data_27215 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27215 _Entry.Title ; Chemical shift assignments of free prothymosin alpha ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2017-08-14 _Entry.Accession_date 2017-08-14 _Entry.Last_release_date 2017-08-14 _Entry.Original_release_date 2017-08-14 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details 'Chemical shift assignments of free prothymosin alpha in TBS buffer (pH 7.4), 0.1 mM EDTA, 10 degrees celcius.' _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 Katrine Bugge . . . . 27215 2 Catarina Fernandes . B. . . 27215 3 Birthe Kragelund . B. . . 27215 4 Alessandro Borgia . . . . 27215 5 Madeleine Borgia . B. . . 27215 6 Petur Heidarsson . O. . . 27215 7 Benjamin Schuler . . . . 27215 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Copenhagen' . 27215 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27215 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 279 27215 '15N chemical shifts' 105 27215 '1H chemical shifts' 169 27215 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 . . 2018-03-28 2017-08-14 update BMRB 'update entry citation' 27215 1 . . 2018-02-12 2017-08-14 original author 'original release' 27215 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27216 'prothymosin alpha' 27215 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27215 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1038/nature25762 _Citation.PubMed_ID 29466338 _Citation.Full_citation . _Citation.Title ; Extreme disorder in an ultrahigh-affinity protein complex. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Nature _Citation.Journal_name_full Nature _Citation.Journal_volume 555 _Citation.Journal_issue 7694 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1476-4687 _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 61 _Citation.Page_last 66 _Citation.Year 2018 _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 Alessandro Borgia . . . . 27215 1 2 Madeleine Borgia . B. . . 27215 1 3 Katrine Bugge . . . . 27215 1 4 Vera Kissling . M. . . 27215 1 5 Petur Heidarsson . O. . . 27215 1 6 Catarina Fernandes . B. . . 27215 1 7 Andrea Sottini . . . . 27215 1 8 Andrea Soranno . . . . 27215 1 9 Karin Buholzer . . . . 27215 1 10 Daniel Nettels . . . . 27215 1 11 Birthe Kragelund . B. . . 27215 1 12 Robert Best . B. . . 27215 1 13 Benjamin Schuler . . . . 27215 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'intrinsically disordered' 27215 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27215 _Assembly.ID 1 _Assembly.Name 'free prothymosin alpha' _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 . _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 'free prothymosin alpha' 1 $Prothymosin_alpha A . yes native no no . . . 27215 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_Prothymosin_alpha _Entity.Sf_category entity _Entity.Sf_framecode Prothymosin_alpha _Entity.Entry_ID 27215 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name Prothymosin_alpha _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 ; GPMSDAAVDTSSEITTKDLK EKKEVVEEAENGRDAPANGN ANEENGEQEADNEVDEEEEE GGEEEEEEEEGDGEEEDGDE DEEAESATGKRAAEDDEDDD VDTKKQKTDEDD ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The N-terminal "GP" is a tag cleavage leftover which is not counted in the residue numbering (1Met).' _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 'not present' _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 P06454 . . . . . . . . . . . . . . . . 27215 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 -1 GLY . 27215 1 2 0 PRO . 27215 1 3 1 MET . 27215 1 4 2 SER . 27215 1 5 3 ASP . 27215 1 6 4 ALA . 27215 1 7 5 ALA . 27215 1 8 6 VAL . 27215 1 9 7 ASP . 27215 1 10 8 THR . 27215 1 11 9 SER . 27215 1 12 10 SER . 27215 1 13 11 GLU . 27215 1 14 12 ILE . 27215 1 15 13 THR . 27215 1 16 14 THR . 27215 1 17 15 LYS . 27215 1 18 16 ASP . 27215 1 19 17 LEU . 27215 1 20 18 LYS . 27215 1 21 19 GLU . 27215 1 22 20 LYS . 27215 1 23 21 LYS . 27215 1 24 22 GLU . 27215 1 25 23 VAL . 27215 1 26 24 VAL . 27215 1 27 25 GLU . 27215 1 28 26 GLU . 27215 1 29 27 ALA . 27215 1 30 28 GLU . 27215 1 31 29 ASN . 27215 1 32 30 GLY . 27215 1 33 31 ARG . 27215 1 34 32 ASP . 27215 1 35 33 ALA . 27215 1 36 34 PRO . 27215 1 37 35 ALA . 27215 1 38 36 ASN . 27215 1 39 37 GLY . 27215 1 40 38 ASN . 27215 1 41 39 ALA . 27215 1 42 40 ASN . 27215 1 43 41 GLU . 27215 1 44 42 GLU . 27215 1 45 43 ASN . 27215 1 46 44 GLY . 27215 1 47 45 GLU . 27215 1 48 46 GLN . 27215 1 49 47 GLU . 27215 1 50 48 ALA . 27215 1 51 49 ASP . 27215 1 52 50 ASN . 27215 1 53 51 GLU . 27215 1 54 52 VAL . 27215 1 55 53 ASP . 27215 1 56 54 GLU . 27215 1 57 55 GLU . 27215 1 58 56 GLU . 27215 1 59 57 GLU . 27215 1 60 58 GLU . 27215 1 61 59 GLY . 27215 1 62 60 GLY . 27215 1 63 61 GLU . 27215 1 64 62 GLU . 27215 1 65 63 GLU . 27215 1 66 64 GLU . 27215 1 67 65 GLU . 27215 1 68 66 GLU . 27215 1 69 67 GLU . 27215 1 70 68 GLU . 27215 1 71 69 GLY . 27215 1 72 70 ASP . 27215 1 73 71 GLY . 27215 1 74 72 GLU . 27215 1 75 73 GLU . 27215 1 76 74 GLU . 27215 1 77 75 ASP . 27215 1 78 76 GLY . 27215 1 79 77 ASP . 27215 1 80 78 GLU . 27215 1 81 79 ASP . 27215 1 82 80 GLU . 27215 1 83 81 GLU . 27215 1 84 82 ALA . 27215 1 85 83 GLU . 27215 1 86 84 SER . 27215 1 87 85 ALA . 27215 1 88 86 THR . 27215 1 89 87 GLY . 27215 1 90 88 LYS . 27215 1 91 89 ARG . 27215 1 92 90 ALA . 27215 1 93 91 ALA . 27215 1 94 92 GLU . 27215 1 95 93 ASP . 27215 1 96 94 ASP . 27215 1 97 95 GLU . 27215 1 98 96 ASP . 27215 1 99 97 ASP . 27215 1 100 98 ASP . 27215 1 101 99 VAL . 27215 1 102 100 ASP . 27215 1 103 101 THR . 27215 1 104 102 LYS . 27215 1 105 103 LYS . 27215 1 106 104 GLN . 27215 1 107 105 LYS . 27215 1 108 106 THR . 27215 1 109 107 ASP . 27215 1 110 108 GLU . 27215 1 111 109 ASP . 27215 1 112 110 ASP . 