data_27994 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27994 _Entry.Title ; chemical shift assignments for RCAN1 residues 89-197 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-08-09 _Entry.Accession_date 2019-08-09 _Entry.Last_release_date 2019-08-09 _Entry.Original_release_date 2019-08-09 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _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 . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Wolfgang Peti . . . . 27994 2 Yang Li . . . . 27994 3 Rebecca Page . . . . 27994 4 Simina Grigoriu . . . . 27994 5 Wolfgang Peti . . . . 27994 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27994 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 172 27994 '15N chemical shifts' 89 27994 '1H chemical shifts' 89 27994 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 . . 2020-09-24 2019-08-09 update BMRB 'update entry citation' 27994 1 . . 2020-07-09 2019-08-09 original author 'original release' 27994 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27995 'phosphorylated RCAN1 residues 89-197' 27994 BMRB 27996 'calcineurin catalytic subunit A residues 27-348 in complex with RCAN1 128-164' 27994 BMRB 27997 'RCAN1 residues 128-164 in complex with calcineurin catalytic subunit A residues 27-348' 27994 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27994 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 32936779 _Citation.DOI 10.1126/sciadv.aba3681 _Citation.Full_citation . _Citation.Title ; The structure of the RCAN1:CN complex explains the inhibition of and substrate recruitment by calcineurin ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Sci. Adv.' _Citation.Journal_name_full 'Science Advances' _Citation.Journal_volume 6 _Citation.Journal_issue 27 _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 3681 _Citation.Page_last 3681 _Citation.Year 2020 _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 Yang Li Y. . . . 27994 1 2 Sarah Sheftic S. R. . . 27994 1 3 Simina Grigoriu S. . . . 27994 1 4 Charles Schwieters C. D. . . 27994 1 5 Rebecca Page R. . . . 27994 1 6 Wolfgang Peti W. . . . 27994 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27994 _Assembly.ID 1 _Assembly.Name 'RCAN1 residues 89-197' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 RCAN1 1 $RCAN1_residues_89-197 A . yes native no no . . . 27994 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_RCAN1_residues_89-197 _Entity.Sf_category entity _Entity.Sf_framecode RCAN1_residues_89-197 _Entity.Entry_ID 27994 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name RCAN1_residues_89-197 _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 ; GHMLHIGSSHLAPPNPDKQF LISPPASPPVGWKQVEDATP VINYDLLYAISKLGPGEKYE LHAATDTTPSVVVHVCESDQ EKEEEEEMERMRRPKPKIIQ TRRPEYTPIHLS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue L 4 is residue L 89 in RCAN1 sequence' _Entity.Polymer_author_seq_details 'GHM are cloning artifact; RCAN1 sequence starts with LHIG' _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 112 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 yes UNP P53805-2 . RCAN1 . . . . . . . . . . . . . . 27994 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 . GLY . 27994 1 2 . HIS . 27994 1 3 . MET . 27994 1 4 . LEU . 27994 1 5 . HIS . 27994 1 6 . ILE . 27994 1 7 . GLY . 27994 1 8 . SER . 27994 1 9 . SER . 27994 1 10 . HIS . 27994 1 11 . LEU . 27994 1 12 . ALA . 27994 1 13 . PRO . 27994 1 14 . PRO . 27994 1 15 . ASN . 27994 1 16 . PRO . 27994 1 17 . ASP . 27994 1 18 . LYS . 27994 1 19 . GLN . 27994 1 20 . PHE . 27994 1 21 . LEU . 27994 1 22 . ILE . 27994 1 23 . SER . 27994 1 24 . PRO . 27994 1 25 . PRO . 27994 1 26 . ALA . 27994 1 27 . SER . 27994 1 28 . PRO . 27994 1 29 . PRO . 27994 1 30 . VAL . 27994 1 31 . GLY . 27994 1 32 . TRP . 27994 1 33 . LYS . 27994 1 34 . GLN . 27994 1 35 . VAL . 27994 1 36 . GLU . 27994 1 37 . ASP . 27994 1 38 . ALA . 27994 1 39 . THR . 27994 1 40 . PRO . 27994 1 41 . VAL . 27994 1 42 . ILE . 27994 1 43 . ASN . 27994 1 44 . TYR . 27994 1 45 . ASP . 27994 1 46 . LEU . 27994 1 47 . LEU . 27994 1 48 . TYR . 27994 1 49 . ALA . 27994 1 50 . ILE . 27994 1 51 . SER . 27994 1 52 . LYS . 27994 1 53 . LEU . 27994 1 54 . GLY . 27994 1 55 . PRO . 27994 1 56 . GLY . 27994 1 57 . GLU . 27994 1 58 . LYS . 27994 1 59 . TYR . 27994 1 60 . GLU . 27994 1 61 . LEU . 27994 1 62 . HIS . 27994 1 63 . ALA . 27994 1 64 . ALA . 27994 1 65 . THR . 27994 1 66 . ASP . 27994 1 67 . THR . 27994 1 68 . THR . 27994 1 69 . PRO . 27994 1 70 . SER . 