data_6822 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6822 _Entry.Title ; The Structure of the Hamp Domain Implies a Rotational Mechanism in Transmembrane Signalling ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-09-09 _Entry.Accession_date 2005-09-29 _Entry.Last_release_date 2006-10-19 _Entry.Original_release_date 2006-10-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 M. Coles . . . 6822 2 V. Truffault . . . 6822 3 M. Hulko . . . 6822 4 J. Martin . . . 6822 5 A. Lupas . N. . 6822 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6822 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 229 6822 '15N chemical shifts' 55 6822 '1H chemical shifts' 397 6822 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 . . 2006-10-19 2005-09-09 original author . 6822 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6822 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 16959572 _Citation.Full_citation . _Citation.Title 'The HAMP domain structure implies helix rotation in transmembrane signaling' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Cell _Citation.Journal_name_full . _Citation.Journal_volume 126 _Citation.Journal_issue 5 _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 929 _Citation.Page_last 940 _Citation.Year 2006 _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 M. Hulko . . . 6822 1 2 F. Berndt . . . 6822 1 3 M. Gruber . . . 6822 1 4 J. Linder . U. . 6822 1 5 V. Truffault . . . 6822 1 6 A. Schultz . . . 6822 1 7 J. Martin . . . 6822 1 8 J. Schultz . E. . 6822 1 9 A. Lupas . N. . 6822 1 10 M. Coles . . . 6822 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'COMPLEMENTARY X-DA PACKING' 6822 1 HOMODIMER 6822 1 'PARALLEL COILED-COIL' 6822 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_AF1503 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_AF1503 _Assembly.Entry_ID 6822 _Assembly.ID 1 _Assembly.Name 'hypothetical protein AF1503' _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 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID dimer 6822 1 stop_ 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 'hypothetical protein AF1503 chain A' 1 $AF1503 . . . native . . 1 . . 6822 1 2 'hypothetical protein AF1503 chain B' 1 $AF1503 . . . native . . 1 . . 6822 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'hypothetical protein AF1503' abbreviation 6822 1 'hypothetical protein AF1503' system 6822 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AF1503 _Entity.Sf_category entity _Entity.Sf_framecode AF1503 _Entity.Entry_ID 6822 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'hypothetical protein AF1503' _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 ; GSSTITRPIIELSNTADKIA EGNLEAEVPHQNRADEIGIL AKSIERLRRSLKVAME ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 56 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _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 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 17775 . HAMP-DHp . . . . . 89.29 112 100.00 100.00 3.55e-25 . . . . 6822 1 2 no BMRB 17776 . HAMP-DHpF . . . . . 89.29 112 98.00 98.00 2.08e-24 . . . . 6822 1 3 no PDB 2ASW . "The Solution Structure Of The Hamp Domain Of The Hypothetical Transmembrane Receptor Af1503" . . . . . 100.00 56 100.00 100.00 5.25e-30 . . . . 6822 1 4 no PDB 2ASX . "The Solution Structure Of The Hamp Domain Of The Hypothetical Transmembrane Receptor Af1503" . . . . . 100.00 56 100.00 100.00 5.25e-30 . . . . 6822 1 5 no PDB 2L7H . "The Solution Structure Of The Hamp Domain Of The Hypothetical Transmembrane Receptor Af1503" . . . . . 96.43 58 100.00 100.00 1.95e-28 . . . . 6822 1 6 no PDB 2L7I . "The Solution Structure Of The Hamp Domain Of The Hypothetical Transmembrane Receptor Af1503 (A291f Variant)" . . . . . 96.43 58 98.15 98.15 1.20e-27 . . . . 6822 1 7 no PDB 2LFR . "Solution Structure Of The Chimeric Af1503 Hamp- Envz Dhp Homodimer" . . . . . 91.07 114 98.04 100.00 1.94e-25 . . . . 6822 1 8 no PDB 2Y0Q . "The Mechanisms Of Hamp-Mediated Signaling In Transmembrane Receptors - The A291c Mutant" . . . . . 96.43 54 98.15 98.15 5.56e-28 . . . . 6822 1 9 no PDB 2Y0T . "The Mechanisms Of Hamp-Mediated Signaling In Transmembrane Receptors - The A291f Mutant" . . . . . 96.43 54 98.15 98.15 1.10e-27 . . . . 6822 1 10 no PDB 2Y20 . "The Mechanisms Of Hamp-Mediated Signaling In Transmembrane Receptors - The A291i Mutant" . . . . . 96.43 58 98.15 98.15 1.58e-27 . . . . 6822 1 11 no PDB 2Y21 . "The Mechanisms Of Hamp-Mediated Signaling In Transmembrane Receptors - The A291v Mutant" . . . . . 96.43 56 98.15 98.15 8.40e-28 . . . . 6822 1 12 no PDB 3ZCC . "High Resolution Structure Of The Asymmetric R333g Hamp-Dhp Mutant" . . . . . 89.29 114 100.00 100.00 3.66e-25 . . . . 6822 1 13 no PDB 3ZRV . "The High Resolution Structure Of A Dimeric Hamp-Dhp Fusion Displays Asymmetry - A291f Mutant" . . . . . 89.29 116 98.00 98.00 2.30e-24 . . . . 6822 1 14 no PDB 3ZRW . "The Structure Of The Dimeric Hamp-Dhp Fusion A291v Mutant" . . . . . 89.29 116 98.00 98.00 1.54e-24 . . . . 6822 1 15 no PDB 3ZRX . "The High Resolution Structure Of A Dimeric Hamp-Dhp Fusion Displays Strong Asymmetry" . . . . . 89.29 115 98.00 98.00 2.39e-24 . . . . 6822 1 16 no PDB 3ZX6 . "Structure Of Hamp(af1503)-tsr Fusion - Hamp (a291v) Mutant" . . . . . 87.50 341 97.96 97.96 2.18e-23 . . . . 6822 1 17 no PDB 4CQ4 . "C-terminal Fragment Of Af1503-sol: Transmembrane Receptor Af1503 From Archaeoglobus Fulgidus Engineered For Solubility" . . . . . 98.21 309 98.18 100.00 3.60e-27 . . . . 6822 1 18 no PDB 4CTI . "Escherichia Coli Envz Histidine Kinase Catalytic Part Fused To Archaeoglobus Fulgidus Af1503 Hamp Domain" . . . . . 89.29 273 98.00 98.00 6.12e-23 . . . . 6822 1 19 no PDB 4GN0 . "De Novo Phasing Of A Hamp-complex Using An Improved Arcimboldo Method" . . . . . 98.21 105 98.18 100.00 1.10e-28 . . . . 6822 1 20 no GB AAB89755 . "predicted coding region AF_1503 [Archaeoglobus fulgidus DSM 4304]" . . . . . 98.21 338 98.18 100.00 3.25e-27 . . . . 6822 1 21 no GB AIG98513 . "HAMP domain protein [Archaeoglobus fulgidus DSM 8774]" . . . . . 98.21 337 98.18 100.00 2.28e-25 . . . . 6822 1 22 no REF NP_070332 . "hypothetical protein AF1503 [Archaeoglobus fulgidus DSM 4304]" . . . . . 98.21 338 98.18 100.00 3.25e-27 . . . . 6822 1 23 no REF WP_010879000 . "hypothetical protein [Archaeoglobus fulgidus]" . . . . . 98.21 338 98.18 100.00 3.25e-27 . . . . 6822 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'hypothetical protein AF1503' abbreviation 6822 1 'hypothetical protein AF1503' common 6822 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 1 276 GLY . 6822 1 2 277 SER . 6822 1 3 278 SER . 6822 1 4 279 THR . 6822 1 5 280 ILE . 6822 1 6 281 THR . 6822 1 7 282 ARG . 6822 1 8 283 PRO . 6822 1 9 284 ILE . 6822 1 10 285 ILE . 6822 1 11 286 GLU . 6822 1 12 287 LEU . 6822 1 13 288 SER . 6822 1 14 289 ASN . 6822 1 15 290 THR . 6822 1 16 291 ALA . 6822 1 17 292 ASP . 6822 1 18 293 LYS . 6822 1 19 294 ILE . 6822 1 20 295 ALA . 6822 1 21 296 GLU . 6822 1 22 297 GLY . 6822 1 23 298 ASN . 6822 1 24 299 LEU . 6822 1 25 300 GLU . 6822 1 26 301 ALA . 6822 1 27 302 GLU . 6822 1 28 303 VAL . 6822 1 29 304 PRO . 6822 1 30 305 HIS . 6822 1 31 306 GLN . 6822 1 32 307 ASN . 6822 1 33 308 ARG . 