27215 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 27215 1 . PRO 2 2 27215 1 . MET 3 3 27215 1 . SER 4 4 27215 1 . ASP 5 5 27215 1 . ALA 6 6 27215 1 . ALA 7 7 27215 1 . VAL 8 8 27215 1 . ASP 9 9 27215 1 . THR 10 10 27215 1 . SER 11 11 27215 1 . SER 12 12 27215 1 . GLU 13 13 27215 1 . ILE 14 14 27215 1 . THR 15 15 27215 1 . THR 16 16 27215 1 . LYS 17 17 27215 1 . ASP 18 18 27215 1 . LEU 19 19 27215 1 . LYS 20 20 27215 1 . GLU 21 21 27215 1 . LYS 22 22 27215 1 . LYS 23 23 27215 1 . GLU 24 24 27215 1 . VAL 25 25 27215 1 . VAL 26 26 27215 1 . GLU 27 27 27215 1 . GLU 28 28 27215 1 . ALA 29 29 27215 1 . GLU 30 30 27215 1 . ASN 31 31 27215 1 . GLY 32 32 27215 1 . ARG 33 33 27215 1 . ASP 34 34 27215 1 . ALA 35 35 27215 1 . PRO 36 36 27215 1 . ALA 37 37 27215 1 . ASN 38 38 27215 1 . GLY 39 39 27215 1 . ASN 40 40 27215 1 . ALA 41 41 27215 1 . ASN 42 42 27215 1 . GLU 43 43 27215 1 . GLU 44 44 27215 1 . ASN 45 45 27215 1 . GLY 46 46 27215 1 . GLU 47 47 27215 1 . GLN 48 48 27215 1 . GLU 49 49 27215 1 . ALA 50 50 27215 1 . ASP 51 51 27215 1 . ASN 52 52 27215 1 . GLU 53 53 27215 1 . VAL 54 54 27215 1 . ASP 55 55 27215 1 . GLU 56 56 27215 1 . GLU 57 57 27215 1 . GLU 58 58 27215 1 . GLU 59 59 27215 1 . GLU 60 60 27215 1 . GLY 61 61 27215 1 . GLY 62 62 27215 1 . GLU 63 63 27215 1 . GLU 64 64 27215 1 . GLU 65 65 27215 1 . GLU 66 66 27215 1 . GLU 67 67 27215 1 . GLU 68 68 27215 1 . GLU 69 69 27215 1 . GLU 70 70 27215 1 . GLY 71 71 27215 1 . ASP 72 72 27215 1 . GLY 73 73 27215 1 . GLU 74 74 27215 1 . GLU 75 75 27215 1 . GLU 76 76 27215 1 . ASP 77 77 27215 1 . GLY 78 78 27215 1 . ASP 79 79 27215 1 . GLU 80 80 27215 1 . ASP 81 81 27215 1 . GLU 82 82 27215 1 . GLU 83 83 27215 1 . ALA 84 84 27215 1 . GLU 85 85 27215 1 . SER 86 86 27215 1 . ALA 87 87 27215 1 . THR 88 88 27215 1 . GLY 89 89 27215 1 . LYS 90 90 27215 1 . ARG 91 91 27215 1 . ALA 92 92 27215 1 . ALA 93 93 27215 1 . GLU 94 94 27215 1 . ASP 95 95 27215 1 . ASP 96 96 27215 1 . GLU 97 97 27215 1 . ASP 98 98 27215 1 . ASP 99 99 27215 1 . ASP 100 100 27215 1 . VAL 101 101 27215 1 . ASP 102 102 27215 1 . THR 103 103 27215 1 . LYS 104 104 27215 1 . LYS 105 105 27215 1 . GLN 106 106 27215 1 . LYS 107 107 27215 1 . THR 108 108 27215 1 . ASP 109 109 27215 1 . GLU 110 110 27215 1 . ASP 111 111 27215 1 . ASP 112 112 27215 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 27215 _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 $Prothymosin_alpha . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 27215 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 27215 _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 $Prothymosin_alpha . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET47b . . . 27215 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27215 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'TBS buffer (pH 7.4), 0.1mM EDTA, DSS, 10 degrees celcius' _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 'Prothymosin alpha' '[U-100% 13C; U-100% 15N]' . . 1 $Prothymosin_alpha . . 100 . . uM . . . . 27215 1 2 Tris-HCl 'natural abundance' . . . . . . 10 . . mM . . . . 27215 1 3 KCL 'natural abundance' . . . . . . 155 . . mM . . . . 27215 1 4 EDTA 'natural abundance' . . . . . . 0.1 . . mM . . . . 27215 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 27215 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 165 . mM 27215 1 pH 7.4 . pH 27215 1 pressure 1 . atm 27215 1 temperature 283 . K 27215 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 27215 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 27215 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 27215 1 stop_ save_ save_Ccpnmr_Analysis _Software.Sf_category software _Software.Sf_framecode Ccpnmr_Analysis _Software.Entry_ID 27215 _Software.ID 2 _Software.Type . _Software.Name Ccpnmr_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27215 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27215 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 27215 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 27215 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 27215 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 27215 _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 . 600 . . . 27215 1 2 spectrometer_2 Bruker Avance . 750 . . . 27215 1 3 spectrometer_3 Varian INOVA . 800 . . . 27215 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 27215 _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 . . . . . . . . . . . . . . . . . . . . . 27215 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27215 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27215 1 4 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27215 1 5 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27215 1 6 '3D HN(CA)NNH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 27215 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 27215 _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 . . . . . 27215 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27215 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27215 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 27215 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27215 1 2 '3D HNCACB' . . . 27215 1 3 '3D CBCA(CO)NH' . . . 27215 1 4 '3D HN(CO)CA' . . . 27215 1 5 '3D HNCO' . . . 27215 1 6 '3D HN(CA)NNH' . . . 27215 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 3 3 MET H H 1 8.716 0.007 . 1 . . . . . 1 Met H1 . 27215 1 2 . 1 1 3 3 MET C C 13 176.360 0.000 . 1 . . . . . 1 Met C . 27215 1 3 . 1 1 3 3 MET N N 15 120.535 0.032 . 1 . . . . . 1 Met N . 27215 1 4 . 1 1 4 4 SER C C 13 174.158 0.000 . 1 . . . . . 2 Ser C . 27215 1 5 . 1 1 4 4 SER CA C 13 58.609 0.000 . 1 . . . . . 2 Ser CA . 27215 1 6 . 1 1 4 4 SER CB C 13 63.697 0.000 . 1 . . . . . 2 Ser CB . 27215 1 7 . 1 1 4 4 SER H H 1 8.366 0.005 . 1 . . . . . 2 Ser H . 27215 1 8 . 1 1 4 4 SER N N 15 117.007 0.034 . 1 . . . . . 2 Ser N . 27215 1 9 . 1 1 5 5 ASP C C 13 175.816 0.016 . 1 . . . . . 3 Asp C . 27215 1 10 . 1 1 5 5 ASP CA C 13 54.512 0.009 . 1 . . . . . 3 Asp CA . 27215 1 11 . 1 1 5 5 ASP CB C 13 41.097 0.077 . 1 . . . . . 3 Asp CB . 27215 1 12 . 1 1 5 5 ASP H H 1 8.440 0.005 . 1 . . . . . 3 Asp H . 27215 1 13 . 1 1 5 5 ASP N N 15 122.869 0.034 . 1 . . . . . 3 Asp N . 27215 1 14 . 1 1 6 6 ALA C C 13 177.285 0.014 . 1 . . . . . 4 Ala C . 27215 1 15 . 1 1 6 6 ALA CA C 13 52.645 0.073 . 1 . . . . . 4 Ala CA . 27215 1 16 . 1 1 6 6 ALA CB C 13 19.278 0.017 . 1 . . . . . 4 Ala CB . 27215 1 17 . 1 1 6 6 ALA H H 1 8.189 0.005 . 1 . . . . . 4 Ala H . 27215 1 18 . 1 1 6 6 ALA HA H 1 4.270 0.000 . 1 . . . . . 4 Ala HA . 27215 1 19 . 1 1 6 6 ALA N N 15 124.154 0.023 . 1 . . . . . 4 Ala N . 27215 1 20 . 1 1 7 7 ALA C C 13 177.608 0.009 . 1 . . . . . 5 Ala C . 27215 1 21 . 1 1 7 7 ALA CA C 13 52.646 0.000 . 1 . . . . . 5 Ala CA . 27215 1 22 . 1 1 7 7 ALA CB C 13 19.218 0.042 . 1 . . . . . 5 Ala CB . 27215 1 23 . 1 1 7 7 ALA H H 1 8.317 0.004 . 1 . . . . . 5 Ala H . 27215 1 24 . 1 1 7 7 ALA HA H 1 4.285 0.000 . 1 . . . . . 5 Ala HA . 27215 1 25 . 1 1 7 7 ALA N N 15 123.527 0.021 . 1 . . . . . 5 Ala N . 27215 1 26 . 1 1 8 8 VAL C C 13 175.646 0.000 . 1 . . . . . 6 Val C . 27215 1 27 . 