data_34883 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34883 _Entry.Title ; NMR solution structure of thyropin IrThy-Cd from the hard tick Ixodes ricinus ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-11-23 _Entry.Accession_date 2023-11-23 _Entry.Last_release_date 2023-12-21 _Entry.Original_release_date 2023-12-21 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 P. Srb P. . . . 34883 2 V. Veverka V. . . . 34883 3 Z. Matouskova Z. . . . 34883 4 K. Orsaghova K. . . . 34883 5 M. Mares M. . . . 34883 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'PROTEIN BINDING' . 34883 'STRUCTURE FROM CYANA 3.98.13' . 34883 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34883 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 218 34883 '15N chemical shifts' 55 34883 '1H chemical shifts' 345 34883 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2024-02-26 . original BMRB . 34883 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 8R6T 'BMRB Entry Tracking System' 34883 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34883 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38396918 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; An Unusual Two-Domain Thyropin from Tick Saliva: NMR Solution Structure and Highly Selective Inhibition of Cysteine Cathepsins Modulated by Glycosaminoglycans ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Int. J. Mol. Sci.' _Citation.Journal_name_full 'International journal of molecular sciences' _Citation.Journal_volume 25 _Citation.Journal_issue 4 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1422-0067 _Citation.Journal_CSD 0353 _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 2240 _Citation.Page_last 2240 _Citation.Year 2024 _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 Zuzana Matouskova Z. . . . 34883 1 2 Katarina Orsaghova K. . . . 34883 1 3 Pavel Srb P. . . . 34883 1 4 Jana Pytelkova J. . . . 34883 1 5 Zdenek Kukacka Z. . . . 34883 1 6 Michal Busa M. . . . 34883 1 7 Ondrej Hajdusek O. . . . 34883 1 8 Radek Sima R. . . . 34883 1 9 Milan Fabry M. . . . 34883 1 10 Petr Novak P. . . . 34883 1 11 Martin Horn M. . . . 34883 1 12 Petr Kopacek P. . . . 34883 1 13 Michael Mares M. . . . 34883 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34883 _Assembly.ID 1 _Assembly.Name 'Putative two thyropin protein (Fragment)' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 34883 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 28 28 SG . . . 81 CYS SG . . . 103 CYS SG 34883 1 2 disulfide single . 1 . 1 CYS 40 40 SG . 1 . 1 CYS 64 64 SG . . . 115 CYS SG . . . 139 CYS SG 34883 1 3 disulfide single . 1 . 1 CYS 47 47 SG . 1 . 1 CYS 72 72 SG . . . 122 CYS SG . . . 147 CYS SG 34883 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34883 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GAMGKCLAEHHEKSKSTHSQ VGDDIPKCNLASGYYEQMQC NTQQHWCVDPESGTALGERR SGGCTEAARDHC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7849.624 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 76 GLY . 34883 1 2 77 ALA . 34883 1 3 78 MET . 34883 1 4 79 GLY . 34883 1 5 80 LYS . 34883 1 6 81 CYS . 34883 1 7 82 LEU . 34883 1 8 83 ALA . 34883 1 9 84 GLU . 34883 1 10 85 HIS . 34883 1 11 86 HIS . 34883 1 12 87 GLU . 34883 1 13 88 LYS . 34883 1 14 89 SER . 34883 1 15 90 LYS . 34883 1 16 91 SER . 34883 1 17 92 THR . 34883 1 18 93 HIS . 34883 1 19 94 SER . 34883 1 20 95 GLN . 34883 1 21 96 VAL . 34883 1 22 97 GLY . 34883 1 23 98 ASP . 34883 1 24 99 ASP . 34883 1 25 100 ILE . 34883 1 26 101 PRO . 34883 1 27 102 LYS . 34883 1 28 103 CYS . 34883 1 29 104 ASN . 34883 1 30 105 LEU . 34883 1 31 106 ALA . 34883 1 32 107 SER . 34883 1 33 108 GLY . 34883 1 34 109 TYR . 34883 1 35 110 TYR . 34883 1 36 111 GLU . 34883 1 37 112 GLN . 34883 1 38 113 MET . 34883 1 39 114 GLN . 34883 1 40 115 CYS . 34883 1 41 116 ASN . 34883 1 42 117 THR . 34883 1 43 118 GLN . 34883 1 44 119 GLN . 34883 1 45 120 HIS . 34883 1 46 121 TRP . 34883 1 47 122 CYS . 34883 1 48 123 VAL . 34883 1 49 124 ASP . 34883 1 50 125 PRO . 34883 1 51 126 GLU . 34883 1 52 127 SER . 34883 1 53 128 GLY . 34883 1 54 129 THR . 34883 1 55 130 ALA . 34883 1 56 131 LEU . 34883 1 57 132 GLY . 34883 1 58 133 GLU . 34883 1 59 134 ARG . 34883 1 60 135 ARG . 34883 1 61 136 SER . 34883 1 62 137 GLY . 34883 1 63 138 GLY . 34883 1 64 139 CYS . 34883 1 65 140 THR . 34883 1 66 141 GLU . 34883 1 67 142 ALA . 34883 1 68 143 ALA . 34883 1 69 144 ARG . 34883 1 70 145 ASP . 34883 1 71 146 HIS . 34883 1 72 147 CYS . 34883 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 34883 1 . ALA 2 2 34883 1 . MET 3 3 34883 1 . GLY 4 4 34883 1 . LYS 5 5 34883 1 . CYS 6 6 34883 1 . LEU 7 7 34883 1 . ALA 8 8 34883 1 . GLU 9 9 34883 1 . HIS 10 10 34883 1 . HIS 11 11 34883 1 . GLU 12 12 34883 1 . LYS 13 13 34883 1 . SER 14 14 34883 1 . LYS 15 15 34883 1 . SER 16 16 34883 1 . THR 17 17 34883 1 . HIS 18 18 34883 1 . SER 19 19 34883 1 . GLN 20 20 34883 1 . VAL 21 21 34883 1 . GLY 22 22 34883 1 . ASP 23 23 34883 1 . ASP 24 24 34883 1 . ILE 25 25 34883 1 . PRO 26 26 34883 1 . LYS 27 27 34883 1 . CYS 28 28 34883 1 . ASN 29 29 34883 1 . LEU 30 30 34883 1 . ALA 31 31 34883 1 . SER 32 32 34883 1 . GLY 33 33 34883 1 . TYR 34 34 34883 1 . TYR 35 35 34883 1 . GLU 36 36 34883 1 . GLN 37 37 34883 1 . MET 38 38 34883 1 . GLN 39 39 34883 1 . CYS 40 40 34883 1 . ASN 41 41 34883 1 . THR 42 42 34883 1 . GLN 43 43 34883 1 . GLN 44 44 34883 1 . HIS 45 45 34883 1 . TRP 46 46 34883 1 . CYS 47 47 34883 1 . VAL 48 48 34883 1 . ASP 49 49 34883 1 . PRO 50 50 34883 1 . GLU 51 51 34883 1 . SER 52 52 34883 1 . GLY 53 53 34883 1 . THR 54 54 34883 1 . ALA 55 55 34883 1 . LEU 56 56 34883 1 . GLY 57 57 34883 1 . GLU 58 58 34883 1 . ARG 59 59 34883 1 . ARG 60 60 34883 1 . SER 61 61 34883 1 . GLY 62 62 34883 1 . GLY 63 63 34883 1 . CYS 64 64 34883 1 . THR 65 65 34883 1 . GLU 66 66 34883 1 . ALA 67 67 34883 1 . ALA 68 68 34883 1 . ARG 69 69 34883 1 . ASP 70 70 34883 1 . HIS 71 71 34883 1 . CYS 72 72 34883 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 34883 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 34613 organism . 'Ixodes ricinus' 'castor bean tick' . . Eukaryota Metazoa Ixodes ricinus . . . . . . . . . . . . . 34883 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 34883 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . . . . . 34883 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34883 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '200 uM [U-13C; U-15N] Tyropin, 100 mM sodium chloride, 25 mM TRIS, 95% H2O/5% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 Tyropin '[U-13C; U-15N]' . . 1 $entity_1 . . 200 . . uM . . . . 34883 1 2 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 34883 1 3 TRIS 'natural abundance' . . . . . . 25 . . mM . . . . 