data_16235 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16235 _Entry.Title ; Solution structure of linear kalata B1 (loop 6) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-04-01 _Entry.Accession_date 2009-04-01 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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.Entry_ID 1 Conan Wang . K. . 16235 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID . 'not applicable' 'not applicable' . 16235 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID cyclotide . 16235 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16235 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 166 16235 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 2 . . 2010-05-28 2009-04-01 update BMRB 'edit entity/assembly name' 16235 1 . . 2010-01-12 2009-04-01 original author 'original release' 16235 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1NB1 'macrocyclic parent' 16235 PDB 2KHB 'BMRB Entry Tracking System' 16235 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16235 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19491108 _Citation.Full_citation . _Citation.Title 'The biological activity of the prototypic cyclotide kalata b1 is modulated by the formation of multimeric pores.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 284 _Citation.Journal_issue 31 _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 20699 _Citation.Page_last 20707 _Citation.Year 2009 _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 Yen-Hua Huang . . . 16235 1 2 Michelle Colgrave . L. . 16235 1 3 Norelle Daly . L. . 16235 1 4 Asbed Keleshian . . . 16235 1 5 Boris Martinac . . . 16235 1 6 David Craik . J. . 16235 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16235 _Assembly.ID 1 _Assembly.Name 'linear kalata B1' _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 'loop 6' 1 $entity A . yes native no no . . . 16235 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16235 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'loop 6' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GLPVCGETCVGGTCNTPGCT CSWPVCTRN ; _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 29 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2917.343 _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 BMRB 18506 . Tg_Micronemal_Protein_5 . . . . . 75.86 29 100.00 100.00 9.39e-05 . . . . 16235 1 2 no BMRB 18536 . entity . . . . . 75.86 29 100.00 100.00 9.39e-05 . . . . 16235 1 3 no BMRB 19611 . entity . . . . . 86.21 33 100.00 100.00 6.76e-07 . . . . 16235 1 4 no PDB 1JJZ . "Refined Structure And Disulfide Pairing Of The Kalata B1 Peptide" . . . . . 96.55 29 100.00 100.00 6.01e-09 . . . . 