6822 1 34 309 ALA . 6822 1 35 310 ASP . 6822 1 36 311 GLU . 6822 1 37 312 ILE . 6822 1 38 313 GLY . 6822 1 39 314 ILE . 6822 1 40 315 LEU . 6822 1 41 316 ALA . 6822 1 42 317 LYS . 6822 1 43 318 SER . 6822 1 44 319 ILE . 6822 1 45 320 GLU . 6822 1 46 321 ARG . 6822 1 47 322 LEU . 6822 1 48 323 ARG . 6822 1 49 324 ARG . 6822 1 50 325 SER . 6822 1 51 326 LEU . 6822 1 52 327 LYS . 6822 1 53 328 VAL . 6822 1 54 329 ALA . 6822 1 55 330 MET . 6822 1 56 331 GLU . 6822 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 6822 1 . SER 2 2 6822 1 . SER 3 3 6822 1 . THR 4 4 6822 1 . ILE 5 5 6822 1 . THR 6 6 6822 1 . ARG 7 7 6822 1 . PRO 8 8 6822 1 . ILE 9 9 6822 1 . ILE 10 10 6822 1 . GLU 11 11 6822 1 . LEU 12 12 6822 1 . SER 13 13 6822 1 . ASN 14 14 6822 1 . THR 15 15 6822 1 . ALA 16 16 6822 1 . ASP 17 17 6822 1 . LYS 18 18 6822 1 . ILE 19 19 6822 1 . ALA 20 20 6822 1 . GLU 21 21 6822 1 . GLY 22 22 6822 1 . ASN 23 23 6822 1 . LEU 24 24 6822 1 . GLU 25 25 6822 1 . ALA 26 26 6822 1 . GLU 27 27 6822 1 . VAL 28 28 6822 1 . PRO 29 29 6822 1 . HIS 30 30 6822 1 . GLN 31 31 6822 1 . ASN 32 32 6822 1 . ARG 33 33 6822 1 . ALA 34 34 6822 1 . ASP 35 35 6822 1 . GLU 36 36 6822 1 . ILE 37 37 6822 1 . GLY 38 38 6822 1 . ILE 39 39 6822 1 . LEU 40 40 6822 1 . ALA 41 41 6822 1 . LYS 42 42 6822 1 . SER 43 43 6822 1 . ILE 44 44 6822 1 . GLU 45 45 6822 1 . ARG 46 46 6822 1 . LEU 47 47 6822 1 . ARG 48 48 6822 1 . ARG 49 49 6822 1 . SER 50 50 6822 1 . LEU 51 51 6822 1 . LYS 52 52 6822 1 . VAL 53 53 6822 1 . ALA 54 54 6822 1 . MET 55 55 6822 1 . GLU 56 56 6822 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 6822 _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 $AF1503 . 2234 organism . 'Archaeoglobus fulgidus' 'Archaeoglobus fulgidus' . . Archaea . Archaeoglobus fulgidus . . . . . . . . . . . . . . . . . . . . . 6822 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 6822 _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 $AF1503 . 'recombinant technology' . 'E. Coli' . . . . . . . . . . . . . . . . . . . . . . . . . . . 6822 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6822 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'hypothetical protein AF1503' . . . 1 $AF1503 . . 1.0 . . mM . . . . 6822 1 2 'phosphate buffer' . . . . . . . 20 . . mM . . . . 6822 1 3 NACL . . . . . . . 150 . . mM . . . . 6822 1 4 H2O . . . . . . . 90 . . % . . . . 6822 1 5 D2O . . . . . . . 10 . . % . . . . 6822 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6822 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'hypothetical protein AF1503' [U-15N] . . 1 $AF1503 . . 1.0 . . mM . . . . 6822 2 2 'phosphate buffer' . . . . . . . 20 . . mM . . . . 6822 2 3 NACL . . . . . . . 150 . . mM . . . . 6822 2 4 H2O . . . . . . . 90 . . % . . . . 6822 2 5 D2O . . . . . . . 10 . . % . . . . 6822 2 stop_ save_ save_sample_3 _Sample.Sf_category sample _Sample.Sf_framecode sample_3 _Sample.Entry_ID 6822 _Sample.ID 3 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 'hypothetical protein AF1503' '[U-13C; U-15N]' . . 1 $AF1503 . . 1.0 . . mM . . . . 6822 3 2 'phosphate buffer' . . . . . . . 20 . . mM . . . . 6822 3 3 NACL . . . . . . . 150 . . mM . . . . 6822 3 4 H2O . . . . . . . 90 . . % . . . . 6822 3 5 D2O . . . . . . . 10 . . % . . . . 6822 3 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6822 _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' 150 . mM 6822 1 pH 7.2 . pH 6822 1 pressure 1 . atm 6822 1 temperature 298 . K 6822 1 stop_ save_ ############################ # Computer software used # ############################ save_X-PLOR _Software.Sf_category software _Software.Sf_framecode X-PLOR _Software.Entry_ID 6822 _Software.ID 1 _Software.Name X-PLOR _Software.Version NIH-2.9.7 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6822 1 'structure solution' 6822 1 stop_ save_ save_XWINNMR _Software.Sf_category software _Software.Sf_framecode XWINNMR _Software.Entry_ID 6822 _Software.ID 2 _Software.Name xwinnmr _Software.Version 3.5 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6822 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 6822 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.110 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6822 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6822 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6822 _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 NMR_spectrometer Bruker DMX . 900 . . . 6822 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 6822 _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 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6822 1 2 '2D NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6822 1 3 HNHA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6822 1 4 '2D 12C-FILTERED/13C-EDITED NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6822 1 5 3D-NNH-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6822 1 6 3D-CNH-NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6822 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6822 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6822 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 6822 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name HNHA _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 6822 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 12C-FILTERED/13C-EDITED NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 6822 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 3D-NNH-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 6822 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name 3D-CNH-NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6822 _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 2.61 . indirect 0.251449530 . . . . . . . . . 6822 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 6822 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 . indirect 0.101329118 . . . . . . . . . 6822 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_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6822 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _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 15N-separated NOESY' 1 $sample_1 . 6822 1 2 '2D NOESY' 1 $sample_1 . 6822 1 3 HNHA 1 $sample_1 . 6822 1 4 '2D 12C-FILTERED/13C-EDITED NOESY' 1 $sample_1 . 6822 1 5 3D-NNH-NOESY 1 $sample_1 . 6822 1 6 3D-CNH-NOESY 1 $sample_1 . 6822 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 3 3 SER HA H 1 4.41 0.02 . 1 . . . . . . . . 6822 1 2 . 1 1 3 3 SER HB2 H 1 3.91 0.02 . 1 . . . . . . . . 6822 1 3 . 1 1 3 3 SER HB3 H 1 3.88 0.02 . 1 . . . . . . . . 6822 1 4 . 1 1 3 3 SER CA C 13 59.66 0.05 . 1 . . . . . . . . 6822 1 5 . 1 1 3 3 SER CB C 13 63.49 0.05 . 1 . . . . . . . . 6822 1 6 . 1 1 4 4 THR HA H 1 4.22 0.02 . 1 . . . . . . . . 6822 1 7 . 1 1 4 4 THR HB H 1 4.26 0.02 . 1 . . . . . . . . 6822 1 8 . 1 1 4 4 THR HG21 H 1 1.22 0.02 . 1 . . . . . . . . 6822 1 9 . 1 1 4 4 THR HG22 H 1 1.22 0.02 . 1 . . . . . . . . 6822 1 10 . 1 1 4 4 THR HG23 H 1 1.22 0.02 . 1 . . . . . . . . 6822 1 11 . 1 1 4 4 THR C C 13 175.07 0.05 . 1 . . . . . . . . 6822 1 12 . 1 1 4 4 THR CA C 13 63.11 0.05 . 1 . . . . . . . . 6822 1 13 . 1 1 4 4 THR CB C 13 69.12 0.05 . 1 . . . . . . . . 6822 1 14 . 