data_18731 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18731 _Entry.Title ; Solid-state NMR sequential assignments of the C-terminal oligomerization domain of human C4b-binding protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-09-21 _Entry.Accession_date 2012-09-21 _Entry.Last_release_date 2013-02-12 _Entry.Original_release_date 2013-02-12 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLID-STATE _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 Nina Luckgei . . . 18731 2 Birgit Habenstein . . . 18731 3 Francesco Ravotti . . . 18731 4 Simon Megy . . . 18731 5 Francois Penin . . . 18731 6 Jean-Baptiste Marchand . . . 18731 7 Fergal Hill . . . 18731 8 Anja Boeckmann . . . 18731 9 Beat Meier . H. . 18731 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18731 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 187 18731 '15N chemical shifts' 43 18731 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 . . 2013-02-12 2012-09-21 original author . 18731 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18731 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23138856 _Citation.Full_citation . _Citation.Title 'Solid-state NMR sequential assignments of the C-terminal oligomerization domain of human C4b-binding protein.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Biomol. NMR Assignments' _Citation.Journal_name_full 'Biomolecular NMR assignments' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year 2012 _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 Nina Luckgei . . . 18731 1 2 Birgit Habenstein . . . 18731 1 3 Francesco Ravotti . . . 18731 1 4 Simon Megy . . . 18731 1 5 Francois Penin . . . 18731 1 6 Jean-Baptiste Marchand . . . 18731 1 7 Fergal Hill . . . 18731 1 8 Anja Bockmann . . . 18731 1 9 Beat Meier . H. . 18731 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID assignments 18731 1 'C4b-binding protein' 18731 1 'secondary structure' 18731 1 'solid-state NMR' 18731 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18731 _Assembly.ID 1 _Assembly.Name IMX77 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 IMX77 1 $IMX77 A . yes native no no . . . 18731 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_IMX77 _Entity.Sf_category entity _Entity.Sf_framecode IMX77 _Entity.Entry_ID 18731 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name IMX77 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(D) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; ASMNHKGSETPEGCEQVLTG KRLMQCLPNPEDVKMALEVY KLSLEIEQLELQRDSARQST LDKEL ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details "The sequence starts with the number minus 8 and the position '0' is skipped" _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 65 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not reported' _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 2015-11-25 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 DBJ BAG35982 . "unnamed protein product [Homo sapiens]" . . . . . 87.69 597 100.00 100.00 8.03e-29 . . . . 18731 1 2 no DBJ BAG64750 . "unnamed protein product [Homo sapiens]" . . . . . 87.69 536 100.00 100.00 8.25e-29 . . . . 18731 1 3 no DBJ BAG64753 . "unnamed protein product [Homo sapiens]" . . . . . 87.69 561 100.00 100.00 1.00e-28 . . . . 18731 1 4 no DBJ BAJ20441 . "complement component 4 binding protein, alpha [synthetic construct]" . . . . . 87.69 597 100.00 100.00 8.03e-29 . . . . 18731 1 5 no EMBL CAA26617 . "unnamed protein product [Homo sapiens]" . . . . . 87.69 518 100.00 100.00 6.74e-29 . . . . 