data_18181 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18181 _Entry.Title ; Solution structure of GspC-HR of typeII secretion system ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-05 _Entry.Accession_date 2012-01-05 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Shuang Gu . . . 18181 2 Geoff Kelly . . . 18181 3 Richard Pickersgill . . . 18181 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18181 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID GspC . 18181 OutC . 18181 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18181 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 260 18181 '15N chemical shifts' 72 18181 '1H chemical shifts' 436 18181 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 2 . . 2012-05-10 2012-01-11 update BMRB 'update entry citation' 18181 1 . . 2012-03-09 2012-01-11 original author 'original release' 18181 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LNV 'BMRB Entry Tracking System' 18181 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18181 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 22253442 _Citation.Full_citation . _Citation.Title 'Solution structure of homology region (HR) domain of type II secretion system.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 287 _Citation.Journal_issue 12 _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 9072 _Citation.Page_last 9080 _Citation.Year 2012 _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 Shuang Gu . . . 18181 1 2 Geoff Kelly . . . 18181 1 3 Xiaohui Wang . . . 18181 1 4 Tom Frenkiel . . . 18181 1 5 Vladimir Shevchik . E. . 18181 1 6 Richard Pickersgill . W. . 18181 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18181 _Assembly.ID 1 _Assembly.Name 'GspC-HR of typeII secretion system' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'GspC-HR of typeII secretion system' 1 $entity A . yes native no no . . . 18181 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 18181 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; GSHMLEMAGALDASQMSNLP PSTLNLSLTGVMAGDDDSRS IAIISKDNEQFSRGVNEEVP GYNAKIVSIRPDRVVLQYQG RYEVLGLYSQEDSGSDGVPG AQVR ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 11138.382 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2LNV . "Solution Structure Of Gspc-Hr Of Typeii Secretion System" . . . . . 100.00 104 100.00 100.00 3.17e-67 . . . . 18181 1 2 no EMBL CAA46369 . "outC [Dickeya chrysanthemi]" . . . . . 92.31 272 100.00 100.00 1.47e-58 . . . . 18181 1 3 no GB ADM99377 . "General secretion pathway protein C [Dickeya dadantii 3937]" . . . . . 92.31 272 100.00 100.00 1.47e-58 . . . . 18181 1 4 no REF WP_013318811 . "type II secretion system protein GspC [Dickeya dadantii]" . . . . . 92.31 272 100.00 100.00 1.47e-58 . . . . 18181 1 5 no REF WP_038923436 . "type II secretion system protein GspC [Dickeya dadantii]" . . . . . 92.31 272 97.92 97.92 6.35e-57 . . . . 18181 1 6 no SP Q01564 . "RecName: Full=Type II secretion system protein C; Short=T2SS protein C; AltName: Full=General secretion pathway protein C; AltN" . . . . . 92.31 272 100.00 100.00 1.47e-58 . . . . 18181 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 70 GLY . 18181 1 2 71 SER . 18181 1 3 72 HIS . 18181 1 4 73 MET . 18181 1 5 74 LEU . 18181 1 6 75 GLU . 18181 1 7 76 MET . 18181 1 8 77 ALA . 18181 1 9 78 GLY . 18181 1 10 79 ALA . 18181 1 11 80 LEU . 18181 1 12 81 ASP . 18181 1 13 82 ALA . 18181 1 14 83 SER . 18181 1 15 84 GLN . 18181 1 16 85 MET . 18181 1 17 86 SER . 18181 1 18 87 ASN . 18181 1 19 88 LEU . 18181 1 20 89 PRO . 18181 1 21 90 PRO . 18181 1 22 91 SER . 18181 1 23 92 THR . 18181 1 24 93 LEU . 18181 1 25 94 ASN . 18181 1 26 95 LEU . 18181 1 27 96 SER . 18181 1 28 97 LEU . 18181 1 29 98 THR . 18181 1 30 99 GLY . 18181 1 31 100 VAL . 18181 1 32 101 MET . 18181 1 33 102 ALA . 18181 1 34 103 GLY . 18181 1 35 104 ASP . 18181 1 36 105 ASP . 18181 1 37 106 ASP . 18181 1 38 107 SER . 18181 1 39 108 ARG . 18181 1 40 109 SER . 18181 1 41 110 ILE . 18181 1 42 111 ALA . 18181 1 43 112 ILE . 18181 1 44 113 ILE . 18181 1 45 114 SER . 18181 1 46 115 LYS . 18181 1 47 116 ASP . 18181 1 48 117 ASN . 18181 1 49 118 GLU . 18181 1 50 119 GLN . 18181 1 51 120 PHE . 18181 1 52 121 SER . 18181 1 53 122 ARG . 18181 1 54 123 GLY . 18181 1 55 124 VAL . 18181 1 56 125 ASN . 18181 1 57 126 GLU . 18181 1 58 127 GLU . 18181 1 59 128 VAL . 18181 1 60 129 PRO . 18181 1 61 130 GLY . 18181 1 62 131 TYR . 18181 1 63 132 ASN . 18181 1 64 133 ALA . 18181 1 65 134 LYS . 18181 1 66 135 ILE . 18181 1 67 136 VAL . 18181 1 68 137 SER . 18181 1 69 138 ILE . 18181 1 70 139 ARG . 18181 1 71 140 PRO . 18181 1 72 141 ASP . 18181 1 73 142 ARG . 18181 1 74 143 VAL . 18181 1 75 144 VAL . 18181 1 76 145 LEU . 18181 1 77 146 GLN . 18181 1 78 147 TYR . 18181 1 79 148 GLN . 18181 1 80 149 GLY . 18181 1 81 150 ARG . 18181 1 82 151 TYR . 18181 1 83 152 GLU . 18181 1 84 153 VAL . 18181 1 85 154 LEU . 18181 1 86 155 GLY . 18181 1 87 156 LEU . 18181 1 88 157 TYR . 18181 1 89 158 SER . 18181 1 90 159 GLN . 18181 1 91 160 GLU . 18181 1 92 161 ASP . 18181 1 93 162 SER . 18181 1 94 163 GLY . 18181 1 95 164 SER . 18181 1 96 165 ASP . 18181 1 97 166 GLY . 18181 1 98 167 VAL . 18181 1 99 168 PRO . 18181 1 100 169 GLY . 18181 1 101 170 ALA . 18181 1 102 171 GLN . 18181 1 103 172 VAL . 18181 1 104 173 ARG . 18181 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 18181 1 . SER 2 2 18181 1 . HIS 3 3 18181 1 . MET 4 4 18181 1 . LEU 5 5 18181 1 . GLU 6 6 18181 1 . MET 7 7 18181 1 . ALA 8 8 18181 1 . GLY 9 9 18181 1 . ALA 10 10 18181 1 . LEU 11 11 18181 1 . ASP 12 12 18181 1 . ALA 13 13 18181 1 . SER 14 14 18181 1 . GLN 15 15 18181 1 . MET 16 16 18181 1 . SER 17 17 18181 1 . ASN 18 18 18181 1 . LEU 19 19 18181 1 . PRO 20 20 18181 1 . PRO 21 21 18181 1 . SER 22 22 18181 1 . THR 23 23 18181 1 . LEU 24 24 18181 1 . ASN 25 25 18181 1 . LEU 26 26 18181 1 . SER 27 27 18181 1 . LEU 28 28 18181 1 . THR 29 29 18181 1 . GLY 30 30 18181 1 . VAL 31 31 18181 1 . MET 32 32 18181 1 . ALA 33 33 18181 1 . GLY 34 34 18181 1 . ASP 35 35 18181 1 . ASP 36 36 18181 1 . ASP 37 37 18181 1 . SER 38 38 18181 1 . ARG 39 39 18181 1 . SER 40 40 18181 1 . ILE 41 41 18181 1 . ALA 42 42 18181 1 . ILE 43 43 18181 1 . ILE 44 44 18181 1 . SER 45 45 18181 1 . LYS 46 46 18181 1 . ASP 47 47 18181 1 . ASN 48 48 18181 1 . GLU 49 49 18181 1 . GLN 50 50 18181 1 . PHE 51 51 18181 1 . SER 52 52 18181 1 . ARG 53 53 18181 1 . GLY 54 54 18181 1 . VAL 55 55 18181 1 . ASN 56 56 18181 1 . GLU 57 57 18181 1 . GLU 58 58 18181 1 . VAL 59 59 18181 1 . PRO 60 60 18181 1 . GLY 61 61 18181 1 . TYR 62 62 18181 1 . ASN 63 63 18181 1 . ALA 64 64 18181 1 . LYS 65 65 18181 1 . ILE 66 66 18181 1 . VAL 67 67 18181 1 . SER 68 68 18181 1 . ILE 69 69 18181 1 . ARG 70 70 18181 1 . PRO 71 71 18181 1 . ASP 72 72 18181 1 . ARG 73 73 18181 1 . VAL 74 74 18181 1 . VAL 75 75 18181 1 . LEU 76 76 18181 1 . GLN 77 77 18181 1 . TYR 78 78 18181 1 . GLN 79 79 18181 1 . GLY 80 80 18181 1 . ARG 81 81 18181 1 . TYR 82 82 18181 1 . GLU 83 83 18181 1 . VAL 84 84 18181 1 . LEU 85 85 18181 1 . GLY 86 86 18181 1 . LEU 87 87 18181 1 . TYR 88 88 18181 1 . SER 89 89 18181 1 . GLN 90 90 18181 1 . GLU 91 91 18181 1 . ASP 92 92 18181 1 . SER 93 93 18181 1 . GLY 94 94 18181 1 . SER 95 95 18181 1 . ASP 96 96 18181 1 . GLY 97 97 18181 1 . VAL 98 98 18181 1 . PRO 99 99 18181 1 . GLY 100 100 18181 1 . ALA 101 101 18181 1 . GLN 102 102 18181 1 . VAL 103 103 18181 1 . ARG 104 104 18181 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 18181 _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 $entity . 204038 organism . 'Dickeya dadantii' 'Dickeya dadantii' . . Bacteria . Dickeya dadantii . . . . . . . . . . . . . . . . . . . . . 18181 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 18181 _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 $entity . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET14b . . . . . . 18181 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18181 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details ; 0.5mM 15N 13C OutC-HRF3 20mM Tis pH7.0 ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 OutC-HRF3 '[U-100% 13C; U-100% 15N]' . . 1 $entity . . 0.5 . . mM . . . . 18181 1 2 Tis 'natural abundance' . . . . . . 20 . . mM . . . . 