data_27134 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27134 _Entry.Title ; C-terminal domain of merozoite surface protein 2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-06-11 _Entry.Accession_date 2017-06-11 _Entry.Last_release_date 2017-06-13 _Entry.Original_release_date 2017-06-13 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Study the impact of lipid interaction on the C-terminal MSP2' loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Sreedam Das . C. . . 27134 2 Rodrigo Morales . A.V. . . 27134 3 Jeffrey Seow . . . . 27134 4 Krishnarjuna Bankala . . . . 27134 5 Ravindu Dissanayake . . . . 27134 6 Robin Anders . F. . . 27134 7 Christopher MacRaild . A. . . 27134 8 Raymond Norton . S. . . 27134 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Monash Institute of Pharmaceutical Science, Monash University' . 27134 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 27134 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 196 27134 '15N chemical shifts' 100 27134 '1H chemical shifts' 100 27134 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2017-11-03 2017-06-11 update BMRB 'update entry citation' 27134 1 . . 2017-06-15 2017-06-11 original author 'original release' 27134 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27134 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1111/febs.14135 _Citation.PubMed_ID 28618199 _Citation.Full_citation . _Citation.Title ; Lipid interactions modulate the structural and antigenic properties of the C-terminal domain of the malaria antigen merozoite surface protein 2 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS J.' _Citation.Journal_name_full 'The FEBS journal' _Citation.Journal_volume 284 _Citation.Journal_issue 16 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1742-4658 _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 2649 _Citation.Page_last 2662 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Sreedam Das S. C. . . 27134 1 2 Rodrigo Morales . . . . 27134 1 3 Jeffrey Seow J. . . . 27134 1 4 Bankala Krishnarjuna B. . . . 27134 1 5 Ravindu Dissanayake R. . . . 27134 1 6 Robin Anders R. F. . . 27134 1 7 Christopher MacRaild C. A. . . 27134 1 8 Raymond Norton R. S. . . 27134 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID antigenicity 27134 1 'lipid interaction' 27134 1 liposome 27134 1 malaria 27134 1 'merozoite surface protein 2' 27134 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27134 _Assembly.ID 1 _Assembly.Name 'C-terminal domain of MSP2' _Assembly.BMRB_code . _Assembly.Number_of_components . _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 6300 _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 'MSP2 (172-221)' 1 $C-terminal_domain_of_MSP2 A . yes 'intrinsically disordered' no no . . 'Interaction with lipid alters the antigenicity' 27134 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_C-terminal_domain_of_MSP2 _Entity.Sf_category entity _Entity.Sf_framecode C-terminal_domain_of_MSP2 _Entity.Entry_ID 27134 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name C-terminal_domain_of_MSP2 _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 ; APENKGTGQHGHMHGSRNNH PQNTSDSQKECTDGNKENCG AATSLLSNSSLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; First 50 residues are from the conserved C-terminal region of MSP2 and sequence numbering of residues started with 172 which is based on numbering of mature full-length of MSP2. ; _Entity.Polymer_author_seq_details ; First 50 resides are conserved C-terminal MSP2 and this construct has two extra residues (Leu, Glu) from the vector between the protein and His6-tag, giving a total of 58 residues. ; _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 58 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 6300 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID ; MSP2 of the P. falciparum is a potential component of a malaria vaccine. The exact role of MSP2 is not clear but it has been shown to be essential for growth in vitro of asexual parasites. ; 27134 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 1 172 ALA . 27134 1 2 173 PRO . 27134 1 3 174 GLU . 27134 1 4 175 ASN . 27134 1 5 176 LYS . 27134 1 6 177 GLY . 27134 1 7 178 THR . 27134 1 8 179 GLY . 27134 1 9 180 GLN . 27134 1 10 181 HIS . 27134 1 11 182 GLY . 27134 1 12 183 HIS . 27134 1 13 184 MET . 27134 1 14 185 HIS . 27134 1 15 186 GLY . 27134 1 16 187 SER . 27134 1 17 188 ARG . 27134 1 18 189 ASN . 27134 1 19 190 ASN . 27134 1 20 191 HIS . 27134 1 21 192 PRO . 27134 1 22 193 GLN . 27134 1 23 194 ASN . 27134 1 24 195 THR . 27134 1 25 196 SER . 27134 1 26 197 ASP . 27134 1 27 198 SER . 27134 1 28 199 GLN . 27134 1 29 200 LYS . 27134 1 30 201 GLU . 27134 1 31 202 CYS . 27134 1 32 203 THR . 27134 1 33 204 ASP . 27134 1 34 205 GLY . 27134 1 35 206 ASN . 27134 1 36 207 LYS . 27134 1 37 208 GLU . 27134 1 38 209 ASN . 27134 1 39 210 CYS . 27134 1 40 211 GLY . 27134 1 41 212 ALA . 27134 1 42 213 ALA . 27134 1 43 214 THR . 27134 1 44 215 SER . 27134 1 45 216 LEU . 27134 1 46 217 LEU . 27134 1 47 218 SER . 27134 1 48 219 ASN . 27134 1 49 220 SER . 27134 1 50 221 SER . 27134 1 51 222 LEU . 27134 1 52 223 GLU . 27134 1 53 224 HIS . 27134 1 54 225 HIS . 27134 1 55 226 HIS . 