data_19596 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19596 _Entry.Title ; C-terminal disordered region of the pancreatic duodenal homeobox protein 1 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-11-01 _Entry.Accession_date 2013-11-01 _Entry.Last_release_date 2014-02-11 _Entry.Original_release_date 2014-02-11 _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 Debashish Sahu . . . 19596 2 Monique Bastidas . . . 19596 3 Scott Showalter . A. . 19596 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19596 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 261 19596 '15N chemical shifts' 74 19596 '1H chemical shifts' 342 19596 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 . . 2014-02-11 2013-11-01 original author . 19596 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19596 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 24333248 _Citation.Full_citation . _Citation.Title 'Generating NMR chemical shift assignments of intrinsically disordered proteins using carbon-detected NMR methods.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Anal. Biochem.' _Citation.Journal_name_full 'Analytical biochemistry' _Citation.Journal_volume 449C _Citation.Journal_issue . _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 17 _Citation.Page_last 25 _Citation.Year 2013 _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 Debashish Sahu . . . 19596 1 2 Monique Bastidas . . . 19596 1 3 Scott Showalter . A. . 19596 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'amino-acid filtered NMR' 19596 1 'carbon detect NMR' 19596 1 'intrinsically disordered proteins' 19596 1 Pdx1 19596 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19596 _Assembly.ID 1 _Assembly.Name pdx1c _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 8088.9849 _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 'c-terminal of pancreatic duodenal homeobox protein 1' 1 $pdx1c A . yes native no no . . . 19596 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_pdx1c _Entity.Sf_category entity _Entity.Sf_framecode pdx1c _Entity.Entry_ID 19596 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name pdx1c _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 ; GPGEEDKKRGGGTAVGGGGV AEPEQDCAVTSGEELLALPP PPPPGGAVPPAAPVAAREGR LPPGLSASPQPSSVAPRRPQ EPR ; _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 83 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 8088.9849 _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 DBJ BAG74161 . "pancreatic and duodenal homeobox 1 [synthetic construct]" . . . . . 96.39 283 100.00 100.00 9.68e-42 . . . . 19596 1 2 no EMBL CAA68169 . "insulin promoter factor 1 (IPF-1) [Homo sapiens]" . . . . . 96.39 283 100.00 100.00 9.68e-42 . . . . 19596 1 3 no GB AAA74012 . "insulin promoter factor 1 [Homo sapiens]" . . . . . 96.39 283 100.00 100.00 9.68e-42 . . . . 19596 1 4 no GB AAA88820 . "insulin promoter factor 1 [Homo sapiens]" . . . . . 96.39 283 100.00 100.00 9.68e-42 . . . . 19596 1 5 no GB AAB47101 . "insulin promoter factor 1 [Homo sapiens]" . . . . . 96.39 283 100.00 100.00 9.68e-42 . . . . 19596 1 6 no GB AAB88463 . "insulin promoter factor 1 [Homo sapiens]" . . . . . 96.39 283 100.00 100.00 9.68e-42 . . . . 19596 1 7 no GB AAC05157 . "insulin upstream factor 1 [Homo sapiens]" . . . . . 96.39 283 97.50 97.50 1.75e-40 . . . . 19596 1 8 no REF NP_000200 . "pancreas/duodenum homeobox protein 1 [Homo sapiens]" . . . . . 96.39 283 100.00 100.00 9.68e-42 . . . . 19596 1 9 no REF NP_001074947 . "pancreas/duodenum homeobox protein 1 [Pan troglodytes]" . . . . . 96.39 283 100.00 100.00 9.68e-42 . . . . 19596 1 10 no REF XP_001096758 . "PREDICTED: pancreas/duodenum homeobox protein 1-like [Macaca mulatta]" . . . . . 96.39 281 97.50 97.50 1.42e-38 . . . . 19596 1 11 no REF XP_002748960 . "PREDICTED: pancreas/duodenum homeobox protein 1 [Callithrix jacchus]" . . . . . 96.39 282 97.50 97.50 1.84e-40 . . . . 19596 1 12 no REF XP_002824168 . "PREDICTED: pancreas/duodenum homeobox protein 1 [Pongo abelii]" . . . . . 96.39 283 98.75 100.00 1.33e-41 . . . . 19596 1 13 no SP A1YF08 . "RecName: Full=Pancreas/duodenum homeobox protein 1; AltName: Full=Homeodomain protein PDX1; AltName: Full=Insulin promoter fact" . . . . . 96.39 284 100.00 100.00 1.19e-41 . . . . 19596 1 14 no SP A1YG85 . "RecName: Full=Pancreas/duodenum homeobox protein 1; AltName: Full=Homeodomain protein PDX1; AltName: Full=Insulin promoter fact" . . . . . 96.39 283 100.00 100.00 1.17e-41 . . . . 19596 1 15 no SP A2T756 . "RecName: Full=Pancreas/duodenum homeobox protein 1; AltName: Full=Homeodomain protein PDX1; AltName: Full=Insulin promoter fact" . . . . . 96.39 283 100.00 100.00 9.68e-42 . . . . 19596 1 16 no SP P52945 . "RecName: Full=Pancreas/duodenum homeobox protein 1; Short=PDX-1; AltName: Full=Glucose-sensitive factor; Short=GSF; AltName: Fu" . . . . . 96.39 283 100.00 100.00 9.68e-42 . . . . 19596 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 1 201 GLY . 19596 1 2 202 PRO . 19596 1 3 203 GLY . 19596 1 4 204 GLU . 19596 1 5 205 GLU . 19596 1 6 206 ASP . 19596 1 7 207 LYS . 19596 1 8 208 LYS . 19596 1 9 209 ARG . 19596 1 10 210 GLY . 19596 1 11 211 GLY . 19596 1 12 212 GLY . 19596 1 13 213 THR . 19596 1 14 214 ALA . 19596 1 15 215 VAL . 19596 1 16 216 GLY . 19596 1 17 217 GLY . 19596 1 18 218 GLY . 19596 1 19 219 GLY . 19596 1 20 220 VAL . 19596 1 21 221 ALA . 19596 1 22 222 GLU . 19596 1 23 223 PRO . 19596 1 24 224 GLU . 19596 1 25 225 GLN . 19596 1 26 226 ASP . 19596 1 27 227 CYS . 19596 1 28 228 ALA . 19596 1 29 229 VAL . 19596 1 30 230 THR . 19596 1 31 231 SER . 19596 1 32 232 GLY . 19596 1 33 233 GLU . 19596 1 34 234 GLU . 19596 1 35 235 LEU . 19596 1 36 236 LEU . 19596 1 37 237 ALA . 19596 1 38 238 LEU . 19596 1 39 239 PRO . 19596 1 40 240 PRO . 19596 1 41 241 PRO . 19596 1 42 242 PRO . 19596 1 43 243 PRO . 19596 1 44 244 PRO . 19596 1 45 245 GLY . 19596 1 46 246 GLY . 19596 1 47 247 ALA . 19596 1 48 248 VAL . 19596 1 49 249 PRO . 19596 1 50 250 PRO . 19596 1 51 251 ALA . 19596 1 52 252 ALA . 19596 1 53 253 PRO . 19596 1 54 254 VAL . 19596 1 55 255 ALA . 19596 1 56 256 ALA . 19596 1 57 257 ARG . 19596 1 58 258 GLU . 19596 1 59 259 GLY . 19596 1 60 260 ARG . 19596 1 61 261 LEU . 19596 1 62 262 PRO . 19596 1 63 263 PRO . 19596 1 64 264 GLY . 19596 1 65 265 LEU . 19596 1 66 266 SER . 19596 1 67 267 ALA . 19596 1 68 268 SER . 19596 1 69 269 PRO . 19596 1 70 270 GLN . 19596 1 71 271 PRO . 19596 1 72 272 SER . 19596 1 73 273 SER . 19596 1 74 274 VAL . 19596 1 75 275 ALA . 19596 1 76 276 PRO . 19596 1 77 277 ARG . 19596 1 78 278 ARG . 19596 1 79 279 PRO . 19596 1 80 280 GLN . 19596 1 81 281 GLU . 19596 1 82 282 PRO . 19596 1 83 283 ARG . 19596 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 19596 1 . PRO 2 2 19596 1 . GLY 3 3 19596 1 . GLU 4 4 19596 1 . GLU 5 5 19596 1 . ASP 6 6 19596 1 . LYS 7 7 19596 1 . LYS 8 8 19596 1 . ARG 9 9 19596 1 . GLY 10 10 19596 1 . GLY 11 11 19596 1 . GLY 12 12 19596 1 . THR 13 13 19596 1 . ALA 14 14 19596 1 . VAL 15 15 19596 1 . GLY 16 16 19596 1 . GLY 17 17 19596 1 . GLY 18 18 19596 1 . GLY 19 19 19596 1 . VAL 20 20 19596 1 . ALA 21 21 19596 1 . GLU 22 22 19596 1 . PRO 23 23 19596 1 . GLU 24 24 19596 1 . GLN 25 25 19596 1 . ASP 26 26 19596 1 . CYS 27 27 19596 1 . ALA 28 28 19596 1 . VAL 29 29 19596 1 . THR 30 30 19596 1 . SER 31 31 19596 1 . GLY 32 32 19596 1 . GLU 33 33 19596 1 . GLU 34 34 19596 1 . LEU 35 35 19596 1 . LEU 36 36 19596 1 . ALA 37 37 19596 1 . LEU 38 38 19596 1 . PRO 39 39 19596 1 . PRO 40 40 19596 1 . PRO 41 41 19596 1 . PRO 42 42 19596 1 . PRO 43 43 19596 1 . PRO 44 44 19596 1 . GLY 45 45 19596 1 . GLY 46 46 19596 1 . ALA 47 47 19596 1 . VAL 48 48 19596 1 . PRO 49 49 19596 1 . PRO 50 50 19596 1 . ALA 51 51 19596 1 . ALA 52 52 19596 1 . PRO 53 53 19596 1 . VAL 54 54 19596 1 . ALA 55 55 19596 1 . ALA 56 56 19596 1 . ARG 57 57 19596 1 . GLU 58 58 19596 1 . GLY 59 59 19596 1 . ARG 60 60 19596 1 . LEU 61 61 19596 1 . PRO 62 62 19596 1 . PRO 63 63 19596 1 . GLY 64 64 19596 1 . LEU 65 65 19596 1 . SER 66 66 19596 1 . ALA 67 67 19596 1 . SER 68 68 19596 1 . PRO 69 69 19596 1 . GLN 70 70 19596 1 . PRO 71 71 19596 1 . SER 72 72 19596 1 . SER 73 73 19596 1 . VAL 74 74 19596 1 . ALA 75 75 19596 1 . PRO 76 76 19596 1 . ARG 77 77 19596 1 . ARG 78 78 19596 1 . PRO 79 79 19596 1 . GLN 80 80 19596 1 . GLU 81 81 19596 1 . PRO 82 82 19596 1 . ARG 83 83 19596 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 19596 _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 $pdx1c . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 19596 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 19596 _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 $pdx1c . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET49-b . . . 'artifical gene subcloned into Xma1 and EcoRI sites in pET49-b plasmid' . . 19596 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19596 _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 pdx1c '[U-99% 13C; U-99% 15N]' . . 1 $pdx1c . . 0.8 . . mM 0.2 . . . 19596 1 2 'cacodylate buffer pH 6.5' 'natural abundance' . . . . . . 50 . . mM . . . . 19596 1 3 'potassium chloride' 'natural abundance' . . . . . . 50 . . mM . . . . 19596 1 4 DTT 'natural abundance' . . . . . . 1 . . mM . . . . 19596 1 5 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19596 1 6 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 19596 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 19596 _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 19596 1 pH 6.5 . pH 19596 1 pressure 1 . atm 19596 1 temperature 298 . K 19596 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 19596 _Software.ID 1 _Software.Name TOPSPIN _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 19596 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 19596 1 processing 19596 1 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19596 _Software.ID 2 _Software.Name SPARKY _Software.Version 3.113 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 19596 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19596 2 'data analysis' 19596 2 'peak picking' 19596 2 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 19596 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 19596 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _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 19596 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 500 . . . 19596 1 2 spectrometer_2 Bruker Avance . 600 . . . 19596 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 19596 _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 '3D (HN-flip)N(CA)CON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 2 '3D (HN-flip)N(CA)NCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19596 1 3 '2D (HN-flip)CON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 4 '2D (HACA)CON' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 5 '2D CACON THR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 6 '2D CANCO THR' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 7 '2D CACON TAVI' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 8 '2D CANCO TAVI' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 9 '2D CACON SER' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 10 '2D CANCO SER' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 11 '2D CACON LEU/ALA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 12 '2D CANCO LEU/ALA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 13 '2D CACON ALA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 14 '2D CANCO ALA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 15 '2D CACON GLY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19596 1 16 '2D CANCO GLY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 19596 1 17 '2D CACON GLU' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19596 1 18 '2D CANCO GLU' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19596 1 19 '2D CANCO ASP' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19596 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 19596 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19596 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19596 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19596 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 19596 _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 '3D (HN-flip)N(CA)CON' . . . 19596 1 2 '3D (HN-flip)N(CA)NCO' . . . 19596 1 3 '2D (HN-flip)CON' . . . 19596 1 4 '2D (HACA)CON' . . . 19596 1 5 '2D CACON THR' . . . 19596 1 6 '2D CANCO THR' . . . 19596 1 7 '2D CACON TAVI' . . . 19596 1 8 '2D CANCO TAVI' . . . 19596 1 9 '2D CACON SER' . . . 19596 1 10 '2D CANCO SER' . . . 19596 1 11 '2D CACON LEU/ALA' . . . 19596 1 12 '2D CANCO LEU/ALA' . . . 19596 1 13 '2D CACON ALA' . . . 19596 1 14 '2D CANCO ALA' . . . 19596 1 15 '2D CACON GLY' . . . 19596 1 16 '2D CANCO GLY' . . . 19596 1 17 '2D CACON GLU' . . . 19596 1 18 '2D CANCO GLU' . . . 19596 1 19 '2D CANCO ASP' . . . 19596 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 PRO HA H 1 4.313 0.000 . 1 . . . . 2 PRO HA . 19596 1 2 . 1 1 2 2 PRO HB2 H 1 2.192 0.000 . 2 . . . . 2 PRO HB2 . 19596 1 3 . 1 1 2 2 PRO HB3 H 1 2.192 0.000 . 2 . . . . 2 PRO HB3 . 19596 1 4 . 1 1 2 2 PRO HG2 H 1 1.777 0.000 . 2 . . . . 2 PRO HG2 . 19596 1 5 . 1 1 2 2 PRO HG3 H 1 1.777 0.000 . 2 . . . . 2 PRO HG3 . 19596 1 6 . 1 1 2 2 PRO HD2 H 1 3.476 0.000 . 2 . . . . 2 PRO HD2 . 19596 1 7 . 1 1 2 2 PRO HD3 H 1 3.476 0.000 . 2 . . . . 2 PRO HD3 . 19596 1 8 . 1 1 2 2 PRO C C 13 174.972 0.003 . 1 . . . . 2 PRO C . 19596 1 9 . 1 1 3 3 GLY HA2 H 1 3.827 0.000 . 2 . . . . 3 GLY HA2 . 19596 1 10 . 1 1 3 3 GLY HA3 H 1 3.827 0.000 . 2 . . . . 3 GLY HA3 . 19596 1 11 . 1 1 3 3 GLY C C 13 171.865 0.006 . 1 . . . . 3 GLY C . 19596 1 12 . 1 1 3 3 GLY CA C 13 42.663 0.000 . 1 . . . . 3 GLY CA . 19596 1 13 . 1 1 3 3 GLY N N 15 109.747 0.000 . 1 . . . . 3 GLY N . 19596 1 14 . 1 1 4 4 GLU N N 15 120.257 0.012 . 1 . . . . 4 GLU N . 19596 1 15 . 1 1 5 5 GLU HA H 1 4.171 0.004 . 1 . . . . 5 GLU HA . 19596 1 16 . 1 1 5 5 GLU HB2 H 1 2.057 0.000 . 2 . . . . 5 GLU HB2 . 19596 1 17 . 1 1 5 5 GLU HB3 H 1 2.057 0.000 . 2 . . . . 5 GLU HB3 . 19596 1 18 . 1 1 5 5 GLU C C 13 173.832 0.003 . 1 . . . . 5 GLU C . 19596 1 19 . 1 1 5 5 GLU CA C 13 53.903 0.000 . 1 . . . . 5 GLU CA . 19596 1 20 . 1 1 5 5 GLU CB C 13 27.168 0.000 . 1 . . . . 5 GLU CB . 19596 1 21 . 1 1 5 5 GLU CG C 13 33.411 0.000 . 1 . . . . 5 GLU CG . 19596 1 22 . 1 1 5 5 GLU N N 15 121.216 0.000 . 1 . . . . 5 GLU N . 19596 1 23 . 1 1 6 6 ASP HA H 1 4.407 0.000 . 1 . . . . 6 ASP HA . 19596 1 24 . 1 1 6 6 ASP C C 13 173.930 0.007 . 1 . . . . 6 ASP C . 19596 1 25 . 1 1 6 6 ASP CA C 13 51.787 0.000 . 1 . . . . 6 ASP CA . 19596 1 26 . 1 1 6 6 ASP CB C 13 37.547 0.000 . 1 . . . . 6 ASP CB . 19596 1 27 . 1 1 6 6 ASP N N 15 121.154 0.035 . 1 . . . . 6 ASP N . 19596 1 28 . 1 1 7 7 LYS HA H 1 4.134 0.000 . 1 . . . . 7 LYS HA . 19596 1 29 . 1 1 7 7 LYS HG2 H 1 1.514 0.000 . 2 . . . . 7 LYS HG2 . 19596 1 30 . 1 1 7 7 LYS HG3 H 1 1.514 0.000 . 2 . . . . 7 LYS HG3 . 19596 1 31 . 1 1 7 7 LYS HE2 H 1 2.850 0.000 . 2 . . . . 7 LYS HE2 . 19596 1 32 . 1 1 7 7 LYS HE3 H 1 2.850 0.000 . 2 . . . . 7 LYS HE3 . 19596 1 33 . 1 1 7 7 LYS C C 13 174.179 0.017 . 1 . . . . 7 LYS C . 19596 1 34 . 1 1 7 7 LYS CA C 13 53.737 0.000 . 1 . . . . 7 LYS CA . 19596 1 35 . 1 1 7 7 LYS CB C 13 29.802 0.000 . 1 . . . . 7 LYS CB . 19596 1 36 . 1 1 7 7 LYS CG C 13 21.609 0.000 . 1 . . . . 7 LYS CG . 19596 1 37 . 1 1 7 7 LYS CD C 13 25.847 0.000 . 1 . . . . 7 LYS CD . 19596 1 38 . 1 1 7 7 LYS CE C 13 39.136 0.000 . 1 . . . . 7 LYS CE . 