data_7049 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 7049 _Entry.Title ; 1H chemical shifts of the fifth transmembrane segment of Na,K-ATPase in SDS micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2006-03-31 _Entry.Accession_date 2006-03-31 _Entry.Last_release_date 2006-08-31 _Entry.Original_release_date 2006-08-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Jarl Underhaug . . . 7049 2 Louise Jakobsen . Odgaard . 7049 3 Peter Fojan . . . 7049 4 Mikael Esmann . . . 7049 5 Anders Malmendal . . . 7049 6 'Niels Chr.' Nielsen . . . 7049 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 7049 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 4 7049 '1H chemical shifts' 209 7049 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 . . 2006-08-31 2006-03-31 original author . 7049 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID . 5765 . 7049 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 7049 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16904671 _Citation.Full_citation . _Citation.Title ; NMR studies of the fifth transmembrane segment of Na(+),K(+)-ATPase reveals a non-helical ion-binding region. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 580 _Citation.Journal_issue 20 _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 4777 _Citation.Page_last 4783 _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 Jarl Underhaug . . . 7049 1 2 Louise Jakobsen . Odgaard . 7049 1 3 Mikael Esmann . . . 7049 1 4 Anders Malmendal . . . 7049 1 5 'Niels Chr.' Nielsen . . . 7049 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 7049 _Assembly.ID 1 _Assembly.Name 'M5 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details 'M5 monomer in SDS micelle' _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 M5 1 $M5 . . yes Other no no . . . 7049 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_M5 _Entity.Sf_category entity _Entity.Sf_framecode M5 _Entity.Entry_ID 7049 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'M5 peptide from Na,K-ATPase' _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 ; KKSIAYTLTSNIPEITPFLI FIIANIPL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _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 3B8E . "Crystal Structure Of The Sodium-Potassium Pump" . . . . . 100.00 998 100.00 100.00 8.19e-08 . . . . 7049 1 2 no PDB 3KDP . "Crystal Structure Of The Sodium-potassium Pump" . . . . . 100.00 998 100.00 100.00 8.19e-08 . . . . 7049 1 3 no PDB 3N23 . "Crystal Structure Of The High Affinity Complex Between Ouabain And The E2p Form Of The Sodium-potassium Pump" . . . . . 100.00 992 100.00 100.00 8.58e-08 . . . . 7049 1 4 no PDB 3N2F . "Crystal Structure Of The Sodium-Potassium Pump" . . . . . 100.00 992 100.00 100.00 8.58e-08 . . . . 7049 1 5 no PDB 3WGU . "Crystal Structure Of A Na+-bound Na+,k+-atpase Preceding The E1p State Without Oligomycin" . . . . . 100.00 1016 100.00 100.00 8.47e-08 . . . . 7049 1 6 no PDB 3WGV . "Crystal Structure Of A Na+-bound Na+,k+-atpase Preceding The E1p State With Oligomycin" . . . . . 100.00 1016 100.00 100.00 8.47e-08 . . . . 7049 1 7 no PDB 4HQJ . "Crystal Structure Of Na+,k+-atpase In The Na+-bound State" . . . . . 100.00 1021 100.00 100.00 1.97e-08 . . . . 7049 1 8 no PDB 4HYT . "Na,k-atpase In The E2p State With Bound Ouabain And Mg2+ In The Cation-binding Site" . . . . . 100.00 1021 100.00 100.00 8.33e-08 . . . . 