data_5591 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5591 _Entry.Title ; Sequence specific assignment of part of the myosin binding site of myosin binding protein C ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-11-12 _Entry.Accession_date 2002-11-18 _Entry.Last_release_date 2003-05-19 _Entry.Original_release_date 2003-05-19 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Abdessamad Ababou . . . 5591 2 Mathias Gautel . . . 5591 3 Mark Pfuhl . . . 5591 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5591 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 368 5591 '15N chemical shifts' 100 5591 '1H chemical shifts' 529 5591 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 . . 2003-05-19 2002-11-12 original author . 5591 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5591 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Sequence specific assignment of part of the myosin binding site of myosin binding protein C ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Abdessamad Ababou . . . 5591 1 2 Mathias Gautel . . . 5591 1 3 Mark Pfuhl . . . 5591 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_cC2 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_cC2 _Assembly.Entry_ID 5591 _Assembly.ID 1 _Assembly.Name 'cC2 domain' _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 'all free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5591 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 'cC2 domain' 1 $cC2_domain . . . native . . . . . 5591 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 . swissprot Q14896 . . . . . ; The domain cC2 as characterised by NMR comprises residues 358-449 of human cardiax myosin binding protein C. It has the residues mhhhhhhssm attached as a his-tag to aid purification. ; 5591 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID cC2 abbreviation 5591 1 'cC2 domain' system 5591 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'muscle assembly and regulation' 5591 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_cC2_domain _Entity.Sf_category entity _Entity.Sf_framecode cC2_domain _Entity.Entry_ID 5591 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name cC2 _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 ; MHHHHHHSSMDEKKSTAFQK KLEPAYQVSKGHKIRLTVEL ADHDAEVKWLKNGQEIQMSG SKYIFESIGAKRTLTISQCS LADDAAYQCVVGGEKCSTEL FVKE ; _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 104 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 1PD6 . "The Nmr Structure Of Domain C2 Of Human Cardiac Myosin Binding Protein C" . . . . . 100.00 104 100.00 100.00 1.17e-69 . . . . 5591 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID cC2 abbreviation 5591 1 cC2 common 5591 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 1 198 MET . 5591 1 2 199 HIS . 5591 1 3 200 HIS . 5591 1 4 201 HIS . 5591 1 5 202 HIS . 5591 1 6 203 HIS . 5591 1 7 204 HIS . 5591 1 8 205 SER . 5591 1 9 206 SER . 5591 1 10 207 MET . 5591 1 11 208 ASP . 5591 1 12 209 GLU . 5591 1 13 210 LYS . 5591 1 14 211 LYS . 5591 1 15 212 SER . 5591 1 16 213 THR . 5591 1 17 214 ALA . 5591 1 18 215 PHE . 5591 1 19 216 GLN . 5591 1 20 217 LYS . 5591 1 21 218 LYS . 5591 1 22 219 LEU . 5591 1 23 220 GLU . 5591 1 24 221 PRO . 5591 1 25 222 ALA . 5591 1 26 223 TYR . 5591 1 27 224 GLN . 5591 1 28 225 VAL . 5591 1 29 226 SER . 5591 1 30 227 LYS . 5591 1 31 228 GLY . 5591 1 32 229 HIS . 5591 1 33 230 LYS . 5591 1 34 231 ILE . 5591 1 35 232 ARG . 5591 1 36 233 LEU . 5591 1 37 234 THR . 5591 1 38 235 VAL . 5591 1 39 236 GLU . 5591 1 40 237 LEU . 5591 1 41 238 ALA . 5591 1 42 239 ASP . 5591 1 43 240 HIS . 5591 1 44 241 ASP . 5591 1 45 242 ALA . 5591 1 46 243 GLU . 5591 1 47 244 VAL . 5591 1 48 245 LYS . 5591 1 49 246 TRP . 5591 1 50 247 LEU . 5591 1 51 248 LYS . 5591 1 52 249 ASN . 5591 1 53 250 GLY . 5591 1 54 251 GLN . 5591 1 55 252 GLU . 5591 1 56 253 ILE . 5591 1 57 254 GLN . 5591 1 58 255 MET . 5591 1 59 256 SER . 5591 1 60 257 GLY . 5591 1 61 258 SER . 5591 1 62 259 LYS . 5591 1 63 260 TYR . 5591 1 64 261 ILE . 5591 1 65 262 PHE . 5591 1 66 263 GLU . 5591 1 67 264 SER . 5591 1 68 265 ILE . 5591 1 69 266 GLY . 5591 1 70 267 ALA . 5591 1 71 268 LYS . 5591 1 72 269 ARG . 5591 1 73 270 THR . 5591 1 74 271 LEU . 5591 1 75 272 THR . 5591 1 76 273 ILE . 5591 1 77 274 SER . 5591 1 78 275 GLN . 5591 1 79 276 CYS . 5591 1 80 277 SER . 5591 1 81 278 LEU . 5591 1 82 279 ALA . 5591 1 83 280 ASP . 5591 1 84 281 ASP . 5591 1 85 282 ALA . 5591 1 86 283 ALA . 5591 1 87 284 TYR . 5591 1 88 285 GLN . 5591 1 89 286 CYS . 5591 1 90 287 VAL . 5591 1 91 288 VAL . 5591 1 92 289 GLY . 5591 1 93 290 GLY . 5591 1 94 291 GLU . 5591 1 95 292 LYS . 5591 1 96 293 CYS . 5591 1 97 294 SER . 5591 1 98 295 THR . 5591 1 99 296 GLU . 