data_18516 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18516 _Entry.Title ; 1H, 13C and 15N backbone NMR reassignment of the third PDZ domain of PSD95 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-06-12 _Entry.Accession_date 2012-06-12 _Entry.Last_release_date 2014-04-22 _Entry.Original_release_date 2014-04-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 'Adela M.' Candel . . . 18516 2 Javier Murciano-Calles . . . 18516 3 'Jose C.' Martinez . . . 18516 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'University of Granada' . 18516 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18516 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 284 18516 '15N chemical shifts' 101 18516 '1H chemical shifts' 109 18516 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 . . 2014-04-22 2012-06-12 original author . 18516 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18516 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24587199 _Citation.Full_citation . _Citation.Title 'Post-translational modifications modulate ligand recognition by the third PDZ domain of the MAGUK protein PSD-95.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'PLoS ONE' _Citation.Journal_name_full 'PloS one' _Citation.Journal_volume 9 _Citation.Journal_issue 2 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first e90030 _Citation.Page_last e90030 _Citation.Year 2014 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Javier Murciano-Calles . . . 18516 1 2 Carles Corbi-Verge . . . 18516 1 3 Adela Candel . M. . 18516 1 4 Irene Luque . . . 18516 1 5 Jose Martinez . C. . 18516 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18516 _Assembly.ID 1 _Assembly.Name PSD95 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 PDZ3 1 $PDZ3 A . yes native no no . . . 18516 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PDZ3 _Entity.Sf_category entity _Entity.Sf_framecode PDZ3 _Entity.Entry_ID 18516 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PDZ3 _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 ; GLGEEDIPREPRRIVIHRGS TGLGFNIVGGEDGEGIFISF ILAGGPADLSGELRKGDQIL SVNGVDLRNASHEQAAIALK NAGQTVTIIAQYKPEEYSRF EAK ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 103 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1BE9 . "The Third Pdz Domain From The Synaptic Protein Psd-95 In Complex With A C-Terminal Peptide Derived From Cript." . . . . . 99.03 119 98.04 99.02 1.15e-63 . . . . 18516 1 2 no PDB 1BFE . "The Third Pdz Domain From The Synaptic Protein Psd-95" . . . . . 99.03 119 98.04 99.02 1.15e-63 . . . . 18516 1 3 no PDB 1TP3 . "Pdz3 Domain Of Psd-95 Protein Complexed With Kketpv Peptide Ligand" . . . . . 99.03 119 99.02 99.02 6.54e-64 . . . . 18516 1 4 no PDB 1TP5 . "Crystal Structure Of Pdz3 Domain Of Psd-95 Protein Complexed With A Peptide Ligand Kketwv" . . . . . 99.03 119 99.02 99.02 6.54e-64 . . . . 18516 1 5 no PDB 1TQ3 . "Higher Resolution Crystal Structure Of The Third Pdz Domain Of Post Synaptic Psd-95 Protein" . . . . . 99.03 119 99.02 99.02 6.54e-64 . . . . 18516 1 6 no PDB 3I4W . "Crystal Structure Of The Third Pdz Domain Of Psd-95" . . . . . 100.00 104 99.03 99.03 1.84e-64 . . . . 18516 1 7 no PDB 3K82 . "Crystal Structure Of The Third Pdz Domain Of Psd-95" . . . . . 95.15 98 98.98 98.98 6.76e-61 . . . . 18516 1 8 no REF XP_005669278 . "PREDICTED: disks large homolog 4-like [Sus scrofa]" . . . . . 99.03 174 100.00 100.00 3.81e-65 . . . . 18516 1 9 no REF XP_008122573 . "PREDICTED: disks large homolog 4 [Anolis carolinensis]" . . . . . 99.03 501 97.06 100.00 3.84e-60 . . . . 18516 1 10 no REF XP_012511057 . "PREDICTED: disks large homolog 4 [Propithecus coquereli]" . . . . . 99.03 524 100.00 100.00 4.80e-61 . . . . 18516 1 11 no REF XP_012868584 . "PREDICTED: disks large homolog 4 [Dipodomys ordii]" . . . . . 99.03 624 100.00 100.00 2.99e-60 . . . . 18516 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 301 GLY . 18516 1 2 302 LEU . 18516 1 3 303 GLY . 18516 1 4 304 GLU . 18516 1 5 305 GLU . 18516 1 6 306 ASP . 18516 1 7 307 ILE . 18516 1 8 308 PRO . 18516 1 9 309 ARG . 18516 1 10 310 GLU . 18516 1 11 311 PRO . 18516 1 12 312 ARG . 18516 1 13 313 ARG . 18516 1 14 314 ILE . 18516 1 15 315 VAL . 18516 1 16 316 ILE . 18516 1 17 317 HIS . 18516 1 18 318 ARG . 18516 1 19 319 GLY . 18516 1 20 320 SER . 18516 1 21 321 THR . 18516 1 22 322 GLY . 18516 1 23 323 LEU . 18516 1 24 324 GLY . 18516 1 25 325 PHE . 18516 1 26 326 ASN . 18516 1 27 327 ILE . 18516 1 28 328 VAL . 18516 1 29 329 GLY . 18516 1 30 330 GLY . 18516 1 31 331 GLU . 18516 1 32 332 ASP . 18516 1 33 333 GLY . 18516 1 34 334 GLU . 18516 1 35 335 GLY . 18516 1 36 336 ILE . 18516 1 37 337 PHE . 18516 1 38 338 ILE . 18516 1 39 339 SER . 18516 1 40 340 PHE . 18516 1 41 341 ILE . 18516 1 42 342 LEU . 18516 1 43 343 ALA . 18516 1 44 344 GLY . 18516 1 45 345 GLY . 18516 1 46 346 PRO . 18516 1 47 347 ALA . 18516 1 48 348 ASP . 18516 1 49 349 LEU . 18516 1 50 350 SER . 18516 1 51 351 GLY . 18516 1 52 352 GLU . 18516 1 53 353 LEU . 18516 1 54 354 ARG . 18516 1 55 355 LYS . 18516 1 56 356 GLY . 18516 1 57 357 ASP . 18516 1 58 358 GLN . 18516 1 59 359 ILE . 18516 1 60 360 LEU . 18516 1 61 361 SER . 18516 1 62 362 VAL . 18516 1 63 363 ASN . 18516 1 64 364 GLY . 18516 1 65 365 VAL . 18516 1 66 366 ASP . 18516 1 67 367 LEU . 18516 1 68 368 ARG . 18516 1 69 369 ASN . 18516 1 70 370 ALA . 18516 1 71 371 SER . 18516 1 72 372 HIS . 18516 1 73 373 GLU . 18516 1 74 374 GLN . 18516 1 75 375 ALA . 18516 1 76 376 ALA . 18516 1 77 377 ILE . 18516 1 78 378 ALA . 18516 1 79 379 LEU . 18516 1 80 380 LYS . 18516 1 81 381 ASN . 18516 1 82 382 ALA . 18516 1 83 383 GLY . 18516 1 84 384 GLN . 18516 1 85 385 THR . 18516 1 86 386 VAL . 18516 1 87 387 THR . 18516 1 88 388 ILE . 18516 1 89 389 ILE . 18516 1 90 390 ALA . 18516 1 91 391 GLN . 18516 1 92 392 TYR . 18516 1 93 393 LYS . 