG HB2 . 50207 1 215 . 1 . 1 30 30 ARG HB3 H 1 2.064 0.020 . 2 . . . . . 30 ARG HB3 . 50207 1 216 . 1 . 1 30 30 ARG HG2 H 1 1.775 0.020 . 2 . . . . . 30 ARG HG2 . 50207 1 217 . 1 . 1 30 30 ARG HG3 H 1 1.615 0.020 . 2 . . . . . 30 ARG HG3 . 50207 1 218 . 1 . 1 30 30 ARG HD2 H 1 3.235 0.020 . 1 . . . . . 30 ARG HD2 . 50207 1 219 . 1 . 1 30 30 ARG HD3 H 1 3.235 0.020 . 1 . . . . . 30 ARG HD3 . 50207 1 220 . 1 . 1 30 30 ARG HE H 1 7.406 0.020 . 1 . . . . . 30 ARG HE . 50207 1 221 . 1 . 1 30 30 ARG N N 15 121.064 0.3 . 1 . . . . . 30 ARG N . 50207 1 222 . 1 . 1 30 30 ARG NE N 15 84.294 0.3 . 1 . . . . . 30 ARG NE . 50207 1 223 . 1 . 1 31 31 THR H H 1 8.399 0.020 . 1 . . . . . 31 THR H . 50207 1 224 . 1 . 1 31 31 THR HA H 1 4.590 0.020 . 1 . . . . . 31 THR HA . 50207 1 225 . 1 . 1 31 31 THR HB H 1 4.557 0.020 . 1 . . . . . 31 THR HB . 50207 1 226 . 1 . 1 31 31 THR HG21 H 1 1.217 0.020 . 1 . . . . . 31 THR HG2 . 50207 1 227 . 1 . 1 31 31 THR HG22 H 1 1.217 0.020 . 1 . . . . . 31 THR HG2 . 50207 1 228 . 1 . 1 31 31 THR HG23 H 1 1.217 0.020 . 1 . . . . . 31 THR HG2 . 50207 1 229 . 1 . 1 31 31 THR N N 15 113.173 0.3 . 1 . . . . . 31 THR N . 50207 1 230 . 1 . 1 32 32 THR H H 1 8.293 0.020 . 1 . . . . . 32 THR H . 50207 1 231 . 1 . 1 32 32 THR HA H 1 4.488 0.020 . 1 . . . . . 32 THR HA . 50207 1 232 . 1 . 1 32 32 THR HB H 1 4.295 0.020 . 1 . . . . . 32 THR HB . 50207 1 233 . 1 . 1 32 32 THR HG21 H 1 1.184 0.020 . 1 . . . . . 32 THR HG2 . 50207 1 234 . 1 . 1 32 32 THR HG22 H 1 1.184 0.020 . 1 . . . . . 32 THR HG2 . 50207 1 235 . 1 . 1 32 32 THR HG23 H 1 1.184 0.020 . 1 . . . . . 32 THR HG2 . 50207 1 236 . 1 . 1 32 32 THR N N 15 113.977 0.3 . 1 . . . . . 32 THR N . 50207 1 237 . 1 . 1 33 33 SER H H 1 8.426 0.020 . 1 . . . . . 33 SER H . 50207 1 238 . 1 . 1 33 33 SER HA H 1 4.474 0.020 . 1 . . . . . 33 SER HA . 50207 1 239 . 1 . 1 33 33 SER HB2 H 1 3.990 0.020 . 2 . . . . . 33 SER HB2 . 50207 1 240 . 1 . 1 33 33 SER HB3 H 1 3.880 0.020 . 2 . . . . . 33 SER HB3 . 50207 1 241 . 1 . 1 33 33 SER N N 15 117.798 0.3 . 1 . . . . . 33 SER N . 50207 1 242 . 1 . 1 34 34 SER H H 1 8.472 0.020 . 1 . . . . . 34 SER H . 50207 1 243 . 1 . 1 34 34 SER HA H 1 4.301 0.020 . 1 . . . . . 34 SER HA . 50207 1 244 . 1 . 1 34 34 SER HB2 H 1 3.853 0.020 . 2 . . . . . 34 SER HB2 . 50207 1 245 . 1 . 1 34 34 SER HB3 H 1 3.821 0.020 . 2 . . . . . 34 SER HB3 . 50207 1 246 . 1 . 1 34 34 SER N N 15 119.106 0.3 . 1 . . . . . 34 SER N . 50207 1 247 . 1 . 1 35 35 HIS H H 1 8.113 0.020 . 1 . . . . . 35 HIS H . 50207 1 248 . 1 . 1 35 35 HIS HA H 1 4.720 0.020 . 1 . . . . . 35 HIS HA . 50207 1 249 . 1 . 1 35 35 HIS HB2 H 1 3.093 0.020 . 2 . . . . . 35 HIS HB2 . 50207 1 250 . 1 . 1 35 35 HIS HB3 H 1 3.327 0.020 . 2 . . . . . 35 HIS HB3 . 50207 1 251 . 1 . 1 35 35 HIS N N 15 116.791 0.3 . 1 . . . . . 35 HIS N . 50207 1 252 . 1 . 1 36 36 CYS H H 1 7.681 0.020 . 1 . . . . . 36 CYS H . 50207 1 253 . 1 . 1 36 36 CYS HA H 1 5.151 0.020 . 1 . . . . . 36 CYS HA . 50207 1 254 . 1 . 1 36 36 CYS HB2 H 1 2.661 0.020 . 2 . . . . . 36 CYS HB2 . 50207 1 255 . 1 . 1 36 36 CYS HB3 H 1 3.336 0.020 . 2 . . . . . 36 CYS HB3 . 50207 1 256 . 1 . 1 36 36 CYS N N 15 117.965 0.3 . 1 . . . . . 36 CYS N . 50207 1 257 . 1 . 1 38 38 ARG H H 1 7.159 0.020 . 1 . . . . . 38 ARG H . 50207 1 258 . 1 . 1 38 38 ARG HA H 1 4.527 0.020 . 1 . . . . . 38 ARG HA . 50207 1 259 . 1 . 1 38 38 ARG HB2 H 1 1.686 0.020 . 2 . . . . . 38 ARG HB2 . 50207 1 260 . 1 . 1 38 38 ARG HB3 H 1 1.866 0.020 . 2 . . . . . 38 ARG HB3 . 50207 1 261 . 1 . 1 38 38 ARG HG2 H 1 1.509 0.020 . 1 . . . . . 38 ARG HG2 . 50207 1 262 . 1 . 1 38 38 ARG HG3 H 1 1.509 0.020 . 