27994 1 71 . VAL . 27994 1 72 . VAL . 27994 1 73 . VAL . 27994 1 74 . HIS . 27994 1 75 . VAL . 27994 1 76 . CYS . 27994 1 77 . GLU . 27994 1 78 . SER . 27994 1 79 . ASP . 27994 1 80 . GLN . 27994 1 81 . GLU . 27994 1 82 . LYS . 27994 1 83 . GLU . 27994 1 84 . GLU . 27994 1 85 . GLU . 27994 1 86 . GLU . 27994 1 87 . GLU . 27994 1 88 . MET . 27994 1 89 . GLU . 27994 1 90 . ARG . 27994 1 91 . MET . 27994 1 92 . ARG . 27994 1 93 . ARG . 27994 1 94 . PRO . 27994 1 95 . LYS . 27994 1 96 . PRO . 27994 1 97 . LYS . 27994 1 98 . ILE . 27994 1 99 . ILE . 27994 1 100 . GLN . 27994 1 101 . THR . 27994 1 102 . ARG . 27994 1 103 . ARG . 27994 1 104 . PRO . 27994 1 105 . GLU . 27994 1 106 . TYR . 27994 1 107 . THR . 27994 1 108 . PRO . 27994 1 109 . ILE . 27994 1 110 . HIS . 27994 1 111 . LEU . 27994 1 112 . SER . 27994 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27994 1 . HIS 2 2 27994 1 . MET 3 3 27994 1 . LEU 4 4 27994 1 . HIS 5 5 27994 1 . ILE 6 6 27994 1 . GLY 7 7 27994 1 . SER 8 8 27994 1 . SER 9 9 27994 1 . HIS 10 10 27994 1 . LEU 11 11 27994 1 . ALA 12 12 27994 1 . PRO 13 13 27994 1 . PRO 14 14 27994 1 . ASN 15 15 27994 1 . PRO 16 16 27994 1 . ASP 17 17 27994 1 . LYS 18 18 27994 1 . GLN 19 19 27994 1 . PHE 20 20 27994 1 . LEU 21 21 27994 1 . ILE 22 22 27994 1 . SER 23 23 27994 1 . PRO 24 24 27994 1 . PRO 25 25 27994 1 . ALA 26 26 27994 1 . SER 27 27 27994 1 . PRO 28 28 27994 1 . PRO 29 29 27994 1 . VAL 30 30 27994 1 . GLY 31 31 27994 1 . TRP 32 32 27994 1 . LYS 33 33 27994 1 . GLN 34 34 27994 1 . VAL 35 35 27994 1 . GLU 36 36 27994 1 . ASP 37 37 27994 1 . ALA 38 38 27994 1 . THR 39 39 27994 1 . PRO 40 40 27994 1 . VAL 41 41 27994 1 . ILE 42 42 27994 1 . ASN 43 43 27994 1 . TYR 44 44 27994 1 . ASP 45 45 27994 1 . LEU 46 46 27994 1 . LEU 47 47 27994 1 . TYR 48 48 27994 1 . ALA 49 49 27994 1 . ILE 50 50 27994 1 . SER 51 51 27994 1 . LYS 52 52 27994 1 . LEU 53 53 27994 1 . GLY 54 54 27994 1 . PRO 55 55 27994 1 . GLY 56 56 27994 1 . GLU 57 57 27994 1 . LYS 58 58 27994 1 . TYR 59 59 27994 1 . GLU 60 60 27994 1 . LEU 61 61 27994 1 . HIS 62 62 27994 1 . ALA 63 63 27994 1 . ALA 64 64 27994 1 . THR 65 65 27994 1 . ASP 66 66 27994 1 . THR 67 67 27994 1 . THR 68 68 27994 1 . PRO 69 69 27994 1 . SER 70 70 27994 1 . VAL 71 71 27994 1 . VAL 72 72 27994 1 . VAL 73 73 27994 1 . HIS 74 74 27994 1 . VAL 75 75 27994 1 . CYS 76 76 27994 1 . GLU 77 77 27994 1 . SER 78 78 27994 1 . ASP 79 79 27994 1 . GLN 80 80 27994 1 . GLU 81 81 27994 1 . LYS 82 82 27994 1 . GLU 83 83 27994 1 . GLU 84 84 27994 1 . GLU 85 85 27994 1 . GLU 86 86 27994 1 . GLU 87 87 27994 1 . MET 88 88 27994 1 . GLU 89 89 27994 1 . ARG 90 90 27994 1 . MET 91 91 27994 1 . ARG 92 92 27994 1 . ARG 93 93 27994 1 . PRO 94 94 27994 1 . LYS 95 95 27994 1 . PRO 96 96 27994 1 . LYS 97 97 27994 1 . ILE 98 98 27994 1 . ILE 99 99 27994 1 . GLN 100 100 27994 1 . THR 101 101 27994 1 . ARG 102 102 27994 1 . ARG 103 103 27994 1 . PRO 104 104 27994 1 . GLU 105 105 27994 1 . TYR 106 106 27994 1 . THR 107 107 27994 1 . PRO 108 108 27994 1 . ILE 109 109 27994 1 . HIS 110 110 27994 1 . LEU 111 111 27994 1 . SER 112 112 27994 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 27994 _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 $RCAN1_residues_89-197 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27994 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 27994 _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 $RCAN1_residues_89-197 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pTHMT . . . 27994 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27994 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'RCAN1 residues 89-197' '[U-99% 13C; U-99% 15N]' . . 1 $RCAN1_residues_89-197 . . 0.2 . . mM . . . . 27994 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 27994 1 3 'sodium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 27994 1 4 TCEP 'natural abundance' . . . . . . 0.5 . . mM . . . . 27994 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27994 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 27994 1 pH 6.2 . pH 27994 1 pressure 1 . atm 27994 1 temperature 298 . K 27994 1 stop_ save_ ############################ # Computer software used # ############################ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 27994 _Software.ID 1 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 27994 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27994 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27994 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 27994 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 27994 2 . processing 27994 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 27994 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details 'equipped with a 5 mm TCI HCN z-gradient cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27994 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 850 'equipped with a 5 mm TCI HCN z-gradient cryoprobe' . . 