data_25302 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25302 _Entry.Title ; Solution NMR structure of a novel cysteine framework containing Conus peptide Mo3964 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-10-29 _Entry.Accession_date 2014-10-29 _Entry.Last_release_date 2015-09-21 _Entry.Original_release_date 2015-09-21 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.81 _Entry.Original_NMR_STAR_version 3.1 _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 Siddhartha Sarma . P. . 25302 2 'Aswani Kumar' Kancherla . . . 25302 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25302 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . "Prof. Siddhartha P Sarma's Group, Molecular Biophysics Unit, Indian Institute of Science" . 25302 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Conotoxin . 25302 'Disulfide bonds' . 25302 'ion-channel modulator' . 25302 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25302 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 144 25302 '15N chemical shifts' 37 25302 '1H chemical shifts' 220 25302 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 . . 2015-09-21 . original BMRB . 25302 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MW7 'BMRB Entry Tracking System' 25302 stop_ save_ ############### # Citations # ############### save_citations_Mo3964 _Citation.Sf_category citations _Citation.Sf_framecode citations_Mo3964 _Citation.Entry_ID 25302 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25961405 _Citation.Full_citation . _Citation.Title ; A Disulfide Stabilized beta-Sandwich Defines the Structure of a New Cysteine Framework M-Superfamily Conotoxin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem.Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 10 _Citation.Journal_issue 8 _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 1847 _Citation.Page_last 1860 _Citation.Year 2015 _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 Aswani Kancherla . K. . 25302 1 2 Srinu Meesala . . . 25302 1 3 Pooja Jorwal . . . 25302 1 4 Ramasamy Palanisamy . . . 25302 1 5 Sujit Sikdar . K. . 25302 1 6 Siddhartha Sarma . P. . 25302 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25302 _Assembly.ID 1 _Assembly.Name 'Monomer of Mo3964' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3964.3 _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 'Monomer of Mo3964' 1 $Mo3964 A . yes native yes no . . . 25302 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 4 4 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 25302 1 2 disulfide single . 1 . 1 CYS 11 11 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . 25302 1 3 disulfide single . 1 . 1 CYS 12 12 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 25302 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Mo3964 _Entity.Sf_category entity _Entity.Sf_framecode Mo3964 _Entity.Entry_ID 25302 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Mo3964 _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 ; DGECGDKDEPCCGRPDGAKV CNDPWVCILTSSRCENP ; _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 37 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3974.403 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2MW7 . "Solution Nmr Structure Of A Novel Cysteine Framework Containing Conus Peptide Mo3964" . . . . . 100.00 37 100.00 100.00 1.35e-16 . . . . 25302 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Peptide component in the venom of vermivorus marine cone snail, Conus monile' 25302 1 'Recombinantly expressed and purified peptide Mo3964 modulates voltage gated ion channels present on rat DRG neurons.' 25302 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 ASP . 25302 1 2 2 GLY . 25302 1 3 3 GLU . 25302 1 4 4 CYS . 25302 1 5 5 GLY . 25302 1 6 6 ASP . 25302 1 7 7 LYS . 25302 1 8 8 ASP . 25302 1 9 9 GLU . 25302 1 10 10 PRO . 25302 1 11 11 CYS . 25302 1 12 12 CYS . 25302 1 13 13 GLY . 25302 1 14 14 ARG . 25302 1 15 15 PRO . 25302 1 16 16 ASP . 25302 1 17 17 GLY . 25302 1 18 18 ALA . 25302 1 19 19 LYS . 25302 1 20 20 VAL . 25302 1 21 21 CYS . 25302 1 22 22 ASN . 25302 1 23 23 ASP . 25302 1 24 24 PRO . 25302 1 25 25 TRP . 25302 1 26 26 VAL . 25302 1 27 27 CYS . 25302 1 28 28 ILE . 25302 1 29 29 LEU . 25302 1 30 30 THR . 25302 1 31 31 SER . 25302 1 32 32 SER . 25302 1 33 33 ARG . 25302 1 34 34 CYS . 25302 1 35 35 GLU . 25302 1 36 36 ASN . 25302 1 37 37 PRO . 25302 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 . ASP 1 1 25302 1 . GLY 2 2 25302 1 . GLU 3 3 25302 1 . CYS 4 4 25302 1 . GLY 5 5 25302 1 . ASP 6 6 25302 1 . LYS 7 7 25302 1 . ASP 8 8 25302 1 . GLU 9 9 25302 1 . PRO 10 10 25302 1 . CYS 11 11 25302 1 . CYS 12 12 25302 1 . GLY 13 13 25302 1 . ARG 14 14 25302 1 . PRO 15 15 25302 1 . ASP 16 16 25302 1 . GLY 17 17 25302 1 . ALA 18 18 25302 1 . LYS 19 19 25302 1 . VAL 20 20 25302 1 . CYS 21 21 25302 1 . ASN 22 22 25302 1 . ASP 23 23 25302 1 . PRO 24 24 25302 1 . TRP 25 25 25302 1 . VAL 26 26 25302 1 . CYS 27 27 25302 1 . ILE 28 28 25302 1 . LEU 29 29 25302 1 . THR 30 30 25302 1 . SER 31 31 25302 1 . SER 32 32 25302 1 . ARG 33 33 25302 1 . CYS 34 34 25302 1 . GLU 35 35 25302 1 . ASN 36 36 25302 1 . PRO 37 37 25302 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 25302 _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 $Mo3964 . 351660 organism . 