34883 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 34883 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 125 . mM 34883 1 pH 8.0 . pH 34883 1 pressure 1 . atm 34883 1 temperature 298 . K 34883 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34883 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34883 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 34883 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34883 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 34883 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 34883 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34883 _Software.ID 3 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID NMRFAM-SPARKY . . 34883 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 34883 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 34883 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 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 34883 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker AVANCE . 850 . . . 34883 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 34883 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 1H-13C NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34883 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34883 1 3 '3D HNCACB' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34883 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34883 1 5 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34883 1 6 '3D HNCACO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 34883 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 34883 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.251449530 . . . . . 34883 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 34883 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 34883 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 34883 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D 1H-13C NOESY' . . . 34883 1 2 '3D 1H-15N NOESY' . . . 34883 1 3 '3D HNCACB' . . . 34883 1 4 '3D CBCA(CO)NH' . . . 34883 1 5 '3D HNCO' . . . 34883 1 6 '3D HNCACO' . . . 34883 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 5 5 LYS HA H 1 4.070 0.00 . . . . . . A 80 LYS HA . 34883 1 2 . 1 . 1 5 5 LYS HB2 H 1 2.023 0.00 . 2 . . . . A 80 LYS HB2 . 34883 1 3 . 1 . 1 5 5 LYS HB3 H 1 2.023 0.00 . 2 . . . . A 80 LYS HB3 . 34883 1 4 . 1 . 1 5 5 LYS HG2 H 1 1.642 0.01 . 2 . . . . A 80 LYS HG2 . 34883 1 5 . 1 . 1 5 5 LYS HG3 H 1 1.642 0.01 . 2 . . . . A 80 LYS HG3 . 34883 1 6 . 1 . 1 5 5 LYS HD2 H 1 1.854 0.01 . 2 . . . . A 80 LYS HD2 . 34883 1 7 . 1 . 1 5 5 LYS HD3 H 1 1.854 0.01 . 2 . . . . A 80 LYS HD3 . 34883 1 8 . 1 . 1 5 5 LYS HE2 H 1 3.120 0.00 . 2 . . . . A 80 LYS HE2 . 34883 1 9 . 1 . 1 5 5 LYS HE3 H 1 3.120 0.00 . 2 . . . . A 80 LYS HE3 . 34883 1 10 . 1 . 1 5 5 LYS C C 13 177.747 0.01 . . . . . . A 80 LYS C . 34883 1 11 . 1 . 1 5 5 LYS CA C 13 59.271 0.00 . . . . . . A 80 LYS CA . 34883 1 12 . 1 . 1 5 5 LYS CB C 13 33.446 0.02 . . . . . . A 80 LYS CB . 34883 1 13 . 1 . 1 5 5 LYS CG C 13 25.320 0.08 . . . . . . A 80 LYS CG . 34883 1 14 . 1 . 1 5 5 LYS CD C 13 29.511 0.00 . . . . . . A 80 LYS CD . 34883 1 15 . 1 . 1 5 5 LYS CE C 13 42.447 0.00 . . . . . . A 80 LYS CE . 34883 1 16 . 1 . 1 6 6 CYS H H 1 8.098 0.00 . . . . . . A 81 CYS H . 34883 1 17 . 1 . 1 6 6 CYS HA H 1 3.545 0.00 . . . . . . A 81 CYS HA . 34883 1 18 . 1 . 1 6 6 CYS HB2 H 1 2.358 0.00 . . . . . . A 81 CYS HB2 . 34883 1 19 . 1 . 1 6 6 CYS HB3 H 1 0.806 0.00 . . . . . . A 81 CYS HB3 . 34883 1 20 . 1 . 1 6 6 CYS C C 13 176.581 0.00 . . . . . . A 81 CYS C . 34883 1 21 . 1 . 1 6 6 CYS CA C 13 60.669 0.04 . . . . . . A 81 CYS CA . 34883 1 22 . 1 . 1 6 6 CYS CB C 13 35.749 0.02 . . . . . . A 81 CYS CB . 34883 1 23 . 1 . 1 6 6 CYS N N 15 118.695 0.02 . . . . . . A 81 CYS N . 34883 1 24 . 1 . 1 7 7 LEU H H 1 7.405 0.01 . . . . . . A 82 LEU H . 34883 1 25 . 1 . 1 7 7 LEU HA H 1 3.927 0.01 . . . . . . A 82 LEU HA . 34883 1 26 . 1 . 1 7 7 LEU HB2 H 1 1.598 0.00 . . . . . . A 82 LEU HB2 . 34883 1 27 . 1 . 1 7 7 LEU HB3 H 1 1.510 0.01 . . . . . . A 82 LEU HB3 . 34883 1 28 . 1 . 1 7 7 LEU HG H 1 1.480 0.00 . . . . . . A 82 LEU HG . 34883 1 29 . 1 . 1 7 7 LEU HD11 H 1 0.854 0.00 . . . . . . A 82 LEU HD11 . 34883 1 30 . 1 . 1 7 7 LEU HD12 H 1 0.854 0.00 . . . . . . A 82 LEU HD12 . 34883 1 31 . 1 . 1 7 7 LEU HD13 H 1 0.854 0.00 . . . . . . A 82 LEU HD13 . 34883 1 32 . 1 . 1 7 7 LEU HD21 H 1 0.708 0.00 . . . . . . A 82 LEU HD21 . 34883 1 33 . 1 . 1 7 7 LEU HD22 H 1 0.708 0.00 . . . . . . A 82 LEU HD22 . 34883 1 34 . 1 . 1 7 7 LEU HD23 H 1 0.708 0.00 . . . . . . A 82 LEU HD23 . 34883 1 35 . 1 . 1 7 7 LEU C C 13 179.172 0.00 . . . . . . A 82 LEU C . 34883 1 36 . 1 . 1 7 7 LEU CA C 13 57.197 0.01 . . . . . . A 82 LEU CA . 34883 1 37 . 1 . 1 7 7 LEU CB C 13 41.412 0.05 . . . . . . A 82 LEU CB . 34883 1 38 . 1 . 1 7 7 LEU CG C 13 27.345 0.00 . . . . . . A 82 LEU CG . 34883 1 39 . 1 . 1 7 7 LEU CD1 C 13 24.989 0.00 . . . . . . A 82 LEU CD1 . 34883 1 40 . 1 . 1 7 7 LEU CD2 C 13 23.283 0.00 . . . . . . A 82 LEU CD2 . 34883 1 41 . 1 . 1 7 7 LEU N N 15 118.640 0.03 . . . . . . A 82 LEU N . 34883 1 42 . 1 . 1 8 8 ALA H H 1 7.960 0.00 . . . . . . A 83 ALA H . 34883 1 43 . 1 . 1 8 8 ALA HA H 1 4.209 0.00 . . . . . . A 83 ALA HA . 34883 1 44 . 1 . 1 8 8 ALA HB1 H 1 1.466 0.01 . . . . . . A 83 ALA HB1 . 34883 1 45 . 1 . 1 8 8 ALA HB2 H 1 1.466 0.01 . . . . . . A 83 ALA HB2 . 34883 1 46 . 1 . 1 8 8 ALA HB3 H 1 1.466 0.01 . . . . . . A 83 ALA HB3 . 34883 1 47 . 1 . 1 8 8 ALA C C 13 180.136 0.01 . . . . . . A 83 ALA C . 34883 1 48 . 1 . 1 8 8 ALA CA C 13 54.995 0.02 . . . . . . A 83 ALA CA . 34883 1 49 . 1 . 1 8 8 ALA CB C 13 18.231 0.05 . . . . . . A 83 ALA CB . 34883 1 50 . 1 . 1 8 8 ALA N N 15 122.228 0.03 . . . . . . A 83 ALA N . 34883 1 51 . 1 . 1 9 9 GLU H H 1 7.951 0.01 . . . . . . A 84 GLU H . 34883 1 52 . 1 . 1 9 9 GLU HA H 1 4.161 0.00 . . . . . . A 84 GLU HA . 34883 1 53 . 1 . 1 9 9 GLU HB2 H 1 2.174 0.00 . 2 . . . . A 84 GLU HB2 . 34883 1 54 . 1 . 1 9 9 GLU HB3 H 1 2.174 0.00 . 2 . . . . A 84 GLU HB3 . 34883 1 55 . 1 . 1 9 9 GLU HG2 H 1 2.527 0.00 . 2 . . . . A 84 GLU HG2 . 34883 1 56 . 1 . 1 9 9 GLU HG3 H 1 2.527 0.00 . 2 . . . . A 84 GLU HG3 . 34883 1 57 . 1 . 1 9 9 GLU C C 13 178.234 0.00 . . . . . . A 84 GLU C . 34883 1 58 . 1 . 1 9 9 GLU CA C 13 59.192 0.03 . . . . . . A 84 GLU CA . 34883 1 59 . 1 . 1 9 9 GLU CB C 13 29.440 0.06 . . . . . . A 84 GLU CB . 34883 1 60 . 1 . 1 9 9 GLU CG C 13 36.765 0.05 . . . . . . A 84 GLU CG . 34883 1 61 . 1 . 1 9 9 GLU N N 15 119.885 0.02 . . . . . . A 84 GLU N . 34883 1 62 . 1 . 1 10 10 HIS H H 1 8.699 0.01 . . . . . . A 85 HIS H . 34883 1 63 . 1 . 1 10 10 HIS HA H 1 4.018 0.00 . . . . . . A 85 HIS HA . 34883 1 64 . 1 . 1 10 10 HIS HB2 H 1 3.167 0.00 . . . . . . A 85 HIS HB2 . 34883 1 65 . 1 . 1 10 10 HIS HB3 H 1 3.209 0.00 . . . . . . A 85 HIS HB3 . 34883 1 66 . 1 . 1 10 10 HIS HD2 H 1 7.012 0.00 . . . . . . A 85 HIS HD2 . 34883 1 67 . 1 . 1 10 10 HIS HE1 H 1 7.651 0.00 . . . . . . A 85 HIS HE1 . 34883 1 68 . 1 . 1 10 10 HIS C C 13 177.966 0.01 . . . . . . A 85 HIS C . 34883 1 69 . 1 . 1 10 10 HIS CA C 13 60.495 0.05 . . . . . . A 85 HIS CA . 34883 1 70 . 1 . 1 10 10 HIS CB C 13 31.066 0.02 . . . . . . A 85 HIS CB . 