18516 1 94 394 PRO . 18516 1 95 395 GLU . 18516 1 96 396 GLU . 18516 1 97 397 TYR . 18516 1 98 398 SER . 18516 1 99 399 ARG . 18516 1 100 400 PHE . 18516 1 101 401 GLU . 18516 1 102 402 ALA . 18516 1 103 403 LYS . 18516 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 18516 1 . LEU 2 2 18516 1 . GLY 3 3 18516 1 . GLU 4 4 18516 1 . GLU 5 5 18516 1 . ASP 6 6 18516 1 . ILE 7 7 18516 1 . PRO 8 8 18516 1 . ARG 9 9 18516 1 . GLU 10 10 18516 1 . PRO 11 11 18516 1 . ARG 12 12 18516 1 . ARG 13 13 18516 1 . ILE 14 14 18516 1 . VAL 15 15 18516 1 . ILE 16 16 18516 1 . HIS 17 17 18516 1 . ARG 18 18 18516 1 . GLY 19 19 18516 1 . SER 20 20 18516 1 . THR 21 21 18516 1 . GLY 22 22 18516 1 . LEU 23 23 18516 1 . GLY 24 24 18516 1 . PHE 25 25 18516 1 . ASN 26 26 18516 1 . ILE 27 27 18516 1 . VAL 28 28 18516 1 . GLY 29 29 18516 1 . GLY 30 30 18516 1 . GLU 31 31 18516 1 . ASP 32 32 18516 1 . GLY 33 33 18516 1 . GLU 34 34 18516 1 . GLY 35 35 18516 1 . ILE 36 36 18516 1 . PHE 37 37 18516 1 . ILE 38 38 18516 1 . SER 39 39 18516 1 . PHE 40 40 18516 1 . ILE 41 41 18516 1 . LEU 42 42 18516 1 . ALA 43 43 18516 1 . GLY 44 44 18516 1 . GLY 45 45 18516 1 . PRO 46 46 18516 1 . ALA 47 47 18516 1 . ASP 48 48 18516 1 . LEU 49 49 18516 1 . SER 50 50 18516 1 . GLY 51 51 18516 1 . GLU 52 52 18516 1 . LEU 53 53 18516 1 . ARG 54 54 18516 1 . LYS 55 55 18516 1 . GLY 56 56 18516 1 . ASP 57 57 18516 1 . GLN 58 58 18516 1 . ILE 59 59 18516 1 . LEU 60 60 18516 1 . SER 61 61 18516 1 . VAL 62 62 18516 1 . ASN 63 63 18516 1 . GLY 64 64 18516 1 . VAL 65 65 18516 1 . ASP 66 66 18516 1 . LEU 67 67 18516 1 . ARG 68 68 18516 1 . ASN 69 69 18516 1 . ALA 70 70 18516 1 . SER 71 71 18516 1 . HIS 72 72 18516 1 . GLU 73 73 18516 1 . GLN 74 74 18516 1 . ALA 75 75 18516 1 . ALA 76 76 18516 1 . ILE 77 77 18516 1 . ALA 78 78 18516 1 . LEU 79 79 18516 1 . LYS 80 80 18516 1 . ASN 81 81 18516 1 . ALA 82 82 18516 1 . GLY 83 83 18516 1 . GLN 84 84 18516 1 . THR 85 85 18516 1 . VAL 86 86 18516 1 . THR 87 87 18516 1 . ILE 88 88 18516 1 . ILE 89 89 18516 1 . ALA 90 90 18516 1 . GLN 91 91 18516 1 . TYR 92 92 18516 1 . LYS 93 93 18516 1 . PRO 94 94 18516 1 . GLU 95 95 18516 1 . GLU 96 96 18516 1 . TYR 97 97 18516 1 . SER 98 98 18516 1 . ARG 99 99 18516 1 . PHE 100 100 18516 1 . GLU 101 101 18516 1 . ALA 102 102 18516 1 . LYS 103 103 18516 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 18516 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $PDZ3 . 9606 organism . 'Homo sapiens' Humans . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 18516 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 18516 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $PDZ3 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pBAT4 . . . . . . 18516 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18516 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 PDZ3 '[U-95% 13C; U-95% 15N]' . . 1 $PDZ3 . . 1 . . mM . . . . 18516 1 2 H2O '[U-95% 13C; U-95% 15N]' . . . . . . 90 . . % . . . . 18516 1 3 D2O '[U-95% 13C; U-95% 15N]' . . . . . . 10 . . % . . . . 18516 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 18516 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 50 . mM 18516 1 pH 7.5 . pH 18516 1 pressure 1 . atm 18516 1 temperature 273 . K 18516 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 18516 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 18516 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 18516 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18516 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18516 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Varian INOVA . 600 . . . 18516 1 stop_ save_ ############################# # NMR applied experiments # ############################# save_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list _Experiment_list.Entry_ID 18516 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18516 1 2 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18516 1 3 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18516 1 4 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18516 1 5 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18516 1 6 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18516 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 18516 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 water 'methyl carbon' . . . . ppm 4.77 na direct 1 . . . . . . . . . 18516 1 H 1 water protons . . . . ppm 4.77 na direct 1 . . . . . . . . . 18516 1 N 15 water nitrogen . . . . ppm 4.77 na direct 1 . . . . . . . . . 18516 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18516 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18516 1 2 '3D HNCO' . . . 18516 1 3 '3D HNCA' . . . 18516 1 4 '3D HNCACB' . . . 18516 1 5 '3D HN(CO)CA' . . . 18516 1 6 '3D CBCA(CO)NH' . . . 18516 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 2 2 LEU CA C 13 55.728 0.000 . 1 . . . . 302 LEU CA . 18516 1 2 . 1 1 2 2 LEU CB C 13 42.446 0.000 . 1 . . . . 302 LEU CB . 18516 1 3 . 1 1 3 3 GLY H H 1 8.756 0.001 . 1 . . . . 303 GLY HN . 18516 1 4 . 1 1 3 3 GLY C C 13 176.156 0.000 . 1 . . . . 303 GLY CO . 18516 1 5 . 1 1 3 3 GLY CA C 13 45.294 0.009 . 1 . . . . 303 GLY CA . 18516 1 6 . 1 1 3 3 GLY N N 15 110.740 0.005 . 1 . . . . 303 GLY N . 18516 1 7 . 1 1 4 4 GLU H H 1 8.269 0.016 . 1 . . . . 304 GLU HN . 18516 1 8 . 1 1 4 4 GLU C C 13 176.998 0.000 . 1 . . . . 304 GLU CO . 18516 1 9 . 1 1 4 4 GLU CA C 13 56.940 0.000 . 1 . . . . 304 GLU CA . 18516 1 10 . 1 1 4 4 GLU CB C 13 30.220 0.000 . 1 . . . . 304 GLU CB . 18516 1 11 . 1 1 4 4 GLU N N 15 120.585 0.151 . 1 . . . . 304 GLU N . 18516 1 12 . 1 1 5 5 GLU H H 1 8.642 0.004 . 1 . . . . 305 GLU HN . 18516 1 13 . 1 1 5 5 GLU C C 13 174.491 0.000 . 1 . . . . 305 GLU CO . 18516 1 14 . 1 1 5 5 GLU CA C 13 56.959 0.002 . 1 . . . . 305 GLU CA . 18516 1 15 . 1 1 5 5 GLU CB C 13 30.191 0.015 . 