27134 1 56 227 HIS . 27134 1 57 228 HIS . 27134 1 58 229 HIS . 27134 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 . ALA 1 1 27134 1 . PRO 2 2 27134 1 . GLU 3 3 27134 1 . ASN 4 4 27134 1 . LYS 5 5 27134 1 . GLY 6 6 27134 1 . THR 7 7 27134 1 . GLY 8 8 27134 1 . GLN 9 9 27134 1 . HIS 10 10 27134 1 . GLY 11 11 27134 1 . HIS 12 12 27134 1 . MET 13 13 27134 1 . HIS 14 14 27134 1 . GLY 15 15 27134 1 . SER 16 16 27134 1 . ARG 17 17 27134 1 . ASN 18 18 27134 1 . ASN 19 19 27134 1 . HIS 20 20 27134 1 . PRO 21 21 27134 1 . GLN 22 22 27134 1 . ASN 23 23 27134 1 . THR 24 24 27134 1 . SER 25 25 27134 1 . ASP 26 26 27134 1 . SER 27 27 27134 1 . GLN 28 28 27134 1 . LYS 29 29 27134 1 . GLU 30 30 27134 1 . CYS 31 31 27134 1 . THR 32 32 27134 1 . ASP 33 33 27134 1 . GLY 34 34 27134 1 . ASN 35 35 27134 1 . LYS 36 36 27134 1 . GLU 37 37 27134 1 . ASN 38 38 27134 1 . CYS 39 39 27134 1 . GLY 40 40 27134 1 . ALA 41 41 27134 1 . ALA 42 42 27134 1 . THR 43 43 27134 1 . SER 44 44 27134 1 . LEU 45 45 27134 1 . LEU 46 46 27134 1 . SER 47 47 27134 1 . ASN 48 48 27134 1 . SER 49 49 27134 1 . SER 50 50 27134 1 . LEU 51 51 27134 1 . GLU 52 52 27134 1 . HIS 53 53 27134 1 . HIS 54 54 27134 1 . HIS 55 55 27134 1 . HIS 56 56 27134 1 . HIS 57 57 27134 1 . HIS 58 58 27134 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 27134 _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 $C-terminal_domain_of_MSP2 . 5833 organism . 'Plasmodium falciparum' 'malaria parasite P. falciparum' . . Eukaryota . Plasmodium falciparum . . . . . . . . . . . . . 27134 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 27134 _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 $C-terminal_domain_of_MSP2 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET32a . . . 27134 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_4 _Sample.Sf_category sample _Sample.Sf_framecode sample_4 _Sample.Entry_ID 27134 _Sample.ID 4 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Sample used for 3D heteronuclear triple resonance experiments(HNCACB, HN(CO)CA) to make resonance assignments in the presence of DPC ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-terminal region of MSP2' '[U-99% 13C; U-98% 15N]' . . 1 $C-terminal_domain_of_MSP2 . . 1.25 . . mM . . . . 27134 4 2 'Sodium acetate' '[U-99% 2H]' . . . . . . 20 . . mM . . . . 27134 4 3 D2O '[U-100% 2H]' . . . . . . 5 . . '% v/v' . . . . 27134 4 4 Dodecylphosphocholine '[U-98% 2H]' . . . . . . 200 . . mM . . . . 27134 4 5 DOGS-NTA 'natural abundance' . . . . . . 2 . . mM . . . . 27134 4 6 'Nickel sulphate' 'natural abundance' . . . . . . 1.5 . . mM . . . . 27134 4 stop_ save_ save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27134 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample used for recording 1H-15N HSQC spectra' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-terminal domain of MSP2' '[U-98% 15N]' . . 1 $C-terminal_domain_of_MSP2 . . 100 . . uM . . . . 27134 1 2 'Sodium acetate' '[U-99% 2H]' . . . . . . 20 . . mM . . . . 27134 1 3 D2O '[U-100% 2H]' . . . . . . 5 . . '% v/v' . . . . 27134 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 27134 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample used for recording 1H-15N HSQC spectra in presence of DPC' _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-terminal domain of MSP2' '[U-98% 15N]' . . 1 $C-terminal_domain_of_MSP2 . . 100 . . uM . . . . 27134 2 2 'Sodium acetate' '[U-99% 2H]' . . . . . . 20 . . mM . . . . 27134 2 3 D2O '[U-100% 2H]' . . . . . . 5 . . '% v/v' . . . . 27134 2 4 DPC '[U-98% 2H]' . . . . . . 100 . . mM . . . . 27134 2 5 DOGS-NTA 'natural abundance' . . . . . . 1 . . mM . . . . 27134 2 6 'Nickel sulphate' 'natural abundance' . . . . . . 0.2 . . mM . . . . 27134 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 27134 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; Sample used for 3D heteronuclear triple resonance experiments(HNCACB, HN(CO)CACB and HNCA) to make resonance assignments ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'C-terminal domain of MSP2' '[U-99% 13C; U-98% 15N]' . . 1 $C-terminal_domain_of_MSP2 . . 1.25 . . mM . . . . 27134 3 2 'Sodium acetate' '[U-99% 2H]' . . . . . . 20 . . mM . . . . 27134 3 3 D2O '[U-100% 2H]' . . . . . . 5 . . '% v/v' . . . . 27134 3 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 27134 _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 4.5 . pH 27134 1 temperature 298 . K 27134 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27134 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 2.3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27134 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27134 1 processing 27134 1 stop_ save_ save_CcpNMR _Software.Sf_category software _Software.Sf_framecode CcpNMR _Software.Entry_ID 27134 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 2.4.2 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27134 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27134 2 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 27134 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'Avance lll' _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 27134 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker 'Avance lll' . 