data_6681 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6681 _Entry.Title ; Solution Structure Of GIP In TFE/Water ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-06-09 _Entry.Accession_date 2005-06-30 _Entry.Last_release_date 2005-12-28 _Entry.Original_release_date 2005-12-28 _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 I. Alana . . . 6681 2 J. Parker . C. . 6681 3 C. Hewage . M. . 6681 4 J. Malthouse . P.G. . 6681 5 P. Flatt . R. . 6681 6 V. Gault . A. . 6681 7 F. O'Harte . P.M. . 6681 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6681 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 277 6681 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 . . 2005-12-28 2005-06-09 original author . 6681 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6681 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15522230 _Citation.Full_citation . _Citation.Title ; NMR structure of the glucose-dependent insulinotropic polypeptide fragment, GIP(1-30)amide ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biochem. Biophys. Res. Commun.' _Citation.Journal_name_full . _Citation.Journal_volume 325 _Citation.Journal_issue 1 _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 281 _Citation.Page_last 286 _Citation.Year 2005 _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 I. Alana . . . 6681 1 2 C. Hewage . M. . 6681 1 3 J. Malthouse . P.G. . 6681 1 4 J. Parker . C. . 6681 1 5 V. Gault . A. . 6681 1 6 F. O'Harte . P.M. . 6681 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID GIP 6681 1 NMR 6681 1 'Molecular Modelling' 6681 1 Helix 6681 1 Diabetes 6681 1 Obesity 6681 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_GIP _Assembly.Sf_category assembly _Assembly.Sf_framecode system_GIP _Assembly.Entry_ID 6681 _Assembly.ID 1 _Assembly.Name 'Gastric inhibitory polypeptide' _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 6681 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 'Gastric inhibitory polypeptide' 1 $GIP . . . native . . . . . 6681 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 1ZS1 . . . . . . 6681 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'Gastric inhibitory polypeptide' system 6681 1 GIP abbreviation 6681 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_GIP _Entity.Sf_category entity _Entity.Sf_framecode GIP _Entity.Entry_ID 6681 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Gastric inhibitory polypeptide' _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 ; YAEGTFISDYSIAMDKIHQQ DFVNWLLAQKGKKNDWKHNI TQ ; _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 42 _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 BMRB 17330 . GIP . . . . . 100.00 42 100.00 100.00 1.26e-21 . . . . 6681 1 2 no BMRB 17331 . entity . . . . . 100.00 42 100.00 100.00 1.26e-21 . . . . 6681 1 3 no BMRB 6245 . GIP . . . . . 69.05 30 100.00 100.00 1.82e-11 . . . . 6681 1 4 no PDB 1T5Q . "Solution Structure Of Gip(1-30)amide In TfeWATER" . . . . . 71.43 30 100.00 100.00 3.45e-12 . . . . 6681 1 5 no PDB 2B4N . "Solution Structure Of Glucose-Dependent Insulinotropic Polypeptide" . . . . . 100.00 42 100.00 100.00 1.26e-21 . . . . 6681 1 6 no PDB 2L70 . "Nmr Solution Structure Of Gip In Micellular Media" . . . . . 100.00 42 100.00 100.00 1.26e-21 . . . . 6681 1 7 no PDB 2L71 . "Nmr Solution Structure Of Gip In Bicellular Media" . . . . . 100.00 42 100.00 100.00 1.26e-21 . . . . 6681 1 8 no PDB 2OBU . "Solution Structure Of Gip In TfeWATER" . . . . . 100.00 42 100.00 100.00 1.26e-21 . . . . 6681 1 9 no PDB 2QKH . "Crystal Structure Of The Extracellular Domain Of Human Gip Receptor In Complex With The Hormone Gip" . . . . . 