19596 1 39 . 1 1 7 7 LYS N N 15 121.498 0.016 . 1 . . . . 7 LYS N . 19596 1 40 . 1 1 8 8 LYS HA H 1 4.134 0.000 . 1 . . . . 8 LYS HA . 19596 1 41 . 1 1 8 8 LYS HG2 H 1 1.540 0.000 . 2 . . . . 8 LYS HG2 . 19596 1 42 . 1 1 8 8 LYS HG3 H 1 1.540 0.000 . 2 . . . . 8 LYS HG3 . 19596 1 43 . 1 1 8 8 LYS HE2 H 1 2.863 0.000 . 2 . . . . 8 LYS HE2 . 19596 1 44 . 1 1 8 8 LYS HE3 H 1 2.863 0.000 . 2 . . . . 8 LYS HE3 . 19596 1 45 . 1 1 8 8 LYS C C 13 174.140 0.003 . 1 . . . . 8 LYS C . 19596 1 46 . 1 1 8 8 LYS CA C 13 53.953 0.000 . 1 . . . . 8 LYS CA . 19596 1 47 . 1 1 8 8 LYS CB C 13 29.528 0.000 . 1 . . . . 8 LYS CB . 19596 1 48 . 1 1 8 8 LYS CG C 13 21.909 0.000 . 1 . . . . 8 LYS CG . 19596 1 49 . 1 1 8 8 LYS CE C 13 39.185 0.000 . 1 . . . . 8 LYS CE . 19596 1 50 . 1 1 8 8 LYS N N 15 121.307 0.032 . 1 . . . . 8 LYS N . 19596 1 51 . 1 1 9 9 ARG HA H 1 4.186 0.000 . 1 . . . . 9 ARG HA . 19596 1 52 . 1 1 9 9 ARG HB2 H 1 1.714 0.000 . 2 . . . . 9 ARG HB2 . 19596 1 53 . 1 1 9 9 ARG HB3 H 1 1.714 0.000 . 2 . . . . 9 ARG HB3 . 19596 1 54 . 1 1 9 9 ARG HD2 H 1 3.077 0.000 . 2 . . . . 9 ARG HD2 . 19596 1 55 . 1 1 9 9 ARG HD3 H 1 3.077 0.000 . 2 . . . . 9 ARG HD3 . 19596 1 56 . 1 1 9 9 ARG C C 13 174.200 0.003 . 1 . . . . 9 ARG C . 19596 1 57 . 1 1 9 9 ARG CA C 13 53.305 0.000 . 1 . . . . 9 ARG CA . 19596 1 58 . 1 1 9 9 ARG CB C 13 27.665 0.000 . 1 . . . . 9 ARG CB . 19596 1 59 . 1 1 9 9 ARG CG C 13 24.249 0.000 . 1 . . . . 9 ARG CG . 19596 1 60 . 1 1 9 9 ARG CD C 13 40.399 0.000 . 1 . . . . 9 ARG CD . 19596 1 61 . 1 1 9 9 ARG N N 15 121.706 0.022 . 1 . . . . 9 ARG N . 19596 1 62 . 1 1 10 10 GLY HA2 H 1 3.852 0.000 . 2 . . . . 10 GLY HA2 . 19596 1 63 . 1 1 10 10 GLY HA3 H 1 3.852 0.000 . 2 . . . . 10 GLY HA3 . 19596 1 64 . 1 1 10 10 GLY C C 13 172.063 0.002 . 1 . . . . 10 GLY C . 19596 1 65 . 1 1 10 10 GLY N N 15 109.943 0.016 . 1 . . . . 10 GLY N . 19596 1 66 . 1 1 11 11 GLY N N 15 108.626 0.000 . 1 . . . . 11 GLY N . 19596 1 67 . 1 1 12 12 GLY HA2 H 1 3.897 0.000 . 2 . . . . 12 GLY HA2 . 19596 1 68 . 1 1 12 12 GLY HA3 H 1 3.897 0.000 . 2 . . . . 12 GLY HA3 . 19596 1 69 . 1 1 12 12 GLY C C 13 171.676 0.010 . 1 . . . . 12 GLY C . 19596 1 70 . 1 1 12 12 GLY CA C 13 42.345 0.000 . 1 . . . . 12 GLY CA . 19596 1 71 . 1 1 12 12 GLY N N 15 108.765 0.000 . 1 . . . . 12 GLY N . 19596 1 72 . 1 1 13 13 THR HA H 1 4.152 0.002 . 1 . . . . 13 THR HA . 19596 1 73 . 1 1 13 13 THR HG21 H 1 1.069 0.000 . 1 . . . . 13 THR HG2 . 19596 1 74 . 1 1 13 13 THR HG22 H 1 1.069 0.000 . 1 . . . . 13 THR HG2 . 19596 1 75 . 1 1 13 13 THR HG23 H 1 1.069 0.000 . 1 . . . . 13 THR HG2 . 19596 1 76 . 1 1 13 13 THR C C 13 171.688 0.003 . 1 . . . . 13 THR C . 19596 1 77 . 1 1 13 13 THR CA C 13 58.860 0.000 . 1 . . . . 13 THR CA . 19596 1 78 . 1 1 13 13 THR CB C 13 66.969 0.000 . 1 . . . . 13 THR CB . 19596 1 79 . 1 1 13 13 THR CG2 C 13 18.586 0.000 . 1 . . . . 13 THR CG2 . 19596 1 80 . 1 1 13 13 THR N N 15 113.616 0.038 . 1 . . . . 13 THR N . 19596 1 81 . 1 1 14 14 ALA HA H 1 4.245 0.000 . 1 . . . . 14 ALA HA . 19596 1 82 . 1 1 14 14 ALA HB1 H 1 1.245 0.000 . 1 . . . . 14 ALA HB1 . 19596 1 83 . 1 1 14 14 ALA HB2 H 1 1.245 0.000 . 1 . . . . 14 ALA HB2 . 19596 1 84 . 1 1 14 14 ALA HB3 H 1 1.245 0.000 . 1 . . . . 14 ALA HB3 . 19596 1 85 . 1 1 14 14 ALA C C 13 175.067 0.003 . 1 . . . . 14 ALA C . 19596 1 86 . 1 1 14 14 ALA CA C 13 49.580 0.000 . 1 . . . . 14 ALA CA . 19596 1 87 . 1 1 14 14 ALA CB C 13 16.163 0.000 . 1 . . . . 14 ALA CB . 19596 1 88 . 1 1 14 14 ALA N N 15 126.650 0.036 . 1 . . . . 14 ALA N . 19596 1 89 . 1 1 15 15 VAL HA H 1 3.980 0.000 . 1 . . . . 15 VAL HA . 19596 1 90 . 1 1 15 15 VAL HB H 1 1.956 0.001 . 1 . . . . 15 VAL HB . 19596 1 91 . 1 1 15 15 VAL HG11 H 1 0.816 0.000 . 2 . . . . 15 VAL HG11 . 19596 1 92 . 1 1 15 15 VAL HG12 H 1 0.816 0.000 . 2 . . . . 15 VAL HG12 . 19596 1 93 . 1 1 15 15 VAL HG13 H 1 0.816 0.000 . 2 . . . . 15 VAL HG13 . 19596 1 94 . 1 1 15 15 VAL HG21 H 1 0.816 0.000 . 2 . . . . 15 VAL HG21 . 19596 1 95 . 1 1 15 15 VAL HG22 H 1 0.816 0.000 . 2 . . . . 15 VAL HG22 . 19596 1 96 . 1 1 15 15 VAL HG23 H 1 0.816 0.000 . 2 . . . . 15 VAL HG23 . 19596 1 97 . 1 1 15 15 VAL C C 13 174.205 0.002 . 1 . . . . 15 VAL C . 19596 1 98 . 1 1 15 15 VAL CA C 13 59.605 0.000 . 1 . . . . 15 VAL CA . 19596 1 99 . 1 1 15 15 VAL CB C 13 29.693 0.000 . 1 . . . . 15 VAL CB . 19596 1 100 . 1 1 15 15 VAL CG1 C 13 19.849 0.000 . 2 . . . . 15 VAL CG1 . 19596 1 101 . 1 1 15 15 VAL CG2 C 13 19.849 0.000 . 2 . . . . 15 VAL CG2 . 19596 1 102 . 1 1 15 15 VAL N N 15 119.507 0.015 . 1 . . . . 15 VAL N . 19596 1 103 . 1 1 16 16 GLY HA2 H 1 3.877 0.002 . 2 . . . . 16 GLY HA2 . 19596 1 104 . 1 1 16 16 GLY HA3 H 1 3.877 0.002 . 2 . . . . 16 GLY HA3 . 19596 1 105 . 1 1 16 16 GLY C C 13 172.076 0.001 . 1 . . . . 16 GLY C . 19596 1 106 . 1 1 16 16 GLY CA C 13 42.399 0.000 . 1 . . . . 16 GLY CA . 19596 1 107 . 1 1 16 16 GLY N N 15 112.603 0.030 . 1 . . . . 16 GLY N . 19596 1 108 . 1 1 17 17 GLY HA2 H 1 3.868 0.000 . 2 . . . . 17 GLY HA2 . 19596 1 109 . 1 1 17 17 GLY HA3 H 1 3.868 0.000 . 2 . . . . 17 GLY HA3 . 19596 1 110 . 1 1 17 17 GLY C C 13 172.185 0.001 . 1 . . . . 17 GLY C . 19596 1 111 . 1 1 17 17 GLY N N 15 108.816 0.069 . 1 . . . . 17 GLY N . 19596 1 112 . 1 1 18 18 GLY C C 13 171.985 0.000 . 1 . . . . 18 GLY C . 19596 1 113 . 1 1 18 18 GLY N N 15 108.696 0.018 . 1 . . . . 18 GLY N . 19596 1 114 . 1 1 19 19 GLY HA2 H 1 3.840 0.000 . 2 . . . . 19 GLY HA2 . 19596 1 115 . 1 1 19 19 GLY HA3 H 1 3.840 0.000 . 2 . . . . 19 GLY HA3 . 19596 1 116 . 1 1 19 19 GLY C C 13 171.250 0.004 . 1 . . . . 19 GLY C . 19596 1 117 . 1 1 19 19 GLY CA C 13 42.199 0.000 . 1 . . . . 19 GLY CA . 19596 1 118 . 1 1 19 19 GLY N N 15 108.765 0.000 . 1 . . . . 19 GLY N . 19596 1 119 . 1 1 20 20 VAL HA H 1 4.010 0.000 . 1 . . . . 20 VAL HA . 19596 1 120 . 1 1 20 20 VAL HB H 1 1.939 0.000 . 1 . . . . 20 VAL HB . 19596 1 121 . 1 1 20 20 VAL HG11 H 1 0.785 0.000 . 2 . . . . 20 VAL HG11 . 19596 1 122 . 1 1 20 20 VAL HG12 H 1 0.785 0.000 . 2 . . . . 20 VAL HG12 . 19596 1 123 . 1 1 20 20 VAL HG13 H 1 0.785 0.000 . 2 . . . . 20 VAL HG13 . 19596 1 124 . 1 1 20 20 VAL HG21 H 1 0.785 0.000 . 2 . . . . 20 VAL HG21 . 19596 1 125 . 1 1 20 20 VAL HG22 H 1 0.785 0.000 . 2 . . . . 20 VAL HG22 . 19596 1 126 . 1 1 20 20 VAL HG23 H 1 0.785 0.000 . 2 . . . . 20 VAL HG23 . 19596 1 127 . 1 1 20 20 VAL C C 13 173.033 0.004 . 1 . . . . 20 VAL C . 19596 1 128 . 1 1 20 20 VAL CA C 13 58.711 0.000 . 1 . . . . 20 VAL CA . 19596 1 129 . 1 1 20 20 VAL CB C 13 29.942 0.000 . 1 . . . . 20 VAL CB . 19596 1 130 . 1 1 20 20 VAL CG1 C 13 19.736 0.000 . 2 . . . . 20 VAL CG1 . 19596 1 131 . 1 1 20 20 VAL CG2 C 13 19.736 0.000 . 2 . . . . 20 VAL CG2 . 19596 1 132 . 1 1 20 20 VAL N N 15 118.964 0.019 . 1 . . . . 20 VAL N . 19596 1 133 . 1 1 21 21 ALA HA H 1 4.206 0.000 . 1 . . . . 21 ALA HA . 19596 1 134 . 1 1 21 21 ALA HB1 H 1 1.254 0.000 . 1 . . . . 21 ALA HB1 . 19596 1 135 . 1 1 21 21 ALA HB2 H 1 1.254 0.000 . 1 . . . . 21 ALA HB2 . 19596 1 136 . 1 1 21 21 ALA HB3 H 1 1.254 0.000 . 1 . . . . 21 ALA HB3 . 19596 1 137 . 1 1 21 21 ALA C C 13 174.543 0.004 . 1 . . . . 21 ALA C . 19596 1 138 . 1 1 21 21 ALA CA C 13 49.315 0.000 . 1 . . . . 21 ALA CA . 19596 1 139 . 1 1 21 21 ALA CB C 13 16.317 0.000 . 1 . . . . 21 ALA CB . 19596 1 140 . 1 1 21 21 ALA N N 15 127.900 0.048 . 1 . . . . 21 ALA N . 19596 1 141 . 1 1 22 22 GLU HA H 1 4.413 0.000 . 1 . . . . 22 GLU HA . 19596 1 142 . 1 1 22 22 GLU HB2 H 1 2.104 0.000 . 2 . . . . 22 GLU HB2 . 19596 1 143 . 1 1 22 22 GLU HB3 H 1 2.104 0.000 . 2 . . . . 22 GLU HB3 . 19596 1 144 . 1 1 22 22 GLU C C 13 171.855 0.003 . 1 . . . . 22 GLU C . 19596 1 145 . 1 1 22 22 GLU CA C 13 51.464 0.000 . 1 . . . . 22 GLU CA . 19596 1 146 . 1 1 22 22 GLU CB C 13 26.563 0.000 . 1 . . . . 22 GLU CB . 19596 1 147 . 1 1 22 22 GLU CG C 13 32.956 0.000 . 