data_4020 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4020 _Entry.Title ; Solution Structure of the Immunodominant Region of Protein G of Bovine Respiratory Syncytial Virus ; _Entry.Type . _Entry.Version_type update _Entry.Submission_date 1996-10-21 _Entry.Accession_date 1997-04-24 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Jurgen Doreleijers . F. . 4020 2 Johannes Langedijk . PM. . 4020 3 Karl Herd . . . 4020 4 Rolf Boelens . . . 4020 5 Johan Rullmann . AC. . 4020 6 Wim Schaaper . M. . 4020 7 Jan 'van Oirschot' . T. . 4020 8 Robert Kaptein . . . 4020 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4020 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 213 4020 '13C chemical shifts' 73 4020 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 . . 2003-01-02 . correction author 'Correction of typos.' 4020 2 . . 1999-10-16 . reformat BMRB 'Format updated to NMR-STAR version 2.1.' 4020 3 . . 1997-05-07 . original author 'original release.' 4020 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4020 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 97098087 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation ; Doreleijers, J.F., Langedijk, J.P.M., Herd, K., Boelens, R., Rullmann, J.A.C., Schaaper, W. M., van Oirschot, J.T., and Kaptein, R., "Solution Structure of the Immunodominant Region of Protein G of Bovine Respiratory Syncytial Virus," Biochemistry 35, 14684-14688 (1996). ; _Citation.Title ; Solution Structure of the Immunodominant Region of Protein G of Bovine Respiratory Syncytial Virus ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 35 _Citation.Journal_issue 47 _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 14684 _Citation.Page_last 14688 _Citation.Year 1996 _Citation.Details ; ABSTRACT The three-dimensional solution structure of the immunodominant central conserved region of the attachment protein G (BRSV-G) of bovine respiratory syncytial virus has been determined by nuclear magnetic resonance (NMR) spectroscopy. In the 32-residue peptide studied, 19 residues form a small rigid core composed of two short helices, connected by a type I' turn, and linked by two disulfide bridges. This unique fold is among the smallest stable tertiary structures known and could therefore serve as an ideal building block for the design of de novo proteins and as a test case for modeling studies. A characteristic hydrophobic pocket, lined by conserved residues lies at the surface of the peptide and may play a role in receptor binding. This work provides a structural basis for further peptide vaccine development against the severe diseases associated with the respiratory syncytial viruses both in cattle and man. Bovine respiratory syncytial virus (BRSV) accounts for a high proportion of morbidity and mortality in cattle (Stott & Taylor, 1985; Baker et al., 1986) resulting in considerable economic losses. Furthermore, human RSV (HRSV) is a major cause of serious respiratory infections including bronchiolitis and pneumonia in infants and young children: these conditions are responsible for almost 100,000 hospitalizations yearly in the USA alone (Heilman, 1990). The development of efficacious vaccines against HRSV infections has a very high priority according to the World Health Organization (World Health Organization, 1995), and has lately received much attention (Hall, 1994; McIntosh & Chanock, 1990). Respiratory syncytial virus carries two glycoproteins on its surface: the fusion protein F and the attachment protein G. The latter is an integral membrane protein and is functionally distinct from other viral attachment proteins. The focus of the present study is the small conserved hydrophobic domain (Figure 1) that is located in