data_6855 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6855 _Entry.Title ; Sequence specific assignment of SH3 domain B from human CIN85 protein ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2005-10-07 _Entry.Accession_date 2005-10-10 _Entry.Last_release_date 2005-10-20 _Entry.Original_release_date 2005-10-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version . _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 Abdessamad Ababou . . . 6855 2 John Ladbury . E. . 6855 3 Mark Pfuhl . . . 6855 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID . . UCL . 6855 . . LE . 6855 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6855 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 218 6855 '15N chemical shifts' 76 6855 '1H chemical shifts' 429 6855 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 . . 2005-10-20 2005-10-07 original author . 6855 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6855 _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 'Sequence specific assignment of SH3 domain B from human CIN85 protein' _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _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 Abdessamad Ababou . . . 6855 1 2 John Ladbury . E. . 6855 1 3 Mark Pfuhl . . . 6855 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 6855 _Assembly.ID 1 _Assembly.Name 'CIN85 B domain' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites no _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state 'all free' _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 protein 6855 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 'CIN85 B domain' 1 $CIN85_B_domain . . no native no no . . . 6855 1 stop_ loop_ _Assembly_systematic_name.Name _Assembly_systematic_name.Naming_system _Assembly_systematic_name.Entry_ID _Assembly_systematic_name.Assembly_ID CIN85_B BMRB 6855 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_CIN85_B_domain _Entity.Sf_category entity _Entity.Sf_framecode CIN85_B_domain _Entity.Entry_ID 6855 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name CIN85_B _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 ; SMTGGQQMGTNKRGERRRRR CQVAFSYLPQNDDELELKVG DIIEVVGEVEEGWWEGVLNG KTGMFPSNFIKELSGESDEL GISQLEHHHHHH ; _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 92 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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 'our assignement start at residue 93 and end at 164. Please keep the extact numbering' _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no BMRB 11179 . "SH3 domain" . . . . . 64.13 68 98.31 98.31 1.26e-33 . . . . 6855 1 2 no PDB 1WI7 . "Solution Structure Of The Sh3 Domain Of Sh3-Domain Kinase Binding Protein 1" . . . . . 64.13 68 98.31 98.31 1.26e-33 . . . . 6855 1 3 no PDB 2O2O . "Solution Structure Of Domain B From Human Cin85 Protein" . . . . . 100.00 92 98.91 98.91 1.13e-58 . . . . 6855 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID CIN85 . 6855 1 stop_ loop_ _Entity_systematic_name.Name _Entity_systematic_name.Naming_system _Entity_systematic_name.Entry_ID _Entity_systematic_name.Entity_ID CIN85_B BMRB 6855 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 83 SER . 6855 1 2 84 MET . 6855 1 3 85 THR . 6855 1 4 86 GLY . 6855 1 5 87 GLY . 6855 1 6 88 GLN . 6855 1 7 89 GLN . 6855 1 8 90 MET . 6855 1 9 91 GLY . 6855 1 10 92 THR . 6855 1 11 93 ASN . 6855 1 12 94 LYS . 6855 1 13 95 ARG . 6855 1 14 96 GLY . 6855 1 15 97 GLU . 6855 1 16 98 ARG . 6855 1 17 99 ARG . 6855 1 18 100 ARG . 6855 1 19 101 ARG . 6855 1 20 102 ARG . 6855 1 21 103 CYS . 6855 1 22 104 GLN . 6855 1 23 105 VAL . 6855 1 24 106 ALA . 6855 1 25 107 PHE . 6855 1 26 108 SER . 6855 1 27 109 TYR . 6855 1 28 110 LEU . 6855 1 29 111 PRO . 6855 1 30 112 GLN . 6855 1 31 113 ASN . 6855 1 32 114 ASP . 6855 1 33 115 ASP . 6855 1 34 116 GLU . 6855 1 35 117 LEU . 6855 1 36 118 GLU . 6855 1 37 119 LEU . 6855 1 38 120 LYS . 6855 1 39 121 VAL . 6855 1 40 122 GLY . 6855 1 41 123 ASP . 6855 1 42 124 ILE . 6855 1 43 125 ILE . 6855 1 44 126 GLU . 6855 1 45 127 VAL . 6855 1 46 128 VAL . 6855 1 47 129 GLY . 6855 1 48 130 GLU . 6855 1 49 131 VAL . 6855 1 50 132 GLU . 6855 1 51 133 GLU . 6855 1 52 134 GLY . 6855 1 53 135 TRP . 6855 1 54 136 TRP . 6855 1 55 137 GLU . 6855 1 56 138 GLY . 6855 1 57 139 VAL . 6855 1 58 140 LEU . 6855 1 59 141 ASN . 6855 1 60 142 GLY . 6855 1 61 143 LYS . 6855 1 62 144 THR . 6855 1 63 145 GLY . 6855 1 64 146 MET . 6855 1 65 147 PHE . 6855 1 66 148 PRO . 6855 1 67 149 SER . 6855 1 68 150 ASN . 6855 1 69 151 PHE . 6855 1 70 152 ILE . 6855 1 71 153 LYS . 6855 1 72 154 GLU . 6855 1 73 155 LEU . 6855 1 74 156 SER . 6855 1 75 157 GLY . 6855 1 76 158 GLU . 6855 1 77 159 SER . 6855 1 78 160 ASP . 6855 1 79 161 GLU . 6855 1 80 162 LEU . 6855 1 81 163 GLY . 6855 1 82 164 ILE . 6855 1 83 165 SER . 6855 1 84 166 GLN . 6855 1 85 167 LEU . 6855 1 86 168 GLU . 6855 1 87 169 HIS . 6855 1 88 170 HIS . 6855 1 89 171 HIS . 6855 1 90 172 HIS . 6855 1 91 173 HIS . 6855 1 92 174 HIS . 6855 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 . SER 1 1 6855 1 . MET 2 2 6855 1 . THR 3 3 6855 1 . GLY 4 4 6855 1 . GLY 5 5 6855 1 . GLN 6 6 6855 1 . GLN 7 7 6855 1 . MET 8 8 6855 1 . GLY 9 9 6855 1 . THR 10 10 6855 1 . ASN 11 11 6855 1 . LYS 12 12 6855 1 . ARG 13 13 6855 1 . GLY 14 14 6855 1 . GLU 15 15 6855 1 . ARG 16 16 6855 1 . ARG 17 17 6855 1 . ARG 18 18 6855 1 . ARG 19 19 6855 1 . ARG 20 20 6855 1 . CYS 21 21 6855 1 . GLN 22 22 6855 1 . VAL 23 23 6855 1 . ALA 24 24 6855 1 . PHE 25 25 6855 1 . SER 26 26 6855 1 . TYR 27 27 6855 1 . LEU 28 28 6855 1 . PRO 29 29 6855 1 . GLN 30 30 6855 1 . ASN 31 31 6855 1 . ASP 32 32 6855 1 . ASP 33 33 6855 1 . GLU 34 34 6855 1 . LEU 35 35 6855 1 . GLU 36 36 6855 1 . LEU 37 37 6855 1 . LYS 38 38 6855 1 . VAL 39 39 6855 1 . GLY 40 40 6855 1 . ASP 41 41 6855 1 . ILE 42 42 6855 1 . ILE 43 43 6855 1 . GLU 44 44 6855 1 . VAL 45 45 6855 1 . VAL 46 46 6855 1 . GLY 47 47 6855 1 . GLU 48 48 6855 1 . VAL 49 49 6855 1 . GLU 50 50 6855 1 . GLU 51 51 6855 1 . GLY 52 52 6855 1 . TRP 53 53 6855 1 . TRP 54 54 6855 1 . GLU 55 55 6855 1 . GLY 56 56 6855 1 . VAL 57 57 6855 1 . LEU 58 58 6855 1 . ASN 59 59 6855 1 . GLY 60 60 6855 1 . LYS 61 61 6855 1 . THR 62 62 6855 1 . GLY 63 63 6855 1 . MET 64 64 6855 1 . PHE 65 65 6855 1 . PRO 66 66 6855 1 . SER 67 67 6855 1 . ASN 68 68 6855 1 . PHE 69 69 6855 1 . ILE 70 70 6855 1 . LYS 71 71 6855 1 . GLU 72 72 6855 1 . LEU 73 73 6855 1 . SER 74 74 6855 1 . GLY 75 75 6855 1 . GLU 76 76 6855 1 . SER 77 77 6855 1 . ASP 78 78 6855 1 . GLU 79 79 6855 1 . LEU 80 80 6855 1 . GLY 81 81 6855 1 . ILE 82 82 6855 1 . SER 83 83 6855 1 . GLN 84 84 6855 1 . LEU 85 85 6855 1 . GLU 86 86 6855 1 . HIS 87 87 6855 1 . HIS 88 88 6855 1 . HIS 89 89 6855 1 . HIS 90 90 6855 1 . HIS 91 91 6855 1 . HIS 92 92 6855 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 6855 _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 $CIN85_B_domain . 9606 organism no 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6855 1 stop_ loop_ _Natural_source_db.Entity_natural_src_ID _Natural_source_db.Entity_ID _Natural_source_db.Entity_label _Natural_source_db.Entity_chimera_segment_ID _Natural_source_db.Database_code _Natural_source_db.Database_type _Natural_source_db.Entry_code _Natural_source_db.Entry_type _Natural_source_db.ORF_code _Natural_source_db.Gene_locus_code _Natural_source_db.Gene_cDNA_code _Natural_source_db.Entry_ID _Natural_source_db.Entity_natural_src_list_ID . 1 $CIN85_B_domain . Swissprot . Q96B97 . . . . 6855 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 6855 _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 $CIN85_B_domain . 'recombinant technology' . 'E. coli' BL21* . . . . . . . . . . . . . . . . . . . . . . . . . . 6855 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6855 _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 'CIN85 B domain' [U-15N] 1 . 1 $CIN85_B_domain . protein 1 . . mM 0.15 . . . 6855 1 2 PO4 no . . . . . buffer 20 . . mM . . . . 6855 1 3 NaCl no . . . . . salt 100 . . mM . . . . 6855 1 4 EDTA no . . . . . 'chelating agent' 1 . . mM . . . . 6855 1 5 DTT no . . . . . 'reducing agent' 2 . . mM . . . . 