7049 1 9 no DBJ BAA00061 . "Na,K-ATPase alpha-subunit [Homo sapiens]" . . . . . 100.00 1023 100.00 100.00 1.54e-08 . . . . 7049 1 10 no DBJ BAE28712 . "unnamed protein product [Mus musculus]" . . . . . 100.00 406 100.00 100.00 2.35e-08 . . . . 7049 1 11 no DBJ BAE29635 . "unnamed protein product [Mus musculus]" . . . . . 100.00 790 100.00 100.00 3.77e-08 . . . . 7049 1 12 no DBJ BAE34957 . "unnamed protein product [Mus musculus]" . . . . . 100.00 1023 100.00 100.00 1.54e-08 . . . . 7049 1 13 no DBJ BAG10675 . "sodium/potassium-transporting ATPase subunit alpha-1 precursor [synthetic construct]" . . . . . 100.00 1023 100.00 100.00 1.54e-08 . . . . 7049 1 14 no EMBL CAA26581 . "unnamed protein product [Ovis aries]" . . . . . 100.00 1021 100.00 100.00 1.25e-08 . . . . 7049 1 15 no EMBL CAA26582 . "unnamed protein product [Ovis aries]" . . . . . 100.00 1016 100.00 100.00 1.51e-08 . . . . 7049 1 16 no EMBL CAA27576 . "unnamed protein product [Sus scrofa]" . . . . . 100.00 1021 100.00 100.00 1.97e-08 . . . . 7049 1 17 no EMBL CAA27840 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1023 100.00 100.00 1.54e-08 . . . . 7049 1 18 no EMBL CAA29306 . "sodium/potassium-transporting ATPase alpha-1 chain precursor [Rattus norvegicus]" . . . . . 100.00 1023 100.00 100.00 1.69e-08 . . . . 7049 1 19 no GB AAA19022 . "Na+-K+-ATPase alpha 1 subunit [Xenopus laevis]" . . . . . 100.00 1025 100.00 100.00 1.28e-08 . . . . 7049 1 20 no GB AAA31002 . "Na+, K+-ATPase alpha-subunit precursor [Sus scrofa]" . . . . . 100.00 1021 100.00 100.00 2.09e-08 . . . . 7049 1 21 no GB AAA40775 . "(Na+ and K+) ATPase, alpha catalytic subunit precursor [Rattus norvegicus]" . . . . . 100.00 1023 100.00 100.00 1.69e-08 . . . . 7049 1 22 no GB AAA41671 . "Na,K-ATPase alpha-1 subunit [Rattus norvegicus]" . . . . . 100.00 1023 100.00 100.00 2.22e-08 . . . . 7049 1 23 no GB AAA48607 . "ATPase [Gallus gallus]" . . . . . 100.00 1021 100.00 100.00 1.25e-08 . . . . 7049 1 24 no PRF 1109241A . "ATPase alpha,Na/K" . . . . . 100.00 1021 100.00 100.00 1.25e-08 . . . . 7049 1 25 no PRF 1208322A . "ATPase alpha,Na/K" . . . . . 100.00 1023 100.00 100.00 1.54e-08 . . . . 7049 1 26 no PRF 1210234A . "ATPase alpha,Na/K" . . . . . 100.00 1021 100.00 100.00 1.73e-08 . . . . 7049 1 27 no PRF 1309271A . "ATPase alpha1,Na/K" . . . . . 100.00 1022 100.00 100.00 1.73e-08 . . . . 7049 1 28 no PRF 1513185A . "Na/K ATPase alpha" . . . . . 100.00 1025 100.00 100.00 1.25e-08 . . . . 7049 1 29 no REF NP_000692 . "sodium/potassium-transporting ATPase subunit alpha-1 isoform a [Homo sapiens]" . . . . . 100.00 1023 100.00 100.00 1.54e-08 . . . . 7049 1 30 no REF NP_001003306 . "sodium/potassium-transporting ATPase subunit alpha-1 precursor [Canis lupus familiaris]" . . . . . 100.00 1021 100.00 100.00 1.28e-08 . . . . 7049 1 31 no REF NP_001009360 . "sodium/potassium-transporting ATPase subunit alpha-1 precursor [Ovis aries]" . . . . . 100.00 1021 100.00 100.00 1.25e-08 . . . . 7049 1 32 no REF NP_001070266 . "sodium/potassium-transporting ATPase subunit alpha-1 [Bos taurus]" . . . . . 100.00 1021 100.00 100.00 1.45e-08 . . . . 7049 1 33 no REF NP_001082580 . "ATPase, Na+/K+ transporting, alpha 1 polypeptide [Xenopus laevis]" . . . . . 100.00 1023 100.00 100.00 1.54e-08 . . . . 7049 1 34 no SP P04074 . "RecName: Full=Sodium/potassium-transporting ATPase subunit alpha-1; Short=Na(+)/K(+) ATPase alpha-1 subunit; AltName: Full=Sodi" . . . . . 