1 1 8 8 VAL CA C 13 62.305 0.020 . 1 . . . . . 6 Val CA . 27215 1 28 . 1 1 8 8 VAL CB C 13 33.165 0.000 . 1 . . . . . 6 Val CB . 27215 1 29 . 1 1 8 8 VAL H H 1 8.129 0.005 . 1 . . . . . 6 Val H . 27215 1 30 . 1 1 8 8 VAL HA H 1 4.077 0.000 . 1 . . . . . 6 Val HA . 27215 1 31 . 1 1 8 8 VAL N N 15 119.510 0.032 . 1 . . . . . 6 Val N . 27215 1 32 . 1 1 9 9 ASP C C 13 176.558 0.014 . 1 . . . . . 7 Asp C . 27215 1 33 . 1 1 9 9 ASP CA C 13 54.185 0.026 . 1 . . . . . 7 Asp CA . 27215 1 34 . 1 1 9 9 ASP CB C 13 41.264 0.046 . 1 . . . . . 7 Asp CB . 27215 1 35 . 1 1 9 9 ASP H H 1 8.546 0.005 . 1 . . . . . 7 Asp H . 27215 1 36 . 1 1 9 9 ASP HA H 1 4.712 0.000 . 1 . . . . . 7 Asp HA . 27215 1 37 . 1 1 9 9 ASP N N 15 124.507 0.055 . 1 . . . . . 7 Asp N . 27215 1 38 . 1 1 10 10 THR C C 13 174.983 0.004 . 1 . . . . . 8 Thr C . 27215 1 39 . 1 1 10 10 THR CA C 13 62.119 0.039 . 1 . . . . . 8 Thr CA . 27215 1 40 . 1 1 10 10 THR CB C 13 69.435 0.036 . 1 . . . . . 8 Thr CB . 27215 1 41 . 1 1 10 10 THR H H 1 8.371 0.008 . 1 . . . . . 8 Thr H . 27215 1 42 . 1 1 10 10 THR HA H 1 4.384 0.000 . 1 . . . . . 8 Thr HA . 27215 1 43 . 1 1 10 10 THR N N 15 115.750 0.051 . 1 . . . . . 8 Thr N . 27215 1 44 . 1 1 11 11 SER C C 13 174.751 0.009 . 1 . . . . . 9 Ser C . 27215 1 45 . 1 1 11 11 SER CA C 13 59.452 0.000 . 1 . . . . . 9 Ser CA . 27215 1 46 . 1 1 11 11 SER CB C 13 63.872 0.000 . 1 . . . . . 9 Ser CB . 27215 1 47 . 1 1 11 11 SER H H 1 8.514 0.005 . 1 . . . . . 9 Ser H . 27215 1 48 . 1 1 11 11 SER N N 15 118.596 0.047 . 1 . . . . . 9 Ser N . 27215 1 49 . 1 1 12 12 SER CA C 13 58.756 0.000 . 1 . . . . . 10 Ser CA . 27215 1 50 . 1 1 12 12 SER CB C 13 63.945 0.000 . 1 . . . . . 10 Ser CB . 27215 1 51 . 1 1 12 12 SER H H 1 8.377 0.005 . 1 . . . . . 10 Ser H . 27215 1 52 . 1 1 12 12 SER N N 15 117.856 0.050 . 1 . . . . . 10 Ser N . 27215 1 53 . 1 1 13 13 GLU C C 13 176.313 0.015 . 1 . . . . . 11 Glu C . 27215 1 54 . 1 1 13 13 GLU CA C 13 56.908 0.002 . 1 . . . . . 11 Glu CA . 27215 1 55 . 1 1 13 13 GLU CB C 13 30.249 0.098 . 1 . . . . . 11 Glu CB . 27215 1 56 . 1 1 13 13 GLU H H 1 8.383 0.005 . 1 . . . . . 11 Glu H . 27215 1 57 . 1 1 13 13 GLU HA H 1 4.264 0.000 . 1 . . . . . 11 Glu HA . 27215 1 58 . 1 1 13 13 GLU N N 15 122.834 0.035 . 1 . . . . . 11 Glu N . 27215 1 59 . 1 1 14 14 ILE C C 13 176.489 0.029 . 1 . . . . . 12 Ile C . 27215 1 60 . 1 1 14 14 ILE CA C 13 61.445 0.094 . 1 . . . . . 12 Ile CA . 27215 1 61 . 1 1 14 14 ILE CB C 13 38.553 0.051 . 1 . . . . . 12 Ile CB . 27215 1 62 . 1 1 14 14 ILE H H 1 8.282 0.005 . 1 . . . . . 12 Ile H . 27215 1 63 . 1 1 14 14 ILE HA H 1 4.196 0.000 . 1 . . . . . 12 Ile HA . 27215 1 64 . 1 1 14 14 ILE N N 15 122.330 0.035 . 1 . . . . . 12 Ile N . 27215 1 65 . 1 1 15 15 THR C C 13 174.662 0.015 . 1 . . . . . 13 Thr C . 27215 1 66 . 1 1 15 15 THR CA C 13 62.042 0.000 . 1 . . . . . 13 Thr CA . 27215 1 67 . 1 1 15 15 THR CB C 13 70.043 0.000 . 1 . . . . . 13 Thr CB . 27215 1 68 . 1 1 15 15 THR H H 1 8.376 0.006 . 1 . . . . . 13 Thr H . 27215 1 69 . 1 1 15 15 THR N N 15 118.600 0.036 . 1 . . . . . 13 Thr N . 27215 1 70 . 1 1 16 16 THR C C 13 174.470 0.000 . 1 . . . . . 14 Thr C . 27215 1 71 . 1 1 16 16 THR CA C 13 62.307 0.000 . 1 . . . . . 14 Thr CA . 27215 1 72 . 1 1 16 16 THR CB C 13 69.755 0.099 . 1 . . . . . 14 Thr CB . 27215 1 73 . 1 1 16 16 THR H H 1 8.231 0.005 . 1 . . . . . 14 Thr H . 27215 1 74 . 1 1 16 16 THR N N 15 116.785 0.034 . 1 . . . . . 14 Thr N . 27215 1 75 . 1 1 17 17 LYS C C 13 175.997 0.041 . 1 . . . . . 15 Lys C . 27215 1 76 . 1 1 17 17 LYS CA C 13 57.008 0.000 . 1 . . . . . 15 Lys CA . 27215 1 77 . 1 1 17 17 LYS CB C 13 33.121 0.018 . 1 . . . . . 15 Lys CB . 27215 1 78 . 1 1 17 17 LYS H H 1 8.351 0.005 . 1 . . . . . 15 Lys H . 27215 1 79 . 1 1 17 17 LYS N N 15 123.752 0.046 . 1 . . . . . 15 Lys N . 27215 1 80 . 1 1 18 18 ASP C C 13 176.134 0.000 . 1 . . . . . 16 Asp C . 27215 1 81 . 1 1 18 18 ASP CA C 13 54.596 0.000 . 1 . . . . . 16 Asp CA . 27215 1 82 . 1 1 18 18 ASP CB C 13 41.124 0.000 . 1 . . . . . 16 Asp CB . 27215 1 83 . 1 1 18 18 ASP H H 1 8.396 0.007 . 1 . . . . . 16 Asp H . 27215 1 84 . 1 1 18 18 ASP N N 15 121.413 0.040 . 1 . . . . . 16 Asp N . 27215 1 85 . 1 1 19 19 LEU C C 13 177.472 0.014 . 1 . . . . . 17 Leu C . 27215 1 86 . 1 1 19 19 LEU CA C 13 55.529 0.091 . 1 . . . . . 17 Leu CA . 27215 1 87 . 1 1 19 19 LEU CB C 13 42.243 0.026 . 1 . . . . . 17 Leu CB . 27215 1 88 . 1 1 19 19 LEU H H 1 8.252 0.005 . 1 . . . . . 17 Leu H . 27215 1 89 . 1 1 19 19 LEU HA H 1 4.245 0.000 . 1 . . . . . 17 Leu HA . 27215 1 90 . 1 1 19 19 LEU N N 15 123.160 0.042 . 1 . . . . . 17 Leu N . 27215 1 91 . 1 1 20 20 LYS C C 13 176.515 0.014 . 1 . . . . . 18 Lys C . 27215 1 92 . 1 1 20 20 LYS CA C 13 56.624 0.000 . 1 . . . . . 18 Lys CA . 27215 1 93 . 1 1 20 20 LYS CB C 13 32.778 0.032 . 1 . . . . . 18 Lys CB . 27215 1 94 . 1 1 20 20 LYS H H 1 8.345 0.003 . 1 . . . . . 18 Lys H . 27215 1 95 . 1 1 20 20 LYS HA H 1 4.262 0.000 . 1 . . . . . 18 Lys HA . 27215 1 96 . 1 1 20 20 LYS N N 15 121.703 0.037 . 1 . . . . . 18 Lys N . 27215 1 97 . 1 1 21 21 GLU C C 13 176.152 0.003 . 1 . . . . . 19 Glu C . 27215 1 98 . 1 1 21 21 GLU CA C 13 56.754 0.042 . 1 . . . . . 19 Glu CA . 27215 1 99 . 1 1 21 21 GLU CB C 13 30.438 0.027 . 1 . . . . . 19 Glu CB . 27215 1 100 . 1 1 21 21 GLU H H 1 8.356 0.005 . 1 . . . . . 19 Glu H . 27215 1 101 . 1 1 21 21 GLU N N 15 121.753 0.039 . 1 . . . . . 19 Glu N . 27215 1 102 . 1 1 22 22 LYS C C 13 176.143 0.034 . 1 . . . . . 20 Lys C . 27215 1 103 . 1 1 22 22 LYS CA C 13 56.436 0.098 . 1 . . . . . 20 Lys CA . 27215 1 104 . 1 1 22 22 LYS CB C 13 33.057 0.069 . 1 . . . . . 20 Lys CB . 27215 1 105 . 1 1 22 22 LYS H H 1 8.416 0.006 . 1 . . . . . 20 Lys H . 27215 1 106 . 1 1 22 22 LYS HA H 1 4.305 0.000 . 1 . . . . . 20 Lys HA . 27215 1 107 . 1 1 22 22 LYS N N 15 123.403 0.036 . 1 . . . . . 20 Lys N . 27215 1 108 . 1 1 23 23 LYS CA C 13 56.389 0.000 . 1 . . . . . 21 Lys CA . 27215 1 109 . 1 1 23 23 LYS CB C 13 33.301 0.000 . 1 . . . . . 21 Lys CB . 27215 1 110 . 1 1 23 23 LYS H H 1 8.448 0.005 . 1 . . . . . 21 Lys H . 27215 1 111 . 1 1 23 23 LYS N N 15 123.945 0.029 . 1 . . . . . 21 Lys N . 27215 1 112 . 1 1 24 24 GLU C C 13 176.042 0.022 . 1 . . . . . 22 Glu C . 27215 1 113 . 1 1 24 24 GLU CA C 13 56.650 0.024 . 1 . . . . . 22 Glu CA . 27215 1 114 . 1 1 24 24 GLU CB C 13 30.363 0.000 . 1 . . . . . 22 Glu CB . 27215 1 115 . 1 1 24 24 GLU H H 1 8.577 0.007 . 1 . . . . . 22 Glu H . 27215 1 116 . 1 1 24 24 GLU N N 15 123.110 0.068 . 1 . . . . . 