100.00 42 100.00 100.00 1.26e-21 . . . . 6681 1 10 no GB AAA53192 . "gastric inhibitory polypeptide precursor [Homo sapiens]" . . . . . 100.00 153 100.00 100.00 2.00e-23 . . . . 6681 1 11 no GB AAA88043 . "gastric inhibitory polypeptide [Homo sapiens]" . . . . . 100.00 153 100.00 100.00 2.00e-23 . . . . 6681 1 12 no GB AAH69100 . "Gastric inhibitory polypeptide [Homo sapiens]" . . . . . 100.00 153 100.00 100.00 1.74e-23 . . . . 6681 1 13 no GB AAH69663 . "Gastric inhibitory polypeptide [Homo sapiens]" . . . . . 100.00 153 100.00 100.00 2.00e-23 . . . . 6681 1 14 no GB AAH69686 . "Gastric inhibitory polypeptide [Homo sapiens]" . . . . . 100.00 153 100.00 100.00 2.00e-23 . . . . 6681 1 15 no REF NP_004114 . "gastric inhibitory polypeptide preproprotein [Homo sapiens]" . . . . . 100.00 153 100.00 100.00 2.00e-23 . . . . 6681 1 16 no REF XP_001091383 . "PREDICTED: gastric inhibitory polypeptide [Macaca mulatta]" . . . . . 100.00 153 100.00 100.00 1.74e-23 . . . . 6681 1 17 no REF XP_001172671 . "PREDICTED: gastric inhibitory polypeptide [Pan troglodytes]" . . . . . 100.00 153 100.00 100.00 2.02e-23 . . . . 6681 1 18 no REF XP_002806900 . "PREDICTED: LOW QUALITY PROTEIN: gastric inhibitory polypeptide [Callithrix jacchus]" . . . . . 100.00 151 100.00 100.00 1.13e-23 . . . . 6681 1 19 no REF XP_002916897 . "PREDICTED: LOW QUALITY PROTEIN: gastric inhibitory polypeptide-like [Ailuropoda melanoleuca]" . . . . . 100.00 146 97.62 97.62 1.43e-21 . . . . 6681 1 20 no SP P09681 . "RecName: Full=Gastric inhibitory polypeptide; Short=GIP; AltName: Full=Glucose-dependent insulinotropic polypeptide; AltName: F" . . . . . 100.00 153 100.00 100.00 2.00e-23 . . . . 6681 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Gastric inhibitory polypeptide' common 6681 1 GIP abbreviation 6681 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 . TYR . 6681 1 2 . ALA . 6681 1 3 . GLU . 6681 1 4 . GLY . 6681 1 5 . THR . 6681 1 6 . PHE . 6681 1 7 . ILE . 6681 1 8 . SER . 6681 1 9 . ASP . 6681 1 10 . TYR . 6681 1 11 . SER . 6681 1 12 . ILE . 6681 1 13 . ALA . 6681 1 14 . MET . 6681 1 15 . ASP . 6681 1 16 . LYS . 6681 1 17 . ILE . 6681 1 18 . HIS . 6681 1 19 . GLN . 6681 1 20 . GLN . 6681 1 21 . ASP . 6681 1 22 . PHE . 6681 1 23 . VAL . 6681 1 24 . ASN . 6681 1 25 . TRP . 6681 1 26 . LEU . 6681 1 27 . LEU . 6681 1 28 . ALA . 6681 1 29 . GLN . 6681 1 30 . LYS . 6681 1 31 . GLY . 6681 1 32 . LYS . 6681 1 33 . LYS . 6681 1 34 . ASN . 6681 1 35 . ASP . 6681 1 36 . TRP . 6681 1 37 . LYS . 6681 1 38 . HIS . 6681 1 39 . ASN . 6681 1 40 . ILE . 6681 1 41 . THR . 6681 1 42 . GLN . 6681 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 . TYR 1 1 6681 1 . ALA 2 2 6681 1 . GLU 3 3 6681 1 . GLY 4 4 6681 1 . THR 5 5 6681 1 . PHE 6 6 6681 1 . ILE 7 7 6681 1 . SER 8 8 6681 1 . ASP 9 9 6681 1 . TYR 10 10 6681 1 . SER 11 11 6681 1 . ILE 12 12 6681 1 . ALA 13 13 6681 1 . MET 14 14 6681 1 . ASP 15 15 6681 1 . LYS 16 16 6681 1 . ILE 17 17 6681 1 . HIS 18 18 6681 1 . GLN 19 19 6681 1 . GLN 20 20 6681 1 . ASP 21 21 6681 1 . PHE 22 22 6681 1 . VAL 23 23 6681 1 . ASN 24 24 6681 1 . TRP 25 25 6681 1 . LEU 26 26 6681 1 . LEU 27 27 6681 1 . ALA 28 28 6681 1 . GLN 29 29 6681 1 . LYS 30 30 6681 1 . GLY 31 31 6681 1 . LYS 32 32 6681 1 . LYS 33 33 6681 1 . ASN 34 34 6681 1 . ASP 35 35 6681 1 . TRP 36 36 6681 1 . LYS 37 37 6681 1 . HIS 38 38 6681 1 . ASN 39 39 6681 1 . ILE 40 40 6681 1 . THR 41 41 6681 1 . GLN 42 42 6681 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 6681 _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 $GIP . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6681 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 6681 _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 $GIP . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . ; The sample used was sequentially synthesised using a standard solid-phase Fmoc procedure. ; . . 6681 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6681 _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 'Gastric inhibitory polypeptide' . . . 1 $GIP . . 2 . . mM . . . . 6681 1 2 TFE-d3 . . . . . . . 50 . . % . . . . 6681 1 3 H2O . . . . . . . 50 . . % . . . . 6681 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 6681 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.0 . pH 6681 1 temperature 298 . K 6681 1 pressure 1 . atm 6681 1 stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6681 _Software.ID 1 _Software.Name XWINNMR _Software.Version 3.5 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 6681 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6681 1 processing 6681 1 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 6681 _Software.ID 2 _Software.Name Sparky _Software.Version 3.110 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Goddard and Kneller.' . . 6681 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6681 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6681 _Software.ID 3 _Software.Name CYANA _Software.Version 1.0.6 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Guentert . . 6681 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 6681 3 stop_ save_ save_SYBYL _Software.Sf_category software _Software.Sf_framecode SYBYL _Software.Entry_ID 6681 _Software.ID 4 _Software.Name SYBYL _Software.Version 6.8.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Tripos . . 6681 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6681 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 6681 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6681 _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 DRX . 900 . . . 6681 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 6681 _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 DQF-COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6681 1 2 '2D TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6681 1 3 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6681 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 6681 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQF-COSY _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 6681 _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 6681 _NMR_spec_expt.ID 3 _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_ #################### # 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 6681 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details ; All spectra were referenced internally to the residual 1H signal of F3CCDHOD, resonating at 3.98 ppm and TSP at 0 ppm where necessary. ; 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 H 1 F3CCDHOD 'methylene proton' . . . . ppm 3.98 internal . 1.0 . . . . . . . . . 6681 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 6681 _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 . 6681 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 1 1 TYR HA H 1 4.276 0.001 . 1 . . . . . . . . 6681 1 2 . 1 1 1 1 TYR HB2 H 1 3.294 0.002 . 1 . . . . . . . . 6681 1 3 . 1 1 1 1 TYR HB3 H 1 3.152 0.001 . 1 . . . . . . . . 6681 1 4 . 1 1 2 2 ALA H H 1 8.517 0.002 . 1 . . . . . . . . 6681 1 5 . 1 1 2 2 ALA HA H 1 4.458 0.001 . 1 . . . . . . . . 6681 1 6 . 