data_51979 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51979 _Entry.Title ; 1H, 13C, and 15N Chemical Shift Assignments for human PHOX2B C-terminal domain at 298K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-05-26 _Entry.Accession_date 2023-05-26 _Entry.Last_release_date 2023-05-26 _Entry.Original_release_date 2023-05-26 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID 1 _Entry.Generated_software_label $software_1 _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 Rosa Anton . . . . 51979 2 'Miguel A.' Trevino . . . . 51979 3 David Pantoja-Uceda . . . . 51979 4 Javier Oroz . . . . 51979 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Instituto de Quimica Fisica Blas Cabrera, Consejo Superior de Investigaciones Cientificas' . 51979 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51979 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 201 51979 '15N chemical shifts' 71 51979 '1H chemical shifts' 361 51979 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 . . 2024-03-05 . original BMRB . 51979 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51978 'Assignments for human PHOX2B C-terminal domain at 278K' 51979 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51979 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 38431667 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Alternative low-populated conformations prompt phase transitions in polyalanine repeat expansions ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Nat. Commun.' _Citation.Journal_name_full 'Nature communications' _Citation.Journal_volume 15 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN 2041-1723 _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 1925 _Citation.Page_last 1925 _Citation.Year 2024 _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 Rosa Anton . . . . 51979 1 2 'Miguel A.' Trevino . . . . 51979 1 3 David Pantoja-Uceda . . . . 51979 1 4 Sara Felix . . . . 51979 1 5 Maria Babu . . . . 51979 1 6 'Eurico J.' Cabrita . . . . 51979 1 7 Markus Zweckstetter . . . . 51979 1 8 Philip Tinnefeld . . . . 51979 1 9 'Andres M.' Vera . . . . 51979 1 10 Javier Oroz . . . . 51979 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'PHOX2B, CCHS, phase transitions, alternative structures' 51979 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51979 _Assembly.ID 1 _Assembly.Name 'PHOX2B C-terminal domain small oligomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 7500 _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 'human PHOX2B C-terminal domain' 1 $entity_1 . . yes native no no . . . 51979 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51979 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GPGGPGGEPGKGGAAAAAAA AAAAAAAAAAAAAGGLAAAG GPGQGWAPGPGPITSIPDSL GGPFASVLSSLQRPNGAKAA LVKSSMF ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 228-314 _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states yes _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 87 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7500 _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 1 228 GLY . 51979 1 2 229 PRO . 51979 1 3 230 GLY . 51979 1 4 231 GLY . 51979 1 5 232 PRO . 51979 1 6 233 GLY . 51979 1 7 234 GLY . 51979 1 8 235 GLU . 51979 1 9 236 PRO . 51979 1 10 237 GLY . 51979 1 11 238 LYS . 51979 1 12 239 GLY . 51979 1 13 240 GLY . 51979 1 14 241 ALA . 51979 1 15 242 ALA . 51979 1 16 243 ALA . 51979 1 17 244 ALA . 51979 1 18 245 ALA . 51979 1 19 246 ALA . 51979 1 20 247 ALA . 51979 1 21 248 ALA . 51979 1 22 249 ALA . 51979 1 23 250 ALA . 51979 1 24 251 ALA . 51979 1 25 252 ALA . 51979 1 26 253 ALA . 51979 1 27 254 ALA . 51979 1 28 255 ALA . 51979 1 29 256 ALA . 51979 1 30 257 ALA . 51979 1 31 258 ALA . 51979 1 32 259 ALA . 51979 1 33 260 ALA . 51979 1 34 261 GLY . 51979 1 35 262 GLY . 51979 1 36 263 LEU . 51979 1 37 264 ALA . 51979 1 38 265 ALA . 51979 1 39 266 ALA . 51979 1 40 267 GLY . 51979 1 41 268 GLY . 51979 1 42 269 PRO . 51979 1 43 270 GLY . 51979 1 44 271 GLN . 51979 1 45 272 GLY . 51979 1 46 273 TRP . 51979 1 47 274 ALA . 51979 1 48 275 PRO . 51979 1 49 276 GLY . 51979 1 50 277 PRO . 51979 1 51 278 GLY . 51979 1 52 279 PRO . 51979 1 53 280 ILE . 51979 1 54 281 THR . 51979 1 55 282 SER . 51979 1 56 283 ILE . 51979 1 57 284 PRO . 51979 1 58 285 ASP . 51979 1 59 286 SER . 51979 1 60 287 LEU . 51979 1 61 288 GLY . 51979 1 62 289 GLY . 51979 1 63 290 PRO . 51979 1 64 291 PHE . 51979 1 65 292 ALA . 51979 1 66 293 SER . 51979 1 67 294 VAL . 51979 1 68 295 LEU . 51979 1 69 296 SER . 51979 1 70 297 SER . 51979 1 71 298 LEU . 51979 1 72 299 GLN . 51979 1 73 300 ARG . 51979 1 74 301 PRO . 51979 1 75 302 ASN . 51979 1 76 303 GLY . 51979 1 77 304 ALA . 51979 1 78 305 LYS . 51979 1 79 306 ALA . 51979 1 80 307 ALA . 51979 1 81 308 LEU . 51979 1 82 309 VAL . 51979 1 83 310 LYS . 51979 1 84 311 SER . 51979 1 85 312 SER . 51979 1 86 313 MET . 51979 1 87 314 PHE . 51979 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 51979 1 . PRO 2 2 51979 1 . GLY 3 3 51979 1 . GLY 4 4 51979 1 . PRO 5 5 51979 1 . GLY 6 6 51979 1 . GLY 7 7 51979 1 . GLU 8 8 51979 1 . PRO 9 9 51979 1 . GLY 10 10 51979 1 . LYS 11 11 51979 1 . GLY 12 12 51979 1 . GLY 13 13 51979 1 . ALA 14 14 51979 1 . ALA 15 15 51979 1 . ALA 16 16 51979 1 . ALA 17 17 51979 1 . ALA 18 18 51979 1 . ALA 19 19 51979 1 . ALA 20 20 51979 1 . ALA 21 21 51979 1 . ALA 22 22 51979 1 . ALA 23 23 51979 1 . ALA 24 24 51979 1 . ALA 25 25 51979 1 . ALA 26 26 51979 1 . ALA 27 27 51979 1 . ALA 28 28 51979 1 . ALA 29 29 51979 1 . ALA 30 30 51979 1 . ALA 31 31 51979 1 . ALA 32 32 51979 1 . ALA 33 33 51979 1 . GLY 34 34 51979 1 . GLY 35 35 51979 1 . LEU 36 36 51979 1 . ALA 37 37 51979 1 . ALA 38 38 51979 1 . ALA 39 39 51979 1 . GLY 40 40 51979 1 . GLY 41 41 51979 1 . PRO 42 42 51979 1 . GLY 43 43 51979 1 . GLN 44 44 51979 1 . GLY 45 45 51979 1 . TRP 46 46 51979 1 . ALA 47 47 51979 1 . PRO 48 48 51979 1 . GLY 49 49 51979 1 . PRO 50 50 51979 1 . GLY 51 51 51979 1 . PRO 52 52 51979 1 . ILE 53 53 51979 1 . THR 54 54 51979 1 . SER 55 55 51979 1 . ILE 56 56 51979 1 . PRO 57 57 51979 1 . ASP 58 58 51979 1 . SER 59 59 51979 1 . LEU 60 60 51979 1 . GLY 61 61 51979 1 . GLY 62 62 51979 1 . PRO 63 63 51979 1 . PHE 64 64 51979 1 . ALA 65 65 51979 1 . SER 66 66 51979 1 . VAL 67 67 51979 1 . LEU 68 68 51979 1 . SER 69 69 51979 1 . SER 70 70 51979 1 . LEU 71 71 51979 1 . GLN 72 72 51979 1 . ARG 73 73 51979 1 . PRO 74 74 51979 1 . ASN 75 75 51979 1 . GLY 76 76 51979 1 . ALA 77 77 51979 1 . LYS 78 78 51979 1 . ALA 79 79 51979 1 . ALA 80 80 51979 1 . LEU 81 81 51979 1 . VAL 82 82 51979 1 . LYS 83 83 51979 1 . SER 84 84 51979 1 . SER 85 85 51979 1 . MET 86 86 51979 1 . PHE 87 87 51979 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51979 _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 . . . . . . . . . . . . . 51979 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51979 _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' . . . Escherichia coli 'BL21 star (DE3)' . . plasmid . . pET28 . . . 51979 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51979 _Sample.ID 1 _Sample.Name '13C 15N PHOX2B' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'human PHOX2B C-terminal domain' '[U-99% 13C; U-99% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 51979 1 2 'potassium phosphate' 'natural abundance' . . . . . . 5 . . mM . . . . 