data_16666 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16666 _Entry.Title ; Sequence-specific 1H, 15N and 13C resonance assignments of Sugarcane defensin 5 (Sd5). ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2010-01-05 _Entry.Accession_date 2010-01-05 _Entry.Last_release_date 2011-03-31 _Entry.Original_release_date 2011-03-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.Entry_ID 1 Viviane 'de Paula' . . . 16666 2 Fabio Almeida . . . 16666 3 'Ana Paula' Valente . . . 16666 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16666 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 270 16666 '15N chemical shifts' 65 16666 '1H chemical shifts' 449 16666 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 . . 2011-03-31 2010-01-05 original author . 16666 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16666 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21220113 _Citation.Full_citation . _Citation.Title 'Portrayal of complex dynamic properties of sugarcane defensin 5 by NMR: multiple motions associated with membrane interaction' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full Structure _Citation.Journal_volume 19 _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 26 _Citation.Page_last 36 _Citation.Year 2011 _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.Entry_ID _Citation_author.Citation_ID 1 Viviane 'De Paula' . . . 16666 1 2 Guilherme Razzera . . . 16666 1 3 Eliana Barreto-Bergter . . . 16666 1 4 Fabio Almeida . C.L. . 16666 1 5 'Ana Paula' Valente . . . 16666 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16666 _Assembly.ID 1 _Assembly.Name Sd5 _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 Sd5 1 $Sd5-_Sugarcane_defensin_5 A . yes native no no . . . 16666 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_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_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 9 9 SG . 1 . 1 CYS 57 57 SG . . . . . . . . . . 16666 1 2 disulfide single . 1 . 1 CYS 26 26 SG . 1 . 1 CYS 51 51 SG . . . . . . . . . . 16666 1 3 disulfide single . 1 . 1 CYS 30 30 SG . 1 . 1 CYS 53 53 SG . . . . . . . . . . 16666 1 4 disulfide single . 1 . 1 CYS 20 20 SG . 1 . 1 CYS 42 42 SG . . . . . . . . . . 16666 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Sd5-_Sugarcane_defensin_5 _Entity.Sf_category entity _Entity.Sf_framecode Sd5-_Sugarcane_defensin_5 _Entity.Entry_ID 16666 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Sd5-_Sugarcane_defensin_5 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; HTPTPTPICKSRSHEYKGRC IQDMDCNAACVKESESYTGG FCNGRPPFKQCFCTKPCKRE RAAATLRWPGL ; _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2014-05-12 loop_ _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 no PDB 2KSK . "Solution Structure Of Sugarcane Defensin 5" . . . . . 100.00 71 100.00 100.00 1.10e-44 . . . . 16666 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'antimicrobial peptide' 16666 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 . HIS . 16666 1 2 . THR . 16666 1 3 . PRO . 16666 1 4 . THR . 16666 1 5 . PRO . 16666 1 6 . THR . 16666 1 7 . PRO . 16666 1 8 . ILE . 16666 1 9 . CYS . 16666 1 10 . LYS . 16666 1 11 . SER . 16666 1 12 . ARG . 16666 1 13 . SER . 16666 1 14 . HIS . 16666 1 15 . GLU . 16666 1 16 . TYR . 16666 1 17 . LYS . 16666 1 18 . GLY . 16666 1 19 . ARG . 16666 1 20 . CYS . 16666 1 21 . ILE . 16666 1 22 . GLN . 16666 1 23 . ASP . 16666 1 24 . MET . 16666 1 25 . ASP . 16666 1 26 . CYS . 16666 1 27 . ASN . 16666 1 28 . ALA . 16666 1 29 . ALA . 16666 1 30 . CYS . 16666 1 31 . VAL . 16666 1 32 . LYS . 16666 1 33 . GLU . 16666 1 34 . SER . 16666 1 35 . GLU . 16666 1 36 . SER . 16666 1 37 . TYR . 16666 1 38 . THR . 16666 1 39 . GLY . 16666 1 40 . GLY . 16666 1 41 . PHE . 16666 1 42 . CYS . 16666 1 43 . ASN . 16666 1 44 . GLY . 16666 1 45 . ARG . 16666 1 46 . PRO . 16666 1 47 . PRO . 16666 1 48 . PHE . 16666 1 49 . LYS . 16666 1 50 . GLN . 16666 1 51 . CYS . 16666 1 52 . PHE . 16666 1 53 . CYS . 16666 1 54 . THR . 16666 1 55 . LYS . 16666 1 56 . PRO . 16666 1 57 . CYS . 16666 1 58 . LYS . 16666 1 59 . ARG . 16666 1 60 . GLU . 16666 1 61 . ARG . 16666 1 62 . ALA . 16666 1 63 . ALA . 16666 1 64 . ALA . 16666 1 65 . THR . 16666 1 66 . LEU . 16666 1 67 . ARG . 16666 1 68 . TRP . 16666 1 69 . PRO . 16666 1 70 . GLY . 16666 1 71 . LEU . 16666 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 . HIS 1 1 16666 1 . THR 2 2 16666 1 . PRO 3 3 16666 1 . THR 4 4 16666 1 . PRO 5 5 16666 1 . THR 6 6 16666 1 . PRO 7 7 16666 1 . ILE 8 8 16666 1 . CYS 9 9 16666 1 . LYS 10 10 16666 1 . SER 11 11 16666 1 . ARG 12 12 16666 1 . SER 13 13 16666 1 . HIS 14 14 16666 1 . GLU 15 15 16666 1 . TYR 16 16 16666 1 . LYS 17 17 16666 1 . GLY 18 18 16666 1 . ARG 19 19 16666 1 . CYS 20 20 16666 1 . ILE 21 21 16666 1 . GLN 22 22 16666 1 . ASP 23 23 16666 1 . MET 24 24 16666 1 . ASP 25 25 16666 1 . CYS 26 26 16666 1 . ASN 27 27 16666 1 . ALA 28 28 16666 1 . ALA 29 29 16666 1 . CYS 30 30 16666 1 . VAL 31 31 16666 1 . LYS 32 32 16666 1 . GLU 33 33 16666 1 . SER 34 34 16666 1 . GLU 35 35 16666 1 . SER 36 36 16666 1 . TYR 37 37 16666 1 . THR 38 38 16666 1 . GLY 39 39 16666 1 . GLY 40 40 16666 1 . PHE 41 41 16666 1 . CYS 42 42 16666 1 . ASN 43 43 16666 1 . GLY 44 44 16666 1 . ARG 45 45 16666 1 . PRO 46 46 16666 1 . PRO 47 47 16666 1 . PHE 48 48 16666 1 . LYS 49 49 16666 1 . GLN 50 50 16666 1 . CYS 51 51 16666 1 . PHE 52 52 16666 1 . CYS 53 53 16666 1 . THR 54 54 16666 1 . LYS 55 55 16666 1 . PRO 56 56 16666 1 . CYS 57 57 16666 1 . LYS 58 58 16666 1 . ARG 59 59 16666 1 . GLU 60 60 16666 1 . ARG 61 61 16666 1 . ALA 62 62 16666 1 . ALA 63 63 16666 1 . ALA 64 64 16666 1 . THR 65 65 16666 1 . LEU 66 66 16666 1 . ARG 67 67 16666 1 . TRP 68 68 16666 1 . PRO 69 69 16666 1 . GLY 70 70 16666 1 . LEU 71 71 16666 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 16666 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $Sd5-_Sugarcane_defensin_5 . 4547 organism . 'Saccharum officinarum' Sugarcane . . Eukaryota Viridiplantae Saccharum officinarum . . . . . . . . . . . . . . . . . . . . . 16666 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 16666 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $Sd5-_Sugarcane_defensin_5 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pet28a . . . . . . 16666 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16666 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Sd5- Sugarcane defensin 5' '[U-99% 15N]' . . 1 $Sd5-_Sugarcane_defensin_5 . . 1 . . mM . . . . 16666 1 2 'sodium phophate buffer' 'natural abundance' . . . . . . 5 . . mM . . . . 16666 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16666 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16666 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 16666 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 'Sd5- Sugarcane defensin 5' '[U-99% 13C; U-99% 15N]' . . 1 $Sd5-_Sugarcane_defensin_5 . . 0.7 . . mM . . . . 16666 2 2 'sodium phophate buffer' 'natural abundance' . . . . . . 5 . . mM . . . . 16666 2 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16666 2 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16666 2 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 16666 _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' 0.005 . M 16666 1 pH 4.0 . pH 16666 1 pressure 1 . atm 16666 1 temperature 298 . K 16666 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 16666 _Software.ID 1 _Software.Name CARA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 16666 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 16666 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 16666 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 16666 _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 Bruker Avance . 800 . . . 16666 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 16666 _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 '3D HNCACB' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16666 1 2 '2D 1H-15N HSQC' yes . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16666 1 3 '3D CBCA(CO)NH' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16666 1 4 '2D 1H-13C HSQC' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16666 1 5 '3D HNCO' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16666 1 6 '3D HNCA' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16666 1 7 '3D HBHA(CO)NH' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16666 1 8 '3D HCCH-TOCSY' yes . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16666 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 16666 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 16666 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 16666 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 16666 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 16666 _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 '3D HNCACB' . . . 16666 1 2 '2D 1H-15N HSQC' . . . 16666 1 3 '3D CBCA(CO)NH' . . . 16666 1 5 '3D HNCO' . . . 16666 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.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 HIS H H 1 8.126 0.02 . 1 . . . . 1 HIS H . 16666 1 2 . 1 1 1 1 HIS HA H 1 4.775 0.02 . 1 . . . . 1 HIS HA . 16666 1 3 . 1 1 1 1 HIS HB2 H 1 3.23 0.02 . 2 . . . . 1 HIS HB2 . 16666 1 4 . 1 1 1 1 HIS HB3 H 1 3.146 0.02 . 2 . . . . 1 HIS HB3 . 16666 1 5 . 1 1 1 1 HIS HD2 H 1 7.28 0.02 . 1 . . . . 1 HIS HD2 . 16666 1 6 . 1 1 1 1 HIS HE1 H 1 8.578 0.02 . 1 . . . . 1 HIS HE1 . 16666 1 7 . 1 1 1 1 HIS C C 13 174.1 0.3 . 1 . . . . 1 HIS C . 16666 1 8 . 1 1 1 1 HIS CA C 13 52.721 0.3 . 1 . . . . 1 HIS CA . 16666 1 9 . 1 1 1 1 HIS CB C 13 28.853 0.3 . 1 . . . . 1 HIS CB . 16666 1 10 . 1 1 1 1 HIS CD2 C 13 119.735 0.3 . 1 . . . . 1 HIS CD2 . 16666 1 11 . 1 1 1 1 HIS CE1 C 13 136.19 0.3 . 1 . . . . 1 HIS CE1 . 16666 1 12 . 1 1 1 1 HIS N N 15 123.4 0.3 . 1 . . . . 1 HIS N . 16666 1 13 . 1 1 2 2 THR H H 1 8.272 0.02 . 1 . . . . 2 THR H . 16666 1 14 . 1 1 2 2 THR HA H 1 4.328 0.02 . 1 . . . . 2 THR HA . 16666 1 15 . 1 1 2 2 THR HB H 1 4.18 0.02 . 1 . . . . 2 THR HB . 16666 1 16 . 1 1 2 2 THR HG21 H 1 1.251 0.02 . 1 . . . . 2 THR HG2 . 16666 1 17 . 1 1 2 2 THR HG22 H 1 1.251 0.02 . 1 . . . . 2 THR HG2 . 16666 1 18 . 1 1 2 2 THR HG23 H 1 1.251 0.02 . 1 . . . . 2 THR HG2 . 16666 1 19 . 1 1 2 2 THR CA C 13 59.744 0.3 . 1 . . . . 2 THR CA . 16666 1 20 . 1 1 2 2 THR CB C 13 69.542 0.3 . 1 . . . . 2 THR CB . 16666 1 21 . 1 1 2 2 THR CG2 C 13 22.327 0.3 . 1 . . . . 2 THR CG2 . 16666 1 22 . 1 1 2 2 THR N N 15 119.224 0.3 . 1 . . . . 2 THR N . 16666 1 23 . 1 1 3 3 PRO HA H 1 4.464 0.02 . 1 . . . . 3 PRO HA . 16666 1 24 . 1 1 3 3 PRO HB2 H 1 2.274 0.02 . 2 . . . . 3 PRO HB2 . 16666 1 25 . 1 1 3 3 PRO HB3 H 1 1.879 0.02 . 2 . . . . 3 PRO HB3 . 16666 1 26 . 1 1 3 3 PRO HD2 H 1 3.72 0.02 . 2 . . . . 3 PRO HD2 . 16666 1 27 . 1 1 3 3 PRO HD3 H 1 3.876 0.02 . 2 . . . . 3 PRO HD3 . 16666 1 28 . 1 1 3 3 PRO HG2 H 1 2.171 0.02 . 2 . . . . 3 PRO HG2 . 16666 1 29 . 1 1 3 3 PRO HG3 H 1 2.004 0.02 . 2 . . . . 3 PRO HG3 . 16666 1 30 . 1 1 3 3 PRO C C 13 176.53 0.3 . 1 . . . . 3 PRO C . 16666 1 31 . 1 1 3 3 PRO CA C 13 62.741 0.3 . 1 . . . . 3 PRO CA . 16666 1 32 . 1 1 3 3 PRO CB C 13 31.889 0.3 . 1 . . . . 3 PRO CB . 16666 1 33 . 1 1 3 3 PRO CD C 13 50.774 0.3 . 1 . . . . 3 PRO CD . 16666 1 34 . 1 1 3 3 PRO CG C 13 27.1 0.3 . 1 . . . . 3 PRO CG . 16666 1 35 . 1 1 4 4 THR H H 1 8.371 0.02 . 1 . . . . 4 THR H . 16666 1 36 . 1 1 4 4 THR HA H 1 4.54 0.02 . 1 . . . . 4 THR HA . 16666 1 37 . 1 1 4 4 THR HB H 1 4.107 0.02 . 1 . . . . 4 THR HB . 16666 1 38 . 1 1 4 4 THR HG21 H 1 1.267 0.02 . 1 . . . . 4 THR HG2 . 16666 1 39 . 1 1 4 4 THR HG22 H 1 1.267 0.02 . 1 . . . . 4 THR HG2 . 16666 1 40 . 1 1 4 4 THR HG23 H 1 1.267 0.02 . 1 . . . . 4 THR HG2 . 16666 1 41 . 1 1 4 4 THR CA C 13 59.841 0.3 . 1 . . . . 4 THR CA . 16666 1 42 . 1 1 4 4 THR CB C 13 69.736 0.3 . 1 . . . . 4 THR CB . 16666 1 43 . 1 1 4 4 THR CG2 C 13 21.149 0.3 . 1 . . . . 4 THR CG2 . 16666 1 44 . 1 1 4 4 THR N N 15 118.217 0.3 . 1 . . . . 4 THR N . 16666 1 45 . 1 1 5 5 PRO HA H 1 4.463 0.02 . 1 . . . . 5 PRO HA . 16666 1 46 . 1 1 5 5 PRO HB2 H 1 2.301 0.02 . 2 . . . . 5 PRO HB2 . 16666 1 47 . 1 1 5 5 PRO HB3 H 1 1.877 0.02 . 2 . . . . 5 PRO HB3 . 16666 1 48 . 1 1 5 5 PRO HD2 H 1 3.7 0.02 . 2 . . . . 5 PRO HD2 . 16666 1 49 . 1 1 5 5 PRO HD3 H 1 3.855 0.02 . 2 . . . . 5 PRO HD3 . 16666 1 50 . 1 1 5 5 PRO HG2 H 1 2.171 0.02 . 2 . . . . 5 PRO HG2 . 16666 1 51 . 1 1 5 5 PRO HG3 H 1 2.004 0.02 . 2 . . . . 5 PRO HG3 . 16666 1 52 . 1 1 5 5 PRO C C 13 176.44 0.3 . 1 . . . . 5 PRO C . 16666 1 53 . 1 1 5 5 PRO CA C 13 62.643 0.3 . 1 . . . . 5 PRO CA . 16666 1 54 . 1 1 5 5 PRO CB C 13 31.731 0.3 . 1 . . . . 5 PRO CB . 16666 1 55 . 1 1 5 5 PRO CD C 13 50.774 0.3 . 1 . . . . 5 PRO CD . 16666 1 56 . 1 1 5 5 PRO CG C 13 27.1 0.3 . 1 . . . . 5 PRO CG . 16666 1 57 . 1 1 6 6 THR H H 1 8.336 0.02 . 1 . . . . 6 THR H . 16666 1 58 . 1 1 6 6 THR HA H 1 4.502 0.02 . 1 . . . . 6 THR HA . 16666 1 59 . 1 1 6 6 THR HB H 1 4.108 0.02 . 1 . . . . 6 THR HB . 16666 1 60 . 1 1 6 6 THR HG21 H 1 1.258 0.02 . 1 . . . . 6 THR HG2 . 16666 1 61 . 1 1 6 6 THR HG22 H 1 1.258 0.02 . 1 . . . . 6 THR HG2 . 16666 1 62 . 1 1 6 6 THR HG23 H 1 1.258 0.02 . 1 . . . . 6 THR HG2 . 16666 1 63 . 1 1 6 6 THR CA C 13 59.841 0.3 . 1 . . . . 6 THR CA . 16666 1 64 . 1 1 6 6 THR CB C 13 69.562 0.3 . 1 . . . . 6 THR CB . 16666 1 65 . 1 1 6 6 THR CG2 C 13 22.222 0.3 . 1 . . . . 6 THR CG2 . 16666 1 66 . 1 1 6 6 THR N N 15 118.61 0.3 . 1 . . . . 6 THR N . 16666 1 67 . 1 1 7 7 PRO HA H 1 4.459 0.02 . 1 . . . . 7 PRO HA . 16666 1 68 . 1 1 7 7 PRO HB2 H 1 2.279 0.02 . 2 . . . . 7 PRO HB2 . 16666 1 69 . 1 1 7 7 PRO HB3 H 1 1.888 0.02 . 2 . . . . 7 PRO HB3 . 16666 1 70 . 1 1 7 7 PRO HD2 H 1 3.719 0.02 . 2 . . . . 7 PRO HD2 . 16666 1 71 . 1 1 7 7 PRO HD3 H 1 3.876 0.02 . 2 . . . . 7 PRO HD3 . 16666 1 72 . 1 1 7 7 PRO HG2 H 1 2.173 0.02 . 2 . . . . 7 PRO HG2 . 16666 1 73 . 1 1 7 7 PRO HG3 H 1 1.993 0.02 . 2 . . . . 7 PRO HG3 . 16666 1 74 . 1 1 7 7 PRO C C 13 175.74 0.3 . 1 . . . . 7 PRO C . 16666 1 75 . 1 1 7 7 PRO CA C 13 62.823 0.3 . 1 . . . . 7 PRO CA . 16666 1 76 . 1 1 7 7 PRO CB C 13 32.009 0.3 . 1 . . . . 7 PRO CB . 16666 1 77 . 1 1 7 7 PRO CD C 13 50.779 0.3 . 1 . . . . 7 PRO CD . 16666 1 78 . 1 1 7 7 PRO CG C 13 27.1 0.3 . 1 . . . . 7 PRO CG . 16666 1 79 . 1 1 8 8 ILE H H 1 8.33 0.02 . 1 . . . . 8 ILE H . 16666 1 80 . 1 1 8 8 ILE HA H 1 4.431 0.02 . 1 . . . . 8 ILE HA . 16666 1 81 . 1 1 8 8 ILE HB H 1 1.809 0.02 . 1 . . . . 8 ILE HB . 16666 1 82 . 1 1 8 8 ILE HD11 H 1 0.733 0.02 . 1 . . . . 8 ILE HD1 . 16666 1 83 . 1 1 8 8 ILE HD12 H 1 0.733 0.02 . 1 . . . . 8 ILE HD1 . 16666 1 84 . 1 1 8 8 ILE HD13 H 1 0.733 0.02 . 1 . . . . 8 ILE HD1 . 16666 1 85 . 1 1 8 8 ILE HG12 H 1 1.453 0.02 . 2 . . . . 8 ILE HG12 . 16666 1 86 . 1 1 8 8 ILE HG13 H 1 1.303 0.02 . 2 . . . . 8 ILE HG13 . 16666 1 87 . 1 1 8 8 ILE HG21 H 1 0.835 0.02 . 1 . . . . 8 ILE HG2 . 16666 1 88 . 1 1 8 8 ILE HG22 H 1 0.835 0.02 . 1 . . . . 8 ILE HG2 . 16666 1 89 . 1 1 8 8 ILE HG23 H 1 0.835 0.02 . 1 . . . . 8 ILE HG2 . 16666 1 90 . 1 1 8 8 ILE C C 13 175.74 0.3 . 1 . . . . 8 ILE C . 16666 1 91 . 1 1 8 8 ILE CA C 13 59.377 0.3 . 1 . . . . 8 ILE CA . 16666 1 92 . 1 1 8 8 ILE CB C 13 38.832 0.3 . 1 . . . . 8 ILE CB . 16666 1 93 . 1 1 8 8 ILE CD1 C 13 11.266 0.3 . 1 . . . . 8 ILE CD1 . 16666 1 94 . 1 1 8 8 ILE CG1 C 13 26.549 0.3 . 1 . . . . 8 ILE CG1 . 16666 1 95 . 1 1 8 8 ILE CG2 C 13 17.64 0.3 . 1 . . . . 8 ILE CG2 . 16666 1 96 . 1 1 8 8 ILE N N 15 121.651 0.3 . 1 . . . . 8 ILE N . 16666 1 97 . 1 1 9 9 CYS H H 1 9.155 0.02 . 1 . . . . 9 CYS H . 16666 1 98 . 1 1 9 9 CYS HA H 1 5.022 0.02 . 1 . . . . 9 CYS HA . 16666 1 99 . 1 1 9 9 CYS HB2 H 1 3.073 0.02 . 2 . . . . 9 CYS HB2 . 16666 1 100 . 1 1 9 9 CYS HB3 H 1 2.933 0.02 . 2 . . . . 9 CYS HB3 . 16666 1 101 . 1 1 9 9 CYS C C 13 172.69 0.3 . 1 . . . . 9 CYS C . 16666 1 102 . 1 1 9 9 CYS CA C 13 59.416 0.3 . 1 . . . . 9 CYS CA . 16666 1 103 . 1 1 9 9 CYS CB C 13 40.903 0.3 . 1 . . . . 9 CYS CB . 16666 1 104 . 1 1 9 9 CYS N N 15 127.957 0.3 . 1 . . . . 9 CYS N . 16666 1 105 . 