data_50968 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 50968 _Entry.Title ; KR-12 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2021-06-11 _Entry.Accession_date 2021-06-11 _Entry.Last_release_date 2021-06-11 _Entry.Original_release_date 2021-06-11 _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 ; Solution state of KR-12 in H2O (8.3% D2O for locking) at pH = 5.5. KR-12 is a 12-residue fragment of human host defence peptide LL-37. ; _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 Nils Preusske . . . 0000-0001-7887-6203 50968 2 Frank Sonnichsen . D. . 0000-0002-4539-3755 50968 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Otto Diels Institute for Organic Chemistry at Kiel University' . 50968 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 50968 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 51 50968 '1H chemical shifts' 91 50968 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 . . 2021-11-07 2021-06-11 update BMRB 'update entry citation' 50968 1 . . 2021-10-07 2021-06-11 original author 'original release' 50968 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 50978 ; TC-KKA. The design of AMTC31-6 is based on the peptide KR-12 which was fused N-terminally to the residues 2-20 of the Trp-cage variant TC-KKA. ; 50968 BMRB 50979 'Helix19-6. Helix19-6 is a peptide comprising residues 1-19 of AMTC31-6 (i.e. the alpha helix of AMTC31-6).' 50968 BMRB 50980 ; AMTC31-6. The design of AMTC31-6 is based on the peptide KR-12 which is fused N-terminally to the residues 2-20 of the Trp-cage variant TC-KKA. ; 50968 BMRB 50981 'AMTC26-4. AMTC26-4 is an N-terminally truncated version of AMTC31-6.' 50968 BMRB 50982 'AMTC27-6. AMTC27-6 was designed de novo using the Trp-cage loop of TC-KKA to stabilize its alpha-helix.' 50968 BMRB 50983 'AMTC24-5. AMTC24-5 is a truncated version of AMTC27-6.' 50968 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 50968 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 34613690 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Designed Trp-Cage Proteins with Antimicrobial Activity and Enhanced Stability ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full Biochemistry _Citation.Journal_volume 60 _Citation.Journal_issue 42 _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 3187 _Citation.Page_last 3199 _Citation.Year 2021 _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 Nils Preusske . . . . 50968 1 2 Matthias Lipfert . . . . 50968 1 3 Sven Rothemund . . . . 50968 1 4 Matthias Leippe . . . . 50968 1 5 Frank Sonnichsen . D. . . 50968 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID Trp-cage 50968 1 antimicrobial 50968 1 peptide 50968 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 50968 _Assembly.ID 1 _Assembly.Name KR-12 _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 KR-12 1 $entity_1 . . yes native no no . . . 