1 1 2 2 ALA HB1 H 1 1.496 0.001 . 1 . . . . . . . . 6681 1 7 . 1 1 2 2 ALA HB2 H 1 1.496 0.001 . 1 . . . . . . . . 6681 1 8 . 1 1 2 2 ALA HB3 H 1 1.496 0.001 . 1 . . . . . . . . 6681 1 9 . 1 1 3 3 GLU H H 1 8.418 0.001 . 1 . . . . . . . . 6681 1 10 . 1 1 3 3 GLU HA H 1 4.386 0.001 . 1 . . . . . . . . 6681 1 11 . 1 1 3 3 GLU HB2 H 1 2.212 0.000 . 1 . . . . . . . . 6681 1 12 . 1 1 3 3 GLU HB3 H 1 2.151 0.000 . 1 . . . . . . . . 6681 1 13 . 1 1 3 3 GLU HG2 H 1 2.593 0.000 . 1 . . . . . . . . 6681 1 14 . 1 1 3 3 GLU HG3 H 1 2.593 0.000 . 1 . . . . . . . . 6681 1 15 . 1 1 4 4 GLY H H 1 8.410 0.002 . 1 . . . . . . . . 6681 1 16 . 1 1 4 4 GLY HA2 H 1 4.076 0.001 . 1 . . . . . . . . 6681 1 17 . 1 1 4 4 GLY HA3 H 1 4.016 0.002 . 1 . . . . . . . . 6681 1 18 . 1 1 5 5 THR H H 1 7.854 0.001 . 1 . . . . . . . . 6681 1 19 . 1 1 5 5 THR HA H 1 4.290 0.001 . 1 . . . . . . . . 6681 1 20 . 1 1 5 5 THR HG21 H 1 1.273 0.000 . 1 . . . . . . . . 6681 1 21 . 1 1 5 5 THR HG22 H 1 1.273 0.000 . 1 . . . . . . . . 6681 1 22 . 1 1 5 5 THR HG23 H 1 1.273 0.000 . 1 . . . . . . . . 6681 1 23 . 1 1 6 6 PHE H H 1 8.065 0.000 . 1 . . . . . . . . 6681 1 24 . 1 1 6 6 PHE HA H 1 4.503 0.001 . 1 . . . . . . . . 6681 1 25 . 1 1 6 6 PHE HB2 H 1 3.242 0.001 . 1 . . . . . . . . 6681 1 26 . 1 1 6 6 PHE HB3 H 1 3.242 0.001 . 1 . . . . . . . . 6681 1 27 . 1 1 6 6 PHE HZ H 1 7.077 0.002 . 1 . . . . . . . . 6681 1 28 . 1 1 7 7 ILE H H 1 7.927 0.001 . 1 . . . . . . . . 6681 1 29 . 1 1 7 7 ILE HA H 1 3.947 0.001 . 1 . . . . . . . . 6681 1 30 . 1 1 7 7 ILE HB H 1 1.934 0.001 . 1 . . . . . . . . 6681 1 31 . 1 1 7 7 ILE HG12 H 1 1.681 0.001 . 1 . . . . . . . . 6681 1 32 . 1 1 7 7 ILE HG13 H 1 1.309 0.000 . 1 . . . . . . . . 6681 1 33 . 1 1 7 7 ILE HG21 H 1 1.005 0.002 . 1 . . . . . . . . 6681 1 34 . 1 1 7 7 ILE HG22 H 1 1.005 0.002 . 1 . . . . . . . . 6681 1 35 . 1 1 7 7 ILE HG23 H 1 1.005 0.002 . 1 . . . . . . . . 6681 1 36 . 1 1 7 7 ILE HD11 H 1 0.963 0.001 . 1 . . . . . . . . 6681 1 37 . 1 1 7 7 ILE HD12 H 1 0.963 0.001 . 1 . . . . . . . . 6681 1 38 . 1 1 7 7 ILE HD13 H 1 0.963 0.001 . 1 . . . . . . . . 6681 1 39 . 1 1 8 8 SER H H 1 8.052 0.001 . 1 . . . . . . . . 6681 1 40 . 1 1 8 8 SER HA H 1 4.358 0.001 . 1 . . . . . . . . 6681 1 41 . 1 1 8 8 SER HB2 H 1 4.103 0.002 . 1 . . . . . . . . 6681 1 42 . 1 1 8 8 SER HB3 H 1 4.011 0.001 . 1 . . . . . . . . 6681 1 43 . 1 1 9 9 ASP H H 1 8.354 0.001 . 1 . . . . . . . . 6681 1 44 . 1 1 9 9 ASP HA H 1 4.547 0.002 . 1 . . . . . . . . 6681 1 45 . 1 1 9 9 ASP HB2 H 1 3.033 0.001 . 1 . . . . . . . . 6681 1 46 . 1 1 9 9 ASP HB3 H 1 2.881 0.004 . 1 . . . . . . . . 6681 1 47 . 1 1 10 10 TYR H H 1 8.460 0.001 . 1 . . . . . . . . 6681 1 48 . 1 1 10 10 TYR HA H 1 4.228 0.001 . 1 . . . . . . . . 6681 1 49 . 1 1 10 10 TYR HB2 H 1 3.009 0.002 . 1 . . . . . . . . 6681 1 50 . 1 1 10 10 TYR HB3 H 1 2.929 0.001 . 1 . . . . . . . . 6681 1 51 . 1 1 11 11 SER H H 1 8.169 0.001 . 1 . . . . . . . . 6681 1 52 . 1 1 11 11 SER HA H 1 4.118 0.001 . 1 . . . . . . . . 6681 1 53 . 1 1 11 11 SER HB2 H 1 4.170 0.003 . 1 . . . . . . . . 6681 1 54 . 1 1 11 11 SER HB3 H 1 4.036 0.001 . 1 . . . . . . . . 6681 1 55 . 1 1 12 12 ILE H H 1 7.941 0.002 . 1 . . . . . . . . 6681 1 56 . 1 1 12 12 ILE HA H 1 3.892 0.001 . 1 . . . . . . . . 6681 1 57 . 1 1 12 12 ILE HB H 1 2.032 0.000 . 1 . . . . . . . . 6681 1 58 . 1 1 12 12 ILE HG12 H 1 1.844 0.000 . 1 . . . . . . . . 6681 1 59 . 1 1 12 12 ILE HG13 H 1 1.257 0.000 . 1 . . . . . . . . 6681 1 60 . 1 1 12 12 ILE HG21 H 1 1.010 0.001 . 1 . . . . . . . . 6681 1 61 . 1 1 12 12 ILE HG22 H 1 1.010 0.001 . 1 . . . . . . . . 6681 1 62 . 