data_27023 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27023 _Entry.Title ; Ascl1_fragment_A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-02-06 _Entry.Accession_date 2017-02-06 _Entry.Last_release_date 2017-02-06 _Entry.Original_release_date 2017-02-06 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'Fragment A of Ascl1 protein' _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 Lorenzo Baronti . . . . 27023 2 Tomas Hosek . . . . 27023 3 Sergio Gil-Caballero . . . . 27023 4 Hadas Raveh-Amit . . . . 27023 5 Eduardo Calcada . O. . . 27023 6 Isabel Ayala . . . . 27023 7 Andras Dinnyes . . . . 27023 8 Isabella Felli . C. . . 27023 9 Roberta Pierattelli . . . . 27023 10 Bernhard Brutscher . . . . 27023 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'BioTalentum Ltd.' . 27023 2 . 'Magnetic Resonance Center - University of Florence Italy' . 27023 3 . 'Biotalentum Ltd. - Godollo - Hungary' . 27023 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27023 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 212 27023 '15N chemical shifts' 67 27023 '1H chemical shifts' 67 27023 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2017-04-21 . original BMRB . 27023 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27024 'Ascl1 fragment B' 27023 BMRB 27025 'Ascl1 fragment C' 27023 BMRB 27026 'Ascl1 fragment D' 27023 stop_ save_ ############### # Citations # ############### save_Baronti_et_al. _Citation.Sf_category citations _Citation.Sf_framecode Baronti_et_al. _Citation.Entry_ID 27023 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.bpj.2017.02.025 _Citation.PubMed_ID 28402879 _Citation.Full_citation . _Citation.Title ; Fragment-Based NMR Study of the Conformational Dynamics in the bHLH Transcription Factor Ascl1' ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biophys. J.' _Citation.Journal_name_full 'Biophysical journal' _Citation.Journal_volume 112 _Citation.Journal_issue 7 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1542-0086 _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 1366 _Citation.Page_last 1373 _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 Lorenzo Baronti . . . . 27023 1 2 Tomas Hosek . . . . 27023 1 3 Sergio Gil-Caballero . . . . 27023 1 4 Hadas Raveh-Amit . . . . 27023 1 5 Eduardo Calcada . O. . . 27023 1 6 Isabel Ayala . . . . 27023 1 7 Andras Dinnyes . . . . 27023 1 8 Isabella Felli . C. . . 27023 1 9 Roberta Pierattelli . . . . 27023 1 10 Bernhard Brutscher . . . . 27023 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Ascl1 27023 1 HASH1 27023 1 IDP 27023 1 'Intrinsically disordered protein' 27023 1 bHLH 27023 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27023 _Assembly.ID 1 _Assembly.Name 'Ascl1 trascription factor' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; Ascl1 human bHLH transcription factor. Ascl1 was studied by generating different overlapping fragments (A,B,C and D) that represent different functional motifs on the Ascl1 polypeptide chain. Fragment A is composed of a 9 aa tag at the N-terminus followed by residues 1-78 of the full length sequence. ; _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 'Ascl1 trascription factor, Fragment A' 1 $Ascl1_fragment_A A . yes 'partially disordered' no no . . . 27023 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Ascl1_fragment_A _Entity.Sf_category entity _Entity.Sf_framecode Ascl1_fragment_A _Entity.Entry_ID 27023 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Ascl1_fragment_A _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 ; MASHHHHHHMESSAKMESGG AGQQPQPQPQQPFLPPAACF FATAAAAAAAAAAAAAQSAQ QQQQQQQQQQQAPQLRPAAD GQPSGGG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; Residues 1-9 represent the artificial affinity tag. Ascl1 fragment A chemical shift assignment start from residue 10 (residue 1 in the assignment file). ; _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 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'N-terminal polyA/polyQ region fragment 1-78 of the full length sequence.' _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_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'N-terminal polyA/polyQ region of the bHLH transcription factor Ascl1' 27023 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 -8 MET . 