16235 1 5 no PDB 1K48 . "Refined Structure And Disulfide Pairing Of The Kalata B1 Peptide" . . . . . 96.55 29 100.00 100.00 6.01e-09 . . . . 16235 1 6 no PDB 1KAL . "Elucidation Of The Primary And Three-Dimensional Structure Of The Uterotonic Polypeptide Kalata B1" . . . . . 72.41 29 100.00 100.00 2.10e-03 . . . . 16235 1 7 no PDB 1NB1 . "High Resolution Solution Structure Of Kalata B1" . . . . . 86.21 29 100.00 100.00 5.90e-07 . . . . 16235 1 8 no PDB 1ORX . "Solution Structure Of The Acyclic Permutant Des-(24-28)- Kalata B1" . . . . . 79.31 24 100.00 100.00 3.49e-05 . . . . 16235 1 9 no PDB 1ZNU . "Structure Of Cyclotide Kalata B1 In Dpc Micelles Solution" . . . . . 82.76 29 100.00 100.00 2.63e-06 . . . . 16235 1 10 no PDB 2KHB . "Solution Structure Of Linear Kalata B1 (Loop 6)" . . . . . 100.00 29 100.00 100.00 8.88e-10 . . . . 16235 1 11 no PDB 2LUR . "Nmr Solution Structure Of Kb1[ghrw;23-28]" . . . . . 75.86 29 100.00 100.00 9.39e-05 . . . . 16235 1 12 no PDB 2MH1 . "Enzymatic Cyclisation Of Kalata B1 Using Sortase A" . . . . . 86.21 33 100.00 100.00 6.76e-07 . . . . 16235 1 13 no PDB 4TTM . "Racemic Structure Of Kalata B1 (kb1)" . . . . . 100.00 29 100.00 100.00 8.88e-10 . . . . 16235 1 14 no GB AAL05477 . "kalata B1 precursor [Oldenlandia affinis]" . . . . . 100.00 124 100.00 100.00 9.44e-12 . . . . 16235 1 15 no GB ACI29319 . "kalata B1 precursor protein, partial [Oldenlandia affinis]" . . . . . 100.00 121 100.00 100.00 1.08e-11 . . . . 16235 1 16 no GB ADJ17473 . "cyclotide precursor Oak10, partial [Oldenlandia affinis]" . . . . . 100.00 106 100.00 100.00 1.39e-11 . . . . 16235 1 17 no PIR A56283 . "kalata B1 [validated] - Oldenlandia affinis" . . . . . 72.41 29 100.00 100.00 1.78e-03 . . . . 16235 1 18 no SP P56254 . "RecName: Full=Kalata-B1; Flags: Precursor" . . . . . 100.00 124 100.00 100.00 9.44e-12 . . . . 16235 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 . GLY . 16235 1 2 . LEU . 16235 1 3 . PRO . 16235 1 4 . VAL . 16235 1 5 . CYS . 16235 1 6 . GLY . 16235 1 7 . GLU . 16235 1 8 . THR . 16235 1 9 . CYS . 16235 1 10 . VAL . 16235 1 11 . GLY . 16235 1 12 . GLY . 16235 1 13 . THR . 16235 1 14 . CYS . 16235 1 15 . ASN . 16235 1 16 . THR . 16235 1 17 . PRO . 16235 1 18 . GLY . 16235 1 19 . CYS . 16235 1 20 . THR . 16235 1 21 . CYS . 16235 1 22 . SER . 16235 1 23 . TRP . 16235 1 24 . PRO . 16235 1 25 . VAL . 16235 1 26 . CYS . 16235 1 27 . THR . 16235 1 28 . ARG . 16235 1 29 . ASN . 