data_6841 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6841 _Entry.Title ; Solution structure of Calmodulin-like Skin Protein C terminal domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-09-29 _Entry.Accession_date 2005-10-20 _Entry.Last_release_date 2006-06-27 _Entry.Original_release_date 2006-06-27 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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.Entry_ID 1 E. Babini . . . 6841 2 I. Bertini . . . 6841 3 F. Capozzi . . . 6841 4 E. Chirivino . . . 6841 5 C. Luchinat . . . 6841 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6841 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 64 6841 '1H chemical shifts' 427 6841 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 . . 2006-06-27 2005-09-29 original author . 6841 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2B1U 'BMRB Entry Tracking System' 6841 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6841 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16765896 _Citation.Full_citation . _Citation.Title 'A Structural and Dynamic Characterization of the EF-Hand Protein CLSP' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (Cambridge, MA, United States)' _Citation.Journal_volume 14 _Citation.Journal_issue 6 _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 1029 _Citation.Page_last 1038 _Citation.Year 2006 _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.Entry_ID _Citation_author.Citation_ID 1 E. Babini . . . 6841 1 2 I. Bertini . . . 6841 1 3 F. Capozzi . . . 6841 1 4 E. Chirivino . . . 6841 1 5 C. Luchinat . . . 6841 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Backbone dynamic' 6841 1 'Calmodulin-like skin protein' 6841 1 CLSP 6841 1 'NMR, Solution structure' 6841 1 'Protein Structure Initiative' 6841 1 PSI 6841 1 SPINE 6841 1 'Structural Genomics' 6841 1 'Structural Proteomics in Europe' 6841 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_p5 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_p5 _Assembly.Entry_ID 6841 _Assembly.ID 1 _Assembly.Name 'Calmodulin-like protein 5' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6841 1 stop_ 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 'Calmodulin-like protein 5' 1 $p5 . . . native . . . . . 6841 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 . PDB 2B1U . . . . . . 6841 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Calmodulin-like protein 5' abbreviation 6841 1 'Calmodulin-like protein 5' system 6841 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_p5 _Entity.Sf_category entity _Entity.Sf_framecode p5 _Entity.Entry_ID 6841 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Calmodulin-like protein 5' _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 ; ARAGLEDLQVAFRAFDQDGD GHITVDELRRAMAGLGQPLP QEELDAMIREADVDQDGRVN YEEFARMLAQE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 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 no PDB 2B1U . "Solution Structure Of Calmodulin-Like Skin Protein C Terminal Domain" . . . . . 100.00 71 100.00 100.00 6.44e-41 . . . . 6841 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Calmodulin-like protein 5' abbreviation 6841 1 'Calmodulin-like protein 5' common 6841 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 76 ALA . 6841 1 2 77 ARG . 6841 1 3 78 ALA . 6841 1 4 79 GLY . 6841 1 5 80 LEU . 6841 1 6 81 GLU . 6841 1 7 82 ASP . 6841 1 8 83 LEU . 6841 1 9 84 GLN . 6841 1 10 85 VAL . 6841 1 11 86 ALA . 6841 1 12 87 PHE . 6841 1 13 88 ARG . 6841 1 14 89 ALA . 6841 1 15 90 PHE . 6841 1 16 91 ASP . 6841 1 17 92 GLN . 6841 1 18 93 ASP . 6841 1 19 94 GLY . 6841 1 20 95 ASP . 6841 1 21 96 GLY . 6841 1 22 97 HIS . 6841 1 23 98 ILE . 6841 1 24 99 THR . 6841 1 25 100 VAL . 6841 1 26 101 ASP . 6841 1 27 102 GLU . 6841 1 28 103 LEU . 6841 1 29 104 ARG . 6841 1 30 105 ARG . 6841 1 31 106 ALA . 6841 1 32 107 MET . 6841 1 33 108 ALA . 6841 1 34 109 GLY . 6841 1 35 110 LEU . 6841 1 36 111 GLY . 6841 1 37 112 GLN . 6841 1 38 113 PRO . 6841 1 39 114 LEU . 6841 1 40 115 PRO . 6841 1 41 116 GLN . 6841 1 42 117 GLU . 6841 1 43 118 GLU . 6841 1 44 119 LEU . 6841 1 45 120 ASP . 6841 1 46 121 ALA . 6841 1 47 122 MET . 6841 1 48 123 ILE . 6841 1 49 124 ARG . 6841 1 50 125 GLU . 6841 1 51 126 ALA . 6841 1 52 127 ASP . 6841 1 53 128 VAL . 6841 1 54 129 ASP . 6841 1 55 130 GLN . 6841 1 56 131 ASP . 6841 1 57 132 GLY . 6841 1 58 133 ARG . 6841 1 59 134 VAL . 6841 1 60 135 ASN . 6841 1 61 136 TYR . 6841 1 62 137 GLU . 6841 1 63 138 GLU . 6841 1 64 139 PHE . 6841 1 65 140 ALA . 6841 1 66 141 ARG . 6841 1 67 142 MET . 6841 1 68 143 LEU . 6841 1 69 144 ALA . 6841 1 70 145 GLN . 6841 1 71 146 GLU . 