6855 1 6 NaN3 no . . . . . 'antimicrobial agent' 0.01 . . % . . . . 6855 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6855 _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 'CIN85 B domain' '[U-15N; U-13C]' 1 $assembly 1 $CIN85_B_domain . protein 1.0 . . . 0.15 . . . 6855 2 2 PO4 no . . . . . buffer 20 . . mM . . . . 6855 2 3 NaCl no . . . . . salt 100 . . mM . . . . 6855 2 4 EDTA no . . . . . 'chelating agent' 1 . . mM . . . . 6855 2 5 DTT no . . . . . 'reducing agent' 2 . . mM . . . . 6855 2 6 NaN3 no . . . . . 'antimicrobial agent' 0.01 . . % . . . . 6855 2 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 6855 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 0.02 M 6855 1 pH 6.3 0.1 pH 6855 1 temperature 298 0.2 K 6855 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6855 _Software.ID 1 _Software.Name NMRPipe _Software.Version 290302 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'Data processing' 6855 1 stop_ save_ save_ANSIG _Software.Sf_category software _Software.Sf_framecode ANSIG _Software.Entry_ID 6855 _Software.ID 2 _Software.Name ANSIG _Software.Version 3.3 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR assignments' 6855 2 stop_ save_ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 6855 _Software.ID 3 _Software.Name software_1 _Software.Version . _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'NMR assignments' 6855 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_600MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 600MHz_spectrometer _NMR_spectrometer.Entry_ID 6855 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_500MHz_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode 500MHz_spectrometer _NMR_spectrometer.Entry_ID 6855 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode NMR_experiment_list _Experiment_list.Entry_ID 6855 _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 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 2 3D_1H-1H-15N_TOCSY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 3 3D_1H-1H-15N_NOESY no . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 4 2D_1H-13C_HSQC no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 5 3D_CBCANH no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 6 3D_CBCA(CO)NH no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 7 3D_HBHACBCANH no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 8 3D_HBHACBCA(CO)NH no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 9 3D_1H-13C-1H_HCCH-COSY no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 10 3D_1H-13C-1H_HCCH-TOCSY no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 11 3D_13C-1H-1H_NOESY no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 12 3D_HNCO no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 13 3D_13C-1H-1H_TOCSY_Aromatics no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 14 3D_13C-1H-1H_NOESY_Aromatics no . . . . . . . . . . 2 $sample_2 . . . 1 $conditions_1 . . . . . . . . . . . . . . . . . . . . . 6855 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_referencing _Chem_shift_reference.Entry_ID 6855 _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 0.0 . indirect 0.251449530 . . . 1 $entry_citation . . 1 $entry_citation 6855 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . 1 $entry_citation . . 1 $entry_citation 6855 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 . indirect 0.101329118 . . . 1 $entry_citation . . 1 $entry_citation 6855 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 6855 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_referencing _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 1 $sample_1 isotropic 6855 1 2 3D_1H-1H-15N_TOCSY 1 $sample_1 isotropic 6855 1 3 3D_1H-1H-15N_NOESY 1 $sample_1 isotropic 6855 1 4 2D_1H-13C_HSQC 2 $sample_2 isotropic 6855 1 5 3D_CBCANH 2 $sample_2 isotropic 6855 1 6 3D_CBCA(CO)NH 2 $sample_2 isotropic 6855 1 7 3D_HBHACBCANH 2 $sample_2 isotropic 6855 1 8 3D_HBHACBCA(CO)NH 2 $sample_2 isotropic 6855 1 9 3D_1H-13C-1H_HCCH-COSY 2 $sample_2 isotropic 6855 1 10 3D_1H-13C-1H_HCCH-TOCSY 2 $sample_2 isotropic 6855 1 11 3D_13C-1H-1H_NOESY 2 $sample_2 isotropic 6855 1 12 3D_HNCO 2 $sample_2 isotropic 6855 1 13 3D_13C-1H-1H_TOCSY_Aromatics 2 $sample_2 isotropic 6855 1 14 3D_13C-1H-1H_NOESY_Aromatics 2 $sample_2 isotropic 6855 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $NMRPipe . . 6855 1 2 $ANSIG . . 6855 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 11 11 ASN H H 1 8.319 0.005 . 1 . . . . 93 Asn HN . 6855 1 2 . 1 1 11 11 ASN CA C 13 54.734 0.050 . 1 . . . . 93 Asn CA . 6855 1 3 . 1 1 11 11 ASN CB C 13 41.475 0.050 . 1 . . . . 93 Asn CB . 6855 1 4 . 1 1 11 11 ASN N N 15 122.538 0.050 . 1 . . . . 93 Asn N . 6855 1 5 . 1 1 12 12 LYS H H 1 8.332 0.005 . 1 . . . . 94 Lys HN . 6855 1 6 . 1 1 12 12 LYS HA H 1 4.536 0.005 . 1 . . . . 94 Lys HA . 6855 1 7 . 1 1 12 12 LYS CA C 13 56.195 0.050 . 1 . . . . 94 Lys CA . 6855 1 8 . 1 1 12 12 LYS CB C 13 30.482 0.050 . 1 . . . . 94 Lys CB . 6855 1 9 . 1 1 12 12 LYS N N 15 120.935 0.050 . 1 . . . . 94 Lys N . 6855 1 10 . 1 1 13 13 ARG H H 1 8.235 0.005 . 1 . . . . 95 Arg HN . 6855 1 11 . 1 1 13 13 ARG HA H 1 4.288 0.005 . 1 . . . . 95 Arg HA . 6855 1 12 . 1 1 13 13 ARG HB2 H 1 1.813 0.005 . 2 . . . . 95 Arg HB1 . 6855 1 13 . 1 1 13 13 ARG HB3 H 1 1.676 0.005 . 2 . . . . 95 Arg HB2 . 6855 1 14 . 1 1 13 13 ARG HG2 H 1 1.536 0.005 . 1 . . . . 95 Arg HG# . 6855 1 15 . 1 1 13 13 ARG HG3 H 1 1.536 0.005 . 1 . . . . 95 Arg HG# . 6855 1 16 . 1 1 13 13 ARG CA C 13 56.536 0.050 . 1 . . . . 95 Arg CA . 6855 1 17 . 1 1 13 13 ARG CB C 13 31.185 0.050 . 1 . . . . 95 Arg CB . 6855 1 18 . 1 1 13 13 ARG N N 15 120.613 0.050 . 1 . . . . 95 Arg N . 6855 1 19 . 1 1 14 14 GLY H H 1 8.534 0.005 . 1 . . . . 96 Gly HN . 6855 1 20 . 1 1 14 14 GLY HA2 H 1 3.948 0.005 . 1 . . . . 96 Gly HA# . 6855 1 21 . 1 1 14 14 GLY HA3 H 1 3.948 0.005 . 1 . . . . 96 Gly HA# . 6855 1 22 . 1 1 14 14 GLY CA C 13 45.664 0.050 . 1 . . . . 96 Gly CA . 6855 1 23 . 1 1 14 14 GLY N N 15 110.296 0.050 . 1 . . . . 96 Gly N . 6855 1 24 . 1 1 15 15 GLU H H 1 8.307 0.005 . 1 . . . . 97 Glu HN . 6855 1 25 . 1 1 15 15 GLU HA H 1 4.269 0.005 . 1 . . . . 97 Glu HA . 6855 1 26 . 1 1 15 15 GLU HB2 H 1 2.044 0.005 . 2 . . . . 97 Glu HB1 . 6855 1 27 . 1 1 15 15 GLU HB3 H 1 1.862 0.005 . 2 . . . . 97 Glu HB2 . 6855 1 28 . 1 1 15 15 GLU CA C 13 56.823 0.050 . 1 . . . . 97 Glu CA . 6855 1 29 . 1 1 15 15 GLU CB C 13 30.672 0.050 . 1 . . . . 97 Glu CB . 6855 1 30 . 1 1 15 15 GLU N N 15 120.447 0.050 . 1 . . . . 97 Glu N . 6855 1 31 . 1 1 16 16 ARG H H 1 8.276 0.005 . 1 . . . . 98 Arg HN . 6855 1 32 . 1 1 16 16 ARG HA H 1 4.255 0.005 . 1 . . . . 98 Arg HA . 6855 1 33 . 1 1 16 16 ARG HB2 H 1 1.703 0.005 . 1 . . . . 98 Arg HB# . 6855 1 34 . 1 1 16 16 ARG HB3 H 1 1.703 0.005 . 1 . . . . 98 Arg HB# . 6855 1 35 . 1 1 16 16 ARG CA C 13 56.289 0.050 . 1 . . . . 98 Arg CA . 6855 1 36 . 1 1 16 16 ARG CB C 13 30.974 0.050 . 1 . . . . 98 Arg CB . 6855 1 37 . 1 1 16 16 ARG N N 15 121.973 0.050 . 1 . . . . 98 Arg N . 6855 1 38 . 1 1 17 17 ARG H H 1 8.272 0.005 . 1 . . . . 99 Arg HN . 6855 1 39 . 1 1 17 17 ARG HA H 1 4.249 0.005 . 1 . . . . 99 Arg HA . 6855 1 40 . 1 1 17 17 ARG HB2 H 1 1.793 0.005 . 2 . . . . 99 Arg HB1 . 6855 1 41 . 1 1 17 17 ARG HB3 H 1 1.698 0.005 . 2 . . . . 99 Arg HB2 . 6855 1 42 . 1 1 17 17 ARG CA C 13 56.146 0.050 . 1 . . . . 99 Arg CA . 6855 1 43 . 1 1 17 17 ARG CB C 13 31.217 0.050 . 1 . . . . 99 Arg CB . 6855 1 44 . 1 1 17 17 ARG N N 15 122.509 0.050 . 1 . . . . 99 Arg N . 6855 1 45 . 1 1 18 18 ARG H H 1 8.338 0.005 . 1 . . . . 100 Arg HN . 6855 1 46 . 1 1 18 18 ARG HA H 1 4.406 0.005 . 1 . . . . 100 Arg HA . 6855 1 47 . 1 1 18 18 ARG HB2 H 1 1.749 0.005 . 2 . . . . 100 Arg HB1 . 6855 1 48 . 1 1 18 18 ARG HB3 H 1 1.635 0.005 . 2 . . . . 100 Arg HB2 . 6855 1 49 . 1 1 18 18 ARG CA C 13 56.259 0.050 . 1 . . . . 100 Arg CA . 6855 1 50 . 1 1 18 18 ARG CB C 13 31.636 0.050 . 1 . . . . 100 Arg CB . 6855 1 51 . 1 1 18 18 ARG N N 15 122.938 0.050 . 1 . . . . 100 Arg N . 6855 1 52 . 1 1 19 19 ARG H H 1 8.483 0.005 . 1 . . . . 101 Arg HN . 6855 1 53 . 1 1 19 19 ARG HA H 1 4.463 0.005 . 