data_12002 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 12002 _Entry.Title ; Backbone resonance assignments of the second LysM domain from Volvox carteri chitinase ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-06-13 _Entry.Accession_date 2016-06-23 _Entry.Last_release_date 2016-06-23 _Entry.Original_release_date 2016-06-23 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.1.99 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _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.ORCID _Entry_author.Entry_ID 1 Yoshihito Kitaoku . . . . 12002 2 Tamo Fukamizo . . . . 12002 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 12002 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 142 12002 '15N chemical shifts' 44 12002 '1H chemical shifts' 44 12002 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 . . 2017-03-07 . original BMRB . 12002 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 12002 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 27807643 _Citation.Full_citation . _Citation.Title ; Chitin oligosaccharide binding to the lysin motif of a novel type of chitinase from the multicellular green alga, Volvox carteri ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Plant Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 93 _Citation.Journal_issue 1-2 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1573-5028 _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 97 _Citation.Page_last 108 _Citation.Year 2017 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yoshihito Kitaoku . . . . 12002 1 2 Tamo Fukamizo . . . . 12002 1 3 Tomoyuki Numata . . . . 12002 1 4 Takayuki Ohnuma . . . . 12002 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 12002 _Assembly.ID 1 _Assembly.Name 'second LysM domain from Volvox carteri chitinase' _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 . _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 'VcChi LysM' 1 $VcChi_LysM A . yes native no no . . . 12002 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 'VcChi LysM' 1 CYS 3 3 SG . 1 'VcChi LysM' 1 CYS 49 49 SG . . 85 CYS . . . 131 CYS . 12002 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_VcChi_LysM _Entity.Sf_category entity _Entity.Sf_framecode VcChi_LysM _Entity.Entry_ID 12002 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name VcChi_LysM _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 ; MGCTYTIQPGDTFWAIAQRR GTTVDVIQSLNPGVNPARLQ VGQVINVPC ; _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 49 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _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 . 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 83 MET . 12002 1 2 84 GLY . 12002 1 3 85 CYS . 12002 1 4 86 THR . 12002 1 5 87 TYR . 12002 1 6 88 THR . 12002 1 7 89 ILE . 