16235 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 . GLY 1 1 16235 1 . LEU 2 2 16235 1 . PRO 3 3 16235 1 . VAL 4 4 16235 1 . CYS 5 5 16235 1 . GLY 6 6 16235 1 . GLU 7 7 16235 1 . THR 8 8 16235 1 . CYS 9 9 16235 1 . VAL 10 10 16235 1 . GLY 11 11 16235 1 . GLY 12 12 16235 1 . THR 13 13 16235 1 . CYS 14 14 16235 1 . ASN 15 15 16235 1 . THR 16 16 16235 1 . PRO 17 17 16235 1 . GLY 18 18 16235 1 . CYS 19 19 16235 1 . THR 20 20 16235 1 . CYS 21 21 16235 1 . SER 22 22 16235 1 . TRP 23 23 16235 1 . PRO 24 24 16235 1 . VAL 25 25 16235 1 . CYS 26 26 16235 1 . THR 27 27 16235 1 . ARG 28 28 16235 1 . ASN 29 29 16235 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 16235 _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 $entity . . 'not applicable' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16235 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 16235 _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 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16235 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16235 _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 entity 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 16235 1 2 H20 'natural abundance' . . . . . . 90 . . % . . . . 16235 1 3 D20 'natural abundance' . . . . . . 10 . . % . . . . 16235 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 16235 _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 16235 1 pH 5 . pH 16235 1 pressure 1.0 . atm 16235 1 temperature 303 . K 16235 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16235 _Software.ID 1 _Software.Name CNS _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16235 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16235 1 'structure solution' 16235 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 16235 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model ARX _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 16235 _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 ARX . 500 . . . 16235 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 16235 _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-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16235 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16235 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 16235 _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 water protons . . . . ppm 4.7 internal direct 1.000000000 . . . . . . . . . 16235 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 16235 _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-1H TOCSY' . . . 16235 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 GLY H H 1 8.500 . . . . . . . 1 GLY HN . 16235 1 2 . 1 1 1 1 GLY HA2 H 1 3.790 . . . . . . . 1 GLY HA1 . 16235 1 3 . 1 1 2 2 LEU H H 1 8.500 . . . . . . . 2 LEU HN . 16235 1 4 . 1 1 2 2 LEU HA H 1 4.584 . . . . . . . 2 LEU HA . 16235 1 5 . 1 1 2 2 LEU HB2 H 1 1.646 . . . . . . . 2 LEU HB1 . 16235 1 6 . 