1 1 4 4 THR CG2 C 13 21.92 0.05 . 1 . . . . . . . . 6822 1 15 . 1 1 5 5 ILE H H 1 7.81 0.02 . 1 . . . . . . . . 6822 1 16 . 1 1 5 5 ILE HA H 1 4.17 0.02 . 1 . . . . . . . . 6822 1 17 . 1 1 5 5 ILE HB H 1 1.86 0.02 . 1 . . . . . . . . 6822 1 18 . 1 1 5 5 ILE HG12 H 1 1.34 0.02 . 2 . . . . . . . . 6822 1 19 . 1 1 5 5 ILE HG13 H 1 1.13 0.02 . 2 . . . . . . . . 6822 1 20 . 1 1 5 5 ILE HG21 H 1 0.74 0.02 . 1 . . . . . . . . 6822 1 21 . 1 1 5 5 ILE HG22 H 1 0.74 0.02 . 1 . . . . . . . . 6822 1 22 . 1 1 5 5 ILE HG23 H 1 0.74 0.02 . 1 . . . . . . . . 6822 1 23 . 1 1 5 5 ILE HD11 H 1 0.69 0.02 . 1 . . . . . . . . 6822 1 24 . 1 1 5 5 ILE HD12 H 1 0.69 0.02 . 1 . . . . . . . . 6822 1 25 . 1 1 5 5 ILE HD13 H 1 0.69 0.02 . 1 . . . . . . . . 6822 1 26 . 1 1 5 5 ILE C C 13 175.85 0.05 . 1 . . . . . . . . 6822 1 27 . 1 1 5 5 ILE CA C 13 61.19 0.05 . 1 . . . . . . . . 6822 1 28 . 1 1 5 5 ILE CB C 13 38.79 0.05 . 1 . . . . . . . . 6822 1 29 . 1 1 5 5 ILE CG1 C 13 27.18 0.05 . 1 . . . . . . . . 6822 1 30 . 1 1 5 5 ILE CG2 C 13 17.83 0.05 . 1 . . . . . . . . 6822 1 31 . 1 1 5 5 ILE CD1 C 13 12.77 0.05 . 1 . . . . . . . . 6822 1 32 . 1 1 5 5 ILE N N 15 118.74 0.05 . 1 . . . . . . . . 6822 1 33 . 1 1 6 6 THR H H 1 7.77 0.02 . 1 . . . . . . . . 6822 1 34 . 1 1 6 6 THR HA H 1 3.81 0.02 . 1 . . . . . . . . 6822 1 35 . 1 1 6 6 THR HB H 1 4.08 0.02 . 1 . . . . . . . . 6822 1 36 . 1 1 6 6 THR HG21 H 1 1.14 0.02 . 1 . . . . . . . . 6822 1 37 . 1 1 6 6 THR HG22 H 1 1.14 0.02 . 1 . . . . . . . . 6822 1 38 . 1 1 6 6 THR HG23 H 1 1.14 0.02 . 1 . . . . . . . . 6822 1 39 . 1 1 6 6 THR C C 13 175.53 0.05 . 1 . . . . . . . . 6822 1 40 . 1 1 6 6 THR CA C 13 65.56 0.05 . 1 . . . . . . . . 6822 1 41 . 1 1 6 6 THR CB C 13 68.77 0.05 . 1 . . . . . . . . 6822 1 42 . 1 1 6 6 THR CG2 C 13 22.24 0.05 . 1 . . . . . . . . 6822 1 43 . 1 1 6 6 THR N N 15 114.25 0.05 . 1 . . . . . . . . 6822 1 44 . 1 1 7 7 ARG H H 1 8.25 0.02 . 1 . . . . . . . . 6822 1 45 . 1 1 7 7 ARG HA H 1 4.22 0.02 . 1 . . . . . . . . 6822 1 46 . 1 1 7 7 ARG HB2 H 1 1.93 0.02 . 1 . . . . . . . . 6822 1 47 . 1 1 7 7 ARG HB3 H 1 1.93 0.02 . 1 . . . . . . . . 6822 1 48 . 1 1 7 7 ARG HG2 H 1 1.55 0.02 . 1 . . . . . . . . 6822 1 49 . 1 1 7 7 ARG HG3 H 1 1.55 0.02 . 1 . . . . . . . . 6822 1 50 . 1 1 7 7 ARG HD2 H 1 3.17 0.02 . 1 . . . . . . . . 6822 1 51 . 1 1 7 7 ARG HD3 H 1 3.17 0.02 . 1 . . . . . . . . 6822 1 52 . 1 1 7 7 ARG CA C 13 59.92 0.05 . 1 . . . . . . . . 6822 1 53 . 1 1 7 7 ARG CB C 13 26.89 0.05 . 1 . . . . . . . . 6822 1 54 . 1 1 7 7 ARG CG C 13 27.58 0.05 . 1 . . . . . . . . 6822 1 55 . 1 1 7 7 ARG CD C 13 43.32 0.05 . 1 . . . . . . . . 6822 1 56 . 1 1 7 7 ARG N N 15 120.46 0.05 . 1 . . . . . . . . 6822 1 57 . 1 1 8 8 PRO HA H 1 4.23 0.02 . 1 . . . . . . . . 6822 1 58 . 1 1 8 8 PRO HB2 H 1 1.28 0.02 . 1 . . . . . . . . 6822 1 59 . 1 1 8 8 PRO HB3 H 1 1.11 0.02 . 1 . . . . . . . . 6822 1 60 . 1 1 8 8 PRO HG2 H 1 1.89 0.02 . 2 . . . . . . . . 6822 1 61 . 1 1 8 8 PRO HG3 H 1 1.60 0.02 . 2 . . . . . . . . 6822 1 62 . 1 1 8 8 PRO HD2 H 1 3.46 0.02 . 2 . . . . . . . . 6822 1 63 . 1 1 8 8 PRO HD3 H 1 3.43 0.02 . 2 . . . . . . . . 6822 1 64 . 1 1 8 8 PRO CA C 13 65.94 0.05 . 1 . . . . . . . . 6822 1 65 . 1 1 8 8 PRO CB C 13 30.51 0.05 . 1 . . . . . . . . 6822 1 66 . 1 1 8 8 PRO CG C 13 27.84 0.05 . 1 . . . . . . . . 6822 1 67 . 1 1 8 8 PRO CD C 13 49.47 0.05 . 1 . . . . . . . . 6822 1 68 . 1 1 9 9 ILE H H 1 7.28 0.02 . 1 . . . . . . . . 6822 1 69 . 1 1 9 9 ILE HA H 1 3.49 0.02 . 1 . . . . . . . . 6822 1 70 . 1 1 9 9 ILE HB H 1 2.00 0.02 . 1 . . . . . . . . 6822 1 71 . 1 1 9 9 ILE HG12 H 1 1.64 0.02 . 2 . . . . . . . . 6822 1 72 . 1 1 9 9 ILE HG13 H 1 0.94 0.02 . 2 . . . . . . . . 6822 1 73 . 1 1 9 9 ILE HG21 H 1 0.69 0.02 . 1 . . . . . . . . 6822 1 74 . 1 1 9 9 ILE HG22 H 1 0.69 0.02 . 1 . . . . . . . . 6822 1 75 . 1 1 9 9 ILE HG23 H 1 0.69 0.02 . 1 . . . . . . . . 6822 1 76 . 1 1 9 9 ILE HD11 H 1 0.62 0.02 . 1 . . . . . . . . 6822 1 77 . 1 1 9 9 ILE HD12 H 1 0.62 0.02 . 1 . . . . . . . . 6822 1 78 . 1 1 9 9 ILE HD13 H 1 0.62 0.02 . 1 . . . . . . . . 6822 1 79 . 1 1 9 9 ILE C C 13 177.82 0.05 . 1 . . . . . . . . 6822 1 80 . 1 1 9 9 ILE CA C 13 65.28 0.05 . 1 . . . . . . . . 6822 1 81 . 1 1 9 9 ILE CB C 13 36.54 0.05 . 1 . . . . . . . . 6822 1 82 . 1 1 9 9 ILE CG1 C 13 29.26 0.05 . 1 . . . . . . . . 6822 1 83 . 1 1 9 9 ILE CG2 C 13 18.76 0.05 . 1 . . . . . . . . 6822 1 84 . 1 1 9 9 ILE CD1 C 13 13.10 0.05 . 1 . . . . . . . . 6822 1 85 . 1 1 9 9 ILE N N 15 115.70 0.05 . 1 . . . . . . . . 6822 1 86 . 1 1 10 10 ILE H H 1 7.88 0.02 . 1 . . . . . . . . 6822 1 87 . 1 1 10 10 ILE HA H 1 3.77 0.02 . 1 . . . . . . . . 6822 1 88 . 1 1 10 10 ILE HB H 1 2.16 0.02 . 1 . . . . . . . . 6822 1 89 . 1 1 10 10 ILE HG12 H 1 1.54 0.02 . 2 . . . . . . . . 6822 1 90 . 1 1 10 10 ILE HG13 H 1 1.44 0.02 . 2 . . . . . . . . 6822 1 91 . 1 1 10 10 ILE HG21 H 1 0.89 0.02 . 1 . . . . . . . . 6822 1 92 . 1 1 10 10 ILE HG22 H 1 0.89 0.02 . 1 . . . . . . . . 6822 1 93 . 1 1 10 10 ILE HG23 H 1 0.89 0.02 . 1 . . . . . . . . 6822 1 94 . 1 1 10 10 ILE HD11 H 1 0.78 0.02 . 1 . . . . . . . . 6822 1 95 . 1 1 10 10 ILE HD12 H 1 0.78 0.02 . 1 . . . . . . . . 6822 1 96 . 1 1 10 10 ILE HD13 H 1 0.78 0.02 . 1 . . . . . . . . 6822 1 97 . 1 1 10 10 ILE C C 13 178.81 0.05 . 1 . . . . . . . . 6822 1 98 . 1 1 10 10 ILE CA C 13 62.70 0.05 . 1 . . . . . . . . 6822 1 99 . 1 1 10 10 ILE CB C 13 36.40 0.05 . 1 . . . . . . . . 6822 1 100 . 1 1 10 10 ILE CG1 C 13 27.56 0.05 . 1 . . . . . . . . 6822 1 101 . 1 1 10 10 ILE CG2 C 13 16.95 0.05 . 1 . . . . . . . . 6822 1 102 . 1 1 10 10 ILE CD1 C 13 10.77 0.05 . 1 . . . . . . . . 6822 1 103 . 1 1 10 10 ILE N N 15 121.88 0.05 . 1 . . . . . . . . 6822 1 104 . 1 1 11 11 GLU H H 1 8.52 0.02 . 1 . . . . . . . . 6822 1 105 . 1 1 11 11 GLU HA H 1 4.08 0.02 . 1 . . . . . . . . 6822 1 106 . 1 1 11 11 GLU HB2 H 1 2.00 0.02 . 1 . . . . . . . . 6822 1 107 . 1 1 11 11 GLU HB3 H 1 2.27 0.02 . 1 . . . . . . . . 6822 1 108 . 1 1 11 11 GLU HG2 H 1 2.50 0.02 . 1 . . . . . . . . 6822 1 109 . 1 1 11 11 GLU HG3 H 1 2.50 0.02 . 1 . . . . . . . . 6822 1 110 . 1 1 11 11 GLU C C 13 180.98 0.05 . 1 . . . . . . . . 6822 1 111 . 1 1 11 11 GLU CA C 13 59.63 0.05 . 1 . . . . . . . . 6822 1 112 . 1 1 11 11 GLU CB C 13 29.53 0.05 . 1 . . . . . . . . 6822 1 113 . 1 1 11 11 GLU CG C 13 36.86 0.05 . 1 . . . . . . . . 6822 1 114 . 1 1 11 11 GLU N N 15 120.42 0.05 . 1 . . . . . . . . 6822 1 115 . 1 1 12 12 LEU H H 1 8.53 0.02 . 1 . . . . . . . . 6822 1 116 . 1 1 12 12 LEU HA H 1 4.01 0.02 . 1 . . . . . . . . 6822 1 117 . 1 1 12 12 LEU HB2 H 1 2.05 0.02 . 1 . . . . . . . . 6822 1 118 . 1 1 12 12 LEU HB3 H 1 1.14 0.02 . 1 . . . . . . . . 6822 1 119 . 1 1 12 12 LEU HG H 1 1.81 0.02 . 1 . . . . . . . . 6822 1 120 . 1 1 12 12 LEU HD11 H 1 0.82 0.02 . 1 . . . . . . . . 6822 1 121 . 1 1 12 12 LEU HD12 H 1 0.82 0.02 . 1 . . . . . . . . 6822 1 122 . 1 1 12 12 LEU HD13 H 1 0.82 0.02 . 1 . . . . . . . . 6822 1 123 . 1 1 12 12 LEU HD21 H 1 0.99 0.02 . 1 . . . . . . . . 6822 1 124 . 1 1 12 12 LEU HD22 H 1 0.99 0.02 . 1 . . . . . . . . 6822 1 125 . 1 1 12 12 LEU HD23 H 1 0.99 0.02 . 1 . . . . . . . . 6822 1 126 . 1 1 12 12 LEU C C 13 178.03 0.05 . 1 . . . . . . . . 6822 1 127 . 1 1 12 12 LEU CA C 13 58.31 0.05 . 1 . . . . . . . . 6822 1 128 . 