22 Glu N . 27215 1 117 . 1 1 25 25 VAL C C 13 175.856 0.012 . 1 . . . . . 23 Val C . 27215 1 118 . 1 1 25 25 VAL CA C 13 62.551 0.000 . 1 . . . . . 23 Val CA . 27215 1 119 . 1 1 25 25 VAL CB C 13 32.991 0.000 . 1 . . . . . 23 Val CB . 27215 1 120 . 1 1 25 25 VAL H H 1 8.362 0.006 . 1 . . . . . 23 Val H . 27215 1 121 . 1 1 25 25 VAL HA H 1 4.080 0.000 . 1 . . . . . 23 Val HA . 27215 1 122 . 1 1 25 25 VAL N N 15 122.784 0.036 . 1 . . . . . 23 Val N . 27215 1 123 . 1 1 26 26 VAL C C 13 175.867 0.008 . 1 . . . . . 24 Val C . 27215 1 124 . 1 1 26 26 VAL CA C 13 62.340 0.050 . 1 . . . . . 24 Val CA . 27215 1 125 . 1 1 26 26 VAL CB C 13 32.906 0.003 . 1 . . . . . 24 Val CB . 27215 1 126 . 1 1 26 26 VAL H H 1 8.399 0.005 . 1 . . . . . 24 Val H . 27215 1 127 . 1 1 26 26 VAL HA H 1 4.088 0.000 . 1 . . . . . 24 Val HA . 27215 1 128 . 1 1 26 26 VAL N N 15 125.697 0.039 . 1 . . . . . 24 Val N . 27215 1 129 . 1 1 27 27 GLU C C 13 176.178 0.010 . 1 . . . . . 25 Glu C . 27215 1 130 . 1 1 27 27 GLU CA C 13 56.650 0.000 . 1 . . . . . 25 Glu CA . 27215 1 131 . 1 1 27 27 GLU CB C 13 30.509 0.000 . 1 . . . . . 25 Glu CB . 27215 1 132 . 1 1 27 27 GLU H H 1 8.633 0.004 . 1 . . . . . 25 Glu H . 27215 1 133 . 1 1 27 27 GLU HA H 1 4.276 0.000 . 1 . . . . . 25 Glu HA . 27215 1 134 . 1 1 27 27 GLU N N 15 125.800 0.031 . 1 . . . . . 25 Glu N . 27215 1 135 . 1 1 28 28 GLU C C 13 176.939 0.000 . 1 . . . . . 26 Glu C . 27215 1 136 . 1 1 28 28 GLU CA C 13 56.669 0.000 . 1 . . . . . 26 Glu CA . 27215 1 137 . 1 1 28 28 GLU CB C 13 30.484 0.000 . 1 . . . . . 26 Glu CB . 27215 1 138 . 1 1 28 28 GLU H H 1 8.574 0.006 . 1 . . . . . 26 Glu H . 27215 1 139 . 1 1 28 28 GLU HA H 1 4.241 0.000 . 1 . . . . . 26 Glu HA . 27215 1 140 . 1 1 28 28 GLU N N 15 123.052 0.064 . 1 . . . . . 26 Glu N . 27215 1 141 . 1 1 29 29 ALA C C 13 177.747 0.023 . 1 . . . . . 27 Ala C . 27215 1 142 . 1 1 29 29 ALA CA C 13 52.707 0.000 . 1 . . . . . 27 Ala CA . 27215 1 143 . 1 1 29 29 ALA CB C 13 19.330 0.045 . 1 . . . . . 27 Ala CB . 27215 1 144 . 1 1 29 29 ALA H H 1 8.477 0.007 . 1 . . . . . 27 Ala H . 27215 1 145 . 1 1 29 29 ALA N N 15 125.518 0.035 . 1 . . . . . 27 Ala N . 27215 1 146 . 1 1 30 30 GLU C C 13 176.373 0.006 . 1 . . . . . 28 Glu C . 27215 1 147 . 1 1 30 30 GLU CA C 13 56.659 0.000 . 1 . . . . . 28 Glu CA . 27215 1 148 . 1 1 30 30 GLU CB C 13 30.530 0.000 . 1 . . . . . 28 Glu CB . 27215 1 149 . 1 1 30 30 GLU H H 1 8.532 0.006 . 1 . . . . . 28 Glu H . 27215 1 150 . 1 1 30 30 GLU N N 15 120.466 0.065 . 1 . . . . . 28 Glu N . 27215 1 151 . 1 1 31 31 ASN C C 13 175.742 0.004 . 1 . . . . . 29 Asn C . 27215 1 152 . 1 1 31 31 ASN CA C 13 53.647 0.055 . 1 . . . . . 29 Asn CA . 27215 1 153 . 1 1 31 31 ASN CB C 13 39.101 0.024 . 1 . . . . . 29 Asn CB . 27215 1 154 . 1 1 31 31 ASN H H 1 8.526 0.006 . 1 . . . . . 29 Asn H . 27215 1 155 . 1 1 31 31 ASN N N 15 119.677 0.041 . 1 . . . . . 29 Asn N . 27215 1 156 . 1 1 32 32 GLY C C 13 174.180 0.000 . 1 . . . . . 30 Gly C . 27215 1 157 . 1 1 32 32 GLY CA C 13 45.752 0.046 . 1 . . . . . 30 Gly CA . 27215 1 158 . 1 1 32 32 GLY H H 1 8.516 0.005 . 1 . . . . . 30 Gly H . 27215 1 159 . 1 1 32 32 GLY N N 15 109.556 0.045 . 1 . . . . . 30 Gly N . 27215 1 160 . 1 1 33 33 ARG C C 13 175.994 0.000 . 1 . . . . . 31 Arg C . 27215 1 161 . 1 1 33 33 ARG CA C 13 56.396 0.047 . 1 . . . . . 31 Arg CA . 27215 1 162 . 1 1 33 33 ARG CB C 13 30.963 0.040 . 1 . . . . . 31 Arg CB . 27215 1 163 . 1 1 33 33 ARG H H 1 8.190 0.005 . 1 . . . . . 31 Arg H . 27215 1 164 . 1 1 33 33 ARG HA H 1 4.353 0.000 . 1 . . . . . 31 Arg HA . 27215 1 165 . 1 1 33 33 ARG N N 15 120.419 0.043 . 1 . . . . . 31 Arg N . 27215 1 166 . 1 1 34 34 ASP C C 13 175.287 0.008 . 1 . . . . . 32 Asp C . 27215 1 167 . 1 1 34 34 ASP CA C 13 54.414 0.000 . 1 . . . . . 32 Asp CA . 27215 1 168 . 1 1 34 34 ASP CB C 13 41.147 0.089 . 1 . . . . . 32 Asp CB . 27215 1 169 . 1 1 34 34 ASP H H 1 8.466 0.005 . 1 . . . . . 32 Asp H . 27215 1 170 . 1 1 34 34 ASP N N 15 121.168 0.027 . 1 . . . . . 32 Asp N . 27215 1 171 . 1 1 35 35 ALA C C 13 175.173 0.000 . 1 . . . . . 33 Ala C . 27215 1 172 . 1 1 35 35 ALA CA C 13 50.770 0.000 . 1 . . . . . 33 Ala CA . 27215 1 173 . 1 1 35 35 ALA CB C 13 18.249 0.000 . 1 . . . . . 33 Ala CB . 27215 1 174 . 1 1 35 35 ALA H H 1 8.208 0.006 . 1 . . . . . 33 Ala H . 27215 1 175 . 1 1 35 35 ALA N N 15 125.438 0.033 . 1 . . . . . 33 Ala N . 27215 1 176 . 1 1 36 36 PRO C C 13 176.676 0.000 . 1 . . . . . 34 Pro C . 27215 1 177 . 1 1 36 36 PRO CA C 13 63.114 0.000 . 1 . . . . . 34 Pro CA . 27215 1 178 . 1 1 37 37 ALA C C 13 177.530 0.019 . 1 . . . . . 35 Ala C . 27215 1 179 . 1 1 37 37 ALA CA C 13 52.769 0.000 . 1 . . . . . 35 Ala CA . 27215 1 180 . 1 1 37 37 ALA CB C 13 19.260 0.000 . 1 . . . . . 35 Ala CB . 27215 1 181 . 1 1 37 37 ALA H H 1 8.595 0.008 . 1 . . . . . 35 Ala H . 27215 1 182 . 1 1 37 37 ALA N N 15 124.915 0.030 . 1 . . . . . 35 Ala N . 27215 1 183 . 1 1 38 38 ASN C C 13 175.633 0.002 . 1 . . . . . 36 Asn C . 27215 1 184 . 1 1 38 38 ASN CB C 13 38.894 0.000 . 1 . . . . . 36 Asn CB . 27215 1 185 . 1 1 38 38 ASN H H 1 8.513 0.006 . 1 . . . . . 36 Asn H . 27215 1 186 . 1 1 38 38 ASN N N 15 117.900 0.029 . 1 . . . . . 36 Asn N . 27215 1 187 . 1 1 39 39 GLY C C 13 173.671 0.000 . 1 . . . . . 37 Gly C . 27215 1 188 . 1 1 39 39 GLY CA C 13 45.574 0.000 . 1 . . . . . 37 Gly CA . 27215 1 189 . 1 1 39 39 GLY H H 1 8.420 0.007 . 1 . . . . . 37 Gly H . 27215 1 190 . 1 1 39 39 GLY N N 15 109.438 0.045 . 1 . . . . . 37 Gly N . 27215 1 191 . 1 1 40 40 ASN C C 13 174.975 0.010 . 1 . . . . . 38 Asn C . 27215 1 192 . 1 1 40 40 ASN CA C 13 53.221 0.018 . 1 . . . . . 38 Asn CA . 27215 1 193 . 1 1 40 40 ASN CB C 13 39.133 0.006 . 1 . . . . . 38 Asn CB . 27215 1 194 . 1 1 40 40 ASN H H 1 8.407 0.007 . 1 . . . . . 38 Asn H . 27215 1 195 . 1 1 40 40 ASN N N 15 118.836 0.052 . 1 . . . . . 38 Asn N . 27215 1 196 . 1 1 41 41 ALA C C 13 177.391 0.009 . 1 . . . . . 39 Ala C . 27215 1 197 . 1 1 41 41 ALA CA C 13 52.942 0.100 . 1 . . . . . 39 Ala CA . 27215 1 198 . 1 1 41 41 ALA CB C 13 19.156 0.000 . 1 . . . . . 39 Ala CB . 27215 1 199 . 1 1 41 41 ALA H H 1 8.450 0.010 . 1 . . . . . 39 Ala H . 27215 1 200 . 1 1 41 41 ALA N N 15 124.759 0.038 . 1 . . . . . 39 Ala N . 27215 1 201 . 1 1 42 42 ASN C C 13 175.119 0.006 . 1 . . . . . 40 Asn C . 27215 1 202 . 1 1 42 42 ASN CA C 13 53.422 0.046 . 1 . . . . . 40 Asn CA . 27215 1 203 . 1 1 42 42 ASN CB C 13 38.948 0.070 . 1 . . . . . 40 Asn CB . 27215 1 204 . 1 1 42 42 ASN H H 1 8.504 0.006 . 1 . . . . . 