data_6247 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 6247 _Entry.Title ; Solution structure of C-terminal domain of NifU-like protein from Oryza sativa ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2004-06-23 _Entry.Accession_date 2004-06-23 _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 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 H. Kumeta . . . 6247 2 K. Ogura . . . 6247 3 M. Asayama . . . 6247 4 S. Katoh . . . 6247 5 E. Katoh . . . 6247 6 F. Inagaki . . . 6247 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 6247 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 344 6247 '15N chemical shifts' 80 6247 '1H chemical shifts' 547 6247 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 2004-06-23 original author . 6247 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1TH5 'BMRB Entry Tracking System' 6247 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 6247 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 15978837 _Citation.Full_citation . _Citation.Title 'Refolding and purification of recombinant OsNifU1A domain II that was expressed by Escherichia coli.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Expr. Purif.' _Citation.Journal_name_full . _Citation.Journal_volume 43 _Citation.Journal_issue 2 _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 149 _Citation.Page_last 156 _Citation.Year 2005 _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 S. Katoh . . . 6247 1 2 K. Murata . . . 6247 1 3 Y. Kubota . . . 6247 1 4 H. Kumeta . . . 6247 1 5 K. Ogura . . . 6247 1 6 F. Inagaki . . . 6247 1 7 M. Asayama . . . 6247 1 8 E. Katoh . . . 6247 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'IRON-SULFUR CLUSTER BINDING' 6247 1 'PROGRAM FOR RICE GENOME RESEARCH' 6247 1 'Structural genomics' 6247 1 'STRUCTURAL GENOMICS' 6247 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_NifU1 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_NifU1 _Assembly.Entry_ID 6247 _Assembly.ID 1 _Assembly.Name NifU1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'not present' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 6247 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 NifU1 1 $NifU1 . . . native . . . . . 6247 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID . PDB 1TH5 . . . . . . 6247 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID NifU1 abbreviation 6247 1 NifU1 system 6247 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_NifU1 _Entity.Sf_category entity _Entity.Sf_framecode NifU1 _Entity.Entry_ID 6247 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name NifU1 _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 ; MLELNEENVEKVLNEIRPYL AGTGGGGLQFLMIKGPIVKV RLTGPAAVVRTVRIAVSKKL REKIPSIQIVQLLS ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 74 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-01-28 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1TH5 . "Solution Structure Of C-Terminal Domain Of Nifu-Like Protein From Oryza Sativa" . . . . . 100.00 74 100.00 100.00 3.18e-42 . . . . 6247 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID NifU1 abbreviation 6247 1 NifU1 common 6247 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 1 153 MET . 6247 1 2 154 LEU . 6247 1 3 155 GLU . 6247 1 4 156 LEU . 6247 1 5 157 ASN . 6247 1 6 158 GLU . 6247 1 7 159 GLU . 6247 1 8 160 ASN . 6247 1 9 161 VAL . 6247 1 10 162 GLU . 6247 1 11 163 LYS . 6247 1 12 164 VAL . 6247 1 13 165 LEU . 6247 1 14 166 ASN . 6247 1 15 167 GLU . 6247 1 16 168 ILE . 6247 1 17 169 ARG . 6247 1 18 170 PRO . 6247 1 19 171 TYR . 6247 1 20 172 LEU . 6247 1 21 173 ALA . 6247 1 22 174 GLY . 6247 1 23 175 THR . 6247 1 24 176 GLY . 6247 1 25 177 GLY . 6247 1 26 178 GLY . 6247 1 27 179 GLY . 6247 1 28 180 LEU . 6247 1 29 181 GLN . 6247 1 30 182 PHE . 6247 1 31 183 LEU . 6247 1 32 184 MET . 6247 1 33 185 ILE . 6247 1 34 186 LYS . 6247 1 35 187 GLY . 6247 1 36 188 PRO . 6247 1 37 189 ILE . 6247 1 38 190 VAL . 6247 1 39 191 LYS . 6247 1 40 192 VAL . 6247 1 41 193 ARG . 6247 1 42 194 LEU . 6247 1 43 195 THR . 6247 1 44 196 GLY . 6247 1 45 197 PRO . 6247 1 46 198 ALA . 6247 1 47 199 ALA . 6247 1 48 200 VAL . 6247 1 49 201 VAL . 6247 1 50 202 ARG . 6247 1 51 203 THR . 6247 1 52 204 VAL . 6247 1 53 205 ARG . 6247 1 54 206 ILE . 6247 1 55 207 ALA . 6247 1 56 208 VAL . 6247 1 57 209 SER . 6247 1 58 210 LYS . 6247 1 59 211 LYS . 6247 1 60 212 LEU . 6247 1 61 213 ARG . 6247 1 62 214 GLU . 6247 1 63 215 LYS . 6247 1 64 216 ILE . 6247 1 65 217 PRO . 6247 1 66 218 SER . 6247 1 67 219 ILE . 6247 1 68 220 GLN . 6247 1 69 221 ILE . 6247 1 70 222 VAL . 6247 1 71 223 GLN . 6247 1 72 224 LEU . 6247 1 73 225 LEU . 6247 1 74 226 SER . 6247 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 . MET 1 1 6247 1 . LEU 2 2 6247 1 . GLU 3 3 6247 1 . LEU 4 4 6247 1 . ASN 5 5 6247 1 . GLU 6 6 6247 1 . GLU 7 7 6247 1 . ASN 8 8 6247 1 . VAL 9 9 6247 1 . GLU 10 10 6247 1 . LYS 11 11 6247 1 . VAL 12 12 6247 1 . LEU 13 13 6247 1 . ASN 14 14 6247 1 . GLU 15 15 6247 1 . ILE 16 16 6247 1 . ARG 17 17 6247 1 . PRO 18 18 6247 1 . TYR 19 19 6247 1 . LEU 20 20 6247 1 . ALA 21 21 6247 1 . GLY 22 22 6247 1 . THR 23 23 6247 1 . GLY 24 24 6247 1 . GLY 25 25 6247 1 . GLY 26 26 6247 1 . GLY 27 27 6247 1 . LEU 28 28 6247 1 . GLN 29 29 6247 1 . PHE 30 30 6247 1 . LEU 31 31 6247 1 . MET 32 32 6247 1 . ILE 33 33 6247 1 . LYS 34 34 6247 1 . GLY 35 35 6247 1 . PRO 36 36 6247 1 . ILE 37 37 6247 1 . VAL 38 38 6247 1 . LYS 39 39 6247 1 . VAL 40 40 6247 1 . ARG 41 41 6247 1 . LEU 42 42 6247 1 . THR 43 43 6247 1 . GLY 44 44 6247 1 . PRO 45 45 6247 1 . ALA 46 46 6247 1 . ALA 47 47 6247 1 . VAL 48 48 6247 1 . VAL 49 49 6247 1 . ARG 50 50 6247 1 . THR 51 51 6247 1 . VAL 52 52 6247 1 . ARG 53 53 6247 1 . ILE 54 54 6247 1 . ALA 55 55 6247 1 . VAL 56 56 6247 1 . SER 57 57 6247 1 . LYS 58 58 6247 1 . LYS 59 59 6247 1 . LEU 60 60 6247 1 . ARG 61 61 6247 1 . GLU 62 62 6247 1 . LYS 63 63 6247 1 . ILE 64 64 6247 1 . PRO 65 65 6247 1 . SER 66 66 6247 1 . ILE 67 67 6247 1 . GLN 68 68 6247 1 . ILE 69 69 6247 1 . VAL 70 70 6247 1 . GLN 71 71 6247 1 . LEU 72 72 6247 1 . LEU 73 73 6247 1 . SER 74 74 6247 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 6247 _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 $NifU1 . 4530 . . 'Oryza sativa' rice . . Eukaryota Viridiplantae Oryza sativa . . . . . . . . . . . . . . . . . . . . . 6247 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 6247 _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 $NifU1 . 'recombinant technology' 'Escherichia coli' 'E. coli' . . Escherichia coli BL21(DE3) . . . . . . . . . . . . . . . PDEST32A . . . . . . 6247 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 6247 _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 NifU1 [U-15N] . . 1 $NifU1 . . 0.8 . . mM . . . . 6247 1 2 NaPi . . . . . . . 20 . . mM . . . . 6247 1 3 NaCl . . . . . . . 100 . . mM . . . . 6247 1 4 beta-ME . . . . . . . 2.5 . . mM . . . . 6247 1 5 H2O . . . . . . . 90 . . % . . . . 6247 1 6 D2O . . . . . . . 10 . . % . . . . 6247 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 6247 _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 NifU1 '[U-13C; U-15N]' . . 1 $NifU1 . . 0.45 . . mM . . . . 6247 2 2 NaPi . . . . . . . 20 . . mM . . . . 6247 2 3 NaCl . . . . . . . 100 . . mM . . . . 6247 2 4 beta-ME . . . . . . . 2.5 . . mM . . . . 6247 2 5 H2O . . . . . . . 90 . . % . . . . 6247 2 6 D2O . . . . . . . 10 . . % . . . . 6247 2 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 6247 _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' 100 . mM 6247 1 pH 6.0 . pH 6247 1 pressure 1 . atm 6247 1 temperature 298 . K 6247 1 stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Software.Sf_category software _Software.Sf_framecode VNMR _Software.Entry_ID 6247 _Software.ID 1 _Software.Name VNMR _Software.Version 6.1c _Software.Details Welch loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 6247 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 6247 _Software.ID 2 _Software.Name NMRPipe _Software.Version 23 _Software.Details Delaglio loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 6247 2 stop_ save_ save_Sparky _Software.Sf_category software _Software.Sf_framecode Sparky _Software.Entry_ID 6247 _Software.ID 3 _Software.Name SPARKY _Software.Version 3.11 _Software.Details Goddard loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 6247 3 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 6247 _Software.ID 4 _Software.Name CYANA _Software.Version 1.06 _Software.Details Guntert loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 6247 4 'structure solution' 6247 4 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 6247 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 6247 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Varian INOVA . 600 . . . 6247 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 6247 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6247 1 2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6247 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 6247 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '3D 15N-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 6247 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '3D 13C-separated NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 6247 _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 . . . . . . ppm . . . . . . . . . . . . . 