'Conus monile' 'cone snail' . . Eukaryota Metazoa Conus monile . . . . . . . . . . . . 'The sequence was discovered in the cDNA library of the mRNA isolated from the venom gland of the cone snail Conus monile' 25302 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 25302 _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 $Mo3964 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 DE3' . . . . . pET21a(+) . . 'A modified pET21a(+) vector that contains cytochrome b5 fusion protein host system was used for recombinant expression of Mo3964' 25302 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-15N_Mo3964 _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N_Mo3964 _Sample.Entry_ID 25302 _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 Mo3964 '[U-13C; U-15N]' . . 1 $Mo3964 . . . 0.5 1.0 mM . . . . 25302 1 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 25302 1 3 'sodium acetate' '[U-100% 2H]' . . . . . . 50 . . mM . . . . 25302 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25302 1 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 25302 1 stop_ save_ save_15N_Mo3964 _Sample.Sf_category sample _Sample.Sf_framecode 15N_Mo3964 _Sample.Entry_ID 25302 _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 Mo3964 [U-15N] . . 1 $Mo3964 . . . 0.5 1.0 mM . . . . 25302 2 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 25302 2 3 'sodium acetate' '[U-100% 2H]' . . . . . . 50 . . mM . . . . 25302 2 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25302 2 5 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 25302 2 stop_ save_ save_13C-15N_Mo3964_in_D2O _Sample.Sf_category sample _Sample.Sf_framecode 13C-15N_Mo3964_in_D2O _Sample.Entry_ID 25302 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH was 5.35 without the isotope correction' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 Mo3964 '[U-13C; U-15N]' . . 1 $Mo3964 . . . 0.5 1.0 mM . . . . 25302 3 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 25302 3 3 'sodium acetate' '[U-100% 2H]' . . . . . . 50 . . mM . . . . 25302 3 4 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 25302 3 stop_ save_ save_15N_Mo3964_in_D2O _Sample.Sf_category sample _Sample.Sf_framecode 15N_Mo3964_in_D2O _Sample.Entry_ID 25302 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'pH was 5.35 without the isotope correction' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 Mo3964 [U-15N] . . 1 $Mo3964 . . . 0.5 1.0 mM . . . . 25302 4 2 'sodium azide' 'natural abundance' . . . . . . 0.02 . . % . . . . 25302 4 3 'sodium acetate' '[U-100% 2H]' . . . . . . 50 . . mM . . . . 25302 4 4 D2O '[U-100% 2H]' . . . . . . 100 . . % . . . . 25302 4 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 25302 _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' 0.050 0.01 M 25302 1 pH 5.35 0.05 pH 25302 1 pressure 1 . atm 25302 1 temperature 298 . K 25302 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 25302 _Software.ID 1 _Software.Name NMRDraw _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25302 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 25302 1 processing 25302 1 stop_ save_ save_VNMRJ _Software.Sf_category software _Software.Sf_framecode VNMRJ _Software.Entry_ID 25302 _Software.ID 2 _Software.Name VNMRJ _Software.Version 3.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 25302 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data acquisition' 25302 2 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 25302 _Software.ID 3 _Software.Name Analysis _Software.Version 2.1.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 25302 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25302 3 'data analysis' 25302 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 25302 _Software.ID 4 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 25302 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25302 4 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 25302 _Software.ID 5 _Software.Name CNS _Software.Version 1.3 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 25302 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 25302 5 stop_ save_ save_Molmol _Software.Sf_category software _Software.Sf_framecode Molmol _Software.Entry_ID 25302 _Software.ID 6 _Software.Name Molmol _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Koradi, Billeter and Wuthrich' . . 25302 6 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure visualization and analysis' 25302 6 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 25302 _Software.ID 7 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 25302 7 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'dihedral angle prediction' 25302 7 stop_ save_ save_UCSF_Chimera _Software.Sf_category software _Software.Sf_framecode UCSF_Chimera _Software.Entry_ID 25302 _Software.ID 8 _Software.Name UCSF_Chimera _Software.Version 1.9 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Eric F Pettersen' . https://www.cgl.ucsf.edu/chimera/ 25302 8 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure visualization and analysis' 25302 8 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 25302 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model DD2 _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25302 _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 Agilent DD2 . 600 . . . 