1 1 2 2 LEU HB3 H 1 1.539 . . . . . . . 2 LEU HB2 . 16235 1 7 . 1 1 2 2 LEU HD11 H 1 0.872 . . . . . . . 2 LEU QQD . 16235 1 8 . 1 1 2 2 LEU HD12 H 1 0.872 . . . . . . . 2 LEU QQD . 16235 1 9 . 1 1 2 2 LEU HD13 H 1 0.872 . . . . . . . 2 LEU QQD . 16235 1 10 . 1 1 2 2 LEU HD21 H 1 0.872 . . . . . . . 2 LEU QQD . 16235 1 11 . 1 1 2 2 LEU HD22 H 1 0.872 . . . . . . . 2 LEU QQD . 16235 1 12 . 1 1 2 2 LEU HD23 H 1 0.872 . . . . . . . 2 LEU QQD . 16235 1 13 . 1 1 2 2 LEU HG H 1 1.444 . . . . . . . 2 LEU HG . 16235 1 14 . 1 1 3 3 PRO HA H 1 4.446 . . . . . . . 3 PRO HA . 16235 1 15 . 1 1 3 3 PRO HB2 H 1 2.218 . . . . . . . 3 PRO HB1 . 16235 1 16 . 1 1 3 3 PRO HB3 H 1 2.031 . . . . . . . 3 PRO HB2 . 16235 1 17 . 1 1 3 3 PRO HD2 H 1 3.808 . . . . . . . 3 PRO HD1 . 16235 1 18 . 1 1 3 3 PRO HD3 H 1 3.595 . . . . . . . 3 PRO HD2 . 16235 1 19 . 1 1 3 3 PRO HG2 H 1 1.851 . . . . . . . 3 PRO QG . 16235 1 20 . 1 1 3 3 PRO HG3 H 1 1.851 . . . . . . . 3 PRO QG . 16235 1 21 . 1 1 4 4 VAL H H 1 8.124 . . . . . . . 4 VAL HN . 16235 1 22 . 1 1 4 4 VAL HA H 1 4.111 . . . . . . . 4 VAL HA . 16235 1 23 . 1 1 4 4 VAL HB H 1 2.116 . . . . . . . 4 VAL HB . 16235 1 24 . 1 1 4 4 VAL HG11 H 1 0.914 . . . . . . . 4 VAL QQG . 16235 1 25 . 1 1 4 4 VAL HG12 H 1 0.914 . . . . . . . 4 VAL QQG . 16235 1 26 . 1 1 4 4 VAL HG13 H 1 0.914 . . . . . . . 4 VAL QQG . 16235 1 27 . 1 1 4 4 VAL HG21 H 1 0.914 . . . . . . . 4 VAL QQG . 16235 1 28 . 1 1 4 4 VAL HG22 H 1 0.914 . . . . . . . 4 VAL QQG . 16235 1 29 . 1 1 4 4 VAL HG23 H 1 0.914 . . . . . . . 4 VAL QQG . 16235 1 30 . 1 1 5 5 CYS H H 1 8.439 . . . . . . . 5 CYS HN . 16235 1 31 . 1 1 5 5 CYS HA H 1 4.716 . . . . . . . 5 CYS HA . 16235 1 32 . 1 1 5 5 CYS HB2 H 1 2.929 . . . . . . . 5 CYS HB1 . 16235 1 33 . 1 1 5 5 CYS HB3 H 1 2.799 . . . . . . . 5 CYS HB2 . 16235 1 34 . 1 1 6 6 GLY H H 1 8.104 . . . . . . . 6 GLY HN . 16235 1 35 . 1 1 6 6 GLY HA2 H 1 3.985 . . . . . . . 6 GLY HA1 . 16235 1 36 . 1 1 6 6 GLY HA3 H 1 3.747 . . . . . . . 6 GLY HA2 . 16235 1 37 . 1 1 7 7 GLU H H 1 8.329 . . . . . . . 7 GLU HN . 16235 1 38 . 1 1 7 7 GLU HA H 1 4.414 . . . . . . . 7 GLU HA . 16235 1 39 . 1 1 7 7 GLU HB2 H 1 1.999 . . . . . . . 7 GLU HB1 . 16235 1 40 . 1 1 7 7 GLU HB3 H 1 1.944 . . . . . . . 7 GLU HB2 . 16235 1 41 . 1 1 7 7 GLU HG2 H 1 2.368 . . . . . . . 7 GLU HG1 . 16235 1 42 . 1 1 7 7 GLU HG3 H 1 2.286 . . . . . . . 7 GLU HG2 . 16235 1 43 . 1 1 8 8 THR H H 1 8.276 . . . . . . . 8 THR HN . 16235 1 44 . 1 1 8 8 THR HA H 1 4.490 . . . . . . . 8 THR HA . 16235 1 45 . 1 1 8 8 THR HB H 1 4.196 . . . . . . . 8 THR HB . 16235 1 46 . 1 1 8 8 THR HG21 H 1 1.168 . . . . . . . 8 THR QG2 . 16235 1 47 . 1 1 8 8 THR HG22 H 1 1.168 . . . . . . . 8 THR QG2 . 16235 1 48 . 