12002 1 8 90 GLN . 12002 1 9 91 PRO . 12002 1 10 92 GLY . 12002 1 11 93 ASP . 12002 1 12 94 THR . 12002 1 13 95 PHE . 12002 1 14 96 TRP . 12002 1 15 97 ALA . 12002 1 16 98 ILE . 12002 1 17 99 ALA . 12002 1 18 100 GLN . 12002 1 19 101 ARG . 12002 1 20 102 ARG . 12002 1 21 103 GLY . 12002 1 22 104 THR . 12002 1 23 105 THR . 12002 1 24 106 VAL . 12002 1 25 107 ASP . 12002 1 26 108 VAL . 12002 1 27 109 ILE . 12002 1 28 110 GLN . 12002 1 29 111 SER . 12002 1 30 112 LEU . 12002 1 31 113 ASN . 12002 1 32 114 PRO . 12002 1 33 115 GLY . 12002 1 34 116 VAL . 12002 1 35 117 ASN . 12002 1 36 118 PRO . 12002 1 37 119 ALA . 12002 1 38 120 ARG . 12002 1 39 121 LEU . 12002 1 40 122 GLN . 12002 1 41 123 VAL . 12002 1 42 124 GLY . 12002 1 43 125 GLN . 12002 1 44 126 VAL . 12002 1 45 127 ILE . 12002 1 46 128 ASN . 12002 1 47 129 VAL . 12002 1 48 130 PRO . 12002 1 49 131 CYS . 12002 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 . MET 1 1 12002 1 . GLY 2 2 12002 1 . CYS 3 3 12002 1 . THR 4 4 12002 1 . TYR 5 5 12002 1 . THR 6 6 12002 1 . ILE 7 7 12002 1 . GLN 8 8 12002 1 . PRO 9 9 12002 1 . GLY 10 10 12002 1 . ASP 11 11 12002 1 . THR 12 12 12002 1 . PHE 13 13 12002 1 . TRP 14 14 12002 1 . ALA 15 15 12002 1 . ILE 16 16 12002 1 . ALA 17 17 12002 1 . GLN 18 18 12002 1 . ARG 19 19 12002 1 . ARG 20 20 12002 1 . GLY 21 21 12002 1 . THR 22 22 12002 1 . THR 23 23 12002 1 . VAL 24 24 12002 1 . ASP 25 25 12002 1 . VAL 26 26 12002 1 . ILE 27 27 12002 1 . GLN 28 28 12002 1 . SER 29 29 12002 1 . LEU 30 30 12002 1 . ASN 31 31 12002 1 . PRO 32 32 12002 1 . GLY 33 33 12002 1 . VAL 34 34 12002 1 . ASN 35 35 12002 1 . PRO 36 36 12002 1 . ALA 37 37 12002 1 . ARG 38 38 12002 1 . LEU 39 39 12002 1 . GLN 40 40 12002 1 . VAL 41 41 12002 1 . GLY 42 42 12002 1 . GLN 43 43 12002 1 . VAL 44 44 12002 1 . ILE 45 45 12002 1 . ASN 46 46 12002 1 . VAL 47 47 12002 1 . PRO 48 48 12002 1 . CYS 49 49 12002 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 12002 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $VcChi_LysM . 3068 organism . 'Volvox carteri f. nagariensis' 'green algae' . . Eukaryota Viridiplantae Volvox 'Volvox carteri' nagariensis . . . . . . . . . . . . 12002 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 12002 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $VcChi_LysM . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pETBlue-1 . . . 12002 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 12002 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'VcChi LysM' '[U-100% 13C; U-100% 15N]' . . 1 $VcChi_LysM . protein 194 . . uM . . . . 12002 1 2 'sodium acetate' 'natural abundance' . . . . . buffer 20 . . mM . . . . 12002 1 3 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 12002 1 4 D2O [U-2H] . . . . . solvent 10 . . % . . . . 