the ectodomain and is presumably flanked in the intact protein G by two extended mucin-like regions (Langedijk et al., 1996b). This domain contains four conserved cysteines which form two disulfide bridges. Peptides based on this domain were found to be immunodominant in protein G of both HRSV (Norrby et al., 1987; Ekerlind-Stopner et al., 1990) and BRSV (Langedijk et al., 1996b); they can be used as antigens in highly specific and sensitive immunoassays (Langedijk et al., 1996a) and have conferred protection against HRSV challenge in mice (Trudel et al., 1991). We have studied a 32-residue synthetic peptide representing the conserved central region of protein G of BRSV using two-dimensional (2D) NMR, distance geometry (DG), and restrained molecular dynamics (RMD). ; 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 Jurgen Doreleijers . F. . 4020 1 2 Johannes Langedijk . PM. . 4020 1 3 Karl Herd . . . 4020 1 4 Rolf Boelens . . . 4020 1 5 Johan Rullmann . AC. . 4020 1 6 Wim Schaaper . M. . 4020 1 7 Jan 'van Oirschot' . T. . 4020 1 8 Robert Kaptein . . . 4020 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'respiratory Syncytial virus' 4020 1 Peptides 4020 1 glycoproteins 4020 1 Pneumoviruses 4020 1 virus 4020 1 synthetic 4020 1 NMR 4020 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_BRSV-G _Assembly.Sf_category assembly _Assembly.Sf_framecode system_BRSV-G _Assembly.Entry_ID 4020 _Assembly.ID 1 _Assembly.Name 'Bovine Syncytial Respiratory Virus-G' _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 'fully oxidized' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4020 1 stop_ 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 BRSV-G 1 $BRSV-G . . . native . . . . . 4020 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 BRSV-G 1 CYS 16 16 SG . 1 BRSV-G 1 CYS 29 29 SG 1 BRSV-G 173 CYS SG 1 BRSV-G 186 CYS SG 4020 1 2 disulfide single . 1 BRSV-G 1 CYS 19 19 SG . 1 BRSV-G 1 CYS 25 25 SG 1 BRSV-G 176 CYS SG 1 BRSV-G 182 CYS SG 4020 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 16 16 HG . 173 CYS HG 4020 1 2 . 1 1 CYS 19 19 HG . 176 CYS HG 4020 1 3 . 1 1 CYS 25 25 HG . 182 CYS HG 4020 1 4 . 1 1 CYS 29 29 HG . 186 CYS HG 4020 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1brv . 'Protein G Of Bovine Respiratory Syncytial Virus' . . . . 4020 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Bovine Syncytial Respiratory Virus-G' system 4020 1 BRSV-G abbreviation 4020 1 stop_ loop_ _Atom_type.ID _Atom_type.Symbol _Atom_type.Atomic_number _Atom_type.Isotope_number _Atom_type.Oxidation_number _Atom_type.Paramagnetic _Atom_type.Electron_configuration _Atom_type.Unpaired_electron_number _Atom_type.Atomic_mass _Atom_type.Van_der_Vaals_radii _Atom_type.Entry_ID _Atom_type.Assembly_ID 1 . . 1 . . . . . . 4020 1 . . . 1 . . . . . . 4020 1 . . . 1 . . . . . . 4020 1 . . . 1 . . . . . . 4020 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BRSV-G _Entity.Sf_category entity _Entity.Sf_framecode BRSV-G _Entity.Entry_ID 4020 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Bovine Syncytial Respiratory Virus-G' _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 ; NHQDHNNFQTLPYVPCSTCE GNLACLSLCHIE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 32 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3600 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details ; Studied peptide was 32 AA in size. The NMR models of the 19 AA forming the structured part (171-189) are submitted to the PDB. ; _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 1BRV . "Solution Nmr Structure Of The Immunodominant Region Of Protein G Of Bovine Respiratory Syncytial Virus, 48 Structures" . . . . . 100.00 32 100.00 100.00 8.02e-14 . . . . 