27023 1 2 -7 ALA . 27023 1 3 -6 SER . 27023 1 4 -5 HIS . 27023 1 5 -4 HIS . 27023 1 6 -3 HIS . 27023 1 7 -2 HIS . 27023 1 8 -1 HIS . 27023 1 9 0 HIS . 27023 1 10 1 MET . 27023 1 11 2 GLU . 27023 1 12 3 SER . 27023 1 13 4 SER . 27023 1 14 5 ALA . 27023 1 15 6 LYS . 27023 1 16 7 MET . 27023 1 17 8 GLU . 27023 1 18 9 SER . 27023 1 19 10 GLY . 27023 1 20 11 GLY . 27023 1 21 12 ALA . 27023 1 22 13 GLY . 27023 1 23 14 GLN . 27023 1 24 15 GLN . 27023 1 25 16 PRO . 27023 1 26 17 GLN . 27023 1 27 18 PRO . 27023 1 28 19 GLN . 27023 1 29 20 PRO . 27023 1 30 21 GLN . 27023 1 31 22 GLN . 27023 1 32 23 PRO . 27023 1 33 24 PHE . 27023 1 34 25 LEU . 27023 1 35 26 PRO . 27023 1 36 27 PRO . 27023 1 37 28 ALA . 27023 1 38 29 ALA . 27023 1 39 30 CYS . 27023 1 40 31 PHE . 27023 1 41 32 PHE . 27023 1 42 33 ALA . 27023 1 43 34 THR . 27023 1 44 35 ALA . 27023 1 45 36 ALA . 27023 1 46 37 ALA . 27023 1 47 38 ALA . 27023 1 48 39 ALA . 27023 1 49 40 ALA . 27023 1 50 41 ALA . 27023 1 51 42 ALA . 27023 1 52 43 ALA . 27023 1 53 44 ALA . 27023 1 54 45 ALA . 27023 1 55 46 ALA . 27023 1 56 47 ALA . 27023 1 57 48 GLN . 27023 1 58 49 SER . 27023 1 59 50 ALA . 27023 1 60 51 GLN . 27023 1 61 52 GLN . 27023 1 62 53 GLN . 27023 1 63 54 GLN . 27023 1 64 55 GLN . 27023 1 65 56 GLN . 27023 1 66 57 GLN . 27023 1 67 58 GLN . 27023 1 68 59 GLN . 27023 1 69 60 GLN . 27023 1 70 61 GLN . 27023 1 71 62 GLN . 27023 1 72 63 ALA . 27023 1 73 64 PRO . 27023 1 74 65 GLN . 27023 1 75 66 LEU . 27023 1 76 67 ARG . 27023 1 77 68 PRO . 27023 1 78 69 ALA . 27023 1 79 70 ALA . 27023 1 80 71 ASP . 27023 1 81 72 GLY . 27023 1 82 73 GLN . 27023 1 83 74 PRO . 27023 1 84 75 SER . 27023 1 85 76 GLY . 27023 1 86 77 GLY . 27023 1 87 78 GLY . 27023 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 . MET 1 1 27023 1 . ALA 2 2 27023 1 . SER 3 3 27023 1 . HIS 4 4 27023 1 . HIS 5 5 27023 1 . HIS 6 6 27023 1 . HIS 7 7 27023 1 . HIS 8 8 27023 1 . HIS 9 9 27023 1 . MET 10 10 27023 1 . GLU 11 11 27023 1 . SER 12 12 27023 1 . SER 13 13 27023 1 . ALA 14 14 27023 1 . LYS 15 15 27023 1 . MET 16 16 27023 1 . GLU 17 17 27023 1 . SER 18 18 27023 1 . GLY 19 19 27023 1 . GLY 20 20 27023 1 . ALA 21 21 27023 1 . GLY 22 22 27023 1 . GLN 23 23 27023 1 . GLN 24 24 27023 1 . PRO 25 25 27023 1 . GLN 26 26 27023 1 . PRO 27 27 27023 1 . GLN 28 28 27023 1 . PRO 29 29 27023 1 . GLN 30 30 27023 1 . GLN 31 31 27023 1 . PRO 32 32 27023 1 . PHE 33 33 27023 1 . LEU 34 34 27023 1 . PRO 35 35 27023 1 . PRO 36 36 27023 1 . ALA 37 37 27023 1 . ALA 38 38 27023 1 . CYS 39 39 27023 1 . PHE 40 40 27023 1 . PHE 41 41 27023 1 . ALA 42 42 27023 1 . THR 43 43 27023 1 . ALA 44 44 27023 1 . ALA 45 45 27023 1 . ALA 46 46 27023 1 . ALA 47 47 27023 1 . ALA 48 48 27023 1 . ALA 49 49 27023 1 . ALA 50 50 27023 1 . ALA 51 51 27023 1 . ALA 52 52 27023 1 . ALA 53 53 27023 1 . ALA 54 54 27023 1 . ALA 55 55 27023 1 . ALA 56 56 27023 1 . GLN 57 57 27023 1 . SER 58 58 27023 1 . ALA 59 59 27023 1 . GLN 60 60 27023 1 . GLN 61 61 27023 1 . GLN 62 62 27023 1 . GLN 63 63 27023 1 . GLN 64 64 27023 1 . GLN 65 65 27023 1 . GLN 66 66 27023 1 . GLN 67 67 27023 1 . GLN 68 68 27023 1 . GLN 69 69 27023 1 . GLN 70 70 27023 1 . GLN 71 71 27023 1 . ALA 72 72 27023 1 . PRO 73 73 27023 1 . GLN 74 74 27023 1 . LEU 75 75 27023 1 . ARG 76 76 27023 1 . PRO 77 77 27023 1 . ALA 78 78 27023 1 . ALA 79 79 27023 1 . ASP 80 80 27023 1 . GLY 81 81 27023 1 . GLN 82 82 27023 1 . PRO 83 83 27023 1 . SER 84 84 27023 1 . GLY 85 85 27023 1 . GLY 86 86 27023 1 . GLY 87 87 27023 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 27023 _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 $Ascl1_fragment_A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27023 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 27023 _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 $Ascl1_fragment_A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET21a . . . 27023 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27023 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Ascl1 fragment A' '[U-100% 13C; U-100% 15N]' . . 1 $Ascl1_fragment_A . . 250 100 400 uM . . . . 27023 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM . . . . 27023 1 3 TCEP 'natural abundance' . . . . . . 5 . . mM . . . . 