1 . . . . . 38 ARG HG3 . 50207 1 263 . 1 . 1 38 38 ARG HD2 H 1 3.027 0.020 . 1 . . . . . 38 ARG HD2 . 50207 1 264 . 1 . 1 38 38 ARG HD3 H 1 3.027 0.020 . 1 . . . . . 38 ARG HD3 . 50207 1 265 . 1 . 1 38 38 ARG HE H 1 7.124 0.020 . 1 . . . . . 38 ARG HE . 50207 1 266 . 1 . 1 38 38 ARG N N 15 113.207 0.3 . 1 . . . . . 38 ARG N . 50207 1 267 . 1 . 1 38 38 ARG NE N 15 84.099 0.3 . 1 . . . . . 38 ARG NE . 50207 1 268 . 1 . 1 39 39 GLU H H 1 8.609 0.020 . 1 . . . . . 39 GLU H . 50207 1 269 . 1 . 1 39 39 GLU HA H 1 4.057 0.020 . 1 . . . . . 39 GLU HA . 50207 1 270 . 1 . 1 39 39 GLU HB2 H 1 1.918 0.020 . 1 . . . . . 39 GLU HB2 . 50207 1 271 . 1 . 1 39 39 GLU HB3 H 1 1.918 0.020 . 1 . . . . . 39 GLU HB3 . 50207 1 272 . 1 . 1 39 39 GLU HG2 H 1 2.290 0.020 . 2 . . . . . 39 GLU HG2 . 50207 1 273 . 1 . 1 39 39 GLU HG3 H 1 2.149 0.020 . 2 . . . . . 39 GLU HG3 . 50207 1 274 . 1 . 1 39 39 GLU N N 15 123.894 0.3 . 1 . . . . . 39 GLU N . 50207 1 275 . 1 . 1 40 40 ALA H H 1 8.088 0.020 . 1 . . . . . 40 ALA H . 50207 1 276 . 1 . 1 40 40 ALA HA H 1 4.943 0.020 . 1 . . . . . 40 ALA HA . 50207 1 277 . 1 . 1 40 40 ALA HB1 H 1 1.547 0.020 . 1 . . . . . 40 ALA HB . 50207 1 278 . 1 . 1 40 40 ALA HB2 H 1 1.547 0.020 . 1 . . . . . 40 ALA HB . 50207 1 279 . 1 . 1 40 40 ALA HB3 H 1 1.547 0.020 . 1 . . . . . 40 ALA HB . 50207 1 280 . 1 . 1 40 40 ALA N N 15 122.807 0.3 . 1 . . . . . 40 ALA N . 50207 1 281 . 1 . 1 41 41 VAL H H 1 8.403 0.020 . 1 . . . . . 41 VAL H . 50207 1 282 . 1 . 1 41 41 VAL HA H 1 4.434 0.020 . 1 . . . . . 41 VAL HA . 50207 1 283 . 1 . 1 41 41 VAL HB H 1 1.322 0.020 . 1 . . . . . 41 VAL HB . 50207 1 284 . 1 . 1 41 41 VAL HG11 H 1 0.583 0.020 . 2 . . . . . 41 VAL HG1 . 50207 1 285 . 1 . 1 41 41 VAL HG12 H 1 0.583 0.020 . 2 . . . . . 41 VAL HG1 . 50207 1 286 . 1 . 1 41 41 VAL HG13 H 1 0.583 0.020 . 2 . . . . . 41 VAL HG1 . 50207 1 287 . 1 . 1 41 41 VAL HG21 H 1 0.088 0.020 . 2 . . . . . 41 VAL HG2 . 50207 1 288 . 1 . 1 41 41 VAL HG22 H 1 0.088 0.020 . 2 . . . . . 41 VAL HG2 . 50207 1 289 . 1 . 1 41 41 VAL HG23 H 1 0.088 0.020 . 2 . . . . . 41 VAL HG2 . 50207 1 290 . 1 . 1 41 41 VAL N N 15 119.821 0.3 . 1 . . . . . 41 VAL N . 50207 1 291 . 1 . 1 42 42 ILE H H 1 8.953 0.020 . 1 . . . . . 42 ILE H . 50207 1 292 . 1 . 1 42 42 ILE HA H 1 4.909 0.020 . 1 . . . . . 42 ILE HA . 50207 1 293 . 1 . 1 42 42 ILE HB H 1 1.604 0.020 . 1 . . . . . 42 ILE HB . 50207 1 294 . 1 . 1 42 42 ILE HG12 H 1 1.410 0.020 . 2 . . . . . 42 ILE HG12 . 50207 1 295 . 1 . 1 42 42 ILE HG13 H 1 0.900 0.020 . 2 . . . . . 42 ILE HG13 . 50207 1 296 . 1 . 1 42 42 ILE HG21 H 1 0.720 0.020 . 1 . . . . . 42 ILE HG2 . 50207 1 297 . 1 . 1 42 42 ILE HG22 H 1 0.720 0.020 . 1 . . . . . 42 ILE HG2 . 50207 1 298 . 1 . 1 42 42 ILE HG23 H 1 0.720 0.020 . 1 . . . . . 42 ILE HG2 . 50207 1 299 . 1 . 1 42 42 ILE HD11 H 1 0.627 0.020 . 1 . . . . . 42 ILE HD1 . 50207 1 300 . 1 . 1 42 42 ILE HD12 H 1 0.627 0.020 . 1 . . . . . 42 ILE HD1 . 50207 1 301 . 1 . 1 42 42 ILE HD13 H 1 0.627 0.020 . 1 . . . . . 42 ILE HD1 . 50207 1 302 . 1 . 1 42 42 ILE N N 15 124.851 0.3 . 1 . . . . . 42 ILE N . 50207 1 303 . 1 . 1 43 43 PHE H H 1 9.291 0.020 . 1 . . . . . 43 PHE H . 50207 1 304 . 1 . 1 43 43 PHE HA H 1 5.284 0.020 . 1 . . . . . 43 PHE HA . 50207 1 305 . 1 . 1 43 43 PHE HB2 H 1 2.915 0.020 . 2 . . . . . 43 PHE HB2 . 50207 1 306 . 1 . 1 43 43 PHE HB3 H 1 3.100 0.020 . 2 . . . . . 43 PHE HB3 . 50207 1 307 . 1 . 1 43 43 PHE HD1 H 1 7.240 0.020 . 1 . . . . . 43 PHE HD1 . 50207 1 308 . 1 . 1 43 43 PHE HD2 H 1 7.240 0.020 . 1 . . . . . 43 PHE HD2 . 50207 1 309 . 1 . 1 43 43 PHE HE1 H 1 6.910 0.020 . 1 . . . . . 43 PHE HE1 . 