1 . . . . 101 Arg HA . 6855 1 54 . 1 1 19 19 ARG HB2 H 1 1.676 0.005 . 1 . . . . 101 Arg HB# . 6855 1 55 . 1 1 19 19 ARG HB3 H 1 1.676 0.005 . 1 . . . . 101 Arg HB# . 6855 1 56 . 1 1 19 19 ARG CA C 13 55.948 0.050 . 1 . . . . 101 Arg CA . 6855 1 57 . 1 1 19 19 ARG CB C 13 32.295 0.050 . 1 . . . . 101 Arg CB . 6855 1 58 . 1 1 19 19 ARG N N 15 122.941 0.050 . 1 . . . . 101 Arg N . 6855 1 59 . 1 1 20 20 ARG H H 1 8.683 0.005 . 1 . . . . 102 Arg HN . 6855 1 60 . 1 1 20 20 ARG HA H 1 5.354 0.005 . 1 . . . . 102 Arg HA . 6855 1 61 . 1 1 20 20 ARG HB2 H 1 1.685 0.005 . 2 . . . . 102 Arg HB1 . 6855 1 62 . 1 1 20 20 ARG HB3 H 1 1.585 0.005 . 2 . . . . 102 Arg HB2 . 6855 1 63 . 1 1 20 20 ARG CA C 13 55.392 0.050 . 1 . . . . 102 Arg CA . 6855 1 64 . 1 1 20 20 ARG CB C 13 33.794 0.050 . 1 . . . . 102 Arg CB . 6855 1 65 . 1 1 20 20 ARG N N 15 122.187 0.050 . 1 . . . . 102 Arg N . 6855 1 66 . 1 1 21 21 CYS H H 1 8.963 0.005 . 1 . . . . 103 Cys HN . 6855 1 67 . 1 1 21 21 CYS HA H 1 5.017 0.005 . 1 . . . . 103 Cys HA . 6855 1 68 . 1 1 21 21 CYS HB2 H 1 2.980 0.005 . 2 . . . . 103 Cys HB1 . 6855 1 69 . 1 1 21 21 CYS HB3 H 1 2.618 0.005 . 2 . . . . 103 Cys HB2 . 6855 1 70 . 1 1 21 21 CYS CA C 13 57.045 0.050 . 1 . . . . 103 Cys CA . 6855 1 71 . 1 1 21 21 CYS CB C 13 33.060 0.050 . 1 . . . . 103 Cys CB . 6855 1 72 . 1 1 21 21 CYS N N 15 117.160 0.050 . 1 . . . . 103 Cys N . 6855 1 73 . 1 1 22 22 GLN H H 1 8.968 0.005 . 1 . . . . 104 Gln HN . 6855 1 74 . 1 1 22 22 GLN HA H 1 5.389 0.005 . 1 . . . . 104 Gln HA . 6855 1 75 . 1 1 22 22 GLN HB2 H 1 1.815 0.005 . 2 . . . . 104 Gln HB1 . 6855 1 76 . 1 1 22 22 GLN HB3 H 1 1.696 0.005 . 2 . . . . 104 Gln HB2 . 6855 1 77 . 1 1 22 22 GLN HG2 H 1 1.990 0.005 . 1 . . . . 104 Gln HG# . 6855 1 78 . 1 1 22 22 GLN HG3 H 1 1.990 0.005 . 1 . . . . 104 Gln HG# . 6855 1 79 . 1 1 22 22 GLN CA C 13 53.686 0.050 . 1 . . . . 104 Gln CA . 6855 1 80 . 1 1 22 22 GLN CB C 13 32.945 0.050 . 1 . . . . 104 Gln CB . 6855 1 81 . 1 1 22 22 GLN CG C 13 33.943 0.050 . 1 . . . . 104 Gln CG . 6855 1 82 . 1 1 22 22 GLN N N 15 120.822 0.050 . 1 . . . . 104 Gln N . 6855 1 83 . 1 1 23 23 VAL H H 1 9.102 0.005 . 1 . . . . 105 Val HN . 6855 1 84 . 1 1 23 23 VAL HA H 1 3.756 0.005 . 1 . . . . 105 Val HA . 6855 1 85 . 1 1 23 23 VAL HB H 1 2.163 0.005 . 1 . . . . 105 Val HB . 6855 1 86 . 1 1 23 23 VAL HG11 H 1 0.863 0.005 . 2 . . . . 105 Val HG1# . 6855 1 87 . 1 1 23 23 VAL HG12 H 1 0.863 0.005 . 2 . . . . 105 Val HG1# . 6855 1 88 . 1 1 23 23 VAL HG13 H 1 0.863 0.005 . 2 . . . . 105 Val HG1# . 6855 1 89 . 1 1 23 23 VAL HG21 H 1 0.721 0.005 . 2 . . . . 105 Val HG2# . 6855 1 90 . 1 1 23 23 VAL HG22 H 1 0.721 0.005 . 2 . . . . 105 Val HG2# . 6855 1 91 . 1 1 23 23 VAL HG23 H 1 0.721 0.005 . 2 . . . . 105 Val HG2# . 6855 1 92 . 1 1 23 23 VAL CA C 13 65.054 0.050 . 1 . . . . 105 Val CA . 6855 1 93 . 1 1 23 23 VAL CB C 13 32.283 0.050 . 1 . . . . 105 Val CB . 6855 1 94 . 1 1 23 23 VAL CG1 C 13 24.160 0.050 . 2 . . . . 105 Val CG1 . 6855 1 95 . 1 1 23 23 VAL CG2 C 13 24.933 0.050 . 2 . . . . 105 Val CG2 . 6855 1 96 . 1 1 23 23 VAL N N 15 125.793 0.050 . 1 . . . . 105 Val N . 6855 1 97 . 1 1 24 24 ALA H H 1 9.066 0.005 . 1 . . . . 106 Ala HN . 6855 1 98 . 1 1 24 24 ALA HA H 1 4.194 0.005 . 1 . . . . 106 Ala HA . 6855 1 99 . 1 1 24 24 ALA HB1 H 1 0.851 0.005 . 1 . . . . 106 Ala HB# . 6855 1 100 . 1 1 24 24 ALA HB2 H 1 0.851 0.005 . 1 . . . . 106 Ala HB# . 6855 1 101 . 1 1 24 24 ALA HB3 H 1 0.851 0.005 . 1 . . . . 106 Ala HB# . 6855 1 102 . 1 1 24 24 ALA CA C 13 52.737 0.050 . 1 . . . . 106 Ala CA . 6855 1 103 . 1 1 24 24 ALA CB C 13 21.233 0.050 . 1 . . . . 106 Ala CB . 6855 1 104 . 1 1 24 24 ALA N N 15 133.118 0.050 . 1 . . . . 106 Ala N . 6855 1 105 . 1 1 25 25 PHE H H 1 7.367 0.005 . 1 . . . . 107 Phe HN . 6855 1 106 . 1 1 25 25 PHE HA H 1 4.561 0.005 . 1 . . . . 107 Phe HA . 6855 1 107 . 1 1 25 25 PHE HB2 H 1 2.916 0.005 . 2 . . . . 107 Phe HB1 . 6855 1 108 . 1 1 25 25 PHE HB3 H 1 2.289 0.005 . 2 . . . . 107 Phe HB2 . 6855 1 109 . 1 1 25 25 PHE HD1 H 1 6.930 0.005 . 1 . . . . 107 Phe HD# . 6855 1 110 . 1 1 25 25 PHE HD2 H 1 6.930 0.005 . 1 . . . . 107 Phe HD# . 6855 1 111 . 1 1 25 25 PHE HE1 H 1 7.137 0.005 . 1 . . . . 107 Phe HE# . 6855 1 112 . 1 1 25 25 PHE HE2 H 1 7.137 0.005 . 1 . . . . 107 Phe HE# . 6855 1 113 . 1 1 25 25 PHE CA C 13 56.352 0.050 . 1 . . . . 107 Phe CA . 6855 1 114 . 1 1 25 25 PHE CB C 13 43.067 0.050 . 1 . . . . 107 Phe CB . 6855 1 115 . 1 1 25 25 PHE CD1 C 13 132.226 0.050 . 1 . . . . 107 Phe CD# . 6855 1 116 . 1 1 25 25 PHE CD2 C 13 132.226 0.050 . 1 . . . . 107 Phe CD# . 6855 1 117 . 1 1 25 25 PHE CE1 C 13 132.270 0.050 . 1 . . . . 107 Phe CE# . 6855 1 118 . 1 1 25 25 PHE CE2 C 13 132.270 0.050 . 1 . . . . 107 Phe CE# . 6855 1 119 . 1 1 25 25 PHE N N 15 116.742 0.050 . 1 . . . . 107 Phe N . 6855 1 120 . 1 1 26 26 SER H H 1 8.248 0.005 . 1 . . . . 108 Ser HN . 6855 1 121 . 1 1 26 26 SER HA H 1 4.097 0.005 . 1 . . . . 108 Ser HA . 6855 1 122 . 1 1 26 26 SER HB2 H 1 3.931 0.005 . 1 . . . . 108 Ser HB# . 6855 1 123 . 1 1 26 26 SER HB3 H 1 3.931 0.005 . 1 . . . . 108 Ser HB# . 6855 1 124 . 1 1 26 26 SER CA C 13 58.922 0.050 . 1 . . . . 108 Ser CA . 6855 1 125 . 1 1 26 26 SER CB C 13 64.622 0.050 . 1 . . . . 108 Ser CB . 6855 1 126 . 1 1 26 26 SER N N 15 114.875 0.050 . 1 . . . . 108 Ser N . 6855 1 127 . 1 1 27 27 TYR H H 1 8.594 0.005 . 1 . . . . 109 Tyr HN . 6855 1 128 . 1 1 27 27 TYR HA H 1 4.663 0.005 . 1 . . . . 109 Tyr HA . 6855 1 129 . 1 1 27 27 TYR HB2 H 1 2.873 0.005 . 2 . . . . 109 Tyr HB1 . 6855 1 130 . 1 1 27 27 TYR HB3 H 1 2.493 0.005 . 2 . . . . 109 Tyr HB2 . 6855 1 131 . 1 1 27 27 TYR HD1 H 1 7.042 0.005 . 1 . . . . 109 Tyr HD# . 6855 1 132 . 1 1 27 27 TYR HD2 H 1 7.042 0.005 . 1 . . . . 109 Tyr HD# . 6855 1 133 . 1 1 27 27 TYR HE1 H 1 6.862 0.005 . 1 . . . . 109 Tyr HE# . 6855 1 134 . 1 1 27 27 TYR HE2 H 1 6.862 0.005 . 1 . . . . 109 Tyr HE# . 6855 1 135 . 1 1 27 27 TYR CA C 13 58.887 0.050 . 1 . . . . 109 Tyr CA . 6855 1 136 . 1 1 27 27 TYR CB C 13 43.060 0.050 . 1 . . . . 109 Tyr CB . 6855 1 137 . 1 1 27 27 TYR CD1 C 13 133.034 0.050 . 1 . . . . 109 Tyr CD# . 6855 1 138 . 1 1 27 27 TYR CD2 C 13 133.034 0.050 . 1 . . . . 109 Tyr CD# . 6855 1 139 . 1 1 27 27 TYR CE1 C 13 117.790 0.050 . 1 . . . . 109 Tyr CE# . 6855 1 140 . 1 1 27 27 TYR CE2 C 13 117.790 0.050 . 1 . . . . 109 Tyr CE# . 6855 1 141 . 1 1 27 27 TYR N N 15 121.291 0.050 . 1 . . . . 109 Tyr N . 6855 1 142 . 1 1 28 28 LEU H H 1 7.493 0.005 . 1 . . . . 110 Leu HN . 6855 1 143 . 1 1 28 28 LEU HA H 1 4.701 0.005 . 1 . . . . 110 Leu HA . 6855 1 144 . 1 1 28 28 LEU HB2 H 1 1.326 0.005 . 1 . . . . 110 Leu HB# . 6855 1 145 . 1 1 28 28 LEU HB3 H 1 1.326 0.005 . 1 . . . . 110 Leu HB# . 6855 1 146 . 1 1 28 28 LEU HG H 1 1.461 0.005 . 1 . . . . 110 Leu HG . 6855 1 147 . 1 1 28 28 LEU HD11 H 1 0.793 0.005 . 1 . . . . 110 Leu HD# . 6855 1 148 . 1 1 28 28 LEU HD12 H 1 0.793 0.005 . 1 . . . . 110 Leu HD# . 6855 1 149 . 1 1 28 28 LEU HD13 H 1 0.793 0.005 . 1 . . . . 110 Leu HD# . 6855 1 150 . 1 1 28 28 LEU CA C 13 50.850 0.050 . 1 . . . . 110 Leu CA . 6855 1 151 . 1 1 28 28 LEU CB C 13 42.122 0.050 . 1 . . . . 110 Leu CB . 6855 1 152 . 1 1 28 28 LEU CG C 13 26.374 0.050 . 1 . . . . 110 Leu CG . 6855 1 153 . 1 1 28 28 LEU CD1 C 13 25.060 0.050 . 1 . . . . 110 Leu CD# . 6855 1 154 . 1 1 28 28 LEU CD2 C 13 25.060 0.050 . 1 . . . . 110 Leu CD# . 6855 1 155 . 1 1 28 28 LEU N N 15 129.456 0.050 . 1 . . . . 110 Leu N . 6855 1 156 . 1 1 29 29 PRO HA H 1 4.385 0.005 . 1 . . . . 111 Pro HA . 6855 1 157 . 1 1 29 29 PRO HB2 H 1 2.220 0.005 . 2 . . . . 111 Pro HB1 . 6855 1 158 . 1 1 29 29 PRO HB3 H 1 2.013 0.005 . 2 . . . . 111 Pro HB2 . 6855 1 159 . 1 1 29 29 PRO HD2 H 1 3.607 0.005 . 1 . . . . 111 Pro HD# . 6855 1 160 . 1 1 29 29 PRO HD3 H 1 3.607 0.005 . 1 . . . . 111 Pro HD# . 6855 1 161 . 1 1 29 29 PRO CA C 13 62.847 0.050 . 1 . . . . 111 Pro CA . 6855 1 162 . 1 1 29 29 PRO CB C 13 34.006 0.050 . 1 . . . . 111 Pro CB . 6855 1 163 . 1 1 29 29 PRO CD C 13 50.518 0.050 . 1 . . . . 111 Pro CD . 6855 1 164 . 1 1 30 30 GLN H H 1 9.015 0.005 . 1 . . . . 112 Gln HN . 6855 1 165 . 1 1 30 30 GLN HA H 1 4.212 0.005 . 1 . . . . 112 Gln HA . 