27994 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 27994 _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 . . . . . . . . . . . . . . . . 27994 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27994 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27994 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 27994 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27994 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27994 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27994 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27994 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27994 1 2 '3D HNCACB' . . . 27994 1 3 '3D HNCA' . . . 27994 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 MET H H 1 8.429 0.020 . 1 . . . . . 3 MET H . 27994 1 2 . 1 . 1 3 3 MET CA C 13 55.554 0.3 . 1 . . . . . 3 MET CA . 27994 1 3 . 1 . 1 3 3 MET CB C 13 33.011 0.3 . 1 . . . . . 3 MET CB . 27994 1 4 . 1 . 1 3 3 MET N N 15 122.185 0.2 . 1 . . . . . 3 MET N . 27994 1 5 . 1 . 1 4 4 LEU H H 1 8.271 0.020 . 1 . . . . . 4 LEU H . 27994 1 6 . 1 . 1 4 4 LEU CA C 13 55.355 0.3 . 1 . . . . . 4 LEU CA . 27994 1 7 . 1 . 1 4 4 LEU CB C 13 42.672 0.3 . 1 . . . . . 4 LEU CB . 27994 1 8 . 1 . 1 4 4 LEU N N 15 123.628 0.2 . 1 . . . . . 4 LEU N . 27994 1 9 . 1 . 1 5 5 HIS H H 1 8.407 0.020 . 1 . . . . . 5 HIS H . 27994 1 10 . 1 . 1 5 5 HIS CA C 13 56.488 0.3 . 1 . . . . . 5 HIS CA . 27994 1 11 . 1 . 1 5 5 HIS CB C 13 30.084 0.3 . 1 . . . . . 5 HIS CB . 27994 1 12 . 1 . 1 5 5 HIS N N 15 120.385 0.2 . 1 . . . . . 5 HIS N . 27994 1 13 . 1 . 1 6 6 ILE H H 1 8.087 0.020 . 1 . . . . . 6 ILE H . 27994 1 14 . 1 . 1 6 6 ILE CA C 13 61.299 0.3 . 1 . . . . . 6 ILE CA . 27994 1 15 . 1 . 1 6 6 ILE CB C 13 38.758 0.3 . 1 . . . . . 6 ILE CB . 27994 1 16 . 1 . 1 6 6 ILE N N 15 122.729 0.2 . 1 . . . . . 6 ILE N . 27994 1 17 . 1 . 1 7 7 GLY H H 1 8.443 0.020 . 1 . . . . . 7 GLY H . 27994 1 18 . 1 . 1 7 7 GLY CA C 13 45.355 0.3 . 1 . . . . . 7 GLY CA . 27994 1 19 . 1 . 1 7 7 GLY N N 15 113.034 0.2 . 1 . . . . . 7 GLY N . 27994 1 20 . 1 . 1 8 8 SER H H 1 8.181 0.020 . 1 . . . . . 8 SER H . 27994 1 21 . 1 . 1 8 8 SER CA C 13 58.452 0.3 . 1 . . . . . 8 SER CA . 27994 1 22 . 1 . 1 8 8 SER CB C 13 64.007 0.3 . 1 . . . . . 8 SER CB . 27994 1 23 . 1 . 1 8 8 SER N N 15 115.432 0.2 . 1 . . . . . 8 SER N . 27994 1 24 . 1 . 1 9 9 SER H H 1 8.327 0.020 . 1 . . . . . 9 SER H . 27994 1 25 . 1 . 1 9 9 SER CA C 13 58.718 0.3 . 1 . . . . . 9 SER CA . 27994 1 26 . 1 . 1 9 9 SER CB C 13 63.835 0.3 . 1 . . . . . 9 SER CB . 27994 1 27 . 1 . 1 9 9 SER N N 15 117.631 0.2 . 1 . . . . . 9 SER N . 27994 1 28 . 1 . 1 11 11 LEU H H 1 7.99 0.020 . 1 . . . . . 11 LEU H . 27994 1 29 . 1 . 1 11 11 LEU CA C 13 54.824 0.3 . 1 . . . . . 11 LEU CA . 27994 1 30 . 1 . 1 11 11 LEU CB C 13 42.655 0.3 . 1 . . . . . 11 LEU CB . 27994 1 31 . 1 . 1 11 11 LEU N N 15 123.102 0.2 . 1 . . . . . 11 LEU N . 27994 1 32 . 1 . 1 12 12 ALA H H 1 8.119 0.020 . 1 . . . . . 12 ALA H . 27994 1 33 . 1 . 1 12 12 ALA CA C 13 50.355 0.3 . 1 . . . . . 12 ALA CA . 27994 1 34 . 1 . 1 12 12 ALA CB C 13 18.374 0.3 . 1 . . . . . 12 ALA CB . 27994 1 35 . 1 . 1 12 12 ALA N N 15 126.246 0.2 . 1 . . . . . 12 ALA N . 27994 1 36 . 1 . 1 15 15 ASN H H 1 8.372 0.020 . 1 . . . . . 15 ASN H . 27994 1 37 . 1 . 1 15 15 ASN CA C 13 51.262 0.3 . 1 . . . . . 15 ASN CA . 27994 1 38 . 1 . 1 15 15 ASN CB C 13 38.981 0.3 . 1 . . . . . 15 ASN CB . 27994 1 39 . 1 . 1 15 15 ASN N N 15 119.34 0.2 . 1 . . . . . 15 ASN N . 27994 1 40 . 1 . 1 17 17 ASP H H 1 8.207 0.020 . 1 . . . . . 17 ASP H . 27994 1 41 . 1 . 1 17 17 ASP CA C 13 54.713 0.3 . 1 . . . . . 17 ASP CA . 27994 1 42 . 1 . 1 17 17 ASP CB C 13 41.047 0.3 . 1 . . . . . 17 ASP CB . 27994 1 43 . 1 . 1 17 17 ASP N N 15 119.424 0.2 . 1 . . . . . 17 ASP N . 27994 1 44 . 1 . 1 18 18 LYS H H 1 7.963 0.020 . 1 . . . . . 18 LYS H . 27994 1 45 . 1 . 1 18 18 LYS CA C 13 56.528 0.3 . 1 . . . . . 18 LYS CA . 27994 1 46 . 1 . 1 18 18 LYS CB C 13 32.839 0.3 . 1 . . . . . 18 LYS CB . 27994 1 47 . 1 . 1 18 18 LYS N N 15 120.876 0.2 . 1 . . . . . 18 LYS N . 27994 1 48 . 