data_53412 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 53412 _Entry.Title ; Assignment of SRSF6 extRRM2 WT ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-11-03 _Entry.Accession_date 2025-11-03 _Entry.Last_release_date 2025-11-03 _Entry.Original_release_date 2025-11-03 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 Julian 'von Ehr' . . . 0000-0003-4535-661X 53412 2 Andreas Schlundt . . . 0000-0003-2254-7560 53412 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 53412 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 245 53412 '15N chemical shifts' 92 53412 '1H chemical shifts' 92 53412 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 . . 2026-05-06 . original BMRB . 53412 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 53412 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1016/j.jmr.2026.108079 _Citation.Full_citation . _Citation.Title ; 1H, 13C, 15N backbone chemical shift assignments and relaxation analysis of the single and tandem RRMs of the human serine-arginine rich splicing factor 6 (SRSF6) ; _Citation.Status 'in press' _Citation.Type journal _Citation.Journal_abbrev 'J. Magn. Reson.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Julian 'von Ehr' . . . . 53412 1 2 Andreas Schlundt . . . . 53412 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'SRSF6, RRM, RNA-binding protein' 53412 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 53412 _Assembly.ID 1 _Assembly.Name extRRM2 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 extRRM2 1 $entity_1 . . yes native no no . . . 53412 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 9HX5 . . X-ray 2.1 'Crystal structure of the same construct' 'Structure is on hold until publication' 53412 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 53412 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; SGGGGYSSRRTSGRDKYGPP VRTEYRLIVENLSSRCSWQD LKDFMRQAGEVTYADAHKER TNEGVIEFRSYSDMKRALDK LDGTEINGRNIRLIEDKPRT SHR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq '86, S' _Entity.Polymer_author_seq_details . _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 103 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 Q13247-1 . SRSF6 . . . . . . . . . . . . . . 53412 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Splicing factor, RRM, RNA binding' 53412 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 86 SER . 53412 1 2 87 GLY . 53412 1 3 88 GLY . 53412 1 4 89 GLY . 53412 1 5 90 GLY . 53412 1 6 91 TYR . 53412 1 7 92 SER . 53412 1 8 93 SER . 53412 1 9 94 ARG . 53412 1 10 95 ARG . 53412 1 11 96 THR . 53412 1 12 97 SER . 53412 1 13 98 GLY . 53412 1 14 99 ARG . 53412 1 15 100 ASP . 53412 1 16 101 LYS . 53412 1 17 102 TYR . 53412 1 18 103 GLY . 53412 1 19 104 PRO . 53412 1 20 105 PRO . 53412 1 21 106 VAL . 53412 1 22 107 ARG . 53412 1 23 108 THR . 53412 1 24 109 GLU . 53412 1 25 110 TYR . 53412 1 26 111 ARG . 53412 1 27 112 LEU . 53412 1 28 113 ILE . 53412 1 29 114 VAL . 53412 1 30 115 GLU . 53412 1 31 116 ASN . 53412 1 32 117 LEU . 53412 1 33 118 SER . 53412 1 34 119 SER . 53412 1 35 120 ARG . 53412 1 36 121 CYS . 53412 1 37 122 SER . 53412 1 38 123 TRP . 53412 1 39 124 GLN . 53412 1 40 125 ASP . 53412 1 41 126 LEU . 53412 1 42 127 LYS . 53412 1 43 128 ASP . 53412 1 44 129 PHE . 53412 1 45 130 MET . 53412 1 46 131 ARG . 53412 1 47 132 GLN . 53412 1 48 133 ALA . 53412 1 49 134 GLY . 53412 1 50 135 GLU . 53412 1 51 136 VAL . 53412 1 52 137 THR . 53412 1 53 138 TYR . 53412 1 54 139 ALA . 53412 1 55 140 ASP . 53412 1 56 141 ALA . 53412 1 57 142 HIS . 53412 1 58 143 LYS . 53412 1 59 144 GLU . 53412 1 60 145 ARG . 53412 1 61 146 THR . 53412 1 62 147 ASN . 53412 1 63 148 GLU . 53412 1 64 149 GLY . 53412 1 65 150 VAL . 53412 1 66 151 ILE . 53412 1 67 152 GLU . 53412 1 68 153 PHE . 53412 1 69 154 ARG . 53412 1 70 155 SER . 53412 1 71 156 TYR . 53412 1 72 157 SER . 53412 1 73 158 ASP . 53412 1 74 159 MET . 53412 1 75 160 LYS . 53412 1 76 161 ARG . 53412 1 77 162 ALA . 53412 1 78 163 LEU . 53412 1 79 164 ASP . 53412 1 80 165 LYS . 53412 1 81 166 LEU . 53412 1 82 167 ASP . 53412 1 83 168 GLY . 53412 1 84 169 THR . 53412 1 85 170 GLU . 53412 1 86 171 ILE . 53412 1 87 172 ASN . 53412 1 88 173 GLY . 53412 1 89 174 ARG . 53412 1 90 175 ASN . 53412 1 91 176 ILE . 53412 1 92 177 ARG . 53412 1 93 178 LEU . 53412 1 94 179 ILE . 53412 1 95 180 GLU . 53412 1 96 181 ASP . 53412 1 97 182 LYS . 53412 1 98 183 PRO . 53412 1 99 184 ARG . 53412 1 100 185 THR . 53412 1 101 186 SER . 53412 1 102 187 HIS . 53412 1 103 188 ARG . 53412 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 . SER 1 1 53412 1 . GLY 2 2 53412 1 . GLY 3 3 53412 1 . GLY 4 4 53412 1 . GLY 5 5 53412 1 . TYR 6 6 53412 1 . SER 7 7 53412 1 . SER 8 8 53412 1 . ARG 9 9 53412 1 . ARG 10 10 53412 1 . THR 11 11 53412 1 . SER 12 12 53412 1 . GLY 13 13 53412 1 . ARG 14 14 53412 1 . ASP 15 15 53412 1 . LYS 16 16 53412 1 . TYR 17 17 53412 1 . GLY 18 18 53412 1 . PRO 19 19 53412 1 . PRO 20 20 53412 1 . VAL 21 21 53412 1 . ARG 22 22 53412 1 . THR 23 23 53412 1 . GLU 24 24 53412 1 . TYR 25 25 53412 1 . ARG 26 26 53412 1 . LEU 27 27 53412 1 . ILE 28 28 53412 1 . VAL 29 29 53412 1 . GLU 30 30 53412 1 . ASN 31 31 53412 1 . LEU 32 32 53412 1 . SER 33 33 53412 1 . SER 34 34 53412 1 . ARG 35 35 53412 1 . CYS 36 36 53412 1 . SER 37 37 53412 1 . TRP 38 38 53412 1 . GLN 39 39 53412 1 . ASP 40 