data_36383 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 36383 _Entry.Title ; NERP-2 in a HFIP solution ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2020-09-13 _Entry.Accession_date 2021-01-29 _Entry.Last_release_date 2021-01-29 _Entry.Original_release_date 2021-01-29 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.2.0.16 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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 O. Park O. . . . 36383 2 C. Cheong C. . . . 36383 3 Y. Jeon Y. . . . 36383 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Energy homeostasis' . 36383 NEUROPEPTIDE . 36383 VGF . 36383 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 36383 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 111 36383 '15N chemical shifts' 47 36383 '1H chemical shifts' 199 36383 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 . . 2025-10-24 . original BMRB . 36383 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 36384 'NERP-2 in a DPC solution' 36383 PDB 7D13 'BMRB Entry Tracking System' 36383 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 36383 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID . _Citation.DOI 10.1002/pep2.24206 _Citation.Full_citation . _Citation.Title ; Structure of neuroendocrine regulatory peptide-2 in membrane-mimicking environments. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Peptide Science' _Citation.Journal_name_full 'Peptide Science' _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN 1344-7661 _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 2020 _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 One-Sung Park O. . . . 36383 1 2 'Jeong Kyu' Bang J. K. . . 36383 1 3 Kyoung-Seok Ryu K. . . . 36383 1 4 Eunha Hwang E. . . . 36383 1 5 'Kwan Soo' Hong K. S. . . 36383 1 6 Youngjoo Byun Y. . . . 36383 1 7 Chaejoon Cheong C. . . . 36383 1 8 'Young Ho' Jeon Y. H. . . 36383 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 36383 _Assembly.ID 1 _Assembly.Name 'Neurosecretory protein VGF' _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 'not present' _Assembly.Molecular_mass 4173.605 _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 entity_1 1 $entity_1 A A yes . . . . . . 36383 1 stop_ loop_ _Chem_comp_assembly.Assembly_chem_comp_ID _Chem_comp_assembly.Entity_assembly_ID _Chem_comp_assembly.Entity_ID _Chem_comp_assembly.Comp_index_ID _Chem_comp_assembly.Comp_ID _Chem_comp_assembly.Seq_ID _Chem_comp_assembly.Auth_entity_assembly_ID _Chem_comp_assembly.Auth_asym_ID _Chem_comp_assembly.Auth_seq_ID _Chem_comp_assembly.Auth_comp_ID _Chem_comp_assembly.Auth_variant_ID _Chem_comp_assembly.Sequence_linking _Chem_comp_assembly.Cis_residue _Chem_comp_assembly.NEF_index _Chem_comp_assembly.Entry_ID _Chem_comp_assembly.Assembly_ID . 1 1 1 SER 1 . A 309 SER . start . . 36383 1 . 1 1 10 ALA 10 . A 318 ALA . middle . . 36383 1 . 1 1 11 ALA 11 . A 319 ALA . middle . . 36383 1 . 1 1 12 GLN 12 . A 320 GLN . middle . . 36383 1 . 1 1 13 GLU 13 . A 321 GLU . middle . . 36383 1 . 1 1 14 GLU 14 . A 322 GLU . middle . . 36383 1 . 1 1 15 ARG 15 . A 323 ARG . middle . . 36383 1 . 1 1 16 LEU 16 . A 324 LEU . middle . . 36383 1 . 1 1 17 ALA 17 . A 325 ALA . middle . . 36383 1 . 1 1 18 ASP 18 . A 326 ASP . middle . . 36383 1 . 1 1 19 LEU 19 . A 327 LEU . middle . . 36383 1 . 1 1 2 GLN 2 . A 310 GLN . middle . . 36383 1 . 1 1 20 ALA 20 . A 328 ALA . middle . . 36383 1 . 1 1 21 SER 21 . A 329 SER . middle . . 36383 1 . 1 1 22 ASP 22 . A 330 ASP . middle . . 36383 1 . 1 1 23 LEU 23 . A 331 LEU . middle . . 36383 1 . 1 1 24 LEU 24 . A 332 LEU . middle . . 36383 1 . 1 1 25 LEU 25 . A 333 LEU . middle . . 36383 1 . 1 1 26 GLN 26 . A 334 GLN . middle . . 36383 1 . 1 1 27 TYR 27 . A 335 TYR . middle . . 36383 1 . 1 1 28 LEU 28 . A 336 LEU . middle . . 36383 1 . 1 1 29 LEU 29 . A 337 LEU . middle . . 36383 1 . 1 1 3 ALA 3 . A 311 ALA . middle . . 36383 1 . 1 1 30 GLN 30 . A 338 GLN . middle . . 36383 1 . 1 1 31 GLY 31 . A 339 GLY . middle no . 36383 1 . 1 1 32 GLY 32 . A 340 GLY . middle no . 36383 1 . 1 1 33 ALA 33 . A 341 ALA . middle . . 36383 1 . 1 1 34 ARG 34 . A 342 ARG . middle . . 36383 1 . 1 1 35 GLN 35 . A 343 GLN . middle . . 36383 1 . 1 1 36 ARG 36 . A 344 ARG . middle . . 36383 1 . 1 1 37 GLY 37 . A 345 GLY . middle no . 36383 1 . 1 1 38 LEU 38 . A 346 LEU . middle . . 36383 1 . 1 1 39 GLY 39 . A 347 GLY . end no . 36383 1 . 1 1 4 GLU 4 . A 312 GLU . middle . . 36383 1 . 1 1 5 ALA 5 . A 313 ALA . middle . . 36383 1 . 1 1 6 THR 6 . A 314 THR . middle . . 36383 1 . 1 1 7 ARG 7 . A 315 ARG . middle . . 36383 1 . 1 1 8 GLN 8 . A 316 GLN . middle . . 36383 1 . 1 1 9 ALA 9 . A 317 ALA . middle . . 