18181 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 18181 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 18181 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 18181 _Sample_condition_list.ID 1 _Sample_condition_list.Details ; 20mM Tris pH7.0 ; loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0 . M 18181 1 pH 7.0 . pH 18181 1 pressure 1 . atm 18181 1 temperature 288 . K 18181 1 stop_ save_ ############################ # Computer software used # ############################ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 18181 _Software.ID 1 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 18181 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18181 1 stop_ save_ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 18181 _Software.ID 2 _Software.Name ARIA _Software.Version 1.2 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 18181 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 18181 2 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 18181 _Software.ID 3 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 18181 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 18181 3 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18181 _Software.ID 4 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18181 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18181 4 stop_ save_ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 18181 _Software.ID 5 _Software.Name VNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Varian . . 18181 5 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18181 5 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 18181 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'MRC NMR centre UK' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18181 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'MRC NMR centre UK' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18181 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'MRC NMR centre UK' _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_spectrometer_4 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_4 _NMR_spectrometer.Entry_ID 18181 _NMR_spectrometer.ID 4 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 18181 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 'MRC NMR centre UK' . . 18181 1 2 spectrometer_2 Bruker Avance . 600 'MRC NMR centre UK' . . 18181 1 3 spectrometer_3 Varian INOVA . 800 'MRC NMR centre UK' . . 18181 1 4 spectrometer_4 Varian INOVA . 600 . . . 18181 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 18181 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18181 1 2 '3D HNCACB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18181 1 3 '3D CBCA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18181 1 4 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18181 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18181 1 6 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18181 1 7 '3D HNCO' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18181 1 8 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18181 1 9 '3D HBHA(CO)NH' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18181 1 10 '3D 1H-13C NOESY aliphatic' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18181 1 11 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18181 1 12 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . . . . . . . . . . . . . . . . . . . 18181 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 18181 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 18181 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18181 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18181 1 P 31 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.404808636 . . . . . . . . . 18181 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 18181 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 18181 1 2 '3D HNCACB' . . . 18181 1 3 '3D CBCA(CO)NH' . . . 18181 1 4 '3D 1H-15N TOCSY' . . . 18181 1 5 '3D 1H-15N NOESY' . . . 18181 1 6 '3D HNHA' . . . 18181 1 7 '3D HNCO' . . . 18181 1 8 '2D 1H-13C HSQC' . . . 18181 1 9 '3D HBHA(CO)NH' . . . 18181 1 10 '3D 1H-13C NOESY aliphatic' . . . 18181 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 22 22 SER H H 1 8.64 0.0000 . . . . . A 91 SER H . 18181 1 2 . 1 1 22 22 SER HA H 1 4.17 0.0006 . . . . . A 91 SER HA . 18181 1 3 . 1 1 22 22 SER HB2 H 1 3.54 0.0008 . . . . . A 91 SER HB2 . 18181 1 4 . 1 1 22 22 SER HB3 H 1 3.48 0.0007 . . . . . A 91 SER HB3 . 18181 1 5 . 1 1 22 22 SER C C 13 177.02 0.0007 . . . . . A 91 SER C . 18181 1 6 . 1 1 22 22 SER CA C 13 58.48 0.0002 . . . . . A 91 SER CA . 18181 1 7 . 1 1 22 22 SER CB C 13 64.42 0.0006 . . . . . A 91 SER CB . 18181 1 8 . 1 1 22 22 SER N N 15 115.32 0.0479 . . . . . A 91 SER N . 18181 1 9 . 1 1 23 23 THR H H 1 8.89 0.0009 . . . . . A 92 THR H . 18181 1 10 . 1 1 23 23 THR HA H 1 4.46 0.0000 . . . . . A 92 THR HA . 18181 1 11 . 1 1 23 23 THR HB H 1 4.46 0.0005 . . . . . A 92 THR HB . 18181 1 12 . 1 1 23 23 THR HG21 H 1 1.18 0.0000 . . . . . A 92 THR HG21 . 18181 1 13 . 1 1 23 23 THR HG22 H 1 1.18 0.0000 . . . . . A 92 THR HG22 . 18181 1 14 . 1 1 23 23 THR HG23 H 1 1.18 0.0000 . . . . . A 92 THR HG23 . 18181 1 15 . 1 1 23 23 THR C C 13 174.81 0.0002 . . . . . A 92 THR C . 18181 1 16 . 1 1 23 23 THR CA C 13 61.26 0.0008 . . . . . A 92 THR CA . 18181 1 17 . 1 1 23 23 THR CB C 13 68.78 0.0005 . . . . . A 92 THR CB . 18181 1 18 . 1 1 23 23 THR CG2 C 13 21.65 0.0008 . . . . . A 92 THR CG2 . 18181 1 19 . 1 1 23 23 THR N N 15 118.30 0.0006 . . . . . A 92 THR N . 18181 1 20 . 1 1 24 24 LEU H H 1 7.68 0.0002 . . . . . A 93 LEU H . 18181 1 21 . 1 1 24 24 LEU HA H 1 4.14 0.0004 . . . . . A 93 LEU HA . 18181 1 22 . 1 1 24 24 LEU C C 13 177.33 0.0001 . . . . . A 93 LEU C . 18181 1 23 . 1 1 24 24 LEU CA C 13 54.82 0.0005 . . . . . A 93 LEU CA . 18181 1 24 . 1 1 24 24 LEU CB C 13 41.64 0.0008 . . . . . A 93 LEU CB . 18181 1 25 . 1 1 24 24 LEU N N 15 122.25 0.0008 . . . . . A 93 LEU N . 18181 1 26 . 1 1 25 25 ASN H H 1 7.92 0.0002 . . . . . A 94 ASN H . 18181 1 27 . 1 1 25 25 ASN HA H 1 4.84 0.0000 . . . . . A 94 ASN HA . 18181 1 28 . 1 1 25 25 ASN HB2 H 1 3.03 0.0001 . . . . . A 94 ASN HB2 . 18181 1 29 . 1 1 25 25 ASN HB3 H 1 2.74 0.0009 . . . . . A 94 ASN HB3 . 18181 1 30 . 1 1 25 25 ASN HD21 H 1 7.64 0.0000 . . . . . A 94 ASN HD21 . 18181 1 31 . 1 1 25 25 ASN HD22 H 1 7.02 0.0000 . . . . . A 94 ASN HD22 . 18181 1 32 . 1 1 25 25 ASN C C 13 173.79 0.0006 . . . . . A 94 ASN C . 18181 1 33 . 1 1 25 25 ASN CA C 13 52.74 0.0006 . . . . . A 94 ASN CA . 18181 1 34 . 1 1 25 25 ASN CB C 13 36.29 0.0003 . . . . . A 94 ASN CB . 18181 1 35 . 1 1 25 25 ASN N N 15 120.26 0.0004 . . . . . A 94 ASN N . 18181 1 36 . 1 1 25 25 ASN ND2 N 15 112.28 0.0000 . . . . . A 94 ASN ND2 . 18181 1 37 . 1 1 26 26 LEU H H 1 7.99 0.0004 . . . . . A 95 LEU H . 18181 1 38 . 1 1 26 26 LEU HA H 1 4.84 0.0007 . . . . . A 95 LEU HA . 18181 1 39 . 1 1 26 26 LEU HB2 H 1 1.48 0.0008 . . . . . A 95 LEU HB2 . 18181 1 40 . 1 1 26 26 LEU HB3 H 1 1.34 0.0000 . . . . . A 95 LEU HB3 . 18181 1 41 . 1 1 26 26 LEU HG H 1 0.61 0.0182 . . . . . A 95 LEU HG . 18181 1 42 . 1 1 26 26 LEU HD11 H 1 0.96 0.0000 . . . . . A 95 LEU HD11 . 18181 1 43 . 1 1 26 26 LEU HD12 H 1 0.96 0.0000 . . . . . A 95 LEU HD12 . 18181 1 44 . 1 1 26 26 LEU HD13 H 1 0.96 0.0000 . . . . . A 95 LEU HD13 . 18181 1 45 . 1 1 26 26 LEU HD21 H 1 0.68 0.0000 . . . . . A 95 LEU HD21 . 18181 1 46 . 1 1 26 26 LEU HD22 H 1 0.68 0.0160 . . . . . A 95 LEU HD22 . 18181 1 47 . 1 1 26 26 LEU HD23 H 1 0.68 0.0000 . . . . . A 95 LEU HD23 . 18181 1 48 . 1 1 26 26 LEU C C 13 175.48 0.0002 . . . . . A 95 LEU C . 18181 1 49 . 1 1 26 26 LEU CA C 13 53.36 0.0009 . . . . . A 95 LEU CA . 18181 1 50 . 1 1 26 26 LEU CB C 13 46.83 0.0001 . . . . . A 95 LEU CB . 18181 1 51 . 1 1 26 26 LEU CG C 13 26.34 0.0001 . . . . . A 95 LEU CG . 18181 1 52 . 1 1 26 26 LEU CD1 C 13 24.58 0.0085 . . . . . A 95 LEU CD1 . 18181 1 53 . 1 1 26 26 LEU CD2 C 13 24.58 0.0005 . . . . . A 95 LEU CD2 . 18181 1 54 . 1 1 26 26 LEU N N 15 121.25 0.0003 . . . . . A 95 LEU N . 18181 1 55 . 1 1 27 27 SER H H 1 8.43 0.0000 . . . . . A 96 SER H . 18181 1 56 . 1 1 27 27 SER HA H 1 4.87 0.0031 . . . . . A 96 SER HA . 18181 1 57 . 1 1 27 27 SER HB2 H 1 3.64 0.0009 . . . . . A 96 SER HB2 . 18181 1 58 . 1 1 27 27 SER HB3 H 1 3.60 0.0006 . . . . . A 96 SER HB3 . 18181 1 59 . 1 1 27 27 SER C C 13 172.59 0.0247 . . . . . A 96 SER C . 18181 1 60 . 1 1 27 27 SER CA C 13 56.77 0.0058 . . . . . A 96 SER CA . 18181 1 61 . 1 1 27 27 SER CB C 13 65.63 0.0002 . . . . . A 96 SER CB . 18181 1 62 . 1 1 27 27 SER N N 15 112.07 0.0012 . . . . . A 96 SER N . 18181 1 63 . 1 1 28 28 LEU H H 1 9.44 0.0001 . . . . . A 97 LEU H . 18181 1 64 . 1 1 28 28 LEU HA H 1 4.78 0.0024 . . . . . A 97 LEU HA . 18181 1 65 . 1 1 28 28 LEU HB2 H 1 2.09 0.0040 . . . . . A 97 LEU HB2 . 18181 1 66 . 1 1 28 28 LEU HB3 H 1 2.09 0.0010 . . . . . A 97 LEU HB3 . 18181 1 67 . 1 1 28 28 LEU HG H 1 1.25 0.0080 . . . . . A 97 LEU HG . 18181 1 68 . 