40 53412 1 . LEU 41 41 53412 1 . LYS 42 42 53412 1 . ASP 43 43 53412 1 . PHE 44 44 53412 1 . MET 45 45 53412 1 . ARG 46 46 53412 1 . GLN 47 47 53412 1 . ALA 48 48 53412 1 . GLY 49 49 53412 1 . GLU 50 50 53412 1 . VAL 51 51 53412 1 . THR 52 52 53412 1 . TYR 53 53 53412 1 . ALA 54 54 53412 1 . ASP 55 55 53412 1 . ALA 56 56 53412 1 . HIS 57 57 53412 1 . LYS 58 58 53412 1 . GLU 59 59 53412 1 . ARG 60 60 53412 1 . THR 61 61 53412 1 . ASN 62 62 53412 1 . GLU 63 63 53412 1 . GLY 64 64 53412 1 . VAL 65 65 53412 1 . ILE 66 66 53412 1 . GLU 67 67 53412 1 . PHE 68 68 53412 1 . ARG 69 69 53412 1 . SER 70 70 53412 1 . TYR 71 71 53412 1 . SER 72 72 53412 1 . ASP 73 73 53412 1 . MET 74 74 53412 1 . LYS 75 75 53412 1 . ARG 76 76 53412 1 . ALA 77 77 53412 1 . LEU 78 78 53412 1 . ASP 79 79 53412 1 . LYS 80 80 53412 1 . LEU 81 81 53412 1 . ASP 82 82 53412 1 . GLY 83 83 53412 1 . THR 84 84 53412 1 . GLU 85 85 53412 1 . ILE 86 86 53412 1 . ASN 87 87 53412 1 . GLY 88 88 53412 1 . ARG 89 89 53412 1 . ASN 90 90 53412 1 . ILE 91 91 53412 1 . ARG 92 92 53412 1 . LEU 93 93 53412 1 . ILE 94 94 53412 1 . GLU 95 95 53412 1 . ASP 96 96 53412 1 . LYS 97 97 53412 1 . PRO 98 98 53412 1 . ARG 99 99 53412 1 . THR 100 100 53412 1 . SER 101 101 53412 1 . HIS 102 102 53412 1 . ARG 103 103 53412 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 53412 _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 $entity_1 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . SRSF6 . 53412 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 53412 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21(DE3) . . plasmid . . JvE047 . . . 53412 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 53412 _Sample.ID 1 _Sample.Name extRRM2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '95% H2O/5% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 extRRM2 '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 300 . . uM . . . . 53412 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 53412 1 3 'sodium chloride' 'natural abundance' . . . . . . 170 . . mM . . . . 53412 1 4 l-arginine 'natural abundance' . . . . . . 60 . . mM . . . . 53412 1 5 l-glutamate 'natural abundance' . . . . . . 60 . . mM . . . . 53412 1 6 DTT 'natural abundance' . . . . . . 2 . . mM . . . . 53412 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 53412 _Sample_condition_list.ID 1 _Sample_condition_list.Name extRRM2 _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 53412 1 pressure 1 . atm 53412 1 temperature 298 . K 53412 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 53412 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 3.6-4.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 53412 1 processing . 53412 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 53412 _Software.ID 2 _Software.Type . _Software.Name ANALYSIS _Software.Version 2.5.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 53412 2 'data analysis' . 53412 2 'peak picking' . 53412 2 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 53412 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name AV600 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 53412 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name AV600neo _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 53412 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53412 1 2 '3D CBCANH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . . 53412 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53412 1 4 '3D HNCA' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53412 1 5 '3D HN(CA)CO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53412 1 6 '3D HNCO' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 53412 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 53412 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name extRRM2 _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 0.0 external indirect 0.251449530 . . . . . 53412 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 external direct 1 . . . . . 53412 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . . . 53412 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 53412 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name extRRM2 _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 $chem_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' . . . 53412 1 2 '3D CBCANH' . . . 53412 1 3 '3D CBCA(CO)NH' . . . 53412 1 4 '3D HNCA' . . . 53412 1 5 '3D HN(CA)CO' . . . 53412 1 6 '3D HNCO' . . . 53412 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 $software_1 . . 53412 1 2 $software_2 . . 53412 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 . 1 3 3 GLY H H 1 8.355 0.002 . 1 . . . . . 88 GLY H . 53412 1 2 . 1 . 1 3 3 GLY C C 13 174.686 0.000 . 1 . . . . . 88 GLY C . 53412 1 3 . 1 . 1 3 3 GLY CA C 13 45.339 0.000 . 1 . . . . . 88 GLY CA . 53412 1 4 . 1 . 1 3 3 GLY N N 15 109.094 0.016 . 1 . . . . . 88 GLY N . 53412 1 5 . 1 . 1 4 4 GLY H H 1 8.281 0.001 . 1 . . . . . 89 GLY H . 53412 1 6 . 1 . 1 4 4 GLY C C 13 174.709 0.134 . 1 . . . . . 89 GLY C . 53412 1 7 . 1 . 1 4 4 GLY CA C 13 45.315 0.000 . 1 . . . . . 89 GLY CA . 53412 1 8 . 1 . 1 4 4 GLY N N 15 108.852 0.042 . 1 . . . . . 89 GLY N . 53412 1 9 . 1 . 1 5 5 GLY H H 1 8.198 0.002 . 1 . . . . . 90 GLY H . 53412 1 10 . 1 . 1 5 5 GLY C C 13 174.228 0.029 . 1 . . . . . 90 GLY C . 53412 1 11 . 