36383 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 36383 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Neurosecretory protein VGF' _Entity.Type polymer _Entity.Polymer_common_type protein _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 ; SQAEATRQAAAQEERLADLA SDLLLQYLLQGGARQRGLG ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 39 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 4173.605 _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 1 309 SER . 36383 1 2 310 GLN . 36383 1 3 311 ALA . 36383 1 4 312 GLU . 36383 1 5 313 ALA . 36383 1 6 314 THR . 36383 1 7 315 ARG . 36383 1 8 316 GLN . 36383 1 9 317 ALA . 36383 1 10 318 ALA . 36383 1 11 319 ALA . 36383 1 12 320 GLN . 36383 1 13 321 GLU . 36383 1 14 322 GLU . 36383 1 15 323 ARG . 36383 1 16 324 LEU . 36383 1 17 325 ALA . 36383 1 18 326 ASP . 36383 1 19 327 LEU . 36383 1 20 328 ALA . 36383 1 21 329 SER . 36383 1 22 330 ASP . 36383 1 23 331 LEU . 36383 1 24 332 LEU . 36383 1 25 333 LEU . 36383 1 26 334 GLN . 36383 1 27 335 TYR . 36383 1 28 336 LEU . 36383 1 29 337 LEU . 36383 1 30 338 GLN . 36383 1 31 339 GLY . 36383 1 32 340 GLY . 36383 1 33 341 ALA . 36383 1 34 342 ARG . 36383 1 35 343 GLN . 36383 1 36 344 ARG . 36383 1 37 345 GLY . 36383 1 38 346 LEU . 36383 1 39 347 GLY . 36383 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 . SER 1 1 36383 1 . GLN 2 2 36383 1 . ALA 3 3 36383 1 . GLU 4 4 36383 1 . ALA 5 5 36383 1 . THR 6 6 36383 1 . ARG 7 7 36383 1 . GLN 8 8 36383 1 . ALA 9 9 36383 1 . ALA 10 10 36383 1 . ALA 11 11 36383 1 . GLN 12 12 36383 1 . GLU 13 13 36383 1 . GLU 14 14 36383 1 . ARG 15 15 36383 1 . LEU 16 16 36383 1 . ALA 17 17 36383 1 . ASP 18 18 36383 1 . LEU 19 19 36383 1 . ALA 20 20 36383 1 . SER 21 21 36383 1 . ASP 22 22 36383 1 . LEU 23 23 36383 1 . LEU 24 24 36383 1 . LEU 25 25 36383 1 . GLN 26 26 36383 1 . TYR 27 27 36383 1 . LEU 28 28 36383 1 . LEU 29 29 36383 1 . GLN 30 30 36383 1 . GLY 31 31 36383 1 . GLY 32 32 36383 1 . ALA 33 33 36383 1 . ARG 34 34 36383 1 . GLN 35 35 36383 1 . ARG 36 36 36383 1 . GLY 37 37 36383 1 . LEU 38 38 36383 1 . GLY 39 39 36383 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 36383 _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 $entity_1 . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . VGF . 36383 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 36383 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . 562 Escherichia coli . . . . . . . . . . 36383 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_13C_sample _Sample.Sf_category sample _Sample.Sf_framecode 15N_13C_sample _Sample.Entry_ID 36383 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1 mM [U-13C; U-15N] NERP-2, 90% H2O/10% D2O' _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 'Neurosecretory protein VGF' '[U-13C; U-15N]' 1 $assembly 1 $entity_1 . protein . . . mM . . . . 36383 1 2 H2O 'natural abundance' . . . . . solvent 90 . . % . . . . 36383 1 3 D2O [U-2H] . . . . . solvent 10 . . % . . . . 36383 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 36383 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _Sample_condition_list.Details conditions_1 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' 25 . mM 36383 1 pH 6.0 . pH 36383 1 pressure 1 . atm 36383 1 temperature 298.15 . K 36383 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 36383 _Software.ID 1 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert P.' . . 36383 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 36383 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 36383 _Software.ID 2 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 36383 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'structure calculation' . 36383 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 36383 _Software.ID 3 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36383 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 36383 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 36383 _Software.ID 4 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 36383 4 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 36383 4 stop_ save_ save_software_5 _Software.Sf_category software _Software.Sf_framecode software_5 _Software.Entry_ID 36383 _Software.ID 5 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 36383 5 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 36383 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 36383 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III HD' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list_1 _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list_1 _NMR_spectrometer_list.Entry_ID 36383 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer_1 Bruker 'AVANCE III HD' . 800 . . . 36383 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 36383 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . . . 1 $15N_13C_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36383 1 2 '2D 1H-13C HSQC' . . . . . . . . . . . . . 