6247 1 H 1 . . . . . . ppm . . . . . . . . . . . . . 6247 1 N 15 . . . . . . ppm . . . . . . . . . . . . . 6247 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 6247 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 6247 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 MET N N 15 122.836 0.000 . . . . . . . . . . 6247 1 2 . 1 1 1 1 MET CA C 13 55.576 0.071 . . . . . . . . . . 6247 1 3 . 1 1 1 1 MET HA H 1 4.017 0.015 . . . . . . . . . . 6247 1 4 . 1 1 1 1 MET CB C 13 33.307 0.159 . . . . . . . . . . 6247 1 5 . 1 1 1 1 MET HB2 H 1 2.065 0.014 . . . . . . . . . . 6247 1 6 . 1 1 1 1 MET HB3 H 1 2.102 0.016 . . . . . . . . . . 6247 1 7 . 1 1 1 1 MET CG C 13 30.994 0.124 . . . . . . . . . . 6247 1 8 . 1 1 1 1 MET HG2 H 1 2.567 0.009 . . . . . . . . . . 6247 1 9 . 1 1 1 1 MET C C 13 173.498 0.001 . . . . . . . . . . 6247 1 10 . 1 1 2 2 LEU N N 15 122.838 0.076 . . . . . . . . . . 6247 1 11 . 1 1 2 2 LEU H H 1 8.281 0.012 . . . . . . . . . . 6247 1 12 . 1 1 2 2 LEU CA C 13 53.927 0.114 . . . . . . . . . . 6247 1 13 . 1 1 2 2 LEU HA H 1 4.546 0.007 . . . . . . . . . . 6247 1 14 . 1 1 2 2 LEU CB C 13 43.156 0.059 . . . . . . . . . . 6247 1 15 . 1 1 2 2 LEU HB2 H 1 1.418 0.008 . . . . . . . . . . 6247 1 16 . 1 1 2 2 LEU HB3 H 1 1.851 0.008 . . . . . . . . . . 6247 1 17 . 1 1 2 2 LEU CG C 13 26.490 0.117 . . . . . . . . . . 6247 1 18 . 1 1 2 2 LEU HG H 1 1.678 0.013 . . . . . . . . . . 6247 1 19 . 1 1 2 2 LEU HD11 H 1 0.797 0.016 . . . . . . . . . . 6247 1 20 . 1 1 2 2 LEU HD12 H 1 0.797 0.016 . . . . . . . . . . 6247 1 21 . 1 1 2 2 LEU HD13 H 1 0.797 0.016 . . . . . . . . . . 6247 1 22 . 1 1 2 2 LEU HD21 H 1 0.841 0.027 . . . . . . . . . . 6247 1 23 . 1 1 2 2 LEU HD22 H 1 0.841 0.027 . . . . . . . . . . 6247 1 24 . 1 1 2 2 LEU HD23 H 1 0.841 0.027 . . . . . . . . . . 6247 1 25 . 1 1 2 2 LEU CD1 C 13 25.313 0.138 . . . . . . . . . . 6247 1 26 . 1 1 2 2 LEU CD2 C 13 22.450 0.157 . . . . . . . . . . 6247 1 27 . 1 1 2 2 LEU C C 13 175.756 0.007 . . . . . . . . . . 6247 1 28 . 1 1 3 3 GLU N N 15 120.196 0.032 . . . . . . . . . . 6247 1 29 . 1 1 3 3 GLU H H 1 8.259 0.005 . . . . . . . . . . 6247 1 30 . 1 1 3 3 GLU CA C 13 55.698 0.049 . . . . . . . . . . 6247 1 31 . 1 1 3 3 GLU HA H 1 4.133 0.003 . . . . . . . . . . 6247 1 32 . 1 1 3 3 GLU CB C 13 30.458 0.175 . . . . . . . . . . 6247 1 33 . 1 1 3 3 GLU HB2 H 1 1.798 0.015 . . . . . . . . . . 6247 1 34 . 1 1 3 3 GLU HB3 H 1 1.902 0.010 . . . . . . . . . . 6247 1 35 . 1 1 3 3 GLU CG C 13 36.340 0.036 . . . . . . . . . . 6247 1 36 . 1 1 3 3 GLU HG2 H 1 2.302 0.005 . . . . . . . . . . 6247 1 37 . 1 1 3 3 GLU HG3 H 1 2.213 0.015 . . . . . . . . . . 6247 1 38 . 1 1 3 3 GLU C C 13 176.067 0.016 . . . . . . . . . . 6247 1 39 . 1 1 4 4 LEU N N 15 122.244 0.040 . . . . . . . . . . 6247 1 40 . 1 1 4 4 LEU H H 1 8.681 0.003 . . . . . . . . . . 6247 1 41 . 1 1 4 4 LEU CA C 13 55.360 0.132 . . . . . . . . . . 6247 1 42 . 1 1 4 4 LEU HA H 1 4.150 0.007 . . . . . . . . . . 6247 1 43 . 1 1 4 4 LEU CB C 13 39.869 0.080 . . . . . . . . . . 6247 1 44 . 1 1 4 4 LEU HB2 H 1 1.164 0.006 . . . . . . . . . . 6247 1 45 . 1 1 4 4 LEU HB3 H 1 1.965 0.014 . . . . . . . . . . 6247 1 46 . 1 1 4 4 LEU CG C 13 26.918 0.045 . . . . . . . . . . 6247 1 47 . 1 1 4 4 LEU HG H 1 1.535 0.003 . . . . . . . . . . 6247 1 48 . 1 1 4 4 LEU HD11 H 1 0.799 0.008 . . . . . . . . . . 6247 1 49 . 1 1 4 4 LEU HD12 H 1 0.799 0.008 . . . . . . . . . . 6247 1 50 . 1 1 4 4 LEU HD13 H 1 0.799 0.008 . . . . . . . . . . 6247 1 51 . 1 1 4 4 LEU HD21 H 1 0.696 0.007 . . . . . . . . . . 6247 1 52 . 1 1 4 4 LEU HD22 H 1 0.696 0.007 . . . . . . . . . . 6247 1 53 . 1 1 4 4 LEU HD23 H 1 0.696 0.007 . . . . . . . . . . 6247 1 54 . 1 1 4 4 LEU CD1 C 13 25.417 0.151 . . . . . . . . . . 6247 1 55 . 1 1 4 4 LEU CD2 C 13 22.676 0.188 . . . . . . . . . . 6247 1 56 . 1 1 4 4 LEU C C 13 173.340 0.026 . . . . . . . . . . 6247 1 57 . 1 1 5 5 ASN N N 15 122.991 0.073 . . . . . . . . . . 6247 1 58 . 1 1 5 5 ASN H H 1 7.425 0.007 . . . . . . . . . . 6247 1 59 . 1 1 5 5 ASN CA C 13 51.594 0.084 . . . . . . . . . . 6247 1 60 . 1 1 5 5 ASN HA H 1 4.432 0.005 . . . . . . . . . . 6247 1 61 . 1 1 5 5 ASN CB C 13 38.999 0.244 . . . . . . . . . . 6247 1 62 . 1 1 5 5 ASN HB2 H 1 3.072 0.011 . . . . . . . . . . 6247 1 63 . 1 1 5 5 ASN CG C 13 173.953 0.008 . . . . . . . . . . 6247 1 64 . 1 1 5 5 ASN ND2 N 15 111.525 0.028 . . . . . . . . . . 6247 1 65 . 1 1 5 5 ASN HD21 H 1 7.468 0.003 . . . . . . . . . . 6247 1 66 . 1 1 5 5 ASN HD22 H 1 6.407 0.005 . . . . . . . . . . 6247 1 67 . 1 1 5 5 ASN C C 13 173.844 0.011 . . . . . . . . . . 6247 1 68 . 1 1 6 6 GLU N N 15 120.781 0.070 . . . . . . . . . . 6247 1 69 . 1 1 6 6 GLU H H 1 9.106 0.004 . . . . . . . . . . 6247 1 70 . 1 1 6 6 GLU CA C 13 60.513 0.043 . . . . . . . . . . 6247 1 71 . 1 1 6 6 GLU HA H 1 3.184 0.004 . . . . . . . . . . 6247 1 72 . 1 1 6 6 GLU CB C 13 28.953 0.056 . . . . . . . . . . 6247 1 73 . 1 1 6 6 GLU HB2 H 1 1.746 0.012 . . . . . . . . . . 6247 1 74 . 1 1 6 6 GLU HB3 H 1 1.872 0.009 . . . . . . . . . . 6247 1 75 . 1 1 6 6 GLU CG C 13 35.666 0.077 . . . . . . . . . . 6247 1 76 . 1 1 6 6 GLU HG2 H 1 2.032 0.018 . . . . . . . . . . 6247 1 77 . 1 1 6 6 GLU HG3 H 1 1.584 0.008 . . . . . . . . . . 6247 1 78 . 1 1 6 6 GLU C C 13 176.620 0.006 . . . . . . . . . . 6247 1 79 . 1 1 7 7 GLU N N 15 118.929 0.049 . . . . . . . . . . 6247 1 80 . 1 1 7 7 GLU H H 1 8.456 0.003 . . . . . . . . . . 6247 1 81 . 1 1 7 7 GLU CA C 13 59.410 0.059 . . . . . . . . . . 6247 1 82 . 1 1 7 7 GLU HA H 1 3.873 0.004 . . . . . . . . . . 6247 1 83 . 1 1 7 7 GLU CB C 13 28.745 0.070 . . . . . . . . . . 6247 1 84 . 1 1 7 7 GLU HB2 H 1 1.865 0.004 . . . . . . . . . . 6247 1 85 . 1 1 7 7 GLU HB3 H 1 1.970 0.009 . . . . . . . . . . 6247 1 86 . 1 1 7 7 GLU CG C 13 36.270 0.062 . . . . . . . . . . 6247 1 87 . 1 1 7 7 GLU HG2 H 1 2.211 0.015 . . . . . . . . . . 6247 1 88 . 1 1 7 7 GLU HG3 H 1 2.183 0.006 . . . . . . . . . . 6247 1 89 . 1 1 7 7 GLU C C 13 179.272 0.008 . . . . . . . . . . 6247 1 90 . 1 1 8 8 ASN N N 15 118.563 0.079 . . . . . . . . . . 6247 1 91 . 1 1 8 8 ASN H H 1 8.841 0.004 . . . . . . . . . . 6247 1 92 . 1 1 8 8 ASN CA C 13 54.883 0.008 . . . . . . . . . . 6247 1 93 . 1 1 8 8 ASN HA H 1 4.636 0.006 . . . . . . . . . . 6247 1 94 . 1 1 8 8 ASN CB C 13 37.166 0.098 . . . . . . . . . . 6247 1 95 . 1 1 8 8 ASN HB2 H 1 2.486 0.006 . . . . . . . . . . 6247 1 96 . 1 1 8 8 ASN HB3 H 1 2.952 0.006 . . . . . . . . . . 6247 1 97 . 1 1 8 8 ASN CG C 13 174.904 0.011 . . . . . . . . . . 6247 1 98 . 1 1 8 8 ASN ND2 N 15 113.130 0.029 . . . . . . . . . . 6247 1 99 . 1 1 8 8 ASN HD21 H 1 8.835 0.005 . . . . . . . . . . 6247 1 100 . 1 1 8 8 ASN HD22 H 1 6.987 0.009 . . . . . . . . . . 6247 1 101 . 1 1 8 8 ASN C C 13 177.687 0.023 . . . . . . . . . . 6247 1 102 . 1 1 9 9 VAL N N 15 120.246 0.060 . . . . . . . . . . 6247 1 103 . 1 1 9 9 VAL H H 1 8.063 0.006 . . . . . . . . . . 6247 1 104 . 1 1 9 9 VAL CA C 13 67.244 0.046 . . . . . . . . . . 6247 1 105 . 1 1 9 9 VAL HA H 1 3.390 0.003 . . . . . . . . . . 6247 1 106 . 1 1 9 9 VAL CB C 13 30.796 0.198 . . . . . . . . . . 6247 1 107 . 1 1 9 9 VAL HB H 1 1.877 0.003 . . . . . . . . . . 6247 1 108 . 1 1 9 9 VAL HG11 H 1 0.852 0.004 . . . . . . . . . . 6247 1 109 . 1 1 9 9 VAL HG12 H 1 0.852 0.004 . . . . . . . . . . 6247 1 110 . 1 1 9 9 VAL HG13 H 1 0.852 0.004 . . . . . . . . . . 6247 1 111 . 1 1 9 9 VAL HG21 H 1 0.956 0.008 . . . . . . . . . . 6247 1 112 . 1 1 9 9 VAL HG22 H 1 0.956 0.008 . . . . . . . . . . 6247 1 113 . 1 1 9 9 VAL HG23 H 1 0.956 0.008 . . . . . . . . . . 6247 1 114 . 1 1 9 9 VAL CG1 C 13 22.065 0.081 . . . . . . . . . . 6247 1 115 . 1 1 9 9 VAL CG2 C 13 23.866 0.160 . . . . . . . . . . 6247 1 116 . 1 1 9 9 VAL C C 13 177.622 0.002 . . . . . . . . . . 6247 1 117 . 1 1 10 10 GLU N N 15 118.780 0.044 . . . . . . . . . . 6247 1 118 . 1 1 10 10 GLU H H 1 8.209 0.005 . . . . . . . . . . 6247 1 119 . 1 1 10 10 GLU CA C 13 59.298 0.020 . . . . . . . . . . 6247 1 120 . 1 1 10 10 GLU HA H 1 4.123 0.003 . . . . . . . . . . 6247 1 121 . 1 1 10 10 GLU CB C 13 28.649 0.283 . . . . . . . . . . 6247 1 122 . 1 1 10 10 GLU HB2 H 1 1.946 0.008 . . . . . . . . . . 6247 1 123 . 1 1 10 10 GLU HB3 H 1 2.028 0.017 . . . . . . . . . . 6247 1 124 . 1 1 10 10 GLU CG C 13 34.514 0.355 . . . . . . . . . . 6247 1 125 . 1 1 10 10 GLU HG2 H 1 2.179 0.018 . . . . . . . . . . 6247 1 126 . 1 1 10 10 GLU C C 13 178.396 0.018 . . . . . . . . . . 6247 1 127 . 1 1 11 11 LYS N N 15 118.705 0.073 . . . . . . . . . . 6247 1 128 . 1 1 11 11 LYS H H 1 7.888 0.005 . . . . . . . . . . 6247 1 129 . 1 1 11 11 LYS CA C 13 59.911 0.053 . . . . . . . . . . 6247 1 130 . 1 1 11 11 LYS HA H 1 4.072 0.006 . . . . . . . . . . 6247 1 131 . 1 1 11 11 LYS CB C 13 32.458 0.088 . . . . . . . . . . 6247 1 132 . 1 1 11 11 LYS HB2 H 1 2.010 0.005 . . . . . . . . . . 6247 1 133 . 1 1 11 11 LYS HB3 H 1 2.094 0.003 . . . . . . . . . . 6247 1 134 . 1 1 11 11 LYS CG C 13 25.123 0.076 . . . . . . . . . . 6247 1 135 . 1 1 11 11 LYS HG2 H 1 1.465 0.005 . . . . . . . . . . 6247 1 136 . 1 1 11 11 LYS CD C 13 29.296 0.155 . . . . . . . . . . 6247 1 137 . 1 1 11 11 LYS HD2 H 1 1.722 0.012 . . . . . . . . . . 6247 1 138 . 1 1 11 11 LYS CE C 13 41.990 0.062 . . . . . . . . . . 6247 1 139 . 1 1 11 11 LYS HE2 H 1 2.995 0.007 . . . . . . . . . . 6247 1 140 . 