data_5311 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5311 _Entry.Title ; Letter to the Editor: 1H, 15N and 13C assignments of the Pseudomonas effector protein, AvrPto ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-03-06 _Entry.Accession_date 2002-03-06 _Entry.Last_release_date 2002-08-23 _Entry.Original_release_date 2002-08-23 _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 Jennifer Wulf . . . 5311 2 Pete Pascuzzi . E. . 5311 3 Gregory Martin . B. . 5311 4 Linda Nicholson . K. . 5311 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5311 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 629 5311 '13C chemical shifts' 389 5311 '15N chemical shifts' 101 5311 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 . . 2002-08-23 2002-03-06 original author . 5311 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5311 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Letter to the Editor: 1H, 15N and 13C assignments of the Pseudomonas effector protein, AvrPto ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 23 _Citation.Journal_issue 3 _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 247 _Citation.Page_last 248 _Citation.Year 2002 _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 Jennifer Wulf . . . 5311 1 2 Pete Pascuzzi . E. . 5311 1 3 Gregory Martin . B. . 5311 1 4 Linda Nicholson . K. . 5311 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID AvrPto 5311 1 'bacterial effector protein' 5311 1 'heteronuclear NMR assignments' 5311 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_AvrPto _Assembly.Sf_category assembly _Assembly.Sf_framecode system_AvrPto _Assembly.Entry_ID 5311 _Assembly.ID 1 _Assembly.Name AvrPto _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 5311 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 'AvrPto subunit 1' 1 $AvrPto . . . native . . 1 . . 5311 1 2 'AvrPto subunit 2' 1 $AvrPto . . . native . . 1 . . 5311 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID AvrPto system 5311 1 AvrPto abbreviation 5311 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'pathogen effector protein' 5311 1 'kinase regulator' 5311 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_AvrPto _Entity.Sf_category entity _Entity.Sf_framecode AvrPto _Entity.Entry_ID 5311 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name AvrPto _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 ; DNVTSSQLLSVRHQLAESAG LPRDQHEFVSSQAPQSLRNR YNNLYSHTQRTLDMADMQHR YMTGASGINPGMLPHENVDD MRSAITDWSDMREALQHAMG IHADI ; _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 105 _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 'Truncated version of full-length AvrPto.' _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 PDB 1R5E . "Solution Structure Of The Folded Core Of Pseudomonas Syringae Effector Protein, Avrpto" . . . . . 100.00 115 100.00 100.00 2.19e-70 . . . . 5311 1 2 no PDB 2QKW . "Structural Basis For Activation Of Plant Immunity By Bacterial Effector Protein Avrpto" . . . . . 100.00 164 100.00 100.00 1.16e-69 . . . . 5311 1 3 no GB AAA25728 . "avirulence protein [Pseudomonas syringae]" . . . . . 100.00 164 100.00 100.00 1.16e-69 . . . . 5311 1 4 no GB AAO57459 . "type III effector protein AvrPto1 [Pseudomonas syringae pv. tomato str. DC3000]" . . . . . 100.00 164 97.14 100.00 5.67e-68 . . . . 5311 1 5 no GB ABS87317 . "AvrPto1-Cya fusion protein [Cloning vector pCPP5312]" . . . . . 100.00 585 97.14 100.00 1.24e-64 . . . . 5311 1 6 no GB ABS87322 . "AvrPto1-Cya fusion protein [Cloning vector pCPP5702]" . . . . . 100.00 585 97.14 100.00 1.24e-64 . . . . 5311 1 7 no GB AHN52240 . "type III effector AvrPto, partial [Pseudomonas syringae pv. tomato]" . . . . . 100.00 152 100.00 100.00 3.42e-70 . . . . 5311 1 8 no PRF 1916396A . "avrPro gene" . . . . . 100.00 164 100.00 100.00 1.16e-69 . . . . 5311 1 9 no REF NP_793764 . "type III effector protein AvrPto1 [Pseudomonas syringae pv. tomato str. DC3000]" . . . . . 100.00 164 97.14 100.00 5.67e-68 . . . . 5311 1 10 no REF WP_011104823 . "type III effector [Pseudomonas syringae group genomosp. 3]" . . . . . 100.00 164 97.14 100.00 5.67e-68 . . . . 5311 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID AvrPto common 5311 1 AvrPto abbreviation 5311 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 29 ASP . 5311 1 2 30 ASN . 5311 1 3 31 VAL . 5311 1 4 32 THR . 5311 1 5 33 SER . 5311 1 6 34 SER . 5311 1 7 35 GLN . 5311 1 8 36 LEU . 5311 1 9 37 LEU . 5311 1 10 38 SER . 5311 1 11 39 VAL . 5311 1 12 40 ARG . 5311 1 13 41 HIS . 5311 1 14 42 GLN . 5311 1 15 43 LEU . 5311 1 16 44 ALA . 5311 1 17 45 GLU . 5311 1 18 46 SER . 5311 1 19 47 ALA . 5311 1 20 48 GLY . 5311 1 21 49 LEU . 5311 1 22 50 PRO . 5311 1 23 51 ARG . 5311 1 24 52 ASP . 5311 1 25 53 GLN . 5311 1 26 54 HIS . 5311 1 27 55 GLU . 5311 1 28 56 PHE . 5311 1 29 57 VAL . 5311 1 30 58 SER . 5311 1 31 59 SER . 5311 1 32 60 GLN . 5311 1 33 61 ALA . 5311 1 34 62 PRO . 5311 1 35 63 GLN . 5311 1 36 64 SER . 5311 1 37 65 LEU . 5311 1 38 66 ARG . 5311 1 39 67 ASN . 5311 1 40 68 ARG . 5311 1 41 69 TYR . 5311 1 42 70 ASN . 5311 1 43 71 ASN . 5311 1 44 72 LEU . 5311 1 45 73 TYR . 5311 1 46 74 SER . 5311 1 47 75 HIS . 5311 1 48 76 THR . 5311 1 49 77 GLN . 5311 1 50 78 ARG . 5311 1 51 79 THR . 5311 1 52 80 LEU . 5311 1 53 81 ASP . 5311 1 54 82 MET . 5311 1 55 83 ALA . 5311 1 56 84 ASP . 5311 1 57 85 MET . 5311 1 58 86 GLN . 5311 1 59 87 HIS . 5311 1 60 88 ARG . 5311 1 61 89 TYR . 5311 1 62 90 MET . 5311 1 63 91 THR . 5311 1 64 92 GLY . 5311 1 65 93 ALA . 5311 1 66 94 SER . 5311 1 67 95 GLY . 5311 1 68 96 ILE . 5311 1 69 97 ASN . 5311 1 70 98 PRO . 5311 1 71 99 GLY . 5311 1 72 100 MET . 5311 1 73 101 LEU . 5311 1 74 102 PRO . 5311 1 75 103 HIS . 5311 1 76 104 GLU . 5311 1 77 105 ASN . 5311 1 78 106 VAL . 5311 1 79 107 ASP . 5311 1 80 108 ASP . 5311 1 81 109 MET . 5311 1 82 110 ARG . 5311 1 83 111 SER . 5311 1 84 112 ALA . 5311 1 85 113 ILE . 5311 1 86 114 THR . 5311 1 87 115 ASP . 5311 1 88 116 TRP . 5311 1 89 117 SER . 5311 1 90 118 ASP . 5311 1 91 119 MET . 5311 1 92 120 ARG . 5311 1 93 121 GLU . 5311 1 94 122 ALA . 5311 1 95 123 LEU . 5311 1 96 124 GLN . 5311 1 97 125 HIS . 5311 1 98 126 ALA . 5311 1 99 127 MET . 5311 1 100 128 GLY . 5311 1 101 129 ILE . 5311 1 102 130 HIS . 5311 1 103 131 ALA . 5311 1 104 132 ASP . 5311 1 105 133 ILE . 5311 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 . ASP 1 1 5311 1 . ASN 2 2 5311 1 . VAL 3 3 5311 1 . THR 4 4 5311 1 . SER 5 5 5311 1 . SER 6 6 5311 1 . GLN 7 7 5311 1 . LEU 8 8 5311 1 . LEU 9 9 5311 1 . SER 10 10 5311 1 . VAL 11 11 5311 1 . ARG 12 12 5311 1 . HIS 13 13 5311 1 . GLN 14 14 5311 1 . LEU 15 15 5311 1 . ALA 16 16 5311 1 . GLU 17 17 5311 1 . SER 18 18 5311 1 . ALA 19 19 5311 1 . GLY 20 20 5311 1 . LEU 21 21 5311 1 . PRO 22 22 5311 1 . ARG 23 23 5311 1 . ASP 24 24 5311 1 . GLN 25 25 5311 1 . HIS 26 26 5311 1 . GLU 27 27 5311 1 . PHE 28 28 5311 1 . VAL 29 29 5311 1 . SER 30 30 5311 1 . SER 31 31 5311 1 . GLN 32 32 5311 1 . ALA 33 33 5311 1 . PRO 34 34 5311 1 . GLN 35 35 5311 1 . SER 36 36 5311 1 . LEU 37 37 5311 1 . ARG 38 38 5311 1 . ASN 39 39 5311 1 . ARG 40 40 5311 1 . TYR 41 41 5311 1 . ASN 42 42 5311 1 . ASN 43 43 5311 1 . LEU 44 44 5311 1 . TYR 45 45 5311 1 . SER 46 46 5311 1 . HIS 47 47 5311 1 . THR 48 48 5311 1 . GLN 49 49 5311 1 . ARG 50 50 5311 1 . THR 51 51 5311 1 . LEU 52 52 5311 1 . ASP 53 53 5311 1 . MET 54 54 5311 1 . ALA 55 55 5311 1 . ASP 56 56 5311 1 . MET 57 57 5311 1 . GLN 58 58 5311 1 . HIS 59 59 5311 1 . ARG 60 60 5311 1 . TYR 61 61 5311 1 . MET 62 62 5311 1 . THR 63 63 5311 1 . GLY 64 64 5311 1 . ALA 65 65 5311 1 . SER 66 66 5311 1 . GLY 67 67 5311 1 . ILE 68 68 5311 1 . ASN 69 69 5311 1 . PRO 70 70 5311 1 . GLY 71 71 5311 1 . MET 72 72 5311 1 . LEU 73 73 5311 1 . PRO 74 74 5311 1 . HIS 75 75 5311 1 . GLU 76 76 5311 1 . ASN 77 77 5311 1 . VAL 78 78 5311 1 . ASP 79 79 5311 1 . ASP 80 80 5311 1 . MET 81 81 5311 1 . ARG 82 82 5311 1 . SER 83 83 5311 1 . ALA 84 84 5311 1 . ILE 85 85 5311 1 . THR 86 86 5311 1 . ASP 87 87 5311 1 . TRP 88 88 5311 1 . SER 89 89 5311 1 . ASP 90 90 5311 1 . MET 91 91 5311 1 . ARG 92 92 5311 1 . GLU 93 93 5311 1 . ALA 94 94 5311 1 . LEU 95 95 5311 1 . GLN 96 96 5311 1 . HIS 97 97 5311 1 . ALA 98 98 5311 1 . MET 99 99 5311 1 . GLY 100 100 5311 1 . ILE 101 101 5311 1 . HIS 102 102 5311 1 . ALA 103 103 5311 1 . ASP 104 104 5311 1 . ILE 105 105 5311 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 5311 _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 $AvrPto . 317 . . 'Pseudomonas syringae' 'Pseudomonas syringae' . . Eubacteria . Pseudomonas syringae . . . . . . . . . . . . . . . . . . . . . 5311 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 5311 _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 $AvrPto . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5311 _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 AvrPto [U-15N] . . 1 $AvrPto . . 1.0 0.5 1.5 mM . . . . 5311 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 5311 _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 AvrPto '[U-13C; U-15N]' . . 1 $AvrPto . . 1.0 0.5 1.5 mM . . . . 5311 2 stop_ save_ ####################### # Sample conditions # ####################### save_condition_all _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_all _Sample_condition_list.Entry_ID 5311 _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 pH 6.0 0.1 na 5311 1 temperature 298 0.1 K 5311 1 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 5311 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model Inova _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5311 _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 Varian Inova . 600 . . . 5311 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 5311 _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 '1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 2 '2D homonuclear NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 3 '2D homonuclear TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 4 '1H-15N NOESY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 5 '1H-15N TOCSY-HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 6 HNCA . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 7 HNCO . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 8 HC(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 9 C(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 10 CBCANH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 11 CBCA(CO)NH . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 12 '1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 13 '1H-13C NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 14 '1H-13C aromatic HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 1 15 '1H-13C HCCH-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5311 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 5311 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '1H-15N HSQC' _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 5311 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D homonuclear 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 5311 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D homonuclear TOCSY' _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 5311 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '1H-15N NOESY-HSQC' _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 5311 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '1H-15N TOCSY-HSQC' _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 5311 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HNCA _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_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5311 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name HNCO _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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5311 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name HC(CO)NH _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_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5311 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name C(CO)NH _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_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5311 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name CBCANH _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_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5311 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name CBCA(CO)NH _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_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5311 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '1H-13C HSQC' _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_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5311 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '1H-13C 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_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 5311 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '1H-13C aromatic HSQC' _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_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_16 _NMR_spec_expt.Entry_ID 5311 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name '1H-13C HCCH-TOCSY' _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 5311 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 external direct 1.00000000 external cylindrical parallel . . . . . . 5311 1 C 13 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.25144952 . . . . . . . . . 5311 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.10132905 . . . . . . . . . 5311 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_assignI _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assignI _Assigned_chem_shift_list.Entry_ID 5311 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_all _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 '1H-15N HSQC' 1 $sample_1 . 5311 1 2 '2D homonuclear NOESY' 1 $sample_1 . 5311 1 3 '2D homonuclear TOCSY' 1 $sample_1 . 5311 1 4 '1H-15N NOESY-HSQC' 1 $sample_1 . 5311 1 5 '1H-15N TOCSY-HSQC' 1 $sample_1 . 5311 1 6 HNCA 1 $sample_1 . 5311 1 7 HNCO 1 $sample_1 . 5311 1 8 HC(CO)NH 1 $sample_1 . 5311 1 9 C(CO)NH 1 $sample_1 . 5311 1 10 CBCANH 1 $sample_1 . 5311 1 11 CBCA(CO)NH 1 $sample_1 . 5311 1 12 '1H-13C HSQC' 1 $sample_1 . 5311 1 13 '1H-13C NOESY' 1 $sample_1 . 5311 1 14 '1H-13C aromatic HSQC' 1 $sample_1 . 5311 1 15 '1H-13C HCCH-TOCSY' 1 $sample_1 . 5311 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 1 1 ASP C C 13 175.40 0.1 . 1 . . . . . . . . 5311 1 2 . 1 1 1 1 ASP CA C 13 54.48 0.1 . 1 . . . . . . . . 5311 1 3 . 1 1 1 1 ASP CB C 13 41.90 0.1 . 1 . . . . . . . . 5311 1 4 . 1 1 1 1 ASP HA H 1 4.76 0.01 . 1 . . . . . . . . 5311 1 5 . 1 1 1 1 ASP HB2 H 1 2.81 0.01 . 1 . . . . . . . . 5311 1 6 . 1 1 1 1 ASP HB3 H 1 2.67 0.01 . 1 . . . . . . . . 5311 1 7 . 1 1 2 2 ASN N N 15 120.68 0.1 . 1 . . . . . . . . 5311 1 8 . 1 1 2 2 ASN C C 13 174.90 0.1 . 1 . . . . . . . . 5311 1 9 . 1 1 2 2 ASN CA C 13 53.45 0.1 . 1 . . . . . . . . 5311 1 10 . 1 1 2 2 ASN CB C 13 39.14 0.1 . 1 . . . . . . . . 5311 1 11 . 1 1 2 2 ASN HA H 1 4.78 0.01 . 1 . . . . . . . . 5311 1 12 . 1 1 2 2 ASN HB2 H 1 2.83 0.01 . 1 . . . . . . . . 5311 1 13 . 1 1 2 2 ASN HB3 H 1 2.78 0.01 . 1 . . . . . . . . 5311 1 14 . 1 1 2 2 ASN H H 1 8.59 0.01 . 1 . . . . . . . . 5311 1 15 . 1 1 3 3 VAL N N 15 122.58 0.1 . 1 . . . . . . . . 5311 1 16 . 1 1 3 3 VAL C C 13 176.00 0.1 . 1 . . . . . . . . 5311 1 17 . 1 1 3 3 VAL CA C 13 62.61 0.1 . 1 . . . . . . . . 5311 1 18 . 1 1 3 3 VAL CB C 13 33.27 0.1 . 1 . . . . . . . . 5311 1 19 . 1 1 3 3 VAL CG1 C 13 21.84 0.1 . 1 . . . . . . . . 5311 1 20 . 1 1 3 3 VAL CG2 C 13 21.91 0.1 . 1 . . . . . . . . 5311 1 21 . 1 1 3 3 VAL HA H 1 4.32 0.01 . 1 . . . . . . . . 5311 1 22 . 1 1 3 3 VAL HB H 1 2.04 0.01 . 1 . . . . . . . . 5311 1 23 . 1 1 3 3 VAL H H 1 8.16 0.01 . 1 . . . . . . . . 5311 1 24 . 1 1 3 3 VAL HG11 H 1 0.97 0.01 . 1 . . . . . . . . 5311 1 25 . 1 1 3 3 VAL HG12 H 1 0.97 0.01 . 1 . . . . . . . . 5311 1 26 . 1 1 3 3 VAL HG13 H 1 0.97 0.01 . 1 . . . . . . . . 5311 1 27 . 1 1 3 3 VAL HG21 H 1 0.92 0.01 . 1 . . . . . . . . 5311 1 28 . 1 1 3 3 VAL HG22 H 1 0.92 0.01 . 1 . . . . . . . . 5311 1 29 . 1 1 3 3 VAL HG23 H 1 0.92 0.01 . 1 . . . . . . . . 5311 1 30 . 1 1 4 4 THR N N 15 117.20 0.1 . 1 . . . . . . . . 5311 1 31 . 1 1 4 4 THR C C 13 176.10 0.1 . 1 . . . . . . . . 5311 1 32 . 1 1 4 4 THR CA C 13 60.25 0.1 . 1 . . . . . . . . 5311 1 33 . 1 1 4 4 THR CB C 13 71.66 0.1 . 1 . . . . . . . . 5311 1 34 . 1 1 4 4 THR CG2 C 13 21.72 0.1 . 1 . . . . . . . . 5311 1 35 . 1 1 4 4 THR HA H 1 4.67 0.01 . 1 . . . . . . . . 5311 1 36 . 1 1 4 4 THR HB H 1 4.76 0.01 . 1 . . . . . . . . 5311 1 37 . 1 1 4 4 THR H H 1 8.04 0.01 . 1 . . . . . . . . 5311 1 38 . 1 1 4 4 THR HG21 H 1 1.32 0.01 . 1 . . . . . . . . 5311 1 39 . 1 1 4 4 THR HG22 H 1 1.32 0.01 . 1 . . . . . . . . 5311 1 40 . 1 1 4 4 THR HG23 H 1 1.32 0.01 . 1 . . . . . . . . 5311 1 41 . 1 1 5 5 SER N N 15 118.87 0.1 . 1 . . . . . . . . 5311 1 42 . 1 1 5 5 SER C C 13 176.70 0.1 . 1 . . . . . . . . 5311 1 43 . 1 1 5 5 SER CA C 13 61.61 0.1 . 1 . . . . . . . . 5311 1 44 . 1 1 5 5 SER CB C 13 61.90 0.1 . 1 . . . . . . . . 5311 1 45 . 1 1 5 5 SER HA H 1 4.27 0.01 . 1 . . . . . . . . 5311 1 46 . 1 1 5 5 SER HB2 H 1 3.93 0.01 . 1 . . . . . . . . 5311 1 47 . 1 1 5 5 SER HB3 H 1 3.93 0.01 . 1 . . . . . . . . 5311 1 48 . 1 1 5 5 SER H H 1 9.33 0.01 . 1 . . . . . . . . 5311 1 49 . 1 1 6 6 SER N N 15 117.08 0.1 . 1 . . . . . . . . 5311 1 50 . 1 1 6 6 SER C C 13 176.40 0.1 . 1 . . . . . . . . 5311 1 51 . 1 1 6 6 SER CA C 13 61.44 0.1 . 1 . . . . . . . . 5311 1 52 . 1 1 6 6 SER CB C 13 62.42 0.1 . 1 . . . . . . . . 5311 1 53 . 1 1 6 6 SER HA H 1 4.33 0.01 . 1 . . . . . . . . 5311 1 54 . 1 1 6 6 SER HB2 H 1 3.95 0.01 . 1 . . . . . . . . 5311 1 55 . 1 1 6 6 SER HB3 H 1 3.95 0.01 . 1 . . . . . . . . 5311 1 56 . 1 1 6 6 SER H H 1 8.10 0.01 . 1 . . . . . . . . 5311 1 57 . 1 1 7 7 GLN N N 15 125.36 0.1 . 1 . . . . . . . . 5311 1 58 . 1 1 7 7 GLN C C 13 178.80 0.1 . 1 . . . . . . . . 5311 1 59 . 1 1 7 7 GLN CA C 13 58.90 0.1 . 1 . . . . . . . . 5311 1 60 . 1 1 7 7 GLN CB C 13 28.81 0.1 . 1 . . . . . . . . 5311 1 61 . 1 1 7 7 GLN CG C 13 34.00 0.1 . 1 . . . . . . . . 5311 1 62 . 1 1 7 7 GLN HA H 1 4.15 0.01 . 1 . . . . . . . . 5311 1 63 . 1 1 7 7 GLN HB2 H 1 2.08 0.01 . 1 . . . . . . . . 5311 1 64 . 1 1 7 7 GLN HB3 H 1 2.33 0.01 . 1 . . . . . . . . 5311 1 65 . 1 1 7 7 GLN HG2 H 1 2.47 0.01 . 1 . . . . . . . . 5311 1 66 . 1 1 7 7 GLN HG3 H 1 2.47 0.01 . 1 . . . . . . . . 5311 1 67 . 1 1 7 7 GLN H H 1 7.85 0.01 . 1 . . . . . . . . 5311 1 68 . 1 1 8 8 LEU N N 15 122.67 0.1 . 5 . . . . . . . . 5311 1 69 . 1 1 8 8 LEU C C 13 178.30 0.1 . 1 . . . . . . . . 5311 1 70 . 1 1 8 8 LEU CA C 13 59.39 0.1 . 1 . . . . . . . . 5311 1 71 . 1 1 8 8 LEU CB C 13 42.35 0.1 . 1 . . . . . . . . 5311 1 72 . 1 1 8 8 LEU CG C 13 26.99 0.1 . 1 . . . . . . . . 5311 1 73 . 1 1 8 8 LEU HA H 1 4.31 0.01 . 1 . . . . . . . . 5311 1 74 . 1 1 8 8 LEU HB2 H 1 1.66 0.01 . 1 . . . . . . . . 5311 1 75 . 1 1 8 8 LEU HB3 H 1 1.66 0.01 . 1 . . . . . . . . 5311 1 76 . 1 1 8 8 LEU HG H 1 2.07 0.01 . 1 . . . . . . . . 5311 1 77 . 1 1 8 8 LEU H H 1 8.09 0.01 . 5 . . . . . . . . 5311 1 78 . 1 1 8 8 LEU HD11 H 1 1.03 0.01 . 4 . . . . . . . . 5311 1 79 . 1 1 8 8 LEU HD12 H 1 1.03 0.01 . 4 . . . . . . . . 5311 1 80 . 1 1 8 8 LEU HD13 H 1 1.03 0.01 . 4 . . . . . . . . 5311 1 81 . 1 1 8 8 LEU HD21 H 1 1.01 0.01 . 4 . . . . . . . . 5311 1 82 . 1 1 8 8 LEU HD22 H 1 1.01 0.01 . 4 . . . . . . . . 5311 1 83 . 1 1 8 8 LEU HD23 H 1 1.01 0.01 . 4 . . . . . . . . 5311 1 84 . 1 1 9 9 LEU N N 15 118.93 0.1 . 1 . . . . . . . . 5311 1 85 . 1 1 9 9 LEU C C 13 178.70 0.1 . 1 . . . . . . . . 5311 1 86 . 1 1 9 9 LEU CA C 13 57.34 0.1 . 1 . . . . . . . . 5311 1 87 . 1 1 9 9 LEU CB C 13 41.81 0.1 . 1 . . . . . . . . 5311 1 88 . 1 1 9 9 LEU CD1 C 13 23.78 0.1 . 1 . . . . . . . . 5311 1 89 . 1 1 9 9 LEU CD2 C 13 23.07 0.1 . 1 . . . . . . . . 5311 1 90 . 1 1 9 9 LEU CG C 13 26.26 0.1 . 1 . . . . . . . . 5311 1 91 . 1 1 9 9 LEU HA H 1 3.84 0.01 . 1 . . . . . . . . 5311 1 92 . 1 1 9 9 LEU HB2 H 1 1.64 0.01 . 1 . . . . . . . . 5311 1 93 . 1 1 9 9 LEU HB3 H 1 1.48 0.01 . 1 . . . . . . . . 5311 1 94 . 1 1 9 9 LEU HG H 1 1.36 0.01 . 1 . . . . . . . . 5311 1 95 . 1 1 9 9 LEU H H 1 8.14 0.01 . 1 . . . . . . . . 5311 1 96 . 1 1 9 9 LEU HD11 H 1 0.59 0.01 . 1 . . . . . . . . 5311 1 97 . 1 1 9 9 LEU HD12 H 1 0.59 0.01 . 1 . . . . . . . . 5311 1 98 . 1 1 9 9 LEU HD13 H 1 0.59 0.01 . 1 . . . . . . . . 5311 1 99 . 1 1 9 9 LEU HD21 H 1 0.42 0.01 . 1 . . . . . . . . 5311 1 100 . 1 1 9 9 LEU HD22 H 1 0.42 0.01 . 1 . . . . . . . . 5311 1 101 . 1 1 9 9 LEU HD23 H 1 0.42 0.01 . 1 . . . . . . . . 5311 1 102 . 1 1 10 10 SER N N 15 115.40 0.1 . 1 . . . . . . . . 5311 1 103 . 1 1 10 10 SER C C 13 177.90 0.1 . 1 . . . . . . . . 5311 1 104 . 1 1 10 10 SER CA C 13 61.86 0.1 . 1 . . . . . . . . 5311 1 105 . 1 1 10 10 SER CB C 13 62.90 0.1 . 1 . . . . . . . . 5311 1 106 . 1 1 10 10 SER HA H 1 4.27 0.01 . 1 . . . . . . . . 5311 1 107 . 1 1 10 10 SER HB2 H 1 4.08 0.01 . 1 . . . . . . . . 5311 1 108 . 1 1 10 10 SER HB3 H 1 4.08 0.01 . 1 . . . . . . . . 5311 1 109 . 1 1 10 10 SER H H 1 8.02 0.01 . 1 . . . . . . . . 5311 1 110 . 1 1 11 11 VAL N N 15 123.52 0.1 . 1 . . . . . . . . 5311 1 111 . 1 1 11 11 VAL C C 13 176.70 0.1 . 1 . . . . . . . . 5311 1 112 . 1 1 11 11 VAL CA C 13 66.48 0.1 . 1 . . . . . . . . 5311 1 113 . 1 1 11 11 VAL CB C 13 31.75 0.1 . 1 . . . . . . . . 5311 1 114 . 1 1 11 11 VAL CG1 C 13 23.09 0.1 . 1 . . . . . . . . 5311 1 115 . 1 1 11 11 VAL HA H 1 3.85 0.01 . 1 . . . . . . . . 5311 1 116 . 1 1 11 11 VAL HB H 1 2.11 0.01 . 1 . . . . . . . . 5311 1 117 . 1 1 11 11 VAL H H 1 7.94 0.01 . 1 . . . . . . . . 5311 1 118 . 1 1 11 11 VAL HG11 H 1 1.17 0.01 . 1 . . . . . . . . 5311 1 119 . 