1 $15N_13C_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36383 1 3 '3D HNCACB' . . . . . . . . . . . . . 1 $15N_13C_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36383 1 4 '3D CBCA(CO)NH' . . . . . . . . . . . . . 1 $15N_13C_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36383 1 5 '3D 1H-15N TOCSY' . . . . . . . . . . . . . 1 $15N_13C_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36383 1 6 '3D HCCH-TOCSY' . . . . . . . . . . . . . 1 $15N_13C_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36383 1 7 '3D 1H-15N NOESY' . . . . . . . . . . . . . 1 $15N_13C_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36383 1 8 '3D 1H-13C NOESY' . . . . . . . . . . . . . 1 $15N_13C_sample isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 36383 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 36383 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 internal direct 0.251449530 . . . . . 36383 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 internal direct 1.0 . . . . . 36383 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 internal indirect 0.101329118 . . . . . 36383 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 36383 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 $15N_13C_sample isotropic 36383 1 2 '2D 1H-13C HSQC' 1 $15N_13C_sample isotropic 36383 1 3 '3D HNCACB' 1 $15N_13C_sample isotropic 36383 1 4 '3D CBCA(CO)NH' 1 $15N_13C_sample isotropic 36383 1 5 '3D 1H-15N TOCSY' 1 $15N_13C_sample isotropic 36383 1 6 '3D HCCH-TOCSY' 1 $15N_13C_sample isotropic 36383 1 7 '3D 1H-15N NOESY' 1 $15N_13C_sample isotropic 36383 1 8 '3D 1H-13C NOESY' 1 $15N_13C_sample isotropic 36383 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 2 2 GLN HE21 H 1 7.136 0.004 . 1 . . . . A 310 GLN HE21 . 36383 1 2 . 1 . 1 2 2 GLN HE22 H 1 6.573 0.001 . 1 . . . . A 310 GLN HE22 . 36383 1 3 . 1 . 1 2 2 GLN CA C 13 60.186 0 . 1 . . . . A 310 GLN CA . 36383 1 4 . 1 . 1 2 2 GLN CB C 13 29.38 0 . 1 . . . . A 310 GLN CB . 36383 1 5 . 1 . 1 2 2 GLN NE2 N 15 108.816 0.062 . 1 . . . . A 310 GLN NE2 . 36383 1 6 . 1 . 1 3 3 ALA H H 1 8.369 0.002 . 1 . . . . A 311 ALA H . 36383 1 7 . 1 . 1 3 3 ALA HA H 1 4.155 0.001 . 1 . . . . A 311 ALA HA . 36383 1 8 . 1 . 1 3 3 ALA HB1 H 1 1.467 0 . 1 . . . . A 311 ALA HB1 . 36383 1 9 . 1 . 1 3 3 ALA HB2 H 1 1.467 0 . 1 . . . . A 311 ALA HB2 . 36383 1 10 . 1 . 1 3 3 ALA HB3 H 1 1.467 0 . 1 . . . . A 311 ALA HB3 . 36383 1 11 . 1 . 1 3 3 ALA CA C 13 56.626 0.032 . 1 . . . . A 311 ALA CA . 36383 1 12 . 1 . 1 3 3 ALA CB C 13 18.966 0.042 . 1 . . . . A 311 ALA CB . 36383 1 13 . 1 . 1 3 3 ALA N N 15 123.013 0.046 . 1 . . . . A 311 ALA N . 36383 1 14 . 1 . 1 4 4 GLU H H 1 7.941 0.004 . 1 . . . . A 312 GLU H . 36383 1 15 . 1 . 1 4 4 GLU HA H 1 4.091 0.001 . 1 . . . . A 312 GLU HA . 36383 1 16 . 1 . 1 4 4 GLU HB2 H 1 2.178 0.001 . 1 . . . . A 312 GLU HB2 . 36383 1 17 . 1 . 1 4 4 GLU HG2 H 1 2.462 0.001 . 2 . . . . A 312 GLU HG2 . 36383 1 18 . 1 . 1 4 4 GLU HG3 H 1 2.354 0.003 . 2 . . . . A 312 GLU HG3 . 36383 1 19 . 1 . 1 4 4 GLU CA C 13 60.786 0.04 . 1 . . . . A 312 GLU CA . 36383 1 20 . 1 . 1 4 4 GLU CB C 13 30.442 0.036 . 1 . . . . A 312 GLU CB . 36383 1 21 . 1 . 1 4 4 GLU CG C 13 37.609 0.046 . 1 . . . . A 312 GLU CG . 36383 1 22 . 1 . 1 4 4 GLU N N 15 117.393 0.009 . 1 . . . . A 312 GLU N . 36383 1 23 . 1 . 1 5 5 ALA H H 1 8.106 0.002 . 1 . . . . A 313 ALA H . 36383 1 24 . 1 . 1 5 5 ALA HA H 1 4.178 0.001 . 1 . . . . A 313 ALA HA . 36383 1 25 . 1 . 1 5 5 ALA HB1 H 1 1.561 0.004 . 1 . . . . A 313 ALA HB1 . 36383 1 26 . 1 . 1 5 5 ALA HB2 H 1 1.561 0.004 . 1 . . . . A 313 ALA HB2 . 36383 1 27 . 1 . 1 5 5 ALA HB3 H 1 1.561 0.004 . 1 . . . . A 313 ALA HB3 . 36383 1 28 . 1 . 1 5 5 ALA CA C 13 56.495 0.112 . 1 . . . . A 313 ALA CA . 36383 1 29 . 1 . 1 5 5 ALA CB C 13 18.885 0.022 . 1 . . . . A 313 ALA CB . 36383 1 30 . 1 . 1 5 5 ALA N N 15 121.476 0.015 . 1 . . . . A 313 ALA N . 36383 1 31 . 1 . 1 6 6 THR H H 1 8.072 0.002 . 1 . . . . A 314 THR H . 36383 1 32 . 1 . 1 6 6 THR HA H 1 4.029 0.002 . 1 . . . . A 314 THR HA . 36383 1 33 . 1 . 1 6 6 THR HB H 1 4.359 0.008 . 1 . . . . A 314 THR HB . 36383 1 34 . 1 . 1 6 6 THR HG21 H 1 1.336 0.005 . 1 . . . . A 314 THR HG21 . 36383 1 35 . 1 . 1 6 6 THR HG22 H 1 1.336 0.005 . 1 . . . . A 314 THR HG22 . 36383 1 36 . 1 . 1 6 6 THR HG23 H 1 1.336 0.005 . 1 . . . . A 314 THR HG23 . 36383 1 37 . 1 . 1 6 6 THR CA C 13 67.505 0.066 . 1 . . . . A 314 THR CA . 36383 1 38 . 1 . 1 6 6 THR CB C 13 70.507 0.036 . 1 . . . . A 314 THR CB . 36383 1 39 . 1 . 1 6 6 THR CG2 C 13 21.792 0.038 . 1 . . . . A 314 THR CG2 . 36383 1 40 . 1 . 1 6 6 THR N N 15 112.189 0.027 . 1 . . . . A 314 THR N . 36383 1 41 . 1 . 1 7 7 ARG H H 1 7.881 0.002 . 1 . . . . A 315 ARG H . 36383 1 42 . 1 . 1 7 7 ARG HA H 1 4.12 0.005 . 1 . . . . A 315 ARG HA . 36383 1 43 . 1 . 1 7 7 ARG HB2 H 1 2.038 0.005 . 