18731 1 6 no GB AAA36506 . "C4b-binding protein alpha chain [Homo sapiens]" . . . . . 87.69 597 100.00 100.00 8.03e-29 . . . . 18731 1 7 no GB AAA36507 . "C4b-binding protein alpha chain [Homo sapiens]" . . . . . 87.69 597 100.00 100.00 8.03e-29 . . . . 18731 1 8 no GB AAH22312 . "Complement component 4 binding protein, alpha [Homo sapiens]" . . . . . 87.69 597 100.00 100.00 8.03e-29 . . . . 18731 1 9 no GB ABM82947 . "complement component 4 binding protein, alpha [synthetic construct]" . . . . . 87.69 597 100.00 100.00 8.03e-29 . . . . 18731 1 10 no GB ABM86139 . "complement component 4 binding protein, alpha [synthetic construct]" . . . . . 87.69 597 100.00 100.00 8.03e-29 . . . . 18731 1 11 no REF NP_000706 . "C4b-binding protein alpha chain precursor [Homo sapiens]" . . . . . 87.69 597 100.00 100.00 8.03e-29 . . . . 18731 1 12 no REF XP_002809571 . "PREDICTED: C4b-binding protein alpha chain [Pongo abelii]" . . . . . 87.69 597 98.25 100.00 3.49e-28 . . . . 18731 1 13 no REF XP_002832590 . "PREDICTED: C4b-binding protein alpha chain-like [Pongo abelii]" . . . . . 87.69 104 100.00 100.00 1.60e-30 . . . . 18731 1 14 no REF XP_003822948 . "PREDICTED: C4b-binding protein alpha chain isoform X1 [Pan paniscus]" . . . . . 87.69 597 100.00 100.00 1.18e-28 . . . . 18731 1 15 no REF XP_004028360 . "PREDICTED: C4b-binding protein alpha chain-like [Gorilla gorilla gorilla]" . . . . . 87.69 599 98.25 98.25 4.90e-28 . . . . 18731 1 16 no SP P04003 . "RecName: Full=C4b-binding protein alpha chain; Short=C4bp; AltName: Full=Proline-rich protein; Short=PRP; Flags: Precursor" . . . . . 87.69 597 100.00 100.00 8.03e-29 . . . . 18731 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 -8 ALA . 18731 1 2 -7 SER . 18731 1 3 -6 MET . 18731 1 4 -5 ASN . 18731 1 5 -4 HIS . 18731 1 6 -3 LYS . 18731 1 7 -2 GLY . 18731 1 8 -1 SER . 18731 1 9 1 GLU . 18731 1 10 2 THR . 18731 1 11 3 PRO . 18731 1 12 4 GLU . 18731 1 13 5 GLY . 18731 1 14 6 CYS . 18731 1 15 7 GLU . 18731 1 16 8 GLN . 18731 1 17 9 VAL . 18731 1 18 10 LEU . 18731 1 19 11 THR . 18731 1 20 12 GLY . 18731 1 21 13 LYS . 18731 1 22 14 ARG . 18731 1 23 15 LEU . 18731 1 24 16 MET . 18731 1 25 17 GLN . 18731 1 26 18 CYS . 18731 1 27 19 LEU . 18731 1 28 20 PRO . 18731 1 29 21 ASN . 18731 1 30 22 PRO . 18731 1 31 23 GLU . 18731 1 32 24 ASP . 18731 1 33 25 VAL . 18731 1 34 26 LYS . 18731 1 35 27 MET . 18731 1 36 28 ALA . 18731 1 37 29 LEU . 18731 1 38 30 GLU . 18731 1 39 31 VAL . 18731 1 40 32 TYR . 18731 1 41 33 LYS . 18731 1 42 34 LEU . 18731 1 43 35 SER . 18731 1 44 36 LEU . 18731 1 45 37 GLU . 18731 1 46 38 ILE . 18731 1 47 39 GLU . 18731 1 48 40 GLN . 18731 1 49 41 LEU . 18731 1 50 42 GLU . 18731 1 51 43 LEU . 18731 1 52 44 GLN . 18731 1 53 45 ARG . 18731 1 54 46 ASP . 18731 1 55 47 SER . 18731 1 56 48 ALA . 18731 1 57 49 ARG . 18731 1 58 50 GLN . 18731 1 59 51 SER . 18731 1 60 52 THR . 18731 1 61 53 LEU . 18731 1 62 54 ASP . 18731 1 63 55 LYS . 18731 1 64 56 GLU . 18731 1 65 57 LEU . 18731 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . ALA 1 1 18731 1 . SER 2 2 18731 1 . MET 3 3 18731 1 . ASN 4 4 18731 1 . HIS 5 5 18731 1 . LYS 6 6 18731 1 . GLY 7 7 18731 1 . SER 8 8 18731 1 . GLU 9 9 18731 1 . THR 10 10 18731 1 . PRO 11 11 18731 1 . GLU 12 12 18731 1 . GLY 13 13 18731 1 . CYS 14 14 18731 1 . GLU 15 15 18731 1 . GLN 16 16 18731 1 . VAL 17 17 18731 1 . LEU 18 18 18731 1 . THR 19 19 18731 1 . GLY 20 20 18731 1 . LYS 21 21 18731 1 . ARG 22 22 18731 1 . LEU 23 23 18731 1 . MET 24 24 18731 1 . GLN 25 25 18731 1 . CYS 26 26 18731 1 . LEU 27 27 18731 1 . PRO 28 28 18731 1 . ASN 29 29 18731 1 . PRO 