100.00 1021 100.00 100.00 1.25e-08 . . . . 7049 1 35 no SP P05023 . "RecName: Full=Sodium/potassium-transporting ATPase subunit alpha-1; Short=Na(+)/K(+) ATPase alpha-1 subunit; AltName: Full=Sodi" . . . . . 100.00 1023 100.00 100.00 1.54e-08 . . . . 7049 1 36 no SP P05024 . "RecName: Full=Sodium/potassium-transporting ATPase subunit alpha-1; Short=Na(+)/K(+) ATPase alpha-1 subunit; AltName: Full=Sodi" . . . . . 100.00 1021 100.00 100.00 1.97e-08 . . . . 7049 1 37 no SP P06685 . "RecName: Full=Sodium/potassium-transporting ATPase subunit alpha-1; Short=Na(+)/K(+) ATPase alpha-1 subunit; AltName: Full=Sodi" . . . . . 100.00 1023 100.00 100.00 1.69e-08 . . . . 7049 1 38 no SP P09572 . "RecName: Full=Sodium/potassium-transporting ATPase subunit alpha-1; Short=Na(+)/K(+) ATPase alpha-1 subunit; AltName: Full=Sodi" . . . . . 100.00 1021 100.00 100.00 1.25e-08 . . . . 7049 1 39 no TPG DAA31562 . "TPA: sodium/potassium-transporting ATPase subunit alpha-1 precursor [Bos taurus]" . . . . . 100.00 1018 100.00 100.00 1.28e-08 . . . . 7049 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 1 773 LYS . 7049 1 2 774 LYS . 7049 1 3 775 SER . 7049 1 4 776 ILE . 7049 1 5 777 ALA . 7049 1 6 778 TYR . 7049 1 7 779 THR . 7049 1 8 780 LEU . 7049 1 9 781 THR . 7049 1 10 782 SER . 7049 1 11 783 ASN . 7049 1 12 784 ILE . 7049 1 13 785 PRO . 7049 1 14 786 GLU . 7049 1 15 787 ILE . 7049 1 16 788 THR . 7049 1 17 789 PRO . 7049 1 18 790 PHE . 7049 1 19 791 LEU . 7049 1 20 792 ILE . 7049 1 21 793 PHE . 7049 1 22 794 ILE . 7049 1 23 795 ILE . 7049 1 24 796 ALA . 7049 1 25 797 ASN . 7049 1 26 798 ILE . 7049 1 27 799 PRO . 7049 1 28 800 LEU . 7049 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . LYS 1 1 7049 1 . LYS 2 2 7049 1 . SER 3 3 7049 1 . ILE 4 4 7049 1 . ALA 5 5 7049 1 . TYR 6 6 7049 1 . THR 7 7 7049 1 . LEU 8 8 7049 1 . THR 9 9 7049 1 . SER 10 10 7049 1 . ASN 11 11 7049 1 . ILE 12 12 7049 1 . PRO 13 13 7049 1 . GLU 14 14 7049 1 . ILE 15 15 7049 1 . THR 16 16 7049 1 . PRO 17 17 7049 1 . PHE 18 18 7049 1 . LEU 19 19 7049 1 . ILE 20 20 7049 1 . PHE 21 21 7049 1 . ILE 22 22 7049 1 . ILE 23 23 7049 1 . ALA 24 24 7049 1 . ASN 25 25 7049 1 . ILE 26 26 7049 1 . PRO 27 27 7049 1 . LEU 28 28 7049 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 7049 _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 $M5 . 9606 . no 'Homo sapiens' Human . . Eukaryota Metazoa Homo Sapiens . . . . . . . . . . . . . . . . . . . . . 7049 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 7049 _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 $M5 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7049 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_2.5mM _Sample.Sf_category sample _Sample.Sf_framecode 2.5mM _Sample.Entry_ID 7049 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'Peptide in SDS micelle; 15N labeling on A5, L8, L191 and A24.' _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 'M5 peptide from Na,K-ATPase' [15N]-ALA5,LEU8,LEU19,ALA24 . . 1 $M5 . peptide 2.5 . . mM . . . . 7049 1 2 SDS-d25 . . . . . . lipid 400 . . mM . . . . 7049 1 3 NaCl . . . . . . salt 100 . . mM . . . . 7049 1 4 'Sodium phosphate' . . . . . . buffer 20 . . mM . . . . 