1 . . . . A 315 ARG HB2 . 36383 1 44 . 1 . 1 7 7 ARG HG2 H 1 1.832 0.003 . 1 . . . . A 315 ARG HG2 . 36383 1 45 . 1 . 1 7 7 ARG HD2 H 1 3.272 0 . 1 . . . . A 315 ARG HD2 . 36383 1 46 . 1 . 1 7 7 ARG HE H 1 7.225 0.002 . 1 . . . . A 315 ARG HE . 36383 1 47 . 1 . 1 7 7 ARG CA C 13 60.56 0.06 . 1 . . . . A 315 ARG CA . 36383 1 48 . 1 . 1 7 7 ARG CB C 13 31.005 0.109 . 1 . . . . A 315 ARG CB . 36383 1 49 . 1 . 1 7 7 ARG CG C 13 28.343 0.088 . 1 . . . . A 315 ARG CG . 36383 1 50 . 1 . 1 7 7 ARG CD C 13 44.288 0.019 . 1 . . . . A 315 ARG CD . 36383 1 51 . 1 . 1 7 7 ARG N N 15 120.914 0.046 . 1 . . . . A 315 ARG N . 36383 1 52 . 1 . 1 7 7 ARG NE N 15 83.332 0 . 1 . . . . A 315 ARG NE . 36383 1 53 . 1 . 1 8 8 GLN H H 1 8.137 0.003 . 1 . . . . A 316 GLN H . 36383 1 54 . 1 . 1 8 8 GLN HA H 1 4.121 0.003 . 1 . . . . A 316 GLN HA . 36383 1 55 . 1 . 1 8 8 GLN HB2 H 1 2.245 0 . 1 . . . . A 316 GLN HB2 . 36383 1 56 . 1 . 1 8 8 GLN HG2 H 1 2.566 0.001 . 2 . . . . A 316 GLN HG2 . 36383 1 57 . 1 . 1 8 8 GLN HG3 H 1 2.484 0.001 . 2 . . . . A 316 GLN HG3 . 36383 1 58 . 1 . 1 8 8 GLN HE21 H 1 7.176 0.002 . 1 . . . . A 316 GLN HE21 . 36383 1 59 . 1 . 1 8 8 GLN HE22 H 1 6.395 0.002 . 1 . . . . A 316 GLN HE22 . 36383 1 60 . 1 . 1 8 8 GLN CA C 13 60.247 0.089 . 1 . . . . A 316 GLN CA . 36383 1 61 . 1 . 1 8 8 GLN CB C 13 29.39 0.087 . 1 . . . . A 316 GLN CB . 36383 1 62 . 1 . 1 8 8 GLN CG C 13 35.023 0.051 . 1 . . . . A 316 GLN CG . 36383 1 63 . 1 . 1 8 8 GLN N N 15 117.649 0.012 . 1 . . . . A 316 GLN N . 36383 1 64 . 1 . 1 8 8 GLN NE2 N 15 108.214 0.068 . 1 . . . . A 316 GLN NE2 . 36383 1 65 . 1 . 1 9 9 ALA H H 1 8.217 0.002 . 1 . . . . A 317 ALA H . 36383 1 66 . 1 . 1 9 9 ALA HA H 1 4.187 0.002 . 1 . . . . A 317 ALA HA . 36383 1 67 . 1 . 1 9 9 ALA HB1 H 1 1.605 0.001 . 1 . . . . A 317 ALA HB1 . 36383 1 68 . 1 . 1 9 9 ALA HB2 H 1 1.605 0.001 . 1 . . . . A 317 ALA HB2 . 36383 1 69 . 1 . 1 9 9 ALA HB3 H 1 1.605 0.001 . 1 . . . . A 317 ALA HB3 . 36383 1 70 . 1 . 1 9 9 ALA CA C 13 56.609 0.02 . 1 . . . . A 317 ALA CA . 36383 1 71 . 1 . 1 9 9 ALA CB C 13 18.614 0.007 . 1 . . . . A 317 ALA CB . 36383 1 72 . 1 . 1 9 9 ALA N N 15 123.123 0.034 . 1 . . . . A 317 ALA N . 36383 1 73 . 1 . 1 10 10 ALA H H 1 8.42 0.002 . 1 . . . . A 318 ALA H . 36383 1 74 . 1 . 1 10 10 ALA HA H 1 4.185 0 . 1 . . . . A 318 ALA HA . 36383 1 75 . 1 . 1 10 10 ALA HB1 H 1 1.562 0 . 1 . . . . A 318 ALA HB1 . 36383 1 76 . 1 . 1 10 10 ALA HB2 H 1 1.562 0 . 1 . . . . A 318 ALA HB2 . 36383 1 77 . 1 . 1 10 10 ALA HB3 H 1 1.562 0 . 1 . . . . A 318 ALA HB3 . 36383 1 78 . 1 . 1 10 10 ALA CA C 13 56.356 0.037 . 1 . . . . A 318 ALA CA . 36383 1 79 . 1 . 1 10 10 ALA CB C 13 18.746 0.022 . 1 . . . . A 318 ALA CB . 36383 1 80 . 1 . 1 10 10 ALA N N 15 120.907 0.04 . 1 . . . . A 318 ALA N . 36383 1 81 . 1 . 1 11 11 ALA H H 1 8.174 0.002 . 1 . . . . A 319 ALA H . 36383 1 82 . 1 . 1 11 11 ALA HA H 1 4.258 0.001 . 1 . . . . A 319 ALA HA . 36383 1 83 . 1 . 1 11 11 ALA HB1 H 1 1.596 0.003 . 1 . . . . A 319 ALA HB1 . 36383 1 84 . 1 . 1 11 11 ALA HB2 H 1 1.596 0.003 . 1 . . . . A 319 ALA HB2 . 36383 1 85 . 1 . 1 11 11 ALA HB3 H 1 1.596 0.003 . 1 . . . . A 319 ALA HB3 . 36383 1 86 . 1 . 1 11 11 ALA CA C 13 56.08 0.109 . 1 . . . . A 319 ALA CA . 36383 1 87 . 1 . 1 11 11 ALA CB C 13 18.895 0.067 . 1 . . . . A 319 ALA CB . 36383 1 88 . 1 . 1 11 11 ALA N N 15 120.23 0.064 . 1 . . . . A 319 ALA N . 36383 1 89 . 1 . 1 12 12 GLN H H 1 8.088 0.002 . 1 . . . . A 320 GLN H . 36383 1 90 . 1 . 1 12 12 GLN HA H 1 4.157 0.002 . 1 . . . . A 320 GLN HA . 36383 1 91 . 1 . 1 12 12 GLN HB2 H 1 2.298 0.001 . 1 . . . . A 320 GLN HB2 . 36383 1 92 . 1 . 1 12 12 GLN HG2 H 1 2.483 0.001 . 2 . . . . A 320 GLN HG2 . 36383 1 93 . 1 . 1 12 12 GLN HG3 H 1 2.566 0.001 . 2 . . . . A 320 GLN HG3 . 36383 1 94 . 1 . 1 12 12 GLN HE21 H 1 6.897 0.002 . 1 . . . . A 320 GLN HE21 . 36383 1 95 . 1 . 1 12 12 GLN HE22 H 1 6.394 0.002 . 1 . . . . A 320 GLN HE22 . 36383 1 96 . 1 . 1 12 12 GLN CA C 13 60.038 0.055 . 1 . . . . A 320 GLN CA . 36383 1 97 . 1 . 1 12 12 GLN CB C 13 29.571 0.071 . 1 . . . . A 320 GLN CB . 36383 1 98 . 1 . 1 12 12 GLN CG C 13 35.035 0.057 . 1 . . . . A 320 GLN CG . 36383 1 99 . 1 . 1 12 12 GLN N N 15 117.5 0.059 . 1 . . . . A 320 GLN N . 36383 1 100 . 1 . 1 12 12 GLN NE2 N 15 107.539 0.115 . 1 . . . . A 320 GLN NE2 . 36383 1 101 . 1 . 1 13 13 GLU H H 1 8.294 0.002 . 1 . . . . A 321 GLU H . 36383 1 102 . 1 . 1 13 13 GLU HA H 1 4.079 0.004 . 1 . . . . A 321 GLU HA . 36383 1 103 . 1 . 1 13 13 GLU HB2 H 1 2.248 0.002 . 1 . . . . A 321 GLU HB2 . 36383 1 104 . 1 . 1 13 13 GLU CA C 13 60.749 0.079 . 1 . . . . A 321 GLU CA . 36383 1 105 . 1 . 1 13 13 GLU CB C 13 30.208 0.111 . 1 . . . . A 321 GLU CB . 36383 1 106 . 1 . 1 13 13 GLU CG C 13 36.841 0.022 . 1 . . . . A 321 GLU CG . 36383 1 107 . 1 . 1 13 13 GLU N N 15 119.54 0.027 . 1 . . . . A 321 GLU N . 