1 . 1 19 19 GLN H H 1 8.141 0.020 . 1 . . . . . 19 GLN H . 27994 1 49 . 1 . 1 19 19 GLN CA C 13 56.483 0.3 . 1 . . . . . 19 GLN CA . 27994 1 50 . 1 . 1 19 19 GLN CB C 13 29.395 0.3 . 1 . . . . . 19 GLN CB . 27994 1 51 . 1 . 1 19 19 GLN N N 15 120.15 0.2 . 1 . . . . . 19 GLN N . 27994 1 52 . 1 . 1 20 20 PHE H H 1 8.022 0.020 . 1 . . . . . 20 PHE H . 27994 1 53 . 1 . 1 20 20 PHE CA C 13 57.678 0.3 . 1 . . . . . 20 PHE CA . 27994 1 54 . 1 . 1 20 20 PHE CB C 13 39.268 0.3 . 1 . . . . . 20 PHE CB . 27994 1 55 . 1 . 1 20 20 PHE N N 15 120.113 0.2 . 1 . . . . . 20 PHE N . 27994 1 56 . 1 . 1 21 21 LEU H H 1 7.919 0.020 . 1 . . . . . 21 LEU H . 27994 1 57 . 1 . 1 21 21 LEU CA C 13 55.156 0.3 . 1 . . . . . 21 LEU CA . 27994 1 58 . 1 . 1 21 21 LEU CB C 13 42.54 0.3 . 1 . . . . . 21 LEU CB . 27994 1 59 . 1 . 1 21 21 LEU N N 15 123.095 0.2 . 1 . . . . . 21 LEU N . 27994 1 60 . 1 . 1 22 22 ILE H H 1 7.971 0.020 . 1 . . . . . 22 ILE H . 27994 1 61 . 1 . 1 22 22 ILE CA C 13 60.997 0.3 . 1 . . . . . 22 ILE CA . 27994 1 62 . 1 . 1 22 22 ILE CB C 13 38.809 0.3 . 1 . . . . . 22 ILE CB . 27994 1 63 . 1 . 1 22 22 ILE N N 15 121.552 0.2 . 1 . . . . . 22 ILE N . 27994 1 64 . 1 . 1 23 23 SER H H 1 8.254 0.020 . 1 . . . . . 23 SER H . 27994 1 65 . 1 . 1 23 23 SER CA C 13 54.594 0.3 . 1 . . . . . 23 SER CA . 27994 1 66 . 1 . 1 23 23 SER CB C 13 63.319 0.3 . 1 . . . . . 23 SER CB . 27994 1 67 . 1 . 1 23 23 SER N N 15 121.198 0.2 . 1 . . . . . 23 SER N . 27994 1 68 . 1 . 1 26 26 ALA H H 1 8.299 0.020 . 1 . . . . . 26 ALA H . 27994 1 69 . 1 . 1 26 26 ALA CA C 13 52.501 0.3 . 1 . . . . . 26 ALA CA . 27994 1 70 . 1 . 1 26 26 ALA CB C 13 19.465 0.3 . 1 . . . . . 26 ALA CB . 27994 1 71 . 1 . 1 26 26 ALA N N 15 124.142 0.2 . 1 . . . . . 26 ALA N . 27994 1 72 . 1 . 1 27 27 SER H H 1 8.138 0.020 . 1 . . . . . 27 SER H . 27994 1 73 . 1 . 1 27 27 SER CA C 13 56.395 0.3 . 1 . . . . . 27 SER CA . 27994 1 74 . 1 . 1 27 27 SER CB C 13 63.376 0.3 . 1 . . . . . 27 SER CB . 27994 1 75 . 1 . 1 27 27 SER N N 15 116.071 0.2 . 1 . . . . . 27 SER N . 27994 1 76 . 1 . 1 30 30 VAL H H 1 8.15 0.020 . 1 . . . . . 30 VAL H . 27994 1 77 . 1 . 1 30 30 VAL CA C 13 63.01 0.3 . 1 . . . . . 30 VAL CA . 27994 1 78 . 1 . 1 30 30 VAL CB C 13 32.323 0.3 . 1 . . . . . 30 VAL CB . 27994 1 79 . 1 . 1 30 30 VAL N N 15 120.304 0.2 . 1 . . . . . 30 VAL N . 27994 1 80 . 1 . 1 31 31 GLY H H 1 8.454 0.020 . 1 . . . . . 31 GLY H . 27994 1 81 . 1 . 1 31 31 GLY CA C 13 45.333 0.3 . 1 . . . . . 31 GLY CA . 27994 1 82 . 1 . 1 31 31 GLY N N 15 112.706 0.2 . 1 . . . . . 31 GLY N . 27994 1 83 . 1 . 1 32 32 TRP H H 1 7.84 0.020 . 1 . . . . . 32 TRP H . 27994 1 84 . 1 . 1 32 32 TRP CA C 13 57.855 0.3 . 1 . . . . . 32 TRP CA . 27994 1 85 . 1 . 1 32 32 TRP CB C 13 29.74 0.3 . 1 . . . . . 32 TRP CB . 27994 1 86 . 1 . 1 32 32 TRP N N 15 121.007 0.2 . 1 . . . . . 32 TRP N . 27994 1 87 . 1 . 1 33 33 LYS H H 1 7.784 0.020 . 1 . . . . . 33 LYS H . 27994 1 88 . 1 . 1 33 33 LYS CA C 13 55.974 0.3 . 1 . . . . . 33 LYS CA . 27994 1 89 . 1 . 1 33 33 LYS CB C 13 33.528 0.3 . 1 . . . . . 33 LYS CB . 27994 1 90 . 1 . 1 33 33 LYS N N 15 123.57 0.2 . 1 . . . . . 33 LYS N . 27994 1 91 . 1 . 1 34 34 GLN H H 1 8.078 0.020 . 1 . . . . . 34 GLN H . 27994 1 92 . 1 . 1 34 34 GLN CA C 13 56.041 0.3 . 1 . . . . . 34 GLN CA . 27994 1 93 . 1 . 1 34 34 GLN CB C 13 29.338 0.3 . 1 . . . . . 34 GLN CB . 27994 1 94 . 1 . 1 34 34 GLN N N 15 121.882 0.2 . 1 . . . . . 34 GLN N . 27994 1 95 . 1 . 1 35 35 VAL H H 1 8.029 0.020 . 1 . . . . . 35 VAL H . 27994 1 96 . 1 . 1 35 35 VAL CA C 13 62.39 0.3 . 1 . . . . . 35 VAL CA . 27994 1 97 . 1 . 1 35 35 VAL CB C 13 32.954 0.3 . 1 . . . . . 35 VAL CB . 27994 1 98 . 1 . 1 35 35 VAL N N 15 121.515 0.2 . 1 . . . . . 35 VAL N . 27994 1 99 . 1 . 1 36 36 GLU H H 1 8.419 0.020 . 1 . . . . . 36 GLU H . 27994 1 100 . 1 . 1 36 36 GLU CA C 13 56.727 0.3 . 1 . . . . . 36 GLU CA . 27994 1 101 . 1 . 1 36 36 GLU CB C 13 30.371 0.3 . 1 . . . . . 36 GLU CB . 27994 1 102 . 1 . 1 36 36 GLU N N 15 124.244 0.2 . 1 . . . . . 36 GLU N . 27994 1 103 . 1 . 1 37 37 ASP H H 1 8.25 0.020 . 1 . . . . . 37 ASP H . 27994 1 104 . 1 . 1 37 37 ASP CA C 13 54.53 0.3 . 1 . . . . . 37 ASP CA . 27994 1 105 . 1 . 1 37 37 ASP CB C 13 41.321 0.3 . 1 . . . . . 37 ASP CB . 27994 1 106 . 1 . 1 37 37 ASP N N 15 121.597 0.2 . 1 . . . . . 37 ASP N . 27994 1 107 . 1 . 1 38 38 ALA H H 1 8.131 0.020 . 1 . . . . . 38 ALA H . 27994 1 108 . 1 . 1 38 38 ALA CA C 13 52.435 0.3 . 1 . . . . . 38 ALA CA . 27994 1 109 . 1 . 1 38 38 ALA CB C 13 19.465 0.3 . 