27023 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 27023 _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 6.5 . pH 27023 1 pressure 1 . atm 27023 1 temperature 288 . K 27023 1 stop_ save_ ############################ # Computer software used # ############################ save_CCPNMR _Software.Sf_category software _Software.Sf_framecode CCPNMR _Software.Entry_ID 27023 _Software.ID 1 _Software.Name CCPNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27023 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27023 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27023 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 950 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27023 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 850 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27023 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 27023 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 27023 _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 . 950 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' . . 27023 1 2 spectrometer_2 Bruker Avance . 850 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' . . 27023 1 3 spectrometer_3 Bruker Avance . 700 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' . . 27023 1 4 spectrometer_4 Bruker Avance . 600 'Equipped with cryogenically cooled triple-resonance probeheads (TCI)' . . 27023 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 27023 _Experiment_list.ID 1 _Experiment_list.Details ; A set of 3D BEST-TROSY HCN and HNN spectra were recorded for sequential resonance assignment, complemented by a sequential HADAMAC experiment for amino-acid type identification. ; loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D BEST-TROSY HCNs' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27023 1 2 '3D BEST-TROSY HNNs' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27023 1 3 HADAMAC no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27023 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 27023 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27023 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27023 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27023 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 27023 _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 ; The reported chemical shift assignment is numbered according to "entry_citation". All assigned chemical shifts of Ascl1 fragments deposited start from the first biologically relevant aminoacid and do not take into account the artificial tag at the N-terminus (see "entry_citation". ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '3D BEST-TROSY HCNs' . . . 27023 1 2 '3D BEST-TROSY HNNs' . . . 27023 1 3 HADAMAC . . . 27023 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 1 $CCPNMR . . 27023 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 10 10 MET H H 1 8.43 . . 1 . . . . 1 MET H . 27023 1 2 . 1 1 10 10 MET C C 13 177.13 . . 1 . . . . 1 MET C . 27023 1 3 . 1 1 10 10 MET CA C 13 55.38 . . 1 . . . . 1 MET CA . 27023 1 4 . 1 1 10 10 MET CB C 13 32.83 . . 1 . . . . 1 MET CB . 27023 1 5 . 1 1 10 10 MET N N 15 122.35 . . 1 . . . . 1 MET N . 27023 1 6 . 1 1 11 11 GLU H H 1 8.58 . . 1 . . . . 2 GLU H . 27023 1 7 . 1 1 11 11 GLU C C 13 176.57 . . 1 . . . . 2 GLU C . 27023 1 8 . 1 1 11 11 GLU CA C 13 56.62 . . 1 . . . . 2 GLU CA . 27023 1 9 . 1 1 11 11 GLU CB C 13 30.19 . . 1 . . . . 2 GLU CB . 27023 1 10 . 1 1 11 11 GLU N N 15 122.7 . . 1 . . . . 2 GLU N . 27023 1 11 . 1 1 12 12 SER H H 1 8.46 . . 1 . . . . 3 SER H . 27023 1 12 . 1 1 12 12 SER C C 13 178.44 . . 1 . . . . 3 SER C . 27023 1 13 . 1 1 12 12 SER CA C 13 58.45 . . 1 . . . . 3 SER CA . 27023 1 14 . 1 1 12 12 SER CB C 13 63.78 . . 1 . . . . 3 SER CB . 27023 1 15 . 1 1 12 12 SER N N 15 117.01 . . 1 . . . . 3 SER N . 27023 1 16 . 1 1 13 13 SER H H 1 8.38 . . 1 . . . . 4 SER H . 27023 1 17 . 1 1 13 13 SER C C 13 178.88 . . 1 . . . . 4 SER C . 27023 1 18 . 1 1 13 13 SER CA C 13 58.52 . . 1 . . . . 4 SER CA . 27023 1 19 . 1 1 13 13 SER CB C 13 63.67 . . 1 . . . . 4 SER CB . 27023 1 20 . 1 1 13 13 SER N N 15 118.07 . . 1 . . . . 4 SER N . 27023 1 21 . 1 1 14 14 ALA H H 1 8.27 . . 1 . . . . 5 ALA H . 27023 1 22 . 1 1 14 14 ALA C C 13 175.53 . . 1 . . . . 5 ALA C . 27023 1 23 . 1 1 14 14 ALA CA C 13 52.65 . . 1 . . . . 5 ALA CA . 