50968 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 50968 _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 ; KRIVQRIKDFLRX ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 'amidated C-terminus' _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'KR-12 has limited bactericidal activity.' 50968 1 'KR-12 is an C-terminally amidated fragment of human cathelicidin LL-37.' 50968 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 . LYS . 50968 1 2 . ARG . 50968 1 3 . ILE . 50968 1 4 . VAL . 50968 1 5 . GLN . 50968 1 6 . ARG . 50968 1 7 . ILE . 50968 1 8 . LYS . 50968 1 9 . ASP . 50968 1 10 . PHE . 50968 1 11 . LEU . 50968 1 12 . ARG . 50968 1 13 . NH2 . 50968 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 . LYS 1 1 50968 1 . ARG 2 2 50968 1 . ILE 3 3 50968 1 . VAL 4 4 50968 1 . GLN 5 5 50968 1 . ARG 6 6 50968 1 . ILE 7 7 50968 1 . LYS 8 8 50968 1 . ASP 9 9 50968 1 . PHE 10 10 50968 1 . LEU 11 11 50968 1 . ARG 12 12 50968 1 . NH2 13 13 50968 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 50968 _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 . . . . . . . . . . . . 'KR-12 is a C-terminally amidated fragment of the human cathelicidin LL-37' 50968 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 50968 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . 'Fmoc-based solid phase peptide synthesis' 50968 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 50968 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2020-07-10 _Chem_comp.Modified_date 2020-07-10 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.Atom_nomenclature_source . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _Chem_comp.Mon_nstd_flag no _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID . _Chem_comp.Std_deriv_one_letter_code . _Chem_comp.Std_deriv_three_letter_code . _Chem_comp.Std_deriv_BMRB_code . _Chem_comp.Std_deriv_PDB_code . _Chem_comp.Std_deriv_chem_comp_name . _Chem_comp.Synonyms . _Chem_comp.Formal_charge 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _Chem_comp.Formula_mono_iso_wt_nat . _Chem_comp.Formula_mono_iso_wt_13C . _Chem_comp.Formula_mono_iso_wt_15N . _Chem_comp.Formula_mono_iso_wt_13C_15N . _Chem_comp.Image_file_name . _Chem_comp.Image_file_format . _Chem_comp.Topo_file_name . _Chem_comp.Topo_file_format . _Chem_comp.Struct_file_name . _Chem_comp.Struct_file_format . _Chem_comp.Stereochem_param_file_name . _Chem_comp.Stereochem_param_file_format . _Chem_comp.Model_details . _Chem_comp.Model_erf . _Chem_comp.Model_source . _Chem_comp.Model_coordinates_details . _Chem_comp.Model_coordinates_missing_flag no _Chem_comp.Ideal_coordinates_details 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 50968 NH2 N SMILES ACDLabs 10.04 50968 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 50968 NH2 [NH2] SMILES CACTVS 3.341 50968 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 