1 1 12 12 LEU CB C 13 41.50 0.05 . 1 . . . . . . . . 6822 1 129 . 1 1 12 12 LEU CG C 13 27.88 0.05 . 1 . . . . . . . . 6822 1 130 . 1 1 12 12 LEU CD1 C 13 25.87 0.05 . 1 . . . . . . . . 6822 1 131 . 1 1 12 12 LEU CD2 C 13 23.35 0.05 . 1 . . . . . . . . 6822 1 132 . 1 1 12 12 LEU N N 15 121.37 0.05 . 1 . . . . . . . . 6822 1 133 . 1 1 13 13 SER H H 1 8.35 0.02 . 1 . . . . . . . . 6822 1 134 . 1 1 13 13 SER HA H 1 4.17 0.02 . 1 . . . . . . . . 6822 1 135 . 1 1 13 13 SER HB2 H 1 3.91 0.02 . 1 . . . . . . . . 6822 1 136 . 1 1 13 13 SER HB3 H 1 3.91 0.02 . 1 . . . . . . . . 6822 1 137 . 1 1 13 13 SER HG H 1 5.15 0.02 . 1 . . . . . . . . 6822 1 138 . 1 1 13 13 SER C C 13 175.66 0.05 . 1 . . . . . . . . 6822 1 139 . 1 1 13 13 SER CA C 13 61.60 0.05 . 1 . . . . . . . . 6822 1 140 . 1 1 13 13 SER CB C 13 62.42 0.05 . 1 . . . . . . . . 6822 1 141 . 1 1 13 13 SER N N 15 117.28 0.05 . 1 . . . . . . . . 6822 1 142 . 1 1 14 14 ASN H H 1 8.67 0.02 . 1 . . . . . . . . 6822 1 143 . 1 1 14 14 ASN HA H 1 4.45 0.02 . 1 . . . . . . . . 6822 1 144 . 1 1 14 14 ASN HB2 H 1 2.97 0.02 . 1 . . . . . . . . 6822 1 145 . 1 1 14 14 ASN HB3 H 1 2.79 0.02 . 1 . . . . . . . . 6822 1 146 . 1 1 14 14 ASN HD21 H 1 7.69 0.02 . 1 . . . . . . . . 6822 1 147 . 1 1 14 14 ASN HD22 H 1 6.90 0.02 . 1 . . . . . . . . 6822 1 148 . 1 1 14 14 ASN C C 13 178.48 0.05 . 1 . . . . . . . . 6822 1 149 . 1 1 14 14 ASN CA C 13 55.87 0.05 . 1 . . . . . . . . 6822 1 150 . 1 1 14 14 ASN CB C 13 38.09 0.05 . 1 . . . . . . . . 6822 1 151 . 1 1 14 14 ASN N N 15 118.86 0.05 . 1 . . . . . . . . 6822 1 152 . 1 1 14 14 ASN ND2 N 15 111.91 0.05 . 1 . . . . . . . . 6822 1 153 . 1 1 15 15 THR H H 1 8.05 0.02 . 1 . . . . . . . . 6822 1 154 . 1 1 15 15 THR HA H 1 3.79 0.02 . 1 . . . . . . . . 6822 1 155 . 1 1 15 15 THR HB H 1 4.30 0.02 . 1 . . . . . . . . 6822 1 156 . 1 1 15 15 THR HG1 H 1 5.02 0.02 . 1 . . . . . . . . 6822 1 157 . 1 1 15 15 THR HG21 H 1 1.23 0.02 . 1 . . . . . . . . 6822 1 158 . 1 1 15 15 THR HG22 H 1 1.23 0.02 . 1 . . . . . . . . 6822 1 159 . 1 1 15 15 THR HG23 H 1 1.23 0.02 . 1 . . . . . . . . 6822 1 160 . 1 1 15 15 THR C C 13 175.03 0.05 . 1 . . . . . . . . 6822 1 161 . 1 1 15 15 THR CA C 13 67.79 0.05 . 1 . . . . . . . . 6822 1 162 . 1 1 15 15 THR CB C 13 68.42 0.05 . 1 . . . . . . . . 6822 1 163 . 1 1 15 15 THR CG2 C 13 22.11 0.05 . 1 . . . . . . . . 6822 1 164 . 1 1 15 15 THR N N 15 117.58 0.05 . 1 . . . . . . . . 6822 1 165 . 1 1 16 16 ALA H H 1 8.55 0.02 . 1 . . . . . . . . 6822 1 166 . 1 1 16 16 ALA HA H 1 3.83 0.02 . 1 . . . . . . . . 6822 1 167 . 1 1 16 16 ALA HB1 H 1 1.39 0.02 . 1 . . . . . . . . 6822 1 168 . 1 1 16 16 ALA HB2 H 1 1.39 0.02 . 1 . . . . . . . . 6822 1 169 . 1 1 16 16 ALA HB3 H 1 1.39 0.02 . 1 . . . . . . . . 6822 1 170 . 1 1 16 16 ALA C C 13 178.47 0.05 . 1 . . . . . . . . 6822 1 171 . 1 1 16 16 ALA CA C 13 55.74 0.05 . 1 . . . . . . . . 6822 1 172 . 1 1 16 16 ALA CB C 13 17.53 0.05 . 1 . . . . . . . . 6822 1 173 . 1 1 16 16 ALA N N 15 124.29 0.05 . 1 . . . . . . . . 6822 1 174 . 1 1 17 17 ASP H H 1 8.30 0.02 . 1 . . . . . . . . 6822 1 175 . 1 1 17 17 ASP HA H 1 4.33 0.02 . 1 . . . . . . . . 6822 1 176 . 1 1 17 17 ASP HB2 H 1 2.55 0.02 . 1 . . . . . . . . 6822 1 177 . 1 1 17 17 ASP HB3 H 1 2.84 0.02 . 1 . . . . . . . . 6822 1 178 . 1 1 17 17 ASP C C 13 178.42 0.05 . 1 . . . . . . . . 6822 1 179 . 1 1 17 17 ASP CA C 13 57.53 0.05 . 1 . . . . . . . . 6822 1 180 . 1 1 17 17 ASP CB C 13 40.13 0.05 . 1 . . . . . . . . 6822 1 181 . 1 1 17 17 ASP N N 15 117.62 0.05 . 1 . . . . . . . . 6822 1 182 . 1 1 18 18 LYS H H 1 7.66 0.02 . 1 . . . . . . . . 6822 1 183 . 1 1 18 18 LYS HA H 1 4.01 0.02 . 1 . . . . . . . . 6822 1 184 . 1 1 18 18 LYS HB2 H 1 2.10 0.02 . 1 . . . . . . . . 6822 1 185 . 1 1 18 18 LYS HB3 H 1 1.80 0.02 . 1 . . . . . . . . 6822 1 186 . 1 1 18 18 LYS HG2 H 1 1.66 0.02 . 2 . . . . . . . . 6822 1 187 . 1 1 18 18 LYS HG3 H 1 1.54 0.02 . 2 . . . . . . . . 6822 1 188 . 1 1 18 18 LYS HD2 H 1 1.65 0.02 . 2 . . . . . . . . 6822 1 189 . 1 1 18 18 LYS HD3 H 1 1.59 0.02 . 2 . . . . . . . . 6822 1 190 . 1 1 18 18 LYS HE2 H 1 2.89 0.02 . 1 . . . . . . . . 6822 1 191 . 1 1 18 18 LYS HE3 H 1 2.89 0.02 . 1 . . . . . . . . 6822 1 192 . 1 1 18 18 LYS C C 13 180.17 0.05 . 1 . . . . . . . . 6822 1 193 . 1 1 18 18 LYS CA C 13 59.02 0.05 . 1 . . . . . . . . 6822 1 194 . 1 1 18 18 LYS CB C 13 31.97 0.05 . 1 . . . . . . . . 6822 1 195 . 1 1 18 18 LYS CG C 13 25.12 0.05 . 1 . . . . . . . . 6822 1 196 . 1 1 18 18 LYS CD C 13 29.36 0.05 . 1 . . . . . . . . 6822 1 197 . 1 1 18 18 LYS CE C 13 41.98 0.05 . 1 . . . . . . . . 6822 1 198 . 1 1 18 18 LYS N N 15 118.88 0.05 . 1 . . . . . . . . 6822 1 199 . 1 1 19 19 ILE H H 1 8.22 0.02 . 1 . . . . . . . . 6822 1 200 . 1 1 19 19 ILE HA H 1 3.63 0.02 . 1 . . . . . . . . 6822 1 201 . 1 1 19 19 ILE HB H 1 1.82 0.02 . 1 . . . . . . . . 6822 1 202 . 1 1 19 19 ILE HG12 H 1 1.85 0.02 . 2 . . . . . . . . 6822 1 203 . 1 1 19 19 ILE HG13 H 1 0.94 0.02 . 2 . . . . . . . . 6822 1 204 . 1 1 19 19 ILE HG21 H 1 0.68 0.02 . 1 . . . . . . . . 6822 1 205 . 1 1 19 19 ILE HG22 H 1 0.68 0.02 . 1 . . . . . . . . 6822 1 206 . 1 1 19 19 ILE HG23 H 1 0.68 0.02 . 1 . . . . . . . . 6822 1 207 . 1 1 19 19 ILE HD11 H 1 0.56 0.02 . 1 . . . . . . . . 6822 1 208 . 1 1 19 19 ILE HD12 H 1 0.56 0.02 . 1 . . . . . . . . 6822 1 209 . 1 1 19 19 ILE HD13 H 1 0.56 0.02 . 1 . . . . . . . . 6822 1 210 . 1 1 19 19 ILE C C 13 178.92 0.05 . 1 . . . . . . . . 6822 1 211 . 1 1 19 19 ILE CA C 13 64.58 0.05 . 1 . . . . . . . . 6822 1 212 . 1 1 19 19 ILE CB C 13 38.26 0.05 . 1 . . . . . . . . 6822 1 213 . 1 1 19 19 ILE CG1 C 13 29.14 0.05 . 1 . . . . . . . . 6822 1 214 . 1 1 19 19 ILE CG2 C 13 18.73 0.05 . 1 . . . . . . . . 6822 1 215 . 1 1 19 19 ILE CD1 C 13 14.34 0.05 . 1 . . . . . . . . 6822 1 216 . 1 1 19 19 ILE N N 15 122.37 0.05 . 1 . . . . . . . . 6822 1 217 . 1 1 20 20 ALA H H 1 8.55 0.02 . 1 . . . . . . . . 6822 1 218 . 1 1 20 20 ALA HA H 1 3.79 0.02 . 1 . . . . . . . . 6822 1 219 . 1 1 20 20 ALA HB1 H 1 1.37 0.02 . 1 . . . . . . . . 6822 1 220 . 1 1 20 20 ALA HB2 H 1 1.37 0.02 . 1 . . . . . . . . 6822 1 221 . 1 1 20 20 ALA HB3 H 1 1.37 0.02 . 1 . . . . . . . . 6822 1 222 . 1 1 20 20 ALA C C 13 179.39 0.05 . 1 . . . . . . . . 6822 1 223 . 1 1 20 20 ALA CA C 13 54.87 0.05 . 1 . . . . . . . . 6822 1 224 . 1 1 20 20 ALA CB C 13 17.68 0.05 . 1 . . . . . . . . 6822 1 225 . 1 1 20 20 ALA N N 15 122.44 0.05 . 1 . . . . . . . . 6822 1 226 . 1 1 21 21 GLU H H 1 7.63 0.02 . 1 . . . . . . . . 6822 1 227 . 1 1 21 21 GLU HA H 1 4.16 0.02 . 1 . . . . . . . . 6822 1 228 . 1 1 21 21 GLU HB2 H 1 2.18 0.02 . 1 . . . . . . . . 6822 1 229 . 1 1 21 21 GLU HB3 H 1 1.99 0.02 . 1 . . . . . . . . 6822 1 230 . 1 1 21 21 GLU HG2 H 1 2.44 0.02 . 2 . . . . . . . . 6822 1 231 . 1 1 21 21 GLU HG3 H 1 2.30 0.02 . 2 . . . . . . . . 6822 1 232 . 1 1 21 21 GLU C C 13 176.56 0.05 . 1 . . . . . . . . 6822 1 233 . 1 1 21 21 GLU CA C 13 56.40 0.05 . 1 . . . . . . . . 6822 1 234 . 1 1 21 21 GLU CB C 13 29.75 0.05 . 1 . . . . . . . . 6822 1 235 . 1 1 21 21 GLU CG C 13 36.46 0.05 . 1 . . . . . . . . 6822 1 236 . 1 1 21 21 GLU N N 15 115.34 0.05 . 1 . . . . . . . . 6822 1 237 . 1 1 22 22 GLY H H 1 7.87 0.02 . 1 . . . . . . . . 6822 1 238 . 1 1 22 22 GLY HA2 H 1 3.51 0.02 . 1 . . . . . . . . 6822 1 239 . 