1 . . . . . 38 ALA CB . 27994 1 110 . 1 . 1 38 38 ALA N N 15 124.223 0.2 . 1 . . . . . 38 ALA N . 27994 1 111 . 1 . 1 39 39 THR H H 1 8.085 0.020 . 1 . . . . . 39 THR H . 27994 1 112 . 1 . 1 39 39 THR CA C 13 60.355 0.3 . 1 . . . . . 39 THR CA . 27994 1 113 . 1 . 1 39 39 THR CB C 13 69.69 0.3 . 1 . . . . . 39 THR CB . 27994 1 114 . 1 . 1 39 39 THR N N 15 116.651 0.2 . 1 . . . . . 39 THR N . 27994 1 115 . 1 . 1 41 41 VAL H H 1 8.142 0.020 . 1 . . . . . 41 VAL H . 27994 1 116 . 1 . 1 41 41 VAL CA C 13 62.545 0.3 . 1 . . . . . 41 VAL CA . 27994 1 117 . 1 . 1 41 41 VAL CB C 13 32.61 0.3 . 1 . . . . . 41 VAL CB . 27994 1 118 . 1 . 1 41 41 VAL N N 15 121.082 0.2 . 1 . . . . . 41 VAL N . 27994 1 119 . 1 . 1 42 42 ILE H H 1 8.058 0.020 . 1 . . . . . 42 ILE H . 27994 1 120 . 1 . 1 42 42 ILE CA C 13 60.864 0.3 . 1 . . . . . 42 ILE CA . 27994 1 121 . 1 . 1 42 42 ILE CB C 13 38.981 0.3 . 1 . . . . . 42 ILE CB . 27994 1 122 . 1 . 1 42 42 ILE N N 15 125.12 0.2 . 1 . . . . . 42 ILE N . 27994 1 123 . 1 . 1 43 43 ASN H H 1 8.202 0.020 . 1 . . . . . 43 ASN H . 27994 1 124 . 1 . 1 43 43 ASN CA C 13 52.523 0.3 . 1 . . . . . 43 ASN CA . 27994 1 125 . 1 . 1 43 43 ASN CB C 13 38.809 0.3 . 1 . . . . . 43 ASN CB . 27994 1 126 . 1 . 1 43 43 ASN N N 15 122.916 0.2 . 1 . . . . . 43 ASN N . 27994 1 127 . 1 . 1 44 44 TYR H H 1 8.206 0.020 . 1 . . . . . 44 TYR H . 27994 1 128 . 1 . 1 44 44 TYR CA C 13 60.112 0.3 . 1 . . . . . 44 TYR CA . 27994 1 129 . 1 . 1 44 44 TYR CB C 13 38.522 0.3 . 1 . . . . . 44 TYR CB . 27994 1 130 . 1 . 1 44 44 TYR N N 15 122.44 0.2 . 1 . . . . . 44 TYR N . 27994 1 131 . 1 . 1 45 45 ASP H H 1 8.207 0.020 . 1 . . . . . 45 ASP H . 27994 1 132 . 1 . 1 45 45 ASP CA C 13 55.952 0.3 . 1 . . . . . 45 ASP CA . 27994 1 133 . 1 . 1 45 45 ASP CB C 13 40.933 0.3 . 1 . . . . . 45 ASP CB . 27994 1 134 . 1 . 1 45 45 ASP N N 15 119.823 0.2 . 1 . . . . . 45 ASP N . 27994 1 135 . 1 . 1 46 46 LEU H H 1 7.681 0.020 . 1 . . . . . 46 LEU H . 27994 1 136 . 1 . 1 46 46 LEU CA C 13 56.328 0.3 . 1 . . . . . 46 LEU CA . 27994 1 137 . 1 . 1 46 46 LEU CB C 13 42.081 0.3 . 1 . . . . . 46 LEU CB . 27994 1 138 . 1 . 1 46 46 LEU N N 15 121.104 0.2 . 1 . . . . . 46 LEU N . 27994 1 139 . 1 . 1 47 47 LEU H H 1 7.733 0.020 . 1 . . . . . 47 LEU H . 27994 1 140 . 1 . 1 47 47 LEU CA C 13 56.55 0.3 . 1 . . . . . 47 LEU CA . 27994 1 141 . 1 . 1 47 47 LEU CB C 13 41.966 0.3 . 1 . . . . . 47 LEU CB . 27994 1 142 . 1 . 1 47 47 LEU N N 15 119.685 0.2 . 1 . . . . . 47 LEU N . 27994 1 143 . 1 . 1 48 48 TYR H H 1 7.917 0.020 . 1 . . . . . 48 TYR H . 27994 1 144 . 1 . 1 48 48 TYR CA C 13 58.607 0.3 . 1 . . . . . 48 TYR CA . 27994 1 145 . 1 . 1 48 48 TYR CB C 13 38.235 0.3 . 1 . . . . . 48 TYR CB . 27994 1 146 . 1 . 1 48 48 TYR N N 15 118.869 0.2 . 1 . . . . . 48 TYR N . 27994 1 147 . 1 . 1 49 49 ALA H H 1 7.796 0.020 . 1 . . . . . 49 ALA H . 27994 1 148 . 1 . 1 49 49 ALA CA C 13 53.563 0.3 . 1 . . . . . 49 ALA CA . 27994 1 149 . 1 . 1 49 49 ALA CB C 13 19.063 0.3 . 1 . . . . . 49 ALA CB . 27994 1 150 . 1 . 1 49 49 ALA N N 15 123.219 0.2 . 1 . . . . . 49 ALA N . 27994 1 151 . 1 . 1 50 50 ILE H H 1 7.916 0.020 . 1 . . . . . 50 ILE H . 27994 1 152 . 1 . 1 50 50 ILE CA C 13 62.258 0.3 . 1 . . . . . 50 ILE CA . 27994 1 153 . 1 . 1 50 50 ILE CB C 13 38.637 0.3 . 1 . . . . . 50 ILE CB . 27994 1 154 . 1 . 1 50 50 ILE N N 15 117.908 0.2 . 1 . . . . . 50 ILE N . 27994 1 155 . 1 . 1 51 51 SER H H 1 8.033 0.020 . 1 . . . . . 51 SER H . 27994 1 156 . 1 . 1 51 51 SER CA C 13 59.16 0.3 . 1 . . . . . 51 SER CA . 27994 1 157 . 1 . 1 51 51 SER CB C 13 63.835 0.3 . 1 . . . . . 51 SER CB . 27994 1 158 . 1 . 1 51 51 SER N N 15 118.021 0.2 . 1 . . . . . 51 SER N . 27994 1 159 . 1 . 1 54 54 GLY H H 1 8.262 0.020 . 1 . . . . . 54 GLY H . 27994 1 160 . 1 . 1 54 54 GLY CA C 13 44.571 0.3 . 1 . . . . . 54 GLY CA . 27994 1 161 . 1 . 1 54 54 GLY N N 15 109.651 0.2 . 1 . . . . . 54 GLY N . 27994 1 162 . 1 . 1 56 56 GLY H H 1 8.494 0.020 . 1 . . . . . 56 GLY H . 27994 1 163 . 1 . 1 56 56 GLY CA C 13 45.466 0.3 . 1 . . . . . 56 GLY CA . 27994 1 164 . 1 . 1 56 56 GLY N N 15 109.855 0.2 . 1 . . . . . 56 GLY N . 27994 1 165 . 1 . 1 57 57 GLU H H 1 7.92 0.020 . 1 . . . . . 57 GLU H . 27994 1 166 . 1 . 1 57 57 GLU CA C 13 56.572 0.3 . 1 . . . . . 57 GLU CA . 27994 1 167 . 1 . 1 57 57 GLU CB C 13 30.601 0.3 . 1 . . . . . 57 GLU CB . 27994 1 168 . 1 . 1 57 57 GLU N N 15 120.172 0.2 . 1 . . . . . 57 GLU N . 27994 1 169 . 1 . 1 60 60 GLU H H 1 8.212 0.020 . 1 . . . . . 60 GLU H . 27994 1 170 . 1 . 1 60 60 GLU CA C 13 56.144 0.3 . 