34883 1 71 . 1 . 1 10 10 HIS N N 15 119.643 0.05 . . . . . . A 85 HIS N . 34883 1 72 . 1 . 1 11 11 HIS H H 1 8.386 0.00 . . . . . . A 86 HIS H . 34883 1 73 . 1 . 1 11 11 HIS HA H 1 4.346 0.01 . . . . . . A 86 HIS HA . 34883 1 74 . 1 . 1 11 11 HIS HB2 H 1 3.236 0.01 . 2 . . . . A 86 HIS HB2 . 34883 1 75 . 1 . 1 11 11 HIS HB3 H 1 3.236 0.01 . 2 . . . . A 86 HIS HB3 . 34883 1 76 . 1 . 1 11 11 HIS HD2 H 1 7.007 0.00 . . . . . . A 86 HIS HD2 . 34883 1 77 . 1 . 1 11 11 HIS C C 13 177.550 0.01 . . . . . . A 86 HIS C . 34883 1 78 . 1 . 1 11 11 HIS CA C 13 59.396 0.04 . . . . . . A 86 HIS CA . 34883 1 79 . 1 . 1 11 11 HIS CB C 13 30.739 0.06 . . . . . . A 86 HIS CB . 34883 1 80 . 1 . 1 11 11 HIS N N 15 119.502 0.02 . . . . . . A 86 HIS N . 34883 1 81 . 1 . 1 12 12 GLU H H 1 8.085 0.01 . . . . . . A 87 GLU H . 34883 1 82 . 1 . 1 12 12 GLU HA H 1 4.027 0.00 . . . . . . A 87 GLU HA . 34883 1 83 . 1 . 1 12 12 GLU HB2 H 1 2.143 0.00 . 2 . . . . A 87 GLU HB2 . 34883 1 84 . 1 . 1 12 12 GLU HB3 H 1 2.143 0.00 . 2 . . . . A 87 GLU HB3 . 34883 1 85 . 1 . 1 12 12 GLU HG2 H 1 2.332 0.00 . 2 . . . . A 87 GLU HG2 . 34883 1 86 . 1 . 1 12 12 GLU HG3 H 1 2.332 0.00 . 2 . . . . A 87 GLU HG3 . 34883 1 87 . 1 . 1 12 12 GLU C C 13 178.957 0.00 . . . . . . A 87 GLU C . 34883 1 88 . 1 . 1 12 12 GLU CA C 13 58.734 0.06 . . . . . . A 87 GLU CA . 34883 1 89 . 1 . 1 12 12 GLU CB C 13 29.767 0.01 . . . . . . A 87 GLU CB . 34883 1 90 . 1 . 1 12 12 GLU CG C 13 35.901 0.00 . . . . . . A 87 GLU CG . 34883 1 91 . 1 . 1 12 12 GLU N N 15 119.200 0.05 . . . . . . A 87 GLU N . 34883 1 92 . 1 . 1 14 14 SER HA H 1 4.268 0.00 . . . . . . A 89 SER HA . 34883 1 93 . 1 . 1 14 14 SER HB2 H 1 3.884 0.00 . . . . . . A 89 SER HB2 . 34883 1 94 . 1 . 1 14 14 SER HB3 H 1 3.743 0.00 . . . . . . A 89 SER HB3 . 34883 1 95 . 1 . 1 14 14 SER C C 13 174.971 0.00 . . . . . . A 89 SER C . 34883 1 96 . 1 . 1 14 14 SER CA C 13 60.135 0.01 . . . . . . A 89 SER CA . 34883 1 97 . 1 . 1 14 14 SER CB C 13 63.554 0.15 . . . . . . A 89 SER CB . 34883 1 98 . 1 . 1 15 15 LYS H H 1 7.968 0.01 . . . . . . A 90 LYS H . 34883 1 99 . 1 . 1 15 15 LYS CA C 13 58.959 0.00 . . . . . . A 90 LYS CA . 34883 1 100 . 1 . 1 15 15 LYS N N 15 114.497 0.06 . . . . . . A 90 LYS N . 34883 1 101 . 1 . 1 21 21 VAL HA H 1 4.470 0.00 . . . . . . A 96 VAL HA . 34883 1 102 . 1 . 1 21 21 VAL HB H 1 2.011 0.00 . . . . . . A 96 VAL HB . 34883 1 103 . 1 . 1 21 21 VAL C C 13 176.738 0.00 . . . . . . A 96 VAL C . 34883 1 104 . 1 . 1 21 21 VAL CA C 13 55.403 0.00 . . . . . . A 96 VAL CA . 34883 1 105 . 1 . 1 21 21 VAL CB C 13 33.790 0.00 . . . . . . A 96 VAL CB . 34883 1 106 . 1 . 1 22 22 GLY H H 1 8.325 0.01 . . . . . . A 97 GLY H . 34883 1 107 . 1 . 1 22 22 GLY HA2 H 1 3.941 0.00 . . . . . . A 97 GLY HA2 . 34883 1 108 . 1 . 1 22 22 GLY HA3 H 1 3.998 0.00 . . . . . . A 97 GLY HA3 . 34883 1 109 . 1 . 1 22 22 GLY C C 13 174.082 0.09 . . . . . . A 97 GLY C . 34883 1 110 . 1 . 1 22 22 GLY CA C 13 45.309 0.04 . . . . . . A 97 GLY CA . 34883 1 111 . 1 . 1 22 22 GLY N N 15 109.305 0.02 . . . . . . A 97 GLY N . 34883 1 112 . 1 . 1 23 23 ASP H H 1 8.207 0.00 . . . . . . A 98 ASP H . 34883 1 113 . 1 . 1 23 23 ASP HA H 1 4.700 0.00 . . . . . . A 98 ASP HA . 34883 1 114 . 1 . 1 23 23 ASP HB2 H 1 2.743 0.00 . . . . . . A 98 ASP HB2 . 34883 1 115 . 1 . 1 23 23 ASP HB3 H 1 2.656 0.00 . . . . . . A 98 ASP HB3 . 34883 1 116 . 1 . 1 23 23 ASP C C 13 176.036 0.04 . . . . . . A 98 ASP C . 34883 1 117 . 1 . 1 23 23 ASP CA C 13 54.617 0.02 . . . . . . A 98 ASP CA . 34883 1 118 . 1 . 1 23 23 ASP CB C 13 41.388 0.02 . . . . . . A 98 ASP CB . 34883 1 119 . 1 . 1 23 23 ASP N N 15 120.532 0.02 . . . . . . A 98 ASP N . 34883 1 120 . 1 . 1 24 24 ASP H H 1 8.421 0.00 . . . . . . A 99 ASP H . 34883 1 121 . 1 . 1 24 24 ASP HA H 1 4.789 0.01 . . . . . . A 99 ASP HA . 34883 1 122 . 1 . 1 24 24 ASP HB2 H 1 2.811 0.00 . . . . . . A 99 ASP HB2 . 34883 1 123 . 1 . 1 24 24 ASP HB3 H 1 2.656 0.01 . . . . . . A 99 ASP HB3 . 34883 1 124 . 1 . 1 24 24 ASP C C 13 175.570 0.01 . . . . . . A 99 ASP C . 34883 1 125 . 1 . 1 24 24 ASP CA C 13 54.234 0.09 . . . . . . A 99 ASP CA . 34883 1 126 . 1 . 1 24 24 ASP CB C 13 41.330 0.04 . . . . . . A 99 ASP CB . 34883 1 127 . 1 . 1 24 24 ASP N N 15 119.673 0.02 . . . . . . A 99 ASP N . 34883 1 128 . 1 . 1 25 25 ILE H H 1 8.149 0.00 . . . . . . A 100 ILE H . 34883 1 129 . 1 . 1 25 25 ILE HA H 1 4.329 0.00 . . . . . . A 100 ILE HA . 34883 1 130 . 1 . 1 25 25 ILE HB H 1 1.841 0.00 . . . . . . A 100 ILE HB . 34883 1 131 . 1 . 1 25 25 ILE HG12 H 1 1.017 0.00 . . . . . . A 100 ILE HG12 . 34883 1 132 . 1 . 1 25 25 ILE HG13 H 1 1.533 0.00 . . . . . . A 100 ILE HG13 . 34883 1 133 . 1 . 1 25 25 ILE HG21 H 1 0.848 0.00 . . . . . . A 100 ILE HG21 . 34883 1 134 . 1 . 1 25 25 ILE HG22 H 1 0.848 0.00 . . . . . . A 100 ILE HG22 . 34883 1 135 . 1 . 1 25 25 ILE HG23 H 1 0.848 0.00 . . . . . . A 100 ILE HG23 . 34883 1 136 . 1 . 1 25 25 ILE HD11 H 1 0.738 0.00 . . . . . . A 100 ILE HD11 . 34883 1 137 . 1 . 1 25 25 ILE HD12 H 1 0.738 0.00 . . . . . . A 100 ILE HD12 . 34883 1 138 . 1 . 1 25 25 ILE HD13 H 1 0.738 0.00 . . . . . . A 100 ILE HD13 . 34883 1 139 . 1 . 1 25 25 ILE C C 13 174.725 0.00 . . . . . . A 100 ILE C . 34883 1 140 . 1 . 1 25 25 ILE CA C 13 58.703 0.00 . . . . . . A 100 ILE CA . 34883 1 141 . 1 . 1 25 25 ILE CB C 13 38.800 0.02 . . . . . . A 100 ILE CB . 34883 1 142 . 1 . 1 25 25 ILE CG1 C 13 27.661 0.03 . . . . . . A 100 ILE CG1 . 34883 1 143 . 1 . 1 25 25 ILE CG2 C 13 17.475 0.04 . . . . . . A 100 ILE CG2 . 34883 1 144 . 1 . 1 25 25 ILE CD1 C 13 12.925 0.00 . . . . . . A 100 ILE CD1 . 34883 1 145 . 1 . 1 25 25 ILE N N 15 123.161 0.02 . . . . . . A 100 ILE N . 34883 1 146 . 1 . 1 26 26 PRO HA H 1 4.662 0.00 . . . . . . A 101 PRO HA . 34883 1 147 . 1 . 1 26 26 PRO HB2 H 1 2.429 0.00 . . . . . . A 101 PRO HB2 . 34883 1 148 . 1 . 1 26 26 PRO HB3 H 1 2.097 0.00 . . . . . . A 101 PRO HB3 . 34883 1 149 . 1 . 1 26 26 PRO HG2 H 1 2.159 0.00 . . . . . . A 101 PRO HG2 . 34883 1 150 . 1 . 1 26 26 PRO HG3 H 1 2.134 0.00 . . . . . . A 101 PRO HG3 . 34883 1 151 . 1 . 1 26 26 PRO HD2 H 1 3.940 0.00 . . . . . . A 101 PRO HD2 . 34883 1 152 . 1 . 1 26 26 PRO HD3 H 1 3.599 0.00 . . . . . . A 101 PRO HD3 . 34883 1 153 . 1 . 1 26 26 PRO C C 13 175.567 0.02 . . . . . . A 101 PRO C . 34883 1 154 . 1 . 1 26 26 PRO CA C 13 63.184 0.06 . . . . . . A 101 PRO CA . 34883 1 155 . 1 . 1 26 26 PRO CB C 13 32.823 0.03 . . . . . . A 101 PRO CB . 34883 1 156 . 1 . 1 26 26 PRO CG C 13 27.606 0.00 . . . . . . A 101 PRO CG . 34883 1 157 . 1 . 1 26 26 PRO CD C 13 50.972 0.00 . . . . . . A 101 PRO CD . 34883 1 158 . 1 . 1 27 27 LYS H H 1 9.309 0.01 . . . . . . A 102 LYS H . 34883 1 159 . 1 . 1 27 27 LYS HA H 1 4.525 0.00 . . . . . . A 102 LYS HA . 34883 1 160 . 1 . 1 27 27 LYS HB2 H 1 1.753 0.00 . . . . . . A 102 LYS HB2 . 34883 1 161 . 1 . 1 27 27 LYS HB3 H 1 1.852 0.00 . . . . . . A 102 LYS HB3 . 34883 1 162 . 1 . 1 27 27 LYS HG2 H 1 1.442 0.01 . . . . . . A 102 LYS HG2 . 34883 1 163 . 1 . 