600 . . . 27134 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 27134 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27134 1 2 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27134 1 3 '3D HN(CO)CACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27134 1 4 '3D HNCACB' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27134 1 5 '3D HNCA' no . . . . . . . . . . 3 $sample_3 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27134 1 6 '3D HNCACB' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27134 1 7 '3D HNCOCA' no . . . . . . . . . . 4 $sample_4 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27134 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 27134 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 dioxane 'methylene protons' . . . . ppm 3.75 na indirect 0.251449530 . . . . . 27134 1 H 1 dioxane 'methylene protons' . . . . ppm 3.75 external direct 1 . . . . . 27134 1 N 15 dioxane 'methylene protons' . . . . ppm 3.75 na indirect 0.101329118 . . . . . 27134 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_C-terminal_domain_of_MSP2_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_C-terminal_domain_of_MSP2_list_1 _Assigned_chem_shift_list.Entry_ID 27134 _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 3 '3D HN(CO)CACB' . . . 27134 1 4 '3D HNCACB' . . . 27134 1 5 '3D HNCA' . . . 27134 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 2 $CcpNMR . . 27134 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO CA C 13 62.881 0.000 . 1 . . . . . 173 PRO CA . 27134 1 2 . 1 1 2 2 PRO CB C 13 31.710 0.000 . 1 . . . . . 173 PRO CB . 27134 1 3 . 1 1 3 3 GLU H H 1 8.649 0.002 . 1 . . . . . 174 GLU H . 27134 1 4 . 1 1 3 3 GLU CA C 13 56.349 0.000 . 1 . . . . . 174 GLU CA . 27134 1 5 . 1 1 3 3 GLU CB C 13 29.935 0.024 . 1 . . . . . 174 GLU CB . 27134 1 6 . 1 1 3 3 GLU N N 15 121.954 0.000 . 1 . . . . . 174 GLU N . 27134 1 7 . 1 1 4 4 ASN H H 1 8.576 0.003 . 1 . . . . . 175 ASN H . 27134 1 8 . 1 1 4 4 ASN CA C 13 52.961 0.009 . 1 . . . . . 175 ASN CA . 27134 1 9 . 1 1 4 4 ASN CB C 13 38.608 0.005 . 1 . . . . . 175 ASN CB . 27134 1 10 . 1 1 4 4 ASN N N 15 120.939 0.008 . 1 . . . . . 175 ASN N . 27134 1 11 . 1 1 5 5 LYS H H 1 8.465 0.002 . 1 . . . . . 176 LYS H . 27134 1 12 . 1 1 5 5 LYS CA C 13 56.488 0.000 . 1 . . . . . 176 LYS CA . 27134 1 13 . 1 1 5 5 LYS CB C 13 32.626 0.055 . 1 . . . . . 176 LYS CB . 27134 1 14 . 1 1 5 5 LYS N N 15 122.520 0.001 . 1 . . . . . 176 LYS N . 27134 1 15 . 1 1 6 6 GLY H H 1 8.468 0.002 . 1 . . . . . 177 GLY H . 27134 1 16 . 1 1 6 6 GLY CA C 13 45.168 0.000 . 1 . . . . . 177 GLY CA . 27134 1 17 . 1 1 6 6 GLY N N 15 109.564 0.001 . 1 . . . . . 177 GLY N . 27134 1 18 . 1 1 7 7 THR H H 1 8.132 0.001 . 1 . . . . . 178 THR H . 27134 1 19 . 1 1 7 7 THR CA C 13 61.889 0.001 . 1 . . . . . 178 THR CA . 27134 1 20 . 1 1 7 7 THR CB C 13 69.649 0.056 . 1 . . . . . 178 THR CB . 27134 1 21 . 1 1 7 7 THR N N 15 112.983 0.004 . 1 . . . . . 178 THR N . 27134 1 22 . 1 1 8 8 GLY H H 1 8.494 0.001 . 1 . . . . . 179 GLY H . 27134 1 23 . 1 1 8 8 GLY CA C 13 45.162 0.066 . 1 . . . . . 179 GLY CA . 27134 1 24 . 1 1 8 8 GLY N N 15 111.027 0.000 . 1 . . . . . 179 GLY N . 27134 1 25 . 1 1 9 9 GLN H H 1 8.243 0.004 . 1 . . . . . 180 GLN H . 27134 1 26 . 1 1 9 9 GLN CA C 13 55.768 0.004 . 1 . . . . . 180 GLN CA . 27134 1 27 . 1 1 9 9 GLN CB C 13 29.008 0.008 . 1 . . . . . 180 GLN CB . 27134 1 28 . 1 1 9 9 GLN N N 15 119.657 0.009 . 1 . . . . . 180 GLN N . 27134 1 29 . 1 1 10 10 HIS H H 1 8.593 0.004 . 1 . . . . . 181 HIS H . 27134 1 30 . 1 1 10 10 HIS CA C 13 55.098 0.055 . 1 . . . . . 181 HIS CA . 27134 1 31 . 1 1 10 10 HIS CB C 13 28.728 0.000 . 1 . . . . . 181 HIS CB . 27134 1 32 . 1 1 10 10 HIS N N 15 119.469 0.013 . 1 . . . . . 181 HIS N . 27134 1 33 . 1 1 11 11 GLY H H 1 8.419 0.002 . 1 . . . . . 182 GLY H . 27134 1 34 . 1 1 11 11 GLY CA C 13 45.014 0.076 . 1 . . . . . 182 GLY CA . 27134 1 35 . 1 1 11 11 GLY N N 15 109.623 0.010 . 1 . . . . . 182 GLY N . 27134 1 36 . 1 1 12 12 HIS H H 1 8.464 0.003 . 1 . . . . . 183 HIS H . 27134 1 37 . 1 1 12 12 HIS CA C 13 55.081 0.000 . 1 . . . . . 183 HIS CA . 27134 1 38 . 1 1 12 12 HIS CB C 13 28.866 0.034 . 1 . . . . . 183 HIS CB . 27134 1 39 . 1 1 12 12 HIS N N 15 118.313 0.029 . 1 . . . . . 183 HIS N . 27134 1 40 . 1 1 13 13 MET H H 1 8.469 0.004 . 1 . . . . . 184 MET H . 27134 1 41 . 1 1 13 13 MET CA C 13 55.441 0.001 . 1 . . . . . 184 MET CA . 27134 1 42 . 1 1 13 13 MET CB C 13 32.561 0.073 . 1 . . . . . 184 MET CB . 27134 1 43 . 1 1 13 13 MET N N 15 121.665 0.027 . 1 . . . . . 184 MET N . 27134 1 44 . 1 1 14 14 HIS H H 1 8.660 0.005 . 1 . . . . . 185 HIS H . 27134 1 45 . 1 1 14 14 HIS CA C 13 55.061 0.004 . 1 . . . . . 185 HIS CA . 27134 1 46 . 1 1 14 14 HIS CB C 13 28.858 0.000 . 1 . . . . . 185 HIS CB . 27134 1 47 . 1 1 14 14 HIS N N 15 120.239 0.000 . 1 . . . . . 185 HIS N . 27134 1 48 . 1 1 15 15 GLY H H 1 8.492 0.001 . 1 . . . . . 186 GLY H . 27134 1 49 . 1 1 15 15 GLY CA C 13 44.979 0.023 . 1 . . . . . 186 GLY CA . 27134 1 50 . 1 1 15 15 GLY N N 15 110.619 0.000 . 1 . . . . . 186 GLY N . 27134 1 51 . 1 1 16 16 SER H H 1 8.333 0.001 . 1 . . . . . 187 SER H . 27134 1 52 . 