1 . . . . 22 GLU CG . 19596 1 148 . 1 1 22 22 GLU N N 15 121.723 0.029 . 1 . . . . 22 GLU N . 19596 1 149 . 1 1 23 23 PRO HA H 1 4.309 0.000 . 1 . . . . 23 PRO HA . 19596 1 150 . 1 1 23 23 PRO HB2 H 1 2.104 0.000 . 2 . . . . 23 PRO HB2 . 19596 1 151 . 1 1 23 23 PRO HB3 H 1 2.104 0.000 . 2 . . . . 23 PRO HB3 . 19596 1 152 . 1 1 23 23 PRO HG2 H 1 1.764 0.000 . 2 . . . . 23 PRO HG2 . 19596 1 153 . 1 1 23 23 PRO HG3 H 1 1.764 0.000 . 2 . . . . 23 PRO HG3 . 19596 1 154 . 1 1 23 23 PRO HD2 H 1 3.606 0.000 . 2 . . . . 23 PRO HD2 . 19596 1 155 . 1 1 23 23 PRO HD3 H 1 3.606 0.000 . 2 . . . . 23 PRO HD3 . 19596 1 156 . 1 1 23 23 PRO C C 13 174.260 0.012 . 1 . . . . 23 PRO C . 19596 1 157 . 1 1 23 23 PRO CA C 13 60.340 0.000 . 1 . . . . 23 PRO CA . 19596 1 158 . 1 1 23 23 PRO CB C 13 29.035 0.000 . 1 . . . . 23 PRO CB . 19596 1 159 . 1 1 23 23 PRO CG C 13 24.612 0.000 . 1 . . . . 23 PRO CG . 19596 1 160 . 1 1 23 23 PRO CD C 13 47.688 0.000 . 1 . . . . 23 PRO CD . 19596 1 161 . 1 1 23 23 PRO N N 15 136.932 0.010 . 1 . . . . 23 PRO N . 19596 1 162 . 1 1 24 24 GLU HA H 1 4.186 0.000 . 1 . . . . 24 GLU HA . 19596 1 163 . 1 1 24 24 GLU HB2 H 1 2.052 0.000 . 2 . . . . 24 GLU HB2 . 19596 1 164 . 1 1 24 24 GLU HB3 H 1 2.052 0.000 . 2 . . . . 24 GLU HB3 . 19596 1 165 . 1 1 24 24 GLU C C 13 173.848 0.014 . 1 . . . . 24 GLU C . 19596 1 166 . 1 1 24 24 GLU CA C 13 53.882 0.000 . 1 . . . . 24 GLU CA . 19596 1 167 . 1 1 24 24 GLU CB C 13 27.177 0.000 . 1 . . . . 24 GLU CB . 19596 1 168 . 1 1 24 24 GLU CG C 13 33.371 0.000 . 1 . . . . 24 GLU CG . 19596 1 169 . 1 1 24 24 GLU N N 15 120.829 0.035 . 1 . . . . 24 GLU N . 19596 1 170 . 1 1 25 25 GLN HA H 1 4.180 0.000 . 1 . . . . 25 GLN HA . 19596 1 171 . 1 1 25 25 GLN HB2 H 1 2.179 0.000 . 2 . . . . 25 GLN HB2 . 19596 1 172 . 1 1 25 25 GLN HB3 H 1 2.179 0.000 . 2 . . . . 25 GLN HB3 . 19596 1 173 . 1 1 25 25 GLN C C 13 172.811 0.001 . 1 . . . . 25 GLN C . 19596 1 174 . 1 1 25 25 GLN CA C 13 52.896 0.000 . 1 . . . . 25 GLN CA . 19596 1 175 . 1 1 25 25 GLN CB C 13 26.887 0.000 . 1 . . . . 25 GLN CB . 19596 1 176 . 1 1 25 25 GLN CG C 13 30.821 0.000 . 1 . . . . 25 GLN CG . 19596 1 177 . 1 1 25 25 GLN N N 15 121.010 0.003 . 1 . . . . 25 GLN N . 19596 1 178 . 1 1 26 26 ASP HA H 1 4.492 0.000 . 1 . . . . 26 ASP HA . 19596 1 179 . 1 1 26 26 ASP HB2 H 1 2.429 0.000 . 2 . . . . 26 ASP HB2 . 19596 1 180 . 1 1 26 26 ASP HB3 H 1 2.429 0.000 . 2 . . . . 26 ASP HB3 . 19596 1 181 . 1 1 26 26 ASP C C 13 173.348 0.005 . 1 . . . . 26 ASP C . 19596 1 182 . 1 1 26 26 ASP CA C 13 51.432 0.000 . 1 . . . . 26 ASP CA . 19596 1 183 . 1 1 26 26 ASP CB C 13 38.283 0.000 . 1 . . . . 26 ASP CB . 19596 1 184 . 1 1 26 26 ASP N N 15 121.787 0.027 . 1 . . . . 26 ASP N . 19596 1 185 . 1 1 27 27 CYS HA H 1 4.354 0.000 . 1 . . . . 27 CYS HA . 19596 1 186 . 1 1 27 27 CYS HB2 H 1 2.928 0.000 . 2 . . . . 27 CYS HB2 . 19596 1 187 . 1 1 27 27 CYS HB3 H 1 2.928 0.000 . 2 . . . . 27 CYS HB3 . 19596 1 188 . 1 1 27 27 CYS C C 13 171.738 0.002 . 1 . . . . 27 CYS C . 19596 1 189 . 1 1 27 27 CYS CA C 13 55.044 0.000 . 1 . . . . 27 CYS CA . 19596 1 190 . 1 1 27 27 CYS CB C 13 31.588 0.000 . 1 . . . . 27 CYS CB . 19596 1 191 . 1 1 27 27 CYS N N 15 120.144 0.039 . 1 . . . . 27 CYS N . 19596 1 192 . 1 1 28 28 ALA HA H 1 4.240 0.000 . 1 . . . . 28 ALA HA . 19596 1 193 . 1 1 28 28 ALA HB1 H 1 1.247 0.000 . 1 . . . . 28 ALA HB1 . 19596 1 194 . 1 1 28 28 ALA HB2 H 1 1.247 0.000 . 1 . . . . 28 ALA HB2 . 19596 1 195 . 1 1 28 28 ALA HB3 H 1 1.247 0.000 . 1 . . . . 28 ALA HB3 . 19596 1 196 . 1 1 28 28 ALA C C 13 174.852 0.003 . 1 . . . . 28 ALA C . 19596 1 197 . 1 1 28 28 ALA CA C 13 49.838 0.000 . 1 . . . . 28 ALA CA . 19596 1 198 . 1 1 28 28 ALA CB C 13 16.351 0.000 . 1 . . . . 28 ALA CB . 19596 1 199 . 1 1 28 28 ALA N N 15 125.953 0.026 . 1 . . . . 28 ALA N . 19596 1 200 . 1 1 29 29 VAL HA H 1 4.053 0.004 . 1 . . . . 29 VAL HA . 19596 1 201 . 1 1 29 29 VAL HB H 1 1.985 0.003 . 1 . . . . 29 VAL HB . 19596 1 202 . 1 1 29 29 VAL HG11 H 1 0.815 0.001 . 2 . . . . 29 VAL HG11 . 19596 1 203 . 1 1 29 29 VAL HG12 H 1 0.815 0.001 . 2 . . . . 29 VAL HG12 . 19596 1 204 . 1 1 29 29 VAL HG13 H 1 0.815 0.001 . 2 . . . . 29 VAL HG13 . 19596 1 205 . 1 1 29 29 VAL HG21 H 1 0.815 0.001 . 2 . . . . 29 VAL HG21 . 19596 1 206 . 1 1 29 29 VAL HG22 H 1 0.815 0.001 . 2 . . . . 29 VAL HG22 . 19596 1 207 . 1 1 29 29 VAL HG23 H 1 0.815 0.001 . 2 . . . . 29 VAL HG23 . 19596 1 208 . 1 1 29 29 VAL C C 13 173.813 0.003 . 1 . . . . 29 VAL C . 19596 1 209 . 1 1 29 29 VAL CA C 13 59.497 0.000 . 1 . . . . 29 VAL CA . 19596 1 210 . 1 1 29 29 VAL CB C 13 29.729 0.000 . 1 . . . . 29 VAL CB . 19596 1 211 . 1 1 29 29 VAL CG1 C 13 19.955 0.000 . 2 . . . . 29 VAL CG1 . 19596 1 212 . 1 1 29 29 VAL CG2 C 13 19.955 0.000 . 2 . . . . 29 VAL CG2 . 19596 1 213 . 1 1 29 29 VAL N N 15 119.185 0.019 . 1 . . . . 29 VAL N . 19596 1 214 . 1 1 30 30 THR HA H 1 4.200 0.000 . 1 . . . . 30 THR HA . 19596 1 215 . 1 1 30 30 THR HG21 H 1 1.072 0.000 . 1 . . . . 30 THR HG2 . 19596 1 216 . 1 1 30 30 THR HG22 H 1 1.072 0.000 . 1 . . . . 30 THR HG2 . 19596 1 217 . 1 1 30 30 THR HG23 H 1 1.072 0.000 . 1 . . . . 30 THR HG2 . 19596 1 218 . 1 1 30 30 THR C C 13 171.836 0.006 . 1 . . . . 30 THR C . 19596 1 219 . 1 1 30 30 THR CA C 13 58.856 0.000 . 1 . . . . 30 THR CA . 19596 1 220 . 1 1 30 30 THR CB C 13 66.926 0.000 . 1 . . . . 30 THR CB . 19596 1 221 . 1 1 30 30 THR CG2 C 13 18.586 0.000 . 1 . . . . 30 THR CG2 . 19596 1 222 . 1 1 30 30 THR N N 15 117.650 0.105 . 1 . . . . 30 THR N . 19596 1 223 . 1 1 31 31 SER HA H 1 4.366 0.000 . 1 . . . . 31 SER HA . 19596 1 224 . 1 1 31 31 SER C C 13 172.342 0.004 . 1 . . . . 31 SER C . 19596 1 225 . 1 1 31 31 SER CA C 13 55.591 0.000 . 1 . . . . 31 SER CA . 19596 1 226 . 1 1 31 31 SER N N 15 118.173 0.026 . 1 . . . . 31 SER N . 19596 1 227 . 1 1 32 32 GLY HA2 H 1 3.857 0.009 . 2 . . . . 32 GLY HA2 . 19596 1 228 . 1 1 32 32 GLY HA3 H 1 3.857 0.009 . 2 . . . . 32 GLY HA3 . 19596 1 229 . 1 1 32 32 GLY C C 13 171.805 0.003 . 1 . . . . 32 GLY C . 19596 1 230 . 1 1 32 32 GLY CA C 13 42.668 0.000 . 1 . . . . 32 GLY CA . 19596 1 231 . 1 1 32 32 GLY N N 15 111.033 0.013 . 1 . . . . 32 GLY N . 19596 1 232 . 1 1 33 33 GLU HA H 1 4.154 0.000 . 1 . . . . 33 GLU HA . 19596 1 233 . 1 1 33 33 GLU HB2 H 1 2.052 0.000 . 2 . . . . 33 GLU HB2 . 19596 1 234 . 1 1 33 33 GLU HB3 H 1 2.052 0.000 . 2 . . . . 33 GLU HB3 . 19596 1 235 . 1 1 33 33 GLU C C 13 174.101 0.002 . 1 . . . . 33 GLU C . 19596 1 236 . 1 1 33 33 GLU CA C 13 53.877 0.073 . 1 . . . . 33 GLU CA . 19596 1 237 . 1 1 33 33 GLU CB C 13 27.054 0.166 . 1 . . . . 33 GLU CB . 19596 1 238 . 1 1 33 33 GLU CG C 13 33.365 0.038 . 1 . . . . 33 GLU CG . 19596 1 239 . 1 1 33 33 GLU N N 15 120.633 0.055 . 1 . . . . 33 GLU N . 19596 1 240 . 1 1 34 34 GLU HA H 1 4.130 0.011 . 1 . . . . 34 GLU HA . 19596 1 241 . 1 1 34 34 GLU HB2 H 1 2.070 0.002 . 2 . . . . 34 GLU HB2 . 19596 1 242 . 1 1 34 34 GLU HB3 H 1 2.070 0.002 . 2 . . . . 34 GLU HB3 . 19596 1 243 . 1 1 34 34 GLU C C 13 173.848 0.005 . 1 . . . . 34 GLU C . 19596 1 244 . 1 1 34 34 GLU CA C 13 54.205 0.000 . 1 . . . . 34 GLU CA . 19596 1 245 . 1 1 34 34 GLU CB C 13 26.786 0.000 . 1 . . . . 34 GLU CB . 19596 1 246 . 1 1 34 34 GLU CG C 13 33.236 0.000 . 1 . . . . 34 GLU CG . 19596 1 247 . 1 1 34 34 GLU N N 15 121.739 0.117 . 1 . . . . 34 GLU N . 19596 1 248 . 1 1 35 35 LEU HA H 1 4.206 0.000 . 1 . . . . 35 LEU HA . 19596 1 249 . 1 1 35 35 LEU HB2 H 1 1.417 0.000 . 2 . . . . 35 LEU HB2 . 19596 1 250 . 1 1 35 35 LEU HB3 H 1 1.417 0.000 . 2 . . . . 35 LEU HB3 . 19596 1 251 . 1 1 35 35 LEU HD11 H 1 0.766 0.000 . 2 . . . . 35 LEU HD11 . 19596 1 252 . 1 1 35 35 LEU HD12 H 1 0.766 0.000 . 2 . . . . 35 LEU HD12 . 19596 1 253 . 1 1 35 35 LEU HD13 H 1 0.766 0.000 . 2 . . . . 35 LEU HD13 . 19596 1 254 . 1 1 35 35 LEU HD21 H 1 0.766 0.000 . 