51979 1 3 'sodium chloride' 'natural abundance' . . . . . . 10 . . mM . . . . 51979 1 4 beta-mercaptoethanol 'natural abundance' . . . . . . 2 . . mM . . . . 51979 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 51979 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'human PHOX2B C-terminal domain at 298K' _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' 10 . mM 51979 1 pH 6.8 . pH 51979 1 pressure 1 . atm 51979 1 temperature 298 . K 51979 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51979 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version 3.190 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51979 1 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 51979 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800 AVNeo' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 51979 _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' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51979 1 2 '2D CON' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51979 1 3 '3D CBCA(CO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51979 1 4 '3D H(CCO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51979 1 5 '3D H(CCO)NH' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51979 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '2D 1H-15N HSQC' NC_PHOX_XS20_REFHSQC_25deg_800_13Oct20_REFCORRECT_FORCYANA.save . 'Time-domain (raw spectral data)' . . 51979 1 2 '2D CON' NC_PHOX_XS20_REFCON_25deg_800_13Oct20_REFCORRECT_FORCYANA.save . 'Time-domain (raw spectral data)' . . 51979 1 3 '3D CBCA(CO)NH' NC_PHOX_S_startLLPS_CBCACONH_800_17feb20_REFCORRECT_FORCYANA.save . 'Time-domain (raw spectral data)' . . 51979 1 4 '3D H(CCO)NH' NC_PHOX_XS20_HCCCONHD2_25deg_800_13Oct20_REFCORRECT_FORCYANA.save . 'Time-domain (raw spectral data)' . . 51979 1 5 '3D H(CCO)NH' NC_PHOX_XS20_HCCCONHD3_25deg_800_13Oct20_REFCORRECT_FORCYANA.save . 'Time-domain (raw spectral data)' . . 51979 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51979 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'human PHOX2B C-terminal domain at 298K' _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 carbon' . . . . ppm 0 internal direct 1 . . . . . 51979 1 H 1 DSS 'methyl protons' . . . . ppm 0 internal direct 1 . . . . . 51979 1 N 15 DSS nitrogen . . . . ppm 0 internal direct 1 . . . . . 51979 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 51979 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'human PHOX2B C-terminal domain at 298K' _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 $chem_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' . . . 51979 1 2 '2D CON' . . . 51979 1 3 '3D CBCA(CO)NH' . . . 51979 1 4 '3D H(CCO)NH' . . . 51979 1 5 '3D H(CCO)NH' . . . 51979 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51979 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 PRO HA H 1 4.491 0.010 . . . . . . . 229 PRO HA . 51979 1 2 . 1 . 1 2 2 PRO HB2 H 1 2.344 0.016 . . . . . . . 229 PRO HB2 . 51979 1 3 . 1 . 1 2 2 PRO HB3 H 1 2.036 0.027 . . . . . . . 229 PRO HB3 . 51979 1 4 . 1 . 1 2 2 PRO HG2 H 1 2.046 0.000 . . . . . . . 229 PRO QG . 51979 1 5 . 1 . 1 2 2 PRO HG3 H 1 2.046 0.000 . . . . . . . 229 PRO QG . 51979 1 6 . 1 . 1 2 2 PRO HD2 H 1 3.690 0.000 . . . . . . . 229 PRO QD . 51979 1 7 . 1 . 1 2 2 PRO HD3 H 1 3.690 0.000 . . . . . . . 229 PRO QD . 51979 1 8 . 1 . 1 2 2 PRO C C 13 177.735 0.000 . . . . . . . 229 PRO C . 51979 1 9 . 1 . 1 2 2 PRO CA C 13 63.477 0.082 . . . . . . . 229 PRO CA . 51979 1 10 . 1 . 1 2 2 PRO CB C 13 31.969 0.034 . . . . . . . 229 PRO CB . 51979 1 11 . 1 . 1 2 2 PRO CG C 13 26.942 0.000 . . . . . . . 229 PRO CG . 51979 1 12 . 1 . 1 2 2 PRO CD C 13 49.698 0.000 . . . . . . . 229 PRO CD . 51979 1 13 . 1 . 1 3 3 GLY H H 1 8.550 0.002 . . . . . . . 230 GLY H . 51979 1 14 . 1 . 1 3 3 GLY HA2 H 1 3.979 0.035 . . . . . . . 230 GLY QA . 51979 1 15 . 1 . 1 3 3 GLY HA3 H 1 3.979 0.035 . . . . . . . 230 GLY QA . 51979 1 16 . 1 . 1 3 3 GLY C C 13 174.418 0.000 . . . . . . . 230 GLY C . 51979 1 17 . 1 . 1 3 3 GLY CA C 13 45.159 0.047 . . . . . . . 230 GLY CA . 51979 1 18 . 1 . 1 3 3 GLY N N 15 109.373 0.129 . . . . . . . 230 GLY N . 51979 1 19 . 1 . 1 4 4 GLY H H 1 8.053 0.100 . . . . . . . 231 GLY H . 51979 1 20 . 1 . 1 4 4 GLY HA2 H 1 4.106 0.000 . . . . . . . 231 GLY QA . 51979 1 21 . 1 . 1 4 4 GLY HA3 H 1 4.106 0.000 . . . . . . . 231 GLY QA . 51979 1 22 . 1 . 1 4 4 GLY C C 13 172.257 0.000 . . . . . . . 231 GLY C . 51979 1 23 . 1 . 1 4 4 GLY N N 15 108.663 0.307 . . . . . . . 231 GLY N . 51979 1 24 . 1 . 1 5 5 PRO HA H 1 4.510 0.021 . . . . . . . 232 PRO HA . 51979 1 25 . 1 . 1 5 5 PRO HB2 H 1 2.322 0.000 . . . . . . . 232 PRO HB2 . 51979 1 26 . 1 . 1 5 5 PRO HB3 H 1 2.046 0.005 . . . . . . . 232 PRO HB3 . 51979 1 27 . 1 . 1 5 5 PRO HG2 H 1 2.050 0.000 . . . . . . . 232 PRO QG . 51979 1 28 . 1 . 1 5 5 PRO HG3 H 1 2.050 0.000 . . . . . . . 232 PRO QG . 51979 1 29 . 1 . 1 5 5 PRO HD2 H 1 3.688 0.000 . . . . . . . 232 PRO QD . 51979 1 30 . 1 . 1 5 5 PRO HD3 H 1 3.688 0.000 . . . . . . . 232 PRO QD . 51979 1 31 . 1 . 1 5 5 PRO C C 13 177.882 0.000 . . . . . . . 232 PRO C . 51979 1 32 . 1 . 1 5 5 PRO CA C 13 63.567 0.073 . . . . . . . 232 PRO CA . 51979 1 33 . 1 . 1 5 5 PRO CB C 13 31.952 0.060 . . . . . . . 232 PRO CB . 51979 1 34 . 1 . 1 5 5 PRO CG C 13 26.959 0.000 . . . . . . . 232 PRO CG . 51979 1 35 . 1 . 1 5 5 PRO CD C 13 49.709 0.000 . . . . . . . 232 PRO CD . 51979 1 36 . 1 . 1 5 5 PRO N N 15 134.492 0.000 . . . . . . . 232 PRO N . 51979 1 37 . 1 . 1 6 6 GLY H H 1 8.580 0.001 . . . . . . . 233 GLY H . 51979 1 38 . 1 . 1 6 6 GLY HA2 H 1 4.012 0.000 . . . . . . . 233 GLY QA . 51979 1 39 . 1 . 1 6 6 GLY HA3 H 1 4.012 0.000 . . . . . . . 233 GLY QA . 51979 1 40 . 1 . 1 6 6 GLY C C 13 174.660 0.000 . . . . . . . 233 GLY C . 51979 1 41 . 1 . 1 6 6 GLY CA C 13 45.297 0.081 . . . . . . . 233 GLY CA . 51979 1 42 . 1 . 1 6 6 GLY N N 15 109.557 0.149 . . . . . . . 233 GLY N . 51979 1 43 . 1 . 1 7 7 GLY H H 1 8.185 0.036 . . . . . . . 234 GLY H . 51979 1 44 . 1 . 1 7 7 GLY HA2 H 1 4.036 0.007 . . . . . . . 234 GLY QA . 51979 1 45 . 1 . 1 7 7 GLY HA3 H 1 4.036 0.007 . . . . . . . 234 GLY QA . 51979 1 46 . 1 . 1 7 7 GLY C C 13 173.872 0.000 . . . . . . . 234 GLY C . 51979 1 47 . 1 . 1 7 7 GLY CA C 13 44.932 0.018 . . . . . . . 234 GLY CA . 51979 1 48 . 1 . 1 7 7 GLY N N 15 108.505 0.129 . . . . . . . 234 GLY N . 51979 1 49 . 1 . 1 8 8 GLU H H 1 8.380 0.031 . . . . . . . 235 GLU H . 51979 1 50 . 1 . 1 8 8 GLU HG2 H 1 2.782 0.000 . . . . . . . 235 GLU QG . 51979 1 51 . 1 . 1 8 8 GLU HG3 H 1 2.782 0.000 . . . . . . . 235 GLU QG . 51979 1 52 . 1 . 1 8 8 GLU C C 13 174.899 0.000 . . . . . . . 235 GLU C . 51979 1 53 . 1 . 1 8 8 GLU N N 15 121.907 0.118 . . . . . . . 235 GLU N . 51979 1 54 . 1 . 1 9 9 PRO HA H 1 4.459 0.000 . . . . . . . 236 PRO HA . 51979 1 55 . 1 . 1 9 9 PRO HB2 H 1 2.324 0.012 . . . . . . . 236 PRO HB2 . 51979 1 56 . 1 . 1 9 9 PRO HB3 H 1 1.985 0.007 . . . . . . . 236 PRO HB3 . 51979 1 57 . 1 . 1 9 9 PRO HG2 H 1 2.085 0.014 . . . . . . . 236 PRO QG . 51979 1 58 . 1 . 1 9 9 PRO HG3 H 1 2.085 0.014 . . . . . . . 236 PRO QG . 51979 1 59 . 1 . 1 9 9 PRO HD2 H 1 3.746 0.021 . . . . . . . 236 PRO QD . 51979 1 60 . 1 . 1 9 9 PRO HD3 H 1 3.746 0.021 . . . . . . . 236 PRO QD . 51979 1 61 . 1 . 1 9 9 PRO C C 13 177.834 0.000 . . . . . . . 236 PRO C . 51979 1 62 . 