1 1 16 16 SER CA C 13 58.229 0.040 . 1 . . . . . 187 SER CA . 27134 1 53 . 1 1 16 16 SER CB C 13 63.956 0.035 . 1 . . . . . 187 SER CB . 27134 1 54 . 1 1 16 16 SER N N 15 115.868 0.000 . 1 . . . . . 187 SER N . 27134 1 55 . 1 1 17 17 ARG H H 1 8.503 0.001 . 1 . . . . . 188 ARG H . 27134 1 56 . 1 1 17 17 ARG CA C 13 56.252 0.025 . 1 . . . . . 188 ARG CA . 27134 1 57 . 1 1 17 17 ARG CB C 13 30.377 0.035 . 1 . . . . . 188 ARG CB . 27134 1 58 . 1 1 17 17 ARG N N 15 122.857 0.008 . 1 . . . . . 188 ARG N . 27134 1 59 . 1 1 18 18 ASN H H 1 8.442 0.003 . 1 . . . . . 189 ASN H . 27134 1 60 . 1 1 18 18 ASN CA C 13 52.906 0.007 . 1 . . . . . 189 ASN CA . 27134 1 61 . 1 1 18 18 ASN CB C 13 38.549 0.003 . 1 . . . . . 189 ASN CB . 27134 1 62 . 1 1 18 18 ASN N N 15 119.666 0.000 . 1 . . . . . 189 ASN N . 27134 1 63 . 1 1 19 19 ASN H H 1 8.369 0.001 . 1 . . . . . 190 ASN H . 27134 1 64 . 1 1 19 19 ASN CA C 13 53.240 0.000 . 1 . . . . . 190 ASN CA . 27134 1 65 . 1 1 19 19 ASN CB C 13 38.436 0.000 . 1 . . . . . 190 ASN CB . 27134 1 66 . 1 1 19 19 ASN N N 15 119.346 0.000 . 1 . . . . . 190 ASN N . 27134 1 67 . 1 1 20 20 HIS H H 1 8.371 0.000 . 1 . . . . . 191 HIS H . 27134 1 68 . 1 1 20 20 HIS CA C 13 52.958 0.000 . 1 . . . . . 191 HIS CA . 27134 1 69 . 1 1 20 20 HIS CB C 13 28.331 0.000 . 1 . . . . . 191 HIS CB . 27134 1 70 . 1 1 20 20 HIS N N 15 119.165 0.000 . 1 . . . . . 191 HIS N . 27134 1 71 . 1 1 21 21 PRO CA C 13 63.238 0.000 . 1 . . . . . 192 PRO CA . 27134 1 72 . 1 1 21 21 PRO CB C 13 31.939 0.000 . 1 . . . . . 192 PRO CB . 27134 1 73 . 1 1 22 22 GLN H H 1 8.636 0.001 . 1 . . . . . 193 GLN H . 27134 1 74 . 1 1 22 22 GLN CA C 13 55.822 0.007 . 1 . . . . . 193 GLN CA . 27134 1 75 . 1 1 22 22 GLN CB C 13 29.356 0.040 . 1 . . . . . 193 GLN CB . 27134 1 76 . 1 1 22 22 GLN N N 15 120.941 0.007 . 1 . . . . . 193 GLN N . 27134 1 77 . 1 1 23 23 ASN H H 1 8.563 0.001 . 1 . . . . . 194 ASN H . 27134 1 78 . 1 1 23 23 ASN CA C 13 53.061 0.000 . 1 . . . . . 194 ASN CA . 27134 1 79 . 1 1 23 23 ASN CB C 13 38.619 0.028 . 1 . . . . . 194 ASN CB . 27134 1 80 . 1 1 23 23 ASN N N 15 120.162 0.000 . 1 . . . . . 194 ASN N . 27134 1 81 . 1 1 24 24 THR H H 1 8.244 0.004 . 1 . . . . . 195 THR H . 27134 1 82 . 1 1 24 24 THR CA C 13 61.868 0.018 . 1 . . . . . 195 THR CA . 27134 1 83 . 1 1 24 24 THR CB C 13 69.640 0.030 . 1 . . . . . 195 THR CB . 27134 1 84 . 1 1 24 24 THR N N 15 114.370 0.005 . 1 . . . . . 195 THR N . 27134 1 85 . 1 1 25 25 SER H H 1 8.409 0.001 . 1 . . . . . 196 SER H . 27134 1 86 . 1 1 25 25 SER CA C 13 58.561 0.000 . 1 . . . . . 196 SER CA . 27134 1 87 . 1 1 25 25 SER CB C 13 63.592 0.000 . 1 . . . . . 196 SER CB . 27134 1 88 . 1 1 25 25 SER N N 15 117.785 0.007 . 1 . . . . . 196 SER N . 27134 1 89 . 1 1 26 26 ASP H H 1 8.372 0.003 . 1 . . . . . 197 ASP H . 27134 1 90 . 1 1 26 26 ASP CA C 13 54.500 0.000 . 1 . . . . . 197 ASP CA . 27134 1 91 . 1 1 26 26 ASP CB C 13 40.522 0.020 . 1 . . . . . 197 ASP CB . 27134 1 92 . 1 1 26 26 ASP N N 15 122.434 0.003 . 1 . . . . . 197 ASP N . 27134 1 93 . 1 1 27 27 SER H H 1 8.217 0.002 . 1 . . . . . 198 SER H . 27134 1 94 . 1 1 27 27 SER CA C 13 58.699 0.062 . 1 . . . . . 198 SER CA . 27134 1 95 . 1 1 27 27 SER CB C 13 63.455 0.044 . 1 . . . . . 198 SER CB . 27134 1 96 . 1 1 27 27 SER N N 15 116.027 0.000 . 1 . . . . . 198 SER N . 27134 1 97 . 1 1 28 28 GLN H H 1 8.296 0.002 . 1 . . . . . 199 GLN H . 27134 1 98 . 1 1 28 28 GLN CA C 13 55.954 0.008 . 1 . . . . . 199 GLN CA . 27134 1 99 . 1 1 28 28 GLN CB C 13 28.919 0.067 . 1 . . . . . 199 GLN CB . 27134 1 100 . 1 1 28 28 GLN N N 15 121.754 0.032 . 1 . . . . . 199 GLN N . 27134 1 101 . 1 1 29 29 LYS H H 1 8.181 0.001 . 1 . . . . . 200 LYS H . 27134 1 102 . 1 1 29 29 LYS CA C 13 56.287 0.022 . 1 . . . . . 200 LYS CA . 27134 1 103 . 1 1 29 29 LYS CB C 13 32.842 0.072 . 1 . . . . . 200 LYS CB . 27134 1 104 . 1 1 29 29 LYS N N 15 122.051 0.000 . 1 . . . . . 200 LYS N . 27134 1 105 . 1 1 30 30 GLU H H 1 8.377 0.006 . 1 . . . . . 201 GLU H . 27134 1 106 . 1 1 30 30 GLU CA C 13 56.262 0.003 . 1 . . . . . 201 GLU CA . 27134 1 107 . 1 1 30 30 GLU CB C 13 29.541 0.034 . 1 . . . . . 201 GLU CB . 27134 1 108 . 1 1 30 30 GLU N N 15 121.088 0.000 . 1 . . . . . 201 GLU N . 27134 1 109 . 1 1 31 31 CYS H H 1 8.594 0.003 . 1 . . . . . 202 CYS H . 27134 1 110 . 1 1 31 31 CYS CA C 13 55.378 0.000 . 1 . . . . . 202 CYS CA . 27134 1 111 . 1 1 31 31 CYS CB C 13 40.725 0.006 . 1 . . . . . 202 CYS CB . 27134 1 112 . 1 1 31 31 CYS N N 15 120.840 0.038 . 1 . . . . . 202 CYS N . 27134 1 113 . 1 1 32 32 THR H H 1 8.389 0.002 . 1 . . . . . 203 THR H . 27134 1 114 . 1 1 32 32 THR CA C 13 61.932 0.014 . 1 . . . . . 203 THR CA . 27134 1 115 . 1 1 32 32 THR CB C 13 69.832 0.014 . 1 . . . . . 203 THR CB . 27134 1 116 . 1 1 32 32 THR N N 15 116.270 0.044 . 1 . . . . . 203 THR N . 27134 1 117 . 1 1 33 33 ASP H H 1 8.325 0.001 . 1 . . . . . 204 ASP H . 27134 1 118 . 1 1 33 33 ASP CA C 13 54.788 0.067 . 1 . . . . . 204 ASP CA . 27134 1 119 . 1 1 33 33 ASP CB C 13 40.515 0.087 . 1 . . . . . 204 ASP CB . 27134 1 120 . 1 1 33 33 ASP N N 15 121.145 0.000 . 1 . . . . . 204 ASP N . 27134 1 121 . 1 1 34 34 GLY H H 1 8.353 0.003 . 1 . . . . . 205 GLY H . 27134 1 122 . 1 1 34 34 GLY CA C 13 45.563 0.010 . 