1 1 11 11 VAL HG12 H 1 1.17 0.01 . 1 . . . . . . . . 5311 1 120 . 1 1 11 11 VAL HG13 H 1 1.17 0.01 . 1 . . . . . . . . 5311 1 121 . 1 1 11 11 VAL HG21 H 1 1.17 0.01 . 1 . . . . . . . . 5311 1 122 . 1 1 11 11 VAL HG22 H 1 1.17 0.01 . 1 . . . . . . . . 5311 1 123 . 1 1 11 11 VAL HG23 H 1 1.17 0.01 . 1 . . . . . . . . 5311 1 124 . 1 1 12 12 ARG N N 15 123.82 0.1 . 1 . . . . . . . . 5311 1 125 . 1 1 12 12 ARG C C 13 179.30 0.1 . 1 . . . . . . . . 5311 1 126 . 1 1 12 12 ARG CA C 13 60.81 0.1 . 1 . . . . . . . . 5311 1 127 . 1 1 12 12 ARG CB C 13 30.60 0.1 . 1 . . . . . . . . 5311 1 128 . 1 1 12 12 ARG CD C 13 43.37 0.1 . 1 . . . . . . . . 5311 1 129 . 1 1 12 12 ARG CG C 13 28.19 0.1 . 1 . . . . . . . . 5311 1 130 . 1 1 12 12 ARG HA H 1 4.24 0.01 . 1 . . . . . . . . 5311 1 131 . 1 1 12 12 ARG HB2 H 1 1.69 0.01 . 1 . . . . . . . . 5311 1 132 . 1 1 12 12 ARG HB3 H 1 1.69 0.01 . 1 . . . . . . . . 5311 1 133 . 1 1 12 12 ARG HD2 H 1 3.14 0.01 . 1 . . . . . . . . 5311 1 134 . 1 1 12 12 ARG HD3 H 1 3.14 0.01 . 1 . . . . . . . . 5311 1 135 . 1 1 12 12 ARG HG2 H 1 1.41 0.01 . 1 . . . . . . . . 5311 1 136 . 1 1 12 12 ARG HG3 H 1 1.41 0.01 . 1 . . . . . . . . 5311 1 137 . 1 1 12 12 ARG H H 1 8.14 0.01 . 1 . . . . . . . . 5311 1 138 . 1 1 13 13 HIS N N 15 118.51 0.1 . 1 . . . . . . . . 5311 1 139 . 1 1 13 13 HIS C C 13 177.40 0.1 . 1 . . . . . . . . 5311 1 140 . 1 1 13 13 HIS CA C 13 58.78 0.1 . 1 . . . . . . . . 5311 1 141 . 1 1 13 13 HIS CB C 13 28.89 0.1 . 1 . . . . . . . . 5311 1 142 . 1 1 13 13 HIS HA H 1 4.53 0.01 . 1 . . . . . . . . 5311 1 143 . 1 1 13 13 HIS HB2 H 1 3.34 0.01 . 1 . . . . . . . . 5311 1 144 . 1 1 13 13 HIS HB3 H 1 3.34 0.01 . 1 . . . . . . . . 5311 1 145 . 1 1 13 13 HIS H H 1 8.44 0.01 . 1 . . . . . . . . 5311 1 146 . 1 1 14 14 GLN N N 15 120.59 0.1 . 1 . . . . . . . . 5311 1 147 . 1 1 14 14 GLN C C 13 179.50 0.1 . 1 . . . . . . . . 5311 1 148 . 1 1 14 14 GLN CA C 13 59.17 0.1 . 1 . . . . . . . . 5311 1 149 . 1 1 14 14 GLN CB C 13 28.64 0.1 . 1 . . . . . . . . 5311 1 150 . 1 1 14 14 GLN CG C 13 34.07 0.1 . 1 . . . . . . . . 5311 1 151 . 1 1 14 14 GLN HA H 1 4.11 0.01 . 1 . . . . . . . . 5311 1 152 . 1 1 14 14 GLN HB2 H 1 2.36 0.01 . 1 . . . . . . . . 5311 1 153 . 1 1 14 14 GLN HB3 H 1 2.24 0.01 . 1 . . . . . . . . 5311 1 154 . 1 1 14 14 GLN HG2 H 1 2.66 0.01 . 1 . . . . . . . . 5311 1 155 . 1 1 14 14 GLN HG3 H 1 2.34 0.01 . 1 . . . . . . . . 5311 1 156 . 1 1 14 14 GLN H H 1 8.02 0.01 . 1 . . . . . . . . 5311 1 157 . 1 1 15 15 LEU N N 15 123.29 0.1 . 1 . . . . . . . . 5311 1 158 . 1 1 15 15 LEU C C 13 177.00 0.1 . 1 . . . . . . . . 5311 1 159 . 1 1 15 15 LEU CA C 13 58.20 0.1 . 1 . . . . . . . . 5311 1 160 . 1 1 15 15 LEU CB C 13 39.71 0.1 . 1 . . . . . . . . 5311 1 161 . 1 1 15 15 LEU CD1 C 13 23.28 0.1 . 1 . . . . . . . . 5311 1 162 . 1 1 15 15 LEU CG C 13 27.07 0.1 . 1 . . . . . . . . 5311 1 163 . 1 1 15 15 LEU HA H 1 4.26 0.01 . 1 . . . . . . . . 5311 1 164 . 1 1 15 15 LEU HB2 H 1 2.19 0.01 . 1 . . . . . . . . 5311 1 165 . 1 1 15 15 LEU HB3 H 1 1.41 0.01 . 1 . . . . . . . . 5311 1 166 . 1 1 15 15 LEU HG H 1 1.01 0.01 . 1 . . . . . . . . 5311 1 167 . 1 1 15 15 LEU H H 1 8.83 0.01 . 1 . . . . . . . . 5311 1 168 . 1 1 15 15 LEU HD11 H 1 1.21 0.01 . 1 . . . . . . . . 5311 1 169 . 1 1 15 15 LEU HD12 H 1 1.21 0.01 . 1 . . . . . . . . 5311 1 170 . 1 1 15 15 LEU HD13 H 1 1.21 0.01 . 1 . . . . . . . . 5311 1 171 . 1 1 15 15 LEU HD21 H 1 0.92 0.01 . 1 . . . . . . . . 5311 1 172 . 1 1 15 15 LEU HD22 H 1 0.92 0.01 . 1 . . . . . . . . 5311 1 173 . 1 1 15 15 LEU HD23 H 1 0.92 0.01 . 1 . . . . . . . . 5311 1 174 . 1 1 16 16 ALA N N 15 121.60 0.1 . 1 . . . . . . . . 5311 1 175 . 1 1 16 16 ALA C C 13 180.70 0.1 . 1 . . . . . . . . 5311 1 176 . 1 1 16 16 ALA CA C 13 55.65 0.1 . 1 . . . . . . . . 5311 1 177 . 1 1 16 16 ALA CB C 13 17.96 0.1 . 1 . . . . . . . . 5311 1 178 . 1 1 16 16 ALA HA H 1 3.78 0.01 . 1 . . . . . . . . 5311 1 179 . 1 1 16 16 ALA H H 1 8.41 0.01 . 1 . . . . . . . . 5311 1 180 . 1 1 16 16 ALA HB1 H 1 1.47 0.01 . 1 . . . . . . . . 5311 1 181 . 1 1 16 16 ALA HB2 H 1 1.47 0.01 . 1 . . . . . . . . 5311 1 182 . 1 1 16 16 ALA HB3 H 1 1.47 0.01 . 1 . . . . . . . . 5311 1 183 . 1 1 17 17 GLU N N 15 116.58 0.1 . 1 . . . . . . . . 5311 1 184 . 1 1 17 17 GLU C C 13 179.10 0.1 . 1 . . . . . . . . 5311 1 185 . 1 1 17 17 GLU CA C 13 58.70 0.1 . 1 . . . . . . . . 5311 1 186 . 1 1 17 17 GLU CB C 13 29.82 0.1 . 1 . . . . . . . . 5311 1 187 . 1 1 17 17 GLU CG C 13 36.43 0.1 . 1 . . . . . . . . 5311 1 188 . 1 1 17 17 GLU HA H 1 3.99 0.01 . 1 . . . . . . . . 5311 1 189 . 1 1 17 17 GLU HB2 H 1 2.03 0.01 . 1 . . . . . . . . 5311 1 190 . 1 1 17 17 GLU HB3 H 1 2.03 0.01 . 1 . . . . . . . . 5311 1 191 . 1 1 17 17 GLU HG2 H 1 2.19 0.01 . 1 . . . . . . . . 5311 1 192 . 1 1 17 17 GLU H H 1 8.05 0.01 . 1 . . . . . . . . 5311 1 193 . 1 1 18 18 SER N N 15 117.38 0.1 . 1 . . . . . . . . 5311 1 194 . 1 1 18 18 SER C C 13 173.80 0.1 . 1 . . . . . . . . 5311 1 195 . 1 1 18 18 SER CA C 13 61.79 0.1 . 1 . . . . . . . . 5311 1 196 . 1 1 18 18 SER CB C 13 63.61 0.1 . 1 . . . . . . . . 5311 1 197 . 1 1 18 18 SER HA H 1 4.22 0.01 . 1 . . . . . . . . 5311 1 198 . 1 1 18 18 SER HB2 H 1 4.01 0.01 . 1 . . . . . . . . 5311 1 199 . 1 1 18 18 SER HB3 H 1 4.01 0.01 . 1 . . . . . . . . 5311 1 200 . 1 1 18 18 SER H H 1 8.04 0.01 . 1 . . . . . . . . 5311 1 201 . 1 1 19 19 ALA N N 15 122.47 0.1 . 1 . . . . . . . . 5311 1 202 . 1 1 19 19 ALA C C 13 176.10 0.1 . 1 . . . . . . . . 5311 1 203 . 1 1 19 19 ALA CA C 13 51.21 0.1 . 1 . . . . . . . . 5311 1 204 . 1 1 19 19 ALA CB C 13 18.53 0.1 . 1 . . . . . . . . 5311 1 205 . 1 1 19 19 ALA HA H 1 2.16 0.01 . 1 . . . . . . . . 5311 1 206 . 1 1 19 19 ALA H H 1 7.16 0.01 . 1 . . . . . . . . 5311 1 207 . 1 1 19 19 ALA HB1 H 1 0.69 0.01 . 1 . . . . . . . . 5311 1 208 . 1 1 19 19 ALA HB2 H 1 0.69 0.01 . 1 . . . . . . . . 5311 1 209 . 1 1 19 19 ALA HB3 H 1 0.69 0.01 . 1 . . . . . . . . 5311 1 210 . 1 1 20 20 GLY N N 15 107.06 0.1 . 1 . . . . . . . . 5311 1 211 . 1 1 20 20 GLY C C 13 172.80 0.1 . 1 . . . . . . . . 5311 1 212 . 1 1 20 20 GLY CA C 13 45.48 0.1 . 1 . . . . . . . . 5311 1 213 . 1 1 20 20 GLY HA2 H 1 3.96 0.01 . 1 . . . . . . . . 5311 1 214 . 1 1 20 20 GLY HA3 H 1 3.63 0.01 . 1 . . . . . . . . 5311 1 215 . 1 1 20 20 GLY H H 1 6.32 0.01 . 1 . . . . . . . . 5311 1 216 . 1 1 21 21 LEU N N 15 121.79 0.1 . 1 . . . . . . . . 5311 1 217 . 1 1 21 21 LEU C C 13 180.40 0.1 . 1 . . . . . . . . 5311 1 218 . 1 1 21 21 LEU CA C 13 52.76 0.1 . 1 . . . . . . . . 5311 1 219 . 1 1 21 21 LEU CB C 13 43.20 0.1 . 1 . . . . . . . . 5311 1 220 . 1 1 21 21 LEU CD1 C 13 23.06 0.1 . 1 . . . . . . . . 5311 1 221 . 1 1 21 21 LEU CG C 13 27.47 0.1 . 1 . . . . . . . . 5311 1 222 . 1 1 21 21 LEU HA H 1 4.73 0.01 . 1 . . . . . . . . 5311 1 223 . 1 1 21 21 LEU HB2 H 1 1.62 0.01 . 1 . . . . . . . . 5311 1 224 . 1 1 21 21 LEU HB3 H 1 1.62 0.01 . 1 . . . . . . . . 5311 1 225 . 1 1 21 21 LEU HG H 1 0.85 0.01 . 1 . . . . . . . . 5311 1 226 . 1 1 21 21 LEU H H 1 7.94 0.01 . 1 . . . . . . . . 5311 1 227 . 1 1 21 21 LEU HD11 H 1 1.26 0.01 . 1 . . . . . . . . 5311 1 228 . 1 1 21 21 LEU HD12 H 1 1.26 0.01 . 1 . . . . . . . . 5311 1 229 . 1 1 21 21 LEU HD13 H 1 1.26 0.01 . 1 . . . . . . . . 5311 1 230 . 1 1 21 21 LEU HD21 H 1 0.85 0.01 . 4 . . . . . . . . 5311 1 231 . 1 1 21 21 LEU HD22 H 1 0.85 0.01 . 4 . . . . . . . . 5311 1 232 . 1 1 21 21 LEU HD23 H 1 0.85 0.01 . 4 . . . . . . . . 5311 1 233 . 1 1 22 22 PRO C C 13 180.39 0.1 . 1 . . . . . . . . 5311 1 234 . 1 1 22 22 PRO CA C 13 62.32 0.1 . 1 . . . . . . . . 5311 1 235 . 1 1 22 22 PRO CB C 13 32.76 0.1 . 1 . . . . . . . . 5311 1 236 . 1 1 22 22 PRO CD C 13 50.50 0.1 . 1 . . . . . . . . 5311 1 237 . 1 1 22 22 PRO CG C 13 28.05 0.1 . 1 . . . . . . . . 5311 1 238 . 1 1 22 22 PRO HA H 1 4.62 0.01 . 1 . . . . . . . . 5311 1 239 . 1 1 22 22 PRO HB2 H 1 2.49 0.01 . 1 . . . . . . . . 5311 1 240 . 1 1 22 22 PRO HB3 H 1 2.16 0.01 . 1 . . . . . . . . 5311 1 241 . 1 1 22 22 PRO HD2 H 1 3.65 0.01 . 1 . . . . . . . . 5311 1 242 . 1 1 22 22 PRO HD3 H 1 3.65 0.01 . 1 . . . . . . . . 5311 1 243 . 1 1 22 22 PRO HG2 H 1 2.17 0.01 . 1 . . . . . . . . 5311 1 244 . 1 1 22 22 PRO HG3 H 1 2.06 0.01 . 1 . . . . . . . . 5311 1 245 . 1 1 23 23 ARG N N 15 123.13 0.1 . 1 . . . . . . . . 5311 1 246 . 1 1 23 23 ARG C C 13 177.90 0.1 . 1 . . . . . . . . 5311 1 247 . 1 1 23 23 ARG CA C 13 60.33 0.1 . 1 . . . . . . . . 5311 1 248 . 1 1 23 23 ARG CB C 13 30.37 0.1 . 1 . . . . . . . . 5311 1 249 . 1 1 23 23 ARG CD C 13 43.25 0.1 . 1 . . . . . . . . 5311 1 250 . 1 1 23 23 ARG CG C 13 26.72 0.1 . 1 . . . . . . . . 5311 1 251 . 1 1 23 23 ARG HA H 1 4.07 0.01 . 1 . . . . . . . . 5311 1 252 . 1 1 23 23 ARG HB2 H 1 1.99 0.01 . 1 . . . . . . . . 5311 1 253 . 1 1 23 23 ARG HB3 H 1 2.18 0.01 . 1 . . . . . . . . 5311 1 254 . 1 1 23 23 ARG HD2 H 1 3.26 0.01 . 1 . . . . . . . . 5311 1 255 . 1 1 23 23 ARG HD3 H 1 3.26 0.01 . 1 . . . . . . . . 5311 1 256 . 1 1 23 23 ARG HG2 H 1 1.88 0.01 . 1 . . . . . . . . 5311 1 257 . 1 1 23 23 ARG HG3 H 1 1.88 0.01 . 1 . . . . . . . . 5311 1 258 . 1 1 23 23 ARG H H 1 8.83 0.01 . 1 . . . . . . . . 5311 1 259 . 1 1 24 24 ASP N N 15 117.58 0.1 . 1 . . . . . . . . 5311 1 260 . 1 1 24 24 ASP C C 13 179.70 0.1 . 1 . . . . . . . . 5311 1 261 . 1 1 24 24 ASP CA C 13 56.98 0.1 . 1 . . . . . . . . 5311 1 262 . 1 1 24 24 ASP CB C 13 38.61 0.1 . 1 . . . . . . . . 5311 1 263 . 1 1 24 24 ASP HA H 1 4.36 0.01 . 1 . . . . . . . . 5311 1 264 . 1 1 24 24 ASP HB2 H 1 2.83 0.01 . 1 . . . . . . . . 5311 1 265 . 1 1 24 24 ASP HB3 H 1 2.62 0.01 . 1 . . . . . . . . 5311 1 266 . 1 1 24 24 ASP H H 1 8.96 0.01 . 1 . . . . . . . . 5311 1 267 . 1 1 25 25 GLN N N 15 123.88 0.1 . 1 . . . . . . . . 5311 1 268 . 1 1 25 25 GLN C C 13 177.70 0.1 . 1 . . . . . . . . 5311 1 269 . 1 1 25 25 GLN CA C 13 59.28 0.1 . 1 . . . . . . . . 5311 1 270 . 1 1 25 25 GLN CB C 13 29.38 0.1 . 1 . . . . . . . . 5311 1 271 . 1 1 25 25 GLN HA H 1 4.26 0.01 . 1 . . . . . . . . 5311 1 272 . 1 1 25 25 GLN HB2 H 1 2.30 0.01 . 1 . . . . . . . . 5311 1 273 . 1 1 25 25 GLN HB3 H 1 2.06 0.01 . 1 . . . . . . . . 5311 1 274 . 1 1 25 25 GLN HG2 H 1 2.28 0.01 . 1 . . . . . . . . 5311 1 275 . 1 1 25 25 GLN HG3 H 1 2.28 0.01 . 1 . . . . . . . . 5311 1 276 . 1 1 25 25 GLN H H 1 7.71 0.01 . 1 . . . . . . . . 5311 1 277 . 1 1 26 26 HIS N N 15 120.53 0.1 . 1 . . . . . . . . 5311 1 278 . 1 1 26 26 HIS C C 13 178.30 0.1 . 1 . . . . . . . . 5311 1 279 . 1 1 26 26 HIS CA C 13 59.94 0.1 . 1 . . . . . . . . 5311 1 280 . 1 1 26 26 HIS CB C 13 30.07 0.1 . 1 . . . . . . . . 5311 1 281 . 1 1 26 26 HIS HA H 1 4.04 0.01 . 1 . . . . . . . . 5311 1 282 . 1 1 26 26 HIS HB2 H 1 3.30 0.01 . 1 . . . . . . . . 5311 1 283 . 1 1 26 26 HIS HB3 H 1 3.07 0.01 . 1 . . . . . . . . 5311 1 284 . 1 1 26 26 HIS H H 1 8.69 0.01 . 1 . . . . . . . . 5311 1 285 . 1 1 27 27 GLU N N 15 121.28 0.1 . 1 . . . . . . . . 5311 1 286 . 1 1 27 27 GLU C C 13 179.00 0.1 . 1 . . . . . . . . 5311 1 287 . 1 1 27 27 GLU CA C 13 59.44 0.1 . 