4020 1 2 no GB AAA42810 . "G protein [Bovine respiratory syncytial virus]" . . . . . 100.00 257 100.00 100.00 1.74e-14 . . . . 4020 1 3 no GB AAF22721 . "glycoprotein, partial [Bovine respiratory syncytial virus]" . . . . . 100.00 106 100.00 100.00 7.59e-15 . . . . 4020 1 4 no SP P22261 . "RecName: Full=Major surface glycoprotein G; AltName: Full=Attachment glycoprotein G; AltName: Full=Membrane-bound glycoprotein;" . . . . . 100.00 257 100.00 100.00 1.74e-14 . . . . 4020 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Bovine Syncytial Respiratory Virus-G' common 4020 1 BRSV-G abbreviation 4020 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 1 158 ASN . 4020 1 2 159 HIS . 4020 1 3 160 GLN . 4020 1 4 161 ASP . 4020 1 5 162 HIS . 4020 1 6 163 ASN . 4020 1 7 164 ASN . 4020 1 8 165 PHE . 4020 1 9 166 GLN . 4020 1 10 167 THR . 4020 1 11 168 LEU . 4020 1 12 169 PRO . 4020 1 13 170 TYR . 4020 1 14 171 VAL . 4020 1 15 172 PRO . 4020 1 16 173 CYS . 4020 1 17 174 SER . 4020 1 18 175 THR . 4020 1 19 176 CYS . 4020 1 20 177 GLU . 4020 1 21 178 GLY . 4020 1 22 179 ASN . 4020 1 23 180 LEU . 4020 1 24 181 ALA . 4020 1 25 182 CYS . 4020 1 26 183 LEU . 4020 1 27 184 SER . 4020 1 28 185 LEU . 4020 1 29 186 CYS . 4020 1 30 187 HIS . 4020 1 31 188 ILE . 4020 1 32 189 GLU . 4020 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 . ASN 1 1 4020 1 . HIS 2 2 4020 1 . GLN 3 3 4020 1 . ASP 4 4 4020 1 . HIS 5 5 4020 1 . ASN 6 6 4020 1 . ASN 7 7 4020 1 . PHE 8 8 4020 1 . GLN 9 9 4020 1 . THR 10 10 4020 1 . LEU 11 11 4020 1 . PRO 12 12 4020 1 . TYR 13 13 4020 1 . VAL 14 14 4020 1 . PRO 15 15 4020 1 . CYS 16 16 4020 1 . SER 17 17 4020 1 . THR 18 18 4020 1 . CYS 19 19 4020 1 . GLU 20 20 4020 1 . GLY 21 21 4020 1 . ASN 22 22 4020 1 . LEU 23 23 4020 1 . ALA 24 24 4020 1 . CYS 25 25 4020 1 . LEU 26 26 4020 1 . SER 27 27 4020 1 . LEU 28 28 4020 1 . CYS 29 29 4020 1 . HIS 30 30 4020 1 . ILE 31 31 4020 1 . GLU 32 32 4020 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 4020 _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 $BRSV-G . 11246 . . . 'Bovine Respiratory Syncytial Virus' . . Viruses . . . 391-2 . . . . . . . . . . . . . . . . . . . . 4020 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 4020 _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 $BRSV-G . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4020 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Sample.Sf_category sample _Sample.Sf_framecode sample_one _Sample.Entry_ID 4020 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Bovine Syncytial Respiratory Virus-G' . . . 1 $BRSV-G . . 6.1 . . mM . . . . 4020 1 2 TSP . . . . . . . . . . mM . . . . 4020 1 3 NaN3 . . . . . . . . . . mM . . . . 4020 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_one _Sample_condition_list.Entry_ID 4020 _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 pH 4.6 . na 4020 1 temperature 285 . K 4020 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_one _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_one _NMR_spectrometer.Entry_ID 4020 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4020 _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 NMR_spectrometer_one Bruker AMX . 600 . . . 4020 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 4020 _Experiment_list.ID 1 _Experiment_list.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4020 _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 H 1 TSP 'methyl protons' . . . . ppm -0.01 internal direct . . . . . . pH 0.005 . . 4020 1 C 13 TSP 'methyl carbons' . . . . ppm -0.12 internal direct . . . . . . pH 0.030 . . 4020 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_one _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_one _Assigned_chem_shift_list.Entry_ID 4020 _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_one _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_one . 