data_27141 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27141 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for the N-terminal Signaling Domain of the Pseudomonas capeferrum TonB-dependent Transducer PupB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-16 _Entry.Accession_date 2017-06-16 _Entry.Last_release_date 2017-06-19 _Entry.Original_release_date 2017-06-19 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 . _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 Jaime Jensen . L. . . 27141 2 Christopher Colbert . L. . . 27141 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Colbert group; NDSU' . 27141 2 . 'Biomolecular NMR Facility, UT Southwestern' . 27141 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27141 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 309 27141 '15N chemical shifts' 82 27141 '1H chemical shifts' 493 27141 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2018-05-17 2017-06-16 update BMRB 'update entry citation' 27141 1 . . 2017-11-08 2017-06-16 original author 'original release' 27141 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27141 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 29071576 _Citation.Full_citation . _Citation.Title ; NMR assignments of the N-terminal signaling domain of the TonB-dependent outer membrane transducer PupB ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full . _Citation.Journal_volume 12 _Citation.Journal_issue 1 _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 91 _Citation.Page_last 94 _Citation.Year 2018 _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 Jaime Jensen . L. . . 27141 1 2 Qiong Wu . . . . 27141 1 3 Christopher Colbert . L. . . 27141 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27141 _Assembly.ID 1 _Assembly.Name 'PupB-NTSD monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8101 _Assembly.Enzyme_commission_number . _Assembly.Details monomer _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 'PupB-NTSD monomer' 1 $PupB-NTSD A . yes native no no . . . 27141 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PupB-NTSD _Entity.Sf_category entity _Entity.Sf_framecode PupB-NTSD _Entity.Entry_ID 27141 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PupB-NTSD _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSAQADFDIPAGPLAPALAH FGQSAHILLSYPTALTEGRS TSGLAGRFDIDQGLAILLAG TGLEASRGANASYSLQASAS TG ; _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 82 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 yes UNP A0A084CH10 . PupB . . . . . . . . . . . . . . 27141 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Bacterial ferric-pseudobactin BN7/BN8 receptor N-terminal signaling domain' 27141 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 GLY . 27141 1 2 2 SER . 27141 1 3 3 ALA . 27141 1 4 4 GLN . 27141 1 5 5 ALA . 27141 1 6 6 ASP . 27141 1 7 7 PHE . 27141 1 8 8 ASP . 27141 1 9 9 ILE . 27141 1 10 10 PRO . 27141 1 11 11 ALA . 27141 1 12 12 GLY . 27141 1 13 13 PRO . 27141 1 14 14 LEU . 27141 1 15 15 ALA . 27141 1 16 16 PRO . 27141 1 17 17 ALA . 27141 1 18 18 LEU . 27141 1 19 19 ALA . 27141 1 20 20 HIS . 27141 1 21 21 PHE . 27141 1 22 22 GLY . 27141 1 23 23 GLN . 27141 1 24 24 SER . 27141 1 25 25 ALA . 27141 1 26 26 HIS . 27141 1 27 27 ILE . 27141 1 28 28 LEU . 27141 1 29 29 LEU . 27141 1 30 30 SER . 27141 1 31 31 TYR . 27141 1 32 32 PRO . 27141 1 33 33 THR . 27141 1 34 34 ALA . 27141 1 35 35 LEU . 27141 1 36 36 THR . 27141 1 37 37 GLU . 27141 1 38 38 GLY . 27141 1 39 39 ARG . 27141 1 40 40 SER . 27141 1 41 41 THR . 27141 1 42 42 SER . 27141 1 43 43 GLY . 27141 1 44 44 LEU . 27141 1 45 45 ALA . 27141 1 46 46 GLY . 27141 1 47 47 ARG . 27141 1 48 48 PHE . 27141 1 49 49 ASP . 27141 1 50 50 ILE . 27141 1 51 51 ASP . 27141 1 52 52 GLN . 27141 1 53 53 GLY . 27141 1 54 54 LEU . 27141 1 55 55 ALA . 27141 1 56 56 ILE . 27141 1 57 57 LEU . 27141 1 58 58 LEU . 27141 1 59 59 ALA . 27141 1 60 60 GLY . 27141 1 61 61 THR . 27141 1 62 62 GLY . 27141 1 63 63 LEU . 27141 1 64 64 GLU . 27141 1 65 65 ALA . 27141 1 66 66 SER . 27141 1 67 67 ARG . 27141 1 68 68 GLY . 27141 1 69 69 ALA . 27141 1 70 70 ASN . 27141 1 71 71 ALA . 27141 1 72 72 SER . 27141 1 73 73 TYR . 27141 1 74 74 SER . 27141 1 75 75 LEU . 27141 1 76 76 GLN . 27141 1 77 77 ALA . 27141 1 78 78 SER . 27141 1 79 79 ALA . 27141 1 80 80 SER . 27141 1 81 81 THR . 27141 1 82 82 GLY . 27141 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27141 1 . SER 2 2 27141 1 . ALA 3 3 27141 1 . GLN 4 4 27141 1 . ALA 5 5 27141 1 . ASP 6 6 27141 1 . PHE 7 7 27141 1 . ASP 8 8 27141 1 . ILE 9 9 27141 1 . PRO 10 10 27141 1 . ALA 11 11 27141 1 . GLY 12 12 27141 1 . PRO 13 13 27141 1 . LEU 14 14 27141 1 . ALA 15 15 27141 1 . PRO 16 16 27141 1 . ALA 17 17 27141 1 . LEU 18 18 27141 1 . ALA 19 19 27141 1 . HIS 20 20 27141 1 . PHE 21 21 27141 1 . GLY 22 22 27141 1 . GLN 23 23 27141 1 . SER 24 24 27141 1 . ALA 25 25 27141 1 . HIS 26 26 27141 1 . ILE 27 27 27141 1 . LEU 28 28 27141 1 . LEU 29 29 27141 1 . SER 30 30 27141 1 . TYR 31 31 27141 1 . PRO 32 32 27141 1 . THR 33 33 27141 1 . ALA 34 34 27141 1 . LEU 35 35 27141 1 . THR 36 36 27141 1 . GLU 37 37 27141 1 . GLY 38 38 27141 1 . ARG 39 39 27141 1 . SER 40 40 27141 1 . THR 41 41 27141 1 . SER 42 42 27141 1 . GLY 43 43 27141 1 . LEU 44 44 27141 1 . ALA 45 45 27141 1 . GLY 46 46 27141 1 . ARG 47 47 27141 1 . PHE 48 48 27141 1 . ASP 49 49 27141 1 . ILE 50 50 27141 1 . ASP 51 51 27141 1 . GLN 52 52 27141 1 . GLY 53 53 27141 1 . LEU 54 54 27141 1 . ALA 55 55 27141 1 . ILE 56 56 27141 1 . LEU 57 57 27141 1 . LEU 58 58 27141 1 . ALA 59 59 27141 1 . GLY 60 60 27141 1 . THR 61 61 27141 1 . GLY 62 62 27141 1 . LEU 63 63 27141 1 . GLU 64 64 27141 1 . ALA 65 65 27141 1 . SER 66 66 27141 1 . ARG 67 67 27141 1 . GLY 68 68 27141 1 . ALA 69 69 27141 1 . ASN 70 70 27141 1 . ALA 71 71 27141 1 . SER 72 72 27141 1 . TYR 73 73 27141 1 . SER 74 74 27141 1 . LEU 75 75 27141 1 . GLN 76 76 27141 1 . ALA 77 77 27141 1 . SER 78 78 27141 1 . ALA 79 79 27141 1 . SER 80 80 27141 1 . THR 81 81 27141 1 . GLY 82 82 27141 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 27141 _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 $PupB-NTSD . 1495066 organism . 'Pseudomonas capeferrum' g-proteobacteria . . Bacteria . Pseudomonas capeferrum . . . . . . . . . . . . . 27141 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 27141 _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 $PupB-NTSD . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3)pLysS . . . . . pGEXr . . . 27141 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27141 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '50 mM Sodium phosphate pH 6.0, 100 mM NaCl' _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 PupB-NTSD [U-15N] . . 1 $PupB-NTSD . . 1 . . mM . . . . 27141 1 2 PupB-NTSD '[U-13C; U-15N]' . . 1 $PupB-NTSD . . 0.5 . . mM . . . . 27141 1 3 'sodium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 27141 1 4 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 27141 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 27141 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 27141 1 pH 6.0 . pH 27141 1 pressure 1 . atm 27141 1 temperature 273 . K 27141 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 27141 _Software.ID 1 _Software.Type . _Software.Name NMRView _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 27141 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27141 1 stop_ save_ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 27141 _Software.ID 2 _Software.Type . _Software.Name CCPNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27141 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27141 2 'data analysis' 27141 2 'peak picking' 27141 2 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 27141 _Software.ID 3 _Software.Type . _Software.Name VNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 27141 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27141 3 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 27141 _Software.ID 4 _Software.Type . _Software.Name TALOS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 27141 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 27141 4 'geometry optimization' 27141 4 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 27141 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27141 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27141 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 27141 1 2 spectrometer_2 Agilent DD2 . 800 . . . 27141 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 27141 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 3 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 4 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 5 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 7 '3D C(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 8 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 9 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 10 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 11 '3D H(CCO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 12 '3D HCCH-TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 13 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 14 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 15 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 1 16 '3D 1H-13C NOESY aromatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27141 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 27141 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0 internal direct 0.251449530 . . . . . 