7049 1 stop_ save_ save_5.0mM _Sample.Sf_category sample _Sample.Sf_framecode 5.0mM _Sample.Entry_ID 7049 _Sample.ID 2 _Sample.Type micelle _Sample.Sub_type . _Sample.Details 'Peptide in SDS micelle' _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 'M5 peptide from Na,K-ATPase' [15N]-ALA5,LEU8,LEU19,ALA24 . . 1 $M5 . protein 5.0 . . mM . . . . 7049 2 2 SDS-d25 . . . . . . lipid 400 . . mM . . . . 7049 2 3 NaCl . . . . . . salt 100 . . mM . . . . 7049 2 4 'Sodium phosphate' . . . . . . buffer 20 . . mM . . . . 7049 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 7049 _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 7.0 0.1 pH 7049 1 temperature 313 0.1 K 7049 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_400MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 400MHz _NMR_spectrometer.Entry_ID 7049 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 400.13 save_ save_800MHz _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 800MHz _NMR_spectrometer.Entry_ID 7049 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 799.81 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 7049 _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 no . . . . . . . . . . 2 $5.0mM . . . 1 $conditions_1 . . . 1 $400MHz . . . . . . . . . . . . . . . . 7049 1 2 TOCSY no . . . . . . . . . . 1 $2.5mM . . . 1 $conditions_1 . . . 2 $800MHz . . . . . . . . . . . . . . . . 7049 1 3 NOESY no . . . . . . . . . . 1 $2.5mM . . . 1 $conditions_1 . . . 2 $800MHz . . . . . . . . . . . . . . . . 7049 1 4 HSQC-NOESY no . . . . . . . . . . 1 $2.5mM . . . 1 $conditions_1 . . . 2 $800MHz . . . . . . . . . . . . . . . . 7049 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 7049 _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 H 1 H2O protons . . . . ppm 4.61 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 7049 1 N 15 H2O protons . . . . ppm 4.61 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 7049 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 7049 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 DQF-COSY 2 $5.0mM isotropic 7049 1 2 TOCSY 1 $2.5mM isotropic 7049 1 3 NOESY 1 $2.5mM isotropic 7049 1 4 HSQC-NOESY 1 $2.5mM isotropic 7049 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 LYS H H 1 8.31 0.01 . 1 . . . . 773 LYS HN . 7049 1 2 . 1 1 1 1 LYS HA H 1 4.34 0.01 . 1 . . . . 773 LYS HA . 7049 1 3 . 1 1 1 1 LYS HB2 H 1 2.04 0.01 . 1 . . . . 773 LYS HB2 . 7049 1 4 . 1 1 1 1 LYS HB3 H 1 2.04 0.01 . 1 . . . . 773 LYS HB3 . 7049 1 5 . 1 1 1 1 LYS HG2 H 1 1.78 0.01 . 2 . . . . 773 LYS HG2 . 7049 1 6 . 1 1 1 1 LYS HG3 H 1 1.68 0.01 . 2 . . . . 773 LYS HG3 . 7049 1 7 . 1 1 1 1 LYS HD2 H 1 1.95 0.01 . 1 . . . . 773 LYS HD2 . 7049 1 8 . 1 1 1 1 LYS HD3 H 1 1.95 0.01 . 1 . . . . 773 LYS HD3 . 7049 1 9 . 1 1 1 1 LYS HE2 H 1 3.26 0.01 . 1 . . . . 773 LYS HE2 . 7049 1 10 . 1 1 1 1 LYS HE3 H 1 3.26 0.01 . 1 . . . . 773 LYS HE3 . 7049 1 11 . 1 1 2 2 LYS H H 1 8.41 0.01 . 1 . . . . 774 LYS HN . 7049 1 12 . 1 1 2 2 LYS HA H 1 4.40 0.01 . 1 . . . . 774 LYS HA . 7049 1 13 . 1 1 2 2 LYS HB2 H 1 2.08 0.01 . 1 . . . . 774 LYS HB2 . 7049 1 14 . 1 1 2 2 LYS HB3 H 1 2.08 0.01 . 1 . . . . 774 LYS HB3 . 7049 1 15 . 1 1 2 2 LYS HG2 H 1 1.73 0.01 . 2 . . . . 774 LYS HG2 . 7049 1 16 . 1 1 2 2 LYS HG3 H 1 1.65 0.01 . 2 . . . . 774 LYS HG3 . 7049 1 17 . 1 1 2 2 LYS HD2 H 1 1.94 0.01 . 1 . . . . 774 LYS HD2 . 7049 1 18 . 1 1 2 2 LYS HD3 H 1 1.94 0.01 . 1 . . . . 774 LYS HD3 . 7049 1 19 . 1 1 2 2 LYS HE2 H 1 3.23 0.01 . 1 . . . . 774 LYS HE2 . 7049 1 20 . 