4020 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 ASN H H 1 8.32 0.005 . 1 . . . . . . . . 4020 1 2 . 1 1 1 1 ASN HA H 1 4.69 0.005 . 1 . . . . . . . . 4020 1 3 . 1 1 1 1 ASN HB2 H 1 2.91 0.005 . 2 . . . . . . . . 4020 1 4 . 1 1 1 1 ASN HB3 H 1 2.83 0.005 . 2 . . . . . . . . 4020 1 5 . 1 1 1 1 ASN CB C 13 38.6 0.05 . 1 . . . . . . . . 4020 1 6 . 1 1 1 1 ASN HD21 H 1 7.6 0.005 . 2 . . . . . . . . 4020 1 7 . 1 1 1 1 ASN HD22 H 1 6.95 0.005 . 2 . . . . . . . . 4020 1 8 . 1 1 2 2 HIS H H 1 8.58 0.005 . 1 . . . . . . . . 4020 1 9 . 1 1 2 2 HIS HA H 1 4.68 0.005 . 1 . . . . . . . . 4020 1 10 . 1 1 2 2 HIS HB2 H 1 3.3 0.005 . 2 . . . . . . . . 4020 1 11 . 1 1 2 2 HIS HB3 H 1 3.17 0.005 . 2 . . . . . . . . 4020 1 12 . 1 1 2 2 HIS CB C 13 28.8 0.05 . 1 . . . . . . . . 4020 1 13 . 1 1 2 2 HIS HD2 H 1 7.28 0.005 . 1 . . . . . . . . 4020 1 14 . 1 1 2 2 HIS HE1 H 1 8.59 0.005 . 1 . . . . . . . . 4020 1 15 . 1 1 3 3 GLN H H 1 8.64 0.005 . 1 . . . . . . . . 4020 1 16 . 1 1 3 3 GLN HA H 1 4.3 0.005 . 1 . . . . . . . . 4020 1 17 . 1 1 3 3 GLN HB2 H 1 2.09 0.005 . 2 . . . . . . . . 4020 1 18 . 1 1 3 3 GLN HB3 H 1 2.00 0.005 . 2 . . . . . . . . 4020 1 19 . 1 1 3 3 GLN CA C 13 56.3 0.05 . 1 . . . . . . . . 4020 1 20 . 1 1 3 3 GLN CB C 13 30.4 0.05 . 1 . . . . . . . . 4020 1 21 . 1 1 3 3 GLN HG2 H 1 2.36 0.005 . 1 . . . . . . . . 4020 1 22 . 1 1 3 3 GLN HG3 H 1 2.36 0.005 . 1 . . . . . . . . 4020 1 23 . 1 1 3 3 GLN CG C 13 36.1 0.05 . 1 . . . . . . . . 4020 1 24 . 1 1 3 3 GLN HE21 H 1 7.68 0.005 . 2 . . . . . . . . 4020 1 25 . 1 1 3 3 GLN HE22 H 1 7.2 0.005 . 2 . . . . . . . . 4020 1 26 . 1 1 4 4 ASP H H 1 8.51 0.005 . 1 . . . . . . . . 4020 1 27 . 1 1 4 4 ASP HA H 1 4.55 0.005 . 1 . . . . . . . . 4020 1 28 . 1 1 4 4 ASP HB2 H 1 2.68 0.005 . 2 . . . . . . . . 4020 1 29 . 1 1 4 4 ASP HB3 H 1 2.62 0.005 . 2 . . . . . . . . 4020 1 30 . 1 1 4 4 ASP CA C 13 54.4 0.05 . 1 . . . . . . . . 4020 1 31 . 1 1 4 4 ASP CB C 13 41.3 0.05 . 1 . . . . . . . . 4020 1 32 . 1 1 5 5 HIS H H 1 8.74 0.005 . 1 . . . . . . . . 4020 1 33 . 1 1 5 5 HIS HA H 1 4.68 0.005 . 1 . . . . . . . . 4020 1 34 . 1 1 5 5 HIS HB2 H 1 3.3 0.005 . 2 . . . . . . . . 4020 1 35 . 1 1 5 5 HIS HB3 H 1 3.18 0.005 . 2 . . . . . . . . 4020 1 36 . 1 1 5 5 HIS CB C 13 28.8 0.05 . 1 . . . . . . . . 4020 1 37 . 1 1 5 5 HIS HD2 H 1 7.27 0.005 . 1 . . . . . . . . 4020 1 38 . 1 1 5 5 HIS HE1 H 1 8.69 0.005 . 1 . . . . . . . . 4020 1 39 . 1 1 6 6 ASN H H 1 8.58 0.005 . 1 . . . . . . . . 4020 1 40 . 1 1 6 6 ASN HA H 1 4.64 0.005 . 1 . . . . . . . . 4020 1 41 . 1 1 6 6 ASN HB2 H 1 2.69 0.005 . 1 . . . . . . . . 4020 1 42 . 1 1 6 6 ASN HB3 H 1 2.69 0.005 . 1 . . . . . . . . 4020 1 43 . 1 1 6 6 ASN CA C 13 55.1 0.05 . 1 . . . . . . . . 4020 1 44 . 1 1 6 6 ASN CB C 13 38.9 0.05 . 1 . . . . . . . . 4020 1 45 . 1 1 6 6 ASN HD21 H 1 7.7 0.005 . 2 . . . . . . . . 4020 1 46 . 1 1 6 6 ASN HD22 H 1 7.00 0.005 . 2 . . . . . . . . 4020 1 47 . 1 1 7 7 ASN H H 1 8.46 0.005 . 1 . . . . . . . . 4020 1 48 . 1 1 7 7 ASN HA H 1 4.67 0.005 . 1 . . . . . . . . 4020 1 49 . 1 1 7 7 ASN HB2 H 1 2.76 0.005 . 2 . . . . . . . . 4020 1 50 . 1 1 7 7 ASN HB3 H 1 2.67 0.005 . 2 . . . . . . . . 4020 1 51 . 1 1 7 7 ASN CB C 13 38.8 0.05 . 1 . . . . . . . . 4020 1 52 . 1 1 7 7 ASN HD21 H 1 7.63 0.005 . 2 . . . . . . . . 4020 1 53 . 1 1 7 7 ASN HD22 H 1 6.94 0.005 . 2 . . . . . . . . 4020 1 54 . 1 1 8 8 PHE H H 1 8.26 0.005 . 1 . . . . . . . . 4020 1 55 . 1 1 8 8 PHE HA H 1 4.6 0.005 . 1 . . . . . . . . 4020 1 56 . 1 1 8 8 PHE HB2 H 1 3.16 0.005 . 2 . . . . . . . . 4020 1 57 . 1 1 8 8 PHE HB3 H 1 3.04 0.005 . 2 . . . . . . . . 4020 1 58 . 