36383 1 108 . 1 . 1 14 14 GLU H H 1 8.19 0.001 . 1 . . . . A 322 GLU H . 36383 1 109 . 1 . 1 14 14 GLU HA H 1 4.081 0.004 . 1 . . . . A 322 GLU HA . 36383 1 110 . 1 . 1 14 14 GLU HB2 H 1 2.242 0.007 . 1 . . . . A 322 GLU HB2 . 36383 1 111 . 1 . 1 14 14 GLU CA C 13 60.662 0.059 . 1 . . . . A 322 GLU CA . 36383 1 112 . 1 . 1 14 14 GLU CB C 13 30.288 0.068 . 1 . . . . A 322 GLU CB . 36383 1 113 . 1 . 1 14 14 GLU CG C 13 36.841 0.022 . 1 . . . . A 322 GLU CG . 36383 1 114 . 1 . 1 14 14 GLU N N 15 118.257 0.029 . 1 . . . . A 322 GLU N . 36383 1 115 . 1 . 1 15 15 ARG H H 1 7.881 0.003 . 1 . . . . A 323 ARG H . 36383 1 116 . 1 . 1 15 15 ARG HA H 1 4.276 0.005 . 1 . . . . A 323 ARG HA . 36383 1 117 . 1 . 1 15 15 ARG HB2 H 1 2.065 0.002 . 1 . . . . A 323 ARG HB2 . 36383 1 118 . 1 . 1 15 15 ARG HG2 H 1 1.864 0.007 . 1 . . . . A 323 ARG HG2 . 36383 1 119 . 1 . 1 15 15 ARG HD2 H 1 3.306 0.007 . 1 . . . . A 323 ARG HD2 . 36383 1 120 . 1 . 1 15 15 ARG HE H 1 7.223 0.002 . 1 . . . . A 323 ARG HE . 36383 1 121 . 1 . 1 15 15 ARG CA C 13 59.897 0.112 . 1 . . . . A 323 ARG CA . 36383 1 122 . 1 . 1 15 15 ARG CB C 13 31.126 0.064 . 1 . . . . A 323 ARG CB . 36383 1 123 . 1 . 1 15 15 ARG CG C 13 28.142 0.039 . 1 . . . . A 323 ARG CG . 36383 1 124 . 1 . 1 15 15 ARG CD C 13 44.418 0.048 . 1 . . . . A 323 ARG CD . 36383 1 125 . 1 . 1 15 15 ARG N N 15 118.157 0.037 . 1 . . . . A 323 ARG N . 36383 1 126 . 1 . 1 15 15 ARG NE N 15 83.62 0 . 1 . . . . A 323 ARG NE . 36383 1 127 . 1 . 1 16 16 LEU H H 1 8.132 0.002 . 1 . . . . A 324 LEU H . 36383 1 128 . 1 . 1 16 16 LEU HA H 1 4.217 0.004 . 1 . . . . A 324 LEU HA . 36383 1 129 . 1 . 1 16 16 LEU HB2 H 1 1.899 0.002 . 1 . . . . A 324 LEU HB2 . 36383 1 130 . 1 . 1 16 16 LEU HD11 H 1 0.988 0.001 . 2 . . . . A 324 LEU HD11 . 36383 1 131 . 1 . 1 16 16 LEU HD12 H 1 0.988 0.001 . 2 . . . . A 324 LEU HD12 . 36383 1 132 . 1 . 1 16 16 LEU HD13 H 1 0.988 0.001 . 2 . . . . A 324 LEU HD13 . 36383 1 133 . 1 . 1 16 16 LEU HD21 H 1 0.941 0.002 . 2 . . . . A 324 LEU HD21 . 36383 1 134 . 1 . 1 16 16 LEU HD22 H 1 0.941 0.002 . 2 . . . . A 324 LEU HD22 . 36383 1 135 . 1 . 1 16 16 LEU HD23 H 1 0.941 0.002 . 2 . . . . A 324 LEU HD23 . 36383 1 136 . 1 . 1 16 16 LEU CA C 13 59.295 0.061 . 1 . . . . A 324 LEU CA . 36383 1 137 . 1 . 1 16 16 LEU CB C 13 42.921 0.117 . 1 . . . . A 324 LEU CB . 36383 1 138 . 1 . 1 16 16 LEU CG C 13 28.225 0.001 . 1 . . . . A 324 LEU CG . 36383 1 139 . 1 . 1 16 16 LEU CD1 C 13 25.03 0.009 . 2 . . . . A 324 LEU CD1 . 36383 1 140 . 1 . 1 16 16 LEU CD2 C 13 23.893 0.013 . 2 . . . . A 324 LEU CD2 . 36383 1 141 . 1 . 1 16 16 LEU N N 15 120.126 0.04 . 1 . . . . A 324 LEU N . 36383 1 142 . 1 . 1 17 17 ALA H H 1 8.178 0.003 . 1 . . . . A 325 ALA H . 36383 1 143 . 1 . 1 17 17 ALA HA H 1 4.176 0.001 . 1 . . . . A 325 ALA HA . 36383 1 144 . 1 . 1 17 17 ALA HB1 H 1 1.595 0.002 . 1 . . . . A 325 ALA HB1 . 36383 1 145 . 1 . 1 17 17 ALA HB2 H 1 1.595 0.002 . 1 . . . . A 325 ALA HB2 . 36383 1 146 . 1 . 1 17 17 ALA HB3 H 1 1.595 0.002 . 1 . . . . A 325 ALA HB3 . 36383 1 147 . 1 . 1 17 17 ALA CA C 13 56.397 0.063 . 1 . . . . A 325 ALA CA . 36383 1 148 . 1 . 1 17 17 ALA CB C 13 18.793 0.034 . 1 . . . . A 325 ALA CB . 36383 1 149 . 1 . 1 17 17 ALA N N 15 120.574 0.02 . 1 . . . . A 325 ALA N . 36383 1 150 . 1 . 1 18 18 ASP H H 1 8.085 0.001 . 1 . . . . A 326 ASP H . 36383 1 151 . 1 . 1 18 18 ASP HA H 1 4.528 0.005 . 1 . . . . A 326 ASP HA . 36383 1 152 . 1 . 1 18 18 ASP HB2 H 1 3.004 0.008 . 1 . . . . A 326 ASP HB2 . 36383 1 153 . 1 . 1 18 18 ASP CA C 13 58.038 0.052 . 1 . . . . A 326 ASP CA . 36383 1 154 . 1 . 1 18 18 ASP CB C 13 41.445 0.073 . 1 . . . . A 326 ASP CB . 36383 1 155 . 1 . 1 18 18 ASP N N 15 118.714 0.061 . 1 . . . . A 326 ASP N . 36383 1 156 . 1 . 1 19 19 LEU H H 1 8.031 0.001 . 1 . . . . A 327 LEU H . 36383 1 157 . 1 . 1 19 19 LEU HA H 1 4.261 0.004 . 1 . . . . A 327 LEU HA . 36383 1 158 . 1 . 1 19 19 LEU HB2 H 1 1.874 0.001 . 1 . . . . A 327 LEU HB2 . 36383 1 159 . 1 . 1 19 19 LEU HG H 1 0.962 0 . 1 . . . . A 327 LEU HG . 36383 1 160 . 1 . 1 19 19 LEU HD11 H 1 1.783 0.002 . 1 . . . . A 327 LEU HD11 . 36383 1 161 . 1 . 1 19 19 LEU HD12 H 1 1.783 0.002 . 1 . . . . A 327 LEU HD12 . 36383 1 162 . 1 . 1 19 19 LEU HD13 H 1 1.783 0.002 . 1 . . . . A 327 LEU HD13 . 36383 1 163 . 1 . 1 19 19 LEU CA C 13 59.363 0.084 . 1 . . . . A 327 LEU CA . 36383 1 164 . 1 . 1 19 19 LEU CB C 13 43.323 0.077 . 1 . . . . A 327 LEU CB . 36383 1 165 . 1 . 1 19 19 LEU CG C 13 28.321 0.029 . 1 . . . . A 327 LEU CG . 36383 1 166 . 1 . 1 19 19 LEU CD1 C 13 24.944 0.011 . 1 . . . . A 327 LEU CD1 . 36383 1 167 . 1 . 1 19 19 LEU N N 15 121.718 0.121 . 1 . . . . A 327 LEU N . 36383 1 168 . 1 . 1 20 20 ALA H H 1 8.652 0.002 . 1 . . . . A 328 ALA H . 36383 1 169 . 1 . 1 20 20 ALA HA H 1 4.112 0 . 1 . . . . A 328 ALA HA . 36383 1 170 . 1 . 