1 1 28 28 LEU HD11 H 1 1.63 0.0010 . . . . . A 97 LEU HD11 . 18181 1 69 . 1 1 28 28 LEU HD12 H 1 1.63 0.0000 . . . . . A 97 LEU HD12 . 18181 1 70 . 1 1 28 28 LEU HD13 H 1 1.63 0.0030 . . . . . A 97 LEU HD13 . 18181 1 71 . 1 1 28 28 LEU HD21 H 1 0.66 0.0020 . . . . . A 97 LEU HD21 . 18181 1 72 . 1 1 28 28 LEU HD22 H 1 0.66 0.0000 . . . . . A 97 LEU HD22 . 18181 1 73 . 1 1 28 28 LEU HD23 H 1 0.66 0.0000 . . . . . A 97 LEU HD23 . 18181 1 74 . 1 1 28 28 LEU C C 13 174.58 0.0008 . . . . . A 97 LEU C . 18181 1 75 . 1 1 28 28 LEU CA C 13 54.07 0.0006 . . . . . A 97 LEU CA . 18181 1 76 . 1 1 28 28 LEU CB C 13 42.73 0.0003 . . . . . A 97 LEU CB . 18181 1 77 . 1 1 28 28 LEU CG C 13 27.51 0.0002 . . . . . A 97 LEU CG . 18181 1 78 . 1 1 28 28 LEU CD1 C 13 26.04 0.0009 . . . . . A 97 LEU CD1 . 18181 1 79 . 1 1 28 28 LEU CD2 C 13 26.04 0.0029 . . . . . A 97 LEU CD2 . 18181 1 80 . 1 1 28 28 LEU N N 15 128.21 0.0002 . . . . . A 97 LEU N . 18181 1 81 . 1 1 29 29 THR H H 1 8.93 0.0004 . . . . . A 98 THR H . 18181 1 82 . 1 1 29 29 THR HA H 1 4.42 0.0001 . . . . . A 98 THR HA . 18181 1 83 . 1 1 29 29 THR HB H 1 4.07 0.0002 . . . . . A 98 THR HB . 18181 1 84 . 1 1 29 29 THR HG21 H 1 1.05 0.0030 . . . . . A 98 THR HG21 . 18181 1 85 . 1 1 29 29 THR HG22 H 1 1.05 0.0000 . . . . . A 98 THR HG22 . 18181 1 86 . 1 1 29 29 THR HG23 H 1 1.05 0.0010 . . . . . A 98 THR HG23 . 18181 1 87 . 1 1 29 29 THR C C 13 175.36 0.0050 . . . . . A 98 THR C . 18181 1 88 . 1 1 29 29 THR CA C 13 63.01 0.0003 . . . . . A 98 THR CA . 18181 1 89 . 1 1 29 29 THR CB C 13 69.37 0.0000 . . . . . A 98 THR CB . 18181 1 90 . 1 1 29 29 THR CG2 C 13 21.95 0.0001 . . . . . A 98 THR CG2 . 18181 1 91 . 1 1 29 29 THR N N 15 121.58 0.0000 . . . . . A 98 THR N . 18181 1 92 . 1 1 30 30 GLY H H 1 7.80 0.0002 . . . . . A 99 GLY H . 18181 1 93 . 1 1 30 30 GLY HA2 H 1 3.90 0.0007 . . . . . A 99 GLY HA2 . 18181 1 94 . 1 1 30 30 GLY HA3 H 1 4.13 0.0006 . . . . . A 99 GLY HA3 . 18181 1 95 . 1 1 30 30 GLY CA C 13 45.63 0.0009 . . . . . A 99 GLY CA . 18181 1 96 . 1 1 30 30 GLY N N 15 108.44 0.0002 . . . . . A 99 GLY N . 18181 1 97 . 1 1 31 31 VAL H H 1 8.39 0.0002 . . . . . A 100 VAL H . 18181 1 98 . 1 1 31 31 VAL HA H 1 4.68 0.0002 . . . . . A 100 VAL HA . 18181 1 99 . 1 1 31 31 VAL HB H 1 1.82 0.0005 . . . . . A 100 VAL HB . 18181 1 100 . 1 1 31 31 VAL HG11 H 1 0.89 0.0000 . . . . . A 100 VAL HG11 . 18181 1 101 . 1 1 31 31 VAL HG12 H 1 0.89 0.0000 . . . . . A 100 VAL HG12 . 18181 1 102 . 1 1 31 31 VAL HG13 H 1 0.89 0.0000 . . . . . A 100 VAL HG13 . 18181 1 103 . 1 1 31 31 VAL HG21 H 1 0.62 0.0000 . . . . . A 100 VAL HG21 . 18181 1 104 . 1 1 31 31 VAL HG22 H 1 0.62 0.0060 . . . . . A 100 VAL HG22 . 18181 1 105 . 1 1 31 31 VAL HG23 H 1 0.62 0.0040 . . . . . A 100 VAL HG23 . 18181 1 106 . 1 1 31 31 VAL C C 13 175.42 0.0001 . . . . . A 100 VAL C . 18181 1 107 . 1 1 31 31 VAL CA C 13 62.01 0.0005 . . . . . A 100 VAL CA . 18181 1 108 . 1 1 31 31 VAL CB C 13 36.41 0.0001 . . . . . A 100 VAL CB . 18181 1 109 . 1 1 31 31 VAL CG1 C 13 21.36 0.0085 . . . . . A 100 VAL CG1 . 18181 1 110 . 1 1 31 31 VAL CG2 C 13 21.36 0.0035 . . . . . A 100 VAL CG2 . 18181 1 111 . 1 1 31 31 VAL N N 15 119.03 0.0001 . . . . . A 100 VAL N . 18181 1 112 . 1 1 32 32 MET H H 1 9.320 0.001 . . . . . A 101 MET H . 18181 1 113 . 1 1 32 32 MET HA H 1 4.68 0.0002 . . . . . A 101 MET HA . 18181 1 114 . 1 1 32 32 MET HB2 H 1 2.04 0.0107 . . . . . A 101 MET HB2 . 18181 1 115 . 1 1 32 32 MET HB3 H 1 1.94 0.0000 . . . . . A 101 MET HB3 . 18181 1 116 . 1 1 32 32 MET HG2 H 1 2.43 0.0000 . . . . . A 101 MET HG2 . 18181 1 117 . 1 1 32 32 MET HG3 H 1 2.43 0.0000 . . . . . A 101 MET HG3 . 18181 1 118 . 1 1 32 32 MET C C 13 174.73 0.0001 . . . . . A 101 MET C . 18181 1 119 . 1 1 32 32 MET CA C 13 54.03 0.0005 . . . . . A 101 MET CA . 18181 1 120 . 1 1 32 32 MET CB C 13 33.16 0.0059 . . . . . A 101 MET CB . 18181 1 121 . 1 1 32 32 MET CG C 13 31.31 0.0007 . . . . . A 101 MET CG . 18181 1 122 . 1 1 32 32 MET N N 15 126.99 0.0078 . . . . . A 101 MET N . 18181 1 123 . 1 1 33 33 ALA H H 1 8.74 0.0001 . . . . . A 102 ALA H . 18181 1 124 . 1 1 33 33 ALA HA H 1 4.32 0.0046 . . . . . A 102 ALA HA . 18181 1 125 . 1 1 33 33 ALA HB1 H 1 1.31 0.0000 . . . . . A 102 ALA HB1 . 18181 1 126 . 1 1 33 33 ALA HB2 H 1 1.31 0.0000 . . . . . A 102 ALA HB2 . 18181 1 127 . 1 1 33 33 ALA HB3 H 1 1.31 0.0250 . . . . . A 102 ALA HB3 . 18181 1 128 . 1 1 33 33 ALA C C 13 177.65 0.0006 . . . . . A 102 ALA C . 18181 1 129 . 1 1 33 33 ALA CA C 13 52.37 0.0013 . . . . . A 102 ALA CA . 18181 1 130 . 1 1 33 33 ALA CB C 13 19.28 0.0006 . . . . . A 102 ALA CB . 18181 1 131 . 1 1 33 33 ALA N N 15 128.08 0.0006 . . . . . A 102 ALA N . 18181 1 132 . 1 1 34 34 GLY H H 1 8.57 0.0003 . . . . . A 103 GLY H . 18181 1 133 . 1 1 34 34 GLY HA2 H 1 3.51 0.0023 . . . . . A 103 GLY HA2 . 18181 1 134 . 1 1 34 34 GLY HA3 H 1 4.21 0.0004 . . . . . A 103 GLY HA3 . 18181 1 135 . 1 1 34 34 GLY C C 13 173.81 0.0006 . . . . . A 103 GLY C . 18181 1 136 . 1 1 34 34 GLY CA C 13 44.01 0.0008 . . . . . A 103 GLY CA . 18181 1 137 . 1 1 34 34 GLY N N 15 109.95 0.0003 . . . . . A 103 GLY N . 18181 1 138 . 1 1 35 35 ASP H H 1 8.66 0.0009 . . . . . A 104 ASP H . 18181 1 139 . 1 1 35 35 ASP HA H 1 4.37 0.0003 . . . . . A 104 ASP HA . 18181 1 140 . 1 1 35 35 ASP HB2 H 1 2.67 0.0003 . . . . . A 104 ASP HB2 . 18181 1 141 . 1 1 35 35 ASP HB3 H 1 2.60 0.0080 . . . . . A 104 ASP HB3 . 18181 1 142 . 1 1 35 35 ASP C C 13 176.05 0.0001 . . . . . A 104 ASP C . 18181 1 143 . 1 1 35 35 ASP CA C 13 55.65 0.0086 . . . . . A 104 ASP CA . 18181 1 144 . 1 1 35 35 ASP CB C 13 40.68 0.0004 . . . . . A 104 ASP CB . 18181 1 145 . 1 1 35 35 ASP N N 15 120.52 0.0008 . . . . . A 104 ASP N . 18181 1 146 . 1 1 36 36 ASP H H 1 7.76 0.0008 . . . . . A 105 ASP H . 18181 1 147 . 1 1 36 36 ASP HA H 1 4.62 0.0009 . . . . . A 105 ASP HA . 18181 1 148 . 1 1 36 36 ASP HB2 H 1 2.62 0.0001 . . . . . A 105 ASP HB2 . 18181 1 149 . 1 1 36 36 ASP HB3 H 1 2.74 0.0009 . . . . . A 105 ASP HB3 . 18181 1 150 . 1 1 36 36 ASP C C 13 176.68 0.0001 . . . . . A 105 ASP C . 18181 1 151 . 1 1 36 36 ASP CA C 13 53.20 0.0003 . . . . . A 105 ASP CA . 18181 1 152 . 1 1 36 36 ASP CB C 13 42.73 0.0003 . . . . . A 105 ASP CB . 18181 1 153 . 1 1 36 36 ASP N N 15 115.61 0.0004 . . . . . A 105 ASP N . 18181 1 154 . 1 1 37 37 ASP H H 1 8.79 0.0000 . . . . . A 106 ASP H . 18181 1 155 . 1 1 37 37 ASP HA H 1 4.51 0.0093 . . . . . A 106 ASP HA . 18181 1 156 . 1 1 37 37 ASP HB2 H 1 2.81 0.0003 . . . . . A 106 ASP HB2 . 18181 1 157 . 1 1 37 37 ASP HB3 H 1 2.70 0.0007 . . . . . A 106 ASP HB3 . 18181 1 158 . 1 1 37 37 ASP C C 13 177.53 0.0024 . . . . . A 106 ASP C . 18181 1 159 . 1 1 37 37 ASP CA C 13 56.73 0.0007 . . . . . A 106 ASP CA . 18181 1 160 . 1 1 37 37 ASP CB C 13 40.68 0.0004 . . . . . A 106 ASP CB . 18181 1 161 . 1 1 37 37 ASP N N 15 121.97 0.0008 . . . . . A 106 ASP N . 18181 1 162 . 1 1 38 38 SER H H 1 8.58 0.0005 . . . . . A 107 SER H . 18181 1 163 . 1 1 38 38 SER HA H 1 4.38 0.0039 . . . . . A 107 SER HA . 18181 1 164 . 1 1 38 38 SER HB2 H 1 3.96 0.0003 . . . . . A 107 SER HB2 . 18181 1 165 . 1 1 38 38 SER HB3 H 1 3.92 0.0005 . . . . . A 107 SER HB3 . 18181 1 166 . 1 1 38 38 SER C C 13 175.46 0.0002 . . . . . A 107 SER C . 18181 1 167 . 1 1 38 38 SER CA C 13 60.43 0.0046 . . . . . A 107 SER CA . 18181 1 168 . 1 1 38 38 SER CB C 13 63.51 0.0006 . . . . . A 107 SER CB . 18181 1 169 . 1 1 38 38 SER N N 15 115.68 0.0009 . . . . . A 107 SER N . 18181 1 170 . 1 1 39 39 ARG H H 1 7.97 0.0005 . . . . . A 108 ARG H . 18181 1 171 . 1 1 39 39 ARG HA H 1 4.54 0.0007 . . . . . A 108 ARG HA . 18181 1 172 . 1 1 39 39 ARG HB2 H 1 2.15 0.0004 . . . . . A 108 ARG HB2 . 18181 1 173 . 1 1 39 39 ARG HB3 H 1 1.66 0.0009 . . . . . A 108 ARG HB3 . 18181 1 174 . 1 1 39 39 ARG HG2 H 1 1.67 0.0004 . . . . . A 108 ARG HG2 . 18181 1 175 . 1 1 39 39 ARG HG3 H 1 1.58 0.0117 . . . . . A 108 ARG HG3 . 18181 1 176 . 1 1 39 39 ARG HD2 H 1 3.19 0.0000 . . . . . A 108 ARG HD2 . 18181 1 177 . 1 1 39 39 ARG HD3 H 1 3.19 0.0000 . . . . . A 108 ARG HD3 . 18181 1 178 . 1 1 39 39 ARG C C 13 175.99 0.0090 . . . . . A 108 ARG C . 18181 1 179 . 1 1 39 39 ARG CA C 13 55.24 0.0000 . . . . . A 108 ARG CA . 18181 1 180 . 1 1 39 39 ARG CB C 13 31.61 0.0080 . . . . . A 108 ARG CB . 18181 1 181 . 1 1 39 39 ARG CG C 13 27.51 0.0012 . . . . . A 108 ARG CG . 18181 1 182 . 1 1 39 39 ARG CD C 13 43.02 0.0006 . . . . . A 108 ARG CD . 18181 1 183 . 1 1 39 39 ARG N N 15 121.41 0.0002 . . . . . A 108 ARG N . 18181 1 184 . 1 1 40 40 SER H H 1 7.58 0.0003 . . . . . A 109 SER H . 18181 1 185 . 1 1 40 40 SER HA H 1 4.68 0.0082 . . . . . A 109 SER HA . 18181 1 186 . 