50968 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 50968 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 50968 NH2 stop_ loop_ _Chem_comp_identifier.Identifier _Chem_comp_identifier.Type _Chem_comp_identifier.Program _Chem_comp_identifier.Program_version _Chem_comp_identifier.Entry_ID _Chem_comp_identifier.Comp_ID ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 50968 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 N N . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 50968 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 N N . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 50968 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 N N . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 50968 NH2 stop_ loop_ _Chem_comp_bond.ID _Chem_comp_bond.Type _Chem_comp_bond.Value_order _Chem_comp_bond.Atom_ID_1 _Chem_comp_bond.Atom_ID_2 _Chem_comp_bond.Aromatic_flag _Chem_comp_bond.Stereo_config _Chem_comp_bond.Ordinal _Chem_comp_bond.Details _Chem_comp_bond.Entry_ID _Chem_comp_bond.Comp_ID 1 . SING N HN1 N N 1 . 50968 NH2 2 . SING N HN2 N N 2 . 50968 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 50968 _Sample.ID 1 _Sample.Name KR-12 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'Sample was adjusted to pH = 5.5 +/- 0.1 using NaOH.' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '92% H2O/8% 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 KR-12 'natural abundance' . . 1 $entity_1 . . 401 . . uM 40.1 . . . 50968 1 2 DSS 'natural abundance' . . . . . . 7.6 . . uM 0.76 . . . 50968 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 50968 _Sample_condition_list.ID 1 _Sample_condition_list.Name KR-12 _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 5.5 0.1 pH 50968 1 pressure 1 . atm 50968 1 temperature 298 1 K 50968 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 50968 _Software.ID 1 _Software.Type . _Software.Name NMRViewJ _Software.Version 9.2.0-b24 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 50968 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 50968 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.0.6 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 50968 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 50968 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AV II' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE II' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength '600.1 MHz' 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 50968 _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 '1D 1H' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50968 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50968 1 3 '2D DQF-COSY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50968 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50968 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 50968 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 50968 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name KR-12 _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 . . . . . 