5591 1 100 297 LEU . 5591 1 101 298 PHE . 5591 1 102 299 VAL . 5591 1 103 300 LYS . 5591 1 104 301 GLU . 5591 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 5591 1 . HIS 2 2 5591 1 . HIS 3 3 5591 1 . HIS 4 4 5591 1 . HIS 5 5 5591 1 . HIS 6 6 5591 1 . HIS 7 7 5591 1 . SER 8 8 5591 1 . SER 9 9 5591 1 . MET 10 10 5591 1 . ASP 11 11 5591 1 . GLU 12 12 5591 1 . LYS 13 13 5591 1 . LYS 14 14 5591 1 . SER 15 15 5591 1 . THR 16 16 5591 1 . ALA 17 17 5591 1 . PHE 18 18 5591 1 . GLN 19 19 5591 1 . LYS 20 20 5591 1 . LYS 21 21 5591 1 . LEU 22 22 5591 1 . GLU 23 23 5591 1 . PRO 24 24 5591 1 . ALA 25 25 5591 1 . TYR 26 26 5591 1 . GLN 27 27 5591 1 . VAL 28 28 5591 1 . SER 29 29 5591 1 . LYS 30 30 5591 1 . GLY 31 31 5591 1 . HIS 32 32 5591 1 . LYS 33 33 5591 1 . ILE 34 34 5591 1 . ARG 35 35 5591 1 . LEU 36 36 5591 1 . THR 37 37 5591 1 . VAL 38 38 5591 1 . GLU 39 39 5591 1 . LEU 40 40 5591 1 . ALA 41 41 5591 1 . ASP 42 42 5591 1 . HIS 43 43 5591 1 . ASP 44 44 5591 1 . ALA 45 45 5591 1 . GLU 46 46 5591 1 . VAL 47 47 5591 1 . LYS 48 48 5591 1 . TRP 49 49 5591 1 . LEU 50 50 5591 1 . LYS 51 51 5591 1 . ASN 52 52 5591 1 . GLY 53 53 5591 1 . GLN 54 54 5591 1 . GLU 55 55 5591 1 . ILE 56 56 5591 1 . GLN 57 57 5591 1 . MET 58 58 5591 1 . SER 59 59 5591 1 . GLY 60 60 5591 1 . SER 61 61 5591 1 . LYS 62 62 5591 1 . TYR 63 63 5591 1 . ILE 64 64 5591 1 . PHE 65 65 5591 1 . GLU 66 66 5591 1 . SER 67 67 5591 1 . ILE 68 68 5591 1 . GLY 69 69 5591 1 . ALA 70 70 5591 1 . LYS 71 71 5591 1 . ARG 72 72 5591 1 . THR 73 73 5591 1 . LEU 74 74 5591 1 . THR 75 75 5591 1 . ILE 76 76 5591 1 . SER 77 77 5591 1 . GLN 78 78 5591 1 . CYS 79 79 5591 1 . SER 80 80 5591 1 . LEU 81 81 5591 1 . ALA 82 82 5591 1 . ASP 83 83 5591 1 . ASP 84 84 5591 1 . ALA 85 85 5591 1 . ALA 86 86 5591 1 . TYR 87 87 5591 1 . GLN 88 88 5591 1 . CYS 89 89 5591 1 . VAL 90 90 5591 1 . VAL 91 91 5591 1 . GLY 92 92 5591 1 . GLY 93 93 5591 1 . GLU 94 94 5591 1 . LYS 95 95 5591 1 . CYS 96 96 5591 1 . SER 97 97 5591 1 . THR 98 98 5591 1 . GLU 99 99 5591 1 . LEU 100 100 5591 1 . PHE 101 101 5591 1 . VAL 102 102 5591 1 . LYS 103 103 5591 1 . GLU 104 104 5591 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 5591 _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 $cC2_domain . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . heart muscle . . . . . . . sarcomere . pET-8a . MYBPC3 . . . . 5591 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 5591 _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 $cC2_domain . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 5591 _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 cC2 . . . 1 $cC2_domain . . 0.75 . . mM . . . . 5591 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_set_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_set_1 _Sample_condition_list.Entry_ID 5591 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.1 0.02 M 5591 1 pH* 7.3 0.1 n/a 5591 1 temperature 298.0 0.2 K 5591 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5591 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer BRUKER _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5591 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer BRUKER AVANCE . 600 . . . 5591 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 5591 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 2 '2D 1H-13C HSQC' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 3 '2D 1H-CO HCCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 4 '2D 1H-CO HCCO-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 5 '3D 1H-1H-15N NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 6 '3D 1H-1H-15N TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 7 '3D 13C-1H-1H NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 8 '3D 1H-13C-1H HCCH-TOCSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 9 '3D 1H-13C-1H HCCH-COSY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 10 '3D CBCANH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 11 '3D CBCA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 12 '3D HBHACBCANH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 13 '3D HBHACBCA(CO)NH' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 14 '3D HNCO' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 15 '3D 13C-1H-1H TOCSY Aromatics' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 1 16 '3D 13C-1H-1H NOESY Aromatics' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5591 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 5591 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name '2D 1H-15N HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name '2D 1H-13C HSQC' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name '2D 1H-CO HCCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name '2D 1H-CO HCCO-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name '3D 1H-1H-15N NOESY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name '3D 1H-1H-15N TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_7 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_7 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 7 _NMR_spec_expt.Name '3D 13C-1H-1H 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_8 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_8 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 8 _NMR_spec_expt.Name '3D 1H-13C-1H HCCH-TOCSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_9 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_9 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 9 _NMR_spec_expt.Name '3D 1H-13C-1H HCCH-COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_10 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_10 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 10 _NMR_spec_expt.Name '3D CBCANH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_11 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_11 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 11 _NMR_spec_expt.Name '3D CBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_12 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_12 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 12 _NMR_spec_expt.Name '3D HBHACBCANH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_13 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_13 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 13 _NMR_spec_expt.Name '3D HBHACBCA(CO)NH' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_14 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_14 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 14 _NMR_spec_expt.Name '3D HNCO' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_15 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_15 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 15 _NMR_spec_expt.Name '3D 13C-1H-1H TOCSY Aromatics' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_16 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_16 _NMR_spec_expt.Entry_ID 5591 _NMR_spec_expt.ID 16 _NMR_spec_expt.Name '3D 13C-1H-1H NOESY Aromatics' _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 5591 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.251449530 . . . . . . . . . 5591 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1.0 . . . . . . . . . 5591 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 external indirect 0.101329118 . . . . . . . . . 5591 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 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift _Assigned_chem_shift_list.Entry_ID 5591 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_set_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 . 5591 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 10 10 MET C C 13 177.675 0.050 . 1 . . . . 207 . . . 5591 1 2 . 1 1 11 11 ASP N N 15 122.356 0.050 . 1 . . . . 208 . . . 5591 1 3 . 1 1 11 11 ASP H H 1 8.309 0.005 . 1 . . . . 208 . . . 5591 1 4 . 1 1 11 11 ASP CA C 13 54.755 0.050 . 1 . . . . 208 . . . 5591 1 5 . 1 1 11 11 ASP HA H 1 4.602 0.005 . 1 . . . . 208 . . . 5591 1 6 . 1 1 11 11 ASP C C 13 176.728 0.050 . 1 . . . . 208 . . . 5591 1 7 . 1 1 11 11 ASP CB C 13 41.460 0.050 . 1 . . . . 208 . . . 5591 1 8 . 1 1 11 11 ASP HB2 H 1 2.713 0.005 . 2 . . . . 208 . . . 5591 1 9 . 1 1 11 11 ASP HB3 H 1 2.586 0.005 . 2 . . . . 208 . . . 5591 1 10 . 1 1 12 12 GLU N N 15 121.453 0.050 . 1 . . . . 209 . . . 5591 1 11 . 1 1 12 12 GLU H H 1 8.239 0.005 . 1 . . . . 209 . . . 5591 1 12 . 1 1 12 12 GLU CA C 13 57.058 0.050 . 1 . . . . 209 . . . 5591 1 13 . 1 1 12 12 GLU HA H 1 4.217 0.005 . 1 . . . . 209 . . . 5591 1 14 . 1 1 12 12 GLU C C 13 176.617 0.050 . 1 . . . . 209 . . . 5591 1 15 . 1 1 12 12 GLU CB C 13 30.330 0.050 . 1 . . . . 209 . . . 5591 1 16 . 1 1 12 12 GLU HB2 H 1 2.047 0.005 . 2 . . . . 209 . . . 5591 1 17 . 1 1 12 12 GLU HB3 H 1 1.948 0.005 . 2 . . . . 209 . . . 5591 1 18 . 1 1 12 12 GLU CG C 13 37.118 0.050 . 1 . . . . 209 . . . 5591 1 19 . 1 1 12 12 GLU HG2 H 1 2.266 0.005 . 2 . . . . 209 . . . 5591 1 20 . 1 1 12 12 GLU HG3 H 1 2.231 0.005 . 2 . . . . 209 . . . 5591 1 21 . 1 1 12 12 GLU CD C 13 180.969 0.050 . 1 . . . . 209 . . . 5591 1 22 . 1 1 13 13 LYS N N 15 122.545 0.050 . 1 . . . . 210 . . . 5591 1 23 . 1 1 13 13 LYS H H 1 8.301 0.005 . 1 . . . . 210 . . . 5591 1 24 . 1 1 13 13 LYS CA C 13 56.543 0.050 . 1 . . . . 210 . . . 5591 1 25 . 1 1 13 13 LYS HA H 1 4.285 0.005 . 1 . . . . 210 . . . 5591 1 26 . 1 1 13 13 LYS C C 13 176.631 0.050 . 1 . . . . 210 . . . 5591 1 27 . 1 1 13 13 LYS CB C 13 32.918 0.050 . 1 . . . . 