1 1 8 8 PHE CB C 13 39.3 0.05 . 1 . . . . . . . . 4020 1 59 . 1 1 8 8 PHE HD1 H 1 7.23 0.005 . 1 . . . . . . . . 4020 1 60 . 1 1 8 8 PHE HD2 H 1 7.23 0.005 . 1 . . . . . . . . 4020 1 61 . 1 1 8 8 PHE HE1 H 1 7.2 0.005 . 1 . . . . . . . . 4020 1 62 . 1 1 8 8 PHE HE2 H 1 7.2 0.005 . 1 . . . . . . . . 4020 1 63 . 1 1 8 8 PHE HZ H 1 7.34 0.005 . 1 . . . . . . . . 4020 1 64 . 1 1 9 9 GLN H H 1 8.31 0.005 . 1 . . . . . . . . 4020 1 65 . 1 1 9 9 GLN HA H 1 4.34 0.005 . 1 . . . . . . . . 4020 1 66 . 1 1 9 9 GLN HB2 H 1 2.06 0.005 . 2 . . . . . . . . 4020 1 67 . 1 1 9 9 GLN HB3 H 1 1.95 0.005 . 2 . . . . . . . . 4020 1 68 . 1 1 9 9 GLN CB C 13 30.3 0.05 . 1 . . . . . . . . 4020 1 69 . 1 1 9 9 GLN HG2 H 1 2.28 0.005 . 1 . . . . . . . . 4020 1 70 . 1 1 9 9 GLN HG3 H 1 2.28 0.005 . 1 . . . . . . . . 4020 1 71 . 1 1 9 9 GLN HE21 H 1 7.59 0.005 . 2 . . . . . . . . 4020 1 72 . 1 1 9 9 GLN HE22 H 1 6.91 0.005 . 2 . . . . . . . . 4020 1 73 . 1 1 10 10 THR H H 1 8.24 0.005 . 1 . . . . . . . . 4020 1 74 . 1 1 10 10 THR HA H 1 4.29 0.005 . 1 . . . . . . . . 4020 1 75 . 1 1 10 10 THR HB H 1 4.16 0.005 . 1 . . . . . . . . 4020 1 76 . 1 1 10 10 THR CA C 13 62.1 0.05 . 1 . . . . . . . . 4020 1 77 . 1 1 10 10 THR CB C 13 69.8 0.05 . 1 . . . . . . . . 4020 1 78 . 1 1 10 10 THR HG21 H 1 1.21 0.005 . 1 . . . . . . . . 4020 1 79 . 1 1 10 10 THR HG22 H 1 1.21 0.005 . 1 . . . . . . . . 4020 1 80 . 1 1 10 10 THR HG23 H 1 1.21 0.005 . 1 . . . . . . . . 4020 1 81 . 1 1 10 10 THR CG2 C 13 21.9 0.05 . 1 . . . . . . . . 4020 1 82 . 1 1 11 11 LEU H H 1 8.32 0.005 . 1 . . . . . . . . 4020 1 83 . 1 1 11 11 LEU HA H 1 4.61 0.005 . 1 . . . . . . . . 4020 1 84 . 1 1 11 11 LEU HB2 H 1 1.61 0.005 . 2 . . . . . . . . 4020 1 85 . 1 1 11 11 LEU HB3 H 1 1.43 0.005 . 2 . . . . . . . . 4020 1 86 . 1 1 11 11 LEU CB C 13 42.00 0.05 . 1 . . . . . . . . 4020 1 87 . 1 1 11 11 LEU HG H 1 1.67 0.005 . 1 . . . . . . . . 4020 1 88 . 1 1 11 11 LEU CG C 13 27.1 0.05 . 1 . . . . . . . . 4020 1 89 . 1 1 11 11 LEU HD11 H 1 0.93 0.005 . 2 . . . . . . . . 4020 1 90 . 1 1 11 11 LEU HD12 H 1 0.93 0.005 . 2 . . . . . . . . 4020 1 91 . 1 1 11 11 LEU HD13 H 1 0.93 0.005 . 2 . . . . . . . . 4020 1 92 . 1 1 11 11 LEU HD21 H 1 0.9 0.005 . 2 . . . . . . . . 4020 1 93 . 1 1 11 11 LEU HD22 H 1 0.9 0.005 . 2 . . . . . . . . 4020 1 94 . 1 1 11 11 LEU HD23 H 1 0.9 0.005 . 2 . . . . . . . . 4020 1 95 . 1 1 12 12 PRO HA H 1 4.4 0.005 . 1 . . . . . . . . 4020 1 96 . 1 1 12 12 PRO HB2 H 1 2.19 0.005 . 2 . . . . . . . . 4020 1 97 . 1 1 12 12 PRO HB3 H 1 1.85 0.005 . 2 . . . . . . . . 4020 1 98 . 1 1 12 12 PRO CA C 13 63.2 0.05 . 1 . . . . . . . . 4020 1 99 . 1 1 12 12 PRO CB C 13 31.9 0.05 . 1 . . . . . . . . 4020 1 100 . 1 1 12 12 PRO HG2 H 1 1.95 0.005 . 2 . . . . . . . . 4020 1 101 . 1 1 12 12 PRO HG3 H 1 1.99 0.005 . 2 . . . . . . . . 4020 1 102 . 1 1 12 12 PRO HD2 H 1 3.8 0.005 . 2 . . . . . . . . 4020 1 103 . 1 1 12 12 PRO HD3 H 1 3.58 0.005 . 2 . . . . . . . . 4020 1 104 . 1 1 12 12 PRO CD C 13 50.5 0.05 . 1 . . . . . . . . 4020 1 105 . 1 1 13 13 TYR H H 1 7.94 0.005 . 1 . . . . . . . . 4020 1 106 . 1 1 13 13 TYR HA H 1 4.6 0.005 . 1 . . . . . . . . 4020 1 107 . 1 1 13 13 TYR HB2 H 1 2.89 0.005 . 2 . . . . . . . . 4020 1 108 . 1 1 13 13 TYR HB3 H 1 2.84 0.005 . 2 . . . . . . . . 4020 1 109 . 1 1 13 13 TYR CB C 13 39.2 0.05 . 1 . . . . . . . . 4020 1 110 . 1 1 13 13 TYR HD1 H 1 6.91 0.005 . 1 . . . . . . . . 4020 1 111 . 1 1 13 13 TYR HD2 H 1 6.91 0.005 . 1 . . . . . . . . 4020 1 112 . 1 1 13 13 TYR HE1 H 1 6.7 0.005 . 1 . . . . . . . . 4020 1 113 . 1 1 13 13 TYR HE2 H 1 6.7 0.005 . 1 . . . . . . . . 4020 1 114 . 1 1 14 14 VAL H H 1 8.46 0.005 . 1 . . . . . . . . 4020 1 115 . 1 1 14 14 VAL HA H 1 4.42 0.005 . 1 . . . . . . . . 4020 1 116 . 