50968 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 50968 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 50968 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name KR-12 _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 2 '2D 1H-1H TOCSY' . . . 50968 1 3 '2D DQF-COSY' . . . 50968 1 4 '2D 1H-1H NOESY' . . . 50968 1 5 '2D 1H-13C HSQC' . . . 50968 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 . . 50968 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 1 1 LYS HA H 1 3.9461 0.0000 . 1 . . . . . 1 LYS HA . 50968 1 2 . 1 . 1 1 1 LYS HB2 H 1 1.8615 0.0000 . 2 . . . . . 1 LYS HB2 . 50968 1 3 . 1 . 1 1 1 LYS HG2 H 1 1.4164 0.0000 . 2 . . . . . 1 LYS HG2 . 50968 1 4 . 1 . 1 1 1 LYS HD2 H 1 1.6956 0.0000 . 2 . . . . . 1 LYS HD2 . 50968 1 5 . 1 . 1 1 1 LYS HE2 H 1 2.9929 0.0000 . 2 . . . . . 1 LYS HE2 . 50968 1 6 . 1 . 1 1 1 LYS CA C 13 55.7829 0.0000 . 1 . . . . . 1 LYS CA . 50968 1 7 . 1 . 1 1 1 LYS CB C 13 33.6428 0.0000 . 1 . . . . . 1 LYS CB . 50968 1 8 . 1 . 1 1 1 LYS CG C 13 24.0939 0.0000 . 1 . . . . . 1 LYS CG . 50968 1 9 . 1 . 1 1 1 LYS CD C 13 29.3529 0.0000 . 1 . . . . . 1 LYS CD . 50968 1 10 . 1 . 1 1 1 LYS CE C 13 42.0240 0.0000 . 1 . . . . . 1 LYS CE . 50968 1 11 . 1 . 1 2 2 ARG HA H 1 4.3834 0.0000 . 1 . . . . . 2 ARG HA . 50968 1 12 . 1 . 1 2 2 ARG HB2 H 1 1.7618 0.0000 . 2 . . . . . 2 ARG HB2 . 50968 1 13 . 1 . 1 2 2 ARG HG2 H 1 1.6367 0.0000 . 2 . . . . . 2 ARG HG2 . 50968 1 14 . 1 . 1 2 2 ARG HG3 H 1 1.5551 0.0000 . 2 . . . . . 2 ARG HG3 . 50968 1 15 . 1 . 1 2 2 ARG HD2 H 1 3.1925 0.0000 . 2 . . . . . 2 ARG HD2 . 50968 1 16 . 1 . 1 2 2 ARG CA C 13 56.0932 0.0000 . 1 . . . . . 2 ARG CA . 50968 1 17 . 1 . 1 2 2 ARG CB C 13 30.8613 0.0000 . 1 . . . . . 2 ARG CB . 50968 1 18 . 1 . 1 2 2 ARG CG C 13 27.2942 0.0000 . 1 . . . . . 2 ARG CG . 50968 1 19 . 1 . 1 2 2 ARG CD C 13 43.4085 0.0000 . 1 . . . . . 2 ARG CD . 50968 1 20 . 1 . 1 3 3 ILE H H 1 8.4896 0.0000 . 1 . . . . . 3 ILE H . 50968 1 21 . 1 . 1 3 3 ILE HA H 1 4.1837 0.0000 . 1 . . . . . 3 ILE HA . 50968 1 22 . 1 . 1 3 3 ILE HB H 1 1.8258 0.0000 . 1 . . . . . 3 ILE HB . 50968 1 23 . 1 . 1 3 3 ILE HG12 H 1 1.4878 0.0000 . 2 . . . . . 3 ILE HG12 . 50968 1 24 . 1 . 1 3 3 ILE HG13 H 1 1.1897 0.0000 . 2 . . . . . 3 ILE HG13 . 50968 1 25 . 1 . 1 3 3 ILE HG21 H 1 0.8663 0.0000 . 1 . . . . . 3 ILE HG21 . 50968 1 26 . 1 . 1 3 3 ILE HG22 H 1 0.8663 0.0000 . 1 . . . . . 3 ILE HG21 . 50968 1 27 . 1 . 1 3 3 ILE HG23 H 1 0.8663 0.0000 . 1 . . . . . 3 ILE HG21 . 50968 1 28 . 1 . 1 3 3 ILE HD11 H 1 0.8493 0.0000 . 1 . . . . . 3 ILE HD11 . 50968 1 29 . 1 . 1 3 3 ILE HD12 H 1 0.8493 0.0000 . 1 . . . . . 3 ILE HD11 . 50968 1 30 . 1 . 1 3 3 ILE HD13 H 1 0.8493 0.0000 . 