210 . . . 5591 1 28 . 1 1 14 14 LYS N N 15 122.953 0.050 . 1 . . . . 211 . . . 5591 1 29 . 1 1 14 14 LYS H H 1 8.273 0.005 . 1 . . . . 211 . . . 5591 1 30 . 1 1 14 14 LYS CA C 13 56.372 0.050 . 1 . . . . 211 . . . 5591 1 31 . 1 1 14 14 LYS HA H 1 4.340 0.005 . 1 . . . . 211 . . . 5591 1 32 . 1 1 14 14 LYS C C 13 176.599 0.050 . 1 . . . . 211 . . . 5591 1 33 . 1 1 14 14 LYS CB C 13 33.177 0.050 . 1 . . . . 211 . . . 5591 1 34 . 1 1 14 14 LYS HB2 H 1 1.827 0.005 . 2 . . . . 211 . . . 5591 1 35 . 1 1 14 14 LYS HB3 H 1 1.746 0.005 . 2 . . . . 211 . . . 5591 1 36 . 1 1 14 14 LYS CE C 13 42.674 0.050 . 1 . . . . 211 . . . 5591 1 37 . 1 1 14 14 LYS HG2 H 1 1.408 0.005 . 1 . . . . 211 . . . 5591 1 38 . 1 1 14 14 LYS HD2 H 1 1.649 0.005 . 1 . . . . 211 . . . 5591 1 39 . 1 1 14 14 LYS HE2 H 1 2.983 0.005 . 1 . . . . 211 . . . 5591 1 40 . 1 1 15 15 SER N N 15 117.903 0.050 . 1 . . . . 212 . . . 5591 1 41 . 1 1 15 15 SER H H 1 8.422 0.005 . 1 . . . . 212 . . . 5591 1 42 . 1 1 15 15 SER CA C 13 58.254 0.050 . 1 . . . . 212 . . . 5591 1 43 . 1 1 15 15 SER HA H 1 4.545 0.005 . 1 . . . . 212 . . . 5591 1 44 . 1 1 15 15 SER C C 13 177.641 0.050 . 1 . . . . 212 . . . 5591 1 45 . 1 1 15 15 SER CB C 13 64.206 0.050 . 1 . . . . 212 . . . 5591 1 46 . 1 1 15 15 SER HB2 H 1 3.890 0.005 . 1 . . . . 212 . . . 5591 1 47 . 1 1 16 16 THR N N 15 117.346 0.050 . 1 . . . . 213 . . . 5591 1 48 . 1 1 16 16 THR H H 1 8.335 0.005 . 1 . . . . 213 . . . 5591 1 49 . 1 1 16 16 THR CA C 13 61.121 0.050 . 1 . . . . 213 . . . 5591 1 50 . 1 1 16 16 THR HA H 1 4.666 0.005 . 1 . . . . 213 . . . 5591 1 51 . 1 1 16 16 THR C C 13 177.919 0.050 . 1 . . . . 213 . . . 5591 1 52 . 1 1 16 16 THR CB C 13 69.690 0.050 . 1 . . . . 213 . . . 5591 1 53 . 1 1 16 16 THR HB H 1 4.332 0.005 . 1 . . . . 213 . . . 5591 1 54 . 1 1 16 16 THR CG2 C 13 20.846 0.050 . 1 . . . . 213 . . . 5591 1 55 . 1 1 16 16 THR HG21 H 1 1.170 0.005 . 1 . . . . 213 . . . 5591 1 56 . 1 1 16 16 THR HG22 H 1 1.170 0.005 . 1 . . . . 213 . . . 5591 1 57 . 1 1 16 16 THR HG23 H 1 1.170 0.005 . 1 . . . . 213 . . . 5591 1 58 . 1 1 17 17 ALA N N 15 126.686 0.050 . 1 . . . . 214 . . . 5591 1 59 . 1 1 17 17 ALA H H 1 9.198 0.005 . 1 . . . . 214 . . . 5591 1 60 . 1 1 17 17 ALA CA C 13 53.435 0.050 . 1 . . . . 214 . . . 5591 1 61 . 1 1 17 17 ALA HA H 1 4.086 0.005 . 1 . . . . 214 . . . 5591 1 62 . 1 1 17 17 ALA C C 13 175.637 0.050 . 1 . . . . 214 . . . 5591 1 63 . 1 1 17 17 ALA CB C 13 19.976 0.050 . 1 . . . . 214 . . . 5591 1 64 . 1 1 17 17 ALA HB1 H 1 0.874 0.005 . 1 . . . . 214 . . . 5591 1 65 . 1 1 17 17 ALA HB2 H 1 0.874 0.005 . 1 . . . . 214 . . . 5591 1 66 . 1 1 17 17 ALA HB3 H 1 0.874 0.005 . 1 . . . . 214 . . . 5591 1 67 . 1 1 18 18 PHE N N 15 116.216 0.050 . 1 . . . . 215 . . . 5591 1 68 . 1 1 18 18 PHE H H 1 8.363 0.005 . 1 . . . . 215 . . . 5591 1 69 . 1 1 18 18 PHE CA C 13 57.871 0.050 . 1 . . . . 215 . . . 5591 1 70 . 1 1 18 18 PHE HA H 1 4.694 0.005 . 1 . . . . 215 . . . 5591 1 71 . 1 1 18 18 PHE C C 13 177.144 0.050 . 1 . . . . 215 . . . 5591 1 72 . 1 1 18 18 PHE CB C 13 40.684 0.050 . 1 . . . . 215 . . . 5591 1 73 . 1 1 18 18 PHE HB2 H 1 2.806 0.005 . 2 . . . . 215 . . . 5591 1 74 . 1 1 18 18 PHE HB3 H 1 2.584 0.005 . 2 . . . . 215 . . . 5591 1 75 . 1 1 18 18 PHE CD1 C 13 132.132 0.050 . 1 . . . . 215 . . . 5591 1 76 . 1 1 18 18 PHE HD1 H 1 7.347 0.005 . 2 . . . . 215 . . . 5591 1 77 . 1 1 18 18 PHE CD2 C 13 132.135 0.050 . 1 . . . . 215 . . . 5591 1 78 . 1 1 18 18 PHE HD2 H 1 7.296 0.005 . 2 . . . . 215 . . . 5591 1 79 . 1 1 19 19 GLN N N 15 125.201 0.050 . 1 . . . . 216 . . . 5591 1 80 . 1 1 19 19 GLN H H 1 8.692 0.005 . 1 . . . . 216 . . . 5591 1 81 . 1 1 19 19 GLN CA C 13 57.723 0.050 . 1 . . . . 216 . . . 5591 1 82 . 1 1 19 19 GLN HA H 1 4.308 0.005 . 1 . . . . 216 . . . 5591 1 83 . 1 1 19 19 GLN C C 13 176.632 0.050 . 1 . . . . 216 . . . 5591 1 84 . 1 1 19 19 GLN CB C 13 29.840 0.050 . 1 . . . . 216 . . . 5591 1 85 . 1 1 19 19 GLN HB2 H 1 1.734 0.005 . 2 . . . . 216 . . . 5591 1 86 . 1 1 19 19 GLN HB3 H 1 1.647 0.005 . 2 . . . . 216 . . . 5591 1 87 . 1 1 19 19 GLN CG C 13 34.213 0.050 . 1 . . . . 216 . . . 5591 1 88 . 1 1 19 19 GLN CD C 13 175.158 0.050 . 1 . . . . 216 . . . 5591 1 89 . 1 1 19 19 GLN NE2 N 15 112.194 0.050 . 1 . . . . 216 . . . 5591 1 90 . 1 1 19 19 GLN HE21 H 1 7.593 0.005 . 1 . . . . 216 . . . 5591 1 91 . 1 1 19 19 GLN HE22 H 1 6.846 0.005 . 1 . . . . 216 . . . 5591 1 92 . 1 1 19 19 GLN HG2 H 1 2.204 0.005 . 1 . . . . 216 . . . 5591 1 93 . 1 1 20 20 LYS N N 15 118.677 0.050 . 1 . . . . 217 . . . 5591 1 94 . 1 1 20 20 LYS H H 1 8.250 0.005 . 1 . . . . 217 . . . 5591 1 95 . 1 1 20 20 LYS CA C 13 56.912 0.050 . 1 . . . . 217 . . . 5591 1 96 . 1 1 20 20 LYS HA H 1 4.545 0.005 . 1 . . . . 217 . . . 