1 1 14 14 VAL HB H 1 1.95 0.005 . 1 . . . . . . . . 4020 1 117 . 1 1 14 14 VAL CA C 13 60.7 0.05 . 1 . . . . . . . . 4020 1 118 . 1 1 14 14 VAL CB C 13 33.6 0.05 . 1 . . . . . . . . 4020 1 119 . 1 1 14 14 VAL HG11 H 1 0.85 0.005 . 1 . . . . . . . . 4020 1 120 . 1 1 14 14 VAL HG12 H 1 0.85 0.005 . 1 . . . . . . . . 4020 1 121 . 1 1 14 14 VAL HG13 H 1 0.85 0.005 . 1 . . . . . . . . 4020 1 122 . 1 1 14 14 VAL HG21 H 1 0.85 0.005 . 1 . . . . . . . . 4020 1 123 . 1 1 14 14 VAL HG22 H 1 0.85 0.005 . 1 . . . . . . . . 4020 1 124 . 1 1 14 14 VAL HG23 H 1 0.85 0.005 . 1 . . . . . . . . 4020 1 125 . 1 1 14 14 VAL CG1 C 13 21.3 0.05 . 2 . . . . . . . . 4020 1 126 . 1 1 14 14 VAL CG2 C 13 20.4 0.05 . 2 . . . . . . . . 4020 1 127 . 1 1 15 15 PRO HA H 1 4.99 0.005 . 1 . . . . . . . . 4020 1 128 . 1 1 15 15 PRO HB2 H 1 2.51 0.005 . 1 . . . . . . . . 4020 1 129 . 1 1 15 15 PRO HB3 H 1 2.51 0.005 . 1 . . . . . . . . 4020 1 130 . 1 1 15 15 PRO CB C 13 32.2 0.05 . 1 . . . . . . . . 4020 1 131 . 1 1 15 15 PRO HG2 H 1 2.19 0.005 . 2 . . . . . . . . 4020 1 132 . 1 1 15 15 PRO HG3 H 1 2.02 0.005 . 2 . . . . . . . . 4020 1 133 . 1 1 15 15 PRO CG C 13 27.9 0.05 . 1 . . . . . . . . 4020 1 134 . 1 1 15 15 PRO HD2 H 1 3.95 0.005 . 2 . . . . . . . . 4020 1 135 . 1 1 15 15 PRO HD3 H 1 3.64 0.005 . 2 . . . . . . . . 4020 1 136 . 1 1 15 15 PRO CD C 13 51.3 0.05 . 1 . . . . . . . . 4020 1 137 . 1 1 16 16 CYS H H 1 8.86 0.005 . 1 . . . . . . . . 4020 1 138 . 1 1 16 16 CYS HA H 1 4.65 0.005 . 1 . . . . . . . . 4020 1 139 . 1 1 16 16 CYS HB2 H 1 2.85 0.005 . 1 . . . . . . . . 4020 1 140 . 1 1 16 16 CYS HB3 H 1 3.13 0.005 . 1 . . . . . . . . 4020 1 141 . 1 1 16 16 CYS CB C 13 40.2 0.05 . 1 . . . . . . . . 4020 1 142 . 1 1 17 17 SER H H 1 8.8 0.005 . 1 . . . . . . . . 4020 1 143 . 1 1 17 17 SER HA H 1 4.26 0.005 . 1 . . . . . . . . 4020 1 144 . 1 1 17 17 SER HB2 H 1 4.07 0.005 . 2 . . . . . . . . 4020 1 145 . 1 1 17 17 SER HB3 H 1 3.98 0.005 . 2 . . . . . . . . 4020 1 146 . 1 1 17 17 SER CA C 13 60.8 0.05 . 1 . . . . . . . . 4020 1 147 . 1 1 17 17 SER CB C 13 62.3 0.05 . 1 . . . . . . . . 4020 1 148 . 1 1 18 18 THR H H 1 7.79 0.005 . 1 . . . . . . . . 4020 1 149 . 1 1 18 18 THR HA H 1 4.65 0.005 . 1 . . . . . . . . 4020 1 150 . 1 1 18 18 THR HB H 1 4.44 0.005 . 1 . . . . . . . . 4020 1 151 . 1 1 18 18 THR CB C 13 70.1 0.05 . 1 . . . . . . . . 4020 1 152 . 1 1 18 18 THR HG21 H 1 1.28 0.005 . 1 . . . . . . . . 4020 1 153 . 1 1 18 18 THR HG22 H 1 1.28 0.005 . 1 . . . . . . . . 4020 1 154 . 1 1 18 18 THR HG23 H 1 1.28 0.005 . 1 . . . . . . . . 4020 1 155 . 1 1 18 18 THR CG2 C 13 21.8 0.05 . 1 . . . . . . . . 4020 1 156 . 1 1 19 19 CYS H H 1 7.6 0.005 . 1 . . . . . . . . 4020 1 157 . 1 1 19 19 CYS HA H 1 4.69 0.005 . 1 . . . . . . . . 4020 1 158 . 1 1 19 19 CYS HB2 H 1 2.98 0.005 . 1 . . . . . . . . 4020 1 159 . 1 1 19 19 CYS HB3 H 1 3.23 0.005 . 1 . . . . . . . . 4020 1 160 . 1 1 19 19 CYS CB C 13 35.2 0.05 . 1 . . . . . . . . 4020 1 161 . 1 1 20 20 GLU H H 1 9.05 0.005 . 1 . . . . . . . . 4020 1 162 . 1 1 20 20 GLU HA H 1 3.94 0.005 . 1 . . . . . . . . 4020 1 163 . 1 1 20 20 GLU HB2 H 1 2.25 0.005 . 2 . . . . . . . . 4020 1 164 . 1 1 20 20 GLU HB3 H 1 2.08 0.005 . 2 . . . . . . . . 4020 1 165 . 1 1 20 20 GLU CA C 13 56.8 0.05 . 1 . . . . . . . . 4020 1 166 . 1 1 20 20 GLU CB C 13 27.5 0.05 . 1 . . . . . . . . 4020 1 167 . 1 1 20 20 GLU HG2 H 1 2.34 0.005 . 2 . . . . . . . . 4020 1 168 . 1 1 20 20 GLU HG3 H 1 2.25 0.005 . 2 . . . . . . . . 4020 1 169 . 1 1 20 20 GLU CG C 13 35.5 0.05 . 1 . . . . . . . . 4020 1 170 . 1 1 21 21 GLY H H 1 8.8 0.005 . 1 . . . . . . . . 4020 1 171 . 1 1 21 21 GLY CA C 13 45.4 0.05 . 1 . . . . . . . . 4020 1 172 . 1 1 21 21 GLY HA2 H 1 3.56 0.005 . 1 . . . . . . . . 4020 1 173 . 