12002 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 12002 _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' 20 . mM 12002 1 pH 5.0 . pH 12002 1 pressure 1 . atm 12002 1 temperature 300 . K 12002 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 12002 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 12002 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 12002 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 12002 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 12002 _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 . 500 'equipped with a triple-resonance pulsed-field-gradient cryo-probe head' . . 12002 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 12002 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12002 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12002 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12002 1 4 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12002 1 5 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 12002 1 stop_ 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 12002 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 12002 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 12002 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 12002 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 12002 _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 '2D 1H-15N HSQC' 1 $sample_1 isotropic 12002 1 2 '3D HNCO' 1 $sample_1 isotropic 12002 1 3 '3D HN(CO)CA' 1 $sample_1 isotropic 12002 1 4 '3D CBCA(CO)NH' 1 $sample_1 isotropic 12002 1 5 '3D HNCACB' 1 $sample_1 isotropic 12002 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 MET C C 13 169.715 . . 1 . . . . 83 M CO . 12002 1 2 . 1 1 1 1 MET CA C 13 52.433 . . 1 . . . . 83 M CA . 12002 1 3 . 1 1 1 1 MET CB C 13 29.906 . . 1 . . . . 83 M CB . 12002 1 4 . 1 1 2 2 GLY H H 1 8.576 . . 1 . . . . 84 G HN . 12002 1 5 . 1 1 2 2 GLY C C 13 170.430 . . 1 . . . . 84 G CO . 12002 1 6 . 1 1 2 2 GLY CA C 13 42.307 . . 1 . . . . 84 G CA . 12002 1 7 . 1 1 2 2 GLY N N 15 111.591 . . 1 . . . . 84 G N . 12002 1 8 . 1 1 3 3 CYS H H 1 8.489 . . 1 . . . . 85 C HN . 12002 1 9 . 1 1 3 3 CYS C C 13 171.208 . . 1 . . . . 85 C CO . 12002 1 10 . 1 1 3 3 CYS CA C 13 56.099 . . 1 . . . . 85 C CA . 12002 1 11 . 1 1 3 3 CYS CB C 13 42.904 . . 1 . . . . 85 C CB . 12002 1 12 . 1 1 3 3 CYS N N 15 119.280 . . 1 . . . . 85 C N . 12002 1 13 . 1 1 4 4 THR H H 1 8.289 . . 1 . . . . 86 T HN . 12002 1 14 . 1 1 4 4 THR C C 13 170.544 . . 1 . . . . 86 T CO . 12002 1 15 . 1 1 4 4 THR CA C 13 57.144 . . 1 . . . . 86 T CA . 12002 1 16 . 1 1 4 4 THR CB C 13 70.366 . . 1 . . . . 86 T CB . 12002 1 17 . 1 1 4 4 THR N N 15 111.497 . . 1 . . . . 86 T N . 12002 1 18 . 1 1 5 5 TYR H H 1 8.884 . . 1 . . . . 87 Y HN . 12002 1 19 . 1 1 5 5 TYR C C 13 169.962 . . 1 . . . . 87 Y CO . 