1 . . . . . 205 GLY CA . 27134 1 123 . 1 1 34 34 GLY N N 15 108.639 0.004 . 1 . . . . . 205 GLY N . 27134 1 124 . 1 1 35 35 ASN H H 1 8.156 0.002 . 1 . . . . . 206 ASN H . 27134 1 125 . 1 1 35 35 ASN CA C 13 52.946 0.042 . 1 . . . . . 206 ASN CA . 27134 1 126 . 1 1 35 35 ASN CB C 13 38.485 0.013 . 1 . . . . . 206 ASN CB . 27134 1 127 . 1 1 35 35 ASN N N 15 119.169 0.010 . 1 . . . . . 206 ASN N . 27134 1 128 . 1 1 36 36 LYS H H 1 8.304 0.002 . 1 . . . . . 207 LYS H . 27134 1 129 . 1 1 36 36 LYS CA C 13 57.233 0.005 . 1 . . . . . 207 LYS CA . 27134 1 130 . 1 1 36 36 LYS CB C 13 32.318 0.019 . 1 . . . . . 207 LYS CB . 27134 1 131 . 1 1 36 36 LYS N N 15 121.238 0.000 . 1 . . . . . 207 LYS N . 27134 1 132 . 1 1 37 37 GLU H H 1 8.405 0.008 . 1 . . . . . 208 GLU H . 27134 1 133 . 1 1 37 37 GLU CA C 13 57.081 0.000 . 1 . . . . . 208 GLU CA . 27134 1 134 . 1 1 37 37 GLU CB C 13 29.165 0.001 . 1 . . . . . 208 GLU CB . 27134 1 135 . 1 1 37 37 GLU N N 15 119.774 0.004 . 1 . . . . . 208 GLU N . 27134 1 136 . 1 1 38 38 ASN H H 1 8.392 0.003 . 1 . . . . . 209 ASN H . 27134 1 137 . 1 1 38 38 ASN CA C 13 53.175 0.096 . 1 . . . . . 209 ASN CA . 27134 1 138 . 1 1 38 38 ASN CB C 13 38.080 0.010 . 1 . . . . . 209 ASN CB . 27134 1 139 . 1 1 38 38 ASN N N 15 117.336 0.018 . 1 . . . . . 209 ASN N . 27134 1 140 . 1 1 39 39 CYS H H 1 8.037 0.005 . 1 . . . . . 210 CYS H . 27134 1 141 . 1 1 39 39 CYS CA C 13 55.900 0.036 . 1 . . . . . 210 CYS CA . 27134 1 142 . 1 1 39 39 CYS CB C 13 42.003 0.000 . 1 . . . . . 210 CYS CB . 27134 1 143 . 1 1 39 39 CYS N N 15 117.680 0.005 . 1 . . . . . 210 CYS N . 27134 1 144 . 1 1 40 40 GLY H H 1 8.520 0.000 . 1 . . . . . 211 GLY H . 27134 1 145 . 1 1 40 40 GLY CA C 13 45.358 0.020 . 1 . . . . . 211 GLY CA . 27134 1 146 . 1 1 40 40 GLY N N 15 110.637 0.000 . 1 . . . . . 211 GLY N . 27134 1 147 . 1 1 41 41 ALA H H 1 8.145 0.003 . 1 . . . . . 212 ALA H . 27134 1 148 . 1 1 41 41 ALA CA C 13 52.428 0.000 . 1 . . . . . 212 ALA CA . 27134 1 149 . 1 1 41 41 ALA CB C 13 19.041 0.000 . 1 . . . . . 212 ALA CB . 27134 1 150 . 1 1 41 41 ALA N N 15 124.031 0.016 . 1 . . . . . 212 ALA N . 27134 1 151 . 1 1 42 42 ALA H H 1 8.347 0.001 . 1 . . . . . 213 ALA H . 27134 1 152 . 1 1 42 42 ALA CA C 13 52.655 0.010 . 1 . . . . . 213 ALA CA . 27134 1 153 . 1 1 42 42 ALA CB C 13 18.721 0.004 . 1 . . . . . 213 ALA CB . 27134 1 154 . 1 1 42 42 ALA N N 15 123.215 0.014 . 1 . . . . . 213 ALA N . 27134 1 155 . 1 1 43 43 THR H H 1 8.057 0.002 . 1 . . . . . 214 THR H . 27134 1 156 . 1 1 43 43 THR CA C 13 62.063 0.001 . 1 . . . . . 214 THR CA . 27134 1 157 . 1 1 43 43 THR CB C 13 69.521 0.042 . 1 . . . . . 214 THR CB . 27134 1 158 . 1 1 43 43 THR N N 15 112.774 0.004 . 1 . . . . . 214 THR N . 27134 1 159 . 1 1 44 44 SER H H 1 8.241 0.002 . 1 . . . . . 215 SER H . 27134 1 160 . 1 1 44 44 SER CA C 13 58.294 0.062 . 1 . . . . . 215 SER CA . 27134 1 161 . 1 1 44 44 SER CB C 13 63.591 0.019 . 1 . . . . . 215 SER CB . 27134 1 162 . 1 1 44 44 SER N N 15 117.934 0.014 . 1 . . . . . 215 SER N . 27134 1 163 . 1 1 45 45 LEU H H 1 8.226 0.002 . 1 . . . . . 216 LEU H . 27134 1 164 . 1 1 45 45 LEU CA C 13 55.387 0.002 . 1 . . . . . 216 LEU CA . 27134 1 165 . 1 1 45 45 LEU CB C 13 41.882 0.000 . 1 . . . . . 216 LEU CB . 27134 1 166 . 1 1 45 45 LEU N N 15 124.043 0.008 . 1 . . . . . 216 LEU N . 27134 1 167 . 1 1 46 46 LEU H H 1 8.114 0.001 . 1 . . . . . 217 LEU H . 27134 1 168 . 1 1 46 46 LEU CA C 13 55.072 0.011 . 1 . . . . . 217 LEU CA . 27134 1 169 . 1 1 46 46 LEU CB C 13 42.058 0.016 . 1 . . . . . 217 LEU CB . 27134 1 170 . 1 1 46 46 LEU N N 15 122.016 0.000 . 1 . . . . . 217 LEU N . 27134 1 171 . 1 1 47 47 SER H H 1 8.184 0.002 . 1 . . . . . 218 SER H . 27134 1 172 . 1 1 47 47 SER CA C 13 58.439 0.015 . 1 . . . . . 218 SER CA . 27134 1 173 . 1 1 47 47 SER CB C 13 63.582 0.039 . 1 . . . . . 218 SER CB . 27134 1 174 . 1 1 47 47 SER N N 15 116.072 0.000 . 1 . . . . . 218 SER N . 27134 1 175 . 1 1 48 48 ASN H H 1 8.426 0.003 . 1 . . . . . 219 ASN H . 27134 1 176 . 1 1 48 48 ASN CA C 13 53.406 0.000 . 1 . . . . . 219 ASN CA . 27134 1 177 . 1 1 48 48 ASN CB C 13 38.392 0.006 . 1 . . . . . 219 ASN CB . 27134 1 178 . 1 1 48 48 ASN N N 15 120.900 0.001 . 1 . . . . . 219 ASN N . 27134 1 179 . 1 1 49 49 SER H H 1 8.322 0.000 . 1 . . . . . 220 SER H . 27134 1 180 . 1 1 49 49 SER CA C 13 58.836 0.000 . 1 . . . . . 220 SER CA . 27134 1 181 . 1 1 49 49 SER CB C 13 63.392 0.000 . 1 . . . . . 220 SER CB . 27134 1 182 . 1 1 49 49 SER N N 15 116.323 0.000 . 1 . . . . . 220 SER N . 27134 1 183 . 1 1 50 50 SER H H 1 8.322 0.000 . 1 . . . . . 221 SER H . 27134 1 184 . 1 1 50 50 SER CA C 13 58.983 0.022 . 1 . . . . . 221 SER CA . 27134 1 185 . 1 1 50 50 SER CB C 13 63.309 0.072 . 1 . . . . . 221 SER CB . 27134 1 186 . 1 1 50 50 SER N N 15 117.964 0.000 . 1 . . . . . 221 SER N . 27134 1 187 . 1 1 51 51 LEU H H 1 8.054 0.002 . 1 . . . . . 222 LEU H . 27134 1 188 . 1 1 51 51 LEU CA C 13 55.545 0.051 . 1 . . . . . 222 LEU CA . 27134 1 189 . 1 1 51 51 LEU CB C 13 41.921 0.025 . 1 . . . . . 222 LEU CB . 27134 1 190 . 1 1 51 51 LEU N N 15 123.158 0.007 . 1 . . . . . 222 LEU N . 27134 1 191 . 1 1 52 52 GLU H H 1 8.050 0.004 . 1 . . . . . 223 GLU H . 27134 1 192 . 