1 . . . . . 60 GLU CA . 27994 1 171 . 1 . 1 60 60 GLU CB C 13 30.773 0.3 . 1 . . . . . 60 GLU CB . 27994 1 172 . 1 . 1 60 60 GLU N N 15 122.549 0.2 . 1 . . . . . 60 GLU N . 27994 1 173 . 1 . 1 61 61 LEU H H 1 8.082 0.020 . 1 . . . . . 61 LEU H . 27994 1 174 . 1 . 1 61 61 LEU CA C 13 55.399 0.3 . 1 . . . . . 61 LEU CA . 27994 1 175 . 1 . 1 61 61 LEU CB C 13 42.54 0.3 . 1 . . . . . 61 LEU CB . 27994 1 176 . 1 . 1 61 61 LEU N N 15 123.377 0.2 . 1 . . . . . 61 LEU N . 27994 1 177 . 1 . 1 62 62 HIS H H 1 8.37 0.020 . 1 . . . . . 62 HIS H . 27994 1 178 . 1 . 1 62 62 HIS CA C 13 55.244 0.3 . 1 . . . . . 62 HIS CA . 27994 1 179 . 1 . 1 62 62 HIS CB C 13 29.755 0.3 . 1 . . . . . 62 HIS CB . 27994 1 180 . 1 . 1 62 62 HIS N N 15 119.657 0.2 . 1 . . . . . 62 HIS N . 27994 1 181 . 1 . 1 63 63 ALA H H 1 8.259 0.020 . 1 . . . . . 63 ALA H . 27994 1 182 . 1 . 1 63 63 ALA CA C 13 52.435 0.3 . 1 . . . . . 63 ALA CA . 27994 1 183 . 1 . 1 63 63 ALA CB C 13 19.58 0.3 . 1 . . . . . 63 ALA CB . 27994 1 184 . 1 . 1 63 63 ALA N N 15 125.387 0.2 . 1 . . . . . 63 ALA N . 27994 1 185 . 1 . 1 64 64 ALA H H 1 8.35 0.020 . 1 . . . . . 64 ALA H . 27994 1 186 . 1 . 1 64 64 ALA CA C 13 52.678 0.3 . 1 . . . . . 64 ALA CA . 27994 1 187 . 1 . 1 64 64 ALA CB C 13 19.465 0.3 . 1 . . . . . 64 ALA CB . 27994 1 188 . 1 . 1 64 64 ALA N N 15 123.731 0.2 . 1 . . . . . 64 ALA N . 27994 1 189 . 1 . 1 65 65 THR H H 1 8.001 0.020 . 1 . . . . . 65 THR H . 27994 1 190 . 1 . 1 65 65 THR CA C 13 61.682 0.3 . 1 . . . . . 65 THR CA . 27994 1 191 . 1 . 1 65 65 THR CB C 13 69.977 0.3 . 1 . . . . . 65 THR CB . 27994 1 192 . 1 . 1 65 65 THR N N 15 111.929 0.2 . 1 . . . . . 65 THR N . 27994 1 193 . 1 . 1 66 66 ASP H H 1 8.243 0.020 . 1 . . . . . 66 ASP H . 27994 1 194 . 1 . 1 66 66 ASP CA C 13 54.558 0.3 . 1 . . . . . 66 ASP CA . 27994 1 195 . 1 . 1 66 66 ASP CB C 13 41.162 0.3 . 1 . . . . . 66 ASP CB . 27994 1 196 . 1 . 1 66 66 ASP N N 15 122.278 0.2 . 1 . . . . . 66 ASP N . 27994 1 197 . 1 . 1 67 67 THR H H 1 8.043 0.020 . 1 . . . . . 67 THR H . 27994 1 198 . 1 . 1 67 67 THR CA C 13 61.793 0.3 . 1 . . . . . 67 THR CA . 27994 1 199 . 1 . 1 67 67 THR CB C 13 69.805 0.3 . 1 . . . . . 67 THR CB . 27994 1 200 . 1 . 1 67 67 THR N N 15 113.545 0.2 . 1 . . . . . 67 THR N . 27994 1 201 . 1 . 1 68 68 THR H H 1 8.128 0.020 . 1 . . . . . 68 THR H . 27994 1 202 . 1 . 1 68 68 THR CA C 13 60.355 0.3 . 1 . . . . . 68 THR CA . 27994 1 203 . 1 . 1 68 68 THR CB C 13 69.862 0.3 . 1 . . . . . 68 THR CB . 27994 1 204 . 1 . 1 68 68 THR N N 15 119.402 0.2 . 1 . . . . . 68 THR N . 27994 1 205 . 1 . 1 70 70 SER H H 1 8.328 0.020 . 1 . . . . . 70 SER H . 27994 1 206 . 1 . 1 70 70 SER CA C 13 58.452 0.3 . 1 . . . . . 70 SER CA . 27994 1 207 . 1 . 1 70 70 SER CB C 13 64.065 0.3 . 1 . . . . . 70 SER CB . 27994 1 208 . 1 . 1 70 70 SER N N 15 116.366 0.2 . 1 . . . . . 70 SER N . 27994 1 209 . 1 . 1 71 71 VAL H H 1 8.041 0.020 . 1 . . . . . 71 VAL H . 27994 1 210 . 1 . 1 71 71 VAL CA C 13 62.144 0.3 . 1 . . . . . 71 VAL CA . 27994 1 211 . 1 . 1 71 71 VAL CB C 13 32.909 0.3 . 1 . . . . . 71 VAL CB . 27994 1 212 . 1 . 1 71 71 VAL N N 15 121.823 0.2 . 1 . . . . . 71 VAL N . 27994 1 213 . 1 . 1 72 72 VAL H H 1 8.19 0.020 . 1 . . . . . 72 VAL H . 27994 1 214 . 1 . 1 72 72 VAL CA C 13 62.169 0.3 . 1 . . . . . 72 VAL CA . 27994 1 215 . 1 . 1 72 72 VAL CB C 13 32.909 0.3 . 1 . . . . . 72 VAL CB . 27994 1 216 . 1 . 1 72 72 VAL N N 15 125.098 0.2 . 1 . . . . . 72 VAL N . 27994 1 217 . 1 . 1 73 73 VAL H H 1 8.157 0.020 . 1 . . . . . 73 VAL H . 27994 1 218 . 1 . 1 73 73 VAL CA C 13 62.28 0.3 . 1 . . . . . 73 VAL CA . 27994 1 219 . 1 . 1 73 73 VAL CB C 13 32.839 0.3 . 1 . . . . . 73 VAL CB . 27994 1 220 . 1 . 1 73 73 VAL N N 15 124.874 0.2 . 1 . . . . . 73 VAL N . 27994 1 221 . 1 . 1 74 74 HIS H H 1 8.546 0.020 . 1 . . . . . 74 HIS H . 27994 1 222 . 1 . 1 74 74 HIS CA C 13 55.421 0.3 . 1 . . . . . 74 HIS CA . 27994 1 223 . 1 . 1 74 74 HIS CB C 13 29.797 0.3 . 1 . . . . . 74 HIS CB . 27994 1 224 . 1 . 1 74 74 HIS N N 15 123.95 0.2 . 1 . . . . . 74 HIS N . 27994 1 225 . 1 . 1 75 75 VAL H H 1 8.265 0.020 . 1 . . . . . 75 VAL H . 27994 1 226 . 1 . 1 75 75 VAL CA C 13 62.482 0.3 . 1 . . . . . 75 VAL CA . 27994 1 227 . 1 . 1 75 75 VAL CB C 13 33.011 0.3 . 1 . . . . . 75 VAL CB . 27994 1 228 . 1 . 1 75 75 VAL N N 15 123.408 0.2 . 1 . . . . . 75 VAL N . 27994 1 229 . 1 . 1 76 76 CYS H H 1 8.483 0.020 . 1 . . . . . 76 CYS H . 27994 1 230 . 1 . 1 76 76 CYS CA C 13 58.541 0.3 . 1 . . . . . 76 CYS CA . 27994 1 231 . 1 . 