1 1 2 2 LYS HE3 H 1 3.23 0.01 . 1 . . . . 774 LYS HE3 . 7049 1 21 . 1 1 3 3 SER H H 1 8.02 0.01 . 1 . . . . 775 SER HN . 7049 1 22 . 1 1 3 3 SER HA H 1 4.53 0.01 . 1 . . . . 775 SER HA . 7049 1 23 . 1 1 3 3 SER HB2 H 1 4.05 0.01 . 2 . . . . 775 SER HB2 . 7049 1 24 . 1 1 3 3 SER HB3 H 1 3.91 0.01 . 2 . . . . 775 SER HB3 . 7049 1 25 . 1 1 4 4 ILE H H 1 8.31 0.01 . 1 . . . . 776 ILE HN . 7049 1 26 . 1 1 4 4 ILE HA H 1 4.19 0.01 . 1 . . . . 776 ILE HA . 7049 1 27 . 1 1 4 4 ILE HB H 1 2.22 0.01 . 1 . . . . 776 ILE HB . 7049 1 28 . 1 1 4 4 ILE HG21 H 1 1.17 0.01 . 1 . . . . 776 ILE HG2 . 7049 1 29 . 1 1 4 4 ILE HG22 H 1 1.17 0.01 . 1 . . . . 776 ILE HG2 . 7049 1 30 . 1 1 4 4 ILE HG23 H 1 1.17 0.01 . 1 . . . . 776 ILE HG2 . 7049 1 31 . 1 1 5 5 ALA H H 1 8.31 0.01 . 1 . . . . 777 ALA HN . 7049 1 32 . 1 1 5 5 ALA HA H 1 4.26 0.01 . 1 . . . . 777 ALA HA . 7049 1 33 . 1 1 5 5 ALA HB1 H 1 1.67 0.01 . 1 . . . . 777 ALA HB3 . 7049 1 34 . 1 1 5 5 ALA HB2 H 1 1.67 0.01 . 1 . . . . 777 ALA HB3 . 7049 1 35 . 1 1 5 5 ALA HB3 H 1 1.67 0.01 . 1 . . . . 777 ALA HB3 . 7049 1 36 . 1 1 5 5 ALA N N 15 122.46 0.01 . 1 . . . . 777 ALA N . 7049 1 37 . 1 1 6 6 TYR H H 1 8.20 0.01 . 1 . . . . 778 TYR HN . 7049 1 38 . 1 1 6 6 TYR HA H 1 4.54 0.01 . 1 . . . . 778 TYR HA . 7049 1 39 . 1 1 6 6 TYR HB2 H 1 3.37 0.01 . 2 . . . . 778 TYR HB2 . 7049 1 40 . 1 1 6 6 TYR HB3 H 1 3.33 0.01 . 2 . . . . 778 TYR HB3 . 7049 1 41 . 1 1 6 6 TYR HD1 H 1 7.34 0.01 . 1 . . . . 778 TYR HD1 . 7049 1 42 . 1 1 6 6 TYR HD2 H 1 7.34 0.01 . 1 . . . . 778 TYR HD2 . 7049 1 43 . 1 1 6 6 TYR HE1 H 1 7.05 0.01 . 1 . . . . 778 TYR HE1 . 7049 1 44 . 1 1 6 6 TYR HE2 H 1 7.05 0.01 . 1 . . . . 778 TYR HE2 . 7049 1 45 . 1 1 7 7 THR H H 1 8.31 0.01 . 1 . . . . 779 THR HN . 7049 1 46 . 1 1 7 7 THR HA H 1 4.14 0.01 . 1 . . . . 779 THR HA . 7049 1 47 . 1 1 7 7 THR HB H 1 4.52 0.01 . 1 . . . . 779 THR HB . 7049 1 48 . 1 1 7 7 THR HG21 H 1 1.46 0.01 . 1 . . . . 779 THR HG2 . 7049 1 49 . 1 1 7 7 THR HG22 H 1 1.46 0.01 . 1 . . . . 779 THR HG2 . 7049 1 50 . 1 1 7 7 THR HG23 H 1 1.46 0.01 . 1 . . . . 779 THR HG2 . 7049 1 51 . 1 1 8 8 LEU H H 1 8.34 0.01 . 1 . . . . 780 LEU HN . 7049 1 52 . 1 1 8 8 LEU HA H 1 4.39 0.01 . 1 . . . . 780 LEU HA . 7049 1 53 . 1 1 8 8 LEU HB2 H 1 2.09 0.01 . 2 . . . . 780 LEU HB2 . 7049 1 54 . 1 1 8 8 LEU HB3 H 1 2.07 0.01 . 2 . . . . 780 LEU HB3 . 7049 1 55 . 1 1 8 8 LEU HG H 1 1.82 0.01 . 1 . . . . 780 LEU HG . 7049 1 56 . 1 1 8 8 LEU N N 15 121.06 0.01 . 1 . . . . 780 LEU N . 7049 1 57 . 1 1 9 9 THR H H 1 8.14 0.01 . 1 . . . . 781 THR HN . 7049 1 58 . 1 1 9 9 THR HA H 1 4.40 0.01 . 1 . . . . 781 THR HA . 7049 1 59 . 1 1 10 10 SER H H 1 8.02 0.01 . 1 . . . . 782 SER HN . 7049 1 60 . 1 1 10 10 SER HA H 1 4.26 0.01 . 1 . . . . 782 SER HA . 7049 1 61 . 1 1 11 11 ASN H H 1 7.92 0.01 . 1 . . . . 783 ASN HN . 7049 1 62 . 1 1 11 11 ASN HA H 1 5.15 0.01 . 1 . . . . 783 ASN HA . 7049 1 63 . 1 1 11 11 ASN HB2 H 1 2.86 0.01 . 2 . . . . 783 ASN HB2 . 7049 1 64 . 1 1 11 11 ASN HB3 H 1 3.09 0.01 . 2 . . . . 783 ASN HB3 . 7049 1 65 . 1 1 11 11 ASN HD21 H 1 7.84 0.01 . 1 . . . . 783 ASN HD21 . 7049 1 66 . 1 1 11 11 ASN HD22 H 1 7.10 0.01 . 1 . . . . 783 ASN HD22 . 7049 1 67 . 1 1 12 12 ILE H H 1 7.93 0.01 . 1 . . . . 784 ILE HN . 7049 1 68 . 1 1 12 12 ILE HA H 1 4.50 0.01 . 1 . . . . 784 ILE HA . 7049 1 69 . 1 1 12 12 ILE HB H 1 2.26 0.01 . 1 . . . . 784 ILE HB . 7049 1 70 . 1 1 12 12 ILE HG12 H 1 1.43 0.01 . 