1 1 11 11 LYS C C 13 179.647 0.004 . . . . . . . . . . 6247 1 141 . 1 1 12 12 VAL N N 15 119.841 0.052 . . . . . . . . . . 6247 1 142 . 1 1 12 12 VAL H H 1 7.774 0.004 . . . . . . . . . . 6247 1 143 . 1 1 12 12 VAL CA C 13 66.277 0.078 . . . . . . . . . . 6247 1 144 . 1 1 12 12 VAL HA H 1 3.732 0.004 . . . . . . . . . . 6247 1 145 . 1 1 12 12 VAL CB C 13 31.085 0.178 . . . . . . . . . . 6247 1 146 . 1 1 12 12 VAL HB H 1 2.181 0.023 . . . . . . . . . . 6247 1 147 . 1 1 12 12 VAL HG11 H 1 1.039 0.004 . . . . . . . . . . 6247 1 148 . 1 1 12 12 VAL HG12 H 1 1.039 0.004 . . . . . . . . . . 6247 1 149 . 1 1 12 12 VAL HG13 H 1 1.039 0.004 . . . . . . . . . . 6247 1 150 . 1 1 12 12 VAL HG21 H 1 0.872 0.009 . . . . . . . . . . 6247 1 151 . 1 1 12 12 VAL HG22 H 1 0.872 0.009 . . . . . . . . . . 6247 1 152 . 1 1 12 12 VAL HG23 H 1 0.872 0.009 . . . . . . . . . . 6247 1 153 . 1 1 12 12 VAL CG1 C 13 23.011 0.574 . . . . . . . . . . 6247 1 154 . 1 1 12 12 VAL CG2 C 13 22.413 0.159 . . . . . . . . . . 6247 1 155 . 1 1 12 12 VAL C C 13 179.015 0.008 . . . . . . . . . . 6247 1 156 . 1 1 13 13 LEU N N 15 119.081 0.061 . . . . . . . . . . 6247 1 157 . 1 1 13 13 LEU H H 1 8.931 0.009 . . . . . . . . . . 6247 1 158 . 1 1 13 13 LEU CA C 13 58.548 0.265 . . . . . . . . . . 6247 1 159 . 1 1 13 13 LEU HA H 1 3.937 0.004 . . . . . . . . . . 6247 1 160 . 1 1 13 13 LEU CB C 13 39.473 0.077 . . . . . . . . . . 6247 1 161 . 1 1 13 13 LEU HB2 H 1 1.175 0.008 . . . . . . . . . . 6247 1 162 . 1 1 13 13 LEU HB3 H 1 2.185 0.003 . . . . . . . . . . 6247 1 163 . 1 1 13 13 LEU CG C 13 25.789 0.065 . . . . . . . . . . 6247 1 164 . 1 1 13 13 LEU HG H 1 2.176 0.005 . . . . . . . . . . 6247 1 165 . 1 1 13 13 LEU HD11 H 1 0.838 0.016 . . . . . . . . . . 6247 1 166 . 1 1 13 13 LEU HD12 H 1 0.838 0.016 . . . . . . . . . . 6247 1 167 . 1 1 13 13 LEU HD13 H 1 0.838 0.016 . . . . . . . . . . 6247 1 168 . 1 1 13 13 LEU HD21 H 1 0.788 0.020 . . . . . . . . . . 6247 1 169 . 1 1 13 13 LEU HD22 H 1 0.788 0.020 . . . . . . . . . . 6247 1 170 . 1 1 13 13 LEU HD23 H 1 0.788 0.020 . . . . . . . . . . 6247 1 171 . 1 1 13 13 LEU CD1 C 13 26.213 0.082 . . . . . . . . . . 6247 1 172 . 1 1 13 13 LEU CD2 C 13 22.339 0.133 . . . . . . . . . . 6247 1 173 . 1 1 13 13 LEU C C 13 179.816 0.005 . . . . . . . . . . 6247 1 174 . 1 1 14 14 ASN N N 15 116.403 0.057 . . . . . . . . . . 6247 1 175 . 1 1 14 14 ASN H H 1 8.517 0.004 . . . . . . . . . . 6247 1 176 . 1 1 14 14 ASN CA C 13 55.869 0.010 . . . . . . . . . . 6247 1 177 . 1 1 14 14 ASN HA H 1 4.583 0.005 . . . . . . . . . . 6247 1 178 . 1 1 14 14 ASN CB C 13 38.071 0.071 . . . . . . . . . . 6247 1 179 . 1 1 14 14 ASN HB2 H 1 2.884 0.003 . . . . . . . . . . 6247 1 180 . 1 1 14 14 ASN HB3 H 1 3.047 0.007 . . . . . . . . . . 6247 1 181 . 1 1 14 14 ASN CG C 13 176.360 0.005 . . . . . . . . . . 6247 1 182 . 1 1 14 14 ASN ND2 N 15 113.873 0.028 . . . . . . . . . . 6247 1 183 . 1 1 14 14 ASN HD21 H 1 7.691 0.003 . . . . . . . . . . 6247 1 184 . 1 1 14 14 ASN HD22 H 1 7.190 0.003 . . . . . . . . . . 6247 1 185 . 1 1 14 14 ASN C C 13 177.127 0.009 . . . . . . . . . . 6247 1 186 . 1 1 15 15 GLU N N 15 117.885 0.037 . . . . . . . . . . 6247 1 187 . 1 1 15 15 GLU H H 1 7.706 0.007 . . . . . . . . . . 6247 1 188 . 1 1 15 15 GLU CA C 13 58.102 0.043 . . . . . . . . . . 6247 1 189 . 1 1 15 15 GLU HA H 1 4.259 0.004 . . . . . . . . . . 6247 1 190 . 1 1 15 15 GLU CB C 13 29.686 0.197 . . . . . . . . . . 6247 1 191 . 1 1 15 15 GLU HB2 H 1 2.195 0.009 . . . . . . . . . . 6247 1 192 . 1 1 15 15 GLU HB3 H 1 2.346 0.011 . . . . . . . . . . 6247 1 193 . 1 1 15 15 GLU CG C 13 36.444 0.030 . . . . . . . . . . 6247 1 194 . 1 1 15 15 GLU HG2 H 1 2.284 0.034 . . . . . . . . . . 6247 1 195 . 1 1 15 15 GLU HG3 H 1 2.606 0.013 . . . . . . . . . . 6247 1 196 . 1 1 15 15 GLU C C 13 177.714 0.007 . . . . . . . . . . 6247 1 197 . 1 1 16 16 ILE N N 15 118.440 0.035 . . . . . . . . . . 6247 1 198 . 1 1 16 16 ILE H H 1 7.649 0.004 . . . . . . . . . . 6247 1 199 . 1 1 16 16 ILE CA C 13 62.212 0.066 . . . . . . . . . . 6247 1 200 . 1 1 16 16 ILE HA H 1 4.109 0.005 . . . . . . . . . . 6247 1 201 . 1 1 16 16 ILE CB C 13 38.803 0.275 . . . . . . . . . . 6247 1 202 . 1 1 16 16 ILE HB H 1 1.828 0.013 . . . . . . . . . . 6247 1 203 . 1 1 16 16 ILE HG21 H 1 0.931 0.017 . . . . . . . . . . 6247 1 204 . 1 1 16 16 ILE HG22 H 1 0.931 0.017 . . . . . . . . . . 6247 1 205 . 1 1 16 16 ILE HG23 H 1 0.931 0.017 . . . . . . . . . . 6247 1 206 . 1 1 16 16 ILE CG2 C 13 18.288 0.037 . . . . . . . . . . 6247 1 207 . 1 1 16 16 ILE CG1 C 13 28.143 0.324 . . . . . . . . . . 6247 1 208 . 1 1 16 16 ILE HG12 H 1 1.851 0.003 . . . . . . . . . . 6247 1 209 . 1 1 16 16 ILE HG13 H 1 1.006 0.006 . . . . . . . . . . 6247 1 210 . 1 1 16 16 ILE HD11 H 1 0.810 0.017 . . . . . . . . . . 6247 1 211 . 1 1 16 16 ILE HD12 H 1 0.810 0.017 . . . . . . . . . . 6247 1 212 . 1 1 16 16 ILE HD13 H 1 0.810 0.017 . . . . . . . . . . 6247 1 213 . 1 1 16 16 ILE CD1 C 13 14.561 0.057 . . . . . . . . . . 6247 1 214 . 1 1 16 16 ILE C C 13 176.358 0.007 . . . . . . . . . . 6247 1 215 . 1 1 17 17 ARG N N 15 119.824 0.048 . . . . . . . . . . 6247 1 216 . 1 1 17 17 ARG H H 1 8.093 0.007 . . . . . . . . . . 6247 1 217 . 1 1 17 17 ARG CA C 13 62.489 0.069 . . . . . . . . . . 6247 1 218 . 1 1 17 17 ARG HA H 1 3.948 0.004 . . . . . . . . . . 6247 1 219 . 1 1 17 17 ARG CB C 13 28.254 0.076 . . . . . . . . . . 6247 1 220 . 1 1 17 17 ARG HB2 H 1 1.927 0.007 . . . . . . . . . . 6247 1 221 . 1 1 17 17 ARG HB3 H 1 2.022 0.005 . . . . . . . . . . 6247 1 222 . 1 1 17 17 ARG CG C 13 31.278 0.142 . . . . . . . . . . 6247 1 223 . 1 1 17 17 ARG HG2 H 1 1.658 0.002 . . . . . . . . . . 6247 1 224 . 1 1 17 17 ARG HG3 H 1 2.026 0.004 . . . . . . . . . . 6247 1 225 . 1 1 17 17 ARG CD C 13 43.047 0.072 . . . . . . . . . . 6247 1 226 . 1 1 17 17 ARG HD2 H 1 3.355 0.007 . . . . . . . . . . 6247 1 227 . 1 1 17 17 ARG NE N 15 118.913 0.048 . . . . . . . . . . 6247 1 228 . 1 1 17 17 ARG HE H 1 7.154 0.008 . . . . . . . . . . 6247 1 229 . 1 1 17 17 ARG CZ C 13 172.499 0.000 . . . . . . . . . . 6247 1 230 . 1 1 17 17 ARG C C 13 175.260 0.000 . . . . . . . . . . 6247 1 231 . 1 1 18 18 PRO N N 15 136.277 0.014 . . . . . . . . . . 6247 1 232 . 1 1 18 18 PRO CD C 13 50.961 0.064 . . . . . . . . . . 6247 1 233 . 1 1 18 18 PRO CA C 13 65.997 0.087 . . . . . . . . . . 6247 1 234 . 1 1 18 18 PRO HA H 1 4.371 0.003 . . . . . . . . . . 6247 1 235 . 1 1 18 18 PRO CB C 13 30.954 0.106 . . . . . . . . . . 6247 1 236 . 1 1 18 18 PRO HB2 H 1 1.586 0.004 . . . . . . . . . . 6247 1 237 . 1 1 18 18 PRO HB3 H 1 2.344 0.004 . . . . . . . . . . 6247 1 238 . 1 1 18 18 PRO CG C 13 28.179 0.027 . . . . . . . . . . 6247 1 239 . 1 1 18 18 PRO HG2 H 1 1.945 0.007 . . . . . . . . . . 6247 1 240 . 1 1 18 18 PRO HG3 H 1 2.027 0.003 . . . . . . . . . . 6247 1 241 . 1 1 18 18 PRO HD2 H 1 3.379 0.007 . . . . . . . . . . 6247 1 242 . 1 1 18 18 PRO HD3 H 1 3.743 0.006 . . . . . . . . . . 6247 1 243 . 1 1 18 18 PRO C C 13 178.393 0.009 . . . . . . . . . . 6247 1 244 . 1 1 19 19 TYR N N 15 116.197 0.051 . . . . . . . . . . 6247 1 245 . 1 1 19 19 TYR H H 1 7.792 0.005 . . . . . . . . . . 6247 1 246 . 1 1 19 19 TYR CA C 13 59.481 0.036 . . . . . . . . . . 6247 1 247 . 1 1 19 19 TYR HA H 1 4.376 0.002 . . . . . . . . . . 6247 1 248 . 1 1 19 19 TYR CB C 13 37.448 0.038 . . . . . . . . . . 6247 1 249 . 1 1 19 19 TYR HB2 H 1 3.212 0.009 . . . . . . . . . . 6247 1 250 . 1 1 19 19 TYR HB3 H 1 3.233 0.012 . . . . . . . . . . 6247 1 251 . 1 1 19 19 TYR HD2 H 1 7.143 0.004 . . . . . . . . . . 6247 1 252 . 1 1 19 19 TYR HE2 H 1 6.812 0.003 . . . . . . . . . . 6247 1 253 . 1 1 19 19 TYR CD1 C 13 86.512 0.066 . . . . . . . . . . 6247 1 254 . 1 1 19 19 TYR CE1 C 13 72.036 0.077 . . . . . . . . . . 6247 1 255 . 1 1 19 19 TYR CE2 C 13 72.036 0.077 . . . . . . . . . . 6247 1 256 . 1 1 19 19 TYR CD2 C 13 86.512 0.066 . . . . . . . . . . 6247 1 257 . 1 1 19 19 TYR C C 13 177.756 0.007 . . . . . . . . . . 6247 1 258 . 1 1 20 20 LEU N N 15 118.358 0.043 . . . . . . . . . . 6247 1 259 . 1 1 20 20 LEU H H 1 7.819 0.004 . . . . . . . . . . 6247 1 260 . 1 1 20 20 LEU CA C 13 56.182 0.074 . . . . . . . . . . 6247 1 261 . 1 1 20 20 LEU HA H 1 4.000 0.016 . . . . . . . . . . 6247 1 262 . 1 1 20 20 LEU CB C 13 41.081 0.106 . . . . . . . . . . 6247 1 263 . 1 1 20 20 LEU HB2 H 1 1.305 0.004 . . . . . . . . . . 6247 1 264 . 1 1 20 20 LEU HB3 H 1 1.800 0.003 . . . . . . . . . . 6247 1 265 . 1 1 20 20 LEU CG C 13 27.047 0.080 . . . . . . . . . . 6247 1 266 . 1 1 20 20 LEU HG H 1 1.719 0.016 . . . . . . . . . . 6247 1 267 . 1 1 20 20 LEU HD11 H 1 0.678 0.003 . . . . . . . . . . 6247 1 268 . 1 1 20 20 LEU HD12 H 1 0.678 0.003 . . . . . . . . . . 6247 1 269 . 1 1 20 20 LEU HD13 H 1 0.678 0.003 . . . . . . . . . . 6247 1 270 . 1 1 20 20 LEU HD21 H 1 0.749 0.005 . . . . . . . . . . 6247 1 271 . 1 1 20 20 LEU HD22 H 1 0.749 0.005 . . . . . . . . . . 6247 1 272 . 1 1 20 20 LEU HD23 H 1 0.749 0.005 . . . . . . . . . . 6247 1 273 . 1 1 20 20 LEU CD1 C 13 23.245 0.088 . . . . . . . . . . 6247 1 274 . 1 1 20 20 LEU CD2 C 13 25.688 0.250 . . . . . . . . . . 6247 1 275 . 1 1 20 20 LEU C C 13 178.592 0.026 . . . . . . . . . . 6247 1 276 . 1 1 21 21 ALA N N 15 121.428 0.052 . . . . . . . . . . 6247 1 277 . 1 1 21 21 ALA H H 1 7.663 0.006 . . . . . . . . . . 6247 1 278 . 1 1 21 21 ALA CA C 13 54.735 0.180 . . . . . . . . . . 