25302 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 25302 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 2 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 3 '3D HNCACB' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 4 '3D HNCO' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 5 '3D HN(CA)CO' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 6 '3D C(CO)NH' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 7 '3D H(CCO)NH' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 8 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 9 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 10 '3D HCCH-COSY' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 11 '2D 1H-13C HSQC aromatic' no . . . . . . . . . . 3 $13C-15N_Mo3964_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 12 '3D HNHA' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 13 '3D HCACO' no . . . . . . . . . . 3 $13C-15N_Mo3964_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 14 '3D 1H-13C NOESY' no . . . . . . . . . . 3 $13C-15N_Mo3964_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 15 '2D 1H-13C HSQC aliphatic' no . . . . . . . . . . 3 $13C-15N_Mo3964_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 16 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 17 '2D 1H-15N HSQC' no . . . . . . . . . . 4 $15N_Mo3964_in_D2O isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 18 '3D HNHB' no . . . . . . . . . . 2 $15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 19 '3D HN(CO)HB' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 1 20 '3D HNCO_LRA' no . . . . . . . . . . 1 $13C-15N_Mo3964 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25302 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 25302 _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 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 25302 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 25302 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 'separate tube (no insert) similar to the experimental sample tube' cylindrical parallel . . . . . . 25302 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 25302 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 25302 1 2 '3D CBCA(CO)NH' . . . 25302 1 3 '3D HNCACB' . . . 25302 1 4 '3D HNCO' . . . 25302 1 6 '3D C(CO)NH' . . . 25302 1 7 '3D H(CCO)NH' . . . 25302 1 9 '3D 1H-15N NOESY' . . . 25302 1 10 '3D HCCH-COSY' . . . 25302 1 11 '2D 1H-13C HSQC aromatic' . . . 25302 1 13 '3D HCACO' . . . 25302 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 3 $Analysis . . 25302 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 ASP HA H 1 4.207 0.012 . 1 . 311 . A 1 ASP HA . 25302 1 2 . 1 1 1 1 ASP HB2 H 1 2.616 0.024 . 2 . 313 . A 1 ASP HB2 . 25302 1 3 . 1 1 1 1 ASP HB3 H 1 2.687 0.03 . 2 . 312 . A 1 ASP HB3 . 25302 1 4 . 1 1 1 1 ASP C C 13 173.081 0.05 . 1 . 121 . A 1 ASP C . 25302 1 5 . 1 1 1 1 ASP CA C 13 53.618 0.098 . 1 . 119 . A 1 ASP CA . 25302 1 6 . 1 1 1 1 ASP CB C 13 39.653 0.133 . 1 . 120 . A 1 ASP CB . 25302 1 7 . 1 1 2 2 GLY H H 1 8.599 0.015 . 1 . 55 . A 2 GLY H . 25302 1 8 . 1 1 2 2 GLY HA2 H 1 3.762 0.018 . 2 . 310 . A 2 GLY HA2 . 25302 1 9 . 1 1 2 2 GLY HA3 H 1 3.927 0.023 . 2 . 309 . A 2 GLY HA3 . 25302 1 10 . 1 1 2 2 GLY C C 13 173.848 0.031 . 1 . 123 . A 2 GLY C . 25302 1 11 . 1 1 2 2 GLY CA C 13 45.179 0.1 . 1 . 74 . A 2 GLY CA . 25302 1 12 . 1 1 2 2 GLY N N 15 109.171 0.091 . 1 . 56 . A 2 GLY N . 25302 1 13 . 1 1 3 3 GLU H H 1 8.477 0.014 . 1 . 9 . A 3 GLU H . 25302 1 14 . 1 1 3 3 GLU HA H 1 4.115 0.011 . 1 . 306 . A 3 GLU HA . 25302 1 15 . 1 1 3 3 GLU HB2 H 1 1.808 0.033 . 2 . 327 . A 3 GLU HB2 . 25302 1 16 . 1 1 3 3 GLU HB3 H 1 1.848 0.028 . 2 . 326 . A 3 GLU HB3 . 25302 1 17 . 1 1 3 3 GLU HG2 H 1 2.151 0.016 . 2 . 308 . A 3 GLU HG2 . 25302 1 18 . 1 1 3 3 GLU HG3 H 1 2.227 0.023 . 2 . 307 . A 3 GLU HG3 . 25302 1 19 . 1 1 3 3 GLU C C 13 175.221 0.05 . 1 . 122 . A 3 GLU C . 25302 1 20 . 1 1 3 3 GLU CA C 13 57.148 0.058 . 1 . 97 . A 3 GLU CA . 25302 1 21 . 1 1 3 3 GLU CB C 13 29.301 0.061 . 1 . 96 . A 3 GLU CB . 25302 1 22 . 1 1 3 3 GLU CG C 13 35.905 0.111 . 1 . 181 . A 3 GLU CG . 25302 1 23 . 1 1 3 3 GLU N N 15 120.814 0.105 . 1 . 10 . A 3 GLU N . 25302 1 24 . 1 1 4 4 CYS H H 1 8.050 0.01 . 1 . 23 . A 4 CYS H . 25302 1 25 . 1 1 4 4 CYS HA H 1 4.906 0.015 . 1 . 303 . A 4 CYS HA . 25302 1 26 . 1 1 4 4 CYS HB2 H 1 2.869 0.022 . 1 . 305 . A 4 CYS HB2 . 25302 1 27 . 1 1 4 4 CYS HB3 H 1 2.944 0.024 . 1 . 304 . A 4 CYS HB3 . 25302 1 28 . 1 1 4 4 CYS C C 13 174.789 0.038 . 1 . 176 . A 4 CYS C . 25302 1 29 . 1 1 4 4 CYS CA C 13 54.123 0.091 . 1 . 104 . A 4 CYS CA . 25302 1 30 . 1 1 4 4 CYS CB C 13 46.590 0.11 . 1 . 105 . A 4 CYS CB . 25302 1 31 . 1 1 4 4 CYS N N 15 115.823 0.095 . 1 . 24 . A 4 CYS N . 25302 1 32 . 1 1 5 5 GLY H H 1 8.272 0.02 . 1 . 66 . A 5 GLY H . 25302 1 33 . 1 1 5 5 GLY HA2 H 1 3.949 0.018 . 2 . 302 . A 5 GLY HA2 . 25302 1 34 . 1 1 5 5 GLY HA3 H 1 4.295 0.015 . 2 . 301 . A 5 GLY HA3 . 25302 1 35 . 1 1 5 5 GLY C C 13 173.331 0.027 . 1 . 110 . A 5 GLY C . 25302 1 36 . 1 1 5 5 GLY CA C 13 47.689 0.109 . 1 . 109 . A 5 GLY CA . 25302 1 37 . 1 1 5 5 GLY N N 15 105.602 0.077 . 1 . 67 . A 5 GLY N . 25302 1 38 . 1 1 6 6 ASP H H 1 7.399 0.038 . 1 . 7 . A 6 ASP H . 25302 1 39 . 1 1 6 6 ASP HA H 1 5.176 0.013 . 1 . 319 . A 6 ASP HA . 25302 1 40 . 1 1 6 6 ASP HB2 H 1 2.377 0.009 . 1 . 