30 30 18731 1 . GLU 31 31 18731 1 . ASP 32 32 18731 1 . VAL 33 33 18731 1 . LYS 34 34 18731 1 . MET 35 35 18731 1 . ALA 36 36 18731 1 . LEU 37 37 18731 1 . GLU 38 38 18731 1 . VAL 39 39 18731 1 . TYR 40 40 18731 1 . LYS 41 41 18731 1 . LEU 42 42 18731 1 . SER 43 43 18731 1 . LEU 44 44 18731 1 . GLU 45 45 18731 1 . ILE 46 46 18731 1 . GLU 47 47 18731 1 . GLN 48 48 18731 1 . LEU 49 49 18731 1 . GLU 50 50 18731 1 . LEU 51 51 18731 1 . GLN 52 52 18731 1 . ARG 53 53 18731 1 . ASP 54 54 18731 1 . SER 55 55 18731 1 . ALA 56 56 18731 1 . ARG 57 57 18731 1 . GLN 58 58 18731 1 . SER 59 59 18731 1 . THR 60 60 18731 1 . LEU 61 61 18731 1 . ASP 62 62 18731 1 . LYS 63 63 18731 1 . GLU 64 64 18731 1 . LEU 65 65 18731 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 18731 _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 $IMX77 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18731 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 18731 _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 $IMX77 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli C41(DE3) . . . . . . . . . . . . . . . pRset . . . . . . 18731 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_IMX77 _Sample.Sf_category sample _Sample.Sf_framecode sample_IMX77 _Sample.Entry_ID 18731 _Sample.ID 1 _Sample.Type solid _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system ethanol/water _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 IMX77 '[U-100% 13C; U-100% 15N]' . . 1 $IMX77 . . 10 . . mg 1 . . . 18731 1 2 TRIS 'natural abundance' . . . . . . 50 . . mM 5 . . . 18731 1 3 ethanol 'natural abundance' . . . . . . 20 . . % 2 . . . 18731 1 4 MPD 'natural abundance' . . . . . . 15 . . % 2 . . . 18731 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18731 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 18731 1 pH 7.2 . pH 18731 1 pressure 1 . atm 18731 1 temperature 263 . K 18731 1 stop_ save_ ############################ # Computer software used # ############################ save_NMR-STAR _Software.Sf_category software _Software.Sf_framecode NMR-STAR _Software.Entry_ID 18731 _Software.ID 1 _Software.Name NMR-STAR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 18731 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18731 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18731 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18731 _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 spectrometer_1 Bruker Avance . 600 . . . 18731 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 18731 _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 DARR no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_IMX77 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18731 1 2 NCACB no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_IMX77 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18731 1 3 NCACX no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_IMX77 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18731 1 4 CANCO no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_IMX77 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18731 1 5 NCOCA no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_IMX77 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18731 1 6 NCO no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_IMX77 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18731 1 7 NCA no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_IMX77 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18731 1 8 CCC no 1 $NMR_spectrometer_expt . . . . . . . . 