6247 1 279 . 1 1 21 21 ALA HA H 1 4.082 0.006 . . . . . . . . . . 6247 1 280 . 1 1 21 21 ALA HB1 H 1 1.480 0.008 . . . . . . . . . . 6247 1 281 . 1 1 21 21 ALA HB2 H 1 1.480 0.008 . . . . . . . . . . 6247 1 282 . 1 1 21 21 ALA HB3 H 1 1.480 0.008 . . . . . . . . . . 6247 1 283 . 1 1 21 21 ALA CB C 13 18.133 0.068 . . . . . . . . . . 6247 1 284 . 1 1 21 21 ALA C C 13 179.615 0.012 . . . . . . . . . . 6247 1 285 . 1 1 22 22 GLY N N 15 104.768 0.080 . . . . . . . . . . 6247 1 286 . 1 1 22 22 GLY H H 1 7.943 0.006 . . . . . . . . . . 6247 1 287 . 1 1 22 22 GLY CA C 13 45.542 0.103 . . . . . . . . . . 6247 1 288 . 1 1 22 22 GLY HA2 H 1 4.122 0.003 . . . . . . . . . . 6247 1 289 . 1 1 22 22 GLY HA3 H 1 3.984 0.003 . . . . . . . . . . 6247 1 290 . 1 1 22 22 GLY C C 13 174.723 0.000 . . . . . . . . . . 6247 1 291 . 1 1 23 23 THR N N 15 110.599 0.062 . . . . . . . . . . 6247 1 292 . 1 1 23 23 THR H H 1 7.499 0.005 . . . . . . . . . . 6247 1 293 . 1 1 23 23 THR CA C 13 60.884 0.065 . . . . . . . . . . 6247 1 294 . 1 1 23 23 THR HA H 1 4.467 0.004 . . . . . . . . . . 6247 1 295 . 1 1 23 23 THR CB C 13 69.121 0.028 . . . . . . . . . . 6247 1 296 . 1 1 23 23 THR HB H 1 4.293 0.006 . . . . . . . . . . 6247 1 297 . 1 1 23 23 THR HG21 H 1 1.074 0.005 . . . . . . . . . . 6247 1 298 . 1 1 23 23 THR HG22 H 1 1.074 0.005 . . . . . . . . . . 6247 1 299 . 1 1 23 23 THR HG23 H 1 1.074 0.005 . . . . . . . . . . 6247 1 300 . 1 1 23 23 THR CG2 C 13 21.521 0.119 . . . . . . . . . . 6247 1 301 . 1 1 23 23 THR C C 13 174.762 0.056 . . . . . . . . . . 6247 1 302 . 1 1 24 24 GLY N N 15 108.753 0.036 . . . . . . . . . . 6247 1 303 . 1 1 24 24 GLY H H 1 7.881 0.006 . . . . . . . . . . 6247 1 304 . 1 1 24 24 GLY CA C 13 45.050 0.045 . . . . . . . . . . 6247 1 305 . 1 1 24 24 GLY HA2 H 1 4.331 0.005 . . . . . . . . . . 6247 1 306 . 1 1 24 24 GLY HA3 H 1 3.721 0.004 . . . . . . . . . . 6247 1 307 . 1 1 24 24 GLY C C 13 174.421 0.000 . . . . . . . . . . 6247 1 308 . 1 1 25 25 GLY N N 15 108.379 0.062 . . . . . . . . . . 6247 1 309 . 1 1 25 25 GLY H H 1 8.070 0.005 . . . . . . . . . . 6247 1 310 . 1 1 25 25 GLY CA C 13 44.296 0.198 . . . . . . . . . . 6247 1 311 . 1 1 25 25 GLY HA2 H 1 4.262 0.005 . . . . . . . . . . 6247 1 312 . 1 1 25 25 GLY HA3 H 1 3.720 0.008 . . . . . . . . . . 6247 1 313 . 1 1 25 25 GLY C C 13 172.359 0.000 . . . . . . . . . . 6247 1 314 . 1 1 26 26 GLY N N 15 106.069 0.030 . . . . . . . . . . 6247 1 315 . 1 1 26 26 GLY H H 1 8.071 0.003 . . . . . . . . . . 6247 1 316 . 1 1 26 26 GLY CA C 13 45.010 0.119 . . . . . . . . . . 6247 1 317 . 1 1 26 26 GLY HA2 H 1 4.345 0.007 . . . . . . . . . . 6247 1 318 . 1 1 26 26 GLY HA3 H 1 4.122 0.004 . . . . . . . . . . 6247 1 319 . 1 1 26 26 GLY C C 13 172.122 0.008 . . . . . . . . . . 6247 1 320 . 1 1 27 27 GLY N N 15 107.978 0.022 . . . . . . . . . . 6247 1 321 . 1 1 27 27 GLY H H 1 8.155 0.005 . . . . . . . . . . 6247 1 322 . 1 1 27 27 GLY CA C 13 44.381 0.056 . . . . . . . . . . 6247 1 323 . 1 1 27 27 GLY HA2 H 1 4.393 0.004 . . . . . . . . . . 6247 1 324 . 1 1 27 27 GLY HA3 H 1 3.578 0.003 . . . . . . . . . . 6247 1 325 . 1 1 27 27 GLY C C 13 171.362 0.000 . . . . . . . . . . 6247 1 326 . 1 1 28 28 LEU N N 15 120.127 0.039 . . . . . . . . . . 6247 1 327 . 1 1 28 28 LEU H H 1 8.645 0.003 . . . . . . . . . . 6247 1 328 . 1 1 28 28 LEU CA C 13 53.174 0.034 . . . . . . . . . . 6247 1 329 . 1 1 28 28 LEU HA H 1 5.376 0.006 . . . . . . . . . . 6247 1 330 . 1 1 28 28 LEU CB C 13 46.293 0.021 . . . . . . . . . . 6247 1 331 . 1 1 28 28 LEU HB2 H 1 1.459 0.008 . . . . . . . . . . 6247 1 332 . 1 1 28 28 LEU CG C 13 26.961 0.031 . . . . . . . . . . 6247 1 333 . 1 1 28 28 LEU HG H 1 1.523 0.029 . . . . . . . . . . 6247 1 334 . 1 1 28 28 LEU HD11 H 1 0.895 0.010 . . . . . . . . . . 6247 1 335 . 1 1 28 28 LEU HD12 H 1 0.895 0.010 . . . . . . . . . . 6247 1 336 . 1 1 28 28 LEU HD13 H 1 0.895 0.010 . . . . . . . . . . 6247 1 337 . 1 1 28 28 LEU HD21 H 1 0.866 0.016 . . . . . . . . . . 6247 1 338 . 1 1 28 28 LEU HD22 H 1 0.866 0.016 . . . . . . . . . . 6247 1 339 . 1 1 28 28 LEU HD23 H 1 0.866 0.016 . . . . . . . . . . 6247 1 340 . 1 1 28 28 LEU CD1 C 13 26.496 0.061 . . . . . . . . . . 6247 1 341 . 1 1 28 28 LEU CD2 C 13 25.938 0.783 . . . . . . . . . . 6247 1 342 . 1 1 28 28 LEU C C 13 175.405 0.008 . . . . . . . . . . 6247 1 343 . 1 1 29 29 GLN N N 15 123.336 0.041 . . . . . . . . . . 6247 1 344 . 1 1 29 29 GLN H H 1 9.096 0.005 . . . . . . . . . . 6247 1 345 . 1 1 29 29 GLN CA C 13 53.752 0.009 . . . . . . . . . . 6247 1 346 . 1 1 29 29 GLN HA H 1 4.774 0.001 . . . . . . . . . . 6247 1 347 . 1 1 29 29 GLN CB C 13 32.334 0.136 . . . . . . . . . . 6247 1 348 . 1 1 29 29 GLN HB2 H 1 1.881 0.007 . . . . . . . . . . 6247 1 349 . 1 1 29 29 GLN HB3 H 1 1.963 0.022 . . . . . . . . . . 6247 1 350 . 1 1 29 29 GLN CG C 13 32.735 0.129 . . . . . . . . . . 6247 1 351 . 1 1 29 29 GLN HG2 H 1 2.305 0.004 . . . . . . . . . . 6247 1 352 . 1 1 29 29 GLN CD C 13 179.681 0.001 . . . . . . . . . . 6247 1 353 . 1 1 29 29 GLN NE2 N 15 111.508 0.034 . . . . . . . . . . 6247 1 354 . 1 1 29 29 GLN HE21 H 1 7.531 0.004 . . . . . . . . . . 6247 1 355 . 1 1 29 29 GLN HE22 H 1 6.857 0.002 . . . . . . . . . . 6247 1 356 . 1 1 29 29 GLN C C 13 174.502 0.024 . . . . . . . . . . 6247 1 357 . 1 1 30 30 PHE N N 15 128.346 0.069 . . . . . . . . . . 6247 1 358 . 1 1 30 30 PHE H H 1 9.898 0.004 . . . . . . . . . . 6247 1 359 . 1 1 30 30 PHE CA C 13 59.806 0.033 . . . . . . . . . . 6247 1 360 . 1 1 30 30 PHE HA H 1 4.049 0.006 . . . . . . . . . . 6247 1 361 . 1 1 30 30 PHE CB C 13 39.387 0.079 . . . . . . . . . . 6247 1 362 . 1 1 30 30 PHE HB2 H 1 3.027 0.008 . . . . . . . . . . 6247 1 363 . 1 1 30 30 PHE HD2 H 1 7.041 0.006 . . . . . . . . . . 6247 1 364 . 1 1 30 30 PHE HE2 H 1 7.293 0.006 . . . . . . . . . . 6247 1 365 . 1 1 30 30 PHE CD1 C 13 85.254 0.032 . . . . . . . . . . 6247 1 366 . 1 1 30 30 PHE CE1 C 13 82.320 0.035 . . . . . . . . . . 6247 1 367 . 1 1 30 30 PHE CZ C 13 84.413 0.132 . . . . . . . . . . 6247 1 368 . 1 1 30 30 PHE HZ H 1 7.178 0.008 . . . . . . . . . . 6247 1 369 . 1 1 30 30 PHE CE2 C 13 82.320 0.035 . . . . . . . . . . 6247 1 370 . 1 1 30 30 PHE CD2 C 13 85.254 0.032 . . . . . . . . . . 6247 1 371 . 1 1 30 30 PHE C C 13 173.614 0.016 . . . . . . . . . . 6247 1 372 . 1 1 31 31 LEU N N 15 125.153 0.065 . . . . . . . . . . 6247 1 373 . 1 1 31 31 LEU H H 1 7.526 0.007 . . . . . . . . . . 6247 1 374 . 1 1 31 31 LEU CA C 13 55.461 0.072 . . . . . . . . . . 6247 1 375 . 1 1 31 31 LEU HA H 1 4.492 0.006 . . . . . . . . . . 6247 1 376 . 1 1 31 31 LEU CB C 13 43.077 0.057 . . . . . . . . . . 6247 1 377 . 1 1 31 31 LEU HB2 H 1 1.174 0.005 . . . . . . . . . . 6247 1 378 . 1 1 31 31 LEU HB3 H 1 1.272 0.028 . . . . . . . . . . 6247 1 379 . 1 1 31 31 LEU CG C 13 26.324 0.098 . . . . . . . . . . 6247 1 380 . 1 1 31 31 LEU HG H 1 1.399 0.006 . . . . . . . . . . 6247 1 381 . 1 1 31 31 LEU HD11 H 1 0.700 0.005 . . . . . . . . . . 6247 1 382 . 1 1 31 31 LEU HD12 H 1 0.700 0.005 . . . . . . . . . . 6247 1 383 . 1 1 31 31 LEU HD13 H 1 0.700 0.005 . . . . . . . . . . 6247 1 384 . 1 1 31 31 LEU HD21 H 1 0.694 0.006 . . . . . . . . . . 6247 1 385 . 1 1 31 31 LEU HD22 H 1 0.694 0.006 . . . . . . . . . . 6247 1 386 . 1 1 31 31 LEU HD23 H 1 0.694 0.006 . . . . . . . . . . 6247 1 387 . 1 1 31 31 LEU CD1 C 13 26.197 0.156 . . . . . . . . . . 6247 1 388 . 1 1 31 31 LEU CD2 C 13 22.383 0.084 . . . . . . . . . . 6247 1 389 . 1 1 31 31 LEU C C 13 175.118 0.008 . . . . . . . . . . 6247 1 390 . 1 1 32 32 MET N N 15 112.091 0.092 . . . . . . . . . . 6247 1 391 . 1 1 32 32 MET H H 1 6.973 0.008 . . . . . . . . . . 6247 1 392 . 1 1 32 32 MET CA C 13 56.161 0.074 . . . . . . . . . . 6247 1 393 . 1 1 32 32 MET HA H 1 4.342 0.005 . . . . . . . . . . 6247 1 394 . 1 1 32 32 MET CB C 13 35.357 0.144 . . . . . . . . . . 6247 1 395 . 1 1 32 32 MET HB2 H 1 1.902 0.004 . . . . . . . . . . 6247 1 396 . 1 1 32 32 MET HB3 H 1 2.017 0.006 . . . . . . . . . . 6247 1 397 . 1 1 32 32 MET CG C 13 30.294 0.084 . . . . . . . . . . 6247 1 398 . 1 1 32 32 MET HG2 H 1 2.155 0.011 . . . . . . . . . . 6247 1 399 . 1 1 32 32 MET C C 13 172.966 0.018 . . . . . . . . . . 6247 1 400 . 1 1 33 33 ILE N N 15 122.575 0.055 . . . . . . . . . . 6247 1 401 . 1 1 33 33 ILE H H 1 8.744 0.007 . . . . . . . . . . 6247 1 402 . 1 1 33 33 ILE CA C 13 60.776 0.003 . . . . . . . . . . 6247 1 403 . 1 1 33 33 ILE HA H 1 4.765 0.001 . . . . . . . . . . 6247 1 404 . 1 1 33 33 ILE CB C 13 41.367 0.326 . . . . . . . . . . 6247 1 405 . 1 1 33 33 ILE HB H 1 1.717 0.007 . . . . . . . . . . 6247 1 406 . 1 1 33 33 ILE HG21 H 1 0.998 0.001 . . . . . . . . . . 6247 1 407 . 1 1 33 33 ILE HG22 H 1 0.998 0.001 . . . . . . . . . . 6247 1 408 . 1 1 33 33 ILE HG23 H 1 0.998 0.001 . . . . . . . . . . 6247 1 409 . 1 1 33 33 ILE CG2 C 13 18.151 0.272 . . . . . . . . . . 6247 1 410 . 1 1 33 33 ILE CG1 C 13 28.800 0.027 . . . . . . . . . . 6247 1 411 . 1 1 33 33 ILE HG12 H 1 2.050 0.004 . . . . . . . . . . 6247 1 412 . 1 1 33 33 ILE HG13 H 1 1.071 0.003 . . . . . . . . . . 6247 1 413 . 1 1 33 33 ILE HD11 H 1 0.789 0.014 . . . . . . . . . . 6247 1 414 . 1 1 33 33 ILE HD12 H 1 0.789 0.014 . . . . . . . . . . 6247 1 415 . 1 1 33 33 ILE HD13 H 1 0.789 0.014 . . . . . . . . . . 6247 1 416 . 1 1 33 33 ILE CD1 C 13 13.794 0.093 . . . . . . . . . . 6247 1 417 . 