1 1 40 40 SER HB2 H 1 3.66 0.0006 . . . . . A 109 SER HB2 . 18181 1 187 . 1 1 40 40 SER HB3 H 1 3.72 0.0007 . . . . . A 109 SER HB3 . 18181 1 188 . 1 1 40 40 SER C C 13 172.11 0.0020 . . . . . A 109 SER C . 18181 1 189 . 1 1 40 40 SER CA C 13 58.77 0.0003 . . . . . A 109 SER CA . 18181 1 190 . 1 1 40 40 SER CB C 13 63.88 0.0006 . . . . . A 109 SER CB . 18181 1 191 . 1 1 40 40 SER N N 15 117.45 0.0008 . . . . . A 109 SER N . 18181 1 192 . 1 1 41 41 ILE H H 1 8.51 0.0007 . . . . . A 110 ILE H . 18181 1 193 . 1 1 41 41 ILE HA H 1 4.49 0.0022 . . . . . A 110 ILE HA . 18181 1 194 . 1 1 41 41 ILE HB H 1 1.69 0.0034 . . . . . A 110 ILE HB . 18181 1 195 . 1 1 41 41 ILE HG12 H 1 1.16 0.0009 . . . . . A 110 ILE HG12 . 18181 1 196 . 1 1 41 41 ILE HG13 H 1 1.41 0.0007 . . . . . A 110 ILE HG13 . 18181 1 197 . 1 1 41 41 ILE HG21 H 1 0.75 0.0000 . . . . . A 110 ILE HG21 . 18181 1 198 . 1 1 41 41 ILE HG22 H 1 0.75 0.0000 . . . . . A 110 ILE HG22 . 18181 1 199 . 1 1 41 41 ILE HG23 H 1 0.75 0.0000 . . . . . A 110 ILE HG23 . 18181 1 200 . 1 1 41 41 ILE HD11 H 1 0.72 0.0000 . . . . . A 110 ILE HD11 . 18181 1 201 . 1 1 41 41 ILE HD12 H 1 0.72 0.0000 . . . . . A 110 ILE HD12 . 18181 1 202 . 1 1 41 41 ILE HD13 H 1 0.72 0.0020 . . . . . A 110 ILE HD13 . 18181 1 203 . 1 1 41 41 ILE C C 13 173.97 0.0009 . . . . . A 110 ILE C . 18181 1 204 . 1 1 41 41 ILE CA C 13 58.93 0.0009 . . . . . A 110 ILE CA . 18181 1 205 . 1 1 41 41 ILE CB C 13 41.29 0.0000 . . . . . A 110 ILE CB . 18181 1 206 . 1 1 41 41 ILE CG1 C 13 26.63 0.0004 . . . . . A 110 ILE CG1 . 18181 1 207 . 1 1 41 41 ILE CG2 C 13 17.85 0.0003 . . . . . A 110 ILE CG2 . 18181 1 208 . 1 1 41 41 ILE CD1 C 13 11.70 0.0006 . . . . . A 110 ILE CD1 . 18181 1 209 . 1 1 41 41 ILE N N 15 121.55 0.0012 . . . . . A 110 ILE N . 18181 1 210 . 1 1 42 42 ALA H H 1 9.36 0.0001 . . . . . A 111 ALA H . 18181 1 211 . 1 1 42 42 ALA HA H 1 4.76 0.0002 . . . . . A 111 ALA HA . 18181 1 212 . 1 1 42 42 ALA HB1 H 1 1.22 0.0000 . . . . . A 111 ALA HB1 . 18181 1 213 . 1 1 42 42 ALA HB2 H 1 1.22 0.0000 . . . . . A 111 ALA HB2 . 18181 1 214 . 1 1 42 42 ALA HB3 H 1 1.22 0.0000 . . . . . A 111 ALA HB3 . 18181 1 215 . 1 1 42 42 ALA C C 13 174.56 0.0018 . . . . . A 111 ALA C . 18181 1 216 . 1 1 42 42 ALA CA C 13 50.46 0.0000 . . . . . A 111 ALA CA . 18181 1 217 . 1 1 42 42 ALA CB C 13 21.07 0.0002 . . . . . A 111 ALA CB . 18181 1 218 . 1 1 42 42 ALA N N 15 128.62 0.0037 . . . . . A 111 ALA N . 18181 1 219 . 1 1 43 43 ILE H H 1 8.78 0.0001 . . . . . A 112 ILE H . 18181 1 220 . 1 1 43 43 ILE HA H 1 4.79 0.0002 . . . . . A 112 ILE HA . 18181 1 221 . 1 1 43 43 ILE HB H 1 1.65 0.0006 . . . . . A 112 ILE HB . 18181 1 222 . 1 1 43 43 ILE HG12 H 1 1.23 0.0004 . . . . . A 112 ILE HG12 . 18181 1 223 . 1 1 43 43 ILE HG13 H 1 1.04 0.0008 . . . . . A 112 ILE HG13 . 18181 1 224 . 1 1 43 43 ILE HG21 H 1 0.65 0.0000 . . . . . A 112 ILE HG21 . 18181 1 225 . 1 1 43 43 ILE HG22 H 1 0.65 0.0000 . . . . . A 112 ILE HG22 . 18181 1 226 . 1 1 43 43 ILE HG23 H 1 0.65 0.0000 . . . . . A 112 ILE HG23 . 18181 1 227 . 1 1 43 43 ILE HD11 H 1 0.63 0.0000 . . . . . A 112 ILE HD11 . 18181 1 228 . 1 1 43 43 ILE HD12 H 1 0.63 0.0040 . . . . . A 112 ILE HD12 . 18181 1 229 . 1 1 43 43 ILE HD13 H 1 0.63 0.0010 . . . . . A 112 ILE HD13 . 18181 1 230 . 1 1 43 43 ILE C C 13 174.95 0.0004 . . . . . A 112 ILE C . 18181 1 231 . 1 1 43 43 ILE CA C 13 60.14 0.0005 . . . . . A 112 ILE CA . 18181 1 232 . 1 1 43 43 ILE CB C 13 36.58 0.0006 . . . . . A 112 ILE CB . 18181 1 233 . 1 1 43 43 ILE CG1 C 13 26.63 0.0074 . . . . . A 112 ILE CG1 . 18181 1 234 . 1 1 43 43 ILE CG2 C 13 17.85 0.0003 . . . . . A 112 ILE CG2 . 18181 1 235 . 1 1 43 43 ILE CD1 C 13 11.99 0.0028 . . . . . A 112 ILE CD1 . 18181 1 236 . 1 1 43 43 ILE N N 15 122.81 0.0016 . . . . . A 112 ILE N . 18181 1 237 . 1 1 44 44 ILE H H 1 9.17 0.0004 . . . . . A 113 ILE H . 18181 1 238 . 1 1 44 44 ILE HA H 1 4.96 0.0006 . . . . . A 113 ILE HA . 18181 1 239 . 1 1 44 44 ILE HB H 1 1.56 0.0016 . . . . . A 113 ILE HB . 18181 1 240 . 1 1 44 44 ILE HG12 H 1 1.50 0.0006 . . . . . A 113 ILE HG12 . 18181 1 241 . 1 1 44 44 ILE HG13 H 1 1.00 0.0001 . . . . . A 113 ILE HG13 . 18181 1 242 . 1 1 44 44 ILE HG21 H 1 0.86 0.0000 . . . . . A 113 ILE HG21 . 18181 1 243 . 1 1 44 44 ILE HG22 H 1 0.86 0.0000 . . . . . A 113 ILE HG22 . 18181 1 244 . 1 1 44 44 ILE HG23 H 1 0.86 0.0170 . . . . . A 113 ILE HG23 . 18181 1 245 . 1 1 44 44 ILE HD11 H 1 0.69 0.0070 . . . . . A 113 ILE HD11 . 18181 1 246 . 1 1 44 44 ILE HD12 H 1 0.69 0.0000 . . . . . A 113 ILE HD12 . 18181 1 247 . 1 1 44 44 ILE HD13 H 1 0.69 0.0000 . . . . . A 113 ILE HD13 . 18181 1 248 . 1 1 44 44 ILE C C 13 175.11 0.0017 . . . . . A 113 ILE C . 18181 1 249 . 1 1 44 44 ILE CA C 13 58.60 0.0007 . . . . . A 113 ILE CA . 18181 1 250 . 1 1 44 44 ILE CB C 13 41.56 0.0012 . . . . . A 113 ILE CB . 18181 1 251 . 1 1 44 44 ILE CG1 C 13 28.39 0.0000 . . . . . A 113 ILE CG1 . 18181 1 252 . 1 1 44 44 ILE CG2 C 13 19.31 0.0006 . . . . . A 113 ILE CG2 . 18181 1 253 . 1 1 44 44 ILE CD1 C 13 13.46 0.0032 . . . . . A 113 ILE CD1 . 18181 1 254 . 1 1 44 44 ILE N N 15 127.38 0.0009 . . . . . A 113 ILE N . 18181 1 255 . 1 1 45 45 SER H H 1 9.57 0.0005 . . . . . A 114 SER H . 18181 1 256 . 1 1 45 45 SER HA H 1 5.71 0.0007 . . . . . A 114 SER HA . 18181 1 257 . 1 1 45 45 SER HB2 H 1 3.68 0.0009 . . . . . A 114 SER HB2 . 18181 1 258 . 1 1 45 45 SER HB3 H 1 3.62 0.0006 . . . . . A 114 SER HB3 . 18181 1 259 . 1 1 45 45 SER C C 13 173.95 0.0009 . . . . . A 114 SER C . 18181 1 260 . 1 1 45 45 SER CA C 13 56.78 0.0003 . . . . . A 114 SER CA . 18181 1 261 . 1 1 45 45 SER CB C 13 64.68 0.0007 . . . . . A 114 SER CB . 18181 1 262 . 1 1 45 45 SER N N 15 122.17 0.0033 . . . . . A 114 SER N . 18181 1 263 . 1 1 46 46 LYS H H 1 9.03 0.0022 . . . . . A 115 LYS H . 18181 1 264 . 1 1 46 46 LYS HA H 1 4.62 0.0006 . . . . . A 115 LYS HA . 18181 1 265 . 1 1 46 46 LYS HB2 H 1 1.81 0.0000 . . . . . A 115 LYS HB2 . 18181 1 266 . 1 1 46 46 LYS HB3 H 1 1.54 0.0006 . . . . . A 115 LYS HB3 . 18181 1 267 . 1 1 46 46 LYS HG2 H 1 1.55 0.0008 . . . . . A 115 LYS HG2 . 18181 1 268 . 1 1 46 46 LYS HG3 H 1 1.25 0.0008 . . . . . A 115 LYS HG3 . 18181 1 269 . 1 1 46 46 LYS HD2 H 1 1.57 0.0005 . . . . . A 115 LYS HD2 . 18181 1 270 . 1 1 46 46 LYS HD3 H 1 1.39 0.0080 . . . . . A 115 LYS HD3 . 18181 1 271 . 1 1 46 46 LYS HE2 H 1 2.87 0.0006 . . . . . A 115 LYS HE2 . 18181 1 272 . 1 1 46 46 LYS HE3 H 1 2.77 0.0013 . . . . . A 115 LYS HE3 . 18181 1 273 . 1 1 46 46 LYS C C 13 175.97 0.0000 . . . . . A 115 LYS C . 18181 1 274 . 1 1 46 46 LYS CA C 13 56.03 0.0010 . . . . . A 115 LYS CA . 18181 1 275 . 1 1 46 46 LYS CB C 13 35.82 0.0009 . . . . . A 115 LYS CB . 18181 1 276 . 1 1 46 46 LYS CG C 13 24.87 0.0008 . . . . . A 115 LYS CG . 18181 1 277 . 1 1 46 46 LYS CD C 13 29.26 0.0028 . . . . . A 115 LYS CD . 18181 1 278 . 1 1 46 46 LYS CE C 13 42.14 0.0008 . . . . . A 115 LYS CE . 18181 1 279 . 1 1 46 46 LYS N N 15 126.26 0.0009 . . . . . A 115 LYS N . 18181 1 280 . 1 1 47 47 ASP H H 1 9.69 0.0003 . . . . . A 116 ASP H . 18181 1 281 . 1 1 47 47 ASP HA H 1 4.22 0.0003 . . . . . A 116 ASP HA . 18181 1 282 . 1 1 47 47 ASP HB2 H 1 2.83 0.0000 . . . . . A 116 ASP HB2 . 18181 1 283 . 1 1 47 47 ASP HB3 H 1 2.83 0.0020 . . . . . A 116 ASP HB3 . 18181 1 284 . 1 1 47 47 ASP C C 13 174.89 0.0003 . . . . . A 116 ASP C . 18181 1 285 . 1 1 47 47 ASP CA C 13 56.40 0.0084 . . . . . A 116 ASP CA . 18181 1 286 . 1 1 47 47 ASP CB C 13 39.80 0.0006 . . . . . A 116 ASP CB . 18181 1 287 . 1 1 47 47 ASP N N 15 129.00 0.0003 . . . . . A 116 ASP N . 18181 1 288 . 1 1 48 48 ASN H H 1 8.80 0.0063 . . . . . A 117 ASN H . 18181 1 289 . 1 1 48 48 ASN HA H 1 4.17 0.0006 . . . . . A 117 ASN HA . 18181 1 290 . 1 1 48 48 ASN HB2 H 1 3.03 0.0006 . . . . . A 117 ASN HB2 . 18181 1 291 . 1 1 48 48 ASN HB3 H 1 2.92 0.0087 . . . . . A 117 ASN HB3 . 18181 1 292 . 1 1 48 48 ASN HD21 H 1 7.60 0.0050 . . . . . A 117 ASN HD21 . 18181 1 293 . 1 1 48 48 ASN HD22 H 1 6.90 0.0000 . . . . . A 117 ASN HD22 . 18181 1 294 . 1 1 48 48 ASN C C 13 173.57 0.0043 . . . . . A 117 ASN C . 18181 1 295 . 1 1 48 48 ASN CA C 13 54.82 0.0115 . . . . . A 117 ASN CA . 18181 1 296 . 1 1 48 48 ASN CB C 13 38.34 0.0002 . . . . . A 117 ASN CB . 18181 1 297 . 1 1 48 48 ASN CG C 13 31.90 0.0003 . . . . . A 117 ASN CG . 18181 1 298 . 1 1 48 48 ASN N N 15 110.26 0.0003 . . . . . A 117 ASN N . 18181 1 299 . 1 1 48 48 ASN ND2 N 15 113.76 0.0000 . . . . . A 117 ASN ND2 . 18181 1 300 . 1 1 49 49 GLU H H 1 7.90 0.0000 . . . . . A 118 GLU H . 18181 1 301 . 1 1 49 49 GLU HA H 1 4.43 0.0004 . . . . . A 118 GLU HA . 18181 1 302 . 