1 . . . . . 3 ILE HD11 . 50968 1 31 . 1 . 1 3 3 ILE CA C 13 60.8306 0.0000 . 1 . . . . . 3 ILE CA . 50968 1 32 . 1 . 1 3 3 ILE CB C 13 38.7295 0.0000 . 1 . . . . . 3 ILE CB . 50968 1 33 . 1 . 1 3 3 ILE CG1 C 13 27.1985 0.0000 . 1 . . . . . 3 ILE CG1 . 50968 1 34 . 1 . 1 3 3 ILE CG2 C 13 17.4158 0.0000 . 1 . . . . . 3 ILE CG2 . 50968 1 35 . 1 . 1 3 3 ILE CD1 C 13 12.7233 0.0000 . 1 . . . . . 3 ILE CD1 . 50968 1 36 . 1 . 1 4 4 VAL H H 1 8.3664 0.0000 . 1 . . . . . 4 VAL H . 50968 1 37 . 1 . 1 4 4 VAL HA H 1 4.0890 0.0000 . 1 . . . . . 4 VAL HA . 50968 1 38 . 1 . 1 4 4 VAL HB H 1 2.0068 0.0000 . 1 . . . . . 4 VAL HB . 50968 1 39 . 1 . 1 4 4 VAL HG11 H 1 0.9180 0.0000 . 2 . . . . . 4 VAL HG11 . 50968 1 40 . 1 . 1 4 4 VAL HG12 H 1 0.9180 0.0000 . 2 . . . . . 4 VAL HG11 . 50968 1 41 . 1 . 1 4 4 VAL HG13 H 1 0.9180 0.0000 . 2 . . . . . 4 VAL HG11 . 50968 1 42 . 1 . 1 4 4 VAL HG21 H 1 0.8961 0.0000 . 2 . . . . . 4 VAL HG21 . 50968 1 43 . 1 . 1 4 4 VAL HG22 H 1 0.8961 0.0000 . 2 . . . . . 4 VAL HG21 . 50968 1 44 . 1 . 1 4 4 VAL HG23 H 1 0.8961 0.0000 . 2 . . . . . 4 VAL HG21 . 50968 1 45 . 1 . 1 4 4 VAL CA C 13 62.2844 0.0000 . 1 . . . . . 4 VAL CA . 50968 1 46 . 1 . 1 4 4 VAL CB C 13 32.9225 0.0000 . 1 . . . . . 4 VAL CB . 50968 1 47 . 1 . 1 4 4 VAL CG1 C 13 20.7114 0.0000 . 2 . . . . . 4 VAL CG1 . 50968 1 48 . 1 . 1 4 4 VAL CG2 C 13 21.0169 0.0000 . 2 . . . . . 4 VAL CG2 . 50968 1 49 . 1 . 1 5 5 GLN H H 1 8.5121 0.0000 . 1 . . . . . 5 GLN H . 50968 1 50 . 1 . 1 5 5 GLN HA H 1 4.3411 0.0000 . 1 . . . . . 5 GLN HA . 50968 1 51 . 1 . 1 5 5 GLN HB2 H 1 2.0468 0.0000 . 2 . . . . . 5 GLN HB2 . 50968 1 52 . 1 . 1 5 5 GLN HB3 H 1 1.9515 0.0000 . 2 . . . . . 5 GLN HB3 . 50968 1 53 . 1 . 1 5 5 GLN HG2 H 1 2.3367 0.0000 . 2 . . . . . 5 GLN HG2 . 50968 1 54 . 1 . 1 5 5 GLN HE21 H 1 7.5366 0.0000 . 2 . . . . . 5 GLN HE21 . 50968 1 55 . 1 . 1 5 5 GLN HE22 H 1 6.8922 0.0000 . 2 . . . . . 5 GLN HE22 . 50968 1 56 . 1 . 1 5 5 GLN CA C 13 55.8646 0.0000 . 1 . . . . . 5 GLN CA . 50968 1 57 . 1 . 1 5 5 GLN CB C 13 29.8302 0.0000 . 1 . . . . . 5 GLN CB . 50968 1 58 . 1 . 1 5 5 GLN CG C 13 33.7470 0.0000 . 1 . . . . . 5 GLN CG . 50968 1 59 . 1 . 1 6 6 ARG H H 1 8.5153 0.0000 . 1 . . . . . 6 ARG H . 50968 1 60 . 1 . 1 6 6 ARG HA H 1 4.3393 0.0000 . 1 . . . . . 6 ARG HA . 50968 1 61 . 1 . 1 6 6 ARG HB2 H 1 1.8086 0.0000 . 2 . . . . . 6 ARG HB2 . 50968 1 62 . 1 . 1 6 6 ARG HB3 H 1 1.7364 0.0000 . 2 . . . . . 6 ARG HB3 . 50968 1 63 . 1 . 1 6 6 ARG HG2 H 1 1.6034 0.0000 . 2 . . . . . 6 ARG HG2 . 50968 1 64 . 1 . 1 6 6 ARG HD2 H 1 3.1758 0.0000 . 2 . . . . . 6 ARG HD2 . 50968 1 65 . 1 . 1 6 6 ARG CA C 13 55.8972 0.0000 . 1 . . . . . 6 ARG CA . 50968 1 66 . 1 . 1 6 6 ARG CB C 13 30.8409 0.0000 . 1 . . . . . 6 ARG CB . 50968 1 67 . 1 . 1 6 6 ARG CG C 13 27.3553 0.0000 . 1 . . . . . 6 ARG CG . 50968 1 68 . 1 . 1 6 6 ARG CD C 13 43.2326 0.0000 . 1 . . . . . 