50207 1 310 . 1 . 1 43 43 PHE HE2 H 1 6.910 0.020 . 1 . . . . . 43 PHE HE2 . 50207 1 311 . 1 . 1 43 43 PHE HZ H 1 7.260 0.020 . 1 . . . . . 43 PHE HZ . 50207 1 312 . 1 . 1 43 43 PHE N N 15 126.981 0.3 . 1 . . . . . 43 PHE N . 50207 1 313 . 1 . 1 44 44 LYS H H 1 8.946 0.020 . 1 . . . . . 44 LYS H . 50207 1 314 . 1 . 1 44 44 LYS HA H 1 5.325 0.020 . 1 . . . . . 44 LYS HA . 50207 1 315 . 1 . 1 44 44 LYS HB2 H 1 1.965 0.020 . 2 . . . . . 44 LYS HB2 . 50207 1 316 . 1 . 1 44 44 LYS HB3 H 1 1.816 0.020 . 2 . . . . . 44 LYS HB3 . 50207 1 317 . 1 . 1 44 44 LYS HG2 H 1 1.400 0.020 . 1 . . . . . 44 LYS HG2 . 50207 1 318 . 1 . 1 44 44 LYS HG3 H 1 1.400 0.020 . 1 . . . . . 44 LYS HG3 . 50207 1 319 . 1 . 1 44 44 LYS HD2 H 1 1.640 0.020 . 1 . . . . . 44 LYS HD2 . 50207 1 320 . 1 . 1 44 44 LYS HD3 H 1 1.640 0.020 . 1 . . . . . 44 LYS HD3 . 50207 1 321 . 1 . 1 44 44 LYS HE2 H 1 2.950 0.020 . 1 . . . . . 44 LYS HE2 . 50207 1 322 . 1 . 1 44 44 LYS HE3 H 1 2.950 0.020 . 1 . . . . . 44 LYS HE3 . 50207 1 323 . 1 . 1 44 44 LYS N N 15 122.338 0.3 . 1 . . . . . 44 LYS N . 50207 1 324 . 1 . 1 45 45 THR H H 1 9.020 0.020 . 1 . . . . . 45 THR H . 50207 1 325 . 1 . 1 45 45 THR HA H 1 5.177 0.020 . 1 . . . . . 45 THR HA . 50207 1 326 . 1 . 1 45 45 THR HB H 1 4.727 0.020 . 1 . . . . . 45 THR HB . 50207 1 327 . 1 . 1 45 45 THR HG21 H 1 1.184 0.020 . 1 . . . . . 45 THR HG2 . 50207 1 328 . 1 . 1 45 45 THR HG22 H 1 1.184 0.020 . 1 . . . . . 45 THR HG2 . 50207 1 329 . 1 . 1 45 45 THR HG23 H 1 1.184 0.020 . 1 . . . . . 45 THR HG2 . 50207 1 330 . 1 . 1 45 45 THR N N 15 116.428 0.3 . 1 . . . . . 45 THR N . 50207 1 331 . 1 . 1 46 46 LYS H H 1 8.637 0.020 . 1 . . . . . 46 LYS H . 50207 1 332 . 1 . 1 46 46 LYS HA H 1 4.174 0.020 . 1 . . . . . 46 LYS HA . 50207 1 333 . 1 . 1 46 46 LYS HB2 H 1 1.740 0.020 . 2 . . . . . 46 LYS HB2 . 50207 1 334 . 1 . 1 46 46 LYS HB3 H 1 1.976 0.020 . 2 . . . . . 46 LYS HB3 . 50207 1 335 . 1 . 1 46 46 LYS HG2 H 1 1.400 0.020 . 2 . . . . . 46 LYS HG2 . 50207 1 336 . 1 . 1 46 46 LYS HG3 H 1 1.500 0.020 . 2 . . . . . 46 LYS HG3 . 50207 1 337 . 1 . 1 46 46 LYS HD2 H 1 1.500 0.020 . 1 . . . . . 46 LYS HD2 . 50207 1 338 . 1 . 1 46 46 LYS HD3 H 1 1.500 0.020 . 1 . . . . . 46 LYS HD3 . 50207 1 339 . 1 . 1 46 46 LYS HE2 H 1 2.986 0.020 . 1 . . . . . 46 LYS HE2 . 50207 1 340 . 1 . 1 46 46 LYS HE3 H 1 2.986 0.020 . 1 . . . . . 46 LYS HE3 . 50207 1 341 . 1 . 1 46 46 LYS N N 15 119.603 0.3 . 1 . . . . . 46 LYS N . 50207 1 342 . 1 . 1 47 47 LEU H H 1 7.704 0.020 . 1 . . . . . 47 LEU H . 50207 1 343 . 1 . 1 47 47 LEU HA H 1 4.450 0.020 . 1 . . . . . 47 LEU HA . 50207 1 344 . 1 . 1 47 47 LEU HB2 H 1 1.783 0.020 . 2 . . . . . 47 LEU HB2 . 50207 1 345 . 1 . 1 47 47 LEU HB3 H 1 1.560 0.020 . 2 . . . . . 47 LEU HB3 . 50207 1 346 . 1 . 1 47 47 LEU HG H 1 1.590 0.020 . 1 . . . . . 47 LEU HG . 50207 1 347 . 1 . 1 47 47 LEU HD11 H 1 0.930 0.020 . 2 . . . . . 47 LEU HD1 . 50207 1 348 . 1 . 1 47 47 LEU HD12 H 1 0.930 0.020 . 2 . . . . . 47 LEU HD1 . 50207 1 349 . 1 . 1 47 47 LEU HD13 H 1 0.930 0.020 . 2 . . . . . 47 LEU HD1 . 50207 1 350 . 1 . 1 47 47 LEU HD21 H 1 0.870 0.020 . 2 . . . . . 47 LEU HD2 . 50207 1 351 . 1 . 1 47 47 LEU HD22 H 1 0.870 0.020 . 2 . . . . . 47 LEU HD2 . 50207 1 352 . 1 . 1 47 47 LEU HD23 H 1 0.870 0.020 . 2 . . . . . 47 LEU HD2 . 50207 1 353 . 1 . 1 47 47 LEU N N 15 117.670 0.3 . 1 . . . . . 47 LEU N . 50207 1 354 . 1 . 1 48 48 ASP H H 1 8.014 0.020 . 1 . . . . . 48 ASP H . 50207 1 355 . 1 . 1 48 48 ASP HA H 1 4.324 0.020 . 1 . . . . . 48 ASP HA . 50207 1 356 . 1 . 1 48 48 ASP HB2 H 1 2.990 0.020 . 2 . . . . . 48 ASP HB2 . 50207 1 357 . 1 . 