1 1 49 49 GLU HB2 H 1 2.05 0.0009 . . . . . A 118 GLU HB2 . 18181 1 303 . 1 1 49 49 GLU HB3 H 1 1.96 0.0030 . . . . . A 118 GLU HB3 . 18181 1 304 . 1 1 49 49 GLU HG2 H 1 2.54 0.0003 . . . . . A 118 GLU HG2 . 18181 1 305 . 1 1 49 49 GLU HG3 H 1 2.47 0.0001 . . . . . A 118 GLU HG3 . 18181 1 306 . 1 1 49 49 GLU C C 13 173.81 0.0006 . . . . . A 118 GLU C . 18181 1 307 . 1 1 49 49 GLU CA C 13 55.07 0.0004 . . . . . A 118 GLU CA . 18181 1 308 . 1 1 49 49 GLU CB C 13 32.78 0.0001 . . . . . A 118 GLU CB . 18181 1 309 . 1 1 49 49 GLU CG C 13 31.90 0.0003 . . . . . A 118 GLU CG . 18181 1 310 . 1 1 49 49 GLU N N 15 120.64 0.0008 . . . . . A 118 GLU N . 18181 1 311 . 1 1 50 50 GLN H H 1 8.21 0.0010 . . . . . A 119 GLN H . 18181 1 312 . 1 1 50 50 GLN HA H 1 4.84 0.0007 . . . . . A 119 GLN HA . 18181 1 313 . 1 1 50 50 GLN HB2 H 1 1.73 0.0019 . . . . . A 119 GLN HB2 . 18181 1 314 . 1 1 50 50 GLN HB3 H 1 1.69 0.0003 . . . . . A 119 GLN HB3 . 18181 1 315 . 1 1 50 50 GLN HG2 H 1 2.15 0.0003 . . . . . A 119 GLN HG2 . 18181 1 316 . 1 1 50 50 GLN HG3 H 1 2.10 0.0004 . . . . . A 119 GLN HG3 . 18181 1 317 . 1 1 50 50 GLN HE21 H 1 7.39 0.0009 . . . . . A 119 GLN HE21 . 18181 1 318 . 1 1 50 50 GLN HE22 H 1 6.67 0.0172 . . . . . A 119 GLN HE22 . 18181 1 319 . 1 1 50 50 GLN C C 13 175.34 0.0000 . . . . . A 119 GLN C . 18181 1 320 . 1 1 50 50 GLN CA C 13 55.36 0.0005 . . . . . A 119 GLN CA . 18181 1 321 . 1 1 50 50 GLN CB C 13 31.02 0.0055 . . . . . A 119 GLN CB . 18181 1 322 . 1 1 50 50 GLN CG C 13 34.53 0.0007 . . . . . A 119 GLN CG . 18181 1 323 . 1 1 50 50 GLN N N 15 120.41 0.0005 . . . . . A 119 GLN N . 18181 1 324 . 1 1 50 50 GLN NE2 N 15 111.67 0.0000 . . . . . A 119 GLN NE2 . 18181 1 325 . 1 1 51 51 PHE H H 1 9.23 0.0035 . . . . . A 120 PHE H . 18181 1 326 . 1 1 51 51 PHE HA H 1 4.68 0.0032 . . . . . A 120 PHE HA . 18181 1 327 . 1 1 51 51 PHE HB2 H 1 2.87 0.0006 . . . . . A 120 PHE HB2 . 18181 1 328 . 1 1 51 51 PHE HB3 H 1 2.76 0.0008 . . . . . A 120 PHE HB3 . 18181 1 329 . 1 1 51 51 PHE C C 13 174.16 0.0052 . . . . . A 120 PHE C . 18181 1 330 . 1 1 51 51 PHE CA C 13 56.98 0.0006 . . . . . A 120 PHE CA . 18181 1 331 . 1 1 51 51 PHE CB C 13 42.44 0.0000 . . . . . A 120 PHE CB . 18181 1 332 . 1 1 51 51 PHE N N 15 122.21 0.0007 . . . . . A 120 PHE N . 18181 1 333 . 1 1 52 52 SER H H 1 8.92 0.0003 . . . . . A 121 SER H . 18181 1 334 . 1 1 52 52 SER HA H 1 5.43 0.0002 . . . . . A 121 SER HA . 18181 1 335 . 1 1 52 52 SER HB2 H 1 3.72 0.0003 . . . . . A 121 SER HB2 . 18181 1 336 . 1 1 52 52 SER HB3 H 1 3.66 0.0000 . . . . . A 121 SER HB3 . 18181 1 337 . 1 1 52 52 SER C C 13 175.88 0.0089 . . . . . A 121 SER C . 18181 1 338 . 1 1 52 52 SER CA C 13 57.36 0.0001 . . . . . A 121 SER CA . 18181 1 339 . 1 1 52 52 SER CB C 13 64.46 0.0008 . . . . . A 121 SER CB . 18181 1 340 . 1 1 52 52 SER N N 15 118.37 0.0002 . . . . . A 121 SER N . 18181 1 341 . 1 1 53 53 ARG H H 1 9.49 0.0001 . . . . . A 122 ARG H . 18181 1 342 . 1 1 53 53 ARG HA H 1 4.87 0.0031 . . . . . A 122 ARG HA . 18181 1 343 . 1 1 53 53 ARG HB2 H 1 1.72 0.0076 . . . . . A 122 ARG HB2 . 18181 1 344 . 1 1 53 53 ARG HB3 H 1 1.55 0.0075 . . . . . A 122 ARG HB3 . 18181 1 345 . 1 1 53 53 ARG HG2 H 1 1.43 0.0037 . . . . . A 122 ARG HG2 . 18181 1 346 . 1 1 53 53 ARG HG3 H 1 1.37 0.0009 . . . . . A 122 ARG HG3 . 18181 1 347 . 1 1 53 53 ARG HD2 H 1 3.75 0.0009 . . . . . A 122 ARG HD2 . 18181 1 348 . 1 1 53 53 ARG HD3 H 1 3.21 0.0088 . . . . . A 122 ARG HD3 . 18181 1 349 . 1 1 53 53 ARG HE H 1 7.20 0.0000 . . . . . A 122 ARG HE . 18181 1 350 . 1 1 53 53 ARG C C 13 173.79 0.0036 . . . . . A 122 ARG C . 18181 1 351 . 1 1 53 53 ARG CA C 13 53.12 0.0000 . . . . . A 122 ARG CA . 18181 1 352 . 1 1 53 53 ARG CB C 13 37.46 0.0004 . . . . . A 122 ARG CB . 18181 1 353 . 1 1 53 53 ARG CG C 13 28.39 0.0000 . . . . . A 122 ARG CG . 18181 1 354 . 1 1 53 53 ARG CD C 13 43.61 0.0001 . . . . . A 122 ARG CD . 18181 1 355 . 1 1 53 53 ARG N N 15 126.63 0.0000 . . . . . A 122 ARG N . 18181 1 356 . 1 1 53 53 ARG NE N 15 116.21 0.0000 . . . . . A 122 ARG NE . 18181 1 357 . 1 1 54 54 GLY H H 1 8.87 0.0072 . . . . . A 123 GLY H . 18181 1 358 . 1 1 54 54 GLY HA2 H 1 4.72 0.0009 . . . . . A 123 GLY HA2 . 18181 1 359 . 1 1 54 54 GLY HA3 H 1 3.61 0.0003 . . . . . A 123 GLY HA3 . 18181 1 360 . 1 1 54 54 GLY C C 13 172.86 0.0091 . . . . . A 123 GLY C . 18181 1 361 . 1 1 54 54 GLY CA C 13 42.43 0.0018 . . . . . A 123 GLY CA . 18181 1 362 . 1 1 54 54 GLY N N 15 109.06 0.0000 . . . . . A 123 GLY N . 18181 1 363 . 1 1 55 55 VAL H H 1 8.54 0.0009 . . . . . A 124 VAL H . 18181 1 364 . 1 1 55 55 VAL HA H 1 3.36 0.0002 . . . . . A 124 VAL HA . 18181 1 365 . 1 1 55 55 VAL HB H 1 1.91 0.0007 . . . . . A 124 VAL HB . 18181 1 366 . 1 1 55 55 VAL HG11 H 1 0.97 0.0000 . . . . . A 124 VAL HG11 . 18181 1 367 . 1 1 55 55 VAL HG12 H 1 0.97 0.0000 . . . . . A 124 VAL HG12 . 18181 1 368 . 1 1 55 55 VAL HG13 H 1 0.97 0.0000 . . . . . A 124 VAL HG13 . 18181 1 369 . 1 1 55 55 VAL HG21 H 1 0.92 0.0000 . . . . . A 124 VAL HG21 . 18181 1 370 . 1 1 55 55 VAL HG22 H 1 0.92 0.0000 . . . . . A 124 VAL HG22 . 18181 1 371 . 1 1 55 55 VAL HG23 H 1 0.92 0.0000 . . . . . A 124 VAL HG23 . 18181 1 372 . 1 1 55 55 VAL C C 13 176.76 0.0002 . . . . . A 124 VAL C . 18181 1 373 . 1 1 55 55 VAL CA C 13 64.84 0.0002 . . . . . A 124 VAL CA . 18181 1 374 . 1 1 55 55 VAL CB C 13 31.61 0.0000 . . . . . A 124 VAL CB . 18181 1 375 . 1 1 55 55 VAL CG1 C 13 22.82 0.0009 . . . . . A 124 VAL CG1 . 18181 1 376 . 1 1 55 55 VAL CG2 C 13 22.82 0.0009 . . . . . A 124 VAL CG2 . 18181 1 377 . 1 1 55 55 VAL N N 15 116.70 0.0099 . . . . . A 124 VAL N . 18181 1 378 . 1 1 56 56 ASN H H 1 9.02 0.0006 . . . . . A 125 ASN H . 18181 1 379 . 1 1 56 56 ASN HA H 1 4.32 0.0006 . . . . . A 125 ASN HA . 18181 1 380 . 1 1 56 56 ASN HB2 H 1 3.27 0.0001 . . . . . A 125 ASN HB2 . 18181 1 381 . 1 1 56 56 ASN HB3 H 1 3.09 0.0005 . . . . . A 125 ASN HB3 . 18181 1 382 . 1 1 56 56 ASN HD21 H 1 7.72 0.0000 . . . . . A 125 ASN HD21 . 18181 1 383 . 1 1 56 56 ASN HD22 H 1 6.98 0.0000 . . . . . A 125 ASN HD22 . 18181 1 384 . 1 1 56 56 ASN C C 13 174.56 0.0008 . . . . . A 125 ASN C . 18181 1 385 . 1 1 56 56 ASN CA C 13 55.69 0.0007 . . . . . A 125 ASN CA . 18181 1 386 . 1 1 56 56 ASN CB C 13 37.17 0.0002 . . . . . A 125 ASN CB . 18181 1 387 . 1 1 56 56 ASN N N 15 117.96 0.0000 . . . . . A 125 ASN N . 18181 1 388 . 1 1 56 56 ASN ND2 N 15 114.13 0.0000 . . . . . A 125 ASN ND2 . 18181 1 389 . 1 1 57 57 GLU H H 1 7.67 0.0021 . . . . . A 126 GLU H . 18181 1 390 . 1 1 57 57 GLU HA H 1 4.57 0.0001 . . . . . A 126 GLU HA . 18181 1 391 . 1 1 57 57 GLU HB2 H 1 2.22 0.0110 . . . . . A 126 GLU HB2 . 18181 1 392 . 1 1 57 57 GLU HB3 H 1 2.16 0.0002 . . . . . A 126 GLU HB3 . 18181 1 393 . 1 1 57 57 GLU HG2 H 1 2.33 0.0005 . . . . . A 126 GLU HG2 . 18181 1 394 . 1 1 57 57 GLU HG3 H 1 2.28 0.0005 . . . . . A 126 GLU HG3 . 18181 1 395 . 1 1 57 57 GLU C C 13 175.19 0.0028 . . . . . A 126 GLU C . 18181 1 396 . 1 1 57 57 GLU CA C 13 56.19 0.0006 . . . . . A 126 GLU CA . 18181 1 397 . 1 1 57 57 GLU CB C 13 32.19 0.0055 . . . . . A 126 GLU CB . 18181 1 398 . 1 1 57 57 GLU CG C 13 31.90 0.0053 . . . . . A 126 GLU CG . 18181 1 399 . 1 1 57 57 GLU N N 15 117.95 0.0058 . . . . . A 126 GLU N . 18181 1 400 . 1 1 58 58 GLU H H 1 8.56 0.0000 . . . . . A 127 GLU H . 18181 1 401 . 1 1 58 58 GLU HA H 1 5.11 0.0006 . . . . . A 127 GLU HA . 18181 1 402 . 1 1 58 58 GLU HB2 H 1 2.31 0.0007 . . . . . A 127 GLU HB2 . 18181 1 403 . 1 1 58 58 GLU HB3 H 1 1.86 0.0008 . . . . . A 127 GLU HB3 . 18181 1 404 . 1 1 58 58 GLU HG2 H 1 2.16 0.0025 . . . . . A 127 GLU HG2 . 18181 1 405 . 1 1 58 58 GLU HG3 H 1 2.32 0.0004 . . . . . A 127 GLU HG3 . 18181 1 406 . 1 1 58 58 GLU C C 13 177.92 0.0000 . . . . . A 127 GLU C . 18181 1 407 . 1 1 58 58 GLU CA C 13 55.15 0.0087 . . . . . A 127 GLU CA . 18181 1 408 . 1 1 58 58 GLU CB C 13 31.31 0.0007 . . . . . A 127 GLU CB . 18181 1 409 . 1 1 58 58 GLU CG C 13 37.46 0.0044 . . . . . A 127 GLU CG . 18181 1 410 . 1 1 58 58 GLU N N 15 118.51 0.0019 . . . . . A 127 GLU N . 18181 1 411 . 1 1 59 59 VAL H H 1 7.91 0.0057 . . . . . A 128 VAL H . 18181 1 412 . 1 1 59 59 VAL HA H 1 4.03 0.0006 . . . . . A 128 VAL HA . 18181 1 413 . 1 1 59 59 VAL HB H 1 2.07 0.0003 . . . . . A 128 VAL HB . 18181 1 414 . 1 1 59 59 VAL HG11 H 1 0.88 0.0000 . . . . . A 128 VAL HG11 . 18181 1 415 . 1 1 59 59 VAL HG12 H 1 0.88 0.0000 . . . . . A 128 VAL HG12 . 18181 1 416 . 1 1 59 59 VAL HG13 H 1 0.88 0.0070 . . . . . A 128 VAL HG13 . 18181 1 417 . 1 1 59 59 VAL HG21 H 1 0.81 0.0170 . . . . . A 128 VAL HG21 . 18181 1 418 . 1 1 59 59 VAL HG22 H 1 0.81 0.0020 . . . . . A 128 VAL HG22 . 18181 1 419 . 