1 . . . . 305 GLU CB . 18516 1 16 . 1 1 5 5 GLU N N 15 120.695 0.070 . 1 . . . . 305 GLU N . 18516 1 17 . 1 1 6 6 ASP H H 1 8.296 0.002 . 1 . . . . 306 ASP HN . 18516 1 18 . 1 1 6 6 ASP C C 13 175.524 0.000 . 1 . . . . 306 ASP CO . 18516 1 19 . 1 1 6 6 ASP CA C 13 54.066 0.001 . 1 . . . . 306 ASP CA . 18516 1 20 . 1 1 6 6 ASP CB C 13 41.239 0.010 . 1 . . . . 306 ASP CB . 18516 1 21 . 1 1 6 6 ASP N N 15 120.750 0.085 . 1 . . . . 306 ASP N . 18516 1 22 . 1 1 7 7 ILE H H 1 7.707 0.003 . 1 . . . . 307 ILE HN . 18516 1 23 . 1 1 7 7 ILE CA C 13 58.424 0.000 . 1 . . . . 307 ILE CA . 18516 1 24 . 1 1 7 7 ILE CB C 13 39.028 0.000 . 1 . . . . 307 ILE CB . 18516 1 25 . 1 1 7 7 ILE N N 15 123.116 0.004 . 1 . . . . 307 ILE N . 18516 1 26 . 1 1 8 8 PRO C C 13 177.778 0.000 . 1 . . . . 308 PRO CO . 18516 1 27 . 1 1 8 8 PRO CA C 13 63.310 0.000 . 1 . . . . 308 PRO CA . 18516 1 28 . 1 1 8 8 PRO CB C 13 32.756 0.000 . 1 . . . . 308 PRO CB . 18516 1 29 . 1 1 9 9 ARG H H 1 8.910 0.003 . 1 . . . . 309 ARG HN . 18516 1 30 . 1 1 9 9 ARG C C 13 176.694 0.000 . 1 . . . . 309 ARG CO . 18516 1 31 . 1 1 9 9 ARG CA C 13 55.205 0.000 . 1 . . . . 309 ARG CA . 18516 1 32 . 1 1 9 9 ARG CB C 13 30.546 0.015 . 1 . . . . 309 ARG CB . 18516 1 33 . 1 1 9 9 ARG N N 15 119.925 0.038 . 1 . . . . 309 ARG N . 18516 1 34 . 1 1 10 10 GLU H H 1 7.737 0.009 . 1 . . . . 310 GLU HN . 18516 1 35 . 1 1 10 10 GLU C C 13 174.158 0.000 . 1 . . . . 310 GLU CO . 18516 1 36 . 1 1 10 10 GLU CA C 13 55.424 0.000 . 1 . . . . 310 GLU CA . 18516 1 37 . 1 1 10 10 GLU CB C 13 28.221 0.000 . 1 . . . . 310 GLU CB . 18516 1 38 . 1 1 10 10 GLU N N 15 119.895 0.022 . 1 . . . . 310 GLU N . 18516 1 39 . 1 1 11 11 PRO C C 13 176.002 0.000 . 1 . . . . 311 PRO CO . 18516 1 40 . 1 1 11 11 PRO CA C 13 63.316 0.000 . 1 . . . . 311 PRO CA . 18516 1 41 . 1 1 11 11 PRO CB C 13 31.475 0.000 . 1 . . . . 311 PRO CB . 18516 1 42 . 1 1 12 12 ARG H H 1 9.409 0.003 . 1 . . . . 312 ARG HN . 18516 1 43 . 1 1 12 12 ARG C C 13 172.886 0.000 . 1 . . . . 312 ARG CO . 18516 1 44 . 1 1 12 12 ARG CA C 13 54.475 0.038 . 1 . . . . 312 ARG CA . 18516 1 45 . 1 1 12 12 ARG CB C 13 31.910 0.022 . 1 . . . . 312 ARG CB . 18516 1 46 . 1 1 12 12 ARG N N 15 122.618 0.018 . 1 . . . . 312 ARG N . 18516 1 47 . 1 1 13 13 ARG H H 1 8.417 0.004 . 1 . . . . 313 ARG HN . 18516 1 48 . 1 1 13 13 ARG C C 13 175.515 0.000 . 1 . . . . 313 ARG CO . 18516 1 49 . 1 1 13 13 ARG CA C 13 55.280 0.000 . 1 . . . . 313 ARG CA . 18516 1 50 . 1 1 13 13 ARG CB C 13 31.815 0.000 . 1 . . . . 313 ARG CB . 18516 1 51 . 1 1 13 13 ARG N N 15 122.444 0.047 . 1 . . . . 313 ARG N . 18516 1 52 . 1 1 14 14 ILE H H 1 9.557 0.002 . 1 . . . . 314 ILE HN . 18516 1 53 . 1 1 14 14 ILE C C 13 173.455 0.000 . 1 . . . . 314 ILE CO . 18516 1 54 . 1 1 14 14 ILE CA C 13 61.094 0.010 . 1 . . . . 314 ILE CA . 18516 1 55 . 1 1 14 14 ILE CB C 13 42.761 0.050 . 1 . . . . 314 ILE CB . 18516 1 56 . 1 1 14 14 ILE N N 15 130.954 0.012 . 1 . . . . 314 ILE N . 18516 1 57 . 1 1 15 15 VAL H H 1 8.657 0.001 . 1 . . . . 315 VAL HN . 18516 1 58 . 1 1 15 15 VAL C C 13 175.850 0.000 . 1 . . . . 315 VAL CO . 18516 1 59 . 1 1 15 15 VAL CA C 13 61.245 0.058 . 1 . . . . 315 VAL CA . 18516 1 60 . 1 1 15 15 VAL CB C 13 33.014 0.016 . 1 . . . . 315 VAL CB . 18516 1 61 . 1 1 15 15 VAL N N 15 127.728 0.016 . 1 . . . . 315 VAL N . 18516 1 62 . 1 1 16 16 ILE H H 1 8.993 0.001 . 1 . . . . 316 ILE HN . 18516 1 63 . 1 1 16 16 ILE C C 13 173.539 0.000 . 1 . . . . 316 ILE CO . 18516 1 64 . 1 1 16 16 ILE CA C 13 58.504 0.053 . 1 . . . . 316 ILE CA . 18516 1 65 . 1 1 16 16 ILE CB C 13 41.501 0.006 . 1 . . . . 316 ILE CB . 18516 1 66 . 1 1 16 16 ILE N N 15 126.002 0.010 . 1 . . . . 316 ILE N . 18516 1 67 . 1 1 17 17 HIS H H 1 8.540 0.002 . 1 . . . . 317 HIS HN . 18516 1 68 . 1 1 17 17 HIS C C 13 175.030 0.000 . 1 . . . . 317 HIS CO . 18516 1 69 . 1 1 17 17 HIS CA C 13 54.597 0.049 . 1 . . . . 317 HIS CA . 18516 1 70 . 1 1 17 17 HIS CB C 13 30.693 0.034 . 1 . . . . 317 HIS CB . 18516 1 71 . 1 1 17 17 HIS N N 15 125.268 0.010 . 1 . . . . 317 HIS N . 18516 1 72 . 1 1 18 18 ARG H H 1 8.810 0.001 . 1 . . . . 318 ARG HN . 18516 1 73 . 1 1 18 18 ARG C C 13 176.039 0.000 . 1 . . . . 318 ARG CO . 18516 1 74 . 1 1 18 18 ARG CA C 13 57.689 0.032 . 1 . . . . 318 ARG CA . 18516 1 75 . 1 1 18 18 ARG CB C 13 31.787 0.213 . 1 . . . . 318 ARG CB . 18516 1 76 . 1 1 18 18 ARG N N 15 124.939 0.021 . 1 . . . . 318 ARG N . 18516 1 77 . 1 1 19 19 GLY H H 1 7.787 0.001 . 1 . . . . 319 GLY HN . 18516 1 78 . 1 1 19 19 GLY CA C 13 44.612 0.000 . 1 . . . . 319 GLY CA . 18516 1 79 . 1 1 19 19 GLY N N 15 112.669 0.009 . 1 . . . . 319 GLY N . 18516 1 80 . 1 1 21 21 THR C C 13 174.657 0.000 . 1 . . . . 321 THR CO . 18516 1 81 . 1 1 21 21 THR CA C 13 65.006 4.198 . 1 . . . . 321 THR CA . 18516 1 82 . 1 1 21 21 THR CB C 13 0.000 0.000 . 1 . . . . 321 THR CB . 18516 1 83 . 1 1 22 22 GLY H H 1 7.774 0.002 . 1 . . . . 322 GLY HN . 18516 1 84 . 1 1 22 22 GLY CA C 13 44.969 0.000 . 1 . . . . 322 GLY CA . 18516 1 85 . 1 1 22 22 GLY N N 15 109.390 0.038 . 1 . . . . 322 GLY N . 18516 1 86 . 1 1 23 23 LEU C C 13 176.969 0.000 . 1 . . . . 323 LEU CO . 18516 1 87 . 1 1 23 23 LEU CA C 13 55.559 0.000 . 1 . . . . 323 LEU CA . 18516 1 88 . 1 1 23 23 LEU CB C 13 42.660 0.000 . 1 . . . . 323 LEU CB . 18516 1 89 . 1 1 24 24 GLY H H 1 8.448 0.003 . 1 . . . . 324 GLY HN . 18516 1 90 . 1 1 24 24 GLY C C 13 175.356 0.000 . 1 . . . . 324 GLY CO . 18516 1 91 . 1 1 24 24 GLY CA C 13 46.246 0.022 . 1 . . . . 324 GLY CA . 18516 1 92 . 1 1 24 24 GLY N N 15 102.599 0.014 . 1 . . . . 324 GLY N . 18516 1 93 . 1 1 25 25 PHE H H 1 7.171 0.000 . 1 . . . . 325 PHE HN . 18516 1 94 . 1 1 25 25 PHE C C 13 172.518 0.000 . 1 . . . . 325 PHE CO . 18516 1 95 . 1 1 25 25 PHE CA C 13 56.190 0.012 . 1 . . . . 325 PHE CA . 18516 1 96 . 1 1 25 25 PHE CB C 13 41.382 0.011 . 1 . . . . 325 PHE CB . 