1 48 48 ASP HB3 H 1 2.638 0.020 . 2 . . . . . 48 ASP HB3 . 50207 1 358 . 1 . 1 48 48 ASP N N 15 116.188 0.3 . 1 . . . . . 48 ASP N . 50207 1 359 . 1 . 1 49 49 LYS H H 1 7.408 0.020 . 1 . . . . . 49 LYS H . 50207 1 360 . 1 . 1 49 49 LYS HA H 1 4.550 0.020 . 1 . . . . . 49 LYS HA . 50207 1 361 . 1 . 1 49 49 LYS HB2 H 1 1.755 0.020 . 2 . . . . . 49 LYS HB2 . 50207 1 362 . 1 . 1 49 49 LYS HB3 H 1 1.835 0.020 . 2 . . . . . 49 LYS HB3 . 50207 1 363 . 1 . 1 49 49 LYS HG2 H 1 1.301 0.020 . 1 . . . . . 49 LYS HG2 . 50207 1 364 . 1 . 1 49 49 LYS HG3 H 1 1.301 0.020 . 1 . . . . . 49 LYS HG3 . 50207 1 365 . 1 . 1 49 49 LYS HD2 H 1 1.432 0.020 . 1 . . . . . 49 LYS HD2 . 50207 1 366 . 1 . 1 49 49 LYS HD3 H 1 1.432 0.020 . 1 . . . . . 49 LYS HD3 . 50207 1 367 . 1 . 1 49 49 LYS HE2 H 1 2.999 0.020 . 1 . . . . . 49 LYS HE2 . 50207 1 368 . 1 . 1 49 49 LYS HE3 H 1 2.999 0.020 . 1 . . . . . 49 LYS HE3 . 50207 1 369 . 1 . 1 49 49 LYS N N 15 117.181 0.3 . 1 . . . . . 49 LYS N . 50207 1 370 . 1 . 1 50 50 GLU H H 1 8.435 0.020 . 1 . . . . . 50 GLU H . 50207 1 371 . 1 . 1 50 50 GLU HA H 1 5.375 0.020 . 1 . . . . . 50 GLU HA . 50207 1 372 . 1 . 1 50 50 GLU HB2 H 1 1.960 0.020 . 2 . . . . . 50 GLU HB2 . 50207 1 373 . 1 . 1 50 50 GLU HB3 H 1 1.763 0.020 . 2 . . . . . 50 GLU HB3 . 50207 1 374 . 1 . 1 50 50 GLU HG2 H 1 2.000 0.020 . 2 . . . . . 50 GLU HG2 . 50207 1 375 . 1 . 1 50 50 GLU HG3 H 1 2.400 0.020 . 2 . . . . . 50 GLU HG3 . 50207 1 376 . 1 . 1 50 50 GLU N N 15 120.268 0.3 . 1 . . . . . 50 GLU N . 50207 1 377 . 1 . 1 51 51 ILE H H 1 9.155 0.020 . 1 . . . . . 51 ILE H . 50207 1 378 . 1 . 1 51 51 ILE HA H 1 4.478 0.020 . 1 . . . . . 51 ILE HA . 50207 1 379 . 1 . 1 51 51 ILE HB H 1 1.924 0.020 . 1 . . . . . 51 ILE HB . 50207 1 380 . 1 . 1 51 51 ILE HG12 H 1 1.201 0.020 . 2 . . . . . 51 ILE HG12 . 50207 1 381 . 1 . 1 51 51 ILE HG13 H 1 1.518 0.020 . 2 . . . . . 51 ILE HG13 . 50207 1 382 . 1 . 1 51 51 ILE HG21 H 1 1.109 0.020 . 1 . . . . . 51 ILE HG2 . 50207 1 383 . 1 . 1 51 51 ILE HG22 H 1 1.109 0.020 . 1 . . . . . 51 ILE HG2 . 50207 1 384 . 1 . 1 51 51 ILE HG23 H 1 1.109 0.020 . 1 . . . . . 51 ILE HG2 . 50207 1 385 . 1 . 1 51 51 ILE HD11 H 1 0.861 0.020 . 1 . . . . . 51 ILE HD1 . 50207 1 386 . 1 . 1 51 51 ILE HD12 H 1 0.861 0.020 . 1 . . . . . 51 ILE HD1 . 50207 1 387 . 1 . 1 51 51 ILE HD13 H 1 0.861 0.020 . 1 . . . . . 51 ILE HD1 . 50207 1 388 . 1 . 1 51 51 ILE N N 15 122.180 0.3 . 1 . . . . . 51 ILE N . 50207 1 389 . 1 . 1 52 52 CYS H H 1 8.841 0.020 . 1 . . . . . 52 CYS H . 50207 1 390 . 1 . 1 52 52 CYS HA H 1 5.034 0.020 . 1 . . . . . 52 CYS HA . 50207 1 391 . 1 . 1 52 52 CYS HB2 H 1 3.421 0.020 . 2 . . . . . 52 CYS HB2 . 50207 1 392 . 1 . 1 52 52 CYS HB3 H 1 2.789 0.020 . 2 . . . . . 52 CYS HB3 . 50207 1 393 . 1 . 1 52 52 CYS N N 15 125.976 0.3 . 1 . . . . . 52 CYS N . 50207 1 394 . 1 . 1 53 53 ALA H H 1 9.831 0.020 . 1 . . . . . 53 ALA H . 50207 1 395 . 1 . 1 53 53 ALA HA H 1 4.948 0.020 . 1 . . . . . 53 ALA HA . 50207 1 396 . 1 . 1 53 53 ALA HB1 H 1 1.302 0.020 . 1 . . . . . 53 ALA HB . 50207 1 397 . 1 . 1 53 53 ALA HB2 H 1 1.302 0.020 . 1 . . . . . 53 ALA HB . 50207 1 398 . 1 . 1 53 53 ALA HB3 H 1 1.302 0.020 . 1 . . . . . 53 ALA HB . 50207 1 399 . 1 . 1 53 53 ALA N N 15 127.206 0.3 . 1 . . . . . 53 ALA N . 50207 1 400 . 1 . 1 54 54 ASP H H 1 8.396 0.020 . 1 . . . . . 54 ASP H . 50207 1 401 . 1 . 1 54 54 ASP HA H 1 4.040 0.020 . 1 . . . . . 54 ASP HA . 50207 1 402 . 1 . 1 54 54 ASP HB2 H 1 2.568 0.020 . 2 . . . . . 54 ASP HB2 . 50207 1 403 . 1 . 1 54 54 ASP HB3 H 1 1.623 0.020 . 2 . . . . . 54 ASP HB3 . 50207 1 404 . 1 . 1 54 54 ASP N N 15 121.425 0.3 . 1 . . . . . 