1 1 12 12 ILE HG23 H 1 1.010 0.001 . 1 . . . . . . . . 6681 1 63 . 1 1 12 12 ILE HD11 H 1 0.951 0.001 . 1 . . . . . . . . 6681 1 64 . 1 1 12 12 ILE HD12 H 1 0.951 0.001 . 1 . . . . . . . . 6681 1 65 . 1 1 12 12 ILE HD13 H 1 0.951 0.001 . 1 . . . . . . . . 6681 1 66 . 1 1 13 13 ALA H H 1 8.029 0.001 . 1 . . . . . . . . 6681 1 67 . 1 1 13 13 ALA HA H 1 4.072 0.002 . 1 . . . . . . . . 6681 1 68 . 1 1 13 13 ALA HB1 H 1 1.507 0.000 . 1 . . . . . . . . 6681 1 69 . 1 1 13 13 ALA HB2 H 1 1.507 0.000 . 1 . . . . . . . . 6681 1 70 . 1 1 13 13 ALA HB3 H 1 1.507 0.000 . 1 . . . . . . . . 6681 1 71 . 1 1 14 14 MET H H 1 8.358 0.002 . 1 . . . . . . . . 6681 1 72 . 1 1 14 14 MET HA H 1 4.315 0.001 . 1 . . . . . . . . 6681 1 73 . 1 1 14 14 MET HB2 H 1 2.201 0.001 . 1 . . . . . . . . 6681 1 74 . 1 1 14 14 MET HB3 H 1 2.160 0.001 . 1 . . . . . . . . 6681 1 75 . 1 1 14 14 MET HG2 H 1 2.471 0.001 . 1 . . . . . . . . 6681 1 76 . 1 1 14 14 MET HG3 H 1 2.471 0.001 . 1 . . . . . . . . 6681 1 77 . 1 1 14 14 MET HE1 H 1 1.829 0.000 . 1 . . . . . . . . 6681 1 78 . 1 1 14 14 MET HE2 H 1 1.829 0.000 . 1 . . . . . . . . 6681 1 79 . 1 1 14 14 MET HE3 H 1 1.829 0.000 . 1 . . . . . . . . 6681 1 80 . 1 1 15 15 ASP H H 1 8.282 0.001 . 1 . . . . . . . . 6681 1 81 . 1 1 15 15 ASP HA H 1 4.541 0.004 . 1 . . . . . . . . 6681 1 82 . 1 1 15 15 ASP HB2 H 1 3.276 0.001 . 1 . . . . . . . . 6681 1 83 . 1 1 15 15 ASP HB3 H 1 2.989 0.003 . 1 . . . . . . . . 6681 1 84 . 1 1 16 16 LYS H H 1 8.462 0.001 . 1 . . . . . . . . 6681 1 85 . 1 1 16 16 LYS HA H 1 4.158 0.001 . 1 . . . . . . . . 6681 1 86 . 1 1 16 16 LYS HB2 H 1 2.153 0.001 . 1 . . . . . . . . 6681 1 87 . 1 1 16 16 LYS HB3 H 1 2.029 0.000 . 1 . . . . . . . . 6681 1 88 . 1 1 16 16 LYS HG2 H 1 1.589 0.000 . 1 . . . . . . . . 6681 1 89 . 1 1 16 16 LYS HG3 H 1 1.589 0.000 . 1 . . . . . . . . 6681 1 90 . 1 1 16 16 LYS HD2 H 1 1.751 0.003 . 1 . . . . . . . . 6681 1 91 . 1 1 16 16 LYS HD3 H 1 1.751 0.003 . 1 . . . . . . . . 6681 1 92 . 1 1 17 17 ILE H H 1 8.508 0.001 . 1 . . . . . . . . 6681 1 93 . 1 1 17 17 ILE HA H 1 3.832 0.001 . 1 . . . . . . . . 6681 1 94 . 1 1 17 17 ILE HB H 1 1.974 0.001 . 1 . . . . . . . . 6681 1 95 . 1 1 17 17 ILE HG12 H 1 1.835 0.001 . 1 . . . . . . . . 6681 1 96 . 1 1 17 17 ILE HG13 H 1 1.212 0.001 . 1 . . . . . . . . 6681 1 97 . 1 1 17 17 ILE HG21 H 1 0.962 0.000 . 1 . . . . . . . . 6681 1 98 . 1 1 17 17 ILE HG22 H 1 0.962 0.000 . 1 . . . . . . . . 6681 1 99 . 1 1 17 17 ILE HG23 H 1 0.962 0.000 . 1 . . . . . . . . 6681 1 100 . 1 1 17 17 ILE HD11 H 1 0.908 0.001 . 1 . . . . . . . . 6681 1 101 . 1 1 17 17 ILE HD12 H 1 0.908 0.001 . 1 . . . . . . . . 6681 1 102 . 1 1 17 17 ILE HD13 H 1 0.908 0.001 . 1 . . . . . . . . 6681 1 103 . 1 1 18 18 HIS H H 1 8.433 0.001 . 1 . . . . . . . . 6681 1 104 . 1 1 18 18 HIS HA H 1 4.534 0.003 . 1 . . . . . . . . 6681 1 105 . 1 1 18 18 HIS HB2 H 1 3.502 0.001 . 1 . . . . . . . . 6681 1 106 . 1 1 18 18 HIS HB3 H 1 3.454 0.003 . 1 . . . . . . . . 6681 1 107 . 1 1 18 18 HIS HD2 H 1 7.364 0.000 . 1 . . . . . . . . 6681 1 108 . 1 1 19 19 GLN H H 1 8.471 0.001 . 1 . . . . . . . . 6681 1 109 . 1 1 19 19 GLN HA H 1 4.237 0.002 . 1 . . . . . . . . 6681 1 110 . 1 1 19 19 GLN HB2 H 1 2.401 0.001 . 1 . . . . . . . . 6681 1 111 . 1 1 19 19 GLN HB3 H 1 2.364 0.001 . 1 . . . . . . . . 6681 1 112 . 1 1 19 19 GLN HG2 H 1 2.673 0.000 . 1 . . . . . . . . 6681 1 113 . 1 1 19 19 GLN HG3 H 1 2.459 0.001 . 1 . . . . . . . . 6681 1 114 . 1 1 19 19 GLN HE21 H 1 7.018 0.000 . 1 . . . . . . . . 6681 1 115 . 1 1 19 19 GLN HE22 H 1 6.609 0.000 . 1 . . . . . . . . 6681 1 116 . 1 1 20 20 GLN H H 1 8.401 0.001 . 