5591 1 97 . 1 1 20 20 LYS C C 13 177.049 0.050 . 1 . . . . 217 . . . 5591 1 98 . 1 1 20 20 LYS CB C 13 36.024 0.050 . 1 . . . . 217 . . . 5591 1 99 . 1 1 20 20 LYS CG C 13 25.090 0.050 . 1 . . . . 217 . . . 5591 1 100 . 1 1 20 20 LYS CD C 13 29.727 0.050 . 1 . . . . 217 . . . 5591 1 101 . 1 1 20 20 LYS CE C 13 42.506 0.050 . 1 . . . . 217 . . . 5591 1 102 . 1 1 20 20 LYS HB2 H 1 1.709 0.005 . 1 . . . . 217 . . . 5591 1 103 . 1 1 20 20 LYS HG2 H 1 1.495 0.005 . 1 . . . . 217 . . . 5591 1 104 . 1 1 20 20 LYS HD2 H 1 1.511 0.005 . 1 . . . . 217 . . . 5591 1 105 . 1 1 20 20 LYS HE2 H 1 3.007 0.005 . 1 . . . . 217 . . . 5591 1 106 . 1 1 21 21 LYS N N 15 124.118 0.050 . 1 . . . . 218 . . . 5591 1 107 . 1 1 21 21 LYS H H 1 8.662 0.005 . 1 . . . . 218 . . . 5591 1 108 . 1 1 21 21 LYS CA C 13 55.775 0.050 . 1 . . . . 218 . . . 5591 1 109 . 1 1 21 21 LYS HA H 1 4.088 0.005 . 1 . . . . 218 . . . 5591 1 110 . 1 1 21 21 LYS C C 13 176.885 0.050 . 1 . . . . 218 . . . 5591 1 111 . 1 1 21 21 LYS CB C 13 34.989 0.050 . 1 . . . . 218 . . . 5591 1 112 . 1 1 21 21 LYS CG C 13 26.093 0.050 . 1 . . . . 218 . . . 5591 1 113 . 1 1 21 21 LYS CD C 13 30.320 0.050 . 1 . . . . 218 . . . 5591 1 114 . 1 1 21 21 LYS CE C 13 42.706 0.050 . 1 . . . . 218 . . . 5591 1 115 . 1 1 21 21 LYS HB2 H 1 1.691 0.005 . 1 . . . . 218 . . . 5591 1 116 . 1 1 21 21 LYS HG2 H 1 0.866 0.005 . 1 . . . . 218 . . . 5591 1 117 . 1 1 21 21 LYS HE2 H 1 3.026 0.005 . 1 . . . . 218 . . . 5591 1 118 . 1 1 22 22 LEU H H 1 6.341 0.005 . 1 . . . . 219 . . . 5591 1 119 . 1 1 22 22 LEU CA C 13 55.754 0.050 . 1 . . . . 219 . . . 5591 1 120 . 1 1 22 22 LEU HA H 1 4.382 0.005 . 1 . . . . 219 . . . 5591 1 121 . 1 1 22 22 LEU C C 13 175.565 0.050 . 1 . . . . 219 . . . 5591 1 122 . 1 1 22 22 LEU CB C 13 43.531 0.050 . 1 . . . . 219 . . . 5591 1 123 . 1 1 22 22 LEU HB2 H 1 1.864 0.005 . 2 . . . . 219 . . . 5591 1 124 . 1 1 22 22 LEU HB3 H 1 1.435 0.005 . 2 . . . . 219 . . . 5591 1 125 . 1 1 23 23 GLU N N 15 121.843 0.050 . 1 . . . . 220 . . . 5591 1 126 . 1 1 23 23 GLU H H 1 8.346 0.005 . 1 . . . . 220 . . . 5591 1 127 . 1 1 23 23 GLU CA C 13 55.864 0.050 . 1 . . . . 220 . . . 5591 1 128 . 1 1 23 23 GLU HA H 1 4.393 0.005 . 1 . . . . 220 . . . 5591 1 129 . 1 1 23 23 GLU CB C 13 28.259 0.050 . 1 . . . . 220 . . . 5591 1 130 . 1 1 23 23 GLU HB2 H 1 1.948 0.005 . 2 . . . . 220 . . . 5591 1 131 . 1 1 23 23 GLU CG C 13 36.383 0.050 . 1 . . . . 220 . . . 5591 1 132 . 1 1 23 23 GLU CD C 13 180.475 0.050 . 1 . . . . 220 . . . 5591 1 133 . 1 1 23 23 GLU HB3 H 1 1.957 0.005 . 1 . . . . 220 . . . 5591 1 134 . 1 1 23 23 GLU HG2 H 1 2.381 0.005 . 1 . . . . 220 . . . 5591 1 135 . 1 1 24 24 PRO CA C 13 65.119 0.050 . 1 . . . . 221 . . . 5591 1 136 . 1 1 24 24 PRO HA H 1 4.441 0.005 . 1 . . . . 221 . . . 5591 1 137 . 1 1 24 24 PRO C C 13 176.873 0.050 . 1 . . . . 221 . . . 5591 1 138 . 1 1 24 24 PRO CB C 13 31.883 0.050 . 1 . . . . 221 . . . 5591 1 139 . 1 1 24 24 PRO HB2 H 1 1.962 0.005 . 2 . . . . 221 . . . 5591 1 140 . 1 1 24 24 PRO HB3 H 1 2.388 0.005 . 2 . . . . 221 . . . 5591 1 141 . 1 1 24 24 PRO CG C 13 32.317 0.050 . 1 . . . . 221 . . . 5591 1 142 . 1 1 24 24 PRO CD C 13 50.290 0.050 . 1 . . . . 221 . . . 5591 1 143 . 1 1 24 24 PRO HD2 H 1 3.819 0.005 . 2 . . . . 221 . . . 5591 1 144 . 1 1 24 24 PRO HD3 H 1 3.754 0.005 . 2 . . . . 221 . . . 5591 1 145 . 1 1 24 24 PRO HG2 H 1 2.391 0.005 . 1 . . . . 221 . . . 5591 1 146 . 1 1 25 25 ALA N N 15 116.420 0.050 . 1 . . . . 222 . . . 5591 1 147 . 1 1 25 25 ALA H H 1 6.967 0.005 . 1 . . . . 222 . . . 5591 1 148 . 1 1 25 25 ALA CA C 13 51.729 0.050 . 1 . . . . 222 . . . 5591 1 149 . 1 1 25 25 ALA HA H 1 5.353 0.005 . 1 . . . . 222 . . . 5591 1 150 . 1 1 25 25 ALA C C 13 177.049 0.050 . 1 . . . . 222 . . . 5591 1 151 . 1 1 25 25 ALA CB C 13 22.564 0.050 . 1 . . . . 222 . . . 5591 1 152 . 1 1 25 25 ALA HB1 H 1 1.445 0.005 . 1 . . . . 222 . . . 5591 1 153 . 1 1 25 25 ALA HB2 H 1 1.445 0.005 . 1 . . . . 222 . . . 5591 1 154 . 1 1 25 25 ALA HB3 H 1 1.445 0.005 . 1 . . . . 222 . . . 5591 1 155 . 1 1 26 26 TYR N N 15 118.448 0.050 . 1 . . . . 223 . . . 5591 1 156 . 1 1 26 26 TYR H H 1 8.904 0.005 . 1 . . . . 223 . . . 5591 1 157 . 1 1 26 26 TYR CA C 13 57.492 0.050 . 1 . . . . 223 . . . 5591 1 158 . 1 1 26 26 TYR HA H 1 4.648 0.005 . 1 . . . . 223 . . . 5591 1 159 . 1 1 26 26 TYR C C 13 177.878 0.050 . 1 . . . . 223 . . . 5591 1 160 . 1 1 26 26 TYR CB C 13 43.531 0.050 . 1 . . . . 223 . . . 5591 1 161 . 1 1 26 26 TYR HB2 H 1 2.787 0.005 . 2 . . . . 223 . . . 5591 1 162 . 1 1 26 26 TYR HB3 H 1 2.504 0.005 . 2 . . . . 223 . . . 5591 1 163 . 1 1 26 26 TYR CD1 C 13 134.147 0.050 . 1 . . . . 223 . . . 5591 1 164 . 1 1 26 26 TYR HD1 H 1 7.239 0.005 . 1 . . . . 223 . . . 5591 1 165 . 