346 . A 6 ASP HB2 . 25302 1 41 . 1 1 6 6 ASP HB3 H 1 2.055 0.006 . 1 . 345 . A 6 ASP HB3 . 25302 1 42 . 1 1 6 6 ASP C C 13 174.303 0.003 . 1 . 124 . A 6 ASP C . 25302 1 43 . 1 1 6 6 ASP CA C 13 51.824 0.068 . 1 . 126 . A 6 ASP CA . 25302 1 44 . 1 1 6 6 ASP CB C 13 41.453 0.078 . 1 . 127 . A 6 ASP CB . 25302 1 45 . 1 1 6 6 ASP N N 15 119.525 0.122 . 1 . 8 . A 6 ASP N . 25302 1 46 . 1 1 7 7 LYS HA H 1 2.390 0.013 . 1 . 296 . A 7 LYS HA . 25302 1 47 . 1 1 7 7 LYS HB2 H 1 0.732 0.015 . 2 . 298 . A 7 LYS HB2 . 25302 1 48 . 1 1 7 7 LYS HB3 H 1 -0.358 0.02 . 2 . 294 . A 7 LYS HB3 . 25302 1 49 . 1 1 7 7 LYS HG2 H 1 0.810 0.009 . 2 . 328 . A 7 LYS HG2 . 25302 1 50 . 1 1 7 7 LYS HG3 H 1 0.367 0.012 . 2 . 299 . A 7 LYS HG3 . 25302 1 51 . 1 1 7 7 LYS HD2 H 1 1.236 0.012 . 2 . 300 . A 7 LYS HD2 . 25302 1 52 . 1 1 7 7 LYS HD3 H 1 0.899 0.013 . 2 . 297 . A 7 LYS HD3 . 25302 1 53 . 1 1 7 7 LYS HE2 H 1 2.860 0.002 . 2 . 382 . A 7 LYS HE2 . 25302 1 54 . 1 1 7 7 LYS HE3 H 1 2.744 0.025 . 2 . 295 . A 7 LYS HE3 . 25302 1 55 . 1 1 7 7 LYS C C 13 176.491 0.036 . 1 . 179 . A 7 LYS C . 25302 1 56 . 1 1 7 7 LYS CA C 13 57.908 0.087 . 1 . 178 . A 7 LYS CA . 25302 1 57 . 1 1 7 7 LYS CB C 13 31.315 0.096 . 1 . 180 . A 7 LYS CB . 25302 1 58 . 1 1 7 7 LYS CG C 13 24.588 0.066 . 1 . 185 . A 7 LYS CG . 25302 1 59 . 1 1 7 7 LYS CD C 13 28.452 0.067 . 1 . 183 . A 7 LYS CD . 25302 1 60 . 1 1 7 7 LYS CE C 13 42.096 0.207 . 1 . 184 . A 7 LYS CE . 25302 1 61 . 1 1 8 8 ASP H H 1 8.763 0.013 . 1 . 57 . A 8 ASP H . 25302 1 62 . 1 1 8 8 ASP HA H 1 3.973 0.018 . 1 . 291 . A 8 ASP HA . 25302 1 63 . 1 1 8 8 ASP HB2 H 1 2.739 0.02 . 2 . 293 . A 8 ASP HB2 . 25302 1 64 . 1 1 8 8 ASP HB3 H 1 2.882 0.022 . 2 . 292 . A 8 ASP HB3 . 25302 1 65 . 1 1 8 8 ASP C C 13 174.603 0.023 . 1 . 116 . A 8 ASP C . 25302 1 66 . 1 1 8 8 ASP CA C 13 56.600 0.101 . 1 . 117 . A 8 ASP CA . 25302 1 67 . 1 1 8 8 ASP CB C 13 39.126 0.051 . 1 . 118 . A 8 ASP CB . 25302 1 68 . 1 1 8 8 ASP N N 15 118.123 0.101 . 1 . 58 . A 8 ASP N . 25302 1 69 . 1 1 9 9 GLU H H 1 7.842 0.017 . 1 . 40 . A 9 GLU H . 25302 1 70 . 1 1 9 9 GLU HA H 1 4.467 0.015 . 1 . 320 . A 9 GLU HA . 25302 1 71 . 1 1 9 9 GLU HB2 H 1 1.880 0.01 . 2 . 348 . A 9 GLU HB2 . 25302 1 72 . 1 1 9 9 GLU HB3 H 1 2.001 0.006 . 2 . 347 . A 9 GLU HB3 . 25302 1 73 . 1 1 9 9 GLU HG2 H 1 1.933 0.004 . 2 . 459 . A 9 GLU HG2 . 25302 1 74 . 1 1 9 9 GLU HG3 H 1 2.121 0.003 . 2 . 361 . A 9 GLU HG3 . 25302 1 75 . 1 1 9 9 GLU C C 13 172.723 0.023 . 1 . 173 . A 9 GLU C . 25302 1 76 . 1 1 9 9 GLU CA C 13 53.456 0.086 . 1 . 174 . A 9 GLU CA . 25302 1 77 . 1 1 9 9 GLU CB C 13 27.509 0.077 . 1 . 175 . A 9 GLU CB . 25302 1 78 . 1 1 9 9 GLU CG C 13 33.592 0.018 . 1 . 456 . A 9 GLU CG . 25302 1 79 . 1 1 9 9 GLU N N 15 119.080 0.093 . 1 . 41 . A 9 GLU N . 25302 1 80 . 1 1 10 10 PRO HA H 1 4.888 0.016 . 1 . 285 . A 10 PRO HA . 25302 1 81 . 1 1 10 10 PRO HB2 H 1 2.372 0.012 . 2 . 287 . A 10 PRO HB2 . 25302 1 82 . 1 1 10 10 PRO HB3 H 1 1.623 0.011 . 2 . 290 . A 10 PRO HB3 . 25302 1 83 . 1 1 10 10 PRO HG2 H 1 1.818 0.012 . 2 . 289 . A 10 PRO HG2 . 25302 1 84 . 1 1 10 10 PRO HG3 H 1 2.010 0.009 . 2 . 288 . A 10 PRO HG3 . 25302 1 85 . 1 1 10 10 PRO HD2 H 1 3.624 0.017 . 2 . 329 . A 10 PRO HD2 . 25302 1 86 . 1 1 10 10 PRO HD3 H 1 3.649 0.02 . 2 . 286 . A 10 PRO HD3 . 25302 1 87 . 1 1 10 10 PRO C C 13 175.963 0.079 . 1 . 156 . A 10 PRO C . 25302 1 88 . 1 1 10 10 PRO CA C 13 62.124 0.035 . 1 . 158 . A 10 PRO CA . 25302 1 89 . 1 1 10 10 PRO CB C 13 32.371 0.032 . 1 . 161 . A 10 PRO CB . 25302 1 90 . 1 1 10 10 PRO CG C 13 28.169 0.05 . 1 . 187 . A 10 PRO CG . 25302 1 91 . 1 1 10 10 PRO CD C 13 50.469 0.033 . 1 . 186 . A 10 PRO CD . 25302 1 92 . 1 1 11 11 CYS H H 1 7.440 0.014 . 1 . 3 . A 11 CYS H . 25302 1 93 . 1 1 11 11 CYS HA H 1 4.394 0.012 . 1 . 284 . A 11 CYS HA . 25302 1 94 . 1 1 11 11 CYS HB2 H 1 2.884 0.016 . 2 . 283 . A 11 CYS HB2 . 25302 1 95 . 1 1 11 11 CYS HB3 H 1 2.885 0.016 . 2 . 330 . A 11 CYS HB3 . 25302 1 96 . 1 1 11 11 CYS C C 13 175.560 0.033 . 1 . 157 . A 11 CYS C . 25302 1 97 . 1 1 11 11 CYS CA C 13 55.442 0.06 . 1 . 159 . A 11 CYS CA . 25302 1 98 . 1 1 11 11 CYS CB C 13 40.671 0.113 . 1 . 160 . A 11 CYS CB . 25302 1 99 . 1 1 11 11 CYS N N 15 117.256 0.047 . 1 . 4 . A 11 CYS N . 25302 1 100 . 1 1 12 12 CYS H H 1 9.249 0.011 . 1 . 31 . A 12 CYS H . 25302 1 101 . 1 1 12 12 CYS HA H 1 4.628 0.013 . 1 . 279 . A 12 CYS HA . 25302 1 102 . 1 1 12 12 CYS HB2 H 1 3.048 0.013 . 1 . 280 . A 12 CYS HB2 . 25302 1 103 . 1 1 12 12 CYS HB3 H 1 2.551 0.012 . 1 . 281 . A 12 CYS HB3 . 25302 1 104 . 1 1 12 12 CYS C C 13 174.330 0.067 . 1 . 170 . A 12 CYS C . 25302 1 105 . 1 1 12 12 CYS CA C 13 53.235 0.058 . 1 . 171 . A 12 CYS CA . 25302 1 106 . 1 1 12 12 CYS CB C 13 40.251 0.045 . 1 . 172 . A 12 CYS CB . 25302 1 107 . 1 1 12 12 CYS N N 15 122.475 0.085 . 1 . 32 . A 12 CYS N . 25302 1 108 . 1 1 13 13 GLY H H 1 8.676 0.008 . 1 . 1 . A 13 GLY H . 25302 1 109 . 1 1 13 13 GLY HA2 H 1 3.585 0.01 . 2 . 278 . A 13 GLY HA2 . 25302 1 110 . 1 1 13 13 GLY HA3 H 1 4.545 0.014 . 2 . 277 . A 13 GLY HA3 . 25302 1 111 . 1 1 13 13 GLY C C 13 173.730 0.05 . 1 . 108 . A 13 GLY C . 25302 1 112 . 1 1 13 13 GLY CA C 13 44.775 0.108 . 1 . 107 . A 13 GLY CA . 25302 1 113 . 1 1 13 13 GLY N N 15 110.237 0.13 . 1 . 2 . A 13 GLY N . 25302 1 114 . 1 1 14 14 ARG H H 1 8.255 0.014 . 1 . 5 . A 14 ARG H . 25302 1 115 . 