6841 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 . ALA 1 1 6841 1 . ARG 2 2 6841 1 . ALA 3 3 6841 1 . GLY 4 4 6841 1 . LEU 5 5 6841 1 . GLU 6 6 6841 1 . ASP 7 7 6841 1 . LEU 8 8 6841 1 . GLN 9 9 6841 1 . VAL 10 10 6841 1 . ALA 11 11 6841 1 . PHE 12 12 6841 1 . ARG 13 13 6841 1 . ALA 14 14 6841 1 . PHE 15 15 6841 1 . ASP 16 16 6841 1 . GLN 17 17 6841 1 . ASP 18 18 6841 1 . GLY 19 19 6841 1 . ASP 20 20 6841 1 . GLY 21 21 6841 1 . HIS 22 22 6841 1 . ILE 23 23 6841 1 . THR 24 24 6841 1 . VAL 25 25 6841 1 . ASP 26 26 6841 1 . GLU 27 27 6841 1 . LEU 28 28 6841 1 . ARG 29 29 6841 1 . ARG 30 30 6841 1 . ALA 31 31 6841 1 . MET 32 32 6841 1 . ALA 33 33 6841 1 . GLY 34 34 6841 1 . LEU 35 35 6841 1 . GLY 36 36 6841 1 . GLN 37 37 6841 1 . PRO 38 38 6841 1 . LEU 39 39 6841 1 . PRO 40 40 6841 1 . GLN 41 41 6841 1 . GLU 42 42 6841 1 . GLU 43 43 6841 1 . LEU 44 44 6841 1 . ASP 45 45 6841 1 . ALA 46 46 6841 1 . MET 47 47 6841 1 . ILE 48 48 6841 1 . ARG 49 49 6841 1 . GLU 50 50 6841 1 . ALA 51 51 6841 1 . ASP 52 52 6841 1 . VAL 53 53 6841 1 . ASP 54 54 6841 1 . GLN 55 55 6841 1 . ASP 56 56 6841 1 . GLY 57 57 6841 1 . ARG 58 58 6841 1 . VAL 59 59 6841 1 . ASN 60 60 6841 1 . TYR 61 61 6841 1 . GLU 62 62 6841 1 . GLU 63 63 6841 1 . PHE 64 64 6841 1 . ALA 65 65 6841 1 . ARG 66 66 6841 1 . MET 67 67 6841 1 . LEU 68 68 6841 1 . ALA 69 69 6841 1 . GLN 70 70 6841 1 . GLU 71 71 6841 1 stop_ save_ #################### # Natural source # #################### save_natural_source _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source _Entity_natural_src_list.Entry_ID 6841 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $p5 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6841 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source _Entity_experimental_src_list.Entry_ID 6841 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $p5 . 'recombinant technology' . 'E. Coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6841 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6841 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'Calmodulin-like protein 5' [U-15N] . . 1 $p5 . . 2 . . mM . . . . 6841 1 2 NaCl . . . . . . . 100 . . mM . . . . 6841 1 3 H2O . . . . . . . 90 . . % . . . . 6841 1 4 D2O . . . . . . . 10 . . % . . . . 6841 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6841 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 100 . mM 6841 1 pH 6.8 . pH 6841 1 pressure 1 . atm 6841 1 temperature 298 . K 6841 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6841 _Software.ID 1 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details Bruker loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6841 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 6841 _Software.ID 2 _Software.Name CARA _Software.Version 1.2 _Software.Details 'Keller, R.' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6841 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6841 _Software.ID 3 _Software.Name CYANA _Software.Version 1.2 _Software.Details 'Herrmann, T., Guntert, P., and Wuthrich, K' loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6841 3 stop_ save_ save_AMBER _Software.Sf_category software _Software.Sf_framecode AMBER _Software.Entry_ID 6841 _Software.ID 4 _Software.Name AMBER _Software.Version 5.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6841 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6841 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6841 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker AVANCE . 500 . . . 6841 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 6841 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6841 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6841 1 3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6841 1 4 '3D 15N-separated TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6841 1 5 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6841 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6841 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6841 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6841 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6841 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '3D 15N-separated TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6841 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6841 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 Urea . . . . . ppm . . . . . . . . . . . . . 6841 1 H 1 water . . . . . ppm . . . . . . . . . . . . . 6841 1 N 15 Urea . . . . . ppm . . . . . . . . . . . . . 6841 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6841 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 $sample_1 . 6841 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 ARG HA H 1 4.252 0.001 . . . . . . . . . . 6841 1 2 . 1 1 2 2 ARG HB2 H 1 1.787 0.008 . . . . . . . . . . 6841 1 3 . 1 1 2 2 ARG HB3 H 1 1.688 0.003 . . . . . . . . . . 6841 1 4 . 1 1 2 2 ARG HG2 H 1 1.604 0.03 . . . . . . . . . . 6841 1 5 . 1 1 2 2 ARG HD2 H 1 3.124 0.004 . . . . . . . . . . 6841 1 6 . 1 1 3 3 ALA N N 15 125.356 0.2 . . . . . . . . . . 6841 1 7 . 1 1 3 3 ALA H H 1 8.354 0.002 . . . . . . . . . . 6841 1 8 . 1 1 3 3 ALA HA H 1 4.297 0.001 . . . . . . . . . . 6841 1 9 . 1 1 3 3 ALA HB1 H 1 1.264 0.003 . . . . . . . . . . 6841 1 10 . 1 1 3 3 ALA HB2 H 1 1.264 0.003 . . . . . . . . . . 6841 1 11 . 1 1 3 3 ALA HB3 H 1 1.264 0.003 . . . . . . . . . . 6841 1 12 . 1 1 4 4 GLY N N 15 108.489 0.2 . . . . . . . . . . 6841 1 13 . 1 1 4 4 GLY H H 1 8.729 0.003 . . . . . . . . . . 6841 1 14 . 1 1 4 4 GLY HA2 H 1 4.126 0.010 . . . . . . . . . . 6841 1 15 . 1 1 4 4 GLY HA3 H 1 3.841 0.002 . . . . . . . . . . 6841 1 16 . 1 1 5 5 LEU N N 15 120.983 0.2 . . . . . . . . . . 6841 1 17 . 1 1 5 5 LEU H H 1 8.407 0.001 . . . . . . . . . . 6841 1 18 . 