1 . 1 5 5 GLY CA C 13 45.189 0.026 . 1 . . . . . 90 GLY CA . 53412 1 12 . 1 . 1 5 5 GLY N N 15 108.725 0.033 . 1 . . . . . 90 GLY N . 53412 1 13 . 1 . 1 6 6 TYR H H 1 8.063 0.001 . 1 . . . . . 91 TYR H . 53412 1 14 . 1 . 1 6 6 TYR C C 13 176.199 0.000 . 1 . . . . . 91 TYR C . 53412 1 15 . 1 . 1 6 6 TYR CA C 13 58.295 0.000 . 1 . . . . . 91 TYR CA . 53412 1 16 . 1 . 1 6 6 TYR CB C 13 38.734 0.004 . 1 . . . . . 91 TYR CB . 53412 1 17 . 1 . 1 6 6 TYR N N 15 120.32 0.013 . 1 . . . . . 91 TYR N . 53412 1 18 . 1 . 1 7 7 SER H H 1 8.151 0.008 . 1 . . . . . 92 SER H . 53412 1 19 . 1 . 1 7 7 SER C C 13 176.095 0.000 . 1 . . . . . 92 SER C . 53412 1 20 . 1 . 1 7 7 SER CA C 13 58.457 0.000 . 1 . . . . . 92 SER CA . 53412 1 21 . 1 . 1 7 7 SER CB C 13 63.763 0.000 . 1 . . . . . 92 SER CB . 53412 1 22 . 1 . 1 7 7 SER N N 15 117.372 0.040 . 1 . . . . . 92 SER N . 53412 1 23 . 1 . 1 8 8 SER H H 1 8.138 0.003 . 1 . . . . . 93 SER H . 53412 1 24 . 1 . 1 8 8 SER C C 13 174.583 0.065 . 1 . . . . . 93 SER C . 53412 1 25 . 1 . 1 8 8 SER CA C 13 58.457 0.000 . 1 . . . . . 93 SER CA . 53412 1 26 . 1 . 1 8 8 SER CB C 13 63.763 0.000 . 1 . . . . . 93 SER CB . 53412 1 27 . 1 . 1 8 8 SER N N 15 117.349 0.025 . 1 . . . . . 93 SER N . 53412 1 28 . 1 . 1 9 9 ARG H H 1 8.133 0.002 . 1 . . . . . 94 ARG H . 53412 1 29 . 1 . 1 9 9 ARG C C 13 176.32 0.130 . 1 . . . . . 94 ARG C . 53412 1 30 . 1 . 1 9 9 ARG CA C 13 56.304 0.000 . 1 . . . . . 94 ARG CA . 53412 1 31 . 1 . 1 9 9 ARG CB C 13 30.572 0.000 . 1 . . . . . 94 ARG CB . 53412 1 32 . 1 . 1 9 9 ARG N N 15 122.493 0.024 . 1 . . . . . 94 ARG N . 53412 1 33 . 1 . 1 10 10 ARG H H 1 8.249 0.001 . 1 . . . . . 95 ARG H . 53412 1 34 . 1 . 1 10 10 ARG C C 13 176.584 0.142 . 1 . . . . . 95 ARG C . 53412 1 35 . 1 . 1 10 10 ARG CA C 13 56.273 0.004 . 1 . . . . . 95 ARG CA . 53412 1 36 . 1 . 1 10 10 ARG CB C 13 30.658 0.013 . 1 . . . . . 95 ARG CB . 53412 1 37 . 1 . 1 10 10 ARG N N 15 122.124 0.017 . 1 . . . . . 95 ARG N . 53412 1 38 . 1 . 1 11 11 THR H H 1 8.108 0.001 . 1 . . . . . 96 THR H . 53412 1 39 . 1 . 1 11 11 THR C C 13 174.553 0.132 . 1 . . . . . 96 THR C . 53412 1 40 . 1 . 1 11 11 THR CA C 13 61.657 0.004 . 1 . . . . . 96 THR CA . 53412 1 41 . 1 . 1 11 11 THR CB C 13 69.759 0.003 . 1 . . . . . 96 THR CB . 53412 1 42 . 1 . 1 11 11 THR N N 15 114.834 0.030 . 1 . . . . . 96 THR N . 53412 1 43 . 1 . 1 12 12 SER H H 1 8.261 0.001 . 1 . . . . . 97 SER H . 53412 1 44 . 1 . 1 12 12 SER C C 13 174.991 0.132 . 1 . . . . . 97 SER C . 53412 1 45 . 1 . 1 12 12 SER CA C 13 58.417 0.008 . 1 . . . . . 97 SER CA . 53412 1 46 . 1 . 1 12 12 SER CB C 13 64.001 0.003 . 1 . . . . . 97 SER CB . 53412 1 47 . 1 . 1 12 12 SER N N 15 117.816 0.018 . 1 . . . . . 97 SER N . 53412 1 48 . 1 . 1 13 13 GLY H H 1 8.391 0.001 . 1 . . . . . 98 GLY H . 53412 1 49 . 1 . 1 13 13 GLY C C 13 174.292 0.069 . 1 . . . . . 98 GLY C . 53412 1 50 . 1 . 1 13 13 GLY CA C 13 45.532 0.013 . 1 . . . . . 98 GLY CA . 53412 1 51 . 1 . 1 13 13 GLY N N 15 110.786 0.030 . 1 . . . . . 98 GLY N . 53412 1 52 . 1 . 1 14 14 ARG H H 1 8.112 0.002 . 1 . . . . . 99 ARG H . 53412 1 53 . 1 . 1 14 14 ARG C C 13 176.117 0.000 . 1 . . . . . 99 ARG C . 53412 1 54 . 1 . 1 14 14 ARG CA C 13 56.275 0.024 . 1 . . . . . 99 ARG CA . 53412 1 55 . 1 . 1 14 14 ARG CB C 13 30.628 0.038 . 1 . . . . . 99 ARG CB . 53412 1 56 . 1 . 1 14 14 ARG N N 15 120.268 0.025 . 1 . . . . . 99 ARG N . 53412 1 57 . 1 . 1 15 15 ASP H H 1 8.234 0.002 . 1 . . . . . 100 ASP H . 53412 1 58 . 1 . 1 15 15 ASP C C 13 176.151 0.000 . 1 . . . . . 100 ASP C . 53412 1 59 . 1 . 1 15 15 ASP CA C 13 54.49 0.001 . 1 . . . . . 100 ASP CA . 53412 1 60 . 1 . 1 15 15 ASP CB C 13 41.039 0.012 . 1 . . . . . 100 ASP CB . 53412 1 61 . 1 . 1 15 15 ASP N N 15 120.744 0.029 . 1 . . . . . 100 ASP N . 53412 1 62 . 1 . 1 16 16 LYS H H 1 7.99 0.001 . 1 . . . . . 101 LYS H . 53412 1 63 . 1 . 1 16 16 LYS C C 13 176.174 0.000 . 1 . . . . . 101 LYS C . 53412 1 64 . 1 . 1 16 16 LYS CA C 13 56.752 0.000 . 1 . . . . . 101 LYS CA . 53412 1 65 . 1 . 1 16 16 LYS CB C 13 32.712 0.000 . 1 . . . . . 101 LYS CB . 53412 1 66 . 1 . 1 16 16 LYS N N 15 120.94 0.017 . 1 . . . . . 101 LYS N . 53412 1 67 . 1 . 1 17 17 TYR H H 1 8.063 0.002 . 1 . . . . . 102 TYR H . 53412 1 68 . 1 . 1 17 17 TYR C C 13 176.095 0.062 . 1 . . . . . 102 TYR C . 53412 1 69 . 1 . 1 17 17 TYR CA C 13 57.617 0.012 . 1 . . . . . 102 TYR CA . 53412 1 70 . 1 . 1 17 17 TYR CB C 13 38.768 0.021 . 1 . . . . . 102 TYR CB . 53412 1 71 . 1 . 1 17 17 TYR N N 15 119.847 0.060 . 1 . . . . . 102 TYR N . 53412 1 72 . 1 . 1 18 18 GLY H H 1 7.941 0.001 . 1 . . . . . 103 GLY H . 53412 1 73 . 1 . 1 18 18 GLY C C 13 170.871 0.000 . 1 . . . . . 103 GLY C . 53412 1 74 . 1 . 1 18 18 GLY CA C 13 44.482 0.000 . 1 . . . . . 103 GLY CA . 53412 1 75 . 1 . 1 18 18 GLY N N 15 110.046 0.025 . 1 . . . . . 103 GLY N . 53412 1 76 . 1 . 1 21 21 VAL C C 13 175.897 0.000 . 1 . . . . . 106 VAL C . 53412 1 77 . 1 . 1 22 22 ARG H H 1 8.14 0.003 . 1 . . . . . 107 ARG H . 53412 1 78 . 1 . 1 22 22 ARG C C 13 177.012 0.024 . 1 . . . . . 107 ARG C . 53412 1 79 . 1 . 1 22 22 ARG CA C 13 53.335 0.000 . 1 . . . . . 107 ARG CA . 53412 1 80 . 1 . 1 22 22 ARG CB C 13 29.138 0.000 . 1 . . . . . 107 ARG CB . 53412 1 81 . 1 . 1 22 22 ARG N N 15 123.838 0.078 . 1 . . . . . 107 ARG N . 53412 1 82 . 1 . 1 23 23 THR H H 1 8.252 0.005 . 1 . . . . . 