40 Asn H . 27215 1 205 . 1 1 42 42 ASN N N 15 117.677 0.029 . 1 . . . . . 40 Asn N . 27215 1 206 . 1 1 43 43 GLU CA C 13 56.729 0.000 . 1 . . . . . 41 Glu CA . 27215 1 207 . 1 1 43 43 GLU CB C 13 30.271 0.000 . 1 . . . . . 41 Glu CB . 27215 1 208 . 1 1 43 43 GLU H H 1 8.407 0.005 . 1 . . . . . 41 Glu H . 27215 1 209 . 1 1 43 43 GLU N N 15 121.240 0.030 . 1 . . . . . 41 Glu N . 27215 1 210 . 1 1 44 44 GLU C C 13 176.206 0.018 . 1 . . . . . 42 Glu C . 27215 1 211 . 1 1 44 44 GLU CA C 13 56.633 0.000 . 1 . . . . . 42 Glu CA . 27215 1 212 . 1 1 44 44 GLU CB C 13 30.179 0.000 . 1 . . . . . 42 Glu CB . 27215 1 213 . 1 1 44 44 GLU H H 1 8.503 0.006 . 1 . . . . . 42 Glu H . 27215 1 214 . 1 1 44 44 GLU N N 15 121.826 0.031 . 1 . . . . . 42 Glu N . 27215 1 215 . 1 1 45 45 ASN C C 13 175.635 0.004 . 1 . . . . . 43 Asn C . 27215 1 216 . 1 1 45 45 ASN CA C 13 53.469 0.000 . 1 . . . . . 43 Asn CA . 27215 1 217 . 1 1 45 45 ASN CB C 13 39.170 0.072 . 1 . . . . . 43 Asn CB . 27215 1 218 . 1 1 45 45 ASN H H 1 8.570 0.005 . 1 . . . . . 43 Asn H . 27215 1 219 . 1 1 45 45 ASN N N 15 119.827 0.032 . 1 . . . . . 43 Asn N . 27215 1 220 . 1 1 46 46 GLY C C 13 174.011 0.015 . 1 . . . . . 44 Gly C . 27215 1 221 . 1 1 46 46 GLY H H 1 8.419 0.000 . 1 . . . . . 44 Gly H . 27215 1 222 . 1 1 46 46 GLY N N 15 109.591 0.029 . 1 . . . . . 44 Gly N . 27215 1 223 . 1 1 47 47 GLU C C 13 176.369 0.000 . 1 . . . . . 45 Glu C . 27215 1 224 . 1 1 47 47 GLU H H 1 8.408 0.005 . 1 . . . . . 45 Glu H . 27215 1 225 . 1 1 47 47 GLU N N 15 120.642 0.038 . 1 . . . . . 45 Glu N . 27215 1 226 . 1 1 48 48 GLN C C 13 175.834 0.010 . 1 . . . . . 46 Gln C . 27215 1 227 . 1 1 48 48 GLN CA C 13 55.806 0.000 . 1 . . . . . 46 Gln CA . 27215 1 228 . 1 1 48 48 GLN CB C 13 29.804 0.025 . 1 . . . . . 46 Gln CB . 27215 1 229 . 1 1 48 48 GLN H H 1 8.548 0.006 . 1 . . . . . 46 Gln H . 27215 1 230 . 1 1 48 48 GLN HA H 1 4.315 0.000 . 1 . . . . . 46 Gln HA . 27215 1 231 . 1 1 48 48 GLN N N 15 121.647 0.028 . 1 . . . . . 46 Gln N . 27215 1 232 . 1 1 49 49 GLU C C 13 176.085 0.000 . 1 . . . . . 47 Glu C . 27215 1 233 . 1 1 49 49 GLU CA C 13 56.682 0.075 . 1 . . . . . 47 Glu CA . 27215 1 234 . 1 1 49 49 GLU CB C 13 30.420 0.000 . 1 . . . . . 47 Glu CB . 27215 1 235 . 1 1 49 49 GLU H H 1 8.613 0.007 . 1 . . . . . 47 Glu H . 27215 1 236 . 1 1 49 49 GLU N N 15 123.303 0.028 . 1 . . . . . 47 Glu N . 27215 1 237 . 1 1 50 50 ALA C C 13 177.243 0.012 . 1 . . . . . 48 Ala C . 27215 1 238 . 1 1 50 50 ALA CA C 13 52.621 0.017 . 1 . . . . . 48 Ala CA . 27215 1 239 . 1 1 50 50 ALA CB C 13 19.579 0.044 . 1 . . . . . 48 Ala CB . 27215 1 240 . 1 1 50 50 ALA H H 1 8.487 0.007 . 1 . . . . . 48 Ala H . 27215 1 241 . 1 1 50 50 ALA HA H 1 4.327 0.000 . 1 . . . . . 48 Ala HA . 27215 1 242 . 1 1 50 50 ALA N N 15 125.668 0.047 . 1 . . . . . 48 Ala N . 27215 1 243 . 1 1 51 51 ASP C C 13 175.822 0.010 . 1 . . . . . 49 Asp C . 27215 1 244 . 1 1 51 51 ASP CA C 13 54.375 0.040 . 1 . . . . . 49 Asp CA . 27215 1 245 . 1 1 51 51 ASP CB C 13 41.209 0.074 . 1 . . . . . 49 Asp CB . 27215 1 246 . 1 1 51 51 ASP H H 1 8.453 0.005 . 1 . . . . . 49 Asp H . 27215 1 247 . 1 1 51 51 ASP N N 15 120.295 0.039 . 1 . . . . . 49 Asp N . 27215 1 248 . 1 1 52 52 ASN C C 13 174.950 0.000 . 1 . . . . . 50 Asn C . 27215 1 249 . 1 1 52 52 ASN CA C 13 53.323 0.021 . 1 . . . . . 50 Asn CA . 27215 1 250 . 1 1 52 52 ASN CB C 13 39.348 0.094 . 1 . . . . . 50 Asn CB . 27215 1 251 . 1 1 52 52 ASN H H 1 8.437 0.005 . 1 . . . . . 50 Asn H . 27215 1 252 . 1 1 52 52 ASN HA H 1 4.684 0.000 . 1 . . . . . 50 Asn HA . 27215 1 253 . 1 1 52 52 ASN N N 15 119.433 0.034 . 1 . . . . . 50 Asn N . 27215 1 254 . 1 1 53 53 GLU C C 13 176.120 0.000 . 1 . . . . . 51 Glu C . 27215 1 255 . 1 1 53 53 GLU CA C 13 56.547 0.000 . 1 . . . . . 51 Glu CA . 27215 1 256 . 1 1 53 53 GLU CB C 13 30.291 0.000 . 1 . . . . . 51 Glu CB . 27215 1 257 . 1 1 53 53 GLU H H 1 8.507 0.004 . 1 . . . . . 51 Glu H . 27215 1 258 . 1 1 53 53 GLU HA H 1 4.283 0.000 . 1 . . . . . 51 Glu HA . 27215 1 259 . 1 1 53 53 GLU N N 15 121.940 0.032 . 1 . . . . . 51 Glu N . 27215 1 260 . 1 1 54 54 VAL C C 13 175.497 0.004 . 1 . . . . . 52 Val C . 27215 1 261 . 1 1 54 54 VAL CA C 13 61.971 0.021 . 1 . . . . . 52 Val CA . 27215 1 262 . 1 1 54 54 VAL CB C 13 33.318 0.066 . 1 . . . . . 52 Val CB . 27215 1 263 . 1 1 54 54 VAL H H 1 8.271 0.006 . 1 . . . . . 52 Val H . 27215 1 264 . 1 1 54 54 VAL HA H 1 4.113 0.000 . 1 . . . . . 52 Val HA . 27215 1 265 . 1 1 54 54 VAL N N 15 121.478 0.032 . 1 . . . . . 52 Val N . 27215 1 266 . 1 1 55 55 ASP C C 13 175.958 0.008 . 1 . . . . . 53 Asp C . 27215 1 267 . 1 1 55 55 ASP CA C 13 54.325 0.045 . 1 . . . . . 53 Asp CA . 27215 1 268 . 1 1 55 55 ASP CB C 13 41.375 0.010 . 1 . . . . . 53 Asp CB . 27215 1 269 . 1 1 55 55 ASP H H 1 8.549 0.005 . 1 . . . . . 53 Asp H . 27215 1 270 . 1 1 55 55 ASP HA H 1 4.614 0.000 . 1 . . . . . 53 Asp HA . 27215 1 271 . 1 1 55 55 ASP N N 15 125.320 0.039 . 1 . . . . . 53 Asp N . 27215 1 272 . 1 1 56 56 GLU CB C 13 30.604 0.000 . 1 . . . . . 54 Glu CB . 27215 1 273 . 1 1 56 56 GLU H H 1 8.531 0.006 . 1 . . . . . 54 Glu H . 27215 1 274 . 1 1 56 56 GLU HA H 1 4.284 0.000 . 1 . . . . . 54 Glu HA . 27215 1 275 . 1 1 56 56 GLU N N 15 122.426 0.025 . 1 . . . . . 54 Glu N . 27215 1 276 . 1 1 57 57 GLU C C 13 176.266 0.000 . 1 . . . . . 55 Glu C . 27215 1 277 . 1 1 57 57 GLU CA C 13 56.364 0.000 . 1 . . . . . 55 Glu CA . 27215 1 278 . 1 1 57 57 GLU H H 1 8.572 0.008 . 1 . . . . . 55 Glu H . 27215 1 279 . 1 1 57 57 GLU HA H 1 4.281 0.000 . 1 . . . . . 55 Glu HA . 27215 1 280 . 1 1 57 57 GLU N N 15 122.495 0.031 . 1 . . . . . 55 Glu N . 27215 1 281 . 1 1 58 58 GLU CB C 13 30.767 0.000 . 1 . . . . . 56 Glu CB . 27215 1 282 . 1 1 58 58 GLU H H 1 8.542 0.006 . 1 . . . . . 56 Glu H . 27215 1 283 . 1 1 58 58 GLU HA H 1 4.250 0.000 . 1 . . . . . 56 Glu HA . 27215 1 284 . 1 1 58 58 GLU N N 15 122.994 0.029 . 1 . . . . . 56 Glu N . 27215 1 285 . 1 1 59 59 GLU C C 13 176.252 0.000 . 1 . . . . . 57 Glu C . 27215 1 286 . 1 1 59 59 GLU H H 1 8.622 0.006 . 1 . . . . . 57 Glu H . 27215 1 287 . 1 1 59 59 GLU HA H 1 4.283 0.000 . 1 . . . . . 57 Glu HA . 27215 1 288 . 1 1 59 59 GLU N N 15 123.386 0.056 . 1 . . . . . 57 Glu N . 27215 1 289 . 1 1 60 60 GLU C C 13 176.817 0.011 . 1 . . . . . 58 Glu C . 27215 1 290 . 1 1 60 60 GLU CA C 13 56.766 0.082 . 1 . . . . . 58 Glu CA . 27215 1 291 . 1 1 60 60 GLU CB C 13 30.611 0.053 . 1 . . . . . 58 Glu CB . 27215 1 292 . 1 1 60 60 GLU H H 1 8.687 0.006 . 1 . . . . . 58 Glu H . 