2 . . . . 784 ILE HG12 . 7049 1 71 . 1 1 12 12 ILE HG13 H 1 1.95 0.01 . 2 . . . . 784 ILE HG13 . 7049 1 72 . 1 1 12 12 ILE HG21 H 1 1.20 0.01 . 1 . . . . 784 ILE HG2 . 7049 1 73 . 1 1 12 12 ILE HG22 H 1 1.20 0.01 . 1 . . . . 784 ILE HG2 . 7049 1 74 . 1 1 12 12 ILE HG23 H 1 1.20 0.01 . 1 . . . . 784 ILE HG2 . 7049 1 75 . 1 1 12 12 ILE HD11 H 1 1.10 0.01 . 1 . . . . 784 ILE HD1 . 7049 1 76 . 1 1 12 12 ILE HD12 H 1 1.10 0.01 . 1 . . . . 784 ILE HD1 . 7049 1 77 . 1 1 12 12 ILE HD13 H 1 1.10 0.01 . 1 . . . . 784 ILE HD1 . 7049 1 78 . 1 1 13 13 PRO HB2 H 1 2.64 0.01 . 2 . . . . 785 PRO HB2 . 7049 1 79 . 1 1 13 13 PRO HG2 H 1 2.14 0.01 . 2 . . . . 785 PRO HG2 . 7049 1 80 . 1 1 13 13 PRO HG3 H 1 2.23 0.01 . 2 . . . . 785 PRO HG3 . 7049 1 81 . 1 1 13 13 PRO HD2 H 1 3.84 0.01 . 2 . . . . 785 PRO HD2 . 7049 1 82 . 1 1 13 13 PRO HD3 H 1 4.04 0.01 . 2 . . . . 785 PRO HD3 . 7049 1 83 . 1 1 14 14 GLU H H 1 8.24 0.01 . 1 . . . . 786 GLU HN . 7049 1 84 . 1 1 14 14 GLU HA H 1 4.55 0.01 . 1 . . . . 786 GLU HA . 7049 1 85 . 1 1 14 14 GLU HB2 H 1 2.35 0.01 . 2 . . . . 786 GLU HB2 . 7049 1 86 . 1 1 14 14 GLU HB3 H 1 2.28 0.01 . 2 . . . . 786 GLU HB3 . 7049 1 87 . 1 1 14 14 GLU HG2 H 1 2.61 0.01 . 1 . . . . 786 GLU HG2 . 7049 1 88 . 1 1 14 14 GLU HG3 H 1 2.61 0.01 . 1 . . . . 786 GLU HG3 . 7049 1 89 . 1 1 15 15 ILE H H 1 8.19 0.01 . 1 . . . . 787 ILE HN . 7049 1 90 . 1 1 15 15 ILE HA H 1 4.65 0.01 . 1 . . . . 787 ILE HA . 7049 1 91 . 1 1 15 15 ILE HB H 1 2.32 0.01 . 1 . . . . 787 ILE HB . 7049 1 92 . 1 1 15 15 ILE HG12 H 1 1.83 0.01 . 2 . . . . 787 ILE HG12 . 7049 1 93 . 1 1 15 15 ILE HG13 H 1 1.63 0.01 . 2 . . . . 787 ILE HG13 . 7049 1 94 . 1 1 15 15 ILE HG21 H 1 1.23 0.01 . 1 . . . . 787 ILE HG2 . 7049 1 95 . 1 1 15 15 ILE HG22 H 1 1.23 0.01 . 1 . . . . 787 ILE HG2 . 7049 1 96 . 1 1 15 15 ILE HG23 H 1 1.23 0.01 . 1 . . . . 787 ILE HG2 . 7049 1 97 . 1 1 15 15 ILE HD11 H 1 1.13 0.01 . 1 . . . . 787 ILE HD1 . 7049 1 98 . 1 1 15 15 ILE HD12 H 1 1.13 0.01 . 1 . . . . 787 ILE HD1 . 7049 1 99 . 1 1 15 15 ILE HD13 H 1 1.13 0.01 . 1 . . . . 787 ILE HD1 . 7049 1 100 . 1 1 16 16 THR H H 1 8.15 0.01 . 1 . . . . 788 THR HN . 7049 1 101 . 1 1 16 16 THR HA H 1 4.58 0.01 . 1 . . . . 788 THR HA . 7049 1 102 . 1 1 16 16 THR HB H 1 4.28 0.01 . 1 . . . . 788 THR HB . 7049 1 103 . 1 1 16 16 THR HG21 H 1 1.53 0.01 . 1 . . . . 788 THR HG2 . 7049 1 104 . 1 1 16 16 THR HG22 H 1 1.53 0.01 . 1 . . . . 788 THR HG2 . 7049 1 105 . 1 1 16 16 THR HG23 H 1 1.53 0.01 . 1 . . . . 788 THR HG2 . 7049 1 106 . 1 1 17 17 PRO HA H 1 4.49 0.01 . 1 . . . . 789 PRO HA . 7049 1 107 . 1 1 17 17 PRO HB2 H 1 2.54 0.01 . 2 . . . . 789 PRO HB2 . 7049 1 108 . 1 1 17 17 PRO HB3 H 1 1.88 0.01 . 2 . . . . 789 PRO HB3 . 7049 1 109 . 1 1 17 17 PRO HG2 H 1 2.16 0.01 . 2 . . . . 789 PRO HG2 . 7049 1 110 . 1 1 17 17 PRO HG3 H 1 2.23 0.01 . 2 . . . . 789 PRO HG3 . 7049 1 111 . 1 1 17 17 PRO HD2 H 1 4.00 0.01 . 2 . . . . 789 PRO HD2 . 7049 1 112 . 1 1 17 17 PRO HD3 H 1 3.85 0.01 . 2 . . . . 789 PRO HD3 . 7049 1 113 . 1 1 18 18 PHE H H 1 7.71 0.01 . 1 . . . . 790 PHE HN . 7049 1 114 . 1 1 18 18 PHE HA H 1 4.65 0.01 . 1 . . . . 790 PHE HA . 7049 1 115 . 1 1 18 18 PHE HB2 H 1 3.43 0.01 . 2 . . . . 790 PHE HB2 . 7049 1 116 . 1 1 18 18 PHE HB3 H 1 3.52 0.01 . 2 . . . . 790 PHE HB3 . 7049 1 117 . 1 1 18 18 PHE HD1 H 1 7.46 0.01 . 1 . . . . 790 PHE HD1 . 7049 1 118 . 1 1 18 18 PHE HD2 H 1 7.46 0.01 . 