1 1 26 26 TYR CE1 C 13 118.933 0.050 . 1 . . . . 223 . . . 5591 1 166 . 1 1 26 26 TYR HE1 H 1 6.912 0.005 . 1 . . . . 223 . . . 5591 1 167 . 1 1 27 27 GLN N N 15 119.643 0.050 . 1 . . . . 224 . . . 5591 1 168 . 1 1 27 27 GLN H H 1 8.629 0.005 . 1 . . . . 224 . . . 5591 1 169 . 1 1 27 27 GLN CA C 13 54.460 0.050 . 1 . . . . 224 . . . 5591 1 170 . 1 1 27 27 GLN HA H 1 5.733 0.005 . 1 . . . . 224 . . . 5591 1 171 . 1 1 27 27 GLN C C 13 177.884 0.050 . 1 . . . . 224 . . . 5591 1 172 . 1 1 27 27 GLN CB C 13 32.145 0.050 . 1 . . . . 224 . . . 5591 1 173 . 1 1 27 27 GLN CG C 13 34.570 0.050 . 1 . . . . 224 . . . 5591 1 174 . 1 1 27 27 GLN CD C 13 174.781 0.050 . 1 . . . . 224 . . . 5591 1 175 . 1 1 27 27 GLN NE2 N 15 111.567 0.050 . 1 . . . . 224 . . . 5591 1 176 . 1 1 27 27 GLN HE21 H 1 7.364 0.005 . 1 . . . . 224 . . . 5591 1 177 . 1 1 27 27 GLN HE22 H 1 6.725 0.005 . 1 . . . . 224 . . . 5591 1 178 . 1 1 27 27 GLN HB2 H 1 2.022 0.005 . 1 . . . . 224 . . . 5591 1 179 . 1 1 27 27 GLN HG2 H 1 2.309 0.005 . 1 . . . . 224 . . . 5591 1 180 . 1 1 28 28 VAL N N 15 122.264 0.050 . 1 . . . . 225 . . . 5591 1 181 . 1 1 28 28 VAL H H 1 8.669 0.005 . 1 . . . . 225 . . . 5591 1 182 . 1 1 28 28 VAL CA C 13 59.487 0.050 . 1 . . . . 225 . . . 5591 1 183 . 1 1 28 28 VAL HA H 1 4.544 0.005 . 1 . . . . 225 . . . 5591 1 184 . 1 1 28 28 VAL C C 13 178.726 0.050 . 1 . . . . 225 . . . 5591 1 185 . 1 1 28 28 VAL CB C 13 36.312 0.050 . 1 . . . . 225 . . . 5591 1 186 . 1 1 28 28 VAL HB H 1 1.843 0.005 . 1 . . . . 225 . . . 5591 1 187 . 1 1 28 28 VAL CG1 C 13 21.867 0.050 . 2 . . . . 225 . . . 5591 1 188 . 1 1 28 28 VAL HG11 H 1 1.072 0.005 . 2 . . . . 225 . . . 5591 1 189 . 1 1 28 28 VAL HG12 H 1 1.072 0.005 . 2 . . . . 225 . . . 5591 1 190 . 1 1 28 28 VAL HG13 H 1 1.072 0.005 . 2 . . . . 225 . . . 5591 1 191 . 1 1 28 28 VAL CG2 C 13 21.050 0.050 . 2 . . . . 225 . . . 5591 1 192 . 1 1 28 28 VAL HG21 H 1 0.860 0.005 . 2 . . . . 225 . . . 5591 1 193 . 1 1 28 28 VAL HG22 H 1 0.860 0.005 . 2 . . . . 225 . . . 5591 1 194 . 1 1 28 28 VAL HG23 H 1 0.860 0.005 . 2 . . . . 225 . . . 5591 1 195 . 1 1 29 29 SER N N 15 123.240 0.050 . 1 . . . . 226 . . . 5591 1 196 . 1 1 29 29 SER H H 1 8.380 0.005 . 1 . . . . 226 . . . 5591 1 197 . 1 1 29 29 SER CA C 13 59.123 0.050 . 1 . . . . 226 . . . 5591 1 198 . 1 1 29 29 SER HA H 1 4.734 0.005 . 1 . . . . 226 . . . 5591 1 199 . 1 1 29 29 SER C C 13 177.814 0.050 . 1 . . . . 226 . . . 5591 1 200 . 1 1 29 29 SER CB C 13 63.980 0.050 . 1 . . . . 226 . . . 5591 1 201 . 1 1 29 29 SER HB2 H 1 3.661 0.005 . 2 . . . . 226 . . . 5591 1 202 . 1 1 29 29 SER HB3 H 1 3.090 0.005 . 2 . . . . 226 . . . 5591 1 203 . 1 1 30 30 LYS N N 15 123.830 0.050 . 1 . . . . 227 . . . 5591 1 204 . 1 1 30 30 LYS H H 1 8.345 0.005 . 1 . . . . 227 . . . 5591 1 205 . 1 1 30 30 LYS CA C 13 58.316 0.050 . 1 . . . . 227 . . . 5591 1 206 . 1 1 30 30 LYS HA H 1 3.691 0.005 . 1 . . . . 227 . . . 5591 1 207 . 1 1 30 30 LYS C C 13 176.107 0.050 . 1 . . . . 227 . . . 5591 1 208 . 1 1 30 30 LYS CB C 13 32.918 0.050 . 1 . . . . 227 . . . 5591 1 209 . 1 1 30 30 LYS HB2 H 1 1.765 0.005 . 2 . . . . 227 . . . 5591 1 210 . 1 1 30 30 LYS HB3 H 1 1.661 0.005 . 2 . . . . 227 . . . 5591 1 211 . 1 1 30 30 LYS CE C 13 42.671 0.050 . 1 . . . . 227 . . . 5591 1 212 . 1 1 30 30 LYS HE2 H 1 2.973 0.005 . 1 . . . . 227 . . . 5591 1 213 . 1 1 31 31 GLY N N 15 114.201 0.050 . 1 . . . . 228 . . . 5591 1 214 . 1 1 31 31 GLY H H 1 9.937 0.005 . 1 . . . . 228 . . . 5591 1 215 . 1 1 31 31 GLY CA C 13 45.333 0.050 . 1 . . . . 228 . . . 5591 1 216 . 1 1 31 31 GLY HA2 H 1 4.330 0.005 . 1 . . . . 228 . . . 5591 1 217 . 1 1 31 31 GLY HA3 H 1 3.340 0.005 . 1 . . . . 228 . . . 5591 1 218 . 1 1 31 31 GLY C C 13 177.608 0.050 . 1 . . . . 228 . . . 5591 1 219 . 1 1 32 32 HIS N N 15 121.368 0.050 . 1 . . . . 229 . . . 5591 1 220 . 1 1 32 32 HIS H H 1 8.030 0.005 . 1 . . . . 229 . . . 5591 1 221 . 1 1 32 32 HIS CA C 13 55.964 0.050 . 1 . . . . 229 . . . 5591 1 222 . 1 1 32 32 HIS HA H 1 4.738 0.005 . 1 . . . . 229 . . . 5591 1 223 . 1 1 32 32 HIS C C 13 178.373 0.050 . 1 . . . . 229 . . . 5591 1 224 . 1 1 32 32 HIS CB C 13 31.883 0.050 . 1 . . . . 229 . . . 5591 1 225 . 1 1 32 32 HIS HB2 H 1 3.359 0.005 . 1 . . . . 229 . . . 5591 1 226 . 1 1 33 33 LYS N N 15 117.873 0.050 . 1 . . . . 230 . . . 5591 1 227 . 1 1 33 33 LYS H H 1 8.240 0.005 . 1 . . . . 230 . . . 5591 1 228 . 1 1 33 33 LYS CA C 13 54.442 0.050 . 1 . . . . 230 . . . 5591 1 229 . 1 1 33 33 LYS HA H 1 5.415 0.005 . 1 . . . . 230 . . . 5591 1 230 . 1 1 33 33 LYS C C 13 177.289 0.050 . 1 . . . . 230 . . . 5591 1 231 . 1 1 33 33 LYS CB C 13 35.507 0.050 . 1 . . . . 230 . . . 5591 1 232 . 1 1 33 33 LYS HB2 H 1 1.650 0.005 . 1 . . . . 230 . . . 5591 1 233 . 1 1 34 34 ILE N N 15 120.179 0.050 . 