27141 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 27141 1 N 15 DSS 'methyl protons' . . . . ppm 0 internal direct 0.101329118 . . . . . 27141 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 27141 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27141 1 2 '2D 1H-13C HSQC' . . . 27141 1 3 '2D 1H-13C HSQC aliphatic' . . . 27141 1 4 '2D 1H-13C HSQC aromatic' . . . 27141 1 5 '2D 1H-1H NOESY' . . . 27141 1 6 '3D CBCA(CO)NH' . . . 27141 1 7 '3D C(CO)NH' . . . 27141 1 8 '3D HNCO' . . . 27141 1 9 '3D HNCACB' . . . 27141 1 11 '3D H(CCO)NH' . . . 27141 1 12 '3D HCCH-TOCSY' . . . 27141 1 13 '3D HNHA' . . . 27141 1 14 '3D 1H-15N NOESY' . . . 27141 1 15 '3D 1H-13C NOESY aliphatic' . . . 27141 1 16 '3D 1H-13C NOESY aromatic' . . . 27141 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 3 $VNMR . . 27141 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.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 GLY HA2 H 1 4.051 0.007 . 2 . . . . . 1 Gly HA2 . 27141 1 2 . 1 1 1 1 GLY HA3 H 1 3.837 0.020 . 2 . . . . . 1 Gly HA3 . 27141 1 3 . 1 1 1 1 GLY C C 13 174.063 0.000 . 1 . . . . . 1 Gly C . 27141 1 4 . 1 1 1 1 GLY CA C 13 45.115 0.091 . 1 . . . . . 1 Gly CA . 27141 1 5 . 1 1 2 2 SER H H 1 8.388 0.014 . 1 . . . . . 2 Ser H . 27141 1 6 . 1 1 2 2 SER HA H 1 4.529 0.005 . 1 . . . . . 2 Ser HA . 27141 1 7 . 1 1 2 2 SER HB2 H 1 3.905 0.006 . 1 . . . . . 2 Ser HB2 . 27141 1 8 . 1 1 2 2 SER C C 13 173.991 0.000 . 1 . . . . . 2 Ser C . 27141 1 9 . 1 1 2 2 SER CA C 13 58.092 0.064 . 1 . . . . . 2 Ser CA . 27141 1 10 . 1 1 2 2 SER CB C 13 64.201 0.019 . 1 . . . . . 2 Ser CB . 27141 1 11 . 1 1 2 2 SER N N 15 116.017 0.117 . 1 . . . . . 2 Ser N . 27141 1 12 . 1 1 3 3 ALA H H 1 8.505 0.013 . 1 . . . . . 3 Ala H . 27141 1 13 . 1 1 3 3 ALA HA H 1 4.421 0.008 . 1 . . . . . 3 Ala HA . 27141 1 14 . 1 1 3 3 ALA HB1 H 1 1.445 0.020 . 1 . . . . . 3 Ala HB1 . 27141 1 15 . 1 1 3 3 ALA HB2 H 1 1.445 0.020 . 1 . . . . . 3 Ala HB2 . 27141 1 16 . 1 1 3 3 ALA HB3 H 1 1.445 0.020 . 1 . . . . . 3 Ala HB3 . 27141 1 17 . 1 1 3 3 ALA C C 13 176.676 0.000 . 1 . . . . . 3 Ala C . 27141 1 18 . 1 1 3 3 ALA CA C 13 52.452 0.030 . 1 . . . . . 3 Ala CA . 27141 1 19 . 1 1 3 3 ALA CB C 13 19.536 0.017 . 1 . . . . . 3 Ala CB . 27141 1 20 . 1 1 3 3 ALA N N 15 126.122 0.064 . 1 . . . . . 3 Ala N . 27141 1 21 . 1 1 4 4 GLN H H 1 8.099 0.012 . 1 . . . . . 4 Gln H . 27141 1 22 . 1 1 4 4 GLN HA H 1 4.798 0.013 . 1 . . . . . 4 Gln HA . 27141 1 23 . 1 1 4 4 GLN HB2 H 1 1.760 0.006 . 2 . . . . . 4 Gln HB2 . 27141 1 24 . 1 1 4 4 GLN HB3 H 1 1.614 0.004 . 2 . . . . . 4 Gln HB3 . 27141 1 25 . 1 1 4 4 GLN HG2 H 1 2.173 0.024 . 2 . . . . . 4 Gln HG2 . 27141 1 26 . 1 1 4 4 GLN HG3 H 1 2.332 0.020 . 2 . . . . . 4 Gln HG3 . 27141 1 27 . 1 1 4 4 GLN HE21 H 1 7.008 0.016 . 1 . . . . . 4 Gln HE21 . 27141 1 28 . 1 1 4 4 GLN HE22 H 1 7.557 0.016 . 1 . . . . . 4 Gln HE22 . 27141 1 29 . 1 1 4 4 GLN C C 13 174.844 0.000 . 1 . . . . . 4 Gln C . 27141 1 30 . 1 1 4 4 GLN CA C 13 54.849 0.025 . 1 . . . . . 4 Gln CA . 27141 1 31 . 1 1 4 4 GLN CB C 13 31.814 0.060 . 1 . . . . . 4 Gln CB . 27141 1 32 . 1 1 4 4 GLN CG C 13 34.006 0.026 . 1 . . . . . 4 Gln CG . 27141 1 33 . 1 1 4 4 GLN N N 15 117.453 0.072 . 1 . . . . . 4 Gln N . 27141 1 34 . 1 1 4 4 GLN NE2 N 15 111.996 0.171 . 1 . . . . . 4 Gln NE2 . 27141 1 35 . 1 1 5 5 ALA H H 1 8.277 0.008 . 1 . . . . . 5 Ala H . 27141 1 36 . 1 1 5 5 ALA HA H 1 4.298 0.020 . 1 . . . . . 5 Ala HA . 27141 1 37 . 1 1 5 5 ALA HB1 H 1 0.707 0.019 . 1 . . . . . 5 Ala HB1 . 27141 1 38 . 1 1 5 5 ALA HB2 H 1 0.707 0.019 . 1 . . . . . 5 Ala HB2 . 27141 1 39 . 1 1 5 5 ALA HB3 H 1 0.707 0.019 . 1 . . . . . 5 Ala HB3 . 27141 1 40 . 1 1 5 5 ALA C C 13 173.225 0.000 . 1 . . . . . 5 Ala C . 27141 1 41 . 1 1 5 5 ALA CA C 13 50.732 0.015 . 1 . . . . . 5 Ala CA . 27141 1 42 . 1 1 5 5 ALA CB C 13 21.497 0.051 . 1 . . . . . 5 Ala CB . 27141 1 43 . 1 1 5 5 ALA N N 15 122.211 0.031 . 1 . . . . . 5 Ala N . 27141 1 44 . 1 1 6 6 ASP H H 1 7.689 0.018 . 1 . . . . . 6 Asp H . 27141 1 45 . 1 1 6 6 ASP HA H 1 4.796 0.016 . 1 . . . . . 6 Asp HA . 27141 1 46 . 1 1 6 6 ASP HB2 H 1 2.316 0.025 . 1 . . . . . 6 Asp HB2 . 27141 1 47 . 1 1 6 6 ASP C C 13 175.135 0.000 . 1 . . . . . 6 Asp C . 27141 1 48 . 1 1 6 6 ASP CA C 13 53.936 0.015 . 1 . . . . . 6 Asp CA . 27141 1 49 . 1 1 6 6 ASP CB C 13 42.152 0.041 . 1 . . . . . 6 Asp CB . 27141 1 50 . 1 1 6 6 ASP N N 15 117.560 0.041 . 1 . . . . . 6 Asp N . 27141 1 51 . 1 1 7 7 PHE H H 1 8.888 0.013 . 1 . . . . . 7 Phe H . 27141 1 52 . 1 1 7 7 PHE HA H 1 4.729 0.008 . 1 . . . . . 7 Phe HA . 27141 1 53 . 1 1 7 7 PHE HB2 H 1 2.854 0.022 . 2 . . . . . 7 Phe HB2 . 27141 1 54 . 1 1 7 7 PHE HB3 H 1 2.470 0.000 . 2 . . . . . 7 Phe HB3 . 27141 1 55 . 1 1 7 7 PHE HD1 H 1 7.151 0.004 . 1 . . . . . 7 Phe HD1 . 27141 1 56 . 1 1 7 7 PHE HD2 H 1 7.151 0.004 . 1 . . . . . 7 Phe HD2 . 27141 1 57 . 1 1 7 7 PHE HE1 H 1 7.161 0.038 . 1 . . . . . 7 Phe HE1 . 27141 1 58 . 1 1 7 7 PHE HE2 H 1 7.161 0.038 . 1 . . . . . 7 Phe HE2 . 27141 1 59 . 1 1 7 7 PHE C C 13 176.112 0.000 . 1 . . . . . 7 Phe C . 27141 1 60 . 1 1 7 7 PHE CA C 13 57.696 0.041 . 1 . . . . . 7 Phe CA . 27141 1 61 . 1 1 7 7 PHE CB C 13 43.430 0.023 . 1 . . . . . 7 Phe CB . 27141 1 62 . 1 1 7 7 PHE CD1 C 13 132.261 0.023 . 1 . . . . . 7 Phe CD1 . 27141 1 63 . 1 1 7 7 PHE CD2 C 13 132.261 0.023 . 1 . . . . . 7 Phe CD2 . 27141 1 64 . 1 1 7 7 PHE CE1 C 13 129.895 0.005 . 1 . . . . . 7 Phe CE1 . 27141 1 65 . 1 1 7 7 PHE CE2 C 13 129.895 0.005 . 1 . . . . . 7 Phe CE2 . 27141 1 66 . 1 1 7 7 PHE N N 15 119.871 0.052 . 1 . . . . . 7 Phe N . 27141 1 67 . 1 1 8 8 ASP H H 1 8.873 0.014 . 1 . . . . . 8 Asp H . 27141 1 68 . 1 1 8 8 ASP HA H 1 4.852 0.007 . 1 . . . . . 8 Asp HA . 27141 1 69 . 1 1 8 8 ASP HB2 H 1 2.749 0.000 . 2 . . . . . 8 Asp HB2 . 27141 1 70 . 1 1 8 8 ASP HB3 H 1 2.445 0.017 . 2 . . . . . 8 Asp HB3 . 27141 1 71 . 1 1 8 8 ASP C C 13 173.575 0.000 . 1 . . . . . 8 Asp C . 27141 1 72 . 1 1 8 8 ASP CA C 13 54.219 0.044 . 1 . . . . . 8 Asp CA . 27141 1 73 . 1 1 8 8 ASP CB C 13 40.544 0.082 . 1 . . . . . 8 Asp CB . 27141 1 74 . 1 1 8 8 ASP N N 15 124.512 0.068 . 1 . . . . . 8 Asp N . 27141 1 75 . 1 1 9 9 ILE H H 1 9.065 0.015 . 1 . . . . . 9 Ile H . 27141 1 76 . 1 1 9 9 ILE HA H 1 4.393 0.009 . 1 . . . . . 9 Ile HA . 27141 1 77 . 1 1 9 9 ILE HG12 H 1 2.449 0.000 . 2 . . . . . 9 Ile HG12 . 27141 1 78 . 1 1 9 9 ILE HG13 H 1 1.137 0.000 . 2 . . . . . 9 Ile HG13 . 27141 1 79 . 1 1 9 9 ILE HG21 H 1 0.984 0.000 . 1 . . . . . 9 Ile HG21 . 27141 1 80 . 1 1 9 9 ILE HG22 H 1 0.984 0.000 . 1 . . . . . 9 Ile HG22 . 27141 1 81 . 1 1 9 9 ILE HG23 H 1 0.984 0.000 . 1 . . . . . 9 Ile HG23 . 27141 1 82 . 1 1 9 9 ILE HD11 H 1 0.940 0.000 . 1 . . . . . 9 Ile HD11 . 27141 1 83 . 1 1 9 9 ILE HD12 H 1 0.940 0.000 . 1 . . . . . 9 Ile HD12 . 27141 1 84 . 1 1 9 9 ILE HD13 H 1 0.940 0.000 . 1 . . . . . 9 Ile HD13 . 27141 1 85 . 1 1 9 9 ILE CA C 13 58.197 0.072 . 1 . . . . . 9 Ile CA . 27141 1 86 . 1 1 9 9 ILE CB C 13 40.194 0.000 . 1 . . . . . 9 Ile CB . 27141 1 87 . 1 1 9 9 ILE CG1 C 13 27.730 0.000 . 1 . . . . . 9 Ile CG1 . 27141 1 88 . 1 1 9 9 ILE CG2 C 13 17.421 0.000 . 1 . . . . . 9 Ile CG2 . 27141 1 89 . 1 1 9 9 ILE CD1 C 13 13.231 0.000 . 1 . . . . . 9 Ile CD1 . 27141 1 90 . 1 1 9 9 ILE N N 15 124.093 0.107 . 1 . . . . . 9 Ile N . 27141 1 91 . 1 1 10 10 PRO HA H 1 4.455 0.008 . 1 . . . . . 10 Pro HA . 27141 1 92 . 1 1 10 10 PRO HB2 H 1 2.274 0.000 . 2 . . . . . 10 Pro HB2 . 27141 1 93 . 1 1 10 10 PRO HB3 H 1 1.850 0.000 . 2 . . . . . 10 Pro HB3 . 27141 1 94 . 1 1 10 10 PRO HG2 H 1 1.945 0.006 . 1 . . . . . 10 Pro HG2 . 27141 1 95 . 1 1 10 10 PRO HD2 H 1 3.703 0.006 . 1 . . . . . 10 Pro HD2 . 27141 1 96 . 1 1 10 10 PRO C C 13 175.545 0.000 . 1 . . . . . 10 Pro C . 27141 1 97 . 1 1 10 10 PRO CA C 13 62.345 0.066 . 1 . . . . . 10 Pro CA . 27141 1 98 . 1 1 10 10 PRO CB C 13 32.665 0.026 . 1 . . . . . 10 Pro CB . 27141 1 99 . 1 1 10 10 PRO CG C 13 26.868 0.056 . 1 . . . . . 10 Pro CG . 27141 1 100 . 1 1 10 10 PRO CD C 13 51.430 0.020 . 1 . . . . . 10 Pro CD . 27141 1 101 . 1 1 11 11 ALA H H 1 8.062 0.018 . 1 . . . . . 11 Ala H . 27141 1 102 . 1 1 11 11 ALA HA H 1 3.879 0.017 . 1 . . . . . 11 Ala HA . 27141 1 103 . 1 1 11 11 ALA HB1 H 1 1.338 0.020 . 1 . . . . . 11 Ala HB1 . 27141 1 104 . 1 1 11 11 ALA HB2 H 1 1.338 0.020 . 1 . . . . . 11 Ala HB2 . 27141 1 105 . 1 1 11 11 ALA HB3 H 1 1.338 0.020 . 1 . . . . . 11 Ala HB3 . 27141 1 106 . 1 1 11 11 ALA C C 13 177.897 0.000 . 1 . . . . . 11 Ala C . 27141 1 107 . 1 1 11 11 ALA CA C 13 52.446 0.011 . 1 . . . . . 11 Ala CA . 27141 1 108 . 1 1 11 11 ALA CB C 13 19.148 0.035 . 1 . . . . . 11 Ala CB . 27141 1 109 . 1 1 11 11 ALA N N 15 120.426 0.071 . 1 . . . . . 11 Ala N . 27141 1 110 . 1 1 12 12 GLY H H 1 8.065 0.018 . 1 . . . . . 12 Gly H . 27141 1 111 . 1 1 12 12 GLY HA2 H 1 4.498 0.020 . 1 . . . . . 12 Gly HA2 . 27141 1 112 . 1 1 12 12 GLY CA C 13 44.991 0.023 . 1 . . . . . 12 Gly CA . 27141 1 113 . 1 1 12 12 GLY N N 15 107.841 0.077 . 1 . . . . . 12 Gly N . 27141 1 114 . 1 1 13 13 PRO HA H 1 4.470 0.000 . 1 . . . . . 13 Pro HA . 27141 1 115 . 1 1 13 13 PRO HB2 H 1 2.030 0.009 . 2 . . . . . 13 Pro HB2 . 27141 1 116 . 1 1 13 13 PRO HB3 H 1 2.498 0.005 . 2 . . . . . 13 Pro HB3 . 27141 1 117 . 1 1 13 13 PRO HG2 H 1 1.781 0.000 . 1 . . . . . 13 Pro HG2 . 27141 1 118 . 1 1 13 13 PRO HD2 H 1 3.554 0.004 . 1 . . . . . 13 Pro HD2 . 27141 1 119 . 1 1 13 13 PRO C C 13 177.048 0.000 . 1 . . . . . 13 Pro C . 27141 1 120 . 1 1 13 13 PRO CA C 13 62.851 0.049 . 