1 27 27 LYS HG3 H 1 1.662 0.00 . . . . . . A 102 LYS HG3 . 34883 1 164 . 1 . 1 27 27 LYS HD2 H 1 1.705 0.00 . 2 . . . . A 102 LYS HD2 . 34883 1 165 . 1 . 1 27 27 LYS HD3 H 1 1.705 0.00 . 2 . . . . A 102 LYS HD3 . 34883 1 166 . 1 . 1 27 27 LYS HE2 H 1 3.015 0.00 . 2 . . . . A 102 LYS HE2 . 34883 1 167 . 1 . 1 27 27 LYS HE3 H 1 3.015 0.00 . 2 . . . . A 102 LYS HE3 . 34883 1 168 . 1 . 1 27 27 LYS C C 13 176.881 0.02 . . . . . . A 102 LYS C . 34883 1 169 . 1 . 1 27 27 LYS CA C 13 55.853 0.06 . . . . . . A 102 LYS CA . 34883 1 170 . 1 . 1 27 27 LYS CB C 13 33.182 0.07 . . . . . . A 102 LYS CB . 34883 1 171 . 1 . 1 27 27 LYS CG C 13 26.181 0.00 . . . . . . A 102 LYS CG . 34883 1 172 . 1 . 1 27 27 LYS CD C 13 29.238 0.00 . . . . . . A 102 LYS CD . 34883 1 173 . 1 . 1 27 27 LYS CE C 13 42.509 0.00 . . . . . . A 102 LYS CE . 34883 1 174 . 1 . 1 27 27 LYS N N 15 120.773 0.04 . . . . . . A 102 LYS N . 34883 1 175 . 1 . 1 28 28 CYS H H 1 8.775 0.00 . . . . . . A 103 CYS H . 34883 1 176 . 1 . 1 28 28 CYS HA H 1 5.095 0.00 . . . . . . A 103 CYS HA . 34883 1 177 . 1 . 1 28 28 CYS HB2 H 1 2.741 0.00 . . . . . . A 103 CYS HB2 . 34883 1 178 . 1 . 1 28 28 CYS HB3 H 1 2.154 0.00 . . . . . . A 103 CYS HB3 . 34883 1 179 . 1 . 1 28 28 CYS C C 13 174.154 0.01 . . . . . . A 103 CYS C . 34883 1 180 . 1 . 1 28 28 CYS CA C 13 51.723 0.07 . . . . . . A 103 CYS CA . 34883 1 181 . 1 . 1 28 28 CYS CB C 13 37.950 0.03 . . . . . . A 103 CYS CB . 34883 1 182 . 1 . 1 28 28 CYS N N 15 123.070 0.02 . . . . . . A 103 CYS N . 34883 1 183 . 1 . 1 29 29 ASN H H 1 9.011 0.01 . . . . . . A 104 ASN H . 34883 1 184 . 1 . 1 29 29 ASN HA H 1 4.657 0.00 . . . . . . A 104 ASN HA . 34883 1 185 . 1 . 1 29 29 ASN HB2 H 1 2.418 0.00 . . . . . . A 104 ASN HB2 . 34883 1 186 . 1 . 1 29 29 ASN HB3 H 1 2.841 0.01 . . . . . . A 104 ASN HB3 . 34883 1 187 . 1 . 1 29 29 ASN HD21 H 1 7.681 0.00 . . . . . . A 104 ASN HD21 . 34883 1 188 . 1 . 1 29 29 ASN HD22 H 1 7.004 0.00 . . . . . . A 104 ASN HD22 . 34883 1 189 . 1 . 1 29 29 ASN C C 13 176.189 0.02 . . . . . . A 104 ASN C . 34883 1 190 . 1 . 1 29 29 ASN CA C 13 53.370 0.00 . . . . . . A 104 ASN CA . 34883 1 191 . 1 . 1 29 29 ASN CB C 13 39.171 0.13 . . . . . . A 104 ASN CB . 34883 1 192 . 1 . 1 29 29 ASN N N 15 122.813 0.04 . . . . . . A 104 ASN N . 34883 1 193 . 1 . 1 29 29 ASN ND2 N 15 112.137 0.00 . . . . . . A 104 ASN ND2 . 34883 1 194 . 1 . 1 30 30 LEU H H 1 8.807 0.00 . . . . . . A 105 LEU H . 34883 1 195 . 1 . 1 30 30 LEU HA H 1 3.888 0.01 . . . . . . A 105 LEU HA . 34883 1 196 . 1 . 1 30 30 LEU HB2 H 1 1.641 0.00 . . . . . . A 105 LEU HB2 . 34883 1 197 . 1 . 1 30 30 LEU HB3 H 1 1.500 0.00 . . . . . . A 105 LEU HB3 . 34883 1 198 . 1 . 1 30 30 LEU HG H 1 1.654 0.00 . . . . . . A 105 LEU HG . 34883 1 199 . 1 . 1 30 30 LEU HD11 H 1 0.707 0.00 . . . . . . A 105 LEU HD11 . 34883 1 200 . 1 . 1 30 30 LEU HD12 H 1 0.707 0.00 . . . . . . A 105 LEU HD12 . 34883 1 201 . 1 . 1 30 30 LEU HD13 H 1 0.707 0.00 . . . . . . A 105 LEU HD13 . 34883 1 202 . 1 . 1 30 30 LEU HD21 H 1 0.855 0.00 . . . . . . A 105 LEU HD21 . 34883 1 203 . 1 . 1 30 30 LEU HD22 H 1 0.855 0.00 . . . . . . A 105 LEU HD22 . 34883 1 204 . 1 . 1 30 30 LEU HD23 H 1 0.855 0.00 . . . . . . A 105 LEU HD23 . 34883 1 205 . 1 . 1 30 30 LEU C C 13 177.673 0.00 . . . . . . A 105 LEU C . 34883 1 206 . 1 . 1 30 30 LEU CA C 13 57.341 0.00 . . . . . . A 105 LEU CA . 34883 1 207 . 1 . 1 30 30 LEU CB C 13 41.236 0.06 . . . . . . A 105 LEU CB . 34883 1 208 . 1 . 1 30 30 LEU CG C 13 27.073 0.00 . . . . . . A 105 LEU CG . 34883 1 209 . 1 . 1 30 30 LEU CD1 C 13 23.173 0.00 . . . . . . A 105 LEU CD1 . 34883 1 210 . 1 . 1 30 30 LEU CD2 C 13 25.045 0.00 . . . . . . A 105 LEU CD2 . 34883 1 211 . 1 . 1 30 30 LEU N N 15 127.991 0.04 . . . . . . A 105 LEU N . 34883 1 212 . 1 . 1 31 31 ALA H H 1 8.029 0.01 . . . . . . A 106 ALA H . 34883 1 213 . 1 . 1 31 31 ALA HA H 1 4.244 0.01 . . . . . . A 106 ALA HA . 34883 1 214 . 1 . 1 31 31 ALA HB1 H 1 1.424 0.00 . . . . . . A 106 ALA HB1 . 34883 1 215 . 1 . 1 31 31 ALA HB2 H 1 1.424 0.00 . . . . . . A 106 ALA HB2 . 34883 1 216 . 1 . 1 31 31 ALA HB3 H 1 1.424 0.00 . . . . . . A 106 ALA HB3 . 34883 1 217 . 1 . 1 31 31 ALA C C 13 178.927 0.01 . . . . . . A 106 ALA C . 34883 1 218 . 1 . 1 31 31 ALA CA C 13 54.053 0.05 . . . . . . A 106 ALA CA . 34883 1 219 . 1 . 1 31 31 ALA CB C 13 18.736 0.03 . . . . . . A 106 ALA CB . 34883 1 220 . 1 . 1 31 31 ALA N N 15 119.819 0.03 . . . . . . A 106 ALA N . 34883 1 221 . 1 . 1 32 32 SER H H 1 7.927 0.01 . . . . . . A 107 SER H . 34883 1 222 . 1 . 1 32 32 SER HA H 1 4.437 0.01 . . . . . . A 107 SER HA . 34883 1 223 . 1 . 1 32 32 SER HB2 H 1 3.614 0.01 . 2 . . . . A 107 SER HB2 . 34883 1 224 . 1 . 1 32 32 SER HB3 H 1 3.614 0.01 . 2 . . . . A 107 SER HB3 . 34883 1 225 . 1 . 1 32 32 SER C C 13 175.965 0.01 . . . . . . A 107 SER C . 34883 1 226 . 1 . 1 32 32 SER CA C 13 57.671 0.03 . . . . . . A 107 SER CA . 34883 1 227 . 1 . 1 32 32 SER CB C 13 65.329 0.03 . . . . . . A 107 SER CB . 34883 1 228 . 1 . 1 32 32 SER N N 15 110.157 0.03 . . . . . . A 107 SER N . 34883 1 229 . 1 . 1 33 33 GLY H H 1 8.370 0.01 . . . . . . A 108 GLY H . 34883 1 230 . 1 . 1 33 33 GLY HA2 H 1 4.056 0.01 . . . . . . A 108 GLY HA2 . 34883 1 231 . 1 . 1 33 33 GLY HA3 H 1 3.565 0.00 . . . . . . A 108 GLY HA3 . 34883 1 232 . 1 . 1 33 33 GLY C C 13 173.371 0.01 . . . . . . A 108 GLY C . 34883 1 233 . 1 . 1 33 33 GLY CA C 13 46.265 0.02 . . . . . . A 108 GLY CA . 34883 1 234 . 1 . 1 33 33 GLY N N 15 111.556 0.02 . . . . . . A 108 GLY N . 34883 1 235 . 1 . 1 34 34 TYR H H 1 7.694 0.01 . . . . . . A 109 TYR H . 34883 1 236 . 1 . 1 34 34 TYR HA H 1 4.817 0.00 . . . . . . A 109 TYR HA . 34883 1 237 . 1 . 1 34 34 TYR HB2 H 1 3.431 0.01 . . . . . . A 109 TYR HB2 . 34883 1 238 . 1 . 1 34 34 TYR HB3 H 1 2.725 0.01 . . . . . . A 109 TYR HB3 . 34883 1 239 . 1 . 1 34 34 TYR HD1 H 1 7.200 0.00 . 3 . . . . A 109 TYR HD1 . 34883 1 240 . 1 . 1 34 34 TYR HD2 H 1 7.200 0.00 . 3 . . . . A 109 TYR HD2 . 34883 1 241 . 1 . 1 34 34 TYR HE1 H 1 6.916 0.00 . 3 . . . . A 109 TYR HE1 . 34883 1 242 . 1 . 1 34 34 TYR HE2 H 1 6.916 0.00 . 3 . . . . A 109 TYR HE2 . 34883 1 243 . 1 . 1 34 34 TYR C C 13 176.255 0.00 . . . . . . A 109 TYR C . 34883 1 244 . 1 . 1 34 34 TYR CA C 13 56.590 0.07 . . . . . . A 109 TYR CA . 34883 1 245 . 1 . 1 34 34 TYR CB C 13 37.651 0.03 . . . . . . A 109 TYR CB . 34883 1 246 . 1 . 1 34 34 TYR CD1 C 13 132.063 0.07 . . . . . . A 109 TYR CD1 . 34883 1 247 . 1 . 1 34 34 TYR CE1 C 13 118.288 0.00 . . . . . . A 109 TYR CE1 . 34883 1 248 . 1 . 1 34 34 TYR N N 15 118.707 0.01 . . . . . . A 109 TYR N . 34883 1 249 . 1 . 1 35 35 TYR H H 1 9.372 0.00 . . . . . . A 110 TYR H . 34883 1 250 . 1 . 1 35 35 TYR HA H 1 4.530 0.02 . . . . . . A 110 TYR HA . 34883 1 251 . 1 . 1 35 35 TYR HB2 H 1 2.738 0.00 . . . . . . A 110 TYR HB2 . 34883 1 252 . 1 . 1 35 35 TYR HB3 H 1 2.928 0.00 . . . . . . A 110 TYR HB3 . 34883 1 253 . 1 . 1 35 35 TYR HD1 H 1 7.101 0.00 . 3 . . . . A 110 TYR HD1 . 34883 1 254 . 1 . 