27215 1 293 . 1 1 60 60 GLU N N 15 123.577 0.033 . 1 . . . . . 58 Glu N . 27215 1 294 . 1 1 61 61 GLY C C 13 174.415 0.007 . 1 . . . . . 59 Gly C . 27215 1 295 . 1 1 61 61 GLY CA C 13 45.439 0.035 . 1 . . . . . 59 Gly CA . 27215 1 296 . 1 1 61 61 GLY H H 1 8.656 0.007 . 1 . . . . . 59 Gly H . 27215 1 297 . 1 1 61 61 GLY HA2 H 1 3.963 0.000 . 1 . . . . . 59 Gly HA2 . 27215 1 298 . 1 1 61 61 GLY N N 15 110.856 0.043 . 1 . . . . . 59 Gly N . 27215 1 299 . 1 1 62 62 GLY C C 13 173.955 0.018 . 1 . . . . . 60 Gly C . 27215 1 300 . 1 1 62 62 GLY CA C 13 45.146 0.000 . 1 . . . . . 60 Gly CA . 27215 1 301 . 1 1 62 62 GLY H H 1 8.435 0.005 . 1 . . . . . 60 Gly H . 27215 1 302 . 1 1 62 62 GLY HA2 H 1 3.985 0.000 . 1 . . . . . 60 Gly HA2 . 27215 1 303 . 1 1 62 62 GLY N N 15 109.139 0.039 . 1 . . . . . 60 Gly N . 27215 1 304 . 1 1 63 63 GLU H H 1 8.540 0.005 . 1 . . . . . 61 Glu H . 27215 1 305 . 1 1 63 63 GLU HA H 1 4.298 0.000 . 1 . . . . . 61 Glu HA . 27215 1 306 . 1 1 63 63 GLU N N 15 120.609 0.033 . 1 . . . . . 61 Glu N . 27215 1 307 . 1 1 64 64 GLU N N 15 122.461 0.000 . 1 . . . . . 62 Glu N . 27215 1 308 . 1 1 69 69 GLU C C 13 176.248 0.000 . 1 . . . . . 67 Glu C . 27215 1 309 . 1 1 69 69 GLU CA C 13 56.325 0.000 . 1 . . . . . 67 Glu CA . 27215 1 310 . 1 1 69 69 GLU CB C 13 30.715 0.046 . 1 . . . . . 67 Glu CB . 27215 1 311 . 1 1 69 69 GLU N N 15 123.670 0.000 . 1 . . . . . 67 Glu N . 27215 1 312 . 1 1 70 70 GLU C C 13 176.824 0.000 . 1 . . . . . 68 Glu C . 27215 1 313 . 1 1 70 70 GLU CA C 13 56.840 0.102 . 1 . . . . . 68 Glu CA . 27215 1 314 . 1 1 70 70 GLU CB C 13 30.583 0.000 . 1 . . . . . 68 Glu CB . 27215 1 315 . 1 1 70 70 GLU H H 1 8.722 0.004 . 1 . . . . . 68 Glu H . 27215 1 316 . 1 1 70 70 GLU HA H 1 4.282 0.000 . 1 . . . . . 68 Glu HA . 27215 1 317 . 1 1 70 70 GLU N N 15 123.708 0.040 . 1 . . . . . 68 Glu N . 27215 1 318 . 1 1 71 71 GLY C C 13 173.630 0.004 . 1 . . . . . 69 Gly C . 27215 1 319 . 1 1 71 71 GLY CA C 13 45.239 0.078 . 1 . . . . . 69 Gly CA . 27215 1 320 . 1 1 71 71 GLY H H 1 8.574 0.006 . 1 . . . . . 69 Gly H . 27215 1 321 . 1 1 71 71 GLY HA2 H 1 4.006 0.000 . 1 . . . . . 69 Gly HA2 . 27215 1 322 . 1 1 71 71 GLY N N 15 110.664 0.055 . 1 . . . . . 69 Gly N . 27215 1 323 . 1 1 72 72 ASP C C 13 176.772 0.021 . 1 . . . . . 70 Asp C . 27215 1 324 . 1 1 72 72 ASP CA C 13 54.420 0.000 . 1 . . . . . 70 Asp CA . 27215 1 325 . 1 1 72 72 ASP CB C 13 41.654 0.000 . 1 . . . . . 70 Asp CB . 27215 1 326 . 1 1 72 72 ASP H H 1 8.462 0.006 . 1 . . . . . 70 Asp H . 27215 1 327 . 1 1 72 72 ASP HA H 1 4.594 0.000 . 1 . . . . . 70 Asp HA . 27215 1 328 . 1 1 72 72 ASP N N 15 120.449 0.042 . 1 . . . . . 70 Asp N . 27215 1 329 . 1 1 73 73 GLY C C 13 173.977 0.000 . 1 . . . . . 71 Gly C . 27215 1 330 . 1 1 73 73 GLY CA C 13 45.432 0.040 . 1 . . . . . 71 Gly CA . 27215 1 331 . 1 1 73 73 GLY H H 1 8.551 0.004 . 1 . . . . . 71 Gly H . 27215 1 332 . 1 1 73 73 GLY HA2 H 1 3.953 0.000 . 1 . . . . . 71 Gly HA2 . 27215 1 333 . 1 1 73 73 GLY N N 15 109.613 0.028 . 1 . . . . . 71 Gly N . 27215 1 334 . 1 1 74 74 GLU C C 13 176.433 0.000 . 1 . . . . . 72 Glu C . 27215 1 335 . 1 1 74 74 GLU CA C 13 56.412 0.000 . 1 . . . . . 72 Glu CA . 27215 1 336 . 1 1 74 74 GLU CB C 13 30.505 0.014 . 1 . . . . . 72 Glu CB . 27215 1 337 . 1 1 74 74 GLU H H 1 8.410 0.006 . 1 . . . . . 72 Glu H . 27215 1 338 . 1 1 74 74 GLU HA H 1 4.306 0.000 . 1 . . . . . 72 Glu HA . 27215 1 339 . 1 1 74 74 GLU N N 15 120.615 0.108 . 1 . . . . . 72 Glu N . 27215 1 340 . 1 1 75 75 GLU C C 13 176.300 0.000 . 1 . . . . . 73 Glu C . 27215 1 341 . 1 1 75 75 GLU CA C 13 56.487 0.056 . 1 . . . . . 73 Glu CA . 27215 1 342 . 1 1 75 75 GLU CB C 13 30.558 0.026 . 1 . . . . . 73 Glu CB . 27215 1 343 . 1 1 75 75 GLU H H 1 8.643 0.004 . 1 . . . . . 73 Glu H . 27215 1 344 . 1 1 75 75 GLU HA H 1 4.274 0.000 . 1 . . . . . 73 Glu HA . 27215 1 345 . 1 1 75 75 GLU N N 15 122.471 0.038 . 1 . . . . . 73 Glu N . 27215 1 346 . 1 1 76 76 GLU C C 13 176.075 0.000 . 1 . . . . . 74 Glu C . 27215 1 347 . 1 1 76 76 GLU CA C 13 56.430 0.000 . 1 . . . . . 74 Glu CA . 27215 1 348 . 1 1 76 76 GLU CB C 13 30.703 0.001 . 1 . . . . . 74 Glu CB . 27215 1 349 . 1 1 76 76 GLU H H 1 8.608 0.007 . 1 . . . . . 74 Glu H . 27215 1 350 . 1 1 76 76 GLU HA H 1 4.296 0.000 . 1 . . . . . 74 Glu HA . 27215 1 351 . 1 1 76 76 GLU N N 15 122.856 0.026 . 1 . . . . . 74 Glu N . 27215 1 352 . 1 1 77 77 ASP C C 13 176.510 0.026 . 1 . . . . . 75 Asp C . 27215 1 353 . 1 1 77 77 ASP CA C 13 54.555 0.041 . 1 . . . . . 75 Asp CA . 27215 1 354 . 1 1 77 77 ASP CB C 13 41.445 0.030 . 1 . . . . . 75 Asp CB . 27215 1 355 . 1 1 77 77 ASP H H 1 8.599 0.005 . 1 . . . . . 75 Asp H . 27215 1 356 . 1 1 77 77 ASP HA H 1 4.583 0.000 . 1 . . . . . 75 Asp HA . 27215 1 357 . 1 1 77 77 ASP N N 15 122.590 0.031 . 1 . . . . . 75 Asp N . 27215 1 358 . 1 1 78 78 GLY C C 13 173.640 0.009 . 1 . . . . . 76 Gly C . 27215 1 359 . 1 1 78 78 GLY CA C 13 45.451 0.000 . 1 . . . . . 76 Gly CA . 27215 1 360 . 1 1 78 78 GLY H H 1 8.469 0.005 . 1 . . . . . 76 Gly H . 27215 1 361 . 1 1 78 78 GLY HA2 H 1 3.962 0.000 . 1 . . . . . 76 Gly HA2 . 27215 1 362 . 1 1 78 78 GLY N N 15 109.711 0.036 . 1 . . . . . 76 Gly N . 27215 1 363 . 1 1 79 79 ASP C C 13 176.194 0.000 . 1 . . . . . 77 Asp C . 27215 1 364 . 1 1 79 79 ASP CA C 13 54.235 0.000 . 1 . . . . . 77 Asp CA . 27215 1 365 . 1 1 79 79 ASP CB C 13 41.513 0.000 . 1 . . . . . 77 Asp CB . 27215 1 366 . 1 1 79 79 ASP H H 1 8.411 0.006 . 1 . . . . . 77 Asp H . 27215 1 367 . 1 1 79 79 ASP HA H 1 4.627 0.000 . 1 . . . . . 77 Asp HA . 27215 1 368 . 1 1 79 79 ASP N N 15 120.741 0.028 . 1 . . . . . 77 Asp N . 27215 1 369 . 1 1 80 80 GLU C C 13 176.265 0.000 . 1 . . . . . 78 Glu C . 27215 1 370 . 1 1 80 80 GLU CA C 13 56.827 0.000 . 1 . . . . . 78 Glu CA . 27215 1 371 . 1 1 80 80 GLU CB C 13 30.588 0.060 . 1 . . . . . 78 Glu CB . 27215 1 372 . 1 1 80 80 GLU H H 1 8.578 0.006 . 1 . . . . . 78 Glu H . 27215 1 373 . 1 1 80 80 GLU HA H 1 4.256 0.000 . 1 . . . . . 78 Glu HA . 27215 1 374 . 1 1 80 80 GLU N N 15 121.553 0.026 . 1 . . . . . 78 Glu N . 27215 1 375 . 1 1 81 81 ASP C C 13 176.263 0.000 . 1 . . . . . 79 Asp C . 27215 1 376 . 1 1 81 81 ASP H H 1 8.531 0.006 . 1 . . . . . 79 Asp H . 27215 1 377 . 1 1 81 81 ASP HA H 1 4.577 0.000 . 1 . . . . . 79 Asp HA . 27215 1 378 . 1 1 81 81 ASP N N 15 122.115 0.053 . 1 . . . . . 79 Asp N . 27215 1 379 . 1 1 82 82 GLU C C 13 176.575 0.000 . 1 . . . . . 80 Glu C . 27215 1 380 . 1 1 82 82 GLU H H 1 8.509 0.006 . 1 . . . . . 80 Glu H . 