108 THR H . 53412 1 83 . 1 . 1 23 23 THR C C 13 172.851 0.145 . 1 . . . . . 108 THR C . 53412 1 84 . 1 . 1 23 23 THR CA C 13 59.72 0.244 . 1 . . . . . 108 THR CA . 53412 1 85 . 1 . 1 23 23 THR CB C 13 71.467 0.000 . 1 . . . . . 108 THR CB . 53412 1 86 . 1 . 1 23 23 THR N N 15 114.168 0.029 . 1 . . . . . 108 THR N . 53412 1 87 . 1 . 1 24 24 GLU H H 1 7.787 0.005 . 1 . . . . . 109 GLU H . 53412 1 88 . 1 . 1 24 24 GLU C C 13 176.331 0.175 . 1 . . . . . 109 GLU C . 53412 1 89 . 1 . 1 24 24 GLU CA C 13 55.063 0.000 . 1 . . . . . 109 GLU CA . 53412 1 90 . 1 . 1 24 24 GLU CB C 13 29.768 0.000 . 1 . . . . . 109 GLU CB . 53412 1 91 . 1 . 1 24 24 GLU N N 15 113.982 0.038 . 1 . . . . . 109 GLU N . 53412 1 92 . 1 . 1 25 25 TYR H H 1 7.933 0.003 . 1 . . . . . 110 TYR H . 53412 1 93 . 1 . 1 25 25 TYR C C 13 174.194 0.060 . 1 . . . . . 110 TYR C . 53412 1 94 . 1 . 1 25 25 TYR CA C 13 56.206 0.000 . 1 . . . . . 110 TYR CA . 53412 1 95 . 1 . 1 25 25 TYR CB C 13 35.44 0.000 . 1 . . . . . 110 TYR CB . 53412 1 96 . 1 . 1 25 25 TYR N N 15 124.228 0.011 . 1 . . . . . 110 TYR N . 53412 1 97 . 1 . 1 26 26 ARG H H 1 7.827 0.003 . 1 . . . . . 111 ARG H . 53412 1 98 . 1 . 1 26 26 ARG C C 13 175.12 0.012 . 1 . . . . . 111 ARG C . 53412 1 99 . 1 . 1 26 26 ARG CA C 13 54.939 0.000 . 1 . . . . . 111 ARG CA . 53412 1 100 . 1 . 1 26 26 ARG CB C 13 34.299 0.000 . 1 . . . . . 111 ARG CB . 53412 1 101 . 1 . 1 26 26 ARG N N 15 124.079 0.061 . 1 . . . . . 111 ARG N . 53412 1 102 . 1 . 1 27 27 LEU H H 1 9.456 0.005 . 1 . . . . . 112 LEU H . 53412 1 103 . 1 . 1 27 27 LEU C C 13 175.41 0.000 . 1 . . . . . 112 LEU C . 53412 1 104 . 1 . 1 27 27 LEU CA C 13 52.744 0.053 . 1 . . . . . 112 LEU CA . 53412 1 105 . 1 . 1 27 27 LEU CB C 13 44.672 0.026 . 1 . . . . . 112 LEU CB . 53412 1 106 . 1 . 1 27 27 LEU N N 15 124.219 0.029 . 1 . . . . . 112 LEU N . 53412 1 107 . 1 . 1 28 28 ILE H H 1 9.293 0.006 . 1 . . . . . 113 ILE H . 53412 1 108 . 1 . 1 28 28 ILE C C 13 175.111 0.000 . 1 . . . . . 113 ILE C . 53412 1 109 . 1 . 1 28 28 ILE CA C 13 59.717 0.000 . 1 . . . . . 113 ILE CA . 53412 1 110 . 1 . 1 28 28 ILE CB C 13 38.25 0.000 . 1 . . . . . 113 ILE CB . 53412 1 111 . 1 . 1 28 28 ILE N N 15 123.066 0.029 . 1 . . . . . 113 ILE N . 53412 1 112 . 1 . 1 29 29 VAL H H 1 8.495 0.004 . 1 . . . . . 114 VAL H . 53412 1 113 . 1 . 1 29 29 VAL C C 13 174.742 0.040 . 1 . . . . . 114 VAL C . 53412 1 114 . 1 . 1 29 29 VAL CA C 13 59.683 0.010 . 1 . . . . . 114 VAL CA . 53412 1 115 . 1 . 1 29 29 VAL CB C 13 32.693 0.000 . 1 . . . . . 114 VAL CB . 53412 1 116 . 1 . 1 29 29 VAL N N 15 125.816 0.014 . 1 . . . . . 114 VAL N . 53412 1 117 . 1 . 1 30 30 GLU H H 1 9.247 0.007 . 1 . . . . . 115 GLU H . 53412 1 118 . 1 . 1 30 30 GLU C C 13 176.146 0.033 . 1 . . . . . 115 GLU C . 53412 1 119 . 1 . 1 30 30 GLU CA C 13 54.415 0.111 . 1 . . . . . 115 GLU CA . 53412 1 120 . 1 . 1 30 30 GLU CB C 13 32.561 0.001 . 1 . . . . . 115 GLU CB . 53412 1 121 . 1 . 1 30 30 GLU N N 15 124.226 0.049 . 1 . . . . . 115 GLU N . 53412 1 122 . 1 . 1 31 31 ASN H H 1 8.874 0.005 . 1 . . . . . 116 ASN H . 53412 1 123 . 1 . 1 31 31 ASN C C 13 173.071 0.000 . 1 . . . . . 116 ASN C . 53412 1 124 . 1 . 1 31 31 ASN CA C 13 53.534 0.000 . 1 . . . . . 116 ASN CA . 53412 1 125 . 1 . 1 31 31 ASN CB C 13 37.531 0.000 . 1 . . . . . 116 ASN CB . 53412 1 126 . 1 . 1 31 31 ASN N N 15 118.036 0.023 . 1 . . . . . 116 ASN N . 53412 1 127 . 1 . 1 32 32 LEU H H 1 7.718 0.003 . 1 . . . . . 117 LEU H . 53412 1 128 . 1 . 1 32 32 LEU C C 13 176.275 0.000 . 1 . . . . . 117 LEU C . 53412 1 129 . 1 . 1 32 32 LEU CA C 13 53.139 0.000 . 1 . . . . . 117 LEU CA . 53412 1 130 . 1 . 1 32 32 LEU CB C 13 43.874 0.000 . 1 . . . . . 117 LEU CB . 53412 1 131 . 1 . 1 32 32 LEU N N 15 117.167 0.051 . 1 . . . . . 117 LEU N . 53412 1 132 . 1 . 1 35 35 ARG H H 1 7.834 0.002 . 1 . . . . . 120 ARG H . 53412 1 133 . 1 . 1 35 35 ARG C C 13 175.319 0.008 . 1 . . . . . 120 ARG C . 53412 1 134 . 1 . 1 35 35 ARG CA C 13 56.134 0.002 . 1 . . . . . 120 ARG CA . 53412 1 135 . 1 . 1 35 35 ARG CB C 13 30.236 0.118 . 1 . . . . . 120 ARG CB . 53412 1 136 . 1 . 1 35 35 ARG N N 15 119.3 0.033 . 1 . . . . . 120 ARG N . 53412 1 137 . 1 . 1 36 36 CYS H H 1 7.524 0.005 . 1 . . . . . 121 CYS H . 53412 1 138 . 1 . 1 36 36 CYS C C 13 173.158 0.000 . 1 . . . . . 121 CYS C . 53412 1 139 . 1 . 1 36 36 CYS CA C 13 58.015 0.000 . 1 . . . . . 121 CYS CA . 53412 1 140 . 1 . 1 36 36 CYS CB C 13 27.122 0.000 . 1 . . . . . 121 CYS CB . 53412 1 141 . 1 . 1 36 36 CYS N N 15 120.798 0.079 . 1 . . . . . 121 CYS N . 53412 1 142 . 1 . 1 37 37 SER H H 1 8.849 0.004 . 1 . . . . . 122 SER H . 53412 1 143 . 1 . 1 37 37 SER C C 13 175.748 0.000 . 1 . . . . . 122 SER C . 53412 1 144 . 1 . 1 37 37 SER CA C 13 57.358 0.000 . 1 . . . . . 122 SER CA . 53412 1 145 . 1 . 1 37 37 SER CB C 13 66.029 0.000 . 1 . . . . . 122 SER CB . 53412 1 146 . 1 . 1 37 37 SER N N 15 124.048 0.038 . 1 . . . . . 122 SER N . 53412 1 147 . 1 . 1 38 38 TRP H H 1 10.133 0.000 . 1 . . . . . 123 TRP H . 53412 1 148 . 1 . 1 38 38 TRP C C 13 177.713 0.000 . 1 . . . . . 123 TRP C . 53412 1 149 . 1 . 1 38 38 TRP NE1 N 15 130.142 0.000 . 1 . . . . . 123 TRP NE1 . 53412 1 150 . 1 . 1 39 39 GLN H H 1 7.923 0.001 . 1 . . . . . 124 GLN H . 53412 1 151 . 1 . 1 39 39 GLN C C 13 178.441 0.000 . 1 . . . . . 124 GLN C . 53412 1 152 . 1 . 1 39 39 GLN N N 15 117.433 0.011 . 