1 35 35 TYR HD2 H 1 7.101 0.00 . 3 . . . . A 110 TYR HD2 . 34883 1 255 . 1 . 1 35 35 TYR HE1 H 1 6.567 0.01 . 3 . . . . A 110 TYR HE1 . 34883 1 256 . 1 . 1 35 35 TYR HE2 H 1 6.567 0.01 . 3 . . . . A 110 TYR HE2 . 34883 1 257 . 1 . 1 35 35 TYR C C 13 178.399 0.00 . . . . . . A 110 TYR C . 34883 1 258 . 1 . 1 35 35 TYR CA C 13 59.702 0.03 . . . . . . A 110 TYR CA . 34883 1 259 . 1 . 1 35 35 TYR CB C 13 38.400 0.06 . . . . . . A 110 TYR CB . 34883 1 260 . 1 . 1 35 35 TYR CD1 C 13 134.116 0.07 . . . . . . A 110 TYR CD1 . 34883 1 261 . 1 . 1 35 35 TYR CE1 C 13 117.865 0.00 . . . . . . A 110 TYR CE1 . 34883 1 262 . 1 . 1 35 35 TYR N N 15 119.687 0.02 . . . . . . A 110 TYR N . 34883 1 263 . 1 . 1 36 36 GLU H H 1 8.099 0.01 . . . . . . A 111 GLU H . 34883 1 264 . 1 . 1 36 36 GLU HA H 1 4.221 0.00 . . . . . . A 111 GLU HA . 34883 1 265 . 1 . 1 36 36 GLU HB2 H 1 2.013 0.00 . . . . . . A 111 GLU HB2 . 34883 1 266 . 1 . 1 36 36 GLU HB3 H 1 1.490 0.00 . . . . . . A 111 GLU HB3 . 34883 1 267 . 1 . 1 36 36 GLU HG2 H 1 1.938 0.00 . . . . . . A 111 GLU HG2 . 34883 1 268 . 1 . 1 36 36 GLU HG3 H 1 2.162 0.00 . . . . . . A 111 GLU HG3 . 34883 1 269 . 1 . 1 36 36 GLU C C 13 176.886 0.01 . . . . . . A 111 GLU C . 34883 1 270 . 1 . 1 36 36 GLU CA C 13 56.936 0.01 . . . . . . A 111 GLU CA . 34883 1 271 . 1 . 1 36 36 GLU CB C 13 29.177 0.03 . . . . . . A 111 GLU CB . 34883 1 272 . 1 . 1 36 36 GLU CG C 13 35.688 0.05 . . . . . . A 111 GLU CG . 34883 1 273 . 1 . 1 36 36 GLU N N 15 121.909 0.02 . . . . . . A 111 GLU N . 34883 1 274 . 1 . 1 37 37 GLN H H 1 8.512 0.00 . . . . . . A 112 GLN H . 34883 1 275 . 1 . 1 37 37 GLN HA H 1 4.016 0.00 . . . . . . A 112 GLN HA . 34883 1 276 . 1 . 1 37 37 GLN HB2 H 1 2.029 0.00 . . . . . . A 112 GLN HB2 . 34883 1 277 . 1 . 1 37 37 GLN HB3 H 1 2.188 0.00 . . . . . . A 112 GLN HB3 . 34883 1 278 . 1 . 1 37 37 GLN HG2 H 1 2.489 0.00 . . . . . . A 112 GLN HG2 . 34883 1 279 . 1 . 1 37 37 GLN HG3 H 1 2.585 0.00 . . . . . . A 112 GLN HG3 . 34883 1 280 . 1 . 1 37 37 GLN C C 13 174.713 0.01 . . . . . . A 112 GLN C . 34883 1 281 . 1 . 1 37 37 GLN CA C 13 59.748 0.03 . . . . . . A 112 GLN CA . 34883 1 282 . 1 . 1 37 37 GLN CB C 13 29.886 0.02 . . . . . . A 112 GLN CB . 34883 1 283 . 1 . 1 37 37 GLN CG C 13 35.746 0.03 . . . . . . A 112 GLN CG . 34883 1 284 . 1 . 1 37 37 GLN N N 15 121.134 0.02 . . . . . . A 112 GLN N . 34883 1 285 . 1 . 1 38 38 MET H H 1 7.815 0.00 . . . . . . A 113 MET H . 34883 1 286 . 1 . 1 38 38 MET HA H 1 5.002 0.00 . . . . . . A 113 MET HA . 34883 1 287 . 1 . 1 38 38 MET HB2 H 1 1.670 0.00 . . . . . . A 113 MET HB2 . 34883 1 288 . 1 . 1 38 38 MET HB3 H 1 1.953 0.00 . . . . . . A 113 MET HB3 . 34883 1 289 . 1 . 1 38 38 MET HG2 H 1 2.071 0.00 . . . . . . A 113 MET HG2 . 34883 1 290 . 1 . 1 38 38 MET HG3 H 1 2.279 0.00 . . . . . . A 113 MET HG3 . 34883 1 291 . 1 . 1 38 38 MET HE1 H 1 1.821 0.00 . . . . . . A 113 MET HE1 . 34883 1 292 . 1 . 1 38 38 MET HE2 H 1 1.821 0.00 . . . . . . A 113 MET HE2 . 34883 1 293 . 1 . 1 38 38 MET HE3 H 1 1.821 0.00 . . . . . . A 113 MET HE3 . 34883 1 294 . 1 . 1 38 38 MET C C 13 175.058 0.01 . . . . . . A 113 MET C . 34883 1 295 . 1 . 1 38 38 MET CA C 13 54.323 0.06 . . . . . . A 113 MET CA . 34883 1 296 . 1 . 1 38 38 MET CB C 13 32.411 0.08 . . . . . . A 113 MET CB . 34883 1 297 . 1 . 1 38 38 MET CG C 13 32.432 0.00 . . . . . . A 113 MET CG . 34883 1 298 . 1 . 1 38 38 MET CE C 13 17.496 0.00 . . . . . . A 113 MET CE . 34883 1 299 . 1 . 1 38 38 MET N N 15 114.956 0.03 . . . . . . A 113 MET N . 34883 1 300 . 1 . 1 39 39 GLN H H 1 8.664 0.01 . . . . . . A 114 GLN H . 34883 1 301 . 1 . 1 39 39 GLN HA H 1 3.980 0.00 . . . . . . A 114 GLN HA . 34883 1 302 . 1 . 1 39 39 GLN HB2 H 1 -0.172 0.00 . . . . . . A 114 GLN HB2 . 34883 1 303 . 1 . 1 39 39 GLN HB3 H 1 1.451 0.00 . . . . . . A 114 GLN HB3 . 34883 1 304 . 1 . 1 39 39 GLN HG2 H 1 2.287 0.00 . . . . . . A 114 GLN HG2 . 34883 1 305 . 1 . 1 39 39 GLN HG3 H 1 2.070 0.00 . . . . . . A 114 GLN HG3 . 34883 1 306 . 1 . 1 39 39 GLN HE21 H 1 8.330 0.00 . . . . . . A 114 GLN HE21 . 34883 1 307 . 1 . 1 39 39 GLN HE22 H 1 7.453 0.00 . . . . . . A 114 GLN HE22 . 34883 1 308 . 1 . 1 39 39 GLN C C 13 174.052 0.02 . . . . . . A 114 GLN C . 34883 1 309 . 1 . 1 39 39 GLN CA C 13 52.325 0.02 . . . . . . A 114 GLN CA . 34883 1 310 . 1 . 1 39 39 GLN CB C 13 29.010 0.02 . . . . . . A 114 GLN CB . 34883 1 311 . 1 . 1 39 39 GLN CG C 13 34.025 0.03 . . . . . . A 114 GLN CG . 34883 1 312 . 1 . 1 39 39 GLN N N 15 125.578 0.03 . . . . . . A 114 GLN N . 34883 1 313 . 1 . 1 39 39 GLN NE2 N 15 114.319 0.00 . . . . . . A 114 GLN NE2 . 34883 1 314 . 1 . 1 40 40 CYS H H 1 8.624 0.00 . . . . . . A 115 CYS H . 34883 1 315 . 1 . 1 40 40 CYS HA H 1 4.707 0.00 . . . . . . A 115 CYS HA . 34883 1 316 . 1 . 1 40 40 CYS HB2 H 1 3.420 0.00 . . . . . . A 115 CYS HB2 . 34883 1 317 . 1 . 1 40 40 CYS HB3 H 1 2.949 0.00 . . . . . . A 115 CYS HB3 . 34883 1 318 . 1 . 1 40 40 CYS C C 13 172.120 0.00 . . . . . . A 115 CYS C . 34883 1 319 . 1 . 1 40 40 CYS CA C 13 55.514 0.03 . . . . . . A 115 CYS CA . 34883 1 320 . 1 . 1 40 40 CYS CB C 13 46.888 0.04 . . . . . . A 115 CYS CB . 34883 1 321 . 1 . 1 40 40 CYS N N 15 112.737 0.02 . . . . . . A 115 CYS N . 34883 1 322 . 1 . 1 41 41 ASN H H 1 8.966 0.01 . . . . . . A 116 ASN H . 34883 1 323 . 1 . 1 41 41 ASN HA H 1 5.005 0.00 . . . . . . A 116 ASN HA . 34883 1 324 . 1 . 1 41 41 ASN HB2 H 1 3.237 0.00 . . . . . . A 116 ASN HB2 . 34883 1 325 . 1 . 1 41 41 ASN HB3 H 1 3.731 0.00 . . . . . . A 116 ASN HB3 . 34883 1 326 . 1 . 1 41 41 ASN C C 13 175.017 0.00 . . . . . . A 116 ASN C . 34883 1 327 . 1 . 1 41 41 ASN CA C 13 51.916 0.00 . . . . . . A 116 ASN CA . 34883 1 328 . 1 . 1 41 41 ASN CB C 13 38.978 0.03 . . . . . . A 116 ASN CB . 34883 1 329 . 1 . 1 41 41 ASN N N 15 121.416 0.03 . . . . . . A 116 ASN N . 34883 1 330 . 1 . 1 42 42 THR HA H 1 4.393 0.01 . . . . . . A 117 THR HA . 34883 1 331 . 1 . 1 42 42 THR HB H 1 4.398 0.00 . . . . . . A 117 THR HB . 34883 1 332 . 1 . 1 42 42 THR HG21 H 1 1.389 0.00 . . . . . . A 117 THR HG21 . 34883 1 333 . 1 . 1 42 42 THR HG22 H 1 1.389 0.00 . . . . . . A 117 THR HG22 . 34883 1 334 . 1 . 1 42 42 THR HG23 H 1 1.389 0.00 . . . . . . A 117 THR HG23 . 34883 1 335 . 1 . 1 42 42 THR C C 13 176.223 0.00 . . . . . . A 117 THR C . 34883 1 336 . 1 . 1 42 42 THR CA C 13 65.297 0.04 . . . . . . A 117 THR CA . 34883 1 337 . 1 . 1 42 42 THR CB C 13 69.309 0.05 . . . . . . A 117 THR CB . 34883 1 338 . 1 . 1 42 42 THR CG2 C 13 22.416 0.00 . . . . . . A 117 THR CG2 . 34883 1 339 . 1 . 1 43 43 GLN H H 1 8.459 0.01 . . . . . . A 118 GLN H . 34883 1 340 . 1 . 1 43 43 GLN HA H 1 4.732 0.01 . . . . . . A 118 GLN HA . 34883 1 341 . 1 . 1 43 43 GLN HB2 H 1 2.246 0.00 . . . . . . A 118 GLN HB2 . 34883 1 342 . 1 . 1 43 43 GLN HB3 H 1 2.016 0.00 . . . . . . A 118 GLN HB3 . 34883 1 343 . 1 . 1 43 43 GLN HG2 H 1 2.357 0.00 . 2 . . . . A 118 GLN HG2 . 34883 1 344 . 1 . 1 43 43 GLN HG3 H 1 2.357 0.00 . 2 . . . . A 118 GLN HG3 . 34883 1 345 . 1 . 1 43 43 GLN C C 13 176.011 0.01 . . . . . . A 118 GLN C . 