6 ARG CD . 50968 1 69 . 1 . 1 7 7 ILE H H 1 8.2451 0.0000 . 1 . . . . . 7 ILE H . 50968 1 70 . 1 . 1 7 7 ILE HA H 1 4.1242 0.0000 . 1 . . . . . 7 ILE HA . 50968 1 71 . 1 . 1 7 7 ILE HB H 1 1.8512 0.0000 . 1 . . . . . 7 ILE HB . 50968 1 72 . 1 . 1 7 7 ILE HG12 H 1 1.4626 0.0000 . 2 . . . . . 7 ILE HG12 . 50968 1 73 . 1 . 1 7 7 ILE HG13 H 1 1.1980 0.0000 . 2 . . . . . 7 ILE HG13 . 50968 1 74 . 1 . 1 7 7 ILE HG21 H 1 0.9073 0.0000 . 1 . . . . . 7 ILE HG21 . 50968 1 75 . 1 . 1 7 7 ILE HG22 H 1 0.9073 0.0000 . 1 . . . . . 7 ILE HG21 . 50968 1 76 . 1 . 1 7 7 ILE HG23 H 1 0.9073 0.0000 . 1 . . . . . 7 ILE HG21 . 50968 1 77 . 1 . 1 7 7 ILE HD11 H 1 0.8630 0.0000 . 1 . . . . . 7 ILE HD11 . 50968 1 78 . 1 . 1 7 7 ILE HD12 H 1 0.8630 0.0000 . 1 . . . . . 7 ILE HD11 . 50968 1 79 . 1 . 1 7 7 ILE HD13 H 1 0.8630 0.0000 . 1 . . . . . 7 ILE HD11 . 50968 1 80 . 1 . 1 7 7 ILE CA C 13 61.4513 0.0000 . 1 . . . . . 7 ILE CA . 50968 1 81 . 1 . 1 7 7 ILE CB C 13 38.7703 0.0000 . 1 . . . . . 7 ILE CB . 50968 1 82 . 1 . 1 7 7 ILE CG1 C 13 27.3757 0.0000 . 1 . . . . . 7 ILE CG1 . 50968 1 83 . 1 . 1 7 7 ILE CG2 C 13 17.5174 0.0000 . 1 . . . . . 7 ILE CG2 . 50968 1 84 . 1 . 1 7 7 ILE CD1 C 13 12.7843 0.0000 . 1 . . . . . 7 ILE CD1 . 50968 1 85 . 1 . 1 8 8 LYS H H 1 8.3562 0.0000 . 1 . . . . . 8 LYS H . 50968 1 86 . 1 . 1 8 8 LYS HA H 1 4.2089 0.0000 . 1 . . . . . 8 LYS HA . 50968 1 87 . 1 . 1 8 8 LYS HB2 H 1 1.7157 0.0000 . 2 . . . . . 8 LYS HB2 . 50968 1 88 . 1 . 1 8 8 LYS HG2 H 1 1.3651 0.0000 . 2 . . . . . 8 LYS HG2 . 50968 1 89 . 1 . 1 8 8 LYS HD2 H 1 1.6604 0.0000 . 2 . . . . . 8 LYS HD2 . 50968 1 90 . 1 . 1 8 8 LYS HE2 H 1 2.9693 0.0000 . 2 . . . . . 8 LYS HE2 . 50968 1 91 . 1 . 1 8 8 LYS CA C 13 56.7303 0.0000 . 1 . . . . . 8 LYS CA . 50968 1 92 . 1 . 1 8 8 LYS CB C 13 32.9405 0.0000 . 1 . . . . . 8 LYS CB . 50968 1 93 . 1 . 1 8 8 LYS CG C 13 24.7054 0.0000 . 1 . . . . . 8 LYS CG . 50968 1 94 . 1 . 1 8 8 LYS CD C 13 29.2306 0.0000 . 1 . . . . . 8 LYS CD . 50968 1 95 . 1 . 1 8 8 LYS CE C 13 42.2088 0.0000 . 1 . . . . . 8 LYS CE . 50968 1 96 . 1 . 1 9 9 ASP H H 1 8.1698 0.0000 . 1 . . . . . 9 ASP H . 50968 1 97 . 1 . 1 9 9 ASP HA H 1 4.5272 0.0000 . 1 . . . . . 9 ASP HA . 50968 1 98 . 1 . 1 9 9 ASP HB2 H 1 2.6327 0.0000 . 2 . . . . . 9 ASP HB2 . 50968 1 99 . 1 . 1 9 9 ASP HB3 H 1 2.5416 0.0000 . 2 . . . . . 9 ASP HB3 . 50968 1 100 . 1 . 1 9 9 ASP CA C 13 54.4517 0.0000 . 1 . . . . . 9 ASP CA . 50968 1 101 . 1 . 1 9 9 ASP CB C 13 41.2615 0.0000 . 1 . . . . . 9 ASP CB . 50968 1 102 . 1 . 1 10 10 PHE H H 1 8.1370 0.0000 . 1 . . . . . 10 PHE H . 50968 1 103 . 1 . 1 10 10 PHE HA H 1 4.5379 0.0000 . 1 . . . . . 10 PHE HA . 50968 1 104 . 1 . 1 10 10 PHE HB2 H 1 3.1328 0.0000 . 2 . . . . . 10 PHE HB2 . 50968 1 105 . 1 . 1 10 10 PHE HB3 H 1 3.0613 0.0000 . 2 . . . . . 10 PHE HB3 . 50968 1 106 . 1 . 1 10 10 PHE HD1 H 1 7.2542 0.0000 . 3 . . . . . 