1 1 5 5 LEU HA H 1 3.826 0.005 . . . . . . . . . . 6841 1 19 . 1 1 5 5 LEU HB2 H 1 1.623 0.003 . . . . . . . . . . 6841 1 20 . 1 1 5 5 LEU HB3 H 1 1.419 0.001 . . . . . . . . . . 6841 1 21 . 1 1 5 5 LEU HG H 1 1.398 0.009 . . . . . . . . . . 6841 1 22 . 1 1 5 5 LEU HD11 H 1 0.800 0.002 . . . . . . . . . . 6841 1 23 . 1 1 5 5 LEU HD12 H 1 0.800 0.002 . . . . . . . . . . 6841 1 24 . 1 1 5 5 LEU HD13 H 1 0.800 0.002 . . . . . . . . . . 6841 1 25 . 1 1 5 5 LEU HD21 H 1 0.734 0.001 . . . . . . . . . . 6841 1 26 . 1 1 5 5 LEU HD22 H 1 0.734 0.001 . . . . . . . . . . 6841 1 27 . 1 1 5 5 LEU HD23 H 1 0.734 0.001 . . . . . . . . . . 6841 1 28 . 1 1 6 6 GLU N N 15 117.031 0.2 . . . . . . . . . . 6841 1 29 . 1 1 6 6 GLU H H 1 8.697 0.105 . . . . . . . . . . 6841 1 30 . 1 1 6 6 GLU HA H 1 4.092 0.004 . . . . . . . . . . 6841 1 31 . 1 1 6 6 GLU HB2 H 1 1.922 0.03 . . . . . . . . . . 6841 1 32 . 1 1 6 6 GLU HG2 H 1 2.220 0.007 . . . . . . . . . . 6841 1 33 . 1 1 7 7 ASP N N 15 117.179 0.2 . . . . . . . . . . 6841 1 34 . 1 1 7 7 ASP H H 1 7.453 0.001 . . . . . . . . . . 6841 1 35 . 1 1 7 7 ASP HA H 1 4.240 0.004 . . . . . . . . . . 6841 1 36 . 1 1 7 7 ASP HB2 H 1 2.620 0.004 . . . . . . . . . . 6841 1 37 . 1 1 7 7 ASP HB3 H 1 2.497 0.001 . . . . . . . . . . 6841 1 38 . 1 1 8 8 LEU N N 15 119.993 0.2 . . . . . . . . . . 6841 1 39 . 1 1 8 8 LEU H H 1 7.765 0.03 . . . . . . . . . . 6841 1 40 . 1 1 8 8 LEU HA H 1 3.385 0.003 . . . . . . . . . . 6841 1 41 . 1 1 8 8 LEU HB2 H 1 1.765 0.001 . . . . . . . . . . 6841 1 42 . 1 1 8 8 LEU HB3 H 1 1.009 0.006 . . . . . . . . . . 6841 1 43 . 1 1 8 8 LEU HG H 1 1.374 0.001 . . . . . . . . . . 6841 1 44 . 1 1 8 8 LEU HD11 H 1 0.735 0.001 . . . . . . . . . . 6841 1 45 . 1 1 8 8 LEU HD12 H 1 0.735 0.001 . . . . . . . . . . 6841 1 46 . 1 1 8 8 LEU HD13 H 1 0.735 0.001 . . . . . . . . . . 6841 1 47 . 1 1 8 8 LEU HD21 H 1 0.599 0.028 . . . . . . . . . . 6841 1 48 . 1 1 8 8 LEU HD22 H 1 0.599 0.028 . . . . . . . . . . 6841 1 49 . 1 1 8 8 LEU HD23 H 1 0.599 0.028 . . . . . . . . . . 6841 1 50 . 1 1 9 9 GLN N N 15 115.682 0.2 . . . . . . . . . . 6841 1 51 . 1 1 9 9 GLN H H 1 8.249 0.001 . . . . . . . . . . 6841 1 52 . 1 1 9 9 GLN HA H 1 3.707 0.002 . . . . . . . . . . 6841 1 53 . 1 1 9 9 GLN HB2 H 1 2.297 0.001 . . . . . . . . . . 6841 1 54 . 1 1 9 9 GLN HB3 H 1 1.943 0.002 . . . . . . . . . . 6841 1 55 . 1 1 9 9 GLN HG2 H 1 2.562 0.001 . . . . . . . . . . 6841 1 56 . 1 1 9 9 GLN HE21 H 1 7.796 0.001 . . . . . . . . . . 6841 1 57 . 1 1 9 9 GLN HE22 H 1 6.639 0.001 . . . . . . . . . . 6841 1 58 . 1 1 10 10 VAL N N 15 116.897 0.2 . . . . . . . . . . 6841 1 59 . 1 1 10 10 VAL H H 1 7.835 0.001 . . . . . . . . . . 6841 1 60 . 1 1 10 10 VAL HA H 1 3.420 0.002 . . . . . . . . . . 6841 1 61 . 1 1 10 10 VAL HB H 1 1.984 0.007 . . . . . . . . . . 6841 1 62 . 1 1 10 10 VAL HG11 H 1 1.016 0.001 . . . . . . . . . . 6841 1 63 . 1 1 10 10 VAL HG12 H 1 1.016 0.001 . . . . . . . . . . 6841 1 64 . 1 1 10 10 VAL HG13 H 1 1.016 0.001 . . . . . . . . . . 6841 1 65 . 1 1 10 10 VAL HG21 H 1 0.829 0.001 . . . . . . . . . . 6841 1 66 . 1 1 10 10 VAL HG22 H 1 0.829 0.001 . . . . . . . . . . 6841 1 67 . 1 1 10 10 VAL HG23 H 1 0.829 0.001 . . . . . . . . . . 6841 1 68 . 1 1 11 11 ALA N N 15 121.640 0.2 . . . . . . . . . . 6841 1 69 . 1 1 11 11 ALA H H 1 7.296 0.001 . . . . . . . . . . 6841 1 70 . 1 1 11 11 ALA HA H 1 4.002 0.03 . . . . . . . . . . 6841 1 71 . 1 1 11 11 ALA HB1 H 1 1.204 0.001 . . . . . . . . . . 6841 1 72 . 1 1 11 11 ALA HB2 H 1 1.204 0.001 . . . . . . . . . . 6841 1 73 . 1 1 11 11 ALA HB3 H 1 1.204 0.001 . . . . . . . . . . 6841 1 74 . 1 1 12 12 PHE N N 15 115.122 0.2 . . . . . . . . . . 6841 1 75 . 1 1 12 12 PHE H H 1 8.031 0.239 . . . . . . . . . . 6841 1 76 . 1 1 12 12 PHE HA H 1 4.329 0.001 . . . . . . . . . . 6841 1 77 . 1 1 12 12 PHE HB2 H 1 2.615 0.099 . . . . . . . . . . 6841 1 78 . 1 1 12 12 PHE HB3 H 1 2.285 0.003 . . . . . . . . . . 6841 1 79 . 1 1 12 12 PHE HD1 H 1 6.907 0.001 . . . . . . . . . . 6841 1 80 . 1 1 12 12 PHE HE1 H 1 7.110 0.173 . . . . . . . . . . 6841 1 81 . 1 1 12 12 PHE HZ H 1 7.251 0.023 . . . . . . . . . . 6841 1 82 . 1 1 13 13 ARG N N 15 117.672 0.2 . . . . . . . . . . 6841 1 83 . 1 1 13 13 ARG H H 1 8.311 0.001 . . . . . . . . . . 6841 1 84 . 1 1 13 13 ARG HA H 1 3.649 0.005 . . . . . . . . . . 6841 1 85 . 1 1 13 13 ARG HB2 H 1 1.912 0.002 . . . . . . . . . . 6841 1 86 . 1 1 13 13 ARG HG2 H 1 1.838 0.001 . . . . . . . . . . 6841 1 87 . 1 1 13 13 ARG HD2 H 1 3.223 0.007 . . . . . . . . . . 6841 1 88 . 1 1 13 13 ARG HD3 H 1 3.062 0.001 . . . . . . . . . . 6841 1 89 . 1 1 14 14 ALA N N 15 119.849 0.2 . . . . . . . . . . 6841 1 90 . 1 1 14 14 ALA H H 1 7.061 0.001 . . . . . . . . . . 6841 1 91 . 1 1 14 14 ALA HA H 1 3.888 0.002 . . . . . . . . . . 6841 1 92 . 1 1 14 14 ALA HB1 H 1 1.093 0.001 . . . . . . . . . . 6841 1 93 . 1 1 14 14 ALA HB2 H 1 1.093 0.001 . . . . . . . . . . 6841 1 94 . 1 1 14 14 ALA HB3 H 1 1.093 0.001 . . . . . . . . . . 6841 1 95 . 1 1 15 15 PHE N N 15 113.221 0.2 . . . . . . . . . . 6841 1 96 . 1 1 15 15 PHE H H 1 7.365 0.012 . . . . . . . . . . 6841 1 97 . 1 1 15 15 PHE HA H 1 4.052 1.136 . . . . . . . . . . 6841 1 98 . 1 1 15 15 PHE HB2 H 1 3.303 0.003 . . . . . . . . . . 6841 1 99 . 