34883 1 346 . 1 . 1 43 43 GLN CA C 13 56.736 0.00 . . . . . . A 118 GLN CA . 34883 1 347 . 1 . 1 43 43 GLN CB C 13 32.940 0.12 . . . . . . A 118 GLN CB . 34883 1 348 . 1 . 1 43 43 GLN CG C 13 33.868 0.00 . . . . . . A 118 GLN CG . 34883 1 349 . 1 . 1 43 43 GLN N N 15 116.957 0.03 . . . . . . A 118 GLN N . 34883 1 350 . 1 . 1 44 44 GLN H H 1 8.794 0.01 . . . . . . A 119 GLN H . 34883 1 351 . 1 . 1 44 44 GLN HA H 1 5.421 0.01 . . . . . . A 119 GLN HA . 34883 1 352 . 1 . 1 44 44 GLN HB2 H 1 2.122 0.00 . . . . . . A 119 GLN HB2 . 34883 1 353 . 1 . 1 44 44 GLN HB3 H 1 2.256 0.00 . . . . . . A 119 GLN HB3 . 34883 1 354 . 1 . 1 44 44 GLN HG2 H 1 2.347 0.00 . . . . . . A 119 GLN HG2 . 34883 1 355 . 1 . 1 44 44 GLN HG3 H 1 2.191 0.00 . . . . . . A 119 GLN HG3 . 34883 1 356 . 1 . 1 44 44 GLN HE21 H 1 7.606 0.00 . . . . . . A 119 GLN HE21 . 34883 1 357 . 1 . 1 44 44 GLN HE22 H 1 7.001 0.00 . . . . . . A 119 GLN HE22 . 34883 1 358 . 1 . 1 44 44 GLN C C 13 174.867 0.00 . . . . . . A 119 GLN C . 34883 1 359 . 1 . 1 44 44 GLN CA C 13 55.507 0.03 . . . . . . A 119 GLN CA . 34883 1 360 . 1 . 1 44 44 GLN CB C 13 36.012 0.09 . . . . . . A 119 GLN CB . 34883 1 361 . 1 . 1 44 44 GLN CG C 13 35.181 0.10 . . . . . . A 119 GLN CG . 34883 1 362 . 1 . 1 44 44 GLN N N 15 120.288 0.02 . . . . . . A 119 GLN N . 34883 1 363 . 1 . 1 44 44 GLN NE2 N 15 114.162 0.04 . . . . . . A 119 GLN NE2 . 34883 1 364 . 1 . 1 45 45 HIS H H 1 8.905 0.01 . . . . . . A 120 HIS H . 34883 1 365 . 1 . 1 45 45 HIS HA H 1 5.250 0.00 . . . . . . A 120 HIS HA . 34883 1 366 . 1 . 1 45 45 HIS HB2 H 1 2.898 0.00 . . . . . . A 120 HIS HB2 . 34883 1 367 . 1 . 1 45 45 HIS HB3 H 1 3.244 0.00 . . . . . . A 120 HIS HB3 . 34883 1 368 . 1 . 1 45 45 HIS C C 13 172.377 0.02 . . . . . . A 120 HIS C . 34883 1 369 . 1 . 1 45 45 HIS CA C 13 56.023 0.00 . . . . . . A 120 HIS CA . 34883 1 370 . 1 . 1 45 45 HIS CB C 13 31.315 0.01 . . . . . . A 120 HIS CB . 34883 1 371 . 1 . 1 45 45 HIS N N 15 111.844 0.00 . . . . . . A 120 HIS N . 34883 1 372 . 1 . 1 46 46 TRP H H 1 8.836 0.01 . . . . . . A 121 TRP H . 34883 1 373 . 1 . 1 46 46 TRP HA H 1 4.819 0.00 . . . . . . A 121 TRP HA . 34883 1 374 . 1 . 1 46 46 TRP HB2 H 1 3.171 0.00 . . . . . . A 121 TRP HB2 . 34883 1 375 . 1 . 1 46 46 TRP HB3 H 1 3.537 0.00 . . . . . . A 121 TRP HB3 . 34883 1 376 . 1 . 1 46 46 TRP HD1 H 1 6.684 0.00 . . . . . . A 121 TRP HD1 . 34883 1 377 . 1 . 1 46 46 TRP HE1 H 1 10.215 0.00 . . . . . . A 121 TRP HE1 . 34883 1 378 . 1 . 1 46 46 TRP HE3 H 1 6.711 0.00 . . . . . . A 121 TRP HE3 . 34883 1 379 . 1 . 1 46 46 TRP HZ2 H 1 7.372 0.00 . . . . . . A 121 TRP HZ2 . 34883 1 380 . 1 . 1 46 46 TRP HZ3 H 1 6.628 0.00 . . . . . . A 121 TRP HZ3 . 34883 1 381 . 1 . 1 46 46 TRP HH2 H 1 6.896 0.00 . . . . . . A 121 TRP HH2 . 34883 1 382 . 1 . 1 46 46 TRP C C 13 171.481 0.01 . . . . . . A 121 TRP C . 34883 1 383 . 1 . 1 46 46 TRP CA C 13 57.204 0.02 . . . . . . A 121 TRP CA . 34883 1 384 . 1 . 1 46 46 TRP CB C 13 30.604 0.03 . . . . . . A 121 TRP CB . 34883 1 385 . 1 . 1 46 46 TRP CD1 C 13 126.543 0.00 . . . . . . A 121 TRP CD1 . 34883 1 386 . 1 . 1 46 46 TRP CE3 C 13 119.369 0.00 . . . . . . A 121 TRP CE3 . 34883 1 387 . 1 . 1 46 46 TRP CZ2 C 13 115.400 0.00 . . . . . . A 121 TRP CZ2 . 34883 1 388 . 1 . 1 46 46 TRP CZ3 C 13 121.694 0.00 . . . . . . A 121 TRP CZ3 . 34883 1 389 . 1 . 1 46 46 TRP CH2 C 13 124.221 0.00 . . . . . . A 121 TRP CH2 . 34883 1 390 . 1 . 1 46 46 TRP N N 15 120.072 0.02 . . . . . . A 121 TRP N . 34883 1 391 . 1 . 1 46 46 TRP NE1 N 15 129.548 0.00 . . . . . . A 121 TRP NE1 . 34883 1 392 . 1 . 1 47 47 CYS H H 1 8.491 0.01 . . . . . . A 122 CYS H . 34883 1 393 . 1 . 1 47 47 CYS HA H 1 5.943 0.01 . . . . . . A 122 CYS HA . 34883 1 394 . 1 . 1 47 47 CYS HB2 H 1 2.854 0.01 . . . . . . A 122 CYS HB2 . 34883 1 395 . 1 . 1 47 47 CYS HB3 H 1 3.106 0.00 . . . . . . A 122 CYS HB3 . 34883 1 396 . 1 . 1 47 47 CYS C C 13 176.060 0.00 . . . . . . A 122 CYS C . 34883 1 397 . 1 . 1 47 47 CYS CA C 13 54.267 0.12 . . . . . . A 122 CYS CA . 34883 1 398 . 1 . 1 47 47 CYS CB C 13 43.612 0.05 . . . . . . A 122 CYS CB . 34883 1 399 . 1 . 1 47 47 CYS N N 15 117.745 0.05 . . . . . . A 122 CYS N . 34883 1 400 . 1 . 1 48 48 VAL H H 1 9.589 0.00 . . . . . . A 123 VAL H . 34883 1 401 . 1 . 1 48 48 VAL HA H 1 5.165 0.00 . . . . . . A 123 VAL HA . 34883 1 402 . 1 . 1 48 48 VAL HB H 1 1.545 0.01 . . . . . . A 123 VAL HB . 34883 1 403 . 1 . 1 48 48 VAL HG11 H 1 0.804 0.00 . . . . . . A 123 VAL HG11 . 34883 1 404 . 1 . 1 48 48 VAL HG12 H 1 0.804 0.00 . . . . . . A 123 VAL HG12 . 34883 1 405 . 1 . 1 48 48 VAL HG13 H 1 0.804 0.00 . . . . . . A 123 VAL HG13 . 34883 1 406 . 1 . 1 48 48 VAL HG21 H 1 0.699 0.00 . . . . . . A 123 VAL HG21 . 34883 1 407 . 1 . 1 48 48 VAL HG22 H 1 0.699 0.00 . . . . . . A 123 VAL HG22 . 34883 1 408 . 1 . 1 48 48 VAL HG23 H 1 0.699 0.00 . . . . . . A 123 VAL HG23 . 34883 1 409 . 1 . 1 48 48 VAL C C 13 175.293 0.00 . . . . . . A 123 VAL C . 34883 1 410 . 1 . 1 48 48 VAL CA C 13 58.150 0.07 . . . . . . A 123 VAL CA . 34883 1 411 . 1 . 1 48 48 VAL CB C 13 35.847 0.04 . . . . . . A 123 VAL CB . 34883 1 412 . 1 . 1 48 48 VAL CG1 C 13 22.552 0.00 . . . . . . A 123 VAL CG1 . 34883 1 413 . 1 . 1 48 48 VAL CG2 C 13 19.469 0.01 . . . . . . A 123 VAL CG2 . 34883 1 414 . 1 . 1 48 48 VAL N N 15 115.102 0.00 . . . . . . A 123 VAL N . 34883 1 415 . 1 . 1 49 49 ASP H H 1 8.237 0.00 . . . . . . A 124 ASP H . 34883 1 416 . 1 . 1 49 49 ASP HA H 1 4.773 0.00 . . . . . . A 124 ASP HA . 34883 1 417 . 1 . 1 49 49 ASP HB2 H 1 2.767 0.00 . . . . . . A 124 ASP HB2 . 34883 1 418 . 1 . 1 49 49 ASP HB3 H 1 2.631 0.00 . . . . . . A 124 ASP HB3 . 34883 1 419 . 1 . 1 49 49 ASP CA C 13 51.576 0.00 . . . . . . A 124 ASP CA . 34883 1 420 . 1 . 1 49 49 ASP CB C 13 42.938 0.02 . . . . . . A 124 ASP CB . 34883 1 421 . 1 . 1 49 49 ASP N N 15 121.754 0.02 . . . . . . A 124 ASP N . 34883 1 422 . 1 . 1 50 50 PRO HA H 1 4.502 0.00 . . . . . . A 125 PRO HA . 34883 1 423 . 1 . 1 50 50 PRO HB2 H 1 2.446 0.00 . . . . . . A 125 PRO HB2 . 34883 1 424 . 1 . 1 50 50 PRO HB3 H 1 1.906 0.00 . . . . . . A 125 PRO HB3 . 34883 1 425 . 1 . 1 50 50 PRO HG2 H 1 2.166 0.00 . . . . . . A 125 PRO HG2 . 34883 1 426 . 1 . 1 50 50 PRO HG3 H 1 1.833 0.00 . . . . . . A 125 PRO HG3 . 34883 1 427 . 1 . 1 50 50 PRO HD2 H 1 3.852 0.00 . . . . . . A 125 PRO HD2 . 34883 1 428 . 1 . 1 50 50 PRO HD3 H 1 4.216 0.00 . . . . . . A 125 PRO HD3 . 34883 1 429 . 1 . 1 50 50 PRO C C 13 177.107 0.01 . . . . . . A 125 PRO C . 34883 1 430 . 1 . 1 50 50 PRO CA C 13 65.290 0.05 . . . . . . A 125 PRO CA . 34883 1 431 . 1 . 1 50 50 PRO CB C 13 32.774 0.06 . . . . . . A 125 PRO CB . 34883 1 432 . 1 . 1 50 50 PRO CG C 13 27.955 0.00 . . . . . . A 125 PRO CG . 34883 1 433 . 1 . 1 50 50 PRO CD C 13 51.230 0.00 . . . . . . A 125 PRO CD . 34883 1 434 . 1 . 1 51 51 GLU H H 1 8.006 0.01 . . . . . . A 126 GLU H . 34883 1 435 . 1 . 1 51 51 GLU HA H 1 4.093 0.01 . . . . . . A 126 GLU HA . 34883 1 436 . 1 . 