1 20 20 ALA HB1 H 1 1.538 0.001 . 1 . . . . A 328 ALA HB1 . 36383 1 171 . 1 . 1 20 20 ALA HB2 H 1 1.538 0.001 . 1 . . . . A 328 ALA HB2 . 36383 1 172 . 1 . 1 20 20 ALA HB3 H 1 1.538 0.001 . 1 . . . . A 328 ALA HB3 . 36383 1 173 . 1 . 1 20 20 ALA CA C 13 56.503 0.022 . 1 . . . . A 328 ALA CA . 36383 1 174 . 1 . 1 20 20 ALA CB C 13 18.645 0.031 . 1 . . . . A 328 ALA CB . 36383 1 175 . 1 . 1 20 20 ALA N N 15 120.429 0.024 . 1 . . . . A 328 ALA N . 36383 1 176 . 1 . 1 21 21 SER H H 1 8.036 0.003 . 1 . . . . A 329 SER H . 36383 1 177 . 1 . 1 21 21 SER HA H 1 4.27 0.001 . 1 . . . . A 329 SER HA . 36383 1 178 . 1 . 1 21 21 SER HB2 H 1 4.097 0 . 1 . . . . A 329 SER HB2 . 36383 1 179 . 1 . 1 21 21 SER CA C 13 62.894 0.109 . 1 . . . . A 329 SER CA . 36383 1 180 . 1 . 1 21 21 SER CB C 13 64.344 0.033 . 1 . . . . A 329 SER CB . 36383 1 181 . 1 . 1 21 21 SER N N 15 111.436 0.037 . 1 . . . . A 329 SER N . 36383 1 182 . 1 . 1 22 22 ASP H H 1 7.927 0.002 . 1 . . . . A 330 ASP H . 36383 1 183 . 1 . 1 22 22 ASP HA H 1 4.623 0.003 . 1 . . . . A 330 ASP HA . 36383 1 184 . 1 . 1 22 22 ASP HB2 H 1 2.886 0.001 . 2 . . . . A 330 ASP HB2 . 36383 1 185 . 1 . 1 22 22 ASP HB3 H 1 3.011 0.002 . 2 . . . . A 330 ASP HB3 . 36383 1 186 . 1 . 1 22 22 ASP CA C 13 58.022 0.045 . 1 . . . . A 330 ASP CA . 36383 1 187 . 1 . 1 22 22 ASP CB C 13 41.531 0.046 . 1 . . . . A 330 ASP CB . 36383 1 188 . 1 . 1 22 22 ASP N N 15 122.032 0.04 . 1 . . . . A 330 ASP N . 36383 1 189 . 1 . 1 23 23 LEU H H 1 8.221 0.002 . 1 . . . . A 331 LEU H . 36383 1 190 . 1 . 1 23 23 LEU HA H 1 4.136 0.001 . 1 . . . . A 331 LEU HA . 36383 1 191 . 1 . 1 23 23 LEU HB2 H 1 1.962 0 . 1 . . . . A 331 LEU HB2 . 36383 1 192 . 1 . 1 23 23 LEU HG H 1 0.964 0.003 . 1 . . . . A 331 LEU HG . 36383 1 193 . 1 . 1 23 23 LEU HD11 H 1 0.918 0.002 . 2 . . . . A 331 LEU HD11 . 36383 1 194 . 1 . 1 23 23 LEU HD12 H 1 0.918 0.002 . 2 . . . . A 331 LEU HD12 . 36383 1 195 . 1 . 1 23 23 LEU HD13 H 1 0.918 0.002 . 2 . . . . A 331 LEU HD13 . 36383 1 196 . 1 . 1 23 23 LEU HD21 H 1 1.825 0.003 . 2 . . . . A 331 LEU HD21 . 36383 1 197 . 1 . 1 23 23 LEU HD22 H 1 1.825 0.003 . 2 . . . . A 331 LEU HD22 . 36383 1 198 . 1 . 1 23 23 LEU HD23 H 1 1.825 0.003 . 2 . . . . A 331 LEU HD23 . 36383 1 199 . 1 . 1 23 23 LEU CA C 13 59.559 0.045 . 1 . . . . A 331 LEU CA . 36383 1 200 . 1 . 1 23 23 LEU CB C 13 42.882 0.044 . 1 . . . . A 331 LEU CB . 36383 1 201 . 1 . 1 23 23 LEU CG C 13 28.208 0.044 . 1 . . . . A 331 LEU CG . 36383 1 202 . 1 . 1 23 23 LEU CD1 C 13 25.265 0.123 . 2 . . . . A 331 LEU CD1 . 36383 1 203 . 1 . 1 23 23 LEU CD2 C 13 23.727 0.042 . 2 . . . . A 331 LEU CD2 . 36383 1 204 . 1 . 1 23 23 LEU N N 15 120.625 0.051 . 1 . . . . A 331 LEU N . 36383 1 205 . 1 . 1 24 24 LEU H H 1 8.201 0.002 . 1 . . . . A 332 LEU H . 36383 1 206 . 1 . 1 24 24 LEU HA H 1 4.267 0.001 . 1 . . . . A 332 LEU HA . 36383 1 207 . 1 . 1 24 24 LEU HB2 H 1 1.899 0.003 . 1 . . . . A 332 LEU HB2 . 36383 1 208 . 1 . 1 24 24 LEU HG H 1 1.771 0.002 . 1 . . . . A 332 LEU HG . 36383 1 209 . 1 . 1 24 24 LEU CA C 13 59.47 0.053 . 1 . . . . A 332 LEU CA . 36383 1 210 . 1 . 1 24 24 LEU CB C 13 42.942 0.096 . 1 . . . . A 332 LEU CB . 36383 1 211 . 1 . 1 24 24 LEU CG C 13 28.286 0.055 . 1 . . . . A 332 LEU CG . 36383 1 212 . 1 . 1 24 24 LEU CD1 C 13 24.982 0.048 . 2 . . . . A 332 LEU CD1 . 36383 1 213 . 1 . 1 24 24 LEU CD2 C 13 23.905 0.005 . 2 . . . . A 332 LEU CD2 . 36383 1 214 . 1 . 1 24 24 LEU N N 15 119.996 0.056 . 1 . . . . A 332 LEU N . 36383 1 215 . 1 . 1 25 25 LEU H H 1 8.065 0.001 . 1 . . . . A 333 LEU H . 36383 1 216 . 1 . 1 25 25 LEU HA H 1 4.212 0 . 1 . . . . A 333 LEU HA . 36383 1 217 . 1 . 1 25 25 LEU HB2 H 1 1.9 0.002 . 1 . . . . A 333 LEU HB2 . 36383 1 218 . 1 . 1 25 25 LEU CA C 13 59.955 0.141 . 1 . . . . A 333 LEU CA . 36383 1 219 . 1 . 1 25 25 LEU CB C 13 42.875 0.124 . 1 . . . . A 333 LEU CB . 36383 1 220 . 1 . 1 25 25 LEU CG C 13 28.224 0 . 1 . . . . A 333 LEU CG . 36383 1 221 . 1 . 1 25 25 LEU CD1 C 13 23.91 0 . 1 . . . . A 333 LEU CD1 . 36383 1 222 . 1 . 1 25 25 LEU N N 15 118.646 0.007 . 1 . . . . A 333 LEU N . 36383 1 223 . 1 . 1 26 26 GLN H H 1 8.048 0.001 . 1 . . . . A 334 GLN H . 36383 1 224 . 1 . 1 26 26 GLN HA H 1 4.007 0.003 . 1 . . . . A 334 GLN HA . 36383 1 225 . 1 . 1 26 26 GLN HB2 H 1 2.321 0 . 1 . . . . A 334 GLN HB2 . 36383 1 226 . 1 . 1 26 26 GLN HG2 H 1 2.677 0.003 . 1 . . . . A 334 GLN HG2 . 36383 1 227 . 1 . 1 26 26 GLN HE21 H 1 7.256 0.003 . 1 . . . . A 334 GLN HE21 . 36383 1 228 . 1 . 1 26 26 GLN HE22 H 1 6.186 0.002 . 1 . . . . A 334 GLN HE22 . 36383 1 229 . 1 . 1 26 26 GLN CA C 13 60.984 0.028 . 1 . . . . A 334 GLN CA . 36383 1 230 . 1 . 1 26 26 GLN CB C 13 29.588 0.05 . 1 . . . . A 334 GLN CB . 36383 1 231 . 1 . 1 26 26 GLN CG C 13 35.487 0.033 . 1 . . . . A 334 GLN CG . 36383 1 232 . 1 . 1 26 26 GLN N N 15 115.356 0.012 . 1 . . . . A 334 GLN N . 