1 . . . . . . . . 5311 1 288 . 1 1 27 27 GLU CB C 13 29.17 0.1 . 1 . . . . . . . . 5311 1 289 . 1 1 27 27 GLU CG C 13 36.43 0.1 . 1 . . . . . . . . 5311 1 290 . 1 1 27 27 GLU HA H 1 3.96 0.01 . 1 . . . . . . . . 5311 1 291 . 1 1 27 27 GLU HB2 H 1 2.15 0.01 . 1 . . . . . . . . 5311 1 292 . 1 1 27 27 GLU HB3 H 1 2.12 0.01 . 1 . . . . . . . . 5311 1 293 . 1 1 27 27 GLU HG2 H 1 2.46 0.01 . 1 . . . . . . . . 5311 1 294 . 1 1 27 27 GLU HG3 H 1 2.35 0.01 . 1 . . . . . . . . 5311 1 295 . 1 1 27 27 GLU H H 1 8.84 0.01 . 1 . . . . . . . . 5311 1 296 . 1 1 28 28 PHE N N 15 120.87 0.1 . 1 . . . . . . . . 5311 1 297 . 1 1 28 28 PHE C C 13 178.60 0.1 . 1 . . . . . . . . 5311 1 298 . 1 1 28 28 PHE CA C 13 61.72 0.1 . 1 . . . . . . . . 5311 1 299 . 1 1 28 28 PHE CB C 13 39.84 0.1 . 1 . . . . . . . . 5311 1 300 . 1 1 28 28 PHE HA H 1 4.32 0.01 . 1 . . . . . . . . 5311 1 301 . 1 1 28 28 PHE HB2 H 1 3.39 0.01 . 1 . . . . . . . . 5311 1 302 . 1 1 28 28 PHE HB3 H 1 3.30 0.01 . 1 . . . . . . . . 5311 1 303 . 1 1 28 28 PHE HD1 H 1 7.21 0.01 . 1 . . . . . . . . 5311 1 304 . 1 1 28 28 PHE H H 1 7.92 0.01 . 1 . . . . . . . . 5311 1 305 . 1 1 29 29 VAL N N 15 121.21 0.1 . 1 . . . . . . . . 5311 1 306 . 1 1 29 29 VAL C C 13 175.40 0.1 . 1 . . . . . . . . 5311 1 307 . 1 1 29 29 VAL CA C 13 64.96 0.1 . 1 . . . . . . . . 5311 1 308 . 1 1 29 29 VAL CB C 13 31.33 0.1 . 1 . . . . . . . . 5311 1 309 . 1 1 29 29 VAL CG1 C 13 24.37 0.1 . 1 . . . . . . . . 5311 1 310 . 1 1 29 29 VAL CG2 C 13 19.78 0.1 . 1 . . . . . . . . 5311 1 311 . 1 1 29 29 VAL HA H 1 3.53 0.01 . 1 . . . . . . . . 5311 1 312 . 1 1 29 29 VAL HB H 1 1.93 0.01 . 1 . . . . . . . . 5311 1 313 . 1 1 29 29 VAL H H 1 8.65 0.01 . 1 . . . . . . . . 5311 1 314 . 1 1 29 29 VAL HG11 H 1 0.76 0.01 . 1 . . . . . . . . 5311 1 315 . 1 1 29 29 VAL HG12 H 1 0.76 0.01 . 1 . . . . . . . . 5311 1 316 . 1 1 29 29 VAL HG13 H 1 0.76 0.01 . 1 . . . . . . . . 5311 1 317 . 1 1 29 29 VAL HG21 H 1 0.44 0.01 . 1 . . . . . . . . 5311 1 318 . 1 1 29 29 VAL HG22 H 1 0.44 0.01 . 1 . . . . . . . . 5311 1 319 . 1 1 29 29 VAL HG23 H 1 0.44 0.01 . 1 . . . . . . . . 5311 1 320 . 1 1 30 30 SER N N 15 113.26 0.1 . 1 . . . . . . . . 5311 1 321 . 1 1 30 30 SER C C 13 174.90 0.1 . 1 . . . . . . . . 5311 1 322 . 1 1 30 30 SER CA C 13 60.56 0.1 . 1 . . . . . . . . 5311 1 323 . 1 1 30 30 SER CB C 13 63.72 0.1 . 1 . . . . . . . . 5311 1 324 . 1 1 30 30 SER HA H 1 4.20 0.01 . 1 . . . . . . . . 5311 1 325 . 1 1 30 30 SER HB2 H 1 3.84 0.01 . 1 . . . . . . . . 5311 1 326 . 1 1 30 30 SER HB3 H 1 3.75 0.01 . 1 . . . . . . . . 5311 1 327 . 1 1 30 30 SER H H 1 7.44 0.01 . 1 . . . . . . . . 5311 1 328 . 1 1 31 31 SER N N 15 112.47 0.1 . 1 . . . . . . . . 5311 1 329 . 1 1 31 31 SER C C 13 174.40 0.1 . 1 . . . . . . . . 5311 1 330 . 1 1 31 31 SER CA C 13 59.41 0.1 . 1 . . . . . . . . 5311 1 331 . 1 1 31 31 SER CB C 13 65.60 0.1 . 1 . . . . . . . . 5311 1 332 . 1 1 31 31 SER HA H 1 4.70 0.01 . 1 . . . . . . . . 5311 1 333 . 1 1 31 31 SER HB2 H 1 3.83 0.01 . 1 . . . . . . . . 5311 1 334 . 1 1 31 31 SER HB3 H 1 3.83 0.01 . 1 . . . . . . . . 5311 1 335 . 1 1 31 31 SER H H 1 7.57 0.01 . 1 . . . . . . . . 5311 1 336 . 1 1 32 32 GLN N N 15 120.51 0.1 . 1 . . . . . . . . 5311 1 337 . 1 1 32 32 GLN C C 13 175.80 0.1 . 1 . . . . . . . . 5311 1 338 . 1 1 32 32 GLN CA C 13 56.23 0.1 . 1 . . . . . . . . 5311 1 339 . 1 1 32 32 GLN CB C 13 32.10 0.1 . 1 . . . . . . . . 5311 1 340 . 1 1 32 32 GLN CG C 13 33.97 0.1 . 1 . . . . . . . . 5311 1 341 . 1 1 32 32 GLN HA H 1 4.44 0.01 . 1 . . . . . . . . 5311 1 342 . 1 1 32 32 GLN HB2 H 1 1.92 0.01 . 1 . . . . . . . . 5311 1 343 . 1 1 32 32 GLN HB3 H 1 1.60 0.01 . 1 . . . . . . . . 5311 1 344 . 1 1 32 32 GLN HG2 H 1 2.32 0.01 . 1 . . . . . . . . 5311 1 345 . 1 1 32 32 GLN HG3 H 1 2.32 0.01 . 1 . . . . . . . . 5311 1 346 . 1 1 32 32 GLN H H 1 7.97 0.01 . 1 . . . . . . . . 5311 1 347 . 1 1 33 33 ALA N N 15 121.66 0.1 . 1 . . . . . . . . 5311 1 348 . 1 1 33 33 ALA C C 13 177.40 0.1 . 1 . . . . . . . . 5311 1 349 . 1 1 33 33 ALA CA C 13 50.83 0.1 . 1 . . . . . . . . 5311 1 350 . 1 1 33 33 ALA CB C 13 18.70 0.1 . 1 . . . . . . . . 5311 1 351 . 1 1 33 33 ALA HA H 1 3.80 0.01 . 1 . . . . . . . . 5311 1 352 . 1 1 33 33 ALA H H 1 7.07 0.01 . 1 . . . . . . . . 5311 1 353 . 1 1 33 33 ALA HB1 H 1 0.99 0.01 . 1 . . . . . . . . 5311 1 354 . 1 1 33 33 ALA HB2 H 1 0.99 0.01 . 1 . . . . . . . . 5311 1 355 . 1 1 33 33 ALA HB3 H 1 0.99 0.01 . 1 . . . . . . . . 5311 1 356 . 1 1 34 34 PRO C C 13 177.37 0.1 . 1 . . . . . . . . 5311 1 357 . 1 1 34 34 PRO CA C 13 62.70 0.1 . 1 . . . . . . . . 5311 1 358 . 1 1 34 34 PRO CB C 13 32.41 0.1 . 1 . . . . . . . . 5311 1 359 . 1 1 34 34 PRO CD C 13 50.60 0.1 . 1 . . . . . . . . 5311 1 360 . 1 1 34 34 PRO HA H 1 4.54 0.01 . 1 . . . . . . . . 5311 1 361 . 1 1 34 34 PRO HB2 H 1 2.55 0.01 . 1 . . . . . . . . 5311 1 362 . 1 1 34 34 PRO HB3 H 1 2.22 0.01 . 1 . . . . . . . . 5311 1 363 . 1 1 34 34 PRO HD2 H 1 3.83 0.01 . 1 . . . . . . . . 5311 1 364 . 1 1 34 34 PRO HD3 H 1 3.83 0.01 . 1 . . . . . . . . 5311 1 365 . 1 1 34 34 PRO HG2 H 1 2.15 0.01 . 1 . . . . . . . . 5311 1 366 . 1 1 34 34 PRO HG3 H 1 1.98 0.01 . 1 . . . . . . . . 5311 1 367 . 1 1 35 35 GLN N N 15 124.70 0.1 . 1 . . . . . . . . 5311 1 368 . 1 1 35 35 GLN C C 13 177.40 0.1 . 1 . . . . . . . . 5311 1 369 . 1 1 35 35 GLN CA C 13 59.39 0.1 . 1 . . . . . . . . 5311 1 370 . 1 1 35 35 GLN CB C 13 28.49 0.1 . 1 . . . . . . . . 5311 1 371 . 1 1 35 35 GLN CG C 13 33.39 0.1 . 1 . . . . . . . . 5311 1 372 . 1 1 35 35 GLN HA H 1 3.74 0.01 . 1 . . . . . . . . 5311 1 373 . 1 1 35 35 GLN HB2 H 1 2.23 0.01 . 1 . . . . . . . . 5311 1 374 . 1 1 35 35 GLN HB3 H 1 2.07 0.01 . 1 . . . . . . . . 5311 1 375 . 1 1 35 35 GLN HG2 H 1 2.43 0.01 . 1 . . . . . . . . 5311 1 376 . 1 1 35 35 GLN HG3 H 1 2.43 0.01 . 1 . . . . . . . . 5311 1 377 . 1 1 35 35 GLN H H 1 8.99 0.01 . 1 . . . . . . . . 5311 1 378 . 1 1 36 36 SER N N 15 113.40 0.1 . 1 . . . . . . . . 5311 1 379 . 1 1 36 36 SER C C 13 177.50 0.1 . 1 . . . . . . . . 5311 1 380 . 1 1 36 36 SER CA C 13 61.47 0.1 . 1 . . . . . . . . 5311 1 381 . 1 1 36 36 SER CB C 13 63.55 0.1 . 1 . . . . . . . . 5311 1 382 . 1 1 36 36 SER HA H 1 4.19 0.01 . 1 . . . . . . . . 5311 1 383 . 1 1 36 36 SER HB2 H 1 3.96 0.01 . 1 . . . . . . . . 5311 1 384 . 1 1 36 36 SER HB3 H 1 3.96 0.01 . 1 . . . . . . . . 5311 1 385 . 1 1 36 36 SER H H 1 8.86 0.01 . 1 . . . . . . . . 5311 1 386 . 1 1 37 37 LEU N N 15 124.29 0.1 . 1 . . . . . . . . 5311 1 387 . 1 1 37 37 LEU C C 13 178.20 0.1 . 1 . . . . . . . . 5311 1 388 . 1 1 37 37 LEU CA C 13 57.20 0.1 . 1 . . . . . . . . 5311 1 389 . 1 1 37 37 LEU CB C 13 42.58 0.1 . 1 . . . . . . . . 5311 1 390 . 1 1 37 37 LEU CD1 C 13 24.66 0.1 . 1 . . . . . . . . 5311 1 391 . 1 1 37 37 LEU HA H 1 4.30 0.01 . 1 . . . . . . . . 5311 1 392 . 1 1 37 37 LEU HB2 H 1 1.78 0.01 . 1 . . . . . . . . 5311 1 393 . 1 1 37 37 LEU HB3 H 1 1.58 0.01 . 1 . . . . . . . . 5311 1 394 . 1 1 37 37 LEU HG H 1 1.99 0.01 . 1 . . . . . . . . 5311 1 395 . 1 1 37 37 LEU H H 1 7.05 0.01 . 1 . . . . . . . . 5311 1 396 . 1 1 37 37 LEU HD11 H 1 1.00 0.01 . 1 . . . . . . . . 5311 1 397 . 1 1 37 37 LEU HD12 H 1 1.00 0.01 . 1 . . . . . . . . 5311 1 398 . 1 1 37 37 LEU HD13 H 1 1.00 0.01 . 1 . . . . . . . . 5311 1 399 . 1 1 37 37 LEU HD21 H 1 0.97 0.01 . 1 . . . . . . . . 5311 1 400 . 1 1 37 37 LEU HD22 H 1 0.97 0.01 . 1 . . . . . . . . 5311 1 401 . 1 1 37 37 LEU HD23 H 1 0.97 0.01 . 1 . . . . . . . . 5311 1 402 . 1 1 38 38 ARG N N 15 121.26 0.1 . 1 . . . . . . . . 5311 1 403 . 1 1 38 38 ARG C C 13 178.20 0.1 . 1 . . . . . . . . 5311 1 404 . 1 1 38 38 ARG CA C 13 60.37 0.1 . 1 . . . . . . . . 5311 1 405 . 1 1 38 38 ARG CB C 13 29.90 0.1 . 1 . . . . . . . . 5311 1 406 . 1 1 38 38 ARG CD C 13 43.65 0.1 . 1 . . . . . . . . 5311 1 407 . 1 1 38 38 ARG CG C 13 27.56 0.1 . 1 . . . . . . . . 5311 1 408 . 1 1 38 38 ARG HA H 1 3.91 0.01 . 1 . . . . . . . . 5311 1 409 . 1 1 38 38 ARG HB2 H 1 1.86 0.01 . 1 . . . . . . . . 5311 1 410 . 1 1 38 38 ARG HB3 H 1 1.86 0.01 . 1 . . . . . . . . 5311 1 411 . 1 1 38 38 ARG HD2 H 1 3.36 0.01 . 1 . . . . . . . . 5311 1 412 . 1 1 38 38 ARG HD3 H 1 3.16 0.01 . 1 . . . . . . . . 5311 1 413 . 1 1 38 38 ARG HG2 H 1 1.72 0.01 . 1 . . . . . . . . 5311 1 414 . 1 1 38 38 ARG HG3 H 1 1.62 0.01 . 1 . . . . . . . . 5311 1 415 . 1 1 38 38 ARG H H 1 7.88 0.01 . 1 . . . . . . . . 5311 1 416 . 1 1 39 39 ASN N N 15 118.16 0.1 . 1 . . . . . . . . 5311 1 417 . 1 1 39 39 ASN C C 13 177.60 0.1 . 1 . . . . . . . . 5311 1 418 . 1 1 39 39 ASN CA C 13 56.06 0.1 . 1 . . . . . . . . 5311 1 419 . 1 1 39 39 ASN CB C 13 37.75 0.1 . 1 . . . . . . . . 5311 1 420 . 1 1 39 39 ASN HA H 1 4.54 0.01 . 1 . . . . . . . . 5311 1 421 . 1 1 39 39 ASN HB2 H 1 2.91 0.01 . 1 . . . . . . . . 5311 1 422 . 1 1 39 39 ASN HB3 H 1 2.91 0.01 . 1 . . . . . . . . 5311 1 423 . 1 1 39 39 ASN H H 1 8.90 0.01 . 1 . . . . . . . . 5311 1 424 . 1 1 40 40 ARG N N 15 121.35 0.1 . 1 . . . . . . . . 5311 1 425 . 1 1 40 40 ARG C C 13 179.00 0.1 . 1 . . . . . . . . 5311 1 426 . 1 1 40 40 ARG CA C 13 59.78 0.1 . 1 . . . . . . . . 5311 1 427 . 1 1 40 40 ARG CB C 13 30.63 0.1 . 1 . . . . . . . . 5311 1 428 . 1 1 40 40 ARG CD C 13 44.24 0.1 . 1 . . . . . . . . 5311 1 429 . 1 1 40 40 ARG CG C 13 27.11 0.1 . 1 . . . . . . . . 5311 1 430 . 1 1 40 40 ARG HA H 1 4.08 0.01 . 1 . . . . . . . . 5311 1 431 . 1 1 40 40 ARG HB2 H 1 2.03 0.01 . 1 . . . . . . . . 5311 1 432 . 1 1 40 40 ARG HB3 H 1 1.98 0.01 . 1 . . . . . . . . 5311 1 433 . 1 1 40 40 ARG HD2 H 1 3.26 0.01 . 1 . . . . . . . . 5311 1 434 . 1 1 40 40 ARG HD3 H 1 3.02 0.01 . 1 . . . . . . . . 5311 1 435 . 1 1 40 40 ARG HG2 H 1 1.87 0.01 . 1 . . . . . . . . 5311 1 436 . 1 1 40 40 ARG HG3 H 1 1.59 0.01 . 1 . . . . . . . . 5311 1 437 . 1 1 40 40 ARG H H 1 7.61 0.01 . 1 . . . . . . . . 5311 1 438 . 1 1 41 41 TYR N N 15 121.56 0.1 . 1 . . . . . . . . 5311 1 439 . 1 1 41 41 TYR C C 13 176.10 0.1 . 1 . . . . . . . . 5311 1 440 . 1 1 41 41 TYR CA C 13 62.29 0.1 . 1 . . . . . . . . 5311 1 441 . 1 1 41 41 TYR CB C 13 38.54 0.1 . 1 . . . . . . . . 5311 1 442 . 1 1 41 41 TYR HA H 1 4.08 0.01 . 1 . . . . . . . . 5311 1 443 . 1 1 41 41 TYR HB2 H 1 3.17 0.01 . 1 . . . . . . . . 5311 1 444 . 1 1 41 41 TYR HB3 H 1 3.17 0.01 . 1 . . . . . . . . 5311 1 445 . 1 1 41 41 TYR HD1 H 1 7.15 0.01 . 1 . . . . . . . . 5311 1 446 . 1 1 41 41 TYR H H 1 8.45 0.01 . 1 . . . . . . . . 5311 1 447 . 1 1 42 42 ASN N N 15 120.09 0.1 . 1 . . . . . . . . 5311 1 448 . 1 1 42 42 ASN C C 13 178.90 0.1 . 1 . . . . . . . . 5311 1 449 . 1 1 42 42 ASN CA C 13 56.48 0.1 . 1 . . . . . . . . 5311 1 450 . 1 1 42 42 ASN CB C 13 37.81 0.1 . 1 . . . . . . . . 5311 1 451 . 1 1 42 42 ASN HA H 1 4.31 0.01 . 1 . . . . . . . . 5311 1 452 . 1 1 42 42 ASN HB2 H 1 3.16 0.01 . 1 . . . . . . . . 5311 1 453 . 1 1 42 42 ASN HB3 H 1 2.94 0.01 . 1 . . . . . . . . 5311 1 454 . 1 1 42 42 ASN H H 1 8.93 0.01 . 1 . . . . . . . . 5311 1 455 . 1 1 43 43 ASN N N 15 119.70 0.1 . 5 . . . . . . . . 5311 1 456 . 