1 1 33 33 ILE C C 13 175.099 0.019 . . . . . . . . . . 6247 1 418 . 1 1 34 34 LYS N N 15 128.897 0.090 . . . . . . . . . . 6247 1 419 . 1 1 34 34 LYS H H 1 9.094 0.005 . . . . . . . . . . 6247 1 420 . 1 1 34 34 LYS CA C 13 54.587 0.086 . . . . . . . . . . 6247 1 421 . 1 1 34 34 LYS HA H 1 4.585 0.004 . . . . . . . . . . 6247 1 422 . 1 1 34 34 LYS CB C 13 33.926 0.040 . . . . . . . . . . 6247 1 423 . 1 1 34 34 LYS HB2 H 1 1.491 0.016 . . . . . . . . . . 6247 1 424 . 1 1 34 34 LYS HB3 H 1 1.786 0.005 . . . . . . . . . . 6247 1 425 . 1 1 34 34 LYS CG C 13 24.446 0.111 . . . . . . . . . . 6247 1 426 . 1 1 34 34 LYS HG2 H 1 1.293 0.003 . . . . . . . . . . 6247 1 427 . 1 1 34 34 LYS HG3 H 1 1.389 0.014 . . . . . . . . . . 6247 1 428 . 1 1 34 34 LYS CD C 13 29.068 0.003 . . . . . . . . . . 6247 1 429 . 1 1 34 34 LYS HD2 H 1 1.676 0.031 . . . . . . . . . . 6247 1 430 . 1 1 34 34 LYS CE C 13 42.023 0.073 . . . . . . . . . . 6247 1 431 . 1 1 34 34 LYS HE2 H 1 2.991 0.004 . . . . . . . . . . 6247 1 432 . 1 1 34 34 LYS C C 13 175.774 0.011 . . . . . . . . . . 6247 1 433 . 1 1 35 35 GLY N N 15 120.916 0.045 . . . . . . . . . . 6247 1 434 . 1 1 35 35 GLY H H 1 9.240 0.005 . . . . . . . . . . 6247 1 435 . 1 1 35 35 GLY CA C 13 44.820 0.174 . . . . . . . . . . 6247 1 436 . 1 1 35 35 GLY HA2 H 1 4.220 0.004 . . . . . . . . . . 6247 1 437 . 1 1 35 35 GLY HA3 H 1 3.571 0.010 . . . . . . . . . . 6247 1 438 . 1 1 36 36 PRO N N 15 134.790 0.000 . . . . . . . . . . 6247 1 439 . 1 1 36 36 PRO CD C 13 49.295 0.036 . . . . . . . . . . 6247 1 440 . 1 1 36 36 PRO CA C 13 62.856 0.011 . . . . . . . . . . 6247 1 441 . 1 1 36 36 PRO HA H 1 4.716 0.005 . . . . . . . . . . 6247 1 442 . 1 1 36 36 PRO CB C 13 31.393 0.012 . . . . . . . . . . 6247 1 443 . 1 1 36 36 PRO HB2 H 1 2.199 0.011 . . . . . . . . . . 6247 1 444 . 1 1 36 36 PRO HB3 H 1 2.238 0.014 . . . . . . . . . . 6247 1 445 . 1 1 36 36 PRO CG C 13 25.771 0.174 . . . . . . . . . . 6247 1 446 . 1 1 36 36 PRO HG2 H 1 1.783 0.006 . . . . . . . . . . 6247 1 447 . 1 1 36 36 PRO HG3 H 1 2.096 0.002 . . . . . . . . . . 6247 1 448 . 1 1 36 36 PRO HD2 H 1 3.743 0.004 . . . . . . . . . . 6247 1 449 . 1 1 36 36 PRO HD3 H 1 3.913 0.004 . . . . . . . . . . 6247 1 450 . 1 1 36 36 PRO C C 13 174.637 0.000 . . . . . . . . . . 6247 1 451 . 1 1 37 37 ILE N N 15 122.036 0.076 . . . . . . . . . . 6247 1 452 . 1 1 37 37 ILE H H 1 7.795 0.004 . . . . . . . . . . 6247 1 453 . 1 1 37 37 ILE CA C 13 60.553 0.014 . . . . . . . . . . 6247 1 454 . 1 1 37 37 ILE HA H 1 4.891 0.002 . . . . . . . . . . 6247 1 455 . 1 1 37 37 ILE CB C 13 39.180 0.046 . . . . . . . . . . 6247 1 456 . 1 1 37 37 ILE HB H 1 2.111 0.003 . . . . . . . . . . 6247 1 457 . 1 1 37 37 ILE HG21 H 1 0.695 0.003 . . . . . . . . . . 6247 1 458 . 1 1 37 37 ILE HG22 H 1 0.695 0.003 . . . . . . . . . . 6247 1 459 . 1 1 37 37 ILE HG23 H 1 0.695 0.003 . . . . . . . . . . 6247 1 460 . 1 1 37 37 ILE CG2 C 13 16.738 0.196 . . . . . . . . . . 6247 1 461 . 1 1 37 37 ILE CG1 C 13 27.742 0.197 . . . . . . . . . . 6247 1 462 . 1 1 37 37 ILE HG12 H 1 1.613 0.006 . . . . . . . . . . 6247 1 463 . 1 1 37 37 ILE HG13 H 1 0.988 0.005 . . . . . . . . . . 6247 1 464 . 1 1 37 37 ILE HD11 H 1 0.886 0.003 . . . . . . . . . . 6247 1 465 . 1 1 37 37 ILE HD12 H 1 0.886 0.003 . . . . . . . . . . 6247 1 466 . 1 1 37 37 ILE HD13 H 1 0.886 0.003 . . . . . . . . . . 6247 1 467 . 1 1 37 37 ILE CD1 C 13 13.489 0.097 . . . . . . . . . . 6247 1 468 . 1 1 37 37 ILE C C 13 174.854 0.021 . . . . . . . . . . 6247 1 469 . 1 1 38 38 VAL N N 15 123.957 0.053 . . . . . . . . . . 6247 1 470 . 1 1 38 38 VAL H H 1 8.428 0.005 . . . . . . . . . . 6247 1 471 . 1 1 38 38 VAL CA C 13 60.253 0.028 . . . . . . . . . . 6247 1 472 . 1 1 38 38 VAL HA H 1 4.789 0.002 . . . . . . . . . . 6247 1 473 . 1 1 38 38 VAL CB C 13 34.963 0.453 . . . . . . . . . . 6247 1 474 . 1 1 38 38 VAL HB H 1 1.891 0.011 . . . . . . . . . . 6247 1 475 . 1 1 38 38 VAL HG11 H 1 1.045 0.008 . . . . . . . . . . 6247 1 476 . 1 1 38 38 VAL HG12 H 1 1.045 0.008 . . . . . . . . . . 6247 1 477 . 1 1 38 38 VAL HG13 H 1 1.045 0.008 . . . . . . . . . . 6247 1 478 . 1 1 38 38 VAL HG21 H 1 1.077 0.006 . . . . . . . . . . 6247 1 479 . 1 1 38 38 VAL HG22 H 1 1.077 0.006 . . . . . . . . . . 6247 1 480 . 1 1 38 38 VAL HG23 H 1 1.077 0.006 . . . . . . . . . . 6247 1 481 . 1 1 38 38 VAL CG1 C 13 21.838 0.153 . . . . . . . . . . 6247 1 482 . 1 1 38 38 VAL CG2 C 13 23.693 0.106 . . . . . . . . . . 6247 1 483 . 1 1 38 38 VAL C C 13 173.153 0.014 . . . . . . . . . . 6247 1 484 . 1 1 39 39 LYS N N 15 125.376 0.035 . . . . . . . . . . 6247 1 485 . 1 1 39 39 LYS H H 1 8.904 0.004 . . . . . . . . . . 6247 1 486 . 1 1 39 39 LYS CA C 13 54.594 0.133 . . . . . . . . . . 6247 1 487 . 1 1 39 39 LYS HA H 1 5.425 0.008 . . . . . . . . . . 6247 1 488 . 1 1 39 39 LYS CB C 13 34.595 0.065 . . . . . . . . . . 6247 1 489 . 1 1 39 39 LYS HB2 H 1 1.556 0.005 . . . . . . . . . . 6247 1 490 . 1 1 39 39 LYS HB3 H 1 1.605 0.027 . . . . . . . . . . 6247 1 491 . 1 1 39 39 LYS CG C 13 25.413 0.200 . . . . . . . . . . 6247 1 492 . 1 1 39 39 LYS HG2 H 1 1.341 0.020 . . . . . . . . . . 6247 1 493 . 1 1 39 39 LYS HG3 H 1 1.212 0.012 . . . . . . . . . . 6247 1 494 . 1 1 39 39 LYS CD C 13 29.724 0.050 . . . . . . . . . . 6247 1 495 . 1 1 39 39 LYS HD2 H 1 1.530 0.007 . . . . . . . . . . 6247 1 496 . 1 1 39 39 LYS HD3 H 1 1.555 0.018 . . . . . . . . . . 6247 1 497 . 1 1 39 39 LYS CE C 13 41.831 0.100 . . . . . . . . . . 6247 1 498 . 1 1 39 39 LYS HE2 H 1 2.781 0.004 . . . . . . . . . . 6247 1 499 . 1 1 39 39 LYS C C 13 174.910 0.011 . . . . . . . . . . 6247 1 500 . 1 1 40 40 VAL N N 15 121.684 0.038 . . . . . . . . . . 6247 1 501 . 1 1 40 40 VAL H H 1 8.724 0.006 . . . . . . . . . . 6247 1 502 . 1 1 40 40 VAL CA C 13 59.451 0.046 . . . . . . . . . . 6247 1 503 . 1 1 40 40 VAL HA H 1 4.578 0.004 . . . . . . . . . . 6247 1 504 . 1 1 40 40 VAL CB C 13 36.282 0.029 . . . . . . . . . . 6247 1 505 . 1 1 40 40 VAL HB H 1 1.865 0.007 . . . . . . . . . . 6247 1 506 . 1 1 40 40 VAL HG11 H 1 0.769 0.015 . . . . . . . . . . 6247 1 507 . 1 1 40 40 VAL HG12 H 1 0.769 0.015 . . . . . . . . . . 6247 1 508 . 1 1 40 40 VAL HG13 H 1 0.769 0.015 . . . . . . . . . . 6247 1 509 . 1 1 40 40 VAL HG21 H 1 0.797 0.006 . . . . . . . . . . 6247 1 510 . 1 1 40 40 VAL HG22 H 1 0.797 0.006 . . . . . . . . . . 6247 1 511 . 1 1 40 40 VAL HG23 H 1 0.797 0.006 . . . . . . . . . . 6247 1 512 . 1 1 40 40 VAL CG1 C 13 20.993 0.096 . . . . . . . . . . 6247 1 513 . 1 1 40 40 VAL CG2 C 13 22.028 0.027 . . . . . . . . . . 6247 1 514 . 1 1 40 40 VAL C C 13 172.439 0.007 . . . . . . . . . . 6247 1 515 . 1 1 41 41 ARG N N 15 125.218 0.052 . . . . . . . . . . 6247 1 516 . 1 1 41 41 ARG H H 1 9.456 0.004 . . . . . . . . . . 6247 1 517 . 1 1 41 41 ARG CA C 13 54.326 0.056 . . . . . . . . . . 6247 1 518 . 1 1 41 41 ARG HA H 1 4.990 0.007 . . . . . . . . . . 6247 1 519 . 1 1 41 41 ARG CB C 13 32.492 0.092 . . . . . . . . . . 6247 1 520 . 1 1 41 41 ARG HB2 H 1 1.530 0.020 . . . . . . . . . . 6247 1 521 . 1 1 41 41 ARG HB3 H 1 1.752 0.005 . . . . . . . . . . 6247 1 522 . 1 1 41 41 ARG CG C 13 27.475 0.222 . . . . . . . . . . 6247 1 523 . 1 1 41 41 ARG HG2 H 1 1.368 0.005 . . . . . . . . . . 6247 1 524 . 1 1 41 41 ARG HG3 H 1 1.476 0.016 . . . . . . . . . . 6247 1 525 . 1 1 41 41 ARG CD C 13 43.135 0.049 . . . . . . . . . . 6247 1 526 . 1 1 41 41 ARG HD2 H 1 3.131 0.004 . . . . . . . . . . 6247 1 527 . 1 1 41 41 ARG HD3 H 1 3.041 0.012 . . . . . . . . . . 6247 1 528 . 1 1 41 41 ARG NE N 15 118.145 0.039 . . . . . . . . . . 6247 1 529 . 1 1 41 41 ARG HE H 1 7.344 0.027 . . . . . . . . . . 6247 1 530 . 1 1 41 41 ARG CZ C 13 172.551 0.000 . . . . . . . . . . 6247 1 531 . 1 1 41 41 ARG C C 13 174.526 0.007 . . . . . . . . . . 6247 1 532 . 1 1 42 42 LEU N N 15 129.983 0.075 . . . . . . . . . . 6247 1 533 . 1 1 42 42 LEU H H 1 8.860 0.011 . . . . . . . . . . 6247 1 534 . 1 1 42 42 LEU CA C 13 53.485 0.149 . . . . . . . . . . 6247 1 535 . 1 1 42 42 LEU HA H 1 5.391 0.007 . . . . . . . . . . 6247 1 536 . 1 1 42 42 LEU CB C 13 44.469 0.053 . . . . . . . . . . 6247 1 537 . 1 1 42 42 LEU HB2 H 1 1.324 0.003 . . . . . . . . . . 6247 1 538 . 1 1 42 42 LEU HB3 H 1 1.663 0.004 . . . . . . . . . . 6247 1 539 . 1 1 42 42 LEU CG C 13 27.583 0.189 . . . . . . . . . . 6247 1 540 . 1 1 42 42 LEU HG H 1 1.516 0.020 . . . . . . . . . . 6247 1 541 . 1 1 42 42 LEU HD11 H 1 0.859 0.014 . . . . . . . . . . 6247 1 542 . 1 1 42 42 LEU HD12 H 1 0.859 0.014 . . . . . . . . . . 6247 1 543 . 1 1 42 42 LEU HD13 H 1 0.859 0.014 . . . . . . . . . . 6247 1 544 . 1 1 42 42 LEU HD21 H 1 0.935 0.012 . . . . . . . . . . 6247 1 545 . 1 1 42 42 LEU HD22 H 1 0.935 0.012 . . . . . . . . . . 6247 1 546 . 1 1 42 42 LEU HD23 H 1 0.935 0.012 . . . . . . . . . . 6247 1 547 . 1 1 42 42 LEU CD1 C 13 27.159 0.169 . . . . . . . . . . 6247 1 548 . 1 1 42 42 LEU CD2 C 13 24.437 0.060 . . . . . . . . . . 6247 1 549 . 1 1 42 42 LEU C C 13 174.735 0.039 . . . . . . . . . . 6247 1 550 . 1 1 43 43 THR N N 15 115.178 0.035 . . . . . . . . . . 6247 1 551 . 1 1 43 43 THR H H 1 8.807 0.006 . . . . . . . . . . 6247 1 552 . 1 1 43 43 THR CA C 13 59.418 0.010 . . . . . . . . . . 6247 1 553 . 1 1 43 43 THR HA H 1 4.766 0.001 . . . . . . . . . . 6247 1 554 . 1 1 43 43 THR CB C 13 71.754 0.019 . . . . . . . . . . 6247 1 555 . 1 1 43 43 THR HB H 1 4.271 0.003 . . . . . . . . . . 6247 1 556 . 