1 . . . . . 124 GLN N . 53412 1 153 . 1 . 1 41 41 LEU H H 1 8.22 0.000 . 1 . . . . . 126 LEU H . 53412 1 154 . 1 . 1 41 41 LEU N N 15 121.697 0.000 . 1 . . . . . 126 LEU N . 53412 1 155 . 1 . 1 42 42 LYS H H 1 8.397 0.000 . 1 . . . . . 127 LYS H . 53412 1 156 . 1 . 1 42 42 LYS N N 15 122.258 0.000 . 1 . . . . . 127 LYS N . 53412 1 157 . 1 . 1 43 43 ASP H H 1 8.209 0.000 . 1 . . . . . 128 ASP H . 53412 1 158 . 1 . 1 43 43 ASP N N 15 122.146 0.000 . 1 . . . . . 128 ASP N . 53412 1 159 . 1 . 1 44 44 PHE H H 1 7.996 0.002 . 1 . . . . . 129 PHE H . 53412 1 160 . 1 . 1 44 44 PHE C C 13 177.832 0.000 . 1 . . . . . 129 PHE C . 53412 1 161 . 1 . 1 44 44 PHE CA C 13 61.067 0.051 . 1 . . . . . 129 PHE CA . 53412 1 162 . 1 . 1 44 44 PHE CB C 13 39.382 0.053 . 1 . . . . . 129 PHE CB . 53412 1 163 . 1 . 1 44 44 PHE N N 15 120.332 0.038 . 1 . . . . . 129 PHE N . 53412 1 164 . 1 . 1 45 45 MET H H 1 8.286 0.004 . 1 . . . . . 130 MET H . 53412 1 165 . 1 . 1 45 45 MET C C 13 177.635 0.000 . 1 . . . . . 130 MET C . 53412 1 166 . 1 . 1 45 45 MET CA C 13 56.242 0.157 . 1 . . . . . 130 MET CA . 53412 1 167 . 1 . 1 45 45 MET CB C 13 32.042 0.000 . 1 . . . . . 130 MET CB . 53412 1 168 . 1 . 1 45 45 MET N N 15 116.729 0.036 . 1 . . . . . 130 MET N . 53412 1 169 . 1 . 1 46 46 ARG H H 1 7.897 0.004 . 1 . . . . . 131 ARG H . 53412 1 170 . 1 . 1 46 46 ARG C C 13 177.654 0.141 . 1 . . . . . 131 ARG C . 53412 1 171 . 1 . 1 46 46 ARG CA C 13 57.454 0.000 . 1 . . . . . 131 ARG CA . 53412 1 172 . 1 . 1 46 46 ARG CB C 13 29.699 0.000 . 1 . . . . . 131 ARG CB . 53412 1 173 . 1 . 1 46 46 ARG N N 15 119.311 0.022 . 1 . . . . . 131 ARG N . 53412 1 174 . 1 . 1 47 47 GLN H H 1 7.246 0.004 . 1 . . . . . 132 GLN H . 53412 1 175 . 1 . 1 47 47 GLN C C 13 176.374 0.000 . 1 . . . . . 132 GLN C . 53412 1 176 . 1 . 1 47 47 GLN CA C 13 57.897 0.018 . 1 . . . . . 132 GLN CA . 53412 1 177 . 1 . 1 47 47 GLN CB C 13 29.777 0.059 . 1 . . . . . 132 GLN CB . 53412 1 178 . 1 . 1 47 47 GLN N N 15 116.143 0.073 . 1 . . . . . 132 GLN N . 53412 1 179 . 1 . 1 48 48 ALA H H 1 7.946 0.002 . 1 . . . . . 133 ALA H . 53412 1 180 . 1 . 1 48 48 ALA C C 13 175.551 0.000 . 1 . . . . . 133 ALA C . 53412 1 181 . 1 . 1 48 48 ALA CA C 13 52.393 0.099 . 1 . . . . . 133 ALA CA . 53412 1 182 . 1 . 1 48 48 ALA CB C 13 20.153 0.043 . 1 . . . . . 133 ALA CB . 53412 1 183 . 1 . 1 48 48 ALA N N 15 120.147 0.039 . 1 . . . . . 133 ALA N . 53412 1 184 . 1 . 1 49 49 GLY H H 1 7.333 0.005 . 1 . . . . . 134 GLY H . 53412 1 185 . 1 . 1 49 49 GLY C C 13 170.714 0.000 . 1 . . . . . 134 GLY C . 53412 1 186 . 1 . 1 49 49 GLY CA C 13 45.117 0.046 . 1 . . . . . 134 GLY CA . 53412 1 187 . 1 . 1 49 49 GLY N N 15 103.337 0.056 . 1 . . . . . 134 GLY N . 53412 1 188 . 1 . 1 50 50 GLU H H 1 8.181 0.002 . 1 . . . . . 135 GLU H . 53412 1 189 . 1 . 1 50 50 GLU C C 13 175.421 0.000 . 1 . . . . . 135 GLU C . 53412 1 190 . 1 . 1 50 50 GLU CA C 13 56.846 0.029 . 1 . . . . . 135 GLU CA . 53412 1 191 . 1 . 1 50 50 GLU CB C 13 29.66 0.000 . 1 . . . . . 135 GLU CB . 53412 1 192 . 1 . 1 50 50 GLU N N 15 119.095 0.017 . 1 . . . . . 135 GLU N . 53412 1 193 . 1 . 1 51 51 VAL H H 1 7.931 0.014 . 1 . . . . . 136 VAL H . 53412 1 194 . 1 . 1 51 51 VAL C C 13 176.724 0.000 . 1 . . . . . 136 VAL C . 53412 1 195 . 1 . 1 51 51 VAL CA C 13 61.346 0.000 . 1 . . . . . 136 VAL CA . 53412 1 196 . 1 . 1 51 51 VAL CB C 13 33.361 0.000 . 1 . . . . . 136 VAL CB . 53412 1 197 . 1 . 1 51 51 VAL N N 15 129.19 0.023 . 1 . . . . . 136 VAL N . 53412 1 198 . 1 . 1 52 52 THR H H 1 8.964 0.018 . 1 . . . . . 137 THR H . 53412 1 199 . 1 . 1 52 52 THR C C 13 175.301 0.000 . 1 . . . . . 137 THR C . 53412 1 200 . 1 . 1 52 52 THR CA C 13 62.332 0.048 . 1 . . . . . 137 THR CA . 53412 1 201 . 1 . 1 52 52 THR CB C 13 74.869 0.000 . 1 . . . . . 137 THR CB . 53412 1 202 . 1 . 1 52 52 THR N N 15 119.581 0.008 . 1 . . . . . 137 THR N . 53412 1 203 . 1 . 1 53 53 TYR H H 1 7.365 0.009 . 1 . . . . . 138 TYR H . 53412 1 204 . 1 . 1 53 53 TYR C C 13 172.101 0.071 . 1 . . . . . 138 TYR C . 53412 1 205 . 1 . 1 53 53 TYR CA C 13 58.334 0.000 . 1 . . . . . 138 TYR CA . 53412 1 206 . 1 . 1 53 53 TYR CB C 13 41.858 0.000 . 1 . . . . . 138 TYR CB . 53412 1 207 . 1 . 1 53 53 TYR N N 15 122.975 0.031 . 1 . . . . . 138 TYR N . 53412 1 208 . 1 . 1 54 54 ALA H H 1 7.052 0.000 . 1 . . . . . 139 ALA H . 53412 1 209 . 1 . 1 54 54 ALA C C 13 173.89 0.000 . 1 . . . . . 139 ALA C . 53412 1 210 . 1 . 1 54 54 ALA CA C 13 55.471 0.000 . 1 . . . . . 139 ALA CA . 53412 1 211 . 1 . 1 54 54 ALA CB C 13 18.956 0.000 . 1 . . . . . 139 ALA CB . 53412 1 212 . 1 . 1 54 54 ALA N N 15 126.914 0.013 . 1 . . . . . 139 ALA N . 53412 1 213 . 1 . 1 55 55 ASP H H 1 8.358 0.000 . 1 . . . . . 140 ASP H . 53412 1 214 . 1 . 1 55 55 ASP C C 13 177.988 0.000 . 1 . . . . . 140 ASP C . 53412 1 215 . 1 . 1 55 55 ASP N N 15 120.217 0.003 . 1 . . . . . 140 ASP N . 53412 1 216 . 1 . 1 56 56 ALA H H 1 8.271 0.002 . 1 . . . . . 141 ALA H . 53412 1 217 . 1 . 1 56 56 ALA C C 13 177.593 0.000 . 1 . . . . . 141 ALA C . 53412 1 218 . 1 . 1 56 56 ALA N N 15 119.864 0.016 . 1 . . . . . 141 ALA N . 53412 1 219 . 1 . 1 57 57 HIS H H 1 8.44 0.000 . 1 . . . . . 142 HIS H . 53412 1 220 . 1 . 1 57 57 HIS N N 15 114.54 0.000 . 1 . . . . . 142 HIS N . 53412 1 221 . 1 . 1 58 58 LYS H H 1 8.387 0.000 . 1 . . . . . 143 LYS H . 53412 1 222 . 1 . 