1 76 76 CYS CB C 13 28.19 0.3 . 1 . . . . . 76 CYS CB . 27994 1 232 . 1 . 1 76 76 CYS N N 15 123.384 0.2 . 1 . . . . . 76 CYS N . 27994 1 233 . 1 . 1 77 77 GLU H H 1 8.653 0.020 . 1 . . . . . 77 GLU H . 27994 1 234 . 1 . 1 77 77 GLU CA C 13 57.213 0.3 . 1 . . . . . 77 GLU CA . 27994 1 235 . 1 . 1 77 77 GLU CB C 13 30.256 0.3 . 1 . . . . . 77 GLU CB . 27994 1 236 . 1 . 1 77 77 GLU N N 15 124.201 0.2 . 1 . . . . . 77 GLU N . 27994 1 237 . 1 . 1 78 78 SER H H 1 8.261 0.020 . 1 . . . . . 78 SER H . 27994 1 238 . 1 . 1 78 78 SER CA C 13 58.563 0.3 . 1 . . . . . 78 SER CA . 27994 1 239 . 1 . 1 78 78 SER CB C 13 64.065 0.3 . 1 . . . . . 78 SER CB . 27994 1 240 . 1 . 1 78 78 SER N N 15 116.012 0.2 . 1 . . . . . 78 SER N . 27994 1 241 . 1 . 1 79 79 ASP H H 1 8.323 0.020 . 1 . . . . . 79 ASP H . 27994 1 242 . 1 . 1 79 79 ASP CA C 13 55.067 0.3 . 1 . . . . . 79 ASP CA . 27994 1 243 . 1 . 1 79 79 ASP CB C 13 40.875 0.3 . 1 . . . . . 79 ASP CB . 27994 1 244 . 1 . 1 79 79 ASP N N 15 122.351 0.2 . 1 . . . . . 79 ASP N . 27994 1 245 . 1 . 1 80 80 GLN H H 1 8.156 0.020 . 1 . . . . . 80 GLN H . 27994 1 246 . 1 . 1 80 80 GLN CA C 13 56.711 0.3 . 1 . . . . . 80 GLN CA . 27994 1 247 . 1 . 1 80 80 GLN CB C 13 32.515 0.3 . 1 . . . . . 80 GLN CB . 27994 1 248 . 1 . 1 80 80 GLN N N 15 120.164 0.2 . 1 . . . . . 80 GLN N . 27994 1 249 . 1 . 1 83 83 GLU H H 1 8.32 0.020 . 1 . . . . . 83 GLU H . 27994 1 250 . 1 . 1 83 83 GLU CA C 13 57.567 0.3 . 1 . . . . . 83 GLU CA . 27994 1 251 . 1 . 1 83 83 GLU CB C 13 29.952 0.3 . 1 . . . . . 83 GLU CB . 27994 1 252 . 1 . 1 83 83 GLU N N 15 121.627 0.2 . 1 . . . . . 83 GLU N . 27994 1 253 . 1 . 1 84 84 GLU H H 1 8.252 0.020 . 1 . . . . . 84 GLU H . 27994 1 254 . 1 . 1 84 84 GLU CA C 13 57.028 0.3 . 1 . . . . . 84 GLU CA . 27994 1 255 . 1 . 1 84 84 GLU CB C 13 29.952 0.3 . 1 . . . . . 84 GLU CB . 27994 1 256 . 1 . 1 84 84 GLU N N 15 121.476 0.2 . 1 . . . . . 84 GLU N . 27994 1 257 . 1 . 1 85 85 GLU H H 1 8.247 0.020 . 1 . . . . . 85 GLU H . 27994 1 258 . 1 . 1 85 85 GLU CA C 13 57.585 0.3 . 1 . . . . . 85 GLU CA . 27994 1 259 . 1 . 1 85 85 GLU CB C 13 29.886 0.3 . 1 . . . . . 85 GLU CB . 27994 1 260 . 1 . 1 85 85 GLU N N 15 121.214 0.2 . 1 . . . . . 85 GLU N . 27994 1 261 . 1 . 1 86 86 GLU H H 1 8.325 0.020 . 1 . . . . . 86 GLU H . 27994 1 262 . 1 . 1 86 86 GLU CA C 13 57.75 0.3 . 1 . . . . . 86 GLU CA . 27994 1 263 . 1 . 1 86 86 GLU CB C 13 30.084 0.3 . 1 . . . . . 86 GLU CB . 27994 1 264 . 1 . 1 86 86 GLU N N 15 121.201 0.2 . 1 . . . . . 86 GLU N . 27994 1 265 . 1 . 1 87 87 GLU H H 1 8.341 0.020 . 1 . . . . . 87 GLU H . 27994 1 266 . 1 . 1 87 87 GLU CA C 13 57.833 0.3 . 1 . . . . . 87 GLU CA . 27994 1 267 . 1 . 1 87 87 GLU CB C 13 29.912 0.3 . 1 . . . . . 87 GLU CB . 27994 1 268 . 1 . 1 87 87 GLU N N 15 121.042 0.2 . 1 . . . . . 87 GLU N . 27994 1 269 . 1 . 1 88 88 MET H H 1 8.156 0.020 . 1 . . . . . 88 MET H . 27994 1 270 . 1 . 1 88 88 MET CA C 13 57.567 0.3 . 1 . . . . . 88 MET CA . 27994 1 271 . 1 . 1 88 88 MET CB C 13 32.437 0.3 . 1 . . . . . 88 MET CB . 27994 1 272 . 1 . 1 88 88 MET N N 15 119.099 0.2 . 1 . . . . . 88 MET N . 27994 1 273 . 1 . 1 89 89 GLU H H 1 8.108 0.020 . 1 . . . . . 89 GLU H . 27994 1 274 . 1 . 1 89 89 GLU CA C 13 58.386 0.3 . 1 . . . . . 89 GLU CA . 27994 1 275 . 1 . 1 89 89 GLU CB C 13 29.567 0.3 . 1 . . . . . 89 GLU CB . 27994 1 276 . 1 . 1 89 89 GLU N N 15 119.805 0.2 . 1 . . . . . 89 GLU N . 27994 1 277 . 1 . 1 90 90 ARG H H 1 7.958 0.020 . 1 . . . . . 90 ARG H . 27994 1 278 . 1 . 1 90 90 ARG CA C 13 58.253 0.3 . 1 . . . . . 90 ARG CA . 27994 1 279 . 1 . 1 90 90 ARG CB C 13 30.486 0.3 . 1 . . . . . 90 ARG CB . 27994 1 280 . 1 . 1 90 90 ARG N N 15 119.251 0.2 . 1 . . . . . 90 ARG N . 27994 1 281 . 1 . 1 91 91 MET H H 1 7.888 0.020 . 1 . . . . . 91 MET H . 27994 1 282 . 1 . 1 91 91 MET CA C 13 56.262 0.3 . 1 . . . . . 91 MET CA . 27994 1 283 . 1 . 1 91 91 MET CB C 13 32.667 0.3 . 1 . . . . . 91 MET CB . 27994 1 284 . 1 . 1 91 91 MET N N 15 117.264 0.2 . 1 . . . . . 91 MET N . 27994 1 285 . 1 . 1 92 92 ARG H H 1 7.811 0.020 . 1 . . . . . 92 ARG H . 27994 1 286 . 1 . 1 92 92 ARG CA C 13 56.55 0.3 . 1 . . . . . 92 ARG CA . 27994 1 287 . 1 . 1 92 92 ARG CB C 13 30.658 0.3 . 1 . . . . . 92 ARG CB . 27994 1 288 . 1 . 1 92 92 ARG N N 15 119.458 0.2 . 1 . . . . . 92 ARG N . 27994 1 289 . 1 . 1 93 93 ARG H H 1 7.884 0.020 . 1 . . . . . 93 ARG H . 27994 1 290 . 1 . 1 93 93 ARG CA C 13 54.271 0.3 . 1 . . . . . 93 ARG CA . 27994 1 291 . 1 . 1 93 93 ARG CB C 13 30.256 0.3 . 1 . . . . . 93 ARG CB . 27994 1 292 . 1 . 