1 1 22 22 GLY HA3 H 1 4.50 0.02 . 1 . . . . . . . . 6822 1 240 . 1 1 22 22 GLY C C 13 174.16 0.05 . 1 . . . . . . . . 6822 1 241 . 1 1 22 22 GLY CA C 13 44.86 0.05 . 1 . . . . . . . . 6822 1 242 . 1 1 22 22 GLY N N 15 105.98 0.05 . 1 . . . . . . . . 6822 1 243 . 1 1 23 23 ASN H H 1 8.04 0.02 . 1 . . . . . . . . 6822 1 244 . 1 1 23 23 ASN HA H 1 4.92 0.02 . 1 . . . . . . . . 6822 1 245 . 1 1 23 23 ASN HB2 H 1 2.54 0.02 . 1 . . . . . . . . 6822 1 246 . 1 1 23 23 ASN HB3 H 1 2.71 0.02 . 1 . . . . . . . . 6822 1 247 . 1 1 23 23 ASN HD21 H 1 7.43 0.02 . 1 . . . . . . . . 6822 1 248 . 1 1 23 23 ASN HD22 H 1 6.95 0.02 . 1 . . . . . . . . 6822 1 249 . 1 1 23 23 ASN C C 13 174.56 0.05 . 1 . . . . . . . . 6822 1 250 . 1 1 23 23 ASN CA C 13 51.39 0.05 . 1 . . . . . . . . 6822 1 251 . 1 1 23 23 ASN CB C 13 36.41 0.05 . 1 . . . . . . . . 6822 1 252 . 1 1 23 23 ASN N N 15 119.9 0.05 . 1 . . . . . . . . 6822 1 253 . 1 1 23 23 ASN ND2 N 15 110.97 0.05 . 1 . . . . . . . . 6822 1 254 . 1 1 24 24 LEU H H 1 7.86 0.02 . 1 . . . . . . . . 6822 1 255 . 1 1 24 24 LEU HA H 1 3.93 0.02 . 1 . . . . . . . . 6822 1 256 . 1 1 24 24 LEU HB2 H 1 1.78 0.02 . 1 . . . . . . . . 6822 1 257 . 1 1 24 24 LEU HB3 H 1 1.38 0.02 . 1 . . . . . . . . 6822 1 258 . 1 1 24 24 LEU HG H 1 1.65 0.02 . 1 . . . . . . . . 6822 1 259 . 1 1 24 24 LEU HD11 H 1 0.74 0.02 . 1 . . . . . . . . 6822 1 260 . 1 1 24 24 LEU HD12 H 1 0.74 0.02 . 1 . . . . . . . . 6822 1 261 . 1 1 24 24 LEU HD13 H 1 0.74 0.02 . 1 . . . . . . . . 6822 1 262 . 1 1 24 24 LEU HD21 H 1 0.89 0.02 . 1 . . . . . . . . 6822 1 263 . 1 1 24 24 LEU HD22 H 1 0.89 0.02 . 1 . . . . . . . . 6822 1 264 . 1 1 24 24 LEU HD23 H 1 0.89 0.02 . 1 . . . . . . . . 6822 1 265 . 1 1 24 24 LEU C C 13 176.39 0.05 . 1 . . . . . . . . 6822 1 266 . 1 1 24 24 LEU CA C 13 56.03 0.05 . 1 . . . . . . . . 6822 1 267 . 1 1 24 24 LEU CB C 13 41.24 0.05 . 1 . . . . . . . . 6822 1 268 . 1 1 24 24 LEU CG C 13 26.86 0.05 . 1 . . . . . . . . 6822 1 269 . 1 1 24 24 LEU CD1 C 13 23.21 0.05 . 1 . . . . . . . . 6822 1 270 . 1 1 24 24 LEU CD2 C 13 25.91 0.05 . 1 . . . . . . . . 6822 1 271 . 1 1 24 24 LEU N N 15 119.97 0.05 . 1 . . . . . . . . 6822 1 272 . 1 1 25 25 GLU H H 1 7.82 0.02 . 1 . . . . . . . . 6822 1 273 . 1 1 25 25 GLU HA H 1 4.23 0.02 . 1 . . . . . . . . 6822 1 274 . 1 1 25 25 GLU HB2 H 1 1.72 0.02 . 1 . . . . . . . . 6822 1 275 . 1 1 25 25 GLU HB3 H 1 2.21 0.02 . 1 . . . . . . . . 6822 1 276 . 1 1 25 25 GLU HG2 H 1 2.21 0.02 . 2 . . . . . . . . 6822 1 277 . 1 1 25 25 GLU HG3 H 1 2.09 0.02 . 2 . . . . . . . . 6822 1 278 . 1 1 25 25 GLU C C 13 176.05 0.05 . 1 . . . . . . . . 6822 1 279 . 1 1 25 25 GLU CA C 13 54.64 0.05 . 1 . . . . . . . . 6822 1 280 . 1 1 25 25 GLU CB C 13 28.94 0.05 . 1 . . . . . . . . 6822 1 281 . 1 1 25 25 GLU CG C 13 35.78 0.05 . 1 . . . . . . . . 6822 1 282 . 1 1 25 25 GLU N N 15 113.68 0.05 . 1 . . . . . . . . 6822 1 283 . 1 1 26 26 ALA H H 1 6.77 0.02 . 1 . . . . . . . . 6822 1 284 . 1 1 26 26 ALA HA H 1 3.85 0.02 . 1 . . . . . . . . 6822 1 285 . 1 1 26 26 ALA HB1 H 1 1.14 0.02 . 1 . . . . . . . . 6822 1 286 . 1 1 26 26 ALA HB2 H 1 1.14 0.02 . 1 . . . . . . . . 6822 1 287 . 1 1 26 26 ALA HB3 H 1 1.14 0.02 . 1 . . . . . . . . 6822 1 288 . 1 1 26 26 ALA C C 13 175.39 0.05 . 1 . . . . . . . . 6822 1 289 . 1 1 26 26 ALA CA C 13 52.68 0.05 . 1 . . . . . . . . 6822 1 290 . 1 1 26 26 ALA CB C 13 18.38 0.05 . 1 . . . . . . . . 6822 1 291 . 1 1 26 26 ALA N N 15 123.96 0.05 . 1 . . . . . . . . 6822 1 292 . 1 1 27 27 GLU H H 1 7.92 0.02 . 1 . . . . . . . . 6822 1 293 . 1 1 27 27 GLU HA H 1 4.08 0.02 . 1 . . . . . . . . 6822 1 294 . 1 1 27 27 GLU HB2 H 1 1.76 0.02 . 2 . . . . . . . . 6822 1 295 . 1 1 27 27 GLU HB3 H 1 1.74 0.02 . 2 . . . . . . . . 6822 1 296 . 1 1 27 27 GLU HG2 H 1 2.08 0.02 . 2 . . . . . . . . 6822 1 297 . 1 1 27 27 GLU HG3 H 1 1.90 0.02 . 2 . . . . . . . . 6822 1 298 . 1 1 27 27 GLU C C 13 176.51 0.05 . 1 . . . . . . . . 6822 1 299 . 1 1 27 27 GLU CA C 13 55.15 0.05 . 1 . . . . . . . . 6822 1 300 . 1 1 27 27 GLU CB C 13 30.16 0.05 . 1 . . . . . . . . 6822 1 301 . 1 1 27 27 GLU CG C 13 36.19 0.05 . 1 . . . . . . . . 6822 1 302 . 1 1 27 27 GLU N N 15 120.17 0.05 . 1 . . . . . . . . 6822 1 303 . 1 1 28 28 VAL H H 1 8.96 0.02 . 1 . . . . . . . . 6822 1 304 . 1 1 28 28 VAL HA H 1 4.22 0.02 . 1 . . . . . . . . 6822 1 305 . 1 1 28 28 VAL HB H 1 2.09 0.02 . 1 . . . . . . . . 6822 1 306 . 1 1 28 28 VAL HG11 H 1 1.09 0.02 . 1 . . . . . . . . 6822 1 307 . 1 1 28 28 VAL HG12 H 1 1.09 0.02 . 1 . . . . . . . . 6822 1 308 . 1 1 28 28 VAL HG13 H 1 1.09 0.02 . 1 . . . . . . . . 6822 1 309 . 1 1 28 28 VAL HG21 H 1 0.87 0.02 . 1 . . . . . . . . 6822 1 310 . 1 1 28 28 VAL HG22 H 1 0.87 0.02 . 1 . . . . . . . . 6822 1 311 . 1 1 28 28 VAL HG23 H 1 0.87 0.02 . 1 . . . . . . . . 6822 1 312 . 1 1 28 28 VAL CA C 13 60.30 0.05 . 1 . . . . . . . . 6822 1 313 . 1 1 28 28 VAL CB C 13 31.76 0.05 . 1 . . . . . . . . 6822 1 314 . 1 1 28 28 VAL CG1 C 13 20.93 0.05 . 1 . . . . . . . . 6822 1 315 . 1 1 28 28 VAL CG2 C 13 22.43 0.05 . 1 . . . . . . . . 6822 1 316 . 1 1 28 28 VAL N N 15 129.02 0.05 . 1 . . . . . . . . 6822 1 317 . 1 1 29 29 PRO HA H 1 4.40 0.02 . 1 . . . . . . . . 6822 1 318 . 1 1 29 29 PRO HB2 H 1 0.93 0.02 . 1 . . . . . . . . 6822 1 319 . 1 1 29 29 PRO HB3 H 1 1.88 0.02 . 1 . . . . . . . . 6822 1 320 . 1 1 29 29 PRO HG2 H 1 1.53 0.02 . 1 . . . . . . . . 6822 1 321 . 1 1 29 29 PRO HG3 H 1 1.81 0.02 . 1 . . . . . . . . 6822 1 322 . 1 1 29 29 PRO HD2 H 1 3.62 0.02 . 1 . . . . . . . . 6822 1 323 . 1 1 29 29 PRO HD3 H 1 4.00 0.02 . 1 . . . . . . . . 6822 1 324 . 1 1 29 29 PRO CA C 13 62.79 0.05 . 1 . . . . . . . . 6822 1 325 . 1 1 29 29 PRO CB C 13 32.06 0.05 . 1 . . . . . . . . 6822 1 326 . 1 1 29 29 PRO CG C 13 25.77 0.05 . 1 . . . . . . . . 6822 1 327 . 1 1 29 29 PRO CD C 13 51.27 0.05 . 1 . . . . . . . . 6822 1 328 . 1 1 30 30 HIS H H 1 7.80 0.02 . 1 . . . . . . . . 6822 1 329 . 1 1 30 30 HIS HA H 1 4.20 0.02 . 1 . . . . . . . . 6822 1 330 . 1 1 30 30 HIS HB2 H 1 3.30 0.02 . 1 . . . . . . . . 6822 1 331 . 1 1 30 30 HIS HB3 H 1 3.01 0.02 . 1 . . . . . . . . 6822 1 332 . 1 1 30 30 HIS HD2 H 1 6.46 0.02 . 1 . . . . . . . . 6822 1 333 . 1 1 30 30 HIS C C 13 175.59 0.05 . 1 . . . . . . . . 6822 1 334 . 1 1 30 30 HIS CA C 13 57.95 0.05 . 1 . . . . . . . . 6822 1 335 . 1 1 30 30 HIS CB C 13 27.86 0.05 . 1 . . . . . . . . 6822 1 336 . 1 1 30 30 HIS CD2 C 13 116.52 0.05 . 1 . . . . . . . . 6822 1 337 . 1 1 30 30 HIS N N 15 126.12 0.05 . 1 . . . . . . . . 6822 1 338 . 1 1 31 31 GLN H H 1 8.02 0.02 . 1 . . . . . . . . 6822 1 339 . 1 1 31 31 GLN HA H 1 3.99 0.02 . 1 . . . . . . . . 6822 1 340 . 1 1 31 31 GLN HB2 H 1 2.13 0.02 . 1 . . . . . . . . 6822 1 341 . 1 1 31 31 GLN HB3 H 1 1.79 0.02 . 1 . . . . . . . . 6822 1 342 . 1 1 31 31 GLN HG2 H 1 1.57 0.02 . 1 . . . . . . . . 6822 1 343 . 1 1 31 31 GLN HG3 H 1 2.17 0.02 . 1 . . . . . . . . 6822 1 344 . 1 1 31 31 GLN HE21 H 1 8.04 0.02 . 1 . . . . . . . . 6822 1 345 . 1 1 31 31 GLN HE22 H 1 6.37 0.02 . 1 . . . . . . . . 6822 1 346 . 1 1 31 31 GLN C C 13 176.29 0.05 . 1 . . . . . . . . 6822 1 347 . 1 1 31 31 GLN CA C 13 58.97 0.05 . 1 . . . . . . . . 6822 1 348 . 1 1 31 31 GLN CB C 13 30.61 0.05 . 1 . . . . . . . . 6822 1 349 . 1 1 31 31 GLN CG C 13 35.51 0.05 . 1 . . . . . . . . 