1 58 58 LYS N N 15 121.871 0.000 . 1 . . . . . 143 LYS N . 53412 1 223 . 1 . 1 59 59 GLU H H 1 8.195 0.000 . 1 . . . . . 144 GLU H . 53412 1 224 . 1 . 1 59 59 GLU N N 15 119.085 0.000 . 1 . . . . . 144 GLU N . 53412 1 225 . 1 . 1 60 60 ARG H H 1 8.034 0.000 . 1 . . . . . 145 ARG H . 53412 1 226 . 1 . 1 60 60 ARG N N 15 118.251 0.000 . 1 . . . . . 145 ARG N . 53412 1 227 . 1 . 1 61 61 THR CA C 13 61.961 0.000 . 1 . . . . . 146 THR CA . 53412 1 228 . 1 . 1 61 61 THR CB C 13 70.045 0.000 . 1 . . . . . 146 THR CB . 53412 1 229 . 1 . 1 62 62 ASN C C 13 173.606 0.000 . 1 . . . . . 147 ASN C . 53412 1 230 . 1 . 1 63 63 GLU H H 1 7.578 0.004 . 1 . . . . . 148 GLU H . 53412 1 231 . 1 . 1 63 63 GLU C C 13 175.548 0.000 . 1 . . . . . 148 GLU C . 53412 1 232 . 1 . 1 63 63 GLU CA C 13 54.441 0.000 . 1 . . . . . 148 GLU CA . 53412 1 233 . 1 . 1 63 63 GLU CB C 13 34.259 0.000 . 1 . . . . . 148 GLU CB . 53412 1 234 . 1 . 1 63 63 GLU N N 15 117.206 0.024 . 1 . . . . . 148 GLU N . 53412 1 235 . 1 . 1 64 64 GLY H H 1 9.178 0.005 . 1 . . . . . 149 GLY H . 53412 1 236 . 1 . 1 64 64 GLY C C 13 171.738 0.000 . 1 . . . . . 149 GLY C . 53412 1 237 . 1 . 1 64 64 GLY CA C 13 44.588 0.049 . 1 . . . . . 149 GLY CA . 53412 1 238 . 1 . 1 64 64 GLY N N 15 111.308 0.010 . 1 . . . . . 149 GLY N . 53412 1 239 . 1 . 1 65 65 VAL H H 1 8.703 0.004 . 1 . . . . . 150 VAL H . 53412 1 240 . 1 . 1 65 65 VAL C C 13 172.971 0.027 . 1 . . . . . 150 VAL C . 53412 1 241 . 1 . 1 65 65 VAL CA C 13 60.925 0.000 . 1 . . . . . 150 VAL CA . 53412 1 242 . 1 . 1 65 65 VAL CB C 13 35.319 0.000 . 1 . . . . . 150 VAL CB . 53412 1 243 . 1 . 1 65 65 VAL N N 15 120.032 0.036 . 1 . . . . . 150 VAL N . 53412 1 244 . 1 . 1 66 66 ILE H H 1 8.798 0.001 . 1 . . . . . 151 ILE H . 53412 1 245 . 1 . 1 66 66 ILE C C 13 174.029 0.095 . 1 . . . . . 151 ILE C . 53412 1 246 . 1 . 1 66 66 ILE CA C 13 58.218 0.000 . 1 . . . . . 151 ILE CA . 53412 1 247 . 1 . 1 66 66 ILE CB C 13 41.875 0.000 . 1 . . . . . 151 ILE CB . 53412 1 248 . 1 . 1 66 66 ILE N N 15 122.892 0.100 . 1 . . . . . 151 ILE N . 53412 1 249 . 1 . 1 67 67 GLU H H 1 8.691 0.006 . 1 . . . . . 152 GLU H . 53412 1 250 . 1 . 1 67 67 GLU C C 13 175.76 0.000 . 1 . . . . . 152 GLU C . 53412 1 251 . 1 . 1 67 67 GLU CA C 13 54.166 0.018 . 1 . . . . . 152 GLU CA . 53412 1 252 . 1 . 1 67 67 GLU CB C 13 32.22 0.117 . 1 . . . . . 152 GLU CB . 53412 1 253 . 1 . 1 67 67 GLU N N 15 123.969 0.056 . 1 . . . . . 152 GLU N . 53412 1 254 . 1 . 1 68 68 PHE H H 1 8.473 0.008 . 1 . . . . . 153 PHE H . 53412 1 255 . 1 . 1 68 68 PHE C C 13 176.05 0.000 . 1 . . . . . 153 PHE C . 53412 1 256 . 1 . 1 68 68 PHE CA C 13 56.41 0.042 . 1 . . . . . 153 PHE CA . 53412 1 257 . 1 . 1 68 68 PHE CB C 13 43.845 0.011 . 1 . . . . . 153 PHE CB . 53412 1 258 . 1 . 1 68 68 PHE N N 15 118.035 0.090 . 1 . . . . . 153 PHE N . 53412 1 259 . 1 . 1 69 69 ARG H H 1 8.489 0.005 . 1 . . . . . 154 ARG H . 53412 1 260 . 1 . 1 69 69 ARG C C 13 175.846 0.000 . 1 . . . . . 154 ARG C . 53412 1 261 . 1 . 1 69 69 ARG CA C 13 57.954 0.080 . 1 . . . . . 154 ARG CA . 53412 1 262 . 1 . 1 69 69 ARG CB C 13 30.813 0.058 . 1 . . . . . 154 ARG CB . 53412 1 263 . 1 . 1 69 69 ARG N N 15 118.804 0.004 . 1 . . . . . 154 ARG N . 53412 1 264 . 1 . 1 70 70 SER H H 1 7.679 0.005 . 1 . . . . . 155 SER H . 53412 1 265 . 1 . 1 70 70 SER C C 13 172.895 0.033 . 1 . . . . . 155 SER C . 53412 1 266 . 1 . 1 70 70 SER CA C 13 55.906 0.001 . 1 . . . . . 155 SER CA . 53412 1 267 . 1 . 1 70 70 SER CB C 13 67.156 0.032 . 1 . . . . . 155 SER CB . 53412 1 268 . 1 . 1 70 70 SER N N 15 108.754 0.081 . 1 . . . . . 155 SER N . 53412 1 269 . 1 . 1 71 71 TYR H H 1 7.971 0.004 . 1 . . . . . 156 TYR H . 53412 1 270 . 1 . 1 71 71 TYR C C 13 176.566 0.000 . 1 . . . . . 156 TYR C . 53412 1 271 . 1 . 1 71 71 TYR CA C 13 61.445 0.063 . 1 . . . . . 156 TYR CA . 53412 1 272 . 1 . 1 71 71 TYR CB C 13 37.908 0.016 . 1 . . . . . 156 TYR CB . 53412 1 273 . 1 . 1 71 71 TYR N N 15 123.331 0.045 . 1 . . . . . 156 TYR N . 53412 1 274 . 1 . 1 72 72 SER H H 1 8.217 0.002 . 1 . . . . . 157 SER H . 53412 1 275 . 1 . 1 72 72 SER C C 13 176.727 0.000 . 1 . . . . . 157 SER C . 53412 1 276 . 1 . 1 72 72 SER CA C 13 61.429 0.095 . 1 . . . . . 157 SER CA . 53412 1 277 . 1 . 1 72 72 SER CB C 13 62.312 0.004 . 1 . . . . . 157 SER CB . 53412 1 278 . 1 . 1 72 72 SER N N 15 112.099 0.044 . 1 . . . . . 157 SER N . 53412 1 279 . 1 . 1 73 73 ASP H H 1 7.187 0.003 . 1 . . . . . 158 ASP H . 53412 1 280 . 1 . 1 73 73 ASP C C 13 175.39 0.000 . 1 . . . . . 158 ASP C . 53412 1 281 . 1 . 1 73 73 ASP CA C 13 56.888 0.001 . 1 . . . . . 158 ASP CA . 53412 1 282 . 1 . 1 73 73 ASP CB C 13 41.343 0.035 . 1 . . . . . 158 ASP CB . 53412 1 283 . 1 . 1 73 73 ASP N N 15 122.615 0.061 . 1 . . . . . 158 ASP N . 53412 1 284 . 1 . 1 74 74 MET H H 1 6.663 0.002 . 1 . . . . . 159 MET H . 53412 1 285 . 1 . 1 74 74 MET C C 13 177.267 0.000 . 1 . . . . . 159 MET C . 53412 1 286 . 1 . 1 74 74 MET CA C 13 58.308 0.028 . 1 . . . . . 159 MET CA . 53412 1 287 . 1 . 1 74 74 MET CB C 13 32.53 0.032 . 1 . . . . . 159 MET CB . 53412 1 288 . 1 . 1 74 74 MET N N 15 118.875 0.019 . 1 . . . . . 159 MET N . 53412 1 289 . 1 . 1 75 75 LYS H H 1 8.125 0.003 . 1 . . . . . 160 LYS H . 53412 1 290 . 1 . 1 75 75 LYS C C 13 177.679 0.000 . 1 . . . . . 160 LYS C . 53412 1 291 . 1 . 1 75 75 LYS CA C 13 57.633 0.041 . 1 . . . . . 