6855 1 166 . 1 1 30 30 GLN HB2 H 1 2.207 0.005 . 2 . . . . 112 Gln HB1 . 6855 1 167 . 1 1 30 30 GLN HB3 H 1 1.998 0.005 . 2 . . . . 112 Gln HB2 . 6855 1 168 . 1 1 30 30 GLN HG2 H 1 2.516 0.005 . 2 . . . . 112 Gln HG1 . 6855 1 169 . 1 1 30 30 GLN HG3 H 1 2.331 0.005 . 2 . . . . 112 Gln HG2 . 6855 1 170 . 1 1 30 30 GLN HE21 H 1 7.571 0.005 . 1 . . . . 112 Gln HE21 . 6855 1 171 . 1 1 30 30 GLN HE22 H 1 6.770 0.005 . 1 . . . . 112 Gln HE22 . 6855 1 172 . 1 1 30 30 GLN CA C 13 55.604 0.050 . 1 . . . . 112 Gln CA . 6855 1 173 . 1 1 30 30 GLN CB C 13 30.692 0.050 . 1 . . . . 112 Gln CB . 6855 1 174 . 1 1 30 30 GLN CG C 13 34.410 0.050 . 1 . . . . 112 Gln CG . 6855 1 175 . 1 1 30 30 GLN N N 15 119.637 0.050 . 1 . . . . 112 Gln N . 6855 1 176 . 1 1 30 30 GLN NE2 N 15 113.709 0.050 . 1 . . . . 112 Gln NE2 . 6855 1 177 . 1 1 31 31 ASN H H 1 7.385 0.005 . 1 . . . . 113 Asn HN . 6855 1 178 . 1 1 31 31 ASN HA H 1 4.688 0.005 . 1 . . . . 113 Asn HA . 6855 1 179 . 1 1 31 31 ASN HB2 H 1 2.821 0.005 . 2 . . . . 113 Asn HB1 . 6855 1 180 . 1 1 31 31 ASN HB3 H 1 2.680 0.005 . 2 . . . . 113 Asn HB2 . 6855 1 181 . 1 1 31 31 ASN HD21 H 1 7.437 0.005 . 1 . . . . 113 Asn HD21 . 6855 1 182 . 1 1 31 31 ASN HD22 H 1 6.586 0.005 . 1 . . . . 113 Asn HD22 . 6855 1 183 . 1 1 31 31 ASN CA C 13 52.470 0.050 . 1 . . . . 113 Asn CA . 6855 1 184 . 1 1 31 31 ASN CB C 13 41.815 0.050 . 1 . . . . 113 Asn CB . 6855 1 185 . 1 1 31 31 ASN N N 15 113.109 0.050 . 1 . . . . 113 Asn N . 6855 1 186 . 1 1 31 31 ASN ND2 N 15 114.874 0.050 . 1 . . . . 113 Asn ND2 . 6855 1 187 . 1 1 32 32 ASP H H 1 8.566 0.005 . 1 . . . . 114 Asp HN . 6855 1 188 . 1 1 32 32 ASP HA H 1 4.505 0.005 . 1 . . . . 114 Asp HA . 6855 1 189 . 1 1 32 32 ASP HB2 H 1 2.719 0.005 . 2 . . . . 114 Asp HB1 . 6855 1 190 . 1 1 32 32 ASP HB3 H 1 2.618 0.005 . 2 . . . . 114 Asp HB2 . 6855 1 191 . 1 1 32 32 ASP CA C 13 56.754 0.050 . 1 . . . . 114 Asp CA . 6855 1 192 . 1 1 32 32 ASP CB C 13 41.179 0.050 . 1 . . . . 114 Asp CB . 6855 1 193 . 1 1 32 32 ASP N N 15 118.124 0.050 . 1 . . . . 114 Asp N . 6855 1 194 . 1 1 33 33 ASP H H 1 8.473 0.005 . 1 . . . . 115 Asp HN . 6855 1 195 . 1 1 33 33 ASP HA H 1 4.725 0.005 . 1 . . . . 115 Asp HA . 6855 1 196 . 1 1 33 33 ASP HB2 H 1 2.803 0.005 . 2 . . . . 115 Asp HB1 . 6855 1 197 . 1 1 33 33 ASP HB3 H 1 2.673 0.005 . 2 . . . . 115 Asp HB2 . 6855 1 198 . 1 1 33 33 ASP CA C 13 54.579 0.050 . 1 . . . . 115 Asp CA . 6855 1 199 . 1 1 33 33 ASP CB C 13 40.847 0.050 . 1 . . . . 115 Asp CB . 6855 1 200 . 1 1 33 33 ASP N N 15 117.363 0.050 . 1 . . . . 115 Asp N . 6855 1 201 . 1 1 34 34 GLU H H 1 7.395 0.005 . 1 . . . . 116 Glu HN . 6855 1 202 . 1 1 34 34 GLU HA H 1 5.175 0.005 . 1 . . . . 116 Glu HA . 6855 1 203 . 1 1 34 34 GLU HB2 H 1 2.469 0.005 . 2 . . . . 116 Glu HB1 . 6855 1 204 . 1 1 34 34 GLU HB3 H 1 2.202 0.005 . 2 . . . . 116 Glu HB2 . 6855 1 205 . 1 1 34 34 GLU CA C 13 54.944 0.050 . 1 . . . . 116 Glu CA . 6855 1 206 . 1 1 34 34 GLU CB C 13 33.211 0.050 . 1 . . . . 116 Glu CB . 6855 1 207 . 1 1 34 34 GLU N N 15 119.038 0.050 . 1 . . . . 116 Glu N . 6855 1 208 . 1 1 35 35 LEU H H 1 8.422 0.005 . 1 . . . . 117 Leu HN . 6855 1 209 . 1 1 35 35 LEU HA H 1 4.380 0.005 . 1 . . . . 117 Leu HA . 6855 1 210 . 1 1 35 35 LEU HB2 H 1 1.424 0.005 . 2 . . . . 117 Leu HB1 . 6855 1 211 . 1 1 35 35 LEU HB3 H 1 1.277 0.005 . 2 . . . . 117 Leu HB2 . 6855 1 212 . 1 1 35 35 LEU HG H 1 1.456 0.005 . 1 . . . . 117 Leu HG . 6855 1 213 . 1 1 35 35 LEU HD11 H 1 0.683 0.005 . 1 . . . . 117 Leu HD# . 6855 1 214 . 1 1 35 35 LEU HD12 H 1 0.683 0.005 . 1 . . . . 117 Leu HD# . 6855 1 215 . 1 1 35 35 LEU HD13 H 1 0.683 0.005 . 1 . . . . 117 Leu HD# . 6855 1 216 . 1 1 35 35 LEU CA C 13 54.143 0.050 . 1 . . . . 117 Leu CA . 6855 1 217 . 1 1 35 35 LEU CB C 13 45.138 0.050 . 1 . . . . 117 Leu CB . 6855 1 218 . 1 1 35 35 LEU CG C 13 27.134 0.050 . 1 . . . . 117 Leu CG . 6855 1 219 . 1 1 35 35 LEU CD1 C 13 25.464 0.050 . 1 . . . . 117 Leu CD# . 6855 1 220 . 1 1 35 35 LEU CD2 C 13 25.464 0.050 . 1 . . . . 117 Leu CD# . 6855 1 221 . 1 1 35 35 LEU N N 15 120.746 0.050 . 1 . . . . 117 Leu N . 6855 1 222 . 1 1 36 36 GLU H H 1 7.868 0.005 . 1 . . . . 118 Glu HN . 6855 1 223 . 1 1 36 36 GLU HA H 1 4.565 0.005 . 1 . . . . 118 Glu HA . 6855 1 224 . 1 1 36 36 GLU HB2 H 1 1.935 0.005 . 2 . . . . 118 Glu HB1 . 6855 1 225 . 1 1 36 36 GLU HB3 H 1 1.786 0.005 . 2 . . . . 118 Glu HB2 . 6855 1 226 . 1 1 36 36 GLU HG2 H 1 2.482 0.005 . 2 . . . . 118 Glu HG1 . 6855 1 227 . 1 1 36 36 GLU HG3 H 1 1.961 0.005 . 2 . . . . 118 Glu HG2 . 6855 1 228 . 1 1 36 36 GLU CA C 13 55.891 0.050 . 1 . . . . 118 Glu CA . 6855 1 229 . 1 1 36 36 GLU CB C 13 30.243 0.050 . 1 . . . . 118 Glu CB . 6855 1 230 . 1 1 36 36 GLU CG C 13 36.488 0.050 . 1 . . . . 118 Glu CG . 6855 1 231 . 1 1 36 36 GLU N N 15 118.556 0.050 . 1 . . . . 118 Glu N . 6855 1 232 . 1 1 37 37 LEU H H 1 8.851 0.005 . 1 . . . . 119 Leu HN . 6855 1 233 . 1 1 37 37 LEU HA H 1 4.672 0.005 . 1 . . . . 119 Leu HA . 6855 1 234 . 1 1 37 37 LEU HB2 H 1 2.001 0.005 . 2 . . . . 119 Leu HB1 . 6855 1 235 . 1 1 37 37 LEU HB3 H 1 1.631 0.005 . 2 . . . . 119 Leu HB2 . 6855 1 236 . 1 1 37 37 LEU HG H 1 1.841 0.005 . 1 . . . . 119 Leu HG . 6855 1 237 . 1 1 37 37 LEU HD11 H 1 0.755 0.005 . 2 . . . . 119 Leu HD1# . 6855 1 238 . 1 1 37 37 LEU HD12 H 1 0.755 0.005 . 2 . . . . 119 Leu HD1# . 6855 1 239 . 1 1 37 37 LEU HD13 H 1 0.755 0.005 . 2 . . . . 119 Leu HD1# . 6855 1 240 . 1 1 37 37 LEU HD21 H 1 0.467 0.005 . 2 . . . . 119 Leu HD2# . 6855 1 241 . 1 1 37 37 LEU HD22 H 1 0.467 0.005 . 2 . . . . 119 Leu HD2# . 6855 1 242 . 1 1 37 37 LEU HD23 H 1 0.467 0.005 . 2 . . . . 119 Leu HD2# . 6855 1 243 . 1 1 37 37 LEU CA C 13 53.805 0.050 . 1 . . . . 119 Leu CA . 6855 1 244 . 1 1 37 37 LEU CB C 13 43.356 0.050 . 1 . . . . 119 Leu CB . 6855 1 245 . 1 1 37 37 LEU CG C 13 26.686 0.050 . 1 . . . . 119 Leu CG . 6855 1 246 . 1 1 37 37 LEU CD1 C 13 25.430 0.050 . 2 . . . . 119 Leu CD1 . 6855 1 247 . 1 1 37 37 LEU CD2 C 13 23.487 0.050 . 2 . . . . 119 Leu CD2 . 6855 1 248 . 1 1 37 37 LEU N N 15 126.352 0.050 . 1 . . . . 119 Leu N . 6855 1 249 . 1 1 38 38 LYS H H 1 9.057 0.005 . 1 . . . . 120 Lys HN . 6855 1 250 . 1 1 38 38 LYS HA H 1 4.566 0.005 . 1 . . . . 120 Lys HA . 6855 1 251 . 1 1 38 38 LYS HB2 H 1 1.771 0.005 . 2 . . . . 120 Lys HB1 . 6855 1 252 . 1 1 38 38 LYS HB3 H 1 1.613 0.005 . 2 . . . . 120 Lys HB2 . 6855 1 253 . 1 1 38 38 LYS HE2 H 1 2.883 0.005 . 1 . . . . 120 Lys HE# . 6855 1 254 . 1 1 38 38 LYS HE3 H 1 2.883 0.005 . 1 . . . . 120 Lys HE# . 6855 1 255 . 1 1 38 38 LYS CA C 13 54.667 0.050 . 1 . . . . 120 Lys CA . 6855 1 256 . 1 1 38 38 LYS CB C 13 33.957 0.050 . 1 . . . . 120 Lys CB . 6855 1 257 . 1 1 38 38 LYS CE C 13 42.053 0.050 . 1 . . . . 120 Lys CE . 6855 1 258 . 1 1 38 38 LYS N N 15 126.001 0.050 . 1 . . . . 120 Lys N . 6855 1 259 . 1 1 39 39 VAL H H 1 8.050 0.005 . 1 . . . . 121 Val HN . 6855 1 260 . 1 1 39 39 VAL HA H 1 2.892 0.005 . 1 . . . . 121 Val HA . 6855 1 261 . 1 1 39 39 VAL HB H 1 1.720 0.005 . 1 . . . . 121 Val HB . 6855 1 262 . 1 1 39 39 VAL HG11 H 1 0.793 0.005 . 2 . . . . 121 Val HG1# . 6855 1 263 . 1 1 39 39 VAL HG12 H 1 0.793 0.005 . 2 . . . . 121 Val HG1# . 6855 1 264 . 1 1 39 39 VAL HG13 H 1 0.793 0.005 . 2 . . . . 121 Val HG1# . 6855 1 265 . 1 1 39 39 VAL HG21 H 1 0.708 0.005 . 2 . . . . 121 Val HG2# . 6855 1 266 . 1 1 39 39 VAL HG22 H 1 0.708 0.005 . 2 . . . . 121 Val HG2# . 6855 1 267 . 1 1 39 39 VAL HG23 H 1 0.708 0.005 . 2 . . . . 121 Val HG2# . 6855 1 268 . 1 1 39 39 VAL CA C 13 66.045 0.050 . 1 . . . . 121 Val CA . 6855 1 269 . 1 1 39 39 VAL CB C 13 31.488 0.050 . 1 . . . . 121 Val CB . 6855 1 270 . 1 1 39 39 VAL CG1 C 13 22.561 0.050 . 2 . . . . 121 Val CG1 . 6855 1 271 . 1 1 39 39 VAL CG2 C 13 20.915 0.050 . 2 . . . . 121 Val CG2 . 6855 1 272 . 1 1 39 39 VAL N N 15 121.976 0.050 . 1 . . . . 121 Val N . 6855 1 273 . 1 1 40 40 GLY H H 1 8.437 0.005 . 1 . . . . 122 Gly HN . 6855 1 274 . 1 1 40 40 GLY HA2 H 1 4.445 0.005 . 1 . . . . 122 Gly HA1 . 6855 1 275 . 1 1 40 40 GLY HA3 H 1 3.427 0.005 . 1 . . . . 122 Gly HA2 . 6855 1 276 . 1 1 40 40 GLY CA C 13 44.870 0.050 . 1 . . . . 122 Gly CA . 6855 1 277 . 1 1 40 40 GLY N N 15 115.454 0.050 . 