1 $sample_IMX77 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18731 1 stop_ save_ save_NMR_spectrometer_expt _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spectrometer_expt _NMR_spec_expt.Entry_ID 18731 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name . _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 1 _NMR_spec_expt.NMR_spectrometer_label $spectrometer_1 _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 1 _NMR_spec_expt.Software_label $NMR-STAR _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_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18731 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 MPD protons . . . . ppm 4.1 internal indirect 0.251449530 . . . . . . . . . 18731 1 H 1 MPD protons . . . . ppm 4.1 internal direct 1 . . . . . . . . . 18731 1 N 15 MPD protons . . . . ppm 4.1 internal indirect 0.101329118 . . . . . . . . . 18731 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18731 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 DARR . . . 18731 1 2 NCACB . . . 18731 1 3 NCACX . . . 18731 1 4 CANCO . . . 18731 1 5 NCOCA . . . 18731 1 6 NCO . . . 18731 1 7 NCA . . . 18731 1 8 CCC . . . 18731 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 11 11 PRO CA C 13 64.820 0.119 . 1 . . . . 3 PRO CA . 18731 1 2 . 1 1 11 11 PRO CB C 13 32.836 0.101 . 1 . . . . 3 PRO CB . 18731 1 3 . 1 1 11 11 PRO CG C 13 27.372 0.003 . 1 . . . . 3 PRO CG . 18731 1 4 . 1 1 11 11 PRO CD C 13 51.180 0.082 . 1 . . . . 3 PRO CD . 18731 1 5 . 1 1 11 11 PRO N N 15 139.035 0.102 . 1 . . . . 3 PRO N . 18731 1 6 . 1 1 16 16 GLN CA C 13 57.967 0.011 . 1 . . . . 8 GLN CA . 18731 1 7 . 1 1 17 17 VAL C C 13 177.686 0.095 . 1 . . . . 9 VAL C . 18731 1 8 . 1 1 17 17 VAL CA C 13 65.271 0.133 . 1 . . . . 9 VAL CA . 18731 1 9 . 1 1 17 17 VAL CB C 13 31.342 0.07 . 1 . . . . 9 VAL CB . 18731 1 10 . 1 1 17 17 VAL CG1 C 13 22.580 0.05 . 2 . . . . 9 VAL CG1 . 18731 1 11 . 1 1 17 17 VAL CG2 C 13 23.833 0.078 . 2 . . . . 9 VAL CG2 . 18731 1 12 . 1 1 17 17 VAL N N 15 116.406 0.323 . 1 . . . . 9 VAL N . 18731 1 13 . 1 1 18 18 LEU C C 13 177.891 0.04 . 1 . . . . 10 LEU C . 18731 1 14 . 1 1 18 18 LEU CA C 13 57.668 0.114 . 1 . . . . 10 LEU CA . 18731 1 15 . 1 1 18 18 LEU CB C 13 41.043 0.188 . 1 . . . . 10 LEU CB . 18731 1 16 . 1 1 18 18 LEU CG C 13 27.215 0.19 . 1 . . . . 10 LEU CG . 18731 1 17 . 1 1 18 18 LEU CD2 C 13 22.888 0.146 . 1 . . . . 10 LEU CD2 . 18731 1 18 . 1 1 18 18 LEU N N 15 119.042 0.427 . 1 . . . . 10 LEU N . 18731 1 19 . 1 1 19 19 THR C C 13 176.966 0.103 . 1 . . . . 11 THR C . 18731 1 20 . 1 1 19 19 THR CA C 13 67.132 0.154 . 1 . . . . 11 THR CA . 18731 1 21 . 1 1 19 19 THR CB C 13 68.405 0.126 . 1 . . . . 11 THR CB . 18731 1 22 . 1 1 19 19 THR CG2 C 13 21.586 0.08 . 1 . . . . 11 THR CG2 . 18731 1 23 . 1 1 19 19 THR N N 15 116.639 0.437 . 1 . . . . 11 THR N . 18731 1 24 . 1 1 20 20 GLY C C 13 174.968 0.072 . 1 . . . . 12 GLY C . 18731 1 25 . 1 1 20 20 GLY CA C 13 48.367 0.119 . 1 . . . . 12 GLY CA . 18731 1 26 . 1 1 20 20 GLY N N 15 107.496 0.193 . 1 . . . . 12 GLY N . 18731 1 27 . 1 1 21 21 LYS C C 13 178.423 0.078 . 1 . . . . 13 LYS C . 18731 1 28 . 1 1 21 21 LYS CA C 13 56.075 0.123 . 1 . . . . 13 LYS CA . 18731 1 29 . 1 1 21 21 LYS CB C 13 32.950 0.089 . 1 . . . . 13 LYS CB . 18731 1 30 . 1 1 21 21 LYS CG C 13 26.292 0.019 . 1 . . . . 13 LYS CG . 18731 1 31 . 1 1 21 21 LYS CD C 13 30.451 0.19 . 1 . . . . 13 LYS CD . 18731 1 32 . 1 1 21 21 LYS N N 15 124.023 0.127 . 1 . . . . 13 LYS N . 18731 1 33 . 1 1 24 24 MET C C 13 176.277 0.184 . 1 . . . . 16 MET C . 18731 1 34 . 