1 . . . . 790 PHE HD2 . 7049 1 119 . 1 1 18 18 PHE HE1 H 1 7.52 0.01 . 1 . . . . 790 PHE HE1 . 7049 1 120 . 1 1 18 18 PHE HE2 H 1 7.52 0.01 . 1 . . . . 790 PHE HE2 . 7049 1 121 . 1 1 19 19 LEU H H 1 8.08 0.01 . 1 . . . . 791 LEU HN . 7049 1 122 . 1 1 19 19 LEU HA H 1 4.27 0.01 . 1 . . . . 791 LEU HA . 7049 1 123 . 1 1 19 19 LEU HB2 H 1 2.12 0.01 . 2 . . . . 791 LEU HB2 . 7049 1 124 . 1 1 19 19 LEU HB3 H 1 2.18 0.01 . 2 . . . . 791 LEU HB3 . 7049 1 125 . 1 1 19 19 LEU HG H 1 1.82 0.01 . 1 . . . . 791 LEU HG . 7049 1 126 . 1 1 19 19 LEU HD11 H 1 1.13 0.01 . 1 . . . . 791 LEU HD1 . 7049 1 127 . 1 1 19 19 LEU HD12 H 1 1.13 0.01 . 1 . . . . 791 LEU HD1 . 7049 1 128 . 1 1 19 19 LEU HD13 H 1 1.13 0.01 . 1 . . . . 791 LEU HD1 . 7049 1 129 . 1 1 19 19 LEU HD21 H 1 1.19 0.01 . 1 . . . . 791 LEU HD2 . 7049 1 130 . 1 1 19 19 LEU HD22 H 1 1.19 0.01 . 1 . . . . 791 LEU HD2 . 7049 1 131 . 1 1 19 19 LEU HD23 H 1 1.19 0.01 . 1 . . . . 791 LEU HD2 . 7049 1 132 . 1 1 19 19 LEU N N 15 118.51 0.01 . 1 . . . . 791 LEU N . 7049 1 133 . 1 1 20 20 ILE H H 1 8.31 0.01 . 1 . . . . 792 ILE HN . 7049 1 134 . 1 1 20 20 ILE HA H 1 3.87 0.01 . 1 . . . . 792 ILE HA . 7049 1 135 . 1 1 20 20 ILE HB H 1 2.14 0.01 . 1 . . . . 792 ILE HB . 7049 1 136 . 1 1 20 20 ILE HG12 H 1 1.88 0.01 . 2 . . . . 792 ILE HG12 . 7049 1 137 . 1 1 20 20 ILE HG13 H 1 1.46 0.01 . 2 . . . . 792 ILE HG13 . 7049 1 138 . 1 1 20 20 ILE HG21 H 1 1.15 0.01 . 1 . . . . 792 ILE HG2 . 7049 1 139 . 1 1 20 20 ILE HG22 H 1 1.15 0.01 . 1 . . . . 792 ILE HG2 . 7049 1 140 . 1 1 20 20 ILE HG23 H 1 1.15 0.01 . 1 . . . . 792 ILE HG2 . 7049 1 141 . 1 1 20 20 ILE HD11 H 1 1.06 0.01 . 1 . . . . 792 ILE HD1 . 7049 1 142 . 1 1 20 20 ILE HD12 H 1 1.06 0.01 . 1 . . . . 792 ILE HD1 . 7049 1 143 . 1 1 20 20 ILE HD13 H 1 1.06 0.01 . 1 . . . . 792 ILE HD1 . 7049 1 144 . 1 1 21 21 PHE H H 1 7.83 0.01 . 1 . . . . 793 PHE HN . 7049 1 145 . 1 1 21 21 PHE HA H 1 4.42 0.01 . 1 . . . . 793 PHE HA . 7049 1 146 . 1 1 21 21 PHE HB2 H 1 3.54 0.01 . 2 . . . . 793 PHE HB2 . 7049 1 147 . 1 1 21 21 PHE HB3 H 1 3.47 0.01 . 2 . . . . 793 PHE HB3 . 7049 1 148 . 1 1 21 21 PHE HD1 H 1 7.39 0.01 . 1 . . . . 793 PHE HD1 . 7049 1 149 . 1 1 21 21 PHE HD2 H 1 7.39 0.01 . 1 . . . . 793 PHE HD2 . 7049 1 150 . 1 1 21 21 PHE HE1 H 1 7.50 0.01 . 1 . . . . 793 PHE HE1 . 7049 1 151 . 1 1 21 21 PHE HE2 H 1 7.50 0.01 . 1 . . . . 793 PHE HE2 . 7049 1 152 . 1 1 22 22 ILE H H 1 8.21 0.01 . 1 . . . . 794 ILE HN . 7049 1 153 . 1 1 22 22 ILE HA H 1 3.74 0.01 . 1 . . . . 794 ILE HA . 7049 1 154 . 1 1 22 22 ILE HB H 1 2.25 0.01 . 1 . . . . 794 ILE HB . 7049 1 155 . 1 1 22 22 ILE HG12 H 1 1.95 0.01 . 1 . . . . 794 ILE HG12 . 7049 1 156 . 1 1 22 22 ILE HG13 H 1 1.39 0.01 . 1 . . . . 794 ILE HG13 . 7049 1 157 . 1 1 22 22 ILE HG21 H 1 1.07 0.01 . 1 . . . . 794 ILE HG2 . 7049 1 158 . 1 1 22 22 ILE HG22 H 1 1.07 0.01 . 1 . . . . 794 ILE HG2 . 7049 1 159 . 1 1 22 22 ILE HG23 H 1 1.07 0.01 . 1 . . . . 794 ILE HG2 . 7049 1 160 . 1 1 22 22 ILE HD11 H 1 1.02 0.01 . 1 . . . . 794 ILE HD1 . 7049 1 161 . 1 1 22 22 ILE HD12 H 1 1.02 0.01 . 1 . . . . 794 ILE HD1 . 7049 1 162 . 1 1 22 22 ILE HD13 H 1 1.02 0.01 . 1 . . . . 794 ILE HD1 . 7049 1 163 . 1 1 23 23 ILE H H 1 8.31 0.01 . 1 . . . . 795 ILE HN . 7049 1 164 . 1 1 23 23 ILE HA H 1 3.90 0.01 . 1 . . . . 795 ILE HA . 7049 1 165 . 1 1 23 23 ILE HB H 1 2.15 0.01 . 1 . . . . 795 ILE HB . 7049 1 166 . 1 1 23 23 ILE HG12 H 1 1.94 0.01 . 