18516 1 97 . 1 1 25 25 PHE N N 15 114.856 0.005 . 1 . . . . 325 PHE N . 18516 1 98 . 1 1 26 26 ASN H H 1 8.758 0.001 . 1 . . . . 326 ASN HN . 18516 1 99 . 1 1 26 26 ASN HD21 H 1 7.341 0.000 . 1 . . . . 326 ASN HD21 . 18516 1 100 . 1 1 26 26 ASN HD22 H 1 6.813 0.000 . 1 . . . . 326 ASN HD22 . 18516 1 101 . 1 1 26 26 ASN C C 13 174.627 0.000 . 1 . . . . 326 ASN CO . 18516 1 102 . 1 1 26 26 ASN CA C 13 51.206 0.029 . 1 . . . . 326 ASN CA . 18516 1 103 . 1 1 26 26 ASN CB C 13 41.576 0.184 . 1 . . . . 326 ASN CB . 18516 1 104 . 1 1 26 26 ASN N N 15 118.932 0.013 . 1 . . . . 326 ASN N . 18516 1 105 . 1 1 26 26 ASN ND2 N 15 111.044 0.018 . 1 . . . . 326 ASN ND2 . 18516 1 106 . 1 1 27 27 ILE H H 1 8.387 0.001 . 1 . . . . 327 ILE HN . 18516 1 107 . 1 1 27 27 ILE C C 13 175.827 0.000 . 1 . . . . 327 ILE CO . 18516 1 108 . 1 1 27 27 ILE CA C 13 76.513 24.881 . 1 . . . . 327 ILE CA . 18516 1 109 . 1 1 27 27 ILE CB C 13 43.035 0.025 . 1 . . . . 327 ILE CB . 18516 1 110 . 1 1 27 27 ILE N N 15 111.701 0.004 . 1 . . . . 327 ILE N . 18516 1 111 . 1 1 28 28 VAL H H 1 9.194 0.000 . 1 . . . . 328 VAL HN . 18516 1 112 . 1 1 28 28 VAL C C 13 173.513 0.000 . 1 . . . . 328 VAL CO . 18516 1 113 . 1 1 28 28 VAL CA C 13 59.591 0.039 . 1 . . . . 328 VAL CA . 18516 1 114 . 1 1 28 28 VAL CB C 13 36.428 0.010 . 1 . . . . 328 VAL CB . 18516 1 115 . 1 1 28 28 VAL N N 15 116.300 0.013 . 1 . . . . 328 VAL N . 18516 1 116 . 1 1 29 29 GLY H H 1 8.365 0.002 . 1 . . . . 329 GLY HN . 18516 1 117 . 1 1 29 29 GLY C C 13 175.314 0.000 . 1 . . . . 329 GLY CO . 18516 1 118 . 1 1 29 29 GLY CA C 13 44.220 0.039 . 1 . . . . 329 GLY CA . 18516 1 119 . 1 1 29 29 GLY N N 15 107.823 0.085 . 1 . . . . 329 GLY N . 18516 1 120 . 1 1 30 30 GLY H H 1 8.342 0.002 . 1 . . . . 330 GLY HN . 18516 1 121 . 1 1 30 30 GLY C C 13 175.333 0.000 . 1 . . . . 330 GLY CO . 18516 1 122 . 1 1 30 30 GLY CA C 13 45.834 0.030 . 1 . . . . 330 GLY CA . 18516 1 123 . 1 1 30 30 GLY N N 15 107.368 0.012 . 1 . . . . 330 GLY N . 18516 1 124 . 1 1 31 31 GLU H H 1 9.107 0.001 . 1 . . . . 331 GLU HN . 18516 1 125 . 1 1 31 31 GLU C C 13 176.933 0.000 . 1 . . . . 331 GLU CO . 18516 1 126 . 1 1 31 31 GLU CA C 13 56.755 0.045 . 1 . . . . 331 GLU CA . 18516 1 127 . 1 1 31 31 GLU CB C 13 23.276 10.017 . 1 . . . . 331 GLU CB . 18516 1 128 . 1 1 31 31 GLU N N 15 122.667 0.010 . 1 . . . . 331 GLU N . 18516 1 129 . 1 1 32 32 ASP H H 1 9.239 0.000 . 1 . . . . 332 ASP HN . 18516 1 130 . 1 1 32 32 ASP C C 13 176.499 0.000 . 1 . . . . 332 ASP CO . 18516 1 131 . 1 1 32 32 ASP CA C 13 54.846 0.044 . 1 . . . . 332 ASP CA . 18516 1 132 . 1 1 32 32 ASP CB C 13 40.718 0.002 . 1 . . . . 332 ASP CB . 18516 1 133 . 1 1 32 32 ASP N N 15 121.651 0.004 . 1 . . . . 332 ASP N . 18516 1 134 . 1 1 33 33 GLY H H 1 8.421 0.002 . 1 . . . . 333 GLY HN . 18516 1 135 . 1 1 33 33 GLY C C 13 175.469 0.000 . 1 . . . . 333 GLY CO . 18516 1 136 . 1 1 33 33 GLY CA C 13 46.352 0.007 . 1 . . . . 333 GLY CA . 18516 1 137 . 1 1 33 33 GLY N N 15 107.287 0.006 . 1 . . . . 333 GLY N . 18516 1 138 . 1 1 34 34 GLU H H 1 8.566 0.001 . 1 . . . . 334 GLU HN . 18516 1 139 . 1 1 34 34 GLU C C 13 176.473 0.000 . 1 . . . . 334 GLU CO . 18516 1 140 . 1 1 34 34 GLU CA C 13 57.398 0.049 . 1 . . . . 334 GLU CA . 18516 1 141 . 1 1 34 34 GLU CB C 13 30.035 0.025 . 1 . . . . 334 GLU CB . 18516 1 142 . 1 1 34 34 GLU N N 15 118.990 0.010 . 1 . . . . 334 GLU N . 18516 1 143 . 1 1 35 35 GLY H H 1 8.347 0.001 . 1 . . . . 335 GLY HN . 18516 1 144 . 1 1 35 35 GLY C C 13 171.572 0.000 . 1 . . . . 335 GLY CO . 18516 1 145 . 1 1 35 35 GLY CA C 13 44.373 0.016 . 1 . . . . 335 GLY CA . 18516 1 146 . 1 1 35 35 GLY N N 15 108.855 0.003 . 1 . . . . 335 GLY N . 18516 1 147 . 1 1 36 36 ILE H H 1 8.438 0.001 . 1 . . . . 336 ILE HN . 18516 1 148 . 1 1 36 36 ILE C C 13 174.828 0.000 . 1 . . . . 336 ILE CO . 18516 1 149 . 1 1 36 36 ILE CA C 13 57.073 0.005 . 1 . . . . 336 ILE CA . 18516 1 150 . 1 1 36 36 ILE CB C 13 36.930 0.058 . 1 . . . . 336 ILE CB . 18516 1 151 . 1 1 36 36 ILE N N 15 119.455 0.004 . 1 . . . . 336 ILE N . 18516 1 152 . 1 1 37 37 PHE H H 1 9.003 0.001 . 1 . . . . 337 PHE HN . 18516 1 153 . 1 1 37 37 PHE C C 13 175.680 0.000 . 1 . . . . 337 PHE CO . 18516 1 154 . 1 1 37 37 PHE CA C 13 55.255 0.010 . 1 . . . . 337 PHE CA . 18516 1 155 . 1 1 37 37 PHE CB C 13 44.286 0.024 . 1 . . . . 337 PHE CB . 18516 1 156 . 1 1 37 37 PHE N N 15 123.875 0.013 . 1 . . . . 337 PHE N . 18516 1 157 . 1 1 38 38 ILE H H 1 8.930 0.001 . 1 . . . . 338 ILE HN . 18516 1 158 . 1 1 38 38 ILE C C 13 175.317 0.000 . 1 . . . . 338 ILE CO . 18516 1 159 . 1 1 38 38 ILE CA C 13 61.302 0.015 . 1 . . . . 338 ILE CA . 18516 1 160 . 1 1 38 38 ILE CB C 13 36.715 0.016 . 1 . . . . 338 ILE CB . 18516 1 161 . 1 1 38 38 ILE N N 15 120.156 0.028 . 1 . . . . 338 ILE N . 18516 1 162 . 1 1 39 39 SER H H 1 8.675 0.001 . 1 . . . . 339 SER HN . 18516 1 163 . 1 1 39 39 SER C C 13 175.448 0.000 . 1 . . . . 339 SER CO . 18516 1 164 . 1 1 39 39 SER CA C 13 57.246 0.081 . 1 . . . . 339 SER CA . 18516 1 165 . 1 1 39 39 SER CB C 13 65.718 0.008 . 1 . . . . 339 SER CB . 18516 1 166 . 1 1 39 39 SER N N 15 121.146 0.044 . 1 . . . . 339 SER N . 18516 1 167 . 1 1 40 40 PHE H H 1 7.199 0.000 . 1 . . . . 340 PHE HN . 18516 1 168 . 1 1 40 40 PHE C C 13 172.912 0.000 . 1 . . . . 340 PHE CO . 18516 1 169 . 1 1 40 40 PHE CA C 13 58.624 0.221 . 1 . . . . 340 PHE CA . 18516 1 170 . 1 1 40 40 PHE CB C 13 43.047 0.108 . 1 . . . . 340 PHE CB . 18516 1 171 . 1 1 40 40 PHE N N 15 121.508 0.011 . 1 . . . . 340 PHE N . 18516 1 172 . 1 1 41 41 ILE H H 1 7.988 0.001 . 1 . . . . 341 ILE HN . 18516 1 173 . 1 1 41 41 ILE C C 13 173.674 0.000 . 1 . . . . 341 ILE CO . 18516 1 174 . 1 1 41 41 ILE CA C 13 59.051 0.065 . 1 . . . . 341 ILE CA . 18516 1 175 . 1 1 41 41 ILE CB C 13 38.799 0.009 . 1 . . . . 341 ILE CB . 18516 1 176 . 1 1 41 41 ILE N N 15 127.796 0.002 . 1 . . . . 341 ILE N . 