1 1 52 52 GLU CA C 13 56.642 0.076 . 1 . . . . . 223 GLU CA . 27134 1 193 . 1 1 52 52 GLU CB C 13 29.569 0.049 . 1 . . . . . 223 GLU CB . 27134 1 194 . 1 1 52 52 GLU N N 15 120.107 0.000 . 1 . . . . . 223 GLU N . 27134 1 195 . 1 1 53 53 HIS H H 1 8.354 0.001 . 1 . . . . . 224 HIS H . 27134 1 196 . 1 1 53 53 HIS CA C 13 55.199 0.000 . 1 . . . . . 224 HIS CA . 27134 1 197 . 1 1 53 53 HIS CB C 13 28.633 0.000 . 1 . . . . . 224 HIS CB . 27134 1 198 . 1 1 53 53 HIS N N 15 118.684 0.000 . 1 . . . . . 224 HIS N . 27134 1 stop_ save_ save_assigned_chem_shift_C-terminal_domain_of_MSP2_in_presence_of_lipid_list_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_C-terminal_domain_of_MSP2_in_presence_of_lipid_list_2 _Assigned_chem_shift_list.Entry_ID 27134 _Assigned_chem_shift_list.ID 2 _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 6 '3D HNCACB' . . . 27134 2 7 '3D HNCOCA' . . . 27134 2 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 2 $CcpNMR . . 27134 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 PRO CA C 13 62.655 0.000 . 1 . . . . . 173 PRO CA . 27134 2 2 . 1 1 2 2 PRO CB C 13 31.594 0.000 . 1 . . . . . 173 PRO CB . 27134 2 3 . 1 1 3 3 GLU H H 1 8.643 0.002 . 1 . . . . . 174 GLU H . 27134 2 4 . 1 1 3 3 GLU CA C 13 56.196 0.026 . 1 . . . . . 174 GLU CA . 27134 2 5 . 1 1 3 3 GLU CB C 13 29.658 0.026 . 1 . . . . . 174 GLU CB . 27134 2 6 . 1 1 3 3 GLU N N 15 121.790 0.149 . 1 . . . . . 174 GLU N . 27134 2 7 . 1 1 4 4 ASN H H 1 8.558 0.001 . 1 . . . . . 175 ASN H . 27134 2 8 . 1 1 4 4 ASN CA C 13 52.817 0.000 . 1 . . . . . 175 ASN CA . 27134 2 9 . 1 1 4 4 ASN CB C 13 38.444 0.020 . 1 . . . . . 175 ASN CB . 27134 2 10 . 1 1 4 4 ASN N N 15 120.589 0.047 . 1 . . . . . 175 ASN N . 27134 2 11 . 1 1 5 5 LYS H H 1 8.453 0.003 . 1 . . . . . 176 LYS H . 27134 2 12 . 1 1 5 5 LYS CA C 13 56.263 0.015 . 1 . . . . . 176 LYS CA . 27134 2 13 . 1 1 5 5 LYS CB C 13 32.532 0.046 . 1 . . . . . 176 LYS CB . 27134 2 14 . 1 1 5 5 LYS N N 15 122.387 0.001 . 1 . . . . . 176 LYS N . 27134 2 15 . 1 1 6 6 GLY H H 1 8.476 0.001 . 1 . . . . . 177 GLY H . 27134 2 16 . 1 1 6 6 GLY CA C 13 45.122 0.004 . 1 . . . . . 177 GLY CA . 27134 2 17 . 1 1 6 6 GLY N N 15 109.556 0.035 . 1 . . . . . 177 GLY N . 27134 2 18 . 1 1 7 7 THR H H 1 8.139 0.002 . 1 . . . . . 178 THR H . 27134 2 19 . 1 1 7 7 THR CA C 13 61.759 0.011 . 1 . . . . . 178 THR CA . 27134 2 20 . 1 1 7 7 THR CB C 13 69.411 0.013 . 1 . . . . . 178 THR CB . 27134 2 21 . 1 1 7 7 THR N N 15 112.958 0.000 . 1 . . . . . 178 THR N . 27134 2 22 . 1 1 8 8 GLY H H 1 8.513 0.001 . 1 . . . . . 179 GLY H . 27134 2 23 . 1 1 8 8 GLY CA C 13 45.123 0.044 . 1 . . . . . 179 GLY CA . 27134 2 24 . 1 1 8 8 GLY N N 15 111.072 0.006 . 1 . . . . . 179 GLY N . 27134 2 25 . 1 1 9 9 GLN H H 1 8.243 0.002 . 1 . . . . . 180 GLN H . 27134 2 26 . 1 1 9 9 GLN CA C 13 55.528 0.006 . 1 . . . . . 180 GLN CA . 27134 2 27 . 1 1 9 9 GLN CB C 13 29.307 0.000 . 1 . . . . . 180 GLN CB . 27134 2 28 . 1 1 9 9 GLN N N 15 119.601 0.003 . 1 . . . . . 180 GLN N . 27134 2 29 . 1 1 10 10 HIS H H 1 8.612 0.002 . 1 . . . . . 181 HIS H . 27134 2 30 . 1 1 10 10 HIS CA C 13 54.916 0.009 . 1 . . . . . 181 HIS CA . 27134 2 31 . 1 1 10 10 HIS CB C 13 28.664 0.004 . 1 . . . . . 181 HIS CB . 27134 2 32 . 1 1 10 10 HIS N N 15 119.286 0.006 . 1 . . . . . 181 HIS N . 27134 2 33 . 1 1 11 11 GLY H H 1 8.464 0.002 . 1 . . . . . 182 GLY H . 27134 2 34 . 1 1 11 11 GLY CA C 13 44.970 0.017 . 1 . . . . . 182 GLY CA . 27134 2 35 . 1 1 11 11 GLY N N 15 109.634 0.025 . 1 . . . . . 182 GLY N . 27134 2 36 . 1 1 12 12 HIS H H 1 8.551 0.008 . 1 . . . . . 183 HIS H . 27134 2 37 . 1 1 12 12 HIS CA C 13 54.986 0.008 . 1 . . . . . 183 HIS CA . 27134 2 38 . 1 1 12 12 HIS CB C 13 28.845 0.014 . 1 . . . . . 183 HIS CB . 27134 2 39 . 1 1 12 12 HIS N N 15 117.948 0.033 . 1 . . . . . 183 HIS N . 27134 2 40 . 1 1 13 13 MET H H 1 8.563 0.004 . 1 . . . . . 184 MET H . 27134 2 41 . 1 1 13 13 MET CA C 13 55.480 0.004 . 1 . . . . . 184 MET CA . 27134 2 42 . 1 1 13 13 MET CB C 13 32.571 0.000 . 1 . . . . . 184 MET CB . 27134 2 43 . 1 1 13 13 MET N N 15 120.996 0.075 . 1 . . . . . 184 MET N . 27134 2 44 . 1 1 14 14 HIS H H 1 8.629 0.001 . 1 . . . . . 185 HIS H . 27134 2 45 . 1 1 14 14 HIS CA C 13 55.120 0.001 . 1 . . . . . 185 HIS CA . 27134 2 46 . 1 1 14 14 HIS CB C 13 28.769 0.015 . 1 . . . . . 185 HIS CB . 27134 2 47 . 1 1 14 14 HIS N N 15 119.496 0.044 . 1 . . . . . 185 HIS N . 27134 2 48 . 1 1 15 15 GLY H H 1 8.557 0.000 . 1 . . . . . 186 GLY H . 27134 2 49 . 1 1 15 15 GLY CA C 13 44.939 0.001 . 1 . . . . . 186 GLY CA . 27134 2 50 . 1 1 15 15 GLY N N 15 110.306 0.001 . 1 . . . . . 186 GLY N . 27134 2 51 . 1 1 16 16 SER H H 1 8.342 0.001 . 1 . . . . . 187 SER H . 27134 2 52 . 1 1 16 16 SER CA C 13 58.121 0.031 . 1 . . . . . 187 SER CA . 27134 2 53 . 1 1 16 16 SER CB C 13 63.744 0.020 . 1 . . . . . 187 SER CB . 27134 2 54 . 1 1 16 16 SER N N 15 115.809 0.041 . 1 . . . . . 187 SER N . 27134 2 55 . 1 1 17 17 ARG H H 1 8.526 0.002 . 1 . . . . . 188 ARG H . 27134 2 56 . 1 1 17 17 ARG CA C 13 56.093 0.002 . 1 . . . . . 188 ARG CA . 27134 2 57 . 1 1 17 17 ARG CB C 13 30.203 0.029 . 1 . . . . . 188 ARG CB . 27134 2 58 . 1 1 17 17 ARG N N 15 122.841 0.097 . 1 . . . . . 188 ARG N . 27134 2 59 . 