27023 1 24 . 1 1 14 14 ALA CB C 13 19.1 . . 1 . . . . 5 ALA CB . 27023 1 25 . 1 1 14 14 ALA N N 15 125.85 . . 1 . . . . 5 ALA N . 27023 1 26 . 1 1 15 15 LYS H H 1 8.25 . . 1 . . . . 6 LYS H . 27023 1 27 . 1 1 15 15 LYS C C 13 176.58 . . 1 . . . . 6 LYS C . 27023 1 28 . 1 1 15 15 LYS CA C 13 56.24 . . 1 . . . . 6 LYS CA . 27023 1 29 . 1 1 15 15 LYS CB C 13 32.83 . . 1 . . . . 6 LYS CB . 27023 1 30 . 1 1 15 15 LYS N N 15 120.53 . . 1 . . . . 6 LYS N . 27023 1 31 . 1 1 16 16 MET H H 1 8.4 . . 1 . . . . 7 MET H . 27023 1 32 . 1 1 16 16 MET C C 13 176.86 . . 1 . . . . 7 MET C . 27023 1 33 . 1 1 16 16 MET CA C 13 55.48 . . 1 . . . . 7 MET CA . 27023 1 34 . 1 1 16 16 MET CB C 13 32.8 . . 1 . . . . 7 MET CB . 27023 1 35 . 1 1 16 16 MET N N 15 122.05 . . 1 . . . . 7 MET N . 27023 1 36 . 1 1 17 17 GLU H H 1 8.55 . . 1 . . . . 8 GLU H . 27023 1 37 . 1 1 17 17 GLU C C 13 176.6 . . 1 . . . . 8 GLU C . 27023 1 38 . 1 1 17 17 GLU CA C 13 56.51 . . 1 . . . . 8 GLU CA . 27023 1 39 . 1 1 17 17 GLU CB C 13 30.24 . . 1 . . . . 8 GLU CB . 27023 1 40 . 1 1 17 17 GLU N N 15 122.75 . . 1 . . . . 8 GLU N . 27023 1 41 . 1 1 18 18 SER H H 1 8.46 . . 1 . . . . 9 SER H . 27023 1 42 . 1 1 18 18 SER C C 13 178.02 . . 1 . . . . 9 SER C . 27023 1 43 . 1 1 18 18 SER CA C 13 58.49 . . 1 . . . . 9 SER CA . 27023 1 44 . 1 1 18 18 SER CB C 13 63.74 . . 1 . . . . 9 SER CB . 27023 1 45 . 1 1 18 18 SER N N 15 117.04 . . 1 . . . . 9 SER N . 27023 1 46 . 1 1 19 19 GLY H H 1 8.51 . . 1 . . . . 10 GLY H . 27023 1 47 . 1 1 19 19 GLY C C 13 178.47 . . 1 . . . . 10 GLY C . 27023 1 48 . 1 1 19 19 GLY CA C 13 45.41 . . 1 . . . . 10 GLY CA . 27023 1 49 . 1 1 19 19 GLY N N 15 110.98 . . 1 . . . . 10 GLY N . 27023 1 50 . 1 1 20 20 GLY H H 1 8.3 . . 1 . . . . 11 GLY H . 27023 1 51 . 1 1 20 20 GLY C C 13 179.11 . . 1 . . . . 11 GLY C . 27023 1 52 . 1 1 20 20 GLY CA C 13 45.13 . . 1 . . . . 11 GLY CA . 27023 1 53 . 1 1 20 20 GLY N N 15 108.8 . . 1 . . . . 11 GLY N . 27023 1 54 . 1 1 21 21 ALA H H 1 8.34 . . 1 . . . . 12 ALA H . 27023 1 55 . 1 1 21 21 ALA C C 13 174.73 . . 1 . . . . 12 ALA C . 27023 1 56 . 1 1 21 21 ALA CA C 13 52.72 . . 1 . . . . 12 ALA CA . 27023 1 57 . 1 1 21 21 ALA CB C 13 19.05 . . 1 . . . . 12 ALA CB . 27023 1 58 . 1 1 21 21 ALA N N 15 123.86 . . 1 . . . . 12 ALA N . 27023 1 59 . 1 1 22 22 GLY H H 1 8.48 . . 1 . . . . 13 GLY H . 27023 1 60 . 1 1 22 22 GLY C C 13 179.07 . . 1 . . . . 13 GLY C . 27023 1 61 . 1 1 22 22 GLY CA C 13 45.2 . . 1 . . . . 13 GLY CA . 27023 1 62 . 1 1 22 22 GLY N N 15 108.18 . . 1 . . . . 13 GLY N . 27023 1 63 . 1 1 23 23 GLN H H 1 8.18 . . 1 . . . . 14 GLN H . 27023 1 64 . 1 1 23 23 GLN C C 13 177.29 . . 1 . . . . 14 GLN C . 27023 1 65 . 1 1 23 23 GLN CA C 13 55.59 . . 1 . . . . 14 GLN CA . 27023 1 66 . 1 1 23 23 GLN CB C 13 29.54 . . 1 . . . . 14 GLN CB . 27023 1 67 . 1 1 23 23 GLN N N 15 119.57 . . 1 . . . . 14 GLN N . 27023 1 68 . 1 1 24 24 GLN H H 1 8.52 . . 1 . . . . 15 GLN H . 27023 1 69 . 1 1 24 24 GLN C C 13 179.26 . . 1 . . . . 15 GLN C . 27023 1 70 . 1 1 24 24 GLN CA C 13 53.6 . . 1 . . . . 15 GLN CA . 27023 1 71 . 1 1 24 24 GLN CB C 13 28.84 . . 1 . . . . 15 GLN CB . 27023 1 72 . 1 1 24 24 GLN N N 15 123.1 . . 1 . . . . 15 GLN N . 27023 1 73 . 1 1 29 29 PRO C C 13 176.43 . . 1 . . . . 20 PRO C . 27023 1 74 . 1 1 29 29 PRO CA C 13 63.01 . . 1 . . . . 20 PRO CA . 27023 1 75 . 1 1 29 29 PRO CB C 13 32.03 . . 1 . . . . 20 PRO CB . 27023 1 76 . 1 1 30 30 GLN H H 1 8.56 . . 1 . . . . 21 GLN H . 27023 1 77 . 1 1 30 30 GLN C C 13 177.36 . . 1 . . . . 21 GLN C . 27023 1 78 . 1 1 30 30 GLN CA C 13 55.74 . . 1 . . . . 21 GLN CA . 27023 1 79 . 1 1 30 30 GLN CB C 13 29.62 . . 1 . . . . 21 GLN CB . 27023 1 80 . 1 1 30 30 GLN N N 15 120.88 . . 1 . . . . 21 GLN N . 27023 1 81 . 1 1 31 31 GLN H H 1 8.47 . . 1 . . . . 22 GLN H . 27023 1 82 . 1 1 31 31 GLN C C 13 179.29 . . 1 . . . . 22 GLN C . 27023 1 83 . 1 1 31 31 GLN CA C 13 53.58 . . 1 . . . . 22 GLN CA . 27023 1 84 . 1 1 31 31 GLN CB C 13 29.03 . . 1 . . . . 22 GLN CB . 27023 1 85 . 1 1 31 31 GLN N N 15 122.97 . . 1 . . . . 22 GLN N . 27023 1 86 . 1 1 32 32 PRO C C 13 177.02 . . 1 . . . . 23 PRO C . 27023 1 87 . 1 1 32 32 PRO CA C 13 63.06 . . 1 . . . . 23 PRO CA . 27023 1 88 . 1 1 32 32 PRO CB C 13 31.97 . . 1 . . . . 23 PRO CB . 27023 1 89 . 1 1 33 33 PHE H H 1 8.29 . . 1 . . . . 