1 . . . . 231 . . . 5591 1 234 . 1 1 34 34 ILE H H 1 8.420 0.005 . 1 . . . . 231 . . . 5591 1 235 . 1 1 34 34 ILE CA C 13 57.353 0.050 . 1 . . . . 231 . . . 5591 1 236 . 1 1 34 34 ILE HA H 1 4.673 0.005 . 1 . . . . 231 . . . 5591 1 237 . 1 1 34 34 ILE C C 13 179.451 0.050 . 1 . . . . 231 . . . 5591 1 238 . 1 1 34 34 ILE CB C 13 42.496 0.050 . 1 . . . . 231 . . . 5591 1 239 . 1 1 34 34 ILE HB H 1 1.493 0.005 . 1 . . . . 231 . . . 5591 1 240 . 1 1 34 34 ILE CG1 C 13 29.387 0.050 . 1 . . . . 231 . . . 5591 1 241 . 1 1 34 34 ILE HG12 H 1 1.172 0.005 . 2 . . . . 231 . . . 5591 1 242 . 1 1 34 34 ILE HG13 H 1 0.881 0.005 . 2 . . . . 231 . . . 5591 1 243 . 1 1 34 34 ILE CG2 C 13 18.286 0.050 . 1 . . . . 231 . . . 5591 1 244 . 1 1 34 34 ILE HG21 H 1 0.610 0.005 . 1 . . . . 231 . . . 5591 1 245 . 1 1 34 34 ILE HG22 H 1 0.610 0.005 . 1 . . . . 231 . . . 5591 1 246 . 1 1 34 34 ILE HG23 H 1 0.610 0.005 . 1 . . . . 231 . . . 5591 1 247 . 1 1 34 34 ILE CD1 C 13 15.372 0.050 . 1 . . . . 231 . . . 5591 1 248 . 1 1 34 34 ILE HD11 H 1 0.987 0.005 . 1 . . . . 231 . . . 5591 1 249 . 1 1 34 34 ILE HD12 H 1 0.987 0.005 . 1 . . . . 231 . . . 5591 1 250 . 1 1 34 34 ILE HD13 H 1 0.987 0.005 . 1 . . . . 231 . . . 5591 1 251 . 1 1 35 35 ARG N N 15 125.114 0.050 . 1 . . . . 232 . . . 5591 1 252 . 1 1 35 35 ARG H H 1 7.566 0.005 . 1 . . . . 232 . . . 5591 1 253 . 1 1 35 35 ARG CA C 13 54.902 0.050 . 1 . . . . 232 . . . 5591 1 254 . 1 1 35 35 ARG HA H 1 4.689 0.005 . 1 . . . . 232 . . . 5591 1 255 . 1 1 35 35 ARG C C 13 177.658 0.050 . 1 . . . . 232 . . . 5591 1 256 . 1 1 35 35 ARG CB C 13 32.400 0.050 . 1 . . . . 232 . . . 5591 1 257 . 1 1 35 35 ARG HB2 H 1 1.516 0.005 . 2 . . . . 232 . . . 5591 1 258 . 1 1 35 35 ARG HB3 H 1 1.392 0.005 . 2 . . . . 232 . . . 5591 1 259 . 1 1 36 36 LEU N N 15 128.249 0.050 . 1 . . . . 233 . . . 5591 1 260 . 1 1 36 36 LEU H H 1 8.959 0.005 . 1 . . . . 233 . . . 5591 1 261 . 1 1 36 36 LEU CA C 13 54.609 0.050 . 1 . . . . 233 . . . 5591 1 262 . 1 1 36 36 LEU HA H 1 4.026 0.005 . 1 . . . . 233 . . . 5591 1 263 . 1 1 36 36 LEU C C 13 177.519 0.050 . 1 . . . . 233 . . . 5591 1 264 . 1 1 36 36 LEU CB C 13 42.237 0.050 . 1 . . . . 233 . . . 5591 1 265 . 1 1 36 36 LEU HB2 H 1 1.422 0.005 . 2 . . . . 233 . . . 5591 1 266 . 1 1 36 36 LEU HB3 H 1 1.131 0.005 . 2 . . . . 233 . . . 5591 1 267 . 1 1 36 36 LEU CG C 13 27.874 0.050 . 1 . . . . 233 . . . 5591 1 268 . 1 1 36 36 LEU HG H 1 0.842 0.005 . 1 . . . . 233 . . . 5591 1 269 . 1 1 36 36 LEU CD1 C 13 25.057 0.050 . 2 . . . . 233 . . . 5591 1 270 . 1 1 36 36 LEU HD11 H 1 0.058 0.005 . 2 . . . . 233 . . . 5591 1 271 . 1 1 36 36 LEU HD12 H 1 0.058 0.005 . 2 . . . . 233 . . . 5591 1 272 . 1 1 36 36 LEU HD13 H 1 0.058 0.005 . 2 . . . . 233 . . . 5591 1 273 . 1 1 36 36 LEU CD2 C 13 23.957 0.050 . 2 . . . . 233 . . . 5591 1 274 . 1 1 36 36 LEU HD21 H 1 -0.126 0.005 . 2 . . . . 233 . . . 5591 1 275 . 1 1 36 36 LEU HD22 H 1 -0.126 0.005 . 2 . . . . 233 . . . 5591 1 276 . 1 1 36 36 LEU HD23 H 1 -0.126 0.005 . 2 . . . . 233 . . . 5591 1 277 . 1 1 37 37 THR N N 15 118.154 0.050 . 1 . . . . 234 . . . 5591 1 278 . 1 1 37 37 THR H H 1 7.661 0.005 . 1 . . . . 234 . . . 5591 1 279 . 1 1 37 37 THR CA C 13 62.154 0.050 . 1 . . . . 234 . . . 5591 1 280 . 1 1 37 37 THR HA H 1 5.586 0.005 . 1 . . . . 234 . . . 5591 1 281 . 1 1 37 37 THR C C 13 177.870 0.050 . 1 . . . . 234 . . . 5591 1 282 . 1 1 37 37 THR CB C 13 72.004 0.050 . 1 . . . . 234 . . . 5591 1 283 . 1 1 37 37 THR HB H 1 3.824 0.005 . 1 . . . . 234 . . . 5591 1 284 . 1 1 37 37 THR CG2 C 13 22.948 0.050 . 1 . . . . 234 . . . 5591 1 285 . 1 1 37 37 THR HG21 H 1 1.137 0.005 . 1 . . . . 234 . . . 5591 1 286 . 1 1 37 37 THR HG22 H 1 1.137 0.005 . 1 . . . . 234 . . . 5591 1 287 . 1 1 37 37 THR HG23 H 1 1.137 0.005 . 1 . . . . 234 . . . 5591 1 288 . 1 1 38 38 VAL N N 15 117.132 0.050 . 1 . . . . 235 . . . 5591 1 289 . 1 1 38 38 VAL H H 1 8.981 0.005 . 1 . . . . 235 . . . 5591 1 290 . 1 1 38 38 VAL CA C 13 59.491 0.050 . 1 . . . . 235 . . . 5591 1 291 . 1 1 38 38 VAL HA H 1 4.641 0.005 . 1 . . . . 235 . . . 5591 1 292 . 1 1 38 38 VAL C C 13 177.646 0.050 . 1 . . . . 235 . . . 5591 1 293 . 1 1 38 38 VAL CB C 13 35.765 0.050 . 1 . . . . 235 . . . 5591 1 294 . 1 1 38 38 VAL HB H 1 2.434 0.005 . 1 . . . . 235 . . . 5591 1 295 . 1 1 38 38 VAL CG1 C 13 20.147 0.050 . 2 . . . . 235 . . . 5591 1 296 . 1 1 38 38 VAL HG11 H 1 0.952 0.005 . 2 . . . . 235 . . . 5591 1 297 . 1 1 38 38 VAL HG12 H 1 0.952 0.005 . 2 . . . . 235 . . . 5591 1 298 . 1 1 38 38 VAL HG13 H 1 0.952 0.005 . 2 . . . . 235 . . . 5591 1 299 . 1 1 38 38 VAL CG2 C 13 23.201 0.050 . 2 . . . . 235 . . . 5591 1 300 . 1 1 38 38 VAL HG21 H 1 0.816 0.005 . 2 . . . . 235 . . . 5591 1 301 . 1 1 38 38 VAL HG22 H 1 0.816 0.005 . 