1 1 8 8 THR HG23 H 1 1.168 . . . . . . . 8 THR QG2 . 16235 1 49 . 1 1 9 9 CYS H H 1 8.166 . . . . . . . 9 CYS HN . 16235 1 50 . 1 1 9 9 CYS HA H 1 4.761 . . . . . . . 9 CYS HA . 16235 1 51 . 1 1 9 9 CYS HB2 H 1 3.079 . . . . . . . 9 CYS HB1 . 16235 1 52 . 1 1 9 9 CYS HB3 H 1 3.030 . . . . . . . 9 CYS HB2 . 16235 1 53 . 1 1 10 10 VAL H H 1 8.397 . . . . . . . 10 VAL HN . 16235 1 54 . 1 1 10 10 VAL HA H 1 3.946 . . . . . . . 10 VAL HA . 16235 1 55 . 1 1 10 10 VAL HB H 1 1.978 . . . . . . . 10 VAL HB . 16235 1 56 . 1 1 10 10 VAL HG11 H 1 0.926 . . . . . . . 10 VAL QQG . 16235 1 57 . 1 1 10 10 VAL HG12 H 1 0.926 . . . . . . . 10 VAL QQG . 16235 1 58 . 1 1 10 10 VAL HG13 H 1 0.926 . . . . . . . 10 VAL QQG . 16235 1 59 . 1 1 10 10 VAL HG21 H 1 0.926 . . . . . . . 10 VAL QQG . 16235 1 60 . 1 1 10 10 VAL HG22 H 1 0.926 . . . . . . . 10 VAL QQG . 16235 1 61 . 1 1 10 10 VAL HG23 H 1 0.926 . . . . . . . 10 VAL QQG . 16235 1 62 . 1 1 11 11 GLY H H 1 8.839 . . . . . . . 11 GLY HN . 16235 1 63 . 1 1 11 11 GLY HA2 H 1 4.097 . . . . . . . 11 GLY HA1 . 16235 1 64 . 1 1 11 11 GLY HA3 H 1 3.835 . . . . . . . 11 GLY HA2 . 16235 1 65 . 1 1 12 12 GLY H H 1 8.304 . . . . . . . 12 GLY HN . 16235 1 66 . 1 1 12 12 GLY HA2 H 1 4.321 . . . . . . . 12 GLY HA1 . 16235 1 67 . 1 1 12 12 GLY HA3 H 1 3.970 . . . . . . . 12 GLY HA2 . 16235 1 68 . 1 1 13 13 THR H H 1 7.758 . . . . . . . 13 THR HN . 16235 1 69 . 1 1 13 13 THR HA H 1 4.721 . . . . . . . 13 THR HA . 16235 1 70 . 1 1 13 13 THR HB H 1 4.091 . . . . . . . 13 THR HB . 16235 1 71 . 1 1 13 13 THR HG21 H 1 1.107 . . . . . . . 13 THR QG2 . 16235 1 72 . 1 1 13 13 THR HG22 H 1 1.107 . . . . . . . 13 THR QG2 . 16235 1 73 . 1 1 13 13 THR HG23 H 1 1.107 . . . . . . . 13 THR QG2 . 16235 1 74 . 1 1 14 14 CYS H H 1 8.579 . . . . . . . 14 CYS HN . 16235 1 75 . 1 1 14 14 CYS HA H 1 4.710 . . . . . . . 14 CYS HA . 16235 1 76 . 1 1 14 14 CYS HB2 H 1 3.190 . . . . . . . 14 CYS HB1 . 16235 1 77 . 1 1 14 14 CYS HB3 H 1 2.732 . . . . . . . 14 CYS HB2 . 16235 1 78 . 1 1 15 15 ASN H H 1 9.548 . . . . . . . 15 ASN HN . 16235 1 79 . 1 1 15 15 ASN HA H 1 4.640 . . . . . . . 15 ASN HA . 16235 1 80 . 1 1 15 15 ASN HB2 H 1 2.739 . . . . . . . 15 ASN QB . 16235 1 81 . 1 1 15 15 ASN HB3 H 1 2.739 . . . . . . . 15 ASN QB . 16235 1 82 . 1 1 15 15 ASN HD21 H 1 7.574 . . . . . . . 15 ASN HD21 . 16235 1 83 . 1 1 15 15 ASN HD22 H 1 6.795 . . . . . . . 15 ASN HD22 . 16235 1 84 . 1 1 16 16 THR H H 1 8.439 . . . . . . . 16 THR HN . 16235 1 85 . 1 1 16 16 THR HA H 1 4.436 . . . . . . . 16 THR HA . 16235 1 86 . 1 1 16 16 THR HB H 1 4.065 . . . . . . . 16 THR HB . 16235 1 87 . 1 1 16 16 THR HG21 H 1 1.211 . . . . . . . 16 THR QG2 . 16235 1 88 . 