1 1 21 21 GLY HA3 H 1 4.1 0.005 . 1 . . . . . . . . 4020 1 174 . 1 1 22 22 ASN H H 1 7.76 0.005 . 1 . . . . . . . . 4020 1 175 . 1 1 22 22 ASN HA H 1 4.57 0.005 . 1 . . . . . . . . 4020 1 176 . 1 1 22 22 ASN HB2 H 1 2.92 0.005 . 1 . . . . . . . . 4020 1 177 . 1 1 22 22 ASN HB3 H 1 2.83 0.005 . 1 . . . . . . . . 4020 1 178 . 1 1 22 22 ASN CA C 13 54.4 0.05 . 1 . . . . . . . . 4020 1 179 . 1 1 22 22 ASN CB C 13 39.6 0.05 . 1 . . . . . . . . 4020 1 180 . 1 1 22 22 ASN HD21 H 1 7.99 0.005 . 2 . . . . . . . . 4020 1 181 . 1 1 22 22 ASN HD22 H 1 7.21 0.005 . 2 . . . . . . . . 4020 1 182 . 1 1 23 23 LEU H H 1 8.86 0.005 . 1 . . . . . . . . 4020 1 183 . 1 1 23 23 LEU HA H 1 3.96 0.005 . 1 . . . . . . . . 4020 1 184 . 1 1 23 23 LEU HB2 H 1 1.78 0.005 . 1 . . . . . . . . 4020 1 185 . 1 1 23 23 LEU HB3 H 1 1.53 0.005 . 1 . . . . . . . . 4020 1 186 . 1 1 23 23 LEU CA C 13 58.5 0.05 . 1 . . . . . . . . 4020 1 187 . 1 1 23 23 LEU CB C 13 41.7 0.05 . 1 . . . . . . . . 4020 1 188 . 1 1 23 23 LEU HG H 1 1.82 0.005 . 1 . . . . . . . . 4020 1 189 . 1 1 23 23 LEU CG C 13 27.2 0.05 . 1 . . . . . . . . 4020 1 190 . 1 1 23 23 LEU HD11 H 1 0.97 0.005 . 2 . . . . . . . . 4020 1 191 . 1 1 23 23 LEU HD12 H 1 0.97 0.005 . 2 . . . . . . . . 4020 1 192 . 1 1 23 23 LEU HD13 H 1 0.97 0.005 . 2 . . . . . . . . 4020 1 193 . 1 1 23 23 LEU HD21 H 1 0.89 0.005 . 2 . . . . . . . . 4020 1 194 . 1 1 23 23 LEU HD22 H 1 0.89 0.005 . 2 . . . . . . . . 4020 1 195 . 1 1 23 23 LEU HD23 H 1 0.89 0.005 . 2 . . . . . . . . 4020 1 196 . 1 1 23 23 LEU CD1 C 13 25.1 0.05 . 1 . . . . . . . . 4020 1 197 . 1 1 23 23 LEU CD2 C 13 25.1 0.05 . 1 . . . . . . . . 4020 1 198 . 1 1 24 24 ALA H H 1 8.24 0.005 . 1 . . . . . . . . 4020 1 199 . 1 1 24 24 ALA HA H 1 4.15 0.005 . 1 . . . . . . . . 4020 1 200 . 1 1 24 24 ALA HB1 H 1 1.48 0.005 . 1 . . . . . . . . 4020 1 201 . 1 1 24 24 ALA HB2 H 1 1.48 0.005 . 1 . . . . . . . . 4020 1 202 . 1 1 24 24 ALA HB3 H 1 1.48 0.005 . 1 . . . . . . . . 4020 1 203 . 1 1 24 24 ALA CA C 13 55.3 0.05 . 1 . . . . . . . . 4020 1 204 . 1 1 24 24 ALA CB C 13 17.5 0.05 . 1 . . . . . . . . 4020 1 205 . 1 1 25 25 CYS H H 1 8.27 0.005 . 1 . . . . . . . . 4020 1 206 . 1 1 25 25 CYS HA H 1 4.12 0.005 . 1 . . . . . . . . 4020 1 207 . 1 1 25 25 CYS HB2 H 1 2.9 0.005 . 1 . . . . . . . . 4020 1 208 . 1 1 25 25 CYS HB3 H 1 3.3 0.005 . 1 . . . . . . . . 4020 1 209 . 1 1 25 25 CYS CA C 13 59.3 0.05 . 1 . . . . . . . . 4020 1 210 . 1 1 25 25 CYS CB C 13 33.8 0.05 . 1 . . . . . . . . 4020 1 211 . 1 1 26 26 LEU H H 1 8.48 0.005 . 1 . . . . . . . . 4020 1 212 . 1 1 26 26 LEU HA H 1 4.36 0.005 . 1 . . . . . . . . 4020 1 213 . 1 1 26 26 LEU HB2 H 1 1.47 0.005 . 1 . . . . . . . . 4020 1 214 . 1 1 26 26 LEU HB3 H 1 1.85 0.005 . 1 . . . . . . . . 4020 1 215 . 1 1 26 26 LEU CA C 13 57.4 0.05 . 1 . . . . . . . . 4020 1 216 . 1 1 26 26 LEU CB C 13 41.8 0.05 . 1 . . . . . . . . 4020 1 217 . 1 1 26 26 LEU HG H 1 1.62 0.005 . 1 . . . . . . . . 4020 1 218 . 1 1 26 26 LEU CG C 13 27.5 0.05 . 1 . . . . . . . . 4020 1 219 . 1 1 26 26 LEU HD11 H 1 0.94 0.005 . 1 . . . . . . . . 4020 1 220 . 1 1 26 26 LEU HD12 H 1 0.94 0.005 . 1 . . . . . . . . 4020 1 221 . 1 1 26 26 LEU HD13 H 1 0.94 0.005 . 1 . . . . . . . . 4020 1 222 . 1 1 26 26 LEU HD21 H 1 0.76 0.005 . 1 . . . . . . . . 4020 1 223 . 1 1 26 26 LEU HD22 H 1 0.76 0.005 . 1 . . . . . . . . 4020 1 224 . 1 1 26 26 LEU HD23 H 1 0.76 0.005 . 1 . . . . . . . . 4020 1 225 . 1 1 26 26 LEU CD1 C 13 25.3 0.05 . 2 . . . . . . . . 4020 1 226 . 1 1 26 26 LEU CD2 C 13 23.00 0.05 . 2 . . . . . . . . 4020 1 227 . 1 1 27 27 SER H H 1 7.8 0.005 . 1 . . . . . . . . 4020 1 228 . 1 1 27 27 SER HA H 1 4.43 0.005 . 1 . . . . . . . . 4020 1 229 . 1 1 27 27 SER HB2 H 1 4.01 0.005 . 1 . . . . . . . . 4020 1 230 . 