12002 1 20 . 1 1 5 5 TYR CA C 13 54.864 . . 1 . . . . 87 Y CA . 12002 1 21 . 1 1 5 5 TYR CB C 13 40.704 . . 1 . . . . 87 Y CB . 12002 1 22 . 1 1 5 5 TYR N N 15 121.411 . . 1 . . . . 87 Y N . 12002 1 23 . 1 1 6 6 THR H H 1 7.225 . . 1 . . . . 88 T HN . 12002 1 24 . 1 1 6 6 THR C C 13 169.925 . . 1 . . . . 88 T CO . 12002 1 25 . 1 1 6 6 THR CA C 13 58.836 . . 1 . . . . 88 T CA . 12002 1 26 . 1 1 6 6 THR CB C 13 65.884 . . 1 . . . . 88 T CB . 12002 1 27 . 1 1 6 6 THR N N 15 124.423 . . 1 . . . . 88 T N . 12002 1 28 . 1 1 7 7 ILE H H 1 8.815 . . 1 . . . . 89 I HN . 12002 1 29 . 1 1 7 7 ILE C C 13 173.750 . . 1 . . . . 89 I CO . 12002 1 30 . 1 1 7 7 ILE CA C 13 57.717 . . 1 . . . . 89 I CA . 12002 1 31 . 1 1 7 7 ILE CB C 13 32.691 . . 1 . . . . 89 I CB . 12002 1 32 . 1 1 7 7 ILE N N 15 125.162 . . 1 . . . . 89 I N . 12002 1 33 . 1 1 8 8 GLN H H 1 9.148 . . 1 . . . . 90 Q HN . 12002 1 34 . 1 1 8 8 GLN C C 13 170.534 . . 1 . . . . 90 Q CO . 12002 1 35 . 1 1 8 8 GLN CA C 13 50.466 . . 1 . . . . 90 Q CA . 12002 1 36 . 1 1 8 8 GLN CB C 13 26.146 . . 1 . . . . 90 Q CB . 12002 1 37 . 1 1 8 8 GLN N N 15 130.090 . . 1 . . . . 90 Q N . 12002 1 38 . 1 1 9 9 PRO C C 13 174.957 . . 1 . . . . 91 P CO . 12002 1 39 . 1 1 9 9 PRO CA C 13 61.806 . . 1 . . . . 91 P CA . 12002 1 40 . 1 1 9 9 PRO CB C 13 28.456 . . 1 . . . . 91 P CB . 12002 1 41 . 1 1 10 10 GLY H H 1 8.775 . . 1 . . . . 92 G HN . 12002 1 42 . 1 1 10 10 GLY C C 13 172.156 . . 1 . . . . 92 G CO . 12002 1 43 . 1 1 10 10 GLY CA C 13 42.280 . . 1 . . . . 92 G CA . 12002 1 44 . 1 1 10 10 GLY N N 15 113.303 . . 1 . . . . 92 G N . 12002 1 45 . 1 1 11 11 ASP H H 1 7.826 . . 1 . . . . 93 D HN . 12002 1 46 . 1 1 11 11 ASP C C 13 172.849 . . 1 . . . . 93 D CO . 12002 1 47 . 1 1 11 11 ASP CA C 13 53.627 . . 1 . . . . 93 D CA . 12002 1 48 . 1 1 11 11 ASP CB C 13 39.382 . . 1 . . . . 93 D CB . 12002 1 49 . 1 1 11 11 ASP N N 15 120.596 . . 1 . . . . 93 D N . 12002 1 50 . 1 1 12 12 THR H H 1 6.666 . . 1 . . . . 94 T HN . 12002 1 51 . 1 1 12 12 THR C C 13 172.390 . . 1 . . . . 94 T CO . 12002 1 52 . 1 1 12 12 THR CA C 13 55.772 . . 1 . . . . 94 T CA . 12002 1 53 . 1 1 12 12 THR CB C 13 70.564 . . 1 . . . . 94 T CB . 12002 1 54 . 1 1 12 12 THR N N 15 106.203 . . 1 . . . . 94 T N . 12002 1 55 . 1 1 13 13 PHE H H 1 9.773 . . 1 . . . . 95 F HN . 12002 1 56 . 1 1 13 13 PHE C C 13 174.767 . . 1 . . . . 95 F CO . 12002 1 57 . 1 1 13 13 PHE CA C 13 56.602 . . 1 . . . . 95 F CA . 12002 1 58 . 1 1 13 13 PHE CB C 13 34.254 . . 1 . . . . 95 F CB . 12002 1 59 . 1 1 13 13 PHE N N 15 121.428 . . 1 . . . . 95 F N . 12002 1 60 . 1 1 14 14 TRP H H 1 8.362 . . 1 . . . . 96 W HN . 12002 1 61 . 1 1 14 14 TRP C C 13 174.579 . . 1 . . . . 96 W CO . 12002 1 62 . 1 1 14 14 TRP CA C 13 58.830 . . 1 . . . . 96 W CA . 12002 1 63 . 1 1 14 14 TRP CB C 13 26.039 . . 