1 1 16 16 THR HG22 H 1 1.211 . . . . . . . 16 THR QG2 . 16235 1 89 . 1 1 16 16 THR HG23 H 1 1.211 . . . . . . . 16 THR QG2 . 16235 1 90 . 1 1 17 17 PRO HA H 1 4.255 . . . . . . . 17 PRO HA . 16235 1 91 . 1 1 17 17 PRO HB2 H 1 2.277 . . . . . . . 17 PRO HB1 . 16235 1 92 . 1 1 17 17 PRO HB3 H 1 2.082 . . . . . . . 17 PRO HB2 . 16235 1 93 . 1 1 17 17 PRO HD2 H 1 4.094 . . . . . . . 17 PRO HD1 . 16235 1 94 . 1 1 17 17 PRO HD3 H 1 3.650 . . . . . . . 17 PRO HD2 . 16235 1 95 . 1 1 17 17 PRO HG2 H 1 1.946 . . . . . . . 17 PRO HG1 . 16235 1 96 . 1 1 17 17 PRO HG3 H 1 1.838 . . . . . . . 17 PRO HG2 . 16235 1 97 . 1 1 18 18 GLY H H 1 8.677 . . . . . . . 18 GLY HN . 16235 1 98 . 1 1 18 18 GLY HA2 H 1 4.206 . . . . . . . 18 GLY HA1 . 16235 1 99 . 1 1 18 18 GLY HA3 H 1 3.662 . . . . . . . 18 GLY HA2 . 16235 1 100 . 1 1 19 19 CYS H H 1 7.625 . . . . . . . 19 CYS HN . 16235 1 101 . 1 1 19 19 CYS HA H 1 5.274 . . . . . . . 19 CYS HA . 16235 1 102 . 1 1 19 19 CYS HB2 H 1 3.129 . . . . . . . 19 CYS HB1 . 16235 1 103 . 1 1 19 19 CYS HB3 H 1 2.662 . . . . . . . 19 CYS HB2 . 16235 1 104 . 1 1 20 20 THR H H 1 9.486 . . . . . . . 20 THR HN . 16235 1 105 . 1 1 20 20 THR HA H 1 4.500 . . . . . . . 20 THR HA . 16235 1 106 . 1 1 20 20 THR HB H 1 3.938 . . . . . . . 20 THR HB . 16235 1 107 . 1 1 20 20 THR HG21 H 1 1.050 . . . . . . . 20 THR QG2 . 16235 1 108 . 1 1 20 20 THR HG22 H 1 1.050 . . . . . . . 20 THR QG2 . 16235 1 109 . 1 1 20 20 THR HG23 H 1 1.050 . . . . . . . 20 THR QG2 . 16235 1 110 . 1 1 21 21 CYS H H 1 8.867 . . . . . . . 21 CYS HN . 16235 1 111 . 1 1 21 21 CYS HA H 1 4.509 . . . . . . . 21 CYS HA . 16235 1 112 . 1 1 21 21 CYS HB2 H 1 3.078 . . . . . . . 21 CYS HB1 . 16235 1 113 . 1 1 21 21 CYS HB3 H 1 2.811 . . . . . . . 21 CYS HB2 . 16235 1 114 . 1 1 22 22 SER H H 1 8.963 . . . . . . . 22 SER HN . 16235 1 115 . 1 1 22 22 SER HA H 1 4.698 . . . . . . . 22 SER HA . 16235 1 116 . 1 1 22 22 SER HB2 H 1 3.790 . . . . . . . 22 SER QB . 16235 1 117 . 1 1 22 22 SER HB3 H 1 3.790 . . . . . . . 22 SER QB . 16235 1 118 . 1 1 23 23 TRP H H 1 8.136 . . . . . . . 23 TRP HN . 16235 1 119 . 1 1 23 23 TRP HA H 1 4.069 . . . . . . . 23 TRP HA . 16235 1 120 . 1 1 23 23 TRP HB2 H 1 3.233 . . . . . . . 23 TRP QB . 16235 1 121 . 1 1 23 23 TRP HB3 H 1 3.233 . . . . . . . 23 TRP QB . 16235 1 122 . 1 1 23 23 TRP HD1 H 1 7.224 . . . . . . . 23 TRP HD1 . 16235 1 123 . 1 1 23 23 TRP HE1 H 1 10.288 . . . . . . . 23 TRP HE1 . 16235 1 124 . 1 1 23 23 TRP HE3 H 1 7.414 . . . . . . . 23 TRP HE3 . 16235 1 125 . 1 1 23 23 TRP HH2 H 1 7.206 . . . . . . . 23 TRP HH2 . 16235 1 126 . 1 1 23 23 TRP HZ2 H 1 7.491 . . . . . . . 23 TRP HZ2 . 16235 1 127 . 1 1 23 23 TRP HZ3 H 1 7.110 . . . . . . . 