1 . 1 9 9 PRO CA C 13 63.573 0.030 . . . . . . . 236 PRO CA . 51979 1 63 . 1 . 1 9 9 PRO CB C 13 31.928 0.114 . . . . . . . 236 PRO CB . 51979 1 64 . 1 . 1 9 9 PRO CG C 13 27.218 0.005 . . . . . . . 236 PRO CG . 51979 1 65 . 1 . 1 9 9 PRO CD C 13 50.693 0.009 . . . . . . . 236 PRO CD . 51979 1 66 . 1 . 1 9 9 PRO N N 15 137.685 0.000 . . . . . . . 236 PRO N . 51979 1 67 . 1 . 1 10 10 GLY H H 1 8.553 0.004 . . . . . . . 237 GLY H . 51979 1 68 . 1 . 1 10 10 GLY HA2 H 1 3.960 0.036 . . . . . . . 237 GLY QA . 51979 1 69 . 1 . 1 10 10 GLY HA3 H 1 3.960 0.036 . . . . . . . 237 GLY QA . 51979 1 70 . 1 . 1 10 10 GLY C C 13 174.527 0.000 . . . . . . . 237 GLY C . 51979 1 71 . 1 . 1 10 10 GLY CA C 13 45.420 0.099 . . . . . . . 237 GLY CA . 51979 1 72 . 1 . 1 10 10 GLY N N 15 108.970 0.141 . . . . . . . 237 GLY N . 51979 1 73 . 1 . 1 11 11 LYS H H 1 8.171 0.008 . . . . . . . 238 LYS H . 51979 1 74 . 1 . 1 11 11 LYS HA H 1 4.364 0.000 . . . . . . . 238 LYS HA . 51979 1 75 . 1 . 1 11 11 LYS C C 13 177.469 0.000 . . . . . . . 238 LYS C . 51979 1 76 . 1 . 1 11 11 LYS CA C 13 56.257 0.092 . . . . . . . 238 LYS CA . 51979 1 77 . 1 . 1 11 11 LYS CB C 13 33.355 0.000 . . . . . . . 238 LYS CB . 51979 1 78 . 1 . 1 11 11 LYS N N 15 120.817 0.161 . . . . . . . 238 LYS N . 51979 1 79 . 1 . 1 12 12 GLY H H 1 8.546 0.005 . . . . . . . 239 GLY H . 51979 1 80 . 1 . 1 12 12 GLY HA2 H 1 4.046 0.010 . . . . . . . 239 GLY QA . 51979 1 81 . 1 . 1 12 12 GLY HA3 H 1 4.046 0.010 . . . . . . . 239 GLY QA . 51979 1 82 . 1 . 1 12 12 GLY C C 13 175.165 0.000 . . . . . . . 239 GLY C . 51979 1 83 . 1 . 1 12 12 GLY CA C 13 45.531 0.046 . . . . . . . 239 GLY CA . 51979 1 84 . 1 . 1 12 12 GLY N N 15 109.908 0.249 . . . . . . . 239 GLY N . 51979 1 85 . 1 . 1 13 13 GLY H H 1 8.362 0.028 . . . . . . . 240 GLY H . 51979 1 86 . 1 . 1 13 13 GLY HA2 H 1 4.050 0.005 . . . . . . . 240 GLY QA . 51979 1 87 . 1 . 1 13 13 GLY HA3 H 1 4.050 0.005 . . . . . . . 240 GLY QA . 51979 1 88 . 1 . 1 13 13 GLY C C 13 175.023 0.000 . . . . . . . 240 GLY C . 51979 1 89 . 1 . 1 13 13 GLY CA C 13 45.610 0.034 . . . . . . . 240 GLY CA . 51979 1 90 . 1 . 1 13 13 GLY N N 15 109.086 0.140 . . . . . . . 240 GLY N . 51979 1 91 . 1 . 1 14 14 ALA H H 1 8.411 0.003 . . . . . . . 241 ALA H . 51979 1 92 . 1 . 1 14 14 ALA HA H 1 4.293 0.007 . . . . . . . 241 ALA HA . 51979 1 93 . 1 . 1 14 14 ALA HB1 H 1 1.523 0.028 . . . . . . . 241 ALA HB# . 51979 1 94 . 1 . 1 14 14 ALA HB2 H 1 1.523 0.028 . . . . . . . 241 ALA HB# . 51979 1 95 . 1 . 1 14 14 ALA HB3 H 1 1.523 0.028 . . . . . . . 241 ALA HB# . 51979 1 96 . 1 . 1 14 14 ALA C C 13 179.506 0.000 . . . . . . . 241 ALA C . 51979 1 97 . 1 . 1 14 14 ALA CA C 13 54.067 0.045 . . . . . . . 241 ALA CA . 51979 1 98 . 1 . 1 14 14 ALA CB C 13 18.703 0.026 . . . . . . . 241 ALA CB . 51979 1 99 . 1 . 1 14 14 ALA N N 15 124.696 0.128 . . . . . . . 241 ALA N . 51979 1 100 . 1 . 1 15 15 ALA H H 1 8.437 0.003 . . . . . . . 242 ALA H . 51979 1 101 . 1 . 1 15 15 ALA HA H 1 4.287 0.001 . . . . . . . 242 ALA HA . 51979 1 102 . 1 . 1 15 15 ALA HB1 H 1 1.557 0.000 . . . . . . . 242 ALA HB# . 51979 1 103 . 1 . 1 15 15 ALA HB2 H 1 1.557 0.000 . . . . . . . 242 ALA HB# . 51979 1 104 . 1 . 1 15 15 ALA HB3 H 1 1.557 0.000 . . . . . . . 242 ALA HB# . 51979 1 105 . 1 . 1 15 15 ALA C C 13 179.840 0.000 . . . . . . . 242 ALA C . 51979 1 106 . 1 . 1 15 15 ALA CA C 13 54.428 0.019 . . . . . . . 242 ALA CA . 51979 1 107 . 1 . 1 15 15 ALA CB C 13 17.977 0.072 . . . . . . . 242 ALA CB . 51979 1 108 . 1 . 1 15 15 ALA N N 15 122.642 0.139 . . . . . . . 242 ALA N . 51979 1 109 . 1 . 1 16 16 ALA H H 1 8.138 0.037 . . . . . . . 243 ALA H . 51979 1 110 . 1 . 1 16 16 ALA HA H 1 4.321 0.029 . . . . . . . 243 ALA HA . 51979 1 111 . 1 . 1 16 16 ALA HB1 H 1 1.563 0.024 . . . . . . . 243 ALA HB# . 51979 1 112 . 1 . 1 16 16 ALA HB2 H 1 1.563 0.024 . . . . . . . 243 ALA HB# . 51979 1 113 . 1 . 1 16 16 ALA HB3 H 1 1.563 0.024 . . . . . . . 243 ALA HB# . 51979 1 114 . 1 . 1 16 16 ALA C C 13 179.976 0.000 . . . . . . . 243 ALA C . 51979 1 115 . 1 . 1 16 16 ALA CA C 13 54.227 0.049 . . . . . . . 243 ALA CA . 51979 1 116 . 1 . 1 16 16 ALA CB C 13 17.857 0.020 . . . . . . . 243 ALA CB . 51979 1 117 . 1 . 1 16 16 ALA N N 15 122.739 0.134 . . . . . . . 243 ALA N . 51979 1 118 . 1 . 1 17 17 ALA H H 1 8.125 0.044 . . . . . . . 244 ALA H . 51979 1 119 . 1 . 1 17 17 ALA HA H 1 4.311 0.013 . . . . . . . 244 ALA HA . 51979 1 120 . 1 . 1 17 17 ALA HB1 H 1 1.569 0.014 . . . . . . . 244 ALA HB# . 51979 1 121 . 1 . 1 17 17 ALA HB2 H 1 1.569 0.014 . . . . . . . 244 ALA HB# . 51979 1 122 . 1 . 1 17 17 ALA HB3 H 1 1.569 0.014 . . . . . . . 244 ALA HB# . 51979 1 123 . 1 . 1 17 17 ALA C C 13 180.439 0.000 . . . . . . . 244 ALA C . 51979 1 124 . 1 . 1 17 17 ALA CA C 13 54.465 0.083 . . . . . . . 244 ALA CA . 51979 1 125 . 1 . 1 17 17 ALA CB C 13 17.997 0.095 . . . . . . . 244 ALA CB . 51979 1 126 . 1 . 1 17 17 ALA N N 15 122.587 0.153 . . . . . . . 244 ALA N . 51979 1 127 . 1 . 1 18 18 ALA H H 1 8.138 0.040 . . . . . . . 245 ALA H . 51979 1 128 . 1 . 1 18 18 ALA HA H 1 4.316 0.014 . . . . . . . 245 ALA HA . 51979 1 129 . 1 . 1 18 18 ALA HB1 H 1 1.570 0.015 . . . . . . . 245 ALA HB# . 51979 1 130 . 1 . 1 18 18 ALA HB2 H 1 1.570 0.015 . . . . . . . 245 ALA HB# . 51979 1 131 . 1 . 1 18 18 ALA HB3 H 1 1.570 0.015 . . . . . . . 245 ALA HB# . 51979 1 132 . 1 . 1 18 18 ALA C C 13 180.442 0.000 . . . . . . . 245 ALA C . 51979 1 133 . 1 . 1 18 18 ALA CA C 13 54.631 0.107 . . . . . . . 245 ALA CA . 51979 1 134 . 1 . 1 18 18 ALA CB C 13 18.053 0.057 . . . . . . . 245 ALA CB . 51979 1 135 . 1 . 1 18 18 ALA N N 15 122.529 0.144 . . . . . . . 245 ALA N . 51979 1 136 . 1 . 1 19 19 ALA H H 1 8.123 0.043 . . . . . . . 246 ALA H . 51979 1 137 . 1 . 1 19 19 ALA HA H 1 4.314 0.015 . . . . . . . 246 ALA HA . 51979 1 138 . 1 . 1 19 19 ALA HB1 H 1 1.575 0.024 . . . . . . . 246 ALA HB# . 51979 1 139 . 1 . 1 19 19 ALA HB2 H 1 1.575 0.024 . . . . . . . 246 ALA HB# . 51979 1 140 . 1 . 1 19 19 ALA HB3 H 1 1.575 0.024 . . . . . . . 246 ALA HB# . 51979 1 141 . 1 . 1 19 19 ALA C C 13 180.409 0.000 . . . . . . . 246 ALA C . 51979 1 142 . 1 . 1 19 19 ALA CA C 13 54.544 0.045 . . . . . . . 246 ALA CA . 51979 1 143 . 1 . 1 19 19 ALA CB C 13 18.070 0.035 . . . . . . . 246 ALA CB . 51979 1 144 . 1 . 1 19 19 ALA N N 15 122.401 0.146 . . . . . . . 246 ALA N . 51979 1 145 . 1 . 1 20 20 ALA H H 1 8.094 0.027 . . . . . . . 247 ALA H . 51979 1 146 . 1 . 1 20 20 ALA HA H 1 4.302 0.013 . . . . . . . 247 ALA HA . 51979 1 147 . 1 . 1 20 20 ALA HB1 H 1 1.550 0.025 . . . . . . . 247 ALA HB# . 51979 1 148 . 1 . 1 20 20 ALA HB2 H 1 1.550 0.025 . . . . . . . 247 ALA HB# . 51979 1 149 . 1 . 1 20 20 ALA HB3 H 1 1.550 0.025 . . . . . . . 247 ALA HB# . 51979 1 150 . 1 . 1 20 20 ALA C C 13 180.288 0.000 . . . . . . . 247 ALA C . 51979 1 151 . 1 . 1 20 20 ALA CA C 13 54.355 0.046 . . . . . . . 247 ALA CA . 51979 1 152 . 1 . 1 20 20 ALA CB C 13 18.165 0.023 . . . . . . . 247 ALA CB . 51979 1 153 . 1 . 1 20 20 ALA N N 15 122.349 0.167 . . . . . . . 247 ALA N . 51979 1 154 . 1 . 1 21 21 ALA H H 1 8.186 0.033 . . . . . . . 248 ALA H . 51979 1 155 . 1 . 1 21 21 ALA HA H 1 4.305 0.016 . . . . . . . 248 ALA HA . 51979 1 156 . 1 . 1 21 21 ALA HB1 H 1 1.569 0.010 . . . . . . . 248 ALA HB# . 51979 1 157 . 1 . 1 21 21 ALA HB2 H 1 1.569 0.010 . . . . . . . 248 ALA HB# . 51979 1 158 . 