1 51 51 GLU HB2 H 1 1.961 0.00 . . . . . . A 126 GLU HB2 . 34883 1 437 . 1 . 1 51 51 GLU HB3 H 1 2.054 0.00 . . . . . . A 126 GLU HB3 . 34883 1 438 . 1 . 1 51 51 GLU HG2 H 1 1.964 0.00 . . . . . . A 126 GLU HG2 . 34883 1 439 . 1 . 1 51 51 GLU HG3 H 1 2.142 0.00 . . . . . . A 126 GLU HG3 . 34883 1 440 . 1 . 1 51 51 GLU C C 13 177.865 0.01 . . . . . . A 126 GLU C . 34883 1 441 . 1 . 1 51 51 GLU CA C 13 58.812 0.07 . . . . . . A 126 GLU CA . 34883 1 442 . 1 . 1 51 51 GLU CB C 13 30.336 0.02 . . . . . . A 126 GLU CB . 34883 1 443 . 1 . 1 51 51 GLU CG C 13 36.901 0.03 . . . . . . A 126 GLU CG . 34883 1 444 . 1 . 1 51 51 GLU N N 15 114.368 0.02 . . . . . . A 126 GLU N . 34883 1 445 . 1 . 1 52 52 SER H H 1 8.009 0.01 . . . . . . A 127 SER H . 34883 1 446 . 1 . 1 52 52 SER HA H 1 4.561 0.00 . . . . . . A 127 SER HA . 34883 1 447 . 1 . 1 52 52 SER HB2 H 1 3.862 0.00 . . . . . . A 127 SER HB2 . 34883 1 448 . 1 . 1 52 52 SER HB3 H 1 3.979 0.00 . . . . . . A 127 SER HB3 . 34883 1 449 . 1 . 1 52 52 SER C C 13 176.026 0.00 . . . . . . A 127 SER C . 34883 1 450 . 1 . 1 52 52 SER CA C 13 58.856 0.01 . . . . . . A 127 SER CA . 34883 1 451 . 1 . 1 52 52 SER CB C 13 66.038 0.03 . . . . . . A 127 SER CB . 34883 1 452 . 1 . 1 52 52 SER N N 15 110.503 0.00 . . . . . . A 127 SER N . 34883 1 453 . 1 . 1 53 53 GLY H H 1 8.655 0.01 . . . . . . A 128 GLY H . 34883 1 454 . 1 . 1 53 53 GLY HA2 H 1 2.542 0.01 . . . . . . A 128 GLY HA2 . 34883 1 455 . 1 . 1 53 53 GLY HA3 H 1 2.642 0.00 . . . . . . A 128 GLY HA3 . 34883 1 456 . 1 . 1 53 53 GLY C C 13 173.390 0.01 . . . . . . A 128 GLY C . 34883 1 457 . 1 . 1 53 53 GLY CA C 13 44.629 0.02 . . . . . . A 128 GLY CA . 34883 1 458 . 1 . 1 53 53 GLY N N 15 115.100 0.02 . . . . . . A 128 GLY N . 34883 1 459 . 1 . 1 54 54 THR H H 1 7.672 0.01 . . . . . . A 129 THR H . 34883 1 460 . 1 . 1 54 54 THR HA H 1 3.907 0.00 . . . . . . A 129 THR HA . 34883 1 461 . 1 . 1 54 54 THR HB H 1 3.900 0.01 . . . . . . A 129 THR HB . 34883 1 462 . 1 . 1 54 54 THR HG21 H 1 1.197 0.00 . . . . . . A 129 THR HG21 . 34883 1 463 . 1 . 1 54 54 THR HG22 H 1 1.197 0.00 . . . . . . A 129 THR HG22 . 34883 1 464 . 1 . 1 54 54 THR HG23 H 1 1.197 0.00 . . . . . . A 129 THR HG23 . 34883 1 465 . 1 . 1 54 54 THR C C 13 173.859 0.01 . . . . . . A 129 THR C . 34883 1 466 . 1 . 1 54 54 THR CA C 13 63.042 0.04 . . . . . . A 129 THR CA . 34883 1 467 . 1 . 1 54 54 THR CB C 13 69.580 0.01 . . . . . . A 129 THR CB . 34883 1 468 . 1 . 1 54 54 THR CG2 C 13 21.815 0.00 . . . . . . A 129 THR CG2 . 34883 1 469 . 1 . 1 54 54 THR N N 15 116.254 0.02 . . . . . . A 129 THR N . 34883 1 470 . 1 . 1 55 55 ALA H H 1 8.617 0.00 . . . . . . A 130 ALA H . 34883 1 471 . 1 . 1 55 55 ALA HA H 1 4.504 0.01 . . . . . . A 130 ALA HA . 34883 1 472 . 1 . 1 55 55 ALA HB1 H 1 1.422 0.00 . . . . . . A 130 ALA HB1 . 34883 1 473 . 1 . 1 55 55 ALA HB2 H 1 1.422 0.00 . . . . . . A 130 ALA HB2 . 34883 1 474 . 1 . 1 55 55 ALA HB3 H 1 1.422 0.00 . . . . . . A 130 ALA HB3 . 34883 1 475 . 1 . 1 55 55 ALA C C 13 177.831 0.01 . . . . . . A 130 ALA C . 34883 1 476 . 1 . 1 55 55 ALA CA C 13 53.439 0.01 . . . . . . A 130 ALA CA . 34883 1 477 . 1 . 1 55 55 ALA CB C 13 18.897 0.01 . . . . . . A 130 ALA CB . 34883 1 478 . 1 . 1 55 55 ALA N N 15 127.764 0.03 . . . . . . A 130 ALA N . 34883 1 479 . 1 . 1 56 56 LEU H H 1 8.629 0.01 . . . . . . A 131 LEU H . 34883 1 480 . 1 . 1 56 56 LEU HA H 1 4.480 0.00 . . . . . . A 131 LEU HA . 34883 1 481 . 1 . 1 56 56 LEU HB2 H 1 1.477 0.00 . . . . . . A 131 LEU HB2 . 34883 1 482 . 1 . 1 56 56 LEU HB3 H 1 1.410 0.00 . . . . . . A 131 LEU HB3 . 34883 1 483 . 1 . 1 56 56 LEU HG H 1 1.567 0.00 . . . . . . A 131 LEU HG . 34883 1 484 . 1 . 1 56 56 LEU HD11 H 1 0.804 0.00 . . . . . . A 131 LEU HD11 . 34883 1 485 . 1 . 1 56 56 LEU HD12 H 1 0.804 0.00 . . . . . . A 131 LEU HD12 . 34883 1 486 . 1 . 1 56 56 LEU HD13 H 1 0.804 0.00 . . . . . . A 131 LEU HD13 . 34883 1 487 . 1 . 1 56 56 LEU HD21 H 1 0.787 0.00 . . . . . . A 131 LEU HD21 . 34883 1 488 . 1 . 1 56 56 LEU HD22 H 1 0.787 0.00 . . . . . . A 131 LEU HD22 . 34883 1 489 . 1 . 1 56 56 LEU HD23 H 1 0.787 0.00 . . . . . . A 131 LEU HD23 . 34883 1 490 . 1 . 1 56 56 LEU C C 13 176.865 0.02 . . . . . . A 131 LEU C . 34883 1 491 . 1 . 1 56 56 LEU CA C 13 53.898 0.07 . . . . . . A 131 LEU CA . 34883 1 492 . 1 . 1 56 56 LEU CB C 13 42.430 0.02 . . . . . . A 131 LEU CB . 34883 1 493 . 1 . 1 56 56 LEU CG C 13 26.778 0.04 . . . . . . A 131 LEU CG . 34883 1 494 . 1 . 1 56 56 LEU CD1 C 13 22.646 0.04 . . . . . . A 131 LEU CD1 . 34883 1 495 . 1 . 1 56 56 LEU CD2 C 13 26.060 0.00 . . . . . . A 131 LEU CD2 . 34883 1 496 . 1 . 1 56 56 LEU N N 15 123.536 0.02 . . . . . . A 131 LEU N . 34883 1 497 . 1 . 1 57 57 GLY H H 1 8.018 0.00 . . . . . . A 132 GLY H . 34883 1 498 . 1 . 1 57 57 GLY HA2 H 1 3.994 0.00 . 2 . . . . A 132 GLY HA2 . 34883 1 499 . 1 . 1 57 57 GLY HA3 H 1 3.994 0.00 . 2 . . . . A 132 GLY HA3 . 34883 1 500 . 1 . 1 57 57 GLY C C 13 173.002 0.02 . . . . . . A 132 GLY C . 34883 1 501 . 1 . 1 57 57 GLY CA C 13 44.804 0.02 . . . . . . A 132 GLY CA . 34883 1 502 . 1 . 1 57 57 GLY N N 15 109.469 0.02 . . . . . . A 132 GLY N . 34883 1 503 . 1 . 1 58 58 GLU H H 1 8.489 0.01 . . . . . . A 133 GLU H . 34883 1 504 . 1 . 1 58 58 GLU HA H 1 4.256 0.00 . . . . . . A 133 GLU HA . 34883 1 505 . 1 . 1 58 58 GLU HB2 H 1 1.860 0.00 . . . . . . A 133 GLU HB2 . 34883 1 506 . 1 . 1 58 58 GLU HB3 H 1 2.053 0.00 . . . . . . A 133 GLU HB3 . 34883 1 507 . 1 . 1 58 58 GLU HG2 H 1 2.277 0.00 . . . . . . A 133 GLU HG2 . 34883 1 508 . 1 . 1 58 58 GLU C C 13 177.290 0.01 . . . . . . A 133 GLU C . 34883 1 509 . 1 . 1 58 58 GLU CA C 13 55.825 0.06 . . . . . . A 133 GLU CA . 34883 1 510 . 1 . 1 58 58 GLU CB C 13 30.914 0.02 . . . . . . A 133 GLU CB . 34883 1 511 . 1 . 1 58 58 GLU CG C 13 36.206 0.00 . . . . . . A 133 GLU CG . 34883 1 512 . 1 . 1 58 58 GLU N N 15 119.700 0.01 . . . . . . A 133 GLU N . 34883 1 513 . 1 . 1 59 59 ARG H H 1 8.667 0.00 . . . . . . A 134 ARG H . 34883 1 514 . 1 . 1 59 59 ARG HA H 1 4.417 0.01 . . . . . . A 134 ARG HA . 34883 1 515 . 1 . 1 59 59 ARG HB2 H 1 1.362 0.00 . . . . . . A 134 ARG HB2 . 34883 1 516 . 1 . 1 59 59 ARG HB3 H 1 1.684 0.00 . . . . . . A 134 ARG HB3 . 34883 1 517 . 1 . 1 59 59 ARG HG2 H 1 1.505 0.00 . . . . . . A 134 ARG HG2 . 34883 1 518 . 1 . 1 59 59 ARG HG3 H 1 0.949 0.00 . . . . . . A 134 ARG HG3 . 34883 1 519 . 1 . 1 59 59 ARG HD2 H 1 2.112 0.00 . . . . . . A 134 ARG HD2 . 34883 1 520 . 1 . 1 59 59 ARG HD3 H 1 2.581 0.00 . . . . . . A 134 ARG HD3 . 34883 1 521 . 1 . 1 59 59 ARG C C 13 175.789 0.01 . . . . . . A 134 ARG C . 34883 1 522 . 1 . 1 59 59 ARG CA C 13 57.744 0.06 . . . . . . A 134 ARG CA . 34883 1 523 . 1 . 1 59 59 ARG CB C 13 31.181 0.04 . . . . . . A 134 ARG CB . 34883 1 524 . 1 . 1 59 59 ARG CG C 13 27.490 0.00 . . . . . . A 134 ARG CG . 34883 1 525 . 1 . 1 59 59 ARG CD C 13 43.688 0.02 . . . . . . A 134 ARG CD . 34883 1 526 . 1 . 1 59 59 ARG N N 15 120.505 0.01 . . . . . . A 134 ARG N . 34883 1 527 . 1 . 1 60 60 ARG H H 1 9.035 0.01 . . . . . . A 135 ARG H . 