18516 1 177 . 1 1 42 42 LEU H H 1 7.481 0.001 . 1 . . . . 342 LEU HN . 18516 1 178 . 1 1 42 42 LEU C C 13 177.098 0.000 . 1 . . . . 342 LEU CO . 18516 1 179 . 1 1 42 42 LEU CA C 13 55.061 0.021 . 1 . . . . 342 LEU CA . 18516 1 180 . 1 1 42 42 LEU CB C 13 42.801 0.001 . 1 . . . . 342 LEU CB . 18516 1 181 . 1 1 42 42 LEU N N 15 127.495 0.007 . 1 . . . . 342 LEU N . 18516 1 182 . 1 1 43 43 ALA H H 1 8.957 0.002 . 1 . . . . 343 ALA HN . 18516 1 183 . 1 1 43 43 ALA C C 13 179.144 0.000 . 1 . . . . 343 ALA CO . 18516 1 184 . 1 1 43 43 ALA CA C 13 53.714 0.054 . 1 . . . . 343 ALA CA . 18516 1 185 . 1 1 43 43 ALA CB C 13 17.793 0.000 . 1 . . . . 343 ALA CB . 18516 1 186 . 1 1 43 43 ALA N N 15 134.662 0.018 . 1 . . . . 343 ALA N . 18516 1 187 . 1 1 44 44 GLY H H 1 10.561 0.001 . 1 . . . . 344 GLY HN . 18516 1 188 . 1 1 44 44 GLY C C 13 174.394 0.000 . 1 . . . . 344 GLY CO . 18516 1 189 . 1 1 44 44 GLY CA C 13 45.354 0.000 . 1 . . . . 344 GLY CA . 18516 1 190 . 1 1 44 44 GLY N N 15 114.222 0.005 . 1 . . . . 344 GLY N . 18516 1 191 . 1 1 45 45 GLY H H 1 7.701 0.001 . 1 . . . . 345 GLY HN . 18516 1 192 . 1 1 45 45 GLY C C 13 171.750 0.000 . 1 . . . . 345 GLY CO . 18516 1 193 . 1 1 45 45 GLY CA C 13 45.248 0.000 . 1 . . . . 345 GLY CA . 18516 1 194 . 1 1 45 45 GLY N N 15 106.335 0.004 . 1 . . . . 345 GLY N . 18516 1 195 . 1 1 46 46 PRO C C 13 179.132 0.000 . 1 . . . . 346 PRO CO . 18516 1 196 . 1 1 46 46 PRO CA C 13 65.791 0.000 . 1 . . . . 346 PRO CA . 18516 1 197 . 1 1 46 46 PRO CB C 13 32.465 0.000 . 1 . . . . 346 PRO CB . 18516 1 198 . 1 1 47 47 ALA H H 1 7.497 0.001 . 1 . . . . 347 ALA HN . 18516 1 199 . 1 1 47 47 ALA C C 13 179.448 0.000 . 1 . . . . 347 ALA CO . 18516 1 200 . 1 1 47 47 ALA CA C 13 54.419 0.053 . 1 . . . . 347 ALA CA . 18516 1 201 . 1 1 47 47 ALA CB C 13 19.130 0.005 . 1 . . . . 347 ALA CB . 18516 1 202 . 1 1 47 47 ALA N N 15 118.122 0.006 . 1 . . . . 347 ALA N . 18516 1 203 . 1 1 48 48 ASP H H 1 8.809 0.002 . 1 . . . . 348 ASP HN . 18516 1 204 . 1 1 48 48 ASP C C 13 177.711 0.000 . 1 . . . . 348 ASP CO . 18516 1 205 . 1 1 48 48 ASP CA C 13 56.749 0.024 . 1 . . . . 348 ASP CA . 18516 1 206 . 1 1 48 48 ASP CB C 13 42.797 0.002 . 1 . . . . 348 ASP CB . 18516 1 207 . 1 1 48 48 ASP N N 15 123.779 0.026 . 1 . . . . 348 ASP N . 18516 1 208 . 1 1 49 49 LEU H H 1 8.263 0.002 . 1 . . . . 349 LEU HN . 18516 1 209 . 1 1 49 49 LEU C C 13 179.320 0.000 . 1 . . . . 349 LEU CO . 18516 1 210 . 1 1 49 49 LEU CA C 13 57.062 0.040 . 1 . . . . 349 LEU CA . 18516 1 211 . 1 1 49 49 LEU CB C 13 41.603 0.139 . 1 . . . . 349 LEU CB . 18516 1 212 . 1 1 49 49 LEU N N 15 117.519 0.035 . 1 . . . . 349 LEU N . 18516 1 213 . 1 1 50 50 SER H H 1 7.731 0.002 . 1 . . . . 350 SER HN . 18516 1 214 . 1 1 50 50 SER C C 13 176.256 0.000 . 1 . . . . 350 SER CO . 18516 1 215 . 1 1 50 50 SER CA C 13 59.891 0.123 . 1 . . . . 350 SER CA . 18516 1 216 . 1 1 50 50 SER CB C 13 63.216 0.033 . 1 . . . . 350 SER CB . 18516 1 217 . 1 1 50 50 SER N N 15 112.741 0.019 . 1 . . . . 350 SER N . 18516 1 218 . 1 1 51 51 GLY H H 1 7.536 0.001 . 1 . . . . 351 GLY HN . 18516 1 219 . 1 1 51 51 GLY C C 13 174.852 0.000 . 1 . . . . 351 GLY CO . 18516 1 220 . 1 1 51 51 GLY CA C 13 46.578 0.037 . 1 . . . . 351 GLY CA . 18516 1 221 . 1 1 51 51 GLY N N 15 107.859 0.029 . 1 . . . . 351 GLY N . 18516 1 222 . 1 1 52 52 GLU H H 1 7.767 0.002 . 1 . . . . 352 GLU HN . 18516 1 223 . 1 1 52 52 GLU C C 13 176.107 0.000 . 1 . . . . 352 GLU CO . 18516 1 224 . 1 1 52 52 GLU CA C 13 57.657 0.015 . 1 . . . . 352 GLU CA . 18516 1 225 . 1 1 52 52 GLU CB C 13 33.016 0.001 . 1 . . . . 352 GLU CB . 18516 1 226 . 1 1 52 52 GLU N N 15 118.070 0.058 . 1 . . . . 352 GLU N . 18516 1 227 . 1 1 53 53 LEU H H 1 7.918 0.001 . 1 . . . . 353 LEU HN . 18516 1 228 . 1 1 53 53 LEU C C 13 175.356 0.000 . 1 . . . . 353 LEU CO . 18516 1 229 . 1 1 53 53 LEU CA C 13 54.044 0.020 . 1 . . . . 353 LEU CA . 18516 1 230 . 1 1 53 53 LEU CB C 13 45.057 0.005 . 1 . . . . 353 LEU CB . 18516 1 231 . 1 1 53 53 LEU N N 15 119.827 0.004 . 1 . . . . 353 LEU N . 18516 1 232 . 1 1 54 54 ARG H H 1 9.298 0.003 . 1 . . . . 354 ARG HN . 18516 1 233 . 1 1 54 54 ARG C C 13 174.820 0.000 . 1 . . . . 354 ARG CO . 18516 1 234 . 1 1 54 54 ARG CA C 13 53.731 0.031 . 1 . . . . 354 ARG CA . 18516 1 235 . 1 1 54 54 ARG CB C 13 33.770 0.107 . 1 . . . . 354 ARG CB . 18516 1 236 . 1 1 54 54 ARG N N 15 121.534 0.021 . 1 . . . . 354 ARG N . 18516 1 237 . 1 1 55 55 LYS H H 1 8.176 0.001 . 1 . . . . 355 LYS HN . 18516 1 238 . 1 1 55 55 LYS C C 13 177.290 0.000 . 1 . . . . 355 LYS CO . 18516 1 239 . 1 1 55 55 LYS CA C 13 57.341 0.061 . 1 . . . . 355 LYS CA . 18516 1 240 . 1 1 55 55 LYS CB C 13 31.902 0.003 . 1 . . . . 355 LYS CB . 18516 1 241 . 1 1 55 55 LYS N N 15 120.469 0.011 . 1 . . . . 355 LYS N . 18516 1 242 . 1 1 56 56 GLY H H 1 8.442 0.001 . 1 . . . . 356 GLY HN . 18516 1 243 . 1 1 56 56 GLY C C 13 173.066 0.000 . 1 . . . . 356 GLY CO . 18516 1 244 . 1 1 56 56 GLY CA C 13 45.088 0.038 . 1 . . . . 356 GLY CA . 18516 1 245 . 1 1 56 56 GLY N N 15 114.810 0.013 . 1 . . . . 356 GLY N . 18516 1 246 . 1 1 57 57 ASP H H 1 7.844 0.001 . 1 . . . . 357 ASP HN . 18516 1 247 . 1 1 57 57 ASP C C 13 176.087 0.000 . 1 . . . . 357 ASP CO . 18516 1 248 . 1 1 57 57 ASP CA C 13 55.582 0.051 . 1 . . . . 357 ASP CA . 18516 1 249 . 1 1 57 57 ASP CB C 13 42.195 0.025 . 1 . . . . 357 ASP CB . 18516 1 250 . 1 1 57 57 ASP N N 15 119.127 0.009 . 1 . . . . 357 ASP N . 18516 1 251 . 1 1 58 58 GLN H H 1 9.376 0.001 . 1 . . . . 358 GLN HN . 18516 1 252 . 1 1 58 58 GLN HE21 H 1 7.441 0.000 . 1 . . . . 358 GLN HE21 . 18516 1 253 . 1 1 58 58 GLN HE22 H 1 6.815 0.000 . 1 . . . . 358 GLN HE22 . 18516 1 254 . 1 1 58 58 GLN C C 13 176.942 0.000 . 1 . . . . 358 GLN CO . 18516 1 255 . 1 1 58 58 GLN CA C 13 53.653 0.004 . 1 . . . . 358 GLN CA . 18516 1 256 . 1 1 58 58 GLN CB C 13 29.289 0.108 . 1 . . . . 