1 1 10 10 LYS H H 1 8.684 0.3 . 1 . . . . 10 LYS H . 16666 1 106 . 1 1 10 10 LYS HA H 1 5.66 0.02 . 1 . . . . 10 LYS HA . 16666 1 107 . 1 1 10 10 LYS HB2 H 1 1.708 0.02 . 2 . . . . 10 LYS HB2 . 16666 1 108 . 1 1 10 10 LYS HB3 H 1 1.708 0.02 . 2 . . . . 10 LYS HB3 . 16666 1 109 . 1 1 10 10 LYS HD2 H 1 1.493 0.02 . 2 . . . . 10 LYS HD2 . 16666 1 110 . 1 1 10 10 LYS HD3 H 1 1.493 0.02 . 2 . . . . 10 LYS HD3 . 16666 1 111 . 1 1 10 10 LYS HE2 H 1 2.607 0.02 . 2 . . . . 10 LYS HE2 . 16666 1 112 . 1 1 10 10 LYS HE3 H 1 2.697 0.02 . 2 . . . . 10 LYS HE3 . 16666 1 113 . 1 1 10 10 LYS HG2 H 1 1.222 0.02 . 2 . . . . 10 LYS HG2 . 16666 1 114 . 1 1 10 10 LYS HG3 H 1 1.222 0.02 . 2 . . . . 10 LYS HG3 . 16666 1 115 . 1 1 10 10 LYS C C 13 175.27 0.3 . 1 . . . . 10 LYS C . 16666 1 116 . 1 1 10 10 LYS CA C 13 54.067 0.3 . 1 . . . . 10 LYS CA . 16666 1 117 . 1 1 10 10 LYS CB C 13 36.005 0.3 . 1 . . . . 10 LYS CB . 16666 1 118 . 1 1 10 10 LYS CD C 13 29.446 0.3 . 1 . . . . 10 LYS CD . 16666 1 119 . 1 1 10 10 LYS CE C 13 41.437 0.3 . 1 . . . . 10 LYS CE . 16666 1 120 . 1 1 10 10 LYS CG C 13 23.582 0.3 . 1 . . . . 10 LYS CG . 16666 1 121 . 1 1 10 10 LYS N N 15 119.148 0.3 . 1 . . . . 10 LYS N . 16666 1 122 . 1 1 11 11 SER H H 1 8.843 0.02 . 1 . . . . 11 SER H . 16666 1 123 . 1 1 11 11 SER HA H 1 4.691 0.02 . 1 . . . . 11 SER HA . 16666 1 124 . 1 1 11 11 SER HB2 H 1 3.776 0.02 . 2 . . . . 11 SER HB2 . 16666 1 125 . 1 1 11 11 SER HB3 H 1 3.591 0.02 . 2 . . . . 11 SER HB3 . 16666 1 126 . 1 1 11 11 SER C C 13 172.46 0.3 . 1 . . . . 11 SER C . 16666 1 127 . 1 1 11 11 SER CA C 13 56.794 0.3 . 1 . . . . 11 SER CA . 16666 1 128 . 1 1 11 11 SER CB C 13 65.604 0.3 . 1 . . . . 11 SER CB . 16666 1 129 . 1 1 11 11 SER N N 15 115.616 0.3 . 1 . . . . 11 SER N . 16666 1 130 . 1 1 12 12 ARG H H 1 8.782 0.02 . 1 . . . . 12 ARG H . 16666 1 131 . 1 1 12 12 ARG HA H 1 5.373 0.02 . 1 . . . . 12 ARG HA . 16666 1 132 . 1 1 12 12 ARG HB2 H 1 2.32 0.02 . 2 . . . . 12 ARG HB2 . 16666 1 133 . 1 1 12 12 ARG HB3 H 1 1.882 0.02 . 2 . . . . 12 ARG HB3 . 16666 1 134 . 1 1 12 12 ARG HD2 H 1 3.248 0.02 . 2 . . . . 12 ARG HD2 . 16666 1 135 . 1 1 12 12 ARG HD3 H 1 3.248 0.02 . 2 . . . . 12 ARG HD3 . 16666 1 136 . 1 1 12 12 ARG HG2 H 1 1.333 0.02 . 2 . . . . 12 ARG HG2 . 16666 1 137 . 1 1 12 12 ARG HG3 H 1 1.333 0.02 . 2 . . . . 12 ARG HG3 . 16666 1 138 . 1 1 12 12 ARG C C 13 176.46 0.3 . 1 . . . . 12 ARG C . 16666 1 139 . 1 1 12 12 ARG CA C 13 56.533 0.3 . 1 . . . . 12 ARG CA . 16666 1 140 . 1 1 12 12 ARG CB C 13 29.707 0.3 . 1 . . . . 12 ARG CB . 16666 1 141 . 1 1 12 12 ARG N N 15 126.61 0.3 . 1 . . . . 12 ARG N . 16666 1 142 . 1 1 13 13 SER H H 1 8.025 0.02 . 1 . . . . 13 SER H . 16666 1 143 . 1 1 13 13 SER HA H 1 4.425 0.02 . 1 . . . . 13 SER HA . 16666 1 144 . 1 1 13 13 SER HB2 H 1 3.812 0.02 . 2 . . . . 13 SER HB2 . 16666 1 145 . 1 1 13 13 SER HB3 H 1 3.812 0.02 . 2 . . . . 13 SER HB3 . 16666 1 146 . 1 1 13 13 SER C C 13 175.74 0.3 . 1 . . . . 13 SER C . 16666 1 147 . 1 1 13 13 SER CA C 13 58.091 0.3 . 1 . . . . 13 SER CA . 16666 1 148 . 1 1 13 13 SER CB C 13 63.644 0.3 . 1 . . . . 13 SER CB . 16666 1 149 . 1 1 13 13 SER N N 15 119.212 0.3 . 1 . . . . 13 SER N . 16666 1 150 . 1 1 14 14 HIS H H 1 8.681 0.02 . 1 . . . . 14 HIS H . 16666 1 151 . 1 1 14 14 HIS HA H 1 4.74 0.02 . 1 . . . . 14 HIS HA . 16666 1 152 . 1 1 14 14 HIS HB2 H 1 3.187 0.02 . 2 . . . . 14 HIS HB2 . 16666 1 153 . 1 1 14 14 HIS HB3 H 1 3.187 0.02 . 2 . . . . 14 HIS HB3 . 16666 1 154 . 1 1 14 14 HIS HD2 H 1 7.28 0.02 . 1 . . . . 14 HIS HD2 . 16666 1 155 . 1 1 14 14 HIS HE1 H 1 8.578 0.02 . 1 . . . . 14 HIS HE1 . 16666 1 156 . 1 1 14 14 HIS C C 13 174.09 0.3 . 1 . . . . 14 HIS C . 16666 1 157 . 1 1 14 14 HIS CA C 13 54.966 0.3 . 1 . . . . 14 HIS CA . 16666 1 158 . 1 1 14 14 HIS CB C 13 28.817 0.3 . 1 . . . . 14 HIS CB . 16666 1 159 . 1 1 14 14 HIS CD2 C 13 119.742 0.3 . 1 . . . . 14 HIS CD2 . 16666 1 160 . 1 1 14 14 HIS CE1 C 13 136.19 0.3 . 1 . . . . 14 HIS CE1 . 16666 1 161 . 1 1 14 14 HIS N N 15 120.434 0.3 . 1 . . . . 14 HIS N . 16666 1 162 . 1 1 15 15 GLU H H 1 8.369 0.02 . 1 . . . . 15 GLU H . 16666 1 163 . 1 1 15 15 GLU HA H 1 4.175 0.02 . 1 . . . . 15 GLU HA . 16666 1 164 . 1 1 15 15 GLU HB2 H 1 2.132 0.02 . 2 . . . . 15 GLU HB2 . 16666 1 165 . 1 1 15 15 GLU HB3 H 1 2.132 0.02 . 2 . . . . 15 GLU HB3 . 16666 1 166 . 1 1 15 15 GLU HG2 H 1 2.683 0.02 . 2 . . . . 15 GLU HG2 . 16666 1 167 . 1 1 15 15 GLU HG3 H 1 2.683 0.02 . 2 . . . . 15 GLU HG3 . 16666 1 168 . 1 1 15 15 GLU C C 13 174.118 0.3 . 1 . . . . 15 GLU C . 16666 1 169 . 1 1 15 15 GLU CA C 13 55.467 0.3 . 1 . . . . 15 GLU CA . 16666 1 170 . 1 1 15 15 GLU CB C 13 31.489 0.3 . 1 . . . . 15 GLU CB . 16666 1 171 . 1 1 15 15 GLU CG C 13 31.54 0.3 . 1 . . . . 15 GLU CG . 16666 1 172 . 1 1 15 15 GLU N N 15 121.375 0.3 . 1 . . . . 15 GLU N . 16666 1 173 . 1 1 16 16 TYR H H 1 8.15 0.02 . 1 . . . . 16 TYR H . 16666 1 174 . 1 1 16 16 TYR HA H 1 4.119 0.02 . 1 . . . . 16 TYR HA . 16666 1 175 . 1 1 16 16 TYR HB2 H 1 2.838 0.02 . 2 . . . . 16 TYR HB2 . 16666 1 176 . 1 1 16 16 TYR HB3 H 1 2.73 0.02 . 2 . . . . 16 TYR HB3 . 16666 1 177 . 1 1 16 16 TYR HD1 H 1 6.957 0.02 . 3 . . . . 16 TYR HD1 . 16666 1 178 . 1 1 16 16 TYR HD2 H 1 6.957 0.02 . 3 . . . . 16 TYR HD2 . 16666 1 179 . 1 1 16 16 TYR HE1 H 1 6.515 0.02 . 3 . . . . 16 TYR HE1 . 16666 1 180 . 1 1 16 16 TYR HE2 H 1 6.515 0.02 . 3 . . . . 16 TYR HE2 . 16666 1 181 . 1 1 16 16 TYR C C 13 176.2 0.3 . 1 . . . . 16 TYR C . 16666 1 182 . 1 1 16 16 TYR CA C 13 59.41 0.3 . 1 . . . . 16 TYR CA . 16666 1 183 . 1 1 16 16 TYR CB C 13 37.94 0.3 . 1 . . . . 16 TYR CB . 16666 1 184 . 1 1 16 16 TYR CD2 C 13 133.015 0.3 . 3 . . . . 16 TYR CD2 . 16666 1 185 . 1 1 16 16 TYR CE2 C 13 117.641 0.3 . 3 . . . . 16 TYR CE2 . 16666 1 186 . 1 1 16 16 TYR N N 15 121.4 0.3 . 1 . . . . 16 TYR N . 16666 1 187 . 1 1 17 17 LYS H H 1 7.96 0.02 . 1 . . . . 17 LYS H . 16666 1 188 . 1 1 17 17 LYS HA H 1 4.386 0.02 . 1 . . . . 17 LYS HA . 16666 1 189 . 1 1 17 17 LYS HB2 H 1 1.727 0.02 . 2 . . . . 17 LYS HB2 . 16666 1 190 . 1 1 17 17 LYS HB3 H 1 1.727 0.02 . 2 . . . . 17 LYS HB3 . 16666 1 191 . 1 1 17 17 LYS HD2 H 1 1.473 0.02 . 2 . . . . 17 LYS HD2 . 16666 1 192 . 1 1 17 17 LYS HD3 H 1 1.473 0.02 . 2 . . . . 17 LYS HD3 . 16666 1 193 . 1 1 17 17 LYS HE2 H 1 3.263 0.02 . 2 . . . . 17 LYS HE2 . 16666 1 194 . 1 1 17 17 LYS HE3 H 1 3.14 0.02 . 2 . . . . 17 LYS HE3 . 16666 1 195 . 1 1 17 17 LYS HG2 H 1 1.251 0.02 . 2 . . . . 17 LYS HG2 . 16666 1 196 . 1 1 17 17 LYS HG3 H 1 1.325 0.02 . 2 . . . . 17 LYS HG3 . 16666 1 197 . 1 1 17 17 LYS C C 13 175.28 0.3 . 1 . . . . 17 LYS C . 16666 1 198 . 1 1 17 17 LYS CA C 13 54.744 0.3 . 1 . . . . 17 LYS CA . 16666 1 199 . 1 1 17 17 LYS CB C 13 33.495 0.3 . 1 . . . . 17 LYS CB . 16666 1 200 . 1 1 17 17 LYS CD C 13 29.414 0.3 . 1 . . . . 17 LYS CD . 16666 1 201 . 1 1 17 17 LYS CE C 13 43.009 0.3 . 1 . . . . 17 LYS CE . 16666 1 202 . 1 1 17 17 LYS CG C 13 23.979 0.3 . 1 . . . . 17 LYS CG . 16666 1 203 . 1 1 17 17 LYS N N 15 128.295 0.3 . 1 . . . . 17 LYS N . 16666 1 204 . 1 1 18 18 GLY H H 1 7.254 0.02 . 1 . . . . 18 GLY H . 16666 1 205 . 1 1 18 18 GLY HA2 H 1 3.917 0.02 . 2 . . . . 18 GLY HA2 . 16666 1 206 . 1 1 18 18 GLY HA3 H 1 3.917 0.02 . 2 . . . . 18 GLY HA3 . 16666 1 207 . 1 1 18 18 GLY CA C 13 43.911 0.3 . 1 . . . . 18 GLY CA . 16666 1 208 . 1 1 18 18 GLY N N 15 107.644 0.3 . 1 . . . . 18 GLY N . 16666 1 209 . 1 1 20 20 CYS C C 13 176.2 0.3 . 1 . . . . 20 CYS C . 16666 1 210 . 1 1 21 21 ILE H H 1 8.372 0.02 . 1 . . . . 21 ILE H . 16666 1 211 . 1 1 21 21 ILE HA H 1 4.072 0.02 . 1 . . . . 21 ILE HA . 16666 1 212 . 1 1 21 21 ILE HB H 1 1.902 0.02 . 1 . . . . 21 ILE HB . 16666 1 213 . 1 1 21 21 ILE HD11 H 1 0.83 0.02 . 1 . . . . 21 ILE HD1 . 16666 1 214 . 1 1 21 21 ILE HD12 H 1 0.83 0.02 . 1 . . . . 21 ILE HD1 . 16666 1 215 . 1 1 21 21 ILE HD13 H 1 0.83 0.02 . 1 . . . . 21 ILE HD1 . 16666 1 216 . 1 1 21 21 ILE HG12 H 1 1.14 0.02 . 2 . . . . 21 ILE HG12 . 16666 1 217 . 1 1 21 21 ILE HG13 H 1 1.14 0.02 . 2 . . . . 21 ILE HG13 . 16666 1 218 . 1 1 21 21 ILE HG21 H 1 0.94 0.02 . 