6822 1 350 . 1 1 31 31 GLN N N 15 114.69 0.05 . 1 . . . . . . . . 6822 1 351 . 1 1 31 31 GLN NE2 N 15 113.27 0.05 . 1 . . . . . . . . 6822 1 352 . 1 1 32 32 ASN H H 1 8.38 0.02 . 1 . . . . . . . . 6822 1 353 . 1 1 32 32 ASN HA H 1 4.68 0.02 . 1 . . . . . . . . 6822 1 354 . 1 1 32 32 ASN HB2 H 1 2.75 0.02 . 1 . . . . . . . . 6822 1 355 . 1 1 32 32 ASN HB3 H 1 2.75 0.02 . 1 . . . . . . . . 6822 1 356 . 1 1 32 32 ASN HD21 H 1 7.49 0.02 . 1 . . . . . . . . 6822 1 357 . 1 1 32 32 ASN HD22 H 1 6.84 0.02 . 1 . . . . . . . . 6822 1 358 . 1 1 32 32 ASN C C 13 175.61 0.05 . 1 . . . . . . . . 6822 1 359 . 1 1 32 32 ASN CA C 13 52.68 0.05 . 1 . . . . . . . . 6822 1 360 . 1 1 32 32 ASN CB C 13 37.63 0.05 . 1 . . . . . . . . 6822 1 361 . 1 1 32 32 ASN N N 15 112.99 0.05 . 1 . . . . . . . . 6822 1 362 . 1 1 32 32 ASN ND2 N 15 113.16 0.05 . 1 . . . . . . . . 6822 1 363 . 1 1 33 33 ARG H H 1 7.15 0.02 . 1 . . . . . . . . 6822 1 364 . 1 1 33 33 ARG HA H 1 4.16 0.02 . 1 . . . . . . . . 6822 1 365 . 1 1 33 33 ARG HB2 H 1 1.52 0.02 . 1 . . . . . . . . 6822 1 366 . 1 1 33 33 ARG HB3 H 1 2.01 0.02 . 1 . . . . . . . . 6822 1 367 . 1 1 33 33 ARG HG2 H 1 1.58 0.02 . 2 . . . . . . . . 6822 1 368 . 1 1 33 33 ARG HG3 H 1 1.62 0.02 . 2 . . . . . . . . 6822 1 369 . 1 1 33 33 ARG HD2 H 1 3.47 0.02 . 1 . . . . . . . . 6822 1 370 . 1 1 33 33 ARG HD3 H 1 2.86 0.02 . 1 . . . . . . . . 6822 1 371 . 1 1 33 33 ARG HE H 1 8.37 0.02 . 1 . . . . . . . . 6822 1 372 . 1 1 33 33 ARG CA C 13 56.59 0.05 . 1 . . . . . . . . 6822 1 373 . 1 1 33 33 ARG CB C 13 33.00 0.05 . 1 . . . . . . . . 6822 1 374 . 1 1 33 33 ARG CG C 13 28.34 0.05 . 1 . . . . . . . . 6822 1 375 . 1 1 33 33 ARG CD C 13 44.23 0.05 . 1 . . . . . . . . 6822 1 376 . 1 1 33 33 ARG N N 15 119.62 0.05 . 1 . . . . . . . . 6822 1 377 . 1 1 33 33 ARG NE N 15 83.94 0.05 . 1 . . . . . . . . 6822 1 378 . 1 1 34 34 ALA HA H 1 4.50 0.02 . 1 . . . . . . . . 6822 1 379 . 1 1 34 34 ALA HB1 H 1 1.36 0.02 . 1 . . . . . . . . 6822 1 380 . 1 1 34 34 ALA HB2 H 1 1.36 0.02 . 1 . . . . . . . . 6822 1 381 . 1 1 34 34 ALA HB3 H 1 1.36 0.02 . 1 . . . . . . . . 6822 1 382 . 1 1 34 34 ALA C C 13 176.67 0.05 . 1 . . . . . . . . 6822 1 383 . 1 1 34 34 ALA CA C 13 51.70 0.05 . 1 . . . . . . . . 6822 1 384 . 1 1 34 34 ALA CB C 13 18.73 0.05 . 1 . . . . . . . . 6822 1 385 . 1 1 35 35 ASP H H 1 7.43 0.02 . 1 . . . . . . . . 6822 1 386 . 1 1 35 35 ASP HA H 1 4.66 0.02 . 1 . . . . . . . . 6822 1 387 . 1 1 35 35 ASP HB2 H 1 3.09 0.02 . 1 . . . . . . . . 6822 1 388 . 1 1 35 35 ASP HB3 H 1 2.78 0.02 . 1 . . . . . . . . 6822 1 389 . 1 1 35 35 ASP C C 13 176.74 0.05 . 1 . . . . . . . . 6822 1 390 . 1 1 35 35 ASP CA C 13 52.05 0.05 . 1 . . . . . . . . 6822 1 391 . 1 1 35 35 ASP CB C 13 41.51 0.05 . 1 . . . . . . . . 6822 1 392 . 1 1 35 35 ASP N N 15 117.49 0.05 . 1 . . . . . . . . 6822 1 393 . 1 1 36 36 GLU H H 1 10.15 0.02 . 1 . . . . . . . . 6822 1 394 . 1 1 36 36 GLU HA H 1 3.87 0.02 . 1 . . . . . . . . 6822 1 395 . 1 1 36 36 GLU HB2 H 1 1.90 0.02 . 1 . . . . . . . . 6822 1 396 . 1 1 36 36 GLU HB3 H 1 1.90 0.02 . 1 . . . . . . . . 6822 1 397 . 1 1 36 36 GLU HG2 H 1 2.38 0.02 . 1 . . . . . . . . 6822 1 398 . 1 1 36 36 GLU HG3 H 1 2.38 0.02 . 1 . . . . . . . . 6822 1 399 . 1 1 36 36 GLU C C 13 177.44 0.05 . 1 . . . . . . . . 6822 1 400 . 1 1 36 36 GLU CA C 13 60.46 0.05 . 1 . . . . . . . . 6822 1 401 . 1 1 36 36 GLU CB C 13 27.66 0.05 . 1 . . . . . . . . 6822 1 402 . 1 1 36 36 GLU CG C 13 36.88 0.05 . 1 . . . . . . . . 6822 1 403 . 1 1 36 36 GLU N N 15 118.17 0.05 . 1 . . . . . . . . 6822 1 404 . 1 1 37 37 ILE H H 1 7.40 0.02 . 1 . . . . . . . . 6822 1 405 . 1 1 37 37 ILE HA H 1 3.56 0.02 . 1 . . . . . . . . 6822 1 406 . 1 1 37 37 ILE HB H 1 1.99 0.02 . 1 . . . . . . . . 6822 1 407 . 1 1 37 37 ILE HG12 H 1 1.38 0.02 . 2 . . . . . . . . 6822 1 408 . 1 1 37 37 ILE HG13 H 1 1.22 0.02 . 2 . . . . . . . . 6822 1 409 . 1 1 37 37 ILE HG21 H 1 0.61 0.02 . 1 . . . . . . . . 6822 1 410 . 1 1 37 37 ILE HG22 H 1 0.61 0.02 . 1 . . . . . . . . 6822 1 411 . 1 1 37 37 ILE HG23 H 1 0.61 0.02 . 1 . . . . . . . . 6822 1 412 . 1 1 37 37 ILE HD11 H 1 0.67 0.02 . 1 . . . . . . . . 6822 1 413 . 1 1 37 37 ILE HD12 H 1 0.67 0.02 . 1 . . . . . . . . 6822 1 414 . 1 1 37 37 ILE HD13 H 1 0.67 0.02 . 1 . . . . . . . . 6822 1 415 . 1 1 37 37 ILE C C 13 177.46 0.05 . 1 . . . . . . . . 6822 1 416 . 1 1 37 37 ILE CA C 13 62.70 0.05 . 1 . . . . . . . . 6822 1 417 . 1 1 37 37 ILE CB C 13 35.45 0.05 . 1 . . . . . . . . 6822 1 418 . 1 1 37 37 ILE CG1 C 13 28.36 0.05 . 1 . . . . . . . . 6822 1 419 . 1 1 37 37 ILE CG2 C 13 17.97 0.05 . 1 . . . . . . . . 6822 1 420 . 1 1 37 37 ILE CD1 C 13 10.77 0.05 . 1 . . . . . . . . 6822 1 421 . 1 1 37 37 ILE N N 15 118.20 0.05 . 1 . . . . . . . . 6822 1 422 . 1 1 38 38 GLY H H 1 7.47 0.02 . 1 . . . . . . . . 6822 1 423 . 1 1 38 38 GLY HA2 H 1 4.41 0.02 . 1 . . . . . . . . 6822 1 424 . 1 1 38 38 GLY HA3 H 1 4.00 0.02 . 1 . . . . . . . . 6822 1 425 . 1 1 38 38 GLY C C 13 176.20 0.05 . 1 . . . . . . . . 6822 1 426 . 1 1 38 38 GLY CA C 13 46.94 0.05 . 1 . . . . . . . . 6822 1 427 . 1 1 38 38 GLY N N 15 108.16 0.05 . 1 . . . . . . . . 6822 1 428 . 1 1 39 39 ILE H H 1 7.38 0.02 . 1 . . . . . . . . 6822 1 429 . 1 1 39 39 ILE HA H 1 3.61 0.02 . 1 . . . . . . . . 6822 1 430 . 1 1 39 39 ILE HB H 1 1.92 0.02 . 1 . . . . . . . . 6822 1 431 . 1 1 39 39 ILE HG12 H 1 1.08 0.02 . 1 . . . . . . . . 6822 1 432 . 1 1 39 39 ILE HG13 H 1 1.60 0.02 . 1 . . . . . . . . 6822 1 433 . 1 1 39 39 ILE HG21 H 1 0.92 0.02 . 1 . . . . . . . . 6822 1 434 . 1 1 39 39 ILE HG22 H 1 0.92 0.02 . 1 . . . . . . . . 6822 1 435 . 1 1 39 39 ILE HG23 H 1 0.92 0.02 . 1 . . . . . . . . 6822 1 436 . 1 1 39 39 ILE HD11 H 1 0.77 0.02 . 1 . . . . . . . . 6822 1 437 . 1 1 39 39 ILE HD12 H 1 0.77 0.02 . 1 . . . . . . . . 6822 1 438 . 1 1 39 39 ILE HD13 H 1 0.77 0.02 . 1 . . . . . . . . 6822 1 439 . 1 1 39 39 ILE C C 13 179.07 0.05 . 1 . . . . . . . . 6822 1 440 . 1 1 39 39 ILE CA C 13 64.75 0.05 . 1 . . . . . . . . 6822 1 441 . 1 1 39 39 ILE CB C 13 37.74 0.05 . 1 . . . . . . . . 6822 1 442 . 1 1 39 39 ILE CG1 C 13 28.53 0.05 . 1 . . . . . . . . 6822 1 443 . 1 1 39 39 ILE CG2 C 13 16.64 0.05 . 1 . . . . . . . . 6822 1 444 . 1 1 39 39 ILE CD1 C 13 12.67 0.05 . 1 . . . . . . . . 6822 1 445 . 1 1 39 39 ILE N N 15 121.74 0.05 . 1 . . . . . . . . 6822 1 446 . 1 1 40 40 LEU H H 1 7.78 0.02 . 1 . . . . . . . . 6822 1 447 . 1 1 40 40 LEU HA H 1 4.09 0.02 . 1 . . . . . . . . 6822 1 448 . 1 1 40 40 LEU HB2 H 1 1.49 0.02 . 1 . . . . . . . . 6822 1 449 . 1 1 40 40 LEU HB3 H 1 1.94 0.02 . 1 . . . . . . . . 6822 1 450 . 1 1 40 40 LEU HG H 1 1.51 0.02 . 1 . . . . . . . . 6822 1 451 . 1 1 40 40 LEU HD11 H 1 0.85 0.02 . 1 . . . . . . . . 6822 1 452 . 1 1 40 40 LEU HD12 H 1 0.85 0.02 . 1 . . . . . . . . 6822 1 453 . 1 1 40 40 LEU HD13 H 1 0.85 0.02 . 1 . . . . . . . . 6822 1 454 . 1 1 40 40 LEU HD21 H 1 0.89 0.02 . 1 . . . . . . . . 6822 1 455 . 1 1 40 40 LEU HD22 H 1 0.89 0.02 . 1 . . . . . . . . 6822 1 456 . 1 1 40 40 LEU HD23 H 1 0.89 0.02 . 1 . . . . . . . . 6822 1 457 . 1 1 40 40 LEU C C 13 178.56 0.05 . 1 . . . . . . . . 6822 1 458 . 1 1 40 40 LEU CA C 13 57.62 0.05 . 1 . . . . . . . . 6822 1 459 . 1 1 40 40 LEU CB C 13 41.29 0.05 . 1 . . . . . . . . 6822 1 460 . 1 1 40 40 LEU CG C 13 27.33 0.05 . 