358 GLN CB . 18516 1 257 . 1 1 58 58 GLN N N 15 123.672 0.007 . 1 . . . . 358 GLN N . 18516 1 258 . 1 1 58 58 GLN NE2 N 15 108.523 0.003 . 1 . . . . 358 GLN NE2 . 18516 1 259 . 1 1 59 59 ILE H H 1 8.530 0.002 . 1 . . . . 359 ILE HN . 18516 1 260 . 1 1 59 59 ILE C C 13 174.457 0.000 . 1 . . . . 359 ILE CO . 18516 1 261 . 1 1 59 59 ILE CA C 13 61.202 0.010 . 1 . . . . 359 ILE CA . 18516 1 262 . 1 1 59 59 ILE CB C 13 37.617 0.001 . 1 . . . . 359 ILE CB . 18516 1 263 . 1 1 59 59 ILE N N 15 125.274 0.020 . 1 . . . . 359 ILE N . 18516 1 264 . 1 1 60 60 LEU H H 1 9.255 0.000 . 1 . . . . 360 LEU HN . 18516 1 265 . 1 1 60 60 LEU C C 13 177.793 0.000 . 1 . . . . 360 LEU CO . 18516 1 266 . 1 1 60 60 LEU CA C 13 56.302 0.049 . 1 . . . . 360 LEU CA . 18516 1 267 . 1 1 60 60 LEU CB C 13 41.322 0.043 . 1 . . . . 360 LEU CB . 18516 1 268 . 1 1 60 60 LEU N N 15 128.398 0.003 . 1 . . . . 360 LEU N . 18516 1 269 . 1 1 61 61 SER H H 1 7.593 0.001 . 1 . . . . 361 SER HN . 18516 1 270 . 1 1 61 61 SER C C 13 173.004 0.000 . 1 . . . . 361 SER CO . 18516 1 271 . 1 1 61 61 SER CA C 13 57.111 0.021 . 1 . . . . 361 SER CA . 18516 1 272 . 1 1 61 61 SER CB C 13 65.104 0.016 . 1 . . . . 361 SER CB . 18516 1 273 . 1 1 61 61 SER N N 15 108.991 0.011 . 1 . . . . 361 SER N . 18516 1 274 . 1 1 62 62 VAL H H 1 8.004 0.000 . 1 . . . . 362 VAL HN . 18516 1 275 . 1 1 62 62 VAL C C 13 174.431 0.000 . 1 . . . . 362 VAL CO . 18516 1 276 . 1 1 62 62 VAL CA C 13 60.221 0.019 . 1 . . . . 362 VAL CA . 18516 1 277 . 1 1 62 62 VAL CB C 13 34.998 0.041 . 1 . . . . 362 VAL CB . 18516 1 278 . 1 1 62 62 VAL N N 15 118.564 0.006 . 1 . . . . 362 VAL N . 18516 1 279 . 1 1 63 63 ASN H H 1 9.855 0.001 . 1 . . . . 363 ASN HN . 18516 1 280 . 1 1 63 63 ASN HD21 H 1 7.776 0.000 . 1 . . . . 363 ASN HD21 . 18516 1 281 . 1 1 63 63 ASN HD22 H 1 6.820 0.000 . 1 . . . . 363 ASN HD22 . 18516 1 282 . 1 1 63 63 ASN C C 13 174.874 0.000 . 1 . . . . 363 ASN CO . 18516 1 283 . 1 1 63 63 ASN CA C 13 53.972 0.087 . 1 . . . . 363 ASN CA . 18516 1 284 . 1 1 63 63 ASN CB C 13 36.243 0.015 . 1 . . . . 363 ASN CB . 18516 1 285 . 1 1 63 63 ASN N N 15 129.136 0.015 . 1 . . . . 363 ASN N . 18516 1 286 . 1 1 63 63 ASN ND2 N 15 111.322 0.002 . 1 . . . . 363 ASN ND2 . 18516 1 287 . 1 1 64 64 GLY H H 1 8.499 0.002 . 1 . . . . 364 GLY HN . 18516 1 288 . 1 1 64 64 GLY C C 13 173.850 0.000 . 1 . . . . 364 GLY CO . 18516 1 289 . 1 1 64 64 GLY CA C 13 45.232 0.012 . 1 . . . . 364 GLY CA . 18516 1 290 . 1 1 64 64 GLY N N 15 102.638 0.005 . 1 . . . . 364 GLY N . 18516 1 291 . 1 1 65 65 VAL H H 1 8.231 0.001 . 1 . . . . 365 VAL HN . 18516 1 292 . 1 1 65 65 VAL C C 13 175.113 0.000 . 1 . . . . 365 VAL CO . 18516 1 293 . 1 1 65 65 VAL CA C 13 62.637 0.009 . 1 . . . . 365 VAL CA . 18516 1 294 . 1 1 65 65 VAL CB C 13 31.697 0.088 . 1 . . . . 365 VAL CB . 18516 1 295 . 1 1 65 65 VAL N N 15 124.352 0.004 . 1 . . . . 365 VAL N . 18516 1 296 . 1 1 66 66 ASP H H 1 8.548 0.001 . 1 . . . . 366 ASP HN . 18516 1 297 . 1 1 66 66 ASP C C 13 176.783 0.000 . 1 . . . . 366 ASP CO . 18516 1 298 . 1 1 66 66 ASP CA C 13 54.995 0.080 . 1 . . . . 366 ASP CA . 18516 1 299 . 1 1 66 66 ASP CB C 13 41.523 0.026 . 1 . . . . 366 ASP CB . 18516 1 300 . 1 1 66 66 ASP N N 15 127.615 0.004 . 1 . . . . 366 ASP N . 18516 1 301 . 1 1 67 67 LEU H H 1 8.863 0.001 . 1 . . . . 367 LEU HN . 18516 1 302 . 1 1 67 67 LEU C C 13 179.063 0.000 . 1 . . . . 367 LEU CO . 18516 1 303 . 1 1 67 67 LEU CA C 13 53.084 0.095 . 1 . . . . 367 LEU CA . 18516 1 304 . 1 1 67 67 LEU CB C 13 43.144 0.013 . 1 . . . . 367 LEU CB . 18516 1 305 . 1 1 67 67 LEU N N 15 127.627 0.028 . 1 . . . . 367 LEU N . 18516 1 306 . 1 1 68 68 ARG H H 1 8.741 0.001 . 1 . . . . 368 ARG HN . 18516 1 307 . 1 1 68 68 ARG C C 13 177.130 0.000 . 1 . . . . 368 ARG CO . 18516 1 308 . 1 1 68 68 ARG CA C 13 60.922 0.012 . 1 . . . . 368 ARG CA . 18516 1 309 . 1 1 68 68 ARG CB C 13 30.140 0.022 . 1 . . . . 368 ARG CB . 18516 1 310 . 1 1 68 68 ARG N N 15 124.844 0.004 . 1 . . . . 368 ARG N . 18516 1 311 . 1 1 69 69 ASN H H 1 8.485 0.002 . 1 . . . . 369 ASN HN . 18516 1 312 . 1 1 69 69 ASN HD21 H 1 7.584 0.000 . 1 . . . . 369 ASN HD21 . 18516 1 313 . 1 1 69 69 ASN HD22 H 1 6.799 0.000 . 1 . . . . 369 ASN HD22 . 18516 1 314 . 1 1 69 69 ASN C C 13 174.612 0.000 . 1 . . . . 369 ASN CO . 18516 1 315 . 1 1 69 69 ASN CA C 13 51.774 0.060 . 1 . . . . 369 ASN CA . 18516 1 316 . 1 1 69 69 ASN CB C 13 39.459 0.022 . 1 . . . . 369 ASN CB . 18516 1 317 . 1 1 69 69 ASN N N 15 114.022 0.031 . 1 . . . . 369 ASN N . 18516 1 318 . 1 1 69 69 ASN ND2 N 15 112.037 0.008 . 1 . . . . 369 ASN ND2 . 18516 1 319 . 1 1 70 70 ALA H H 1 6.797 0.001 . 1 . . . . 370 ALA HN . 18516 1 320 . 1 1 70 70 ALA C C 13 176.967 0.000 . 1 . . . . 370 ALA CO . 18516 1 321 . 1 1 70 70 ALA CA C 13 52.020 0.015 . 1 . . . . 370 ALA CA . 18516 1 322 . 1 1 70 70 ALA CB C 13 21.062 0.003 . 1 . . . . 370 ALA CB . 18516 1 323 . 1 1 70 70 ALA N N 15 122.337 0.017 . 1 . . . . 370 ALA N . 18516 1 324 . 1 1 71 71 SER H H 1 8.222 0.001 . 1 . . . . 371 SER HN . 18516 1 325 . 1 1 71 71 SER C C 13 175.277 0.000 . 1 . . . . 371 SER CO . 18516 1 326 . 1 1 71 71 SER CA C 13 56.441 0.025 . 1 . . . . 371 SER CA . 18516 1 327 . 1 1 71 71 SER CB C 13 65.384 0.027 . 1 . . . . 371 SER CB . 18516 1 328 . 1 1 71 71 SER N N 15 114.234 0.004 . 1 . . . . 371 SER N . 18516 1 329 . 1 1 72 72 HIS H H 1 8.974 0.003 . 1 . . . . 372 HIS HN . 18516 1 330 . 1 1 72 72 HIS C C 13 177.142 0.000 . 1 . . . . 372 HIS CO . 18516 1 331 . 1 1 72 72 HIS CA C 13 61.565 0.075 . 1 . . . . 372 HIS CA . 18516 1 332 . 1 1 72 72 HIS CB C 13 29.881 0.065 . 1 . . . . 372 HIS CB . 18516 1 333 . 1 1 72 72 HIS N N 15 121.654 0.014 . 1 . . . . 372 HIS N . 18516 1 334 . 1 1 73 73 GLU H H 1 8.631 0.001 . 1 . . . . 373 GLU HN . 18516 1 335 . 1 1 73 73 GLU C C 13 178.836 0.000 . 1 . . . . 373 GLU CO . 18516 1 336 . 1 1 73 73 GLU CA C 13 59.490 0.015 . 