1 . . . . 96 W CB . 12002 1 64 . 1 1 14 14 TRP N N 15 117.940 . . 1 . . . . 96 W N . 12002 1 65 . 1 1 15 15 ALA H H 1 7.874 . . 1 . . . . 97 A HN . 12002 1 66 . 1 1 15 15 ALA C C 13 177.816 . . 1 . . . . 97 A CO . 12002 1 67 . 1 1 15 15 ALA CA C 13 52.386 . . 1 . . . . 97 A CA . 12002 1 68 . 1 1 15 15 ALA CB C 13 16.106 . . 1 . . . . 97 A CB . 12002 1 69 . 1 1 15 15 ALA N N 15 121.916 . . 1 . . . . 97 A N . 12002 1 70 . 1 1 16 16 ILE H H 1 7.983 . . 1 . . . . 98 I HN . 12002 1 71 . 1 1 16 16 ILE C C 13 174.424 . . 1 . . . . 98 I CO . 12002 1 72 . 1 1 16 16 ILE CA C 13 61.980 . . 1 . . . . 98 I CA . 12002 1 73 . 1 1 16 16 ILE CB C 13 35.965 . . 1 . . . . 98 I CB . 12002 1 74 . 1 1 16 16 ILE N N 15 118.529 . . 1 . . . . 98 I N . 12002 1 75 . 1 1 17 17 ALA H H 1 8.148 . . 1 . . . . 99 A HN . 12002 1 76 . 1 1 17 17 ALA C C 13 176.506 . . 1 . . . . 99 A CO . 12002 1 77 . 1 1 17 17 ALA CA C 13 52.492 . . 1 . . . . 99 A CA . 12002 1 78 . 1 1 17 17 ALA CB C 13 14.397 . . 1 . . . . 99 A CB . 12002 1 79 . 1 1 17 17 ALA N N 15 120.442 . . 1 . . . . 99 A N . 12002 1 80 . 1 1 18 18 GLN H H 1 7.637 . . 1 . . . . 100 Q HN . 12002 1 81 . 1 1 18 18 GLN C C 13 176.860 . . 1 . . . . 100 Q CO . 12002 1 82 . 1 1 18 18 GLN CA C 13 55.500 . . 1 . . . . 100 Q CA . 12002 1 83 . 1 1 18 18 GLN CB C 13 25.632 . . 1 . . . . 100 Q CB . 12002 1 84 . 1 1 18 18 GLN N N 15 115.465 . . 1 . . . . 100 Q N . 12002 1 85 . 1 1 19 19 ARG H H 1 7.713 . . 1 . . . . 101 R HN . 12002 1 86 . 1 1 19 19 ARG C C 13 175.380 . . 1 . . . . 101 R CO . 12002 1 87 . 1 1 19 19 ARG CA C 13 55.964 . . 1 . . . . 101 R CA . 12002 1 88 . 1 1 19 19 ARG CB C 13 27.887 . . 1 . . . . 101 R CB . 12002 1 89 . 1 1 19 19 ARG N N 15 118.721 . . 1 . . . . 101 R N . 12002 1 90 . 1 1 20 20 ARG H H 1 7.601 . . 1 . . . . 102 R HN . 12002 1 91 . 1 1 20 20 ARG C C 13 173.351 . . 1 . . . . 102 R CO . 12002 1 92 . 1 1 20 20 ARG CA C 13 52.258 . . 1 . . . . 102 R CA . 12002 1 93 . 1 1 20 20 ARG CB C 13 27.305 . . 1 . . . . 102 R CB . 12002 1 94 . 1 1 20 20 ARG N N 15 114.022 . . 1 . . . . 102 R N . 12002 1 95 . 1 1 21 21 GLY H H 1 7.493 . . 1 . . . . 103 G HN . 12002 1 96 . 1 1 21 21 GLY C C 13 171.675 . . 1 . . . . 103 G CO . 12002 1 97 . 1 1 21 21 GLY CA C 13 44.150 . . 1 . . . . 103 G CA . 12002 1 98 . 1 1 21 21 GLY N N 15 109.289 . . 1 . . . . 103 G N . 12002 1 99 . 1 1 22 22 THR H H 1 8.036 . . 1 . . . . 104 T HN . 12002 1 100 . 1 1 22 22 THR C C 13 169.972 . . 1 . . . . 104 T CO . 12002 1 101 . 1 1 22 22 THR CA C 13 55.071 . . 1 . . . . 104 T CA . 12002 1 102 . 1 1 22 22 THR CB C 13 66.066 . . 1 . . . . 104 T CB . 12002 1 103 . 1 1 22 22 THR N N 15 115.145 . . 1 . . . . 104 T N . 12002 1 104 . 1 1 23 23 THR H H 1 8.675 . . 1 . . . . 105 T HN . 12002 1 105 . 1 1 23 23 THR C C 13 173.062 . . 1 . . . . 105 T CO . 12002 1 106 . 