1 . . . . 122 Gly N . 6855 1 278 . 1 1 41 41 ASP H H 1 8.135 0.005 . 1 . . . . 123 Asp HN . 6855 1 279 . 1 1 41 41 ASP HA H 1 4.408 0.005 . 1 . . . . 123 Asp HA . 6855 1 280 . 1 1 41 41 ASP HB2 H 1 2.752 0.005 . 2 . . . . 123 Asp HB1 . 6855 1 281 . 1 1 41 41 ASP HB3 H 1 2.342 0.005 . 2 . . . . 123 Asp HB2 . 6855 1 282 . 1 1 41 41 ASP CA C 13 55.971 0.050 . 1 . . . . 123 Asp CA . 6855 1 283 . 1 1 41 41 ASP CB C 13 42.150 0.050 . 1 . . . . 123 Asp CB . 6855 1 284 . 1 1 41 41 ASP N N 15 122.699 0.050 . 1 . . . . 123 Asp N . 6855 1 285 . 1 1 42 42 ILE H H 1 8.317 0.005 . 1 . . . . 124 Ile HN . 6855 1 286 . 1 1 42 42 ILE HA H 1 4.835 0.005 . 1 . . . . 124 Ile HA . 6855 1 287 . 1 1 42 42 ILE HB H 1 1.783 0.005 . 1 . . . . 124 Ile HB . 6855 1 288 . 1 1 42 42 ILE HG12 H 1 1.566 0.005 . 2 . . . . 124 Ile HG11 . 6855 1 289 . 1 1 42 42 ILE HG13 H 1 1.108 0.005 . 2 . . . . 124 Ile HG12 . 6855 1 290 . 1 1 42 42 ILE HG21 H 1 0.755 0.005 . 1 . . . . 124 Ile HG2# . 6855 1 291 . 1 1 42 42 ILE HG22 H 1 0.755 0.005 . 1 . . . . 124 Ile HG2# . 6855 1 292 . 1 1 42 42 ILE HG23 H 1 0.755 0.005 . 1 . . . . 124 Ile HG2# . 6855 1 293 . 1 1 42 42 ILE HD11 H 1 0.730 0.005 . 1 . . . . 124 Ile HD1# . 6855 1 294 . 1 1 42 42 ILE HD12 H 1 0.730 0.005 . 1 . . . . 124 Ile HD1# . 6855 1 295 . 1 1 42 42 ILE HD13 H 1 0.730 0.005 . 1 . . . . 124 Ile HD1# . 6855 1 296 . 1 1 42 42 ILE CA C 13 59.797 0.050 . 1 . . . . 124 Ile CA . 6855 1 297 . 1 1 42 42 ILE CB C 13 38.348 0.050 . 1 . . . . 124 Ile CB . 6855 1 298 . 1 1 42 42 ILE CG1 C 13 27.475 0.050 . 1 . . . . 124 Ile CG1 . 6855 1 299 . 1 1 42 42 ILE CG2 C 13 17.266 0.050 . 1 . . . . 124 Ile CG2 . 6855 1 300 . 1 1 42 42 ILE CD1 C 13 11.760 0.050 . 1 . . . . 124 Ile CD1 . 6855 1 301 . 1 1 42 42 ILE N N 15 120.687 0.050 . 1 . . . . 124 Ile N . 6855 1 302 . 1 1 43 43 ILE H H 1 8.672 0.005 . 1 . . . . 125 Ile HN . 6855 1 303 . 1 1 43 43 ILE HA H 1 4.293 0.005 . 1 . . . . 125 Ile HA . 6855 1 304 . 1 1 43 43 ILE HB H 1 1.280 0.005 . 1 . . . . 125 Ile HB . 6855 1 305 . 1 1 43 43 ILE HG12 H 1 1.088 0.005 . 2 . . . . 125 Ile HG11 . 6855 1 306 . 1 1 43 43 ILE HG13 H 1 0.494 0.005 . 2 . . . . 125 Ile HG12 . 6855 1 307 . 1 1 43 43 ILE HG21 H 1 0.408 0.005 . 1 . . . . 125 Ile HG2# . 6855 1 308 . 1 1 43 43 ILE HG22 H 1 0.408 0.005 . 1 . . . . 125 Ile HG2# . 6855 1 309 . 1 1 43 43 ILE HG23 H 1 0.408 0.005 . 1 . . . . 125 Ile HG2# . 6855 1 310 . 1 1 43 43 ILE HD11 H 1 -0.175 0.005 . 1 . . . . 125 Ile HD1# . 6855 1 311 . 1 1 43 43 ILE HD12 H 1 -0.175 0.005 . 1 . . . . 125 Ile HD1# . 6855 1 312 . 1 1 43 43 ILE HD13 H 1 -0.175 0.005 . 1 . . . . 125 Ile HD1# . 6855 1 313 . 1 1 43 43 ILE CA C 13 59.597 0.050 . 1 . . . . 125 Ile CA . 6855 1 314 . 1 1 43 43 ILE CB C 13 42.195 0.050 . 1 . . . . 125 Ile CB . 6855 1 315 . 1 1 43 43 ILE CG1 C 13 27.988 0.050 . 1 . . . . 125 Ile CG1 . 6855 1 316 . 1 1 43 43 ILE CG2 C 13 17.398 0.050 . 1 . . . . 125 Ile CG2 . 6855 1 317 . 1 1 43 43 ILE CD1 C 13 14.061 0.050 . 1 . . . . 125 Ile CD1 . 6855 1 318 . 1 1 43 43 ILE N N 15 126.377 0.050 . 1 . . . . 125 Ile N . 6855 1 319 . 1 1 44 44 GLU H H 1 7.973 0.005 . 1 . . . . 126 Glu HN . 6855 1 320 . 1 1 44 44 GLU HA H 1 4.786 0.005 . 1 . . . . 126 Glu HA . 6855 1 321 . 1 1 44 44 GLU HB2 H 1 1.954 0.005 . 1 . . . . 126 Glu HB# . 6855 1 322 . 1 1 44 44 GLU HB3 H 1 1.954 0.005 . 1 . . . . 126 Glu HB# . 6855 1 323 . 1 1 44 44 GLU HG2 H 1 2.196 0.005 . 2 . . . . 126 Glu HG1 . 6855 1 324 . 1 1 44 44 GLU HG3 H 1 1.957 0.005 . 2 . . . . 126 Glu HG2 . 6855 1 325 . 1 1 44 44 GLU CA C 13 55.458 0.050 . 1 . . . . 126 Glu CA . 6855 1 326 . 1 1 44 44 GLU CB C 13 31.101 0.050 . 1 . . . . 126 Glu CB . 6855 1 327 . 1 1 44 44 GLU CG C 13 36.780 0.050 . 1 . . . . 126 Glu CG . 6855 1 328 . 1 1 44 44 GLU N N 15 125.448 0.050 . 1 . . . . 126 Glu N . 6855 1 329 . 1 1 45 45 VAL H H 1 8.994 0.005 . 1 . . . . 127 Val HN . 6855 1 330 . 1 1 45 45 VAL HA H 1 4.147 0.005 . 1 . . . . 127 Val HA . 6855 1 331 . 1 1 45 45 VAL HB H 1 1.923 0.005 . 1 . . . . 127 Val HB . 6855 1 332 . 1 1 45 45 VAL HG11 H 1 1.129 0.005 . 2 . . . . 127 Val HG1# . 6855 1 333 . 1 1 45 45 VAL HG12 H 1 1.129 0.005 . 2 . . . . 127 Val HG1# . 6855 1 334 . 1 1 45 45 VAL HG13 H 1 1.129 0.005 . 2 . . . . 127 Val HG1# . 6855 1 335 . 1 1 45 45 VAL HG21 H 1 0.755 0.005 . 2 . . . . 127 Val HG2# . 6855 1 336 . 1 1 45 45 VAL HG22 H 1 0.755 0.005 . 2 . . . . 127 Val HG2# . 6855 1 337 . 1 1 45 45 VAL HG23 H 1 0.755 0.005 . 2 . . . . 127 Val HG2# . 6855 1 338 . 1 1 45 45 VAL CA C 13 64.711 0.050 . 1 . . . . 127 Val CA . 6855 1 339 . 1 1 45 45 VAL CB C 13 33.144 0.050 . 1 . . . . 127 Val CB . 6855 1 340 . 1 1 45 45 VAL CG1 C 13 23.608 0.050 . 2 . . . . 127 Val CG1 . 6855 1 341 . 1 1 45 45 VAL CG2 C 13 21.645 0.050 . 2 . . . . 127 Val CG2 . 6855 1 342 . 1 1 45 45 VAL N N 15 127.322 0.050 . 1 . . . . 127 Val N . 6855 1 343 . 1 1 46 46 VAL H H 1 9.149 0.005 . 1 . . . . 128 Val HN . 6855 1 344 . 1 1 46 46 VAL HA H 1 4.185 0.005 . 1 . . . . 128 Val HA . 6855 1 345 . 1 1 46 46 VAL HB H 1 1.896 0.005 . 1 . . . . 128 Val HB . 6855 1 346 . 1 1 46 46 VAL HG11 H 1 0.836 0.005 . 2 . . . . 128 Val HG1# . 6855 1 347 . 1 1 46 46 VAL HG12 H 1 0.836 0.005 . 2 . . . . 128 Val HG1# . 6855 1 348 . 1 1 46 46 VAL HG13 H 1 0.836 0.005 . 2 . . . . 128 Val HG1# . 6855 1 349 . 1 1 46 46 VAL HG21 H 1 0.775 0.005 . 2 . . . . 128 Val HG2# . 6855 1 350 . 1 1 46 46 VAL HG22 H 1 0.775 0.005 . 2 . . . . 128 Val HG2# . 6855 1 351 . 1 1 46 46 VAL HG23 H 1 0.775 0.005 . 2 . . . . 128 Val HG2# . 6855 1 352 . 1 1 46 46 VAL CA C 13 63.215 0.050 . 1 . . . . 128 Val CA . 6855 1 353 . 1 1 46 46 VAL CB C 13 33.250 0.050 . 1 . . . . 128 Val CB . 6855 1 354 . 1 1 46 46 VAL CG1 C 13 21.245 0.050 . 2 . . . . 128 Val CG1 . 6855 1 355 . 1 1 46 46 VAL CG2 C 13 21.076 0.050 . 2 . . . . 128 Val CG2 . 6855 1 356 . 1 1 46 46 VAL N N 15 125.267 0.050 . 1 . . . . 128 Val N . 6855 1 357 . 1 1 47 47 GLY H H 1 7.467 0.005 . 1 . . . . 129 Gly HN . 6855 1 358 . 1 1 47 47 GLY HA2 H 1 4.023 0.005 . 1 . . . . 129 Gly HA1 . 6855 1 359 . 1 1 47 47 GLY HA3 H 1 3.742 0.005 . 1 . . . . 129 Gly HA2 . 6855 1 360 . 1 1 47 47 GLY CA C 13 45.635 0.050 . 1 . . . . 129 Gly CA . 6855 1 361 . 1 1 47 47 GLY N N 15 105.963 0.050 . 1 . . . . 129 Gly N . 6855 1 362 . 1 1 48 48 GLU H H 1 8.345 0.005 . 1 . . . . 130 Glu HN . 6855 1 363 . 1 1 48 48 GLU HA H 1 4.292 0.005 . 1 . . . . 130 Glu HA . 6855 1 364 . 1 1 48 48 GLU HB2 H 1 1.724 0.005 . 2 . . . . 130 Glu HB1 . 6855 1 365 . 1 1 48 48 GLU HB3 H 1 1.517 0.005 . 2 . . . . 130 Glu HB2 . 6855 1 366 . 1 1 48 48 GLU CA C 13 56.257 0.050 . 1 . . . . 130 Glu CA . 6855 1 367 . 1 1 48 48 GLU CB C 13 30.206 0.050 . 1 . . . . 130 Glu CB . 6855 1 368 . 1 1 48 48 GLU N N 15 121.051 0.050 . 1 . . . . 130 Glu N . 6855 1 369 . 1 1 49 49 VAL H H 1 8.342 0.005 . 1 . . . . 131 Val HN . 6855 1 370 . 1 1 49 49 VAL HA H 1 3.990 0.005 . 1 . . . . 131 Val HA . 6855 1 371 . 1 1 49 49 VAL HB H 1 1.899 0.005 . 1 . . . . 131 Val HB . 6855 1 372 . 1 1 49 49 VAL HG11 H 1 0.846 0.005 . 1 . . . . 131 Val HG# . 6855 1 373 . 1 1 49 49 VAL HG12 H 1 0.846 0.005 . 1 . . . . 131 Val HG# . 6855 1 374 . 1 1 49 49 VAL HG13 H 1 0.846 0.005 . 1 . . . . 131 Val HG# . 6855 1 375 . 1 1 49 49 VAL CA C 13 64.733 0.050 . 1 . . . . 131 Val CA . 6855 1 376 . 1 1 49 49 VAL CB C 13 33.560 0.050 . 1 . . . . 131 Val CB . 6855 1 377 . 1 1 49 49 VAL CG1 C 13 21.009 0.050 . 1 . . . . 131 Val CG# . 6855 1 378 . 1 1 49 49 VAL N N 15 124.181 0.050 . 1 . . . . 131 Val N . 6855 1 379 . 1 1 50 50 GLU H H 1 8.239 0.005 . 1 . . . . 132 Glu HN . 6855 1 380 . 1 1 50 50 GLU HA H 1 4.567 0.005 . 1 . . . . 132 Glu HA . 6855 1 381 . 1 1 50 50 GLU HB2 H 1 2.234 0.005 . 2 . . . . 132 Glu HB1 . 6855 1 382 . 1 1 50 50 GLU HB3 H 1 2.008 0.005 . 2 . . . . 132 Glu HB2 . 6855 1 383 . 1 1 50 50 GLU HG2 H 1 2.157 0.005 . 1 . . . . 132 Glu HG# . 6855 1 384 . 1 1 50 50 GLU HG3 H 1 2.157 0.005 . 1 . . . . 132 Glu HG# . 6855 1 385 . 1 1 50 50 GLU CA C 13 54.985 0.050 . 1 . . . . 132 Glu CA . 6855 1 386 . 1 1 50 50 GLU CB C 13 32.747 0.050 . 1 . . . . 132 Glu CB . 6855 1 387 . 1 1 50 50 GLU CG C 13 36.113 0.050 . 1 . . . . 132 Glu CG . 6855 1 388 . 1 1 50 50 GLU N N 15 116.275 0.050 . 1 . . . . 132 Glu N . 6855 1 389 . 