1 1 43 43 THR HG21 H 1 1.048 0.005 . . . . . . . . . . 6247 1 557 . 1 1 43 43 THR HG22 H 1 1.048 0.005 . . . . . . . . . . 6247 1 558 . 1 1 43 43 THR HG23 H 1 1.048 0.005 . . . . . . . . . . 6247 1 559 . 1 1 43 43 THR CG2 C 13 21.390 0.088 . . . . . . . . . . 6247 1 560 . 1 1 43 43 THR C C 13 174.194 0.014 . . . . . . . . . . 6247 1 561 . 1 1 44 44 GLY N N 15 106.470 0.051 . . . . . . . . . . 6247 1 562 . 1 1 44 44 GLY H H 1 8.432 0.004 . . . . . . . . . . 6247 1 563 . 1 1 44 44 GLY CA C 13 44.514 0.124 . . . . . . . . . . 6247 1 564 . 1 1 44 44 GLY HA2 H 1 4.394 0.003 . . . . . . . . . . 6247 1 565 . 1 1 44 44 GLY HA3 H 1 3.896 0.004 . . . . . . . . . . 6247 1 566 . 1 1 45 45 PRO CD C 13 49.627 0.302 . . . . . . . . . . 6247 1 567 . 1 1 45 45 PRO CA C 13 64.783 0.301 . . . . . . . . . . 6247 1 568 . 1 1 45 45 PRO HA H 1 4.291 0.008 . . . . . . . . . . 6247 1 569 . 1 1 45 45 PRO CB C 13 31.655 0.344 . . . . . . . . . . 6247 1 570 . 1 1 45 45 PRO HB2 H 1 2.412 0.016 . . . . . . . . . . 6247 1 571 . 1 1 45 45 PRO HB3 H 1 1.859 0.008 . . . . . . . . . . 6247 1 572 . 1 1 45 45 PRO CG C 13 27.505 0.178 . . . . . . . . . . 6247 1 573 . 1 1 45 45 PRO HG2 H 1 1.987 0.013 . . . . . . . . . . 6247 1 574 . 1 1 45 45 PRO HG3 H 1 2.149 0.006 . . . . . . . . . . 6247 1 575 . 1 1 45 45 PRO HD2 H 1 3.657 0.020 . . . . . . . . . . 6247 1 576 . 1 1 45 45 PRO HD3 H 1 3.438 0.004 . . . . . . . . . . 6247 1 577 . 1 1 46 46 ALA N N 15 108.837 0.080 . . . . . . . . . . 6247 1 578 . 1 1 46 46 ALA H H 1 7.130 0.006 . . . . . . . . . . 6247 1 579 . 1 1 46 46 ALA CA C 13 54.487 0.083 . . . . . . . . . . 6247 1 580 . 1 1 46 46 ALA HA H 1 4.098 0.002 . . . . . . . . . . 6247 1 581 . 1 1 46 46 ALA HB1 H 1 1.398 0.002 . . . . . . . . . . 6247 1 582 . 1 1 46 46 ALA HB2 H 1 1.398 0.002 . . . . . . . . . . 6247 1 583 . 1 1 46 46 ALA HB3 H 1 1.398 0.002 . . . . . . . . . . 6247 1 584 . 1 1 46 46 ALA CB C 13 19.352 0.056 . . . . . . . . . . 6247 1 585 . 1 1 47 47 ALA N N 15 113.999 0.000 . . . . . . . . . . 6247 1 586 . 1 1 47 47 ALA CA C 13 53.955 0.131 . . . . . . . . . . 6247 1 587 . 1 1 47 47 ALA HA H 1 3.882 0.004 . . . . . . . . . . 6247 1 588 . 1 1 47 47 ALA HB1 H 1 1.384 0.007 . . . . . . . . . . 6247 1 589 . 1 1 47 47 ALA HB2 H 1 1.384 0.007 . . . . . . . . . . 6247 1 590 . 1 1 47 47 ALA HB3 H 1 1.384 0.007 . . . . . . . . . . 6247 1 591 . 1 1 47 47 ALA CB C 13 19.129 0.028 . . . . . . . . . . 6247 1 592 . 1 1 48 48 VAL H H 1 7.140 0.005 . . . . . . . . . . 6247 1 593 . 1 1 48 48 VAL CA C 13 61.308 0.145 . . . . . . . . . . 6247 1 594 . 1 1 48 48 VAL HA H 1 4.314 0.005 . . . . . . . . . . 6247 1 595 . 1 1 48 48 VAL HB H 1 2.386 0.008 . . . . . . . . . . 6247 1 596 . 1 1 48 48 VAL HG11 H 1 0.953 0.011 . . . . . . . . . . 6247 1 597 . 1 1 48 48 VAL HG12 H 1 0.953 0.011 . . . . . . . . . . 6247 1 598 . 1 1 48 48 VAL HG13 H 1 0.953 0.011 . . . . . . . . . . 6247 1 599 . 1 1 48 48 VAL HG21 H 1 1.002 0.002 . . . . . . . . . . 6247 1 600 . 1 1 48 48 VAL HG22 H 1 1.002 0.002 . . . . . . . . . . 6247 1 601 . 1 1 48 48 VAL HG23 H 1 1.002 0.002 . . . . . . . . . . 6247 1 602 . 1 1 48 48 VAL CG1 C 13 21.054 0.108 . . . . . . . . . . 6247 1 603 . 1 1 48 48 VAL CG2 C 13 19.565 0.040 . . . . . . . . . . 6247 1 604 . 1 1 49 49 VAL N N 15 122.606 0.039 . . . . . . . . . . 6247 1 605 . 1 1 49 49 VAL H H 1 7.626 0.006 . . . . . . . . . . 6247 1 606 . 1 1 49 49 VAL CA C 13 63.096 0.035 . . . . . . . . . . 6247 1 607 . 1 1 49 49 VAL HA H 1 3.603 0.000 . . . . . . . . . . 6247 1 608 . 1 1 49 49 VAL CB C 13 31.640 0.000 . . . . . . . . . . 6247 1 609 . 1 1 49 49 VAL HB H 1 2.248 0.015 . . . . . . . . . . 6247 1 610 . 1 1 49 49 VAL HG11 H 1 1.017 0.004 . . . . . . . . . . 6247 1 611 . 1 1 49 49 VAL HG12 H 1 1.017 0.004 . . . . . . . . . . 6247 1 612 . 1 1 49 49 VAL HG13 H 1 1.017 0.004 . . . . . . . . . . 6247 1 613 . 1 1 49 49 VAL HG21 H 1 0.980 0.002 . . . . . . . . . . 6247 1 614 . 1 1 49 49 VAL HG22 H 1 0.980 0.002 . . . . . . . . . . 6247 1 615 . 1 1 49 49 VAL HG23 H 1 0.980 0.002 . . . . . . . . . . 6247 1 616 . 1 1 49 49 VAL CG1 C 13 21.259 0.035 . . . . . . . . . . 6247 1 617 . 1 1 49 49 VAL CG2 C 13 19.181 0.012 . . . . . . . . . . 6247 1 618 . 1 1 49 49 VAL C C 13 176.190 0.000 . . . . . . . . . . 6247 1 619 . 1 1 50 50 ARG N N 15 128.065 0.000 . . . . . . . . . . 6247 1 620 . 1 1 50 50 ARG CA C 13 60.270 0.321 . . . . . . . . . . 6247 1 621 . 1 1 50 50 ARG HA H 1 3.872 0.006 . . . . . . . . . . 6247 1 622 . 1 1 50 50 ARG CB C 13 29.696 0.320 . . . . . . . . . . 6247 1 623 . 1 1 50 50 ARG HB2 H 1 1.987 0.034 . . . . . . . . . . 6247 1 624 . 1 1 50 50 ARG HB3 H 1 1.920 0.014 . . . . . . . . . . 6247 1 625 . 1 1 50 50 ARG CG C 13 27.141 0.355 . . . . . . . . . . 6247 1 626 . 1 1 50 50 ARG HG2 H 1 1.651 0.006 . . . . . . . . . . 6247 1 627 . 1 1 50 50 ARG HG3 H 1 1.773 0.014 . . . . . . . . . . 6247 1 628 . 1 1 50 50 ARG CD C 13 43.132 0.034 . . . . . . . . . . 6247 1 629 . 1 1 50 50 ARG HD2 H 1 3.265 0.003 . . . . . . . . . . 6247 1 630 . 1 1 50 50 ARG HE H 1 9.043 0.000 . . . . . . . . . . 6247 1 631 . 1 1 50 50 ARG C C 13 177.803 0.000 . . . . . . . . . . 6247 1 632 . 1 1 51 51 THR N N 15 108.185 0.039 . . . . . . . . . . 6247 1 633 . 1 1 51 51 THR H H 1 7.897 0.007 . . . . . . . . . . 6247 1 634 . 1 1 51 51 THR CA C 13 65.269 0.075 . . . . . . . . . . 6247 1 635 . 1 1 51 51 THR HA H 1 3.962 0.007 . . . . . . . . . . 6247 1 636 . 1 1 51 51 THR CB C 13 68.263 0.069 . . . . . . . . . . 6247 1 637 . 1 1 51 51 THR HB H 1 4.217 0.003 . . . . . . . . . . 6247 1 638 . 1 1 51 51 THR HG21 H 1 1.323 0.001 . . . . . . . . . . 6247 1 639 . 1 1 51 51 THR HG22 H 1 1.323 0.001 . . . . . . . . . . 6247 1 640 . 1 1 51 51 THR HG23 H 1 1.323 0.001 . . . . . . . . . . 6247 1 641 . 1 1 51 51 THR CG2 C 13 22.158 0.030 . . . . . . . . . . 6247 1 642 . 1 1 51 51 THR C C 13 177.070 0.000 . . . . . . . . . . 6247 1 643 . 1 1 52 52 VAL N N 15 122.747 0.043 . . . . . . . . . . 6247 1 644 . 1 1 52 52 VAL CA C 13 65.713 0.076 . . . . . . . . . . 6247 1 645 . 1 1 52 52 VAL HA H 1 3.833 0.007 . . . . . . . . . . 6247 1 646 . 1 1 52 52 VAL CB C 13 31.571 0.140 . . . . . . . . . . 6247 1 647 . 1 1 52 52 VAL HB H 1 2.384 0.005 . . . . . . . . . . 6247 1 648 . 1 1 52 52 VAL HG11 H 1 1.044 0.007 . . . . . . . . . . 6247 1 649 . 1 1 52 52 VAL HG12 H 1 1.044 0.007 . . . . . . . . . . 6247 1 650 . 1 1 52 52 VAL HG13 H 1 1.044 0.007 . . . . . . . . . . 6247 1 651 . 1 1 52 52 VAL HG21 H 1 0.856 0.009 . . . . . . . . . . 6247 1 652 . 1 1 52 52 VAL HG22 H 1 0.856 0.009 . . . . . . . . . . 6247 1 653 . 1 1 52 52 VAL HG23 H 1 0.856 0.009 . . . . . . . . . . 6247 1 654 . 1 1 52 52 VAL CG1 C 13 22.677 0.060 . . . . . . . . . . 6247 1 655 . 1 1 52 52 VAL CG2 C 13 21.996 0.072 . . . . . . . . . . 6247 1 656 . 1 1 52 52 VAL C C 13 176.718 0.000 . . . . . . . . . . 6247 1 657 . 1 1 53 53 ARG N N 15 118.433 0.057 . . . . . . . . . . 6247 1 658 . 1 1 53 53 ARG H H 1 7.744 0.010 . . . . . . . . . . 6247 1 659 . 1 1 53 53 ARG CA C 13 60.274 0.107 . . . . . . . . . . 6247 1 660 . 1 1 53 53 ARG HA H 1 3.624 0.009 . . . . . . . . . . 6247 1 661 . 1 1 53 53 ARG CB C 13 29.990 0.412 . . . . . . . . . . 6247 1 662 . 1 1 53 53 ARG HB2 H 1 1.894 0.013 . . . . . . . . . . 6247 1 663 . 1 1 53 53 ARG CG C 13 27.962 0.425 . . . . . . . . . . 6247 1 664 . 1 1 53 53 ARG HG2 H 1 1.405 0.024 . . . . . . . . . . 6247 1 665 . 1 1 53 53 ARG HG3 H 1 1.751 0.019 . . . . . . . . . . 6247 1 666 . 1 1 53 53 ARG CD C 13 43.147 0.037 . . . . . . . . . . 6247 1 667 . 1 1 53 53 ARG HD2 H 1 3.417 0.008 . . . . . . . . . . 6247 1 668 . 1 1 53 53 ARG HD3 H 1 3.061 0.006 . . . . . . . . . . 6247 1 669 . 1 1 53 53 ARG HE H 1 7.394 0.000 . . . . . . . . . . 6247 1 670 . 1 1 53 53 ARG C C 13 178.815 0.032 . . . . . . . . . . 6247 1 671 . 1 1 54 54 ILE N N 15 117.529 0.070 . . . . . . . . . . 6247 1 672 . 1 1 54 54 ILE H H 1 7.770 0.011 . . . . . . . . . . 6247 1 673 . 1 1 54 54 ILE CA C 13 64.077 0.082 . . . . . . . . . . 6247 1 674 . 1 1 54 54 ILE HA H 1 3.744 0.004 . . . . . . . . . . 6247 1 675 . 1 1 54 54 ILE CB C 13 38.338 0.232 . . . . . . . . . . 6247 1 676 . 1 1 54 54 ILE HB H 1 1.819 0.008 . . . . . . . . . . 6247 1 677 . 1 1 54 54 ILE HG21 H 1 0.939 0.013 . . . . . . . . . . 6247 1 678 . 1 1 54 54 ILE HG22 H 1 0.939 0.013 . . . . . . . . . . 6247 1 679 . 1 1 54 54 ILE HG23 H 1 0.939 0.013 . . . . . . . . . . 6247 1 680 . 1 1 54 54 ILE CG2 C 13 16.961 0.106 . . . . . . . . . . 6247 1 681 . 1 1 54 54 ILE CG1 C 13 28.605 0.283 . . . . . . . . . . 6247 1 682 . 1 1 54 54 ILE HG12 H 1 1.229 0.003 . . . . . . . . . . 6247 1 683 . 1 1 54 54 ILE HG13 H 1 1.708 0.010 . . . . . . . . . . 6247 1 684 . 1 1 54 54 ILE HD11 H 1 0.862 0.004 . . . . . . . . . . 6247 1 685 . 1 1 54 54 ILE HD12 H 1 0.862 0.004 . . . . . . . . . . 6247 1 686 . 1 1 54 54 ILE HD13 H 1 0.862 0.004 . . . . . . . . . . 6247 1 687 . 1 1 54 54 ILE CD1 C 13 12.771 0.015 . . . . . . . . . . 6247 1 688 . 1 1 54 54 ILE C C 13 177.522 0.008 . . . . . . . . . . 6247 1 689 . 1 1 55 55 ALA N N 15 122.344 0.078 . . . . . . . . . . 6247 1 690 . 1 1 55 55 ALA H H 1 7.661 0.003 . . . . . . . . . . 6247 1 691 . 1 1 55 55 ALA CA C 13 55.072 0.186 . . . . . . . . . . 6247 1 692 . 1 1 55 55 ALA HA H 1 4.096 0.004 . . . . . . . . . . 6247 1 693 . 1 1 55 55 ALA HB1 H 1 1.459 0.006 . . . . . . . . . . 6247 1 694 . 1 1 55 55 ALA HB2 H 1 1.459 0.006 . . . . . . . . . . 