1 1 15 15 PHE HB3 H 1 2.765 0.001 . . . . . . . . . . 6841 1 100 . 1 1 15 15 PHE HD1 H 1 7.311 0.001 . . . . . . . . . . 6841 1 101 . 1 1 15 15 PHE HE1 H 1 7.249 0.001 . . . . . . . . . . 6841 1 102 . 1 1 15 15 PHE HZ H 1 7.109 0.03 . . . . . . . . . . 6841 1 103 . 1 1 16 16 ASP N N 15 120.838 0.2 . . . . . . . . . . 6841 1 104 . 1 1 16 16 ASP H H 1 7.602 0.003 . . . . . . . . . . 6841 1 105 . 1 1 16 16 ASP HA H 1 5.017 0.001 . . . . . . . . . . 6841 1 106 . 1 1 16 16 ASP HB2 H 1 3.232 0.003 . . . . . . . . . . 6841 1 107 . 1 1 16 16 ASP HB3 H 1 2.410 0.03 . . . . . . . . . . 6841 1 108 . 1 1 17 17 GLN N N 15 123.938 0.2 . . . . . . . . . . 6841 1 109 . 1 1 17 17 GLN H H 1 8.415 0.002 . . . . . . . . . . 6841 1 110 . 1 1 17 17 GLN HA H 1 4.062 0.005 . . . . . . . . . . 6841 1 111 . 1 1 17 17 GLN HB2 H 1 2.139 0.005 . . . . . . . . . . 6841 1 112 . 1 1 17 17 GLN HB3 H 1 2.031 0.03 . . . . . . . . . . 6841 1 113 . 1 1 17 17 GLN HG2 H 1 2.419 0.005 . . . . . . . . . . 6841 1 114 . 1 1 17 17 GLN HG3 H 1 2.345 0.001 . . . . . . . . . . 6841 1 115 . 1 1 17 17 GLN HE21 H 1 7.595 0.001 . . . . . . . . . . 6841 1 116 . 1 1 17 17 GLN HE22 H 1 6.765 0.002 . . . . . . . . . . 6841 1 117 . 1 1 18 18 ASP N N 15 115.191 0.2 . . . . . . . . . . 6841 1 118 . 1 1 18 18 ASP H H 1 8.433 0.002 . . . . . . . . . . 6841 1 119 . 1 1 18 18 ASP HA H 1 4.625 0.03 . . . . . . . . . . 6841 1 120 . 1 1 18 18 ASP HB2 H 1 2.750 0.009 . . . . . . . . . . 6841 1 121 . 1 1 18 18 ASP HB3 H 1 2.637 0.002 . . . . . . . . . . 6841 1 122 . 1 1 19 19 GLY N N 15 110.038 0.2 . . . . . . . . . . 6841 1 123 . 1 1 19 19 GLY H H 1 7.764 0.002 . . . . . . . . . . 6841 1 124 . 1 1 19 19 GLY HA2 H 1 3.888 0.025 . . . . . . . . . . 6841 1 125 . 1 1 19 19 GLY HA3 H 1 3.491 0.607 . . . . . . . . . . 6841 1 126 . 1 1 20 20 ASP N N 15 120.326 0.2 . . . . . . . . . . 6841 1 127 . 1 1 20 20 ASP H H 1 8.729 0.001 . . . . . . . . . . 6841 1 128 . 1 1 20 20 ASP HA H 1 4.705 0.03 . . . . . . . . . . 6841 1 129 . 1 1 20 20 ASP HB2 H 1 3.039 0.007 . . . . . . . . . . 6841 1 130 . 1 1 20 20 ASP HB3 H 1 2.906 0.663 . . . . . . . . . . 6841 1 131 . 1 1 21 21 GLY H H 1 10.090 0.003 . . . . . . . . . . 6841 1 132 . 1 1 21 21 GLY HA2 H 1 3.861 0.003 . . . . . . . . . . 6841 1 133 . 1 1 21 21 GLY HA3 H 1 3.138 0.002 . . . . . . . . . . 6841 1 134 . 1 1 22 22 HIS N N 15 117.716 0.2 . . . . . . . . . . 6841 1 135 . 1 1 22 22 HIS H H 1 8.461 0.469 . . . . . . . . . . 6841 1 136 . 1 1 22 22 HIS HA H 1 5.737 0.001 . . . . . . . . . . 6841 1 137 . 1 1 22 22 HIS HB2 H 1 3.078 0.001 . . . . . . . . . . 6841 1 138 . 1 1 22 22 HIS HB3 H 1 2.638 0.004 . . . . . . . . . . 6841 1 139 . 1 1 22 22 HIS HD2 H 1 6.651 0.002 . . . . . . . . . . 6841 1 140 . 1 1 23 23 ILE N N 15 113.423 0.2 . . . . . . . . . . 6841 1 141 . 1 1 23 23 ILE H H 1 8.242 0.004 . . . . . . . . . . 6841 1 142 . 1 1 23 23 ILE HA H 1 5.076 0.002 . . . . . . . . . . 6841 1 143 . 1 1 23 23 ILE HB H 1 2.509 0.005 . . . . . . . . . . 6841 1 144 . 1 1 23 23 ILE HG12 H 1 0.982 0.694 . . . . . . . . . . 6841 1 145 . 1 1 23 23 ILE HG13 H 1 1.220 0.001 . . . . . . . . . . 6841 1 146 . 1 1 23 23 ILE HD11 H 1 0.822 0.002 . . . . . . . . . . 6841 1 147 . 1 1 23 23 ILE HD12 H 1 0.822 0.002 . . . . . . . . . . 6841 1 148 . 1 1 23 23 ILE HD13 H 1 0.822 0.002 . . . . . . . . . . 6841 1 149 . 1 1 24 24 THR N N 15 111.341 0.2 . . . . . . . . . . 6841 1 150 . 1 1 24 24 THR H H 1 8.941 0.03 . . . . . . . . . . 6841 1 151 . 1 1 24 24 THR HA H 1 4.655 0.03 . . . . . . . . . . 6841 1 152 . 1 1 24 24 THR HG21 H 1 1.222 0.002 . . . . . . . . . . 6841 1 153 . 1 1 24 24 THR HG22 H 1 1.222 0.002 . . . . . . . . . . 6841 1 154 . 1 1 24 24 THR HG23 H 1 1.222 0.002 . . . . . . . . . . 6841 1 155 . 1 1 25 25 VAL N N 15 118.942 0.2 . . . . . . . . . . 6841 1 156 . 1 1 25 25 VAL H H 1 8.478 0.002 . . . . . . . . . . 6841 1 157 . 1 1 25 25 VAL HA H 1 3.359 0.002 . . . . . . . . . . 6841 1 158 . 1 1 25 25 VAL HB H 1 1.916 0.006 . . . . . . . . . . 6841 1 159 . 1 1 25 25 VAL HG11 H 1 0.874 0.001 . . . . . . . . . . 6841 1 160 . 1 1 25 25 VAL HG12 H 1 0.874 0.001 . . . . . . . . . . 6841 1 161 . 1 1 25 25 VAL HG13 H 1 0.874 0.001 . . . . . . . . . . 6841 1 162 . 1 1 25 25 VAL HG21 H 1 0.813 0.03 . . . . . . . . . . 6841 1 163 . 1 1 25 25 VAL HG22 H 1 0.813 0.03 . . . . . . . . . . 6841 1 164 . 1 1 25 25 VAL HG23 H 1 0.813 0.03 . . . . . . . . . . 6841 1 165 . 1 1 26 26 ASP N N 15 118.053 0.2 . . . . . . . . . . 6841 1 166 . 1 1 26 26 ASP H H 1 7.999 0.001 . . . . . . . . . . 6841 1 167 . 1 1 26 26 ASP HA H 1 4.219 0.002 . . . . . . . . . . 6841 1 168 . 1 1 26 26 ASP HB2 H 1 2.496 0.007 . . . . . . . . . . 6841 1 169 . 1 1 26 26 ASP HB3 H 1 2.392 0.002 . . . . . . . . . . 6841 1 170 . 1 1 27 27 GLU N N 15 120.557 0.2 . . . . . . . . . . 6841 1 171 . 1 1 27 27 GLU H H 1 7.559 0.002 . . . . . . . . . . 6841 1 172 . 1 1 27 27 GLU HA H 1 3.064 0.003 . . . . . . . . . . 6841 1 173 . 1 1 27 27 GLU HB2 H 1 2.088 0.007 . . . . . . . . . . 6841 1 174 . 1 1 27 27 GLU HB3 H 1 0.954 0.001 . . . . . . . . . . 6841 1 175 . 1 1 27 27 GLU HG2 H 1 2.042 0.010 . . . . . . . . . . 6841 1 176 . 1 1 27 27 GLU HG3 H 1 1.797 0.001 . . . . . . . . . . 6841 1 177 . 1 1 28 28 LEU N N 15 121.070 0.2 . . . . . . . . . . 