54 ASP N . 50207 1 405 . 1 . 1 56 56 THR H H 1 8.230 0.020 . 1 . . . . . 56 THR H . 50207 1 406 . 1 . 1 56 56 THR HA H 1 4.018 0.020 . 1 . . . . . 56 THR HA . 50207 1 407 . 1 . 1 56 56 THR HB H 1 4.163 0.020 . 1 . . . . . 56 THR HB . 50207 1 408 . 1 . 1 56 56 THR HG21 H 1 1.167 0.020 . 1 . . . . . 56 THR HG2 . 50207 1 409 . 1 . 1 56 56 THR HG22 H 1 1.167 0.020 . 1 . . . . . 56 THR HG2 . 50207 1 410 . 1 . 1 56 56 THR HG23 H 1 1.167 0.020 . 1 . . . . . 56 THR HG2 . 50207 1 411 . 1 . 1 56 56 THR N N 15 109.750 0.3 . 1 . . . . . 56 THR N . 50207 1 412 . 1 . 1 57 57 GLN H H 1 7.412 0.020 . 1 . . . . . 57 GLN H . 50207 1 413 . 1 . 1 57 57 GLN HA H 1 4.170 0.020 . 1 . . . . . 57 GLN HA . 50207 1 414 . 1 . 1 57 57 GLN HB2 H 1 1.611 0.020 . 2 . . . . . 57 GLN HB2 . 50207 1 415 . 1 . 1 57 57 GLN HB3 H 1 1.826 0.020 . 2 . . . . . 57 GLN HB3 . 50207 1 416 . 1 . 1 57 57 GLN HG2 H 1 2.353 0.020 . 2 . . . . . 57 GLN HG2 . 50207 1 417 . 1 . 1 57 57 GLN HG3 H 1 2.207 0.020 . 2 . . . . . 57 GLN HG3 . 50207 1 418 . 1 . 1 57 57 GLN HE21 H 1 7.359 0.020 . 1 . . . . . 57 GLN HE21 . 50207 1 419 . 1 . 1 57 57 GLN HE22 H 1 6.963 0.020 . 1 . . . . . 57 GLN HE22 . 50207 1 420 . 1 . 1 57 57 GLN N N 15 120.688 0.3 . 1 . . . . . 57 GLN N . 50207 1 421 . 1 . 1 57 57 GLN NE2 N 15 113.336 0.3 . 1 . . . . . 57 GLN NE2 . 50207 1 422 . 1 . 1 58 58 LYS H H 1 8.763 0.020 . 1 . . . . . 58 LYS H . 50207 1 423 . 1 . 1 58 58 LYS HA H 1 3.753 0.020 . 1 . . . . . 58 LYS HA . 50207 1 424 . 1 . 1 58 58 LYS HB2 H 1 1.909 0.020 . 1 . . . . . 58 LYS HB2 . 50207 1 425 . 1 . 1 58 58 LYS HB3 H 1 1.909 0.020 . 1 . . . . . 58 LYS HB3 . 50207 1 426 . 1 . 1 58 58 LYS HG2 H 1 1.449 0.020 . 1 . . . . . 58 LYS HG2 . 50207 1 427 . 1 . 1 58 58 LYS HG3 H 1 1.449 0.020 . 1 . . . . . 58 LYS HG3 . 50207 1 428 . 1 . 1 58 58 LYS HD2 H 1 1.726 0.020 . 2 . . . . . 58 LYS HD2 . 50207 1 429 . 1 . 1 58 58 LYS HD3 H 1 1.618 0.020 . 2 . . . . . 58 LYS HD3 . 50207 1 430 . 1 . 1 58 58 LYS HE2 H 1 3.028 0.020 . 1 . . . . . 58 LYS HE2 . 50207 1 431 . 1 . 1 58 58 LYS HE3 H 1 3.028 0.020 . 1 . . . . . 58 LYS HE3 . 50207 1 432 . 1 . 1 58 58 LYS N N 15 126.026 0.3 . 1 . . . . . 58 LYS N . 50207 1 433 . 1 . 1 59 59 TRP H H 1 8.271 0.020 . 1 . . . . . 59 TRP H . 50207 1 434 . 1 . 1 59 59 TRP HA H 1 4.282 0.020 . 1 . . . . . 59 TRP HA . 50207 1 435 . 1 . 1 59 59 TRP HB2 H 1 3.050 0.020 . 2 . . . . . 59 TRP HB2 . 50207 1 436 . 1 . 1 59 59 TRP HB3 H 1 3.010 0.020 . 2 . . . . . 59 TRP HB3 . 50207 1 437 . 1 . 1 59 59 TRP HD1 H 1 7.580 0.020 . 1 . . . . . 59 TRP HD1 . 50207 1 438 . 1 . 1 59 59 TRP HE1 H 1 10.009 0.020 . 1 . . . . . 59 TRP HE1 . 50207 1 439 . 1 . 1 59 59 TRP HE3 H 1 6.350 0.020 . 1 . . . . . 59 TRP HE3 . 50207 1 440 . 1 . 1 59 59 TRP HZ2 H 1 7.380 0.020 . 1 . . . . . 59 TRP HZ2 . 50207 1 441 . 1 . 1 59 59 TRP HZ3 H 1 6.510 0.020 . 1 . . . . . 59 TRP HZ3 . 50207 1 442 . 1 . 1 59 59 TRP HH2 H 1 6.940 0.020 . 1 . . . . . 59 TRP HH2 . 50207 1 443 . 1 . 1 59 59 TRP N N 15 115.553 0.3 . 1 . . . . . 59 TRP N . 50207 1 444 . 1 . 1 59 59 TRP NE1 N 15 129.477 0.3 . 1 . . . . . 59 TRP NE1 . 50207 1 445 . 1 . 1 60 60 VAL H H 1 5.691 0.020 . 1 . . . . . 60 VAL H . 50207 1 446 . 1 . 1 60 60 VAL HA H 1 2.774 0.020 . 1 . . . . . 60 VAL HA . 50207 1 447 . 1 . 1 60 60 VAL HB H 1 1.766 0.020 . 1 . . . . . 60 VAL HB . 50207 1 448 . 1 . 1 60 60 VAL HG11 H 1 -0.714 0.020 . 2 . . . . . 60 VAL HG1 . 50207 1 449 . 1 . 1 60 60 VAL HG12 H 1 -0.714 0.020 . 2 . . . . . 60 VAL HG1 . 50207 1 450 . 1 . 1 60 60 VAL HG13 H 1 -0.714 0.020 . 2 . . . . . 60 VAL HG1 . 50207 1 451 . 1 . 1 60 60 VAL HG21 H 1 0.420 0.020 . 2 . . . . . 60 VAL HG2 . 50207 1 452 . 