1 . . . . 21 ILE HG2 . 16666 1 219 . 1 1 21 21 ILE HG22 H 1 0.94 0.02 . 1 . . . . 21 ILE HG2 . 16666 1 220 . 1 1 21 21 ILE HG23 H 1 0.94 0.02 . 1 . . . . 21 ILE HG2 . 16666 1 221 . 1 1 21 21 ILE C C 13 175.97 0.3 . 1 . . . . 21 ILE C . 16666 1 222 . 1 1 21 21 ILE CA C 13 62.349 0.3 . 1 . . . . 21 ILE CA . 16666 1 223 . 1 1 21 21 ILE CB C 13 38.455 0.3 . 1 . . . . 21 ILE CB . 16666 1 224 . 1 1 21 21 ILE CD1 C 13 11.999 0.3 . 1 . . . . 21 ILE CD1 . 16666 1 225 . 1 1 21 21 ILE CG1 C 13 27.211 0.3 . 1 . . . . 21 ILE CG1 . 16666 1 226 . 1 1 21 21 ILE CG2 C 13 17.369 0.3 . 1 . . . . 21 ILE CG2 . 16666 1 227 . 1 1 21 21 ILE N N 15 111.5 0.3 . 1 . . . . 21 ILE N . 16666 1 228 . 1 1 22 22 GLN H H 1 8.117 0.02 . 1 . . . . 22 GLN H . 16666 1 229 . 1 1 22 22 GLN HA H 1 4.687 0.02 . 1 . . . . 22 GLN HA . 16666 1 230 . 1 1 22 22 GLN HB2 H 1 2.076 0.02 . 2 . . . . 22 GLN HB2 . 16666 1 231 . 1 1 22 22 GLN HB3 H 1 2.007 0.02 . 2 . . . . 22 GLN HB3 . 16666 1 232 . 1 1 22 22 GLN HE21 H 1 7.59 0.02 . 2 . . . . 22 GLN HE21 . 16666 1 233 . 1 1 22 22 GLN HE22 H 1 6.89 0.02 . 2 . . . . 22 GLN HE22 . 16666 1 234 . 1 1 22 22 GLN HG2 H 1 2.329 0.02 . 2 . . . . 22 GLN HG2 . 16666 1 235 . 1 1 22 22 GLN HG3 H 1 2.172 0.02 . 2 . . . . 22 GLN HG3 . 16666 1 236 . 1 1 22 22 GLN C C 13 175.74 0.3 . 1 . . . . 22 GLN C . 16666 1 237 . 1 1 22 22 GLN CA C 13 53.849 0.3 . 1 . . . . 22 GLN CA . 16666 1 238 . 1 1 22 22 GLN CB C 13 29.97 0.3 . 1 . . . . 22 GLN CB . 16666 1 239 . 1 1 22 22 GLN CG C 13 34.335 0.3 . 1 . . . . 22 GLN CG . 16666 1 240 . 1 1 22 22 GLN N N 15 117.946 0.3 . 1 . . . . 22 GLN N . 16666 1 241 . 1 1 22 22 GLN NE2 N 15 111.602 0.3 . 1 . . . . 22 GLN NE2 . 16666 1 242 . 1 1 23 23 ASP H H 1 8.92 0.02 . 1 . . . . 23 ASP H . 16666 1 243 . 1 1 23 23 ASP HA H 1 4.368 0.02 . 1 . . . . 23 ASP HA . 16666 1 244 . 1 1 23 23 ASP HB2 H 1 2.898 0.02 . 2 . . . . 23 ASP HB2 . 16666 1 245 . 1 1 23 23 ASP HB3 H 1 2.682 0.02 . 2 . . . . 23 ASP HB3 . 16666 1 246 . 1 1 23 23 ASP C C 13 178.46 0.3 . 1 . . . . 23 ASP C . 16666 1 247 . 1 1 23 23 ASP CA C 13 57.897 0.3 . 1 . . . . 23 ASP CA . 16666 1 248 . 1 1 23 23 ASP CB C 13 40.497 0.3 . 1 . . . . 23 ASP CB . 16666 1 249 . 1 1 23 23 ASP N N 15 125.331 0.3 . 1 . . . . 23 ASP N . 16666 1 250 . 1 1 24 24 MET H H 1 8.909 0.02 . 1 . . . . 24 MET H . 16666 1 251 . 1 1 24 24 MET HA H 1 4.306 0.02 . 1 . . . . 24 MET HA . 16666 1 252 . 1 1 24 24 MET HB2 H 1 2.118 0.02 . 2 . . . . 24 MET HB2 . 16666 1 253 . 1 1 24 24 MET HB3 H 1 2.657 0.02 . 2 . . . . 24 MET HB3 . 16666 1 254 . 1 1 24 24 MET HE1 H 1 1.915 0.02 . 1 . . . . 24 MET HE . 16666 1 255 . 1 1 24 24 MET HE2 H 1 1.915 0.02 . 1 . . . . 24 MET HE . 16666 1 256 . 1 1 24 24 MET HE3 H 1 1.915 0.02 . 1 . . . . 24 MET HE . 16666 1 257 . 1 1 24 24 MET HG2 H 1 2.326 0.02 . 2 . . . . 24 MET HG2 . 16666 1 258 . 1 1 24 24 MET HG3 H 1 2.326 0.02 . 2 . . . . 24 MET HG3 . 16666 1 259 . 1 1 24 24 MET C C 13 177.92 0.3 . 1 . . . . 24 MET C . 16666 1 260 . 1 1 24 24 MET CA C 13 58.483 0.3 . 1 . . . . 24 MET CA . 16666 1 261 . 1 1 24 24 MET CB C 13 31.329 0.3 . 1 . . . . 24 MET CB . 16666 1 262 . 1 1 24 24 MET CE C 13 16.594 0.3 . 1 . . . . 24 MET CE . 16666 1 263 . 1 1 24 24 MET CG C 13 34.273 0.3 . 1 . . . . 24 MET CG . 16666 1 264 . 1 1 24 24 MET N N 15 116.279 0.3 . 1 . . . . 24 MET N . 16666 1 265 . 1 1 25 25 ASP H H 1 7.599 0.02 . 1 . . . . 25 ASP H . 16666 1 266 . 1 1 25 25 ASP HA H 1 4.582 0.02 . 1 . . . . 25 ASP HA . 16666 1 267 . 1 1 25 25 ASP HB2 H 1 3.128 0.02 . 2 . . . . 25 ASP HB2 . 16666 1 268 . 1 1 25 25 ASP HB3 H 1 2.974 0.02 . 2 . . . . 25 ASP HB3 . 16666 1 269 . 1 1 25 25 ASP C C 13 178.37 0.3 . 1 . . . . 25 ASP C . 16666 1 270 . 1 1 25 25 ASP CA C 13 56.536 0.3 . 1 . . . . 25 ASP CA . 16666 1 271 . 1 1 25 25 ASP CB C 13 40.302 0.3 . 1 . . . . 25 ASP CB . 16666 1 272 . 1 1 25 25 ASP N N 15 119.522 0.3 . 1 . . . . 25 ASP N . 16666 1 273 . 1 1 26 26 CYS H H 1 7.014 0.02 . 1 . . . . 26 CYS H . 16666 1 274 . 1 1 26 26 CYS HA H 1 4.12 0.02 . 1 . . . . 26 CYS HA . 16666 1 275 . 1 1 26 26 CYS HB2 H 1 2.531 0.02 . 2 . . . . 26 CYS HB2 . 16666 1 276 . 1 1 26 26 CYS HB3 H 1 2.423 0.02 . 2 . . . . 26 CYS HB3 . 16666 1 277 . 1 1 26 26 CYS CA C 13 56.702 0.3 . 1 . . . . 26 CYS CA . 16666 1 278 . 1 1 26 26 CYS CB C 13 35.436 0.3 . 1 . . . . 26 CYS CB . 16666 1 279 . 1 1 26 26 CYS N N 15 119.9 0.3 . 1 . . . . 26 CYS N . 16666 1 280 . 1 1 27 27 ASN H H 1 8.214 0.02 . 1 . . . . 27 ASN H . 16666 1 281 . 1 1 27 27 ASN HA H 1 3.792 0.02 . 1 . . . . 27 ASN HA . 16666 1 282 . 1 1 27 27 ASN HB2 H 1 2.976 0.02 . 2 . . . . 27 ASN HB2 . 16666 1 283 . 1 1 27 27 ASN HB3 H 1 2.85 0.02 . 2 . . . . 27 ASN HB3 . 16666 1 284 . 1 1 27 27 ASN HD21 H 1 7.6 0.02 . 2 . . . . 27 ASN HD21 . 16666 1 285 . 1 1 27 27 ASN HD22 H 1 7.176 0.02 . 2 . . . . 27 ASN HD22 . 16666 1 286 . 1 1 27 27 ASN C C 13 175.87 0.3 . 1 . . . . 27 ASN C . 16666 1 287 . 1 1 27 27 ASN CA C 13 57.913 0.3 . 1 . . . . 27 ASN CA . 16666 1 288 . 1 1 27 27 ASN CB C 13 39.953 0.3 . 1 . . . . 27 ASN CB . 16666 1 289 . 1 1 27 27 ASN ND2 N 15 113.738 0.3 . 1 . . . . 27 ASN ND2 . 16666 1 290 . 1 1 28 28 ALA H H 1 7.852 0.02 . 1 . . . . 28 ALA H . 16666 1 291 . 1 1 28 28 ALA HA H 1 4.085 0.02 . 1 . . . . 28 ALA HA . 16666 1 292 . 1 1 28 28 ALA HB1 H 1 1.545 0.02 . 1 . . . . 28 ALA HB . 16666 1 293 . 1 1 28 28 ALA HB2 H 1 1.545 0.02 . 1 . . . . 28 ALA HB . 16666 1 294 . 1 1 28 28 ALA HB3 H 1 1.545 0.02 . 1 . . . . 28 ALA HB . 16666 1 295 . 1 1 28 28 ALA C C 13 179.95 0.3 . 1 . . . . 28 ALA C . 16666 1 296 . 1 1 28 28 ALA CA C 13 54.578 0.3 . 1 . . . . 28 ALA CA . 16666 1 297 . 1 1 28 28 ALA CB C 13 18.017 0.3 . 1 . . . . 28 ALA CB . 16666 1 298 . 1 1 28 28 ALA N N 15 117.061 0.3 . 1 . . . . 28 ALA N . 16666 1 299 . 1 1 29 29 ALA H H 1 7.486 0.02 . 1 . . . . 29 ALA H . 16666 1 300 . 1 1 29 29 ALA HA H 1 4.185 0.02 . 1 . . . . 29 ALA HA . 16666 1 301 . 1 1 29 29 ALA HB1 H 1 1.723 0.02 . 1 . . . . 29 ALA HB . 16666 1 302 . 1 1 29 29 ALA HB2 H 1 1.723 0.02 . 1 . . . . 29 ALA HB . 16666 1 303 . 1 1 29 29 ALA HB3 H 1 1.723 0.02 . 1 . . . . 29 ALA HB . 16666 1 304 . 1 1 29 29 ALA C C 13 180.58 0.3 . 1 . . . . 29 ALA C . 16666 1 305 . 1 1 29 29 ALA CA C 13 54.399 0.3 . 1 . . . . 29 ALA CA . 16666 1 306 . 1 1 29 29 ALA CB C 13 18.384 0.3 . 1 . . . . 29 ALA CB . 16666 1 307 . 1 1 29 29 ALA N N 15 119.548 0.3 . 1 . . . . 29 ALA N . 16666 1 308 . 1 1 30 30 CYS H H 1 8.568 0.02 . 1 . . . . 30 CYS H . 16666 1 309 . 1 1 30 30 CYS HA H 1 4.43 0.02 . 1 . . . . 30 CYS HA . 16666 1 310 . 1 1 30 30 CYS HB2 H 1 2.496 0.02 . 2 . . . . 30 CYS HB2 . 16666 1 311 . 1 1 30 30 CYS HB3 H 1 2.791 0.02 . 2 . . . . 30 CYS HB3 . 16666 1 312 . 1 1 30 30 CYS C C 13 176.2 0.3 . 1 . . . . 30 CYS C . 16666 1 313 . 1 1 30 30 CYS CA C 13 59.957 0.3 . 1 . . . . 30 CYS CA . 16666 1 314 . 1 1 30 30 CYS CB C 13 38.415 0.3 . 1 . . . . 30 CYS CB . 16666 1 315 . 1 1 30 30 CYS N N 15 118.405 0.3 . 1 . . . . 30 CYS N . 16666 1 316 . 1 1 31 31 VAL H H 1 7.862 0.02 . 1 . . . . 31 VAL H . 16666 1 317 . 1 1 31 31 VAL HA H 1 4.077 0.02 . 1 . . . . 31 VAL HA . 16666 1 318 . 1 1 31 31 VAL HB H 1 2.206 0.02 . 1 . . . . 31 VAL HB . 16666 1 319 . 1 1 31 31 VAL HG11 H 1 0.981 0.02 . 2 . . . . 31 VAL HG1 . 16666 1 320 . 1 1 31 31 VAL HG12 H 1 0.981 0.02 . 2 . . . . 31 VAL HG1 . 16666 1 321 . 1 1 31 31 VAL HG13 H 1 0.981 0.02 . 2 . . . . 31 VAL HG1 . 16666 1 322 . 1 1 31 31 VAL HG21 H 1 0.908 0.02 . 2 . . . . 31 VAL HG2 . 16666 1 323 . 1 1 31 31 VAL HG22 H 1 0.908 0.02 . 2 . . . . 31 VAL HG2 . 16666 1 324 . 1 1 31 31 VAL HG23 H 1 0.908 0.02 . 2 . . . . 31 VAL HG2 . 16666 1 325 . 1 1 31 31 VAL C C 13 177.61 0.3 . 1 . . . . 31 VAL C . 16666 1 326 . 1 1 31 31 VAL CA C 13 64.712 0.3 . 1 . . . . 31 VAL CA . 16666 1 327 . 1 1 31 31 VAL CB C 13 30.886 0.3 . 1 . . . . 31 VAL CB . 16666 1 328 . 1 1 31 31 VAL CG1 C 13 20.099 0.3 . 2 . . . . 31 VAL CG1 . 16666 1 329 . 1 1 31 31 VAL N N 15 113.993 0.3 . 1 . . . . 31 VAL N . 16666 1 330 . 1 1 32 32 LYS H H 1 7.122 0.02 . 1 . . . . 32 LYS H . 16666 1 331 . 1 1 32 32 LYS HA H 1 4.191 0.02 . 1 . . . . 32 LYS HA . 