1 1 27 27 SER HB3 H 1 4.01 0.005 . 1 . . . . . . . . 4020 1 231 . 1 1 27 27 SER CA C 13 59.6 0.05 . 1 . . . . . . . . 4020 1 232 . 1 1 27 27 SER CB C 13 63.8 0.05 . 1 . . . . . . . . 4020 1 233 . 1 1 28 28 LEU H H 1 7.37 0.005 . 1 . . . . . . . . 4020 1 234 . 1 1 28 28 LEU HA H 1 4.65 0.005 . 1 . . . . . . . . 4020 1 235 . 1 1 28 28 LEU HB2 H 1 1.72 0.005 . 2 . . . . . . . . 4020 1 236 . 1 1 28 28 LEU HB3 H 1 1.66 0.005 . 2 . . . . . . . . 4020 1 237 . 1 1 28 28 LEU CA C 13 57.3 0.05 . 1 . . . . . . . . 4020 1 238 . 1 1 28 28 LEU CB C 13 43.8 0.05 . 1 . . . . . . . . 4020 1 239 . 1 1 28 28 LEU HG H 1 1.78 0.005 . 1 . . . . . . . . 4020 1 240 . 1 1 28 28 LEU CG C 13 26.4 0.05 . 1 . . . . . . . . 4020 1 241 . 1 1 28 28 LEU HD11 H 1 0.87 0.005 . 1 . . . . . . . . 4020 1 242 . 1 1 28 28 LEU HD12 H 1 0.87 0.005 . 1 . . . . . . . . 4020 1 243 . 1 1 28 28 LEU HD13 H 1 0.87 0.005 . 1 . . . . . . . . 4020 1 244 . 1 1 28 28 LEU HD21 H 1 0.87 0.005 . 1 . . . . . . . . 4020 1 245 . 1 1 28 28 LEU HD22 H 1 0.87 0.005 . 1 . . . . . . . . 4020 1 246 . 1 1 28 28 LEU HD23 H 1 0.87 0.005 . 1 . . . . . . . . 4020 1 247 . 1 1 28 28 LEU CD1 C 13 24.3 0.05 . 2 . . . . . . . . 4020 1 248 . 1 1 28 28 LEU CD2 C 13 24.7 0.05 . 2 . . . . . . . . 4020 1 249 . 1 1 29 29 CYS H H 1 7.87 0.005 . 1 . . . . . . . . 4020 1 250 . 1 1 29 29 CYS HA H 1 4.85 0.005 . 1 . . . . . . . . 4020 1 251 . 1 1 29 29 CYS HB2 H 1 3.16 0.005 . 1 . . . . . . . . 4020 1 252 . 1 1 29 29 CYS HB3 H 1 3.43 0.005 . 1 . . . . . . . . 4020 1 253 . 1 1 29 29 CYS CA C 13 56.9 0.05 . 1 . . . . . . . . 4020 1 254 . 1 1 29 29 CYS CB C 13 43.9 0.05 . 1 . . . . . . . . 4020 1 255 . 1 1 30 30 HIS H H 1 8.74 0.005 . 1 . . . . . . . . 4020 1 256 . 1 1 30 30 HIS HA H 1 4.9 0.005 . 1 . . . . . . . . 4020 1 257 . 1 1 30 30 HIS HB2 H 1 2.9 0.005 . 1 . . . . . . . . 4020 1 258 . 1 1 30 30 HIS HB3 H 1 3.1 0.005 . 1 . . . . . . . . 4020 1 259 . 1 1 30 30 HIS CB C 13 30.4 0.05 . 1 . . . . . . . . 4020 1 260 . 1 1 30 30 HIS HD2 H 1 7.05 0.005 . 1 . . . . . . . . 4020 1 261 . 1 1 30 30 HIS HE1 H 1 8.45 0.005 . 1 . . . . . . . . 4020 1 262 . 1 1 31 31 ILE H H 1 8.62 0.005 . 1 . . . . . . . . 4020 1 263 . 1 1 31 31 ILE HA H 1 4.06 0.005 . 1 . . . . . . . . 4020 1 264 . 1 1 31 31 ILE HB H 1 1.82 0.005 . 1 . . . . . . . . 4020 1 265 . 1 1 31 31 ILE CA C 13 62.00 0.05 . 1 . . . . . . . . 4020 1 266 . 1 1 31 31 ILE CB C 13 38.9 0.05 . 1 . . . . . . . . 4020 1 267 . 1 1 31 31 ILE HG12 H 1 1.56 0.005 . 2 . . . . . . . . 4020 1 268 . 1 1 31 31 ILE HG13 H 1 1.15 0.005 . 2 . . . . . . . . 4020 1 269 . 1 1 31 31 ILE CG1 C 13 28.00 0.05 . 1 . . . . . . . . 4020 1 270 . 1 1 31 31 ILE HG21 H 1 0.92 0.005 . 1 . . . . . . . . 4020 1 271 . 1 1 31 31 ILE HG22 H 1 0.92 0.005 . 1 . . . . . . . . 4020 1 272 . 1 1 31 31 ILE HG23 H 1 0.92 0.005 . 1 . . . . . . . . 4020 1 273 . 1 1 31 31 ILE CG2 C 13 17.5 0.05 . 1 . . . . . . . . 4020 1 274 . 1 1 31 31 ILE HD11 H 1 0.88 0.005 . 1 . . . . . . . . 4020 1 275 . 1 1 31 31 ILE HD12 H 1 0.88 0.005 . 1 . . . . . . . . 4020 1 276 . 1 1 31 31 ILE HD13 H 1 0.88 0.005 . 1 . . . . . . . . 4020 1 277 . 1 1 31 31 ILE CD1 C 13 13.4 0.05 . 1 . . . . . . . . 4020 1 278 . 1 1 32 32 GLU H H 1 8.51 0.005 . 1 . . . . . . . . 4020 1 279 . 1 1 32 32 GLU HA H 1 4.33 0.005 . 1 . . . . . . . . 4020 1 280 . 1 1 32 32 GLU HB2 H 1 2.05 0.005 . 2 . . . . . . . . 4020 1 281 . 1 1 32 32 GLU HB3 H 1 1.93 0.005 . 2 . . . . . . . . 4020 1 282 . 1 1 32 32 GLU CA C 13 55.9 0.05 . 1 . . . . . . . . 4020 1 283 . 1 1 32 32 GLU CB C 13 29.6 0.05 . 1 . . . . . . . . 4020 1 284 . 1 1 32 32 GLU HG2 H 1 2.32 0.005 . 1 . . . . . . . . 4020 1 285 . 1 1 32 32 GLU HG3 H 1 2.32 0.005 . 1 . . . . . . . . 4020 1 286 . 1 1 32 32 GLU CG C 13 34.9 0.05 . 1 . . . . . . . . 4020 1 stop_ save_