160 LYS CA . 53412 1 292 . 1 . 1 75 75 LYS CB C 13 31.481 0.006 . 1 . . . . . 160 LYS CB . 53412 1 293 . 1 . 1 75 75 LYS N N 15 117.799 0.027 . 1 . . . . . 160 LYS N . 53412 1 294 . 1 . 1 76 76 ARG H H 1 7.495 0.003 . 1 . . . . . 161 ARG H . 53412 1 295 . 1 . 1 76 76 ARG C C 13 178.206 0.000 . 1 . . . . . 161 ARG C . 53412 1 296 . 1 . 1 76 76 ARG CA C 13 59.506 0.031 . 1 . . . . . 161 ARG CA . 53412 1 297 . 1 . 1 76 76 ARG CB C 13 29.367 0.009 . 1 . . . . . 161 ARG CB . 53412 1 298 . 1 . 1 76 76 ARG N N 15 119.929 0.030 . 1 . . . . . 161 ARG N . 53412 1 299 . 1 . 1 77 77 ALA H H 1 7.355 0.001 . 1 . . . . . 162 ALA H . 53412 1 300 . 1 . 1 77 77 ALA C C 13 178.909 0.000 . 1 . . . . . 162 ALA C . 53412 1 301 . 1 . 1 77 77 ALA CA C 13 55.467 0.032 . 1 . . . . . 162 ALA CA . 53412 1 302 . 1 . 1 77 77 ALA CB C 13 18.852 0.021 . 1 . . . . . 162 ALA CB . 53412 1 303 . 1 . 1 77 77 ALA N N 15 120.754 0.030 . 1 . . . . . 162 ALA N . 53412 1 304 . 1 . 1 78 78 LEU H H 1 7.724 0.002 . 1 . . . . . 163 LEU H . 53412 1 305 . 1 . 1 78 78 LEU C C 13 178.638 0.000 . 1 . . . . . 163 LEU C . 53412 1 306 . 1 . 1 78 78 LEU CA C 13 58.415 0.006 . 1 . . . . . 163 LEU CA . 53412 1 307 . 1 . 1 78 78 LEU CB C 13 42.418 0.046 . 1 . . . . . 163 LEU CB . 53412 1 308 . 1 . 1 78 78 LEU N N 15 118.052 0.025 . 1 . . . . . 163 LEU N . 53412 1 309 . 1 . 1 79 79 ASP H H 1 8.083 0.002 . 1 . . . . . 164 ASP H . 53412 1 310 . 1 . 1 79 79 ASP C C 13 178.396 0.000 . 1 . . . . . 164 ASP C . 53412 1 311 . 1 . 1 79 79 ASP CA C 13 56.805 0.065 . 1 . . . . . 164 ASP CA . 53412 1 312 . 1 . 1 79 79 ASP CB C 13 41.289 0.001 . 1 . . . . . 164 ASP CB . 53412 1 313 . 1 . 1 79 79 ASP N N 15 116.185 0.025 . 1 . . . . . 164 ASP N . 53412 1 314 . 1 . 1 80 80 LYS H H 1 8.173 0.004 . 1 . . . . . 165 LYS H . 53412 1 315 . 1 . 1 80 80 LYS C C 13 178.411 0.000 . 1 . . . . . 165 LYS C . 53412 1 316 . 1 . 1 80 80 LYS CA C 13 57.207 0.053 . 1 . . . . . 165 LYS CA . 53412 1 317 . 1 . 1 80 80 LYS CB C 13 33.806 0.068 . 1 . . . . . 165 LYS CB . 53412 1 318 . 1 . 1 80 80 LYS N N 15 114.503 0.037 . 1 . . . . . 165 LYS N . 53412 1 319 . 1 . 1 81 81 LEU H H 1 8.328 0.004 . 1 . . . . . 166 LEU H . 53412 1 320 . 1 . 1 81 81 LEU C C 13 178.604 0.000 . 1 . . . . . 166 LEU C . 53412 1 321 . 1 . 1 81 81 LEU CA C 13 54.191 0.000 . 1 . . . . . 166 LEU CA . 53412 1 322 . 1 . 1 81 81 LEU CB C 13 41.748 0.033 . 1 . . . . . 166 LEU CB . 53412 1 323 . 1 . 1 81 81 LEU N N 15 114.314 0.041 . 1 . . . . . 166 LEU N . 53412 1 324 . 1 . 1 82 82 ASP H H 1 7.068 0.002 . 1 . . . . . 167 ASP H . 53412 1 325 . 1 . 1 82 82 ASP C C 13 177.553 0.014 . 1 . . . . . 167 ASP C . 53412 1 326 . 1 . 1 82 82 ASP CA C 13 56.906 0.034 . 1 . . . . . 167 ASP CA . 53412 1 327 . 1 . 1 82 82 ASP CB C 13 41.386 0.024 . 1 . . . . . 167 ASP CB . 53412 1 328 . 1 . 1 82 82 ASP N N 15 121.249 0.027 . 1 . . . . . 167 ASP N . 53412 1 329 . 1 . 1 83 83 GLY H H 1 7.894 0.004 . 1 . . . . . 168 GLY H . 53412 1 330 . 1 . 1 83 83 GLY C C 13 174.401 0.000 . 1 . . . . . 168 GLY C . 53412 1 331 . 1 . 1 83 83 GLY CA C 13 46.187 0.009 . 1 . . . . . 168 GLY CA . 53412 1 332 . 1 . 1 83 83 GLY N N 15 114.698 0.036 . 1 . . . . . 168 GLY N . 53412 1 333 . 1 . 1 84 84 THR H H 1 7.364 0.004 . 1 . . . . . 169 THR H . 53412 1 334 . 1 . 1 84 84 THR C C 13 172.743 0.043 . 1 . . . . . 169 THR C . 53412 1 335 . 1 . 1 84 84 THR CA C 13 63.992 0.004 . 1 . . . . . 169 THR CA . 53412 1 336 . 1 . 1 84 84 THR CB C 13 69.911 0.016 . 1 . . . . . 169 THR CB . 53412 1 337 . 1 . 1 84 84 THR N N 15 115.429 0.041 . 1 . . . . . 169 THR N . 53412 1 338 . 1 . 1 85 85 GLU H H 1 8.388 0.001 . 1 . . . . . 170 GLU H . 53412 1 339 . 1 . 1 85 85 GLU C C 13 175.825 0.152 . 1 . . . . . 170 GLU C . 53412 1 340 . 1 . 1 85 85 GLU CA C 13 56.565 0.002 . 1 . . . . . 170 GLU CA . 53412 1 341 . 1 . 1 85 85 GLU CB C 13 30.348 0.063 . 1 . . . . . 170 GLU CB . 53412 1 342 . 1 . 1 85 85 GLU N N 15 124.493 0.015 . 1 . . . . . 170 GLU N . 53412 1 343 . 1 . 1 86 86 ILE H H 1 8.359 0.003 . 1 . . . . . 171 ILE H . 53412 1 344 . 1 . 1 86 86 ILE C C 13 176.443 0.000 . 1 . . . . . 171 ILE C . 53412 1 345 . 1 . 1 86 86 ILE CA C 13 61.489 0.015 . 1 . . . . . 171 ILE CA . 53412 1 346 . 1 . 1 86 86 ILE CB C 13 39.265 0.038 . 1 . . . . . 171 ILE CB . 53412 1 347 . 1 . 1 86 86 ILE N N 15 125.966 0.017 . 1 . . . . . 171 ILE N . 53412 1 348 . 1 . 1 87 87 ASN H H 1 9.376 0.005 . 1 . . . . . 172 ASN H . 53412 1 349 . 1 . 1 87 87 ASN C C 13 175.304 0.003 . 1 . . . . . 172 ASN C . 53412 1 350 . 1 . 1 87 87 ASN CA C 13 54.22 0.045 . 1 . . . . . 172 ASN CA . 53412 1 351 . 1 . 1 87 87 ASN CB C 13 37.317 0.087 . 1 . . . . . 172 ASN CB . 53412 1 352 . 1 . 1 87 87 ASN N N 15 126.584 0.035 . 1 . . . . . 172 ASN N . 53412 1 353 . 1 . 1 88 88 GLY H H 1 8.698 0.006 . 1 . . . . . 173 GLY H . 53412 1 354 . 1 . 1 88 88 GLY C C 13 173.648 0.037 . 1 . . . . . 173 GLY C . 53412 1 355 . 1 . 1 88 88 GLY CA C 13 45.758 0.009 . 1 . . . . . 173 GLY CA . 53412 1 356 . 1 . 1 88 88 GLY N N 15 103.062 0.126 . 1 . . . . . 173 GLY N . 53412 1 357 . 1 . 1 89 89 ARG H H 1 7.319 0.002 . 1 . . . . . 174 ARG H . 53412 1 358 . 1 . 1 89 89 ARG C C 13 174.741 0.112 . 1 . . . . . 174 ARG C . 53412 1 359 . 1 . 1 89 89 ARG CA C 13 54.429 0.045 . 1 . . . . . 174 ARG CA . 53412 1 360 . 1 . 1 89 89 ARG CB C 13 33.653 0.028 . 1 . . . . . 174 ARG CB . 53412 1 361 . 1 . 