36383 1 233 . 1 . 1 26 26 GLN NE2 N 15 108.91 0.074 . 1 . . . . A 334 GLN NE2 . 36383 1 234 . 1 . 1 27 27 TYR H H 1 8.325 0.002 . 1 . . . . A 335 TYR H . 36383 1 235 . 1 . 1 27 27 TYR HA H 1 4.252 0.004 . 1 . . . . A 335 TYR HA . 36383 1 236 . 1 . 1 27 27 TYR HB2 H 1 3.464 0.001 . 2 . . . . A 335 TYR HB2 . 36383 1 237 . 1 . 1 27 27 TYR HB3 H 1 3.279 0.001 . 2 . . . . A 335 TYR HB3 . 36383 1 238 . 1 . 1 27 27 TYR CA C 13 62.855 0.067 . 1 . . . . A 335 TYR CA . 36383 1 239 . 1 . 1 27 27 TYR CB C 13 39.401 0.037 . 1 . . . . A 335 TYR CB . 36383 1 240 . 1 . 1 27 27 TYR N N 15 120.405 0.035 . 1 . . . . A 335 TYR N . 36383 1 241 . 1 . 1 28 28 LEU H H 1 8.849 0.004 . 1 . . . . A 336 LEU H . 36383 1 242 . 1 . 1 28 28 LEU HA H 1 4.042 0.002 . 1 . . . . A 336 LEU HA . 36383 1 243 . 1 . 1 28 28 LEU HB2 H 1 2.171 0.005 . 1 . . . . A 336 LEU HB2 . 36383 1 244 . 1 . 1 28 28 LEU HG H 1 0.954 0 . 1 . . . . A 336 LEU HG . 36383 1 245 . 1 . 1 28 28 LEU HD11 H 1 2.1 0.001 . 1 . . . . A 336 LEU HD11 . 36383 1 246 . 1 . 1 28 28 LEU HD12 H 1 2.1 0.001 . 1 . . . . A 336 LEU HD12 . 36383 1 247 . 1 . 1 28 28 LEU HD13 H 1 2.1 0.001 . 1 . . . . A 336 LEU HD13 . 36383 1 248 . 1 . 1 28 28 LEU CA C 13 59.495 0.043 . 1 . . . . A 336 LEU CA . 36383 1 249 . 1 . 1 28 28 LEU CB C 13 43.004 0.045 . 1 . . . . A 336 LEU CB . 36383 1 250 . 1 . 1 28 28 LEU CG C 13 27.982 0.046 . 1 . . . . A 336 LEU CG . 36383 1 251 . 1 . 1 28 28 LEU CD1 C 13 22.972 0.006 . 2 . . . . A 336 LEU CD1 . 36383 1 252 . 1 . 1 28 28 LEU CD2 C 13 25.679 0.039 . 2 . . . . A 336 LEU CD2 . 36383 1 253 . 1 . 1 28 28 LEU N N 15 121.428 0.022 . 1 . . . . A 336 LEU N . 36383 1 254 . 1 . 1 29 29 LEU H H 1 8.95 0.003 . 1 . . . . A 337 LEU H . 36383 1 255 . 1 . 1 29 29 LEU HA H 1 4.185 0.002 . 1 . . . . A 337 LEU HA . 36383 1 256 . 1 . 1 29 29 LEU HB2 H 1 2.002 0.004 . 1 . . . . A 337 LEU HB2 . 36383 1 257 . 1 . 1 29 29 LEU HG H 1 0.912 0 . 1 . . . . A 337 LEU HG . 36383 1 258 . 1 . 1 29 29 LEU HD11 H 1 0.9 0 . 2 . . . . A 337 LEU HD11 . 36383 1 259 . 1 . 1 29 29 LEU HD12 H 1 0.9 0 . 2 . . . . A 337 LEU HD12 . 36383 1 260 . 1 . 1 29 29 LEU HD13 H 1 0.9 0 . 2 . . . . A 337 LEU HD13 . 36383 1 261 . 1 . 1 29 29 LEU HD21 H 1 1.944 0.001 . 2 . . . . A 337 LEU HD21 . 36383 1 262 . 1 . 1 29 29 LEU HD22 H 1 1.944 0.001 . 2 . . . . A 337 LEU HD22 . 36383 1 263 . 1 . 1 29 29 LEU HD23 H 1 1.944 0.001 . 2 . . . . A 337 LEU HD23 . 36383 1 264 . 1 . 1 29 29 LEU CA C 13 59.167 0.062 . 1 . . . . A 337 LEU CA . 36383 1 265 . 1 . 1 29 29 LEU CB C 13 43.171 0.04 . 1 . . . . A 337 LEU CB . 36383 1 266 . 1 . 1 29 29 LEU CG C 13 28.078 0.033 . 1 . . . . A 337 LEU CG . 36383 1 267 . 1 . 1 29 29 LEU CD1 C 13 25.822 0.06 . 2 . . . . A 337 LEU CD1 . 36383 1 268 . 1 . 1 29 29 LEU CD2 C 13 22.849 0.028 . 2 . . . . A 337 LEU CD2 . 36383 1 269 . 1 . 1 29 29 LEU N N 15 120.202 0.023 . 1 . . . . A 337 LEU N . 36383 1 270 . 1 . 1 30 30 GLN H H 1 8.158 0.001 . 1 . . . . A 338 GLN H . 36383 1 271 . 1 . 1 30 30 GLN HA H 1 4.224 0.006 . 1 . . . . A 338 GLN HA . 36383 1 272 . 1 . 1 30 30 GLN HB2 H 1 2.213 0.004 . 1 . . . . A 338 GLN HB2 . 36383 1 273 . 1 . 1 30 30 GLN HE21 H 1 7.082 0.001 . 1 . . . . A 338 GLN HE21 . 36383 1 274 . 1 . 1 30 30 GLN HE22 H 1 6.424 0.001 . 1 . . . . A 338 GLN HE22 . 36383 1 275 . 1 . 1 30 30 GLN CA C 13 59.064 0.067 . 1 . . . . A 338 GLN CA . 36383 1 276 . 1 . 1 30 30 GLN CB C 13 29.685 0.084 . 1 . . . . A 338 GLN CB . 36383 1 277 . 1 . 1 30 30 GLN CG C 13 35.063 0.121 . 1 . . . . A 338 GLN CG . 36383 1 278 . 1 . 1 30 30 GLN N N 15 116.556 0.013 . 1 . . . . A 338 GLN N . 36383 1 279 . 1 . 1 30 30 GLN NE2 N 15 108.244 0.058 . 1 . . . . A 338 GLN NE2 . 36383 1 280 . 1 . 1 31 31 GLY H H 1 8.029 0.001 . 1 . . . . A 339 GLY H . 36383 1 281 . 1 . 1 31 31 GLY HA2 H 1 3.977 0.001 . 2 . . . . A 339 GLY HA2 . 36383 1 282 . 1 . 1 31 31 GLY HA3 H 1 3.836 0 . 2 . . . . A 339 GLY HA3 . 36383 1 283 . 1 . 1 31 31 GLY CA C 13 47.725 0.066 . 1 . . . . A 339 GLY CA . 36383 1 284 . 1 . 1 31 31 GLY N N 15 106.854 0.039 . 1 . . . . A 339 GLY N . 36383 1 285 . 1 . 1 32 32 GLY H H 1 8.237 0.001 . 1 . . . . A 340 GLY H . 36383 1 286 . 1 . 1 32 32 GLY HA2 H 1 3.649 0.001 . 2 . . . . A 340 GLY HA2 . 36383 1 287 . 1 . 1 32 32 GLY HA3 H 1 3.779 0 . 2 . . . . A 340 GLY HA3 . 36383 1 288 . 1 . 1 32 32 GLY CA C 13 47.699 0.07 . 1 . . . . A 340 GLY CA . 36383 1 289 . 1 . 1 32 32 GLY N N 15 108.911 0.024 . 1 . . . . A 340 GLY N . 36383 1 290 . 1 . 1 33 33 ALA H H 1 8.069 0.001 . 1 . . . . A 341 ALA H . 36383 1 291 . 1 . 1 33 33 ALA HA H 1 4.187 0 . 1 . . . . A 341 ALA HA . 36383 1 292 . 1 . 1 33 33 ALA HB1 H 1 1.505 0.003 . 1 . . . . A 341 ALA HB1 . 36383 1 293 . 1 . 1 33 33 ALA HB2 H 1 1.505 0.003 . 1 . . . . A 341 ALA HB2 . 36383 1 294 . 1 . 1 33 33 ALA HB3 H 1 1.505 0.003 . 1 . . . . A 341 ALA HB3 . 36383 1 295 . 1 . 1 33 33 ALA CA C 13 55.821 0.067 . 