1 . . . . . . . . 6822 1 461 . 1 1 40 40 LEU CD1 C 13 21.66 0.05 . 1 . . . . . . . . 6822 1 462 . 1 1 40 40 LEU CD2 C 13 27.89 0.05 . 1 . . . . . . . . 6822 1 463 . 1 1 40 40 LEU N N 15 121.15 0.05 . 1 . . . . . . . . 6822 1 464 . 1 1 41 41 ALA H H 1 9.01 0.02 . 1 . . . . . . . . 6822 1 465 . 1 1 41 41 ALA HA H 1 3.80 0.02 . 1 . . . . . . . . 6822 1 466 . 1 1 41 41 ALA HB1 H 1 1.56 0.02 . 1 . . . . . . . . 6822 1 467 . 1 1 41 41 ALA HB2 H 1 1.56 0.02 . 1 . . . . . . . . 6822 1 468 . 1 1 41 41 ALA HB3 H 1 1.56 0.02 . 1 . . . . . . . . 6822 1 469 . 1 1 41 41 ALA C C 13 179.70 0.05 . 1 . . . . . . . . 6822 1 470 . 1 1 41 41 ALA CA C 13 55.92 0.05 . 1 . . . . . . . . 6822 1 471 . 1 1 41 41 ALA CB C 13 19.76 0.05 . 1 . . . . . . . . 6822 1 472 . 1 1 41 41 ALA N N 15 123.31 0.05 . 1 . . . . . . . . 6822 1 473 . 1 1 42 42 LYS H H 1 8.28 0.02 . 1 . . . . . . . . 6822 1 474 . 1 1 42 42 LYS HA H 1 3.90 0.02 . 1 . . . . . . . . 6822 1 475 . 1 1 42 42 LYS HB2 H 1 2.09 0.02 . 1 . . . . . . . . 6822 1 476 . 1 1 42 42 LYS HB3 H 1 1.79 0.02 . 1 . . . . . . . . 6822 1 477 . 1 1 42 42 LYS HG2 H 1 1.94 0.02 . 2 . . . . . . . . 6822 1 478 . 1 1 42 42 LYS HG3 H 1 1.57 0.02 . 2 . . . . . . . . 6822 1 479 . 1 1 42 42 LYS HD2 H 1 1.76 0.02 . 1 . . . . . . . . 6822 1 480 . 1 1 42 42 LYS HD3 H 1 1.76 0.02 . 1 . . . . . . . . 6822 1 481 . 1 1 42 42 LYS HE2 H 1 3.03 0.02 . 2 . . . . . . . . 6822 1 482 . 1 1 42 42 LYS HE3 H 1 3.00 0.02 . 2 . . . . . . . . 6822 1 483 . 1 1 42 42 LYS C C 13 179.73 0.05 . 1 . . . . . . . . 6822 1 484 . 1 1 42 42 LYS CA C 13 60.43 0.05 . 1 . . . . . . . . 6822 1 485 . 1 1 42 42 LYS CB C 13 32.19 0.05 . 1 . . . . . . . . 6822 1 486 . 1 1 42 42 LYS CG C 13 26.44 0.05 . 1 . . . . . . . . 6822 1 487 . 1 1 42 42 LYS CD C 13 29.79 0.05 . 1 . . . . . . . . 6822 1 488 . 1 1 42 42 LYS CE C 13 42.02 0.05 . 1 . . . . . . . . 6822 1 489 . 1 1 42 42 LYS N N 15 116.56 0.05 . 1 . . . . . . . . 6822 1 490 . 1 1 43 43 SER H H 1 8.01 0.02 . 1 . . . . . . . . 6822 1 491 . 1 1 43 43 SER HA H 1 4.31 0.02 . 1 . . . . . . . . 6822 1 492 . 1 1 43 43 SER HB2 H 1 3.95 0.02 . 1 . . . . . . . . 6822 1 493 . 1 1 43 43 SER HB3 H 1 4.05 0.02 . 1 . . . . . . . . 6822 1 494 . 1 1 43 43 SER HG H 1 5.13 0.02 . 1 . . . . . . . . 6822 1 495 . 1 1 43 43 SER C C 13 177.43 0.05 . 1 . . . . . . . . 6822 1 496 . 1 1 43 43 SER CA C 13 62.54 0.05 . 1 . . . . . . . . 6822 1 497 . 1 1 43 43 SER CB C 13 62.69 0.05 . 1 . . . . . . . . 6822 1 498 . 1 1 43 43 SER N N 15 119.03 0.05 . 1 . . . . . . . . 6822 1 499 . 1 1 44 44 ILE H H 1 8.19 0.02 . 1 . . . . . . . . 6822 1 500 . 1 1 44 44 ILE HA H 1 3.60 0.02 . 1 . . . . . . . . 6822 1 501 . 1 1 44 44 ILE HB H 1 1.98 0.02 . 1 . . . . . . . . 6822 1 502 . 1 1 44 44 ILE HG12 H 1 1.67 0.02 . 2 . . . . . . . . 6822 1 503 . 1 1 44 44 ILE HG13 H 1 0.95 0.02 . 2 . . . . . . . . 6822 1 504 . 1 1 44 44 ILE HG21 H 1 0.76 0.02 . 1 . . . . . . . . 6822 1 505 . 1 1 44 44 ILE HG22 H 1 0.76 0.02 . 1 . . . . . . . . 6822 1 506 . 1 1 44 44 ILE HG23 H 1 0.76 0.02 . 1 . . . . . . . . 6822 1 507 . 1 1 44 44 ILE HD11 H 1 0.69 0.02 . 1 . . . . . . . . 6822 1 508 . 1 1 44 44 ILE HD12 H 1 0.69 0.02 . 1 . . . . . . . . 6822 1 509 . 1 1 44 44 ILE HD13 H 1 0.69 0.02 . 1 . . . . . . . . 6822 1 510 . 1 1 44 44 ILE CA C 13 64.93 0.05 . 1 . . . . . . . . 6822 1 511 . 1 1 44 44 ILE CB C 13 36.42 0.05 . 1 . . . . . . . . 6822 1 512 . 1 1 44 44 ILE CG1 C 13 29.24 0.05 . 1 . . . . . . . . 6822 1 513 . 1 1 44 44 ILE CG2 C 13 16.59 0.05 . 1 . . . . . . . . 6822 1 514 . 1 1 44 44 ILE CD1 C 13 12.94 0.05 . 1 . . . . . . . . 6822 1 515 . 1 1 44 44 ILE N N 15 123.90 0.05 . 1 . . . . . . . . 6822 1 516 . 1 1 45 45 GLU H H 1 8.33 0.02 . 1 . . . . . . . . 6822 1 517 . 1 1 45 45 GLU HA H 1 4.60 0.02 . 1 . . . . . . . . 6822 1 518 . 1 1 45 45 GLU HB2 H 1 1.89 0.02 . 1 . . . . . . . . 6822 1 519 . 1 1 45 45 GLU HB3 H 1 1.89 0.02 . 1 . . . . . . . . 6822 1 520 . 1 1 45 45 GLU HG2 H 1 2.02 0.02 . 1 . . . . . . . . 6822 1 521 . 1 1 45 45 GLU HG3 H 1 2.55 0.02 . 1 . . . . . . . . 6822 1 522 . 1 1 45 45 GLU C C 13 178.19 0.05 . 1 . . . . . . . . 6822 1 523 . 1 1 45 45 GLU CA C 13 58.43 0.05 . 1 . . . . . . . . 6822 1 524 . 1 1 45 45 GLU CB C 13 27.70 0.05 . 1 . . . . . . . . 6822 1 525 . 1 1 45 45 GLU CG C 13 33.71 0.05 . 1 . . . . . . . . 6822 1 526 . 1 1 45 45 GLU N N 15 122.80 0.05 . 1 . . . . . . . . 6822 1 527 . 1 1 46 46 ARG H H 1 7.91 0.02 . 1 . . . . . . . . 6822 1 528 . 1 1 46 46 ARG HA H 1 3.90 0.02 . 1 . . . . . . . . 6822 1 529 . 1 1 46 46 ARG HB2 H 1 2.06 0.02 . 1 . . . . . . . . 6822 1 530 . 1 1 46 46 ARG HB3 H 1 1.76 0.02 . 1 . . . . . . . . 6822 1 531 . 1 1 46 46 ARG HG2 H 1 1.90 0.02 . 2 . . . . . . . . 6822 1 532 . 1 1 46 46 ARG HG3 H 1 1.44 0.02 . 2 . . . . . . . . 6822 1 533 . 1 1 46 46 ARG HD2 H 1 3.17 0.02 . 1 . . . . . . . . 6822 1 534 . 1 1 46 46 ARG HD3 H 1 3.17 0.02 . 1 . . . . . . . . 6822 1 535 . 1 1 46 46 ARG C C 13 179.95 0.05 . 1 . . . . . . . . 6822 1 536 . 1 1 46 46 ARG CA C 13 60.27 0.05 . 1 . . . . . . . . 6822 1 537 . 1 1 46 46 ARG CB C 13 29.62 0.05 . 1 . . . . . . . . 6822 1 538 . 1 1 46 46 ARG CG C 13 28.69 0.05 . 1 . . . . . . . . 6822 1 539 . 1 1 46 46 ARG CD C 13 43.55 0.05 . 1 . . . . . . . . 6822 1 540 . 1 1 46 46 ARG N N 15 119.26 0.05 . 1 . . . . . . . . 6822 1 541 . 1 1 47 47 LEU H H 1 7.82 0.02 . 1 . . . . . . . . 6822 1 542 . 1 1 47 47 LEU HA H 1 4.00 0.02 . 1 . . . . . . . . 6822 1 543 . 1 1 47 47 LEU HB2 H 1 2.14 0.02 . 1 . . . . . . . . 6822 1 544 . 1 1 47 47 LEU HB3 H 1 1.45 0.02 . 1 . . . . . . . . 6822 1 545 . 1 1 47 47 LEU HG H 1 1.75 0.02 . 1 . . . . . . . . 6822 1 546 . 1 1 47 47 LEU HD11 H 1 0.81 0.02 . 1 . . . . . . . . 6822 1 547 . 1 1 47 47 LEU HD12 H 1 0.81 0.02 . 1 . . . . . . . . 6822 1 548 . 1 1 47 47 LEU HD13 H 1 0.81 0.02 . 1 . . . . . . . . 6822 1 549 . 1 1 47 47 LEU HD21 H 1 0.89 0.02 . 1 . . . . . . . . 6822 1 550 . 1 1 47 47 LEU HD22 H 1 0.89 0.02 . 1 . . . . . . . . 6822 1 551 . 1 1 47 47 LEU HD23 H 1 0.89 0.02 . 1 . . . . . . . . 6822 1 552 . 1 1 47 47 LEU C C 13 178.04 0.05 . 1 . . . . . . . . 6822 1 553 . 1 1 47 47 LEU CA C 13 58.36 0.05 . 1 . . . . . . . . 6822 1 554 . 1 1 47 47 LEU CB C 13 41.83 0.05 . 1 . . . . . . . . 6822 1 555 . 1 1 47 47 LEU CG C 13 26.96 0.05 . 1 . . . . . . . . 6822 1 556 . 1 1 47 47 LEU CD1 C 13 24.24 0.05 . 1 . . . . . . . . 6822 1 557 . 1 1 47 47 LEU CD2 C 13 25.91 0.05 . 1 . . . . . . . . 6822 1 558 . 1 1 47 47 LEU N N 15 121.29 0.05 . 1 . . . . . . . . 6822 1 559 . 1 1 48 48 ARG H H 1 8.67 0.02 . 1 . . . . . . . . 6822 1 560 . 1 1 48 48 ARG HA H 1 3.65 0.02 . 1 . . . . . . . . 6822 1 561 . 1 1 48 48 ARG HB2 H 1 1.63 0.02 . 1 . . . . . . . . 6822 1 562 . 1 1 48 48 ARG HB3 H 1 2.34 0.02 . 1 . . . . . . . . 6822 1 563 . 1 1 48 48 ARG HG2 H 1 1.46 0.02 . 2 . . . . . . . . 6822 1 564 . 1 1 48 48 ARG HG3 H 1 1.35 0.02 . 2 . . . . . . . . 6822 1 565 . 1 1 48 48 ARG HD2 H 1 3.47 0.02 . 1 . . . . . . . . 6822 1 566 . 1 1 48 48 ARG HD3 H 1 2.71 0.02 . 1 . . . . . . . . 6822 1 567 . 1 1 48 48 ARG HE H 1 8.74 0.02 . 1 . . . . . . . . 6822 1 568 . 1 1 48 48 ARG C C 13 178.12 0.05 . 1 . . . . . . . . 6822 1 569 . 1 1 48 48 ARG CA C 13 60.36 0.05 . 1 . . . . . . . . 6822 1 570 . 1 1 48 48 ARG CB C 13 30.53 0.05 . 1 . . . . . . . . 6822 1 571 . 