1 . . . . . . . . 6681 1 117 . 1 1 20 20 GLN HA H 1 4.126 0.002 . 1 . . . . . . . . 6681 1 118 . 1 1 20 20 GLN HB2 H 1 2.363 0.000 . 1 . . . . . . . . 6681 1 119 . 1 1 20 20 GLN HB3 H 1 2.301 0.006 . 1 . . . . . . . . 6681 1 120 . 1 1 20 20 GLN HG2 H 1 2.567 0.002 . 1 . . . . . . . . 6681 1 121 . 1 1 20 20 GLN HG3 H 1 2.514 0.001 . 1 . . . . . . . . 6681 1 122 . 1 1 20 20 GLN HE21 H 1 7.344 0.001 . 1 . . . . . . . . 6681 1 123 . 1 1 20 20 GLN HE22 H 1 6.547 0.000 . 1 . . . . . . . . 6681 1 124 . 1 1 21 21 ASP H H 1 8.671 0.001 . 1 . . . . . . . . 6681 1 125 . 1 1 21 21 ASP HA H 1 4.624 0.000 . 1 . . . . . . . . 6681 1 126 . 1 1 21 21 ASP HB2 H 1 3.241 0.002 . 1 . . . . . . . . 6681 1 127 . 1 1 21 21 ASP HB3 H 1 2.972 0.001 . 1 . . . . . . . . 6681 1 128 . 1 1 22 22 PHE H H 1 8.340 0.001 . 1 . . . . . . . . 6681 1 129 . 1 1 22 22 PHE HA H 1 4.533 0.001 . 1 . . . . . . . . 6681 1 130 . 1 1 22 22 PHE HB2 H 1 3.393 0.003 . 1 . . . . . . . . 6681 1 131 . 1 1 22 22 PHE HB3 H 1 3.267 0.001 . 1 . . . . . . . . 6681 1 132 . 1 1 23 23 VAL H H 1 8.524 0.001 . 1 . . . . . . . . 6681 1 133 . 1 1 23 23 VAL HA H 1 3.611 0.002 . 1 . . . . . . . . 6681 1 134 . 1 1 23 23 VAL HB H 1 2.283 0.001 . 1 . . . . . . . . 6681 1 135 . 1 1 23 23 VAL HG11 H 1 1.280 0.001 . 1 . . . . . . . . 6681 1 136 . 1 1 23 23 VAL HG12 H 1 1.280 0.001 . 1 . . . . . . . . 6681 1 137 . 1 1 23 23 VAL HG13 H 1 1.280 0.001 . 1 . . . . . . . . 6681 1 138 . 1 1 23 23 VAL HG21 H 1 1.073 0.001 . 1 . . . . . . . . 6681 1 139 . 1 1 23 23 VAL HG22 H 1 1.073 0.001 . 1 . . . . . . . . 6681 1 140 . 1 1 23 23 VAL HG23 H 1 1.073 0.001 . 1 . . . . . . . . 6681 1 141 . 1 1 24 24 ASN H H 1 8.422 0.001 . 1 . . . . . . . . 6681 1 142 . 1 1 24 24 ASN HA H 1 4.497 0.003 . 1 . . . . . . . . 6681 1 143 . 1 1 24 24 ASN HB2 H 1 3.144 0.000 . 1 . . . . . . . . 6681 1 144 . 1 1 24 24 ASN HB3 H 1 2.877 0.002 . 1 . . . . . . . . 6681 1 145 . 1 1 24 24 ASN HD21 H 1 7.581 0.001 . 1 . . . . . . . . 6681 1 146 . 1 1 24 24 ASN HD22 H 1 6.705 0.001 . 1 . . . . . . . . 6681 1 147 . 1 1 25 25 TRP H H 1 8.241 0.001 . 1 . . . . . . . . 6681 1 148 . 1 1 25 25 TRP HA H 1 4.296 0.001 . 1 . . . . . . . . 6681 1 149 . 1 1 25 25 TRP HB2 H 1 3.741 0.001 . 1 . . . . . . . . 6681 1 150 . 1 1 25 25 TRP HB3 H 1 3.371 0.001 . 1 . . . . . . . . 6681 1 151 . 1 1 25 25 TRP HD1 H 1 7.220 0.002 . 1 . . . . . . . . 6681 1 152 . 1 1 25 25 TRP HE1 H 1 9.778 0.000 . 1 . . . . . . . . 6681 1 153 . 1 1 25 25 TRP HE3 H 1 7.391 0.001 . 1 . . . . . . . . 6681 1 154 . 1 1 25 25 TRP HZ2 H 1 7.440 0.002 . 1 . . . . . . . . 6681 1 155 . 1 1 25 25 TRP HZ3 H 1 7.093 0.001 . 1 . . . . . . . . 6681 1 156 . 1 1 25 25 TRP HH2 H 1 7.228 0.001 . 1 . . . . . . . . 6681 1 157 . 1 1 26 26 LEU H H 1 8.695 0.001 . 1 . . . . . . . . 6681 1 158 . 1 1 26 26 LEU HA H 1 3.602 0.002 . 1 . . . . . . . . 6681 1 159 . 1 1 26 26 LEU HB2 H 1 1.762 0.000 . 1 . . . . . . . . 6681 1 160 . 1 1 26 26 LEU HB3 H 1 1.762 0.000 . 1 . . . . . . . . 6681 1 161 . 1 1 26 26 LEU HG H 1 1.557 0.006 . 1 . . . . . . . . 6681 1 162 . 1 1 26 26 LEU HD11 H 1 0.905 0.000 . 1 . . . . . . . . 6681 1 163 . 1 1 26 26 LEU HD12 H 1 0.905 0.000 . 1 . . . . . . . . 6681 1 164 . 1 1 26 26 LEU HD13 H 1 0.905 0.000 . 1 . . . . . . . . 6681 1 165 . 1 1 26 26 LEU HD21 H 1 0.857 0.000 . 1 . . . . . . . . 6681 1 166 . 1 1 26 26 LEU HD22 H 1 0.857 0.000 . 1 . . . . . . . . 6681 1 167 . 1 1 26 26 LEU HD23 H 1 0.857 0.000 . 1 . . . . . . . . 6681 1 168 . 1 1 27 27 LEU H H 1 8.674 0.001 . 1 . . . . . . . . 6681 1 169 . 1 1 27 27 LEU HA H 1 4.008 0.002 . 1 . . . . . . . . 6681 1 170 . 1 1 27 27 LEU HB2 H 1 1.987 0.001 . 