1 . 1 60 60 VAL HG22 H 1 0.420 0.020 . 2 . . . . . 60 VAL HG2 . 50207 1 453 . 1 . 1 60 60 VAL HG23 H 1 0.420 0.020 . 2 . . . . . 60 VAL HG2 . 50207 1 454 . 1 . 1 60 60 VAL N N 15 122.626 0.3 . 1 . . . . . 60 VAL N . 50207 1 455 . 1 . 1 61 61 GLN H H 1 7.194 0.020 . 1 . . . . . 61 GLN H . 50207 1 456 . 1 . 1 61 61 GLN HA H 1 3.947 0.020 . 1 . . . . . 61 GLN HA . 50207 1 457 . 1 . 1 61 61 GLN HB2 H 1 2.140 0.020 . 2 . . . . . 61 GLN HB2 . 50207 1 458 . 1 . 1 61 61 GLN HB3 H 1 2.080 0.020 . 2 . . . . . 61 GLN HB3 . 50207 1 459 . 1 . 1 61 61 GLN HG2 H 1 2.368 0.020 . 2 . . . . . 61 GLN HG2 . 50207 1 460 . 1 . 1 61 61 GLN HG3 H 1 2.257 0.020 . 2 . . . . . 61 GLN HG3 . 50207 1 461 . 1 . 1 61 61 GLN HE21 H 1 6.604 0.020 . 1 . . . . . 61 GLN HE21 . 50207 1 462 . 1 . 1 61 61 GLN HE22 H 1 7.369 0.020 . 1 . . . . . 61 GLN HE22 . 50207 1 463 . 1 . 1 61 61 GLN N N 15 118.581 0.3 . 1 . . . . . 61 GLN N . 50207 1 464 . 1 . 1 61 61 GLN NE2 N 15 110.462 0.3 . 1 . . . . . 61 GLN NE2 . 50207 1 465 . 1 . 1 62 62 ASP H H 1 8.636 0.020 . 1 . . . . . 62 ASP H . 50207 1 466 . 1 . 1 62 62 ASP HA H 1 4.429 0.020 . 1 . . . . . 62 ASP HA . 50207 1 467 . 1 . 1 62 62 ASP HB2 H 1 2.870 0.020 . 2 . . . . . 62 ASP HB2 . 50207 1 468 . 1 . 1 62 62 ASP HB3 H 1 2.745 0.020 . 2 . . . . . 62 ASP HB3 . 50207 1 469 . 1 . 1 62 62 ASP N N 15 120.027 0.3 . 1 . . . . . 62 ASP N . 50207 1 470 . 1 . 1 63 63 PHE H H 1 8.551 0.020 . 1 . . . . . 63 PHE H . 50207 1 471 . 1 . 1 63 63 PHE HA H 1 4.550 0.020 . 1 . . . . . 63 PHE HA . 50207 1 472 . 1 . 1 63 63 PHE HB2 H 1 3.530 0.020 . 2 . . . . . 63 PHE HB2 . 50207 1 473 . 1 . 1 63 63 PHE HB3 H 1 2.900 0.020 . 2 . . . . . 63 PHE HB3 . 50207 1 474 . 1 . 1 63 63 PHE HD1 H 1 7.010 0.020 . 1 . . . . . 63 PHE HD1 . 50207 1 475 . 1 . 1 63 63 PHE HD2 H 1 7.010 0.020 . 1 . . . . . 63 PHE HD2 . 50207 1 476 . 1 . 1 63 63 PHE HE1 H 1 7.440 0.020 . 1 . . . . . 63 PHE HE1 . 50207 1 477 . 1 . 1 63 63 PHE HE2 H 1 7.440 0.020 . 1 . . . . . 63 PHE HE2 . 50207 1 478 . 1 . 1 63 63 PHE HZ H 1 7.380 0.020 . 1 . . . . . 63 PHE HZ . 50207 1 479 . 1 . 1 63 63 PHE N N 15 122.392 0.3 . 1 . . . . . 63 PHE N . 50207 1 480 . 1 . 1 64 64 MET H H 1 8.394 0.020 . 1 . . . . . 64 MET H . 50207 1 481 . 1 . 1 64 64 MET HA H 1 3.662 0.020 . 1 . . . . . 64 MET HA . 50207 1 482 . 1 . 1 64 64 MET HB2 H 1 2.390 0.020 . 2 . . . . . 64 MET HB2 . 50207 1 483 . 1 . 1 64 64 MET HB3 H 1 2.090 0.020 . 2 . . . . . 64 MET HB3 . 50207 1 484 . 1 . 1 64 64 MET HG2 H 1 2.280 0.020 . 2 . . . . . 64 MET HG2 . 50207 1 485 . 1 . 1 64 64 MET HG3 H 1 1.745 0.020 . 2 . . . . . 64 MET HG3 . 50207 1 486 . 1 . 1 64 64 MET HE1 H 1 1.790 0.020 . 1 . . . . . 64 MET HE . 50207 1 487 . 1 . 1 64 64 MET HE2 H 1 1.790 0.020 . 1 . . . . . 64 MET HE . 50207 1 488 . 1 . 1 64 64 MET HE3 H 1 1.790 0.020 . 1 . . . . . 64 MET HE . 50207 1 489 . 1 . 1 64 64 MET N N 15 119.622 0.3 . 1 . . . . . 64 MET N . 50207 1 490 . 1 . 1 65 65 LYS H H 1 7.620 0.020 . 1 . . . . . 65 LYS H . 50207 1 491 . 1 . 1 65 65 LYS HA H 1 4.115 0.020 . 1 . . . . . 65 LYS HA . 50207 1 492 . 1 . 1 65 65 LYS HB2 H 1 1.963 0.020 . 2 . . . . . 65 LYS HB2 . 50207 1 493 . 1 . 1 65 65 LYS HB3 H 1 1.740 0.020 . 2 . . . . . 65 LYS HB3 . 50207 1 494 . 1 . 1 65 65 LYS HG2 H 1 1.509 0.020 . 2 . . . . . 65 LYS HG2 . 50207 1 495 . 1 . 1 65 65 LYS HG3 H 1 1.660 0.020 . 2 . . . . . 65 LYS HG3 . 50207 1 496 . 1 . 1 65 65 LYS HD2 H 1 1.700 0.020 . 1 . . . . . 65 LYS HD2 . 50207 1 497 . 1 . 1 65 65 LYS HD3 H 1 1.700 0.020 . 1 . . . . . 65 LYS HD3 . 50207 1 498 . 1 . 1 65 65 LYS HE2 H 1 2.994 0.020 . 1 . . . . . 65 LYS HE2 . 50207 1 499 . 1 . 1 65 65 LYS HE3 H 1 2.994 0.020 . 