1 1 51 51 GLU H H 1 8.904 0.005 . 1 . . . . 133 Glu HN . 6855 1 390 . 1 1 51 51 GLU HA H 1 4.064 0.005 . 1 . . . . 133 Glu HA . 6855 1 391 . 1 1 51 51 GLU HB2 H 1 2.002 0.005 . 2 . . . . 133 Glu HB1 . 6855 1 392 . 1 1 51 51 GLU HB3 H 1 1.960 0.005 . 2 . . . . 133 Glu HB2 . 6855 1 393 . 1 1 51 51 GLU HG2 H 1 2.190 0.005 . 1 . . . . 133 Glu HG# . 6855 1 394 . 1 1 51 51 GLU HG3 H 1 2.190 0.005 . 1 . . . . 133 Glu HG# . 6855 1 395 . 1 1 51 51 GLU CA C 13 59.588 0.050 . 1 . . . . 133 Glu CA . 6855 1 396 . 1 1 51 51 GLU CB C 13 29.348 0.050 . 1 . . . . 133 Glu CB . 6855 1 397 . 1 1 51 51 GLU CG C 13 36.258 0.050 . 1 . . . . 133 Glu CG . 6855 1 398 . 1 1 51 51 GLU N N 15 122.008 0.050 . 1 . . . . 133 Glu N . 6855 1 399 . 1 1 52 52 GLY H H 1 8.777 0.005 . 1 . . . . 134 Gly HN . 6855 1 400 . 1 1 52 52 GLY HA2 H 1 3.952 0.005 . 1 . . . . 134 Gly HA1 . 6855 1 401 . 1 1 52 52 GLY HA3 H 1 3.547 0.005 . 1 . . . . 134 Gly HA2 . 6855 1 402 . 1 1 52 52 GLY CA C 13 45.587 0.050 . 1 . . . . 134 Gly CA . 6855 1 403 . 1 1 52 52 GLY N N 15 112.357 0.050 . 1 . . . . 134 Gly N . 6855 1 404 . 1 1 53 53 TRP H H 1 8.359 0.005 . 1 . . . . 135 Trp HN . 6855 1 405 . 1 1 53 53 TRP HA H 1 4.789 0.005 . 1 . . . . 135 Trp HA . 6855 1 406 . 1 1 53 53 TRP HB2 H 1 2.838 0.005 . 2 . . . . 135 Trp HB1 . 6855 1 407 . 1 1 53 53 TRP HB3 H 1 2.667 0.005 . 2 . . . . 135 Trp HB2 . 6855 1 408 . 1 1 53 53 TRP HD1 H 1 7.045 0.005 . 1 . . . . 135 Trp HD1 . 6855 1 409 . 1 1 53 53 TRP HE1 H 1 9.863 0.005 . 1 . . . . 135 Trp HE1 . 6855 1 410 . 1 1 53 53 TRP HE3 H 1 6.492 0.005 . 1 . . . . 135 Trp HE3 . 6855 1 411 . 1 1 53 53 TRP HZ2 H 1 7.285 0.005 . 1 . . . . 135 Trp HZ2 . 6855 1 412 . 1 1 53 53 TRP CA C 13 57.521 0.050 . 1 . . . . 135 Trp CA . 6855 1 413 . 1 1 53 53 TRP CB C 13 32.472 0.050 . 1 . . . . 135 Trp CB . 6855 1 414 . 1 1 53 53 TRP CD1 C 13 126.702 0.050 . 1 . . . . 135 Trp CD1 . 6855 1 415 . 1 1 53 53 TRP CE3 C 13 119.687 0.050 . 1 . . . . 135 Trp CE3 . 6855 1 416 . 1 1 53 53 TRP CZ2 C 13 114.457 0.050 . 1 . . . . 135 Trp CZ2 . 6855 1 417 . 1 1 53 53 TRP N N 15 121.700 0.050 . 1 . . . . 135 Trp N . 6855 1 418 . 1 1 53 53 TRP NE1 N 15 129.149 0.050 . 1 . . . . 135 Trp NE1 . 6855 1 419 . 1 1 54 54 TRP H H 1 8.467 0.005 . 1 . . . . 136 Trp HN . 6855 1 420 . 1 1 54 54 TRP HA H 1 5.216 0.005 . 1 . . . . 136 Trp HA . 6855 1 421 . 1 1 54 54 TRP HB2 H 1 2.893 0.005 . 2 . . . . 136 Trp HB1 . 6855 1 422 . 1 1 54 54 TRP HB3 H 1 1.957 0.005 . 2 . . . . 136 Trp HB2 . 6855 1 423 . 1 1 54 54 TRP HD1 H 1 7.077 0.005 . 1 . . . . 136 Trp HD1 . 6855 1 424 . 1 1 54 54 TRP HE1 H 1 10.051 0.005 . 1 . . . . 136 Trp HE1 . 6855 1 425 . 1 1 54 54 TRP HE3 H 1 6.991 0.005 . 1 . . . . 136 Trp HE3 . 6855 1 426 . 1 1 54 54 TRP HZ2 H 1 7.392 0.005 . 1 . . . . 136 Trp HZ2 . 6855 1 427 . 1 1 54 54 TRP HZ3 H 1 7.144 0.005 . 1 . . . . 136 Trp HZ3 . 6855 1 428 . 1 1 54 54 TRP CA C 13 53.357 0.050 . 1 . . . . 136 Trp CA . 6855 1 429 . 1 1 54 54 TRP CB C 13 33.726 0.050 . 1 . . . . 136 Trp CB . 6855 1 430 . 1 1 54 54 TRP CD1 C 13 123.264 0.050 . 1 . . . . 136 Trp CD1 . 6855 1 431 . 1 1 54 54 TRP CE3 C 13 121.536 0.050 . 1 . . . . 136 Trp CE3 . 6855 1 432 . 1 1 54 54 TRP CZ2 C 13 114.711 0.050 . 1 . . . . 136 Trp CZ2 . 6855 1 433 . 1 1 54 54 TRP CZ3 C 13 124.916 0.050 . 1 . . . . 136 Trp CZ3 . 6855 1 434 . 1 1 54 54 TRP N N 15 125.499 0.050 . 1 . . . . 136 Trp N . 6855 1 435 . 1 1 54 54 TRP NE1 N 15 128.469 0.050 . 1 . . . . 136 Trp NE1 . 6855 1 436 . 1 1 55 55 GLU H H 1 8.754 0.005 . 1 . . . . 137 Glu HN . 6855 1 437 . 1 1 55 55 GLU HA H 1 5.185 0.005 . 1 . . . . 137 Glu HA . 6855 1 438 . 1 1 55 55 GLU HB2 H 1 1.749 0.005 . 1 . . . . 137 Glu HB# . 6855 1 439 . 1 1 55 55 GLU HB3 H 1 1.749 0.005 . 1 . . . . 137 Glu HB# . 6855 1 440 . 1 1 55 55 GLU HG2 H 1 2.434 0.005 . 2 . . . . 137 Glu HG1 . 6855 1 441 . 1 1 55 55 GLU HG3 H 1 1.907 0.005 . 2 . . . . 137 Glu HG2 . 6855 1 442 . 1 1 55 55 GLU CA C 13 54.836 0.050 . 1 . . . . 137 Glu CA . 6855 1 443 . 1 1 55 55 GLU CB C 13 32.668 0.050 . 1 . . . . 137 Glu CB . 6855 1 444 . 1 1 55 55 GLU CG C 13 36.761 0.050 . 1 . . . . 137 Glu CG . 6855 1 445 . 1 1 55 55 GLU N N 15 119.670 0.050 . 1 . . . . 137 Glu N . 6855 1 446 . 1 1 56 56 GLY H H 1 9.525 0.005 . 1 . . . . 138 Gly HN . 6855 1 447 . 1 1 56 56 GLY HA2 H 1 5.236 0.005 . 1 . . . . 138 Gly HA1 . 6855 1 448 . 1 1 56 56 GLY HA3 H 1 3.860 0.005 . 1 . . . . 138 Gly HA2 . 6855 1 449 . 1 1 56 56 GLY CA C 13 46.087 0.050 . 1 . . . . 138 Gly CA . 6855 1 450 . 1 1 56 56 GLY N N 15 113.533 0.050 . 1 . . . . 138 Gly N . 6855 1 451 . 1 1 57 57 VAL H H 1 8.915 0.005 . 1 . . . . 139 Val HN . 6855 1 452 . 1 1 57 57 VAL HA H 1 5.046 0.005 . 1 . . . . 139 Val HA . 6855 1 453 . 1 1 57 57 VAL HB H 1 1.865 0.005 . 1 . . . . 139 Val HB . 6855 1 454 . 1 1 57 57 VAL HG11 H 1 0.828 0.005 . 2 . . . . 139 Val HG1# . 6855 1 455 . 1 1 57 57 VAL HG12 H 1 0.828 0.005 . 2 . . . . 139 Val HG1# . 6855 1 456 . 1 1 57 57 VAL HG13 H 1 0.828 0.005 . 2 . . . . 139 Val HG1# . 6855 1 457 . 1 1 57 57 VAL HG21 H 1 0.729 0.005 . 2 . . . . 139 Val HG2# . 6855 1 458 . 1 1 57 57 VAL HG22 H 1 0.729 0.005 . 2 . . . . 139 Val HG2# . 6855 1 459 . 1 1 57 57 VAL HG23 H 1 0.729 0.005 . 2 . . . . 139 Val HG2# . 6855 1 460 . 1 1 57 57 VAL CA C 13 61.138 0.050 . 1 . . . . 139 Val CA . 6855 1 461 . 1 1 57 57 VAL CB C 13 34.392 0.050 . 1 . . . . 139 Val CB . 6855 1 462 . 1 1 57 57 VAL CG1 C 13 20.543 0.050 . 2 . . . . 139 Val CG1 . 6855 1 463 . 1 1 57 57 VAL CG2 C 13 21.130 0.050 . 2 . . . . 139 Val CG2 . 6855 1 464 . 1 1 57 57 VAL N N 15 118.196 0.050 . 1 . . . . 139 Val N . 6855 1 465 . 1 1 58 58 LEU H H 1 9.120 0.005 . 1 . . . . 140 Leu HN . 6855 1 466 . 1 1 58 58 LEU HA H 1 4.683 0.005 . 1 . . . . 140 Leu HA . 6855 1 467 . 1 1 58 58 LEU HB2 H 1 1.765 0.005 . 2 . . . . 140 Leu HB1 . 6855 1 468 . 1 1 58 58 LEU HB3 H 1 1.173 0.005 . 2 . . . . 140 Leu HB2 . 6855 1 469 . 1 1 58 58 LEU HG H 1 1.438 0.005 . 1 . . . . 140 Leu HG . 6855 1 470 . 1 1 58 58 LEU HD11 H 1 0.829 0.005 . 1 . . . . 140 Leu HD# . 6855 1 471 . 1 1 58 58 LEU HD12 H 1 0.829 0.005 . 1 . . . . 140 Leu HD# . 6855 1 472 . 1 1 58 58 LEU HD13 H 1 0.829 0.005 . 1 . . . . 140 Leu HD# . 6855 1 473 . 1 1 58 58 LEU CA C 13 54.415 0.050 . 1 . . . . 140 Leu CA . 6855 1 474 . 1 1 58 58 LEU CB C 13 46.828 0.050 . 1 . . . . 140 Leu CB . 6855 1 475 . 1 1 58 58 LEU CG C 13 27.918 0.050 . 1 . . . . 140 Leu CG . 6855 1 476 . 1 1 58 58 LEU CD1 C 13 23.777 0.050 . 1 . . . . 140 Leu CD# . 6855 1 477 . 1 1 58 58 LEU CD2 C 13 23.777 0.050 . 1 . . . . 140 Leu CD# . 6855 1 478 . 1 1 58 58 LEU N N 15 130.030 0.050 . 1 . . . . 140 Leu N . 6855 1 479 . 1 1 59 59 ASN H H 1 9.728 0.005 . 1 . . . . 141 Asn HN . 6855 1 480 . 1 1 59 59 ASN HA H 1 4.357 0.005 . 1 . . . . 141 Asn HA . 6855 1 481 . 1 1 59 59 ASN HB2 H 1 2.992 0.005 . 2 . . . . 141 Asn HB1 . 6855 1 482 . 1 1 59 59 ASN HB3 H 1 2.726 0.005 . 2 . . . . 141 Asn HB2 . 6855 1 483 . 1 1 59 59 ASN HD21 H 1 7.693 0.005 . 1 . . . . 141 Asn HD21 . 6855 1 484 . 1 1 59 59 ASN HD22 H 1 7.072 0.005 . 1 . . . . 141 Asn HD22 . 6855 1 485 . 1 1 59 59 ASN CA C 13 54.642 0.050 . 1 . . . . 141 Asn CA . 6855 1 486 . 1 1 59 59 ASN CB C 13 37.740 0.050 . 1 . . . . 141 Asn CB . 6855 1 487 . 1 1 59 59 ASN N N 15 128.141 0.050 . 1 . . . . 141 Asn N . 6855 1 488 . 1 1 59 59 ASN ND2 N 15 114.316 0.050 . 1 . . . . 141 Asn ND2 . 6855 1 489 . 1 1 60 60 GLY H H 1 8.464 0.005 . 1 . . . . 142 Gly HN . 6855 1 490 . 1 1 60 60 GLY HA2 H 1 4.114 0.005 . 1 . . . . 142 Gly HA1 . 6855 1 491 . 1 1 60 60 GLY HA3 H 1 3.492 0.005 . 1 . . . . 142 Gly HA2 . 6855 1 492 . 1 1 60 60 GLY CA C 13 45.747 0.050 . 1 . . . . 142 Gly CA . 6855 1 493 . 1 1 60 60 GLY N N 15 102.995 0.050 . 1 . . . . 142 Gly N . 6855 1 494 . 1 1 61 61 LYS H H 1 7.823 0.005 . 1 . . . . 143 Lys HN . 6855 1 495 . 1 1 61 61 LYS HA H 1 4.616 0.005 . 1 . . . . 143 Lys HA . 6855 1 496 . 1 1 61 61 LYS HB2 H 1 1.856 0.005 . 2 . . . . 143 Lys HB1 . 6855 1 497 . 1 1 61 61 LYS HB3 H 1 1.725 0.005 . 2 . . . . 143 Lys HB2 . 6855 1 498 . 1 1 61 61 LYS HG2 H 1 1.417 0.005 . 2 . . . . 143 Lys HG1 . 6855 1 499 . 1 1 61 61 LYS HG3 H 1 1.253 0.005 . 2 . . . . 143 Lys HG2 . 6855 1 500 . 1 1 61 61 LYS HE2 H 1 2.979 0.005 . 