1 . . . . . . . . 6681 1 171 . 1 1 27 27 LEU HB3 H 1 1.987 0.001 . 1 . . . . . . . . 6681 1 172 . 1 1 27 27 LEU HG H 1 1.498 0.002 . 1 . . . . . . . . 6681 1 173 . 1 1 27 27 LEU HD11 H 1 0.952 0.001 . 1 . . . . . . . . 6681 1 174 . 1 1 27 27 LEU HD12 H 1 0.952 0.001 . 1 . . . . . . . . 6681 1 175 . 1 1 27 27 LEU HD13 H 1 0.952 0.001 . 1 . . . . . . . . 6681 1 176 . 1 1 27 27 LEU HD21 H 1 0.893 0.000 . 1 . . . . . . . . 6681 1 177 . 1 1 27 27 LEU HD22 H 1 0.893 0.000 . 1 . . . . . . . . 6681 1 178 . 1 1 27 27 LEU HD23 H 1 0.893 0.000 . 1 . . . . . . . . 6681 1 179 . 1 1 28 28 ALA H H 1 7.968 0.001 . 1 . . . . . . . . 6681 1 180 . 1 1 28 28 ALA HA H 1 4.162 0.000 . 1 . . . . . . . . 6681 1 181 . 1 1 28 28 ALA HB1 H 1 1.509 0.001 . 1 . . . . . . . . 6681 1 182 . 1 1 28 28 ALA HB2 H 1 1.509 0.001 . 1 . . . . . . . . 6681 1 183 . 1 1 28 28 ALA HB3 H 1 1.509 0.001 . 1 . . . . . . . . 6681 1 184 . 1 1 29 29 GLN H H 1 7.841 0.002 . 1 . . . . . . . . 6681 1 185 . 1 1 29 29 GLN HA H 1 3.933 0.001 . 1 . . . . . . . . 6681 1 186 . 1 1 29 29 GLN HB2 H 1 1.848 0.001 . 1 . . . . . . . . 6681 1 187 . 1 1 29 29 GLN HB3 H 1 1.848 0.001 . 1 . . . . . . . . 6681 1 188 . 1 1 29 29 GLN HG2 H 1 1.972 0.002 . 1 . . . . . . . . 6681 1 189 . 1 1 29 29 GLN HG3 H 1 1.972 0.002 . 1 . . . . . . . . 6681 1 190 . 1 1 29 29 GLN HE21 H 1 5.960 0.001 . 1 . . . . . . . . 6681 1 191 . 1 1 29 29 GLN HE22 H 1 5.889 0.000 . 1 . . . . . . . . 6681 1 192 . 1 1 30 30 LYS H H 1 8.034 0.001 . 1 . . . . . . . . 6681 1 193 . 1 1 30 30 LYS HA H 1 4.108 0.001 . 1 . . . . . . . . 6681 1 194 . 1 1 30 30 LYS HB2 H 1 1.933 0.000 . 1 . . . . . . . . 6681 1 195 . 1 1 30 30 LYS HB3 H 1 1.933 0.000 . 1 . . . . . . . . 6681 1 196 . 1 1 31 31 GLY H H 1 8.150 0.001 . 1 . . . . . . . . 6681 1 197 . 1 1 31 31 GLY HA2 H 1 4.006 0.004 . 1 . . . . . . . . 6681 1 198 . 1 1 31 31 GLY HA3 H 1 3.908 0.003 . 1 . . . . . . . . 6681 1 199 . 1 1 32 32 LYS H H 1 7.775 0.001 . 1 . . . . . . . . 6681 1 200 . 1 1 32 32 LYS HA H 1 4.281 0.002 . 1 . . . . . . . . 6681 1 201 . 1 1 32 32 LYS HB2 H 1 1.927 0.000 . 1 . . . . . . . . 6681 1 202 . 1 1 32 32 LYS HB3 H 1 1.893 0.000 . 1 . . . . . . . . 6681 1 203 . 1 1 32 32 LYS HG2 H 1 1.570 0.000 . 1 . . . . . . . . 6681 1 204 . 1 1 32 32 LYS HG3 H 1 1.570 0.000 . 1 . . . . . . . . 6681 1 205 . 1 1 32 32 LYS HD2 H 1 1.481 0.001 . 1 . . . . . . . . 6681 1 206 . 1 1 32 32 LYS HD3 H 1 1.481 0.001 . 1 . . . . . . . . 6681 1 207 . 1 1 33 33 LYS H H 1 8.006 0.001 . 1 . . . . . . . . 6681 1 208 . 1 1 33 33 LYS HA H 1 4.279 0.000 . 1 . . . . . . . . 6681 1 209 . 1 1 33 33 LYS HB2 H 1 1.928 0.001 . 1 . . . . . . . . 6681 1 210 . 1 1 33 33 LYS HB3 H 1 1.863 0.001 . 1 . . . . . . . . 6681 1 211 . 1 1 33 33 LYS HG2 H 1 1.537 0.001 . 1 . . . . . . . . 6681 1 212 . 1 1 33 33 LYS HG3 H 1 1.537 0.001 . 1 . . . . . . . . 6681 1 213 . 1 1 33 33 LYS HD2 H 1 1.473 0.000 . 1 . . . . . . . . 6681 1 214 . 1 1 33 33 LYS HD3 H 1 1.473 0.000 . 1 . . . . . . . . 6681 1 215 . 1 1 34 34 ASN H H 1 8.158 0.002 . 1 . . . . . . . . 6681 1 216 . 1 1 34 34 ASN HA H 1 4.719 0.001 . 1 . . . . . . . . 6681 1 217 . 1 1 34 34 ASN HB2 H 1 2.787 0.000 . 1 . . . . . . . . 6681 1 218 . 1 1 34 34 ASN HB3 H 1 2.760 0.001 . 1 . . . . . . . . 6681 1 219 . 1 1 34 34 ASN HD21 H 1 7.434 0.000 . 1 . . . . . . . . 6681 1 220 . 1 1 34 34 ASN HD22 H 1 6.729 0.000 . 1 . . . . . . . . 6681 1 221 . 1 1 35 35 ASP H H 1 8.199 0.002 . 1 . . . . . . . . 6681 1 222 . 1 1 35 35 ASP HA H 1 4.738 0.001 . 1 . . . . . . . . 6681 1 223 . 1 1 35 35 ASP HB2 H 1 2.941 0.005 . 1 . . . . . . . . 6681 1 224 . 