1 . 1 21 21 ALA HB3 H 1 1.569 0.010 . . . . . . . 248 ALA HB# . 51979 1 159 . 1 . 1 21 21 ALA C C 13 180.358 0.000 . . . . . . . 248 ALA C . 51979 1 160 . 1 . 1 21 21 ALA CA C 13 54.234 0.025 . . . . . . . 248 ALA CA . 51979 1 161 . 1 . 1 21 21 ALA CB C 13 18.051 0.070 . . . . . . . 248 ALA CB . 51979 1 162 . 1 . 1 21 21 ALA N N 15 122.601 0.134 . . . . . . . 248 ALA N . 51979 1 163 . 1 . 1 22 22 ALA H H 1 8.116 0.083 . . . . . . . 249 ALA H . 51979 1 164 . 1 . 1 22 22 ALA HA H 1 4.308 0.015 . . . . . . . 249 ALA HA . 51979 1 165 . 1 . 1 22 22 ALA HB1 H 1 1.569 0.014 . . . . . . . 249 ALA HB# . 51979 1 166 . 1 . 1 22 22 ALA HB2 H 1 1.569 0.014 . . . . . . . 249 ALA HB# . 51979 1 167 . 1 . 1 22 22 ALA HB3 H 1 1.569 0.014 . . . . . . . 249 ALA HB# . 51979 1 168 . 1 . 1 22 22 ALA C C 13 180.412 0.000 . . . . . . . 249 ALA C . 51979 1 169 . 1 . 1 22 22 ALA CA C 13 54.310 0.113 . . . . . . . 249 ALA CA . 51979 1 170 . 1 . 1 22 22 ALA CB C 13 18.052 0.084 . . . . . . . 249 ALA CB . 51979 1 171 . 1 . 1 22 22 ALA N N 15 122.509 0.222 . . . . . . . 249 ALA N . 51979 1 172 . 1 . 1 23 23 ALA H H 1 8.135 0.032 . . . . . . . 250 ALA H . 51979 1 173 . 1 . 1 23 23 ALA HA H 1 4.308 0.019 . . . . . . . 250 ALA HA . 51979 1 174 . 1 . 1 23 23 ALA HB1 H 1 1.569 0.016 . . . . . . . 250 ALA HB# . 51979 1 175 . 1 . 1 23 23 ALA HB2 H 1 1.569 0.016 . . . . . . . 250 ALA HB# . 51979 1 176 . 1 . 1 23 23 ALA HB3 H 1 1.569 0.016 . . . . . . . 250 ALA HB# . 51979 1 177 . 1 . 1 23 23 ALA C C 13 180.437 0.000 . . . . . . . 250 ALA C . 51979 1 178 . 1 . 1 23 23 ALA CA C 13 54.408 0.022 . . . . . . . 250 ALA CA . 51979 1 179 . 1 . 1 23 23 ALA CB C 13 18.080 0.055 . . . . . . . 250 ALA CB . 51979 1 180 . 1 . 1 23 23 ALA N N 15 122.448 0.133 . . . . . . . 250 ALA N . 51979 1 181 . 1 . 1 24 24 ALA H H 1 8.119 0.027 . . . . . . . 251 ALA H . 51979 1 182 . 1 . 1 24 24 ALA HA H 1 4.306 0.016 . . . . . . . 251 ALA HA . 51979 1 183 . 1 . 1 24 24 ALA HB1 H 1 1.572 0.016 . . . . . . . 251 ALA HB# . 51979 1 184 . 1 . 1 24 24 ALA HB2 H 1 1.572 0.016 . . . . . . . 251 ALA HB# . 51979 1 185 . 1 . 1 24 24 ALA HB3 H 1 1.572 0.016 . . . . . . . 251 ALA HB# . 51979 1 186 . 1 . 1 24 24 ALA C C 13 180.348 0.000 . . . . . . . 251 ALA C . 51979 1 187 . 1 . 1 24 24 ALA CA C 13 54.309 0.004 . . . . . . . 251 ALA CA . 51979 1 188 . 1 . 1 24 24 ALA CB C 13 17.948 0.048 . . . . . . . 251 ALA CB . 51979 1 189 . 1 . 1 24 24 ALA N N 15 122.411 0.142 . . . . . . . 251 ALA N . 51979 1 190 . 1 . 1 25 25 ALA H H 1 8.109 0.028 . . . . . . . 252 ALA H . 51979 1 191 . 1 . 1 25 25 ALA HA H 1 4.299 0.012 . . . . . . . 252 ALA HA . 51979 1 192 . 1 . 1 25 25 ALA HB1 H 1 1.561 0.020 . . . . . . . 252 ALA HB# . 51979 1 193 . 1 . 1 25 25 ALA HB2 H 1 1.561 0.020 . . . . . . . 252 ALA HB# . 51979 1 194 . 1 . 1 25 25 ALA HB3 H 1 1.561 0.020 . . . . . . . 252 ALA HB# . 51979 1 195 . 1 . 1 25 25 ALA C C 13 180.343 0.000 . . . . . . . 252 ALA C . 51979 1 196 . 1 . 1 25 25 ALA CA C 13 54.455 0.019 . . . . . . . 252 ALA CA . 51979 1 197 . 1 . 1 25 25 ALA CB C 13 18.041 0.025 . . . . . . . 252 ALA CB . 51979 1 198 . 1 . 1 25 25 ALA N N 15 122.339 0.147 . . . . . . . 252 ALA N . 51979 1 199 . 1 . 1 26 26 ALA H H 1 8.088 0.021 . . . . . . . 253 ALA H . 51979 1 200 . 1 . 1 26 26 ALA HA H 1 4.295 0.017 . . . . . . . 253 ALA HA . 51979 1 201 . 1 . 1 26 26 ALA HB1 H 1 1.565 0.014 . . . . . . . 253 ALA HB# . 51979 1 202 . 1 . 1 26 26 ALA HB2 H 1 1.565 0.014 . . . . . . . 253 ALA HB# . 51979 1 203 . 1 . 1 26 26 ALA HB3 H 1 1.565 0.014 . . . . . . . 253 ALA HB# . 51979 1 204 . 1 . 1 26 26 ALA C C 13 180.242 0.000 . . . . . . . 253 ALA C . 51979 1 205 . 1 . 1 26 26 ALA CA C 13 54.314 0.053 . . . . . . . 253 ALA CA . 51979 1 206 . 1 . 1 26 26 ALA CB C 13 18.024 0.032 . . . . . . . 253 ALA CB . 51979 1 207 . 1 . 1 26 26 ALA N N 15 122.265 0.146 . . . . . . . 253 ALA N . 51979 1 208 . 1 . 1 27 27 ALA H H 1 8.065 0.033 . . . . . . . 254 ALA H . 51979 1 209 . 1 . 1 27 27 ALA HA H 1 4.302 0.021 . . . . . . . 254 ALA HA . 51979 1 210 . 1 . 1 27 27 ALA HB1 H 1 1.571 0.020 . . . . . . . 254 ALA HB# . 51979 1 211 . 1 . 1 27 27 ALA HB2 H 1 1.571 0.020 . . . . . . . 254 ALA HB# . 51979 1 212 . 1 . 1 27 27 ALA HB3 H 1 1.571 0.020 . . . . . . . 254 ALA HB# . 51979 1 213 . 1 . 1 27 27 ALA C C 13 180.099 0.000 . . . . . . . 254 ALA C . 51979 1 214 . 1 . 1 27 27 ALA CA C 13 54.258 0.086 . . . . . . . 254 ALA CA . 51979 1 215 . 1 . 1 27 27 ALA CB C 13 18.054 0.057 . . . . . . . 254 ALA CB . 51979 1 216 . 1 . 1 27 27 ALA N N 15 122.157 0.144 . . . . . . . 254 ALA N . 51979 1 217 . 1 . 1 28 28 ALA H H 1 8.040 0.043 . . . . . . . 255 ALA H . 51979 1 218 . 1 . 1 28 28 ALA HA H 1 4.294 0.016 . . . . . . . 255 ALA HA . 51979 1 219 . 1 . 1 28 28 ALA HB1 H 1 1.543 0.019 . . . . . . . 255 ALA HB# . 51979 1 220 . 1 . 1 28 28 ALA HB2 H 1 1.543 0.019 . . . . . . . 255 ALA HB# . 51979 1 221 . 1 . 1 28 28 ALA HB3 H 1 1.543 0.019 . . . . . . . 255 ALA HB# . 51979 1 222 . 1 . 1 28 28 ALA C C 13 179.946 0.000 . . . . . . . 255 ALA C . 51979 1 223 . 1 . 1 28 28 ALA CA C 13 54.159 0.093 . . . . . . . 255 ALA CA . 51979 1 224 . 1 . 1 28 28 ALA CB C 13 18.131 0.006 . . . . . . . 255 ALA CB . 51979 1 225 . 1 . 1 28 28 ALA N N 15 121.971 0.138 . . . . . . . 255 ALA N . 51979 1 226 . 1 . 1 29 29 ALA H H 1 7.993 0.033 . . . . . . . 256 ALA H . 51979 1 227 . 1 . 1 29 29 ALA HA H 1 4.286 0.018 . . . . . . . 256 ALA HA . 51979 1 228 . 1 . 1 29 29 ALA HB1 H 1 1.533 0.020 . . . . . . . 256 ALA HB# . 51979 1 229 . 1 . 1 29 29 ALA HB2 H 1 1.533 0.020 . . . . . . . 256 ALA HB# . 51979 1 230 . 1 . 1 29 29 ALA HB3 H 1 1.533 0.020 . . . . . . . 256 ALA HB# . 51979 1 231 . 1 . 1 29 29 ALA C C 13 179.707 0.000 . . . . . . . 256 ALA C . 51979 1 232 . 1 . 1 29 29 ALA CA C 13 53.993 0.093 . . . . . . . 256 ALA CA . 51979 1 233 . 1 . 1 29 29 ALA CB C 13 18.169 0.026 . . . . . . . 256 ALA CB . 51979 1 234 . 1 . 1 29 29 ALA N N 15 121.769 0.146 . . . . . . . 256 ALA N . 51979 1 235 . 1 . 1 30 30 ALA H H 1 7.958 0.048 . . . . . . . 257 ALA H . 51979 1 236 . 1 . 1 30 30 ALA HA H 1 4.300 0.019 . . . . . . . 257 ALA HA . 51979 1 237 . 1 . 1 30 30 ALA HB1 H 1 1.542 0.019 . . . . . . . 257 ALA HB# . 51979 1 238 . 1 . 1 30 30 ALA HB2 H 1 1.542 0.019 . . . . . . . 257 ALA HB# . 51979 1 239 . 1 . 1 30 30 ALA HB3 H 1 1.542 0.019 . . . . . . . 257 ALA HB# . 51979 1 240 . 1 . 1 30 30 ALA C C 13 179.437 0.000 . . . . . . . 257 ALA C . 51979 1 241 . 1 . 1 30 30 ALA CA C 13 53.749 0.009 . . . . . . . 257 ALA CA . 51979 1 242 . 1 . 1 30 30 ALA CB C 13 18.379 0.084 . . . . . . . 257 ALA CB . 51979 1 243 . 1 . 1 30 30 ALA N N 15 121.471 0.153 . . . . . . . 257 ALA N . 51979 1 244 . 1 . 1 31 31 ALA H H 1 7.921 0.049 . . . . . . . 258 ALA H . 51979 1 245 . 1 . 1 31 31 ALA HA H 1 4.289 0.020 . . . . . . . 258 ALA HA . 51979 1 246 . 1 . 1 31 31 ALA HB1 H 1 1.536 0.018 . . . . . . . 258 ALA HB# . 51979 1 247 . 1 . 1 31 31 ALA HB2 H 1 1.536 0.018 . . . . . . . 258 ALA HB# . 51979 1 248 . 1 . 1 31 31 ALA HB3 H 1 1.536 0.018 . . . . . . . 258 ALA HB# . 51979 1 249 . 1 . 1 31 31 ALA C C 13 179.010 0.000 . . . . . . . 258 ALA C . 51979 1 250 . 1 . 1 31 31 ALA CA C 13 53.557 0.080 . . . . . . . 258 ALA CA . 51979 1 251 . 1 . 1 31 31 ALA CB C 13 18.420 0.054 . . . . . . . 258 ALA CB . 51979 1 252 . 1 . 1 31 31 ALA N N 15 121.371 0.184 . . . . . . . 258 ALA N . 51979 1 253 . 1 . 