10 PHE HD1 . 50968 1 107 . 1 . 1 10 10 PHE HE1 H 1 7.3605 0.0000 . 3 . . . . . 10 PHE HE1 . 50968 1 108 . 1 . 1 10 10 PHE HZ H 1 7.3108 0.0000 . 1 . . . . . 10 PHE HZ . 50968 1 109 . 1 . 1 10 10 PHE CA C 13 58.2278 0.0000 . 1 . . . . . 10 PHE CA . 50968 1 110 . 1 . 1 10 10 PHE CB C 13 39.4413 0.0000 . 1 . . . . . 10 PHE CB . 50968 1 111 . 1 . 1 10 10 PHE CD1 C 13 131.8917 0.0000 . 3 . . . . . 10 PHE CD1 . 50968 1 112 . 1 . 1 10 10 PHE CE1 C 13 131.5651 0.0000 . 3 . . . . . 10 PHE CE1 . 50968 1 113 . 1 . 1 10 10 PHE CZ C 13 130.0311 0.0000 . 1 . . . . . 10 PHE CZ . 50968 1 114 . 1 . 1 11 11 LEU H H 1 8.1408 0.0000 . 1 . . . . . 11 LEU H . 50968 1 115 . 1 . 1 11 11 LEU HA H 1 4.2766 0.0000 . 1 . . . . . 11 LEU HA . 50968 1 116 . 1 . 1 11 11 LEU HB2 H 1 1.6299 0.0000 . 2 . . . . . 11 LEU HB2 . 50968 1 117 . 1 . 1 11 11 LEU HB3 H 1 1.5457 0.0000 . 2 . . . . . 11 LEU HB3 . 50968 1 118 . 1 . 1 11 11 LEU HG H 1 1.5144 0.0000 . 1 . . . . . 11 LEU HG . 50968 1 119 . 1 . 1 11 11 LEU HD11 H 1 0.9022 0.0000 . 2 . . . . . 11 LEU HD11 . 50968 1 120 . 1 . 1 11 11 LEU HD12 H 1 0.9022 0.0000 . 2 . . . . . 11 LEU HD11 . 50968 1 121 . 1 . 1 11 11 LEU HD13 H 1 0.9022 0.0000 . 2 . . . . . 11 LEU HD11 . 50968 1 122 . 1 . 1 11 11 LEU HD21 H 1 0.8578 0.0000 . 2 . . . . . 11 LEU HD21 . 50968 1 123 . 1 . 1 11 11 LEU HD22 H 1 0.8578 0.0000 . 2 . . . . . 11 LEU HD21 . 50968 1 124 . 1 . 1 11 11 LEU HD23 H 1 0.8578 0.0000 . 2 . . . . . 11 LEU HD21 . 50968 1 125 . 1 . 1 11 11 LEU CA C 13 55.5215 0.0000 . 1 . . . . . 11 LEU CA . 50968 1 126 . 1 . 1 11 11 LEU CB C 13 42.2433 0.0000 . 1 . . . . . 11 LEU CB . 50968 1 127 . 1 . 1 11 11 LEU CG C 13 27.1107 0.0000 . 1 . . . . . 11 LEU CG . 50968 1 128 . 1 . 1 11 11 LEU CD1 C 13 24.8912 0.0000 . 2 . . . . . 11 LEU CD1 . 50968 1 129 . 1 . 1 11 11 LEU CD2 C 13 23.5911 0.0000 . 2 . . . . . 11 LEU CD2 . 50968 1 130 . 1 . 1 12 12 ARG H H 1 8.1166 0.0000 . 1 . . . . . 12 ARG H . 50968 1 131 . 1 . 1 12 12 ARG HA H 1 4.2494 0.0000 . 1 . . . . . 12 ARG HA . 50968 1 132 . 1 . 1 12 12 ARG HB2 H 1 1.8657 0.0000 . 2 . . . . . 12 ARG HB2 . 50968 1 133 . 1 . 1 12 12 ARG HB3 H 1 1.7519 0.0000 . 2 . . . . . 12 ARG HB3 . 50968 1 134 . 1 . 1 12 12 ARG HG2 H 1 1.6294 0.0000 . 2 . . . . . 12 ARG HG2 . 50968 1 135 . 1 . 1 12 12 ARG HD2 H 1 3.2020 0.0000 . 2 . . . . . 12 ARG HD2 . 50968 1 136 . 1 . 1 12 12 ARG HE H 1 7.2298 0.0000 . 1 . . . . . 12 ARG HE . 50968 1 137 . 1 . 1 12 12 ARG CA C 13 55.9462 0.0000 . 1 . . . . . 12 ARG CA . 50968 1 138 . 1 . 1 12 12 ARG CB C 13 30.7060 0.0000 . 1 . . . . . 12 ARG CB . 50968 1 139 . 1 . 1 12 12 ARG CG C 13 27.3146 0.0000 . 1 . . . . . 12 ARG CG . 50968 1 140 . 1 . 1 12 12 ARG CD C 13 43.3794 0.0000 . 1 . . . . . 12 ARG CD . 50968 1 141 . 1 . 1 13 13 NH2 HN1 H 1 7.4630 0.0000 . 2 . . . . . 13 NH2 HN1 . 50968 1 142 . 1 . 1 13 13 NH2 HN2 H 1 7.1160 0.0000 . 2 . . . . . 13 NH2 HN2 . 50968 1 stop_ save_