1 1 59 59 VAL HG23 H 1 0.81 0.0000 . . . . . A 128 VAL HG23 . 18181 1 420 . 1 1 59 59 VAL CA C 13 59.64 0.0066 . . . . . A 128 VAL CA . 18181 1 421 . 1 1 59 59 VAL CB C 13 31.31 0.0007 . . . . . A 128 VAL CB . 18181 1 422 . 1 1 59 59 VAL CG1 C 13 22.82 0.0009 . . . . . A 128 VAL CG1 . 18181 1 423 . 1 1 59 59 VAL CG2 C 13 22.82 0.0009 . . . . . A 128 VAL CG2 . 18181 1 424 . 1 1 59 59 VAL N N 15 113.77 0.0001 . . . . . A 128 VAL N . 18181 1 425 . 1 1 60 60 PRO HA H 1 3.98 0.0002 . . . . . A 129 PRO HA . 18181 1 426 . 1 1 60 60 PRO HB2 H 1 1.01 0.0000 . . . . . A 129 PRO HB2 . 18181 1 427 . 1 1 60 60 PRO HB3 H 1 0.81 0.0004 . . . . . A 129 PRO HB3 . 18181 1 428 . 1 1 60 60 PRO HG2 H 1 1.58 0.0009 . . . . . A 129 PRO HG2 . 18181 1 429 . 1 1 60 60 PRO HG3 H 1 1.22 0.0006 . . . . . A 129 PRO HG3 . 18181 1 430 . 1 1 60 60 PRO HD2 H 1 3.29 0.0000 . . . . . A 129 PRO HD2 . 18181 1 431 . 1 1 60 60 PRO HD3 H 1 3.05 0.0005 . . . . . A 129 PRO HD3 . 18181 1 432 . 1 1 60 60 PRO C C 13 176.21 0.0014 . . . . . A 129 PRO C . 18181 1 433 . 1 1 60 60 PRO CA C 13 62.63 0.0008 . . . . . A 129 PRO CA . 18181 1 434 . 1 1 60 60 PRO CB C 13 30.73 0.0002 . . . . . A 129 PRO CB . 18181 1 435 . 1 1 60 60 PRO CG C 13 28.39 0.0000 . . . . . A 129 PRO CG . 18181 1 436 . 1 1 60 60 PRO CD C 13 49.17 0.0133 . . . . . A 129 PRO CD . 18181 1 437 . 1 1 61 61 GLY H H 1 7.97 0.0002 . . . . . A 130 GLY H . 18181 1 438 . 1 1 61 61 GLY HA2 H 1 3.25 0.0000 . . . . . A 130 GLY HA2 . 18181 1 439 . 1 1 61 61 GLY HA3 H 1 3.48 0.0004 . . . . . A 130 GLY HA3 . 18181 1 440 . 1 1 61 61 GLY C C 13 173.28 0.0038 . . . . . A 130 GLY C . 18181 1 441 . 1 1 61 61 GLY CA C 13 45.68 0.0020 . . . . . A 130 GLY CA . 18181 1 442 . 1 1 61 61 GLY N N 15 106.86 0.0001 . . . . . A 130 GLY N . 18181 1 443 . 1 1 62 62 TYR H H 1 7.14 0.0009 . . . . . A 131 TYR H . 18181 1 444 . 1 1 62 62 TYR HA H 1 4.76 0.0008 . . . . . A 131 TYR HA . 18181 1 445 . 1 1 62 62 TYR HB2 H 1 2.71 0.0009 . . . . . A 131 TYR HB2 . 18181 1 446 . 1 1 62 62 TYR HB3 H 1 2.02 0.0005 . . . . . A 131 TYR HB3 . 18181 1 447 . 1 1 62 62 TYR HD1 H 1 7.02 0.0080 . . . . . A 131 TYR HD1 . 18181 1 448 . 1 1 62 62 TYR HD2 H 1 7.02 0.0050 . . . . . A 131 TYR HD2 . 18181 1 449 . 1 1 62 62 TYR HE1 H 1 6.56 0.0000 . . . . . A 131 TYR HE1 . 18181 1 450 . 1 1 62 62 TYR HE2 H 1 6.56 0.0000 . . . . . A 131 TYR HE2 . 18181 1 451 . 1 1 62 62 TYR C C 13 174.56 0.0008 . . . . . A 131 TYR C . 18181 1 452 . 1 1 62 62 TYR CA C 13 56.52 0.0008 . . . . . A 131 TYR CA . 18181 1 453 . 1 1 62 62 TYR CB C 13 43.61 0.0001 . . . . . A 131 TYR CB . 18181 1 454 . 1 1 62 62 TYR N N 15 114.58 0.0031 . . . . . A 131 TYR N . 18181 1 455 . 1 1 63 63 ASN H H 1 8.86 0.0009 . . . . . A 132 ASN H . 18181 1 456 . 1 1 63 63 ASN HA H 1 4.90 0.0003 . . . . . A 132 ASN HA . 18181 1 457 . 1 1 63 63 ASN HB2 H 1 2.91 0.0006 . . . . . A 132 ASN HB2 . 18181 1 458 . 1 1 63 63 ASN HB3 H 1 2.90 0.0000 . . . . . A 132 ASN HB3 . 18181 1 459 . 1 1 63 63 ASN HD21 H 1 7.87 0.0003 . . . . . A 132 ASN HD21 . 18181 1 460 . 1 1 63 63 ASN HD22 H 1 6.78 0.0038 . . . . . A 132 ASN HD22 . 18181 1 461 . 1 1 63 63 ASN C C 13 174.71 0.0190 . . . . . A 132 ASN C . 18181 1 462 . 1 1 63 63 ASN CA C 13 52.04 0.0000 . . . . . A 132 ASN CA . 18181 1 463 . 1 1 63 63 ASN CB C 13 36.87 0.0009 . . . . . A 132 ASN CB . 18181 1 464 . 1 1 63 63 ASN N N 15 119.04 0.0004 . . . . . A 132 ASN N . 18181 1 465 . 1 1 63 63 ASN ND2 N 15 110.32 0.0050 . . . . . A 132 ASN ND2 . 18181 1 466 . 1 1 64 64 ALA H H 1 7.30 0.0003 . . . . . A 133 ALA H . 18181 1 467 . 1 1 64 64 ALA HA H 1 5.09 0.0000 . . . . . A 133 ALA HA . 18181 1 468 . 1 1 64 64 ALA HB1 H 1 0.99 0.0000 . . . . . A 133 ALA HB1 . 18181 1 469 . 1 1 64 64 ALA HB2 H 1 0.99 0.0000 . . . . . A 133 ALA HB2 . 18181 1 470 . 1 1 64 64 ALA HB3 H 1 0.99 0.0000 . . . . . A 133 ALA HB3 . 18181 1 471 . 1 1 64 64 ALA C C 13 174.95 0.0084 . . . . . A 133 ALA C . 18181 1 472 . 1 1 64 64 ALA CA C 13 50.88 0.0004 . . . . . A 133 ALA CA . 18181 1 473 . 1 1 64 64 ALA CB C 13 20.78 0.0000 . . . . . A 133 ALA CB . 18181 1 474 . 1 1 64 64 ALA N N 15 122.26 0.0003 . . . . . A 133 ALA N . 18181 1 475 . 1 1 65 65 LYS H H 1 8.35 0.0000 . . . . . A 134 LYS H . 18181 1 476 . 1 1 65 65 LYS HA H 1 4.68 0.0089 . . . . . A 134 LYS HA . 18181 1 477 . 1 1 65 65 LYS HB2 H 1 1.79 0.0024 . . . . . A 134 LYS HB2 . 18181 1 478 . 1 1 65 65 LYS HB3 H 1 1.78 0.0032 . . . . . A 134 LYS HB3 . 18181 1 479 . 1 1 65 65 LYS HG2 H 1 1.27 0.0025 . . . . . A 134 LYS HG2 . 18181 1 480 . 1 1 65 65 LYS HG3 H 1 1.23 0.0009 . . . . . A 134 LYS HG3 . 18181 1 481 . 1 1 65 65 LYS HD2 H 1 1.66 0.0049 . . . . . A 134 LYS HD2 . 18181 1 482 . 1 1 65 65 LYS HD3 H 1 1.60 0.0015 . . . . . A 134 LYS HD3 . 18181 1 483 . 1 1 65 65 LYS HE2 H 1 2.94 0.0024 . . . . . A 134 LYS HE2 . 18181 1 484 . 1 1 65 65 LYS HE3 H 1 2.93 0.0106 . . . . . A 134 LYS HE3 . 18181 1 485 . 1 1 65 65 LYS C C 13 176.03 0.0001 . . . . . A 134 LYS C . 18181 1 486 . 1 1 65 65 LYS CA C 13 54.99 0.0001 . . . . . A 134 LYS CA . 18181 1 487 . 1 1 65 65 LYS CB C 13 35.70 0.0008 . . . . . A 134 LYS CB . 18181 1 488 . 1 1 65 65 LYS CG C 13 24.87 0.0008 . . . . . A 134 LYS CG . 18181 1 489 . 1 1 65 65 LYS CD C 13 29.85 0.0004 . . . . . A 134 LYS CD . 18181 1 490 . 1 1 65 65 LYS CE C 13 42.14 0.0008 . . . . . A 134 LYS CE . 18181 1 491 . 1 1 65 65 LYS N N 15 122.43 0.0009 . . . . . A 134 LYS N . 18181 1 492 . 1 1 66 66 ILE H H 1 8.72 0.0008 . . . . . A 135 ILE H . 18181 1 493 . 1 1 66 66 ILE HA H 1 4.04 0.0009 . . . . . A 135 ILE HA . 18181 1 494 . 1 1 66 66 ILE HB H 1 2.04 0.0003 . . . . . A 135 ILE HB . 18181 1 495 . 1 1 66 66 ILE HG12 H 1 0.55 0.0000 . . . . . A 135 ILE HG12 . 18181 1 496 . 1 1 66 66 ILE HG13 H 1 0.55 0.0000 . . . . . A 135 ILE HG13 . 18181 1 497 . 1 1 66 66 ILE HG21 H 1 0.71 0.0000 . . . . . A 135 ILE HG21 . 18181 1 498 . 1 1 66 66 ILE HG22 H 1 0.71 0.0000 . . . . . A 135 ILE HG22 . 18181 1 499 . 1 1 66 66 ILE HG23 H 1 0.71 0.0000 . . . . . A 135 ILE HG23 . 18181 1 500 . 1 1 66 66 ILE HD11 H 1 0.61 0.0000 . . . . . A 135 ILE HD11 . 18181 1 501 . 1 1 66 66 ILE HD12 H 1 0.61 0.0000 . . . . . A 135 ILE HD12 . 18181 1 502 . 1 1 66 66 ILE HD13 H 1 0.61 0.0000 . . . . . A 135 ILE HD13 . 18181 1 503 . 1 1 66 66 ILE C C 13 176.23 0.0004 . . . . . A 135 ILE C . 18181 1 504 . 1 1 66 66 ILE CA C 13 62.55 0.0006 . . . . . A 135 ILE CA . 18181 1 505 . 1 1 66 66 ILE CB C 13 37.46 0.0004 . . . . . A 135 ILE CB . 18181 1 506 . 1 1 66 66 ILE CG1 C 13 28.39 0.0000 . . . . . A 135 ILE CG1 . 18181 1 507 . 1 1 66 66 ILE CG2 C 13 18.73 0.0001 . . . . . A 135 ILE CG2 . 18181 1 508 . 1 1 66 66 ILE CD1 C 13 14.63 0.0003 . . . . . A 135 ILE CD1 . 18181 1 509 . 1 1 66 66 ILE N N 15 124.52 0.0005 . . . . . A 135 ILE N . 18181 1 510 . 1 1 67 67 VAL H H 1 9.16 0.0006 . . . . . A 136 VAL H . 18181 1 511 . 1 1 67 67 VAL HA H 1 4.51 0.0005 . . . . . A 136 VAL HA . 18181 1 512 . 1 1 67 67 VAL HB H 1 2.07 0.0004 . . . . . A 136 VAL HB . 18181 1 513 . 1 1 67 67 VAL HG11 H 1 0.94 0.0010 . . . . . A 136 VAL HG11 . 18181 1 514 . 1 1 67 67 VAL HG12 H 1 0.94 0.0000 . . . . . A 136 VAL HG12 . 18181 1 515 . 1 1 67 67 VAL HG13 H 1 0.94 0.0000 . . . . . A 136 VAL HG13 . 18181 1 516 . 1 1 67 67 VAL HG21 H 1 0.84 0.0000 . . . . . A 136 VAL HG21 . 18181 1 517 . 1 1 67 67 VAL HG22 H 1 0.84 0.0000 . . . . . A 136 VAL HG22 . 18181 1 518 . 1 1 67 67 VAL HG23 H 1 0.84 0.0030 . . . . . A 136 VAL HG23 . 18181 1 519 . 1 1 67 67 VAL C C 13 176.09 0.0022 . . . . . A 136 VAL C . 18181 1 520 . 1 1 67 67 VAL CA C 13 62.14 0.0000 . . . . . A 136 VAL CA . 18181 1 521 . 1 1 67 67 VAL CB C 13 33.07 0.0164 . . . . . A 136 VAL CB . 18181 1 522 . 1 1 67 67 VAL CG1 C 13 21.65 0.0008 . . . . . A 136 VAL CG1 . 18181 1 523 . 1 1 67 67 VAL CG2 C 13 21.65 0.0008 . . . . . A 136 VAL CG2 . 18181 1 524 . 1 1 67 67 VAL N N 15 124.58 0.0006 . . . . . A 136 VAL N . 18181 1 525 . 1 1 68 68 SER H H 1 7.44 0.0008 . . . . . A 137 SER H . 18181 1 526 . 1 1 68 68 SER HA H 1 4.50 0.0019 . . . . . A 137 SER HA . 18181 1 527 . 1 1 68 68 SER HB2 H 1 3.75 0.0006 . . . . . A 137 SER HB2 . 18181 1 528 . 1 1 68 68 SER HB3 H 1 3.38 0.0001 . . . . . A 137 SER HB3 . 18181 1 529 . 1 1 68 68 SER C C 13 172.51 0.0006 . . . . . A 137 SER C . 18181 1 530 . 1 1 68 68 SER CA C 13 58.15 0.0000 . . . . . A 137 SER CA . 18181 1 531 . 1 1 68 68 SER CB C 13 64.68 0.0027 . . . . . A 137 SER CB . 18181 1 532 . 1 1 68 68 SER N N 15 113.07 0.0013 . . . . . A 137 SER N . 18181 1 533 . 1 1 69 69 ILE H H 1 8.94 0.0009 . . . . . A 138 ILE H . 18181 1 534 . 1 1 69 69 ILE HA H 1 4.36 0.0045 . . . . . A 138 ILE HA . 18181 1 535 . 1 1 69 69 ILE HB H 1 1.51 0.0008 . . . . . A 138 ILE HB . 18181 1 536 . 