1 1 18 18 ASN H H 1 8.441 0.003 . 1 . . . . . 189 ASN H . 27134 2 60 . 1 1 18 18 ASN CA C 13 52.824 0.005 . 1 . . . . . 189 ASN CA . 27134 2 61 . 1 1 18 18 ASN CB C 13 38.400 0.005 . 1 . . . . . 189 ASN CB . 27134 2 62 . 1 1 18 18 ASN N N 15 119.381 0.002 . 1 . . . . . 189 ASN N . 27134 2 63 . 1 1 19 19 ASN H H 1 8.349 0.001 . 1 . . . . . 190 ASN H . 27134 2 64 . 1 1 19 19 ASN CA C 13 52.946 0.004 . 1 . . . . . 190 ASN CA . 27134 2 65 . 1 1 19 19 ASN CB C 13 38.577 0.002 . 1 . . . . . 190 ASN CB . 27134 2 66 . 1 1 19 19 ASN N N 15 119.249 0.067 . 1 . . . . . 190 ASN N . 27134 2 67 . 1 1 20 20 HIS H H 1 8.378 0.003 . 1 . . . . . 191 HIS H . 27134 2 68 . 1 1 20 20 HIS CA C 13 53.196 0.000 . 1 . . . . . 191 HIS CA . 27134 2 69 . 1 1 20 20 HIS CB C 13 28.168 0.000 . 1 . . . . . 191 HIS CB . 27134 2 70 . 1 1 20 20 HIS N N 15 119.161 0.060 . 1 . . . . . 191 HIS N . 27134 2 71 . 1 1 21 21 PRO CA C 13 63.055 0.000 . 1 . . . . . 192 PRO CA . 27134 2 72 . 1 1 21 21 PRO CB C 13 31.685 0.000 . 1 . . . . . 192 PRO CB . 27134 2 73 . 1 1 22 22 GLN H H 1 8.642 0.001 . 1 . . . . . 193 GLN H . 27134 2 74 . 1 1 22 22 GLN CA C 13 55.633 0.004 . 1 . . . . . 193 GLN CA . 27134 2 75 . 1 1 22 22 GLN CB C 13 29.243 0.013 . 1 . . . . . 193 GLN CB . 27134 2 76 . 1 1 22 22 GLN N N 15 120.915 0.000 . 1 . . . . . 193 GLN N . 27134 2 77 . 1 1 23 23 ASN H H 1 8.566 0.002 . 1 . . . . . 194 ASN H . 27134 2 78 . 1 1 23 23 ASN CA C 13 52.937 0.085 . 1 . . . . . 194 ASN CA . 27134 2 79 . 1 1 23 23 ASN CB C 13 38.463 0.005 . 1 . . . . . 194 ASN CB . 27134 2 80 . 1 1 23 23 ASN N N 15 120.183 0.000 . 1 . . . . . 194 ASN N . 27134 2 81 . 1 1 24 24 THR H H 1 8.241 0.002 . 1 . . . . . 195 THR H . 27134 2 82 . 1 1 24 24 THR CA C 13 61.797 0.072 . 1 . . . . . 195 THR CA . 27134 2 83 . 1 1 24 24 THR CB C 13 69.445 0.001 . 1 . . . . . 195 THR CB . 27134 2 84 . 1 1 24 24 THR N N 15 114.380 0.001 . 1 . . . . . 195 THR N . 27134 2 85 . 1 1 25 25 SER H H 1 8.408 0.001 . 1 . . . . . 196 SER H . 27134 2 86 . 1 1 25 25 SER CA C 13 58.367 0.039 . 1 . . . . . 196 SER CA . 27134 2 87 . 1 1 25 25 SER CB C 13 63.436 0.010 . 1 . . . . . 196 SER CB . 27134 2 88 . 1 1 25 25 SER N N 15 117.793 0.012 . 1 . . . . . 196 SER N . 27134 2 89 . 1 1 26 26 ASP H H 1 8.384 0.002 . 1 . . . . . 197 ASP H . 27134 2 90 . 1 1 26 26 ASP CA C 13 54.332 0.008 . 1 . . . . . 197 ASP CA . 27134 2 91 . 1 1 26 26 ASP CB C 13 40.252 0.007 . 1 . . . . . 197 ASP CB . 27134 2 92 . 1 1 26 26 ASP N N 15 122.257 0.003 . 1 . . . . . 197 ASP N . 27134 2 93 . 1 1 27 27 SER H H 1 8.224 0.003 . 1 . . . . . 198 SER H . 27134 2 94 . 1 1 27 27 SER CA C 13 58.659 0.008 . 1 . . . . . 198 SER CA . 27134 2 95 . 1 1 27 27 SER CB C 13 63.336 0.012 . 1 . . . . . 198 SER CB . 27134 2 96 . 1 1 27 27 SER N N 15 116.072 0.001 . 1 . . . . . 198 SER N . 27134 2 97 . 1 1 28 28 GLN H H 1 8.293 0.003 . 1 . . . . . 199 GLN H . 27134 2 98 . 1 1 28 28 GLN CA C 13 55.853 0.012 . 1 . . . . . 199 GLN CA . 27134 2 99 . 1 1 28 28 GLN CB C 13 28.857 0.016 . 1 . . . . . 199 GLN CB . 27134 2 100 . 1 1 28 28 GLN N N 15 121.660 0.001 . 1 . . . . . 199 GLN N . 27134 2 101 . 1 1 29 29 LYS H H 1 8.175 0.001 . 1 . . . . . 200 LYS H . 27134 2 102 . 1 1 29 29 LYS CA C 13 56.228 0.076 . 1 . . . . . 200 LYS CA . 27134 2 103 . 1 1 29 29 LYS CB C 13 32.621 0.017 . 1 . . . . . 200 LYS CB . 27134 2 104 . 1 1 29 29 LYS N N 15 121.912 0.023 . 1 . . . . . 200 LYS N . 27134 2 105 . 1 1 30 30 GLU H H 1 8.365 0.002 . 1 . . . . . 201 GLU H . 27134 2 106 . 1 1 30 30 GLU CA C 13 56.070 0.006 . 1 . . . . . 201 GLU CA . 27134 2 107 . 1 1 30 30 GLU CB C 13 29.344 0.028 . 1 . . . . . 201 GLU CB . 27134 2 108 . 1 1 30 30 GLU N N 15 120.929 0.181 . 1 . . . . . 201 GLU N . 27134 2 109 . 1 1 31 31 CYS H H 1 8.593 0.002 . 1 . . . . . 202 CYS H . 27134 2 110 . 1 1 31 31 CYS CA C 13 55.526 0.012 . 1 . . . . . 202 CYS CA . 27134 2 111 . 1 1 31 31 CYS CB C 13 40.641 0.005 . 1 . . . . . 202 CYS CB . 27134 2 112 . 1 1 31 31 CYS N N 15 120.677 0.080 . 1 . . . . . 202 CYS N . 27134 2 113 . 1 1 32 32 THR H H 1 8.351 0.002 . 1 . . . . . 203 THR H . 27134 2 114 . 1 1 32 32 THR CA C 13 61.898 0.011 . 1 . . . . . 203 THR CA . 27134 2 115 . 1 1 32 32 THR CB C 13 69.810 0.014 . 1 . . . . . 203 THR CB . 27134 2 116 . 1 1 32 32 THR N N 15 116.043 0.006 . 1 . . . . . 203 THR N . 27134 2 117 . 1 1 33 33 ASP H H 1 8.336 0.002 . 1 . . . . . 204 ASP H . 27134 2 118 . 1 1 33 33 ASP CA C 13 54.633 0.000 . 1 . . . . . 204 ASP CA . 27134 2 119 . 1 1 33 33 ASP CB C 13 40.312 0.024 . 1 . . . . . 204 ASP CB . 27134 2 120 . 1 1 33 33 ASP N N 15 121.100 0.058 . 1 . . . . . 204 ASP N . 27134 2 121 . 1 1 34 34 GLY H H 1 8.349 0.002 . 1 . . . . . 205 GLY H . 27134 2 122 . 1 1 34 34 GLY CA C 13 45.494 0.019 . 1 . . . . . 205 GLY CA . 27134 2 123 . 1 1 34 34 GLY N N 15 108.591 0.000 . 1 . . . . . 205 GLY N . 27134 2 124 . 1 1 35 35 ASN H H 1 8.139 0.001 . 1 . . . . . 206 ASN H . 27134 2 125 . 1 1 35 35 ASN CA C 13 52.836 0.005 . 1 . . . . . 206 ASN CA . 27134 2 126 . 1 1 35 35 ASN CB C 13 38.460 0.019 . 1 . . . . . 206 ASN CB . 27134 2 127 . 1 1 35 35 ASN N N 15 119.155 0.013 . 1 . . . . . 206 ASN N . 27134 2 128 . 1 1 36 36 LYS H H 1 8.313 0.000 . 1 . . . . . 207 LYS H . 27134 2 129 . 1 1 36 36 LYS CA C 13 57.025 0.000 . 