1 1 24 24 MET CA C 13 59.910 0.137 . 1 . . . . 16 MET CA . 18731 1 35 . 1 1 24 24 MET CB C 13 33.835 0.105 . 1 . . . . 16 MET CB . 18731 1 36 . 1 1 24 24 MET CG C 13 31.552 0.095 . 1 . . . . 16 MET CG . 18731 1 37 . 1 1 24 24 MET CE C 13 15.095 0.096 . 1 . . . . 16 MET CE . 18731 1 38 . 1 1 24 24 MET N N 15 119.116 0.193 . 1 . . . . 16 MET N . 18731 1 39 . 1 1 25 25 GLN C C 13 176.121 0.056 . 1 . . . . 17 GLN C . 18731 1 40 . 1 1 25 25 GLN CA C 13 55.545 0.144 . 1 . . . . 17 GLN CA . 18731 1 41 . 1 1 25 25 GLN CB C 13 26.806 0.146 . 1 . . . . 17 GLN CB . 18731 1 42 . 1 1 25 25 GLN CG C 13 35.197 0.171 . 1 . . . . 17 GLN CG . 18731 1 43 . 1 1 25 25 GLN CD C 13 181.470 0.127 . 1 . . . . 17 GLN CD . 18731 1 44 . 1 1 25 25 GLN N N 15 112.816 0.154 . 1 . . . . 17 GLN N . 18731 1 45 . 1 1 25 25 GLN NE2 N 15 114.375 0.038 . 1 . . . . 17 GLN NE2 . 18731 1 46 . 1 1 26 26 CYS C C 13 174.389 0.157 . 1 . . . . 18 CYS C . 18731 1 47 . 1 1 26 26 CYS CA C 13 58.921 0.061 . 1 . . . . 18 CYS CA . 18731 1 48 . 1 1 26 26 CYS CB C 13 39.828 0.155 . 1 . . . . 18 CYS CB . 18731 1 49 . 1 1 26 26 CYS N N 15 118.565 0.279 . 1 . . . . 18 CYS N . 18731 1 50 . 1 1 27 27 LEU C C 13 173.251 0.113 . 1 . . . . 19 LEU C . 18731 1 51 . 1 1 27 27 LEU CA C 13 52.065 0.151 . 1 . . . . 19 LEU CA . 18731 1 52 . 1 1 27 27 LEU CB C 13 43.217 0.141 . 1 . . . . 19 LEU CB . 18731 1 53 . 1 1 27 27 LEU CG C 13 27.318 0.081 . 1 . . . . 19 LEU CG . 18731 1 54 . 1 1 27 27 LEU CD1 C 13 23.668 0.104 . 2 . . . . 19 LEU CD1 . 18731 1 55 . 1 1 27 27 LEU CD2 C 13 25.111 0.101 . 2 . . . . 19 LEU CD2 . 18731 1 56 . 1 1 27 27 LEU N N 15 115.119 0.34 . 1 . . . . 19 LEU N . 18731 1 57 . 1 1 28 28 PRO C C 13 178.381 0.143 . 1 . . . . 20 PRO C . 18731 1 58 . 1 1 28 28 PRO CA C 13 66.177 0.132 . 1 . . . . 20 PRO CA . 18731 1 59 . 1 1 28 28 PRO CB C 13 32.497 0.094 . 1 . . . . 20 PRO CB . 18731 1 60 . 1 1 28 28 PRO CG C 13 27.793 0.121 . 1 . . . . 20 PRO CG . 18731 1 61 . 1 1 28 28 PRO CD C 13 49.117 0.144 . 1 . . . . 20 PRO CD . 18731 1 62 . 1 1 28 28 PRO N N 15 130.116 0.228 . 1 . . . . 20 PRO N . 18731 1 63 . 1 1 29 29 ASN C C 13 174.536 0.068 . 1 . . . . 21 ASN C . 18731 1 64 . 1 1 29 29 ASN CA C 13 48.587 0.167 . 1 . . . . 21 ASN CA . 18731 1 65 . 1 1 29 29 ASN CB C 13 36.127 0.154 . 1 . . . . 21 ASN CB . 18731 1 66 . 1 1 29 29 ASN CG C 13 176.007 0.003 . 1 . . . . 21 ASN CG . 18731 1 67 . 1 1 29 29 ASN N N 15 119.477 0.268 . 1 . . . . 21 ASN N . 18731 1 68 . 1 1 30 30 PRO C C 13 178.481 0.097 . 1 . . . . 22 PRO C . 18731 1 69 . 1 1 30 30 PRO CA C 13 64.205 0.168 . 1 . . . . 22 PRO CA . 18731 1 70 . 1 1 30 30 PRO CB C 13 32.298 0.101 . 1 . . . . 22 PRO CB . 18731 1 71 . 1 1 30 30 PRO CG C 13 27.779 0.166 . 1 . . . . 22 PRO CG . 18731 1 72 . 1 1 30 30 PRO CD C 13 50.730 0.113 . 1 . . . . 22 PRO CD . 18731 1 73 . 1 1 30 30 PRO N N 15 136.550 0.199 . 1 . . . . 22 PRO N . 18731 1 74 . 1 1 31 31 GLU C C 13 178.440 0.108 . 1 . . . . 23 GLU C . 18731 1 75 . 1 1 31 31 GLU CA C 13 58.362 0.123 . 1 . . . . 23 GLU CA . 18731 1 76 . 1 1 31 31 GLU CB C 13 26.862 0.003 . 1 . . . . 23 GLU CB . 18731 1 77 . 1 1 31 31 GLU CD C 13 184.551 0.142 . 1 . . . . 23 GLU CD . 18731 1 78 . 1 1 31 31 GLU N N 15 121.620 0.284 . 1 . . . . 23 GLU N . 18731 1 79 . 1 1 32 32 ASP C C 13 177.363 0.091 . 1 . . . . 24 ASP C . 18731 1 80 . 1 1 32 32 ASP CA C 13 57.393 0.17 . 1 . . . . 24 ASP CA . 18731 1 81 . 1 1 32 32 ASP CB C 13 39.975 0.11 . 1 . . . . 24 ASP CB . 18731 1 82 . 1 1 32 32 ASP CG C 13 180.775 0.004 . 1 . . . . 24 ASP CG . 18731 1 83 . 1 1 32 32 ASP N N 15 126.859 0.378 . 1 . . . . 24 ASP N . 