1 89 89 ARG N N 15 119.199 0.024 . 1 . . . . . 174 ARG N . 53412 1 362 . 1 . 1 90 90 ASN H H 1 8.555 0.003 . 1 . . . . . 175 ASN H . 53412 1 363 . 1 . 1 90 90 ASN C C 13 176.443 0.000 . 1 . . . . . 175 ASN C . 53412 1 364 . 1 . 1 90 90 ASN CA C 13 53.715 0.163 . 1 . . . . . 175 ASN CA . 53412 1 365 . 1 . 1 90 90 ASN CB C 13 38.388 0.029 . 1 . . . . . 175 ASN CB . 53412 1 366 . 1 . 1 90 90 ASN N N 15 121.957 0.025 . 1 . . . . . 175 ASN N . 53412 1 367 . 1 . 1 91 91 ILE H H 1 8.39 0.004 . 1 . . . . . 176 ILE H . 53412 1 368 . 1 . 1 91 91 ILE C C 13 175.038 0.000 . 1 . . . . . 176 ILE C . 53412 1 369 . 1 . 1 91 91 ILE CA C 13 61.727 0.062 . 1 . . . . . 176 ILE CA . 53412 1 370 . 1 . 1 91 91 ILE CB C 13 38.653 0.086 . 1 . . . . . 176 ILE CB . 53412 1 371 . 1 . 1 91 91 ILE N N 15 122.045 0.068 . 1 . . . . . 176 ILE N . 53412 1 372 . 1 . 1 92 92 ARG H H 1 7.954 0.007 . 1 . . . . . 177 ARG H . 53412 1 373 . 1 . 1 92 92 ARG C C 13 174.696 0.088 . 1 . . . . . 177 ARG C . 53412 1 374 . 1 . 1 92 92 ARG CA C 13 53.958 0.076 . 1 . . . . . 177 ARG CA . 53412 1 375 . 1 . 1 92 92 ARG CB C 13 33.092 0.078 . 1 . . . . . 177 ARG CB . 53412 1 376 . 1 . 1 92 92 ARG N N 15 121.28 0.035 . 1 . . . . . 177 ARG N . 53412 1 377 . 1 . 1 93 93 LEU H H 1 8.579 0.003 . 1 . . . . . 178 LEU H . 53412 1 378 . 1 . 1 93 93 LEU C C 13 175.641 0.000 . 1 . . . . . 178 LEU C . 53412 1 379 . 1 . 1 93 93 LEU CA C 13 52.998 0.059 . 1 . . . . . 178 LEU CA . 53412 1 380 . 1 . 1 93 93 LEU CB C 13 44.599 0.031 . 1 . . . . . 178 LEU CB . 53412 1 381 . 1 . 1 93 93 LEU N N 15 124.046 0.027 . 1 . . . . . 178 LEU N . 53412 1 382 . 1 . 1 94 94 ILE H H 1 8.894 0.004 . 1 . . . . . 179 ILE H . 53412 1 383 . 1 . 1 94 94 ILE C C 13 175.555 0.006 . 1 . . . . . 179 ILE C . 53412 1 384 . 1 . 1 94 94 ILE CA C 13 59.227 0.032 . 1 . . . . . 179 ILE CA . 53412 1 385 . 1 . 1 94 94 ILE CB C 13 41.526 0.112 . 1 . . . . . 179 ILE CB . 53412 1 386 . 1 . 1 94 94 ILE N N 15 121.644 0.025 . 1 . . . . . 179 ILE N . 53412 1 387 . 1 . 1 95 95 GLU H H 1 8.896 0.002 . 1 . . . . . 180 GLU H . 53412 1 388 . 1 . 1 95 95 GLU C C 13 175.831 0.024 . 1 . . . . . 180 GLU C . 53412 1 389 . 1 . 1 95 95 GLU CA C 13 57.397 0.033 . 1 . . . . . 180 GLU CA . 53412 1 390 . 1 . 1 95 95 GLU CB C 13 30.382 0.015 . 1 . . . . . 180 GLU CB . 53412 1 391 . 1 . 1 95 95 GLU N N 15 127.216 0.019 . 1 . . . . . 180 GLU N . 53412 1 392 . 1 . 1 96 96 ASP H H 1 8.153 0.003 . 1 . . . . . 181 ASP H . 53412 1 393 . 1 . 1 96 96 ASP C C 13 175.428 0.108 . 1 . . . . . 181 ASP C . 53412 1 394 . 1 . 1 96 96 ASP CA C 13 54.153 0.014 . 1 . . . . . 181 ASP CA . 53412 1 395 . 1 . 1 96 96 ASP CB C 13 41.874 0.014 . 1 . . . . . 181 ASP CB . 53412 1 396 . 1 . 1 96 96 ASP N N 15 127.07 0.038 . 1 . . . . . 181 ASP N . 53412 1 397 . 1 . 1 97 97 LYS H H 1 8.025 0.002 . 1 . . . . . 182 LYS H . 53412 1 398 . 1 . 1 97 97 LYS C C 13 174.062 0.000 . 1 . . . . . 182 LYS C . 53412 1 399 . 1 . 1 97 97 LYS CA C 13 54.199 0.000 . 1 . . . . . 182 LYS CA . 53412 1 400 . 1 . 1 97 97 LYS CB C 13 32.637 0.000 . 1 . . . . . 182 LYS CB . 53412 1 401 . 1 . 1 97 97 LYS N N 15 124.065 0.018 . 1 . . . . . 182 LYS N . 53412 1 402 . 1 . 1 98 98 PRO C C 13 177.155 0.000 . 1 . . . . . 183 PRO C . 53412 1 403 . 1 . 1 98 98 PRO CA C 13 63.182 0.000 . 1 . . . . . 183 PRO CA . 53412 1 404 . 1 . 1 98 98 PRO CB C 13 32.042 0.000 . 1 . . . . . 183 PRO CB . 53412 1 405 . 1 . 1 99 99 ARG H H 1 8.547 0.002 . 1 . . . . . 184 ARG H . 53412 1 406 . 1 . 1 99 99 ARG C C 13 176.664 0.094 . 1 . . . . . 184 ARG C . 53412 1 407 . 1 . 1 99 99 ARG CA C 13 56.202 0.000 . 1 . . . . . 184 ARG CA . 53412 1 408 . 1 . 1 99 99 ARG CB C 13 30.667 0.003 . 1 . . . . . 184 ARG CB . 53412 1 409 . 1 . 1 99 99 ARG N N 15 121.835 0.015 . 1 . . . . . 184 ARG N . 53412 1 410 . 1 . 1 100 100 THR H H 1 8.038 0.002 . 1 . . . . . 185 THR H . 53412 1 411 . 1 . 1 100 100 THR C C 13 174.296 0.000 . 1 . . . . . 185 THR C . 53412 1 412 . 1 . 1 100 100 THR CA C 13 61.563 0.045 . 1 . . . . . 185 THR CA . 53412 1 413 . 1 . 1 100 100 THR CB C 13 69.722 0.012 . 1 . . . . . 185 THR CB . 53412 1 414 . 1 . 1 100 100 THR N N 15 114.255 0.026 . 1 . . . . . 185 THR N . 53412 1 415 . 1 . 1 101 101 SER H H 1 8.172 0.003 . 1 . . . . . 186 SER H . 53412 1 416 . 1 . 1 101 101 SER C C 13 174.187 0.000 . 1 . . . . . 186 SER C . 53412 1 417 . 1 . 1 101 101 SER CA C 13 58.22 0.085 . 1 . . . . . 186 SER CA . 53412 1 418 . 1 . 1 101 101 SER CB C 13 63.816 0.042 . 1 . . . . . 186 SER CB . 53412 1 419 . 1 . 1 101 101 SER N N 15 117.725 0.053 . 1 . . . . . 186 SER N . 53412 1 420 . 1 . 1 102 102 HIS H H 1 8.282 0.003 . 1 . . . . . 187 HIS H . 53412 1 421 . 1 . 1 102 102 HIS C C 13 173.984 0.001 . 1 . . . . . 187 HIS C . 53412 1 422 . 1 . 1 102 102 HIS CA C 13 55.81 0.000 . 1 . . . . . 187 HIS CA . 53412 1 423 . 1 . 1 102 102 HIS CB C 13 29.848 0.017 . 1 . . . . . 187 HIS CB . 53412 1 424 . 1 . 1 102 102 HIS N N 15 121.144 0.024 . 1 . . . . . 187 HIS N . 53412 1 425 . 1 . 1 103 103 ARG H H 1 7.972 0.002 . 1 . . . . . 188 ARG H . 53412 1 426 . 1 . 1 103 103 ARG C C 13 180.964 0.000 . 1 . . . . . 188 ARG C . 53412 1 427 . 1 . 1 103 103 ARG CA C 13 57.591 0.000 . 1 . . . . . 188 ARG CA . 53412 1 428 . 1 . 1 103 103 ARG CB C 13 31.211 0.000 . 1 . . . . . 188 ARG CB . 53412 1 429 . 1 . 1 103 103 ARG N N 15 127.451 0.010 . 1 . . . . . 188 ARG N . 53412 1 stop_ save_