1 . . . . . 13 Pro CA . 27141 1 121 . 1 1 13 13 PRO CB C 13 32.010 0.066 . 1 . . . . . 13 Pro CB . 27141 1 122 . 1 1 13 13 PRO CG C 13 27.600 0.000 . 1 . . . . . 13 Pro CG . 27141 1 123 . 1 1 13 13 PRO CD C 13 49.640 0.039 . 1 . . . . . 13 Pro CD . 27141 1 124 . 1 1 14 14 LEU H H 1 8.412 0.012 . 1 . . . . . 14 Leu H . 27141 1 125 . 1 1 14 14 LEU HA H 1 4.534 0.000 . 1 . . . . . 14 Leu HA . 27141 1 126 . 1 1 14 14 LEU HB2 H 1 1.606 0.019 . 1 . . . . . 14 Leu HB2 . 27141 1 127 . 1 1 14 14 LEU HG H 1 1.254 0.000 . 1 . . . . . 14 Leu HG . 27141 1 128 . 1 1 14 14 LEU HD11 H 1 0.860 0.006 . 2 . . . . . 14 Leu HD11 . 27141 1 129 . 1 1 14 14 LEU HD12 H 1 0.860 0.006 . 2 . . . . . 14 Leu HD12 . 27141 1 130 . 1 1 14 14 LEU HD13 H 1 0.860 0.006 . 2 . . . . . 14 Leu HD13 . 27141 1 131 . 1 1 14 14 LEU HD21 H 1 0.617 0.019 . 2 . . . . . 14 Leu HD21 . 27141 1 132 . 1 1 14 14 LEU HD22 H 1 0.617 0.019 . 2 . . . . . 14 Leu HD22 . 27141 1 133 . 1 1 14 14 LEU HD23 H 1 0.617 0.019 . 2 . . . . . 14 Leu HD23 . 27141 1 134 . 1 1 14 14 LEU C C 13 177.286 0.000 . 1 . . . . . 14 Leu C . 27141 1 135 . 1 1 14 14 LEU CA C 13 57.892 0.002 . 1 . . . . . 14 Leu CA . 27141 1 136 . 1 1 14 14 LEU CB C 13 43.045 0.029 . 1 . . . . . 14 Leu CB . 27141 1 137 . 1 1 14 14 LEU CG C 13 27.251 0.000 . 1 . . . . . 14 Leu CG . 27141 1 138 . 1 1 14 14 LEU CD1 C 13 22.847 0.000 . 2 . . . . . 14 Leu CD1 . 27141 1 139 . 1 1 14 14 LEU CD2 C 13 22.657 0.031 . 2 . . . . . 14 Leu CD2 . 27141 1 140 . 1 1 14 14 LEU N N 15 124.000 0.098 . 1 . . . . . 14 Leu N . 27141 1 141 . 1 1 15 15 ALA H H 1 9.364 0.014 . 1 . . . . . 15 Ala H . 27141 1 142 . 1 1 15 15 ALA HA H 1 4.051 0.000 . 1 . . . . . 15 Ala HA . 27141 1 143 . 1 1 15 15 ALA HB1 H 1 1.561 0.006 . 1 . . . . . 15 Ala HB1 . 27141 1 144 . 1 1 15 15 ALA HB2 H 1 1.561 0.006 . 1 . . . . . 15 Ala HB2 . 27141 1 145 . 1 1 15 15 ALA HB3 H 1 1.561 0.006 . 1 . . . . . 15 Ala HB3 . 27141 1 146 . 1 1 15 15 ALA CA C 13 57.924 0.002 . 1 . . . . . 15 Ala CA . 27141 1 147 . 1 1 15 15 ALA CB C 13 15.191 0.030 . 1 . . . . . 15 Ala CB . 27141 1 148 . 1 1 15 15 ALA N N 15 120.429 0.072 . 1 . . . . . 15 Ala N . 27141 1 149 . 1 1 16 16 PRO HA H 1 4.395 0.006 . 1 . . . . . 16 Pro HA . 27141 1 150 . 1 1 16 16 PRO HB2 H 1 2.273 0.001 . 2 . . . . . 16 Pro HB2 . 27141 1 151 . 1 1 16 16 PRO HB3 H 1 1.993 0.000 . 2 . . . . . 16 Pro HB3 . 27141 1 152 . 1 1 16 16 PRO HG2 H 1 1.335 0.000 . 1 . . . . . 16 Pro HG2 . 27141 1 153 . 1 1 16 16 PRO HD2 H 1 3.602 0.019 . 1 . . . . . 16 Pro HD2 . 27141 1 154 . 1 1 16 16 PRO C C 13 179.336 0.000 . 1 . . . . . 16 Pro C . 27141 1 155 . 1 1 16 16 PRO CA C 13 65.274 0.042 . 1 . . . . . 16 Pro CA . 27141 1 156 . 1 1 16 16 PRO CB C 13 30.282 0.027 . 1 . . . . . 16 Pro CB . 27141 1 157 . 1 1 16 16 PRO CG C 13 28.168 0.000 . 1 . . . . . 16 Pro CG . 27141 1 158 . 1 1 16 16 PRO CD C 13 49.658 0.001 . 1 . . . . . 16 Pro CD . 27141 1 159 . 1 1 17 17 ALA H H 1 6.736 0.025 . 1 . . . . . 17 Ala H . 27141 1 160 . 1 1 17 17 ALA HA H 1 4.224 0.023 . 1 . . . . . 17 Ala HA . 27141 1 161 . 1 1 17 17 ALA HB1 H 1 1.460 0.021 . 1 . . . . . 17 Ala HB1 . 27141 1 162 . 1 1 17 17 ALA HB2 H 1 1.460 0.021 . 1 . . . . . 17 Ala HB2 . 27141 1 163 . 1 1 17 17 ALA HB3 H 1 1.460 0.021 . 1 . . . . . 17 Ala HB3 . 27141 1 164 . 1 1 17 17 ALA C C 13 179.796 0.000 . 1 . . . . . 17 Ala C . 27141 1 165 . 1 1 17 17 ALA CA C 13 55.164 0.019 . 1 . . . . . 17 Ala CA . 27141 1 166 . 1 1 17 17 ALA CB C 13 19.770 0.072 . 1 . . . . . 17 Ala CB . 27141 1 167 . 1 1 17 17 ALA N N 15 120.840 0.120 . 1 . . . . . 17 Ala N . 27141 1 168 . 1 1 18 18 LEU H H 1 8.438 0.018 . 1 . . . . . 18 Leu H . 27141 1 169 . 1 1 18 18 LEU HA H 1 3.797 0.018 . 1 . . . . . 18 Leu HA . 27141 1 170 . 1 1 18 18 LEU HB2 H 1 1.442 0.017 . 2 . . . . . 18 Leu HB2 . 27141 1 171 . 1 1 18 18 LEU HB3 H 1 1.157 0.009 . 2 . . . . . 18 Leu HB3 . 27141 1 172 . 1 1 18 18 LEU HG H 1 1.891 0.017 . 1 . . . . . 18 Leu HG . 27141 1 173 . 1 1 18 18 LEU HD11 H 1 0.304 0.005 . 2 . . . . . 18 Leu HD11 . 27141 1 174 . 1 1 18 18 LEU HD12 H 1 0.304 0.005 . 2 . . . . . 18 Leu HD12 . 27141 1 175 . 1 1 18 18 LEU HD13 H 1 0.304 0.005 . 2 . . . . . 18 Leu HD13 . 27141 1 176 . 1 1 18 18 LEU HD21 H 1 0.076 0.016 . 2 . . . . . 18 Leu HD21 . 27141 1 177 . 1 1 18 18 LEU HD22 H 1 0.076 0.016 . 2 . . . . . 18 Leu HD22 . 27141 1 178 . 1 1 18 18 LEU HD23 H 1 0.076 0.016 . 2 . . . . . 18 Leu HD23 . 27141 1 179 . 1 1 18 18 LEU C C 13 179.229 0.000 . 1 . . . . . 18 Leu C . 27141 1 180 . 1 1 18 18 LEU CA C 13 57.396 0.023 . 1 . . . . . 18 Leu CA . 27141 1 181 . 1 1 18 18 LEU CB C 13 41.520 0.061 . 1 . . . . . 18 Leu CB . 27141 1 182 . 1 1 18 18 LEU CG C 13 26.467 0.000 . 1 . . . . . 18 Leu CG . 27141 1 183 . 1 1 18 18 LEU CD1 C 13 22.919 0.068 . 1 . . . . . 18 Leu CD1 . 27141 1 184 . 1 1 18 18 LEU N N 15 118.968 0.066 . 1 . . . . . 18 Leu N . 27141 1 185 . 1 1 19 19 ALA H H 1 7.680 0.011 . 1 . . . . . 19 Ala H . 27141 1 186 . 1 1 19 19 ALA HA H 1 4.268 0.020 . 1 . . . . . 19 Ala HA . 27141 1 187 . 1 1 19 19 ALA HB1 H 1 1.513 0.022 . 1 . . . . . 19 Ala HB1 . 27141 1 188 . 1 1 19 19 ALA HB2 H 1 1.513 0.022 . 1 . . . . . 19 Ala HB2 . 27141 1 189 . 1 1 19 19 ALA HB3 H 1 1.513 0.022 . 1 . . . . . 19 Ala HB3 . 27141 1 190 . 1 1 19 19 ALA C C 13 180.900 0.000 . 1 . . . . . 19 Ala C . 27141 1 191 . 1 1 19 19 ALA CA C 13 55.056 0.038 . 1 . . . . . 19 Ala CA . 27141 1 192 . 1 1 19 19 ALA CB C 13 17.525 0.028 . 1 . . . . . 19 Ala CB . 27141 1 193 . 1 1 19 19 ALA N N 15 122.188 0.047 . 1 . . . . . 19 Ala N . 27141 1 194 . 1 1 20 20 HIS H H 1 8.051 0.018 . 1 . . . . . 20 His H . 27141 1 195 . 1 1 20 20 HIS HA H 1 4.547 0.018 . 1 . . . . . 20 His HA . 27141 1 196 . 1 1 20 20 HIS HB2 H 1 3.432 0.028 . 2 . . . . . 20 His HB2 . 27141 1 197 . 1 1 20 20 HIS HB3 H 1 3.345 0.019 . 2 . . . . . 20 His HB3 . 27141 1 198 . 1 1 20 20 HIS HD1 H 1 7.270 0.000 . 1 . . . . . 20 His HD1 . 27141 1 199 . 1 1 20 20 HIS HD2 H 1 7.390 0.000 . 1 . . . . . 20 His HD2 . 27141 1 200 . 1 1 20 20 HIS HE1 H 1 7.886 0.004 . 1 . . . . . 20 His HE1 . 27141 1 201 . 1 1 20 20 HIS HE2 H 1 7.969 0.000 . 1 . . . . . 20 His HE2 . 27141 1 202 . 1 1 20 20 HIS C C 13 177.942 0.000 . 1 . . . . . 20 His C . 27141 1 203 . 1 1 20 20 HIS CA C 13 57.718 0.022 . 1 . . . . . 20 His CA . 27141 1 204 . 1 1 20 20 HIS CB C 13 30.128 0.018 . 1 . . . . . 20 His CB . 27141 1 205 . 1 1 20 20 HIS CE1 C 13 135.877 0.000 . 1 . . . . . 20 His CE1 . 27141 1 206 . 1 1 20 20 HIS N N 15 118.562 0.067 . 1 . . . . . 20 His N . 27141 1 207 . 1 1 21 21 PHE H H 1 9.168 0.018 . 1 . . . . . 21 Phe H . 27141 1 208 . 1 1 21 21 PHE HA H 1 4.693 0.000 . 1 . . . . . 21 Phe HA . 27141 1 209 . 1 1 21 21 PHE HB2 H 1 2.856 0.008 . 2 . . . . . 21 Phe HB2 . 27141 1 210 . 1 1 21 21 PHE HB3 H 1 3.191 0.018 . 2 . . . . . 21 Phe HB3 . 27141 1 211 . 1 1 21 21 PHE HD1 H 1 6.460 0.021 . 1 . . . . . 21 Phe HD1 . 27141 1 212 . 1 1 21 21 PHE HD2 H 1 6.460 0.021 . 1 . . . . . 21 Phe HD2 . 27141 1 213 . 1 1 21 21 PHE HE1 H 1 6.438 0.023 . 1 . . . . . 21 Phe HE1 . 27141 1 214 . 1 1 21 21 PHE HE2 H 1 6.438 0.023 . 1 . . . . . 21 Phe HE2 . 27141 1 215 . 1 1 21 21 PHE CA C 13 62.967 0.004 . 1 . . . . . 21 Phe CA . 27141 1 216 . 1 1 21 21 PHE CB C 13 39.342 0.015 . 1 . . . . . 21 Phe CB . 27141 1 217 . 1 1 21 21 PHE CD1 C 13 134.219 0.000 . 1 . . . . . 21 Phe CD1 . 27141 1 218 . 1 1 21 21 PHE CD2 C 13 134.219 0.000 . 1 . . . . . 21 Phe CD2 . 27141 1 219 . 1 1 21 21 PHE CE1 C 13 131.285 0.000 . 1 . . . . . 21 Phe CE1 . 27141 1 220 . 1 1 21 21 PHE CE2 C 13 131.285 0.000 . 1 . . . . . 21 Phe CE2 . 27141 1 221 . 1 1 21 21 PHE N N 15 122.760 0.133 . 1 . . . . . 21 Phe N . 27141 1 222 . 1 1 22 22 GLY H H 1 8.848 0.017 . 1 . . . . . 22 Gly H . 27141 1 223 . 1 1 22 22 GLY HA2 H 1 4.122 0.005 . 2 . . . . . 22 Gly HA2 . 27141 1 224 . 1 1 22 22 GLY HA3 H 1 3.690 0.007 . 2 . . . . . 22 Gly HA3 . 27141 1 225 . 1 1 22 22 GLY C C 13 175.923 0.001 . 1 . . . . . 22 Gly C . 27141 1 226 . 1 1 22 22 GLY CA C 13 47.647 0.023 . 1 . . . . . 22 Gly CA . 27141 1 227 . 1 1 22 22 GLY N N 15 105.139 0.099 . 1 . . . . . 22 Gly N . 27141 1 228 . 1 1 23 23 GLN H H 1 7.717 0.017 . 1 . . . . . 23 Gln H . 27141 1 229 . 1 1 23 23 GLN HA H 1 4.148 0.014 . 1 . . . . . 23 Gln HA . 27141 1 230 . 1 1 23 23 GLN HB2 H 1 2.194 0.007 . 2 . . . . . 23 Gln HB2 . 27141 1 231 . 1 1 23 23 GLN HB3 H 1 2.066 0.001 . 2 . . . . . 23 Gln HB3 . 27141 1 232 . 1 1 23 23 GLN HG2 H 1 2.468 0.027 . 2 . . . . . 23 Gln HG2 . 27141 1 233 . 1 1 23 23 GLN HG3 H 1 2.371 0.005 . 2 . . . . . 23 Gln HG3 . 27141 1 234 . 1 1 23 23 GLN HE21 H 1 6.643 0.031 . 1 . . . . . 23 Gln HE21 . 27141 1 235 . 1 1 23 23 GLN HE22 H 1 7.560 0.028 . 1 . . . . . 23 Gln HE22 . 27141 1 236 . 1 1 23 23 GLN C C 13 178.786 0.000 . 1 . . . . . 23 Gln C . 27141 1 237 . 1 1 23 23 GLN CA C 13 58.483 0.042 . 1 . . . . . 23 Gln CA . 27141 1 238 . 1 1 23 23 GLN CB C 13 28.672 0.037 . 1 . . . . . 23 Gln CB . 27141 1 239 . 1 1 23 23 GLN CG C 13 33.798 0.023 . 1 . . . . . 23 Gln CG . 27141 1 240 . 1 1 23 23 GLN N N 15 119.272 0.070 . 1 . . . . . 23 Gln N . 27141 1 241 . 1 1 23 23 GLN NE2 N 15 111.656 0.214 . 1 . . . . . 23 Gln NE2 . 27141 1 242 . 1 1 24 24 SER H H 1 8.310 0.014 . 1 . . . . . 24 Ser H . 27141 1 243 . 1 1 24 24 SER HA H 1 4.086 0.017 . 1 . . . . . 24 Ser HA . 27141 1 244 . 1 1 24 24 SER HB2 H 1 3.782 0.024 . 2 . . . . . 24 Ser HB2 . 27141 1 245 . 1 1 24 24 SER HB3 H 1 3.598 0.023 . 2 . . . . . 24 Ser HB3 . 27141 1 246 . 1 1 24 24 SER HG H 1 3.599 0.000 . 1 . . . . . 24 Ser HG . 27141 1 247 . 1 1 24 24 SER C C 13 174.415 0.000 . 1 . . . . . 24 Ser C . 