24 PHE H . 27023 1 90 . 1 1 33 33 PHE C C 13 178.27 . . 1 . . . . 24 PHE C . 27023 1 91 . 1 1 33 33 PHE CA C 13 57.47 . . 1 . . . . 24 PHE CA . 27023 1 92 . 1 1 33 33 PHE CB C 13 39.41 . . 1 . . . . 24 PHE CB . 27023 1 93 . 1 1 33 33 PHE N N 15 120.59 . . 1 . . . . 24 PHE N . 27023 1 94 . 1 1 34 34 LEU H H 1 8.07 . . 1 . . . . 25 LEU H . 27023 1 95 . 1 1 34 34 LEU C C 13 179.41 . . 1 . . . . 25 LEU C . 27023 1 96 . 1 1 34 34 LEU CA C 13 52.08 . . 1 . . . . 25 LEU CA . 27023 1 97 . 1 1 34 34 LEU CB C 13 42.24 . . 1 . . . . 25 LEU CB . 27023 1 98 . 1 1 34 34 LEU N N 15 126.89 . . 1 . . . . 25 LEU N . 27023 1 99 . 1 1 36 36 PRO C C 13 176.38 . . 1 . . . . 27 PRO C . 27023 1 100 . 1 1 36 36 PRO CA C 13 63.09 . . 1 . . . . 27 PRO CA . 27023 1 101 . 1 1 36 36 PRO CB C 13 32 . . 1 . . . . 27 PRO CB . 27023 1 102 . 1 1 37 37 ALA H H 1 8.37 . . 1 . . . . 28 ALA H . 27023 1 103 . 1 1 37 37 ALA C C 13 175.41 . . 1 . . . . 28 ALA C . 27023 1 104 . 1 1 37 37 ALA CA C 13 52.53 . . 1 . . . . 28 ALA CA . 27023 1 105 . 1 1 37 37 ALA CB C 13 19.18 . . 1 . . . . 28 ALA CB . 27023 1 106 . 1 1 37 37 ALA N N 15 123.74 . . 1 . . . . 28 ALA N . 27023 1 107 . 1 1 38 38 ALA H H 1 8.29 . . 1 . . . . 29 ALA H . 27023 1 108 . 1 1 38 38 ALA C C 13 175.34 . . 1 . . . . 29 ALA C . 27023 1 109 . 1 1 38 38 ALA CA C 13 52.8 . . 1 . . . . 29 ALA CA . 27023 1 110 . 1 1 38 38 ALA CB C 13 19.03 . . 1 . . . . 29 ALA CB . 27023 1 111 . 1 1 38 38 ALA N N 15 122.7 . . 1 . . . . 29 ALA N . 27023 1 112 . 1 1 39 39 CYS H H 1 8.15 . . 1 . . . . 30 CYS H . 27023 1 113 . 1 1 39 39 CYS C C 13 178.91 . . 1 . . . . 30 CYS C . 27023 1 114 . 1 1 39 39 CYS CA C 13 58.52 . . 1 . . . . 30 CYS CA . 27023 1 115 . 1 1 39 39 CYS CB C 13 27.94 . . 1 . . . . 30 CYS CB . 27023 1 116 . 1 1 39 39 CYS N N 15 117.78 . . 1 . . . . 30 CYS N . 27023 1 117 . 1 1 40 40 PHE H H 1 8.17 . . 1 . . . . 31 PHE H . 27023 1 118 . 1 1 40 40 PHE C C 13 177.76 . . 1 . . . . 31 PHE C . 27023 1 119 . 1 1 40 40 PHE CA C 13 58.31 . . 1 . . . . 31 PHE CA . 27023 1 120 . 1 1 40 40 PHE CB C 13 39.59 . . 1 . . . . 31 PHE CB . 27023 1 121 . 1 1 40 40 PHE N N 15 122.91 . . 1 . . . . 31 PHE N . 27023 1 122 . 1 1 41 41 PHE H H 1 8.1 . . 1 . . . . 32 PHE H . 27023 1 123 . 1 1 41 41 PHE C C 13 177.3 . . 1 . . . . 32 PHE C . 27023 1 124 . 1 1 41 41 PHE CA C 13 57.98 . . 1 . . . . 32 PHE CA . 27023 1 125 . 1 1 41 41 PHE CB C 13 40.05 . . 1 . . . . 32 PHE CB . 27023 1 126 . 1 1 41 41 PHE N N 15 121.08 . . 1 . . . . 32 PHE N . 27023 1 127 . 1 1 42 42 ALA H H 1 8.47 . . 1 . . . . 33 ALA H . 27023 1 128 . 1 1 42 42 ALA C C 13 174.68 . . 1 . . . . 33 ALA C . 27023 1 129 . 1 1 42 42 ALA CA C 13 53.49 . . 1 . . . . 33 ALA CA . 27023 1 130 . 1 1 42 42 ALA CB C 13 19.1 . . 1 . . . . 33 ALA CB . 27023 1 131 . 1 1 42 42 ALA N N 15 124.58 . . 1 . . . . 33 ALA N . 27023 1 132 . 1 1 43 43 THR H H 1 7.79 . . 1 . . . . 34 THR H . 27023 1 133 . 1 1 43 43 THR C C 13 177.83 . . 1 . . . . 34 THR C . 27023 1 134 . 1 1 43 43 THR CA C 13 61.9 . . 1 . . . . 34 THR CA . 27023 1 135 . 1 1 43 43 THR CB C 13 70.72 . . 1 . . . . 34 THR CB . 27023 1 136 . 1 1 43 43 THR N N 15 110.31 . . 1 . . . . 34 THR N . 27023 1 137 . 1 1 44 44 ALA H H 1 8.52 . . 1 . . . . 35 ALA H . 27023 1 138 . 1 1 44 44 ALA C C 13 173.01 . . 1 . . . . 35 ALA C . 27023 1 139 . 1 1 44 44 ALA CA C 13 54.5 . . 1 . . . . 35 ALA CA . 27023 1 140 . 1 1 44 44 ALA CB C 13 17.99 . . 1 . . . . 35 ALA CB . 27023 1 141 . 1 1 44 44 ALA N N 15 125.54 . . 1 . . . . 35 ALA N . 27023 1 142 . 1 1 45 45 ALA H H 1 8.36 . . 1 . . . . 36 ALA H . 27023 1 143 . 1 1 45 45 ALA C C 13 172.96 . . 1 . . . . 36 ALA C . 27023 1 144 . 1 1 45 45 ALA CA C 13 54.56 . . 1 . . . . 36 ALA CA . 27023 1 145 . 1 1 45 45 ALA CB C 13 18.08 . . 1 . . . . 36 ALA CB . 27023 1 146 . 1 1 45 45 ALA N N 15 122.12 . . 1 . . . . 36 ALA N . 27023 1 147 . 1 1 46 46 ALA H H 1 8.1 . . 1 . . . . 37 ALA H . 27023 1 148 . 1 1 46 46 ALA C C 13 172.89 . . 1 . . . . 37 ALA C . 27023 1 149 . 1 1 46 46 ALA CA C 13 54.46 . . 1 . . . . 37 ALA CA . 27023 1 150 . 1 1 46 46 ALA CB C 13 18.11 . . 1 . . . . 37 ALA CB . 27023 1 151 . 1 1 46 46 ALA N N 15 122.71 . . 1 . . . . 37 ALA N . 27023 1 152 . 1 1 47 47 ALA H H 1 7.97 . . 1 . . . . 38 ALA H . 27023 1 153 . 1 1 47 47 ALA C C 13 172.93 . . 1 . . . . 38 ALA C . 27023 1 154 . 