16666 1 332 . 1 1 32 32 LYS HB2 H 1 1.847 0.02 . 2 . . . . 32 LYS HB2 . 16666 1 333 . 1 1 32 32 LYS HB3 H 1 1.96 0.02 . 2 . . . . 32 LYS HB3 . 16666 1 334 . 1 1 32 32 LYS HD2 H 1 1.65 0.02 . 2 . . . . 32 LYS HD2 . 16666 1 335 . 1 1 32 32 LYS HD3 H 1 1.729 0.02 . 2 . . . . 32 LYS HD3 . 16666 1 336 . 1 1 32 32 LYS HE2 H 1 3.21 0.02 . 2 . . . . 32 LYS HE2 . 16666 1 337 . 1 1 32 32 LYS HE3 H 1 3.21 0.02 . 2 . . . . 32 LYS HE3 . 16666 1 338 . 1 1 32 32 LYS HG2 H 1 1.389 0.02 . 2 . . . . 32 LYS HG2 . 16666 1 339 . 1 1 32 32 LYS HG3 H 1 1.389 0.02 . 2 . . . . 32 LYS HG3 . 16666 1 340 . 1 1 32 32 LYS C C 13 177.4 0.3 . 1 . . . . 32 LYS C . 16666 1 341 . 1 1 32 32 LYS CA C 13 57.239 0.3 . 1 . . . . 32 LYS CA . 16666 1 342 . 1 1 32 32 LYS CB C 13 32.495 0.3 . 1 . . . . 32 LYS CB . 16666 1 343 . 1 1 32 32 LYS CD C 13 26.741 0.3 . 1 . . . . 32 LYS CD . 16666 1 344 . 1 1 32 32 LYS CE C 13 43.116 0.3 . 1 . . . . 32 LYS CE . 16666 1 345 . 1 1 32 32 LYS CG C 13 24.306 0.3 . 1 . . . . 32 LYS CG . 16666 1 346 . 1 1 32 32 LYS N N 15 117.375 0.3 . 1 . . . . 32 LYS N . 16666 1 347 . 1 1 33 33 GLU H H 1 8.024 0.02 . 1 . . . . 33 GLU H . 16666 1 348 . 1 1 33 33 GLU HA H 1 4.031 0.02 . 1 . . . . 33 GLU HA . 16666 1 349 . 1 1 33 33 GLU HB2 H 1 2.105 0.02 . 2 . . . . 33 GLU HB2 . 16666 1 350 . 1 1 33 33 GLU HB3 H 1 1.93 0.02 . 2 . . . . 33 GLU HB3 . 16666 1 351 . 1 1 33 33 GLU HG2 H 1 2.427 0.02 . 2 . . . . 33 GLU HG2 . 16666 1 352 . 1 1 33 33 GLU HG3 H 1 2.33 0.02 . 2 . . . . 33 GLU HG3 . 16666 1 353 . 1 1 33 33 GLU C C 13 176.94 0.3 . 1 . . . . 33 GLU C . 16666 1 354 . 1 1 33 33 GLU CA C 13 58.682 0.3 . 1 . . . . 33 GLU CA . 16666 1 355 . 1 1 33 33 GLU CB C 13 30.375 0.3 . 1 . . . . 33 GLU CB . 16666 1 356 . 1 1 33 33 GLU CG C 13 35.908 0.3 . 1 . . . . 33 GLU CG . 16666 1 357 . 1 1 33 33 GLU N N 15 122.251 0.3 . 1 . . . . 33 GLU N . 16666 1 358 . 1 1 34 34 SER H H 1 7.486 0.02 . 1 . . . . 34 SER H . 16666 1 359 . 1 1 34 34 SER HA H 1 4.423 0.02 . 1 . . . . 34 SER HA . 16666 1 360 . 1 1 34 34 SER HB2 H 1 3.763 0.02 . 2 . . . . 34 SER HB2 . 16666 1 361 . 1 1 34 34 SER HB3 H 1 3.975 0.02 . 2 . . . . 34 SER HB3 . 16666 1 362 . 1 1 34 34 SER C C 13 171.86 0.3 . 1 . . . . 34 SER C . 16666 1 363 . 1 1 34 34 SER CA C 13 57.018 0.3 . 1 . . . . 34 SER CA . 16666 1 364 . 1 1 34 34 SER CB C 13 63.237 0.3 . 1 . . . . 34 SER CB . 16666 1 365 . 1 1 34 34 SER N N 15 109.114 0.3 . 1 . . . . 34 SER N . 16666 1 366 . 1 1 35 35 GLU H H 1 8.803 0.02 . 1 . . . . 35 GLU H . 16666 1 367 . 1 1 35 35 GLU HA H 1 4.483 0.02 . 1 . . . . 35 GLU HA . 16666 1 368 . 1 1 35 35 GLU HB2 H 1 2.16 0.02 . 2 . . . . 35 GLU HB2 . 16666 1 369 . 1 1 35 35 GLU HB3 H 1 2.001 0.02 . 2 . . . . 35 GLU HB3 . 16666 1 370 . 1 1 35 35 GLU HG2 H 1 2.467 0.02 . 2 . . . . 35 GLU HG2 . 16666 1 371 . 1 1 35 35 GLU HG3 H 1 2.467 0.02 . 2 . . . . 35 GLU HG3 . 16666 1 372 . 1 1 35 35 GLU C C 13 176.2 0.3 . 1 . . . . 35 GLU C . 16666 1 373 . 1 1 35 35 GLU CA C 13 57.216 0.3 . 1 . . . . 35 GLU CA . 16666 1 374 . 1 1 35 35 GLU CB C 13 27.86 0.3 . 1 . . . . 35 GLU CB . 16666 1 375 . 1 1 35 35 GLU CG C 13 33.989 0.3 . 1 . . . . 35 GLU CG . 16666 1 376 . 1 1 35 35 GLU N N 15 126.255 0.3 . 1 . . . . 35 GLU N . 16666 1 377 . 1 1 36 36 SER H H 1 8.079 0.02 . 1 . . . . 36 SER H . 16666 1 378 . 1 1 36 36 SER HA H 1 4.27 0.02 . 1 . . . . 36 SER HA . 16666 1 379 . 1 1 36 36 SER HB2 H 1 3.768 0.02 . 2 . . . . 36 SER HB2 . 16666 1 380 . 1 1 36 36 SER HB3 H 1 3.624 0.02 . 2 . . . . 36 SER HB3 . 16666 1 381 . 1 1 36 36 SER C C 13 174.78 0.3 . 1 . . . . 36 SER C . 16666 1 382 . 1 1 36 36 SER CA C 13 58.956 0.3 . 1 . . . . 36 SER CA . 16666 1 383 . 1 1 36 36 SER CB C 13 63.253 0.3 . 1 . . . . 36 SER CB . 16666 1 384 . 1 1 36 36 SER N N 15 112.298 0.3 . 1 . . . . 36 SER N . 16666 1 385 . 1 1 37 37 TYR H H 1 7.486 0.02 . 1 . . . . 37 TYR H . 16666 1 386 . 1 1 37 37 TYR HA H 1 5.325 0.02 . 1 . . . . 37 TYR HA . 16666 1 387 . 1 1 37 37 TYR HB2 H 1 3.167 0.02 . 2 . . . . 37 TYR HB2 . 16666 1 388 . 1 1 37 37 TYR HB3 H 1 3.298 0.02 . 2 . . . . 37 TYR HB3 . 16666 1 389 . 1 1 37 37 TYR HD1 H 1 7.318 0.02 . 3 . . . . 37 TYR HD1 . 16666 1 390 . 1 1 37 37 TYR HD2 H 1 7.318 0.02 . 3 . . . . 37 TYR HD2 . 16666 1 391 . 1 1 37 37 TYR HE1 H 1 6.658 0.02 . 3 . . . . 37 TYR HE1 . 16666 1 392 . 1 1 37 37 TYR HE2 H 1 6.658 0.02 . 3 . . . . 37 TYR HE2 . 16666 1 393 . 1 1 37 37 TYR C C 13 176.45 0.3 . 1 . . . . 37 TYR C . 16666 1 394 . 1 1 37 37 TYR CA C 13 55.032 0.3 . 1 . . . . 37 TYR CA . 16666 1 395 . 1 1 37 37 TYR CB C 13 36.395 0.3 . 1 . . . . 37 TYR CB . 16666 1 396 . 1 1 37 37 TYR CD2 C 13 132.476 0.3 . 3 . . . . 37 TYR CD2 . 16666 1 397 . 1 1 37 37 TYR CE2 C 13 117.891 0.3 . 3 . . . . 37 TYR CE2 . 16666 1 398 . 1 1 37 37 TYR N N 15 118.927 0.3 . 1 . . . . 37 TYR N . 16666 1 399 . 1 1 38 38 THR H H 1 8.978 0.02 . 1 . . . . 38 THR H . 16666 1 400 . 1 1 38 38 THR HA H 1 4.52 0.02 . 1 . . . . 38 THR HA . 16666 1 401 . 1 1 38 38 THR HB H 1 4.118 0.02 . 1 . . . . 38 THR HB . 16666 1 402 . 1 1 38 38 THR HG21 H 1 1.254 0.02 . 1 . . . . 38 THR HG2 . 16666 1 403 . 1 1 38 38 THR HG22 H 1 1.254 0.02 . 1 . . . . 38 THR HG2 . 16666 1 404 . 1 1 38 38 THR HG23 H 1 1.254 0.02 . 1 . . . . 38 THR HG2 . 16666 1 405 . 1 1 38 38 THR C C 13 174.79 0.3 . 1 . . . . 38 THR C . 16666 1 406 . 1 1 38 38 THR CA C 13 60.293 0.3 . 1 . . . . 38 THR CA . 16666 1 407 . 1 1 38 38 THR CB C 13 69.45 0.3 . 1 . . . . 38 THR CB . 16666 1 408 . 1 1 38 38 THR CG2 C 13 21.267 0.3 . 1 . . . . 38 THR CG2 . 16666 1 409 . 1 1 38 38 THR N N 15 109.308 0.3 . 1 . . . . 38 THR N . 16666 1 410 . 1 1 39 39 GLY H H 1 7.569 0.02 . 1 . . . . 39 GLY H . 16666 1 411 . 1 1 39 39 GLY HA2 H 1 4.182 0.02 . 2 . . . . 39 GLY HA2 . 16666 1 412 . 1 1 39 39 GLY HA3 H 1 3.896 0.02 . 2 . . . . 39 GLY HA3 . 16666 1 413 . 1 1 39 39 GLY C C 13 171.51 0.3 . 1 . . . . 39 GLY C . 16666 1 414 . 1 1 39 39 GLY CA C 13 44.854 0.3 . 1 . . . . 39 GLY CA . 16666 1 415 . 1 1 39 39 GLY N N 15 109.173 0.3 . 1 . . . . 39 GLY N . 16666 1 416 . 1 1 40 40 GLY H H 1 8.214 0.02 . 1 . . . . 40 GLY H . 16666 1 417 . 1 1 40 40 GLY HA2 H 1 4.896 0.02 . 2 . . . . 40 GLY HA2 . 16666 1 418 . 1 1 40 40 GLY HA3 H 1 4.229 0.02 . 2 . . . . 40 GLY HA3 . 16666 1 419 . 1 1 40 40 GLY C C 13 170.22 0.3 . 1 . . . . 40 GLY C . 16666 1 420 . 1 1 40 40 GLY CA C 13 46.719 0.3 . 1 . . . . 40 GLY CA . 16666 1 421 . 1 1 40 40 GLY N N 15 107.805 0.3 . 1 . . . . 40 GLY N . 16666 1 422 . 1 1 41 41 PHE H H 1 9.116 0.02 . 1 . . . . 41 PHE H . 16666 1 423 . 1 1 41 41 PHE HA H 1 4.63 0.02 . 1 . . . . 41 PHE HA . 16666 1 424 . 1 1 41 41 PHE HB2 H 1 3.112 0.02 . 2 . . . . 41 PHE HB2 . 16666 1 425 . 1 1 41 41 PHE HB3 H 1 3.134 0.02 . 2 . . . . 41 PHE HB3 . 16666 1 426 . 1 1 41 41 PHE HD1 H 1 7.052 0.02 . 3 . . . . 41 PHE HD1 . 16666 1 427 . 1 1 41 41 PHE HD2 H 1 7.052 0.02 . 3 . . . . 41 PHE HD2 . 16666 1 428 . 1 1 41 41 PHE C C 13 172.01 0.3 . 1 . . . . 41 PHE C . 16666 1 429 . 1 1 41 41 PHE CA C 13 55.583 0.3 . 1 . . . . 41 PHE CA . 16666 1 430 . 1 1 41 41 PHE CB C 13 40.748 0.3 . 1 . . . . 41 PHE CB . 16666 1 431 . 1 1 41 41 PHE CD2 C 13 132.458 0.3 . 3 . . . . 41 PHE CD2 . 16666 1 432 . 1 1 41 41 PHE N N 15 116.362 0.3 . 1 . . . . 41 PHE N . 16666 1 433 . 1 1 42 42 CYS H H 1 8.882 0.02 . 1 . . . . 42 CYS H . 16666 1 434 . 1 1 42 42 CYS HA H 1 5.168 0.02 . 1 . . . . 42 CYS HA . 16666 1 435 . 1 1 42 42 CYS HB2 H 1 2.977 0.02 . 2 . . . . 42 CYS HB2 . 16666 1 436 . 1 1 42 42 CYS HB3 H 1 2.62 0.02 . 2 . . . . 42 CYS HB3 . 16666 1 437 . 1 1 42 42 CYS CA C 13 52.688 0.3 . 1 . . . . 42 CYS CA . 16666 1 438 . 1 1 42 42 CYS CB C 13 38.758 0.3 . 1 . . . . 42 CYS CB . 16666 1 439 . 1 1 42 42 CYS N N 15 118.9 0.3 . 1 . . . . 42 CYS N . 16666 1 440 . 1 1 43 43 ASN H H 1 9.577 0.02 . 1 . . . . 43 ASN H . 16666 1 441 . 1 1 43 43 ASN HA H 1 5.052 0.02 . 1 . . . . 43 ASN HA . 16666 1 442 . 1 1 43 43 ASN HB2 H 1 2.55 0.02 . 2 . . . . 43 ASN HB2 . 16666 1 443 . 1 1 43 43 ASN HB3 H 1 2.235 0.02 . 2 . . . . 43 ASN HB3 . 16666 1 444 . 1 1 43 43 ASN HD21 H 1 6.808 0.02 . 2 . . . . 43 ASN HD21 . 16666 1 445 . 1 1 43 43 ASN HD22 H 1 6.417 0.02 . 