1 1 43 43 ASN C C 13 177.30 0.1 . 1 . . . . . . . . 5311 1 457 . 1 1 43 43 ASN CA C 13 56.22 0.1 . 1 . . . . . . . . 5311 1 458 . 1 1 43 43 ASN CB C 13 38.20 0.1 . 1 . . . . . . . . 5311 1 459 . 1 1 43 43 ASN HA H 1 4.53 0.01 . 1 . . . . . . . . 5311 1 460 . 1 1 43 43 ASN HB2 H 1 2.83 0.01 . 1 . . . . . . . . 5311 1 461 . 1 1 43 43 ASN HB3 H 1 2.83 0.01 . 1 . . . . . . . . 5311 1 462 . 1 1 43 43 ASN H H 1 8.33 0.01 . 5 . . . . . . . . 5311 1 463 . 1 1 44 44 LEU N N 15 124.25 0.1 . 1 . . . . . . . . 5311 1 464 . 1 1 44 44 LEU C C 13 180.70 0.1 . 1 . . . . . . . . 5311 1 465 . 1 1 44 44 LEU CA C 13 57.66 0.1 . 1 . . . . . . . . 5311 1 466 . 1 1 44 44 LEU CB C 13 41.24 0.1 . 1 . . . . . . . . 5311 1 467 . 1 1 44 44 LEU CD1 C 13 24.33 0.1 . 1 . . . . . . . . 5311 1 468 . 1 1 44 44 LEU CD2 C 13 22.83 0.1 . 1 . . . . . . . . 5311 1 469 . 1 1 44 44 LEU CG C 13 27.79 0.1 . 1 . . . . . . . . 5311 1 470 . 1 1 44 44 LEU HA H 1 4.30 0.01 . 1 . . . . . . . . 5311 1 471 . 1 1 44 44 LEU HB2 H 1 1.46 0.01 . 1 . . . . . . . . 5311 1 472 . 1 1 44 44 LEU HB3 H 1 1.27 0.01 . 1 . . . . . . . . 5311 1 473 . 1 1 44 44 LEU HG H 1 0.63 0.01 . 1 . . . . . . . . 5311 1 474 . 1 1 44 44 LEU H H 1 8.18 0.01 . 1 . . . . . . . . 5311 1 475 . 1 1 44 44 LEU HD11 H 1 -0.56 0.01 . 1 . . . . . . . . 5311 1 476 . 1 1 44 44 LEU HD12 H 1 -0.56 0.01 . 1 . . . . . . . . 5311 1 477 . 1 1 44 44 LEU HD13 H 1 -0.56 0.01 . 1 . . . . . . . . 5311 1 478 . 1 1 44 44 LEU HD21 H 1 0.62 0.01 . 1 . . . . . . . . 5311 1 479 . 1 1 44 44 LEU HD22 H 1 0.62 0.01 . 1 . . . . . . . . 5311 1 480 . 1 1 44 44 LEU HD23 H 1 0.62 0.01 . 1 . . . . . . . . 5311 1 481 . 1 1 45 45 TYR N N 15 126.32 0.1 . 1 . . . . . . . . 5311 1 482 . 1 1 45 45 TYR C C 13 178.10 0.1 . 1 . . . . . . . . 5311 1 483 . 1 1 45 45 TYR CA C 13 63.89 0.1 . 1 . . . . . . . . 5311 1 484 . 1 1 45 45 TYR CB C 13 38.55 0.1 . 1 . . . . . . . . 5311 1 485 . 1 1 45 45 TYR HA H 1 4.19 0.01 . 1 . . . . . . . . 5311 1 486 . 1 1 45 45 TYR HB2 H 1 2.71 0.01 . 1 . . . . . . . . 5311 1 487 . 1 1 45 45 TYR HB3 H 1 3.13 0.01 . 1 . . . . . . . . 5311 1 488 . 1 1 45 45 TYR HD1 H 1 7.18 0.01 . 1 . . . . . . . . 5311 1 489 . 1 1 45 45 TYR H H 1 9.60 0.01 . 1 . . . . . . . . 5311 1 490 . 1 1 46 46 SER N N 15 115.86 0.1 . 1 . . . . . . . . 5311 1 491 . 1 1 46 46 SER C C 13 177.60 0.1 . 1 . . . . . . . . 5311 1 492 . 1 1 46 46 SER CA C 13 61.90 0.1 . 1 . . . . . . . . 5311 1 493 . 1 1 46 46 SER CB C 13 62.58 0.1 . 1 . . . . . . . . 5311 1 494 . 1 1 46 46 SER HA H 1 4.34 0.01 . 1 . . . . . . . . 5311 1 495 . 1 1 46 46 SER HB2 H 1 4.14 0.01 . 1 . . . . . . . . 5311 1 496 . 1 1 46 46 SER HB3 H 1 4.14 0.01 . 1 . . . . . . . . 5311 1 497 . 1 1 46 46 SER H H 1 8.28 0.01 . 1 . . . . . . . . 5311 1 498 . 1 1 47 47 HIS N N 15 121.79 0.1 . 1 . . . . . . . . 5311 1 499 . 1 1 47 47 HIS C C 13 178.40 0.1 . 1 . . . . . . . . 5311 1 500 . 1 1 47 47 HIS CA C 13 59.28 0.1 . 1 . . . . . . . . 5311 1 501 . 1 1 47 47 HIS CB C 13 29.98 0.1 . 1 . . . . . . . . 5311 1 502 . 1 1 47 47 HIS HA H 1 4.41 0.01 . 1 . . . . . . . . 5311 1 503 . 1 1 47 47 HIS HB2 H 1 3.35 0.01 . 1 . . . . . . . . 5311 1 504 . 1 1 47 47 HIS HB3 H 1 3.35 0.01 . 1 . . . . . . . . 5311 1 505 . 1 1 47 47 HIS H H 1 8.54 0.01 . 1 . . . . . . . . 5311 1 506 . 1 1 48 48 THR N N 15 119.61 0.1 . 1 . . . . . . . . 5311 1 507 . 1 1 48 48 THR C C 13 174.80 0.1 . 1 . . . . . . . . 5311 1 508 . 1 1 48 48 THR CA C 13 68.23 0.1 . 1 . . . . . . . . 5311 1 509 . 1 1 48 48 THR CB C 13 68.48 0.1 . 1 . . . . . . . . 5311 1 510 . 1 1 48 48 THR CG2 C 13 20.30 0.1 . 1 . . . . . . . . 5311 1 511 . 1 1 48 48 THR HA H 1 3.60 0.01 . 1 . . . . . . . . 5311 1 512 . 1 1 48 48 THR HB H 1 4.71 0.01 . 1 . . . . . . . . 5311 1 513 . 1 1 48 48 THR H H 1 8.85 0.01 . 1 . . . . . . . . 5311 1 514 . 1 1 48 48 THR HG21 H 1 1.17 0.01 . 1 . . . . . . . . 5311 1 515 . 1 1 48 48 THR HG22 H 1 1.17 0.01 . 1 . . . . . . . . 5311 1 516 . 1 1 48 48 THR HG23 H 1 1.17 0.01 . 1 . . . . . . . . 5311 1 517 . 1 1 49 49 GLN N N 15 121.22 0.1 . 1 . . . . . . . . 5311 1 518 . 1 1 49 49 GLN C C 13 177.90 0.1 . 1 . . . . . . . . 5311 1 519 . 1 1 49 49 GLN CA C 13 59.24 0.1 . 1 . . . . . . . . 5311 1 520 . 1 1 49 49 GLN CB C 13 28.17 0.1 . 1 . . . . . . . . 5311 1 521 . 1 1 49 49 GLN CG C 13 33.67 0.1 . 1 . . . . . . . . 5311 1 522 . 1 1 49 49 GLN HA H 1 3.84 0.01 . 1 . . . . . . . . 5311 1 523 . 1 1 49 49 GLN HB2 H 1 2.15 0.01 . 1 . . . . . . . . 5311 1 524 . 1 1 49 49 GLN HB3 H 1 2.15 0.01 . 1 . . . . . . . . 5311 1 525 . 1 1 49 49 GLN HG2 H 1 2.30 0.01 . 1 . . . . . . . . 5311 1 526 . 1 1 49 49 GLN HG3 H 1 2.15 0.01 . 1 . . . . . . . . 5311 1 527 . 1 1 49 49 GLN H H 1 7.96 0.01 . 1 . . . . . . . . 5311 1 528 . 1 1 50 50 ARG N N 15 118.80 0.1 . 1 . . . . . . . . 5311 1 529 . 1 1 50 50 ARG C C 13 178.70 0.1 . 1 . . . . . . . . 5311 1 530 . 1 1 50 50 ARG CA C 13 59.36 0.1 . 1 . . . . . . . . 5311 1 531 . 1 1 50 50 ARG CB C 13 30.08 0.1 . 1 . . . . . . . . 5311 1 532 . 1 1 50 50 ARG CD C 13 43.36 0.1 . 1 . . . . . . . . 5311 1 533 . 1 1 50 50 ARG CG C 13 27.49 0.1 . 1 . . . . . . . . 5311 1 534 . 1 1 50 50 ARG HA H 1 4.18 0.01 . 1 . . . . . . . . 5311 1 535 . 1 1 50 50 ARG HB2 H 1 1.96 0.01 . 1 . . . . . . . . 5311 1 536 . 1 1 50 50 ARG HB3 H 1 1.96 0.01 . 1 . . . . . . . . 5311 1 537 . 1 1 50 50 ARG HD2 H 1 3.27 0.01 . 1 . . . . . . . . 5311 1 538 . 1 1 50 50 ARG HD3 H 1 3.27 0.01 . 1 . . . . . . . . 5311 1 539 . 1 1 50 50 ARG HG2 H 1 1.81 0.01 . 1 . . . . . . . . 5311 1 540 . 1 1 50 50 ARG HG3 H 1 1.72 0.01 . 1 . . . . . . . . 5311 1 541 . 1 1 50 50 ARG H H 1 7.52 0.01 . 1 . . . . . . . . 5311 1 542 . 1 1 51 51 THR N N 15 118.64 0.1 . 1 . . . . . . . . 5311 1 543 . 1 1 51 51 THR C C 13 177.40 0.1 . 1 . . . . . . . . 5311 1 544 . 1 1 51 51 THR CA C 13 67.42 0.1 . 1 . . . . . . . . 5311 1 545 . 1 1 51 51 THR CB C 13 68.27 0.1 . 1 . . . . . . . . 5311 1 546 . 1 1 51 51 THR CG2 C 13 22.54 0.1 . 1 . . . . . . . . 5311 1 547 . 1 1 51 51 THR HA H 1 3.83 0.01 . 1 . . . . . . . . 5311 1 548 . 1 1 51 51 THR HB H 1 4.10 0.01 . 1 . . . . . . . . 5311 1 549 . 1 1 51 51 THR H H 1 8.28 0.01 . 1 . . . . . . . . 5311 1 550 . 1 1 51 51 THR HG21 H 1 1.09 0.01 . 1 . . . . . . . . 5311 1 551 . 1 1 51 51 THR HG22 H 1 1.09 0.01 . 1 . . . . . . . . 5311 1 552 . 1 1 51 51 THR HG23 H 1 1.09 0.01 . 1 . . . . . . . . 5311 1 553 . 1 1 52 52 LEU N N 15 125.16 0.1 . 1 . . . . . . . . 5311 1 554 . 1 1 52 52 LEU C C 13 178.10 0.1 . 1 . . . . . . . . 5311 1 555 . 1 1 52 52 LEU CA C 13 58.51 0.1 . 1 . . . . . . . . 5311 1 556 . 1 1 52 52 LEU CB C 13 41.63 0.1 . 1 . . . . . . . . 5311 1 557 . 1 1 52 52 LEU CD1 C 13 24.34 0.1 . 1 . . . . . . . . 5311 1 558 . 1 1 52 52 LEU CG C 13 26.00 0.1 . 1 . . . . . . . . 5311 1 559 . 1 1 52 52 LEU HA H 1 4.00 0.01 . 1 . . . . . . . . 5311 1 560 . 1 1 52 52 LEU HB2 H 1 1.99 0.01 . 1 . . . . . . . . 5311 1 561 . 1 1 52 52 LEU HB3 H 1 1.36 0.01 . 1 . . . . . . . . 5311 1 562 . 1 1 52 52 LEU HG H 1 0.69 0.01 . 1 . . . . . . . . 5311 1 563 . 1 1 52 52 LEU H H 1 8.67 0.01 . 1 . . . . . . . . 5311 1 564 . 1 1 52 52 LEU HD11 H 1 0.84 0.01 . 1 . . . . . . . . 5311 1 565 . 1 1 52 52 LEU HD12 H 1 0.84 0.01 . 1 . . . . . . . . 5311 1 566 . 1 1 52 52 LEU HD13 H 1 0.84 0.01 . 1 . . . . . . . . 5311 1 567 . 1 1 53 53 ASP N N 15 120.32 0.1 . 1 . . . . . . . . 5311 1 568 . 1 1 53 53 ASP C C 13 180.20 0.1 . 1 . . . . . . . . 5311 1 569 . 1 1 53 53 ASP CA C 13 57.96 0.1 . 1 . . . . . . . . 5311 1 570 . 1 1 53 53 ASP CB C 13 40.29 0.1 . 1 . . . . . . . . 5311 1 571 . 1 1 53 53 ASP HA H 1 4.43 0.01 . 1 . . . . . . . . 5311 1 572 . 1 1 53 53 ASP HB2 H 1 2.93 0.01 . 1 . . . . . . . . 5311 1 573 . 1 1 53 53 ASP HB3 H 1 2.71 0.01 . 1 . . . . . . . . 5311 1 574 . 1 1 53 53 ASP H H 1 8.11 0.01 . 1 . . . . . . . . 5311 1 575 . 1 1 54 54 MET N N 15 119.40 0.1 . 1 . . . . . . . . 5311 1 576 . 1 1 54 54 MET C C 13 178.40 0.1 . 1 . . . . . . . . 5311 1 577 . 1 1 54 54 MET CA C 13 57.78 0.1 . 1 . . . . . . . . 5311 1 578 . 1 1 54 54 MET CB C 13 32.27 0.1 . 1 . . . . . . . . 5311 1 579 . 1 1 54 54 MET CG C 13 32.57 0.1 . 1 . . . . . . . . 5311 1 580 . 1 1 54 54 MET HA H 1 4.41 0.01 . 1 . . . . . . . . 5311 1 581 . 1 1 54 54 MET HB2 H 1 2.30 0.01 . 1 . . . . . . . . 5311 1 582 . 1 1 54 54 MET HB3 H 1 1.92 0.01 . 1 . . . . . . . . 5311 1 583 . 1 1 54 54 MET HG2 H 1 2.78 0.01 . 1 . . . . . . . . 5311 1 584 . 1 1 54 54 MET HG3 H 1 2.78 0.01 . 1 . . . . . . . . 5311 1 585 . 1 1 54 54 MET H H 1 8.33 0.01 . 1 . . . . . . . . 5311 1 586 . 1 1 55 55 ALA N N 15 124.82 0.1 . 1 . . . . . . . . 5311 1 587 . 1 1 55 55 ALA C C 13 179.80 0.1 . 1 . . . . . . . . 5311 1 588 . 1 1 55 55 ALA CA C 13 55.79 0.1 . 1 . . . . . . . . 5311 1 589 . 1 1 55 55 ALA CB C 13 18.75 0.1 . 1 . . . . . . . . 5311 1 590 . 1 1 55 55 ALA HA H 1 4.04 0.01 . 1 . . . . . . . . 5311 1 591 . 1 1 55 55 ALA H H 1 8.24 0.01 . 1 . . . . . . . . 5311 1 592 . 1 1 55 55 ALA HB1 H 1 1.63 0.01 . 1 . . . . . . . . 5311 1 593 . 1 1 55 55 ALA HB2 H 1 1.63 0.01 . 1 . . . . . . . . 5311 1 594 . 1 1 55 55 ALA HB3 H 1 1.63 0.01 . 1 . . . . . . . . 5311 1 595 . 1 1 56 56 ASP N N 15 121.46 0.1 . 1 . . . . . . . . 5311 1 596 . 1 1 56 56 ASP C C 13 180.00 0.1 . 1 . . . . . . . . 5311 1 597 . 1 1 56 56 ASP CA C 13 57.66 0.1 . 1 . . . . . . . . 5311 1 598 . 1 1 56 56 ASP CB C 13 39.82 0.1 . 1 . . . . . . . . 5311 1 599 . 1 1 56 56 ASP HA H 1 4.46 0.01 . 1 . . . . . . . . 5311 1 600 . 1 1 56 56 ASP HB2 H 1 2.93 0.01 . 1 . . . . . . . . 5311 1 601 . 1 1 56 56 ASP HB3 H 1 2.75 0.01 . 1 . . . . . . . . 5311 1 602 . 1 1 56 56 ASP H H 1 8.53 0.01 . 1 . . . . . . . . 5311 1 603 . 1 1 57 57 MET N N 15 120.88 0.1 . 1 . . . . . . . . 5311 1 604 . 1 1 57 57 MET CA C 13 59.81 0.1 . 1 . . . . . . . . 5311 1 605 . 1 1 57 57 MET CB C 13 33.35 0.1 . 1 . . . . . . . . 5311 1 606 . 1 1 57 57 MET CG C 13 32.64 0.1 . 1 . . . . . . . . 5311 1 607 . 1 1 57 57 MET HA H 1 4.02 0.01 . 1 . . . . . . . . 5311 1 608 . 1 1 57 57 MET HB2 H 1 2.37 0.01 . 1 . . . . . . . . 5311 1 609 . 1 1 57 57 MET HB3 H 1 2.14 0.01 . 1 . . . . . . . . 5311 1 610 . 1 1 57 57 MET HG2 H 1 2.79 0.01 . 1 . . . . . . . . 5311 1 611 . 1 1 57 57 MET HG3 H 1 2.51 0.01 . 1 . . . . . . . . 5311 1 612 . 1 1 57 57 MET H H 1 8.15 0.01 . 1 . . . . . . . . 5311 1 613 . 1 1 58 58 GLN N N 15 121.97 0.1 . 1 . . . . . . . . 5311 1 614 . 1 1 58 58 GLN C C 13 177.00 0.1 . 1 . . . . . . . . 5311 1 615 . 1 1 58 58 GLN CA C 13 58.50 0.1 . 1 . . . . . . . . 5311 1 616 . 1 1 58 58 GLN CB C 13 31.11 0.1 . 1 . . . . . . . . 5311 1 617 . 1 1 58 58 GLN HA H 1 4.25 0.01 . 1 . . . . . . . . 5311 1 618 . 1 1 58 58 GLN HB2 H 1 2.15 0.01 . 1 . . . . . . . . 5311 1 619 . 1 1 58 58 GLN HB3 H 1 2.15 0.01 . 1 . . . . . . . . 5311 1 620 . 1 1 58 58 GLN HG2 H 1 2.56 0.01 . 1 . . . . . . . . 5311 1 621 . 1 1 58 58 GLN HG3 H 1 2.56 0.01 . 1 . . . . . . . . 5311 1 622 . 1 1 58 58 GLN H H 1 8.65 0.01 . 1 . . . . . . . . 5311 1 623 . 1 1 59 59 HIS N N 15 121.67 0.1 . 1 . . . . . . . . 5311 1 624 . 1 1 59 59 HIS C C 13 178.60 0.1 . 