1 . . . . . 207 LYS CA . 27134 2 130 . 1 1 36 36 LYS CB C 13 32.312 0.016 . 1 . . . . . 207 LYS CB . 27134 2 131 . 1 1 36 36 LYS N N 15 121.165 0.002 . 1 . . . . . 207 LYS N . 27134 2 132 . 1 1 37 37 GLU H H 1 8.403 0.006 . 1 . . . . . 208 GLU H . 27134 2 133 . 1 1 37 37 GLU CA C 13 56.943 0.002 . 1 . . . . . 208 GLU CA . 27134 2 134 . 1 1 37 37 GLU CB C 13 29.055 0.014 . 1 . . . . . 208 GLU CB . 27134 2 135 . 1 1 37 37 GLU N N 15 119.506 0.000 . 1 . . . . . 208 GLU N . 27134 2 136 . 1 1 38 38 ASN H H 1 8.377 0.002 . 1 . . . . . 209 ASN H . 27134 2 137 . 1 1 38 38 ASN CA C 13 53.163 0.052 . 1 . . . . . 209 ASN CA . 27134 2 138 . 1 1 38 38 ASN CB C 13 38.054 0.005 . 1 . . . . . 209 ASN CB . 27134 2 139 . 1 1 38 38 ASN N N 15 117.320 0.002 . 1 . . . . . 209 ASN N . 27134 2 140 . 1 1 39 39 CYS H H 1 8.047 0.004 . 1 . . . . . 210 CYS H . 27134 2 141 . 1 1 39 39 CYS CA C 13 55.754 0.027 . 1 . . . . . 210 CYS CA . 27134 2 142 . 1 1 39 39 CYS CB C 13 41.974 0.015 . 1 . . . . . 210 CYS CB . 27134 2 143 . 1 1 39 39 CYS N N 15 117.778 0.044 . 1 . . . . . 210 CYS N . 27134 2 144 . 1 1 40 40 GLY H H 1 8.514 0.002 . 1 . . . . . 211 GLY H . 27134 2 145 . 1 1 40 40 GLY CA C 13 45.207 0.051 . 1 . . . . . 211 GLY CA . 27134 2 146 . 1 1 40 40 GLY N N 15 110.467 0.115 . 1 . . . . . 211 GLY N . 27134 2 147 . 1 1 41 41 ALA H H 1 8.244 0.002 . 1 . . . . . 212 ALA H . 27134 2 148 . 1 1 41 41 ALA CA C 13 52.521 0.006 . 1 . . . . . 212 ALA CA . 27134 2 149 . 1 1 41 41 ALA CB C 13 19.109 0.016 . 1 . . . . . 212 ALA CB . 27134 2 150 . 1 1 41 41 ALA N N 15 124.087 0.001 . 1 . . . . . 212 ALA N . 27134 2 151 . 1 1 42 42 ALA H H 1 8.497 0.004 . 1 . . . . . 213 ALA H . 27134 2 152 . 1 1 42 42 ALA CA C 13 52.829 0.028 . 1 . . . . . 213 ALA CA . 27134 2 153 . 1 1 42 42 ALA CB C 13 18.652 0.000 . 1 . . . . . 213 ALA CB . 27134 2 154 . 1 1 42 42 ALA N N 15 122.979 0.000 . 1 . . . . . 213 ALA N . 27134 2 155 . 1 1 43 43 THR H H 1 8.090 0.003 . 1 . . . . . 214 THR H . 27134 2 156 . 1 1 43 43 THR CA C 13 62.094 0.043 . 1 . . . . . 214 THR CA . 27134 2 157 . 1 1 43 43 THR CB C 13 69.298 0.072 . 1 . . . . . 214 THR CB . 27134 2 158 . 1 1 43 43 THR N N 15 112.367 0.026 . 1 . . . . . 214 THR N . 27134 2 159 . 1 1 44 44 SER H H 1 8.237 0.001 . 1 . . . . . 215 SER H . 27134 2 160 . 1 1 44 44 SER CA C 13 58.413 0.036 . 1 . . . . . 215 SER CA . 27134 2 161 . 1 1 44 44 SER CB C 13 63.629 0.015 . 1 . . . . . 215 SER CB . 27134 2 162 . 1 1 44 44 SER N N 15 117.898 0.000 . 1 . . . . . 215 SER N . 27134 2 163 . 1 1 45 45 LEU H H 1 8.591 0.005 . 1 . . . . . 216 LEU H . 27134 2 164 . 1 1 45 45 LEU CA C 13 56.476 0.012 . 1 . . . . . 216 LEU CA . 27134 2 165 . 1 1 45 45 LEU CB C 13 42.076 0.003 . 1 . . . . . 216 LEU CB . 27134 2 166 . 1 1 45 45 LEU N N 15 124.602 0.005 . 1 . . . . . 216 LEU N . 27134 2 167 . 1 1 46 46 LEU H H 1 8.095 0.001 . 1 . . . . . 217 LEU H . 27134 2 168 . 1 1 46 46 LEU CA C 13 54.907 0.010 . 1 . . . . . 217 LEU CA . 27134 2 169 . 1 1 46 46 LEU CB C 13 41.610 0.007 . 1 . . . . . 217 LEU CB . 27134 2 170 . 1 1 46 46 LEU N N 15 117.959 0.101 . 1 . . . . . 217 LEU N . 27134 2 171 . 1 1 47 47 SER H H 1 7.974 0.002 . 1 . . . . . 218 SER H . 27134 2 172 . 1 1 47 47 SER CA C 13 58.406 0.003 . 1 . . . . . 218 SER CA . 27134 2 173 . 1 1 47 47 SER CB C 13 63.624 0.015 . 1 . . . . . 218 SER CB . 27134 2 174 . 1 1 47 47 SER N N 15 114.790 0.007 . 1 . . . . . 218 SER N . 27134 2 175 . 1 1 48 48 ASN H H 1 8.398 0.006 . 1 . . . . . 219 ASN H . 27134 2 176 . 1 1 48 48 ASN CA C 13 53.667 0.017 . 1 . . . . . 219 ASN CA . 27134 2 177 . 1 1 48 48 ASN CB C 13 38.595 0.073 . 1 . . . . . 219 ASN CB . 27134 2 178 . 1 1 48 48 ASN N N 15 120.235 0.000 . 1 . . . . . 219 ASN N . 27134 2 179 . 1 1 49 49 SER H H 1 8.249 0.001 . 1 . . . . . 220 SER H . 27134 2 180 . 1 1 49 49 SER CA C 13 59.096 0.003 . 1 . . . . . 220 SER CA . 27134 2 181 . 1 1 49 49 SER CB C 13 63.683 0.002 . 1 . . . . . 220 SER CB . 27134 2 182 . 1 1 49 49 SER N N 15 116.019 0.002 . 1 . . . . . 220 SER N . 27134 2 183 . 1 1 50 50 SER H H 1 8.491 0.009 . 1 . . . . . 221 SER H . 27134 2 184 . 1 1 50 50 SER CA C 13 59.627 0.003 . 1 . . . . . 221 SER CA . 27134 2 185 . 1 1 50 50 SER CB C 13 63.173 0.015 . 1 . . . . . 221 SER CB . 27134 2 186 . 1 1 50 50 SER N N 15 118.237 0.000 . 1 . . . . . 221 SER N . 27134 2 187 . 1 1 51 51 LEU H H 1 8.134 0.003 . 1 . . . . . 222 LEU H . 27134 2 188 . 1 1 51 51 LEU CA C 13 55.948 0.004 . 1 . . . . . 222 LEU CA . 27134 2 189 . 1 1 51 51 LEU CB C 13 41.805 0.034 . 1 . . . . . 222 LEU CB . 27134 2 190 . 1 1 51 51 LEU N N 15 121.942 0.002 . 1 . . . . . 222 LEU N . 27134 2 191 . 1 1 52 52 GLU H H 1 7.962 0.007 . 1 . . . . . 223 GLU H . 27134 2 192 . 1 1 52 52 GLU CA C 13 56.707 0.016 . 1 . . . . . 223 GLU CA . 27134 2 193 . 1 1 52 52 GLU CB C 13 28.907 0.019 . 1 . . . . . 223 GLU CB . 27134 2 194 . 1 1 52 52 GLU N N 15 117.999 0.057 . 1 . . . . . 223 GLU N . 27134 2 195 . 1 1 53 53 HIS H H 1 8.233 0.005 . 1 . . . . . 224 HIS H . 27134 2 196 . 1 1 53 53 HIS CA C 13 55.265 0.000 . 1 . . . . . 224 HIS CA . 27134 2 197 . 1 1 53 53 HIS CB C 13 28.003 0.000 . 1 . . . . . 224 HIS CB . 27134 2 198 . 1 1 53 53 HIS N N 15 117.147 0.000 . 1 . . . . . 224 HIS N . 27134 2 stop_ save_