18731 1 84 . 1 1 33 33 VAL C C 13 177.028 0.113 . 1 . . . . 25 VAL C . 18731 1 85 . 1 1 33 33 VAL CA C 13 66.173 0.159 . 1 . . . . 25 VAL CA . 18731 1 86 . 1 1 33 33 VAL CB C 13 31.419 0.192 . 1 . . . . 25 VAL CB . 18731 1 87 . 1 1 33 33 VAL CG1 C 13 20.231 0.084 . 2 . . . . 25 VAL CG1 . 18731 1 88 . 1 1 33 33 VAL CG2 C 13 24.307 0.075 . 2 . . . . 25 VAL CG2 . 18731 1 89 . 1 1 33 33 VAL N N 15 117.908 0.414 . 1 . . . . 25 VAL N . 18731 1 90 . 1 1 34 34 LYS C C 13 176.851 0.132 . 1 . . . . 26 LYS C . 18731 1 91 . 1 1 34 34 LYS CA C 13 60.742 0.151 . 1 . . . . 26 LYS CA . 18731 1 92 . 1 1 34 34 LYS CB C 13 32.554 0.139 . 1 . . . . 26 LYS CB . 18731 1 93 . 1 1 34 34 LYS CG C 13 25.662 0.089 . 1 . . . . 26 LYS CG . 18731 1 94 . 1 1 34 34 LYS CD C 13 30.458 0.155 . 1 . . . . 26 LYS CD . 18731 1 95 . 1 1 34 34 LYS CE C 13 42.055 0.158 . 1 . . . . 26 LYS CE . 18731 1 96 . 1 1 34 34 LYS N N 15 117.411 0.324 . 1 . . . . 26 LYS N . 18731 1 97 . 1 1 35 35 MET C C 13 176.860 0.074 . 1 . . . . 27 MET C . 18731 1 98 . 1 1 35 35 MET CA C 13 59.460 0.102 . 1 . . . . 27 MET CA . 18731 1 99 . 1 1 35 35 MET CB C 13 32.974 0.181 . 1 . . . . 27 MET CB . 18731 1 100 . 1 1 35 35 MET CG C 13 33.736 0.194 . 1 . . . . 27 MET CG . 18731 1 101 . 1 1 35 35 MET CE C 13 17.824 0.068 . 1 . . . . 27 MET CE . 18731 1 102 . 1 1 35 35 MET N N 15 116.545 0.365 . 1 . . . . 27 MET N . 18731 1 103 . 1 1 36 36 ALA C C 13 180.371 0.099 . 1 . . . . 28 ALA C . 18731 1 104 . 1 1 36 36 ALA CA C 13 55.950 0.172 . 1 . . . . 28 ALA CA . 18731 1 105 . 1 1 36 36 ALA CB C 13 19.030 0.115 . 1 . . . . 28 ALA CB . 18731 1 106 . 1 1 36 36 ALA N N 15 121.425 0.12 . 1 . . . . 28 ALA N . 18731 1 107 . 1 1 37 37 LEU C C 13 178.792 0.069 . 1 . . . . 29 LEU C . 18731 1 108 . 1 1 37 37 LEU CA C 13 57.321 0.201 . 1 . . . . 29 LEU CA . 18731 1 109 . 1 1 37 37 LEU CB C 13 42.018 0.145 . 1 . . . . 29 LEU CB . 18731 1 110 . 1 1 37 37 LEU CG C 13 27.999 0.053 . 1 . . . . 29 LEU CG . 18731 1 111 . 1 1 37 37 LEU CD1 C 13 22.552 0.026 . 2 . . . . 29 LEU CD1 . 18731 1 112 . 1 1 37 37 LEU CD2 C 13 26.608 0.007 . 2 . . . . 29 LEU CD2 . 18731 1 113 . 1 1 37 37 LEU N N 15 116.588 0.263 . 1 . . . . 29 LEU N . 18731 1 114 . 1 1 38 38 GLU C C 13 180.444 0.096 . 1 . . . . 30 GLU C . 18731 1 115 . 1 1 38 38 GLU CA C 13 60.065 0.153 . 1 . . . . 30 GLU CA . 18731 1 116 . 1 1 38 38 GLU CB C 13 30.213 0.169 . 1 . . . . 30 GLU CB . 18731 1 117 . 1 1 38 38 GLU CG C 13 38.277 0.147 . 1 . . . . 30 GLU CG . 18731 1 118 . 1 1 38 38 GLU CD C 13 182.966 0.077 . 1 . . . . 30 GLU CD . 18731 1 119 . 1 1 38 38 GLU N N 15 119.231 0.293 . 1 . . . . 30 GLU N . 18731 1 120 . 1 1 39 39 VAL C C 13 176.757 0.12 . 1 . . . . 31 VAL C . 18731 1 121 . 1 1 39 39 VAL CA C 13 66.907 0.148 . 1 . . . . 31 VAL CA . 18731 1 122 . 1 1 39 39 VAL CB C 13 31.017 0.184 . 1 . . . . 31 VAL CB . 18731 1 123 . 1 1 39 39 VAL CG1 C 13 22.575 0.124 . 2 . . . . 31 VAL CG1 . 18731 1 124 . 1 1 39 39 VAL CG2 C 13 23.945 0.107 . 2 . . . . 31 VAL CG2 . 18731 1 125 . 1 1 39 39 VAL N N 15 118.896 0.195 . 1 . . . . 31 VAL N . 18731 1 126 . 1 1 40 40 TYR C C 13 177.428 0.076 . 1 . . . . 32 TYR C . 18731 1 127 . 1 1 40 40 TYR CA C 13 57.106 0.216 . 1 . . . . 32 TYR CA . 18731 1 128 . 1 1 40 40 TYR CB C 13 36.928 0.141 . 1 . . . . 32 TYR CB . 18731 1 129 . 1 1 40 40 TYR CG C 13 127.565 0.172 . 1 . . . . 32 TYR CG . 18731 1 130 . 1 1 40 40 TYR CZ C 13 158.058 0.107 . 1 . . . . 32 TYR CZ . 18731 1 131 . 1 1 40 40 TYR N N 15 120.859 0.274 . 1 . . . . 32 TYR N . 18731 1 132 . 1 1 41 41 LYS C C 13 177.901 0.118 . 1 . . . . 33 LYS C . 18731 1 133 . 