1 . . . . . . . . 5311 1 625 . 1 1 59 59 HIS CA C 13 62.81 0.1 . 1 . . . . . . . . 5311 1 626 . 1 1 59 59 HIS CB C 13 30.84 0.1 . 1 . . . . . . . . 5311 1 627 . 1 1 59 59 HIS HA H 1 4.00 0.01 . 1 . . . . . . . . 5311 1 628 . 1 1 59 59 HIS HB2 H 1 3.35 0.01 . 1 . . . . . . . . 5311 1 629 . 1 1 59 59 HIS HB3 H 1 3.19 0.01 . 1 . . . . . . . . 5311 1 630 . 1 1 59 59 HIS H H 1 9.12 0.01 . 1 . . . . . . . . 5311 1 631 . 1 1 60 60 ARG N N 15 118.02 0.1 . 1 . . . . . . . . 5311 1 632 . 1 1 60 60 ARG C C 13 177.80 0.1 . 1 . . . . . . . . 5311 1 633 . 1 1 60 60 ARG CA C 13 60.22 0.1 . 1 . . . . . . . . 5311 1 634 . 1 1 60 60 ARG CB C 13 31.30 0.1 . 1 . . . . . . . . 5311 1 635 . 1 1 60 60 ARG CD C 13 43.94 0.1 . 1 . . . . . . . . 5311 1 636 . 1 1 60 60 ARG CG C 13 27.64 0.1 . 1 . . . . . . . . 5311 1 637 . 1 1 60 60 ARG HA H 1 3.91 0.01 . 1 . . . . . . . . 5311 1 638 . 1 1 60 60 ARG HB2 H 1 2.06 0.01 . 1 . . . . . . . . 5311 1 639 . 1 1 60 60 ARG HB3 H 1 1.87 0.01 . 1 . . . . . . . . 5311 1 640 . 1 1 60 60 ARG HD2 H 1 3.36 0.01 . 1 . . . . . . . . 5311 1 641 . 1 1 60 60 ARG HD3 H 1 3.15 0.01 . 1 . . . . . . . . 5311 1 642 . 1 1 60 60 ARG HG2 H 1 1.72 0.01 . 1 . . . . . . . . 5311 1 643 . 1 1 60 60 ARG HG3 H 1 1.62 0.01 . 1 . . . . . . . . 5311 1 644 . 1 1 60 60 ARG H H 1 8.42 0.01 . 1 . . . . . . . . 5311 1 645 . 1 1 61 61 TYR N N 15 121.62 0.1 . 1 . . . . . . . . 5311 1 646 . 1 1 61 61 TYR C C 13 180.00 0.1 . 1 . . . . . . . . 5311 1 647 . 1 1 61 61 TYR CA C 13 60.40 0.1 . 1 . . . . . . . . 5311 1 648 . 1 1 61 61 TYR CB C 13 38.94 0.1 . 1 . . . . . . . . 5311 1 649 . 1 1 61 61 TYR HA H 1 4.83 0.01 . 1 . . . . . . . . 5311 1 650 . 1 1 61 61 TYR HB2 H 1 3.26 0.01 . 1 . . . . . . . . 5311 1 651 . 1 1 61 61 TYR HB3 H 1 3.26 0.01 . 1 . . . . . . . . 5311 1 652 . 1 1 61 61 TYR HD1 H 1 7.18 0.01 . 1 . . . . . . . . 5311 1 653 . 1 1 61 61 TYR H H 1 8.01 0.01 . 1 . . . . . . . . 5311 1 654 . 1 1 62 62 MET N N 15 120.09 0.1 . 1 . . . . . . . . 5311 1 655 . 1 1 62 62 MET C C 13 178.30 0.1 . 1 . . . . . . . . 5311 1 656 . 1 1 62 62 MET CA C 13 59.37 0.1 . 1 . . . . . . . . 5311 1 657 . 1 1 62 62 MET CB C 13 35.32 0.1 . 1 . . . . . . . . 5311 1 658 . 1 1 62 62 MET CG C 13 32.42 0.1 . 1 . . . . . . . . 5311 1 659 . 1 1 62 62 MET HA H 1 3.97 0.01 . 1 . . . . . . . . 5311 1 660 . 1 1 62 62 MET HB2 H 1 2.33 0.01 . 1 . . . . . . . . 5311 1 661 . 1 1 62 62 MET HB3 H 1 2.18 0.01 . 1 . . . . . . . . 5311 1 662 . 1 1 62 62 MET HG2 H 1 3.18 0.01 . 1 . . . . . . . . 5311 1 663 . 1 1 62 62 MET HG3 H 1 2.64 0.01 . 1 . . . . . . . . 5311 1 664 . 1 1 62 62 MET H H 1 9.41 0.01 . 1 . . . . . . . . 5311 1 665 . 1 1 63 63 THR N N 15 105.54 0.1 . 1 . . . . . . . . 5311 1 666 . 1 1 63 63 THR C C 13 175.70 0.1 . 1 . . . . . . . . 5311 1 667 . 1 1 63 63 THR CA C 13 61.86 0.1 . 1 . . . . . . . . 5311 1 668 . 1 1 63 63 THR CB C 13 70.55 0.1 . 1 . . . . . . . . 5311 1 669 . 1 1 63 63 THR CG2 C 13 20.64 0.1 . 1 . . . . . . . . 5311 1 670 . 1 1 63 63 THR HA H 1 4.37 0.01 . 1 . . . . . . . . 5311 1 671 . 1 1 63 63 THR HB H 1 4.41 0.01 . 1 . . . . . . . . 5311 1 672 . 1 1 63 63 THR H H 1 7.54 0.01 . 1 . . . . . . . . 5311 1 673 . 1 1 63 63 THR HG21 H 1 0.99 0.01 . 1 . . . . . . . . 5311 1 674 . 1 1 63 63 THR HG22 H 1 0.99 0.01 . 1 . . . . . . . . 5311 1 675 . 1 1 63 63 THR HG23 H 1 0.99 0.01 . 1 . . . . . . . . 5311 1 676 . 1 1 64 64 GLY N N 15 110.27 0.1 . 1 . . . . . . . . 5311 1 677 . 1 1 64 64 GLY C C 13 174.10 0.1 . 1 . . . . . . . . 5311 1 678 . 1 1 64 64 GLY CA C 13 45.65 0.1 . 1 . . . . . . . . 5311 1 679 . 1 1 64 64 GLY HA2 H 1 4.14 0.01 . 1 . . . . . . . . 5311 1 680 . 1 1 64 64 GLY HA3 H 1 3.92 0.01 . 1 . . . . . . . . 5311 1 681 . 1 1 64 64 GLY H H 1 7.51 0.01 . 1 . . . . . . . . 5311 1 682 . 1 1 65 65 ALA N N 15 124.29 0.1 . 1 . . . . . . . . 5311 1 683 . 1 1 65 65 ALA C C 13 177.40 0.1 . 1 . . . . . . . . 5311 1 684 . 1 1 65 65 ALA CA C 13 53.31 0.1 . 1 . . . . . . . . 5311 1 685 . 1 1 65 65 ALA CB C 13 19.24 0.1 . 1 . . . . . . . . 5311 1 686 . 1 1 65 65 ALA HA H 1 4.33 0.01 . 1 . . . . . . . . 5311 1 687 . 1 1 65 65 ALA H H 1 8.22 0.01 . 1 . . . . . . . . 5311 1 688 . 1 1 65 65 ALA HB1 H 1 1.42 0.01 . 1 . . . . . . . . 5311 1 689 . 1 1 65 65 ALA HB2 H 1 1.42 0.01 . 1 . . . . . . . . 5311 1 690 . 1 1 65 65 ALA HB3 H 1 1.42 0.01 . 1 . . . . . . . . 5311 1 691 . 1 1 66 66 SER N N 15 110.71 0.1 . 1 . . . . . . . . 5311 1 692 . 1 1 66 66 SER C C 13 174.20 0.1 . 1 . . . . . . . . 5311 1 693 . 1 1 66 66 SER CA C 13 56.30 0.1 . 1 . . . . . . . . 5311 1 694 . 1 1 66 66 SER CB C 13 65.51 0.1 . 1 . . . . . . . . 5311 1 695 . 1 1 66 66 SER HA H 1 4.59 0.01 . 1 . . . . . . . . 5311 1 696 . 1 1 66 66 SER HB2 H 1 3.85 0.01 . 1 . . . . . . . . 5311 1 697 . 1 1 66 66 SER HB3 H 1 3.52 0.01 . 1 . . . . . . . . 5311 1 698 . 1 1 66 66 SER H H 1 7.42 0.01 . 1 . . . . . . . . 5311 1 699 . 1 1 67 67 GLY N N 15 113.73 0.1 . 1 . . . . . . . . 5311 1 700 . 1 1 67 67 GLY C C 13 174.10 0.1 . 1 . . . . . . . . 5311 1 701 . 1 1 67 67 GLY CA C 13 45.17 0.1 . 1 . . . . . . . . 5311 1 702 . 1 1 67 67 GLY HA2 H 1 4.52 0.01 . 1 . . . . . . . . 5311 1 703 . 1 1 67 67 GLY HA3 H 1 3.81 0.01 . 1 . . . . . . . . 5311 1 704 . 1 1 67 67 GLY H H 1 8.75 0.01 . 1 . . . . . . . . 5311 1 705 . 1 1 68 68 ILE N N 15 121.81 0.1 . 1 . . . . . . . . 5311 1 706 . 1 1 68 68 ILE C C 13 174.10 0.1 . 1 . . . . . . . . 5311 1 707 . 1 1 68 68 ILE CA C 13 60.73 0.1 . 1 . . . . . . . . 5311 1 708 . 1 1 68 68 ILE CB C 13 37.50 0.1 . 1 . . . . . . . . 5311 1 709 . 1 1 68 68 ILE CD1 C 13 12.17 0.1 . 1 . . . . . . . . 5311 1 710 . 1 1 68 68 ILE CG1 C 13 26.98 0.1 . 1 . . . . . . . . 5311 1 711 . 1 1 68 68 ILE CG2 C 13 17.18 0.1 . 1 . . . . . . . . 5311 1 712 . 1 1 68 68 ILE HA H 1 3.95 0.01 . 1 . . . . . . . . 5311 1 713 . 1 1 68 68 ILE HB H 1 1.72 0.01 . 1 . . . . . . . . 5311 1 714 . 1 1 68 68 ILE HG12 H 1 1.11 0.01 . 1 . . . . . . . . 5311 1 715 . 1 1 68 68 ILE HG13 H 1 1.50 0.01 . 1 . . . . . . . . 5311 1 716 . 1 1 68 68 ILE H H 1 8.03 0.01 . 1 . . . . . . . . 5311 1 717 . 1 1 68 68 ILE HD11 H 1 0.85 0.01 . 1 . . . . . . . . 5311 1 718 . 1 1 68 68 ILE HD12 H 1 0.85 0.01 . 1 . . . . . . . . 5311 1 719 . 1 1 68 68 ILE HD13 H 1 0.85 0.01 . 1 . . . . . . . . 5311 1 720 . 1 1 68 68 ILE HG21 H 1 0.71 0.01 . 1 . . . . . . . . 5311 1 721 . 1 1 68 68 ILE HG22 H 1 0.71 0.01 . 1 . . . . . . . . 5311 1 722 . 1 1 68 68 ILE HG23 H 1 0.71 0.01 . 1 . . . . . . . . 5311 1 723 . 1 1 69 69 ASN N N 15 129.62 0.1 . 1 . . . . . . . . 5311 1 724 . 1 1 69 69 ASN C C 13 177.10 0.1 . 1 . . . . . . . . 5311 1 725 . 1 1 69 69 ASN CA C 13 50.11 0.1 . 1 . . . . . . . . 5311 1 726 . 1 1 69 69 ASN CB C 13 39.04 0.1 . 1 . . . . . . . . 5311 1 727 . 1 1 69 69 ASN HA H 1 3.35 0.01 . 1 . . . . . . . . 5311 1 728 . 1 1 69 69 ASN HB2 H 1 2.75 0.01 . 1 . . . . . . . . 5311 1 729 . 1 1 69 69 ASN HB3 H 1 2.39 0.01 . 1 . . . . . . . . 5311 1 730 . 1 1 69 69 ASN H H 1 8.46 0.01 . 1 . . . . . . . . 5311 1 731 . 1 1 70 70 PRO C C 13 177.09 0.1 . 1 . . . . . . . . 5311 1 732 . 1 1 70 70 PRO CA C 13 63.66 0.1 . 1 . . . . . . . . 5311 1 733 . 1 1 70 70 PRO CB C 13 32.53 0.1 . 1 . . . . . . . . 5311 1 734 . 1 1 70 70 PRO CD C 13 50.40 0.1 . 1 . . . . . . . . 5311 1 735 . 1 1 70 70 PRO CG C 13 27.42 0.1 . 1 . . . . . . . . 5311 1 736 . 1 1 70 70 PRO HA H 1 4.37 0.01 . 1 . . . . . . . . 5311 1 737 . 1 1 70 70 PRO HB2 H 1 2.07 0.01 . 1 . . . . . . . . 5311 1 738 . 1 1 70 70 PRO HB3 H 1 2.07 0.01 . 1 . . . . . . . . 5311 1 739 . 1 1 70 70 PRO HD2 H 1 3.43 0.01 . 1 . . . . . . . . 5311 1 740 . 1 1 70 70 PRO HD3 H 1 3.43 0.01 . 1 . . . . . . . . 5311 1 741 . 1 1 71 71 GLY N N 15 107.25 0.1 . 1 . . . . . . . . 5311 1 742 . 1 1 71 71 GLY C C 13 172.90 0.1 . 1 . . . . . . . . 5311 1 743 . 1 1 71 71 GLY CA C 13 46.02 0.1 . 1 . . . . . . . . 5311 1 744 . 1 1 71 71 GLY HA2 H 1 4.09 0.01 . 1 . . . . . . . . 5311 1 745 . 1 1 71 71 GLY HA3 H 1 3.45 0.01 . 1 . . . . . . . . 5311 1 746 . 1 1 71 71 GLY H H 1 8.26 0.01 . 1 . . . . . . . . 5311 1 747 . 1 1 72 72 MET N N 15 118.08 0.1 . 1 . . . . . . . . 5311 1 748 . 1 1 72 72 MET C C 13 174.50 0.1 . 1 . . . . . . . . 5311 1 749 . 1 1 72 72 MET CA C 13 54.34 0.1 . 1 . . . . . . . . 5311 1 750 . 1 1 72 72 MET CB C 13 32.95 0.1 . 1 . . . . . . . . 5311 1 751 . 1 1 72 72 MET CG C 13 30.28 0.1 . 1 . . . . . . . . 5311 1 752 . 1 1 72 72 MET HA H 1 4.78 0.01 . 1 . . . . . . . . 5311 1 753 . 1 1 72 72 MET HB2 H 1 2.06 0.01 . 1 . . . . . . . . 5311 1 754 . 1 1 72 72 MET HB3 H 1 2.06 0.01 . 1 . . . . . . . . 5311 1 755 . 1 1 72 72 MET HG2 H 1 2.37 0.01 . 1 . . . . . . . . 5311 1 756 . 1 1 72 72 MET HG3 H 1 2.32 0.01 . 1 . . . . . . . . 5311 1 757 . 1 1 72 72 MET H H 1 7.52 0.01 . 1 . . . . . . . . 5311 1 758 . 1 1 73 73 LEU N N 15 125.64 0.1 . 1 . . . . . . . . 5311 1 759 . 1 1 73 73 LEU C C 13 177.40 0.1 . 1 . . . . . . . . 5311 1 760 . 1 1 73 73 LEU CA C 13 53.33 0.1 . 1 . . . . . . . . 5311 1 761 . 1 1 73 73 LEU CB C 13 41.41 0.1 . 1 . . . . . . . . 5311 1 762 . 1 1 73 73 LEU CD1 C 13 22.75 0.1 . 1 . . . . . . . . 5311 1 763 . 1 1 73 73 LEU CD2 C 13 22.75 0.1 . 1 . . . . . . . . 5311 1 764 . 1 1 73 73 LEU CG C 13 25.83 0.1 . 1 . . . . . . . . 5311 1 765 . 1 1 73 73 LEU HA H 1 4.93 0.01 . 1 . . . . . . . . 5311 1 766 . 1 1 73 73 LEU HB2 H 1 1.85 0.01 . 1 . . . . . . . . 5311 1 767 . 1 1 73 73 LEU HB3 H 1 1.52 0.01 . 1 . . . . . . . . 5311 1 768 . 1 1 73 73 LEU HG H 1 1.11 0.01 . 1 . . . . . . . . 5311 1 769 . 1 1 73 73 LEU H H 1 9.28 0.01 . 1 . . . . . . . . 5311 1 770 . 1 1 73 73 LEU HD11 H 1 1.08 0.01 . 1 . . . . . . . . 5311 1 771 . 1 1 73 73 LEU HD12 H 1 1.08 0.01 . 1 . . . . . . . . 5311 1 772 . 1 1 73 73 LEU HD13 H 1 1.08 0.01 . 1 . . . . . . . . 5311 1 773 . 1 1 73 73 LEU HD21 H 1 1.06 0.01 . 1 . . . . . . . . 5311 1 774 . 1 1 73 73 LEU HD22 H 1 1.06 0.01 . 1 . . . . . . . . 5311 1 775 . 1 1 73 73 LEU HD23 H 1 1.06 0.01 . 1 . . . . . . . . 5311 1 776 . 1 1 74 74 PRO C C 13 178.83 0.1 . 1 . . . . . . . . 5311 1 777 . 1 1 74 74 PRO CA C 13 66.05 0.1 . 1 . . . . . . . . 5311 1 778 . 1 1 74 74 PRO CB C 13 31.83 0.1 . 1 . . . . . . . . 5311 1 779 . 1 1 74 74 PRO CD C 13 50.40 0.1 . 1 . . . . . . . . 5311 1 780 . 1 1 74 74 PRO HA H 1 4.66 0.01 . 1 . . . . . . . . 5311 1 781 . 1 1 74 74 PRO HB2 H 1 2.16 0.01 . 1 . . . . . . . . 5311 1 782 . 1 1 74 74 PRO HB3 H 1 2.16 0.01 . 1 . . . . . . . . 5311 1 783 . 1 1 74 74 PRO HD2 H 1 3.98 0.01 . 1 . . . . . . . . 5311 1 784 . 1 1 74 74 PRO HD3 H 1 3.98 0.01 . 1 . . . . . . . . 5311 1 785 . 1 1 74 74 PRO HG2 H 1 1.87 0.01 . 1 . . . . . . . . 5311 1 786 . 1 1 74 74 PRO HG3 H 1 1.87 0.01 . 1 . . . . . . . . 5311 1 787 . 1 1 75 75 HIS N N 15 113.48 0.1 . 1 . . . . . . . . 5311 1 788 . 1 1 75 75 HIS C C 13 176.80 0.1 . 1 . . . . . . . . 5311 1 789 . 1 1 75 75 HIS CA C 13 59.26 0.1 . 1 . . . . . . . . 5311 1 790 . 1 1 75 75 HIS CB C 13 27.53 0.1 . 1 . . . . . . . . 5311 1 791 . 1 1 75 75 HIS HA H 1 4.27 0.01 . 1 . . . . . . . . 5311 1 792 . 1 1 75 75 HIS HB2 H 1 3.50 0.01 . 1 . . . . . . . . 