27141 1 248 . 1 1 24 24 SER CA C 13 61.893 0.035 . 1 . . . . . 24 Ser CA . 27141 1 249 . 1 1 24 24 SER CB C 13 63.874 0.091 . 1 . . . . . 24 Ser CB . 27141 1 250 . 1 1 24 24 SER N N 15 115.613 0.087 . 1 . . . . . 24 Ser N . 27141 1 251 . 1 1 25 25 ALA H H 1 8.284 0.011 . 1 . . . . . 25 Ala H . 27141 1 252 . 1 1 25 25 ALA HA H 1 3.877 0.015 . 1 . . . . . 25 Ala HA . 27141 1 253 . 1 1 25 25 ALA HB1 H 1 1.028 0.016 . 1 . . . . . 25 Ala HB1 . 27141 1 254 . 1 1 25 25 ALA HB2 H 1 1.028 0.016 . 1 . . . . . 25 Ala HB2 . 27141 1 255 . 1 1 25 25 ALA HB3 H 1 1.028 0.016 . 1 . . . . . 25 Ala HB3 . 27141 1 256 . 1 1 25 25 ALA C C 13 175.576 0.000 . 1 . . . . . 25 Ala C . 27141 1 257 . 1 1 25 25 ALA CA C 13 51.631 0.070 . 1 . . . . . 25 Ala CA . 27141 1 258 . 1 1 25 25 ALA CB C 13 20.110 0.025 . 1 . . . . . 25 Ala CB . 27141 1 259 . 1 1 25 25 ALA N N 15 119.117 0.028 . 1 . . . . . 25 Ala N . 27141 1 260 . 1 1 26 26 HIS H H 1 7.526 0.016 . 1 . . . . . 26 His H . 27141 1 261 . 1 1 26 26 HIS HA H 1 4.274 0.018 . 1 . . . . . 26 His HA . 27141 1 262 . 1 1 26 26 HIS HB2 H 1 3.301 0.014 . 2 . . . . . 26 His HB2 . 27141 1 263 . 1 1 26 26 HIS HB3 H 1 3.459 0.018 . 2 . . . . . 26 His HB3 . 27141 1 264 . 1 1 26 26 HIS HD1 H 1 7.160 0.002 . 1 . . . . . 26 His HD1 . 27141 1 265 . 1 1 26 26 HIS HD2 H 1 7.297 0.003 . 1 . . . . . 26 His HD2 . 27141 1 266 . 1 1 26 26 HIS HE1 H 1 8.346 0.004 . 1 . . . . . 26 His HE1 . 27141 1 267 . 1 1 26 26 HIS C C 13 174.292 0.000 . 1 . . . . . 26 His C . 27141 1 268 . 1 1 26 26 HIS CA C 13 56.144 0.046 . 1 . . . . . 26 His CA . 27141 1 269 . 1 1 26 26 HIS CB C 13 25.731 0.022 . 1 . . . . . 26 His CB . 27141 1 270 . 1 1 26 26 HIS CE1 C 13 135.868 0.000 . 1 . . . . . 26 His CE1 . 27141 1 271 . 1 1 26 26 HIS N N 15 113.979 0.051 . 1 . . . . . 26 His N . 27141 1 272 . 1 1 27 27 ILE H H 1 7.783 0.013 . 1 . . . . . 27 Ile H . 27141 1 273 . 1 1 27 27 ILE HA H 1 4.941 0.013 . 1 . . . . . 27 Ile HA . 27141 1 274 . 1 1 27 27 ILE HB H 1 1.996 0.015 . 1 . . . . . 27 Ile HB . 27141 1 275 . 1 1 27 27 ILE HG12 H 1 1.295 0.007 . 2 . . . . . 27 Ile HG12 . 27141 1 276 . 1 1 27 27 ILE HG13 H 1 0.944 0.003 . 2 . . . . . 27 Ile HG13 . 27141 1 277 . 1 1 27 27 ILE HG21 H 1 1.242 0.000 . 1 . . . . . 27 Ile HG21 . 27141 1 278 . 1 1 27 27 ILE HG22 H 1 1.242 0.000 . 1 . . . . . 27 Ile HG22 . 27141 1 279 . 1 1 27 27 ILE HG23 H 1 1.242 0.000 . 1 . . . . . 27 Ile HG23 . 27141 1 280 . 1 1 27 27 ILE HD11 H 1 0.644 0.020 . 1 . . . . . 27 Ile HD11 . 27141 1 281 . 1 1 27 27 ILE HD12 H 1 0.644 0.020 . 1 . . . . . 27 Ile HD12 . 27141 1 282 . 1 1 27 27 ILE HD13 H 1 0.644 0.020 . 1 . . . . . 27 Ile HD13 . 27141 1 283 . 1 1 27 27 ILE C C 13 174.509 0.000 . 1 . . . . . 27 Ile C . 27141 1 284 . 1 1 27 27 ILE CA C 13 58.816 0.075 . 1 . . . . . 27 Ile CA . 27141 1 285 . 1 1 27 27 ILE CB C 13 42.197 0.006 . 1 . . . . . 27 Ile CB . 27141 1 286 . 1 1 27 27 ILE CG1 C 13 26.146 0.000 . 1 . . . . . 27 Ile CG1 . 27141 1 287 . 1 1 27 27 ILE CD1 C 13 18.333 0.000 . 1 . . . . . 27 Ile CD1 . 27141 1 288 . 1 1 27 27 ILE N N 15 110.447 0.036 . 1 . . . . . 27 Ile N . 27141 1 289 . 1 1 28 28 LEU H H 1 8.585 0.014 . 1 . . . . . 28 Leu H . 27141 1 290 . 1 1 28 28 LEU HA H 1 4.603 0.019 . 1 . . . . . 28 Leu HA . 27141 1 291 . 1 1 28 28 LEU HB2 H 1 1.623 0.018 . 2 . . . . . 28 Leu HB2 . 27141 1 292 . 1 1 28 28 LEU HB3 H 1 1.418 0.004 . 2 . . . . . 28 Leu HB3 . 27141 1 293 . 1 1 28 28 LEU HG H 1 1.161 0.001 . 1 . . . . . 28 Leu HG . 27141 1 294 . 1 1 28 28 LEU HD11 H 1 0.885 0.008 . 2 . . . . . 28 Leu HD11 . 27141 1 295 . 1 1 28 28 LEU HD12 H 1 0.885 0.008 . 2 . . . . . 28 Leu HD12 . 27141 1 296 . 1 1 28 28 LEU HD13 H 1 0.885 0.008 . 2 . . . . . 28 Leu HD13 . 27141 1 297 . 1 1 28 28 LEU HD21 H 1 0.618 0.000 . 2 . . . . . 28 Leu HD21 . 27141 1 298 . 1 1 28 28 LEU HD22 H 1 0.618 0.000 . 2 . . . . . 28 Leu HD22 . 27141 1 299 . 1 1 28 28 LEU HD23 H 1 0.618 0.000 . 2 . . . . . 28 Leu HD23 . 27141 1 300 . 1 1 28 28 LEU C C 13 175.393 0.000 . 1 . . . . . 28 Leu C . 27141 1 301 . 1 1 28 28 LEU CA C 13 54.194 0.015 . 1 . . . . . 28 Leu CA . 27141 1 302 . 1 1 28 28 LEU CB C 13 42.746 0.047 . 1 . . . . . 28 Leu CB . 27141 1 303 . 1 1 28 28 LEU CG C 13 27.236 0.093 . 1 . . . . . 28 Leu CG . 27141 1 304 . 1 1 28 28 LEU CD1 C 13 24.480 0.029 . 1 . . . . . 28 Leu CD1 . 27141 1 305 . 1 1 28 28 LEU N N 15 123.855 0.050 . 1 . . . . . 28 Leu N . 27141 1 306 . 1 1 29 29 LEU H H 1 8.445 0.011 . 1 . . . . . 29 Leu H . 27141 1 307 . 1 1 29 29 LEU HA H 1 5.205 0.016 . 1 . . . . . 29 Leu HA . 27141 1 308 . 1 1 29 29 LEU HB2 H 1 1.781 0.022 . 2 . . . . . 29 Leu HB2 . 27141 1 309 . 1 1 29 29 LEU HB3 H 1 1.504 0.014 . 2 . . . . . 29 Leu HB3 . 27141 1 310 . 1 1 29 29 LEU HG H 1 1.457 0.002 . 1 . . . . . 29 Leu HG . 27141 1 311 . 1 1 29 29 LEU HD11 H 1 0.836 0.016 . 1 . . . . . 29 Leu HD11 . 27141 1 312 . 1 1 29 29 LEU HD12 H 1 0.836 0.016 . 1 . . . . . 29 Leu HD12 . 27141 1 313 . 1 1 29 29 LEU HD13 H 1 0.836 0.016 . 1 . . . . . 29 Leu HD13 . 27141 1 314 . 1 1 29 29 LEU C C 13 175.809 0.000 . 1 . . . . . 29 Leu C . 27141 1 315 . 1 1 29 29 LEU CA C 13 53.745 0.055 . 1 . . . . . 29 Leu CA . 27141 1 316 . 1 1 29 29 LEU CB C 13 45.124 0.059 . 1 . . . . . 29 Leu CB . 27141 1 317 . 1 1 29 29 LEU CG C 13 26.247 0.000 . 1 . . . . . 29 Leu CG . 27141 1 318 . 1 1 29 29 LEU CD1 C 13 26.286 0.033 . 1 . . . . . 29 Leu CD1 . 27141 1 319 . 1 1 29 29 LEU N N 15 125.573 0.036 . 1 . . . . . 29 Leu N . 27141 1 320 . 1 1 30 30 SER H H 1 8.758 0.011 . 1 . . . . . 30 Ser H . 27141 1 321 . 1 1 30 30 SER HA H 1 4.684 0.019 . 1 . . . . . 30 Ser HA . 27141 1 322 . 1 1 30 30 SER HB2 H 1 3.727 0.014 . 2 . . . . . 30 Ser HB2 . 27141 1 323 . 1 1 30 30 SER HB3 H 1 3.648 0.002 . 2 . . . . . 30 Ser HB3 . 27141 1 324 . 1 1 30 30 SER C C 13 172.957 0.000 . 1 . . . . . 30 Ser C . 27141 1 325 . 1 1 30 30 SER CA C 13 56.904 0.056 . 1 . . . . . 30 Ser CA . 27141 1 326 . 1 1 30 30 SER CB C 13 64.435 0.086 . 1 . . . . . 30 Ser CB . 27141 1 327 . 1 1 30 30 SER N N 15 118.426 0.030 . 1 . . . . . 30 Ser N . 27141 1 328 . 1 1 31 31 TYR H H 1 7.616 0.015 . 1 . . . . . 31 Tyr H . 27141 1 329 . 1 1 31 31 TYR HA H 1 5.096 0.018 . 1 . . . . . 31 Tyr HA . 27141 1 330 . 1 1 31 31 TYR HB2 H 1 3.183 0.020 . 2 . . . . . 31 Tyr HB2 . 27141 1 331 . 1 1 31 31 TYR HB3 H 1 2.618 0.005 . 2 . . . . . 31 Tyr HB3 . 27141 1 332 . 1 1 31 31 TYR HD1 H 1 6.630 0.005 . 1 . . . . . 31 Tyr HD1 . 27141 1 333 . 1 1 31 31 TYR HD2 H 1 6.630 0.005 . 1 . . . . . 31 Tyr HD2 . 27141 1 334 . 1 1 31 31 TYR HE1 H 1 6.605 0.006 . 1 . . . . . 31 Tyr HE1 . 27141 1 335 . 1 1 31 31 TYR HE2 H 1 6.605 0.006 . 1 . . . . . 31 Tyr HE2 . 27141 1 336 . 1 1 31 31 TYR CA C 13 54.548 0.065 . 1 . . . . . 31 Tyr CA . 27141 1 337 . 1 1 31 31 TYR CB C 13 37.207 0.010 . 1 . . . . . 31 Tyr CB . 27141 1 338 . 1 1 31 31 TYR CD1 C 13 134.223 0.011 . 1 . . . . . 31 Tyr CD1 . 27141 1 339 . 1 1 31 31 TYR CD2 C 13 134.223 0.011 . 1 . . . . . 31 Tyr CD2 . 27141 1 340 . 1 1 31 31 TYR CE1 C 13 117.623 0.010 . 1 . . . . . 31 Tyr CE1 . 27141 1 341 . 1 1 31 31 TYR CE2 C 13 117.623 0.010 . 1 . . . . . 31 Tyr CE2 . 27141 1 342 . 1 1 31 31 TYR N N 15 120.515 0.112 . 1 . . . . . 31 Tyr N . 27141 1 343 . 1 1 32 32 PRO HA H 1 4.698 0.013 . 1 . . . . . 32 Pro HA . 27141 1 344 . 1 1 32 32 PRO HB2 H 1 2.388 0.012 . 2 . . . . . 32 Pro HB2 . 27141 1 345 . 1 1 32 32 PRO HB3 H 1 2.265 0.000 . 2 . . . . . 32 Pro HB3 . 27141 1 346 . 1 1 32 32 PRO HG2 H 1 2.087 0.010 . 1 . . . . . 32 Pro HG2 . 27141 1 347 . 1 1 32 32 PRO HD2 H 1 3.638 0.002 . 2 . . . . . 32 Pro HD2 . 27141 1 348 . 1 1 32 32 PRO HD3 H 1 3.994 0.015 . 2 . . . . . 32 Pro HD3 . 27141 1 349 . 1 1 32 32 PRO C C 13 178.524 0.000 . 1 . . . . . 32 Pro C . 27141 1 350 . 1 1 32 32 PRO CA C 13 61.616 0.015 . 1 . . . . . 32 Pro CA . 27141 1 351 . 1 1 32 32 PRO CB C 13 31.625 0.033 . 1 . . . . . 32 Pro CB . 27141 1 352 . 1 1 32 32 PRO CG C 13 27.616 0.007 . 1 . . . . . 32 Pro CG . 27141 1 353 . 1 1 32 32 PRO CD C 13 50.839 0.024 . 1 . . . . . 32 Pro CD . 27141 1 354 . 1 1 33 33 THR H H 1 8.565 0.013 . 1 . . . . . 33 Thr H . 27141 1 355 . 1 1 33 33 THR HA H 1 4.733 0.001 . 1 . . . . . 33 Thr HA . 27141 1 356 . 1 1 33 33 THR HB H 1 3.989 0.023 . 1 . . . . . 33 Thr HB . 27141 1 357 . 1 1 33 33 THR HG21 H 1 1.286 0.022 . 1 . . . . . 33 Thr HG21 . 27141 1 358 . 1 1 33 33 THR HG22 H 1 1.286 0.022 . 1 . . . . . 33 Thr HG22 . 27141 1 359 . 1 1 33 33 THR HG23 H 1 1.286 0.022 . 1 . . . . . 33 Thr HG23 . 27141 1 360 . 1 1 33 33 THR C C 13 176.703 0.000 . 1 . . . . . 33 Thr C . 27141 1 361 . 1 1 33 33 THR CA C 13 65.905 0.035 . 1 . . . . . 33 Thr CA . 27141 1 362 . 1 1 33 33 THR CB C 13 68.571 0.032 . 1 . . . . . 33 Thr CB . 27141 1 363 . 1 1 33 33 THR CG2 C 13 22.123 0.064 . 1 . . . . . 33 Thr CG2 . 27141 1 364 . 1 1 33 33 THR N N 15 120.209 0.116 . 1 . . . . . 33 Thr N . 27141 1 365 . 1 1 34 34 ALA H H 1 8.753 0.010 . 1 . . . . . 34 Ala H . 27141 1 366 . 1 1 34 34 ALA HA H 1 4.191 0.004 . 1 . . . . . 34 Ala HA . 27141 1 367 . 1 1 34 34 ALA HB1 H 1 1.413 0.022 . 1 . . . . . 34 Ala HB1 . 27141 1 368 . 1 1 34 34 ALA HB2 H 1 1.413 0.022 . 1 . . . . . 34 Ala HB2 . 27141 1 369 . 1 1 34 34 ALA HB3 H 1 1.413 0.022 . 1 . . . . . 34 Ala HB3 . 27141 1 370 . 1 1 34 34 ALA C C 13 179.777 0.000 . 1 . . . . . 34 Ala C . 27141 1 371 . 1 1 34 34 ALA CA C 13 54.663 0.103 . 1 . . . . . 34 Ala CA . 27141 1 372 . 1 1 34 34 ALA CB C 13 18.501 0.037 . 1 . . . . . 34 Ala CB . 27141 1 373 . 1 1 34 34 ALA N N 15 121.801 0.058 . 1 . . . . . 34 Ala N . 27141 1 374 . 1 1 35 35 LEU H H 1 7.698 0.016 . 1 . . . . . 35 Leu H . 27141 1 375 . 