1 . . . . 143 Lys HE# . 6855 1 501 . 1 1 61 61 LYS HE3 H 1 2.979 0.005 . 1 . . . . 143 Lys HE# . 6855 1 502 . 1 1 61 61 LYS CA C 13 55.334 0.050 . 1 . . . . 143 Lys CA . 6855 1 503 . 1 1 61 61 LYS CB C 13 35.175 0.050 . 1 . . . . 143 Lys CB . 6855 1 504 . 1 1 61 61 LYS CG C 13 25.322 0.050 . 1 . . . . 143 Lys CG . 6855 1 505 . 1 1 61 61 LYS CE C 13 42.435 0.050 . 1 . . . . 143 Lys CE . 6855 1 506 . 1 1 61 61 LYS N N 15 123.349 0.050 . 1 . . . . 143 Lys N . 6855 1 507 . 1 1 62 62 THR H H 1 8.427 0.005 . 1 . . . . 144 Thr HN . 6855 1 508 . 1 1 62 62 THR HA H 1 5.458 0.005 . 1 . . . . 144 Thr HA . 6855 1 509 . 1 1 62 62 THR HB H 1 3.965 0.005 . 1 . . . . 144 Thr HB . 6855 1 510 . 1 1 62 62 THR HG21 H 1 1.097 0.005 . 1 . . . . 144 Thr HG2# . 6855 1 511 . 1 1 62 62 THR HG22 H 1 1.097 0.005 . 1 . . . . 144 Thr HG2# . 6855 1 512 . 1 1 62 62 THR HG23 H 1 1.097 0.005 . 1 . . . . 144 Thr HG2# . 6855 1 513 . 1 1 62 62 THR CA C 13 61.309 0.050 . 1 . . . . 144 Thr CA . 6855 1 514 . 1 1 62 62 THR CB C 13 70.247 0.050 . 1 . . . . 144 Thr CB . 6855 1 515 . 1 1 62 62 THR CG2 C 13 21.380 0.050 . 1 . . . . 144 Thr CG2 . 6855 1 516 . 1 1 62 62 THR N N 15 119.752 0.050 . 1 . . . . 144 Thr N . 6855 1 517 . 1 1 63 63 GLY H H 1 8.974 0.005 . 1 . . . . 145 Gly HN . 6855 1 518 . 1 1 63 63 GLY HA2 H 1 4.435 0.005 . 1 . . . . 145 Gly HA1 . 6855 1 519 . 1 1 63 63 GLY HA3 H 1 3.835 0.005 . 1 . . . . 145 Gly HA2 . 6855 1 520 . 1 1 63 63 GLY CA C 13 46.075 0.050 . 1 . . . . 145 Gly CA . 6855 1 521 . 1 1 63 63 GLY N N 15 112.606 0.050 . 1 . . . . 145 Gly N . 6855 1 522 . 1 1 64 64 MET H H 1 8.806 0.005 . 1 . . . . 146 Met HN . 6855 1 523 . 1 1 64 64 MET HA H 1 5.873 0.005 . 1 . . . . 146 Met HA . 6855 1 524 . 1 1 64 64 MET HB2 H 1 2.050 0.005 . 2 . . . . 146 Met HB1 . 6855 1 525 . 1 1 64 64 MET HB3 H 1 1.972 0.005 . 2 . . . . 146 Met HB2 . 6855 1 526 . 1 1 64 64 MET HG2 H 1 2.554 0.005 . 2 . . . . 146 Met HG1 . 6855 1 527 . 1 1 64 64 MET HG3 H 1 2.460 0.005 . 2 . . . . 146 Met HG2 . 6855 1 528 . 1 1 64 64 MET CA C 13 54.450 0.050 . 1 . . . . 146 Met CA . 6855 1 529 . 1 1 64 64 MET CB C 13 35.911 0.050 . 1 . . . . 146 Met CB . 6855 1 530 . 1 1 64 64 MET CG C 13 32.250 0.050 . 1 . . . . 146 Met CG . 6855 1 531 . 1 1 64 64 MET N N 15 117.502 0.050 . 1 . . . . 146 Met N . 6855 1 532 . 1 1 65 65 PHE H H 1 9.117 0.005 . 1 . . . . 147 Phe HN . 6855 1 533 . 1 1 65 65 PHE HA H 1 5.041 0.005 . 1 . . . . 147 Phe HA . 6855 1 534 . 1 1 65 65 PHE HB2 H 1 2.987 0.005 . 2 . . . . 147 Phe HB1 . 6855 1 535 . 1 1 65 65 PHE HB3 H 1 2.648 0.005 . 2 . . . . 147 Phe HB2 . 6855 1 536 . 1 1 65 65 PHE HD1 H 1 6.830 0.005 . 1 . . . . 147 Phe HD# . 6855 1 537 . 1 1 65 65 PHE HD2 H 1 6.830 0.005 . 1 . . . . 147 Phe HD# . 6855 1 538 . 1 1 65 65 PHE HE1 H 1 7.240 0.005 . 1 . . . . 147 Phe HE# . 6855 1 539 . 1 1 65 65 PHE HE2 H 1 7.240 0.005 . 1 . . . . 147 Phe HE# . 6855 1 540 . 1 1 65 65 PHE CA C 13 55.486 0.050 . 1 . . . . 147 Phe CA . 6855 1 541 . 1 1 65 65 PHE CB C 13 39.935 0.050 . 1 . . . . 147 Phe CB . 6855 1 542 . 1 1 65 65 PHE CD1 C 13 133.534 0.050 . 1 . . . . 147 Phe CD# . 6855 1 543 . 1 1 65 65 PHE CD2 C 13 133.534 0.050 . 1 . . . . 147 Phe CD# . 6855 1 544 . 1 1 65 65 PHE CE1 C 13 129.975 0.050 . 1 . . . . 147 Phe CE# . 6855 1 545 . 1 1 65 65 PHE CE2 C 13 129.975 0.050 . 1 . . . . 147 Phe CE# . 6855 1 546 . 1 1 65 65 PHE N N 15 116.370 0.050 . 1 . . . . 147 Phe N . 6855 1 547 . 1 1 66 66 PRO HA H 1 3.696 0.005 . 1 . . . . 148 Pro HA . 6855 1 548 . 1 1 66 66 PRO HB2 H 1 1.186 0.005 . 2 . . . . 148 Pro HB1 . 6855 1 549 . 1 1 66 66 PRO HB3 H 1 0.645 0.005 . 2 . . . . 148 Pro HB2 . 6855 1 550 . 1 1 66 66 PRO HG2 H 1 0.645 0.005 . 2 . . . . 148 Pro HG1 . 6855 1 551 . 1 1 66 66 PRO HG3 H 1 0.045 0.005 . 2 . . . . 148 Pro HG2 . 6855 1 552 . 1 1 66 66 PRO CA C 13 60.710 0.050 . 1 . . . . 148 Pro CA . 6855 1 553 . 1 1 66 66 PRO CB C 13 30.459 0.050 . 1 . . . . 148 Pro CB . 6855 1 554 . 1 1 66 66 PRO CG C 13 26.926 0.050 . 1 . . . . 148 Pro CG . 6855 1 555 . 1 1 67 67 SER H H 1 7.519 0.005 . 1 . . . . 149 Ser HN . 6855 1 556 . 1 1 67 67 SER HA H 1 2.986 0.005 . 1 . . . . 149 Ser HA . 6855 1 557 . 1 1 67 67 SER HB2 H 1 2.187 0.005 . 2 . . . . 149 Ser HB1 . 6855 1 558 . 1 1 67 67 SER HB3 H 1 1.595 0.005 . 2 . . . . 149 Ser HB2 . 6855 1 559 . 1 1 67 67 SER CA C 13 60.586 0.050 . 1 . . . . 149 Ser CA . 6855 1 560 . 1 1 67 67 SER CB C 13 61.464 0.050 . 1 . . . . 149 Ser CB . 6855 1 561 . 1 1 67 67 SER N N 15 120.295 0.050 . 1 . . . . 149 Ser N . 6855 1 562 . 1 1 68 68 ASN H H 1 8.358 0.005 . 1 . . . . 150 Asn HN . 6855 1 563 . 1 1 68 68 ASN HA H 1 4.515 0.005 . 1 . . . . 150 Asn HA . 6855 1 564 . 1 1 68 68 ASN HB2 H 1 2.640 0.005 . 2 . . . . 150 Asn HB1 . 6855 1 565 . 1 1 68 68 ASN HB3 H 1 2.560 0.005 . 2 . . . . 150 Asn HB2 . 6855 1 566 . 1 1 68 68 ASN HD21 H 1 7.336 0.005 . 1 . . . . 150 Asn HD21 . 6855 1 567 . 1 1 68 68 ASN HD22 H 1 6.597 0.005 . 1 . . . . 150 Asn HD22 . 6855 1 568 . 1 1 68 68 ASN CA C 13 54.179 0.050 . 1 . . . . 150 Asn CA . 6855 1 569 . 1 1 68 68 ASN CB C 13 36.542 0.050 . 1 . . . . 150 Asn CB . 6855 1 570 . 1 1 68 68 ASN N N 15 116.314 0.050 . 1 . . . . 150 Asn N . 6855 1 571 . 1 1 68 68 ASN ND2 N 15 112.803 0.050 . 1 . . . . 150 Asn ND2 . 6855 1 572 . 1 1 69 69 PHE H H 1 7.537 0.005 . 1 . . . . 151 Phe HN . 6855 1 573 . 1 1 69 69 PHE HA H 1 4.706 0.005 . 1 . . . . 151 Phe HA . 6855 1 574 . 1 1 69 69 PHE HB2 H 1 3.741 0.005 . 2 . . . . 151 Phe HB1 . 6855 1 575 . 1 1 69 69 PHE HB3 H 1 2.913 0.005 . 2 . . . . 151 Phe HB2 . 6855 1 576 . 1 1 69 69 PHE HD1 H 1 7.035 0.005 . 1 . . . . 151 Phe HD# . 6855 1 577 . 1 1 69 69 PHE HD2 H 1 7.035 0.005 . 1 . . . . 151 Phe HD# . 6855 1 578 . 1 1 69 69 PHE HE1 H 1 7.278 0.005 . 1 . . . . 151 Phe HE# . 6855 1 579 . 1 1 69 69 PHE HE2 H 1 7.278 0.005 . 1 . . . . 151 Phe HE# . 6855 1 580 . 1 1 69 69 PHE CA C 13 58.250 0.050 . 1 . . . . 151 Phe CA . 6855 1 581 . 1 1 69 69 PHE CB C 13 38.144 0.050 . 1 . . . . 151 Phe CB . 6855 1 582 . 1 1 69 69 PHE CD1 C 13 131.227 0.050 . 1 . . . . 151 Phe CD# . 6855 1 583 . 1 1 69 69 PHE CD2 C 13 131.227 0.050 . 1 . . . . 151 Phe CD# . 6855 1 584 . 1 1 69 69 PHE CE1 C 13 131.293 0.050 . 1 . . . . 151 Phe CE# . 6855 1 585 . 1 1 69 69 PHE CE2 C 13 131.293 0.050 . 1 . . . . 151 Phe CE# . 6855 1 586 . 1 1 69 69 PHE N N 15 119.138 0.050 . 1 . . . . 151 Phe N . 6855 1 587 . 1 1 70 70 ILE H H 1 7.118 0.005 . 1 . . . . 152 Ile HN . 6855 1 588 . 1 1 70 70 ILE HA H 1 5.046 0.005 . 1 . . . . 152 Ile HA . 6855 1 589 . 1 1 70 70 ILE HB H 1 1.817 0.005 . 1 . . . . 152 Ile HB . 6855 1 590 . 1 1 70 70 ILE HG12 H 1 1.427 0.005 . 2 . . . . 152 Ile HG11 . 6855 1 591 . 1 1 70 70 ILE HG13 H 1 1.277 0.005 . 2 . . . . 152 Ile HG12 . 6855 1 592 . 1 1 70 70 ILE HG21 H 1 0.662 0.005 . 1 . . . . 152 Ile HG2# . 6855 1 593 . 1 1 70 70 ILE HG22 H 1 0.662 0.005 . 1 . . . . 152 Ile HG2# . 6855 1 594 . 1 1 70 70 ILE HG23 H 1 0.662 0.005 . 1 . . . . 152 Ile HG2# . 6855 1 595 . 1 1 70 70 ILE HD11 H 1 0.686 0.005 . 1 . . . . 152 Ile HD1# . 6855 1 596 . 1 1 70 70 ILE HD12 H 1 0.686 0.005 . 1 . . . . 152 Ile HD1# . 6855 1 597 . 1 1 70 70 ILE HD13 H 1 0.686 0.005 . 1 . . . . 152 Ile HD1# . 6855 1 598 . 1 1 70 70 ILE CA C 13 58.143 0.050 . 1 . . . . 152 Ile CA . 6855 1 599 . 1 1 70 70 ILE CB C 13 42.404 0.050 . 1 . . . . 152 Ile CB . 6855 1 600 . 1 1 70 70 ILE CG1 C 13 27.320 0.050 . 1 . . . . 152 Ile CG1 . 6855 1 601 . 1 1 70 70 ILE CG2 C 13 21.684 0.050 . 1 . . . . 152 Ile CG2 . 6855 1 602 . 1 1 70 70 ILE CD1 C 13 14.426 0.050 . 1 . . . . 152 Ile CD1 . 6855 1 603 . 1 1 70 70 ILE N N 15 110.920 0.050 . 1 . . . . 152 Ile N . 6855 1 604 . 1 1 71 71 LYS H H 1 9.064 0.005 . 1 . . . . 153 Lys HN . 6855 1 605 . 1 1 71 71 LYS HA H 1 4.584 0.005 . 1 . . . . 153 Lys HA . 6855 1 606 . 1 1 71 71 LYS HB2 H 1 1.704 0.005 . 1 . . . . 153 Lys HB# . 6855 1 607 . 1 1 71 71 LYS HB3 H 1 1.704 0.005 . 1 . . . . 153 Lys HB# . 6855 1 608 . 1 1 71 71 LYS HG2 H 1 1.258 0.005 . 1 . . . . 153 Lys HG# . 6855 1 609 . 1 1 71 71 LYS HG3 H 1 1.258 0.005 . 1 . . . . 153 Lys HG# . 6855 1 610 . 1 1 71 71 LYS HD2 H 1 1.551 0.005 . 1 . . . . 153 Lys HD# . 6855 1 611 . 1 1 71 71 LYS HD3 H 1 1.551 0.005 . 1 . . . . 153 Lys HD# . 6855 1 612 . 