2 . . . . 795 ILE HG12 . 7049 1 167 . 1 1 23 23 ILE HG13 H 1 1.46 0.01 . 2 . . . . 795 ILE HG13 . 7049 1 168 . 1 1 23 23 ILE HG21 H 1 1.17 0.01 . 1 . . . . 795 ILE HG2 . 7049 1 169 . 1 1 23 23 ILE HG22 H 1 1.17 0.01 . 1 . . . . 795 ILE HG2 . 7049 1 170 . 1 1 23 23 ILE HG23 H 1 1.17 0.01 . 1 . . . . 795 ILE HG2 . 7049 1 171 . 1 1 23 23 ILE HD11 H 1 1.07 0.01 . 1 . . . . 795 ILE HD1 . 7049 1 172 . 1 1 23 23 ILE HD12 H 1 1.07 0.01 . 1 . . . . 795 ILE HD1 . 7049 1 173 . 1 1 23 23 ILE HD13 H 1 1.07 0.01 . 1 . . . . 795 ILE HD1 . 7049 1 174 . 1 1 24 24 ALA H H 1 8.24 0.01 . 1 . . . . 796 ALA HN . 7049 1 175 . 1 1 24 24 ALA HA H 1 4.37 0.01 . 1 . . . . 796 ALA HA . 7049 1 176 . 1 1 24 24 ALA HB1 H 1 1.61 0.01 . 1 . . . . 796 ALA HB . 7049 1 177 . 1 1 24 24 ALA HB2 H 1 1.61 0.01 . 1 . . . . 796 ALA HB . 7049 1 178 . 1 1 24 24 ALA HB3 H 1 1.61 0.01 . 1 . . . . 796 ALA HB . 7049 1 179 . 1 1 24 24 ALA N N 15 119.34 0.01 . 1 . . . . 796 ALA N . 7049 1 180 . 1 1 25 25 ASN H H 1 7.70 0.01 . 1 . . . . 797 ASN HN . 7049 1 181 . 1 1 25 25 ASN HA H 1 4.91 0.01 . 1 . . . . 797 ASN HA . 7049 1 182 . 1 1 25 25 ASN HB2 H 1 2.82 0.01 . 2 . . . . 797 ASN HB2 . 7049 1 183 . 1 1 25 25 ASN HB3 H 1 2.46 0.01 . 2 . . . . 797 ASN HB3 . 7049 1 184 . 1 1 25 25 ASN HD21 H 1 7.26 0.01 . 1 . . . . 797 ASN HD21 . 7049 1 185 . 1 1 25 25 ASN HD22 H 1 6.57 0.01 . 1 . . . . 797 ASN HD22 . 7049 1 186 . 1 1 26 26 ILE H H 1 7.85 0.01 . 1 . . . . 798 ILE HN . 7049 1 187 . 1 1 26 26 ILE HA H 1 4.61 0.01 . 1 . . . . 798 ILE HA . 7049 1 188 . 1 1 26 26 ILE HB H 1 2.25 0.01 . 1 . . . . 798 ILE HB . 7049 1 189 . 1 1 26 26 ILE HG12 H 1 1.94 0.01 . 2 . . . . 798 ILE HG12 . 7049 1 190 . 1 1 26 26 ILE HG13 H 1 1.55 0.01 . 2 . . . . 798 ILE HG13 . 7049 1 191 . 1 1 26 26 ILE HG21 H 1 1.19 0.01 . 1 . . . . 798 ILE HG2 . 7049 1 192 . 1 1 26 26 ILE HG22 H 1 1.19 0.01 . 1 . . . . 798 ILE HG2 . 7049 1 193 . 1 1 26 26 ILE HG23 H 1 1.19 0.01 . 1 . . . . 798 ILE HG2 . 7049 1 194 . 1 1 26 26 ILE HD11 H 1 1.09 0.01 . 1 . . . . 798 ILE HD1 . 7049 1 195 . 1 1 26 26 ILE HD12 H 1 1.09 0.01 . 1 . . . . 798 ILE HD1 . 7049 1 196 . 1 1 26 26 ILE HD13 H 1 1.09 0.01 . 1 . . . . 798 ILE HD1 . 7049 1 197 . 1 1 27 27 PRO HA H 1 4.83 0.01 . 1 . . . . 799 PRO HA . 7049 1 198 . 1 1 27 27 PRO HB2 H 1 2.36 0.01 . 2 . . . . 799 PRO HB2 . 7049 1 199 . 1 1 27 27 PRO HG2 H 1 2.29 0.01 . 2 . . . . 799 PRO HG2 . 7049 1 200 . 1 1 27 27 PRO HG3 H 1 2.26 0.01 . 2 . . . . 799 PRO HG3 . 7049 1 201 . 1 1 27 27 PRO HD2 H 1 4.14 0.01 . 2 . . . . 799 PRO HD2 . 7049 1 202 . 1 1 27 27 PRO HD3 H 1 3.79 0.01 . 2 . . . . 799 PRO HD3 . 7049 1 203 . 1 1 28 28 LEU H H 1 7.64 0.01 . 1 . . . . 800 LEU HN . 7049 1 204 . 1 1 28 28 LEU HA H 1 4.58 0.01 . 1 . . . . 800 LEU HA . 7049 1 205 . 1 1 28 28 LEU HB2 H 1 1.82 0.01 . 1 . . . . 800 LEU HB2 . 7049 1 206 . 1 1 28 28 LEU HB3 H 1 1.82 0.01 . 1 . . . . 800 LEU HB3 . 7049 1 207 . 1 1 28 28 LEU HG H 1 1.83 0.01 . 1 . . . . 800 LEU HG . 7049 1 208 . 1 1 28 28 LEU HD11 H 1 1.13 0.01 . 2 . . . . 800 LEU HD1 . 7049 1 209 . 1 1 28 28 LEU HD12 H 1 1.13 0.01 . 2 . . . . 800 LEU HD1 . 7049 1 210 . 1 1 28 28 LEU HD13 H 1 1.13 0.01 . 2 . . . . 800 LEU HD1 . 7049 1 211 . 1 1 28 28 LEU HD21 H 1 1.16 0.01 . 2 . . . . 800 LEU HD2 . 7049 1 212 . 1 1 28 28 LEU HD22 H 1 1.16 0.01 . 2 . . . . 800 LEU HD2 . 7049 1 213 . 1 1 28 28 LEU HD23 H 1 1.16 0.01 . 2 . . . . 800 LEU HD2 . 7049 1 stop_ save_