1 . . . . 373 GLU CA . 18516 1 337 . 1 1 73 73 GLU CB C 13 29.751 0.000 . 1 . . . . 373 GLU CB . 18516 1 338 . 1 1 73 73 GLU N N 15 117.298 0.012 . 1 . . . . 373 GLU N . 18516 1 339 . 1 1 74 74 GLN H H 1 7.696 0.001 . 1 . . . . 374 GLN HN . 18516 1 340 . 1 1 74 74 GLN HE21 H 1 7.487 0.000 . 1 . . . . 374 GLN HE21 . 18516 1 341 . 1 1 74 74 GLN HE22 H 1 6.856 0.000 . 1 . . . . 374 GLN HE22 . 18516 1 342 . 1 1 74 74 GLN C C 13 179.626 0.000 . 1 . . . . 374 GLN CO . 18516 1 343 . 1 1 74 74 GLN CA C 13 58.689 0.105 . 1 . . . . 374 GLN CA . 18516 1 344 . 1 1 74 74 GLN CB C 13 28.749 0.170 . 1 . . . . 374 GLN CB . 18516 1 345 . 1 1 74 74 GLN N N 15 117.414 0.040 . 1 . . . . 374 GLN N . 18516 1 346 . 1 1 74 74 GLN NE2 N 15 111.350 0.010 . 1 . . . . 374 GLN NE2 . 18516 1 347 . 1 1 75 75 ALA H H 1 8.366 0.002 . 1 . . . . 375 ALA HN . 18516 1 348 . 1 1 75 75 ALA C C 13 177.903 0.000 . 1 . . . . 375 ALA CO . 18516 1 349 . 1 1 75 75 ALA CA C 13 54.918 0.066 . 1 . . . . 375 ALA CA . 18516 1 350 . 1 1 75 75 ALA CB C 13 19.501 0.000 . 1 . . . . 375 ALA CB . 18516 1 351 . 1 1 75 75 ALA N N 15 122.513 0.033 . 1 . . . . 375 ALA N . 18516 1 352 . 1 1 76 76 ALA H H 1 8.651 0.002 . 1 . . . . 376 ALA HN . 18516 1 353 . 1 1 76 76 ALA C C 13 181.611 0.000 . 1 . . . . 376 ALA CO . 18516 1 354 . 1 1 76 76 ALA CA C 13 55.346 0.056 . 1 . . . . 376 ALA CA . 18516 1 355 . 1 1 76 76 ALA CB C 13 17.789 0.003 . 1 . . . . 376 ALA CB . 18516 1 356 . 1 1 76 76 ALA N N 15 120.399 0.063 . 1 . . . . 376 ALA N . 18516 1 357 . 1 1 77 77 ILE H H 1 8.076 0.002 . 1 . . . . 377 ILE HN . 18516 1 358 . 1 1 77 77 ILE C C 13 177.416 0.000 . 1 . . . . 377 ILE CO . 18516 1 359 . 1 1 77 77 ILE CA C 13 64.622 0.001 . 1 . . . . 377 ILE CA . 18516 1 360 . 1 1 77 77 ILE CB C 13 38.194 0.002 . 1 . . . . 377 ILE CB . 18516 1 361 . 1 1 77 77 ILE N N 15 120.003 0.005 . 1 . . . . 377 ILE N . 18516 1 362 . 1 1 78 78 ALA H H 1 7.870 0.000 . 1 . . . . 378 ALA HN . 18516 1 363 . 1 1 78 78 ALA C C 13 181.054 0.000 . 1 . . . . 378 ALA CO . 18516 1 364 . 1 1 78 78 ALA CA C 13 55.035 0.004 . 1 . . . . 378 ALA CA . 18516 1 365 . 1 1 78 78 ALA CB C 13 17.782 0.023 . 1 . . . . 378 ALA CB . 18516 1 366 . 1 1 78 78 ALA N N 15 122.833 0.016 . 1 . . . . 378 ALA N . 18516 1 367 . 1 1 79 79 LEU H H 1 8.233 0.001 . 1 . . . . 379 LEU HN . 18516 1 368 . 1 1 79 79 LEU C C 13 178.726 0.000 . 1 . . . . 379 LEU CO . 18516 1 369 . 1 1 79 79 LEU CA C 13 58.071 0.070 . 1 . . . . 379 LEU CA . 18516 1 370 . 1 1 79 79 LEU CB C 13 41.506 0.025 . 1 . . . . 379 LEU CB . 18516 1 371 . 1 1 79 79 LEU N N 15 116.165 0.014 . 1 . . . . 379 LEU N . 18516 1 372 . 1 1 80 80 LYS H H 1 7.967 0.001 . 1 . . . . 380 LYS HN . 18516 1 373 . 1 1 80 80 LYS C C 13 178.441 0.000 . 1 . . . . 380 LYS CO . 18516 1 374 . 1 1 80 80 LYS CA C 13 59.242 0.065 . 1 . . . . 380 LYS CA . 18516 1 375 . 1 1 80 80 LYS CB C 13 32.596 0.004 . 1 . . . . 380 LYS CB . 18516 1 376 . 1 1 80 80 LYS N N 15 121.311 0.014 . 1 . . . . 380 LYS N . 18516 1 377 . 1 1 81 81 ASN H H 1 7.985 0.002 . 1 . . . . 381 ASN HN . 18516 1 378 . 1 1 81 81 ASN HD21 H 1 7.486 0.000 . 1 . . . . 381 ASN HD21 . 18516 1 379 . 1 1 81 81 ASN HD22 H 1 6.946 0.000 . 1 . . . . 381 ASN HD22 . 18516 1 380 . 1 1 81 81 ASN C C 13 175.686 0.000 . 1 . . . . 381 ASN CO . 18516 1 381 . 1 1 81 81 ASN CA C 13 53.375 0.015 . 1 . . . . 381 ASN CA . 18516 1 382 . 1 1 81 81 ASN CB C 13 38.410 0.001 . 1 . . . . 381 ASN CB . 18516 1 383 . 1 1 81 81 ASN N N 15 115.436 0.004 . 1 . . . . 381 ASN N . 18516 1 384 . 1 1 81 81 ASN ND2 N 15 111.754 0.010 . 1 . . . . 381 ASN ND2 . 18516 1 385 . 1 1 82 82 ALA H H 1 6.967 0.001 . 1 . . . . 382 ALA HN . 18516 1 386 . 1 1 82 82 ALA C C 13 176.127 0.000 . 1 . . . . 382 ALA CO . 18516 1 387 . 1 1 82 82 ALA CA C 13 53.424 0.003 . 1 . . . . 382 ALA CA . 18516 1 388 . 1 1 82 82 ALA CB C 13 20.299 0.001 . 1 . . . . 382 ALA CB . 18516 1 389 . 1 1 82 82 ALA N N 15 120.618 0.009 . 1 . . . . 382 ALA N . 18516 1 390 . 1 1 83 83 GLY H H 1 7.975 0.001 . 1 . . . . 383 GLY HN . 18516 1 391 . 1 1 83 83 GLY C C 13 174.939 0.000 . 1 . . . . 383 GLY CO . 18516 1 392 . 1 1 83 83 GLY CA C 13 44.402 0.000 . 1 . . . . 383 GLY CA . 18516 1 393 . 1 1 83 83 GLY N N 15 104.232 0.006 . 1 . . . . 383 GLY N . 18516 1 394 . 1 1 84 84 GLN HE21 H 1 7.546 0.000 . 1 . . . . 384 GLN HE21 . 18516 1 395 . 1 1 84 84 GLN HE22 H 1 6.944 0.000 . 1 . . . . 384 GLN HE22 . 18516 1 396 . 1 1 84 84 GLN C C 13 175.869 0.000 . 1 . . . . 384 GLN CO . 18516 1 397 . 1 1 84 84 GLN CA C 13 58.378 0.000 . 1 . . . . 384 GLN CA . 18516 1 398 . 1 1 84 84 GLN CB C 13 29.619 0.000 . 1 . . . . 384 GLN CB . 18516 1 399 . 1 1 84 84 GLN NE2 N 15 112.165 0.028 . 1 . . . . 384 GLN NE2 . 18516 1 400 . 1 1 85 85 THR H H 1 7.834 0.000 . 1 . . . . 385 THR HN . 18516 1 401 . 1 1 85 85 THR C C 13 173.505 0.000 . 1 . . . . 385 THR CO . 18516 1 402 . 1 1 85 85 THR CA C 13 62.251 0.087 . 1 . . . . 385 THR CA . 18516 1 403 . 1 1 85 85 THR CB C 13 69.544 0.039 . 1 . . . . 385 THR CB . 18516 1 404 . 1 1 85 85 THR N N 15 115.017 0.010 . 1 . . . . 385 THR N . 18516 1 405 . 1 1 86 86 VAL H H 1 9.127 0.002 . 1 . . . . 386 VAL HN . 18516 1 406 . 1 1 86 86 VAL C C 13 173.893 0.000 . 1 . . . . 386 VAL CO . 18516 1 407 . 1 1 86 86 VAL CA C 13 61.651 0.117 . 1 . . . . 386 VAL CA . 18516 1 408 . 1 1 86 86 VAL CB C 13 33.716 0.015 . 1 . . . . 386 VAL CB . 18516 1 409 . 1 1 86 86 VAL N N 15 128.749 0.026 . 1 . . . . 386 VAL N . 18516 1 410 . 1 1 87 87 THR H H 1 9.124 0.000 . 1 . . . . 387 THR HN . 18516 1 411 . 1 1 87 87 THR C C 13 174.632 0.000 . 1 . . . . 387 THR CO . 18516 1 412 . 1 1 87 87 THR CA C 13 62.109 0.064 . 1 . . . . 387 THR CA . 18516 1 413 . 1 1 87 87 THR CB C 13 68.422 0.000 . 1 . . . . 387 THR CB . 18516 1 414 . 1 1 87 87 THR N N 15 123.603 0.007 . 1 . . . . 387 THR N . 18516 1 415 . 1 1 88 88 ILE H H 1 9.900 0.001 . 1 . . . . 388 ILE HN . 