6247 1 695 . 1 1 55 55 ALA HB3 H 1 1.459 0.006 . . . . . . . . . . 6247 1 696 . 1 1 55 55 ALA CB C 13 18.334 0.095 . . . . . . . . . . 6247 1 697 . 1 1 55 55 ALA C C 13 180.085 0.155 . . . . . . . . . . 6247 1 698 . 1 1 56 56 VAL N N 15 116.372 0.066 . . . . . . . . . . 6247 1 699 . 1 1 56 56 VAL H H 1 8.521 0.005 . . . . . . . . . . 6247 1 700 . 1 1 56 56 VAL CA C 13 66.571 0.091 . . . . . . . . . . 6247 1 701 . 1 1 56 56 VAL HA H 1 3.458 0.013 . . . . . . . . . . 6247 1 702 . 1 1 56 56 VAL CB C 13 31.603 0.081 . . . . . . . . . . 6247 1 703 . 1 1 56 56 VAL HB H 1 2.100 0.003 . . . . . . . . . . 6247 1 704 . 1 1 56 56 VAL HG11 H 1 1.077 0.009 . . . . . . . . . . 6247 1 705 . 1 1 56 56 VAL HG12 H 1 1.077 0.009 . . . . . . . . . . 6247 1 706 . 1 1 56 56 VAL HG13 H 1 1.077 0.009 . . . . . . . . . . 6247 1 707 . 1 1 56 56 VAL HG21 H 1 0.835 0.015 . . . . . . . . . . 6247 1 708 . 1 1 56 56 VAL HG22 H 1 0.835 0.015 . . . . . . . . . . 6247 1 709 . 1 1 56 56 VAL HG23 H 1 0.835 0.015 . . . . . . . . . . 6247 1 710 . 1 1 56 56 VAL CG1 C 13 23.485 0.075 . . . . . . . . . . 6247 1 711 . 1 1 56 56 VAL CG2 C 13 21.769 0.262 . . . . . . . . . . 6247 1 712 . 1 1 56 56 VAL C C 13 176.441 0.023 . . . . . . . . . . 6247 1 713 . 1 1 57 57 SER N N 15 110.947 0.026 . . . . . . . . . . 6247 1 714 . 1 1 57 57 SER H H 1 7.235 0.006 . . . . . . . . . . 6247 1 715 . 1 1 57 57 SER CA C 13 61.645 0.060 . . . . . . . . . . 6247 1 716 . 1 1 57 57 SER HA H 1 4.038 0.006 . . . . . . . . . . 6247 1 717 . 1 1 57 57 SER CB C 13 62.845 0.243 . . . . . . . . . . 6247 1 718 . 1 1 57 57 SER HB2 H 1 3.983 0.018 . . . . . . . . . . 6247 1 719 . 1 1 57 57 SER C C 13 175.649 0.028 . . . . . . . . . . 6247 1 720 . 1 1 58 58 LYS N N 15 118.758 0.030 . . . . . . . . . . 6247 1 721 . 1 1 58 58 LYS H H 1 8.375 0.007 . . . . . . . . . . 6247 1 722 . 1 1 58 58 LYS CA C 13 59.213 0.342 . . . . . . . . . . 6247 1 723 . 1 1 58 58 LYS HA H 1 3.937 0.004 . . . . . . . . . . 6247 1 724 . 1 1 58 58 LYS CB C 13 32.891 0.088 . . . . . . . . . . 6247 1 725 . 1 1 58 58 LYS HB2 H 1 1.834 0.018 . . . . . . . . . . 6247 1 726 . 1 1 58 58 LYS HB3 H 1 1.863 0.015 . . . . . . . . . . 6247 1 727 . 1 1 58 58 LYS CG C 13 25.036 0.077 . . . . . . . . . . 6247 1 728 . 1 1 58 58 LYS HG2 H 1 1.524 0.004 . . . . . . . . . . 6247 1 729 . 1 1 58 58 LYS HG3 H 1 1.339 0.007 . . . . . . . . . . 6247 1 730 . 1 1 58 58 LYS CD C 13 29.373 0.063 . . . . . . . . . . 6247 1 731 . 1 1 58 58 LYS HD2 H 1 1.626 0.039 . . . . . . . . . . 6247 1 732 . 1 1 58 58 LYS CE C 13 41.866 0.010 . . . . . . . . . . 6247 1 733 . 1 1 58 58 LYS HE2 H 1 2.941 0.003 . . . . . . . . . . 6247 1 734 . 1 1 58 58 LYS C C 13 178.844 0.005 . . . . . . . . . . 6247 1 735 . 1 1 59 59 LYS N N 15 117.715 0.058 . . . . . . . . . . 6247 1 736 . 1 1 59 59 LYS H H 1 8.292 0.004 . . . . . . . . . . 6247 1 737 . 1 1 59 59 LYS CA C 13 58.497 0.041 . . . . . . . . . . 6247 1 738 . 1 1 59 59 LYS HA H 1 4.090 0.003 . . . . . . . . . . 6247 1 739 . 1 1 59 59 LYS CB C 13 31.316 0.276 . . . . . . . . . . 6247 1 740 . 1 1 59 59 LYS HB2 H 1 1.655 0.003 . . . . . . . . . . 6247 1 741 . 1 1 59 59 LYS HB3 H 1 1.883 0.009 . . . . . . . . . . 6247 1 742 . 1 1 59 59 LYS CG C 13 24.988 0.119 . . . . . . . . . . 6247 1 743 . 1 1 59 59 LYS HG2 H 1 1.466 0.020 . . . . . . . . . . 6247 1 744 . 1 1 59 59 LYS CD C 13 27.992 0.082 . . . . . . . . . . 6247 1 745 . 1 1 59 59 LYS HD2 H 1 1.487 0.023 . . . . . . . . . . 6247 1 746 . 1 1 59 59 LYS HD3 H 1 1.668 0.014 . . . . . . . . . . 6247 1 747 . 1 1 59 59 LYS CE C 13 41.408 0.132 . . . . . . . . . . 6247 1 748 . 1 1 59 59 LYS HE2 H 1 2.654 0.010 . . . . . . . . . . 6247 1 749 . 1 1 59 59 LYS HE3 H 1 2.795 0.007 . . . . . . . . . . 6247 1 750 . 1 1 59 59 LYS C C 13 178.863 0.009 . . . . . . . . . . 6247 1 751 . 1 1 60 60 LEU N N 15 116.840 0.040 . . . . . . . . . . 6247 1 752 . 1 1 60 60 LEU H H 1 7.651 0.008 . . . . . . . . . . 6247 1 753 . 1 1 60 60 LEU CA C 13 58.834 0.095 . . . . . . . . . . 6247 1 754 . 1 1 60 60 LEU HA H 1 3.942 0.003 . . . . . . . . . . 6247 1 755 . 1 1 60 60 LEU CB C 13 41.943 0.060 . . . . . . . . . . 6247 1 756 . 1 1 60 60 LEU HB2 H 1 1.285 0.007 . . . . . . . . . . 6247 1 757 . 1 1 60 60 LEU HB3 H 1 1.981 0.005 . . . . . . . . . . 6247 1 758 . 1 1 60 60 LEU HG H 1 1.684 0.004 . . . . . . . . . . 6247 1 759 . 1 1 60 60 LEU HD11 H 1 0.834 0.010 . . . . . . . . . . 6247 1 760 . 1 1 60 60 LEU HD12 H 1 0.834 0.010 . . . . . . . . . . 6247 1 761 . 1 1 60 60 LEU HD13 H 1 0.834 0.010 . . . . . . . . . . 6247 1 762 . 1 1 60 60 LEU HD21 H 1 0.870 0.021 . . . . . . . . . . 6247 1 763 . 1 1 60 60 LEU HD22 H 1 0.870 0.021 . . . . . . . . . . 6247 1 764 . 1 1 60 60 LEU HD23 H 1 0.870 0.021 . . . . . . . . . . 6247 1 765 . 1 1 60 60 LEU CD1 C 13 26.326 0.110 . . . . . . . . . . 6247 1 766 . 1 1 60 60 LEU CD2 C 13 24.792 0.620 . . . . . . . . . . 6247 1 767 . 1 1 60 60 LEU C C 13 177.239 0.007 . . . . . . . . . . 6247 1 768 . 1 1 61 61 ARG N N 15 113.865 0.051 . . . . . . . . . . 6247 1 769 . 1 1 61 61 ARG H H 1 7.446 0.005 . . . . . . . . . . 6247 1 770 . 1 1 61 61 ARG CA C 13 59.113 0.079 . . . . . . . . . . 6247 1 771 . 1 1 61 61 ARG HA H 1 3.953 0.012 . . . . . . . . . . 6247 1 772 . 1 1 61 61 ARG CB C 13 29.457 0.118 . . . . . . . . . . 6247 1 773 . 1 1 61 61 ARG HB2 H 1 1.729 0.009 . . . . . . . . . . 6247 1 774 . 1 1 61 61 ARG HB3 H 1 1.891 0.006 . . . . . . . . . . 6247 1 775 . 1 1 61 61 ARG CG C 13 29.056 0.212 . . . . . . . . . . 6247 1 776 . 1 1 61 61 ARG HG2 H 1 1.360 0.006 . . . . . . . . . . 6247 1 777 . 1 1 61 61 ARG HG3 H 1 1.891 0.012 . . . . . . . . . . 6247 1 778 . 1 1 61 61 ARG CD C 13 43.163 0.076 . . . . . . . . . . 6247 1 779 . 1 1 61 61 ARG HD2 H 1 3.069 0.016 . . . . . . . . . . 6247 1 780 . 1 1 61 61 ARG NE N 15 118.931 0.016 . . . . . . . . . . 6247 1 781 . 1 1 61 61 ARG HE H 1 6.786 0.007 . . . . . . . . . . 6247 1 782 . 1 1 61 61 ARG CZ C 13 172.975 0.000 . . . . . . . . . . 6247 1 783 . 1 1 61 61 ARG C C 13 177.932 0.019 . . . . . . . . . . 6247 1 784 . 1 1 62 62 GLU N N 15 117.414 0.052 . . . . . . . . . . 6247 1 785 . 1 1 62 62 GLU H H 1 8.114 0.004 . . . . . . . . . . 6247 1 786 . 1 1 62 62 GLU CA C 13 58.311 0.057 . . . . . . . . . . 6247 1 787 . 1 1 62 62 GLU HA H 1 3.993 0.002 . . . . . . . . . . 6247 1 788 . 1 1 62 62 GLU CB C 13 30.065 0.069 . . . . . . . . . . 6247 1 789 . 1 1 62 62 GLU HB2 H 1 2.042 0.009 . . . . . . . . . . 6247 1 790 . 1 1 62 62 GLU HB3 H 1 2.170 0.005 . . . . . . . . . . 6247 1 791 . 1 1 62 62 GLU CG C 13 36.279 0.038 . . . . . . . . . . 6247 1 792 . 1 1 62 62 GLU HG2 H 1 2.404 0.004 . . . . . . . . . . 6247 1 793 . 1 1 62 62 GLU HG3 H 1 2.155 0.011 . . . . . . . . . . 6247 1 794 . 1 1 62 62 GLU C C 13 178.350 0.004 . . . . . . . . . . 6247 1 795 . 1 1 63 63 LYS N N 15 114.674 0.049 . . . . . . . . . . 6247 1 796 . 1 1 63 63 LYS H H 1 7.483 0.004 . . . . . . . . . . 6247 1 797 . 1 1 63 63 LYS CA C 13 56.920 0.074 . . . . . . . . . . 6247 1 798 . 1 1 63 63 LYS HA H 1 4.269 0.004 . . . . . . . . . . 6247 1 799 . 1 1 63 63 LYS CB C 13 33.782 0.071 . . . . . . . . . . 6247 1 800 . 1 1 63 63 LYS HB2 H 1 1.749 0.020 . . . . . . . . . . 6247 1 801 . 1 1 63 63 LYS HB3 H 1 1.922 0.008 . . . . . . . . . . 6247 1 802 . 1 1 63 63 LYS CG C 13 25.870 0.163 . . . . . . . . . . 6247 1 803 . 1 1 63 63 LYS HG2 H 1 1.560 0.035 . . . . . . . . . . 6247 1 804 . 1 1 63 63 LYS HG3 H 1 1.649 0.009 . . . . . . . . . . 6247 1 805 . 1 1 63 63 LYS CD C 13 28.559 0.077 . . . . . . . . . . 6247 1 806 . 1 1 63 63 LYS HD2 H 1 1.639 0.005 . . . . . . . . . . 6247 1 807 . 1 1 63 63 LYS HD3 H 1 1.692 0.002 . . . . . . . . . . 6247 1 808 . 1 1 63 63 LYS CE C 13 42.023 0.090 . . . . . . . . . . 6247 1 809 . 1 1 63 63 LYS HE2 H 1 2.971 0.016 . . . . . . . . . . 6247 1 810 . 1 1 63 63 LYS HE3 H 1 3.005 0.005 . . . . . . . . . . 6247 1 811 . 1 1 63 63 LYS C C 13 175.914 0.015 . . . . . . . . . . 6247 1 812 . 1 1 64 64 ILE N N 15 117.942 0.028 . . . . . . . . . . 6247 1 813 . 1 1 64 64 ILE H H 1 7.855 0.006 . . . . . . . . . . 6247 1 814 . 1 1 64 64 ILE CA C 13 58.248 0.000 . . . . . . . . . . 6247 1 815 . 1 1 64 64 ILE HA H 1 4.761 0.006 . . . . . . . . . . 6247 1 816 . 1 1 64 64 ILE CB C 13 36.237 0.165 . . . . . . . . . . 6247 1 817 . 1 1 64 64 ILE HB H 1 2.211 0.009 . . . . . . . . . . 6247 1 818 . 1 1 64 64 ILE HG21 H 1 0.749 0.009 . . . . . . . . . . 6247 1 819 . 1 1 64 64 ILE HG22 H 1 0.749 0.009 . . . . . . . . . . 6247 1 820 . 1 1 64 64 ILE HG23 H 1 0.749 0.009 . . . . . . . . . . 6247 1 821 . 1 1 64 64 ILE CG2 C 13 13.925 0.068 . . . . . . . . . . 6247 1 822 . 1 1 64 64 ILE CG1 C 13 26.502 0.081 . . . . . . . . . . 6247 1 823 . 1 1 64 64 ILE HG12 H 1 1.477 0.005 . . . . . . . . . . 6247 1 824 . 1 1 64 64 ILE HG13 H 1 0.877 0.013 . . . . . . . . . . 6247 1 825 . 1 1 64 64 ILE HD11 H 1 0.790 0.005 . . . . . . . . . . 6247 1 826 . 1 1 64 64 ILE HD12 H 1 0.790 0.005 . . . . . . . . . . 6247 1 827 . 1 1 64 64 ILE HD13 H 1 0.790 0.005 . . . . . . . . . . 6247 1 828 . 1 1 64 64 ILE CD1 C 13 18.766 0.056 . . . . . . . . . . 6247 1 829 . 1 1 64 64 ILE C C 13 172.589 0.000 . . . . . . . . . . 6247 1 830 . 1 1 65 65 PRO CD C 13 50.432 0.081 . . . . . . . . . . 6247 1 831 . 1 1 65 65 PRO CA C 13 64.351 0.004 . . . . . . . . . . 6247 1 832 . 1 1 65 65 PRO HA H 1 4.740 0.008 . . . . . . . . . . 6247 1 833 . 1 1 65 65 PRO CB C 13 31.744 0.080 . . . . . . . . . . 