2 . . . . 43 ASN HD22 . 16666 1 446 . 1 1 43 43 ASN C C 13 173.84 0.3 . 1 . . . . 43 ASN C . 16666 1 447 . 1 1 43 43 ASN CA C 13 52.203 0.3 . 1 . . . . 43 ASN CA . 16666 1 448 . 1 1 43 43 ASN CB C 13 43.097 0.3 . 1 . . . . 43 ASN CB . 16666 1 449 . 1 1 43 43 ASN N N 15 124.567 0.3 . 1 . . . . 43 ASN N . 16666 1 450 . 1 1 43 43 ASN ND2 N 15 111.629 0.3 . 1 . . . . 43 ASN ND2 . 16666 1 451 . 1 1 44 44 GLY H H 1 8.455 0.02 . 1 . . . . 44 GLY H . 16666 1 452 . 1 1 44 44 GLY HA2 H 1 3.761 0.02 . 2 . . . . 44 GLY HA2 . 16666 1 453 . 1 1 44 44 GLY HA3 H 1 4.658 0.02 . 2 . . . . 44 GLY HA3 . 16666 1 454 . 1 1 44 44 GLY C C 13 172.46 0.3 . 1 . . . . 44 GLY C . 16666 1 455 . 1 1 44 44 GLY CA C 13 43.629 0.3 . 1 . . . . 44 GLY CA . 16666 1 456 . 1 1 44 44 GLY N N 15 111.814 0.3 . 1 . . . . 44 GLY N . 16666 1 457 . 1 1 45 45 ARG H H 1 8.489 0.02 . 1 . . . . 45 ARG H . 16666 1 458 . 1 1 45 45 ARG HA H 1 4.812 0.02 . 1 . . . . 45 ARG HA . 16666 1 459 . 1 1 45 45 ARG HB2 H 1 1.873 0.02 . 2 . . . . 45 ARG HB2 . 16666 1 460 . 1 1 45 45 ARG HB3 H 1 1.873 0.02 . 2 . . . . 45 ARG HB3 . 16666 1 461 . 1 1 45 45 ARG HD2 H 1 3.25 0.02 . 2 . . . . 45 ARG HD2 . 16666 1 462 . 1 1 45 45 ARG HD3 H 1 3.25 0.02 . 2 . . . . 45 ARG HD3 . 16666 1 463 . 1 1 45 45 ARG HG2 H 1 1.728 0.02 . 2 . . . . 45 ARG HG2 . 16666 1 464 . 1 1 45 45 ARG HG3 H 1 1.728 0.02 . 2 . . . . 45 ARG HG3 . 16666 1 465 . 1 1 45 45 ARG CA C 13 52.567 0.3 . 1 . . . . 45 ARG CA . 16666 1 466 . 1 1 45 45 ARG CB C 13 30.46 0.3 . 1 . . . . 45 ARG CB . 16666 1 467 . 1 1 45 45 ARG CD C 13 44.043 0.3 . 1 . . . . 45 ARG CD . 16666 1 468 . 1 1 45 45 ARG CG C 13 26.436 0.3 . 1 . . . . 45 ARG CG . 16666 1 469 . 1 1 45 45 ARG N N 15 120.702 0.3 . 1 . . . . 45 ARG N . 16666 1 470 . 1 1 46 46 PRO HA H 1 4.37 0.02 . 1 . . . . 46 PRO HA . 16666 1 471 . 1 1 46 46 PRO HB2 H 1 2.318 0.02 . 2 . . . . 46 PRO HB2 . 16666 1 472 . 1 1 46 46 PRO HB3 H 1 1.88 0.02 . 2 . . . . 46 PRO HB3 . 16666 1 473 . 1 1 46 46 PRO HD2 H 1 3.87 0.02 . 2 . . . . 46 PRO HD2 . 16666 1 474 . 1 1 46 46 PRO HD3 H 1 3.73 0.02 . 2 . . . . 46 PRO HD3 . 16666 1 475 . 1 1 46 46 PRO HG2 H 1 2.16 0.02 . 2 . . . . 46 PRO HG2 . 16666 1 476 . 1 1 46 46 PRO HG3 H 1 1.998 0.02 . 2 . . . . 46 PRO HG3 . 16666 1 477 . 1 1 46 46 PRO CA C 13 61.6 0.3 . 1 . . . . 46 PRO CA . 16666 1 478 . 1 1 46 46 PRO CB C 13 30.569 0.3 . 1 . . . . 46 PRO CB . 16666 1 479 . 1 1 46 46 PRO CD C 13 50.657 0.3 . 1 . . . . 46 PRO CD . 16666 1 480 . 1 1 46 46 PRO CG C 13 27.279 0.3 . 1 . . . . 46 PRO CG . 16666 1 481 . 1 1 47 47 PRO HA H 1 4.602 0.02 . 1 . . . . 47 PRO HA . 16666 1 482 . 1 1 47 47 PRO HB2 H 1 1.958 0.02 . 2 . . . . 47 PRO HB2 . 16666 1 483 . 1 1 47 47 PRO HB3 H 1 1.958 0.02 . 2 . . . . 47 PRO HB3 . 16666 1 484 . 1 1 47 47 PRO HD2 H 1 3.353 0.02 . 2 . . . . 47 PRO HD2 . 16666 1 485 . 1 1 47 47 PRO HD3 H 1 3.2 0.02 . 2 . . . . 47 PRO HD3 . 16666 1 486 . 1 1 47 47 PRO HG2 H 1 1.64 0.02 . 2 . . . . 47 PRO HG2 . 16666 1 487 . 1 1 47 47 PRO HG3 H 1 0.669 0.02 . 2 . . . . 47 PRO HG3 . 16666 1 488 . 1 1 47 47 PRO C C 13 175.05 0.3 . 1 . . . . 47 PRO C . 16666 1 489 . 1 1 47 47 PRO CA C 13 63.632 0.3 . 1 . . . . 47 PRO CA . 16666 1 490 . 1 1 47 47 PRO CB C 13 32.465 0.3 . 1 . . . . 47 PRO CB . 16666 1 491 . 1 1 47 47 PRO CD C 13 49.416 0.3 . 1 . . . . 47 PRO CD . 16666 1 492 . 1 1 47 47 PRO CG C 13 23.3 0.3 . 1 . . . . 47 PRO CG . 16666 1 493 . 1 1 48 48 PHE H H 1 8.607 0.02 . 1 . . . . 48 PHE H . 16666 1 494 . 1 1 48 48 PHE HA H 1 5.023 0.02 . 1 . . . . 48 PHE HA . 16666 1 495 . 1 1 48 48 PHE HB2 H 1 3.444 0.02 . 2 . . . . 48 PHE HB2 . 16666 1 496 . 1 1 48 48 PHE HB3 H 1 2.936 0.02 . 2 . . . . 48 PHE HB3 . 16666 1 497 . 1 1 48 48 PHE HD1 H 1 7.242 0.02 . 3 . . . . 48 PHE HD1 . 16666 1 498 . 1 1 48 48 PHE HD2 H 1 7.242 0.02 . 3 . . . . 48 PHE HD2 . 16666 1 499 . 1 1 48 48 PHE C C 13 175.28 0.3 . 1 . . . . 48 PHE C . 16666 1 500 . 1 1 48 48 PHE CA C 13 56.139 0.3 . 1 . . . . 48 PHE CA . 16666 1 501 . 1 1 48 48 PHE CB C 13 38.544 0.3 . 1 . . . . 48 PHE CB . 16666 1 502 . 1 1 48 48 PHE CD2 C 13 131.346 0.3 . 3 . . . . 48 PHE CD2 . 16666 1 503 . 1 1 48 48 PHE N N 15 125.157 0.3 . 1 . . . . 48 PHE N . 16666 1 504 . 1 1 49 49 LYS H H 1 7.982 0.02 . 1 . . . . 49 LYS H . 16666 1 505 . 1 1 49 49 LYS HA H 1 4.419 0.02 . 1 . . . . 49 LYS HA . 16666 1 506 . 1 1 49 49 LYS HB2 H 1 1.998 0.02 . 2 . . . . 49 LYS HB2 . 16666 1 507 . 1 1 49 49 LYS HB3 H 1 1.998 0.02 . 2 . . . . 49 LYS HB3 . 16666 1 508 . 1 1 49 49 LYS HD2 H 1 1.88 0.02 . 2 . . . . 49 LYS HD2 . 16666 1 509 . 1 1 49 49 LYS HD3 H 1 1.88 0.02 . 2 . . . . 49 LYS HD3 . 16666 1 510 . 1 1 49 49 LYS HE2 H 1 3.565 0.02 . 2 . . . . 49 LYS HE2 . 16666 1 511 . 1 1 49 49 LYS HE3 H 1 3.565 0.02 . 2 . . . . 49 LYS HE3 . 16666 1 512 . 1 1 49 49 LYS HG2 H 1 1.453 0.02 . 2 . . . . 49 LYS HG2 . 16666 1 513 . 1 1 49 49 LYS HG3 H 1 1.453 0.02 . 2 . . . . 49 LYS HG3 . 16666 1 514 . 1 1 49 49 LYS C C 13 176.44 0.3 . 1 . . . . 49 LYS C . 16666 1 515 . 1 1 49 49 LYS CA C 13 57.17 0.3 . 1 . . . . 49 LYS CA . 16666 1 516 . 1 1 49 49 LYS CB C 13 33.325 0.3 . 1 . . . . 49 LYS CB . 16666 1 517 . 1 1 49 49 LYS CD C 13 27.714 0.3 . 1 . . . . 49 LYS CD . 16666 1 518 . 1 1 49 49 LYS N N 15 120.895 0.3 . 1 . . . . 49 LYS N . 16666 1 519 . 1 1 50 50 GLN H H 1 8.406 0.02 . 1 . . . . 50 GLN H . 16666 1 520 . 1 1 50 50 GLN HA H 1 4.801 0.02 . 1 . . . . 50 GLN HA . 16666 1 521 . 1 1 50 50 GLN HB2 H 1 1.741 0.02 . 2 . . . . 50 GLN HB2 . 16666 1 522 . 1 1 50 50 GLN HB3 H 1 1.741 0.02 . 2 . . . . 50 GLN HB3 . 16666 1 523 . 1 1 50 50 GLN HE21 H 1 7.53 0.02 . 2 . . . . 50 GLN HE21 . 16666 1 524 . 1 1 50 50 GLN HE22 H 1 6.84 0.02 . 2 . . . . 50 GLN HE22 . 16666 1 525 . 1 1 50 50 GLN HG2 H 1 1.928 0.02 . 2 . . . . 50 GLN HG2 . 16666 1 526 . 1 1 50 50 GLN HG3 H 1 1.928 0.02 . 2 . . . . 50 GLN HG3 . 16666 1 527 . 1 1 50 50 GLN C C 13 174.56 0.3 . 1 . . . . 50 GLN C . 16666 1 528 . 1 1 50 50 GLN CA C 13 53.893 0.3 . 1 . . . . 50 GLN CA . 16666 1 529 . 1 1 50 50 GLN CB C 13 33.119 0.3 . 1 . . . . 50 GLN CB . 16666 1 530 . 1 1 50 50 GLN N N 15 119.063 0.3 . 1 . . . . 50 GLN N . 16666 1 531 . 1 1 50 50 GLN NE2 N 15 111.322 0.3 . 1 . . . . 50 GLN NE2 . 16666 1 532 . 1 1 51 51 CYS H H 1 9.216 0.02 . 1 . . . . 51 CYS H . 16666 1 533 . 1 1 51 51 CYS HA H 1 4.712 0.02 . 1 . . . . 51 CYS HA . 16666 1 534 . 1 1 51 51 CYS HB2 H 1 2.352 0.02 . 2 . . . . 51 CYS HB2 . 16666 1 535 . 1 1 51 51 CYS HB3 H 1 2.305 0.02 . 2 . . . . 51 CYS HB3 . 16666 1 536 . 1 1 51 51 CYS C C 13 172.71 0.3 . 1 . . . . 51 CYS C . 16666 1 537 . 1 1 51 51 CYS CA C 13 55.069 0.3 . 1 . . . . 51 CYS CA . 16666 1 538 . 1 1 51 51 CYS CB C 13 35.636 0.3 . 1 . . . . 51 CYS CB . 16666 1 539 . 1 1 51 51 CYS N N 15 121.534 0.3 . 1 . . . . 51 CYS N . 16666 1 540 . 1 1 52 52 PHE H H 1 8.96 0.02 . 1 . . . . 52 PHE H . 16666 1 541 . 1 1 52 52 PHE HA H 1 4.529 0.02 . 1 . . . . 52 PHE HA . 16666 1 542 . 1 1 52 52 PHE HB2 H 1 2.196 0.02 . 2 . . . . 52 PHE HB2 . 16666 1 543 . 1 1 52 52 PHE HB3 H 1 2.196 0.02 . 2 . . . . 52 PHE HB3 . 16666 1 544 . 1 1 52 52 PHE HD1 H 1 6.826 0.02 . 3 . . . . 52 PHE HD1 . 16666 1 545 . 1 1 52 52 PHE HD2 H 1 6.826 0.02 . 3 . . . . 52 PHE HD2 . 16666 1 546 . 1 1 52 52 PHE HE1 H 1 7.355 0.02 . 3 . . . . 52 PHE HE1 . 16666 1 547 . 1 1 52 52 PHE HE2 H 1 7.355 0.02 . 3 . . . . 52 PHE HE2 . 16666 1 548 . 1 1 52 52 PHE HZ H 1 7.007 0.02 . 1 . . . . 52 PHE HZ . 16666 1 549 . 1 1 52 52 PHE C C 13 172.46 0.3 . 1 . . . . 52 PHE C . 16666 1 550 . 1 1 52 52 PHE CA C 13 56.4 0.3 . 1 . . . . 52 PHE CA . 16666 1 551 . 1 1 52 52 PHE CB C 13 41.4 0.3 . 1 . . . . 52 PHE CB . 16666 1 552 . 1 1 52 52 PHE CD2 C 13 130.496 0.3 . 3 . . . . 52 PHE CD2 . 16666 1 553 . 1 1 52 52 PHE CE2 C 13 131.596 0.3 . 3 . . . . 52 PHE CE2 . 16666 1 554 . 1 1 52 52 PHE CZ C 13 129.922 0.3 . 1 . . . . 52 PHE CZ . 16666 1 555 . 1 1 52 52 PHE N N 15 131.266 0.3 . 1 . . . . 52 PHE N . 16666 1 556 . 1 1 53 53 CYS H H 1 8.841 0.02 . 1 . . . . 53 CYS H . 16666 1 557 . 1 1 53 53 CYS HA H 1 5.401 0.02 . 1 . . . . 53 CYS HA . 16666 1 558 . 1 1 53 53 CYS HB2 H 1 1.998 0.02 . 2 . . . . 