1 93 93 ARG N N 15 121.948 0.2 . 1 . . . . . 93 ARG N . 27994 1 293 . 1 . 1 95 95 LYS H H 1 8.354 0.020 . 1 . . . . . 95 LYS H . 27994 1 294 . 1 . 1 95 95 LYS CA C 13 54.337 0.3 . 1 . . . . . 95 LYS CA . 27994 1 295 . 1 . 1 95 95 LYS CB C 13 32.437 0.3 . 1 . . . . . 95 LYS CB . 27994 1 296 . 1 . 1 95 95 LYS N N 15 122.991 0.2 . 1 . . . . . 95 LYS N . 27994 1 297 . 1 . 1 97 97 LYS H H 1 8.322 0.020 . 1 . . . . . 97 LYS H . 27994 1 298 . 1 . 1 97 97 LYS N N 15 121.979 0.2 . 1 . . . . . 97 LYS N . 27994 1 299 . 1 . 1 98 98 ILE H H 1 8.095 0.020 . 1 . . . . . 98 ILE H . 27994 1 300 . 1 . 1 98 98 ILE CA C 13 61.233 0.3 . 1 . . . . . 98 ILE CA . 27994 1 301 . 1 . 1 98 98 ILE CB C 13 38.751 0.3 . 1 . . . . . 98 ILE CB . 27994 1 302 . 1 . 1 98 98 ILE N N 15 122.785 0.2 . 1 . . . . . 98 ILE N . 27994 1 303 . 1 . 1 99 99 ILE H H 1 8.243 0.020 . 1 . . . . . 99 ILE H . 27994 1 304 . 1 . 1 99 99 ILE CA C 13 60.886 0.3 . 1 . . . . . 99 ILE CA . 27994 1 305 . 1 . 1 99 99 ILE CB C 13 38.637 0.3 . 1 . . . . . 99 ILE CB . 27994 1 306 . 1 . 1 99 99 ILE N N 15 126.129 0.2 . 1 . . . . . 99 ILE N . 27994 1 307 . 1 . 1 100 100 GLN H H 1 8.452 0.020 . 1 . . . . . 100 GLN H . 27994 1 308 . 1 . 1 100 100 GLN CA C 13 55.775 0.3 . 1 . . . . . 100 GLN CA . 27994 1 309 . 1 . 1 100 100 GLN CB C 13 29.797 0.3 . 1 . . . . . 100 GLN CB . 27994 1 310 . 1 . 1 100 100 GLN N N 15 125.403 0.2 . 1 . . . . . 100 GLN N . 27994 1 311 . 1 . 1 101 101 THR H H 1 8.168 0.020 . 1 . . . . . 101 THR H . 27994 1 312 . 1 . 1 101 101 THR CA C 13 62.058 0.3 . 1 . . . . . 101 THR CA . 27994 1 313 . 1 . 1 101 101 THR CB C 13 69.977 0.3 . 1 . . . . . 101 THR CB . 27994 1 314 . 1 . 1 101 101 THR N N 15 116.565 0.2 . 1 . . . . . 101 THR N . 27994 1 315 . 1 . 1 102 102 ARG H H 1 8.293 0.020 . 1 . . . . . 102 ARG H . 27994 1 316 . 1 . 1 102 102 ARG CA C 13 55.952 0.3 . 1 . . . . . 102 ARG CA . 27994 1 317 . 1 . 1 102 102 ARG CB C 13 31.06 0.3 . 1 . . . . . 102 ARG CB . 27994 1 318 . 1 . 1 102 102 ARG N N 15 123.726 0.2 . 1 . . . . . 102 ARG N . 27994 1 319 . 1 . 1 103 103 ARG H H 1 8.372 0.020 . 1 . . . . . 103 ARG H . 27994 1 320 . 1 . 1 103 103 ARG CA C 13 54.16 0.3 . 1 . . . . . 103 ARG CA . 27994 1 321 . 1 . 1 103 103 ARG CB C 13 30.256 0.3 . 1 . . . . . 103 ARG CB . 27994 1 322 . 1 . 1 103 103 ARG N N 15 124.233 0.2 . 1 . . . . . 103 ARG N . 27994 1 323 . 1 . 1 105 105 GLU H H 1 8.506 0.020 . 1 . . . . . 105 GLU H . 27994 1 324 . 1 . 1 105 105 GLU CA C 13 56.705 0.3 . 1 . . . . . 105 GLU CA . 27994 1 325 . 1 . 1 105 105 GLU CB C 13 30.199 0.3 . 1 . . . . . 105 GLU CB . 27994 1 326 . 1 . 1 105 105 GLU N N 15 120.615 0.2 . 1 . . . . . 105 GLU N . 27994 1 327 . 1 . 1 106 106 TYR H H 1 8.094 0.020 . 1 . . . . . 106 TYR H . 27994 1 328 . 1 . 1 106 106 TYR CA C 13 57.722 0.3 . 1 . . . . . 106 TYR CA . 27994 1 329 . 1 . 1 106 106 TYR CB C 13 39.096 0.3 . 1 . . . . . 106 TYR CB . 27994 1 330 . 1 . 1 106 106 TYR N N 15 121.505 0.2 . 1 . . . . . 106 TYR N . 27994 1 331 . 1 . 1 107 107 THR H H 1 7.919 0.020 . 1 . . . . . 107 THR H . 27994 1 332 . 1 . 1 107 107 THR CA C 13 59.315 0.3 . 1 . . . . . 107 THR CA . 27994 1 333 . 1 . 1 107 107 THR CB C 13 70.149 0.3 . 1 . . . . . 107 THR CB . 27994 1 334 . 1 . 1 107 107 THR N N 15 120.333 0.2 . 1 . . . . . 107 THR N . 27994 1 335 . 1 . 1 109 109 ILE H H 1 8.008 0.020 . 1 . . . . . 109 ILE H . 27994 1 336 . 1 . 1 109 109 ILE CA C 13 61.284 0.3 . 1 . . . . . 109 ILE CA . 27994 1 337 . 1 . 1 109 109 ILE CB C 13 38.924 0.3 . 1 . . . . . 109 ILE CB . 27994 1 338 . 1 . 1 109 109 ILE N N 15 120.59 0.2 . 1 . . . . . 109 ILE N . 27994 1 339 . 1 . 1 110 110 HIS H H 1 8.387 0.020 . 1 . . . . . 110 HIS H . 27994 1 340 . 1 . 1 110 110 HIS CA C 13 55.266 0.3 . 1 . . . . . 110 HIS CA . 27994 1 341 . 1 . 1 110 110 HIS CB C 13 29.797 0.3 . 1 . . . . . 110 HIS CB . 27994 1 342 . 1 . 1 110 110 HIS N N 15 122.964 0.2 . 1 . . . . . 110 HIS N . 27994 1 343 . 1 . 1 111 111 LEU H H 1 8.316 0.020 . 1 . . . . . 111 LEU H . 27994 1 344 . 1 . 1 111 111 LEU CA C 13 55.266 0.3 . 1 . . . . . 111 LEU CA . 27994 1 345 . 1 . 1 111 111 LEU CB C 13 42.482 0.3 . 1 . . . . . 111 LEU CB . 27994 1 346 . 1 . 1 111 111 LEU N N 15 125.376 0.2 . 1 . . . . . 111 LEU N . 27994 1 347 . 1 . 1 112 112 SER H H 1 7.808 0.020 . 1 . . . . . 112 SER H . 27994 1 348 . 1 . 1 112 112 SER CA C 13 60.089 0.3 . 1 . . . . . 112 SER CA . 27994 1 349 . 1 . 1 112 112 SER CB C 13 64.983 0.3 . 1 . . . . . 112 SER CB . 27994 1 350 . 1 . 1 112 112 SER N N 15 121.779 0.2 . 1 . . . . . 112 SER N . 27994 1 stop_ save_