18516 1 416 . 1 1 88 88 ILE C C 13 174.608 0.000 . 1 . . . . 388 ILE CO . 18516 1 417 . 1 1 88 88 ILE CA C 13 59.459 0.001 . 1 . . . . 388 ILE CA . 18516 1 418 . 1 1 88 88 ILE CB C 13 41.936 0.001 . 1 . . . . 388 ILE CB . 18516 1 419 . 1 1 88 88 ILE N N 15 132.888 0.002 . 1 . . . . 388 ILE N . 18516 1 420 . 1 1 89 89 ILE H H 1 7.844 0.001 . 1 . . . . 389 ILE HN . 18516 1 421 . 1 1 89 89 ILE C C 13 175.041 0.000 . 1 . . . . 389 ILE CO . 18516 1 422 . 1 1 89 89 ILE CA C 13 59.243 0.020 . 1 . . . . 389 ILE CA . 18516 1 423 . 1 1 89 89 ILE CB C 13 35.758 0.008 . 1 . . . . 389 ILE CB . 18516 1 424 . 1 1 89 89 ILE N N 15 125.496 0.008 . 1 . . . . 389 ILE N . 18516 1 425 . 1 1 90 90 ALA H H 1 8.950 0.002 . 1 . . . . 390 ALA HN . 18516 1 426 . 1 1 90 90 ALA C C 13 175.206 0.000 . 1 . . . . 390 ALA CO . 18516 1 427 . 1 1 90 90 ALA CA C 13 49.349 0.001 . 1 . . . . 390 ALA CA . 18516 1 428 . 1 1 90 90 ALA CB C 13 23.175 0.001 . 1 . . . . 390 ALA CB . 18516 1 429 . 1 1 90 90 ALA N N 15 130.528 0.021 . 1 . . . . 390 ALA N . 18516 1 430 . 1 1 91 91 GLN H H 1 8.843 0.002 . 1 . . . . 391 GLN HN . 18516 1 431 . 1 1 91 91 GLN HE21 H 1 7.660 0.000 . 1 . . . . 391 GLN HE21 . 18516 1 432 . 1 1 91 91 GLN HE22 H 1 6.887 0.000 . 1 . . . . 391 GLN HE22 . 18516 1 433 . 1 1 91 91 GLN C C 13 173.692 0.000 . 1 . . . . 391 GLN CO . 18516 1 434 . 1 1 91 91 GLN CA C 13 54.681 0.017 . 1 . . . . 391 GLN CA . 18516 1 435 . 1 1 91 91 GLN CB C 13 32.715 0.011 . 1 . . . . 391 GLN CB . 18516 1 436 . 1 1 91 91 GLN N N 15 119.325 0.015 . 1 . . . . 391 GLN N . 18516 1 437 . 1 1 91 91 GLN NE2 N 15 109.814 0.001 . 1 . . . . 391 GLN NE2 . 18516 1 438 . 1 1 92 92 TYR H H 1 9.120 0.001 . 1 . . . . 392 TYR HN . 18516 1 439 . 1 1 92 92 TYR C C 13 175.043 0.000 . 1 . . . . 392 TYR CO . 18516 1 440 . 1 1 92 92 TYR CA C 13 59.669 0.090 . 1 . . . . 392 TYR CA . 18516 1 441 . 1 1 92 92 TYR CB C 13 38.226 0.044 . 1 . . . . 392 TYR CB . 18516 1 442 . 1 1 92 92 TYR N N 15 131.005 0.016 . 1 . . . . 392 TYR N . 18516 1 443 . 1 1 93 93 LYS H H 1 7.849 0.002 . 1 . . . . 393 LYS HN . 18516 1 444 . 1 1 93 93 LYS C C 13 172.693 0.000 . 1 . . . . 393 LYS CO . 18516 1 445 . 1 1 93 93 LYS CA C 13 54.352 0.000 . 1 . . . . 393 LYS CA . 18516 1 446 . 1 1 93 93 LYS CB C 13 34.995 0.000 . 1 . . . . 393 LYS CB . 18516 1 447 . 1 1 93 93 LYS N N 15 129.487 0.004 . 1 . . . . 393 LYS N . 18516 1 448 . 1 1 94 94 PRO C C 13 179.360 0.000 . 1 . . . . 394 PRO CO . 18516 1 449 . 1 1 94 94 PRO CA C 13 65.030 0.000 . 1 . . . . 394 PRO CA . 18516 1 450 . 1 1 94 94 PRO CB C 13 30.842 0.000 . 1 . . . . 394 PRO CB . 18516 1 451 . 1 1 95 95 GLU H H 1 8.741 0.003 . 1 . . . . 395 GLU HN . 18516 1 452 . 1 1 95 95 GLU C C 13 179.344 0.000 . 1 . . . . 395 GLU CO . 18516 1 453 . 1 1 95 95 GLU CA C 13 60.186 0.012 . 1 . . . . 395 GLU CA . 18516 1 454 . 1 1 95 95 GLU CB C 13 27.724 0.055 . 1 . . . . 395 GLU CB . 18516 1 455 . 1 1 95 95 GLU N N 15 119.888 0.010 . 1 . . . . 395 GLU N . 18516 1 456 . 1 1 96 96 GLU H H 1 8.392 0.002 . 1 . . . . 396 GLU HN . 18516 1 457 . 1 1 96 96 GLU C C 13 178.382 0.000 . 1 . . . . 396 GLU CO . 18516 1 458 . 1 1 96 96 GLU CA C 13 59.587 0.062 . 1 . . . . 396 GLU CA . 18516 1 459 . 1 1 96 96 GLU CB C 13 29.405 0.105 . 1 . . . . 396 GLU CB . 18516 1 460 . 1 1 96 96 GLU N N 15 122.335 0.022 . 1 . . . . 396 GLU N . 18516 1 461 . 1 1 97 97 TYR H H 1 8.271 0.001 . 1 . . . . 397 TYR HN . 18516 1 462 . 1 1 97 97 TYR C C 13 176.229 0.000 . 1 . . . . 397 TYR CO . 18516 1 463 . 1 1 97 97 TYR CA C 13 59.904 0.075 . 1 . . . . 397 TYR CA . 18516 1 464 . 1 1 97 97 TYR CB C 13 38.876 0.018 . 1 . . . . 397 TYR CB . 18516 1 465 . 1 1 97 97 TYR N N 15 119.011 0.015 . 1 . . . . 397 TYR N . 18516 1 466 . 1 1 98 98 SER H H 1 7.542 0.002 . 1 . . . . 398 SER HN . 18516 1 467 . 1 1 98 98 SER C C 13 175.720 0.000 . 1 . . . . 398 SER CO . 18516 1 468 . 1 1 98 98 SER CA C 13 61.166 0.013 . 1 . . . . 398 SER CA . 18516 1 469 . 1 1 98 98 SER CB C 13 62.863 0.017 . 1 . . . . 398 SER CB . 18516 1 470 . 1 1 98 98 SER N N 15 112.133 0.013 . 1 . . . . 398 SER N . 18516 1 471 . 1 1 99 99 ARG H H 1 7.009 0.000 . 1 . . . . 399 ARG HN . 18516 1 472 . 1 1 99 99 ARG C C 13 177.324 0.000 . 1 . . . . 399 ARG CO . 18516 1 473 . 1 1 99 99 ARG CA C 13 58.186 0.036 . 1 . . . . 399 ARG CA . 18516 1 474 . 1 1 99 99 ARG CB C 13 29.550 0.002 . 1 . . . . 399 ARG CB . 18516 1 475 . 1 1 99 99 ARG N N 15 120.279 0.020 . 1 . . . . 399 ARG N . 18516 1 476 . 1 1 100 100 PHE H H 1 7.773 0.002 . 1 . . . . 400 PHE HN . 18516 1 477 . 1 1 100 100 PHE C C 13 176.301 0.000 . 1 . . . . 400 PHE CO . 18516 1 478 . 1 1 100 100 PHE CA C 13 59.014 0.076 . 1 . . . . 400 PHE CA . 18516 1 479 . 1 1 100 100 PHE CB C 13 38.438 0.010 . 1 . . . . 400 PHE CB . 18516 1 480 . 1 1 100 100 PHE N N 15 117.747 0.059 . 1 . . . . 400 PHE N . 18516 1 481 . 1 1 101 101 GLU H H 1 7.305 0.001 . 1 . . . . 401 GLU HN . 18516 1 482 . 1 1 101 101 GLU C C 13 175.460 0.000 . 1 . . . . 401 GLU CO . 18516 1 483 . 1 1 101 101 GLU CA C 13 56.478 0.003 . 1 . . . . 401 GLU CA . 18516 1 484 . 1 1 101 101 GLU CB C 13 30.517 0.007 . 1 . . . . 401 GLU CB . 18516 1 485 . 1 1 101 101 GLU N N 15 119.455 0.009 . 1 . . . . 401 GLU N . 18516 1 486 . 1 1 102 102 ALA H H 1 7.809 0.001 . 1 . . . . 402 ALA HN . 18516 1 487 . 1 1 102 102 ALA C C 13 176.585 0.000 . 1 . . . . 402 ALA CO . 18516 1 488 . 1 1 102 102 ALA CA C 13 52.441 0.016 . 1 . . . . 402 ALA CA . 18516 1 489 . 1 1 102 102 ALA CB C 13 19.082 0.006 . 1 . . . . 402 ALA CB . 18516 1 490 . 1 1 102 102 ALA N N 15 124.795 0.003 . 1 . . . . 402 ALA N . 18516 1 491 . 1 1 103 103 LYS H H 1 7.737 0.001 . 1 . . . . 403 LYS HN . 18516 1 492 . 1 1 103 103 LYS CA C 13 57.659 0.000 . 1 . . . . 403 LYS CA . 18516 1 493 . 1 1 103 103 LYS CB C 13 33.708 0.000 . 1 . . . . 403 LYS CB . 18516 1 494 . 1 1 103 103 LYS N N 15 126.182 0.014 . 1 . . . . 403 LYS N . 18516 1 stop_ save_