6247 1 834 . 1 1 65 65 PRO HB2 H 1 1.991 0.002 . . . . . . . . . . 6247 1 835 . 1 1 65 65 PRO HB3 H 1 2.379 0.004 . . . . . . . . . . 6247 1 836 . 1 1 65 65 PRO CG C 13 27.027 0.052 . . . . . . . . . . 6247 1 837 . 1 1 65 65 PRO HG2 H 1 1.973 0.005 . . . . . . . . . . 6247 1 838 . 1 1 65 65 PRO HD2 H 1 3.434 0.004 . . . . . . . . . . 6247 1 839 . 1 1 65 65 PRO HD3 H 1 3.814 0.006 . . . . . . . . . . 6247 1 840 . 1 1 65 65 PRO C C 13 177.205 0.008 . . . . . . . . . . 6247 1 841 . 1 1 66 66 SER N N 15 111.725 0.060 . . . . . . . . . . 6247 1 842 . 1 1 66 66 SER H H 1 8.102 0.007 . . . . . . . . . . 6247 1 843 . 1 1 66 66 SER CA C 13 59.799 0.072 . . . . . . . . . . 6247 1 844 . 1 1 66 66 SER HA H 1 4.281 0.014 . . . . . . . . . . 6247 1 845 . 1 1 66 66 SER CB C 13 63.114 0.022 . . . . . . . . . . 6247 1 846 . 1 1 66 66 SER HB2 H 1 3.899 0.006 . . . . . . . . . . 6247 1 847 . 1 1 66 66 SER C C 13 175.310 0.029 . . . . . . . . . . 6247 1 848 . 1 1 67 67 ILE N N 15 121.327 0.076 . . . . . . . . . . 6247 1 849 . 1 1 67 67 ILE H H 1 8.135 0.005 . . . . . . . . . . 6247 1 850 . 1 1 67 67 ILE CA C 13 63.270 0.078 . . . . . . . . . . 6247 1 851 . 1 1 67 67 ILE HA H 1 3.675 0.005 . . . . . . . . . . 6247 1 852 . 1 1 67 67 ILE CB C 13 38.320 0.044 . . . . . . . . . . 6247 1 853 . 1 1 67 67 ILE HB H 1 1.844 0.009 . . . . . . . . . . 6247 1 854 . 1 1 67 67 ILE HG21 H 1 0.707 0.018 . . . . . . . . . . 6247 1 855 . 1 1 67 67 ILE HG22 H 1 0.707 0.018 . . . . . . . . . . 6247 1 856 . 1 1 67 67 ILE HG23 H 1 0.707 0.018 . . . . . . . . . . 6247 1 857 . 1 1 67 67 ILE CG2 C 13 18.357 0.163 . . . . . . . . . . 6247 1 858 . 1 1 67 67 ILE CG1 C 13 29.282 0.131 . . . . . . . . . . 6247 1 859 . 1 1 67 67 ILE HG12 H 1 0.792 0.008 . . . . . . . . . . 6247 1 860 . 1 1 67 67 ILE HG13 H 1 1.857 0.003 . . . . . . . . . . 6247 1 861 . 1 1 67 67 ILE HD11 H 1 0.850 0.023 . . . . . . . . . . 6247 1 862 . 1 1 67 67 ILE HD12 H 1 0.850 0.023 . . . . . . . . . . 6247 1 863 . 1 1 67 67 ILE HD13 H 1 0.850 0.023 . . . . . . . . . . 6247 1 864 . 1 1 67 67 ILE CD1 C 13 15.748 0.053 . . . . . . . . . . 6247 1 865 . 1 1 67 67 ILE C C 13 175.353 0.000 . . . . . . . . . . 6247 1 866 . 1 1 68 68 GLN N N 15 125.037 0.059 . . . . . . . . . . 6247 1 867 . 1 1 68 68 GLN H H 1 9.243 0.005 . . . . . . . . . . 6247 1 868 . 1 1 68 68 GLN CA C 13 56.329 0.040 . . . . . . . . . . 6247 1 869 . 1 1 68 68 GLN HA H 1 4.520 0.004 . . . . . . . . . . 6247 1 870 . 1 1 68 68 GLN CB C 13 30.634 0.370 . . . . . . . . . . 6247 1 871 . 1 1 68 68 GLN HB2 H 1 1.851 0.004 . . . . . . . . . . 6247 1 872 . 1 1 68 68 GLN HB3 H 1 2.172 0.008 . . . . . . . . . . 6247 1 873 . 1 1 68 68 GLN CG C 13 33.852 0.112 . . . . . . . . . . 6247 1 874 . 1 1 68 68 GLN HG2 H 1 2.530 0.006 . . . . . . . . . . 6247 1 875 . 1 1 68 68 GLN HG3 H 1 2.441 0.026 . . . . . . . . . . 6247 1 876 . 1 1 68 68 GLN CD C 13 179.435 0.026 . . . . . . . . . . 6247 1 877 . 1 1 68 68 GLN NE2 N 15 111.610 0.050 . . . . . . . . . . 6247 1 878 . 1 1 68 68 GLN HE21 H 1 7.520 0.008 . . . . . . . . . . 6247 1 879 . 1 1 68 68 GLN HE22 H 1 6.834 0.004 . . . . . . . . . . 6247 1 880 . 1 1 68 68 GLN C C 13 175.653 0.020 . . . . . . . . . . 6247 1 881 . 1 1 69 69 ILE N N 15 117.908 0.035 . . . . . . . . . . 6247 1 882 . 1 1 69 69 ILE H H 1 7.457 0.006 . . . . . . . . . . 6247 1 883 . 1 1 69 69 ILE CA C 13 59.861 0.047 . . . . . . . . . . 6247 1 884 . 1 1 69 69 ILE HA H 1 4.286 0.005 . . . . . . . . . . 6247 1 885 . 1 1 69 69 ILE CB C 13 42.817 0.084 . . . . . . . . . . 6247 1 886 . 1 1 69 69 ILE HB H 1 1.720 0.005 . . . . . . . . . . 6247 1 887 . 1 1 69 69 ILE HG21 H 1 0.861 0.004 . . . . . . . . . . 6247 1 888 . 1 1 69 69 ILE HG22 H 1 0.861 0.004 . . . . . . . . . . 6247 1 889 . 1 1 69 69 ILE HG23 H 1 0.861 0.004 . . . . . . . . . . 6247 1 890 . 1 1 69 69 ILE CG2 C 13 16.975 0.438 . . . . . . . . . . 6247 1 891 . 1 1 69 69 ILE CG1 C 13 27.169 0.110 . . . . . . . . . . 6247 1 892 . 1 1 69 69 ILE HG12 H 1 1.428 0.003 . . . . . . . . . . 6247 1 893 . 1 1 69 69 ILE HG13 H 1 1.091 0.004 . . . . . . . . . . 6247 1 894 . 1 1 69 69 ILE HD11 H 1 0.857 0.004 . . . . . . . . . . 6247 1 895 . 1 1 69 69 ILE HD12 H 1 0.857 0.004 . . . . . . . . . . 6247 1 896 . 1 1 69 69 ILE HD13 H 1 0.857 0.004 . . . . . . . . . . 6247 1 897 . 1 1 69 69 ILE CD1 C 13 12.723 0.023 . . . . . . . . . . 6247 1 898 . 1 1 69 69 ILE C C 13 173.374 0.008 . . . . . . . . . . 6247 1 899 . 1 1 70 70 VAL N N 15 125.573 0.063 . . . . . . . . . . 6247 1 900 . 1 1 70 70 VAL H H 1 8.503 0.005 . . . . . . . . . . 6247 1 901 . 1 1 70 70 VAL CA C 13 60.464 0.017 . . . . . . . . . . 6247 1 902 . 1 1 70 70 VAL HA H 1 4.700 0.002 . . . . . . . . . . 6247 1 903 . 1 1 70 70 VAL CB C 13 32.666 0.027 . . . . . . . . . . 6247 1 904 . 1 1 70 70 VAL HB H 1 2.012 0.003 . . . . . . . . . . 6247 1 905 . 1 1 70 70 VAL HG11 H 1 0.720 0.005 . . . . . . . . . . 6247 1 906 . 1 1 70 70 VAL HG12 H 1 0.720 0.005 . . . . . . . . . . 6247 1 907 . 1 1 70 70 VAL HG13 H 1 0.720 0.005 . . . . . . . . . . 6247 1 908 . 1 1 70 70 VAL HG21 H 1 0.986 0.019 . . . . . . . . . . 6247 1 909 . 1 1 70 70 VAL HG22 H 1 0.986 0.019 . . . . . . . . . . 6247 1 910 . 1 1 70 70 VAL HG23 H 1 0.986 0.019 . . . . . . . . . . 6247 1 911 . 1 1 70 70 VAL CG1 C 13 21.021 0.071 . . . . . . . . . . 6247 1 912 . 1 1 70 70 VAL CG2 C 13 22.291 0.063 . . . . . . . . . . 6247 1 913 . 1 1 70 70 VAL C C 13 175.182 0.010 . . . . . . . . . . 6247 1 914 . 1 1 71 71 GLN N N 15 128.851 0.069 . . . . . . . . . . 6247 1 915 . 1 1 71 71 GLN H H 1 9.298 0.009 . . . . . . . . . . 6247 1 916 . 1 1 71 71 GLN CA C 13 54.521 0.022 . . . . . . . . . . 6247 1 917 . 1 1 71 71 GLN HA H 1 4.549 0.007 . . . . . . . . . . 6247 1 918 . 1 1 71 71 GLN CB C 13 29.680 0.147 . . . . . . . . . . 6247 1 919 . 1 1 71 71 GLN HB2 H 1 1.885 0.004 . . . . . . . . . . 6247 1 920 . 1 1 71 71 GLN HB3 H 1 1.809 0.014 . . . . . . . . . . 6247 1 921 . 1 1 71 71 GLN CG C 13 33.644 0.081 . . . . . . . . . . 6247 1 922 . 1 1 71 71 GLN HG2 H 1 2.187 0.006 . . . . . . . . . . 6247 1 923 . 1 1 71 71 GLN CD C 13 178.805 0.006 . . . . . . . . . . 6247 1 924 . 1 1 71 71 GLN NE2 N 15 108.942 0.043 . . . . . . . . . . 6247 1 925 . 1 1 71 71 GLN HE21 H 1 7.174 0.003 . . . . . . . . . . 6247 1 926 . 1 1 71 71 GLN HE22 H 1 6.744 0.014 . . . . . . . . . . 6247 1 927 . 1 1 71 71 GLN C C 13 173.463 0.062 . . . . . . . . . . 6247 1 928 . 1 1 72 72 LEU N N 15 125.236 0.064 . . . . . . . . . . 6247 1 929 . 1 1 72 72 LEU H H 1 8.467 0.009 . . . . . . . . . . 6247 1 930 . 1 1 72 72 LEU CA C 13 53.053 0.038 . . . . . . . . . . 6247 1 931 . 1 1 72 72 LEU HA H 1 5.150 0.004 . . . . . . . . . . 6247 1 932 . 1 1 72 72 LEU CB C 13 41.739 0.163 . . . . . . . . . . 6247 1 933 . 1 1 72 72 LEU HB2 H 1 1.252 0.004 . . . . . . . . . . 6247 1 934 . 1 1 72 72 LEU HB3 H 1 1.823 0.013 . . . . . . . . . . 6247 1 935 . 1 1 72 72 LEU CG C 13 26.753 0.118 . . . . . . . . . . 6247 1 936 . 1 1 72 72 LEU HG H 1 1.563 0.005 . . . . . . . . . . 6247 1 937 . 1 1 72 72 LEU HD11 H 1 0.911 0.006 . . . . . . . . . . 6247 1 938 . 1 1 72 72 LEU HD12 H 1 0.911 0.006 . . . . . . . . . . 6247 1 939 . 1 1 72 72 LEU HD13 H 1 0.911 0.006 . . . . . . . . . . 6247 1 940 . 1 1 72 72 LEU HD21 H 1 0.719 0.005 . . . . . . . . . . 6247 1 941 . 1 1 72 72 LEU HD22 H 1 0.719 0.005 . . . . . . . . . . 6247 1 942 . 1 1 72 72 LEU HD23 H 1 0.719 0.005 . . . . . . . . . . 6247 1 943 . 1 1 72 72 LEU CD1 C 13 26.413 0.038 . . . . . . . . . . 6247 1 944 . 1 1 72 72 LEU CD2 C 13 24.513 0.050 . . . . . . . . . . 6247 1 945 . 1 1 72 72 LEU C C 13 175.995 0.026 . . . . . . . . . . 6247 1 946 . 1 1 73 73 LEU N N 15 127.931 0.044 . . . . . . . . . . 6247 1 947 . 1 1 73 73 LEU H H 1 9.050 0.005 . . . . . . . . . . 6247 1 948 . 1 1 73 73 LEU CA C 13 54.250 0.017 . . . . . . . . . . 6247 1 949 . 1 1 73 73 LEU HA H 1 4.674 0.001 . . . . . . . . . . 6247 1 950 . 1 1 73 73 LEU CB C 13 43.305 0.080 . . . . . . . . . . 6247 1 951 . 1 1 73 73 LEU HB2 H 1 1.372 0.006 . . . . . . . . . . 6247 1 952 . 1 1 73 73 LEU HB3 H 1 1.838 0.005 . . . . . . . . . . 6247 1 953 . 1 1 73 73 LEU CG C 13 28.378 0.090 . . . . . . . . . . 6247 1 954 . 1 1 73 73 LEU HG H 1 1.628 0.009 . . . . . . . . . . 6247 1 955 . 1 1 73 73 LEU HD11 H 1 0.811 0.008 . . . . . . . . . . 6247 1 956 . 1 1 73 73 LEU HD12 H 1 0.811 0.008 . . . . . . . . . . 6247 1 957 . 1 1 73 73 LEU HD13 H 1 0.811 0.008 . . . . . . . . . . 6247 1 958 . 1 1 73 73 LEU HD21 H 1 0.823 0.006 . . . . . . . . . . 6247 1 959 . 1 1 73 73 LEU HD22 H 1 0.823 0.006 . . . . . . . . . . 6247 1 960 . 1 1 73 73 LEU HD23 H 1 0.823 0.006 . . . . . . . . . . 6247 1 961 . 1 1 73 73 LEU CD1 C 13 25.143 0.122 . . . . . . . . . . 6247 1 962 . 1 1 73 73 LEU CD2 C 13 24.536 0.342 . . . . . . . . . . 6247 1 963 . 1 1 73 73 LEU C C 13 175.236 0.011 . . . . . . . . . . 6247 1 964 . 1 1 74 74 SER N N 15 120.529 0.038 . . . . . . . . . . 6247 1 965 . 1 1 74 74 SER H H 1 8.023 0.004 . . . . . . . . . . 6247 1 966 . 1 1 74 74 SER CA C 13 59.324 0.011 . . . . . . . . . . 6247 1 967 . 1 1 74 74 SER HA H 1 4.604 0.006 . . . . . . . . . . 6247 1 968 . 1 1 74 74 SER CB C 13 65.427 0.078 . . . . . . . . . . 6247 1 969 . 1 1 74 74 SER HB2 H 1 3.874 0.006 . . . . . . . . . . 6247 1 970 . 1 1 74 74 SER HB3 H 1 3.943 0.005 . . . . . . . . . . 6247 1 971 . 1 1 74 74 SER C C 13 178.752 0.000 . . . . . . . . . . 6247 1 stop_ save_