1 1 47 47 ALA CA C 13 54.51 . . 1 . . . . 38 ALA CA . 27023 1 155 . 1 1 47 47 ALA CB C 13 17.98 . . 1 . . . . 38 ALA CB . 27023 1 156 . 1 1 47 47 ALA N N 15 122.7 . . 1 . . . . 38 ALA N . 27023 1 157 . 1 1 48 48 ALA H H 1 8.15 . . 1 . . . . 39 ALA H . 27023 1 158 . 1 1 48 48 ALA C C 13 172.73 . . 1 . . . . 39 ALA C . 27023 1 159 . 1 1 48 48 ALA CA C 13 54.58 . . 1 . . . . 39 ALA CA . 27023 1 160 . 1 1 48 48 ALA CB C 13 17.79 . . 1 . . . . 39 ALA CB . 27023 1 161 . 1 1 48 48 ALA N N 15 122.34 . . 1 . . . . 39 ALA N . 27023 1 162 . 1 1 49 49 ALA H H 1 8.08 . . 1 . . . . 40 ALA H . 27023 1 163 . 1 1 49 49 ALA C C 13 172.76 . . 1 . . . . 40 ALA C . 27023 1 164 . 1 1 49 49 ALA CA C 13 54.62 . . 1 . . . . 40 ALA CA . 27023 1 165 . 1 1 49 49 ALA CB C 13 17.95 . . 1 . . . . 40 ALA CB . 27023 1 166 . 1 1 49 49 ALA N N 15 122.5 . . 1 . . . . 40 ALA N . 27023 1 167 . 1 1 50 50 ALA H H 1 7.96 . . 1 . . . . 41 ALA H . 27023 1 168 . 1 1 50 50 ALA C C 13 172.8 . . 1 . . . . 41 ALA C . 27023 1 169 . 1 1 50 50 ALA CA C 13 54.57 . . 1 . . . . 41 ALA CA . 27023 1 170 . 1 1 50 50 ALA CB C 13 18.11 . . 1 . . . . 41 ALA CB . 27023 1 171 . 1 1 50 50 ALA N N 15 122.37 . . 1 . . . . 41 ALA N . 27023 1 172 . 1 1 51 51 ALA H H 1 8.02 . . 1 . . . . 42 ALA H . 27023 1 173 . 1 1 51 51 ALA C C 13 172.85 . . 1 . . . . 42 ALA C . 27023 1 174 . 1 1 51 51 ALA CA C 13 54.54 . . 1 . . . . 42 ALA CA . 27023 1 175 . 1 1 51 51 ALA CB C 13 17.9 . . 1 . . . . 42 ALA CB . 27023 1 176 . 1 1 51 51 ALA N N 15 122.37 . . 1 . . . . 42 ALA N . 27023 1 177 . 1 1 52 52 ALA H H 1 8.07 . . 1 . . . . 43 ALA H . 27023 1 178 . 1 1 52 52 ALA C C 13 172.94 . . 1 . . . . 43 ALA C . 27023 1 179 . 1 1 52 52 ALA CA C 13 54.5 . . 1 . . . . 43 ALA CA . 27023 1 180 . 1 1 52 52 ALA CB C 13 17.74 . . 1 . . . . 43 ALA CB . 27023 1 181 . 1 1 52 52 ALA N N 15 122.17 . . 1 . . . . 43 ALA N . 27023 1 182 . 1 1 53 53 ALA H H 1 8.02 . . 1 . . . . 44 ALA H . 27023 1 183 . 1 1 53 53 ALA C C 13 173.28 . . 1 . . . . 44 ALA C . 27023 1 184 . 1 1 53 53 ALA CA C 13 54.42 . . 1 . . . . 44 ALA CA . 27023 1 185 . 1 1 53 53 ALA CB C 13 17.98 . . 1 . . . . 44 ALA CB . 27023 1 186 . 1 1 53 53 ALA N N 15 122.2 . . 1 . . . . 44 ALA N . 27023 1 187 . 1 1 54 54 ALA H H 1 7.97 . . 1 . . . . 45 ALA H . 27023 1 188 . 1 1 54 54 ALA C C 13 173.29 . . 1 . . . . 45 ALA C . 27023 1 189 . 1 1 54 54 ALA CA C 13 54.28 . . 1 . . . . 45 ALA CA . 27023 1 190 . 1 1 54 54 ALA CB C 13 18.08 . . 1 . . . . 45 ALA CB . 27023 1 191 . 1 1 54 54 ALA N N 15 121.58 . . 1 . . . . 45 ALA N . 27023 1 192 . 1 1 55 55 ALA H H 1 7.97 . . 1 . . . . 46 ALA H . 27023 1 193 . 1 1 55 55 ALA C C 13 173.62 . . 1 . . . . 46 ALA C . 27023 1 194 . 1 1 55 55 ALA CA C 13 54.08 . . 1 . . . . 46 ALA CA . 27023 1 195 . 1 1 55 55 ALA CB C 13 18.2 . . 1 . . . . 46 ALA CB . 27023 1 196 . 1 1 55 55 ALA N N 15 121.62 . . 1 . . . . 46 ALA N . 27023 1 197 . 1 1 56 56 ALA H H 1 7.92 . . 1 . . . . 47 ALA H . 27023 1 198 . 1 1 56 56 ALA C C 13 173.7 . . 1 . . . . 47 ALA C . 27023 1 199 . 1 1 56 56 ALA CA C 13 54.05 . . 1 . . . . 47 ALA CA . 27023 1 200 . 1 1 56 56 ALA CB C 13 18.05 . . 1 . . . . 47 ALA CB . 27023 1 201 . 1 1 56 56 ALA N N 15 121.68 . . 1 . . . . 47 ALA N . 27023 1 202 . 1 1 57 57 GLN H H 1 8.02 . . 1 . . . . 48 GLN H . 27023 1 203 . 1 1 57 57 GLN C C 13 175.52 . . 1 . . . . 48 GLN C . 27023 1 204 . 1 1 57 57 GLN CA C 13 57.57 . . 1 . . . . 48 GLN CA . 27023 1 205 . 1 1 57 57 GLN CB C 13 28.78 . . 1 . . . . 48 GLN CB . 27023 1 206 . 1 1 57 57 GLN N N 15 118.61 . . 1 . . . . 48 GLN N . 27023 1 207 . 1 1 58 58 SER H H 1 8.19 . . 1 . . . . 49 SER H . 27023 1 208 . 1 1 58 58 SER C C 13 177.41 . . 1 . . . . 49 SER C . 27023 1 209 . 1 1 58 58 SER CA C 13 60.06 . . 1 . . . . 49 SER CA . 27023 1 210 . 1 1 58 58 SER CB C 13 63.23 . . 1 . . . . 49 SER CB . 27023 1 211 . 1 1 58 58 SER N N 15 115.8 . . 1 . . . . 49 SER N . 27023 1 212 . 1 1 59 59 ALA H H 1 8.13 . . 1 . . . . 50 ALA H . 27023 1 213 . 1 1 59 59 ALA C C 13 173.97 . . 1 . . . . 50 ALA C . 27023 1 214 . 1 1 59 59 ALA CA C 13 54.08 . . 1 . . . . 50 ALA CA . 27023 1 215 . 1 1 59 59 ALA CB C 13 18.28 . . 1 . . . . 50 ALA CB . 27023 1 216 . 1 1 59 59 ALA N N 15 124.41 . . 1 . . . . 50 ALA N . 27023 1 217 . 1 1 60 60 GLN H H 1 8.07 . . 1 . . . . 51 GLN H . 27023 1 218 . 1 1 60 60 GLN C C 13 175.78 . . 