2 . . . . 35 LEU HD21 . 19596 1 255 . 1 1 35 35 LEU HD22 H 1 0.766 0.000 . 2 . . . . 35 LEU HD22 . 19596 1 256 . 1 1 35 35 LEU HD23 H 1 0.766 0.000 . 2 . . . . 35 LEU HD23 . 19596 1 257 . 1 1 35 35 LEU C C 13 174.556 0.005 . 1 . . . . 35 LEU C . 19596 1 258 . 1 1 35 35 LEU CA C 13 52.396 0.000 . 1 . . . . 35 LEU CA . 19596 1 259 . 1 1 35 35 LEU CB C 13 39.050 0.000 . 1 . . . . 35 LEU CB . 19596 1 260 . 1 1 35 35 LEU CG C 13 23.691 0.000 . 1 . . . . 35 LEU CG . 19596 1 261 . 1 1 35 35 LEU CD1 C 13 21.359 0.000 . 2 . . . . 35 LEU CD1 . 19596 1 262 . 1 1 35 35 LEU CD2 C 13 21.359 0.000 . 2 . . . . 35 LEU CD2 . 19596 1 263 . 1 1 35 35 LEU N N 15 122.829 0.053 . 1 . . . . 35 LEU N . 19596 1 264 . 1 1 36 36 LEU HA H 1 4.199 0.000 . 1 . . . . 36 LEU HA . 19596 1 265 . 1 1 36 36 LEU HB2 H 1 1.487 0.000 . 2 . . . . 36 LEU HB2 . 19596 1 266 . 1 1 36 36 LEU HB3 H 1 1.487 0.000 . 2 . . . . 36 LEU HB3 . 19596 1 267 . 1 1 36 36 LEU HD11 H 1 0.763 0.000 . 2 . . . . 36 LEU HD11 . 19596 1 268 . 1 1 36 36 LEU HD12 H 1 0.763 0.000 . 2 . . . . 36 LEU HD12 . 19596 1 269 . 1 1 36 36 LEU HD13 H 1 0.763 0.000 . 2 . . . . 36 LEU HD13 . 19596 1 270 . 1 1 36 36 LEU HD21 H 1 0.763 0.000 . 2 . . . . 36 LEU HD21 . 19596 1 271 . 1 1 36 36 LEU HD22 H 1 0.763 0.000 . 2 . . . . 36 LEU HD22 . 19596 1 272 . 1 1 36 36 LEU HD23 H 1 0.763 0.000 . 2 . . . . 36 LEU HD23 . 19596 1 273 . 1 1 36 36 LEU C C 13 174.001 0.002 . 1 . . . . 36 LEU C . 19596 1 274 . 1 1 36 36 LEU CA C 13 52.083 0.000 . 1 . . . . 36 LEU CA . 19596 1 275 . 1 1 36 36 LEU CB C 13 39.416 0.000 . 1 . . . . 36 LEU CB . 19596 1 276 . 1 1 36 36 LEU CG C 13 23.353 1.129 . 1 . . . . 36 LEU CG . 19596 1 277 . 1 1 36 36 LEU CD1 C 13 20.893 1.129 . 2 . . . . 36 LEU CD1 . 19596 1 278 . 1 1 36 36 LEU CD2 C 13 20.893 1.129 . 2 . . . . 36 LEU CD2 . 19596 1 279 . 1 1 36 36 LEU N N 15 122.413 0.015 . 1 . . . . 36 LEU N . 19596 1 280 . 1 1 37 37 ALA HA H 1 4.199 0.000 . 1 . . . . 37 ALA HA . 19596 1 281 . 1 1 37 37 ALA HB1 H 1 1.213 0.000 . 1 . . . . 37 ALA HB1 . 19596 1 282 . 1 1 37 37 ALA HB2 H 1 1.213 0.000 . 1 . . . . 37 ALA HB2 . 19596 1 283 . 1 1 37 37 ALA HB3 H 1 1.213 0.000 . 1 . . . . 37 ALA HB3 . 19596 1 284 . 1 1 37 37 ALA C C 13 174.345 0.001 . 1 . . . . 37 ALA C . 19596 1 285 . 1 1 37 37 ALA CA C 13 49.120 0.000 . 1 . . . . 37 ALA CA . 19596 1 286 . 1 1 37 37 ALA CB C 13 16.224 0.000 . 1 . . . . 37 ALA CB . 19596 1 287 . 1 1 37 37 ALA N N 15 124.527 0.044 . 1 . . . . 37 ALA N . 19596 1 288 . 1 1 38 38 LEU HA H 1 4.480 0.000 . 1 . . . . 38 LEU HA . 19596 1 289 . 1 1 38 38 LEU HB2 H 1 1.483 0.000 . 2 . . . . 38 LEU HB2 . 19596 1 290 . 1 1 38 38 LEU HB3 H 1 1.483 0.000 . 2 . . . . 38 LEU HB3 . 19596 1 291 . 1 1 38 38 LEU HD11 H 1 0.794 0.000 . 2 . . . . 38 LEU HD11 . 19596 1 292 . 1 1 38 38 LEU HD12 H 1 0.794 0.000 . 2 . . . . 38 LEU HD12 . 19596 1 293 . 1 1 38 38 LEU HD13 H 1 0.794 0.000 . 2 . . . . 38 LEU HD13 . 19596 1 294 . 1 1 38 38 LEU HD21 H 1 0.794 0.000 . 2 . . . . 38 LEU HD21 . 19596 1 295 . 1 1 38 38 LEU HD22 H 1 0.794 0.000 . 2 . . . . 38 LEU HD22 . 19596 1 296 . 1 1 38 38 LEU HD23 H 1 0.794 0.000 . 2 . . . . 38 LEU HD23 . 19596 1 297 . 1 1 38 38 LEU C C 13 172.075 0.007 . 1 . . . . 38 LEU C . 19596 1 298 . 1 1 38 38 LEU CA C 13 49.993 0.000 . 1 . . . . 38 LEU CA . 19596 1 299 . 1 1 38 38 LEU CB C 13 38.931 0.000 . 1 . . . . 38 LEU CB . 19596 1 300 . 1 1 38 38 LEU CG C 13 23.368 0.000 . 1 . . . . 38 LEU CG . 19596 1 301 . 1 1 38 38 LEU CD1 C 13 20.705 0.000 . 2 . . . . 38 LEU CD1 . 19596 1 302 . 1 1 38 38 LEU CD2 C 13 20.705 0.000 . 2 . . . . 38 LEU CD2 . 19596 1 303 . 1 1 38 38 LEU N N 15 123.029 0.011 . 1 . . . . 38 LEU N . 19596 1 304 . 1 1 39 39 PRO N N 15 137.449 0.022 . 1 . . . . 39 PRO N . 19596 1 305 . 1 1 42 42 PRO HA H 1 4.579 0.000 . 1 . . . . 42 PRO HA . 19596 1 306 . 1 1 42 42 PRO HB2 H 1 2.146 0.000 . 2 . . . . 42 PRO HB2 . 19596 1 307 . 1 1 42 42 PRO HB3 H 1 2.146 0.000 . 2 . . . . 42 PRO HB3 . 19596 1 308 . 1 1 42 42 PRO HG2 H 1 1.770 0.000 . 2 . . . . 42 PRO HG2 . 19596 1 309 . 1 1 42 42 PRO HG3 H 1 1.770 0.000 . 2 . . . . 42 PRO HG3 . 19596 1 310 . 1 1 42 42 PRO HD2 H 1 3.572 0.000 . 2 . . . . 42 PRO HD2 . 19596 1 311 . 1 1 42 42 PRO HD3 H 1 3.572 0.000 . 2 . . . . 42 PRO HD3 . 19596 1 312 . 1 1 42 42 PRO C C 13 172.309 0.002 . 1 . . . . 42 PRO C . 19596 1 313 . 1 1 43 43 PRO N N 15 135.696 0.005 . 1 . . . . 43 PRO N . 19596 1 314 . 1 1 44 44 PRO HA H 1 4.316 0.000 . 1 . . . . 44 PRO HA . 19596 1 315 . 1 1 44 44 PRO HB2 H 1 2.130 0.000 . 2 . . . . 44 PRO HB2 . 19596 1 316 . 1 1 44 44 PRO HB3 H 1 2.130 0.000 . 2 . . . . 44 PRO HB3 . 19596 1 317 . 1 1 44 44 PRO HG2 H 1 1.816 0.000 . 2 . . . . 44 PRO HG2 . 19596 1 318 . 1 1 44 44 PRO HG3 H 1 1.816 0.000 . 2 . . . . 44 PRO HG3 . 19596 1 319 . 1 1 44 44 PRO HD2 H 1 3.603 0.000 . 2 . . . . 44 PRO HD2 . 19596 1 320 . 1 1 44 44 PRO HD3 H 1 3.603 0.000 . 2 . . . . 44 PRO HD3 . 19596 1 321 . 1 1 44 44 PRO C C 13 175.089 0.001 . 1 . . . . 44 PRO C . 19596 1 322 . 1 1 44 44 PRO CA C 13 60.576 0.000 . 1 . . . . 44 PRO CA . 19596 1 323 . 1 1 44 44 PRO CB C 13 28.874 0.000 . 1 . . . . 44 PRO CB . 19596 1 324 . 1 1 44 44 PRO CG C 13 24.342 0.000 . 1 . . . . 44 PRO CG . 19596 1 325 . 1 1 44 44 PRO CD C 13 47.561 0.000 . 1 . . . . 44 PRO CD . 19596 1 326 . 1 1 45 45 GLY HA2 H 1 3.866 0.000 . 2 . . . . 45 GLY HA2 . 19596 1 327 . 1 1 45 45 GLY HA3 H 1 3.866 0.000 . 2 . . . . 45 GLY HA3 . 19596 1 328 . 1 1 45 45 GLY C C 13 171.945 0.024 . 1 . . . . 45 GLY C . 19596 1 329 . 1 1 45 45 GLY CA C 13 42.396 0.007 . 1 . . . . 45 GLY CA . 19596 1 330 . 1 1 45 45 GLY N N 15 109.426 0.028 . 1 . . . . 45 GLY N . 19596 1 331 . 1 1 46 46 GLY HA2 H 1 3.819 0.000 . 2 . . . . 46 GLY HA2 . 19596 1 332 . 1 1 46 46 GLY HA3 H 1 3.819 0.000 . 2 . . . . 46 GLY HA3 . 19596 1 333 . 1 1 46 46 GLY C C 13 170.870 0.001 . 1 . . . . 46 GLY C . 19596 1 334 . 1 1 46 46 GLY CA C 13 42.074 0.000 . 1 . . . . 46 GLY CA . 19596 1 335 . 1 1 46 46 GLY N N 15 108.645 0.052 . 1 . . . . 46 GLY N . 19596 1 336 . 1 1 47 47 ALA HA H 1 4.220 0.000 . 1 . . . . 47 ALA HA . 19596 1 337 . 1 1 47 47 ALA HB1 H 1 1.213 0.000 . 1 . . . . 47 ALA HB1 . 19596 1 338 . 1 1 47 47 ALA HB2 H 1 1.213 0.000 . 1 . . . . 47 ALA HB2 . 19596 1 339 . 1 1 47 47 ALA HB3 H 1 1.213 0.000 . 1 . . . . 47 ALA HB3 . 19596 1 340 . 1 1 47 47 ALA C C 13 174.755 0.001 . 1 . . . . 47 ALA C . 19596 1 341 . 1 1 47 47 ALA CA C 13 49.306 0.000 . 1 . . . . 47 ALA CA . 19596 1 342 . 1 1 47 47 ALA CB C 13 16.310 0.000 . 1 . . . . 47 ALA CB . 19596 1 343 . 1 1 47 47 ALA N N 15 123.473 0.016 . 1 . . . . 47 ALA N . 19596 1 344 . 1 1 48 48 VAL HA H 1 4.273 0.000 . 1 . . . . 48 VAL HA . 19596 1 345 . 1 1 48 48 VAL HB H 1 1.944 0.000 . 1 . . . . 48 VAL HB . 19596 1 346 . 1 1 48 48 VAL HG11 H 1 0.827 0.000 . 2 . . . . 48 VAL HG11 . 19596 1 347 . 1 1 48 48 VAL HG12 H 1 0.827 0.000 . 2 . . . . 48 VAL HG12 . 19596 1 348 . 1 1 48 48 VAL HG13 H 1 0.827 0.000 . 2 . . . . 48 VAL HG13 . 19596 1 349 . 1 1 48 48 VAL HG21 H 1 0.827 0.000 . 2 . . . . 48 VAL HG21 . 19596 1 350 . 1 1 48 48 VAL HG22 H 1 0.827 0.000 . 2 . . . . 48 VAL HG22 . 19596 1 351 . 1 1 48 48 VAL HG23 H 1 0.827 0.000 . 2 . . . . 48 VAL HG23 . 19596 1 352 . 1 1 48 48 VAL C C 13 171.504 0.002 . 1 . . . . 48 VAL C . 19596 1 353 . 1 1 48 48 VAL CA C 13 56.846 0.000 . 1 . . . . 48 VAL CA . 19596 1 354 . 1 1 48 48 VAL CB C 13 29.589 0.000 . 1 . . . . 48 VAL CB . 19596 1 355 . 1 1 48 48 VAL CG1 C 13 19.618 0.000 . 2 . . . . 48 VAL CG1 . 19596 1 356 . 1 1 48 48 VAL CG2 C 13 19.618 0.000 . 2 . . . . 48 VAL CG2 . 19596 1 357 . 1 1 48 48 VAL N N 15 121.382 0.011 . 1 . . . . 48 VAL N . 19596 1 358 . 1 1 49 49 PRO HA H 1 4.556 0.000 . 1 . . . . 49 PRO HA . 19596 1 359 . 1 1 49 49 PRO HB2 H 1 2.065 0.000 . 2 . . . . 49 PRO HB2 . 19596 1 360 . 1 1 49 49 PRO HB3 H 1 2.065 0.000 . 2 . . . . 