1 1 14 14 ARG HA H 1 4.669 0.009 . 1 . 321 . A 14 ARG HA . 25302 1 116 . 1 1 14 14 ARG HB2 H 1 1.733 0.018 . 2 . 353 . A 14 ARG HB2 . 25302 1 117 . 1 1 14 14 ARG HB3 H 1 1.835 0.019 . 2 . 352 . A 14 ARG HB3 . 25302 1 118 . 1 1 14 14 ARG HG2 H 1 1.569 0.023 . 2 . 356 . A 14 ARG HG2 . 25302 1 119 . 1 1 14 14 ARG HG3 H 1 1.473 0.027 . 2 . 355 . A 14 ARG HG3 . 25302 1 120 . 1 1 14 14 ARG HD2 H 1 3.072 0.009 . 1 . 359 . A 14 ARG HD2 . 25302 1 121 . 1 1 14 14 ARG HD3 H 1 3.072 0.009 . 1 . 358 . A 14 ARG HD3 . 25302 1 122 . 1 1 14 14 ARG HH11 H 1 7.361 0.004 . 1 . 427 . A 14 ARG HH11 . 25302 1 123 . 1 1 14 14 ARG HH12 H 1 7.505 0.002 . 1 . 629 . A 14 ARG HH12 . 25302 1 124 . 1 1 14 14 ARG HH21 H 1 6.751 0.016 . 1 . 72 . A 14 ARG HH21 . 25302 1 125 . 1 1 14 14 ARG HH22 H 1 6.602 0.017 . 1 . 25 . A 14 ARG HH22 . 25302 1 126 . 1 1 14 14 ARG C C 13 176.773 0.003 . 1 . 162 . A 14 ARG C . 25302 1 127 . 1 1 14 14 ARG CA C 13 53.641 0.026 . 1 . 163 . A 14 ARG CA . 25302 1 128 . 1 1 14 14 ARG CB C 13 31.731 0.023 . 1 . 164 . A 14 ARG CB . 25302 1 129 . 1 1 14 14 ARG CG C 13 26.855 0.072 . 1 . 354 . A 14 ARG CG . 25302 1 130 . 1 1 14 14 ARG CD C 13 43.164 0.047 . 1 . 360 . A 14 ARG CD . 25302 1 131 . 1 1 14 14 ARG N N 15 123.065 0.069 . 1 . 6 . A 14 ARG N . 25302 1 132 . 1 1 14 14 ARG NH1 N 15 84.127 0.02 . 1 . 630 . A 14 ARG NH1 . 25302 1 133 . 1 1 14 14 ARG NH2 N 15 71.603 0.053 . 1 . 73 . A 14 ARG NH2 . 25302 1 134 . 1 1 15 15 PRO HA H 1 4.223 0.009 . 1 . 271 . A 15 PRO HA . 25302 1 135 . 1 1 15 15 PRO HB2 H 1 2.272 0.009 . 2 . 274 . A 15 PRO HB2 . 25302 1 136 . 1 1 15 15 PRO HB3 H 1 1.816 0.01 . 2 . 331 . A 15 PRO HB3 . 25302 1 137 . 1 1 15 15 PRO HG2 H 1 1.860 0.01 . 2 . 276 . A 15 PRO HG2 . 25302 1 138 . 1 1 15 15 PRO HG3 H 1 1.968 0.022 . 2 . 275 . A 15 PRO HG3 . 25302 1 139 . 1 1 15 15 PRO HD2 H 1 3.591 0.013 . 2 . 273 . A 15 PRO HD2 . 25302 1 140 . 1 1 15 15 PRO HD3 H 1 3.740 0.011 . 2 . 272 . A 15 PRO HD3 . 25302 1 141 . 1 1 15 15 PRO C C 13 176.628 0.047 . 1 . 131 . A 15 PRO C . 25302 1 142 . 1 1 15 15 PRO CA C 13 65.242 0.02 . 1 . 129 . A 15 PRO CA . 25302 1 143 . 1 1 15 15 PRO CB C 13 31.726 0.033 . 1 . 130 . A 15 PRO CB . 25302 1 144 . 1 1 15 15 PRO CG C 13 27.504 0.034 . 1 . 189 . A 15 PRO CG . 25302 1 145 . 1 1 15 15 PRO CD C 13 50.882 0.036 . 1 . 188 . A 15 PRO CD . 25302 1 146 . 1 1 16 16 ASP H H 1 7.732 0.014 . 1 . 53 . A 16 ASP H . 25302 1 147 . 1 1 16 16 ASP HA H 1 4.374 0.008 . 1 . 268 . A 16 ASP HA . 25302 1 148 . 1 1 16 16 ASP HB2 H 1 2.493 0.012 . 1 . 270 . A 16 ASP HB2 . 25302 1 149 . 1 1 16 16 ASP HB3 H 1 2.848 0.008 . 1 . 269 . A 16 ASP HB3 . 25302 1 150 . 1 1 16 16 ASP C C 13 176.667 0.037 . 1 . 133 . A 16 ASP C . 25302 1 151 . 1 1 16 16 ASP CA C 13 53.356 0.047 . 1 . 76 . A 16 ASP CA . 25302 1 152 . 1 1 16 16 ASP CB C 13 39.558 0.041 . 1 . 77 . A 16 ASP CB . 25302 1 153 . 1 1 16 16 ASP N N 15 113.958 0.066 . 1 . 54 . A 16 ASP N . 25302 1 154 . 1 1 17 17 GLY H H 1 8.123 0.013 . 1 . 19 . A 17 GLY H . 25302 1 155 . 1 1 17 17 GLY HA2 H 1 3.599 0.017 . 2 . 267 . A 17 GLY HA2 . 25302 1 156 . 1 1 17 17 GLY HA3 H 1 4.158 0.017 . 2 . 266 . A 17 GLY HA3 . 25302 1 157 . 1 1 17 17 GLY C C 13 174.120 0.061 . 1 . 132 . A 17 GLY C . 25302 1 158 . 1 1 17 17 GLY CA C 13 44.601 0.087 . 1 . 75 . A 17 GLY CA . 25302 1 159 . 1 1 17 17 GLY N N 15 108.298 0.085 . 1 . 20 . A 17 GLY N . 25302 1 160 . 1 1 18 18 ALA H H 1 7.572 0.014 . 1 . 11 . A 18 ALA H . 25302 1 161 . 1 1 18 18 ALA HA H 1 4.150 0.01 . 1 . 265 . A 18 ALA HA . 25302 1 162 . 1 1 18 18 ALA HB1 H 1 1.219 0.012 . 1 . 264 . A 18 ALA HB1 . 25302 1 163 . 1 1 18 18 ALA HB2 H 1 1.219 0.012 . 1 . 264 . A 18 ALA HB2 . 25302 1 164 . 1 1 18 18 ALA HB3 H 1 1.219 0.012 . 1 . 264 . A 18 ALA HB3 . 25302 1 165 . 1 1 18 18 ALA C C 13 176.098 0.03 . 1 . 136 . A 18 ALA C . 25302 1 166 . 1 1 18 18 ALA CA C 13 52.340 0.068 . 1 . 95 . A 18 ALA CA . 25302 1 167 . 1 1 18 18 ALA CB C 13 19.226 0.055 . 1 . 94 . A 18 ALA CB . 25302 1 168 . 1 1 18 18 ALA N N 15 123.792 0.083 . 1 . 12 . A 18 ALA N . 25302 1 169 . 1 1 19 19 LYS H H 1 7.970 0.008 . 1 . 17 . A 19 LYS H . 25302 1 170 . 1 1 19 19 LYS HA H 1 5.051 0.016 . 1 . 262 . A 19 LYS HA . 25302 1 171 . 1 1 19 19 LYS HB2 H 1 1.623 0.027 . 1 . 263 . A 19 LYS HB2 . 25302 1 172 . 1 1 19 19 LYS HB3 H 1 1.547 0.015 . 1 . 333 . A 19 LYS HB3 . 25302 1 173 . 1 1 19 19 LYS HG2 H 1 1.190 0.01 . 2 . 261 . A 19 LYS HG2 . 25302 1 174 . 1 1 19 19 LYS HG3 H 1 1.359 0.014 . 2 . 260 . A 19 LYS HG3 . 25302 1 175 . 1 1 19 19 LYS HD2 H 1 1.379 0.022 . 2 . 332 . A 19 LYS HD2 . 25302 1 176 . 1 1 19 19 LYS HD3 H 1 1.465 0.023 . 2 . 259 . A 19 LYS HD3 . 25302 1 177 . 1 1 19 19 LYS HE3 H 1 2.809 0.007 . 1 . 258 . A 19 LYS HE3 . 25302 1 178 . 1 1 19 19 LYS C C 13 176.655 0.055 . 1 . 135 . A 19 LYS C . 25302 1 179 . 1 1 19 19 LYS CA C 13 54.505 0.068 . 1 . 102 . A 19 LYS CA . 25302 1 180 . 1 1 19 19 LYS CB C 13 35.815 0.065 . 1 . 103 . A 19 LYS CB . 25302 1 181 . 1 1 19 19 LYS CG C 13 24.951 0.023 . 1 . 192 . A 19 LYS CG . 25302 1 182 . 1 1 19 19 LYS CD C 13 29.239 0.089 . 1 . 191 . A 19 LYS CD . 25302 1 183 . 1 1 19 19 LYS CE C 13 42.136 0.115 . 1 . 190 . A 19 LYS CE . 25302 1 184 . 1 1 19 19 LYS N N 15 119.628 0.038 . 1 . 18 . A 19 LYS N . 25302 1 185 . 1 1 20 20 VAL H H 1 8.757 0.011 . 1 . 44 . A 20 VAL H . 25302 1 186 . 1 1 20 20 VAL HA H 1 4.617 0.01 . 1 . 256 . A 20 VAL HA . 25302 1 187 . 