1 . . . . . 65 LYS HE3 . 50207 1 500 . 1 . 1 65 65 LYS N N 15 116.764 0.3 . 1 . . . . . 65 LYS N . 50207 1 501 . 1 . 1 66 66 HIS H H 1 7.868 0.020 . 1 . . . . . 66 HIS H . 50207 1 502 . 1 . 1 66 66 HIS HA H 1 4.393 0.020 . 1 . . . . . 66 HIS HA . 50207 1 503 . 1 . 1 66 66 HIS HB2 H 1 3.412 0.020 . 2 . . . . . 66 HIS HB2 . 50207 1 504 . 1 . 1 66 66 HIS HB3 H 1 3.240 0.020 . 2 . . . . . 66 HIS HB3 . 50207 1 505 . 1 . 1 66 66 HIS HD2 H 1 6.700 0.020 . 1 . . . . . 66 HIS HD2 . 50207 1 506 . 1 . 1 66 66 HIS HE1 H 1 7.220 0.020 . 1 . . . . . 66 HIS HE1 . 50207 1 507 . 1 . 1 66 66 HIS N N 15 117.573 0.3 . 1 . . . . . 66 HIS N . 50207 1 508 . 1 . 1 67 67 LEU H H 1 8.122 0.020 . 1 . . . . . 67 LEU H . 50207 1 509 . 1 . 1 67 67 LEU HA H 1 4.069 0.020 . 1 . . . . . 67 LEU HA . 50207 1 510 . 1 . 1 67 67 LEU HB2 H 1 2.220 0.020 . 2 . . . . . 67 LEU HB2 . 50207 1 511 . 1 . 1 67 67 LEU HB3 H 1 1.744 0.020 . 2 . . . . . 67 LEU HB3 . 50207 1 512 . 1 . 1 67 67 LEU HG H 1 2.010 0.020 . 1 . . . . . 67 LEU HG . 50207 1 513 . 1 . 1 67 67 LEU HD11 H 1 1.110 0.020 . 2 . . . . . 67 LEU HD1 . 50207 1 514 . 1 . 1 67 67 LEU HD12 H 1 1.110 0.020 . 2 . . . . . 67 LEU HD1 . 50207 1 515 . 1 . 1 67 67 LEU HD13 H 1 1.110 0.020 . 2 . . . . . 67 LEU HD1 . 50207 1 516 . 1 . 1 67 67 LEU HD21 H 1 0.818 0.020 . 2 . . . . . 67 LEU HD2 . 50207 1 517 . 1 . 1 67 67 LEU HD22 H 1 0.818 0.020 . 2 . . . . . 67 LEU HD2 . 50207 1 518 . 1 . 1 67 67 LEU HD23 H 1 0.818 0.020 . 2 . . . . . 67 LEU HD2 . 50207 1 519 . 1 . 1 67 67 LEU N N 15 119.648 0.3 . 1 . . . . . 67 LEU N . 50207 1 520 . 1 . 1 68 68 ASP H H 1 8.604 0.020 . 1 . . . . . 68 ASP H . 50207 1 521 . 1 . 1 68 68 ASP HA H 1 4.569 0.020 . 1 . . . . . 68 ASP HA . 50207 1 522 . 1 . 1 68 68 ASP HB2 H 1 2.866 0.020 . 2 . . . . . 68 ASP HB2 . 50207 1 523 . 1 . 1 68 68 ASP HB3 H 1 2.749 0.020 . 2 . . . . . 68 ASP HB3 . 50207 1 524 . 1 . 1 68 68 ASP N N 15 121.166 0.3 . 1 . . . . . 68 ASP N . 50207 1 525 . 1 . 1 69 69 LYS H H 1 7.563 0.020 . 1 . . . . . 69 LYS H . 50207 1 526 . 1 . 1 69 69 LYS HA H 1 4.191 0.020 . 1 . . . . . 69 LYS HA . 50207 1 527 . 1 . 1 69 69 LYS HB2 H 1 1.840 0.020 . 2 . . . . . 69 LYS HB2 . 50207 1 528 . 1 . 1 69 69 LYS HB3 H 1 1.890 0.020 . 2 . . . . . 69 LYS HB3 . 50207 1 529 . 1 . 1 69 69 LYS HG2 H 1 1.458 0.020 . 1 . . . . . 69 LYS HG2 . 50207 1 530 . 1 . 1 69 69 LYS HG3 H 1 1.458 0.020 . 1 . . . . . 69 LYS HG3 . 50207 1 531 . 1 . 1 69 69 LYS HD2 H 1 1.567 0.020 . 1 . . . . . 69 LYS HD2 . 50207 1 532 . 1 . 1 69 69 LYS HD3 H 1 1.567 0.020 . 1 . . . . . 69 LYS HD3 . 50207 1 533 . 1 . 1 69 69 LYS HE2 H 1 2.994 0.020 . 1 . . . . . 69 LYS HE2 . 50207 1 534 . 1 . 1 69 69 LYS HE3 H 1 2.994 0.020 . 1 . . . . . 69 LYS HE3 . 50207 1 535 . 1 . 1 69 69 LYS N N 15 118.926 0.3 . 1 . . . . . 69 LYS N . 50207 1 536 . 1 . 1 70 70 LYS H H 1 7.867 0.020 . 1 . . . . . 70 LYS H . 50207 1 537 . 1 . 1 70 70 LYS HA H 1 4.264 0.020 . 1 . . . . . 70 LYS HA . 50207 1 538 . 1 . 1 70 70 LYS HB2 H 1 1.890 0.020 . 2 . . . . . 70 LYS HB2 . 50207 1 539 . 1 . 1 70 70 LYS HB3 H 1 1.804 0.020 . 2 . . . . . 70 LYS HB3 . 50207 1 540 . 1 . 1 70 70 LYS HG2 H 1 1.442 0.020 . 1 . . . . . 70 LYS HG2 . 50207 1 541 . 1 . 1 70 70 LYS HG3 H 1 1.442 0.020 . 1 . . . . . 70 LYS HG3 . 50207 1 542 . 1 . 1 70 70 LYS HD2 H 1 1.667 0.020 . 1 . . . . . 70 LYS HD2 . 50207 1 543 . 1 . 1 70 70 LYS HD3 H 1 1.667 0.020 . 1 . . . . . 70 LYS HD3 . 50207 1 544 . 1 . 1 70 70 LYS HE2 H 1 3.005 0.020 . 1 . . . . . 70 LYS HE2 . 50207 1 545 . 1 . 1 70 70 LYS HE3 H 1 3.005 0.020 . 1 . . . . . 70 LYS HE3 . 50207 1 546 . 1 . 1 70 70 LYS N N 15 120.265 0.3 . 1 . . . . . 70 LYS N . 