49 PRO HB3 . 19596 1 361 . 1 1 49 49 PRO HG2 H 1 1.832 0.000 . 2 . . . . 49 PRO HG2 . 19596 1 362 . 1 1 49 49 PRO HG3 H 1 1.832 0.000 . 2 . . . . 49 PRO HG3 . 19596 1 363 . 1 1 49 49 PRO HD2 H 1 3.589 0.000 . 2 . . . . 49 PRO HD2 . 19596 1 364 . 1 1 49 49 PRO HD3 H 1 3.589 0.000 . 2 . . . . 49 PRO HD3 . 19596 1 365 . 1 1 49 49 PRO C C 13 172.018 0.003 . 1 . . . . 49 PRO C . 19596 1 366 . 1 1 49 49 PRO N N 15 141.295 0.057 . 1 . . . . 49 PRO N . 19596 1 367 . 1 1 50 50 PRO HA H 1 4.287 0.004 . 1 . . . . 50 PRO HA . 19596 1 368 . 1 1 50 50 PRO HB2 H 1 2.070 0.063 . 2 . . . . 50 PRO HB2 . 19596 1 369 . 1 1 50 50 PRO HB3 H 1 2.070 0.063 . 2 . . . . 50 PRO HB3 . 19596 1 370 . 1 1 50 50 PRO HG2 H 1 1.807 0.006 . 2 . . . . 50 PRO HG2 . 19596 1 371 . 1 1 50 50 PRO HG3 H 1 1.807 0.006 . 2 . . . . 50 PRO HG3 . 19596 1 372 . 1 1 50 50 PRO HD2 H 1 3.591 0.000 . 2 . . . . 50 PRO HD2 . 19596 1 373 . 1 1 50 50 PRO HD3 H 1 3.591 0.000 . 2 . . . . 50 PRO HD3 . 19596 1 374 . 1 1 50 50 PRO C C 13 173.820 0.001 . 1 . . . . 50 PRO C . 19596 1 375 . 1 1 50 50 PRO CA C 13 59.678 0.000 . 1 . . . . 50 PRO CA . 19596 1 376 . 1 1 50 50 PRO CB C 13 28.972 0.000 . 1 . . . . 50 PRO CB . 19596 1 377 . 1 1 50 50 PRO CG C 13 24.189 0.000 . 1 . . . . 50 PRO CG . 19596 1 378 . 1 1 50 50 PRO CD C 13 47.564 0.000 . 1 . . . . 50 PRO CD . 19596 1 379 . 1 1 50 50 PRO N N 15 135.028 0.000 . 1 . . . . 50 PRO N . 19596 1 380 . 1 1 51 51 ALA HA H 1 4.140 0.000 . 1 . . . . 51 ALA HA . 19596 1 381 . 1 1 51 51 ALA HB1 H 1 1.231 0.000 . 1 . . . . 51 ALA HB1 . 19596 1 382 . 1 1 51 51 ALA HB2 H 1 1.231 0.000 . 1 . . . . 51 ALA HB2 . 19596 1 383 . 1 1 51 51 ALA HB3 H 1 1.231 0.000 . 1 . . . . 51 ALA HB3 . 19596 1 384 . 1 1 51 51 ALA C C 13 174.399 0.001 . 1 . . . . 51 ALA C . 19596 1 385 . 1 1 51 51 ALA CA C 13 49.279 0.000 . 1 . . . . 51 ALA CA . 19596 1 386 . 1 1 51 51 ALA CB C 13 16.263 0.000 . 1 . . . . 51 ALA CB . 19596 1 387 . 1 1 51 51 ALA N N 15 124.219 0.063 . 1 . . . . 51 ALA N . 19596 1 388 . 1 1 52 52 ALA HA H 1 4.442 0.000 . 1 . . . . 52 ALA HA . 19596 1 389 . 1 1 52 52 ALA HB1 H 1 1.223 0.000 . 1 . . . . 52 ALA HB1 . 19596 1 390 . 1 1 52 52 ALA HB2 H 1 1.223 0.000 . 1 . . . . 52 ALA HB2 . 19596 1 391 . 1 1 52 52 ALA HB3 H 1 1.223 0.000 . 1 . . . . 52 ALA HB3 . 19596 1 392 . 1 1 52 52 ALA C C 13 172.782 0.003 . 1 . . . . 52 ALA C . 19596 1 393 . 1 1 52 52 ALA CA C 13 47.467 0.000 . 1 . . . . 52 ALA CA . 19596 1 394 . 1 1 52 52 ALA CB C 13 15.094 0.000 . 1 . . . . 52 ALA CB . 19596 1 395 . 1 1 52 52 ALA N N 15 124.690 0.019 . 1 . . . . 52 ALA N . 19596 1 396 . 1 1 53 53 PRO HA H 1 4.319 0.000 . 1 . . . . 53 PRO HA . 19596 1 397 . 1 1 53 53 PRO HB2 H 1 2.101 0.000 . 2 . . . . 53 PRO HB2 . 19596 1 398 . 1 1 53 53 PRO HB3 H 1 2.101 0.000 . 2 . . . . 53 PRO HB3 . 19596 1 399 . 1 1 53 53 PRO HG2 H 1 1.783 0.000 . 2 . . . . 53 PRO HG2 . 19596 1 400 . 1 1 53 53 PRO HG3 H 1 1.783 0.000 . 2 . . . . 53 PRO HG3 . 19596 1 401 . 1 1 53 53 PRO HD2 H 1 3.594 0.000 . 2 . . . . 53 PRO HD2 . 19596 1 402 . 1 1 53 53 PRO HD3 H 1 3.594 0.000 . 2 . . . . 53 PRO HD3 . 19596 1 403 . 1 1 53 53 PRO C C 13 174.247 0.005 . 1 . . . . 53 PRO C . 19596 1 404 . 1 1 53 53 PRO CA C 13 59.903 0.000 . 1 . . . . 53 PRO CA . 19596 1 405 . 1 1 53 53 PRO CB C 13 29.106 0.000 . 1 . . . . 53 PRO CB . 19596 1 406 . 1 1 53 53 PRO CG C 13 24.503 0.000 . 1 . . . . 53 PRO CG . 19596 1 407 . 1 1 53 53 PRO CD C 13 47.587 0.000 . 1 . . . . 53 PRO CD . 19596 1 408 . 1 1 53 53 PRO N N 15 135.493 0.023 . 1 . . . . 53 PRO N . 19596 1 409 . 1 1 54 54 VAL HA H 1 3.913 0.000 . 1 . . . . 54 VAL HA . 19596 1 410 . 1 1 54 54 VAL HB H 1 1.924 0.000 . 1 . . . . 54 VAL HB . 19596 1 411 . 1 1 54 54 VAL HG11 H 1 0.822 0.000 . 2 . . . . 54 VAL HG11 . 19596 1 412 . 1 1 54 54 VAL HG12 H 1 0.822 0.000 . 2 . . . . 54 VAL HG12 . 19596 1 413 . 1 1 54 54 VAL HG13 H 1 0.822 0.000 . 2 . . . . 54 VAL HG13 . 19596 1 414 . 1 1 54 54 VAL HG21 H 1 0.822 0.000 . 2 . . . . 54 VAL HG21 . 19596 1 415 . 1 1 54 54 VAL HG22 H 1 0.822 0.000 . 2 . . . . 54 VAL HG22 . 19596 1 416 . 1 1 54 54 VAL HG23 H 1 0.822 0.000 . 2 . . . . 54 VAL HG23 . 19596 1 417 . 1 1 54 54 VAL C C 13 173.327 0.002 . 1 . . . . 54 VAL C . 19596 1 418 . 1 1 54 54 VAL CA C 13 59.717 0.000 . 1 . . . . 54 VAL CA . 19596 1 419 . 1 1 54 54 VAL CB C 13 29.773 0.000 . 1 . . . . 54 VAL CB . 19596 1 420 . 1 1 54 54 VAL CG1 C 13 19.866 0.000 . 2 . . . . 54 VAL CG1 . 19596 1 421 . 1 1 54 54 VAL CG2 C 13 19.866 0.000 . 2 . . . . 54 VAL CG2 . 19596 1 422 . 1 1 54 54 VAL N N 15 120.546 0.037 . 1 . . . . 54 VAL N . 19596 1 423 . 1 1 55 55 ALA HA H 1 4.162 0.000 . 1 . . . . 55 ALA HA . 19596 1 424 . 1 1 55 55 ALA HB1 H 1 1.245 0.000 . 1 . . . . 55 ALA HB1 . 19596 1 425 . 1 1 55 55 ALA HB2 H 1 1.245 0.000 . 1 . . . . 55 ALA HB2 . 19596 1 426 . 1 1 55 55 ALA HB3 H 1 1.245 0.000 . 1 . . . . 55 ALA HB3 . 19596 1 427 . 1 1 55 55 ALA C C 13 174.697 0.001 . 1 . . . . 55 ALA C . 19596 1 428 . 1 1 55 55 ALA CA C 13 49.469 0.000 . 1 . . . . 55 ALA CA . 19596 1 429 . 1 1 55 55 ALA CB C 13 16.226 0.000 . 1 . . . . 55 ALA CB . 19596 1 430 . 1 1 55 55 ALA N N 15 127.687 0.008 . 1 . . . . 55 ALA N . 19596 1 431 . 1 1 56 56 ALA HA H 1 4.157 0.000 . 1 . . . . 56 ALA HA . 19596 1 432 . 1 1 56 56 ALA HB1 H 1 1.251 0.000 . 1 . . . . 56 ALA HB1 . 19596 1 433 . 1 1 56 56 ALA HB2 H 1 1.251 0.000 . 1 . . . . 56 ALA HB2 . 19596 1 434 . 1 1 56 56 ALA HB3 H 1 1.251 0.000 . 1 . . . . 56 ALA HB3 . 19596 1 435 . 1 1 56 56 ALA C C 13 175.116 0.000 . 1 . . . . 56 ALA C . 19596 1 436 . 1 1 56 56 ALA CA C 13 49.555 0.000 . 1 . . . . 56 ALA CA . 19596 1 437 . 1 1 56 56 ALA CB C 13 16.146 0.000 . 1 . . . . 56 ALA CB . 19596 1 438 . 1 1 56 56 ALA N N 15 123.422 0.018 . 1 . . . . 56 ALA N . 19596 1 439 . 1 1 57 57 ARG HA H 1 4.223 0.004 . 1 . . . . 57 ARG HA . 19596 1 440 . 1 1 57 57 ARG HB2 H 1 1.683 0.006 . 2 . . . . 57 ARG HB2 . 19596 1 441 . 1 1 57 57 ARG HB3 H 1 1.683 0.006 . 2 . . . . 57 ARG HB3 . 19596 1 442 . 1 1 57 57 ARG HG2 H 1 1.559 0.000 . 2 . . . . 57 ARG HG2 . 19596 1 443 . 1 1 57 57 ARG HG3 H 1 1.559 0.000 . 2 . . . . 57 ARG HG3 . 19596 1 444 . 1 1 57 57 ARG HD2 H 1 3.074 0.000 . 2 . . . . 57 ARG HD2 . 19596 1 445 . 1 1 57 57 ARG HD3 H 1 3.074 0.000 . 2 . . . . 57 ARG HD3 . 19596 1 446 . 1 1 57 57 ARG C C 13 173.665 0.003 . 1 . . . . 57 ARG C . 19596 1 447 . 1 1 57 57 ARG CA C 13 53.232 0.000 . 1 . . . . 57 ARG CA . 19596 1 448 . 1 1 57 57 ARG CB C 13 27.865 0.000 . 1 . . . . 57 ARG CB . 19596 1 449 . 1 1 57 57 ARG CG C 13 23.860 0.000 . 1 . . . . 57 ARG CG . 19596 1 450 . 1 1 57 57 ARG CD C 13 40.407 0.000 . 1 . . . . 57 ARG CD . 19596 1 451 . 1 1 57 57 ARG N N 15 120.249 0.013 . 1 . . . . 57 ARG N . 19596 1 452 . 1 1 58 58 GLU HA H 1 4.159 0.000 . 1 . . . . 58 GLU HA . 19596 1 453 . 1 1 58 58 GLU HB2 H 1 2.078 0.000 . 2 . . . . 58 GLU HB2 . 19596 1 454 . 1 1 58 58 GLU HB3 H 1 2.078 0.000 . 2 . . . . 58 GLU HB3 . 19596 1 455 . 1 1 58 58 GLU C C 13 174.146 0.002 . 1 . . . . 58 GLU C . 19596 1 456 . 1 1 58 58 GLU CA C 13 53.832 0.000 . 1 . . . . 58 GLU CA . 19596 1 457 . 1 1 58 58 GLU CB C 13 27.091 0.000 . 1 . . . . 58 GLU CB . 19596 1 458 . 1 1 58 58 GLU CG C 13 33.341 0.000 . 1 . . . . 58 GLU CG . 19596 1 459 . 1 1 58 58 GLU N N 15 121.605 0.077 . 1 . . . . 58 GLU N . 19596 1 460 . 1 1 59 59 GLY HA2 H 1 3.815 0.000 . 2 . . . . 59 GLY HA2 . 19596 1 461 . 1 1 59 59 GLY HA3 H 1 3.815 0.000 . 2 . . . . 59 GLY HA3 . 19596 1 462 . 1 1 59 59 GLY C C 13 171.147 0.002 . 1 . . . . 59 GLY C . 19596 1 463 . 1 1 59 59 GLY CA C 13 42.356 0.000 . 1 . . . . 59 GLY CA . 19596 1 464 . 1 1 59 59 GLY N N 15 109.779 0.018 . 1 . . . . 59 GLY N . 19596 1 465 . 1 1 60 60 ARG HA H 1 4.232 0.000 . 1 . . . . 60 ARG HA . 19596 1 466 . 1 1 60 60 ARG HB2 H 1 1.622 0.000 . 2 . . . . 60 ARG HB2 . 19596 1 467 . 1 1 60 60 ARG HB3 H 1 1.622 0.000 . 2 . . . . 