5311 1 793 . 1 1 75 75 HIS HB3 H 1 3.28 0.01 . 1 . . . . . . . . 5311 1 794 . 1 1 75 75 HIS H H 1 9.15 0.01 . 1 . . . . . . . . 5311 1 795 . 1 1 76 76 GLU N N 15 121.71 0.1 . 1 . . . . . . . . 5311 1 796 . 1 1 76 76 GLU C C 13 178.80 0.1 . 1 . . . . . . . . 5311 1 797 . 1 1 76 76 GLU CA C 13 59.09 0.1 . 1 . . . . . . . . 5311 1 798 . 1 1 76 76 GLU CB C 13 28.99 0.1 . 1 . . . . . . . . 5311 1 799 . 1 1 76 76 GLU HA H 1 4.10 0.01 . 1 . . . . . . . . 5311 1 800 . 1 1 76 76 GLU HB2 H 1 2.19 0.01 . 4 . . . . . . . . 5311 1 801 . 1 1 76 76 GLU HB3 H 1 2.03 0.01 . 4 . . . . . . . . 5311 1 802 . 1 1 76 76 GLU HG2 H 1 1.56 0.01 . 4 . . . . . . . . 5311 1 803 . 1 1 76 76 GLU HG3 H 1 1.56 0.01 . 4 . . . . . . . . 5311 1 804 . 1 1 76 76 GLU H H 1 7.64 0.01 . 1 . . . . . . . . 5311 1 805 . 1 1 77 77 ASN N N 15 116.21 0.1 . 1 . . . . . . . . 5311 1 806 . 1 1 77 77 ASN C C 13 177.40 0.1 . 1 . . . . . . . . 5311 1 807 . 1 1 77 77 ASN CA C 13 58.42 0.1 . 1 . . . . . . . . 5311 1 808 . 1 1 77 77 ASN CB C 13 39.51 0.1 . 1 . . . . . . . . 5311 1 809 . 1 1 77 77 ASN HA H 1 4.45 0.01 . 1 . . . . . . . . 5311 1 810 . 1 1 77 77 ASN HB2 H 1 2.79 0.01 . 1 . . . . . . . . 5311 1 811 . 1 1 77 77 ASN HB3 H 1 2.79 0.01 . 1 . . . . . . . . 5311 1 812 . 1 1 77 77 ASN H H 1 7.37 0.01 . 1 . . . . . . . . 5311 1 813 . 1 1 78 78 VAL N N 15 118.30 0.1 . 1 . . . . . . . . 5311 1 814 . 1 1 78 78 VAL C C 13 177.10 0.1 . 1 . . . . . . . . 5311 1 815 . 1 1 78 78 VAL CA C 13 68.39 0.1 . 1 . . . . . . . . 5311 1 816 . 1 1 78 78 VAL CB C 13 31.65 0.1 . 1 . . . . . . . . 5311 1 817 . 1 1 78 78 VAL CG1 C 13 21.82 0.1 . 1 . . . . . . . . 5311 1 818 . 1 1 78 78 VAL CG2 C 13 24.12 0.1 . 1 . . . . . . . . 5311 1 819 . 1 1 78 78 VAL HA H 1 3.50 0.01 . 1 . . . . . . . . 5311 1 820 . 1 1 78 78 VAL HB H 1 2.24 0.01 . 1 . . . . . . . . 5311 1 821 . 1 1 78 78 VAL H H 1 7.97 0.01 . 1 . . . . . . . . 5311 1 822 . 1 1 78 78 VAL HG11 H 1 1.04 0.01 . 1 . . . . . . . . 5311 1 823 . 1 1 78 78 VAL HG12 H 1 1.04 0.01 . 1 . . . . . . . . 5311 1 824 . 1 1 78 78 VAL HG13 H 1 1.04 0.01 . 1 . . . . . . . . 5311 1 825 . 1 1 78 78 VAL HG21 H 1 1.06 0.01 . 1 . . . . . . . . 5311 1 826 . 1 1 78 78 VAL HG22 H 1 1.06 0.01 . 1 . . . . . . . . 5311 1 827 . 1 1 78 78 VAL HG23 H 1 1.06 0.01 . 1 . . . . . . . . 5311 1 828 . 1 1 79 79 ASP N N 15 121.86 0.1 . 1 . . . . . . . . 5311 1 829 . 1 1 79 79 ASP C C 13 179.40 0.1 . 1 . . . . . . . . 5311 1 830 . 1 1 79 79 ASP CA C 13 58.13 0.1 . 1 . . . . . . . . 5311 1 831 . 1 1 79 79 ASP CB C 13 40.20 0.1 . 1 . . . . . . . . 5311 1 832 . 1 1 79 79 ASP HA H 1 4.47 0.01 . 1 . . . . . . . . 5311 1 833 . 1 1 79 79 ASP HB2 H 1 2.85 0.01 . 1 . . . . . . . . 5311 1 834 . 1 1 79 79 ASP HB3 H 1 2.85 0.01 . 1 . . . . . . . . 5311 1 835 . 1 1 79 79 ASP H H 1 8.45 0.01 . 1 . . . . . . . . 5311 1 836 . 1 1 80 80 ASP N N 15 121.57 0.1 . 1 . . . . . . . . 5311 1 837 . 1 1 80 80 ASP C C 13 180.10 0.1 . 1 . . . . . . . . 5311 1 838 . 1 1 80 80 ASP CA C 13 57.46 0.1 . 1 . . . . . . . . 5311 1 839 . 1 1 80 80 ASP CB C 13 40.59 0.1 . 1 . . . . . . . . 5311 1 840 . 1 1 80 80 ASP HA H 1 4.51 0.01 . 1 . . . . . . . . 5311 1 841 . 1 1 80 80 ASP HB2 H 1 2.98 0.01 . 1 . . . . . . . . 5311 1 842 . 1 1 80 80 ASP HB3 H 1 2.69 0.01 . 1 . . . . . . . . 5311 1 843 . 1 1 80 80 ASP H H 1 8.27 0.01 . 1 . . . . . . . . 5311 1 844 . 1 1 81 81 MET N N 15 120.36 0.1 . 1 . . . . . . . . 5311 1 845 . 1 1 81 81 MET C C 13 178.00 0.1 . 1 . . . . . . . . 5311 1 846 . 1 1 81 81 MET CA C 13 60.93 0.1 . 1 . . . . . . . . 5311 1 847 . 1 1 81 81 MET CB C 13 34.96 0.1 . 1 . . . . . . . . 5311 1 848 . 1 1 81 81 MET CG C 13 31.72 0.1 . 1 . . . . . . . . 5311 1 849 . 1 1 81 81 MET HA H 1 4.05 0.01 . 1 . . . . . . . . 5311 1 850 . 1 1 81 81 MET HB2 H 1 2.10 0.01 . 1 . . . . . . . . 5311 1 851 . 1 1 81 81 MET HB3 H 1 2.10 0.01 . 1 . . . . . . . . 5311 1 852 . 1 1 81 81 MET HG2 H 1 2.58 0.01 . 1 . . . . . . . . 5311 1 853 . 1 1 81 81 MET HG3 H 1 2.58 0.01 . 1 . . . . . . . . 5311 1 854 . 1 1 81 81 MET H H 1 8.68 0.01 . 1 . . . . . . . . 5311 1 855 . 1 1 82 82 ARG N N 15 119.41 0.1 . 1 . . . . . . . . 5311 1 856 . 1 1 82 82 ARG C C 13 179.80 0.1 . 1 . . . . . . . . 5311 1 857 . 1 1 82 82 ARG CA C 13 60.83 0.1 . 1 . . . . . . . . 5311 1 858 . 1 1 82 82 ARG CB C 13 29.66 0.1 . 1 . . . . . . . . 5311 1 859 . 1 1 82 82 ARG CD C 13 42.89 0.1 . 1 . . . . . . . . 5311 1 860 . 1 1 82 82 ARG CG C 13 26.80 0.1 . 1 . . . . . . . . 5311 1 861 . 1 1 82 82 ARG HA H 1 4.07 0.01 . 1 . . . . . . . . 5311 1 862 . 1 1 82 82 ARG HB2 H 1 2.08 0.01 . 1 . . . . . . . . 5311 1 863 . 1 1 82 82 ARG HB3 H 1 2.08 0.01 . 1 . . . . . . . . 5311 1 864 . 1 1 82 82 ARG HD2 H 1 3.24 0.01 . 1 . . . . . . . . 5311 1 865 . 1 1 82 82 ARG HD3 H 1 3.24 0.01 . 1 . . . . . . . . 5311 1 866 . 1 1 82 82 ARG HG2 H 1 1.75 0.01 . 1 . . . . . . . . 5311 1 867 . 1 1 82 82 ARG HG3 H 1 1.69 0.01 . 1 . . . . . . . . 5311 1 868 . 1 1 82 82 ARG H H 1 9.03 0.01 . 1 . . . . . . . . 5311 1 869 . 1 1 83 83 SER N N 15 116.26 0.1 . 1 . . . . . . . . 5311 1 870 . 1 1 83 83 SER C C 13 176.20 0.1 . 1 . . . . . . . . 5311 1 871 . 1 1 83 83 SER CA C 13 61.84 0.1 . 1 . . . . . . . . 5311 1 872 . 1 1 83 83 SER CB C 13 62.58 0.1 . 1 . . . . . . . . 5311 1 873 . 1 1 83 83 SER HA H 1 4.35 0.01 . 1 . . . . . . . . 5311 1 874 . 1 1 83 83 SER HB2 H 1 4.10 0.01 . 1 . . . . . . . . 5311 1 875 . 1 1 83 83 SER HB3 H 1 4.10 0.01 . 1 . . . . . . . . 5311 1 876 . 1 1 83 83 SER H H 1 8.14 0.01 . 1 . . . . . . . . 5311 1 877 . 1 1 84 84 ALA N N 15 124.38 0.1 . 1 . . . . . . . . 5311 1 878 . 1 1 84 84 ALA C C 13 179.20 0.1 . 1 . . . . . . . . 5311 1 879 . 1 1 84 84 ALA CA C 13 55.22 0.1 . 1 . . . . . . . . 5311 1 880 . 1 1 84 84 ALA CB C 13 18.00 0.1 . 1 . . . . . . . . 5311 1 881 . 1 1 84 84 ALA HA H 1 4.44 0.01 . 1 . . . . . . . . 5311 1 882 . 1 1 84 84 ALA H H 1 7.84 0.01 . 1 . . . . . . . . 5311 1 883 . 1 1 84 84 ALA HB1 H 1 1.72 0.01 . 1 . . . . . . . . 5311 1 884 . 1 1 84 84 ALA HB2 H 1 1.72 0.01 . 1 . . . . . . . . 5311 1 885 . 1 1 84 84 ALA HB3 H 1 1.72 0.01 . 1 . . . . . . . . 5311 1 886 . 1 1 85 85 ILE N N 15 121.44 0.1 . 1 . . . . . . . . 5311 1 887 . 1 1 85 85 ILE C C 13 179.30 0.1 . 1 . . . . . . . . 5311 1 888 . 1 1 85 85 ILE CA C 13 67.39 0.1 . 1 . . . . . . . . 5311 1 889 . 1 1 85 85 ILE CB C 13 38.57 0.1 . 1 . . . . . . . . 5311 1 890 . 1 1 85 85 ILE CD1 C 13 14.14 0.1 . 1 . . . . . . . . 5311 1 891 . 1 1 85 85 ILE CG2 C 13 17.36 0.1 . 1 . . . . . . . . 5311 1 892 . 1 1 85 85 ILE HA H 1 3.79 0.01 . 1 . . . . . . . . 5311 1 893 . 1 1 85 85 ILE HB H 1 2.17 0.01 . 1 . . . . . . . . 5311 1 894 . 1 1 85 85 ILE HG12 H 1 1.02 0.01 . 4 . . . . . . . . 5311 1 895 . 1 1 85 85 ILE HG13 H 1 1.02 0.01 . 4 . . . . . . . . 5311 1 896 . 1 1 85 85 ILE H H 1 8.62 0.01 . 1 . . . . . . . . 5311 1 897 . 1 1 85 85 ILE HD11 H 1 0.92 0.01 . 1 . . . . . . . . 5311 1 898 . 1 1 85 85 ILE HD12 H 1 0.92 0.01 . 1 . . . . . . . . 5311 1 899 . 1 1 85 85 ILE HD13 H 1 0.92 0.01 . 1 . . . . . . . . 5311 1 900 . 1 1 85 85 ILE HG21 H 1 1.03 0.01 . 1 . . . . . . . . 5311 1 901 . 1 1 85 85 ILE HG22 H 1 1.03 0.01 . 1 . . . . . . . . 5311 1 902 . 1 1 85 85 ILE HG23 H 1 1.03 0.01 . 1 . . . . . . . . 5311 1 903 . 1 1 86 86 THR N N 15 118.47 0.1 . 1 . . . . . . . . 5311 1 904 . 1 1 86 86 THR C C 13 176.50 0.1 . 1 . . . . . . . . 5311 1 905 . 1 1 86 86 THR CA C 13 66.72 0.1 . 1 . . . . . . . . 5311 1 906 . 1 1 86 86 THR CB C 13 68.52 0.1 . 1 . . . . . . . . 5311 1 907 . 1 1 86 86 THR CG2 C 13 22.53 0.1 . 1 . . . . . . . . 5311 1 908 . 1 1 86 86 THR HA H 1 4.11 0.01 . 1 . . . . . . . . 5311 1 909 . 1 1 86 86 THR HB H 1 4.44 0.01 . 1 . . . . . . . . 5311 1 910 . 1 1 86 86 THR H H 1 7.82 0.01 . 1 . . . . . . . . 5311 1 911 . 1 1 86 86 THR HG21 H 1 1.34 0.01 . 1 . . . . . . . . 5311 1 912 . 1 1 86 86 THR HG22 H 1 1.34 0.01 . 1 . . . . . . . . 5311 1 913 . 1 1 86 86 THR HG23 H 1 1.34 0.01 . 1 . . . . . . . . 5311 1 914 . 1 1 87 87 ASP N N 15 124.25 0.1 . 1 . . . . . . . . 5311 1 915 . 1 1 87 87 ASP C C 13 177.10 0.1 . 1 . . . . . . . . 5311 1 916 . 1 1 87 87 ASP CA C 13 58.04 0.1 . 1 . . . . . . . . 5311 1 917 . 1 1 87 87 ASP CB C 13 40.51 0.1 . 1 . . . . . . . . 5311 1 918 . 1 1 87 87 ASP HA H 1 4.44 0.01 . 1 . . . . . . . . 5311 1 919 . 1 1 87 87 ASP HB2 H 1 2.89 0.01 . 1 . . . . . . . . 5311 1 920 . 1 1 87 87 ASP HB3 H 1 2.89 0.01 . 1 . . . . . . . . 5311 1 921 . 1 1 87 87 ASP H H 1 8.20 0.01 . 1 . . . . . . . . 5311 1 922 . 1 1 88 88 TRP N N 15 123.13 0.1 . 1 . . . . . . . . 5311 1 923 . 1 1 88 88 TRP C C 13 178.80 0.1 . 1 . . . . . . . . 5311 1 924 . 1 1 88 88 TRP CA C 13 61.66 0.1 . 1 . . . . . . . . 5311 1 925 . 1 1 88 88 TRP CB C 13 29.43 0.1 . 1 . . . . . . . . 5311 1 926 . 1 1 88 88 TRP HA H 1 4.29 0.01 . 1 . . . . . . . . 5311 1 927 . 1 1 88 88 TRP HB2 H 1 3.43 0.01 . 1 . . . . . . . . 5311 1 928 . 1 1 88 88 TRP HB3 H 1 3.43 0.01 . 1 . . . . . . . . 5311 1 929 . 1 1 88 88 TRP HD1 H 1 7.21 0.01 . 1 . . . . . . . . 5311 1 930 . 1 1 88 88 TRP HE1 H 1 10.54 0.01 . 1 . . . . . . . . 5311 1 931 . 1 1 88 88 TRP H H 1 8.83 0.01 . 1 . . . . . . . . 5311 1 932 . 1 1 88 88 TRP NE1 N 15 129.54 0.1 . 1 . . . . . . . . 5311 1 933 . 1 1 89 89 SER N N 15 117.97 0.1 . 1 . . . . . . . . 5311 1 934 . 1 1 89 89 SER C C 13 177.90 0.1 . 1 . . . . . . . . 5311 1 935 . 1 1 89 89 SER CA C 13 62.32 0.1 . 2 . . . . . . . . 5311 1 936 . 1 1 89 89 SER CB C 13 62.35 0.1 . 2 . . . . . . . . 5311 1 937 . 1 1 89 89 SER HA H 1 4.42 0.01 . 1 . . . . . . . . 5311 1 938 . 1 1 89 89 SER HB2 H 1 4.25 0.01 . 1 . . . . . . . . 5311 1 939 . 1 1 89 89 SER HB3 H 1 4.25 0.01 . 1 . . . . . . . . 5311 1 940 . 1 1 89 89 SER H H 1 8.12 0.01 . 1 . . . . . . . . 5311 1 941 . 1 1 90 90 ASP N N 15 122.94 0.1 . 1 . . . . . . . . 5311 1 942 . 1 1 90 90 ASP C C 13 178.90 0.1 . 1 . . . . . . . . 5311 1 943 . 1 1 90 90 ASP CA C 13 57.57 0.1 . 1 . . . . . . . . 5311 1 944 . 1 1 90 90 ASP CB C 13 40.55 0.1 . 1 . . . . . . . . 5311 1 945 . 1 1 90 90 ASP HA H 1 4.50 0.01 . 1 . . . . . . . . 5311 1 946 . 1 1 90 90 ASP HB2 H 1 2.88 0.01 . 1 . . . . . . . . 5311 1 947 . 1 1 90 90 ASP HB3 H 1 2.73 0.01 . 1 . . . . . . . . 5311 1 948 . 1 1 90 90 ASP H H 1 8.33 0.01 . 1 . . . . . . . . 5311 1 949 . 1 1 91 91 MET N N 15 123.08 0.1 . 1 . . . . . . . . 5311 1 950 . 1 1 91 91 MET C C 13 177.90 0.1 . 1 . . . . . . . . 5311 1 951 . 1 1 91 91 MET CA C 13 57.83 0.1 . 1 . . . . . . . . 5311 1 952 . 1 1 91 91 MET CB C 13 33.75 0.1 . 1 . . . . . . . . 5311 1 953 . 1 1 91 91 MET CE C 13 18.75 0.1 . 1 . . . . . . . . 5311 1 954 . 1 1 91 91 MET CG C 13 31.82 0.1 . 1 . . . . . . . . 5311 1 955 . 1 1 91 91 MET HA H 1 4.35 0.01 . 1 . . . . . . . . 5311 1 956 . 1 1 91 91 MET HB2 H 1 1.94 0.01 . 1 . . . . . . . . 5311 1 957 . 1 1 91 91 MET HB3 H 1 1.94 0.01 . 1 . . . . . . . . 5311 1 958 . 1 1 91 91 MET HE1 H 1 2.13 0.01 . 1 . . . . . . . . 5311 1 959 . 1 1 91 91 MET HE2 H 1 2.13 0.01 . 1 . . . . . . . . 5311 1 960 . 1 1 91 91 MET HE3 H 1 2.13 0.01 . 1 . . . . . . . . 5311 1 961 . 