1 1 69 69 ILE HG12 H 1 1.39 0.0000 . . . . . A 138 ILE HG12 . 18181 1 537 . 1 1 69 69 ILE HG13 H 1 0.81 1.2992 . . . . . A 138 ILE HG13 . 18181 1 538 . 1 1 69 69 ILE HG21 H 1 0.71 0.0000 . . . . . A 138 ILE HG21 . 18181 1 539 . 1 1 69 69 ILE HG22 H 1 0.71 0.0000 . . . . . A 138 ILE HG22 . 18181 1 540 . 1 1 69 69 ILE HG23 H 1 0.71 0.0000 . . . . . A 138 ILE HG23 . 18181 1 541 . 1 1 69 69 ILE HD11 H 1 0.82 0.0070 . . . . . A 138 ILE HD11 . 18181 1 542 . 1 1 69 69 ILE HD12 H 1 0.82 0.0030 . . . . . A 138 ILE HD12 . 18181 1 543 . 1 1 69 69 ILE HD13 H 1 0.82 0.0000 . . . . . A 138 ILE HD13 . 18181 1 544 . 1 1 69 69 ILE C C 13 174.02 0.0000 . . . . . A 138 ILE C . 18181 1 545 . 1 1 69 69 ILE CA C 13 62.30 0.0006 . . . . . A 138 ILE CA . 18181 1 546 . 1 1 69 69 ILE CB C 13 40.97 0.0007 . . . . . A 138 ILE CB . 18181 1 547 . 1 1 69 69 ILE CG1 C 13 28.09 0.0008 . . . . . A 138 ILE CG1 . 18181 1 548 . 1 1 69 69 ILE CG2 C 13 18.73 0.0001 . . . . . A 138 ILE CG2 . 18181 1 549 . 1 1 69 69 ILE CD1 C 13 14.34 0.0000 . . . . . A 138 ILE CD1 . 18181 1 550 . 1 1 69 69 ILE N N 15 126.30 0.0001 . . . . . A 138 ILE N . 18181 1 551 . 1 1 70 70 ARG H H 1 8.69 0.0006 . . . . . A 139 ARG H . 18181 1 552 . 1 1 70 70 ARG HA H 1 4.83 0.0002 . . . . . A 139 ARG HA . 18181 1 553 . 1 1 70 70 ARG HB2 H 1 1.79 0.0002 . . . . . A 139 ARG HB2 . 18181 1 554 . 1 1 70 70 ARG HB3 H 1 1.66 0.0017 . . . . . A 139 ARG HB3 . 18181 1 555 . 1 1 70 70 ARG HG2 H 1 1.66 0.0160 . . . . . A 139 ARG HG2 . 18181 1 556 . 1 1 70 70 ARG HG3 H 1 1.66 0.0000 . . . . . A 139 ARG HG3 . 18181 1 557 . 1 1 70 70 ARG HD2 H 1 3.21 0.0040 . . . . . A 139 ARG HD2 . 18181 1 558 . 1 1 70 70 ARG HD3 H 1 3.21 0.0000 . . . . . A 139 ARG HD3 . 18181 1 559 . 1 1 70 70 ARG CA C 13 52.82 0.0089 . . . . . A 139 ARG CA . 18181 1 560 . 1 1 70 70 ARG CB C 13 31.02 0.0005 . . . . . A 139 ARG CB . 18181 1 561 . 1 1 70 70 ARG CG C 13 26.92 0.0007 . . . . . A 139 ARG CG . 18181 1 562 . 1 1 70 70 ARG CD C 13 42.73 0.0003 . . . . . A 139 ARG CD . 18181 1 563 . 1 1 70 70 ARG N N 15 128.65 0.0000 . . . . . A 139 ARG N . 18181 1 564 . 1 1 71 71 PRO HA H 1 4.02 0.0190 . . . . . A 140 PRO HA . 18181 1 565 . 1 1 71 71 PRO HB3 H 1 1.77 0.0006 . . . . . A 140 PRO HB3 . 18181 1 566 . 1 1 71 71 PRO HG2 H 1 2.11 0.0003 . . . . . A 140 PRO HG2 . 18181 1 567 . 1 1 71 71 PRO HG3 H 1 1.87 0.0000 . . . . . A 140 PRO HG3 . 18181 1 568 . 1 1 71 71 PRO HD2 H 1 3.75 0.0000 . . . . . A 140 PRO HD2 . 18181 1 569 . 1 1 71 71 PRO HD3 H 1 3.63 0.0003 . . . . . A 140 PRO HD3 . 18181 1 570 . 1 1 71 71 PRO C C 13 175.40 0.0001 . . . . . A 140 PRO C . 18181 1 571 . 1 1 71 71 PRO CA C 13 65.85 0.0008 . . . . . A 140 PRO CA . 18181 1 572 . 1 1 71 71 PRO CB C 13 31.90 0.0103 . . . . . A 140 PRO CB . 18181 1 573 . 1 1 71 71 PRO CG C 13 28.39 0.0030 . . . . . A 140 PRO CG . 18181 1 574 . 1 1 71 71 PRO CD C 13 50.05 0.0001 . . . . . A 140 PRO CD . 18181 1 575 . 1 1 72 72 ASP H H 1 7.88 0.0000 . . . . . A 141 ASP H . 18181 1 576 . 1 1 72 72 ASP HA H 1 4.64 0.0000 . . . . . A 141 ASP HA . 18181 1 577 . 1 1 72 72 ASP HB2 H 1 2.94 0.0002 . . . . . A 141 ASP HB2 . 18181 1 578 . 1 1 72 72 ASP HB3 H 1 2.51 0.0004 . . . . . A 141 ASP HB3 . 18181 1 579 . 1 1 72 72 ASP C C 13 176.21 0.0014 . . . . . A 141 ASP C . 18181 1 580 . 1 1 72 72 ASP CA C 13 52.16 0.0004 . . . . . A 141 ASP CA . 18181 1 581 . 1 1 72 72 ASP CB C 13 41.56 0.0002 . . . . . A 141 ASP CB . 18181 1 582 . 1 1 72 72 ASP N N 15 107.48 0.0007 . . . . . A 141 ASP N . 18181 1 583 . 1 1 73 73 ARG H H 1 7.54 0.0006 . . . . . A 142 ARG H . 18181 1 584 . 1 1 73 73 ARG HA H 1 4.91 0.0001 . . . . . A 142 ARG HA . 18181 1 585 . 1 1 73 73 ARG HB2 H 1 1.44 0.0004 . . . . . A 142 ARG HB2 . 18181 1 586 . 1 1 73 73 ARG HB3 H 1 1.40 0.0006 . . . . . A 142 ARG HB3 . 18181 1 587 . 1 1 73 73 ARG HG2 H 1 1.41 0.0009 . . . . . A 142 ARG HG2 . 18181 1 588 . 1 1 73 73 ARG HG3 H 1 1.11 0.0002 . . . . . A 142 ARG HG3 . 18181 1 589 . 1 1 73 73 ARG HD2 H 1 2.94 0.0006 . . . . . A 142 ARG HD2 . 18181 1 590 . 1 1 73 73 ARG HD3 H 1 2.88 0.0002 . . . . . A 142 ARG HD3 . 18181 1 591 . 1 1 73 73 ARG C C 13 172.74 0.0010 . . . . . A 142 ARG C . 18181 1 592 . 1 1 73 73 ARG CA C 13 56.11 0.0003 . . . . . A 142 ARG CA . 18181 1 593 . 1 1 73 73 ARG CB C 13 31.31 0.0007 . . . . . A 142 ARG CB . 18181 1 594 . 1 1 73 73 ARG CG C 13 25.17 0.0000 . . . . . A 142 ARG CG . 18181 1 595 . 1 1 73 73 ARG CD C 13 43.61 0.0001 . . . . . A 142 ARG CD . 18181 1 596 . 1 1 73 73 ARG N N 15 116.32 0.0000 . . . . . A 142 ARG N . 18181 1 597 . 1 1 74 74 VAL H H 1 8.79 0.0267 . . . . . A 143 VAL H . 18181 1 598 . 1 1 74 74 VAL HA H 1 4.86 0.0000 . . . . . A 143 VAL HA . 18181 1 599 . 1 1 74 74 VAL HB H 1 2.01 0.0009 . . . . . A 143 VAL HB . 18181 1 600 . 1 1 74 74 VAL HG11 H 1 0.98 0.0000 . . . . . A 143 VAL HG11 . 18181 1 601 . 1 1 74 74 VAL HG12 H 1 0.98 0.0000 . . . . . A 143 VAL HG12 . 18181 1 602 . 1 1 74 74 VAL HG13 H 1 0.98 0.0000 . . . . . A 143 VAL HG13 . 18181 1 603 . 1 1 74 74 VAL HG21 H 1 0.93 0.0000 . . . . . A 143 VAL HG21 . 18181 1 604 . 1 1 74 74 VAL HG22 H 1 0.93 0.0000 . . . . . A 143 VAL HG22 . 18181 1 605 . 1 1 74 74 VAL HG23 H 1 0.93 0.0130 . . . . . A 143 VAL HG23 . 18181 1 606 . 1 1 74 74 VAL C C 13 173.95 0.0029 . . . . . A 143 VAL C . 18181 1 607 . 1 1 74 74 VAL CA C 13 59.64 0.0006 . . . . . A 143 VAL CA . 18181 1 608 . 1 1 74 74 VAL CB C 13 35.41 0.0005 . . . . . A 143 VAL CB . 18181 1 609 . 1 1 74 74 VAL CG1 C 13 23.12 0.0001 . . . . . A 143 VAL CG1 . 18181 1 610 . 1 1 74 74 VAL CG2 C 13 23.12 0.0001 . . . . . A 143 VAL CG2 . 18181 1 611 . 1 1 74 74 VAL N N 15 118.08 0.0326 . . . . . A 143 VAL N . 18181 1 612 . 1 1 75 75 VAL H H 1 8.57 0.0002 . . . . . A 144 VAL H . 18181 1 613 . 1 1 75 75 VAL HA H 1 4.52 0.0040 . . . . . A 144 VAL HA . 18181 1 614 . 1 1 75 75 VAL HB H 1 1.82 0.0027 . . . . . A 144 VAL HB . 18181 1 615 . 1 1 75 75 VAL C C 13 174.71 0.0000 . . . . . A 144 VAL C . 18181 1 616 . 1 1 75 75 VAL CA C 13 61.80 0.0007 . . . . . A 144 VAL CA . 18181 1 617 . 1 1 75 75 VAL CB C 13 32.78 0.0021 . . . . . A 144 VAL CB . 18181 1 618 . 1 1 75 75 VAL CG1 C 13 21.07 0.0002 . . . . . A 144 VAL CG1 . 18181 1 619 . 1 1 75 75 VAL N N 15 124.77 0.0001 . . . . . A 144 VAL N . 18181 1 620 . 1 1 76 76 LEU H H 1 9.53 0.0021 . . . . . A 145 LEU H . 18181 1 621 . 1 1 76 76 LEU HA H 1 5.41 0.0046 . . . . . A 145 LEU HA . 18181 1 622 . 1 1 76 76 LEU HB2 H 1 1.68 0.0000 . . . . . A 145 LEU HB2 . 18181 1 623 . 1 1 76 76 LEU HB3 H 1 1.01 0.0006 . . . . . A 145 LEU HB3 . 18181 1 624 . 1 1 76 76 LEU HG H 1 1.54 0.0001 . . . . . A 145 LEU HG . 18181 1 625 . 1 1 76 76 LEU HD11 H 1 0.60 0.0000 . . . . . A 145 LEU HD11 . 18181 1 626 . 1 1 76 76 LEU HD12 H 1 0.60 0.0120 . . . . . A 145 LEU HD12 . 18181 1 627 . 1 1 76 76 LEU HD13 H 1 0.60 0.0010 . . . . . A 145 LEU HD13 . 18181 1 628 . 1 1 76 76 LEU HD21 H 1 0.53 0.0000 . . . . . A 145 LEU HD21 . 18181 1 629 . 1 1 76 76 LEU HD22 H 1 0.53 0.0080 . . . . . A 145 LEU HD22 . 18181 1 630 . 1 1 76 76 LEU HD23 H 1 0.53 0.0010 . . . . . A 145 LEU HD23 . 18181 1 631 . 1 1 76 76 LEU C C 13 175.56 0.0004 . . . . . A 145 LEU C . 18181 1 632 . 1 1 76 76 LEU CA C 13 52.41 0.0004 . . . . . A 145 LEU CA . 18181 1 633 . 1 1 76 76 LEU CB C 13 45.36 0.0018 . . . . . A 145 LEU CB . 18181 1 634 . 1 1 76 76 LEU CG C 13 26.92 0.0167 . . . . . A 145 LEU CG . 18181 1 635 . 1 1 76 76 LEU CD1 C 13 25.75 0.0016 . . . . . A 145 LEU CD1 . 18181 1 636 . 1 1 76 76 LEU CD2 C 13 25.75 0.0006 . . . . . A 145 LEU CD2 . 18181 1 637 . 1 1 76 76 LEU N N 15 126.97 0.0002 . . . . . A 145 LEU N . 18181 1 638 . 1 1 77 77 GLN H H 1 9.25 0.0009 . . . . . A 146 GLN H . 18181 1 639 . 1 1 77 77 GLN HA H 1 5.09 0.0002 . . . . . A 146 GLN HA . 18181 1 640 . 1 1 77 77 GLN HB2 H 1 2.08 0.0005 . . . . . A 146 GLN HB2 . 18181 1 641 . 1 1 77 77 GLN HB3 H 1 1.93 0.0008 . . . . . A 146 GLN HB3 . 18181 1 642 . 1 1 77 77 GLN HG2 H 1 2.10 0.0020 . . . . . A 146 GLN HG2 . 18181 1 643 . 1 1 77 77 GLN HG3 H 1 1.72 0.0002 . . . . . A 146 GLN HG3 . 18181 1 644 . 1 1 77 77 GLN HE21 H 1 6.86 0.0177 . . . . . A 146 GLN HE21 . 18181 1 645 . 1 1 77 77 GLN HE22 H 1 6.78 0.0002 . . . . . A 146 GLN HE22 . 18181 1 646 . 1 1 77 77 GLN C C 13 175.11 0.0007 . . . . . A 146 GLN C . 18181 1 647 . 1 1 77 77 GLN CA C 13 54.61 0.0007 . . . . . A 146 GLN CA . 18181 1 648 . 1 1 77 77 GLN CB C 13 36.00 0.0161 . . . . . A 146 GLN CB . 18181 1 649 . 1 1 77 77 GLN CG C 13 33.95 0.0012 . . . . . A 146 GLN CG . 18181 1 650 . 1 1 77 77 GLN N N 15 121.30 0.0009 . . . . . A 146 GLN N . 18181 1 651 . 1 1 77 77 GLN NE2 N 15 110.81 0.0001 . . . . . A 146 GLN NE2 . 18181 1 652 . 