1 32 32 ALA H H 1 7.903 0.057 . . . . . . . 259 ALA H . 51979 1 254 . 1 . 1 32 32 ALA HA H 1 4.327 0.020 . . . . . . . 259 ALA HA . 51979 1 255 . 1 . 1 32 32 ALA HB1 H 1 1.532 0.016 . . . . . . . 259 ALA HB# . 51979 1 256 . 1 . 1 32 32 ALA HB2 H 1 1.532 0.016 . . . . . . . 259 ALA HB# . 51979 1 257 . 1 . 1 32 32 ALA HB3 H 1 1.532 0.016 . . . . . . . 259 ALA HB# . 51979 1 258 . 1 . 1 32 32 ALA C C 13 178.446 0.000 . . . . . . . 259 ALA C . 51979 1 259 . 1 . 1 32 32 ALA CA C 13 53.230 0.025 . . . . . . . 259 ALA CA . 51979 1 260 . 1 . 1 32 32 ALA CB C 13 18.554 0.003 . . . . . . . 259 ALA CB . 51979 1 261 . 1 . 1 32 32 ALA N N 15 121.425 0.173 . . . . . . . 259 ALA N . 51979 1 262 . 1 . 1 33 33 ALA H H 1 7.909 0.032 . . . . . . . 260 ALA H . 51979 1 263 . 1 . 1 33 33 ALA HA H 1 4.380 0.055 . . . . . . . 260 ALA HA . 51979 1 264 . 1 . 1 33 33 ALA HB1 H 1 1.524 0.023 . . . . . . . 260 ALA HB# . 51979 1 265 . 1 . 1 33 33 ALA HB2 H 1 1.524 0.023 . . . . . . . 260 ALA HB# . 51979 1 266 . 1 . 1 33 33 ALA HB3 H 1 1.524 0.023 . . . . . . . 260 ALA HB# . 51979 1 267 . 1 . 1 33 33 ALA C C 13 178.669 0.000 . . . . . . . 260 ALA C . 51979 1 268 . 1 . 1 33 33 ALA CA C 13 52.872 0.023 . . . . . . . 260 ALA CA . 51979 1 269 . 1 . 1 33 33 ALA CB C 13 19.126 0.132 . . . . . . . 260 ALA CB . 51979 1 270 . 1 . 1 33 33 ALA N N 15 121.681 0.187 . . . . . . . 260 ALA N . 51979 1 271 . 1 . 1 34 34 GLY H H 1 8.151 0.040 . . . . . . . 261 GLY H . 51979 1 272 . 1 . 1 34 34 GLY HA2 H 1 4.020 0.039 . . . . . . . 261 GLY QA . 51979 1 273 . 1 . 1 34 34 GLY HA3 H 1 4.020 0.039 . . . . . . . 261 GLY QA . 51979 1 274 . 1 . 1 34 34 GLY C C 13 174.978 0.000 . . . . . . . 261 GLY C . 51979 1 275 . 1 . 1 34 34 GLY CA C 13 45.246 0.015 . . . . . . . 261 GLY CA . 51979 1 276 . 1 . 1 34 34 GLY N N 15 107.282 0.400 . . . . . . . 261 GLY N . 51979 1 277 . 1 . 1 35 35 GLY H H 1 8.065 0.028 . . . . . . . 262 GLY H . 51979 1 278 . 1 . 1 35 35 GLY HA2 H 1 4.054 0.043 . . . . . . . 262 GLY QA . 51979 1 279 . 1 . 1 35 35 GLY HA3 H 1 4.054 0.043 . . . . . . . 262 GLY QA . 51979 1 280 . 1 . 1 35 35 GLY C C 13 174.398 0.000 . . . . . . . 262 GLY C . 51979 1 281 . 1 . 1 35 35 GLY CA C 13 45.386 0.113 . . . . . . . 262 GLY CA . 51979 1 282 . 1 . 1 35 35 GLY N N 15 108.716 0.281 . . . . . . . 262 GLY N . 51979 1 283 . 1 . 1 36 36 LEU H H 1 8.113 0.040 . . . . . . . 263 LEU H . 51979 1 284 . 1 . 1 36 36 LEU HA H 1 4.131 0.063 . . . . . . . 263 LEU HA . 51979 1 285 . 1 . 1 36 36 LEU HB2 H 1 2.147 0.000 . . . . . . . 263 LEU QB . 51979 1 286 . 1 . 1 36 36 LEU HB3 H 1 2.147 0.000 . . . . . . . 263 LEU QB . 51979 1 287 . 1 . 1 36 36 LEU HG H 1 1.704 0.000 . . . . . . . 263 LEU HG . 51979 1 288 . 1 . 1 36 36 LEU HD11 H 1 0.974 0.000 . . . . . . . 263 LEU QD1 . 51979 1 289 . 1 . 1 36 36 LEU HD12 H 1 0.974 0.000 . . . . . . . 263 LEU QD1 . 51979 1 290 . 1 . 1 36 36 LEU HD13 H 1 0.974 0.000 . . . . . . . 263 LEU QD1 . 51979 1 291 . 1 . 1 36 36 LEU HD21 H 1 0.973 0.000 . . . . . . . 263 LEU QD2 . 51979 1 292 . 1 . 1 36 36 LEU HD22 H 1 0.973 0.000 . . . . . . . 263 LEU QD2 . 51979 1 293 . 1 . 1 36 36 LEU HD23 H 1 0.973 0.000 . . . . . . . 263 LEU QD2 . 51979 1 294 . 1 . 1 36 36 LEU CA C 13 54.986 0.000 . . . . . . . 263 LEU CA . 51979 1 295 . 1 . 1 36 36 LEU CB C 13 42.424 0.000 . . . . . . . 263 LEU CB . 51979 1 296 . 1 . 1 36 36 LEU N N 15 121.657 0.107 . . . . . . . 263 LEU N . 51979 1 297 . 1 . 1 37 37 ALA H H 1 8.329 0.043 . . . . . . . 264 ALA H . 51979 1 298 . 1 . 1 37 37 ALA HA H 1 4.298 0.043 . . . . . . . 264 ALA HA . 51979 1 299 . 1 . 1 37 37 ALA HB1 H 1 1.558 0.102 . . . . . . . 264 ALA HB# . 51979 1 300 . 1 . 1 37 37 ALA HB2 H 1 1.558 0.102 . . . . . . . 264 ALA HB# . 51979 1 301 . 1 . 1 37 37 ALA HB3 H 1 1.558 0.102 . . . . . . . 264 ALA HB# . 51979 1 302 . 1 . 1 37 37 ALA C C 13 177.669 0.000 . . . . . . . 264 ALA C . 51979 1 303 . 1 . 1 37 37 ALA CA C 13 52.606 0.012 . . . . . . . 264 ALA CA . 51979 1 304 . 1 . 1 37 37 ALA CB C 13 18.682 0.314 . . . . . . . 264 ALA CB . 51979 1 305 . 1 . 1 37 37 ALA N N 15 125.720 0.171 . . . . . . . 264 ALA N . 51979 1 306 . 1 . 1 38 38 ALA H H 1 8.126 0.033 . . . . . . . 265 ALA H . 51979 1 307 . 1 . 1 38 38 ALA HA H 1 4.320 0.011 . . . . . . . 265 ALA HA . 51979 1 308 . 1 . 1 38 38 ALA HB1 H 1 1.452 0.040 . . . . . . . 265 ALA HB# . 51979 1 309 . 1 . 1 38 38 ALA HB2 H 1 1.452 0.040 . . . . . . . 265 ALA HB# . 51979 1 310 . 1 . 1 38 38 ALA HB3 H 1 1.452 0.040 . . . . . . . 265 ALA HB# . 51979 1 311 . 1 . 1 38 38 ALA C C 13 177.605 0.000 . . . . . . . 265 ALA C . 51979 1 312 . 1 . 1 38 38 ALA CA C 13 52.401 0.081 . . . . . . . 265 ALA CA . 51979 1 313 . 1 . 1 38 38 ALA CB C 13 19.148 0.040 . . . . . . . 265 ALA CB . 51979 1 314 . 1 . 1 38 38 ALA N N 15 123.012 0.152 . . . . . . . 265 ALA N . 51979 1 315 . 1 . 1 39 39 ALA H H 1 8.193 0.033 . . . . . . . 266 ALA H . 51979 1 316 . 1 . 1 39 39 ALA HA H 1 4.346 0.008 . . . . . . . 266 ALA HA . 51979 1 317 . 1 . 1 39 39 ALA HB1 H 1 1.450 0.020 . . . . . . . 266 ALA HB# . 51979 1 318 . 1 . 1 39 39 ALA HB2 H 1 1.450 0.020 . . . . . . . 266 ALA HB# . 51979 1 319 . 1 . 1 39 39 ALA HB3 H 1 1.450 0.020 . . . . . . . 266 ALA HB# . 51979 1 320 . 1 . 1 39 39 ALA C C 13 178.171 0.000 . . . . . . . 266 ALA C . 51979 1 321 . 1 . 1 39 39 ALA CA C 13 52.649 0.091 . . . . . . . 266 ALA CA . 51979 1 322 . 1 . 1 39 39 ALA CB C 13 19.228 0.107 . . . . . . . 266 ALA CB . 51979 1 323 . 1 . 1 39 39 ALA N N 15 123.206 0.192 . . . . . . . 266 ALA N . 51979 1 324 . 1 . 1 40 40 GLY H H 1 8.246 0.081 . . . . . . . 267 GLY H . 51979 1 325 . 1 . 1 40 40 GLY HA2 H 1 4.006 0.025 . . . . . . . 267 GLY QA . 51979 1 326 . 1 . 1 40 40 GLY HA3 H 1 4.006 0.025 . . . . . . . 267 GLY QA . 51979 1 327 . 1 . 1 40 40 GLY C C 13 174.288 0.000 . . . . . . . 267 GLY C . 51979 1 328 . 1 . 1 40 40 GLY CA C 13 45.208 0.043 . . . . . . . 267 GLY CA . 51979 1 329 . 1 . 1 40 40 GLY N N 15 107.809 0.241 . . . . . . . 267 GLY N . 51979 1 330 . 1 . 1 41 41 GLY H H 1 8.062 0.033 . . . . . . . 268 GLY H . 51979 1 331 . 1 . 1 41 41 GLY HA2 H 1 4.149 0.015 . . . . . . . 268 GLY QA . 51979 1 332 . 1 . 1 41 41 GLY HA3 H 1 4.149 0.015 . . . . . . . 268 GLY QA . 51979 1 333 . 1 . 1 41 41 GLY C C 13 171.944 0.000 . . . . . . . 268 GLY C . 51979 1 334 . 1 . 1 41 41 GLY N N 15 108.638 0.149 . . . . . . . 268 GLY N . 51979 1 335 . 1 . 1 42 42 PRO HA H 1 4.419 0.033 . . . . . . . 269 PRO HA . 51979 1 336 . 1 . 1 42 42 PRO HB2 H 1 2.261 0.031 . . . . . . . 269 PRO HB2 . 51979 1 337 . 1 . 1 42 42 PRO HB3 H 1 2.014 0.016 . . . . . . . 269 PRO HB3 . 51979 1 338 . 1 . 1 42 42 PRO HG2 H 1 2.108 0.000 . . . . . . . 269 PRO QG . 51979 1 339 . 1 . 1 42 42 PRO HG3 H 1 2.108 0.000 . . . . . . . 269 PRO QG . 51979 1 340 . 1 . 1 42 42 PRO HD2 H 1 3.580 0.073 . . . . . . . 269 PRO QD . 51979 1 341 . 1 . 1 42 42 PRO HD3 H 1 3.580 0.073 . . . . . . . 269 PRO QD . 51979 1 342 . 1 . 1 42 42 PRO C C 13 177.883 0.000 . . . . . . . 269 PRO C . 51979 1 343 . 1 . 1 42 42 PRO CA C 13 63.452 0.034 . . . . . . . 269 PRO CA . 51979 1 344 . 1 . 1 42 42 PRO CB C 13 31.927 0.082 . . . . . . . 269 PRO CB . 51979 1 345 . 1 . 1 42 42 PRO CG C 13 26.990 0.000 . . . . . . . 269 PRO CG . 51979 1 346 . 1 . 1 42 42 PRO CD C 13 49.638 0.000 . . . . . . . 269 PRO CD . 51979 1 347 . 1 . 1 42 42 PRO N N 15 134.055 0.000 . . . . . . . 269 PRO N . 51979 1 348 . 1 . 1 43 43 GLY H H 1 8.525 0.028 . . . . . . . 