23 TRP HZ3 . 16235 1 128 . 1 1 24 24 PRO HA H 1 3.345 . . . . . . . 24 PRO HA . 16235 1 129 . 1 1 24 24 PRO HB2 H 1 -0.092 . . . . . . . 24 PRO HB1 . 16235 1 130 . 1 1 24 24 PRO HB3 H 1 1.673 . . . . . . . 24 PRO HB2 . 16235 1 131 . 1 1 24 24 PRO HD2 H 1 3.237 . . . . . . . 24 PRO HD1 . 16235 1 132 . 1 1 24 24 PRO HD3 H 1 3.184 . . . . . . . 24 PRO HD2 . 16235 1 133 . 1 1 24 24 PRO HG2 H 1 1.398 . . . . . . . 24 PRO HG1 . 16235 1 134 . 1 1 24 24 PRO HG3 H 1 1.305 . . . . . . . 24 PRO HG2 . 16235 1 135 . 1 1 25 25 VAL H H 1 8.169 . . . . . . . 25 VAL HN . 16235 1 136 . 1 1 25 25 VAL HA H 1 4.397 . . . . . . . 25 VAL HA . 16235 1 137 . 1 1 25 25 VAL HB H 1 1.934 . . . . . . . 25 VAL HB . 16235 1 138 . 1 1 25 25 VAL HG11 H 1 0.756 . . . . . . . 25 VAL QQG . 16235 1 139 . 1 1 25 25 VAL HG12 H 1 0.756 . . . . . . . 25 VAL QQG . 16235 1 140 . 1 1 25 25 VAL HG13 H 1 0.756 . . . . . . . 25 VAL QQG . 16235 1 141 . 1 1 25 25 VAL HG21 H 1 0.756 . . . . . . . 25 VAL QQG . 16235 1 142 . 1 1 25 25 VAL HG22 H 1 0.756 . . . . . . . 25 VAL QQG . 16235 1 143 . 1 1 25 25 VAL HG23 H 1 0.756 . . . . . . . 25 VAL QQG . 16235 1 144 . 1 1 26 26 CYS H H 1 8.291 . . . . . . . 26 CYS HN . 16235 1 145 . 1 1 26 26 CYS HA H 1 5.064 . . . . . . . 26 CYS HA . 16235 1 146 . 1 1 26 26 CYS HB2 H 1 3.295 . . . . . . . 26 CYS HB1 . 16235 1 147 . 1 1 26 26 CYS HB3 H 1 2.642 . . . . . . . 26 CYS HB2 . 16235 1 148 . 1 1 27 27 THR H H 1 9.668 . . . . . . . 27 THR HN . 16235 1 149 . 1 1 27 27 THR HA H 1 4.731 . . . . . . . 27 THR HA . 16235 1 150 . 1 1 27 27 THR HB H 1 4.106 . . . . . . . 27 THR HB . 16235 1 151 . 1 1 27 27 THR HG21 H 1 1.110 . . . . . . . 27 THR QG2 . 16235 1 152 . 1 1 27 27 THR HG22 H 1 1.110 . . . . . . . 27 THR QG2 . 16235 1 153 . 1 1 27 27 THR HG23 H 1 1.110 . . . . . . . 27 THR QG2 . 16235 1 154 . 1 1 28 28 ARG H H 1 8.416 . . . . . . . 28 ARG HN . 16235 1 155 . 1 1 28 28 ARG HA H 1 4.661 . . . . . . . 28 ARG HA . 16235 1 156 . 1 1 28 28 ARG HB2 H 1 1.841 . . . . . . . 28 ARG QB . 16235 1 157 . 1 1 28 28 ARG HB3 H 1 1.841 . . . . . . . 28 ARG QB . 16235 1 158 . 1 1 28 28 ARG HD2 H 1 3.173 . . . . . . . 28 ARG QD . 16235 1 159 . 1 1 28 28 ARG HD3 H 1 3.173 . . . . . . . 28 ARG QD . 16235 1 160 . 1 1 28 28 ARG HE H 1 7.162 . . . . . . . 28 ARG HE . 16235 1 161 . 1 1 28 28 ARG HG2 H 1 1.656 . . . . . . . 28 ARG QG . 16235 1 162 . 1 1 28 28 ARG HG3 H 1 1.656 . . . . . . . 28 ARG QG . 16235 1 163 . 1 1 29 29 ASN H H 1 8.164 . . . . . . . 29 ASN HN . 16235 1 164 . 1 1 29 29 ASN HA H 1 4.396 . . . . . . . 29 ASN HA . 16235 1 165 . 1 1 29 29 ASN HB2 H 1 2.638 . . . . . . . 29 ASN HB1 . 16235 1 166 . 1 1 29 29 ASN HB3 H 1 2.564 . . . . . . . 29 ASN HB2 . 16235 1 stop_ save_