34883 1 528 . 1 . 1 60 60 ARG HA H 1 4.517 0.00 . . . . . . A 135 ARG HA . 34883 1 529 . 1 . 1 60 60 ARG HB2 H 1 0.380 0.00 . . . . . . A 135 ARG HB2 . 34883 1 530 . 1 . 1 60 60 ARG HB3 H 1 1.585 0.00 . . . . . . A 135 ARG HB3 . 34883 1 531 . 1 . 1 60 60 ARG HG2 H 1 1.571 0.00 . 2 . . . . A 135 ARG HG2 . 34883 1 532 . 1 . 1 60 60 ARG HG3 H 1 1.571 0.00 . 2 . . . . A 135 ARG HG3 . 34883 1 533 . 1 . 1 60 60 ARG HD2 H 1 3.116 0.00 . . . . . . A 135 ARG HD2 . 34883 1 534 . 1 . 1 60 60 ARG HD3 H 1 2.745 0.00 . . . . . . A 135 ARG HD3 . 34883 1 535 . 1 . 1 60 60 ARG C C 13 175.960 0.00 . . . . . . A 135 ARG C . 34883 1 536 . 1 . 1 60 60 ARG CA C 13 54.477 0.00 . . . . . . A 135 ARG CA . 34883 1 537 . 1 . 1 60 60 ARG CB C 13 31.607 0.12 . . . . . . A 135 ARG CB . 34883 1 538 . 1 . 1 60 60 ARG CG C 13 26.993 0.00 . . . . . . A 135 ARG CG . 34883 1 539 . 1 . 1 60 60 ARG CD C 13 44.169 0.02 . . . . . . A 135 ARG CD . 34883 1 540 . 1 . 1 60 60 ARG N N 15 122.148 0.00 . . . . . . A 135 ARG N . 34883 1 541 . 1 . 1 62 62 GLY HA2 H 1 3.971 0.00 . . . . . . A 137 GLY HA2 . 34883 1 542 . 1 . 1 62 62 GLY HA3 H 1 3.638 0.00 . . . . . . A 137 GLY HA3 . 34883 1 543 . 1 . 1 62 62 GLY CA C 13 45.344 0.03 . . . . . . A 137 GLY CA . 34883 1 544 . 1 . 1 63 63 GLY H H 1 8.470 0.00 . . . . . . A 138 GLY H . 34883 1 545 . 1 . 1 63 63 GLY HA2 H 1 4.568 0.00 . . . . . . A 138 GLY HA2 . 34883 1 546 . 1 . 1 63 63 GLY HA3 H 1 3.848 0.00 . . . . . . A 138 GLY HA3 . 34883 1 547 . 1 . 1 63 63 GLY C C 13 175.181 0.01 . . . . . . A 138 GLY C . 34883 1 548 . 1 . 1 63 63 GLY CA C 13 45.121 0.04 . . . . . . A 138 GLY CA . 34883 1 549 . 1 . 1 63 63 GLY N N 15 120.508 0.00 . . . . . . A 138 GLY N . 34883 1 550 . 1 . 1 64 64 CYS H H 1 8.271 0.01 . . . . . . A 139 CYS H . 34883 1 551 . 1 . 1 64 64 CYS HA H 1 4.202 0.00 . . . . . . A 139 CYS HA . 34883 1 552 . 1 . 1 64 64 CYS HB2 H 1 2.979 0.01 . . . . . . A 139 CYS HB2 . 34883 1 553 . 1 . 1 64 64 CYS HB3 H 1 2.863 0.00 . . . . . . A 139 CYS HB3 . 34883 1 554 . 1 . 1 64 64 CYS C C 13 177.113 0.00 . . . . . . A 139 CYS C . 34883 1 555 . 1 . 1 64 64 CYS CA C 13 57.130 0.00 . . . . . . A 139 CYS CA . 34883 1 556 . 1 . 1 64 64 CYS CB C 13 39.950 0.05 . . . . . . A 139 CYS CB . 34883 1 557 . 1 . 1 64 64 CYS N N 15 116.129 0.05 . . . . . . A 139 CYS N . 34883 1 558 . 1 . 1 65 65 THR HA H 1 4.028 0.00 . . . . . . A 140 THR HA . 34883 1 559 . 1 . 1 65 65 THR HB H 1 4.216 0.00 . . . . . . A 140 THR HB . 34883 1 560 . 1 . 1 65 65 THR HG21 H 1 1.187 0.00 . . . . . . A 140 THR HG21 . 34883 1 561 . 1 . 1 65 65 THR HG22 H 1 1.187 0.00 . . . . . . A 140 THR HG22 . 34883 1 562 . 1 . 1 65 65 THR HG23 H 1 1.187 0.00 . . . . . . A 140 THR HG23 . 34883 1 563 . 1 . 1 65 65 THR C C 13 175.692 0.00 . . . . . . A 140 THR C . 34883 1 564 . 1 . 1 65 65 THR CA C 13 65.086 0.04 . . . . . . A 140 THR CA . 34883 1 565 . 1 . 1 65 65 THR CB C 13 68.349 0.00 . . . . . . A 140 THR CB . 34883 1 566 . 1 . 1 65 65 THR CG2 C 13 21.938 0.00 . . . . . . A 140 THR CG2 . 34883 1 567 . 1 . 1 66 66 GLU H H 1 7.620 0.01 . . . . . . A 141 GLU H . 34883 1 568 . 1 . 1 66 66 GLU HA H 1 4.187 0.01 . . . . . . A 141 GLU HA . 34883 1 569 . 1 . 1 66 66 GLU HB2 H 1 2.008 0.00 . . . . . . A 141 GLU HB2 . 34883 1 570 . 1 . 1 66 66 GLU HB3 H 1 1.734 0.00 . . . . . . A 141 GLU HB3 . 34883 1 571 . 1 . 1 66 66 GLU HG2 H 1 2.518 0.00 . . . . . . A 141 GLU HG2 . 34883 1 572 . 1 . 1 66 66 GLU HG3 H 1 2.181 0.00 . . . . . . A 141 GLU HG3 . 34883 1 573 . 1 . 1 66 66 GLU C C 13 177.631 0.02 . . . . . . A 141 GLU C . 34883 1 574 . 1 . 1 66 66 GLU CA C 13 57.167 0.03 . . . . . . A 141 GLU CA . 34883 1 575 . 1 . 1 66 66 GLU CB C 13 29.861 0.06 . . . . . . A 141 GLU CB . 34883 1 576 . 1 . 1 66 66 GLU CG C 13 36.678 0.00 . . . . . . A 141 GLU CG . 34883 1 577 . 1 . 1 66 66 GLU N N 15 120.894 0.03 . . . . . . A 141 GLU N . 34883 1 578 . 1 . 1 67 67 ALA H H 1 7.767 0.01 . . . . . . A 142 ALA H . 34883 1 579 . 1 . 1 67 67 ALA HA H 1 4.107 0.00 . . . . . . A 142 ALA HA . 34883 1 580 . 1 . 1 67 67 ALA HB1 H 1 1.324 0.00 . . . . . . A 142 ALA HB1 . 34883 1 581 . 1 . 1 67 67 ALA HB2 H 1 1.324 0.00 . . . . . . A 142 ALA HB2 . 34883 1 582 . 1 . 1 67 67 ALA HB3 H 1 1.324 0.00 . . . . . . A 142 ALA HB3 . 34883 1 583 . 1 . 1 67 67 ALA C C 13 177.339 0.00 . . . . . . A 142 ALA C . 34883 1 584 . 1 . 1 67 67 ALA CA C 13 53.406 0.30 . . . . . . A 142 ALA CA . 34883 1 585 . 1 . 1 67 67 ALA CB C 13 18.749 0.04 . . . . . . A 142 ALA CB . 34883 1 586 . 1 . 1 67 67 ALA N N 15 122.564 0.01 . . . . . . A 142 ALA N . 34883 1 587 . 1 . 1 68 68 ALA H H 1 7.279 0.00 . . . . . . A 143 ALA H . 34883 1 588 . 1 . 1 68 68 ALA HA H 1 3.122 0.00 . . . . . . A 143 ALA HA . 34883 1 589 . 1 . 1 68 68 ALA HB1 H 1 0.969 0.00 . . . . . . A 143 ALA HB1 . 34883 1 590 . 1 . 1 68 68 ALA HB2 H 1 0.969 0.00 . . . . . . A 143 ALA HB2 . 34883 1 591 . 1 . 1 68 68 ALA HB3 H 1 0.969 0.00 . . . . . . A 143 ALA HB3 . 34883 1 592 . 1 . 1 68 68 ALA CA C 13 53.672 0.00 . . . . . . A 143 ALA CA . 34883 1 593 . 1 . 1 68 68 ALA CB C 13 18.758 0.04 . . . . . . A 143 ALA CB . 34883 1 594 . 1 . 1 68 68 ALA N N 15 118.813 0.00 . . . . . . A 143 ALA N . 34883 1 595 . 1 . 1 69 69 ARG HA H 1 4.304 0.00 . . . . . . A 144 ARG HA . 34883 1 596 . 1 . 1 69 69 ARG HB2 H 1 1.925 0.00 . . . . . . A 144 ARG HB2 . 34883 1 597 . 1 . 1 69 69 ARG HB3 H 1 1.718 0.00 . . . . . . A 144 ARG HB3 . 34883 1 598 . 1 . 1 69 69 ARG HG2 H 1 1.577 0.00 . 2 . . . . A 144 ARG HG2 . 34883 1 599 . 1 . 1 69 69 ARG HG3 H 1 1.577 0.00 . 2 . . . . A 144 ARG HG3 . 34883 1 600 . 1 . 1 69 69 ARG HD2 H 1 3.149 0.00 . 2 . . . . A 144 ARG HD2 . 34883 1 601 . 1 . 1 69 69 ARG HD3 H 1 3.149 0.00 . 2 . . . . A 144 ARG HD3 . 34883 1 602 . 1 . 1 69 69 ARG CA C 13 56.027 0.00 . . . . . . A 144 ARG CA . 34883 1 603 . 1 . 1 69 69 ARG CB C 13 30.375 0.00 . . . . . . A 144 ARG CB . 34883 1 604 . 1 . 1 69 69 ARG CG C 13 27.147 0.00 . . . . . . A 144 ARG CG . 34883 1 605 . 1 . 1 69 69 ARG CD C 13 43.360 0.00 . . . . . . A 144 ARG CD . 34883 1 606 . 1 . 1 70 70 ASP H H 1 7.764 0.00 . . . . . . A 145 ASP H . 34883 1 607 . 1 . 1 70 70 ASP HA H 1 4.845 0.00 . . . . . . A 145 ASP HA . 34883 1 608 . 1 . 1 70 70 ASP HB2 H 1 2.623 0.00 . 2 . . . . A 145 ASP HB2 . 34883 1 609 . 1 . 1 70 70 ASP HB3 H 1 2.623 0.00 . 2 . . . . A 145 ASP HB3 . 34883 1 610 . 1 . 1 70 70 ASP CB C 13 42.501 0.00 . . . . . . A 145 ASP CB . 34883 1 611 . 1 . 1 70 70 ASP N N 15 120.157 0.00 . . . . . . A 145 ASP N . 34883 1 612 . 1 . 1 71 71 HIS H H 1 8.290 0.00 . . . . . . A 146 HIS H . 34883 1 613 . 1 . 1 71 71 HIS HA H 1 4.705 0.00 . . . . . . A 146 HIS HA . 34883 1 614 . 1 . 1 71 71 HIS HB2 H 1 3.132 0.00 . 2 . . . . A 146 HIS HB2 . 34883 1 615 . 1 . 1 71 71 HIS HB3 H 1 3.132 0.00 . 2 . . . . A 146 HIS HB3 . 34883 1 616 . 1 . 1 71 71 HIS HD2 H 1 6.993 0.00 . . . . . . A 146 HIS HD2 . 34883 1 617 . 1 . 1 71 71 HIS CB C 13 32.235 0.04 . . . . . . A 146 HIS CB . 34883 1 618 . 1 . 1 71 71 HIS N N 15 116.535 0.00 . . . . . . A 146 HIS N . 34883 1 stop_ save_