6841 1 178 . 1 1 28 28 LEU H H 1 8.139 0.001 . . . . . . . . . . 6841 1 179 . 1 1 28 28 LEU HA H 1 3.477 0.005 . . . . . . . . . . 6841 1 180 . 1 1 28 28 LEU HB2 H 1 1.671 0.001 . . . . . . . . . . 6841 1 181 . 1 1 28 28 LEU HB3 H 1 1.078 0.003 . . . . . . . . . . 6841 1 182 . 1 1 28 28 LEU HG H 1 0.331 0.002 . . . . . . . . . . 6841 1 183 . 1 1 28 28 LEU HD11 H 1 0.030 0.002 . . . . . . . . . . 6841 1 184 . 1 1 28 28 LEU HD12 H 1 0.030 0.002 . . . . . . . . . . 6841 1 185 . 1 1 28 28 LEU HD13 H 1 0.030 0.002 . . . . . . . . . . 6841 1 186 . 1 1 28 28 LEU HD21 H 1 -0.232 0.002 . . . . . . . . . . 6841 1 187 . 1 1 28 28 LEU HD22 H 1 -0.232 0.002 . . . . . . . . . . 6841 1 188 . 1 1 28 28 LEU HD23 H 1 -0.232 0.002 . . . . . . . . . . 6841 1 189 . 1 1 29 29 ARG N N 15 117.235 0.2 . . . . . . . . . . 6841 1 190 . 1 1 29 29 ARG H H 1 8.230 0.002 . . . . . . . . . . 6841 1 191 . 1 1 29 29 ARG HA H 1 3.651 0.003 . . . . . . . . . . 6841 1 192 . 1 1 29 29 ARG HB2 H 1 1.835 0.001 . . . . . . . . . . 6841 1 193 . 1 1 29 29 ARG HB3 H 1 1.765 0.004 . . . . . . . . . . 6841 1 194 . 1 1 29 29 ARG HG2 H 1 1.363 0.003 . . . . . . . . . . 6841 1 195 . 1 1 29 29 ARG HD2 H 1 3.122 0.004 . . . . . . . . . . 6841 1 196 . 1 1 29 29 ARG HD3 H 1 3.078 0.001 . . . . . . . . . . 6841 1 197 . 1 1 29 29 ARG HE H 1 7.154 0.03 . . . . . . . . . . 6841 1 198 . 1 1 30 30 ARG N N 15 121.119 0.2 . . . . . . . . . . 6841 1 199 . 1 1 30 30 ARG H H 1 7.981 0.001 . . . . . . . . . . 6841 1 200 . 1 1 30 30 ARG HA H 1 3.938 0.03 . . . . . . . . . . 6841 1 201 . 1 1 30 30 ARG HB2 H 1 1.720 0.03 . . . . . . . . . . 6841 1 202 . 1 1 30 30 ARG HG2 H 1 1.593 0.03 . . . . . . . . . . 6841 1 203 . 1 1 30 30 ARG HD2 H 1 3.075 0.002 . . . . . . . . . . 6841 1 204 . 1 1 30 30 ARG HE H 1 7.241 0.03 . . . . . . . . . . 6841 1 205 . 1 1 31 31 ALA N N 15 123.665 0.2 . . . . . . . . . . 6841 1 206 . 1 1 31 31 ALA H H 1 8.713 0.002 . . . . . . . . . . 6841 1 207 . 1 1 31 31 ALA HA H 1 4.170 0.002 . . . . . . . . . . 6841 1 208 . 1 1 31 31 ALA HB1 H 1 1.529 0.004 . . . . . . . . . . 6841 1 209 . 1 1 31 31 ALA HB2 H 1 1.529 0.004 . . . . . . . . . . 6841 1 210 . 1 1 31 31 ALA HB3 H 1 1.529 0.004 . . . . . . . . . . 6841 1 211 . 1 1 32 32 MET N N 15 115.122 0.2 . . . . . . . . . . 6841 1 212 . 1 1 32 32 MET H H 1 8.121 0.002 . . . . . . . . . . 6841 1 213 . 1 1 32 32 MET HA H 1 4.240 0.006 . . . . . . . . . . 6841 1 214 . 1 1 32 32 MET HB2 H 1 2.108 0.203 . . . . . . . . . . 6841 1 215 . 1 1 32 32 MET HG2 H 1 2.734 0.003 . . . . . . . . . . 6841 1 216 . 1 1 32 32 MET HE1 H 1 2.048 0.003 . . . . . . . . . . 6841 1 217 . 1 1 32 32 MET HE2 H 1 2.048 0.003 . . . . . . . . . . 6841 1 218 . 1 1 32 32 MET HE3 H 1 2.048 0.003 . . . . . . . . . . 6841 1 219 . 1 1 33 33 ALA N N 15 122.256 0.2 . . . . . . . . . . 6841 1 220 . 1 1 33 33 ALA H H 1 8.016 0.001 . . . . . . . . . . 6841 1 221 . 1 1 33 33 ALA HA H 1 4.044 0.002 . . . . . . . . . . 6841 1 222 . 1 1 33 33 ALA HB1 H 1 1.469 0.002 . . . . . . . . . . 6841 1 223 . 1 1 33 33 ALA HB2 H 1 1.469 0.002 . . . . . . . . . . 6841 1 224 . 1 1 33 33 ALA HB3 H 1 1.469 0.002 . . . . . . . . . . 6841 1 225 . 1 1 34 34 GLY N N 15 105.921 0.2 . . . . . . . . . . 6841 1 226 . 1 1 34 34 GLY H H 1 7.978 0.003 . . . . . . . . . . 6841 1 227 . 1 1 34 34 GLY HA2 H 1 3.995 0.008 . . . . . . . . . . 6841 1 228 . 1 1 34 34 GLY HA3 H 1 3.907 0.03 . . . . . . . . . . 6841 1 229 . 1 1 35 35 LEU N N 15 119.412 0.2 . . . . . . . . . . 6841 1 230 . 1 1 35 35 LEU H H 1 7.121 0.002 . . . . . . . . . . 6841 1 231 . 1 1 35 35 LEU HA H 1 4.265 0.002 . . . . . . . . . . 6841 1 232 . 1 1 35 35 LEU HB2 H 1 1.682 0.008 . . . . . . . . . . 6841 1 233 . 1 1 35 35 LEU HB3 H 1 1.546 0.001 . . . . . . . . . . 6841 1 234 . 1 1 35 35 LEU HD11 H 1 0.718 0.008 . . . . . . . . . . 6841 1 235 . 1 1 35 35 LEU HD12 H 1 0.718 0.008 . . . . . . . . . . 6841 1 236 . 1 1 35 35 LEU HD13 H 1 0.718 0.008 . . . . . . . . . . 6841 1 237 . 1 1 35 35 LEU HD21 H 1 0.688 0.001 . . . . . . . . . . 6841 1 238 . 1 1 35 35 LEU HD22 H 1 0.688 0.001 . . . . . . . . . . 6841 1 239 . 1 1 35 35 LEU HD23 H 1 0.688 0.001 . . . . . . . . . . 6841 1 240 . 1 1 36 36 GLY N N 15 107.642 0.2 . . . . . . . . . . 6841 1 241 . 1 1 36 36 GLY H H 1 7.712 1.039 . . . . . . . . . . 6841 1 242 . 1 1 36 36 GLY HA2 H 1 3.966 0.03 . . . . . . . . . . 6841 1 243 . 1 1 36 36 GLY HA3 H 1 3.719 0.03 . . . . . . . . . . 6841 1 244 . 1 1 37 37 GLN N N 15 117.663 0.2 . . . . . . . . . . 6841 1 245 . 1 1 37 37 GLN H H 1 7.906 0.001 . . . . . . . . . . 6841 1 246 . 1 1 37 37 GLN HA H 1 4.468 0.002 . . . . . . . . . . 6841 1 247 . 1 1 37 37 GLN HG2 H 1 2.229 0.007 . . . . . . . . . . 6841 1 248 . 1 1 37 37 GLN HB2 H 1 2.092 0.001 . . . . . . . . . . 6841 1 249 . 1 1 37 37 GLN HB3 H 1 1.843 0.001 . . . . . . . . . . 6841 1 250 . 1 1 37 37 GLN HE21 H 1 7.473 0.001 . . . . . . . . . . 6841 1 251 . 1 1 37 37 GLN HE22 H 1 6.818 0.001 . . . . . . . . . . 6841 1 252 . 1 1 38 38 PRO HA H 1 4.308 0.003 . . . . . . . . . . 6841 1 253 . 1 1 38 38 PRO HB2 H 1 1.844 0.03 . . . . . . . . . . 6841 1 254 . 1 1 38 38 PRO HG2 H 1 1.908 0.03 . . . . . . . . . . 6841 1 255 . 1 1 38 38 PRO HD2 H 1 3.555 0.006 . . . . . . . . . . 6841 1 256 . 