1 1 23 23 THR CA C 13 55.710 . . 1 . . . . 105 T CA . 12002 1 107 . 1 1 23 23 THR CB C 13 69.380 . . 1 . . . . 105 T CB . 12002 1 108 . 1 1 23 23 THR N N 15 110.791 . . 1 . . . . 105 T N . 12002 1 109 . 1 1 24 24 VAL H H 1 8.946 . . 1 . . . . 106 V HN . 12002 1 110 . 1 1 24 24 VAL C C 13 174.109 . . 1 . . . . 106 V CO . 12002 1 111 . 1 1 24 24 VAL CA C 13 64.058 . . 1 . . . . 106 V CA . 12002 1 112 . 1 1 24 24 VAL CB C 13 28.755 . . 1 . . . . 106 V CB . 12002 1 113 . 1 1 24 24 VAL N N 15 120.490 . . 1 . . . . 106 V N . 12002 1 114 . 1 1 25 25 ASP H H 1 8.182 . . 1 . . . . 107 D HN . 12002 1 115 . 1 1 25 25 ASP C C 13 176.306 . . 1 . . . . 107 D CO . 12002 1 116 . 1 1 25 25 ASP CA C 13 54.436 . . 1 . . . . 107 D CA . 12002 1 117 . 1 1 25 25 ASP CB C 13 37.290 . . 1 . . . . 107 D CB . 12002 1 118 . 1 1 25 25 ASP N N 15 117.596 . . 1 . . . . 107 D N . 12002 1 119 . 1 1 26 26 VAL H H 1 7.444 . . 1 . . . . 108 V HN . 12002 1 120 . 1 1 26 26 VAL C C 13 176.150 . . 1 . . . . 108 V CO . 12002 1 121 . 1 1 26 26 VAL CA C 13 63.732 . . 1 . . . . 108 V CA . 12002 1 122 . 1 1 26 26 VAL CB C 13 28.482 . . 1 . . . . 108 V CB . 12002 1 123 . 1 1 26 26 VAL N N 15 121.792 . . 1 . . . . 108 V N . 12002 1 124 . 1 1 27 27 ILE H H 1 7.353 . . 1 . . . . 109 I HN . 12002 1 125 . 1 1 27 27 ILE C C 13 176.426 . . 1 . . . . 109 I CO . 12002 1 126 . 1 1 27 27 ILE CA C 13 61.833 . . 1 . . . . 109 I CA . 12002 1 127 . 1 1 27 27 ILE CB C 13 33.162 . . 1 . . . . 109 I CB . 12002 1 128 . 1 1 27 27 ILE N N 15 117.957 . . 1 . . . . 109 I N . 12002 1 129 . 1 1 28 28 GLN H H 1 8.995 . . 1 . . . . 110 Q HN . 12002 1 130 . 1 1 28 28 GLN C C 13 177.076 . . 1 . . . . 110 Q CO . 12002 1 131 . 1 1 28 28 GLN CA C 13 57.039 . . 1 . . . . 110 Q CA . 12002 1 132 . 1 1 28 28 GLN CB C 13 26.239 . . 1 . . . . 110 Q CB . 12002 1 133 . 1 1 28 28 GLN N N 15 119.946 . . 1 . . . . 110 Q N . 12002 1 134 . 1 1 29 29 SER H H 1 8.140 . . 1 . . . . 111 S HN . 12002 1 135 . 1 1 29 29 SER C C 13 173.076 . . 1 . . . . 111 S CO . 12002 1 136 . 1 1 29 29 SER CA C 13 58.888 . . 1 . . . . 111 S CA . 12002 1 137 . 1 1 29 29 SER CB C 13 60.074 . . 1 . . . . 111 S CB . 12002 1 138 . 1 1 29 29 SER N N 15 116.688 . . 1 . . . . 111 S N . 12002 1 139 . 1 1 30 30 LEU H H 1 7.324 . . 1 . . . . 112 L HN . 12002 1 140 . 1 1 30 30 LEU C C 13 173.770 . . 1 . . . . 112 L CO . 12002 1 141 . 1 1 30 30 LEU CA C 13 52.449 . . 1 . . . . 112 L CA . 12002 1 142 . 1 1 30 30 LEU CB C 13 40.656 . . 1 . . . . 112 L CB . 12002 1 143 . 1 1 30 30 LEU N N 15 118.561 . . 1 . . . . 112 L N . 12002 1 144 . 1 1 31 31 ASN H H 1 7.598 . . 1 . . . . 113 N HN . 12002 1 145 . 1 1 31 31 ASN C C 13 168.518 . . 1 . . . . 113 N CO . 12002 1 146 . 1 1 31 31 ASN CA C 13 48.836 . . 1 . . . . 113 N CA . 12002 1 147 . 1 1 31 31 ASN CB C 13 38.430 . . 1 . . . . 