1 1 20 20 VAL HB H 1 1.983 0.014 . 1 . 334 . A 20 VAL HB . 25302 1 188 . 1 1 20 20 VAL HG11 H 1 0.679 0.013 . 2 . 257 . A 20 VAL HG11 . 25302 1 189 . 1 1 20 20 VAL HG12 H 1 0.679 0.013 . 2 . 257 . A 20 VAL HG12 . 25302 1 190 . 1 1 20 20 VAL HG13 H 1 0.679 0.013 . 2 . 257 . A 20 VAL HG13 . 25302 1 191 . 1 1 20 20 VAL HG21 H 1 0.609 0.01 . 2 . 335 . A 20 VAL HG21 . 25302 1 192 . 1 1 20 20 VAL HG22 H 1 0.609 0.01 . 2 . 335 . A 20 VAL HG22 . 25302 1 193 . 1 1 20 20 VAL HG23 H 1 0.609 0.01 . 2 . 335 . A 20 VAL HG23 . 25302 1 194 . 1 1 20 20 VAL C C 13 174.216 0.046 . 1 . 137 . A 20 VAL C . 25302 1 195 . 1 1 20 20 VAL CA C 13 60.059 0.06 . 1 . 100 . A 20 VAL CA . 25302 1 196 . 1 1 20 20 VAL CB C 13 36.562 0.057 . 1 . 101 . A 20 VAL CB . 25302 1 197 . 1 1 20 20 VAL CG1 C 13 21.188 0.032 . 2 . 194 . A 20 VAL CG1 . 25302 1 198 . 1 1 20 20 VAL CG2 C 13 19.055 0.031 . 2 . 193 . A 20 VAL CG2 . 25302 1 199 . 1 1 20 20 VAL N N 15 116.531 0.078 . 1 . 45 . A 20 VAL N . 25302 1 200 . 1 1 21 21 CYS H H 1 8.386 0.007 . 1 . 33 . A 21 CYS H . 25302 1 201 . 1 1 21 21 CYS HA H 1 4.852 0.013 . 1 . 253 . A 21 CYS HA . 25302 1 202 . 1 1 21 21 CYS HB2 H 1 2.513 0.022 . 1 . 255 . A 21 CYS HB2 . 25302 1 203 . 1 1 21 21 CYS HB3 H 1 3.190 0.025 . 1 . 254 . A 21 CYS HB3 . 25302 1 204 . 1 1 21 21 CYS C C 13 172.912 0.028 . 1 . 139 . A 21 CYS C . 25302 1 205 . 1 1 21 21 CYS CA C 13 55.011 0.056 . 1 . 98 . A 21 CYS CA . 25302 1 206 . 1 1 21 21 CYS CB C 13 46.324 0.071 . 1 . 99 . A 21 CYS CB . 25302 1 207 . 1 1 21 21 CYS N N 15 119.357 0.045 . 1 . 34 . A 21 CYS N . 25302 1 208 . 1 1 22 22 ASN H H 1 9.693 0.018 . 1 . 64 . A 22 ASN H . 25302 1 209 . 1 1 22 22 ASN HA H 1 4.513 0.009 . 1 . 251 . A 22 ASN HA . 25302 1 210 . 1 1 22 22 ASN HB2 H 1 2.781 0.011 . 2 . 351 . A 22 ASN HB2 . 25302 1 211 . 1 1 22 22 ASN HB3 H 1 2.775 0.011 . 2 . 252 . A 22 ASN HB3 . 25302 1 212 . 1 1 22 22 ASN HD21 H 1 6.977 0.009 . 1 . 35 . A 22 ASN HD21 . 25302 1 213 . 1 1 22 22 ASN HD22 H 1 7.764 0.015 . 1 . 27 . A 22 ASN HD22 . 25302 1 214 . 1 1 22 22 ASN C C 13 174.084 0.054 . 1 . 138 . A 22 ASN C . 25302 1 215 . 1 1 22 22 ASN CA C 13 52.542 0.06 . 1 . 140 . A 22 ASN CA . 25302 1 216 . 1 1 22 22 ASN CB C 13 37.943 0.092 . 1 . 141 . A 22 ASN CB . 25302 1 217 . 1 1 22 22 ASN N N 15 121.561 0.056 . 1 . 65 . A 22 ASN N . 25302 1 218 . 1 1 22 22 ASN ND2 N 15 114.485 0.092 . 1 . 28 . A 22 ASN ND2 . 25302 1 219 . 1 1 23 23 ASP H H 1 8.321 0.009 . 1 . 29 . A 23 ASP H . 25302 1 220 . 1 1 23 23 ASP HA H 1 4.309 0.009 . 1 . 322 . A 23 ASP HA . 25302 1 221 . 1 1 23 23 ASP HB2 H 1 2.321 0.011 . 1 . 350 . A 23 ASP HB2 . 25302 1 222 . 1 1 23 23 ASP HB3 H 1 2.321 0.011 . 1 . 349 . A 23 ASP HB3 . 25302 1 223 . 1 1 23 23 ASP C C 13 174.448 0.02 . 1 . 166 . A 23 ASP C . 25302 1 224 . 1 1 23 23 ASP CA C 13 53.330 0.035 . 1 . 168 . A 23 ASP CA . 25302 1 225 . 1 1 23 23 ASP CB C 13 40.200 0.064 . 1 . 169 . A 23 ASP CB . 25302 1 226 . 1 1 23 23 ASP N N 15 121.712 0.095 . 1 . 30 . A 23 ASP N . 25302 1 227 . 1 1 24 24 PRO HA H 1 4.365 0.009 . 1 . 247 . A 24 PRO HA . 25302 1 228 . 1 1 24 24 PRO HB2 H 1 1.475 0.01 . 2 . 248 . A 24 PRO HB2 . 25302 1 229 . 1 1 24 24 PRO HB3 H 1 1.921 0.01 . 2 . 336 . A 24 PRO HB3 . 25302 1 230 . 1 1 24 24 PRO HG2 H 1 -0.122 0.016 . 2 . 250 . A 24 PRO HG2 . 25302 1 231 . 1 1 24 24 PRO HG3 H 1 1.146 0.009 . 2 . 249 . A 24 PRO HG3 . 25302 1 232 . 1 1 24 24 PRO HD2 H 1 1.338 0.014 . 2 . 338 . A 24 PRO HD2 . 25302 1 233 . 1 1 24 24 PRO HD3 H 1 2.658 0.01 . 2 . 337 . A 24 PRO HD3 . 25302 1 234 . 1 1 24 24 PRO C C 13 174.513 0.022 . 1 . 143 . A 24 PRO C . 25302 1 235 . 1 1 24 24 PRO CA C 13 63.625 0.016 . 1 . 142 . A 24 PRO CA . 25302 1 236 . 1 1 24 24 PRO CB C 13 32.867 0.033 . 1 . 144 . A 24 PRO CB . 25302 1 237 . 1 1 24 24 PRO CG C 13 22.865 0.054 . 1 . 195 . A 24 PRO CG . 25302 1 238 . 1 1 24 24 PRO CD C 13 48.170 0.021 . 1 . 196 . A 24 PRO CD . 25302 1 239 . 1 1 25 25 TRP H H 1 8.334 0.014 . 1 . 68 . A 25 TRP H . 25302 1 240 . 1 1 25 25 TRP HA H 1 4.710 0.031 . 1 . 376 . A 25 TRP HA . 25302 1 241 . 1 1 25 25 TRP HB2 H 1 3.043 0.014 . 2 . 375 . A 25 TRP HB2 . 25302 1 242 . 1 1 25 25 TRP HB3 H 1 3.098 0.033 . 2 . 246 . A 25 TRP HB3 . 25302 1 243 . 1 1 25 25 TRP HD1 H 1 7.112 0.004 . 1 . 625 . A 25 TRP HD1 . 25302 1 244 . 1 1 25 25 TRP HE1 H 1 9.996 0.007 . 1 . 384 . A 25 TRP HE1 . 25302 1 245 . 1 1 25 25 TRP HE3 H 1 7.403 0.000 . 1 . 626 . A 25 TRP HE3 . 25302 1 246 . 1 1 25 25 TRP HZ2 H 1 7.420 0.023 . 1 . 385 . A 25 TRP HZ2 . 25302 1 247 . 1 1 25 25 TRP HZ3 H 1 7.096 0.000 . 1 . 389 . A 25 TRP HZ3 . 25302 1 248 . 1 1 25 25 TRP HH2 H 1 7.107 0.000 . 1 . 388 . A 25 TRP HH2 . 25302 1 249 . 1 1 25 25 TRP C C 13 174.307 0.027 . 1 . 113 . A 25 TRP C . 25302 1 250 . 1 1 25 25 TRP CA C 13 56.733 0.059 . 1 . 111 . A 25 TRP CA . 25302 1 251 . 1 1 25 25 TRP CB C 13 30.051 0.158 . 1 . 112 . A 25 TRP CB . 25302 1 252 . 1 1 25 25 TRP CD1 C 13 124.591 0.000 . 1 . 628 . A 25 TRP CD1 . 25302 1 253 . 1 1 25 25 TRP CE3 C 13 114.875 0.000 . 1 . 627 . A 25 TRP CE3 . 25302 1 254 . 1 1 25 25 TRP CZ2 C 13 114.959 0.000 . 1 . 386 . A 25 TRP CZ2 . 25302 1 255 . 1 1 25 25 TRP CZ3 C 13 121.817 0.000 . 1 . 390 . A 25 TRP CZ3 . 25302 1 256 . 1 1 25 25 TRP CH2 C 13 124.591 0.000 . 1 . 387 . A 25 TRP CH2 . 25302 1 257 . 1 1 25 25 TRP N N 15 125.765 0.051 . 1 . 69 . A 25 TRP N . 25302 1 258 . 1 1 25 25 TRP NE1 N 15 128.633 0.049 . 1 . 