270 GLY H . 51979 1 349 . 1 . 1 43 43 GLY HA2 H 1 3.989 0.017 . . . . . . . 270 GLY QA . 51979 1 350 . 1 . 1 43 43 GLY HA3 H 1 3.989 0.017 . . . . . . . 270 GLY QA . 51979 1 351 . 1 . 1 43 43 GLY C C 13 174.264 0.000 . . . . . . . 270 GLY C . 51979 1 352 . 1 . 1 43 43 GLY CA C 13 45.364 0.052 . . . . . . . 270 GLY CA . 51979 1 353 . 1 . 1 43 43 GLY N N 15 109.587 0.178 . . . . . . . 270 GLY N . 51979 1 354 . 1 . 1 44 44 GLN H H 1 8.199 0.031 . . . . . . . 271 GLN H . 51979 1 355 . 1 . 1 44 44 GLN HA H 1 4.382 0.015 . . . . . . . 271 GLN HA . 51979 1 356 . 1 . 1 44 44 GLN HB2 H 1 2.150 0.015 . . . . . . . 271 GLN HB2 . 51979 1 357 . 1 . 1 44 44 GLN HB3 H 1 1.984 0.012 . . . . . . . 271 GLN HB3 . 51979 1 358 . 1 . 1 44 44 GLN HG2 H 1 2.366 0.021 . . . . . . . 271 GLN QG . 51979 1 359 . 1 . 1 44 44 GLN HG3 H 1 2.366 0.021 . . . . . . . 271 GLN QG . 51979 1 360 . 1 . 1 44 44 GLN CA C 13 55.832 0.070 . . . . . . . 271 GLN CA . 51979 1 361 . 1 . 1 44 44 GLN CB C 13 29.385 0.054 . . . . . . . 271 GLN CB . 51979 1 362 . 1 . 1 44 44 GLN CG C 13 33.773 0.000 . . . . . . . 271 GLN CG . 51979 1 363 . 1 . 1 44 44 GLN N N 15 119.618 0.183 . . . . . . . 271 GLN N . 51979 1 364 . 1 . 1 45 45 GLY H H 1 8.453 0.022 . . . . . . . 272 GLY H . 51979 1 365 . 1 . 1 45 45 GLY HA2 H 1 3.974 0.014 . . . . . . . 272 GLY QA . 51979 1 366 . 1 . 1 45 45 GLY HA3 H 1 3.974 0.014 . . . . . . . 272 GLY QA . 51979 1 367 . 1 . 1 45 45 GLY C C 13 173.590 0.000 . . . . . . . 272 GLY C . 51979 1 368 . 1 . 1 45 45 GLY CA C 13 45.317 0.079 . . . . . . . 272 GLY CA . 51979 1 369 . 1 . 1 45 45 GLY N N 15 110.075 0.254 . . . . . . . 272 GLY N . 51979 1 370 . 1 . 1 46 46 TRP H H 1 8.021 0.038 . . . . . . . 273 TRP H . 51979 1 371 . 1 . 1 46 46 TRP HA H 1 4.624 0.087 . . . . . . . 273 TRP HA . 51979 1 372 . 1 . 1 46 46 TRP HB2 H 1 3.309 0.046 . . . . . . . 273 TRP HB2 . 51979 1 373 . 1 . 1 46 46 TRP HB3 H 1 3.146 0.013 . . . . . . . 273 TRP HB3 . 51979 1 374 . 1 . 1 46 46 TRP C C 13 175.204 0.000 . . . . . . . 273 TRP C . 51979 1 375 . 1 . 1 46 46 TRP CA C 13 57.409 0.023 . . . . . . . 273 TRP CA . 51979 1 376 . 1 . 1 46 46 TRP CB C 13 29.797 0.002 . . . . . . . 273 TRP CB . 51979 1 377 . 1 . 1 46 46 TRP N N 15 121.105 0.115 . . . . . . . 273 TRP N . 51979 1 378 . 1 . 1 47 47 ALA H H 1 7.920 0.038 . . . . . . . 274 ALA H . 51979 1 379 . 1 . 1 47 47 ALA HA H 1 4.673 0.000 . . . . . . . 274 ALA HA . 51979 1 380 . 1 . 1 47 47 ALA HB1 H 1 1.283 0.000 . . . . . . . 274 ALA HB# . 51979 1 381 . 1 . 1 47 47 ALA HB2 H 1 1.283 0.000 . . . . . . . 274 ALA HB# . 51979 1 382 . 1 . 1 47 47 ALA HB3 H 1 1.283 0.000 . . . . . . . 274 ALA HB# . 51979 1 383 . 1 . 1 47 47 ALA C C 13 174.452 0.000 . . . . . . . 274 ALA C . 51979 1 384 . 1 . 1 47 47 ALA N N 15 127.876 0.172 . . . . . . . 274 ALA N . 51979 1 385 . 1 . 1 48 48 PRO HA H 1 4.522 0.018 . . . . . . . 275 PRO HA . 51979 1 386 . 1 . 1 48 48 PRO HB2 H 1 2.312 0.013 . . . . . . . 275 PRO HB2 . 51979 1 387 . 1 . 1 48 48 PRO HB3 H 1 2.050 0.022 . . . . . . . 275 PRO HB3 . 51979 1 388 . 1 . 1 48 48 PRO HG2 H 1 2.043 0.000 . . . . . . . 275 PRO QG . 51979 1 389 . 1 . 1 48 48 PRO HG3 H 1 2.043 0.000 . . . . . . . 275 PRO QG . 51979 1 390 . 1 . 1 48 48 PRO HD2 H 1 3.648 0.049 . . . . . . . 275 PRO QD . 51979 1 391 . 1 . 1 48 48 PRO HD3 H 1 3.648 0.049 . . . . . . . 275 PRO QD . 51979 1 392 . 1 . 1 48 48 PRO C C 13 177.361 0.000 . . . . . . . 275 PRO C . 51979 1 393 . 1 . 1 48 48 PRO CA C 13 63.205 0.023 . . . . . . . 275 PRO CA . 51979 1 394 . 1 . 1 48 48 PRO CB C 13 32.138 0.080 . . . . . . . 275 PRO CB . 51979 1 395 . 1 . 1 48 48 PRO CG C 13 26.900 0.000 . . . . . . . 275 PRO CG . 51979 1 396 . 1 . 1 48 48 PRO CD C 13 49.670 0.000 . . . . . . . 275 PRO CD . 51979 1 397 . 1 . 1 48 48 PRO N N 15 134.444 0.000 . . . . . . . 275 PRO N . 51979 1 398 . 1 . 1 49 49 GLY H H 1 8.299 0.042 . . . . . . . 276 GLY H . 51979 1 399 . 1 . 1 49 49 GLY HA2 H 1 4.140 0.029 . . . . . . . 276 GLY QA . 51979 1 400 . 1 . 1 49 49 GLY HA3 H 1 4.140 0.029 . . . . . . . 276 GLY QA . 51979 1 401 . 1 . 1 49 49 GLY C C 13 171.678 0.000 . . . . . . . 276 GLY C . 51979 1 402 . 1 . 1 49 49 GLY N N 15 109.425 0.124 . . . . . . . 276 GLY N . 51979 1 403 . 1 . 1 50 50 PRO HA H 1 4.504 0.023 . . . . . . . 277 PRO HA . 51979 1 404 . 1 . 1 50 50 PRO HB2 H 1 2.307 0.012 . . . . . . . 277 PRO HB2 . 51979 1 405 . 1 . 1 50 50 PRO HB3 H 1 2.033 0.016 . . . . . . . 277 PRO HB3 . 51979 1 406 . 1 . 1 50 50 PRO HG2 H 1 2.053 0.000 . . . . . . . 277 PRO QG . 51979 1 407 . 1 . 1 50 50 PRO HG3 H 1 2.053 0.000 . . . . . . . 277 PRO QG . 51979 1 408 . 1 . 1 50 50 PRO HD2 H 1 3.671 0.085 . . . . . . . 277 PRO QD . 51979 1 409 . 1 . 1 50 50 PRO HD3 H 1 3.671 0.085 . . . . . . . 277 PRO QD . 51979 1 410 . 1 . 1 50 50 PRO C C 13 177.177 0.000 . . . . . . . 277 PRO C . 51979 1 411 . 1 . 1 50 50 PRO CA C 13 63.200 0.109 . . . . . . . 277 PRO CA . 51979 1 412 . 1 . 1 50 50 PRO CB C 13 32.271 0.000 . . . . . . . 277 PRO CB . 51979 1 413 . 1 . 1 50 50 PRO CG C 13 27.073 0.000 . . . . . . . 277 PRO CG . 51979 1 414 . 1 . 1 50 50 PRO CD C 13 45.202 0.000 . . . . . . . 277 PRO CD . 51979 1 415 . 1 . 1 50 50 PRO N N 15 134.273 0.000 . . . . . . . 277 PRO N . 51979 1 416 . 1 . 1 51 51 GLY H H 1 8.281 0.043 . . . . . . . 278 GLY H . 51979 1 417 . 1 . 1 51 51 GLY C C 13 171.891 0.000 . . . . . . . 278 GLY C . 51979 1 418 . 1 . 1 51 51 GLY N N 15 108.794 0.198 . . . . . . . 278 GLY N . 51979 1 419 . 1 . 1 52 52 PRO HA H 1 4.480 0.012 . . . . . . . 279 PRO HA . 51979 1 420 . 1 . 1 52 52 PRO HB2 H 1 2.341 0.019 . . . . . . . 279 PRO HB2 . 51979 1 421 . 1 . 1 52 52 PRO HB3 H 1 2.005 0.018 . . . . . . . 279 PRO HB3 . 51979 1 422 . 1 . 1 52 52 PRO HG2 H 1 2.014 0.000 . . . . . . . 279 PRO QG . 51979 1 423 . 1 . 1 52 52 PRO HG3 H 1 2.014 0.000 . . . . . . . 279 PRO QG . 51979 1 424 . 1 . 1 52 52 PRO HD2 H 1 3.669 0.000 . . . . . . . 279 PRO QD . 51979 1 425 . 1 . 1 52 52 PRO HD3 H 1 3.669 0.000 . . . . . . . 279 PRO QD . 51979 1 426 . 1 . 1 52 52 PRO CA C 13 63.126 0.056 . . . . . . . 279 PRO CA . 51979 1 427 . 1 . 1 52 52 PRO CB C 13 32.123 0.098 . . . . . . . 279 PRO CB . 51979 1 428 . 1 . 1 52 52 PRO CG C 13 27.412 0.000 . . . . . . . 279 PRO CG . 51979 1 429 . 1 . 1 52 52 PRO N N 15 133.886 0.000 . . . . . . . 279 PRO N . 51979 1 430 . 1 . 1 53 53 ILE H H 1 8.376 0.022 . . . . . . . 280 ILE H . 51979 1 431 . 1 . 1 53 53 ILE HA H 1 4.346 0.100 . . . . . . . 280 ILE HA . 51979 1 432 . 1 . 1 53 53 ILE HB H 1 1.947 0.023 . . . . . . . 280 ILE HB . 51979 1 433 . 1 . 1 53 53 ILE HG12 H 1 1.587 0.016 . . . . . . . 280 ILE HG12 . 51979 1 434 . 1 . 1 53 53 ILE HG13 H 1 0.952 0.000 . . . . . . . 280 ILE HG13 . 51979 1 435 . 1 . 1 53 53 ILE HG21 H 1 1.261 0.017 . . . . . . . 280 ILE QG2 . 51979 1 436 . 1 . 1 53 53 ILE HG22 H 1 1.261 0.017 . . . . . . . 280 ILE QG2 . 51979 1 437 . 1 . 1 53 53 ILE HG23 H 1 1.261 0.017 . . . . . . . 280 ILE QG2 . 51979 1 438 . 1 . 1 53 53 ILE HD11 H 1 0.966 0.028 . . . . . . . 280 ILE QD1 . 51979 1 439 . 1 . 1 53 53 ILE HD12 H 1 0.966 0.028 . . . . . . . 280 ILE QD1 . 51979 1 440 . 1 . 1 53 53 ILE HD13 H 1 0.966 0.028 . . . . . . . 280 ILE QD1 . 51979 1 441 . 1 . 1 53 53 ILE C C 13 176.674 0.000 . . . . . . . 280 ILE C . 51979 1 442 . 1 . 1 53 53 ILE CA C 13 61.133 0.005 . . . . . . . 280 ILE CA . 51979 1 443 . 1 . 1 53 53 ILE CB C 13 38.547 0.028 . . . . . . . 