1 1 35 35 ASP HB3 H 1 2.870 0.002 . 1 . . . . . . . . 6681 1 225 . 1 1 36 36 TRP H H 1 7.995 0.000 . 1 . . . . . . . . 6681 1 226 . 1 1 36 36 TRP HA H 1 4.620 0.001 . 1 . . . . . . . . 6681 1 227 . 1 1 36 36 TRP HB2 H 1 3.402 0.000 . 1 . . . . . . . . 6681 1 228 . 1 1 36 36 TRP HB3 H 1 3.402 0.000 . 1 . . . . . . . . 6681 1 229 . 1 1 36 36 TRP HD1 H 1 7.348 0.001 . 1 . . . . . . . . 6681 1 230 . 1 1 36 36 TRP HE1 H 1 9.979 0.001 . 1 . . . . . . . . 6681 1 231 . 1 1 36 36 TRP HE3 H 1 7.644 0.001 . 1 . . . . . . . . 6681 1 232 . 1 1 36 36 TRP HZ2 H 1 7.525 0.002 . 1 . . . . . . . . 6681 1 233 . 1 1 36 36 TRP HZ3 H 1 7.183 0.001 . 1 . . . . . . . . 6681 1 234 . 1 1 36 36 TRP HH2 H 1 7.267 0.001 . 1 . . . . . . . . 6681 1 235 . 1 1 37 37 LYS H H 1 7.811 0.000 . 1 . . . . . . . . 6681 1 236 . 1 1 37 37 LYS HA H 1 4.117 0.001 . 1 . . . . . . . . 6681 1 237 . 1 1 37 37 LYS HB2 H 1 1.598 0.001 . 1 . . . . . . . . 6681 1 238 . 1 1 37 37 LYS HB3 H 1 1.598 0.001 . 1 . . . . . . . . 6681 1 239 . 1 1 37 37 LYS HG2 H 1 1.151 0.001 . 1 . . . . . . . . 6681 1 240 . 1 1 37 37 LYS HG3 H 1 1.151 0.001 . 1 . . . . . . . . 6681 1 241 . 1 1 37 37 LYS HD2 H 1 1.729 0.002 . 1 . . . . . . . . 6681 1 242 . 1 1 37 37 LYS HD3 H 1 1.729 0.002 . 1 . . . . . . . . 6681 1 243 . 1 1 38 38 HIS H H 1 8.068 0.000 . 1 . . . . . . . . 6681 1 244 . 1 1 38 38 HIS HA H 1 4.638 0.001 . 1 . . . . . . . . 6681 1 245 . 1 1 38 38 HIS HB2 H 1 3.333 0.001 . 1 . . . . . . . . 6681 1 246 . 1 1 38 38 HIS HB3 H 1 3.195 0.001 . 1 . . . . . . . . 6681 1 247 . 1 1 38 38 HIS HD2 H 1 7.300 0.001 . 1 . . . . . . . . 6681 1 248 . 1 1 38 38 HIS HE1 H 1 8.571 0.000 . 1 . . . . . . . . 6681 1 249 . 1 1 39 39 ASN H H 1 8.293 0.001 . 1 . . . . . . . . 6681 1 250 . 1 1 39 39 ASN HA H 1 4.785 0.000 . 1 . . . . . . . . 6681 1 251 . 1 1 39 39 ASN HB2 H 1 2.905 0.001 . 1 . . . . . . . . 6681 1 252 . 1 1 39 39 ASN HB3 H 1 2.837 0.004 . 1 . . . . . . . . 6681 1 253 . 1 1 39 39 ASN HD21 H 1 7.485 0.000 . 1 . . . . . . . . 6681 1 254 . 1 1 39 39 ASN HD22 H 1 6.822 0.000 . 1 . . . . . . . . 6681 1 255 . 1 1 40 40 ILE H H 1 8.017 0.001 . 1 . . . . . . . . 6681 1 256 . 1 1 40 40 ILE HA H 1 4.294 0.001 . 1 . . . . . . . . 6681 1 257 . 1 1 40 40 ILE HB H 1 2.001 0.002 . 1 . . . . . . . . 6681 1 258 . 1 1 40 40 ILE HG12 H 1 1.547 0.000 . 1 . . . . . . . . 6681 1 259 . 1 1 40 40 ILE HG13 H 1 1.272 0.000 . 1 . . . . . . . . 6681 1 260 . 1 1 40 40 ILE HG21 H 1 0.991 0.000 . 1 . . . . . . . . 6681 1 261 . 1 1 40 40 ILE HG22 H 1 0.991 0.000 . 1 . . . . . . . . 6681 1 262 . 1 1 40 40 ILE HG23 H 1 0.991 0.000 . 1 . . . . . . . . 6681 1 263 . 1 1 40 40 ILE HD11 H 1 0.944 0.001 . 1 . . . . . . . . 6681 1 264 . 1 1 40 40 ILE HD12 H 1 0.944 0.001 . 1 . . . . . . . . 6681 1 265 . 1 1 40 40 ILE HD13 H 1 0.944 0.001 . 1 . . . . . . . . 6681 1 266 . 1 1 41 41 THR H H 1 7.937 0.000 . 1 . . . . . . . . 6681 1 267 . 1 1 41 41 THR HA H 1 4.435 0.001 . 1 . . . . . . . . 6681 1 268 . 1 1 41 41 THR HB H 1 4.330 0.000 . 1 . . . . . . . . 6681 1 269 . 1 1 41 41 THR HG21 H 1 1.291 0.000 . 1 . . . . . . . . 6681 1 270 . 1 1 41 41 THR HG22 H 1 1.291 0.000 . 1 . . . . . . . . 6681 1 271 . 1 1 41 41 THR HG23 H 1 1.291 0.000 . 1 . . . . . . . . 6681 1 272 . 1 1 42 42 GLN H H 1 8.063 0.000 . 1 . . . . . . . . 6681 1 273 . 1 1 42 42 GLN HA H 1 4.440 0.003 . 1 . . . . . . . . 6681 1 274 . 1 1 42 42 GLN HB2 H 1 2.263 0.005 . 1 . . . . . . . . 6681 1 275 . 1 1 42 42 GLN HB3 H 1 2.087 0.001 . 1 . . . . . . . . 6681 1 276 . 1 1 42 42 GLN HG2 H 1 2.419 0.000 . 1 . . . . . . . . 6681 1 277 . 1 1 42 42 GLN HG3 H 1 2.419 0.000 . 1 . . . . . . . . 6681 1 stop_ save_