52 . A 25 TRP NE1 . 25302 1 259 . 1 1 26 26 VAL H H 1 8.952 0.014 . 1 . 46 . A 26 VAL H . 25302 1 260 . 1 1 26 26 VAL HA H 1 4.371 0.01 . 1 . 243 . A 26 VAL HA . 25302 1 261 . 1 1 26 26 VAL HB H 1 1.871 0.009 . 1 . 244 . A 26 VAL HB . 25302 1 262 . 1 1 26 26 VAL HG11 H 1 0.800 0.012 . 2 . 245 . A 26 VAL HG11 . 25302 1 263 . 1 1 26 26 VAL HG12 H 1 0.800 0.012 . 2 . 245 . A 26 VAL HG12 . 25302 1 264 . 1 1 26 26 VAL HG13 H 1 0.800 0.012 . 2 . 245 . A 26 VAL HG13 . 25302 1 265 . 1 1 26 26 VAL HG21 H 1 0.737 0.015 . 2 . 339 . A 26 VAL HG21 . 25302 1 266 . 1 1 26 26 VAL HG22 H 1 0.737 0.015 . 2 . 339 . A 26 VAL HG22 . 25302 1 267 . 1 1 26 26 VAL HG23 H 1 0.737 0.015 . 2 . 339 . A 26 VAL HG23 . 25302 1 268 . 1 1 26 26 VAL C C 13 174.295 0.074 . 1 . 318 . A 26 VAL C . 25302 1 269 . 1 1 26 26 VAL CA C 13 59.163 0.062 . 1 . 93 . A 26 VAL CA . 25302 1 270 . 1 1 26 26 VAL CB C 13 35.278 0.034 . 1 . 92 . A 26 VAL CB . 25302 1 271 . 1 1 26 26 VAL CG1 C 13 21.333 0.018 . 2 . 198 . A 26 VAL CG1 . 25302 1 272 . 1 1 26 26 VAL CG2 C 13 19.531 0.062 . 2 . 197 . A 26 VAL CG2 . 25302 1 273 . 1 1 26 26 VAL N N 15 114.147 0.108 . 1 . 47 . A 26 VAL N . 25302 1 274 . 1 1 27 27 CYS H H 1 8.747 0.006 . 1 . 42 . A 27 CYS H . 25302 1 275 . 1 1 27 27 CYS HA H 1 4.365 0.015 . 1 . 242 . A 27 CYS HA . 25302 1 276 . 1 1 27 27 CYS HB2 H 1 2.609 0.015 . 1 . 241 . A 27 CYS HB2 . 25302 1 277 . 1 1 27 27 CYS HB3 H 1 2.779 0.014 . 1 . 240 . A 27 CYS HB3 . 25302 1 278 . 1 1 27 27 CYS C C 13 174.268 0.099 . 1 . 145 . A 27 CYS C . 25302 1 279 . 1 1 27 27 CYS CA C 13 56.656 0.052 . 1 . 90 . A 27 CYS CA . 25302 1 280 . 1 1 27 27 CYS CB C 13 39.867 0.043 . 1 . 91 . A 27 CYS CB . 25302 1 281 . 1 1 27 27 CYS N N 15 122.366 0.187 . 1 . 43 . A 27 CYS N . 25302 1 282 . 1 1 28 28 ILE H H 1 8.763 0.017 . 1 . 13 . A 28 ILE H . 25302 1 283 . 1 1 28 28 ILE HA H 1 4.132 0.014 . 1 . 234 . A 28 ILE HA . 25302 1 284 . 1 1 28 28 ILE HB H 1 2.284 0.018 . 1 . 235 . A 28 ILE HB . 25302 1 285 . 1 1 28 28 ILE HG12 H 1 1.217 0.021 . 2 . 238 . A 28 ILE HG12 . 25302 1 286 . 1 1 28 28 ILE HG13 H 1 1.581 0.011 . 2 . 236 . A 28 ILE HG13 . 25302 1 287 . 1 1 28 28 ILE HG21 H 1 0.886 0.013 . 1 . 237 . A 28 ILE HG21 . 25302 1 288 . 1 1 28 28 ILE HG22 H 1 0.886 0.013 . 1 . 237 . A 28 ILE HG22 . 25302 1 289 . 1 1 28 28 ILE HG23 H 1 0.886 0.013 . 1 . 237 . A 28 ILE HG23 . 25302 1 290 . 1 1 28 28 ILE HD11 H 1 0.596 0.011 . 1 . 239 . A 28 ILE HD11 . 25302 1 291 . 1 1 28 28 ILE HD12 H 1 0.596 0.011 . 1 . 239 . A 28 ILE HD12 . 25302 1 292 . 1 1 28 28 ILE HD13 H 1 0.596 0.011 . 1 . 239 . A 28 ILE HD13 . 25302 1 293 . 1 1 28 28 ILE C C 13 177.492 0.031 . 1 . 147 . A 28 ILE C . 25302 1 294 . 1 1 28 28 ILE CA C 13 58.495 0.086 . 1 . 89 . A 28 ILE CA . 25302 1 295 . 1 1 28 28 ILE CB C 13 34.518 0.104 . 1 . 88 . A 28 ILE CB . 25302 1 296 . 1 1 28 28 ILE CG1 C 13 26.518 0.112 . 1 . 201 . A 28 ILE CG1 . 25302 1 297 . 1 1 28 28 ILE CG2 C 13 17.604 0.045 . 1 . 202 . A 28 ILE CG2 . 25302 1 298 . 1 1 28 28 ILE CD1 C 13 9.243 0.069 . 1 . 374 . A 28 ILE CD1 . 25302 1 299 . 1 1 28 28 ILE N N 15 133.803 0.079 . 1 . 14 . A 28 ILE N . 25302 1 300 . 1 1 29 29 LEU H H 1 8.452 0.009 . 1 . 21 . A 29 LEU H . 25302 1 301 . 1 1 29 29 LEU HA H 1 3.867 0.011 . 1 . 229 . A 29 LEU HA . 25302 1 302 . 1 1 29 29 LEU HB2 H 1 1.689 0.014 . 1 . 230 . A 29 LEU HB2 . 25302 1 303 . 1 1 29 29 LEU HB3 H 1 1.442 0.01 . 1 . 231 . A 29 LEU HB3 . 25302 1 304 . 1 1 29 29 LEU HG H 1 1.634 0.016 . 1 . 340 . A 29 LEU HG . 25302 1 305 . 1 1 29 29 LEU HD11 H 1 0.853 0.011 . 2 . 232 . A 29 LEU HD11 . 25302 1 306 . 1 1 29 29 LEU HD12 H 1 0.853 0.011 . 2 . 232 . A 29 LEU HD12 . 25302 1 307 . 1 1 29 29 LEU HD13 H 1 0.853 0.011 . 2 . 232 . A 29 LEU HD13 . 25302 1 308 . 1 1 29 29 LEU HD21 H 1 0.742 0.012 . 2 . 233 . A 29 LEU HD21 . 25302 1 309 . 1 1 29 29 LEU HD22 H 1 0.742 0.012 . 2 . 233 . A 29 LEU HD22 . 25302 1 310 . 1 1 29 29 LEU HD23 H 1 0.742 0.012 . 2 . 233 . A 29 LEU HD23 . 25302 1 311 . 1 1 29 29 LEU C C 13 179.282 0.076 . 1 . 146 . A 29 LEU C . 25302 1 312 . 1 1 29 29 LEU CA C 13 58.044 0.055 . 1 . 87 . A 29 LEU CA . 25302 1 313 . 1 1 29 29 LEU CB C 13 41.222 0.046 . 1 . 86 . A 29 LEU CB . 25302 1 314 . 1 1 29 29 LEU CG C 13 26.975 0.036 . 1 . 203 . A 29 LEU CG . 25302 1 315 . 1 1 29 29 LEU CD1 C 13 24.797 0.041 . 2 . 204 . A 29 LEU CD1 . 25302 1 316 . 1 1 29 29 LEU CD2 C 13 22.856 0.017 . 2 . 205 . A 29 LEU CD2 . 25302 1 317 . 1 1 29 29 LEU N N 15 128.360 0.05 . 1 . 22 . A 29 LEU N . 25302 1 318 . 1 1 30 30 THR H H 1 7.589 0.012 . 1 . 61 . A 30 THR H . 25302 1 319 . 1 1 30 30 THR HA H 1 3.929 0.01 . 1 . 226 . A 30 THR HA . 25302 1 320 . 1 1 30 30 THR HB H 1 4.081 0.01 . 1 . 228 . A 30 THR HB . 25302 1 321 . 1 1 30 30 THR HG21 H 1 1.155 0.011 . 1 . 227 . A 30 THR HG21 . 25302 1 322 . 1 1 30 30 THR HG22 H 1 1.155 0.011 . 1 . 227 . A 30 THR HG22 . 25302 1 323 . 1 1 30 30 THR HG23 H 1 1.155 0.011 . 1 . 227 . A 30 THR HG23 . 25302 1 324 . 1 1 30 30 THR C C 13 175.393 0.036 . 1 . 148 . A 30 THR C . 25302 1 325 . 1 1 30 30 THR CA C 13 64.119 0.06 . 1 . 85 . A 30 THR CA . 25302 1 326 . 1 1 30 30 THR CB C 13 67.994 0.064 . 1 . 84 . A 30 THR CB . 25302 1 327 . 1 1 30 30 THR CG2 C 13 22.238 0.078 . 1 . 206 . A 30 THR CG2 . 25302 1 328 . 1 1 30 30 THR N N 15 108.140 0.059 . 1 . 62 . A 30 THR N . 25302 1 329 . 1 1 31 31 SER H H 1 7.002 0.02 . 1 . 36 . A 31 SER H . 25302 1 330 . 