280 ILE CB . 51979 1 444 . 1 . 1 53 53 ILE CG1 C 13 27.288 0.000 . . . . . . . 280 ILE CG1 . 51979 1 445 . 1 . 1 53 53 ILE CG2 C 13 17.577 0.000 . . . . . . . 280 ILE CG2 . 51979 1 446 . 1 . 1 53 53 ILE CD1 C 13 12.900 0.000 . . . . . . . 280 ILE CD1 . 51979 1 447 . 1 . 1 53 53 ILE N N 15 121.889 0.100 . . . . . . . 280 ILE N . 51979 1 448 . 1 . 1 54 54 THR H H 1 8.251 0.047 . . . . . . . 281 THR H . 51979 1 449 . 1 . 1 54 54 THR HA H 1 4.436 0.065 . . . . . . . 281 THR HA . 51979 1 450 . 1 . 1 54 54 THR HB H 1 4.279 0.024 . . . . . . . 281 THR HB . 51979 1 451 . 1 . 1 54 54 THR HG21 H 1 1.226 0.085 . . . . . . . 281 THR QG2 . 51979 1 452 . 1 . 1 54 54 THR HG22 H 1 1.226 0.085 . . . . . . . 281 THR QG2 . 51979 1 453 . 1 . 1 54 54 THR HG23 H 1 1.226 0.085 . . . . . . . 281 THR QG2 . 51979 1 454 . 1 . 1 54 54 THR C C 13 174.210 0.000 . . . . . . . 281 THR C . 51979 1 455 . 1 . 1 54 54 THR CA C 13 61.341 0.025 . . . . . . . 281 THR CA . 51979 1 456 . 1 . 1 54 54 THR CB C 13 69.870 0.047 . . . . . . . 281 THR CB . 51979 1 457 . 1 . 1 54 54 THR CG2 C 13 21.493 0.000 . . . . . . . 281 THR CG2 . 51979 1 458 . 1 . 1 54 54 THR N N 15 118.427 0.157 . . . . . . . 281 THR N . 51979 1 459 . 1 . 1 55 55 SER H H 1 8.267 0.023 . . . . . . . 282 SER H . 51979 1 460 . 1 . 1 55 55 SER HA H 1 4.533 0.032 . . . . . . . 282 SER HA . 51979 1 461 . 1 . 1 55 55 SER HB2 H 1 3.904 0.030 . . . . . . . 282 SER QB . 51979 1 462 . 1 . 1 55 55 SER HB3 H 1 3.904 0.030 . . . . . . . 282 SER QB . 51979 1 463 . 1 . 1 55 55 SER C C 13 173.825 0.000 . . . . . . . 282 SER C . 51979 1 464 . 1 . 1 55 55 SER CA C 13 57.946 0.010 . . . . . . . 282 SER CA . 51979 1 465 . 1 . 1 55 55 SER CB C 13 63.903 0.063 . . . . . . . 282 SER CB . 51979 1 466 . 1 . 1 55 55 SER N N 15 118.571 0.161 . . . . . . . 282 SER N . 51979 1 467 . 1 . 1 56 56 ILE H H 1 8.299 0.040 . . . . . . . 283 ILE H . 51979 1 468 . 1 . 1 56 56 ILE HA H 1 4.564 0.007 . . . . . . . 283 ILE HA . 51979 1 469 . 1 . 1 56 56 ILE HB H 1 1.928 0.000 . . . . . . . 283 ILE HB . 51979 1 470 . 1 . 1 56 56 ILE HG12 H 1 1.241 0.000 . . . . . . . 283 ILE HG12 . 51979 1 471 . 1 . 1 56 56 ILE HG21 H 1 1.280 0.282 . . . . . . . 283 ILE QG2 . 51979 1 472 . 1 . 1 56 56 ILE HG22 H 1 1.280 0.282 . . . . . . . 283 ILE QG2 . 51979 1 473 . 1 . 1 56 56 ILE HG23 H 1 1.280 0.282 . . . . . . . 283 ILE QG2 . 51979 1 474 . 1 . 1 56 56 ILE HD11 H 1 0.611 0.019 . . . . . . . 283 ILE QD1 . 51979 1 475 . 1 . 1 56 56 ILE HD12 H 1 0.611 0.019 . . . . . . . 283 ILE QD1 . 51979 1 476 . 1 . 1 56 56 ILE HD13 H 1 0.611 0.019 . . . . . . . 283 ILE QD1 . 51979 1 477 . 1 . 1 56 56 ILE C C 13 174.706 0.000 . . . . . . . 283 ILE C . 51979 1 478 . 1 . 1 56 56 ILE N N 15 124.345 0.152 . . . . . . . 283 ILE N . 51979 1 479 . 1 . 1 57 57 PRO HA H 1 4.480 0.023 . . . . . . . 284 PRO HA . 51979 1 480 . 1 . 1 57 57 PRO HB2 H 1 2.338 0.016 . . . . . . . 284 PRO HB2 . 51979 1 481 . 1 . 1 57 57 PRO HB3 H 1 2.052 0.018 . . . . . . . 284 PRO HB3 . 51979 1 482 . 1 . 1 57 57 PRO HG2 H 1 1.952 0.005 . . . . . . . 284 PRO QG . 51979 1 483 . 1 . 1 57 57 PRO HG3 H 1 1.952 0.005 . . . . . . . 284 PRO QG . 51979 1 484 . 1 . 1 57 57 PRO HD2 H 1 3.746 0.015 . . . . . . . 284 PRO QD . 51979 1 485 . 1 . 1 57 57 PRO HD3 H 1 3.746 0.015 . . . . . . . 284 PRO QD . 51979 1 486 . 1 . 1 57 57 PRO C C 13 176.760 0.000 . . . . . . . 284 PRO C . 51979 1 487 . 1 . 1 57 57 PRO CA C 13 63.308 0.010 . . . . . . . 284 PRO CA . 51979 1 488 . 1 . 1 57 57 PRO CB C 13 32.080 0.115 . . . . . . . 284 PRO CB . 51979 1 489 . 1 . 1 57 57 PRO CG C 13 27.266 0.000 . . . . . . . 284 PRO CG . 51979 1 490 . 1 . 1 57 57 PRO CD C 13 50.950 0.000 . . . . . . . 284 PRO CD . 51979 1 491 . 1 . 1 57 57 PRO N N 15 140.027 0.000 . . . . . . . 284 PRO N . 51979 1 492 . 1 . 1 58 58 ASP H H 1 8.417 0.039 . . . . . . . 285 ASP H . 51979 1 493 . 1 . 1 58 58 ASP HA H 1 4.620 0.013 . . . . . . . 285 ASP HA . 51979 1 494 . 1 . 1 58 58 ASP HB2 H 1 2.744 0.016 . . . . . . . 285 ASP QB . 51979 1 495 . 1 . 1 58 58 ASP HB3 H 1 2.744 0.016 . . . . . . . 285 ASP QB . 51979 1 496 . 1 . 1 58 58 ASP C C 13 176.674 0.000 . . . . . . . 285 ASP C . 51979 1 497 . 1 . 1 58 58 ASP CA C 13 54.522 0.036 . . . . . . . 285 ASP CA . 51979 1 498 . 1 . 1 58 58 ASP CB C 13 41.241 0.031 . . . . . . . 285 ASP CB . 51979 1 499 . 1 . 1 58 58 ASP N N 15 120.621 0.092 . . . . . . . 285 ASP N . 51979 1 500 . 1 . 1 59 59 SER H H 1 8.274 0.034 . . . . . . . 286 SER H . 51979 1 501 . 1 . 1 59 59 SER HA H 1 4.496 0.028 . . . . . . . 286 SER HA . 51979 1 502 . 1 . 1 59 59 SER HB2 H 1 3.906 0.093 . . . . . . . 286 SER QB . 51979 1 503 . 1 . 1 59 59 SER HB3 H 1 3.906 0.093 . . . . . . . 286 SER QB . 51979 1 504 . 1 . 1 59 59 SER C C 13 174.842 0.000 . . . . . . . 286 SER C . 51979 1 505 . 1 . 1 59 59 SER CA C 13 58.472 0.000 . . . . . . . 286 SER CA . 51979 1 506 . 1 . 1 59 59 SER CB C 13 63.686 0.025 . . . . . . . 286 SER CB . 51979 1 507 . 1 . 1 59 59 SER N N 15 115.767 0.138 . . . . . . . 286 SER N . 51979 1 508 . 1 . 1 60 60 LEU H H 1 8.331 0.032 . . . . . . . 287 LEU H . 51979 1 509 . 1 . 1 60 60 LEU HA H 1 4.456 0.028 . . . . . . . 287 LEU HA . 51979 1 510 . 1 . 1 60 60 LEU HB2 H 1 1.756 0.009 . . . . . . . 287 LEU QB . 51979 1 511 . 1 . 1 60 60 LEU HB3 H 1 1.756 0.009 . . . . . . . 287 LEU QB . 51979 1 512 . 1 . 1 60 60 LEU HG H 1 1.669 0.000 . . . . . . . 287 LEU HG . 51979 1 513 . 1 . 1 60 60 LEU HD11 H 1 0.924 0.000 . . . . . . . 287 LEU QD1 . 51979 1 514 . 1 . 1 60 60 LEU HD12 H 1 0.924 0.000 . . . . . . . 287 LEU QD1 . 51979 1 515 . 1 . 1 60 60 LEU HD13 H 1 0.924 0.000 . . . . . . . 287 LEU QD1 . 51979 1 516 . 1 . 1 60 60 LEU HD21 H 1 0.937 0.000 . . . . . . . 287 LEU QD2 . 51979 1 517 . 1 . 1 60 60 LEU HD22 H 1 0.937 0.000 . . . . . . . 287 LEU QD2 . 51979 1 518 . 1 . 1 60 60 LEU HD23 H 1 0.937 0.000 . . . . . . . 287 LEU QD2 . 51979 1 519 . 1 . 1 60 60 LEU C C 13 177.906 0.000 . . . . . . . 287 LEU C . 51979 1 520 . 1 . 1 60 60 LEU CA C 13 55.400 0.044 . . . . . . . 287 LEU CA . 51979 1 521 . 1 . 1 60 60 LEU CB C 13 42.198 0.052 . . . . . . . 287 LEU CB . 51979 1 522 . 1 . 1 60 60 LEU CG C 13 27.006 0.000 . . . . . . . 287 LEU CG . 51979 1 523 . 1 . 1 60 60 LEU CD1 C 13 24.741 0.000 . . . . . . . 287 LEU CD1 . 51979 1 524 . 1 . 1 60 60 LEU CD2 C 13 23.348 0.000 . . . . . . . 287 LEU CD2 . 51979 1 525 . 1 . 1 60 60 LEU N N 15 123.765 0.170 . . . . . . . 287 LEU N . 51979 1 526 . 1 . 1 61 61 GLY H H 1 8.329 0.031 . . . . . . . 288 GLY H . 51979 1 527 . 1 . 1 61 61 GLY HA2 H 1 4.068 0.058 . . . . . . . 288 GLY QA . 51979 1 528 . 1 . 1 61 61 GLY HA3 H 1 4.068 0.058 . . . . . . . 288 GLY QA . 51979 1 529 . 1 . 1 61 61 GLY C C 13 174.340 0.000 . . . . . . . 288 GLY C . 51979 1 530 . 1 . 1 61 61 GLY CA C 13 45.234 0.088 . . . . . . . 288 GLY CA . 51979 1 531 . 1 . 1 61 61 GLY N N 15 108.907 0.155 . . . . . . . 288 GLY N . 51979 1 532 . 1 . 1 62 62 GLY H H 1 8.095 0.029 . . . . . . . 289 GLY H . 51979 1 533 . 1 . 1 62 62 GLY HA2 H 1 4.076 0.000 . . . . . . . 289 GLY QA . 51979 1 534 . 1 . 1 62 62 GLY HA3 H 1 4.076 0.000 . . . . . . . 289 GLY QA . 51979 1 535 . 1 . 1 62 62 GLY N N 15 108.941 0.090 . . . . . . . 289 GLY N . 51979 1 536 . 1 . 1 63 63 PRO HA H 1 4.402 0.023 . . . . . . . 290 PRO HA . 51979 1 537 . 1 . 1 63 63 PRO HB2 H 1 2.187 0.018 . . . . . . . 290 PRO HB2 . 51979 1 538 . 1 . 1 63 63 PRO HB3 H 1 1.686 0.034 . . . . . . . 