27215 1 381 . 1 1 82 82 GLU HA H 1 4.238 0.000 . 1 . . . . . 80 Glu HA . 27215 1 382 . 1 1 82 82 GLU N N 15 122.360 0.035 . 1 . . . . . 80 Glu N . 27215 1 383 . 1 1 83 83 GLU C C 13 176.379 0.013 . 1 . . . . . 81 Glu C . 27215 1 384 . 1 1 83 83 GLU CA C 13 56.679 0.000 . 1 . . . . . 81 Glu CA . 27215 1 385 . 1 1 83 83 GLU CB C 13 30.157 0.000 . 1 . . . . . 81 Glu CB . 27215 1 386 . 1 1 83 83 GLU H H 1 8.552 0.006 . 1 . . . . . 81 Glu H . 27215 1 387 . 1 1 83 83 GLU HA H 1 4.215 0.000 . 1 . . . . . 81 Glu HA . 27215 1 388 . 1 1 83 83 GLU N N 15 122.148 0.026 . 1 . . . . . 81 Glu N . 27215 1 389 . 1 1 84 84 ALA C C 13 178.028 0.011 . 1 . . . . . 82 Ala C . 27215 1 390 . 1 1 84 84 ALA CA C 13 52.967 0.032 . 1 . . . . . 82 Ala CA . 27215 1 391 . 1 1 84 84 ALA CB C 13 19.260 0.000 . 1 . . . . . 82 Ala CB . 27215 1 392 . 1 1 84 84 ALA H H 1 8.321 0.004 . 1 . . . . . 82 Ala H . 27215 1 393 . 1 1 84 84 ALA HA H 1 4.306 0.000 . 1 . . . . . 82 Ala HA . 27215 1 394 . 1 1 84 84 ALA N N 15 125.453 0.024 . 1 . . . . . 82 Ala N . 27215 1 395 . 1 1 85 85 GLU C C 13 176.716 0.015 . 1 . . . . . 83 Glu C . 27215 1 396 . 1 1 85 85 GLU CA C 13 57.069 0.000 . 1 . . . . . 83 Glu CA . 27215 1 397 . 1 1 85 85 GLU CB C 13 30.110 0.000 . 1 . . . . . 83 Glu CB . 27215 1 398 . 1 1 85 85 GLU H H 1 8.518 0.005 . 1 . . . . . 83 Glu H . 27215 1 399 . 1 1 85 85 GLU HA H 1 4.241 0.000 . 1 . . . . . 83 Glu HA . 27215 1 400 . 1 1 85 85 GLU N N 15 120.272 0.052 . 1 . . . . . 83 Glu N . 27215 1 401 . 1 1 86 86 SER C C 13 174.659 0.019 . 1 . . . . . 84 Ser C . 27215 1 402 . 1 1 86 86 SER CA C 13 58.687 0.000 . 1 . . . . . 84 Ser CA . 27215 1 403 . 1 1 86 86 SER CB C 13 63.893 0.000 . 1 . . . . . 84 Ser CB . 27215 1 404 . 1 1 86 86 SER H H 1 8.378 0.009 . 1 . . . . . 84 Ser H . 27215 1 405 . 1 1 86 86 SER N N 15 116.752 0.047 . 1 . . . . . 84 Ser N . 27215 1 406 . 1 1 87 87 ALA C C 13 178.198 0.015 . 1 . . . . . 85 Ala C . 27215 1 407 . 1 1 87 87 ALA CA C 13 53.148 0.025 . 1 . . . . . 85 Ala CA . 27215 1 408 . 1 1 87 87 ALA CB C 13 19.182 0.000 . 1 . . . . . 85 Ala CB . 27215 1 409 . 1 1 87 87 ALA H H 1 8.492 0.006 . 1 . . . . . 85 Ala H . 27215 1 410 . 1 1 87 87 ALA N N 15 126.366 0.047 . 1 . . . . . 85 Ala N . 27215 1 411 . 1 1 88 88 THR C C 13 175.271 0.016 . 1 . . . . . 86 Thr C . 27215 1 412 . 1 1 88 88 THR CA C 13 62.593 0.000 . 1 . . . . . 86 Thr CA . 27215 1 413 . 1 1 88 88 THR CB C 13 69.830 0.040 . 1 . . . . . 86 Thr CB . 27215 1 414 . 1 1 88 88 THR H H 1 8.161 0.004 . 1 . . . . . 86 Thr H . 27215 1 415 . 1 1 88 88 THR HA H 1 4.287 0.000 . 1 . . . . . 86 Thr HA . 27215 1 416 . 1 1 88 88 THR N N 15 112.227 0.034 . 1 . . . . . 86 Thr N . 27215 1 417 . 1 1 89 89 GLY C C 13 173.852 0.000 . 1 . . . . . 87 Gly C . 27215 1 418 . 1 1 89 89 GLY CA C 13 45.483 0.024 . 1 . . . . . 87 Gly CA . 27215 1 419 . 1 1 89 89 GLY H H 1 8.374 0.006 . 1 . . . . . 87 Gly H . 27215 1 420 . 1 1 89 89 GLY HA2 H 1 3.988 0.000 . 1 . . . . . 87 Gly HA2 . 27215 1 421 . 1 1 89 89 GLY N N 15 111.221 0.045 . 1 . . . . . 87 Gly N . 27215 1 422 . 1 1 90 90 LYS C C 13 176.472 0.017 . 1 . . . . . 88 Lys C . 27215 1 423 . 1 1 90 90 LYS CA C 13 56.434 0.025 . 1 . . . . . 88 Lys CA . 27215 1 424 . 1 1 90 90 LYS CB C 13 33.248 0.060 . 1 . . . . . 88 Lys CB . 27215 1 425 . 1 1 90 90 LYS H H 1 8.184 0.005 . 1 . . . . . 88 Lys H . 27215 1 426 . 1 1 90 90 LYS N N 15 121.262 0.044 . 1 . . . . . 88 Lys N . 27215 1 427 . 1 1 91 91 ARG C C 13 175.927 0.011 . 1 . . . . . 89 Arg C . 27215 1 428 . 1 1 91 91 ARG CA C 13 56.056 0.052 . 1 . . . . . 89 Arg CA . 27215 1 429 . 1 1 91 91 ARG CB C 13 31.025 0.003 . 1 . . . . . 89 Arg CB . 27215 1 430 . 1 1 91 91 ARG H H 1 8.513 0.005 . 1 . . . . . 89 Arg H . 27215 1 431 . 1 1 91 91 ARG HA H 1 4.311 0.000 . 1 . . . . . 89 Arg HA . 27215 1 432 . 1 1 91 91 ARG N N 15 123.509 0.034 . 1 . . . . . 89 Arg N . 27215 1 433 . 1 1 92 92 ALA C C 13 177.430 0.021 . 1 . . . . . 90 Ala C . 27215 1 434 . 1 1 92 92 ALA CA C 13 52.643 0.000 . 1 . . . . . 90 Ala CA . 27215 1 435 . 1 1 92 92 ALA CB C 13 19.242 0.018 . 1 . . . . . 90 Ala CB . 27215 1 436 . 1 1 92 92 ALA H H 1 8.550 0.005 . 1 . . . . . 90 Ala H . 27215 1 437 . 1 1 92 92 ALA HA H 1 4.267 0.000 . 1 . . . . . 90 Ala HA . 27215 1 438 . 1 1 92 92 ALA N N 15 126.479 0.050 . 1 . . . . . 90 Ala N . 27215 1 439 . 1 1 93 93 ALA C C 13 177.901 0.016 . 1 . . . . . 91 Ala C . 27215 1 440 . 1 1 93 93 ALA CA C 13 52.817 0.048 . 1 . . . . . 91 Ala CA . 27215 1 441 . 1 1 93 93 ALA CB C 13 19.318 0.000 . 1 . . . . . 91 Ala CB . 27215 1 442 . 1 1 93 93 ALA H H 1 8.442 0.005 . 1 . . . . . 91 Ala H . 27215 1 443 . 1 1 93 93 ALA HA H 1 4.286 0.000 . 1 . . . . . 91 Ala HA . 27215 1 444 . 1 1 93 93 ALA N N 15 123.774 0.033 . 1 . . . . . 91 Ala N . 27215 1 445 . 1 1 94 94 GLU C C 13 176.207 0.013 . 1 . . . . . 92 Glu C . 27215 1 446 . 1 1 94 94 GLU CA C 13 56.881 0.098 . 1 . . . . . 92 Glu CA . 27215 1 447 . 1 1 94 94 GLU CB C 13 30.153 0.079 . 1 . . . . . 92 Glu CB . 27215 1 448 . 1 1 94 94 GLU H H 1 8.520 0.004 . 1 . . . . . 92 Glu H . 27215 1 449 . 1 1 94 94 GLU HA H 1 4.246 0.000 . 1 . . . . . 92 Glu HA . 27215 1 450 . 1 1 94 94 GLU N N 15 119.480 0.045 . 1 . . . . . 92 Glu N . 27215 1 451 . 1 1 95 95 ASP C C 13 175.800 0.010 . 1 . . . . . 93 Asp C . 27215 1 452 . 1 1 95 95 ASP CA C 13 54.558 0.012 . 1 . . . . . 93 Asp CA . 27215 1 453 . 1 1 95 95 ASP CB C 13 41.306 0.036 . 1 . . . . . 93 Asp CB . 27215 1 454 . 1 1 95 95 ASP H H 1 8.306 0.004 . 1 . . . . . 93 Asp H . 27215 1 455 . 1 1 95 95 ASP HA H 1 4.573 0.000 . 1 . . . . . 93 Asp HA . 27215 1 456 . 1 1 95 95 ASP N N 15 120.599 0.029 . 1 . . . . . 93 Asp N . 27215 1 457 . 1 1 96 96 ASP C C 13 176.152 0.025 . 1 . . . . . 94 Asp C . 27215 1 458 . 1 1 96 96 ASP H H 1 8.280 0.006 . 1 . . . . . 94 Asp H . 27215 1 459 . 1 1 96 96 ASP HA H 1 4.579 0.000 . 1 . . . . . 94 Asp HA . 27215 1 460 . 1 1 96 96 ASP N N 15 120.738 0.039 . 1 . . . . . 94 Asp N . 27215 1 461 . 1 1 97 97 GLU C C 13 176.107 0.000 . 1 . . . . . 95 Glu C . 27215 1 462 . 1 1 97 97 GLU CA C 13 56.617 0.000 . 1 . . . . . 95 Glu CA . 27215 1 463 . 1 1 97 97 GLU CB C 13 30.477 0.000 . 1 . . . . . 95 Glu CB . 27215 1 464 . 1 1 97 97 GLU H H 1 8.394 0.005 . 1 . . . . . 95 Glu H . 27215 1 465 . 1 1 97 97 GLU N N 15 121.269 0.040 . 1 . . . . . 95 Glu N . 27215 1 466 . 1 1 98 98 ASP CA C 13 54.416 0.011 . 1 . . . . . 96 Asp CA . 27215 1 467 . 1 1 98 98 ASP CB C 13 41.395 0.001 . 1 . . . . . 96 Asp CB . 27215 1 468 . 1 1 98 98 ASP H H 1 8.475 0.007 . 1 . . . . . 96 Asp H . 27215 1 469 . 