1 1 35 35 LEU HA H 1 4.217 0.015 . 1 . . . . . 35 Leu HA . 27141 1 376 . 1 1 35 35 LEU HB2 H 1 1.712 0.008 . 2 . . . . . 35 Leu HB2 . 27141 1 377 . 1 1 35 35 LEU HB3 H 1 1.595 0.001 . 2 . . . . . 35 Leu HB3 . 27141 1 378 . 1 1 35 35 LEU HG H 1 1.161 0.000 . 1 . . . . . 35 Leu HG . 27141 1 379 . 1 1 35 35 LEU HD11 H 1 0.820 0.007 . 2 . . . . . 35 Leu HD11 . 27141 1 380 . 1 1 35 35 LEU HD12 H 1 0.820 0.007 . 2 . . . . . 35 Leu HD12 . 27141 1 381 . 1 1 35 35 LEU HD13 H 1 0.820 0.007 . 2 . . . . . 35 Leu HD13 . 27141 1 382 . 1 1 35 35 LEU HD21 H 1 0.769 0.006 . 2 . . . . . 35 Leu HD21 . 27141 1 383 . 1 1 35 35 LEU HD22 H 1 0.769 0.006 . 2 . . . . . 35 Leu HD22 . 27141 1 384 . 1 1 35 35 LEU HD23 H 1 0.769 0.006 . 2 . . . . . 35 Leu HD23 . 27141 1 385 . 1 1 35 35 LEU C C 13 176.808 0.000 . 1 . . . . . 35 Leu C . 27141 1 386 . 1 1 35 35 LEU CA C 13 56.569 0.025 . 1 . . . . . 35 Leu CA . 27141 1 387 . 1 1 35 35 LEU CB C 13 42.959 0.038 . 1 . . . . . 35 Leu CB . 27141 1 388 . 1 1 35 35 LEU CG C 13 27.302 0.000 . 1 . . . . . 35 Leu CG . 27141 1 389 . 1 1 35 35 LEU CD2 C 13 24.708 0.063 . 1 . . . . . 35 Leu CD2 . 27141 1 390 . 1 1 35 35 LEU N N 15 115.949 0.051 . 1 . . . . . 35 Leu N . 27141 1 391 . 1 1 36 36 THR H H 1 7.480 0.018 . 1 . . . . . 36 Thr H . 27141 1 392 . 1 1 36 36 THR HA H 1 4.135 0.000 . 1 . . . . . 36 Thr HA . 27141 1 393 . 1 1 36 36 THR HB H 1 3.944 0.024 . 1 . . . . . 36 Thr HB . 27141 1 394 . 1 1 36 36 THR HG21 H 1 0.700 0.018 . 1 . . . . . 36 Thr HG21 . 27141 1 395 . 1 1 36 36 THR HG22 H 1 0.700 0.018 . 1 . . . . . 36 Thr HG22 . 27141 1 396 . 1 1 36 36 THR HG23 H 1 0.700 0.018 . 1 . . . . . 36 Thr HG23 . 27141 1 397 . 1 1 36 36 THR C C 13 175.717 0.000 . 1 . . . . . 36 Thr C . 27141 1 398 . 1 1 36 36 THR CA C 13 62.075 0.032 . 1 . . . . . 36 Thr CA . 27141 1 399 . 1 1 36 36 THR CB C 13 69.103 0.021 . 1 . . . . . 36 Thr CB . 27141 1 400 . 1 1 36 36 THR CG2 C 13 22.572 0.000 . 1 . . . . . 36 Thr CG2 . 27141 1 401 . 1 1 36 36 THR N N 15 131.821 0.086 . 1 . . . . . 36 Thr N . 27141 1 402 . 1 1 37 37 GLU H H 1 7.353 0.021 . 1 . . . . . 37 Glu H . 27141 1 403 . 1 1 37 37 GLU HA H 1 4.082 0.023 . 1 . . . . . 37 Glu HA . 27141 1 404 . 1 1 37 37 GLU HB2 H 1 2.051 0.012 . 2 . . . . . 37 Glu HB2 . 27141 1 405 . 1 1 37 37 GLU HB3 H 1 1.975 0.003 . 2 . . . . . 37 Glu HB3 . 27141 1 406 . 1 1 37 37 GLU HG2 H 1 2.297 0.013 . 2 . . . . . 37 Glu HG2 . 27141 1 407 . 1 1 37 37 GLU HG3 H 1 2.350 0.001 . 2 . . . . . 37 Glu HG3 . 27141 1 408 . 1 1 37 37 GLU C C 13 177.464 0.000 . 1 . . . . . 37 Glu C . 27141 1 409 . 1 1 37 37 GLU CA C 13 58.009 0.093 . 1 . . . . . 37 Glu CA . 27141 1 410 . 1 1 37 37 GLU CB C 13 29.460 0.049 . 1 . . . . . 37 Glu CB . 27141 1 411 . 1 1 37 37 GLU CG C 13 35.824 0.009 . 1 . . . . . 37 Glu CG . 27141 1 412 . 1 1 37 37 GLU N N 15 124.830 0.118 . 1 . . . . . 37 Glu N . 27141 1 413 . 1 1 38 38 GLY H H 1 8.942 0.015 . 1 . . . . . 38 Gly H . 27141 1 414 . 1 1 38 38 GLY HA2 H 1 4.082 0.006 . 2 . . . . . 38 Gly HA2 . 27141 1 415 . 1 1 38 38 GLY HA3 H 1 3.753 0.021 . 2 . . . . . 38 Gly HA3 . 27141 1 416 . 1 1 38 38 GLY C C 13 174.066 0.000 . 1 . . . . . 38 Gly C . 27141 1 417 . 1 1 38 38 GLY CA C 13 45.964 0.061 . 1 . . . . . 38 Gly CA . 27141 1 418 . 1 1 38 38 GLY N N 15 112.999 0.059 . 1 . . . . . 38 Gly N . 27141 1 419 . 1 1 39 39 ARG H H 1 7.448 0.020 . 1 . . . . . 39 Arg H . 27141 1 420 . 1 1 39 39 ARG HA H 1 4.735 0.019 . 1 . . . . . 39 Arg HA . 27141 1 421 . 1 1 39 39 ARG HB2 H 1 1.581 0.004 . 2 . . . . . 39 Arg HB2 . 27141 1 422 . 1 1 39 39 ARG HB3 H 1 1.607 0.004 . 2 . . . . . 39 Arg HB3 . 27141 1 423 . 1 1 39 39 ARG HG2 H 1 1.477 0.024 . 1 . . . . . 39 Arg HG2 . 27141 1 424 . 1 1 39 39 ARG HD2 H 1 2.989 0.017 . 2 . . . . . 39 Arg HD2 . 27141 1 425 . 1 1 39 39 ARG HD3 H 1 3.294 0.013 . 2 . . . . . 39 Arg HD3 . 27141 1 426 . 1 1 39 39 ARG HE H 1 7.234 0.000 . 1 . . . . . 39 Arg HE . 27141 1 427 . 1 1 39 39 ARG C C 13 175.780 0.000 . 1 . . . . . 39 Arg C . 27141 1 428 . 1 1 39 39 ARG CA C 13 54.685 0.045 . 1 . . . . . 39 Arg CA . 27141 1 429 . 1 1 39 39 ARG CB C 13 32.898 0.061 . 1 . . . . . 39 Arg CB . 27141 1 430 . 1 1 39 39 ARG CG C 13 28.494 0.078 . 1 . . . . . 39 Arg CG . 27141 1 431 . 1 1 39 39 ARG CD C 13 43.176 0.037 . 1 . . . . . 39 Arg CD . 27141 1 432 . 1 1 39 39 ARG N N 15 117.588 0.051 . 1 . . . . . 39 Arg N . 27141 1 433 . 1 1 40 40 SER H H 1 8.958 0.011 . 1 . . . . . 40 Ser H . 27141 1 434 . 1 1 40 40 SER HA H 1 4.920 0.016 . 1 . . . . . 40 Ser HA . 27141 1 435 . 1 1 40 40 SER HB2 H 1 3.590 0.019 . 2 . . . . . 40 Ser HB2 . 27141 1 436 . 1 1 40 40 SER HB3 H 1 3.510 0.006 . 2 . . . . . 40 Ser HB3 . 27141 1 437 . 1 1 40 40 SER C C 13 171.380 0.000 . 1 . . . . . 40 Ser C . 27141 1 438 . 1 1 40 40 SER CA C 13 57.774 0.033 . 1 . . . . . 40 Ser CA . 27141 1 439 . 1 1 40 40 SER CB C 13 66.350 0.053 . 1 . . . . . 40 Ser CB . 27141 1 440 . 1 1 40 40 SER N N 15 117.718 0.050 . 1 . . . . . 40 Ser N . 27141 1 441 . 1 1 41 41 THR H H 1 8.842 0.013 . 1 . . . . . 41 Thr H . 27141 1 442 . 1 1 41 41 THR HA H 1 4.967 0.008 . 1 . . . . . 41 Thr HA . 27141 1 443 . 1 1 41 41 THR HB H 1 3.836 0.009 . 1 . . . . . 41 Thr HB . 27141 1 444 . 1 1 41 41 THR HG21 H 1 0.903 0.023 . 1 . . . . . 41 Thr HG21 . 27141 1 445 . 1 1 41 41 THR HG22 H 1 0.903 0.023 . 1 . . . . . 41 Thr HG22 . 27141 1 446 . 1 1 41 41 THR HG23 H 1 0.903 0.023 . 1 . . . . . 41 Thr HG23 . 27141 1 447 . 1 1 41 41 THR C C 13 174.367 0.000 . 1 . . . . . 41 Thr C . 27141 1 448 . 1 1 41 41 THR CA C 13 58.438 0.031 . 1 . . . . . 41 Thr CA . 27141 1 449 . 1 1 41 41 THR CB C 13 69.403 0.042 . 1 . . . . . 41 Thr CB . 27141 1 450 . 1 1 41 41 THR CG2 C 13 19.056 0.031 . 1 . . . . . 41 Thr CG2 . 27141 1 451 . 1 1 41 41 THR N N 15 113.079 0.069 . 1 . . . . . 41 Thr N . 27141 1 452 . 1 1 42 42 SER H H 1 9.059 0.008 . 1 . . . . . 42 Ser H . 27141 1 453 . 1 1 42 42 SER HA H 1 4.491 0.020 . 1 . . . . . 42 Ser HA . 27141 1 454 . 1 1 42 42 SER HB2 H 1 3.948 0.021 . 2 . . . . . 42 Ser HB2 . 27141 1 455 . 1 1 42 42 SER HB3 H 1 3.804 0.001 . 2 . . . . . 42 Ser HB3 . 27141 1 456 . 1 1 42 42 SER C C 13 174.393 0.000 . 1 . . . . . 42 Ser C . 27141 1 457 . 1 1 42 42 SER CA C 13 60.275 0.042 . 1 . . . . . 42 Ser CA . 27141 1 458 . 1 1 42 42 SER CB C 13 63.252 0.050 . 1 . . . . . 42 Ser CB . 27141 1 459 . 1 1 42 42 SER N N 15 124.910 0.095 . 1 . . . . . 42 Ser N . 27141 1 460 . 1 1 43 43 GLY H H 1 8.641 0.012 . 1 . . . . . 43 Gly H . 27141 1 461 . 1 1 43 43 GLY HA2 H 1 4.229 0.018 . 2 . . . . . 43 Gly HA2 . 27141 1 462 . 1 1 43 43 GLY HA3 H 1 2.954 0.016 . 2 . . . . . 43 Gly HA3 . 27141 1 463 . 1 1 43 43 GLY C C 13 171.649 0.000 . 1 . . . . . 43 Gly C . 27141 1 464 . 1 1 43 43 GLY CA C 13 43.448 0.058 . 1 . . . . . 43 Gly CA . 27141 1 465 . 1 1 43 43 GLY N N 15 110.404 0.035 . 1 . . . . . 43 Gly N . 27141 1 466 . 1 1 44 44 LEU H H 1 8.664 0.019 . 1 . . . . . 44 Leu H . 27141 1 467 . 1 1 44 44 LEU HA H 1 4.256 0.010 . 1 . . . . . 44 Leu HA . 27141 1 468 . 1 1 44 44 LEU HB2 H 1 1.162 0.002 . 2 . . . . . 44 Leu HB2 . 27141 1 469 . 1 1 44 44 LEU HB3 H 1 1.376 0.019 . 2 . . . . . 44 Leu HB3 . 27141 1 470 . 1 1 44 44 LEU HG H 1 0.966 0.016 . 1 . . . . . 44 Leu HG . 27141 1 471 . 1 1 44 44 LEU HD11 H 1 0.893 0.000 . 2 . . . . . 44 Leu HD11 . 27141 1 472 . 1 1 44 44 LEU HD12 H 1 0.893 0.000 . 2 . . . . . 44 Leu HD12 . 27141 1 473 . 1 1 44 44 LEU HD13 H 1 0.893 0.000 . 2 . . . . . 44 Leu HD13 . 27141 1 474 . 1 1 44 44 LEU HD21 H 1 0.064 0.016 . 2 . . . . . 44 Leu HD21 . 27141 1 475 . 1 1 44 44 LEU HD22 H 1 0.064 0.016 . 2 . . . . . 44 Leu HD22 . 27141 1 476 . 1 1 44 44 LEU HD23 H 1 0.064 0.016 . 2 . . . . . 44 Leu HD23 . 27141 1 477 . 1 1 44 44 LEU C C 13 173.073 0.000 . 1 . . . . . 44 Leu C . 27141 1 478 . 1 1 44 44 LEU CA C 13 55.381 0.056 . 1 . . . . . 44 Leu CA . 27141 1 479 . 1 1 44 44 LEU CB C 13 45.925 0.032 . 1 . . . . . 44 Leu CB . 27141 1 480 . 1 1 44 44 LEU CG C 13 27.051 0.039 . 1 . . . . . 44 Leu CG . 27141 1 481 . 1 1 44 44 LEU CD2 C 13 24.610 0.031 . 1 . . . . . 44 Leu CD2 . 27141 1 482 . 1 1 44 44 LEU N N 15 118.382 0.056 . 1 . . . . . 44 Leu N . 27141 1 483 . 1 1 45 45 ALA H H 1 8.620 0.009 . 1 . . . . . 45 Ala H . 27141 1 484 . 1 1 45 45 ALA HA H 1 5.151 0.016 . 1 . . . . . 45 Ala HA . 27141 1 485 . 1 1 45 45 ALA HB1 H 1 1.339 0.021 . 1 . . . . . 45 Ala HB1 . 27141 1 486 . 1 1 45 45 ALA HB2 H 1 1.339 0.021 . 1 . . . . . 45 Ala HB2 . 27141 1 487 . 1 1 45 45 ALA HB3 H 1 1.339 0.021 . 1 . . . . . 45 Ala HB3 . 27141 1 488 . 1 1 45 45 ALA C C 13 175.629 0.000 . 1 . . . . . 45 Ala C . 27141 1 489 . 1 1 45 45 ALA CA C 13 51.100 0.024 . 1 . . . . . 45 Ala CA . 27141 1 490 . 1 1 45 45 ALA CB C 13 20.534 0.036 . 1 . . . . . 45 Ala CB . 27141 1 491 . 1 1 45 45 ALA N N 15 129.654 0.037 . 1 . . . . . 45 Ala N . 27141 1 492 . 1 1 46 46 GLY H H 1 8.770 0.012 . 1 . . . . . 46 Gly H . 27141 1 493 . 1 1 46 46 GLY HA2 H 1 3.731 0.002 . 2 . . . . . 46 Gly HA2 . 27141 1 494 . 1 1 46 46 GLY HA3 H 1 4.421 0.017 . 2 . . . . . 46 Gly HA3 . 27141 1 495 . 1 1 46 46 GLY C C 13 171.269 0.000 . 1 . . . . . 46 Gly C . 27141 1 496 . 1 1 46 46 GLY CA C 13 44.083 0.013 . 1 . . . . . 46 Gly CA . 27141 1 497 . 1 1 46 46 GLY N N 15 111.572 0.034 . 1 . . . . . 46 Gly N . 27141 1 498 . 1 1 47 47 ARG H H 1 7.818 0.014 . 1 . . . . . 47 Arg H . 27141 1 499 . 1 1 47 47 ARG HA H 1 5.283 0.008 . 1 . . . . . 47 Arg HA . 27141 1 500 . 1 1 47 47 ARG HB2 H 1 1.486 0.030 . 1 . . . . . 47 Arg HB2 . 27141 1 501 . 1 1 47 47 ARG HG2 H 1 1.188 0.013 . 1 . . . . . 47 Arg HG2 . 27141 1 502 . 1 1 47 47 ARG HD2 H 1 2.978 0.019 . 2 . . . . . 