60 ARG HB3 . 19596 1 468 . 1 1 60 60 ARG HD2 H 1 3.060 0.000 . 2 . . . . 60 ARG HD2 . 19596 1 469 . 1 1 60 60 ARG HD3 H 1 3.060 0.000 . 2 . . . . 60 ARG HD3 . 19596 1 470 . 1 1 60 60 ARG C C 13 173.357 0.003 . 1 . . . . 60 ARG C . 19596 1 471 . 1 1 60 60 ARG CA C 13 52.737 0.000 . 1 . . . . 60 ARG CA . 19596 1 472 . 1 1 60 60 ARG CB C 13 27.867 0.000 . 1 . . . . 60 ARG CB . 19596 1 473 . 1 1 60 60 ARG CG C 13 23.823 0.000 . 1 . . . . 60 ARG CG . 19596 1 474 . 1 1 60 60 ARG CD C 13 40.428 0.000 . 1 . . . . 60 ARG CD . 19596 1 475 . 1 1 60 60 ARG N N 15 120.174 0.021 . 1 . . . . 60 ARG N . 19596 1 476 . 1 1 61 61 LEU HA H 1 4.473 0.000 . 1 . . . . 61 LEU HA . 19596 1 477 . 1 1 61 61 LEU HB2 H 1 1.481 0.000 . 2 . . . . 61 LEU HB2 . 19596 1 478 . 1 1 61 61 LEU HB3 H 1 1.481 0.000 . 2 . . . . 61 LEU HB3 . 19596 1 479 . 1 1 61 61 LEU HD11 H 1 0.776 0.000 . 2 . . . . 61 LEU HD11 . 19596 1 480 . 1 1 61 61 LEU HD12 H 1 0.776 0.000 . 2 . . . . 61 LEU HD12 . 19596 1 481 . 1 1 61 61 LEU HD13 H 1 0.776 0.000 . 2 . . . . 61 LEU HD13 . 19596 1 482 . 1 1 61 61 LEU HD21 H 1 0.776 0.000 . 2 . . . . 61 LEU HD21 . 19596 1 483 . 1 1 61 61 LEU HD22 H 1 0.776 0.000 . 2 . . . . 61 LEU HD22 . 19596 1 484 . 1 1 61 61 LEU HD23 H 1 0.776 0.000 . 2 . . . . 61 LEU HD23 . 19596 1 485 . 1 1 61 61 LEU C C 13 172.008 0.003 . 1 . . . . 61 LEU C . 19596 1 486 . 1 1 61 61 LEU CA C 13 49.981 0.000 . 1 . . . . 61 LEU CA . 19596 1 487 . 1 1 61 61 LEU CB C 13 38.852 0.000 . 1 . . . . 61 LEU CB . 19596 1 488 . 1 1 61 61 LEU CG C 13 23.877 0.000 . 1 . . . . 61 LEU CG . 19596 1 489 . 1 1 61 61 LEU CD1 C 13 20.716 0.000 . 2 . . . . 61 LEU CD1 . 19596 1 490 . 1 1 61 61 LEU CD2 C 13 20.716 0.000 . 2 . . . . 61 LEU CD2 . 19596 1 491 . 1 1 61 61 LEU N N 15 124.959 0.026 . 1 . . . . 61 LEU N . 19596 1 492 . 1 1 62 62 PRO N N 15 137.336 0.039 . 1 . . . . 62 PRO N . 19596 1 493 . 1 1 63 63 PRO HA H 1 4.280 0.000 . 1 . . . . 63 PRO HA . 19596 1 494 . 1 1 63 63 PRO HB2 H 1 2.133 0.000 . 2 . . . . 63 PRO HB2 . 19596 1 495 . 1 1 63 63 PRO HB3 H 1 2.133 0.000 . 2 . . . . 63 PRO HB3 . 19596 1 496 . 1 1 63 63 PRO HG2 H 1 1.783 0.000 . 2 . . . . 63 PRO HG2 . 19596 1 497 . 1 1 63 63 PRO HG3 H 1 1.783 0.000 . 2 . . . . 63 PRO HG3 . 19596 1 498 . 1 1 63 63 PRO HD2 H 1 3.580 0.000 . 2 . . . . 63 PRO HD2 . 19596 1 499 . 1 1 63 63 PRO HD3 H 1 3.580 0.000 . 2 . . . . 63 PRO HD3 . 19596 1 500 . 1 1 63 63 PRO C C 13 174.979 0.001 . 1 . . . . 63 PRO C . 19596 1 501 . 1 1 63 63 PRO CA C 13 60.564 0.000 . 1 . . . . 63 PRO CA . 19596 1 502 . 1 1 63 63 PRO CB C 13 29.093 0.000 . 1 . . . . 63 PRO CB . 19596 1 503 . 1 1 63 63 PRO CG C 13 24.499 0.000 . 1 . . . . 63 PRO CG . 19596 1 504 . 1 1 63 63 PRO CD C 13 47.577 0.000 . 1 . . . . 63 PRO CD . 19596 1 505 . 1 1 64 64 GLY HA2 H 1 3.806 0.000 . 2 . . . . 64 GLY HA2 . 19596 1 506 . 1 1 64 64 GLY HA3 H 1 3.806 0.000 . 2 . . . . 64 GLY HA3 . 19596 1 507 . 1 1 64 64 GLY C C 13 171.528 0.002 . 1 . . . . 64 GLY C . 19596 1 508 . 1 1 64 64 GLY CA C 13 42.384 0.000 . 1 . . . . 64 GLY CA . 19596 1 509 . 1 1 64 64 GLY N N 15 108.686 0.014 . 1 . . . . 64 GLY N . 19596 1 510 . 1 1 65 65 LEU HA H 1 4.274 0.000 . 1 . . . . 65 LEU HA . 19596 1 511 . 1 1 65 65 LEU HB2 H 1 1.467 0.000 . 2 . . . . 65 LEU HB2 . 19596 1 512 . 1 1 65 65 LEU HB3 H 1 1.467 0.000 . 2 . . . . 65 LEU HB3 . 19596 1 513 . 1 1 65 65 LEU HD11 H 1 0.776 0.000 . 2 . . . . 65 LEU HD11 . 19596 1 514 . 1 1 65 65 LEU HD12 H 1 0.776 0.000 . 2 . . . . 65 LEU HD12 . 19596 1 515 . 1 1 65 65 LEU HD13 H 1 0.776 0.000 . 2 . . . . 65 LEU HD13 . 19596 1 516 . 1 1 65 65 LEU HD21 H 1 0.776 0.000 . 2 . . . . 65 LEU HD21 . 19596 1 517 . 1 1 65 65 LEU HD22 H 1 0.776 0.000 . 2 . . . . 65 LEU HD22 . 19596 1 518 . 1 1 65 65 LEU HD23 H 1 0.776 0.000 . 2 . . . . 65 LEU HD23 . 19596 1 519 . 1 1 65 65 LEU C C 13 174.724 0.002 . 1 . . . . 65 LEU C . 19596 1 520 . 1 1 65 65 LEU CA C 13 52.097 0.000 . 1 . . . . 65 LEU CA . 19596 1 521 . 1 1 65 65 LEU CB C 13 39.701 0.000 . 1 . . . . 65 LEU CB . 19596 1 522 . 1 1 65 65 LEU CG C 13 23.776 0.000 . 1 . . . . 65 LEU CG . 19596 1 523 . 1 1 65 65 LEU CD1 C 13 21.090 0.000 . 2 . . . . 65 LEU CD1 . 19596 1 524 . 1 1 65 65 LEU CD2 C 13 21.090 0.000 . 2 . . . . 65 LEU CD2 . 19596 1 525 . 1 1 65 65 LEU N N 15 121.444 0.012 . 1 . . . . 65 LEU N . 19596 1 526 . 1 1 66 66 SER HA H 1 4.306 0.000 . 1 . . . . 66 SER HA . 19596 1 527 . 1 1 66 66 SER C C 13 171.287 0.003 . 1 . . . . 66 SER C . 19596 1 528 . 1 1 66 66 SER CA C 13 55.316 0.000 . 1 . . . . 66 SER CA . 19596 1 529 . 1 1 66 66 SER N N 15 116.325 0.017 . 1 . . . . 66 SER N . 19596 1 530 . 1 1 67 67 ALA HA H 1 4.248 0.000 . 1 . . . . 67 ALA HA . 19596 1 531 . 1 1 67 67 ALA HB1 H 1 1.263 0.000 . 1 . . . . 67 ALA HB1 . 19596 1 532 . 1 1 67 67 ALA HB2 H 1 1.263 0.000 . 1 . . . . 67 ALA HB2 . 19596 1 533 . 1 1 67 67 ALA HB3 H 1 1.263 0.000 . 1 . . . . 67 ALA HB3 . 19596 1 534 . 1 1 67 67 ALA C C 13 174.666 0.001 . 1 . . . . 67 ALA C . 19596 1 535 . 1 1 67 67 ALA CA C 13 49.385 0.000 . 1 . . . . 67 ALA CA . 19596 1 536 . 1 1 67 67 ALA CB C 13 16.445 0.000 . 1 . . . . 67 ALA CB . 19596 1 537 . 1 1 67 67 ALA N N 15 125.721 0.016 . 1 . . . . 67 ALA N . 19596 1 538 . 1 1 68 68 SER HA H 1 4.595 0.000 . 1 . . . . 68 SER HA . 19596 1 539 . 1 1 68 68 SER C C 13 169.828 0.002 . 1 . . . . 68 SER C . 19596 1 540 . 1 1 68 68 SER CA C 13 53.537 0.000 . 1 . . . . 68 SER CA . 19596 1 541 . 1 1 68 68 SER N N 15 116.600 0.019 . 1 . . . . 68 SER N . 19596 1 542 . 1 1 69 69 PRO HA H 1 4.302 0.000 . 1 . . . . 69 PRO HA . 19596 1 543 . 1 1 69 69 PRO HB2 H 1 2.101 0.000 . 2 . . . . 69 PRO HB2 . 19596 1 544 . 1 1 69 69 PRO HB3 H 1 2.101 0.000 . 2 . . . . 69 PRO HB3 . 19596 1 545 . 1 1 69 69 PRO HG2 H 1 1.790 0.000 . 2 . . . . 69 PRO HG2 . 19596 1 546 . 1 1 69 69 PRO HG3 H 1 1.790 0.000 . 2 . . . . 69 PRO HG3 . 19596 1 547 . 1 1 69 69 PRO HD2 H 1 3.610 0.000 . 2 . . . . 69 PRO HD2 . 19596 1 548 . 1 1 69 69 PRO HD3 H 1 3.610 0.000 . 2 . . . . 69 PRO HD3 . 19596 1 549 . 1 1 69 69 PRO C C 13 174.043 0.004 . 1 . . . . 69 PRO C . 19596 1 550 . 1 1 69 69 PRO N N 15 137.802 0.012 . 1 . . . . 69 PRO N . 19596 1 551 . 1 1 70 70 GLN HA H 1 4.474 0.000 . 1 . . . . 70 GLN HA . 19596 1 552 . 1 1 70 70 GLN HB2 H 1 1.877 0.000 . 2 . . . . 70 GLN HB2 . 19596 1 553 . 1 1 70 70 GLN HB3 H 1 1.877 0.000 . 2 . . . . 70 GLN HB3 . 19596 1 554 . 1 1 70 70 GLN HG2 H 1 2.265 0.000 . 2 . . . . 70 GLN HG2 . 19596 1 555 . 1 1 70 70 GLN HG3 H 1 2.265 0.000 . 2 . . . . 70 GLN HG3 . 19596 1 556 . 1 1 70 70 GLN C C 13 171.500 0.000 . 1 . . . . 70 GLN C . 19596 1 557 . 1 1 70 70 GLN CA C 13 50.697 0.000 . 1 . . . . 70 GLN CA . 19596 1 558 . 1 1 70 70 GLN CB C 13 30.468 0.000 . 1 . . . . 70 GLN CB . 19596 1 559 . 1 1 70 70 GLN CG C 13 26.205 0.000 . 1 . . . . 70 GLN CG . 19596 1 560 . 1 1 70 70 GLN N N 15 121.676 0.037 . 5 . . . . 70 GLN N . 19596 1 561 . 1 1 71 71 PRO HA H 1 4.338 0.010 . 1 . . . . 71 PRO HA . 19596 1 562 . 1 1 71 71 PRO HB2 H 1 2.088 0.000 . 2 . . . . 71 PRO HB2 . 19596 1 563 . 1 1 71 71 PRO HB3 H 1 2.088 0.000 . 2 . . . . 71 PRO HB3 . 19596 1 564 . 1 1 71 71 PRO HG2 H 1 1.803 0.000 . 2 . . . . 71 PRO HG2 . 19596 1 565 . 1 1 71 71 PRO HG3 H 1 1.803 0.000 . 2 . . . . 71 PRO HG3 . 19596 1 566 . 1 1 71 71 PRO HD2 H 1 3.599 0.000 . 2 . . . . 71 PRO HD2 . 19596 1 567 . 1 1 71 71 PRO HD3 H 1 3.599 0.000 . 2 . . . . 71 PRO HD3 . 19596 1 568 . 1 1 71 71 PRO C C 13 174.275 0.002 . 1 . . . . 71 PRO C . 19596 1 569 . 1 1 71 71 PRO CA C 13 60.435 0.000 . 1 . . . . 71 PRO CA . 19596 1 570 . 1 1 71 71 PRO CB C 13 29.044 0.000 . 1 . . . . 71 PRO CB . 19596 1 571 . 1 1 71 71 PRO CG C 13 24.366 0.000 . 1 . . . . 71 PRO CG . 19596 1 572 . 1 1 71 71 PRO CD C 13 47.804 0.000 . 1 . . . . 71 PRO CD . 19596 1 573 . 1 1 72 72 SER HA H 1 4.321 0.000 . 1 . . . . 72 SER HA . 19596 1 574 . 1 1 72 72 SER HB2 H 1 3.725 0.000 . 