1 . . . . A 341 ALA CA . 36383 1 296 . 1 . 1 33 33 ALA CB C 13 19.041 0.03 . 1 . . . . A 341 ALA CB . 36383 1 297 . 1 . 1 33 33 ALA N N 15 123.066 0.042 . 1 . . . . A 341 ALA N . 36383 1 298 . 1 . 1 34 34 ARG H H 1 7.985 0.001 . 1 . . . . A 342 ARG H . 36383 1 299 . 1 . 1 34 34 ARG HA H 1 4.25 0.003 . 1 . . . . A 342 ARG HA . 36383 1 300 . 1 . 1 34 34 ARG HB2 H 1 1.963 0.003 . 1 . . . . A 342 ARG HB2 . 36383 1 301 . 1 . 1 34 34 ARG HG2 H 1 1.744 0.008 . 1 . . . . A 342 ARG HG2 . 36383 1 302 . 1 . 1 34 34 ARG HD2 H 1 3.251 0.002 . 1 . . . . A 342 ARG HD2 . 36383 1 303 . 1 . 1 34 34 ARG HE H 1 7.288 0.001 . 1 . . . . A 342 ARG HE . 36383 1 304 . 1 . 1 34 34 ARG CA C 13 59.307 0.066 . 1 . . . . A 342 ARG CA . 36383 1 305 . 1 . 1 34 34 ARG CB C 13 31.184 0.077 . 1 . . . . A 342 ARG CB . 36383 1 306 . 1 . 1 34 34 ARG CG C 13 28.484 0.03 . 1 . . . . A 342 ARG CG . 36383 1 307 . 1 . 1 34 34 ARG CD C 13 44.329 0.046 . 1 . . . . A 342 ARG CD . 36383 1 308 . 1 . 1 34 34 ARG N N 15 116.973 0.021 . 1 . . . . A 342 ARG N . 36383 1 309 . 1 . 1 34 34 ARG NE N 15 83.495 0.011 . 1 . . . . A 342 ARG NE . 36383 1 310 . 1 . 1 35 35 GLN H H 1 8.096 0.001 . 1 . . . . A 343 GLN H . 36383 1 311 . 1 . 1 35 35 GLN HA H 1 4.216 0 . 1 . . . . A 343 GLN HA . 36383 1 312 . 1 . 1 35 35 GLN HB2 H 1 2.218 0 . 1 . . . . A 343 GLN HB2 . 36383 1 313 . 1 . 1 35 35 GLN HG2 H 1 2.484 0.001 . 1 . . . . A 343 GLN HG2 . 36383 1 314 . 1 . 1 35 35 GLN HE21 H 1 7.151 0.003 . 1 . . . . A 343 GLN HE21 . 36383 1 315 . 1 . 1 35 35 GLN HE22 H 1 6.528 0.001 . 1 . . . . A 343 GLN HE22 . 36383 1 316 . 1 . 1 35 35 GLN CA C 13 58.791 0.098 . 1 . . . . A 343 GLN CA . 36383 1 317 . 1 . 1 35 35 GLN CB C 13 29.995 0.029 . 1 . . . . A 343 GLN CB . 36383 1 318 . 1 . 1 35 35 GLN CG C 13 35.188 0 . 1 . . . . A 343 GLN CG . 36383 1 319 . 1 . 1 35 35 GLN N N 15 118.112 0.065 . 1 . . . . A 343 GLN N . 36383 1 320 . 1 . 1 35 35 GLN NE2 N 15 109.095 0.071 . 1 . . . . A 343 GLN NE2 . 36383 1 321 . 1 . 1 36 36 ARG H H 1 7.898 0.003 . 1 . . . . A 344 ARG H . 36383 1 322 . 1 . 1 36 36 ARG HA H 1 4.36 0.002 . 1 . . . . A 344 ARG HA . 36383 1 323 . 1 . 1 36 36 ARG HG2 H 1 1.822 0 . 1 . . . . A 344 ARG HG2 . 36383 1 324 . 1 . 1 36 36 ARG HD2 H 1 3.231 0.002 . 1 . . . . A 344 ARG HD2 . 36383 1 325 . 1 . 1 36 36 ARG HE H 1 7.193 0 . 1 . . . . A 344 ARG HE . 36383 1 326 . 1 . 1 36 36 ARG CA C 13 57.882 0.031 . 1 . . . . A 344 ARG CA . 36383 1 327 . 1 . 1 36 36 ARG CB C 13 31.675 0.036 . 1 . . . . A 344 ARG CB . 36383 1 328 . 1 . 1 36 36 ARG CG C 13 28.376 0.025 . 1 . . . . A 344 ARG CG . 36383 1 329 . 1 . 1 36 36 ARG CD C 13 44.381 0.018 . 1 . . . . A 344 ARG CD . 36383 1 330 . 1 . 1 36 36 ARG N N 15 117.973 0.023 . 1 . . . . A 344 ARG N . 36383 1 331 . 1 . 1 36 36 ARG NE N 15 83.693 0 . 1 . . . . A 344 ARG NE . 36383 1 332 . 1 . 1 37 37 GLY H H 1 8.026 0.001 . 1 . . . . A 345 GLY H . 36383 1 333 . 1 . 1 37 37 GLY HA2 H 1 4.082 0.002 . 2 . . . . A 345 GLY HA2 . 36383 1 334 . 1 . 1 37 37 GLY HA3 H 1 3.978 0.001 . 2 . . . . A 345 GLY HA3 . 36383 1 335 . 1 . 1 37 37 GLY CA C 13 46.679 0.043 . 1 . . . . A 345 GLY CA . 36383 1 336 . 1 . 1 37 37 GLY N N 15 107.258 0.059 . 1 . . . . A 345 GLY N . 36383 1 337 . 1 . 1 38 38 LEU H H 1 7.832 0.002 . 1 . . . . A 346 LEU H . 36383 1 338 . 1 . 1 38 38 LEU HA H 1 4.467 0.003 . 1 . . . . A 346 LEU HA . 36383 1 339 . 1 . 1 38 38 LEU HB2 H 1 1.669 0.003 . 1 . . . . A 346 LEU HB2 . 36383 1 340 . 1 . 1 38 38 LEU HG H 1 0.963 0.006 . 1 . . . . A 346 LEU HG . 36383 1 341 . 1 . 1 38 38 LEU HD11 H 1 0.917 0.002 . 2 . . . . A 346 LEU HD11 . 36383 1 342 . 1 . 1 38 38 LEU HD12 H 1 0.917 0.002 . 2 . . . . A 346 LEU HD12 . 36383 1 343 . 1 . 1 38 38 LEU HD13 H 1 0.917 0.002 . 2 . . . . A 346 LEU HD13 . 36383 1 344 . 1 . 1 38 38 LEU HD21 H 1 1.662 0.001 . 2 . . . . A 346 LEU HD21 . 36383 1 345 . 1 . 1 38 38 LEU HD22 H 1 1.662 0.001 . 2 . . . . A 346 LEU HD22 . 36383 1 346 . 1 . 1 38 38 LEU HD23 H 1 1.662 0.001 . 2 . . . . A 346 LEU HD23 . 36383 1 347 . 1 . 1 38 38 LEU CA C 13 56.487 0.034 . 1 . . . . A 346 LEU CA . 36383 1 348 . 1 . 1 38 38 LEU CB C 13 43.895 0.042 . 1 . . . . A 346 LEU CB . 36383 1 349 . 1 . 1 38 38 LEU CG C 13 28.199 0.05 . 1 . . . . A 346 LEU CG . 36383 1 350 . 1 . 1 38 38 LEU CD1 C 13 25.547 0.05 . 2 . . . . A 346 LEU CD1 . 36383 1 351 . 1 . 1 38 38 LEU CD2 C 13 23.702 0.041 . 2 . . . . A 346 LEU CD2 . 36383 1 352 . 1 . 1 38 38 LEU N N 15 120.802 0.046 . 1 . . . . A 346 LEU N . 36383 1 353 . 1 . 1 39 39 GLY H H 1 7.603 0.001 . 1 . . . . A 347 GLY H . 36383 1 354 . 1 . 1 39 39 GLY HA2 H 1 3.87 0.004 . 2 . . . . A 347 GLY HA2 . 36383 1 355 . 1 . 1 39 39 GLY HA3 H 1 3.766 0.001 . 2 . . . . A 347 GLY HA3 . 36383 1 356 . 1 . 1 39 39 GLY CA C 13 47.282 0.09 . 1 . . . . A 347 GLY CA . 36383 1 357 . 1 . 1 39 39 GLY N N 15 113.428 0.016 . 1 . . . . A 347 GLY N . 36383 1 stop_ save_