50207 1 547 . 1 . 1 71 71 THR H H 1 7.953 0.020 . 1 . . . . . 71 THR H . 50207 1 548 . 1 . 1 71 71 THR HA H 1 4.350 0.020 . 1 . . . . . 71 THR HA . 50207 1 549 . 1 . 1 71 71 THR HB H 1 4.280 0.020 . 1 . . . . . 71 THR HB . 50207 1 550 . 1 . 1 71 71 THR HG21 H 1 1.240 0.020 . 1 . . . . . 71 THR HG2 . 50207 1 551 . 1 . 1 71 71 THR HG22 H 1 1.240 0.020 . 1 . . . . . 71 THR HG2 . 50207 1 552 . 1 . 1 71 71 THR HG23 H 1 1.240 0.020 . 1 . . . . . 71 THR HG2 . 50207 1 553 . 1 . 1 71 71 THR N N 15 113.356 0.3 . 1 . . . . . 71 THR N . 50207 1 554 . 1 . 1 72 72 GLN H H 1 8.194 0.020 . 1 . . . . . 72 GLN H . 50207 1 555 . 1 . 1 72 72 GLN HA H 1 4.408 0.020 . 1 . . . . . 72 GLN HA . 50207 1 556 . 1 . 1 72 72 GLN HB2 H 1 2.004 0.020 . 2 . . . . . 72 GLN HB2 . 50207 1 557 . 1 . 1 72 72 GLN HB3 H 1 2.120 0.020 . 2 . . . . . 72 GLN HB3 . 50207 1 558 . 1 . 1 72 72 GLN HG2 H 1 2.390 0.020 . 1 . . . . . 72 GLN HG2 . 50207 1 559 . 1 . 1 72 72 GLN HG3 H 1 2.390 0.020 . 1 . . . . . 72 GLN HG3 . 50207 1 560 . 1 . 1 72 72 GLN HE21 H 1 7.554 0.020 . 1 . . . . . 72 GLN HE21 . 50207 1 561 . 1 . 1 72 72 GLN HE22 H 1 6.882 0.020 . 1 . . . . . 72 GLN HE22 . 50207 1 562 . 1 . 1 72 72 GLN N N 15 122.337 0.3 . 1 . . . . . 72 GLN N . 50207 1 563 . 1 . 1 72 72 GLN NE2 N 15 111.686 0.3 . 1 . . . . . 72 GLN NE2 . 50207 1 564 . 1 . 1 73 73 THR H H 1 8.190 0.020 . 1 . . . . . 73 THR H . 50207 1 565 . 1 . 1 73 73 THR HA H 1 4.565 0.020 . 1 . . . . . 73 THR HA . 50207 1 566 . 1 . 1 73 73 THR HB H 1 4.141 0.020 . 1 . . . . . 73 THR HB . 50207 1 567 . 1 . 1 73 73 THR HG21 H 1 1.247 0.020 . 1 . . . . . 73 THR HG2 . 50207 1 568 . 1 . 1 73 73 THR HG22 H 1 1.247 0.020 . 1 . . . . . 73 THR HG2 . 50207 1 569 . 1 . 1 73 73 THR HG23 H 1 1.247 0.020 . 1 . . . . . 73 THR HG2 . 50207 1 570 . 1 . 1 73 73 THR N N 15 118.197 0.3 . 1 . . . . . 73 THR N . 50207 1 571 . 1 . 1 75 75 LYS H H 1 8.332 0.020 . 1 . . . . . 75 LYS H . 50207 1 572 . 1 . 1 75 75 LYS HA H 1 4.301 0.020 . 1 . . . . . 75 LYS HA . 50207 1 573 . 1 . 1 75 75 LYS HB2 H 1 1.850 0.020 . 2 . . . . . 75 LYS HB2 . 50207 1 574 . 1 . 1 75 75 LYS HB3 H 1 1.750 0.020 . 2 . . . . . 75 LYS HB3 . 50207 1 575 . 1 . 1 75 75 LYS HG2 H 1 1.448 0.020 . 1 . . . . . 75 LYS HG2 . 50207 1 576 . 1 . 1 75 75 LYS HG3 H 1 1.448 0.020 . 1 . . . . . 75 LYS HG3 . 50207 1 577 . 1 . 1 75 75 LYS HD2 H 1 1.700 0.020 . 1 . . . . . 75 LYS HD2 . 50207 1 578 . 1 . 1 75 75 LYS HD3 H 1 1.700 0.020 . 1 . . . . . 75 LYS HD3 . 50207 1 579 . 1 . 1 75 75 LYS HE2 H 1 2.996 0.020 . 1 . . . . . 75 LYS HE2 . 50207 1 580 . 1 . 1 75 75 LYS HE3 H 1 2.996 0.020 . 1 . . . . . 75 LYS HE3 . 50207 1 581 . 1 . 1 75 75 LYS N N 15 122.409 0.3 . 1 . . . . . 75 LYS N . 50207 1 582 . 1 . 1 76 76 LEU H H 1 7.868 0.020 . 1 . . . . . 76 LEU H . 50207 1 583 . 1 . 1 76 76 LEU HA H 1 4.187 0.020 . 1 . . . . . 76 LEU HA . 50207 1 584 . 1 . 1 76 76 LEU HB2 H 1 1.590 0.020 . 1 . . . . . 76 LEU HB2 . 50207 1 585 . 1 . 1 76 76 LEU HB3 H 1 1.590 0.020 . 1 . . . . . 76 LEU HB3 . 50207 1 586 . 1 . 1 76 76 LEU HG H 1 1.590 0.020 . 1 . . . . . 76 LEU HG . 50207 1 587 . 1 . 1 76 76 LEU HD11 H 1 0.860 0.020 . 2 . . . . . 76 LEU HD1 . 50207 1 588 . 1 . 1 76 76 LEU HD12 H 1 0.860 0.020 . 2 . . . . . 76 LEU HD1 . 50207 1 589 . 1 . 1 76 76 LEU HD13 H 1 0.860 0.020 . 2 . . . . . 76 LEU HD1 . 50207 1 590 . 1 . 1 76 76 LEU HD21 H 1 0.900 0.020 . 2 . . . . . 76 LEU HD2 . 50207 1 591 . 1 . 1 76 76 LEU HD22 H 1 0.900 0.020 . 2 . . . . . 76 LEU HD2 . 50207 1 592 . 1 . 1 76 76 LEU HD23 H 1 0.900 0.020 . 2 . . . . . 76 LEU HD2 . 50207 1 593 . 1 . 1 76 76 LEU N N 15 130.055 0.3 . 1 . . . . . 76 LEU N . 50207 1 stop_ save_