2 . . . . 72 SER HB2 . 19596 1 575 . 1 1 72 72 SER HB3 H 1 3.725 0.000 . 2 . . . . 72 SER HB3 . 19596 1 576 . 1 1 72 72 SER C C 13 172.011 0.002 . 1 . . . . 72 SER C . 19596 1 577 . 1 1 72 72 SER CA C 13 55.568 0.000 . 1 . . . . 72 SER CA . 19596 1 578 . 1 1 72 72 SER N N 15 115.844 0.029 . 1 . . . . 72 SER N . 19596 1 579 . 1 1 73 73 SER HA H 1 4.362 0.000 . 1 . . . . 73 SER HA . 19596 1 580 . 1 1 73 73 SER HB2 H 1 3.826 0.000 . 2 . . . . 73 SER HB2 . 19596 1 581 . 1 1 73 73 SER HB3 H 1 3.826 0.000 . 2 . . . . 73 SER HB3 . 19596 1 582 . 1 1 73 73 SER C C 13 171.571 0.004 . 1 . . . . 73 SER C . 19596 1 583 . 1 1 73 73 SER CA C 13 55.423 0.000 . 1 . . . . 73 SER CA . 19596 1 584 . 1 1 73 73 SER N N 15 117.632 0.028 . 1 . . . . 73 SER N . 19596 1 585 . 1 1 74 74 VAL HA H 1 4.041 0.000 . 1 . . . . 74 VAL HA . 19596 1 586 . 1 1 74 74 VAL HB H 1 1.934 0.000 . 1 . . . . 74 VAL HB . 19596 1 587 . 1 1 74 74 VAL HG11 H 1 0.783 0.000 . 2 . . . . 74 VAL HG11 . 19596 1 588 . 1 1 74 74 VAL HG12 H 1 0.783 0.000 . 2 . . . . 74 VAL HG12 . 19596 1 589 . 1 1 74 74 VAL HG13 H 1 0.783 0.000 . 2 . . . . 74 VAL HG13 . 19596 1 590 . 1 1 74 74 VAL HG21 H 1 0.783 0.000 . 2 . . . . 74 VAL HG21 . 19596 1 591 . 1 1 74 74 VAL HG22 H 1 0.783 0.000 . 2 . . . . 74 VAL HG22 . 19596 1 592 . 1 1 74 74 VAL HG23 H 1 0.783 0.000 . 2 . . . . 74 VAL HG23 . 19596 1 593 . 1 1 74 74 VAL C C 13 172.780 0.001 . 1 . . . . 74 VAL C . 19596 1 594 . 1 1 74 74 VAL CA C 13 58.877 0.000 . 1 . . . . 74 VAL CA . 19596 1 595 . 1 1 74 74 VAL CB C 13 29.654 0.000 . 1 . . . . 74 VAL CB . 19596 1 596 . 1 1 74 74 VAL CG1 C 13 19.635 0.000 . 2 . . . . 74 VAL CG1 . 19596 1 597 . 1 1 74 74 VAL CG2 C 13 19.635 0.000 . 2 . . . . 74 VAL CG2 . 19596 1 598 . 1 1 74 74 VAL N N 15 121.033 0.015 . 1 . . . . 74 VAL N . 19596 1 599 . 1 1 75 75 ALA HA H 1 4.453 0.000 . 1 . . . . 75 ALA HA . 19596 1 600 . 1 1 75 75 ALA HB1 H 1 1.221 0.000 . 1 . . . . 75 ALA HB1 . 19596 1 601 . 1 1 75 75 ALA HB2 H 1 1.221 0.000 . 1 . . . . 75 ALA HB2 . 19596 1 602 . 1 1 75 75 ALA HB3 H 1 1.221 0.000 . 1 . . . . 75 ALA HB3 . 19596 1 603 . 1 1 75 75 ALA C C 13 172.598 0.002 . 1 . . . . 75 ALA C . 19596 1 604 . 1 1 75 75 ALA CA C 13 47.562 0.000 . 1 . . . . 75 ALA CA . 19596 1 605 . 1 1 75 75 ALA CB C 13 15.139 0.000 . 1 . . . . 75 ALA CB . 19596 1 606 . 1 1 75 75 ALA N N 15 129.198 0.016 . 1 . . . . 75 ALA N . 19596 1 607 . 1 1 76 76 PRO N N 15 135.288 0.015 . 1 . . . . 76 PRO N . 19596 1 608 . 1 1 77 77 ARG HA H 1 4.217 0.002 . 1 . . . . 77 ARG HA . 19596 1 609 . 1 1 77 77 ARG HB2 H 1 1.613 0.000 . 2 . . . . 77 ARG HB2 . 19596 1 610 . 1 1 77 77 ARG HB3 H 1 1.613 0.000 . 2 . . . . 77 ARG HB3 . 19596 1 611 . 1 1 77 77 ARG HD2 H 1 3.070 0.000 . 2 . . . . 77 ARG HD2 . 19596 1 612 . 1 1 77 77 ARG HD3 H 1 3.070 0.000 . 2 . . . . 77 ARG HD3 . 19596 1 613 . 1 1 77 77 ARG C C 13 173.471 0.003 . 1 . . . . 77 ARG C . 19596 1 614 . 1 1 77 77 ARG CA C 13 52.820 0.000 . 1 . . . . 77 ARG CA . 19596 1 615 . 1 1 77 77 ARG CB C 13 28.040 0.000 . 1 . . . . 77 ARG CB . 19596 1 616 . 1 1 77 77 ARG CG C 13 24.033 0.000 . 1 . . . . 77 ARG CG . 19596 1 617 . 1 1 77 77 ARG CD C 13 40.417 0.000 . 1 . . . . 77 ARG CD . 19596 1 618 . 1 1 78 78 ARG HA H 1 4.566 0.000 . 1 . . . . 78 ARG HA . 19596 1 619 . 1 1 78 78 ARG HB2 H 1 1.686 0.016 . 2 . . . . 78 ARG HB2 . 19596 1 620 . 1 1 78 78 ARG HB3 H 1 1.686 0.016 . 2 . . . . 78 ARG HB3 . 19596 1 621 . 1 1 78 78 ARG HG2 H 1 1.579 0.000 . 2 . . . . 78 ARG HG2 . 19596 1 622 . 1 1 78 78 ARG HG3 H 1 1.579 0.000 . 2 . . . . 78 ARG HG3 . 19596 1 623 . 1 1 78 78 ARG HD2 H 1 3.089 0.000 . 2 . . . . 78 ARG HD2 . 19596 1 624 . 1 1 78 78 ARG HD3 H 1 3.089 0.000 . 2 . . . . 78 ARG HD3 . 19596 1 625 . 1 1 78 78 ARG C C 13 171.941 0.683 . 1 . . . . 78 ARG C . 19596 1 626 . 1 1 78 78 ARG CA C 13 51.125 0.000 . 1 . . . . 78 ARG CA . 19596 1 627 . 1 1 78 78 ARG CB C 13 26.980 0.000 . 1 . . . . 78 ARG CB . 19596 1 628 . 1 1 78 78 ARG CG C 13 23.713 0.000 . 1 . . . . 78 ARG CG . 19596 1 629 . 1 1 78 78 ARG CD C 13 40.439 0.000 . 1 . . . . 78 ARG CD . 19596 1 630 . 1 1 78 78 ARG N N 15 123.937 0.063 . 1 . . . . 78 ARG N . 19596 1 631 . 1 1 79 79 PRO HA H 1 4.301 0.000 . 1 . . . . 79 PRO HA . 19596 1 632 . 1 1 79 79 PRO HB2 H 1 2.101 0.000 . 2 . . . . 79 PRO HB2 . 19596 1 633 . 1 1 79 79 PRO HB3 H 1 2.101 0.000 . 2 . . . . 79 PRO HB3 . 19596 1 634 . 1 1 79 79 PRO HG2 H 1 1.810 0.000 . 2 . . . . 79 PRO HG2 . 19596 1 635 . 1 1 79 79 PRO HG3 H 1 1.810 0.000 . 2 . . . . 79 PRO HG3 . 19596 1 636 . 1 1 79 79 PRO HD2 H 1 3.595 0.000 . 2 . . . . 79 PRO HD2 . 19596 1 637 . 1 1 79 79 PRO HD3 H 1 3.595 0.000 . 2 . . . . 79 PRO HD3 . 19596 1 638 . 1 1 79 79 PRO C C 13 174.007 0.002 . 1 . . . . 79 PRO C . 19596 1 639 . 1 1 79 79 PRO CA C 13 60.292 0.000 . 1 . . . . 79 PRO CA . 19596 1 640 . 1 1 79 79 PRO CB C 13 29.160 0.000 . 1 . . . . 79 PRO CB . 19596 1 641 . 1 1 79 79 PRO CG C 13 24.287 0.000 . 1 . . . . 79 PRO CG . 19596 1 642 . 1 1 79 79 PRO CD C 13 47.777 0.000 . 1 . . . . 79 PRO CD . 19596 1 643 . 1 1 79 79 PRO N N 15 136.716 0.074 . 1 . . . . 79 PRO N . 19596 1 644 . 1 1 80 80 GLN HA H 1 4.149 0.000 . 1 . . . . 80 GLN HA . 19596 1 645 . 1 1 80 80 GLN HB2 H 1 2.146 0.000 . 2 . . . . 80 GLN HB2 . 19596 1 646 . 1 1 80 80 GLN HB3 H 1 1.991 0.000 . 2 . . . . 80 GLN HB3 . 19596 1 647 . 1 1 80 80 GLN HG2 H 1 2.360 0.000 . 2 . . . . 80 GLN HG2 . 19596 1 648 . 1 1 80 80 GLN HG3 H 1 2.360 0.000 . 2 . . . . 80 GLN HG3 . 19596 1 649 . 1 1 80 80 GLN C C 13 173.003 0.003 . 1 . . . . 80 GLN C . 19596 1 650 . 1 1 80 80 GLN CA C 13 52.800 0.000 . 1 . . . . 80 GLN CA . 19596 1 651 . 1 1 80 80 GLN CB C 13 26.549 0.000 . 1 . . . . 80 GLN CB . 19596 1 652 . 1 1 80 80 GLN CG C 13 30.886 0.000 . 1 . . . . 80 GLN CG . 19596 1 653 . 1 1 80 80 GLN N N 15 119.933 0.027 . 1 . . . . 80 GLN N . 19596 1 654 . 1 1 81 81 GLU HA H 1 4.424 0.000 . 1 . . . . 81 GLU HA . 19596 1 655 . 1 1 81 81 GLU HB2 H 1 2.127 0.000 . 2 . . . . 81 GLU HB2 . 19596 1 656 . 1 1 81 81 GLU HB3 H 1 1.893 0.000 . 2 . . . . 81 GLU HB3 . 19596 1 657 . 1 1 81 81 GLU HG2 H 1 2.344 0.000 . 2 . . . . 81 GLU HG2 . 19596 1 658 . 1 1 81 81 GLU HG3 H 1 2.344 0.000 . 2 . . . . 81 GLU HG3 . 19596 1 659 . 1 1 81 81 GLU C C 13 171.801 0.004 . 1 . . . . 81 GLU C . 19596 1 660 . 1 1 81 81 GLU CA C 13 51.548 0.000 . 1 . . . . 81 GLU CA . 19596 1 661 . 1 1 81 81 GLU CB C 13 26.612 0.000 . 1 . . . . 81 GLU CB . 19596 1 662 . 1 1 81 81 GLU CG C 13 33.085 0.000 . 1 . . . . 81 GLU CG . 19596 1 663 . 1 1 81 81 GLU N N 15 123.905 0.017 . 1 . . . . 81 GLU N . 19596 1 664 . 1 1 82 82 PRO HA H 1 4.326 0.000 . 1 . . . . 82 PRO HA . 19596 1 665 . 1 1 82 82 PRO HB2 H 1 2.104 0.000 . 2 . . . . 82 PRO HB2 . 19596 1 666 . 1 1 82 82 PRO HB3 H 1 2.104 0.000 . 2 . . . . 82 PRO HB3 . 19596 1 667 . 1 1 82 82 PRO HG2 H 1 1.825 0.000 . 2 . . . . 82 PRO HG2 . 19596 1 668 . 1 1 82 82 PRO HG3 H 1 1.825 0.000 . 2 . . . . 82 PRO HG3 . 19596 1 669 . 1 1 82 82 PRO HD2 H 1 3.629 0.000 . 2 . . . . 82 PRO HD2 . 19596 1 670 . 1 1 82 82 PRO HD3 H 1 3.629 0.000 . 2 . . . . 82 PRO HD3 . 19596 1 671 . 1 1 82 82 PRO C C 13 173.240 0.002 . 1 . . . . 82 PRO C . 19596 1 672 . 1 1 82 82 PRO CA C 13 60.445 0.000 . 1 . . . . 82 PRO CA . 19596 1 673 . 1 1 82 82 PRO CB C 13 28.921 0.000 . 1 . . . . 82 PRO CB . 19596 1 674 . 1 1 82 82 PRO CG C 13 24.438 0.000 . 1 . . . . 82 PRO CG . 19596 1 675 . 1 1 82 82 PRO CD C 13 47.848 0.000 . 1 . . . . 82 PRO CD . 19596 1 676 . 1 1 82 82 PRO N N 15 137.313 0.020 . 1 . . . . 82 PRO N . 19596 1 677 . 1 1 83 83 ARG N N 15 126.414 0.032 . 5 . . . . 83 ARG N . 19596 1 stop_ loop_ _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID _Ambiguous_atom_chem_shift.Atom_chem_shift_ID _Ambiguous_atom_chem_shift.Entry_ID _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID 1 560 19596 1 2 677 19596 1 stop_ save_