53 CYS HB2 . 16666 1 559 . 1 1 53 53 CYS HB3 H 1 1.334 0.02 . 2 . . . . 53 CYS HB3 . 16666 1 560 . 1 1 53 53 CYS C C 13 175.28 0.3 . 1 . . . . 53 CYS C . 16666 1 561 . 1 1 53 53 CYS CA C 13 50.648 0.3 . 1 . . . . 53 CYS CA . 16666 1 562 . 1 1 53 53 CYS CB C 13 34.836 0.3 . 1 . . . . 53 CYS CB . 16666 1 563 . 1 1 53 53 CYS N N 15 118.529 0.3 . 1 . . . . 53 CYS N . 16666 1 564 . 1 1 54 54 THR H H 1 8.418 0.02 . 1 . . . . 54 THR H . 16666 1 565 . 1 1 54 54 THR HA H 1 5.206 0.02 . 1 . . . . 54 THR HA . 16666 1 566 . 1 1 54 54 THR HG21 H 1 1.099 0.02 . 1 . . . . 54 THR HG2 . 16666 1 567 . 1 1 54 54 THR HG22 H 1 1.099 0.02 . 1 . . . . 54 THR HG2 . 16666 1 568 . 1 1 54 54 THR HG23 H 1 1.099 0.02 . 1 . . . . 54 THR HG2 . 16666 1 569 . 1 1 54 54 THR C C 13 173.64 0.3 . 1 . . . . 54 THR C . 16666 1 570 . 1 1 54 54 THR CA C 13 59.32 0.3 . 1 . . . . 54 THR CA . 16666 1 571 . 1 1 54 54 THR CB C 13 70.874 0.3 . 1 . . . . 54 THR CB . 16666 1 572 . 1 1 54 54 THR CG2 C 13 21.862 0.3 . 1 . . . . 54 THR CG2 . 16666 1 573 . 1 1 54 54 THR N N 15 112.664 0.3 . 1 . . . . 54 THR N . 16666 1 574 . 1 1 55 55 LYS H H 1 8.413 0.02 . 1 . . . . 55 LYS H . 16666 1 575 . 1 1 55 55 LYS HA H 1 5.17 0.02 . 1 . . . . 55 LYS HA . 16666 1 576 . 1 1 55 55 LYS HB2 H 1 2.243 0.02 . 2 . . . . 55 LYS HB2 . 16666 1 577 . 1 1 55 55 LYS HB3 H 1 1.998 0.02 . 2 . . . . 55 LYS HB3 . 16666 1 578 . 1 1 55 55 LYS HD2 H 1 1.318 0.02 . 2 . . . . 55 LYS HD2 . 16666 1 579 . 1 1 55 55 LYS HD3 H 1 1.318 0.02 . 2 . . . . 55 LYS HD3 . 16666 1 580 . 1 1 55 55 LYS HE2 H 1 2.857 0.02 . 2 . . . . 55 LYS HE2 . 16666 1 581 . 1 1 55 55 LYS HE3 H 1 2.857 0.02 . 2 . . . . 55 LYS HE3 . 16666 1 582 . 1 1 55 55 LYS HG2 H 1 1.223 0.02 . 2 . . . . 55 LYS HG2 . 16666 1 583 . 1 1 55 55 LYS HG3 H 1 1.223 0.02 . 2 . . . . 55 LYS HG3 . 16666 1 584 . 1 1 55 55 LYS CA C 13 53.482 0.3 . 1 . . . . 55 LYS CA . 16666 1 585 . 1 1 55 55 LYS CB C 13 33.595 0.3 . 1 . . . . 55 LYS CB . 16666 1 586 . 1 1 55 55 LYS CD C 13 26.798 0.3 . 1 . . . . 55 LYS CD . 16666 1 587 . 1 1 55 55 LYS CE C 13 41.861 0.3 . 1 . . . . 55 LYS CE . 16666 1 588 . 1 1 55 55 LYS CG C 13 22.082 0.3 . 1 . . . . 55 LYS CG . 16666 1 589 . 1 1 55 55 LYS N N 15 117.292 0.3 . 1 . . . . 55 LYS N . 16666 1 590 . 1 1 56 56 PRO HA H 1 4.7 0.02 . 1 . . . . 56 PRO HA . 16666 1 591 . 1 1 56 56 PRO HB2 H 1 2.294 0.02 . 2 . . . . 56 PRO HB2 . 16666 1 592 . 1 1 56 56 PRO HB3 H 1 1.889 0.02 . 2 . . . . 56 PRO HB3 . 16666 1 593 . 1 1 56 56 PRO HD2 H 1 3.836 0.02 . 2 . . . . 56 PRO HD2 . 16666 1 594 . 1 1 56 56 PRO HD3 H 1 3.718 0.02 . 2 . . . . 56 PRO HD3 . 16666 1 595 . 1 1 56 56 PRO HG2 H 1 2.171 0.02 . 2 . . . . 56 PRO HG2 . 16666 1 596 . 1 1 56 56 PRO HG3 H 1 2 0.02 . 2 . . . . 56 PRO HG3 . 16666 1 597 . 1 1 56 56 PRO C C 13 177.4 0.3 . 1 . . . . 56 PRO C . 16666 1 598 . 1 1 56 56 PRO CA C 13 62.748 0.3 . 1 . . . . 56 PRO CA . 16666 1 599 . 1 1 56 56 PRO CB C 13 31.885 0.3 . 1 . . . . 56 PRO CB . 16666 1 600 . 1 1 56 56 PRO CD C 13 50.616 0.3 . 1 . . . . 56 PRO CD . 16666 1 601 . 1 1 56 56 PRO CG C 13 27.7 0.3 . 1 . . . . 56 PRO CG . 16666 1 602 . 1 1 57 57 CYS H H 1 8.762 0.02 . 1 . . . . 57 CYS H . 16666 1 603 . 1 1 57 57 CYS HA H 1 4.579 0.02 . 1 . . . . 57 CYS HA . 16666 1 604 . 1 1 57 57 CYS HB2 H 1 3.209 0.02 . 2 . . . . 57 CYS HB2 . 16666 1 605 . 1 1 57 57 CYS HB3 H 1 2.781 0.02 . 2 . . . . 57 CYS HB3 . 16666 1 606 . 1 1 57 57 CYS C C 13 174.33 0.3 . 1 . . . . 57 CYS C . 16666 1 607 . 1 1 57 57 CYS CA C 13 54.973 0.3 . 1 . . . . 57 CYS CA . 16666 1 608 . 1 1 57 57 CYS CB C 13 41.789 0.3 . 1 . . . . 57 CYS CB . 16666 1 609 . 1 1 57 57 CYS N N 15 121.509 0.3 . 1 . . . . 57 CYS N . 16666 1 610 . 1 1 58 58 LYS H H 1 8.327 0.02 . 1 . . . . 58 LYS H . 16666 1 611 . 1 1 58 58 LYS HA H 1 4.387 0.02 . 1 . . . . 58 LYS HA . 16666 1 612 . 1 1 58 58 LYS HB2 H 1 1.957 0.02 . 2 . . . . 58 LYS HB2 . 16666 1 613 . 1 1 58 58 LYS HB3 H 1 1.705 0.02 . 2 . . . . 58 LYS HB3 . 16666 1 614 . 1 1 58 58 LYS HD2 H 1 1.489 0.02 . 2 . . . . 58 LYS HD2 . 16666 1 615 . 1 1 58 58 LYS HD3 H 1 1.489 0.02 . 2 . . . . 58 LYS HD3 . 16666 1 616 . 1 1 58 58 LYS HE2 H 1 2.936 0.02 . 2 . . . . 58 LYS HE2 . 16666 1 617 . 1 1 58 58 LYS HE3 H 1 2.936 0.02 . 2 . . . . 58 LYS HE3 . 16666 1 618 . 1 1 58 58 LYS HG2 H 1 1.326 0.02 . 2 . . . . 58 LYS HG2 . 16666 1 619 . 1 1 58 58 LYS HG3 H 1 1.251 0.02 . 2 . . . . 58 LYS HG3 . 16666 1 620 . 1 1 58 58 LYS C C 13 175.74 0.3 . 1 . . . . 58 LYS C . 16666 1 621 . 1 1 58 58 LYS CA C 13 54.908 0.3 . 1 . . . . 58 LYS CA . 16666 1 622 . 1 1 58 58 LYS CB C 13 33.303 0.3 . 1 . . . . 58 LYS CB . 16666 1 623 . 1 1 58 58 LYS CD C 13 33.654 0.3 . 1 . . . . 58 LYS CD . 16666 1 624 . 1 1 58 58 LYS CE C 13 41.851 0.3 . 1 . . . . 58 LYS CE . 16666 1 625 . 1 1 58 58 LYS CG C 13 24.034 0.3 . 1 . . . . 58 LYS CG . 16666 1 626 . 1 1 58 58 LYS N N 15 120.818 0.3 . 1 . . . . 58 LYS N . 16666 1 627 . 1 1 59 59 ARG H H 1 8.411 0.02 . 1 . . . . 59 ARG H . 16666 1 628 . 1 1 59 59 ARG HA H 1 4.306 0.02 . 1 . . . . 59 ARG HA . 16666 1 629 . 1 1 59 59 ARG HB2 H 1 1.735 0.02 . 2 . . . . 59 ARG HB2 . 16666 1 630 . 1 1 59 59 ARG HB3 H 1 1.836 0.02 . 2 . . . . 59 ARG HB3 . 16666 1 631 . 1 1 59 59 ARG HD2 H 1 3.204 0.02 . 2 . . . . 59 ARG HD2 . 16666 1 632 . 1 1 59 59 ARG HD3 H 1 3.204 0.02 . 2 . . . . 59 ARG HD3 . 16666 1 633 . 1 1 59 59 ARG HG2 H 1 1.646 0.02 . 2 . . . . 59 ARG HG2 . 16666 1 634 . 1 1 59 59 ARG HG3 H 1 1.646 0.02 . 2 . . . . 59 ARG HG3 . 16666 1 635 . 1 1 59 59 ARG C C 13 175.86 0.3 . 1 . . . . 59 ARG C . 16666 1 636 . 1 1 59 59 ARG CA C 13 55.872 0.3 . 1 . . . . 59 ARG CA . 16666 1 637 . 1 1 59 59 ARG CB C 13 30.521 0.3 . 1 . . . . 59 ARG CB . 16666 1 638 . 1 1 59 59 ARG CD C 13 43 0.3 . 1 . . . . 59 ARG CD . 16666 1 639 . 1 1 59 59 ARG CG C 13 29.575 0.3 . 1 . . . . 59 ARG CG . 16666 1 640 . 1 1 59 59 ARG N N 15 123.344 0.3 . 1 . . . . 59 ARG N . 16666 1 641 . 1 1 60 60 GLU H H 1 8.542 0.02 . 1 . . . . 60 GLU H . 16666 1 642 . 1 1 60 60 GLU HA H 1 4.476 0.02 . 1 . . . . 60 GLU HA . 16666 1 643 . 1 1 60 60 GLU HB2 H 1 1.962 0.02 . 2 . . . . 60 GLU HB2 . 16666 1 644 . 1 1 60 60 GLU HB3 H 1 1.994 0.02 . 2 . . . . 60 GLU HB3 . 16666 1 645 . 1 1 60 60 GLU HG2 H 1 2.487 0.02 . 2 . . . . 60 GLU HG2 . 16666 1 646 . 1 1 60 60 GLU HG3 H 1 2.427 0.02 . 2 . . . . 60 GLU HG3 . 16666 1 647 . 1 1 60 60 GLU C C 13 175.95 0.3 . 1 . . . . 60 GLU C . 16666 1 648 . 1 1 60 60 GLU CA C 13 55.595 0.3 . 1 . . . . 60 GLU CA . 16666 1 649 . 1 1 60 60 GLU CB C 13 29.68 0.3 . 1 . . . . 60 GLU CB . 16666 1 650 . 1 1 60 60 GLU CG C 13 34.026 0.3 . 1 . . . . 60 GLU CG . 16666 1 651 . 1 1 60 60 GLU N N 15 123.1 0.3 . 1 . . . . 60 GLU N . 16666 1 652 . 1 1 61 61 ARG H H 1 8.42 0.02 . 1 . . . . 61 ARG H . 16666 1 653 . 1 1 61 61 ARG HA H 1 4.055 0.02 . 1 . . . . 61 ARG HA . 16666 1 654 . 1 1 61 61 ARG HB2 H 1 1.919 0.02 . 2 . . . . 61 ARG HB2 . 16666 1 655 . 1 1 61 61 ARG HB3 H 1 1.919 0.02 . 2 . . . . 61 ARG HB3 . 16666 1 656 . 1 1 61 61 ARG HD2 H 1 3.156 0.02 . 2 . . . . 61 ARG HD2 . 16666 1 657 . 1 1 61 61 ARG HD3 H 1 3.156 0.02 . 2 . . . . 61 ARG HD3 . 16666 1 658 . 1 1 61 61 ARG HG2 H 1 1.612 0.02 . 2 . . . . 61 ARG HG2 . 16666 1 659 . 1 1 61 61 ARG HG3 H 1 1.612 0.02 . 2 . . . . 61 ARG HG3 . 16666 1 660 . 1 1 61 61 ARG C C 13 175.55 0.3 . 1 . . . . 61 ARG C . 16666 1 661 . 1 1 61 61 ARG CA C 13 56.102 0.3 . 1 . . . . 61 ARG CA . 16666 1 662 . 1 1 61 61 ARG CB C 13 30.35 0.3 . 1 . . . . 61 ARG CB . 16666 1 663 . 1 1 61 61 ARG CD C 13 39.014 0.3 . 1 . . . . 61 ARG CD . 16666 1 664 . 1 1 61 61 ARG CG C 13 26.824 0.3 . 1 . . . . 61 ARG CG . 16666 1 665 . 1 1 61 61 ARG N N 15 122.467 0.3 . 1 . . . . 61 ARG N . 16666 1 666 . 1 1 62 62 ALA H H 1 8.324 0.02 . 1 . . . . 62 ALA H . 16666 1 667 . 1 1 62 62 ALA HA H 1 4.15 0.02 . 1 . . . . 62 ALA HA . 16666 1 668 . 1 1 62 62 ALA HB1 H 1 1.547 0.02 . 1 . . . . 62 ALA HB . 16666 1 669 . 1 1 62 62 ALA HB2 H 1 1.547 0.02 . 1 . . . . 62 ALA HB . 16666 1 670 . 1 1 62 62 ALA HB3 H 1 1.547 0.02 . 1 . . . . 62 ALA HB . 16666 1 671 . 1 1 62 62 ALA C C 13 177.15 0.3 . 1 . . . . 62 ALA C . 16666 1 672 . 