1 1 48 48 ARG CG C 13 27.31 0.05 . 1 . . . . . . . . 6822 1 572 . 1 1 48 48 ARG CD C 13 42.97 0.05 . 1 . . . . . . . . 6822 1 573 . 1 1 48 48 ARG N N 15 121.3 0.05 . 1 . . . . . . . . 6822 1 574 . 1 1 48 48 ARG NE N 15 83.96 0.05 . 1 . . . . . . . . 6822 1 575 . 1 1 49 49 ARG H H 1 8.35 0.02 . 1 . . . . . . . . 6822 1 576 . 1 1 49 49 ARG HA H 1 3.80 0.02 . 1 . . . . . . . . 6822 1 577 . 1 1 49 49 ARG HB2 H 1 1.88 0.02 . 1 . . . . . . . . 6822 1 578 . 1 1 49 49 ARG HB3 H 1 1.88 0.02 . 1 . . . . . . . . 6822 1 579 . 1 1 49 49 ARG HG2 H 1 1.89 0.02 . 2 . . . . . . . . 6822 1 580 . 1 1 49 49 ARG HG3 H 1 1.50 0.02 . 2 . . . . . . . . 6822 1 581 . 1 1 49 49 ARG HD2 H 1 3.13 0.02 . 2 . . . . . . . . 6822 1 582 . 1 1 49 49 ARG HD3 H 1 3.03 0.02 . 2 . . . . . . . . 6822 1 583 . 1 1 49 49 ARG C C 13 179.06 0.05 . 1 . . . . . . . . 6822 1 584 . 1 1 49 49 ARG CA C 13 59.71 0.05 . 1 . . . . . . . . 6822 1 585 . 1 1 49 49 ARG CB C 13 29.54 0.05 . 1 . . . . . . . . 6822 1 586 . 1 1 49 49 ARG CG C 13 28.09 0.05 . 1 . . . . . . . . 6822 1 587 . 1 1 49 49 ARG CD C 13 43.42 0.05 . 1 . . . . . . . . 6822 1 588 . 1 1 49 49 ARG N N 15 116.39 0.05 . 1 . . . . . . . . 6822 1 589 . 1 1 50 50 SER H H 1 8.15 0.02 . 1 . . . . . . . . 6822 1 590 . 1 1 50 50 SER HA H 1 4.21 0.02 . 1 . . . . . . . . 6822 1 591 . 1 1 50 50 SER HB2 H 1 3.96 0.02 . 1 . . . . . . . . 6822 1 592 . 1 1 50 50 SER HB3 H 1 3.96 0.02 . 1 . . . . . . . . 6822 1 593 . 1 1 50 50 SER HG H 1 5.12 0.02 . 1 . . . . . . . . 6822 1 594 . 1 1 50 50 SER C C 13 176.05 0.05 . 1 . . . . . . . . 6822 1 595 . 1 1 50 50 SER CA C 13 62.16 0.05 . 1 . . . . . . . . 6822 1 596 . 1 1 50 50 SER CB C 13 62.55 0.05 . 1 . . . . . . . . 6822 1 597 . 1 1 50 50 SER N N 15 116.08 0.05 . 1 . . . . . . . . 6822 1 598 . 1 1 51 51 LEU H H 1 8.22 0.02 . 1 . . . . . . . . 6822 1 599 . 1 1 51 51 LEU HA H 1 3.93 0.02 . 1 . . . . . . . . 6822 1 600 . 1 1 51 51 LEU HB2 H 1 1.51 0.02 . 1 . . . . . . . . 6822 1 601 . 1 1 51 51 LEU HB3 H 1 1.65 0.02 . 1 . . . . . . . . 6822 1 602 . 1 1 51 51 LEU HG H 1 1.50 0.02 . 1 . . . . . . . . 6822 1 603 . 1 1 51 51 LEU HD11 H 1 0.70 0.02 . 1 . . . . . . . . 6822 1 604 . 1 1 51 51 LEU HD12 H 1 0.70 0.02 . 1 . . . . . . . . 6822 1 605 . 1 1 51 51 LEU HD13 H 1 0.70 0.02 . 1 . . . . . . . . 6822 1 606 . 1 1 51 51 LEU HD21 H 1 0.71 0.02 . 1 . . . . . . . . 6822 1 607 . 1 1 51 51 LEU HD22 H 1 0.71 0.02 . 1 . . . . . . . . 6822 1 608 . 1 1 51 51 LEU HD23 H 1 0.71 0.02 . 1 . . . . . . . . 6822 1 609 . 1 1 51 51 LEU C C 13 177.38 0.05 . 1 . . . . . . . . 6822 1 610 . 1 1 51 51 LEU CA C 13 57.68 0.05 . 1 . . . . . . . . 6822 1 611 . 1 1 51 51 LEU CB C 13 41.66 0.05 . 1 . . . . . . . . 6822 1 612 . 1 1 51 51 LEU CG C 13 27.33 0.05 . 1 . . . . . . . . 6822 1 613 . 1 1 51 51 LEU CD1 C 13 25.54 0.05 . 1 . . . . . . . . 6822 1 614 . 1 1 51 51 LEU CD2 C 13 24.41 0.05 . 1 . . . . . . . . 6822 1 615 . 1 1 51 51 LEU N N 15 124.76 0.05 . 1 . . . . . . . . 6822 1 616 . 1 1 52 52 LYS H H 1 8.21 0.02 . 1 . . . . . . . . 6822 1 617 . 1 1 52 52 LYS HA H 1 3.86 0.02 . 1 . . . . . . . . 6822 1 618 . 1 1 52 52 LYS HB2 H 1 1.90 0.02 . 1 . . . . . . . . 6822 1 619 . 1 1 52 52 LYS HB3 H 1 1.87 0.02 . 1 . . . . . . . . 6822 1 620 . 1 1 52 52 LYS HG2 H 1 1.46 0.02 . 1 . . . . . . . . 6822 1 621 . 1 1 52 52 LYS HG3 H 1 1.35 0.02 . 1 . . . . . . . . 6822 1 622 . 1 1 52 52 LYS HD2 H 1 1.60 0.02 . 1 . . . . . . . . 6822 1 623 . 1 1 52 52 LYS HD3 H 1 1.49 0.02 . 1 . . . . . . . . 6822 1 624 . 1 1 52 52 LYS HE2 H 1 2.90 0.02 . 1 . . . . . . . . 6822 1 625 . 1 1 52 52 LYS HE3 H 1 2.90 0.02 . 1 . . . . . . . . 6822 1 626 . 1 1 52 52 LYS C C 13 179.05 0.05 . 1 . . . . . . . . 6822 1 627 . 1 1 52 52 LYS CA C 13 59.70 0.05 . 1 . . . . . . . . 6822 1 628 . 1 1 52 52 LYS CB C 13 32.06 0.05 . 1 . . . . . . . . 6822 1 629 . 1 1 52 52 LYS CG C 13 25.13 0.05 . 1 . . . . . . . . 6822 1 630 . 1 1 52 52 LYS CD C 13 29.10 0.05 . 1 . . . . . . . . 6822 1 631 . 1 1 52 52 LYS CE C 13 41.43 0.05 . 1 . . . . . . . . 6822 1 632 . 1 1 52 52 LYS N N 15 118.52 0.05 . 1 . . . . . . . . 6822 1 633 . 1 1 53 53 VAL H H 1 7.78 0.02 . 1 . . . . . . . . 6822 1 634 . 1 1 53 53 VAL HA H 1 3.78 0.02 . 1 . . . . . . . . 6822 1 635 . 1 1 53 53 VAL HB H 1 2.08 0.02 . 1 . . . . . . . . 6822 1 636 . 1 1 53 53 VAL HG11 H 1 0.93 0.02 . 1 . . . . . . . . 6822 1 637 . 1 1 53 53 VAL HG12 H 1 0.93 0.02 . 1 . . . . . . . . 6822 1 638 . 1 1 53 53 VAL HG13 H 1 0.93 0.02 . 1 . . . . . . . . 6822 1 639 . 1 1 53 53 VAL HG21 H 1 1.05 0.02 . 1 . . . . . . . . 6822 1 640 . 1 1 53 53 VAL HG22 H 1 1.05 0.02 . 1 . . . . . . . . 6822 1 641 . 1 1 53 53 VAL HG23 H 1 1.05 0.02 . 1 . . . . . . . . 6822 1 642 . 1 1 53 53 VAL C C 13 178.20 0.05 . 1 . . . . . . . . 6822 1 643 . 1 1 53 53 VAL CA C 13 65.13 0.05 . 1 . . . . . . . . 6822 1 644 . 1 1 53 53 VAL CB C 13 31.83 0.05 . 1 . . . . . . . . 6822 1 645 . 1 1 53 53 VAL CG1 C 13 21.15 0.05 . 1 . . . . . . . . 6822 1 646 . 1 1 53 53 VAL CG2 C 13 22.57 0.05 . 1 . . . . . . . . 6822 1 647 . 1 1 53 53 VAL N N 15 116.91 0.05 . 1 . . . . . . . . 6822 1 648 . 1 1 54 54 ALA H H 1 7.64 0.02 . 1 . . . . . . . . 6822 1 649 . 1 1 54 54 ALA HA H 1 4.18 0.02 . 1 . . . . . . . . 6822 1 650 . 1 1 54 54 ALA HB1 H 1 1.41 0.02 . 1 . . . . . . . . 6822 1 651 . 1 1 54 54 ALA HB2 H 1 1.41 0.02 . 1 . . . . . . . . 6822 1 652 . 1 1 54 54 ALA HB3 H 1 1.41 0.02 . 1 . . . . . . . . 6822 1 653 . 1 1 54 54 ALA C C 13 178.44 0.05 . 1 . . . . . . . . 6822 1 654 . 1 1 54 54 ALA CA C 13 53.91 0.05 . 1 . . . . . . . . 6822 1 655 . 1 1 54 54 ALA CB C 13 19.09 0.05 . 1 . . . . . . . . 6822 1 656 . 1 1 54 54 ALA N N 15 121.39 0.05 . 1 . . . . . . . . 6822 1 657 . 1 1 55 55 MET H H 1 7.64 0.02 . 1 . . . . . . . . 6822 1 658 . 1 1 55 55 MET HA H 1 4.49 0.02 . 1 . . . . . . . . 6822 1 659 . 1 1 55 55 MET HB2 H 1 1.92 0.02 . 1 . . . . . . . . 6822 1 660 . 1 1 55 55 MET HB3 H 1 2.24 0.02 . 1 . . . . . . . . 6822 1 661 . 1 1 55 55 MET HG2 H 1 2.61 0.02 . 2 . . . . . . . . 6822 1 662 . 1 1 55 55 MET HG3 H 1 2.56 0.02 . 2 . . . . . . . . 6822 1 663 . 1 1 55 55 MET HE1 H 1 2.06 0.02 . 1 . . . . . . . . 6822 1 664 . 1 1 55 55 MET HE2 H 1 2.06 0.02 . 1 . . . . . . . . 6822 1 665 . 1 1 55 55 MET HE3 H 1 2.06 0.02 . 1 . . . . . . . . 6822 1 666 . 1 1 55 55 MET C C 13 175.99 0.05 . 1 . . . . . . . . 6822 1 667 . 1 1 55 55 MET CA C 13 55.59 0.05 . 1 . . . . . . . . 6822 1 668 . 1 1 55 55 MET CB C 13 32.99 0.05 . 1 . . . . . . . . 6822 1 669 . 1 1 55 55 MET CG C 13 32.57 0.05 . 1 . . . . . . . . 6822 1 670 . 1 1 55 55 MET CE C 13 16.57 0.05 . 1 . . . . . . . . 6822 1 671 . 1 1 55 55 MET N N 15 114.52 0.05 . 1 . . . . . . . . 6822 1 672 . 1 1 56 56 GLU H H 1 7.47 0.02 . 1 . . . . . . . . 6822 1 673 . 1 1 56 56 GLU HA H 1 4.00 0.02 . 1 . . . . . . . . 6822 1 674 . 1 1 56 56 GLU HB2 H 1 1.99 0.02 . 1 . . . . . . . . 6822 1 675 . 1 1 56 56 GLU HB3 H 1 1.99 0.02 . 1 . . . . . . . . 6822 1 676 . 1 1 56 56 GLU HG2 H 1 2.39 0.02 . 2 . . . . . . . . 6822 1 677 . 1 1 56 56 GLU HG3 H 1 2.24 0.02 . 2 . . . . . . . . 6822 1 678 . 1 1 56 56 GLU CA C 13 58.63 0.05 . 1 . . . . . . . . 6822 1 679 . 1 1 56 56 GLU CB C 13 30.60 0.05 . 1 . . . . . . . . 6822 1 680 . 1 1 56 56 GLU CG C 13 36.77 0.05 . 1 . . . . . . . . 6822 1 681 . 1 1 56 56 GLU N N 15 126.17 0.05 . 1 . . . . . . . . 6822 1 stop_ save_