113 N CB . 12002 1 148 . 1 1 31 31 ASN N N 15 118.222 . . 1 . . . . 113 N N . 12002 1 149 . 1 1 32 32 PRO C C 13 175.796 . . 1 . . . . 114 P CO . 12002 1 150 . 1 1 32 32 PRO CA C 13 61.569 . . 1 . . . . 114 P CA . 12002 1 151 . 1 1 32 32 PRO CB C 13 28.514 . . 1 . . . . 114 P CB . 12002 1 152 . 1 1 33 33 GLY H H 1 8.802 . . 1 . . . . 115 G HN . 12002 1 153 . 1 1 33 33 GLY C C 13 171.507 . . 1 . . . . 115 G CO . 12002 1 154 . 1 1 33 33 GLY CA C 13 42.489 . . 1 . . . . 115 G CA . 12002 1 155 . 1 1 33 33 GLY N N 15 109.583 . . 1 . . . . 115 G N . 12002 1 156 . 1 1 34 34 VAL H H 1 7.481 . . 1 . . . . 116 V HN . 12002 1 157 . 1 1 34 34 VAL C C 13 172.052 . . 1 . . . . 116 V CO . 12002 1 158 . 1 1 34 34 VAL CA C 13 59.539 . . 1 . . . . 116 V CA . 12002 1 159 . 1 1 34 34 VAL CB C 13 29.528 . . 1 . . . . 116 V CB . 12002 1 160 . 1 1 34 34 VAL N N 15 121.385 . . 1 . . . . 116 V N . 12002 1 161 . 1 1 35 35 ASN H H 1 8.704 . . 1 . . . . 117 N HN . 12002 1 162 . 1 1 35 35 ASN C C 13 175.986 . . 1 . . . . 117 N CO . 12002 1 163 . 1 1 35 35 ASN CA C 13 46.868 . . 1 . . . . 117 N CA . 12002 1 164 . 1 1 35 35 ASN CB C 13 36.330 . . 1 . . . . 117 N CB . 12002 1 165 . 1 1 35 35 ASN N N 15 128.183 . . 1 . . . . 117 N N . 12002 1 166 . 1 1 36 36 PRO C C 13 173.595 . . 1 . . . . 118 P CO . 12002 1 167 . 1 1 36 36 PRO CA C 13 60.778 . . 1 . . . . 118 P CA . 12002 1 168 . 1 1 36 36 PRO CB C 13 28.654 . . 1 . . . . 118 P CB . 12002 1 169 . 1 1 37 37 ALA H H 1 7.743 . . 1 . . . . 119 A HN . 12002 1 170 . 1 1 37 37 ALA C C 13 175.012 . . 1 . . . . 119 A CO . 12002 1 171 . 1 1 37 37 ALA CA C 13 49.648 . . 1 . . . . 119 A CA . 12002 1 172 . 1 1 37 37 ALA CB C 13 16.511 . . 1 . . . . 119 A CB . 12002 1 173 . 1 1 37 37 ALA N N 15 118.292 . . 1 . . . . 119 A N . 12002 1 174 . 1 1 38 38 ARG H H 1 7.542 . . 1 . . . . 120 R HN . 12002 1 175 . 1 1 38 38 ARG C C 13 172.649 . . 1 . . . . 120 R CO . 12002 1 176 . 1 1 38 38 ARG CA C 13 51.191 . . 1 . . . . 120 R CA . 12002 1 177 . 1 1 38 38 ARG CB C 13 28.228 . . 1 . . . . 120 R CB . 12002 1 178 . 1 1 38 38 ARG N N 15 119.829 . . 1 . . . . 120 R N . 12002 1 179 . 1 1 39 39 LEU H H 1 7.864 . . 1 . . . . 121 L HN . 12002 1 180 . 1 1 39 39 LEU C C 13 174.435 . . 1 . . . . 121 L CO . 12002 1 181 . 1 1 39 39 LEU CA C 13 52.388 . . 1 . . . . 121 L CA . 12002 1 182 . 1 1 39 39 LEU CB C 13 40.015 . . 1 . . . . 121 L CB . 12002 1 183 . 1 1 39 39 LEU N N 15 122.333 . . 1 . . . . 121 L N . 12002 1 184 . 1 1 40 40 GLN H H 1 8.308 . . 1 . . . . 122 Q HN . 12002 1 185 . 1 1 40 40 GLN C C 13 172.380 . . 1 . . . . 122 Q CO . 12002 1 186 . 1 1 40 40 GLN CA C 13 50.816 . . 1 . . . . 122 Q CA . 12002 1 187 . 1 1 40 40 GLN CB C 13 28.647 . . 1 . . . . 122 Q CB . 12002 1 188 . 1 1 40 40 GLN N N 15 121.448 . . 1 . . . . 122 Q N . 12002 1 189 . 1 1 41 41 VAL H H 1 8.456 . . 