47 Arg HD2 . 27141 1 503 . 1 1 47 47 ARG HE H 1 7.455 0.028 . 1 . . . . . 47 Arg HE . 27141 1 504 . 1 1 47 47 ARG C C 13 175.680 0.000 . 1 . . . . . 47 Arg C . 27141 1 505 . 1 1 47 47 ARG CA C 13 54.734 0.031 . 1 . . . . . 47 Arg CA . 27141 1 506 . 1 1 47 47 ARG CB C 13 30.604 0.017 . 1 . . . . . 47 Arg CB . 27141 1 507 . 1 1 47 47 ARG CG C 13 27.092 0.005 . 1 . . . . . 47 Arg CG . 27141 1 508 . 1 1 47 47 ARG CD C 13 43.209 0.020 . 1 . . . . . 47 Arg CD . 27141 1 509 . 1 1 47 47 ARG N N 15 122.316 0.030 . 1 . . . . . 47 Arg N . 27141 1 510 . 1 1 48 48 PHE H H 1 8.595 0.007 . 1 . . . . . 48 Phe H . 27141 1 511 . 1 1 48 48 PHE HA H 1 4.941 0.018 . 1 . . . . . 48 Phe HA . 27141 1 512 . 1 1 48 48 PHE HB2 H 1 3.378 0.019 . 2 . . . . . 48 Phe HB2 . 27141 1 513 . 1 1 48 48 PHE HB3 H 1 2.553 0.017 . 2 . . . . . 48 Phe HB3 . 27141 1 514 . 1 1 48 48 PHE HD1 H 1 7.078 0.004 . 1 . . . . . 48 Phe HD1 . 27141 1 515 . 1 1 48 48 PHE HD2 H 1 7.078 0.004 . 1 . . . . . 48 Phe HD2 . 27141 1 516 . 1 1 48 48 PHE HE1 H 1 7.114 0.000 . 1 . . . . . 48 Phe HE1 . 27141 1 517 . 1 1 48 48 PHE HE2 H 1 7.114 0.000 . 1 . . . . . 48 Phe HE2 . 27141 1 518 . 1 1 48 48 PHE C C 13 176.021 0.000 . 1 . . . . . 48 Phe C . 27141 1 519 . 1 1 48 48 PHE CA C 13 56.841 0.030 . 1 . . . . . 48 Phe CA . 27141 1 520 . 1 1 48 48 PHE CB C 13 44.981 0.023 . 1 . . . . . 48 Phe CB . 27141 1 521 . 1 1 48 48 PHE CD1 C 13 131.606 0.090 . 1 . . . . . 48 Phe CD1 . 27141 1 522 . 1 1 48 48 PHE CD2 C 13 131.606 0.090 . 1 . . . . . 48 Phe CD2 . 27141 1 523 . 1 1 48 48 PHE CE1 C 13 133.431 0.000 . 1 . . . . . 48 Phe CE1 . 27141 1 524 . 1 1 48 48 PHE CE2 C 13 133.431 0.000 . 1 . . . . . 48 Phe CE2 . 27141 1 525 . 1 1 48 48 PHE N N 15 122.242 0.038 . 1 . . . . . 48 Phe N . 27141 1 526 . 1 1 49 49 ASP H H 1 8.696 0.010 . 1 . . . . . 49 Asp H . 27141 1 527 . 1 1 49 49 ASP HA H 1 5.075 0.014 . 1 . . . . . 49 Asp HA . 27141 1 528 . 1 1 49 49 ASP HB2 H 1 2.882 0.002 . 2 . . . . . 49 Asp HB2 . 27141 1 529 . 1 1 49 49 ASP HB3 H 1 2.943 0.009 . 2 . . . . . 49 Asp HB3 . 27141 1 530 . 1 1 49 49 ASP C C 13 177.341 0.000 . 1 . . . . . 49 Asp C . 27141 1 531 . 1 1 49 49 ASP CA C 13 54.290 0.073 . 1 . . . . . 49 Asp CA . 27141 1 532 . 1 1 49 49 ASP CB C 13 42.080 0.039 . 1 . . . . . 49 Asp CB . 27141 1 533 . 1 1 49 49 ASP N N 15 120.664 0.031 . 1 . . . . . 49 Asp N . 27141 1 534 . 1 1 50 50 ILE H H 1 8.527 0.011 . 1 . . . . . 50 Ile H . 27141 1 535 . 1 1 50 50 ILE HA H 1 3.621 0.018 . 1 . . . . . 50 Ile HA . 27141 1 536 . 1 1 50 50 ILE HB H 1 1.968 0.020 . 1 . . . . . 50 Ile HB . 27141 1 537 . 1 1 50 50 ILE HG12 H 1 1.749 0.019 . 2 . . . . . 50 Ile HG12 . 27141 1 538 . 1 1 50 50 ILE HG13 H 1 0.811 0.001 . 2 . . . . . 50 Ile HG13 . 27141 1 539 . 1 1 50 50 ILE HD11 H 1 0.846 0.020 . 1 . . . . . 50 Ile HD11 . 27141 1 540 . 1 1 50 50 ILE HD12 H 1 0.846 0.020 . 1 . . . . . 50 Ile HD12 . 27141 1 541 . 1 1 50 50 ILE HD13 H 1 0.846 0.020 . 1 . . . . . 50 Ile HD13 . 27141 1 542 . 1 1 50 50 ILE C C 13 177.075 0.000 . 1 . . . . . 50 Ile C . 27141 1 543 . 1 1 50 50 ILE CA C 13 66.182 0.052 . 1 . . . . . 50 Ile CA . 27141 1 544 . 1 1 50 50 ILE CB C 13 37.587 0.016 . 1 . . . . . 50 Ile CB . 27141 1 545 . 1 1 50 50 ILE CG1 C 13 29.767 0.021 . 1 . . . . . 50 Ile CG1 . 27141 1 546 . 1 1 50 50 ILE CD1 C 13 18.370 0.035 . 1 . . . . . 50 Ile CD1 . 27141 1 547 . 1 1 50 50 ILE N N 15 122.834 0.102 . 1 . . . . . 50 Ile N . 27141 1 548 . 1 1 51 51 ASP H H 1 8.143 0.016 . 1 . . . . . 51 Asp H . 27141 1 549 . 1 1 51 51 ASP HA H 1 4.194 0.007 . 1 . . . . . 51 Asp HA . 27141 1 550 . 1 1 51 51 ASP HB2 H 1 2.736 0.016 . 2 . . . . . 51 Asp HB2 . 27141 1 551 . 1 1 51 51 ASP HB3 H 1 2.658 0.002 . 2 . . . . . 51 Asp HB3 . 27141 1 552 . 1 1 51 51 ASP C C 13 179.224 0.000 . 1 . . . . . 51 Asp C . 27141 1 553 . 1 1 51 51 ASP CA C 13 58.144 0.021 . 1 . . . . . 51 Asp CA . 27141 1 554 . 1 1 51 51 ASP CB C 13 40.427 0.027 . 1 . . . . . 51 Asp CB . 27141 1 555 . 1 1 51 51 ASP N N 15 117.843 0.043 . 1 . . . . . 51 Asp N . 27141 1 556 . 1 1 52 52 GLN H H 1 8.334 0.016 . 1 . . . . . 52 Gln H . 27141 1 557 . 1 1 52 52 GLN HA H 1 4.069 0.019 . 1 . . . . . 52 Gln HA . 27141 1 558 . 1 1 52 52 GLN HB2 H 1 2.195 0.009 . 2 . . . . . 52 Gln HB2 . 27141 1 559 . 1 1 52 52 GLN HB3 H 1 2.255 0.012 . 2 . . . . . 52 Gln HB3 . 27141 1 560 . 1 1 52 52 GLN HG2 H 1 2.561 0.006 . 2 . . . . . 52 Gln HG2 . 27141 1 561 . 1 1 52 52 GLN HG3 H 1 2.401 0.021 . 2 . . . . . 52 Gln HG3 . 27141 1 562 . 1 1 52 52 GLN HE21 H 1 6.707 0.021 . 1 . . . . . 52 Gln HE21 . 27141 1 563 . 1 1 52 52 GLN HE22 H 1 7.476 0.000 . 1 . . . . . 52 Gln HE22 . 27141 1 564 . 1 1 52 52 GLN C C 13 178.462 0.000 . 1 . . . . . 52 Gln C . 27141 1 565 . 1 1 52 52 GLN CA C 13 58.402 0.036 . 1 . . . . . 52 Gln CA . 27141 1 566 . 1 1 52 52 GLN CB C 13 28.847 0.088 . 1 . . . . . 52 Gln CB . 27141 1 567 . 1 1 52 52 GLN CG C 13 33.809 0.038 . 1 . . . . . 52 Gln CG . 27141 1 568 . 1 1 52 52 GLN N N 15 121.535 0.045 . 1 . . . . . 52 Gln N . 27141 1 569 . 1 1 52 52 GLN NE2 N 15 111.486 0.161 . 1 . . . . . 52 Gln NE2 . 27141 1 570 . 1 1 53 53 GLY H H 1 9.052 0.012 . 1 . . . . . 53 Gly H . 27141 1 571 . 1 1 53 53 GLY HA2 H 1 3.077 0.007 . 2 . . . . . 53 Gly HA2 . 27141 1 572 . 1 1 53 53 GLY HA3 H 1 2.952 0.000 . 2 . . . . . 53 Gly HA3 . 27141 1 573 . 1 1 53 53 GLY C C 13 174.164 0.000 . 1 . . . . . 53 Gly C . 27141 1 574 . 1 1 53 53 GLY CA C 13 46.858 0.018 . 1 . . . . . 53 Gly CA . 27141 1 575 . 1 1 53 53 GLY N N 15 106.913 0.051 . 1 . . . . . 53 Gly N . 27141 1 576 . 1 1 54 54 LEU H H 1 8.147 0.018 . 1 . . . . . 54 Leu H . 27141 1 577 . 1 1 54 54 LEU HA H 1 2.997 0.007 . 1 . . . . . 54 Leu HA . 27141 1 578 . 1 1 54 54 LEU HB2 H 1 1.208 0.016 . 2 . . . . . 54 Leu HB2 . 27141 1 579 . 1 1 54 54 LEU HB3 H 1 1.121 0.001 . 2 . . . . . 54 Leu HB3 . 27141 1 580 . 1 1 54 54 LEU HG H 1 1.005 0.019 . 1 . . . . . 54 Leu HG . 27141 1 581 . 1 1 54 54 LEU HD11 H 1 -0.086 0.018 . 1 . . . . . 54 Leu HD11 . 27141 1 582 . 1 1 54 54 LEU HD12 H 1 -0.086 0.018 . 1 . . . . . 54 Leu HD12 . 27141 1 583 . 1 1 54 54 LEU HD13 H 1 -0.086 0.018 . 1 . . . . . 54 Leu HD13 . 27141 1 584 . 1 1 54 54 LEU C C 13 177.345 0.001 . 1 . . . . . 54 Leu C . 27141 1 585 . 1 1 54 54 LEU CA C 13 57.238 0.021 . 1 . . . . . 54 Leu CA . 27141 1 586 . 1 1 54 54 LEU CB C 13 40.797 0.021 . 1 . . . . . 54 Leu CB . 27141 1 587 . 1 1 54 54 LEU CG C 13 26.190 0.059 . 1 . . . . . 54 Leu CG . 27141 1 588 . 1 1 54 54 LEU CD1 C 13 23.083 0.000 . 1 . . . . . 54 Leu CD1 . 27141 1 589 . 1 1 54 54 LEU N N 15 122.420 0.074 . 1 . . . . . 54 Leu N . 27141 1 590 . 1 1 55 55 ALA H H 1 7.267 0.018 . 1 . . . . . 55 Ala H . 27141 1 591 . 1 1 55 55 ALA HA H 1 3.818 0.017 . 1 . . . . . 55 Ala HA . 27141 1 592 . 1 1 55 55 ALA HB1 H 1 1.394 0.017 . 1 . . . . . 55 Ala HB1 . 27141 1 593 . 1 1 55 55 ALA HB2 H 1 1.394 0.017 . 1 . . . . . 55 Ala HB2 . 27141 1 594 . 1 1 55 55 ALA HB3 H 1 1.394 0.017 . 1 . . . . . 55 Ala HB3 . 27141 1 595 . 1 1 55 55 ALA C C 13 181.008 0.001 . 1 . . . . . 55 Ala C . 27141 1 596 . 1 1 55 55 ALA CA C 13 55.019 0.019 . 1 . . . . . 55 Ala CA . 27141 1 597 . 1 1 55 55 ALA CB C 13 17.507 0.022 . 1 . . . . . 55 Ala CB . 27141 1 598 . 1 1 55 55 ALA N N 15 119.330 0.101 . 1 . . . . . 55 Ala N . 27141 1 599 . 1 1 56 56 ILE H H 1 7.637 0.014 . 1 . . . . . 56 Ile H . 27141 1 600 . 1 1 56 56 ILE HA H 1 3.540 0.018 . 1 . . . . . 56 Ile HA . 27141 1 601 . 1 1 56 56 ILE HB H 1 1.409 0.024 . 1 . . . . . 56 Ile HB . 27141 1 602 . 1 1 56 56 ILE HG12 H 1 0.655 0.020 . 2 . . . . . 56 Ile HG12 . 27141 1 603 . 1 1 56 56 ILE HG13 H 1 0.583 0.000 . 2 . . . . . 56 Ile HG13 . 27141 1 604 . 1 1 56 56 ILE HG21 H 1 0.381 0.010 . 1 . . . . . 56 Ile HG21 . 27141 1 605 . 1 1 56 56 ILE HG22 H 1 0.381 0.010 . 1 . . . . . 56 Ile HG22 . 27141 1 606 . 1 1 56 56 ILE HG23 H 1 0.381 0.010 . 1 . . . . . 56 Ile HG23 . 27141 1 607 . 1 1 56 56 ILE HD11 H 1 0.323 0.012 . 1 . . . . . 56 Ile HD11 . 27141 1 608 . 1 1 56 56 ILE HD12 H 1 0.323 0.012 . 1 . . . . . 56 Ile HD12 . 27141 1 609 . 1 1 56 56 ILE HD13 H 1 0.323 0.012 . 1 . . . . . 56 Ile HD13 . 27141 1 610 . 1 1 56 56 ILE C C 13 179.566 0.000 . 1 . . . . . 56 Ile C . 27141 1 611 . 1 1 56 56 ILE CA C 13 64.968 0.026 . 1 . . . . . 56 Ile CA . 27141 1 612 . 1 1 56 56 ILE CB C 13 37.850 0.011 . 1 . . . . . 56 Ile CB . 27141 1 613 . 1 1 56 56 ILE CG1 C 13 24.583 0.000 . 1 . . . . . 56 Ile CG1 . 27141 1 614 . 1 1 56 56 ILE CG2 C 13 17.823 0.000 . 1 . . . . . 56 Ile CG2 . 27141 1 615 . 1 1 56 56 ILE CD1 C 13 14.169 0.011 . 1 . . . . . 56 Ile CD1 . 27141 1 616 . 1 1 56 56 ILE N N 15 119.361 0.053 . 1 . . . . . 56 Ile N . 27141 1 617 . 1 1 57 57 LEU H H 1 8.203 0.014 . 1 . . . . . 57 Leu H . 27141 1 618 . 1 1 57 57 LEU HA H 1 3.507 0.019 . 1 . . . . . 57 Leu HA . 27141 1 619 . 1 1 57 57 LEU HB2 H 1 1.376 0.005 . 2 . . . . . 57 Leu HB2 . 27141 1 620 . 1 1 57 57 LEU HB3 H 1 1.148 0.007 . 2 . . . . . 57 Leu HB3 . 27141 1 621 . 1 1 57 57 LEU HG H 1 0.872 0.001 . 1 . . . . . 57 Leu HG . 27141 1 622 . 1 1 57 57 LEU HD11 H 1 0.556 0.008 . 2 . . . . . 57 Leu HD11 . 27141 1 623 . 1 1 57 57 LEU HD12 H 1 0.556 0.008 . 2 . . . . . 57 Leu HD12 . 27141 1 624 . 1 1 57 57 LEU HD13 H 1 0.556 0.008 . 2 . . . . . 57 Leu HD13 . 27141 1 625 . 1 1 57 57 LEU HD21 H 1 0.340 0.017 . 2 . . . . . 57 Leu HD21 . 27141 1 626 . 1 1 57 57 LEU HD22 H 1 0.340 0.017 . 2 . . . . . 57 Leu HD22 . 27141 1 627 . 1 1 57 57 LEU HD23 H 1 0.340 0.017 . 2 . . . . . 57 Leu HD23 . 27141 1 628 . 1 1 57 57 LEU C C 13 179.063 0.000 . 1 . . . . . 57 Leu C . 27141 1 629 . 1 1 57 57 LEU CA C 13 57.709 0.025 . 1 . . . . . 57 Leu CA . 