1 1 41 41 LYS CA C 13 61.102 0.152 . 1 . . . . 33 LYS CA . 18731 1 134 . 1 1 41 41 LYS CB C 13 32.426 0.091 . 1 . . . . 33 LYS CB . 18731 1 135 . 1 1 41 41 LYS CG C 13 25.772 0.091 . 1 . . . . 33 LYS CG . 18731 1 136 . 1 1 41 41 LYS CD C 13 30.825 0.113 . 1 . . . . 33 LYS CD . 18731 1 137 . 1 1 41 41 LYS CE C 13 41.999 0.18 . 1 . . . . 33 LYS CE . 18731 1 138 . 1 1 41 41 LYS N N 15 118.548 0.241 . 1 . . . . 33 LYS N . 18731 1 139 . 1 1 42 42 LEU C C 13 178.659 0.066 . 1 . . . . 34 LEU C . 18731 1 140 . 1 1 42 42 LEU CA C 13 57.947 0.186 . 1 . . . . 34 LEU CA . 18731 1 141 . 1 1 42 42 LEU CB C 13 43.766 0.124 . 1 . . . . 34 LEU CB . 18731 1 142 . 1 1 42 42 LEU CG C 13 27.779 0.155 . 1 . . . . 34 LEU CG . 18731 1 143 . 1 1 42 42 LEU CD1 C 13 26.647 0.057 . 2 . . . . 34 LEU CD1 . 18731 1 144 . 1 1 42 42 LEU CD2 C 13 24.855 0.064 . 2 . . . . 34 LEU CD2 . 18731 1 145 . 1 1 42 42 LEU N N 15 117.653 0.151 . 1 . . . . 34 LEU N . 18731 1 146 . 1 1 43 43 SER C C 13 178.616 0.092 . 1 . . . . 35 SER C . 18731 1 147 . 1 1 43 43 SER CA C 13 61.285 0.159 . 1 . . . . 35 SER CA . 18731 1 148 . 1 1 43 43 SER CB C 13 64.475 0.155 . 1 . . . . 35 SER CB . 18731 1 149 . 1 1 43 43 SER N N 15 112.266 0.155 . 1 . . . . 35 SER N . 18731 1 150 . 1 1 44 44 LEU C C 13 180.707 0.146 . 1 . . . . 36 LEU C . 18731 1 151 . 1 1 44 44 LEU CA C 13 57.947 0.129 . 1 . . . . 36 LEU CA . 18731 1 152 . 1 1 44 44 LEU CB C 13 43.386 0.186 . 1 . . . . 36 LEU CB . 18731 1 153 . 1 1 44 44 LEU CG C 13 27.366 0.138 . 1 . . . . 36 LEU CG . 18731 1 154 . 1 1 44 44 LEU CD2 C 13 23.378 0.115 . 1 . . . . 36 LEU CD2 . 18731 1 155 . 1 1 44 44 LEU N N 15 121.365 0.225 . 1 . . . . 36 LEU N . 18731 1 156 . 1 1 45 45 GLU C C 13 180.062 0.198 . 1 . . . . 37 GLU C . 18731 1 157 . 1 1 45 45 GLU CA C 13 59.818 0.174 . 1 . . . . 37 GLU CA . 18731 1 158 . 1 1 45 45 GLU CB C 13 30.156 0.162 . 1 . . . . 37 GLU CB . 18731 1 159 . 1 1 45 45 GLU CD C 13 182.961 0.065 . 1 . . . . 37 GLU CD . 18731 1 160 . 1 1 45 45 GLU N N 15 121.054 0.27 . 1 . . . . 37 GLU N . 18731 1 161 . 1 1 46 46 ILE C C 13 177.009 0.095 . 1 . . . . 38 ILE C . 18731 1 162 . 1 1 46 46 ILE CA C 13 65.510 0.138 . 1 . . . . 38 ILE CA . 18731 1 163 . 1 1 46 46 ILE CB C 13 38.008 0.102 . 1 . . . . 38 ILE CB . 18731 1 164 . 1 1 46 46 ILE CG1 C 13 31.205 0.09 . 1 . . . . 38 ILE CG1 . 18731 1 165 . 1 1 46 46 ILE CG2 C 13 18.791 0.113 . 1 . . . . 38 ILE CG2 . 18731 1 166 . 1 1 46 46 ILE CD1 C 13 16.431 0.131 . 1 . . . . 38 ILE CD1 . 18731 1 167 . 1 1 46 46 ILE N N 15 120.952 0.25 . 1 . . . . 38 ILE N . 18731 1 168 . 1 1 47 47 GLU C C 13 178.664 0.098 . 1 . . . . 39 GLU C . 18731 1 169 . 1 1 47 47 GLU CA C 13 59.542 0.14 . 1 . . . . 39 GLU CA . 18731 1 170 . 1 1 47 47 GLU CB C 13 30.101 0.081 . 1 . . . . 39 GLU CB . 18731 1 171 . 1 1 47 47 GLU N N 15 119.892 0.285 . 1 . . . . 39 GLU N . 18731 1 172 . 1 1 55 55 SER C C 13 177.153 0.112 . 1 . . . . 47 SER C . 18731 1 173 . 1 1 55 55 SER CA C 13 61.680 0.089 . 1 . . . . 47 SER CA . 18731 1 174 . 1 1 55 55 SER CB C 13 61.930 0.02 . 1 . . . . 47 SER CB . 18731 1 175 . 1 1 55 55 SER N N 15 115.460 0.286 . 1 . . . . 47 SER N . 18731 1 176 . 1 1 56 56 ALA C C 13 181.002 0.084 . 1 . . . . 48 ALA C . 18731 1 177 . 1 1 56 56 ALA CA C 13 55.072 0.177 . 1 . . . . 48 ALA CA . 18731 1 178 . 1 1 56 56 ALA CB C 13 17.636 0.091 . 1 . . . . 48 ALA CB . 18731 1 179 . 1 1 56 56 ALA N N 15 123.860 0.269 . 1 . . . . 48 ALA N . 18731 1 180 . 1 1 57 57 ARG C C 13 174.611 0.003 . 1 . . . . 49 ARG C . 18731 1 181 . 1 1 57 57 ARG CA C 13 59.124 0.179 . 1 . . . . 49 ARG CA . 18731 1 182 . 