1 . . . . 51 GLN C . 27023 1 219 . 1 1 60 60 GLN CA C 13 57.44 . . 1 . . . . 51 GLN CA . 27023 1 220 . 1 1 60 60 GLN CB C 13 28.78 . . 1 . . . . 51 GLN CB . 27023 1 221 . 1 1 60 60 GLN N N 15 118.39 . . 1 . . . . 51 GLN N . 27023 1 222 . 1 1 61 61 GLN H H 1 8.18 . . 1 . . . . 52 GLN H . 27023 1 223 . 1 1 61 61 GLN C C 13 175.84 . . 1 . . . . 52 GLN C . 27023 1 224 . 1 1 61 61 GLN CA C 13 57.34 . . 1 . . . . 52 GLN CA . 27023 1 225 . 1 1 61 61 GLN CB C 13 28.82 . . 1 . . . . 52 GLN CB . 27023 1 226 . 1 1 61 61 GLN N N 15 120.12 . . 1 . . . . 52 GLN N . 27023 1 227 . 1 1 62 62 GLN H H 1 8.26 . . 1 . . . . 53 GLN H . 27023 1 228 . 1 1 62 62 GLN C C 13 176.03 . . 1 . . . . 53 GLN C . 27023 1 229 . 1 1 62 62 GLN CA C 13 57.18 . . 1 . . . . 53 GLN CA . 27023 1 230 . 1 1 62 62 GLN CB C 13 28.87 . . 1 . . . . 53 GLN CB . 27023 1 231 . 1 1 62 62 GLN N N 15 120.05 . . 1 . . . . 53 GLN N . 27023 1 232 . 1 1 63 63 GLN H H 1 8.22 . . 1 . . . . 54 GLN H . 27023 1 233 . 1 1 63 63 GLN C C 13 176.12 . . 1 . . . . 54 GLN C . 27023 1 234 . 1 1 63 63 GLN CA C 13 57.07 . . 1 . . . . 54 GLN CA . 27023 1 235 . 1 1 63 63 GLN CB C 13 28.9 . . 1 . . . . 54 GLN CB . 27023 1 236 . 1 1 63 63 GLN N N 15 120.28 . . 1 . . . . 54 GLN N . 27023 1 237 . 1 1 64 64 GLN H H 1 8.29 . . 1 . . . . 55 GLN H . 27023 1 238 . 1 1 64 64 GLN C C 13 176.22 . . 1 . . . . 55 GLN C . 27023 1 239 . 1 1 64 64 GLN CA C 13 56.89 . . 1 . . . . 55 GLN CA . 27023 1 240 . 1 1 64 64 GLN CB C 13 28.92 . . 1 . . . . 55 GLN CB . 27023 1 241 . 1 1 64 64 GLN N N 15 120.34 . . 1 . . . . 55 GLN N . 27023 1 242 . 1 1 65 65 GLN H H 1 8.3 . . 1 . . . . 56 GLN H . 27023 1 243 . 1 1 65 65 GLN C C 13 176.36 . . 1 . . . . 56 GLN C . 27023 1 244 . 1 1 65 65 GLN CA C 13 56.78 . . 1 . . . . 56 GLN CA . 27023 1 245 . 1 1 65 65 GLN CB C 13 28.95 . . 1 . . . . 56 GLN CB . 27023 1 246 . 1 1 65 65 GLN N N 15 120.44 . . 1 . . . . 56 GLN N . 27023 1 247 . 1 1 66 66 GLN H H 1 8.31 . . 1 . . . . 57 GLN H . 27023 1 248 . 1 1 66 66 GLN C C 13 176.49 . . 1 . . . . 57 GLN C . 27023 1 249 . 1 1 66 66 GLN CA C 13 56.68 . . 1 . . . . 57 GLN CA . 27023 1 250 . 1 1 66 66 GLN CB C 13 28.97 . . 1 . . . . 57 GLN CB . 27023 1 251 . 1 1 66 66 GLN N N 15 120.53 . . 1 . . . . 57 GLN N . 27023 1 252 . 1 1 67 67 GLN H H 1 8.33 . . 1 . . . . 58 GLN H . 27023 1 253 . 1 1 67 67 GLN C C 13 176.63 . . 1 . . . . 58 GLN C . 27023 1 254 . 1 1 67 67 GLN CA C 13 56.57 . . 1 . . . . 58 GLN CA . 27023 1 255 . 1 1 67 67 GLN CB C 13 29.01 . . 1 . . . . 58 GLN CB . 27023 1 256 . 1 1 67 67 GLN N N 15 120.64 . . 1 . . . . 58 GLN N . 27023 1 257 . 1 1 68 68 GLN H H 1 8.35 . . 1 . . . . 59 GLN H . 27023 1 258 . 1 1 68 68 GLN C C 13 176.79 . . 1 . . . . 59 GLN C . 27023 1 259 . 1 1 68 68 GLN CA C 13 56.37 . . 1 . . . . 59 GLN CA . 27023 1 260 . 1 1 68 68 GLN CB C 13 29.11 . . 1 . . . . 59 GLN CB . 27023 1 261 . 1 1 68 68 GLN N N 15 120.78 . . 1 . . . . 59 GLN N . 27023 1 262 . 1 1 69 69 GLN H H 1 8.37 . . 1 . . . . 60 GLN H . 27023 1 263 . 1 1 69 69 GLN C C 13 177.03 . . 1 . . . . 60 GLN C . 27023 1 264 . 1 1 69 69 GLN CA C 13 56.14 . . 1 . . . . 60 GLN CA . 27023 1 265 . 1 1 69 69 GLN CB C 13 29.24 . . 1 . . . . 60 GLN CB . 27023 1 266 . 1 1 69 69 GLN N N 15 121 . . 1 . . . . 60 GLN N . 27023 1 267 . 1 1 70 70 GLN H H 1 8.39 . . 1 . . . . 61 GLN H . 27023 1 268 . 1 1 70 70 GLN C C 13 177.29 . . 1 . . . . 61 GLN C . 27023 1 269 . 1 1 70 70 GLN CA C 13 55.87 . . 1 . . . . 61 GLN CA . 27023 1 270 . 1 1 70 70 GLN CB C 13 29.35 . . 1 . . . . 61 GLN CB . 27023 1 271 . 1 1 70 70 GLN N N 15 121.25 . . 1 . . . . 61 GLN N . 27023 1 272 . 1 1 71 71 GLN H H 1 8.39 . . 1 . . . . 62 GLN H . 27023 1 273 . 1 1 71 71 GLN C C 13 177.86 . . 1 . . . . 62 GLN C . 27023 1 274 . 1 1 71 71 GLN CA C 13 55.5 . . 1 . . . . 62 GLN CA . 27023 1 275 . 1 1 71 71 GLN CB C 13 29.65 . . 1 . . . . 62 GLN CB . 27023 1 276 . 1 1 71 71 GLN N N 15 121.52 . . 1 . . . . 62 GLN N . 27023 1 277 . 1 1 72 72 ALA H H 1 8.41 . . 1 . . . . 63 ALA H . 27023 1 278 . 1 1 72 72 ALA C C 13 177.72 . . 1 . . . . 63 ALA C . 27023 1 279 . 1 1 72 72 ALA CA C 13 50.67 . . 1 . . . . 63 ALA CA . 27023 1 280 . 1 1 72 72 ALA CB C 13 17.87 . . 1 . . . . 63 ALA CB . 27023 1 281 . 1 1 72 72 ALA N N 15 127.07 . . 1 . . . . 63 ALA N . 27023 1 282 . 1 1 73 73 PRO C C 13 176.36 . . 1 . . . . 64 PRO C . 