27141 1 630 . 1 1 57 57 LEU CB C 13 42.701 0.033 . 1 . . . . . 57 Leu CB . 27141 1 631 . 1 1 57 57 LEU CG C 13 24.261 0.000 . 1 . . . . . 57 Leu CG . 27141 1 632 . 1 1 57 57 LEU CD1 C 13 25.964 0.082 . 2 . . . . . 57 Leu CD1 . 27141 1 633 . 1 1 57 57 LEU CD2 C 13 25.987 0.033 . 2 . . . . . 57 Leu CD2 . 27141 1 634 . 1 1 57 57 LEU N N 15 122.652 0.045 . 1 . . . . . 57 Leu N . 27141 1 635 . 1 1 58 58 LEU H H 1 7.747 0.012 . 1 . . . . . 58 Leu H . 27141 1 636 . 1 1 58 58 LEU HA H 1 4.107 0.016 . 1 . . . . . 58 Leu HA . 27141 1 637 . 1 1 58 58 LEU HB2 H 1 1.604 0.024 . 2 . . . . . 58 Leu HB2 . 27141 1 638 . 1 1 58 58 LEU HB3 H 1 1.379 0.000 . 2 . . . . . 58 Leu HB3 . 27141 1 639 . 1 1 58 58 LEU HG H 1 1.031 0.005 . 1 . . . . . 58 Leu HG . 27141 1 640 . 1 1 58 58 LEU HD11 H 1 0.451 0.014 . 2 . . . . . 58 Leu HD11 . 27141 1 641 . 1 1 58 58 LEU HD12 H 1 0.451 0.014 . 2 . . . . . 58 Leu HD12 . 27141 1 642 . 1 1 58 58 LEU HD13 H 1 0.451 0.014 . 2 . . . . . 58 Leu HD13 . 27141 1 643 . 1 1 58 58 LEU HD21 H 1 0.513 0.006 . 2 . . . . . 58 Leu HD21 . 27141 1 644 . 1 1 58 58 LEU HD22 H 1 0.513 0.006 . 2 . . . . . 58 Leu HD22 . 27141 1 645 . 1 1 58 58 LEU HD23 H 1 0.513 0.006 . 2 . . . . . 58 Leu HD23 . 27141 1 646 . 1 1 58 58 LEU C C 13 177.772 0.000 . 1 . . . . . 58 Leu C . 27141 1 647 . 1 1 58 58 LEU CA C 13 53.630 0.032 . 1 . . . . . 58 Leu CA . 27141 1 648 . 1 1 58 58 LEU CB C 13 41.045 0.021 . 1 . . . . . 58 Leu CB . 27141 1 649 . 1 1 58 58 LEU CG C 13 26.056 0.000 . 1 . . . . . 58 Leu CG . 27141 1 650 . 1 1 58 58 LEU CD2 C 13 22.495 0.069 . 1 . . . . . 58 Leu CD2 . 27141 1 651 . 1 1 58 58 LEU N N 15 111.329 0.071 . 1 . . . . . 58 Leu N . 27141 1 652 . 1 1 59 59 ALA H H 1 7.577 0.012 . 1 . . . . . 59 Ala H . 27141 1 653 . 1 1 59 59 ALA HA H 1 4.113 0.010 . 1 . . . . . 59 Ala HA . 27141 1 654 . 1 1 59 59 ALA HB1 H 1 1.470 0.019 . 1 . . . . . 59 Ala HB1 . 27141 1 655 . 1 1 59 59 ALA HB2 H 1 1.470 0.019 . 1 . . . . . 59 Ala HB2 . 27141 1 656 . 1 1 59 59 ALA HB3 H 1 1.470 0.019 . 1 . . . . . 59 Ala HB3 . 27141 1 657 . 1 1 59 59 ALA C C 13 179.292 0.000 . 1 . . . . . 59 Ala C . 27141 1 658 . 1 1 59 59 ALA CA C 13 54.712 0.008 . 1 . . . . . 59 Ala CA . 27141 1 659 . 1 1 59 59 ALA CB C 13 17.633 0.020 . 1 . . . . . 59 Ala CB . 27141 1 660 . 1 1 59 59 ALA N N 15 128.803 0.069 . 1 . . . . . 59 Ala N . 27141 1 661 . 1 1 60 60 GLY H H 1 8.939 0.011 . 1 . . . . . 60 Gly H . 27141 1 662 . 1 1 60 60 GLY HA2 H 1 3.821 0.000 . 2 . . . . . 60 Gly HA2 . 27141 1 663 . 1 1 60 60 GLY HA3 H 1 4.214 0.022 . 2 . . . . . 60 Gly HA3 . 27141 1 664 . 1 1 60 60 GLY C C 13 175.576 0.000 . 1 . . . . . 60 Gly C . 27141 1 665 . 1 1 60 60 GLY CA C 13 45.976 0.018 . 1 . . . . . 60 Gly CA . 27141 1 666 . 1 1 60 60 GLY N N 15 112.462 0.092 . 1 . . . . . 60 Gly N . 27141 1 667 . 1 1 61 61 THR H H 1 8.142 0.011 . 1 . . . . . 61 Thr H . 27141 1 668 . 1 1 61 61 THR HA H 1 4.391 0.013 . 1 . . . . . 61 Thr HA . 27141 1 669 . 1 1 61 61 THR HB H 1 4.024 0.000 . 1 . . . . . 61 Thr HB . 27141 1 670 . 1 1 61 61 THR HG21 H 1 1.281 0.016 . 1 . . . . . 61 Thr HG21 . 27141 1 671 . 1 1 61 61 THR HG22 H 1 1.281 0.016 . 1 . . . . . 61 Thr HG22 . 27141 1 672 . 1 1 61 61 THR HG23 H 1 1.281 0.016 . 1 . . . . . 61 Thr HG23 . 27141 1 673 . 1 1 61 61 THR C C 13 176.152 0.000 . 1 . . . . . 61 Thr C . 27141 1 674 . 1 1 61 61 THR CA C 13 63.464 0.033 . 1 . . . . . 61 Thr CA . 27141 1 675 . 1 1 61 61 THR CB C 13 72.240 0.034 . 1 . . . . . 61 Thr CB . 27141 1 676 . 1 1 61 61 THR CG2 C 13 21.951 0.081 . 1 . . . . . 61 Thr CG2 . 27141 1 677 . 1 1 61 61 THR N N 15 109.143 0.044 . 1 . . . . . 61 Thr N . 27141 1 678 . 1 1 62 62 GLY H H 1 8.807 0.009 . 1 . . . . . 62 Gly H . 27141 1 679 . 1 1 62 62 GLY HA2 H 1 4.177 0.016 . 2 . . . . . 62 Gly HA2 . 27141 1 680 . 1 1 62 62 GLY HA3 H 1 3.738 0.021 . 2 . . . . . 62 Gly HA3 . 27141 1 681 . 1 1 62 62 GLY C C 13 173.528 0.000 . 1 . . . . . 62 Gly C . 27141 1 682 . 1 1 62 62 GLY CA C 13 45.574 0.089 . 1 . . . . . 62 Gly CA . 27141 1 683 . 1 1 62 62 GLY N N 15 110.302 0.081 . 1 . . . . . 62 Gly N . 27141 1 684 . 1 1 63 63 LEU H H 1 7.932 0.007 . 1 . . . . . 63 Leu H . 27141 1 685 . 1 1 63 63 LEU HA H 1 5.039 0.014 . 1 . . . . . 63 Leu HA . 27141 1 686 . 1 1 63 63 LEU HB2 H 1 1.782 0.018 . 2 . . . . . 63 Leu HB2 . 27141 1 687 . 1 1 63 63 LEU HB3 H 1 1.695 0.001 . 2 . . . . . 63 Leu HB3 . 27141 1 688 . 1 1 63 63 LEU HG H 1 1.310 0.013 . 1 . . . . . 63 Leu HG . 27141 1 689 . 1 1 63 63 LEU HD11 H 1 0.989 0.020 . 2 . . . . . 63 Leu HD11 . 27141 1 690 . 1 1 63 63 LEU HD12 H 1 0.989 0.020 . 2 . . . . . 63 Leu HD12 . 27141 1 691 . 1 1 63 63 LEU HD13 H 1 0.989 0.020 . 2 . . . . . 63 Leu HD13 . 27141 1 692 . 1 1 63 63 LEU HD21 H 1 0.535 0.013 . 2 . . . . . 63 Leu HD21 . 27141 1 693 . 1 1 63 63 LEU HD22 H 1 0.535 0.013 . 2 . . . . . 63 Leu HD22 . 27141 1 694 . 1 1 63 63 LEU HD23 H 1 0.535 0.013 . 2 . . . . . 63 Leu HD23 . 27141 1 695 . 1 1 63 63 LEU C C 13 175.095 0.000 . 1 . . . . . 63 Leu C . 27141 1 696 . 1 1 63 63 LEU CA C 13 52.923 0.049 . 1 . . . . . 63 Leu CA . 27141 1 697 . 1 1 63 63 LEU CB C 13 44.982 0.047 . 1 . . . . . 63 Leu CB . 27141 1 698 . 1 1 63 63 LEU CG C 13 26.003 0.054 . 1 . . . . . 63 Leu CG . 27141 1 699 . 1 1 63 63 LEU CD1 C 13 22.781 0.000 . 1 . . . . . 63 Leu CD1 . 27141 1 700 . 1 1 63 63 LEU N N 15 119.215 0.083 . 1 . . . . . 63 Leu N . 27141 1 701 . 1 1 64 64 GLU H H 1 8.914 0.013 . 1 . . . . . 64 Glu H . 27141 1 702 . 1 1 64 64 GLU HA H 1 4.464 0.006 . 1 . . . . . 64 Glu HA . 27141 1 703 . 1 1 64 64 GLU HB2 H 1 1.894 0.019 . 2 . . . . . 64 Glu HB2 . 27141 1 704 . 1 1 64 64 GLU HB3 H 1 1.771 0.000 . 2 . . . . . 64 Glu HB3 . 27141 1 705 . 1 1 64 64 GLU HG2 H 1 2.037 0.015 . 2 . . . . . 64 Glu HG2 . 27141 1 706 . 1 1 64 64 GLU HG3 H 1 1.896 0.013 . 2 . . . . . 64 Glu HG3 . 27141 1 707 . 1 1 64 64 GLU C C 13 173.476 0.000 . 1 . . . . . 64 Glu C . 27141 1 708 . 1 1 64 64 GLU CA C 13 54.015 0.028 . 1 . . . . . 64 Glu CA . 27141 1 709 . 1 1 64 64 GLU CB C 13 33.440 0.004 . 1 . . . . . 64 Glu CB . 27141 1 710 . 1 1 64 64 GLU CG C 13 35.192 0.062 . 1 . . . . . 64 Glu CG . 27141 1 711 . 1 1 64 64 GLU N N 15 116.559 0.042 . 1 . . . . . 64 Glu N . 27141 1 712 . 1 1 65 65 ALA H H 1 8.687 0.014 . 1 . . . . . 65 Ala H . 27141 1 713 . 1 1 65 65 ALA HA H 1 5.238 0.016 . 1 . . . . . 65 Ala HA . 27141 1 714 . 1 1 65 65 ALA HB1 H 1 1.142 0.019 . 1 . . . . . 65 Ala HB1 . 27141 1 715 . 1 1 65 65 ALA HB2 H 1 1.142 0.019 . 1 . . . . . 65 Ala HB2 . 27141 1 716 . 1 1 65 65 ALA HB3 H 1 1.142 0.019 . 1 . . . . . 65 Ala HB3 . 27141 1 717 . 1 1 65 65 ALA C C 13 177.009 0.000 . 1 . . . . . 65 Ala C . 27141 1 718 . 1 1 65 65 ALA CA C 13 50.303 0.036 . 1 . . . . . 65 Ala CA . 27141 1 719 . 1 1 65 65 ALA CB C 13 22.468 0.053 . 1 . . . . . 65 Ala CB . 27141 1 720 . 1 1 65 65 ALA N N 15 123.446 0.049 . 1 . . . . . 65 Ala N . 27141 1 721 . 1 1 66 66 SER H H 1 8.796 0.020 . 1 . . . . . 66 Ser H . 27141 1 722 . 1 1 66 66 SER HA H 1 4.655 0.017 . 1 . . . . . 66 Ser HA . 27141 1 723 . 1 1 66 66 SER HB2 H 1 3.626 0.022 . 2 . . . . . 66 Ser HB2 . 27141 1 724 . 1 1 66 66 SER HB3 H 1 3.601 0.007 . 2 . . . . . 66 Ser HB3 . 27141 1 725 . 1 1 66 66 SER C C 13 173.313 0.000 . 1 . . . . . 66 Ser C . 27141 1 726 . 1 1 66 66 SER CA C 13 56.715 0.070 . 1 . . . . . 66 Ser CA . 27141 1 727 . 1 1 66 66 SER CB C 13 64.865 0.060 . 1 . . . . . 66 Ser CB . 27141 1 728 . 1 1 66 66 SER N N 15 115.813 0.070 . 1 . . . . . 66 Ser N . 27141 1 729 . 1 1 67 67 ARG H H 1 8.729 0.010 . 1 . . . . . 67 Arg H . 27141 1 730 . 1 1 67 67 ARG HA H 1 3.921 0.022 . 1 . . . . . 67 Arg HA . 27141 1 731 . 1 1 67 67 ARG HB2 H 1 1.594 0.019 . 1 . . . . . 67 Arg HB2 . 27141 1 732 . 1 1 67 67 ARG HG2 H 1 1.337 0.003 . 2 . . . . . 67 Arg HG2 . 27141 1 733 . 1 1 67 67 ARG HG3 H 1 1.046 0.011 . 2 . . . . . 67 Arg HG3 . 27141 1 734 . 1 1 67 67 ARG HD2 H 1 3.003 0.019 . 1 . . . . . 67 Arg HD2 . 27141 1 735 . 1 1 67 67 ARG HE H 1 6.904 0.029 . 1 . . . . . 67 Arg HE . 27141 1 736 . 1 1 67 67 ARG C C 13 176.572 0.000 . 1 . . . . . 67 Arg C . 27141 1 737 . 1 1 67 67 ARG CA C 13 55.992 0.031 . 1 . . . . . 67 Arg CA . 27141 1 738 . 1 1 67 67 ARG CB C 13 30.931 0.036 . 1 . . . . . 67 Arg CB . 27141 1 739 . 1 1 67 67 ARG CG C 13 26.978 0.069 . 1 . . . . . 67 Arg CG . 27141 1 740 . 1 1 67 67 ARG CD C 13 43.306 0.029 . 1 . . . . . 67 Arg CD . 27141 1 741 . 1 1 67 67 ARG N N 15 126.622 0.082 . 1 . . . . . 67 Arg N . 27141 1 742 . 1 1 68 68 GLY H H 1 8.370 0.015 . 1 . . . . . 68 Gly H . 27141 1 743 . 1 1 68 68 GLY HA2 H 1 3.519 0.022 . 2 . . . . . 68 Gly HA2 . 27141 1 744 . 1 1 68 68 GLY HA3 H 1 4.317 0.015 . 2 . . . . . 68 Gly HA3 . 27141 1 745 . 1 1 68 68 GLY C C 13 173.706 0.000 . 1 . . . . . 68 Gly C . 27141 1 746 . 1 1 68 68 GLY CA C 13 43.904 0.032 . 1 . . . . . 68 Gly CA . 27141 1 747 . 1 1 68 68 GLY N N 15 115.222 0.094 . 1 . . . . . 68 Gly N . 27141 1 748 . 1 1 69 69 ALA H H 1 8.392 0.023 . 1 . . . . . 69 Ala H . 27141 1 749 . 1 1 69 69 ALA HA H 1 4.175 0.017 . 1 . . . . . 69 Ala HA . 27141 1 750 . 1 1 69 69 ALA HB1 H 1 1.332 0.016 . 1 . . . . . 69 Ala HB1 . 27141 1 751 . 1 1 69 69 ALA HB2 H 1 1.332 0.016 . 1 . . . . . 69 Ala HB2 . 27141 1 752 . 1 1 69 69 ALA HB3 H 1 1.332 0.016 . 1 . . . . . 69 Ala HB3 . 27141 1 753 . 1 1 69 69 ALA C C 13 178.311 0.000 . 1 . . . . . 69 Ala C . 27141 1 754 . 1 1 69 69 ALA CA C 13 52.701 0.029 . 1 . . . . . 69 Ala CA . 27141 1 755 . 1 1 69 69 ALA CB C 13 19.005 0.031 . 1 . . . . . 69 Ala CB . 27141 1 756 . 1 1 69 69 ALA N N 15 123.485 0.113 . 1 . . . . . 69 Ala N . 27141 1 757 . 1 1 70 70 ASN H H 1 8.726 0.009 . 