1 1 31 31 SER HA H 1 4.446 0.01 . 1 . 223 . A 31 SER HA . 25302 1 331 . 1 1 31 31 SER HB2 H 1 3.590 0.009 . 1 . 225 . A 31 SER HB2 . 25302 1 332 . 1 1 31 31 SER HB3 H 1 3.692 0.009 . 1 . 224 . A 31 SER HB3 . 25302 1 333 . 1 1 31 31 SER C C 13 174.912 0.085 . 1 . 316 . A 31 SER C . 25302 1 334 . 1 1 31 31 SER CA C 13 56.859 0.075 . 1 . 83 . A 31 SER CA . 25302 1 335 . 1 1 31 31 SER CB C 13 64.760 0.102 . 1 . 82 . A 31 SER CB . 25302 1 336 . 1 1 31 31 SER N N 15 112.240 0.096 . 1 . 37 . A 31 SER N . 25302 1 337 . 1 1 32 32 SER H H 1 8.558 0.013 . 1 . 50 . A 32 SER H . 25302 1 338 . 1 1 32 32 SER HA H 1 3.604 0.01 . 1 . 216 . A 32 SER HA . 25302 1 339 . 1 1 32 32 SER HB2 H 1 3.696 0.014 . 1 . 341 . A 32 SER HB2 . 25302 1 340 . 1 1 32 32 SER HB3 H 1 4.153 0.007 . 1 . 342 . A 32 SER HB3 . 25302 1 341 . 1 1 32 32 SER C C 13 174.998 0.031 . 1 . 317 . A 32 SER C . 25302 1 342 . 1 1 32 32 SER CA C 13 59.523 0.069 . 1 . 81 . A 32 SER CA . 25302 1 343 . 1 1 32 32 SER CB C 13 62.111 0.083 . 1 . 80 . A 32 SER CB . 25302 1 344 . 1 1 32 32 SER N N 15 118.529 0.051 . 1 . 51 . A 32 SER N . 25302 1 345 . 1 1 33 33 ARG H H 1 7.215 0.023 . 1 . 48 . A 33 ARG H . 25302 1 346 . 1 1 33 33 ARG HA H 1 4.824 0.016 . 1 . 212 . A 33 ARG HA . 25302 1 347 . 1 1 33 33 ARG HB2 H 1 1.420 0.03 . 1 . 344 . A 33 ARG HB2 . 25302 1 348 . 1 1 33 33 ARG HB3 H 1 1.334 0.023 . 1 . 343 . A 33 ARG HB3 . 25302 1 349 . 1 1 33 33 ARG HG2 H 1 1.234 0.009 . 2 . 215 . A 33 ARG HG2 . 25302 1 350 . 1 1 33 33 ARG HG3 H 1 1.395 0.015 . 2 . 214 . A 33 ARG HG3 . 25302 1 351 . 1 1 33 33 ARG HD3 H 1 2.812 0.017 . 1 . 213 . A 33 ARG HD3 . 25302 1 352 . 1 1 33 33 ARG HE H 1 7.014 0.019 . 1 . 421 . A 33 ARG HE . 25302 1 353 . 1 1 33 33 ARG HH11 H 1 7.029 0.022 . 1 . 631 . A 33 ARG HH11 . 25302 1 354 . 1 1 33 33 ARG HH12 H 1 6.884 0.023 . 1 . 632 . A 33 ARG HH12 . 25302 1 355 . 1 1 33 33 ARG C C 13 175.115 0.107 . 1 . 314 . A 33 ARG C . 25302 1 356 . 1 1 33 33 ARG CA C 13 53.420 0.065 . 1 . 78 . A 33 ARG CA . 25302 1 357 . 1 1 33 33 ARG CB C 13 34.536 0.055 . 1 . 79 . A 33 ARG CB . 25302 1 358 . 1 1 33 33 ARG CG C 13 26.820 0.05 . 1 . 208 . A 33 ARG CG . 25302 1 359 . 1 1 33 33 ARG CD C 13 43.267 0.069 . 1 . 207 . A 33 ARG CD . 25302 1 360 . 1 1 33 33 ARG N N 15 117.830 0.655 . 1 . 49 . A 33 ARG N . 25302 1 361 . 1 1 33 33 ARG NH1 N 15 84.509 0.026 . 1 . 419 . A 33 ARG NH1 . 25302 1 362 . 1 1 34 34 CYS H H 1 8.284 0.019 . 1 . 15 . A 34 CYS H . 25302 1 363 . 1 1 34 34 CYS HA H 1 5.060 0.013 . 1 . 211 . A 34 CYS HA . 25302 1 364 . 1 1 34 34 CYS HB2 H 1 3.019 0.029 . 1 . 222 . A 34 CYS HB2 . 25302 1 365 . 1 1 34 34 CYS HB3 H 1 2.239 0.016 . 1 . 220 . A 34 CYS HB3 . 25302 1 366 . 1 1 34 34 CYS C C 13 175.041 0.047 . 1 . 315 . A 34 CYS C . 25302 1 367 . 1 1 34 34 CYS CA C 13 53.695 0.053 . 1 . 177 . A 34 CYS CA . 25302 1 368 . 1 1 34 34 CYS CB C 13 41.109 0.101 . 1 . 106 . A 34 CYS CB . 25302 1 369 . 1 1 34 34 CYS N N 15 120.813 0.093 . 1 . 16 . A 34 CYS N . 25302 1 370 . 1 1 35 35 GLU H H 1 9.226 0.016 . 1 . 70 . A 35 GLU H . 25302 1 371 . 1 1 35 35 GLU HA H 1 4.755 0.015 . 1 . 219 . A 35 GLU HA . 25302 1 372 . 1 1 35 35 GLU HB2 H 1 2.041 0.002 . 2 . 218 . A 35 GLU HB2 . 25302 1 373 . 1 1 35 35 GLU HB3 H 1 2.341 0.006 . 2 . 217 . A 35 GLU HB3 . 25302 1 374 . 1 1 35 35 GLU C C 13 175.069 0.084 . 1 . 152 . A 35 GLU C . 25302 1 375 . 1 1 35 35 GLU CA C 13 54.341 0.000 . 1 . 457 . A 35 GLU CA . 25302 1 376 . 1 1 35 35 GLU CB C 13 33.163 0.078 . 1 . 115 . A 35 GLU CB . 25302 1 377 . 1 1 35 35 GLU CG C 13 37.845 0.000 . 1 . 209 . A 35 GLU CG . 25302 1 378 . 1 1 35 35 GLU N N 15 123.396 0.187 . 1 . 71 . A 35 GLU N . 25302 1 379 . 1 1 36 36 ASN H H 1 8.540 0.011 . 1 . 38 . A 36 ASN H . 25302 1 380 . 1 1 36 36 ASN HA H 1 5.089 0.011 . 1 . 323 . A 36 ASN HA . 25302 1 381 . 1 1 36 36 ASN HB2 H 1 2.679 0.011 . 2 . 325 . A 36 ASN HB2 . 25302 1 382 . 1 1 36 36 ASN HB3 H 1 2.864 0.008 . 2 . 324 . A 36 ASN HB3 . 25302 1 383 . 1 1 36 36 ASN HD21 H 1 6.922 0.011 . 1 . 63 . A 36 ASN HD21 . 25302 1 384 . 1 1 36 36 ASN HD22 H 1 7.708 0.013 . 1 . 59 . A 36 ASN HD22 . 25302 1 385 . 1 1 36 36 ASN C C 13 172.567 0.024 . 1 . 153 . A 36 ASN C . 25302 1 386 . 1 1 36 36 ASN CA C 13 52.454 0.061 . 1 . 154 . A 36 ASN CA . 25302 1 387 . 1 1 36 36 ASN CB C 13 38.398 0.182 . 1 . 155 . A 36 ASN CB . 25302 1 388 . 1 1 36 36 ASN N N 15 118.081 0.089 . 1 . 39 . A 36 ASN N . 25302 1 389 . 1 1 36 36 ASN ND2 N 15 113.033 0.029 . 1 . 60 . A 36 ASN ND2 . 25302 1 390 . 1 1 37 37 PRO HA H 1 4.174 0.009 . 1 . 372 . A 37 PRO HA . 25302 1 391 . 1 1 37 37 PRO HB2 H 1 2.088 0.011 . 2 . 369 . A 37 PRO HB2 . 25302 1 392 . 1 1 37 37 PRO HB3 H 1 1.853 0.006 . 2 . 370 . A 37 PRO HB3 . 25302 1 393 . 1 1 37 37 PRO HG2 H 1 1.913 0.01 . 2 . 367 . A 37 PRO HG2 . 25302 1 394 . 1 1 37 37 PRO HG3 H 1 1.914 0.011 . 2 . 366 . A 37 PRO HG3 . 25302 1 395 . 1 1 37 37 PRO HD2 H 1 3.783 0.013 . 1 . 365 . A 37 PRO HD2 . 25302 1 396 . 1 1 37 37 PRO HD3 H 1 3.783 0.013 . 1 . 364 . A 37 PRO HD3 . 25302 1 397 . 1 1 37 37 PRO C C 13 180.257 0.015 . 1 . 381 . A 37 PRO C . 25302 1 398 . 1 1 37 37 PRO CA C 13 64.432 0.023 . 1 . 373 . A 37 PRO CA . 25302 1 399 . 1 1 37 37 PRO CB C 13 31.865 0.068 . 1 . 371 . A 37 PRO CB . 25302 1 400 . 1 1 37 37 PRO CG C 13 27.124 0.026 . 1 . 368 . A 37 PRO CG . 25302 1 401 . 1 1 37 37 PRO CD C 13 50.290 0.037 . 1 . 363 . A 37 PRO CD . 25302 1 stop_ save_