1 1 38 38 PRO HD3 H 1 3.500 0.003 . . . . . . . . . . 6841 1 257 . 1 1 39 39 LEU H H 1 7.968 0.03 . . . . . . . . . . 6841 1 258 . 1 1 39 39 LEU HA H 1 4.313 0.03 . . . . . . . . . . 6841 1 259 . 1 1 39 39 LEU HB2 H 1 2.171 0.03 . . . . . . . . . . 6841 1 260 . 1 1 39 39 LEU HD11 H 1 0.844 0.03 . . . . . . . . . . 6841 1 261 . 1 1 39 39 LEU HD12 H 1 0.844 0.03 . . . . . . . . . . 6841 1 262 . 1 1 39 39 LEU HD13 H 1 0.844 0.03 . . . . . . . . . . 6841 1 263 . 1 1 40 40 PRO HA H 1 4.388 0.001 . . . . . . . . . . 6841 1 264 . 1 1 40 40 PRO HB2 H 1 2.444 0.001 . . . . . . . . . . 6841 1 265 . 1 1 40 40 PRO HB3 H 1 1.858 0.001 . . . . . . . . . . 6841 1 266 . 1 1 40 40 PRO HG2 H 1 2.079 0.001 . . . . . . . . . . 6841 1 267 . 1 1 40 40 PRO HG3 H 1 1.984 0.001 . . . . . . . . . . 6841 1 268 . 1 1 40 40 PRO HD2 H 1 3.835 0.001 . . . . . . . . . . 6841 1 269 . 1 1 40 40 PRO HD3 H 1 3.576 0.001 . . . . . . . . . . 6841 1 270 . 1 1 41 41 GLN N N 15 124.751 0.2 . . . . . . . . . . 6841 1 271 . 1 1 41 41 GLN H H 1 8.875 0.03 . . . . . . . . . . 6841 1 272 . 1 1 41 41 GLN HA H 1 3.686 0.002 . . . . . . . . . . 6841 1 273 . 1 1 41 41 GLN HB2 H 1 2.142 0.001 . . . . . . . . . . 6841 1 274 . 1 1 41 41 GLN HB3 H 1 1.926 0.001 . . . . . . . . . . 6841 1 275 . 1 1 41 41 GLN HG2 H 1 2.344 0.001 . . . . . . . . . . 6841 1 276 . 1 1 41 41 GLN HE21 H 1 7.887 0.001 . . . . . . . . . . 6841 1 277 . 1 1 41 41 GLN HE22 H 1 6.670 0.001 . . . . . . . . . . 6841 1 278 . 1 1 42 42 GLU N N 15 115.791 0.2 . . . . . . . . . . 6841 1 279 . 1 1 42 42 GLU H H 1 9.380 0.03 . . . . . . . . . . 6841 1 280 . 1 1 42 42 GLU HA H 1 4.102 0.006 . . . . . . . . . . 6841 1 281 . 1 1 42 42 GLU HB2 H 1 1.967 0.03 . . . . . . . . . . 6841 1 282 . 1 1 42 42 GLU HG2 H 1 2.306 0.004 . . . . . . . . . . 6841 1 283 . 1 1 43 43 GLU N N 15 119.558 0.2 . . . . . . . . . . 6841 1 284 . 1 1 43 43 GLU H H 1 7.155 0.002 . . . . . . . . . . 6841 1 285 . 1 1 43 43 GLU HA H 1 4.124 0.001 . . . . . . . . . . 6841 1 286 . 1 1 43 43 GLU HB2 H 1 2.030 0.03 . . . . . . . . . . 6841 1 287 . 1 1 43 43 GLU HB3 H 1 1.956 0.001 . . . . . . . . . . 6841 1 288 . 1 1 43 43 GLU HG2 H 1 2.235 0.001 . . . . . . . . . . 6841 1 289 . 1 1 43 43 GLU HG3 H 1 2.172 0.03 . . . . . . . . . . 6841 1 290 . 1 1 44 44 LEU N N 15 121.187 0.2 . . . . . . . . . . 6841 1 291 . 1 1 44 44 LEU H H 1 7.918 0.002 . . . . . . . . . . 6841 1 292 . 1 1 44 44 LEU HA H 1 4.044 0.004 . . . . . . . . . . 6841 1 293 . 1 1 44 44 LEU HB2 H 1 1.859 0.001 . . . . . . . . . . 6841 1 294 . 1 1 44 44 LEU HB3 H 1 1.340 0.004 . . . . . . . . . . 6841 1 295 . 1 1 44 44 LEU HG H 1 1.606 0.005 . . . . . . . . . . 6841 1 296 . 1 1 44 44 LEU HD11 H 1 0.979 0.005 . . . . . . . . . . 6841 1 297 . 1 1 44 44 LEU HD12 H 1 0.979 0.005 . . . . . . . . . . 6841 1 298 . 1 1 44 44 LEU HD13 H 1 0.979 0.005 . . . . . . . . . . 6841 1 299 . 1 1 44 44 LEU HD21 H 1 0.889 0.005 . . . . . . . . . . 6841 1 300 . 1 1 44 44 LEU HD22 H 1 0.889 0.005 . . . . . . . . . . 6841 1 301 . 1 1 44 44 LEU HD23 H 1 0.889 0.005 . . . . . . . . . . 6841 1 302 . 1 1 45 45 ASP N N 15 117.924 0.2 . . . . . . . . . . 6841 1 303 . 1 1 45 45 ASP H H 1 8.764 0.001 . . . . . . . . . . 6841 1 304 . 1 1 45 45 ASP HA H 1 4.265 0.03 . . . . . . . . . . 6841 1 305 . 1 1 45 45 ASP HB2 H 1 2.632 0.009 . . . . . . . . . . 6841 1 306 . 1 1 45 45 ASP HB3 H 1 2.498 0.03 . . . . . . . . . . 6841 1 307 . 1 1 46 46 ALA N N 15 121.200 0.2 . . . . . . . . . . 6841 1 308 . 1 1 46 46 ALA H H 1 7.366 0.004 . . . . . . . . . . 6841 1 309 . 1 1 46 46 ALA HA H 1 4.012 0.003 . . . . . . . . . . 6841 1 310 . 1 1 46 46 ALA HB1 H 1 1.468 0.03 . . . . . . . . . . 6841 1 311 . 1 1 46 46 ALA HB2 H 1 1.468 0.03 . . . . . . . . . . 6841 1 312 . 1 1 46 46 ALA HB3 H 1 1.468 0.03 . . . . . . . . . . 6841 1 313 . 1 1 47 47 MET N N 15 117.517 0.2 . . . . . . . . . . 6841 1 314 . 1 1 47 47 MET H H 1 7.843 0.002 . . . . . . . . . . 6841 1 315 . 1 1 47 47 MET HA H 1 4.085 0.002 . . . . . . . . . . 6841 1 316 . 1 1 47 47 MET HB2 H 1 2.286 0.002 . . . . . . . . . . 6841 1 317 . 1 1 47 47 MET HB3 H 1 1.987 0.002 . . . . . . . . . . 6841 1 318 . 1 1 47 47 MET HG2 H 1 2.683 0.006 . . . . . . . . . . 6841 1 319 . 1 1 47 47 MET HG3 H 1 2.428 0.005 . . . . . . . . . . 6841 1 320 . 1 1 47 47 MET HE1 H 1 1.767 0.001 . . . . . . . . . . 6841 1 321 . 1 1 47 47 MET HE2 H 1 1.767 0.001 . . . . . . . . . . 6841 1 322 . 1 1 47 47 MET HE3 H 1 1.767 0.001 . . . . . . . . . . 6841 1 323 . 1 1 48 48 ILE N N 15 119.214 0.2 . . . . . . . . . . 6841 1 324 . 1 1 48 48 ILE H H 1 8.433 0.003 . . . . . . . . . . 6841 1 325 . 1 1 48 48 ILE HA H 1 3.578 0.002 . . . . . . . . . . 6841 1 326 . 1 1 48 48 ILE HB H 1 1.880 0.003 . . . . . . . . . . 6841 1 327 . 1 1 48 48 ILE HG21 H 1 0.734 0.001 . . . . . . . . . . 6841 1 328 . 1 1 48 48 ILE HG22 H 1 0.734 0.001 . . . . . . . . . . 6841 1 329 . 1 1 48 48 ILE HG23 H 1 0.734 0.001 . . . . . . . . . . 6841 1 330 . 1 1 48 48 ILE HG12 H 1 1.750 0.001 . . . . . . . . . . 6841 1 331 . 1 1 48 48 ILE HG13 H 1 0.812 0.002 . . . . . . . . . . 6841 1 332 . 1 1 48 48 ILE HD11 H 1 0.639 0.003 . . . . . . . . . . 6841 1 333 . 1 1 48 48 ILE HD12 H 1 0.639 0.003 . . . . . . . . . . 6841 1 334 . 1 1 48 48 ILE HD13 H 1 0.639 0.003 . . . . . . . . . . 