27023 1 283 . 1 1 73 73 PRO CA C 13 63.09 . . 1 . . . . 64 PRO CA . 27023 1 284 . 1 1 73 73 PRO CB C 13 31.92 . . 1 . . . . 64 PRO CB . 27023 1 285 . 1 1 74 74 GLN H H 1 8.53 . . 1 . . . . 65 GLN H . 27023 1 286 . 1 1 74 74 GLN C C 13 177.35 . . 1 . . . . 65 GLN C . 27023 1 287 . 1 1 74 74 GLN CA C 13 55.64 . . 1 . . . . 65 GLN CA . 27023 1 288 . 1 1 74 74 GLN CB C 13 29.48 . . 1 . . . . 65 GLN CB . 27023 1 289 . 1 1 74 74 GLN N N 15 120.61 . . 1 . . . . 65 GLN N . 27023 1 290 . 1 1 75 75 LEU H H 1 8.34 . . 1 . . . . 66 LEU H . 27023 1 291 . 1 1 75 75 LEU C C 13 176.25 . . 1 . . . . 66 LEU C . 27023 1 292 . 1 1 75 75 LEU CA C 13 54.99 . . 1 . . . . 66 LEU CA . 27023 1 293 . 1 1 75 75 LEU CB C 13 42.29 . . 1 . . . . 66 LEU CB . 27023 1 294 . 1 1 75 75 LEU N N 15 124.13 . . 1 . . . . 66 LEU N . 27023 1 295 . 1 1 76 76 ARG H H 1 8.37 . . 1 . . . . 67 ARG H . 27023 1 296 . 1 1 76 76 ARG C C 13 179.26 . . 1 . . . . 67 ARG C . 27023 1 297 . 1 1 76 76 ARG CA C 13 53.69 . . 1 . . . . 67 ARG CA . 27023 1 298 . 1 1 76 76 ARG CB C 13 30.12 . . 1 . . . . 67 ARG CB . 27023 1 299 . 1 1 76 76 ARG N N 15 123.31 . . 1 . . . . 67 ARG N . 27023 1 300 . 1 1 77 77 PRO C C 13 176.57 . . 1 . . . . 68 PRO C . 27023 1 301 . 1 1 77 77 PRO CA C 13 62.95 . . 1 . . . . 68 PRO CA . 27023 1 302 . 1 1 77 77 PRO CB C 13 32.11 . . 1 . . . . 68 PRO CB . 27023 1 303 . 1 1 78 78 ALA H H 1 8.49 . . 1 . . . . 69 ALA H . 27023 1 304 . 1 1 78 78 ALA C C 13 175.4 . . 1 . . . . 69 ALA C . 27023 1 305 . 1 1 78 78 ALA CA C 13 52.43 . . 1 . . . . 69 ALA CA . 27023 1 306 . 1 1 78 78 ALA CB C 13 19.17 . . 1 . . . . 69 ALA CB . 27023 1 307 . 1 1 78 78 ALA N N 15 124.88 . . 1 . . . . 69 ALA N . 27023 1 308 . 1 1 79 79 ALA H H 1 8.4 . . 1 . . . . 70 ALA H . 27023 1 309 . 1 1 79 79 ALA C C 13 175.68 . . 1 . . . . 70 ALA C . 27023 1 310 . 1 1 79 79 ALA CA C 13 52.51 . . 1 . . . . 70 ALA CA . 27023 1 311 . 1 1 79 79 ALA CB C 13 19.08 . . 1 . . . . 70 ALA CB . 27023 1 312 . 1 1 79 79 ALA N N 15 123.52 . . 1 . . . . 70 ALA N . 27023 1 313 . 1 1 80 80 ASP H H 1 8.26 . . 1 . . . . 71 ASP H . 27023 1 314 . 1 1 80 80 ASP C C 13 176.36 . . 1 . . . . 71 ASP C . 27023 1 315 . 1 1 80 80 ASP CA C 13 54.34 . . 1 . . . . 71 ASP CA . 27023 1 316 . 1 1 80 80 ASP CB C 13 41.06 . . 1 . . . . 71 ASP CB . 27023 1 317 . 1 1 80 80 ASP N N 15 119.25 . . 1 . . . . 71 ASP N . 27023 1 318 . 1 1 81 81 GLY H H 1 8.3 . . 1 . . . . 72 GLY H . 27023 1 319 . 1 1 81 81 GLY C C 13 179.19 . . 1 . . . . 72 GLY C . 27023 1 320 . 1 1 81 81 GLY CA C 13 45.27 . . 1 . . . . 72 GLY CA . 27023 1 321 . 1 1 81 81 GLY N N 15 108.98 . . 1 . . . . 72 GLY N . 27023 1 322 . 1 1 82 82 GLN H H 1 8.2 . . 1 . . . . 73 GLN H . 27023 1 323 . 1 1 82 82 GLN C C 13 179.03 . . 1 . . . . 73 GLN C . 27023 1 324 . 1 1 82 82 GLN CA C 13 53.61 . . 1 . . . . 73 GLN CA . 27023 1 325 . 1 1 82 82 GLN CB C 13 28.73 . . 1 . . . . 73 GLN CB . 27023 1 326 . 1 1 82 82 GLN N N 15 120.59 . . 1 . . . . 73 GLN N . 27023 1 327 . 1 1 83 83 PRO C C 13 176.04 . . 1 . . . . 74 PRO C . 27023 1 328 . 1 1 83 83 PRO CA C 13 63 . . 1 . . . . 74 PRO CA . 27023 1 329 . 1 1 83 83 PRO CB C 13 32.01 . . 1 . . . . 74 PRO CB . 27023 1 330 . 1 1 84 84 SER H H 1 8.57 . . 1 . . . . 75 SER H . 27023 1 331 . 1 1 84 84 SER C C 13 177.83 . . 1 . . . . 75 SER C . 27023 1 332 . 1 1 84 84 SER CA C 13 58.48 . . 1 . . . . 75 SER CA . 27023 1 333 . 1 1 84 84 SER CB C 13 63.85 . . 1 . . . . 75 SER CB . 27023 1 334 . 1 1 84 84 SER N N 15 116.54 . . 1 . . . . 75 SER N . 27023 1 335 . 1 1 85 85 GLY H H 1 8.54 . . 1 . . . . 76 GLY H . 27023 1 336 . 1 1 85 85 GLY C C 13 178.41 . . 1 . . . . 76 GLY C . 27023 1 337 . 1 1 85 85 GLY CA C 13 45.41 . . 1 . . . . 76 GLY CA . 27023 1 338 . 1 1 85 85 GLY N N 15 111.16 . . 1 . . . . 76 GLY N . 27023 1 339 . 1 1 86 86 GLY H H 1 8.35 . . 1 . . . . 77 GLY H . 27023 1 340 . 1 1 86 86 GLY C C 13 178.49 . . 1 . . . . 77 GLY C . 27023 1 341 . 1 1 86 86 GLY CA C 13 45.22 . . 1 . . . . 77 GLY CA . 27023 1 342 . 1 1 86 86 GLY N N 15 108.6 . . 1 . . . . 77 GLY N . 27023 1 343 . 1 1 87 87 GLY H H 1 8.35 . . 1 . . . . 78 GLY H . 27023 1 344 . 1 1 87 87 GLY C C 13 179.21 . . 1 . . . . 78 GLY C . 27023 1 345 . 1 1 87 87 GLY CA C 13 45.14 . . 1 . . . . 78 GLY CA . 27023 1 346 . 1 1 87 87 GLY N N 15 108.59 . . 1 . . . . 78 GLY N . 27023 1 stop_ save_