1 1 71 71 LYS HE2 H 1 2.799 0.005 . 1 . . . . 153 Lys HE# . 6855 1 613 . 1 1 71 71 LYS HE3 H 1 2.799 0.005 . 1 . . . . 153 Lys HE# . 6855 1 614 . 1 1 71 71 LYS CA C 13 55.304 0.050 . 1 . . . . 153 Lys CA . 6855 1 615 . 1 1 71 71 LYS CB C 13 35.740 0.050 . 1 . . . . 153 Lys CB . 6855 1 616 . 1 1 71 71 LYS CG C 13 24.590 0.050 . 1 . . . . 153 Lys CG . 6855 1 617 . 1 1 71 71 LYS CD C 13 29.313 0.050 . 1 . . . . 153 Lys CD . 6855 1 618 . 1 1 71 71 LYS CE C 13 42.052 0.050 . 1 . . . . 153 Lys CE . 6855 1 619 . 1 1 71 71 LYS N N 15 120.617 0.050 . 1 . . . . 153 Lys N . 6855 1 620 . 1 1 72 72 GLU H H 1 8.913 0.005 . 1 . . . . 154 Glu HN . 6855 1 621 . 1 1 72 72 GLU HA H 1 4.346 0.005 . 1 . . . . 154 Glu HA . 6855 1 622 . 1 1 72 72 GLU HB2 H 1 2.104 0.005 . 2 . . . . 154 Glu HB1 . 6855 1 623 . 1 1 72 72 GLU HB3 H 1 1.932 0.005 . 2 . . . . 154 Glu HB2 . 6855 1 624 . 1 1 72 72 GLU HG2 H 1 2.361 0.005 . 2 . . . . 154 Glu HG1 . 6855 1 625 . 1 1 72 72 GLU HG3 H 1 2.323 0.005 . 2 . . . . 154 Glu HG2 . 6855 1 626 . 1 1 72 72 GLU CA C 13 57.604 0.050 . 1 . . . . 154 Glu CA . 6855 1 627 . 1 1 72 72 GLU CB C 13 30.232 0.050 . 1 . . . . 154 Glu CB . 6855 1 628 . 1 1 72 72 GLU CG C 13 36.763 0.050 . 1 . . . . 154 Glu CG . 6855 1 629 . 1 1 72 72 GLU N N 15 123.384 0.050 . 1 . . . . 154 Glu N . 6855 1 630 . 1 1 73 73 LEU H H 1 8.536 0.005 . 1 . . . . 155 Leu HN . 6855 1 631 . 1 1 73 73 LEU HA H 1 4.466 0.005 . 1 . . . . 155 Leu HA . 6855 1 632 . 1 1 73 73 LEU HB2 H 1 1.513 0.005 . 1 . . . . 155 Leu HB# . 6855 1 633 . 1 1 73 73 LEU HB3 H 1 1.513 0.005 . 1 . . . . 155 Leu HB# . 6855 1 634 . 1 1 73 73 LEU HG H 1 1.483 0.005 . 1 . . . . 155 Leu HG . 6855 1 635 . 1 1 73 73 LEU HD11 H 1 0.745 0.005 . 1 . . . . 155 Leu HD# . 6855 1 636 . 1 1 73 73 LEU HD12 H 1 0.745 0.005 . 1 . . . . 155 Leu HD# . 6855 1 637 . 1 1 73 73 LEU HD13 H 1 0.745 0.005 . 1 . . . . 155 Leu HD# . 6855 1 638 . 1 1 73 73 LEU CA C 13 54.785 0.050 . 1 . . . . 155 Leu CA . 6855 1 639 . 1 1 73 73 LEU CB C 13 42.861 0.050 . 1 . . . . 155 Leu CB . 6855 1 640 . 1 1 73 73 LEU CG C 13 27.164 0.050 . 1 . . . . 155 Leu CG . 6855 1 641 . 1 1 73 73 LEU CD1 C 13 23.397 0.050 . 1 . . . . 155 Leu CD# . 6855 1 642 . 1 1 73 73 LEU CD2 C 13 23.397 0.050 . 1 . . . . 155 Leu CD# . 6855 1 643 . 1 1 73 73 LEU N N 15 123.741 0.050 . 1 . . . . 155 Leu N . 6855 1 644 . 1 1 74 74 SER H H 1 8.450 0.005 . 1 . . . . 156 Ser HN . 6855 1 645 . 1 1 74 74 SER HA H 1 4.447 0.005 . 1 . . . . 156 Ser HA . 6855 1 646 . 1 1 74 74 SER HB2 H 1 3.852 0.005 . 1 . . . . 156 Ser HB# . 6855 1 647 . 1 1 74 74 SER HB3 H 1 3.852 0.005 . 1 . . . . 156 Ser HB# . 6855 1 648 . 1 1 74 74 SER CA C 13 58.758 0.050 . 1 . . . . 156 Ser CA . 6855 1 649 . 1 1 74 74 SER CB C 13 64.310 0.050 . 1 . . . . 156 Ser CB . 6855 1 650 . 1 1 74 74 SER N N 15 117.447 0.050 . 1 . . . . 156 Ser N . 6855 1 651 . 1 1 75 75 GLY H H 1 8.524 0.005 . 1 . . . . 157 Gly HN . 6855 1 652 . 1 1 75 75 GLY HA2 H 1 3.820 0.005 . 1 . . . . 157 Gly HA# . 6855 1 653 . 1 1 75 75 GLY HA3 H 1 3.820 0.005 . 1 . . . . 157 Gly HA# . 6855 1 654 . 1 1 75 75 GLY CA C 13 45.691 0.050 . 1 . . . . 157 Gly CA . 6855 1 655 . 1 1 75 75 GLY N N 15 111.138 0.050 . 1 . . . . 157 Gly N . 6855 1 656 . 1 1 76 76 GLU H H 1 8.190 0.005 . 1 . . . . 158 Glu HN . 6855 1 657 . 1 1 76 76 GLU HA H 1 4.257 0.005 . 1 . . . . 158 Glu HA . 6855 1 658 . 1 1 76 76 GLU HB2 H 1 2.050 0.005 . 2 . . . . 158 Glu HB1 . 6855 1 659 . 1 1 76 76 GLU HB3 H 1 1.884 0.005 . 2 . . . . 158 Glu HB2 . 6855 1 660 . 1 1 76 76 GLU HG2 H 1 2.190 0.005 . 2 . . . . 158 Glu HG1 . 6855 1 661 . 1 1 76 76 GLU HG3 H 1 2.167 0.005 . 2 . . . . 158 Glu HG2 . 6855 1 662 . 1 1 76 76 GLU CA C 13 56.924 0.050 . 1 . . . . 158 Glu CA . 6855 1 663 . 1 1 76 76 GLU CB C 13 30.560 0.050 . 1 . . . . 158 Glu CB . 6855 1 664 . 1 1 76 76 GLU CG C 13 36.580 0.050 . 1 . . . . 158 Glu CG . 6855 1 665 . 1 1 76 76 GLU N N 15 120.666 0.050 . 1 . . . . 158 Glu N . 6855 1 666 . 1 1 77 77 SER H H 1 8.301 0.005 . 1 . . . . 159 Ser HN . 6855 1 667 . 1 1 77 77 SER HA H 1 4.395 0.005 . 1 . . . . 159 Ser HA . 6855 1 668 . 1 1 77 77 SER HB2 H 1 3.818 0.005 . 1 . . . . 159 Ser HB# . 6855 1 669 . 1 1 77 77 SER HB3 H 1 3.818 0.005 . 1 . . . . 159 Ser HB# . 6855 1 670 . 1 1 77 77 SER CA C 13 58.792 0.050 . 1 . . . . 159 Ser CA . 6855 1 671 . 1 1 77 77 SER CB C 13 64.310 0.050 . 1 . . . . 159 Ser CB . 6855 1 672 . 1 1 77 77 SER N N 15 115.846 0.050 . 1 . . . . 159 Ser N . 6855 1 673 . 1 1 78 78 ASP H H 1 8.296 0.005 . 1 . . . . 160 Asp HN . 6855 1 674 . 1 1 78 78 ASP HA H 1 4.564 0.005 . 1 . . . . 160 Asp HA . 6855 1 675 . 1 1 78 78 ASP HB2 H 1 2.615 0.005 . 1 . . . . 160 Asp HB# . 6855 1 676 . 1 1 78 78 ASP HB3 H 1 2.615 0.005 . 1 . . . . 160 Asp HB# . 6855 1 677 . 1 1 78 78 ASP CA C 13 54.810 0.050 . 1 . . . . 160 Asp CA . 6855 1 678 . 1 1 78 78 ASP CB C 13 41.497 0.050 . 1 . . . . 160 Asp CB . 6855 1 679 . 1 1 78 78 ASP N N 15 122.367 0.050 . 1 . . . . 160 Asp N . 6855 1 680 . 1 1 79 79 GLU H H 1 8.320 0.005 . 1 . . . . 161 Glu HN . 6855 1 681 . 1 1 79 79 GLU HA H 1 4.173 0.005 . 1 . . . . 161 Glu HA . 6855 1 682 . 1 1 79 79 GLU HB2 H 1 2.002 0.005 . 2 . . . . 161 Glu HB1 . 6855 1 683 . 1 1 79 79 GLU HB3 H 1 1.879 0.005 . 2 . . . . 161 Glu HB2 . 6855 1 684 . 1 1 79 79 GLU HG2 H 1 2.169 0.005 . 1 . . . . 161 Glu HG# . 6855 1 685 . 1 1 79 79 GLU HG3 H 1 2.169 0.005 . 1 . . . . 161 Glu HG# . 6855 1 686 . 1 1 79 79 GLU CA C 13 57.353 0.050 . 1 . . . . 161 Glu CA . 6855 1 687 . 1 1 79 79 GLU CB C 13 30.560 0.050 . 1 . . . . 161 Glu CB . 6855 1 688 . 1 1 79 79 GLU CG C 13 36.143 0.050 . 1 . . . . 161 Glu CG . 6855 1 689 . 1 1 79 79 GLU N N 15 120.756 0.050 . 1 . . . . 161 Glu N . 6855 1 690 . 1 1 80 80 LEU H H 1 8.151 0.005 . 1 . . . . 162 Leu HN . 6855 1 691 . 1 1 80 80 LEU HA H 1 4.227 0.005 . 1 . . . . 162 Leu HA . 6855 1 692 . 1 1 80 80 LEU HB2 H 1 1.608 0.005 . 2 . . . . 162 Leu HB1 . 6855 1 693 . 1 1 80 80 LEU HB3 H 1 1.511 0.005 . 2 . . . . 162 Leu HB2 . 6855 1 694 . 1 1 80 80 LEU HD11 H 1 0.774 0.005 . 1 . . . . 162 Leu HD# . 6855 1 695 . 1 1 80 80 LEU HD12 H 1 0.774 0.005 . 1 . . . . 162 Leu HD# . 6855 1 696 . 1 1 80 80 LEU HD13 H 1 0.774 0.005 . 1 . . . . 162 Leu HD# . 6855 1 697 . 1 1 80 80 LEU CA C 13 55.856 0.050 . 1 . . . . 162 Leu CA . 6855 1 698 . 1 1 80 80 LEU CB C 13 42.435 0.050 . 1 . . . . 162 Leu CB . 6855 1 699 . 1 1 80 80 LEU CD1 C 13 23.832 0.050 . 1 . . . . 162 Leu CD# . 6855 1 700 . 1 1 80 80 LEU CD2 C 13 23.832 0.050 . 1 . . . . 162 Leu CD# . 6855 1 701 . 1 1 80 80 LEU N N 15 121.556 0.050 . 1 . . . . 162 Leu N . 6855 1 702 . 1 1 81 81 GLY H H 1 8.231 0.005 . 1 . . . . 163 Gly HN . 6855 1 703 . 1 1 81 81 GLY HA2 H 1 3.832 0.005 . 1 . . . . 163 Gly HA# . 6855 1 704 . 1 1 81 81 GLY HA3 H 1 3.832 0.005 . 1 . . . . 163 Gly HA# . 6855 1 705 . 1 1 81 81 GLY CA C 13 45.930 0.050 . 1 . . . . 163 Gly CA . 6855 1 706 . 1 1 81 81 GLY N N 15 108.934 0.050 . 1 . . . . 163 Gly N . 6855 1 707 . 1 1 82 82 ILE H H 1 7.844 0.005 . 1 . . . . 164 Ile HN . 6855 1 708 . 1 1 82 82 ILE HA H 1 4.028 0.005 . 1 . . . . 164 Ile HA . 6855 1 709 . 1 1 82 82 ILE HB H 1 1.781 0.005 . 1 . . . . 164 Ile HB . 6855 1 710 . 1 1 82 82 ILE HG12 H 1 1.348 0.005 . 2 . . . . 164 Ile HG11 . 6855 1 711 . 1 1 82 82 ILE HG13 H 1 1.072 0.005 . 2 . . . . 164 Ile HG12 . 6855 1 712 . 1 1 82 82 ILE HG21 H 1 0.778 0.005 . 1 . . . . 164 Ile HG2# . 6855 1 713 . 1 1 82 82 ILE HG22 H 1 0.778 0.005 . 1 . . . . 164 Ile HG2# . 6855 1 714 . 1 1 82 82 ILE HG23 H 1 0.778 0.005 . 1 . . . . 164 Ile HG2# . 6855 1 715 . 1 1 82 82 ILE HD11 H 1 0.739 0.005 . 1 . . . . 164 Ile HD1# . 6855 1 716 . 1 1 82 82 ILE HD12 H 1 0.739 0.005 . 1 . . . . 164 Ile HD1# . 6855 1 717 . 1 1 82 82 ILE HD13 H 1 0.739 0.005 . 1 . . . . 164 Ile HD1# . 6855 1 718 . 1 1 82 82 ILE CA C 13 61.855 0.050 . 1 . . . . 164 Ile CA . 6855 1 719 . 1 1 82 82 ILE CB C 13 38.997 0.050 . 1 . . . . 164 Ile CB . 6855 1 720 . 1 1 82 82 ILE CG1 C 13 27.314 0.050 . 1 . . . . 164 Ile CG1 . 6855 1 721 . 1 1 82 82 ILE CG2 C 13 17.597 0.050 . 1 . . . . 164 Ile CG2 . 6855 1 722 . 1 1 82 82 ILE CD1 C 13 13.075 0.050 . 1 . . . . 164 Ile CD1 . 6855 1 723 . 1 1 82 82 ILE N N 15 119.588 0.050 . 1 . . . . 164 Ile N . 6855 1 stop_ save_