6841 1 335 . 1 1 49 49 ARG N N 15 118.433 0.2 . . . . . . . . . . 6841 1 336 . 1 1 49 49 ARG H H 1 7.701 0.001 . . . . . . . . . . 6841 1 337 . 1 1 49 49 ARG HA H 1 4.047 0.001 . . . . . . . . . . 6841 1 338 . 1 1 49 49 ARG HB2 H 1 1.923 0.001 . . . . . . . . . . 6841 1 339 . 1 1 49 49 ARG HB3 H 1 1.782 0.03 . . . . . . . . . . 6841 1 340 . 1 1 49 49 ARG HG2 H 1 1.872 0.001 . . . . . . . . . . 6841 1 341 . 1 1 49 49 ARG HG3 H 1 1.581 0.001 . . . . . . . . . . 6841 1 342 . 1 1 49 49 ARG HD2 H 1 3.205 0.001 . . . . . . . . . . 6841 1 343 . 1 1 49 49 ARG HD3 H 1 3.158 0.001 . . . . . . . . . . 6841 1 344 . 1 1 50 50 GLU N N 15 115.858 0.2 . . . . . . . . . . 6841 1 345 . 1 1 50 50 GLU H H 1 7.339 0.003 . . . . . . . . . . 6841 1 346 . 1 1 50 50 GLU HA H 1 4.260 0.006 . . . . . . . . . . 6841 1 347 . 1 1 50 50 GLU HB2 H 1 2.172 0.001 . . . . . . . . . . 6841 1 348 . 1 1 50 50 GLU HB3 H 1 1.877 0.001 . . . . . . . . . . 6841 1 349 . 1 1 50 50 GLU HG2 H 1 2.308 0.004 . . . . . . . . . . 6841 1 350 . 1 1 50 50 GLU HG3 H 1 2.236 0.03 . . . . . . . . . . 6841 1 351 . 1 1 51 51 ALA N N 15 122.128 0.2 . . . . . . . . . . 6841 1 352 . 1 1 51 51 ALA H H 1 7.484 0.002 . . . . . . . . . . 6841 1 353 . 1 1 51 51 ALA HA H 1 4.283 0.002 . . . . . . . . . . 6841 1 354 . 1 1 51 51 ALA HB1 H 1 1.433 0.004 . . . . . . . . . . 6841 1 355 . 1 1 51 51 ALA HB2 H 1 1.433 0.004 . . . . . . . . . . 6841 1 356 . 1 1 51 51 ALA HB3 H 1 1.433 0.004 . . . . . . . . . . 6841 1 357 . 1 1 52 52 ASP N N 15 120.205 0.2 . . . . . . . . . . 6841 1 358 . 1 1 52 52 ASP H H 1 8.386 0.003 . . . . . . . . . . 6841 1 359 . 1 1 52 52 ASP HA H 1 4.670 0.002 . . . . . . . . . . 6841 1 360 . 1 1 52 52 ASP HB2 H 1 2.769 0.006 . . . . . . . . . . 6841 1 361 . 1 1 52 52 ASP HB3 H 1 2.547 0.003 . . . . . . . . . . 6841 1 362 . 1 1 53 53 VAL N N 15 121.559 0.2 . . . . . . . . . . 6841 1 363 . 1 1 53 53 VAL H H 1 7.828 0.001 . . . . . . . . . . 6841 1 364 . 1 1 53 53 VAL HA H 1 4.573 0.001 . . . . . . . . . . 6841 1 365 . 1 1 53 53 VAL HB H 1 1.865 0.007 . . . . . . . . . . 6841 1 366 . 1 1 53 53 VAL HG21 H 1 0.811 0.002 . . . . . . . . . . 6841 1 367 . 1 1 53 53 VAL HG22 H 1 0.811 0.002 . . . . . . . . . . 6841 1 368 . 1 1 53 53 VAL HG23 H 1 0.811 0.002 . . . . . . . . . . 6841 1 369 . 1 1 54 54 ASP N N 15 123.879 0.2 . . . . . . . . . . 6841 1 370 . 1 1 54 54 ASP H H 1 8.545 0.001 . . . . . . . . . . 6841 1 371 . 1 1 54 54 ASP HA H 1 5.081 1.158 . . . . . . . . . . 6841 1 372 . 1 1 54 54 ASP HB2 H 1 2.993 0.008 . . . . . . . . . . 6841 1 373 . 1 1 54 54 ASP HB3 H 1 2.514 0.003 . . . . . . . . . . 6841 1 374 . 1 1 55 55 GLN N N 15 116.273 0.2 . . . . . . . . . . 6841 1 375 . 1 1 55 55 GLN H H 1 8.294 0.002 . . . . . . . . . . 6841 1 376 . 1 1 55 55 GLN HA H 1 4.031 0.001 . . . . . . . . . . 6841 1 377 . 1 1 55 55 GLN HB2 H 1 2.073 0.03 . . . . . . . . . . 6841 1 378 . 1 1 55 55 GLN HB3 H 1 2.052 0.001 . . . . . . . . . . 6841 1 379 . 1 1 55 55 GLN HG2 H 1 2.292 0.002 . . . . . . . . . . 6841 1 380 . 1 1 56 56 ASP N N 15 118.646 0.2 . . . . . . . . . . 6841 1 381 . 1 1 56 56 ASP H H 1 7.879 0.934 . . . . . . . . . . 6841 1 382 . 1 1 56 56 ASP HA H 1 4.744 0.005 . . . . . . . . . . 6841 1 383 . 1 1 56 56 ASP HB2 H 1 2.706 0.004 . . . . . . . . . . 6841 1 384 . 1 1 56 56 ASP HB3 H 1 2.499 0.03 . . . . . . . . . . 6841 1 385 . 1 1 57 57 GLY HA2 H 1 4.053 0.03 . . . . . . . . . . 6841 1 386 . 1 1 57 57 GLY HA3 H 1 3.493 0.004 . . . . . . . . . . 6841 1 387 . 1 1 58 58 ARG N N 15 119.817 0.2 . . . . . . . . . . 6841 1 388 . 1 1 58 58 ARG H H 1 8.206 0.239 . . . . . . . . . . 6841 1 389 . 1 1 58 58 ARG HA H 1 4.237 0.906 . . . . . . . . . . 6841 1 390 . 1 1 58 58 ARG HB2 H 1 1.979 0.004 . . . . . . . . . . 6841 1 391 . 1 1 58 58 ARG HB3 H 1 1.661 0.906 . . . . . . . . . . 6841 1 392 . 1 1 58 58 ARG HG2 H 1 1.464 0.004 . . . . . . . . . . 6841 1 393 . 1 1 58 58 ARG HG3 H 1 1.210 0.003 . . . . . . . . . . 6841 1 394 . 1 1 58 58 ARG HD2 H 1 3.069 0.071 . . . . . . . . . . 6841 1 395 . 1 1 58 58 ARG HD3 H 1 2.950 0.004 . . . . . . . . . . 6841 1 396 . 1 1 58 58 ARG HE H 1 7.452 0.001 . . . . . . . . . . 6841 1 397 . 1 1 59 59 VAL N N 15 118.487 0.2 . . . . . . . . . . 6841 1 398 . 1 1 59 59 VAL H H 1 8.986 0.001 . . . . . . . . . . 6841 1 399 . 1 1 59 59 VAL HA H 1 4.359 0.002 . . . . . . . . . . 6841 1 400 . 1 1 59 59 VAL HB H 1 1.601 0.008 . . . . . . . . . . 6841 1 401 . 1 1 59 59 VAL HG11 H 1 0.548 0.078 . . . . . . . . . . 6841 1 402 . 1 1 59 59 VAL HG12 H 1 0.548 0.078 . . . . . . . . . . 6841 1 403 . 1 1 59 59 VAL HG13 H 1 0.548 0.078 . . . . . . . . . . 6841 1 404 . 1 1 59 59 VAL HG21 H 1 0.482 0.004 . . . . . . . . . . 6841 1 405 . 1 1 59 59 VAL HG22 H 1 0.482 0.004 . . . . . . . . . . 6841 1 406 . 1 1 59 59 VAL HG23 H 1 0.482 0.004 . . . . . . . . . . 6841 1 407 . 1 1 60 60 ASN N N 15 123.024 0.2 . . . . . . . . . . 6841 1 408 . 1 1 60 60 ASN H H 1 8.706 0.002 . . . . . . . . . . 6841 1 409 . 1 1 60 60 ASN HA H 1 4.170 0.004 . . . . . . . . . . 6841 1 410 . 1 1 60 60 ASN HB2 H 1 3.003 0.003 . . . . . . . . . . 6841 1 411 . 1 1 60 60 ASN HB3 H 1 2.345 0.002 . . . . . . . . . . 6841 1 412 . 1 1 60 60 ASN HD21 H 1 7.535 0.001 . . . . . . . . . . 6841 1 413 . 