1 1 78 78 TYR H H 1 9.19 0.0000 . . . . . A 147 TYR H . 18181 1 653 . 1 1 78 78 TYR HA H 1 4.91 0.0041 . . . . . A 147 TYR HA . 18181 1 654 . 1 1 78 78 TYR HB2 H 1 2.64 0.0007 . . . . . A 147 TYR HB2 . 18181 1 655 . 1 1 78 78 TYR HB3 H 1 2.56 0.0004 . . . . . A 147 TYR HB3 . 18181 1 656 . 1 1 78 78 TYR HD1 H 1 7.10 0.0010 . . . . . A 147 TYR HD1 . 18181 1 657 . 1 1 78 78 TYR HD2 H 1 7.10 0.0080 . . . . . A 147 TYR HD2 . 18181 1 658 . 1 1 78 78 TYR HE1 H 1 6.76 0.0020 . . . . . A 147 TYR HE1 . 18181 1 659 . 1 1 78 78 TYR HE2 H 1 6.76 0.0000 . . . . . A 147 TYR HE2 . 18181 1 660 . 1 1 78 78 TYR C C 13 173.95 0.0009 . . . . . A 147 TYR C . 18181 1 661 . 1 1 78 78 TYR CA C 13 56.404 0.003 . . . . . A 147 TYR CA . 18181 1 662 . 1 1 78 78 TYR CB C 13 41.27 0.0000 . . . . . A 147 TYR CB . 18181 1 663 . 1 1 78 78 TYR N N 15 128.77 0.0075 . . . . . A 147 TYR N . 18181 1 664 . 1 1 79 79 GLN H H 1 9.16 0.0034 . . . . . A 148 GLN H . 18181 1 665 . 1 1 79 79 GLN HA H 1 3.54 0.0000 . . . . . A 148 GLN HA . 18181 1 666 . 1 1 79 79 GLN HB2 H 1 1.80 0.0000 . . . . . A 148 GLN HB2 . 18181 1 667 . 1 1 79 79 GLN HB3 H 1 1.60 0.0004 . . . . . A 148 GLN HB3 . 18181 1 668 . 1 1 79 79 GLN HG2 H 1 1.44 0.0000 . . . . . A 148 GLN HG2 . 18181 1 669 . 1 1 79 79 GLN HG3 H 1 0.91 0.0005 . . . . . A 148 GLN HG3 . 18181 1 670 . 1 1 79 79 GLN HE21 H 1 7.02 0.0032 . . . . . A 148 GLN HE21 . 18181 1 671 . 1 1 79 79 GLN HE22 H 1 6.74 0.0001 . . . . . A 148 GLN HE22 . 18181 1 672 . 1 1 79 79 GLN C C 13 175.82 0.0088 . . . . . A 148 GLN C . 18181 1 673 . 1 1 79 79 GLN CA C 13 56.61 0.0002 . . . . . A 148 GLN CA . 18181 1 674 . 1 1 79 79 GLN CB C 13 25.46 0.0003 . . . . . A 148 GLN CB . 18181 1 675 . 1 1 79 79 GLN CG C 13 33.07 0.0004 . . . . . A 148 GLN CG . 18181 1 676 . 1 1 79 79 GLN N N 15 124.91 0.0039 . . . . . A 148 GLN N . 18181 1 677 . 1 1 79 79 GLN NE2 N 15 111.42 0.0035 . . . . . A 148 GLN NE2 . 18181 1 678 . 1 1 80 80 GLY H H 1 8.63 0.0000 . . . . . A 149 GLY H . 18181 1 679 . 1 1 80 80 GLY HA2 H 1 3.38 0.0036 . . . . . A 149 GLY HA2 . 18181 1 680 . 1 1 80 80 GLY HA3 H 1 3.97 0.0020 . . . . . A 149 GLY HA3 . 18181 1 681 . 1 1 80 80 GLY C C 13 173.36 0.0009 . . . . . A 149 GLY C . 18181 1 682 . 1 1 80 80 GLY CA C 13 45.30 0.0006 . . . . . A 149 GLY CA . 18181 1 683 . 1 1 80 80 GLY N N 15 103.46 0.0002 . . . . . A 149 GLY N . 18181 1 684 . 1 1 81 81 ARG H H 1 7.80 0.0002 . . . . . A 150 ARG H . 18181 1 685 . 1 1 81 81 ARG HA H 1 4.65 0.0000 . . . . . A 150 ARG HA . 18181 1 686 . 1 1 81 81 ARG HB2 H 1 1.88 0.0003 . . . . . A 150 ARG HB2 . 18181 1 687 . 1 1 81 81 ARG HB3 H 1 1.79 0.0023 . . . . . A 150 ARG HB3 . 18181 1 688 . 1 1 81 81 ARG HG2 H 1 1.68 0.0088 . . . . . A 150 ARG HG2 . 18181 1 689 . 1 1 81 81 ARG HG3 H 1 1.46 0.0002 . . . . . A 150 ARG HG3 . 18181 1 690 . 1 1 81 81 ARG HD2 H 1 3.20 0.0040 . . . . . A 150 ARG HD2 . 18181 1 691 . 1 1 81 81 ARG HD3 H 1 3.12 0.0006 . . . . . A 150 ARG HD3 . 18181 1 692 . 1 1 81 81 ARG C C 13 173.99 0.0009 . . . . . A 150 ARG C . 18181 1 693 . 1 1 81 81 ARG CA C 13 54.16 0.0080 . . . . . A 150 ARG CA . 18181 1 694 . 1 1 81 81 ARG CB C 13 33.07 0.0004 . . . . . A 150 ARG CB . 18181 1 695 . 1 1 81 81 ARG CG C 13 26.34 0.0001 . . . . . A 150 ARG CG . 18181 1 696 . 1 1 81 81 ARG CD C 13 43.61 0.0001 . . . . . A 150 ARG CD . 18181 1 697 . 1 1 81 81 ARG N N 15 120.56 0.0001 . . . . . A 150 ARG N . 18181 1 698 . 1 1 82 82 TYR H H 1 8.02 0.0000 . . . . . A 151 TYR H . 18181 1 699 . 1 1 82 82 TYR HA H 1 5.85 0.0009 . . . . . A 151 TYR HA . 18181 1 700 . 1 1 82 82 TYR HB2 H 1 2.75 0.0008 . . . . . A 151 TYR HB2 . 18181 1 701 . 1 1 82 82 TYR HB3 H 1 2.72 0.0007 . . . . . A 151 TYR HB3 . 18181 1 702 . 1 1 82 82 TYR HD1 H 1 7.01 0.0000 . . . . . A 151 TYR HD1 . 18181 1 703 . 1 1 82 82 TYR HD2 H 1 7.01 0.0000 . . . . . A 151 TYR HD2 . 18181 1 704 . 1 1 82 82 TYR HE1 H 1 6.72 0.0000 . . . . . A 151 TYR HE1 . 18181 1 705 . 1 1 82 82 TYR HE2 H 1 6.72 0.0030 . . . . . A 151 TYR HE2 . 18181 1 706 . 1 1 82 82 TYR C C 13 175.50 0.0003 . . . . . A 151 TYR C . 18181 1 707 . 1 1 82 82 TYR CA C 13 56.48 0.0007 . . . . . A 151 TYR CA . 18181 1 708 . 1 1 82 82 TYR CB C 13 40.39 0.0001 . . . . . A 151 TYR CB . 18181 1 709 . 1 1 82 82 TYR N N 15 118.85 0.0000 . . . . . A 151 TYR N . 18181 1 710 . 1 1 83 83 GLU H H 1 9.10 0.0005 . . . . . A 152 GLU H . 18181 1 711 . 1 1 83 83 GLU HA H 1 5.09 0.0002 . . . . . A 152 GLU HA . 18181 1 712 . 1 1 83 83 GLU HB2 H 1 2.09 0.0002 . . . . . A 152 GLU HB2 . 18181 1 713 . 1 1 83 83 GLU HB3 H 1 1.70 0.0009 . . . . . A 152 GLU HB3 . 18181 1 714 . 1 1 83 83 GLU C C 13 174.85 0.0013 . . . . . A 152 GLU C . 18181 1 715 . 1 1 83 83 GLU CA C 13 54.57 0.0005 . . . . . A 152 GLU CA . 18181 1 716 . 1 1 83 83 GLU CB C 13 33.95 0.0002 . . . . . A 152 GLU CB . 18181 1 717 . 1 1 83 83 GLU N N 15 118.59 0.0008 . . . . . A 152 GLU N . 18181 1 718 . 1 1 84 84 VAL H H 1 8.64 0.0023 . . . . . A 153 VAL H . 18181 1 719 . 1 1 84 84 VAL HA H 1 5.04 0.0005 . . . . . A 153 VAL HA . 18181 1 720 . 1 1 84 84 VAL HB H 1 1.80 0.0002 . . . . . A 153 VAL HB . 18181 1 721 . 1 1 84 84 VAL HG11 H 1 0.79 0.0000 . . . . . A 153 VAL HG11 . 18181 1 722 . 1 1 84 84 VAL HG12 H 1 0.79 0.0080 . . . . . A 153 VAL HG12 . 18181 1 723 . 1 1 84 84 VAL HG13 H 1 0.79 0.0010 . . . . . A 153 VAL HG13 . 18181 1 724 . 1 1 84 84 VAL C C 13 174.73 0.0001 . . . . . A 153 VAL C . 18181 1 725 . 1 1 84 84 VAL CA C 13 60.56 0.0021 . . . . . A 153 VAL CA . 18181 1 726 . 1 1 84 84 VAL CB C 13 35.70 0.0008 . . . . . A 153 VAL CB . 18181 1 727 . 1 1 84 84 VAL CG1 C 13 21.65 0.0018 . . . . . A 153 VAL CG1 . 18181 1 728 . 1 1 84 84 VAL N N 15 117.25 0.0004 . . . . . A 153 VAL N . 18181 1 729 . 1 1 85 85 LEU H H 1 9.06 0.0042 . . . . . A 154 LEU H . 18181 1 730 . 1 1 85 85 LEU HA H 1 4.79 0.0042 . . . . . A 154 LEU HA . 18181 1 731 . 1 1 85 85 LEU HB2 H 1 1.79 0.0006 . . . . . A 154 LEU HB2 . 18181 1 732 . 1 1 85 85 LEU HB3 H 1 1.27 0.0006 . . . . . A 154 LEU HB3 . 18181 1 733 . 1 1 85 85 LEU HD11 H 1 0.80 0.0000 . . . . . A 154 LEU HD11 . 18181 1 734 . 1 1 85 85 LEU HD12 H 1 0.80 0.0010 . . . . . A 154 LEU HD12 . 18181 1 735 . 1 1 85 85 LEU HD13 H 1 0.80 0.0000 . . . . . A 154 LEU HD13 . 18181 1 736 . 1 1 85 85 LEU HD21 H 1 0.71 0.0000 . . . . . A 154 LEU HD21 . 18181 1 737 . 1 1 85 85 LEU HD22 H 1 0.71 0.0000 . . . . . A 154 LEU HD22 . 18181 1 738 . 1 1 85 85 LEU HD23 H 1 0.71 0.0000 . . . . . A 154 LEU HD23 . 18181 1 739 . 1 1 85 85 LEU C C 13 174.97 0.0004 . . . . . A 154 LEU C . 18181 1 740 . 1 1 85 85 LEU CA C 13 53.24 0.0005 . . . . . A 154 LEU CA . 18181 1 741 . 1 1 85 85 LEU CB C 13 44.48 0.0029 . . . . . A 154 LEU CB . 18181 1 742 . 1 1 85 85 LEU CD1 C 13 25.46 0.0003 . . . . . A 154 LEU CD1 . 18181 1 743 . 1 1 85 85 LEU CD2 C 13 25.46 0.0003 . . . . . A 154 LEU CD2 . 18181 1 744 . 1 1 85 85 LEU N N 15 129.43 0.0003 . . . . . A 154 LEU N . 18181 1 745 . 1 1 86 86 GLY H H 1 8.79 0.0001 . . . . . A 155 GLY H . 18181 1 746 . 1 1 86 86 GLY HA2 H 1 3.67 0.0008 . . . . . A 155 GLY HA2 . 18181 1 747 . 1 1 86 86 GLY HA3 H 1 4.36 0.0005 . . . . . A 155 GLY HA3 . 18181 1 748 . 1 1 86 86 GLY C C 13 172.90 0.0002 . . . . . A 155 GLY C . 18181 1 749 . 1 1 86 86 GLY CA C 13 43.81 0.0070 . . . . . A 155 GLY CA . 18181 1 750 . 1 1 86 86 GLY N N 15 112.18 0.0049 . . . . . A 155 GLY N . 18181 1 751 . 1 1 87 87 LEU H H 1 7.68 0.0003 . . . . . A 156 LEU H . 18181 1 752 . 1 1 87 87 LEU HA H 1 3.74 0.0050 . . . . . A 156 LEU HA . 18181 1 753 . 1 1 87 87 LEU HB2 H 1 1.12 0.0025 . . . . . A 156 LEU HB2 . 18181 1 754 . 1 1 87 87 LEU HB3 H 1 0.30 0.0009 . . . . . A 156 LEU HB3 . 18181 1 755 . 1 1 87 87 LEU HG H 1 0.97 0.0001 . . . . . A 156 LEU HG . 18181 1 756 . 1 1 87 87 LEU HD11 H 1 -0.30 0.0000 . . . . . A 156 LEU HD11 . 18181 1 757 . 1 1 87 87 LEU HD12 H 1 -0.30 0.0050 . . . . . A 156 LEU HD12 . 18181 1 758 . 1 1 87 87 LEU HD13 H 1 -0.30 0.0000 . . . . . A 156 LEU HD13 . 18181 1 759 . 1 1 87 87 LEU HD21 H 1 -0.42 0.0020 . . . . . A 156 LEU HD21 . 18181 1 760 . 1 1 87 87 LEU HD22 H 1 -0.42 0.0000 . . . . . A 156 LEU HD22 . 18181 1 761 . 1 1 87 87 LEU HD23 H 1 -0.42 0.0000 . . . . . A 156 LEU HD23 . 18181 1 762 . 1 1 87 87 LEU C C 13 176.74 0.0002 . . . . . A 156 LEU C . 18181 1 763 . 1 1 87 87 LEU CA C 13 54.73 0.0024 . . . . . A 156 LEU CA . 18181 1 764 . 1 1 87 87 LEU CB C 13 41.85 0.0005 . . . . . A 156 LEU CB . 18181 1 765 . 1 1 87 87 LEU CG C 13 25.75 0.0006 . . . . . A 156 LEU CG . 18181 1 766 . 1 1 87 87 LEU CD1 C 13 24.29 0.0002 . . . . . A 156 LEU CD1 . 18181 1 767 . 1 1 87 87 LEU CD2 C 13 20.48 0.0017 . . . . . A 156 LEU CD2 . 18181 1 768 . 1 1 87 87 LEU N N 15 122.04 0.0007 . . . . . A 156 LEU N . 18181 1 stop_ save_