1 . . . . . 70 Asn H . 27141 1 758 . 1 1 70 70 ASN HA H 1 4.389 0.014 . 1 . . . . . 70 Asn HA . 27141 1 759 . 1 1 70 70 ASN HB2 H 1 2.831 0.005 . 1 . . . . . 70 Asn HB2 . 27141 1 760 . 1 1 70 70 ASN HD21 H 1 7.628 0.026 . 1 . . . . . 70 Asn HD21 . 27141 1 761 . 1 1 70 70 ASN HD22 H 1 6.939 0.026 . 1 . . . . . 70 Asn HD22 . 27141 1 762 . 1 1 70 70 ASN C C 13 174.751 0.000 . 1 . . . . . 70 Asn C . 27141 1 763 . 1 1 70 70 ASN CA C 13 53.948 0.049 . 1 . . . . . 70 Asn CA . 27141 1 764 . 1 1 70 70 ASN CB C 13 37.447 0.020 . 1 . . . . . 70 Asn CB . 27141 1 765 . 1 1 70 70 ASN N N 15 116.669 0.060 . 1 . . . . . 70 Asn N . 27141 1 766 . 1 1 70 70 ASN ND2 N 15 113.486 0.257 . 1 . . . . . 70 Asn ND2 . 27141 1 767 . 1 1 71 71 ALA H H 1 8.393 0.007 . 1 . . . . . 71 Ala H . 27141 1 768 . 1 1 71 71 ALA HA H 1 4.001 0.019 . 1 . . . . . 71 Ala HA . 27141 1 769 . 1 1 71 71 ALA HB1 H 1 1.541 0.008 . 1 . . . . . 71 Ala HB1 . 27141 1 770 . 1 1 71 71 ALA HB2 H 1 1.541 0.008 . 1 . . . . . 71 Ala HB2 . 27141 1 771 . 1 1 71 71 ALA HB3 H 1 1.541 0.008 . 1 . . . . . 71 Ala HB3 . 27141 1 772 . 1 1 71 71 ALA C C 13 175.703 0.000 . 1 . . . . . 71 Ala C . 27141 1 773 . 1 1 71 71 ALA CA C 13 53.163 0.046 . 1 . . . . . 71 Ala CA . 27141 1 774 . 1 1 71 71 ALA CB C 13 17.371 0.031 . 1 . . . . . 71 Ala CB . 27141 1 775 . 1 1 71 71 ALA N N 15 118.665 0.073 . 1 . . . . . 71 Ala N . 27141 1 776 . 1 1 72 72 SER H H 1 7.319 0.021 . 1 . . . . . 72 Ser H . 27141 1 777 . 1 1 72 72 SER HA H 1 5.043 0.006 . 1 . . . . . 72 Ser HA . 27141 1 778 . 1 1 72 72 SER HB2 H 1 3.821 0.021 . 2 . . . . . 72 Ser HB2 . 27141 1 779 . 1 1 72 72 SER HB3 H 1 3.791 0.000 . 2 . . . . . 72 Ser HB3 . 27141 1 780 . 1 1 72 72 SER C C 13 173.727 0.000 . 1 . . . . . 72 Ser C . 27141 1 781 . 1 1 72 72 SER CA C 13 57.591 0.065 . 1 . . . . . 72 Ser CA . 27141 1 782 . 1 1 72 72 SER CB C 13 65.169 0.048 . 1 . . . . . 72 Ser CB . 27141 1 783 . 1 1 72 72 SER N N 15 112.810 0.119 . 1 . . . . . 72 Ser N . 27141 1 784 . 1 1 73 73 TYR H H 1 8.948 0.010 . 1 . . . . . 73 Tyr H . 27141 1 785 . 1 1 73 73 TYR HA H 1 5.131 0.019 . 1 . . . . . 73 Tyr HA . 27141 1 786 . 1 1 73 73 TYR HB2 H 1 2.883 0.012 . 2 . . . . . 73 Tyr HB2 . 27141 1 787 . 1 1 73 73 TYR HB3 H 1 2.486 0.021 . 2 . . . . . 73 Tyr HB3 . 27141 1 788 . 1 1 73 73 TYR HD1 H 1 6.811 0.004 . 1 . . . . . 73 Tyr HD1 . 27141 1 789 . 1 1 73 73 TYR HD2 H 1 6.811 0.004 . 1 . . . . . 73 Tyr HD2 . 27141 1 790 . 1 1 73 73 TYR HE1 H 1 6.823 0.003 . 1 . . . . . 73 Tyr HE1 . 27141 1 791 . 1 1 73 73 TYR HE2 H 1 6.823 0.003 . 1 . . . . . 73 Tyr HE2 . 27141 1 792 . 1 1 73 73 TYR C C 13 175.355 0.000 . 1 . . . . . 73 Tyr C . 27141 1 793 . 1 1 73 73 TYR CA C 13 57.490 0.021 . 1 . . . . . 73 Tyr CA . 27141 1 794 . 1 1 73 73 TYR CB C 13 42.432 0.031 . 1 . . . . . 73 Tyr CB . 27141 1 795 . 1 1 73 73 TYR CD1 C 13 132.811 0.013 . 1 . . . . . 73 Tyr CD1 . 27141 1 796 . 1 1 73 73 TYR CD2 C 13 132.811 0.013 . 1 . . . . . 73 Tyr CD2 . 27141 1 797 . 1 1 73 73 TYR CE1 C 13 118.556 0.012 . 1 . . . . . 73 Tyr CE1 . 27141 1 798 . 1 1 73 73 TYR CE2 C 13 118.556 0.012 . 1 . . . . . 73 Tyr CE2 . 27141 1 799 . 1 1 73 73 TYR N N 15 121.990 0.057 . 1 . . . . . 73 Tyr N . 27141 1 800 . 1 1 74 74 SER H H 1 8.874 0.014 . 1 . . . . . 74 Ser H . 27141 1 801 . 1 1 74 74 SER HA H 1 5.480 0.005 . 1 . . . . . 74 Ser HA . 27141 1 802 . 1 1 74 74 SER HB2 H 1 3.780 0.010 . 2 . . . . . 74 Ser HB2 . 27141 1 803 . 1 1 74 74 SER HB3 H 1 3.733 0.001 . 2 . . . . . 74 Ser HB3 . 27141 1 804 . 1 1 74 74 SER C C 13 173.695 0.000 . 1 . . . . . 74 Ser C . 27141 1 805 . 1 1 74 74 SER CA C 13 56.325 0.015 . 1 . . . . . 74 Ser CA . 27141 1 806 . 1 1 74 74 SER CB C 13 65.431 0.036 . 1 . . . . . 74 Ser CB . 27141 1 807 . 1 1 74 74 SER N N 15 116.549 0.036 . 1 . . . . . 74 Ser N . 27141 1 808 . 1 1 75 75 LEU H H 1 8.002 0.020 . 1 . . . . . 75 Leu H . 27141 1 809 . 1 1 75 75 LEU HA H 1 5.325 0.005 . 1 . . . . . 75 Leu HA . 27141 1 810 . 1 1 75 75 LEU HB2 H 1 1.536 0.031 . 2 . . . . . 75 Leu HB2 . 27141 1 811 . 1 1 75 75 LEU HB3 H 1 1.477 0.000 . 2 . . . . . 75 Leu HB3 . 27141 1 812 . 1 1 75 75 LEU HG H 1 1.196 0.015 . 1 . . . . . 75 Leu HG . 27141 1 813 . 1 1 75 75 LEU HD11 H 1 0.447 0.005 . 2 . . . . . 75 Leu HD11 . 27141 1 814 . 1 1 75 75 LEU HD12 H 1 0.447 0.005 . 2 . . . . . 75 Leu HD12 . 27141 1 815 . 1 1 75 75 LEU HD13 H 1 0.447 0.005 . 2 . . . . . 75 Leu HD13 . 27141 1 816 . 1 1 75 75 LEU HD21 H 1 0.526 0.000 . 2 . . . . . 75 Leu HD21 . 27141 1 817 . 1 1 75 75 LEU HD22 H 1 0.526 0.000 . 2 . . . . . 75 Leu HD22 . 27141 1 818 . 1 1 75 75 LEU HD23 H 1 0.526 0.000 . 2 . . . . . 75 Leu HD23 . 27141 1 819 . 1 1 75 75 LEU C C 13 175.425 0.000 . 1 . . . . . 75 Leu C . 27141 1 820 . 1 1 75 75 LEU CA C 13 53.386 0.029 . 1 . . . . . 75 Leu CA . 27141 1 821 . 1 1 75 75 LEU CB C 13 44.969 0.064 . 1 . . . . . 75 Leu CB . 27141 1 822 . 1 1 75 75 LEU CG C 13 26.198 0.000 . 1 . . . . . 75 Leu CG . 27141 1 823 . 1 1 75 75 LEU CD2 C 13 24.927 0.082 . 1 . . . . . 75 Leu CD2 . 27141 1 824 . 1 1 75 75 LEU N N 15 120.355 0.097 . 1 . . . . . 75 Leu N . 27141 1 825 . 1 1 76 76 GLN H H 1 8.574 0.009 . 1 . . . . . 76 Gln H . 27141 1 826 . 1 1 76 76 GLN HA H 1 4.597 0.014 . 1 . . . . . 76 Gln HA . 27141 1 827 . 1 1 76 76 GLN HB2 H 1 2.131 0.023 . 2 . . . . . 76 Gln HB2 . 27141 1 828 . 1 1 76 76 GLN HB3 H 1 2.175 0.005 . 2 . . . . . 76 Gln HB3 . 27141 1 829 . 1 1 76 76 GLN HE21 H 1 6.833 0.000 . 1 . . . . . 76 Gln HE21 . 27141 1 830 . 1 1 76 76 GLN HE22 H 1 7.469 0.000 . 1 . . . . . 76 Gln HE22 . 27141 1 831 . 1 1 76 76 GLN C C 13 173.924 0.000 . 1 . . . . . 76 Gln C . 27141 1 832 . 1 1 76 76 GLN CA C 13 53.715 0.099 . 1 . . . . . 76 Gln CA . 27141 1 833 . 1 1 76 76 GLN CB C 13 32.207 0.010 . 1 . . . . . 76 Gln CB . 27141 1 834 . 1 1 76 76 GLN N N 15 115.728 0.052 . 1 . . . . . 76 Gln N . 27141 1 835 . 1 1 76 76 GLN NE2 N 15 111.742 0.000 . 1 . . . . . 76 Gln NE2 . 27141 1 836 . 1 1 77 77 ALA H H 1 8.830 0.019 . 1 . . . . . 77 Ala H . 27141 1 837 . 1 1 77 77 ALA HA H 1 4.536 0.006 . 1 . . . . . 77 Ala HA . 27141 1 838 . 1 1 77 77 ALA HB1 H 1 1.339 0.020 . 1 . . . . . 77 Ala HB1 . 27141 1 839 . 1 1 77 77 ALA HB2 H 1 1.339 0.020 . 1 . . . . . 77 Ala HB2 . 27141 1 840 . 1 1 77 77 ALA HB3 H 1 1.339 0.020 . 1 . . . . . 77 Ala HB3 . 27141 1 841 . 1 1 77 77 ALA C C 13 178.076 0.000 . 1 . . . . . 77 Ala C . 27141 1 842 . 1 1 77 77 ALA CA C 13 52.464 0.011 . 1 . . . . . 77 Ala CA . 27141 1 843 . 1 1 77 77 ALA CB C 13 18.377 0.011 . 1 . . . . . 77 Ala CB . 27141 1 844 . 1 1 77 77 ALA N N 15 123.859 0.069 . 1 . . . . . 77 Ala N . 27141 1 845 . 1 1 78 78 SER H H 1 8.430 0.010 . 1 . . . . . 78 Ser H . 27141 1 846 . 1 1 78 78 SER HA H 1 4.173 0.021 . 1 . . . . . 78 Ser HA . 27141 1 847 . 1 1 78 78 SER HB2 H 1 3.592 0.020 . 2 . . . . . 78 Ser HB2 . 27141 1 848 . 1 1 78 78 SER HB3 H 1 3.526 0.000 . 2 . . . . . 78 Ser HB3 . 27141 1 849 . 1 1 78 78 SER C C 13 174.368 0.000 . 1 . . . . . 78 Ser C . 27141 1 850 . 1 1 78 78 SER CA C 13 58.622 0.048 . 1 . . . . . 78 Ser CA . 27141 1 851 . 1 1 78 78 SER CB C 13 63.781 0.059 . 1 . . . . . 78 Ser CB . 27141 1 852 . 1 1 78 78 SER N N 15 118.149 0.045 . 1 . . . . . 78 Ser N . 27141 1 853 . 1 1 79 79 ALA H H 1 8.575 0.024 . 1 . . . . . 79 Ala H . 27141 1 854 . 1 1 79 79 ALA HA H 1 4.300 0.019 . 1 . . . . . 79 Ala HA . 27141 1 855 . 1 1 79 79 ALA HB1 H 1 1.332 0.008 . 1 . . . . . 79 Ala HB1 . 27141 1 856 . 1 1 79 79 ALA HB2 H 1 1.332 0.008 . 1 . . . . . 79 Ala HB2 . 27141 1 857 . 1 1 79 79 ALA HB3 H 1 1.332 0.008 . 1 . . . . . 79 Ala HB3 . 27141 1 858 . 1 1 79 79 ALA C C 13 177.728 0.000 . 1 . . . . . 79 Ala C . 27141 1 859 . 1 1 79 79 ALA CA C 13 52.491 0.017 . 1 . . . . . 79 Ala CA . 27141 1 860 . 1 1 79 79 ALA CB C 13 19.177 0.020 . 1 . . . . . 79 Ala CB . 27141 1 861 . 1 1 79 79 ALA N N 15 126.918 0.074 . 1 . . . . . 79 Ala N . 27141 1 862 . 1 1 80 80 SER H H 1 8.300 0.016 . 1 . . . . . 80 Ser H . 27141 1 863 . 1 1 80 80 SER HA H 1 4.471 0.017 . 1 . . . . . 80 Ser HA . 27141 1 864 . 1 1 80 80 SER HB2 H 1 3.817 0.014 . 2 . . . . . 80 Ser HB2 . 27141 1 865 . 1 1 80 80 SER HB3 H 1 3.840 0.000 . 2 . . . . . 80 Ser HB3 . 27141 1 866 . 1 1 80 80 SER C C 13 174.903 0.000 . 1 . . . . . 80 Ser C . 27141 1 867 . 1 1 80 80 SER CA C 13 58.179 0.043 . 1 . . . . . 80 Ser CA . 27141 1 868 . 1 1 80 80 SER CB C 13 63.701 0.021 . 1 . . . . . 80 Ser CB . 27141 1 869 . 1 1 80 80 SER N N 15 115.305 0.070 . 1 . . . . . 80 Ser N . 27141 1 870 . 1 1 81 81 THR H H 1 8.153 0.029 . 1 . . . . . 81 Thr H . 27141 1 871 . 1 1 81 81 THR HA H 1 4.336 0.015 . 1 . . . . . 81 Thr HA . 27141 1 872 . 1 1 81 81 THR HB H 1 4.276 0.000 . 1 . . . . . 81 Thr HB . 27141 1 873 . 1 1 81 81 THR HG21 H 1 1.139 0.004 . 1 . . . . . 81 Thr HG21 . 27141 1 874 . 1 1 81 81 THR HG22 H 1 1.139 0.004 . 1 . . . . . 81 Thr HG22 . 27141 1 875 . 1 1 81 81 THR HG23 H 1 1.139 0.004 . 1 . . . . . 81 Thr HG23 . 27141 1 876 . 1 1 81 81 THR C C 13 174.198 0.000 . 1 . . . . . 81 Thr C . 27141 1 877 . 1 1 81 81 THR CA C 13 61.640 0.043 . 1 . . . . . 81 Thr CA . 27141 1 878 . 1 1 81 81 THR CB C 13 69.770 0.068 . 1 . . . . . 81 Thr CB . 27141 1 879 . 1 1 81 81 THR CG2 C 13 21.435 0.064 . 1 . . . . . 81 Thr CG2 . 27141 1 880 . 1 1 81 81 THR N N 15 115.268 0.077 . 1 . . . . . 81 Thr N . 27141 1 881 . 1 1 82 82 GLY H H 1 7.982 0.009 . 1 . . . . . 82 Gly H . 27141 1 882 . 1 1 82 82 GLY HA2 H 1 3.720 0.016 . 1 . . . . . 82 Gly HA2 . 27141 1 883 . 1 1 82 82 GLY CA C 13 46.094 0.047 . 1 . . . . . 82 Gly CA . 27141 1 884 . 1 1 82 82 GLY N N 15 117.146 0.059 . 1 . . . . . 82 Gly N . 27141 1 stop_ save_