1 1 60 60 ASN HD22 H 1 7.012 0.001 . . . . . . . . . . 6841 1 414 . 1 1 61 61 TYR N N 15 125.207 0.2 . . . . . . . . . . 6841 1 415 . 1 1 61 61 TYR H H 1 7.431 0.002 . . . . . . . . . . 6841 1 416 . 1 1 61 61 TYR HA H 1 4.088 0.005 . . . . . . . . . . 6841 1 417 . 1 1 61 61 TYR HB2 H 1 2.955 0.002 . . . . . . . . . . 6841 1 418 . 1 1 61 61 TYR HB3 H 1 2.078 0.001 . . . . . . . . . . 6841 1 419 . 1 1 61 61 TYR HD1 H 1 6.780 0.002 . . . . . . . . . . 6841 1 420 . 1 1 61 61 TYR HE1 H 1 6.734 0.001 . . . . . . . . . . 6841 1 421 . 1 1 62 62 GLU N N 15 126.763 0.2 . . . . . . . . . . 6841 1 422 . 1 1 62 62 GLU H H 1 7.959 0.002 . . . . . . . . . . 6841 1 423 . 1 1 62 62 GLU HA H 1 4.187 0.003 . . . . . . . . . . 6841 1 424 . 1 1 62 62 GLU HB2 H 1 1.953 0.03 . . . . . . . . . . 6841 1 425 . 1 1 62 62 GLU HB3 H 1 1.860 0.001 . . . . . . . . . . 6841 1 426 . 1 1 62 62 GLU HG2 H 1 2.094 0.003 . . . . . . . . . . 6841 1 427 . 1 1 63 63 GLU N N 15 118.810 0.2 . . . . . . . . . . 6841 1 428 . 1 1 63 63 GLU H H 1 7.366 0.002 . . . . . . . . . . 6841 1 429 . 1 1 63 63 GLU HA H 1 4.007 0.006 . . . . . . . . . . 6841 1 430 . 1 1 63 63 GLU HB2 H 1 1.963 0.001 . . . . . . . . . . 6841 1 431 . 1 1 63 63 GLU HB3 H 1 1.844 0.001 . . . . . . . . . . 6841 1 432 . 1 1 63 63 GLU HG2 H 1 2.223 0.003 . . . . . . . . . . 6841 1 433 . 1 1 63 63 GLU HG3 H 1 2.155 0.03 . . . . . . . . . . 6841 1 434 . 1 1 64 64 PHE N N 15 120.197 0.2 . . . . . . . . . . 6841 1 435 . 1 1 64 64 PHE H H 1 7.839 0.003 . . . . . . . . . . 6841 1 436 . 1 1 64 64 PHE HA H 1 4.079 0.03 . . . . . . . . . . 6841 1 437 . 1 1 64 64 PHE HB2 H 1 2.921 0.002 . . . . . . . . . . 6841 1 438 . 1 1 64 64 PHE HB3 H 1 2.778 0.001 . . . . . . . . . . 6841 1 439 . 1 1 64 64 PHE HD1 H 1 6.975 0.002 . . . . . . . . . . 6841 1 440 . 1 1 64 64 PHE HE1 H 1 7.054 0.003 . . . . . . . . . . 6841 1 441 . 1 1 64 64 PHE HZ H 1 6.951 0.001 . . . . . . . . . . 6841 1 442 . 1 1 65 65 ALA N N 15 118.932 0.2 . . . . . . . . . . 6841 1 443 . 1 1 65 65 ALA H H 1 8.714 0.003 . . . . . . . . . . 6841 1 444 . 1 1 65 65 ALA HA H 1 4.042 0.005 . . . . . . . . . . 6841 1 445 . 1 1 65 65 ALA HB1 H 1 1.664 0.003 . . . . . . . . . . 6841 1 446 . 1 1 65 65 ALA HB2 H 1 1.664 0.003 . . . . . . . . . . 6841 1 447 . 1 1 65 65 ALA HB3 H 1 1.664 0.003 . . . . . . . . . . 6841 1 448 . 1 1 66 66 ARG N N 15 114.966 0.2 . . . . . . . . . . 6841 1 449 . 1 1 66 66 ARG H H 1 7.371 0.003 . . . . . . . . . . 6841 1 450 . 1 1 66 66 ARG HA H 1 3.911 0.032 . . . . . . . . . . 6841 1 451 . 1 1 66 66 ARG HB2 H 1 1.842 0.005 . . . . . . . . . . 6841 1 452 . 1 1 66 66 ARG HB3 H 1 1.781 0.001 . . . . . . . . . . 6841 1 453 . 1 1 66 66 ARG HG2 H 1 1.533 0.002 . . . . . . . . . . 6841 1 454 . 1 1 66 66 ARG HD2 H 1 3.134 0.005 . . . . . . . . . . 6841 1 455 . 1 1 67 67 MET N N 15 117.656 0.2 . . . . . . . . . . 6841 1 456 . 1 1 67 67 MET H H 1 7.633 0.03 . . . . . . . . . . 6841 1 457 . 1 1 67 67 MET HA H 1 4.001 0.001 . . . . . . . . . . 6841 1 458 . 1 1 67 67 MET HB2 H 1 1.954 0.03 . . . . . . . . . . 6841 1 459 . 1 1 67 67 MET HG2 H 1 2.559 0.003 . . . . . . . . . . 6841 1 460 . 1 1 67 67 MET HG3 H 1 2.343 0.001 . . . . . . . . . . 6841 1 461 . 1 1 68 68 LEU N N 15 118.709 0.2 . . . . . . . . . . 6841 1 462 . 1 1 68 68 LEU H H 1 7.709 0.003 . . . . . . . . . . 6841 1 463 . 1 1 68 68 LEU HA H 1 3.928 0.006 . . . . . . . . . . 6841 1 464 . 1 1 68 68 LEU HB2 H 1 1.686 0.005 . . . . . . . . . . 6841 1 465 . 1 1 68 68 LEU HB3 H 1 1.360 0.001 . . . . . . . . . . 6841 1 466 . 1 1 68 68 LEU HG H 1 1.487 0.001 . . . . . . . . . . 6841 1 467 . 1 1 68 68 LEU HD11 H 1 0.894 0.002 . . . . . . . . . . 6841 1 468 . 1 1 68 68 LEU HD12 H 1 0.894 0.002 . . . . . . . . . . 6841 1 469 . 1 1 68 68 LEU HD13 H 1 0.894 0.002 . . . . . . . . . . 6841 1 470 . 1 1 68 68 LEU HD21 H 1 0.758 0.036 . . . . . . . . . . 6841 1 471 . 1 1 68 68 LEU HD22 H 1 0.758 0.036 . . . . . . . . . . 6841 1 472 . 1 1 68 68 LEU HD23 H 1 0.758 0.036 . . . . . . . . . . 6841 1 473 . 1 1 69 69 ALA N N 15 120.127 0.2 . . . . . . . . . . 6841 1 474 . 1 1 69 69 ALA H H 1 7.733 0.001 . . . . . . . . . . 6841 1 475 . 1 1 69 69 ALA HA H 1 4.243 0.002 . . . . . . . . . . 6841 1 476 . 1 1 69 69 ALA HB1 H 1 1.344 0.001 . . . . . . . . . . 6841 1 477 . 1 1 69 69 ALA HB2 H 1 1.344 0.001 . . . . . . . . . . 6841 1 478 . 1 1 69 69 ALA HB3 H 1 1.344 0.001 . . . . . . . . . . 6841 1 479 . 1 1 70 70 GLN N N 15 117.989 0.2 . . . . . . . . . . 6841 1 480 . 1 1 70 70 GLN H H 1 7.622 0.002 . . . . . . . . . . 6841 1 481 . 1 1 70 70 GLN HA H 1 4.178 0.006 . . . . . . . . . . 6841 1 482 . 1 1 70 70 GLN HB2 H 1 2.079 0.03 . . . . . . . . . . 6841 1 483 . 1 1 70 70 GLN HB3 H 1 1.993 0.010 . . . . . . . . . . 6841 1 484 . 1 1 70 70 GLN HG2 H 1 2.356 0.003 . . . . . . . . . . 6841 1 485 . 1 1 70 70 GLN HE21 H 1 7.562 0.002 . . . . . . . . . . 6841 1 486 . 1 1 70 70 GLN HE22 H 1 6.760 0.004 . . . . . . . . . . 6841 1 487 . 1 1 71 71 GLU N N 15 126.766 0.2 . . . . . . . . . . 6841 1 488 . 1 1 71 71 GLU H H 1 7.952 0.001 . . . . . . . . . . 6841 1 489 . 1 1 71 71 GLU HA H 1 4.068 0.03 . . . . . . . . . . 6841 1 490 . 1 1 71 71 GLU HB2 H 1 1.822 0.001 . . . . . . . . . . 6841 1 491 . 1 1 71 71 GLU HG2 H 1 2.150 0.003 . . . . . . . . . . 6841 1 stop_ save_