290 PRO HB3 . 51979 1 539 . 1 . 1 63 63 PRO HG2 H 1 1.949 0.003 . . . . . . . 290 PRO QG . 51979 1 540 . 1 . 1 63 63 PRO HG3 H 1 1.949 0.003 . . . . . . . 290 PRO QG . 51979 1 541 . 1 . 1 63 63 PRO HD2 H 1 3.541 0.000 . . . . . . . 290 PRO QD . 51979 1 542 . 1 . 1 63 63 PRO HD3 H 1 3.541 0.000 . . . . . . . 290 PRO QD . 51979 1 543 . 1 . 1 63 63 PRO C C 13 176.965 0.000 . . . . . . . 290 PRO C . 51979 1 544 . 1 . 1 63 63 PRO CA C 13 63.257 0.091 . . . . . . . 290 PRO CA . 51979 1 545 . 1 . 1 63 63 PRO CB C 13 31.745 0.229 . . . . . . . 290 PRO CB . 51979 1 546 . 1 . 1 63 63 PRO CG C 13 26.885 0.000 . . . . . . . 290 PRO CG . 51979 1 547 . 1 . 1 64 64 PHE H H 1 8.239 0.018 . . . . . . . 291 PHE H . 51979 1 548 . 1 . 1 64 64 PHE HA H 1 4.699 0.042 . . . . . . . 291 PHE HA . 51979 1 549 . 1 . 1 64 64 PHE HB2 H 1 3.283 0.018 . . . . . . . 291 PHE HB2 . 51979 1 550 . 1 . 1 64 64 PHE HB3 H 1 3.057 0.017 . . . . . . . 291 PHE HB3 . 51979 1 551 . 1 . 1 64 64 PHE C C 13 175.481 0.000 . . . . . . . 291 PHE C . 51979 1 552 . 1 . 1 64 64 PHE CA C 13 57.194 0.181 . . . . . . . 291 PHE CA . 51979 1 553 . 1 . 1 64 64 PHE CB C 13 39.100 0.034 . . . . . . . 291 PHE CB . 51979 1 554 . 1 . 1 64 64 PHE N N 15 119.274 0.358 . . . . . . . 291 PHE N . 51979 1 555 . 1 . 1 65 65 ALA H H 1 7.974 0.035 . . . . . . . 292 ALA H . 51979 1 556 . 1 . 1 65 65 ALA HA H 1 4.368 0.017 . . . . . . . 292 ALA HA . 51979 1 557 . 1 . 1 65 65 ALA HB1 H 1 1.419 0.032 . . . . . . . 292 ALA HB# . 51979 1 558 . 1 . 1 65 65 ALA HB2 H 1 1.419 0.032 . . . . . . . 292 ALA HB# . 51979 1 559 . 1 . 1 65 65 ALA HB3 H 1 1.419 0.032 . . . . . . . 292 ALA HB# . 51979 1 560 . 1 . 1 65 65 ALA C C 13 177.259 0.000 . . . . . . . 292 ALA C . 51979 1 561 . 1 . 1 65 65 ALA CA C 13 52.424 0.086 . . . . . . . 292 ALA CA . 51979 1 562 . 1 . 1 65 65 ALA CB C 13 19.423 0.007 . . . . . . . 292 ALA CB . 51979 1 563 . 1 . 1 65 65 ALA N N 15 125.111 0.125 . . . . . . . 292 ALA N . 51979 1 564 . 1 . 1 66 66 SER H H 1 8.218 0.026 . . . . . . . 293 SER H . 51979 1 565 . 1 . 1 66 66 SER HA H 1 4.510 0.081 . . . . . . . 293 SER HA . 51979 1 566 . 1 . 1 66 66 SER HB2 H 1 3.905 0.014 . . . . . . . 293 SER QB . 51979 1 567 . 1 . 1 66 66 SER HB3 H 1 3.905 0.014 . . . . . . . 293 SER QB . 51979 1 568 . 1 . 1 66 66 SER CA C 13 58.162 0.000 . . . . . . . 293 SER CA . 51979 1 569 . 1 . 1 66 66 SER CB C 13 63.871 0.073 . . . . . . . 293 SER CB . 51979 1 570 . 1 . 1 66 66 SER N N 15 115.342 0.197 . . . . . . . 293 SER N . 51979 1 571 . 1 . 1 67 67 VAL H H 1 8.200 0.003 . . . . . . . 294 VAL H . 51979 1 572 . 1 . 1 67 67 VAL HA H 1 4.215 0.043 . . . . . . . 294 VAL HA . 51979 1 573 . 1 . 1 67 67 VAL HB H 1 2.169 0.000 . . . . . . . 294 VAL HB . 51979 1 574 . 1 . 1 67 67 VAL HG11 H 1 0.966 0.008 . . . . . . . 294 VAL QG1 . 51979 1 575 . 1 . 1 67 67 VAL HG12 H 1 0.966 0.008 . . . . . . . 294 VAL QG1 . 51979 1 576 . 1 . 1 67 67 VAL HG13 H 1 0.966 0.008 . . . . . . . 294 VAL QG1 . 51979 1 577 . 1 . 1 67 67 VAL HG21 H 1 0.975 0.000 . . . . . . . 294 VAL QG2 . 51979 1 578 . 1 . 1 67 67 VAL HG22 H 1 0.975 0.000 . . . . . . . 294 VAL QG2 . 51979 1 579 . 1 . 1 67 67 VAL HG23 H 1 0.975 0.000 . . . . . . . 294 VAL QG2 . 51979 1 580 . 1 . 1 67 67 VAL C C 13 175.142 0.000 . . . . . . . 294 VAL C . 51979 1 581 . 1 . 1 67 67 VAL CA C 13 62.198 0.179 . . . . . . . 294 VAL CA . 51979 1 582 . 1 . 1 67 67 VAL CB C 13 32.709 0.058 . . . . . . . 294 VAL CB . 51979 1 583 . 1 . 1 67 67 VAL CG1 C 13 21.281 0.000 . . . . . . . 294 VAL CG1 . 51979 1 584 . 1 . 1 67 67 VAL CG2 C 13 20.036 0.000 . . . . . . . 294 VAL CG2 . 51979 1 585 . 1 . 1 67 67 VAL N N 15 122.238 0.149 . . . . . . . 294 VAL N . 51979 1 586 . 1 . 1 68 68 LEU H H 1 7.885 0.025 . . . . . . . 295 LEU H . 51979 1 587 . 1 . 1 68 68 LEU HA H 1 4.580 0.000 . . . . . . . 295 LEU HA . 51979 1 588 . 1 . 1 68 68 LEU HB2 H 1 1.729 0.000 . . . . . . . 295 LEU QB . 51979 1 589 . 1 . 1 68 68 LEU HB3 H 1 1.729 0.000 . . . . . . . 295 LEU QB . 51979 1 590 . 1 . 1 68 68 LEU CA C 13 54.514 0.043 . . . . . . . 295 LEU CA . 51979 1 591 . 1 . 1 68 68 LEU CB C 13 41.243 0.048 . . . . . . . 295 LEU CB . 51979 1 592 . 1 . 1 69 69 SER H H 1 8.239 0.025 . . . . . . . 296 SER H . 51979 1 593 . 1 . 1 69 69 SER HA H 1 4.542 0.065 . . . . . . . 296 SER HA . 51979 1 594 . 1 . 1 69 69 SER HB2 H 1 3.854 0.033 . . . . . . . 296 SER QB . 51979 1 595 . 1 . 1 69 69 SER HB3 H 1 3.854 0.033 . . . . . . . 296 SER QB . 51979 1 596 . 1 . 1 69 69 SER CA C 13 55.030 0.000 . . . . . . . 296 SER CA . 51979 1 597 . 1 . 1 69 69 SER CB C 13 63.036 0.000 . . . . . . . 296 SER CB . 51979 1 598 . 1 . 1 69 69 SER N N 15 115.764 0.128 . . . . . . . 296 SER N . 51979 1 599 . 1 . 1 70 70 SER H H 1 8.294 0.003 . . . . . . . 297 SER H . 51979 1 600 . 1 . 1 70 70 SER N N 15 117.318 0.000 . . . . . . . 297 SER N . 51979 1 601 . 1 . 1 71 71 LEU H H 1 8.019 0.000 . . . . . . . 298 LEU H . 51979 1 602 . 1 . 1 71 71 LEU HA H 1 4.367 0.000 . . . . . . . 298 LEU HA . 51979 1 603 . 1 . 1 71 71 LEU HB2 H 1 1.661 0.000 . . . . . . . 298 LEU QB . 51979 1 604 . 1 . 1 71 71 LEU HB3 H 1 1.661 0.000 . . . . . . . 298 LEU QB . 51979 1 605 . 1 . 1 71 71 LEU HG H 1 1.681 0.000 . . . . . . . 298 LEU HG . 51979 1 606 . 1 . 1 71 71 LEU CA C 13 55.481 0.041 . . . . . . . 298 LEU CA . 51979 1 607 . 1 . 1 71 71 LEU CB C 13 45.152 0.000 . . . . . . . 298 LEU CB . 51979 1 608 . 1 . 1 71 71 LEU N N 15 122.960 0.000 . . . . . . . 298 LEU N . 51979 1 609 . 1 . 1 72 72 GLN H H 1 8.149 0.002 . . . . . . . 299 GLN H . 51979 1 610 . 1 . 1 72 72 GLN HA H 1 4.481 0.000 . . . . . . . 299 GLN HA . 51979 1 611 . 1 . 1 72 72 GLN N N 15 120.219 0.097 . . . . . . . 299 GLN N . 51979 1 612 . 1 . 1 73 73 ARG H H 1 8.356 0.002 . . . . . . . 300 ARG H . 51979 1 613 . 1 . 1 73 73 ARG HA H 1 4.479 0.000 . . . . . . . 300 ARG HA . 51979 1 614 . 1 . 1 73 73 ARG HB2 H 1 1.756 0.000 . . . . . . . 300 ARG QB . 51979 1 615 . 1 . 1 73 73 ARG HB3 H 1 1.756 0.000 . . . . . . . 300 ARG QB . 51979 1 616 . 1 . 1 73 73 ARG HD2 H 1 3.389 0.000 . . . . . . . 300 ARG QD . 51979 1 617 . 1 . 1 73 73 ARG HD3 H 1 3.389 0.000 . . . . . . . 300 ARG QD . 51979 1 618 . 1 . 1 73 73 ARG N N 15 123.629 0.000 . . . . . . . 300 ARG N . 51979 1 619 . 1 . 1 76 76 GLY HA2 H 1 4.037 0.000 . . . . . . . 303 GLY QA . 51979 1 620 . 1 . 1 76 76 GLY HA3 H 1 4.037 0.000 . . . . . . . 303 GLY QA . 51979 1 621 . 1 . 1 76 76 GLY CA C 13 45.561 0.000 . . . . . . . 303 GLY CA . 51979 1 622 . 1 . 1 77 77 ALA H H 1 8.019 0.010 . . . . . . . 304 ALA H . 51979 1 623 . 1 . 1 77 77 ALA HA H 1 4.397 0.000 . . . . . . . 304 ALA HA . 51979 1 624 . 1 . 1 77 77 ALA HB1 H 1 1.643 0.000 . . . . . . . 304 ALA HB# . 51979 1 625 . 1 . 1 77 77 ALA HB2 H 1 1.643 0.000 . . . . . . . 304 ALA HB# . 51979 1 626 . 1 . 1 77 77 ALA HB3 H 1 1.643 0.000 . . . . . . . 304 ALA HB# . 51979 1 627 . 1 . 1 77 77 ALA CA C 13 55.314 0.000 . . . . . . . 304 ALA CA . 51979 1 628 . 1 . 1 77 77 ALA CB C 13 19.071 0.008 . . . . . . . 304 ALA CB . 51979 1 629 . 1 . 1 77 77 ALA N N 15 124.141 0.046 . . . . . . . 304 ALA N . 51979 1 630 . 1 . 1 78 78 LYS H H 1 8.332 0.003 . . . . . . . 305 LYS H . 51979 1 631 . 1 . 1 78 78 LYS CB C 13 32.941 0.000 . . . . . . . 305 LYS CB . 51979 1 632 . 1 . 1 78 78 LYS N N 15 121.317 0.151 . . . . . . . 305 LYS N . 51979 1 633 . 1 . 1 79 79 ALA H H 1 8.188 0.000 . . . . . . . 306 ALA H . 51979 1 stop_ save_