1 . . . . 123 V HN . 12002 1 190 . 1 1 41 41 VAL C C 13 174.974 . . 1 . . . . 123 V CO . 12002 1 191 . 1 1 41 41 VAL CA C 13 62.659 . . 1 . . . . 123 V CA . 12002 1 192 . 1 1 41 41 VAL CB C 13 28.396 . . 1 . . . . 123 V CB . 12002 1 193 . 1 1 41 41 VAL N N 15 123.786 . . 1 . . . . 123 V N . 12002 1 194 . 1 1 42 42 GLY H H 1 8.666 . . 1 . . . . 124 G HN . 12002 1 195 . 1 1 42 42 GLY C C 13 170.912 . . 1 . . . . 124 G CO . 12002 1 196 . 1 1 42 42 GLY CA C 13 42.010 . . 1 . . . . 124 G CA . 12002 1 197 . 1 1 42 42 GLY N N 15 116.264 . . 1 . . . . 124 G N . 12002 1 198 . 1 1 43 43 GLN H H 1 7.941 . . 1 . . . . 125 Q HN . 12002 1 199 . 1 1 43 43 GLN C C 13 171.170 . . 1 . . . . 125 Q CO . 12002 1 200 . 1 1 43 43 GLN CA C 13 53.541 . . 1 . . . . 125 Q CA . 12002 1 201 . 1 1 43 43 GLN CB C 13 26.823 . . 1 . . . . 125 Q CB . 12002 1 202 . 1 1 43 43 GLN N N 15 122.991 . . 1 . . . . 125 Q N . 12002 1 203 . 1 1 44 44 VAL H H 1 8.525 . . 1 . . . . 126 V HN . 12002 1 204 . 1 1 44 44 VAL C C 13 174.429 . . 1 . . . . 126 V CO . 12002 1 205 . 1 1 44 44 VAL CA C 13 59.400 . . 1 . . . . 126 V CA . 12002 1 206 . 1 1 44 44 VAL CB C 13 29.904 . . 1 . . . . 126 V CB . 12002 1 207 . 1 1 44 44 VAL N N 15 125.989 . . 1 . . . . 126 V N . 12002 1 208 . 1 1 45 45 ILE H H 1 9.120 . . 1 . . . . 127 I HN . 12002 1 209 . 1 1 45 45 ILE C C 13 171.760 . . 1 . . . . 127 I CO . 12002 1 210 . 1 1 45 45 ILE CA C 13 56.054 . . 1 . . . . 127 I CA . 12002 1 211 . 1 1 45 45 ILE CB C 13 39.042 . . 1 . . . . 127 I CB . 12002 1 212 . 1 1 45 45 ILE N N 15 120.816 . . 1 . . . . 127 I N . 12002 1 213 . 1 1 46 46 ASN H H 1 9.587 . . 1 . . . . 128 N HN . 12002 1 214 . 1 1 46 46 ASN C C 13 172.550 . . 1 . . . . 128 N CO . 12002 1 215 . 1 1 46 46 ASN CA C 13 50.594 . . 1 . . . . 128 N CA . 12002 1 216 . 1 1 46 46 ASN CB C 13 37.333 . . 1 . . . . 128 N CB . 12002 1 217 . 1 1 46 46 ASN N N 15 119.777 . . 1 . . . . 128 N N . 12002 1 218 . 1 1 47 47 VAL H H 1 8.073 . . 1 . . . . 129 V HN . 12002 1 219 . 1 1 47 47 VAL C C 13 169.302 . . 1 . . . . 129 V CO . 12002 1 220 . 1 1 47 47 VAL CA C 13 55.375 . . 1 . . . . 129 V CA . 12002 1 221 . 1 1 47 47 VAL CB C 13 31.071 . . 1 . . . . 129 V CB . 12002 1 222 . 1 1 47 47 VAL N N 15 112.549 . . 1 . . . . 129 V N . 12002 1 223 . 1 1 48 48 PRO C C 13 174.046 . . 1 . . . . 130 P CO . 12002 1 224 . 1 1 48 48 PRO CA C 13 59.988 . . 1 . . . . 130 P CA . 12002 1 225 . 1 1 48 48 PRO CB C 13 28.530 . . 1 . . . . 130 P CB . 12002 1 226 . 1 1 49 49 CYS H H 1 8.495 . . 1 . . . . 131 C HN . 12002 1 227 . 1 1 49 49 CYS C C 13 176.866 . . 1 . . . . 131 C CO . 12002 1 228 . 1 1 49 49 CYS CA C 13 53.054 . . 1 . . . . 131 C CA . 12002 1 229 . 1 1 49 49 CYS CB C 13 39.273 . . 1 . . . . 131 C CB . 12002 1 230 . 1 1 49 49 CYS N N 15 126.018 . . 1 . . . . 131 C N . 12002 1 stop_ save_