1 1 98 98 ASP HA H 1 4.581 0.000 . 1 . . . . . 96 Asp HA . 27215 1 470 . 1 1 98 98 ASP N N 15 121.848 0.039 . 1 . . . . . 96 Asp N . 27215 1 471 . 1 1 99 99 ASP C C 13 175.918 0.000 . 1 . . . . . 97 Asp C . 27215 1 472 . 1 1 99 99 ASP CA C 13 54.548 0.010 . 1 . . . . . 97 Asp CA . 27215 1 473 . 1 1 99 99 ASP CB C 13 41.398 0.000 . 1 . . . . . 97 Asp CB . 27215 1 474 . 1 1 99 99 ASP H H 1 8.393 0.005 . 1 . . . . . 97 Asp H . 27215 1 475 . 1 1 99 99 ASP HA H 1 4.559 0.000 . 1 . . . . . 97 Asp HA . 27215 1 476 . 1 1 99 99 ASP N N 15 121.448 0.056 . 1 . . . . . 97 Asp N . 27215 1 477 . 1 1 100 100 ASP C C 13 176.394 0.000 . 1 . . . . . 98 Asp C . 27215 1 478 . 1 1 100 100 ASP CA C 13 54.322 0.000 . 1 . . . . . 98 Asp CA . 27215 1 479 . 1 1 100 100 ASP CB C 13 41.167 0.000 . 1 . . . . . 98 Asp CB . 27215 1 480 . 1 1 100 100 ASP H H 1 8.423 0.004 . 1 . . . . . 98 Asp H . 27215 1 481 . 1 1 100 100 ASP HA H 1 4.606 0.000 . 1 . . . . . 98 Asp HA . 27215 1 482 . 1 1 100 100 ASP N N 15 121.021 0.030 . 1 . . . . . 98 Asp N . 27215 1 483 . 1 1 101 101 VAL C C 13 176.232 0.006 . 1 . . . . . 99 Val C . 27215 1 484 . 1 1 101 101 VAL CA C 13 63.147 0.036 . 1 . . . . . 99 Val CA . 27215 1 485 . 1 1 101 101 VAL CB C 13 32.613 0.000 . 1 . . . . . 99 Val CB . 27215 1 486 . 1 1 101 101 VAL H H 1 8.074 0.006 . 1 . . . . . 99 Val H . 27215 1 487 . 1 1 101 101 VAL HA H 1 4.019 0.000 . 1 . . . . . 99 Val HA . 27215 1 488 . 1 1 101 101 VAL N N 15 120.168 0.029 . 1 . . . . . 99 Val N . 27215 1 489 . 1 1 102 102 ASP C C 13 176.827 0.002 . 1 . . . . . 100 Asp C . 27215 1 490 . 1 1 102 102 ASP CA C 13 55.002 0.036 . 1 . . . . . 100 Asp CA . 27215 1 491 . 1 1 102 102 ASP CB C 13 41.150 0.060 . 1 . . . . . 100 Asp CB . 27215 1 492 . 1 1 102 102 ASP H H 1 8.506 0.006 . 1 . . . . . 100 Asp H . 27215 1 493 . 1 1 102 102 ASP HA H 1 4.666 0.000 . 1 . . . . . 100 Asp HA . 27215 1 494 . 1 1 102 102 ASP N N 15 122.881 0.051 . 1 . . . . . 100 Asp N . 27215 1 495 . 1 1 103 103 THR C C 13 174.948 0.005 . 1 . . . . . 101 Thr C . 27215 1 496 . 1 1 103 103 THR CA C 13 62.965 0.000 . 1 . . . . . 101 Thr CA . 27215 1 497 . 1 1 103 103 THR CB C 13 69.385 0.000 . 1 . . . . . 101 Thr CB . 27215 1 498 . 1 1 103 103 THR H H 1 8.103 0.005 . 1 . . . . . 101 Thr H . 27215 1 499 . 1 1 103 103 THR HA H 1 4.189 0.000 . 1 . . . . . 101 Thr HA . 27215 1 500 . 1 1 103 103 THR N N 15 115.030 0.037 . 1 . . . . . 101 Thr N . 27215 1 501 . 1 1 104 104 LYS C C 13 176.607 0.021 . 1 . . . . . 102 Lys C . 27215 1 502 . 1 1 104 104 LYS CA C 13 56.758 0.011 . 1 . . . . . 102 Lys CA . 27215 1 503 . 1 1 104 104 LYS CB C 13 32.579 0.032 . 1 . . . . . 102 Lys CB . 27215 1 504 . 1 1 104 104 LYS H H 1 8.279 0.005 . 1 . . . . . 102 Lys H . 27215 1 505 . 1 1 104 104 LYS HA H 1 4.230 0.000 . 1 . . . . . 102 Lys HA . 27215 1 506 . 1 1 104 104 LYS N N 15 123.226 0.036 . 1 . . . . . 102 Lys N . 27215 1 507 . 1 1 105 105 LYS C C 13 176.393 0.004 . 1 . . . . . 103 Lys C . 27215 1 508 . 1 1 105 105 LYS CA C 13 56.517 0.000 . 1 . . . . . 103 Lys CA . 27215 1 509 . 1 1 105 105 LYS CB C 13 33.018 0.024 . 1 . . . . . 103 Lys CB . 27215 1 510 . 1 1 105 105 LYS H H 1 8.206 0.004 . 1 . . . . . 103 Lys H . 27215 1 511 . 1 1 105 105 LYS HA H 1 4.298 0.000 . 1 . . . . . 103 Lys HA . 27215 1 512 . 1 1 105 105 LYS N N 15 122.249 0.031 . 1 . . . . . 103 Lys N . 27215 1 513 . 1 1 106 106 GLN C C 13 175.740 0.010 . 1 . . . . . 104 Gln C . 27215 1 514 . 1 1 106 106 GLN CA C 13 55.911 0.038 . 1 . . . . . 104 Gln CA . 27215 1 515 . 1 1 106 106 GLN CB C 13 29.571 0.026 . 1 . . . . . 104 Gln CB . 27215 1 516 . 1 1 106 106 GLN H H 1 8.444 0.005 . 1 . . . . . 104 Gln H . 27215 1 517 . 1 1 106 106 GLN HA H 1 4.284 0.000 . 1 . . . . . 104 Gln HA . 27215 1 518 . 1 1 106 106 GLN N N 15 122.053 0.033 . 1 . . . . . 104 Gln N . 27215 1 519 . 1 1 107 107 LYS C C 13 176.607 0.020 . 1 . . . . . 105 Lys C . 27215 1 520 . 1 1 107 107 LYS CA C 13 56.595 0.085 . 1 . . . . . 105 Lys CA . 27215 1 521 . 1 1 107 107 LYS CB C 13 33.270 0.007 . 1 . . . . . 105 Lys CB . 27215 1 522 . 1 1 107 107 LYS H H 1 8.522 0.006 . 1 . . . . . 105 Lys H . 27215 1 523 . 1 1 107 107 LYS N N 15 123.760 0.030 . 1 . . . . . 105 Lys N . 27215 1 524 . 1 1 108 108 THR C C 13 174.365 0.033 . 1 . . . . . 106 Thr C . 27215 1 525 . 1 1 108 108 THR CA C 13 61.759 0.019 . 1 . . . . . 106 Thr CA . 27215 1 526 . 1 1 108 108 THR CB C 13 70.168 0.064 . 1 . . . . . 106 Thr CB . 27215 1 527 . 1 1 108 108 THR H H 1 8.506 0.006 . 1 . . . . . 106 Thr H . 27215 1 528 . 1 1 108 108 THR HA H 1 4.472 0.000 . 1 . . . . . 106 Thr HA . 27215 1 529 . 1 1 108 108 THR N N 15 115.821 0.027 . 1 . . . . . 106 Thr N . 27215 1 530 . 1 1 109 109 ASP C C 13 176.061 0.014 . 1 . . . . . 107 Asp C . 27215 1 531 . 1 1 109 109 ASP CA C 13 54.780 0.037 . 1 . . . . . 107 Asp CA . 27215 1 532 . 1 1 109 109 ASP CB C 13 41.152 0.000 . 1 . . . . . 107 Asp CB . 27215 1 533 . 1 1 109 109 ASP H H 1 8.490 0.005 . 1 . . . . . 107 Asp H . 27215 1 534 . 1 1 109 109 ASP HA H 1 4.602 0.000 . 1 . . . . . 107 Asp HA . 27215 1 535 . 1 1 109 109 ASP N N 15 122.120 0.029 . 1 . . . . . 107 Asp N . 27215 1 536 . 1 1 110 110 GLU C C 13 176.018 0.000 . 1 . . . . . 108 Glu C . 27215 1 537 . 1 1 110 110 GLU CA C 13 56.761 0.085 . 1 . . . . . 108 Glu CA . 27215 1 538 . 1 1 110 110 GLU CB C 13 30.491 0.084 . 1 . . . . . 108 Glu CB . 27215 1 539 . 1 1 110 110 GLU H H 1 8.343 0.004 . 1 . . . . . 108 Glu H . 27215 1 540 . 1 1 110 110 GLU HA H 1 4.293 0.000 . 1 . . . . . 108 Glu HA . 27215 1 541 . 1 1 110 110 GLU N N 15 120.175 0.033 . 1 . . . . . 108 Glu N . 27215 1 542 . 1 1 111 111 ASP C C 13 175.035 0.014 . 1 . . . . . 109 Asp C . 27215 1 543 . 1 1 111 111 ASP CA C 13 54.588 0.009 . 1 . . . . . 109 Asp CA . 27215 1 544 . 1 1 111 111 ASP CB C 13 41.501 0.049 . 1 . . . . . 109 Asp CB . 27215 1 545 . 1 1 111 111 ASP H H 1 8.596 0.000 . 1 . . . . . 109 Asp H . 27215 1 546 . 1 1 111 111 ASP HA H 1 4.628 0.000 . 1 . . . . . 109 Asp HA . 27215 1 547 . 1 1 111 111 ASP N N 15 121.489 0.022 . 1 . . . . . 109 Asp N . 27215 1 548 . 1 1 112 112 ASP C C 13 180.956 0.000 . 1 . . . . . 110 Asp C . 27215 1 549 . 1 1 112 112 ASP CA C 13 56.171 0.000 . 1 . . . . . 110 Asp CA . 27215 1 550 . 1 1 112 112 ASP CB C 13 42.240 0.000 . 1 . . . . . 110 Asp CB . 27215 1 551 . 1 1 112 112 ASP H H 1 7.993 0.004 . 1 . . . . . 110 Asp H . 27215 1 552 . 1 1 112 112 ASP HA H 1 4.322 0.000 . 1 . . . . . 110 Asp HA . 27215 1 553 . 1 1 112 112 ASP N N 15 126.045 0.021 . 1 . . . . . 110 Asp N . 27215 1 stop_ save_