1 1 57 57 ARG CB C 13 28.484 0.13 . 1 . . . . 49 ARG CB . 18731 1 183 . 1 1 57 57 ARG CG C 13 26.909 0.044 . 1 . . . . 49 ARG CG . 18731 1 184 . 1 1 57 57 ARG CD C 13 42.910 0.081 . 1 . . . . 49 ARG CD . 18731 1 185 . 1 1 57 57 ARG CZ C 13 159.507 0.059 . 1 . . . . 49 ARG CZ . 18731 1 186 . 1 1 57 57 ARG N N 15 118.279 0.301 . 1 . . . . 49 ARG N . 18731 1 187 . 1 1 57 57 ARG NE N 15 85.583 . . 1 . . . . 49 ARG NE . 18731 1 188 . 1 1 58 58 GLN C C 13 174.611 0.1 . 1 . . . . 50 GLN C . 18731 1 189 . 1 1 58 58 GLN CA C 13 54.045 0.161 . 1 . . . . 50 GLN CA . 18731 1 190 . 1 1 58 58 GLN CB C 13 28.614 0.05 . 1 . . . . 50 GLN CB . 18731 1 191 . 1 1 58 58 GLN N N 15 112.387 0.001 . 1 . . . . 50 GLN N . 18731 1 192 . 1 1 59 59 SER C C 13 176.209 0.153 . 1 . . . . 51 SER C . 18731 1 193 . 1 1 59 59 SER CA C 13 58.978 0.118 . 1 . . . . 51 SER CA . 18731 1 194 . 1 1 59 59 SER CB C 13 64.305 0.129 . 1 . . . . 51 SER CB . 18731 1 195 . 1 1 59 59 SER N N 15 116.289 0.204 . 1 . . . . 51 SER N . 18731 1 196 . 1 1 60 60 THR C C 13 176.657 0.216 . 1 . . . . 52 THR C . 18731 1 197 . 1 1 60 60 THR CA C 13 61.992 0.143 . 1 . . . . 52 THR CA . 18731 1 198 . 1 1 60 60 THR CB C 13 69.458 0.111 . 1 . . . . 52 THR CB . 18731 1 199 . 1 1 60 60 THR CG2 C 13 23.024 0.083 . 1 . . . . 52 THR CG2 . 18731 1 200 . 1 1 60 60 THR N N 15 117.837 0.368 . 1 . . . . 52 THR N . 18731 1 201 . 1 1 61 61 LEU C C 13 177.777 0.136 . 1 . . . . 53 LEU C . 18731 1 202 . 1 1 61 61 LEU CA C 13 57.948 0.131 . 1 . . . . 53 LEU CA . 18731 1 203 . 1 1 61 61 LEU CB C 13 40.297 0.155 . 1 . . . . 53 LEU CB . 18731 1 204 . 1 1 61 61 LEU CG C 13 26.806 0.118 . 1 . . . . 53 LEU CG . 18731 1 205 . 1 1 61 61 LEU CD1 C 13 25.607 0.07 . 2 . . . . 53 LEU CD1 . 18731 1 206 . 1 1 61 61 LEU CD2 C 13 21.707 0.132 . 2 . . . . 53 LEU CD2 . 18731 1 207 . 1 1 61 61 LEU N N 15 123.260 0.311 . 1 . . . . 53 LEU N . 18731 1 208 . 1 1 62 62 ASP C C 13 174.895 0.131 . 1 . . . . 54 ASP C . 18731 1 209 . 1 1 62 62 ASP CA C 13 52.100 0.121 . 1 . . . . 54 ASP CA . 18731 1 210 . 1 1 62 62 ASP CB C 13 43.352 0.075 . 1 . . . . 54 ASP CB . 18731 1 211 . 1 1 62 62 ASP CG C 13 181.051 0.005 . 1 . . . . 54 ASP CG . 18731 1 212 . 1 1 62 62 ASP N N 15 114.412 0.331 . 1 . . . . 54 ASP N . 18731 1 213 . 1 1 63 63 LYS C C 13 174.002 0.072 . 1 . . . . 55 LYS C . 18731 1 214 . 1 1 63 63 LYS CA C 13 54.086 0.133 . 1 . . . . 55 LYS CA . 18731 1 215 . 1 1 63 63 LYS CB C 13 36.324 0.162 . 1 . . . . 55 LYS CB . 18731 1 216 . 1 1 63 63 LYS CG C 13 25.162 0.105 . 1 . . . . 55 LYS CG . 18731 1 217 . 1 1 63 63 LYS CD C 13 28.639 0.003 . 1 . . . . 55 LYS CD . 18731 1 218 . 1 1 63 63 LYS N N 15 118.769 0.155 . 1 . . . . 55 LYS N . 18731 1 219 . 1 1 64 64 GLU C C 13 174.430 0.128 . 1 . . . . 56 GLU C . 18731 1 220 . 1 1 64 64 GLU CA C 13 55.537 0.193 . 1 . . . . 56 GLU CA . 18731 1 221 . 1 1 64 64 GLU CB C 13 30.657 0.077 . 1 . . . . 56 GLU CB . 18731 1 222 . 1 1 64 64 GLU CD C 13 180.321 0.109 . 1 . . . . 56 GLU CD . 18731 1 223 . 1 1 64 64 GLU N N 15 123.386 0.147 . 1 . . . . 56 GLU N . 18731 1 224 . 1 1 65 65 LEU C C 13 182.788 0.109 . 1 . . . . 57 LEU C . 18731 1 225 . 1 1 65 65 LEU CA C 13 55.803 0.171 . 1 . . . . 57 LEU CA . 18731 1 226 . 1 1 65 65 LEU CB C 13 43.605 0.181 . 1 . . . . 57 LEU CB . 18731 1 227 . 1 1 65 65 LEU CG C 13 29.062 0.124 . 1 . . . . 57 LEU CG . 18731 1 228 . 1 1 65 65 LEU CD1 C 13 24.425 0.092 . 2 . . . . 57 LEU CD1 . 18731 1 229 . 1 1 65 65 LEU CD2 C 13 25.559 0.101 . 2 . . . . 57 LEU CD2 . 18731 1 230 . 1 1 65 65 LEU N N 15 133.925 0.131 . 1 . . . . 57 LEU N . 18731 1 stop_ save_