1 1 62 62 ALA CA C 13 51.522 0.3 . 1 . . . . 62 ALA CA . 16666 1 673 . 1 1 62 62 ALA CB C 13 17.938 0.3 . 1 . . . . 62 ALA CB . 16666 1 674 . 1 1 62 62 ALA N N 15 125.625 0.3 . 1 . . . . 62 ALA N . 16666 1 675 . 1 1 63 63 ALA H H 1 8.261 0.02 . 1 . . . . 63 ALA H . 16666 1 676 . 1 1 63 63 ALA HA H 1 4.277 0.02 . 1 . . . . 63 ALA HA . 16666 1 677 . 1 1 63 63 ALA HB1 H 1 1.378 0.02 . 1 . . . . 63 ALA HB . 16666 1 678 . 1 1 63 63 ALA HB2 H 1 1.378 0.02 . 1 . . . . 63 ALA HB . 16666 1 679 . 1 1 63 63 ALA HB3 H 1 1.378 0.02 . 1 . . . . 63 ALA HB . 16666 1 680 . 1 1 63 63 ALA C C 13 177.15 0.3 . 1 . . . . 63 ALA C . 16666 1 681 . 1 1 63 63 ALA CA C 13 52.105 0.3 . 1 . . . . 63 ALA CA . 16666 1 682 . 1 1 63 63 ALA CB C 13 18.799 0.3 . 1 . . . . 63 ALA CB . 16666 1 683 . 1 1 63 63 ALA N N 15 123.467 0.3 . 1 . . . . 63 ALA N . 16666 1 684 . 1 1 64 64 ALA H H 1 8.254 0.02 . 1 . . . . 64 ALA H . 16666 1 685 . 1 1 64 64 ALA HA H 1 4.331 0.02 . 1 . . . . 64 ALA HA . 16666 1 686 . 1 1 64 64 ALA HB1 H 1 1.396 0.02 . 1 . . . . 64 ALA HB . 16666 1 687 . 1 1 64 64 ALA HB2 H 1 1.396 0.02 . 1 . . . . 64 ALA HB . 16666 1 688 . 1 1 64 64 ALA HB3 H 1 1.396 0.02 . 1 . . . . 64 ALA HB . 16666 1 689 . 1 1 64 64 ALA C C 13 177.61 0.3 . 1 . . . . 64 ALA C . 16666 1 690 . 1 1 64 64 ALA CA C 13 52.299 0.3 . 1 . . . . 64 ALA CA . 16666 1 691 . 1 1 64 64 ALA CB C 13 18.849 0.3 . 1 . . . . 64 ALA CB . 16666 1 692 . 1 1 64 64 ALA N N 15 122.914 0.3 . 1 . . . . 64 ALA N . 16666 1 693 . 1 1 65 65 THR H H 1 7.985 0.02 . 1 . . . . 65 THR H . 16666 1 694 . 1 1 65 65 THR HA H 1 4.487 0.02 . 1 . . . . 65 THR HA . 16666 1 695 . 1 1 65 65 THR HB H 1 3.835 0.02 . 1 . . . . 65 THR HB . 16666 1 696 . 1 1 65 65 THR HG21 H 1 1.249 0.02 . 1 . . . . 65 THR HG2 . 16666 1 697 . 1 1 65 65 THR HG22 H 1 1.249 0.02 . 1 . . . . 65 THR HG2 . 16666 1 698 . 1 1 65 65 THR HG23 H 1 1.249 0.02 . 1 . . . . 65 THR HG2 . 16666 1 699 . 1 1 65 65 THR C C 13 173.39 0.3 . 1 . . . . 65 THR C . 16666 1 700 . 1 1 65 65 THR CA C 13 61.577 0.3 . 1 . . . . 65 THR CA . 16666 1 701 . 1 1 65 65 THR CB C 13 69.353 0.3 . 1 . . . . 65 THR CB . 16666 1 702 . 1 1 65 65 THR CG2 C 13 22.271 0.3 . 1 . . . . 65 THR CG2 . 16666 1 703 . 1 1 65 65 THR N N 15 112.938 0.3 . 1 . . . . 65 THR N . 16666 1 704 . 1 1 66 66 LEU H H 1 8.148 0.02 . 1 . . . . 66 LEU H . 16666 1 705 . 1 1 66 66 LEU HA H 1 4.244 0.02 . 1 . . . . 66 LEU HA . 16666 1 706 . 1 1 66 66 LEU HB2 H 1 1.718 0.02 . 2 . . . . 66 LEU HB2 . 16666 1 707 . 1 1 66 66 LEU HB3 H 1 1.542 0.02 . 2 . . . . 66 LEU HB3 . 16666 1 708 . 1 1 66 66 LEU HD11 H 1 0.891 0.02 . 2 . . . . 66 LEU HD1 . 16666 1 709 . 1 1 66 66 LEU HD12 H 1 0.891 0.02 . 2 . . . . 66 LEU HD1 . 16666 1 710 . 1 1 66 66 LEU HD13 H 1 0.891 0.02 . 2 . . . . 66 LEU HD1 . 16666 1 711 . 1 1 66 66 LEU HD21 H 1 0.825 0.02 . 2 . . . . 66 LEU HD2 . 16666 1 712 . 1 1 66 66 LEU HD22 H 1 0.825 0.02 . 2 . . . . 66 LEU HD2 . 16666 1 713 . 1 1 66 66 LEU HD23 H 1 0.825 0.02 . 2 . . . . 66 LEU HD2 . 16666 1 714 . 1 1 66 66 LEU HG H 1 1.428 0.02 . 1 . . . . 66 LEU HG . 16666 1 715 . 1 1 66 66 LEU C C 13 176.45 0.3 . 1 . . . . 66 LEU C . 16666 1 716 . 1 1 66 66 LEU CA C 13 54.981 0.3 . 1 . . . . 66 LEU CA . 16666 1 717 . 1 1 66 66 LEU CB C 13 42.064 0.3 . 1 . . . . 66 LEU CB . 16666 1 718 . 1 1 66 66 LEU CD1 C 13 24.84 0.3 . 2 . . . . 66 LEU CD1 . 16666 1 719 . 1 1 66 66 LEU CD2 C 13 23.224 0.3 . 2 . . . . 66 LEU CD2 . 16666 1 720 . 1 1 66 66 LEU N N 15 124.75 0.3 . 1 . . . . 66 LEU N . 16666 1 721 . 1 1 67 67 ARG H H 1 8.203 0.02 . 1 . . . . 67 ARG H . 16666 1 722 . 1 1 67 67 ARG HA H 1 4.4 0.02 . 1 . . . . 67 ARG HA . 16666 1 723 . 1 1 67 67 ARG HB2 H 1 1.824 0.02 . 2 . . . . 67 ARG HB2 . 16666 1 724 . 1 1 67 67 ARG HB3 H 1 1.718 0.02 . 2 . . . . 67 ARG HB3 . 16666 1 725 . 1 1 67 67 ARG HD2 H 1 3.209 0.02 . 2 . . . . 67 ARG HD . 16666 1 726 . 1 1 67 67 ARG HD3 H 1 3.209 0.02 . 2 . . . . 67 ARG HD . 16666 1 727 . 1 1 67 67 ARG HG2 H 1 1.598 0.02 . 2 . . . . 67 ARG HG2 . 16666 1 728 . 1 1 67 67 ARG HG3 H 1 1.598 0.02 . 2 . . . . 67 ARG HG3 . 16666 1 729 . 1 1 67 67 ARG C C 13 174.58 0.3 . 1 . . . . 67 ARG C . 16666 1 730 . 1 1 67 67 ARG CA C 13 55.856 0.3 . 1 . . . . 67 ARG CA . 16666 1 731 . 1 1 67 67 ARG CB C 13 30.776 0.3 . 1 . . . . 67 ARG CB . 16666 1 732 . 1 1 67 67 ARG CD C 13 42.951 0.3 . 1 . . . . 67 ARG CD . 16666 1 733 . 1 1 67 67 ARG CG C 13 26.798 0.3 . 1 . . . . 67 ARG CG . 16666 1 734 . 1 1 67 67 ARG N N 15 121.84 0.3 . 1 . . . . 67 ARG N . 16666 1 735 . 1 1 68 68 TRP H H 1 8.202 0.02 . 1 . . . . 68 TRP H . 16666 1 736 . 1 1 68 68 TRP HA H 1 4.64 0.02 . 1 . . . . 68 TRP HA . 16666 1 737 . 1 1 68 68 TRP HB2 H 1 3.082 0.02 . 2 . . . . 68 TRP HB2 . 16666 1 738 . 1 1 68 68 TRP HB3 H 1 2.954 0.02 . 2 . . . . 68 TRP HB3 . 16666 1 739 . 1 1 68 68 TRP HD1 H 1 7.318 0.02 . 1 . . . . 68 TRP HD1 . 16666 1 740 . 1 1 68 68 TRP HE1 H 1 10.14 0.02 . 1 . . . . 68 TRP HE1 . 16666 1 741 . 1 1 68 68 TRP HE3 H 1 7.738 0.02 . 1 . . . . 68 TRP HE3 . 16666 1 742 . 1 1 68 68 TRP HH2 H 1 7.27 0.02 . 1 . . . . 68 TRP HH2 . 16666 1 743 . 1 1 68 68 TRP HZ2 H 1 7.53 0.02 . 1 . . . . 68 TRP HZ2 . 16666 1 744 . 1 1 68 68 TRP HZ3 H 1 7.197 0.02 . 1 . . . . 68 TRP HZ3 . 16666 1 745 . 1 1 68 68 TRP CA C 13 55.5 0.3 . 1 . . . . 68 TRP CA . 16666 1 746 . 1 1 68 68 TRP CB C 13 30.14 0.3 . 1 . . . . 68 TRP CB . 16666 1 747 . 1 1 68 68 TRP CD1 C 13 127.295 0.3 . 1 . . . . 68 TRP CD1 . 16666 1 748 . 1 1 68 68 TRP CE3 C 13 120.404 0.3 . 1 . . . . 68 TRP CE3 . 16666 1 749 . 1 1 68 68 TRP CH2 C 13 124.54 0.3 . 1 . . . . 68 TRP CH2 . 16666 1 750 . 1 1 68 68 TRP CZ2 C 13 114.493 0.3 . 1 . . . . 68 TRP CZ2 . 16666 1 751 . 1 1 68 68 TRP CZ3 C 13 122.043 0.3 . 1 . . . . 68 TRP CZ3 . 16666 1 752 . 1 1 68 68 TRP N N 15 124.144 0.3 . 1 . . . . 68 TRP N . 16666 1 753 . 1 1 69 69 PRO HA H 1 5.1 0.02 . 1 . . . . 69 PRO HA . 16666 1 754 . 1 1 69 69 PRO HB2 H 1 2.296 0.02 . 2 . . . . 69 PRO HB2 . 16666 1 755 . 1 1 69 69 PRO HB3 H 1 2.296 0.02 . 2 . . . . 69 PRO HB3 . 16666 1 756 . 1 1 69 69 PRO HD2 H 1 3.852 0.02 . 2 . . . . 69 PRO HD2 . 16666 1 757 . 1 1 69 69 PRO HD3 H 1 3.716 0.02 . 2 . . . . 69 PRO HD3 . 16666 1 758 . 1 1 69 69 PRO HG2 H 1 1.883 0.02 . 2 . . . . 69 PRO HG2 . 16666 1 759 . 1 1 69 69 PRO HG3 H 1 1.883 0.02 . 2 . . . . 69 PRO HG3 . 16666 1 760 . 1 1 69 69 PRO C C 13 176.94 0.3 . 1 . . . . 69 PRO C . 16666 1 761 . 1 1 69 69 PRO CA C 13 62.753 0.3 . 1 . . . . 69 PRO CA . 16666 1 762 . 1 1 69 69 PRO CB C 13 31.371 0.3 . 1 . . . . 69 PRO CB . 16666 1 763 . 1 1 70 70 GLY H H 1 7.764 0.02 . 1 . . . . 70 GLY H . 16666 1 764 . 1 1 70 70 GLY HA2 H 1 3.84 0.02 . 2 . . . . 70 GLY HA2 . 16666 1 765 . 1 1 70 70 GLY HA3 H 1 3.84 0.02 . 2 . . . . 70 GLY HA3 . 16666 1 766 . 1 1 70 70 GLY C C 13 172.92 0.3 . 1 . . . . 70 GLY C . 16666 1 767 . 1 1 70 70 GLY CA C 13 45.082 0.3 . 1 . . . . 70 GLY CA . 16666 1 768 . 1 1 70 70 GLY N N 15 108.495 0.3 . 1 . . . . 70 GLY N . 16666 1 769 . 1 1 71 71 LEU H H 1 7.726 0.02 . 1 . . . . 71 LEU H . 16666 1 770 . 1 1 71 71 LEU HA H 1 4.372 0.02 . 1 . . . . 71 LEU HA . 16666 1 771 . 1 1 71 71 LEU HB2 H 1 1.614 0.02 . 2 . . . . 71 LEU HB2 . 16666 1 772 . 1 1 71 71 LEU HB3 H 1 1.614 0.02 . 2 . . . . 71 LEU HB3 . 16666 1 773 . 1 1 71 71 LEU HD11 H 1 0.921 0.02 . 2 . . . . 71 LEU HD1 . 16666 1 774 . 1 1 71 71 LEU HD12 H 1 0.921 0.02 . 2 . . . . 71 LEU HD1 . 16666 1 775 . 1 1 71 71 LEU HD13 H 1 0.921 0.02 . 2 . . . . 71 LEU HD1 . 16666 1 776 . 1 1 71 71 LEU HD21 H 1 0.896 0.02 . 2 . . . . 71 LEU HD2 . 16666 1 777 . 1 1 71 71 LEU HD22 H 1 0.896 0.02 . 2 . . . . 71 LEU HD2 . 16666 1 778 . 1 1 71 71 LEU HD23 H 1 0.896 0.02 . 2 . . . . 71 LEU HD2 . 16666 1 779 . 1 1 71 71 LEU HG H 1 1.527 0.02 . 1 . . . . 71 LEU HG . 16666 1 780 . 1 1 71 71 LEU CA C 13 55.841 0.3 . 1 . . . . 71 LEU CA . 16666 1 781 . 1 1 71 71 LEU CB C 13 42.828 0.3 . 1 . . . . 71 LEU CB . 16666 1 782 . 1 1 71 71 LEU CD1 C 13 24.714 0.3 . 2 . . . . 71 LEU CD1 . 16666 1 783 . 1 1 71 71 LEU CG C 13 26.841 0.3 . 1 . . . . 71 LEU CG . 16666 1 784 . 1 1 71 71 LEU N N 15 125.226 0.3 . 1 . . . . 71 LEU N . 16666 1 stop_ save_