1 1 91 91 MET HG2 H 1 2.85 0.01 . 1 . . . . . . . . 5311 1 962 . 1 1 91 91 MET HG3 H 1 2.47 0.01 . 1 . . . . . . . . 5311 1 963 . 1 1 91 91 MET H H 1 8.55 0.01 . 1 . . . . . . . . 5311 1 964 . 1 1 92 92 ARG N N 15 119.76 0.1 . 1 . . . . . . . . 5311 1 965 . 1 1 92 92 ARG C C 13 179.30 0.1 . 1 . . . . . . . . 5311 1 966 . 1 1 92 92 ARG CA C 13 60.56 0.1 . 1 . . . . . . . . 5311 1 967 . 1 1 92 92 ARG CB C 13 30.49 0.1 . 1 . . . . . . . . 5311 1 968 . 1 1 92 92 ARG CD C 13 43.92 0.1 . 1 . . . . . . . . 5311 1 969 . 1 1 92 92 ARG HA H 1 4.34 0.01 . 1 . . . . . . . . 5311 1 970 . 1 1 92 92 ARG HB2 H 1 2.18 0.01 . 1 . . . . . . . . 5311 1 971 . 1 1 92 92 ARG HB3 H 1 2.18 0.01 . 1 . . . . . . . . 5311 1 972 . 1 1 92 92 ARG HD2 H 1 3.56 0.01 . 1 . . . . . . . . 5311 1 973 . 1 1 92 92 ARG HD3 H 1 3.44 0.01 . 1 . . . . . . . . 5311 1 974 . 1 1 92 92 ARG H H 1 8.63 0.01 . 1 . . . . . . . . 5311 1 975 . 1 1 93 93 GLU N N 15 120.27 0.1 . 1 . . . . . . . . 5311 1 976 . 1 1 93 93 GLU C C 13 178.91 0.1 . 1 . . . . . . . . 5311 1 977 . 1 1 93 93 GLU CA C 13 59.85 0.1 . 1 . . . . . . . . 5311 1 978 . 1 1 93 93 GLU CB C 13 29.45 0.1 . 1 . . . . . . . . 5311 1 979 . 1 1 93 93 GLU CG C 13 36.46 0.1 . 1 . . . . . . . . 5311 1 980 . 1 1 93 93 GLU HA H 1 4.12 0.01 . 1 . . . . . . . . 5311 1 981 . 1 1 93 93 GLU HB2 H 1 2.23 0.01 . 1 . . . . . . . . 5311 1 982 . 1 1 93 93 GLU HB3 H 1 2.15 0.01 . 1 . . . . . . . . 5311 1 983 . 1 1 93 93 GLU HG2 H 1 2.45 0.01 . 1 . . . . . . . . 5311 1 984 . 1 1 93 93 GLU HG3 H 1 2.29 0.01 . 1 . . . . . . . . 5311 1 985 . 1 1 93 93 GLU H H 1 7.94 0.01 . 1 . . . . . . . . 5311 1 986 . 1 1 94 94 ALA N N 15 123.29 0.1 . 1 . . . . . . . . 5311 1 987 . 1 1 94 94 ALA C C 13 182.11 0.1 . 1 . . . . . . . . 5311 1 988 . 1 1 94 94 ALA CA C 13 55.35 0.1 . 1 . . . . . . . . 5311 1 989 . 1 1 94 94 ALA CB C 13 18.03 0.1 . 1 . . . . . . . . 5311 1 990 . 1 1 94 94 ALA HA H 1 4.27 0.01 . 1 . . . . . . . . 5311 1 991 . 1 1 94 94 ALA H H 1 8.40 0.01 . 1 . . . . . . . . 5311 1 992 . 1 1 94 94 ALA HB1 H 1 1.63 0.01 . 1 . . . . . . . . 5311 1 993 . 1 1 94 94 ALA HB2 H 1 1.63 0.01 . 1 . . . . . . . . 5311 1 994 . 1 1 94 94 ALA HB3 H 1 1.63 0.01 . 1 . . . . . . . . 5311 1 995 . 1 1 95 95 LEU N N 15 120.49 0.1 . 1 . . . . . . . . 5311 1 996 . 1 1 95 95 LEU C C 13 178.21 0.1 . 1 . . . . . . . . 5311 1 997 . 1 1 95 95 LEU CA C 13 58.23 0.1 . 1 . . . . . . . . 5311 1 998 . 1 1 95 95 LEU CB C 13 41.67 0.1 . 1 . . . . . . . . 5311 1 999 . 1 1 95 95 LEU CD1 C 13 24.11 0.1 . 1 . . . . . . . . 5311 1 1000 . 1 1 95 95 LEU HA H 1 4.11 0.01 . 1 . . . . . . . . 5311 1 1001 . 1 1 95 95 LEU HB2 H 1 2.12 0.01 . 1 . . . . . . . . 5311 1 1002 . 1 1 95 95 LEU HB3 H 1 1.41 0.01 . 1 . . . . . . . . 5311 1 1003 . 1 1 95 95 LEU H H 1 8.74 0.01 . 1 . . . . . . . . 5311 1 1004 . 1 1 95 95 LEU HD11 H 1 1.02 0.01 . 1 . . . . . . . . 5311 1 1005 . 1 1 95 95 LEU HD12 H 1 1.02 0.01 . 1 . . . . . . . . 5311 1 1006 . 1 1 95 95 LEU HD13 H 1 1.02 0.01 . 1 . . . . . . . . 5311 1 1007 . 1 1 95 95 LEU HD21 H 1 0.97 0.01 . 1 . . . . . . . . 5311 1 1008 . 1 1 95 95 LEU HD22 H 1 0.97 0.01 . 1 . . . . . . . . 5311 1 1009 . 1 1 95 95 LEU HD23 H 1 0.97 0.01 . 1 . . . . . . . . 5311 1 1010 . 1 1 96 96 GLN N N 15 119.76 0.1 . 5 . . . . . . . . 5311 1 1011 . 1 1 96 96 GLN C C 13 179.31 0.1 . 1 . . . . . . . . 5311 1 1012 . 1 1 96 96 GLN CA C 13 59.48 0.1 . 1 . . . . . . . . 5311 1 1013 . 1 1 96 96 GLN CB C 13 28.39 0.1 . 1 . . . . . . . . 5311 1 1014 . 1 1 96 96 GLN CG C 13 34.36 0.1 . 1 . . . . . . . . 5311 1 1015 . 1 1 96 96 GLN HA H 1 3.94 0.01 . 1 . . . . . . . . 5311 1 1016 . 1 1 96 96 GLN HB2 H 1 2.25 0.01 . 1 . . . . . . . . 5311 1 1017 . 1 1 96 96 GLN HB3 H 1 2.12 0.01 . 1 . . . . . . . . 5311 1 1018 . 1 1 96 96 GLN HG2 H 1 2.52 0.01 . 1 . . . . . . . . 5311 1 1019 . 1 1 96 96 GLN HG3 H 1 2.31 0.01 . 1 . . . . . . . . 5311 1 1020 . 1 1 96 96 GLN H H 1 8.35 0.01 . 5 . . . . . . . . 5311 1 1021 . 1 1 97 97 HIS N N 15 117.38 0.1 . 1 . . . . . . . . 5311 1 1022 . 1 1 97 97 HIS C C 13 177.80 0.1 . 1 . . . . . . . . 5311 1 1023 . 1 1 97 97 HIS CA C 13 58.85 0.1 . 1 . . . . . . . . 5311 1 1024 . 1 1 97 97 HIS CB C 13 28.84 0.1 . 1 . . . . . . . . 5311 1 1025 . 1 1 97 97 HIS HA H 1 4.44 0.01 . 1 . . . . . . . . 5311 1 1026 . 1 1 97 97 HIS HB2 H 1 3.34 0.01 . 1 . . . . . . . . 5311 1 1027 . 1 1 97 97 HIS HB3 H 1 3.34 0.01 . 1 . . . . . . . . 5311 1 1028 . 1 1 97 97 HIS H H 1 8.20 0.01 . 1 . . . . . . . . 5311 1 1029 . 1 1 98 98 ALA N N 15 122.56 0.1 . 5 . . . . . . . . 5311 1 1030 . 1 1 98 98 ALA C C 13 179.21 0.1 . 1 . . . . . . . . 5311 1 1031 . 1 1 98 98 ALA CA C 13 54.63 0.1 . 1 . . . . . . . . 5311 1 1032 . 1 1 98 98 ALA CB C 13 18.71 0.1 . 1 . . . . . . . . 5311 1 1033 . 1 1 98 98 ALA HA H 1 4.19 0.01 . 1 . . . . . . . . 5311 1 1034 . 1 1 98 98 ALA H H 1 8.09 0.01 . 5 . . . . . . . . 5311 1 1035 . 1 1 98 98 ALA HB1 H 1 1.66 0.01 . 1 . . . . . . . . 5311 1 1036 . 1 1 98 98 ALA HB2 H 1 1.66 0.01 . 1 . . . . . . . . 5311 1 1037 . 1 1 98 98 ALA HB3 H 1 1.66 0.01 . 1 . . . . . . . . 5311 1 1038 . 1 1 99 99 MET N N 15 117.18 0.1 . 1 . . . . . . . . 5311 1 1039 . 1 1 99 99 MET C C 13 177.01 0.1 . 1 . . . . . . . . 5311 1 1040 . 1 1 99 99 MET CA C 13 57.78 0.1 . 1 . . . . . . . . 5311 1 1041 . 1 1 99 99 MET CB C 13 34.25 0.1 . 1 . . . . . . . . 5311 1 1042 . 1 1 99 99 MET CE C 13 16.01 0.1 . 1 . . . . . . . . 5311 1 1043 . 1 1 99 99 MET CG C 13 31.46 0.1 . 1 . . . . . . . . 5311 1 1044 . 1 1 99 99 MET HA H 1 3.46 0.01 . 1 . . . . . . . . 5311 1 1045 . 1 1 99 99 MET HB2 H 1 1.91 0.01 . 1 . . . . . . . . 5311 1 1046 . 1 1 99 99 MET HB3 H 1 1.63 0.01 . 1 . . . . . . . . 5311 1 1047 . 1 1 99 99 MET HE1 H 1 1.83 0.01 . 1 . . . . . . . . 5311 1 1048 . 1 1 99 99 MET HE2 H 1 1.83 0.01 . 1 . . . . . . . . 5311 1 1049 . 1 1 99 99 MET HE3 H 1 1.83 0.01 . 1 . . . . . . . . 5311 1 1050 . 1 1 99 99 MET HG2 H 1 1.74 0.01 . 1 . . . . . . . . 5311 1 1051 . 1 1 99 99 MET HG3 H 1 1.04 0.01 . 1 . . . . . . . . 5311 1 1052 . 1 1 99 99 MET H H 1 7.96 0.01 . 1 . . . . . . . . 5311 1 1053 . 1 1 100 100 GLY N N 15 107.18 0.1 . 1 . . . . . . . . 5311 1 1054 . 1 1 100 100 GLY C C 13 174.41 0.1 . 1 . . . . . . . . 5311 1 1055 . 1 1 100 100 GLY CA C 13 45.94 0.1 . 1 . . . . . . . . 5311 1 1056 . 1 1 100 100 GLY HA2 H 1 3.93 0.01 . 1 . . . . . . . . 5311 1 1057 . 1 1 100 100 GLY HA3 H 1 3.93 0.01 . 1 . . . . . . . . 5311 1 1058 . 1 1 100 100 GLY H H 1 7.58 0.01 . 1 . . . . . . . . 5311 1 1059 . 1 1 101 101 ILE N N 15 119.67 0.1 . 1 . . . . . . . . 5311 1 1060 . 1 1 101 101 ILE C C 13 176.21 0.1 . 1 . . . . . . . . 5311 1 1061 . 1 1 101 101 ILE CA C 13 61.46 0.1 . 1 . . . . . . . . 5311 1 1062 . 1 1 101 101 ILE CB C 13 38.55 0.1 . 1 . . . . . . . . 5311 1 1063 . 1 1 101 101 ILE CD1 C 13 12.89 0.1 . 1 . . . . . . . . 5311 1 1064 . 1 1 101 101 ILE CG1 C 13 27.26 0.1 . 1 . . . . . . . . 5311 1 1065 . 1 1 101 101 ILE CG2 C 13 17.37 0.1 . 1 . . . . . . . . 5311 1 1066 . 1 1 101 101 ILE HA H 1 4.11 0.01 . 1 . . . . . . . . 5311 1 1067 . 1 1 101 101 ILE HB H 1 1.82 0.01 . 1 . . . . . . . . 5311 1 1068 . 1 1 101 101 ILE HG12 H 1 1.13 0.01 . 1 . . . . . . . . 5311 1 1069 . 1 1 101 101 ILE HG13 H 1 1.35 0.01 . 1 . . . . . . . . 5311 1 1070 . 1 1 101 101 ILE H H 1 7.57 0.01 . 1 . . . . . . . . 5311 1 1071 . 1 1 101 101 ILE HD11 H 1 0.83 0.01 . 1 . . . . . . . . 5311 1 1072 . 1 1 101 101 ILE HD12 H 1 0.83 0.01 . 1 . . . . . . . . 5311 1 1073 . 1 1 101 101 ILE HD13 H 1 0.83 0.01 . 1 . . . . . . . . 5311 1 1074 . 1 1 101 101 ILE HG21 H 1 0.82 0.01 . 1 . . . . . . . . 5311 1 1075 . 1 1 101 101 ILE HG22 H 1 0.82 0.01 . 1 . . . . . . . . 5311 1 1076 . 1 1 101 101 ILE HG23 H 1 0.82 0.01 . 1 . . . . . . . . 5311 1 1077 . 1 1 102 102 HIS N N 15 123.08 0.1 . 1 . . . . . . . . 5311 1 1078 . 1 1 102 102 HIS C C 13 174.31 0.1 . 1 . . . . . . . . 5311 1 1079 . 1 1 102 102 HIS CA C 13 55.65 0.1 . 1 . . . . . . . . 5311 1 1080 . 1 1 102 102 HIS CB C 13 29.52 0.1 . 1 . . . . . . . . 5311 1 1081 . 1 1 102 102 HIS HA H 1 4.68 0.01 . 1 . . . . . . . . 5311 1 1082 . 1 1 102 102 HIS HB2 H 1 3.26 0.01 . 1 . . . . . . . . 5311 1 1083 . 1 1 102 102 HIS HB3 H 1 3.16 0.01 . 1 . . . . . . . . 5311 1 1084 . 1 1 102 102 HIS H H 1 8.38 0.01 . 1 . . . . . . . . 5311 1 1085 . 1 1 103 103 ALA N N 15 125.68 0.1 . 1 . . . . . . . . 5311 1 1086 . 1 1 103 103 ALA C C 13 177.21 0.1 . 1 . . . . . . . . 5311 1 1087 . 1 1 103 103 ALA CA C 13 52.74 0.1 . 1 . . . . . . . . 5311 1 1088 . 1 1 103 103 ALA CB C 13 19.59 0.1 . 1 . . . . . . . . 5311 1 1089 . 1 1 103 103 ALA HA H 1 4.33 0.01 . 1 . . . . . . . . 5311 1 1090 . 1 1 103 103 ALA H H 1 8.23 0.01 . 1 . . . . . . . . 5311 1 1091 . 1 1 103 103 ALA HB1 H 1 1.41 0.01 . 1 . . . . . . . . 5311 1 1092 . 1 1 103 103 ALA HB2 H 1 1.41 0.01 . 1 . . . . . . . . 5311 1 1093 . 1 1 103 103 ALA HB3 H 1 1.41 0.01 . 1 . . . . . . . . 5311 1 1094 . 1 1 104 104 ASP N N 15 120.29 0.1 . 1 . . . . . . . . 5311 1 1095 . 1 1 104 104 ASP C C 13 176.11 0.1 . 1 . . . . . . . . 5311 1 1096 . 1 1 104 104 ASP CA C 13 54.57 0.1 . 1 . . . . . . . . 5311 1 1097 . 1 1 104 104 ASP CB C 13 41.32 0.1 . 1 . . . . . . . . 5311 1 1098 . 1 1 104 104 ASP HA H 1 4.62 0.01 . 1 . . . . . . . . 5311 1 1099 . 1 1 104 104 ASP HB2 H 1 2.71 0.01 . 1 . . . . . . . . 5311 1 1100 . 1 1 104 104 ASP HB3 H 1 2.63 0.01 . 1 . . . . . . . . 5311 1 1101 . 1 1 104 104 ASP H H 1 8.43 0.01 . 1 . . . . . . . . 5311 1 1102 . 1 1 105 105 ILE N N 15 121.56 0.1 . 1 . . . . . . . . 5311 1 1103 . 1 1 105 105 ILE C C 13 176.21 0.1 . 1 . . . . . . . . 5311 1 1104 . 1 1 105 105 ILE CA C 13 61.23 0.1 . 1 . . . . . . . . 5311 1 1105 . 1 1 105 105 ILE CB C 13 38.84 0.1 . 1 . . . . . . . . 5311 1 1106 . 1 1 105 105 ILE CD1 C 13 12.94 0.1 . 1 . . . . . . . . 5311 1 1107 . 1 1 105 105 ILE CG1 C 13 27.31 0.1 . 1 . . . . . . . . 5311 1 1108 . 1 1 105 105 ILE CG2 C 13 17.80 0.1 . 1 . . . . . . . . 5311 1 1109 . 1 1 105 105 ILE HA H 1 4.24 0.01 . 1 . . . . . . . . 5311 1 1110 . 1 1 105 105 ILE HB H 1 1.89 0.01 . 1 . . . . . . . . 5311 1 1111 . 1 1 105 105 ILE HG12 H 1 1.21 0.01 . 1 . . . . . . . . 5311 1 1112 . 1 1 105 105 ILE HG13 H 1 1.51 0.01 . 1 . . . . . . . . 5311 1 1113 . 1 1 105 105 ILE H H 1 8.06 0.01 . 1 . . . . . . . . 5311 1 1114 . 1 1 105 105 ILE HD11 H 1 0.88 0.01 . 1 . . . . . . . . 5311 1 1115 . 1 1 105 105 ILE HD12 H 1 0.88 0.01 . 1 . . . . . . . . 5311 1 1116 . 1 1 105 105 ILE HD13 H 1 0.88 0.01 . 1 . . . . . . . . 5311 1 1117 . 1 1 105 105 ILE HG21 H 1 0.90 0.01 . 1 . . . . . . . . 5311 1 1118 . 1 1 105 105 ILE HG22 H 1 0.90 0.01 . 1 . . . . . . . . 5311 1 1119 . 1 1 105 105 ILE HG23 H 1 0.90 0.01 . 1 . . . . . . . . 5311 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 1029 5311 1 1 1010 5311 1 1 455 5311 1 1 68 5311 1 2 1034 5311 1 2 1020 5311 1 2 462 5311 1 2 77 5311 1 3 83 5311 1 3 82 5311 1 3 81 5311 1 3 80 5311 1 3 79 5311 1 3 78 5311 1 4 232 5311 1 4 231 5311 1 4 230 5311 1 5 803 5311 1 5 802 5311 1 5 801 5311 1 5 800 5311 1 6 895 5311 1 6 894 5311 1 stop_ save_