2 . . . . 235 . . . 5591 1 302 . 1 1 38 38 VAL HG23 H 1 0.816 0.005 . 2 . . . . 235 . . . 5591 1 303 . 1 1 39 39 GLU N N 15 118.246 0.050 . 1 . . . . 236 . . . 5591 1 304 . 1 1 39 39 GLU H H 1 8.740 0.005 . 1 . . . . 236 . . . 5591 1 305 . 1 1 39 39 GLU CA C 13 55.117 0.050 . 1 . . . . 236 . . . 5591 1 306 . 1 1 39 39 GLU HA H 1 5.148 0.005 . 1 . . . . 236 . . . 5591 1 307 . 1 1 39 39 GLU C C 13 176.627 0.050 . 1 . . . . 236 . . . 5591 1 308 . 1 1 39 39 GLU CB C 13 32.918 0.050 . 1 . . . . 236 . . . 5591 1 309 . 1 1 39 39 GLU HB2 H 1 1.891 0.005 . 2 . . . . 236 . . . 5591 1 310 . 1 1 39 39 GLU HB3 H 1 1.789 0.005 . 2 . . . . 236 . . . 5591 1 311 . 1 1 39 39 GLU CG C 13 37.019 0.050 . 1 . . . . 236 . . . 5591 1 312 . 1 1 39 39 GLU CD C 13 178.676 0.050 . 1 . . . . 236 . . . 5591 1 313 . 1 1 39 39 GLU HG2 H 1 2.059 0.005 . 1 . . . . 236 . . . 5591 1 314 . 1 1 40 40 LEU N N 15 127.521 0.050 . 1 . . . . 237 . . . 5591 1 315 . 1 1 40 40 LEU H H 1 9.400 0.005 . 1 . . . . 237 . . . 5591 1 316 . 1 1 40 40 LEU CA C 13 54.506 0.050 . 1 . . . . 237 . . . 5591 1 317 . 1 1 40 40 LEU HA H 1 4.635 0.005 . 1 . . . . 237 . . . 5591 1 318 . 1 1 40 40 LEU C C 13 176.729 0.050 . 1 . . . . 237 . . . 5591 1 319 . 1 1 40 40 LEU CB C 13 43.272 0.050 . 1 . . . . 237 . . . 5591 1 320 . 1 1 40 40 LEU HB2 H 1 1.718 0.005 . 2 . . . . 237 . . . 5591 1 321 . 1 1 40 40 LEU HB3 H 1 1.604 0.005 . 2 . . . . 237 . . . 5591 1 322 . 1 1 40 40 LEU CG C 13 27.644 0.050 . 1 . . . . 237 . . . 5591 1 323 . 1 1 40 40 LEU HG H 1 1.562 0.005 . 1 . . . . 237 . . . 5591 1 324 . 1 1 40 40 LEU CD1 C 13 26.724 0.050 . 2 . . . . 237 . . . 5591 1 325 . 1 1 40 40 LEU HD11 H 1 0.700 0.005 . 2 . . . . 237 . . . 5591 1 326 . 1 1 40 40 LEU HD12 H 1 0.700 0.005 . 2 . . . . 237 . . . 5591 1 327 . 1 1 40 40 LEU HD13 H 1 0.700 0.005 . 2 . . . . 237 . . . 5591 1 328 . 1 1 40 40 LEU CD2 C 13 23.582 0.050 . 2 . . . . 237 . . . 5591 1 329 . 1 1 40 40 LEU HD21 H 1 0.514 0.005 . 2 . . . . 237 . . . 5591 1 330 . 1 1 40 40 LEU HD22 H 1 0.514 0.005 . 2 . . . . 237 . . . 5591 1 331 . 1 1 40 40 LEU HD23 H 1 0.514 0.005 . 2 . . . . 237 . . . 5591 1 332 . 1 1 41 41 ALA N N 15 121.920 0.050 . 1 . . . . 238 . . . 5591 1 333 . 1 1 41 41 ALA H H 1 7.823 0.005 . 1 . . . . 238 . . . 5591 1 334 . 1 1 41 41 ALA CA C 13 54.344 0.050 . 1 . . . . 238 . . . 5591 1 335 . 1 1 41 41 ALA HA H 1 4.119 0.005 . 1 . . . . 238 . . . 5591 1 336 . 1 1 41 41 ALA C C 13 176.207 0.050 . 1 . . . . 238 . . . 5591 1 337 . 1 1 41 41 ALA CB C 13 19.199 0.050 . 1 . . . . 238 . . . 5591 1 338 . 1 1 41 41 ALA HB1 H 1 1.267 0.005 . 1 . . . . 238 . . . 5591 1 339 . 1 1 41 41 ALA HB2 H 1 1.267 0.005 . 1 . . . . 238 . . . 5591 1 340 . 1 1 41 41 ALA HB3 H 1 1.267 0.005 . 1 . . . . 238 . . . 5591 1 341 . 1 1 42 42 ASP N N 15 117.964 0.050 . 1 . . . . 239 . . . 5591 1 342 . 1 1 42 42 ASP H H 1 8.331 0.005 . 1 . . . . 239 . . . 5591 1 343 . 1 1 42 42 ASP CA C 13 52.452 0.050 . 1 . . . . 239 . . . 5591 1 344 . 1 1 42 42 ASP HA H 1 4.704 0.005 . 1 . . . . 239 . . . 5591 1 345 . 1 1 42 42 ASP C C 13 176.876 0.050 . 1 . . . . 239 . . . 5591 1 346 . 1 1 42 42 ASP CB C 13 41.201 0.050 . 1 . . . . 239 . . . 5591 1 347 . 1 1 42 42 ASP HB2 H 1 2.767 0.005 . 2 . . . . 239 . . . 5591 1 348 . 1 1 42 42 ASP HB3 H 1 2.384 0.005 . 2 . . . . 239 . . . 5591 1 349 . 1 1 43 43 HIS N N 15 120.834 0.050 . 1 . . . . 240 . . . 5591 1 350 . 1 1 43 43 HIS H H 1 8.398 0.005 . 1 . . . . 240 . . . 5591 1 351 . 1 1 43 43 HIS CA C 13 58.763 0.050 . 1 . . . . 240 . . . 5591 1 352 . 1 1 43 43 HIS HA H 1 3.979 0.005 . 1 . . . . 240 . . . 5591 1 353 . 1 1 43 43 HIS C C 13 177.081 0.050 . 1 . . . . 240 . . . 5591 1 354 . 1 1 43 43 HIS CB C 13 30.330 0.050 . 1 . . . . 240 . . . 5591 1 355 . 1 1 43 43 HIS HB2 H 1 3.043 0.005 . 1 . . . . 240 . . . 5591 1 356 . 1 1 44 44 ASP N N 15 117.156 0.050 . 1 . . . . 241 . . . 5591 1 357 . 1 1 44 44 ASP H H 1 8.174 0.005 . 1 . . . . 241 . . . 5591 1 358 . 1 1 44 44 ASP CA C 13 53.908 0.050 . 1 . . . . 241 . . . 5591 1 359 . 1 1 44 44 ASP HA H 1 4.727 0.005 . 1 . . . . 241 . . . 5591 1 360 . 1 1 44 44 ASP C C 13 176.623 0.050 . 1 . . . . 241 . . . 5591 1 361 . 1 1 44 44 ASP CB C 13 41.719 0.050 . 1 . . . . 241 . . . 5591 1 362 . 1 1 44 44 ASP HB2 H 1 2.695 0.005 . 2 . . . . 241 . . . 5591 1 363 . 1 1 44 44 ASP HB3 H 1 2.446 0.005 . 2 . . . . 241 . . . 5591 1 364 . 1 1 45 45 ALA N N 15 124.103 0.050 . 1 . . . . 242 . . . 5591 1 365 . 1 1 45 45 ALA H H 1 7.229 0.005 . 1 . . . . 242 . . . 5591 1 366 . 1 1 45 45 ALA CA C 13 53.411 0.050 . 1 . . . . 242 . . . 5591 1 367 . 1 1 45 45 ALA HA H 1 4.093 0.005 . 1 . . . . 242 . . . 5591 1 368 . 1 1 45 45 ALA C C 13 176.531 0.050 . 1 . . . . 242 . . . 5591 1 369 . 1 1 45 45 ALA HB1 H 1 1.317 0.005 . 1 . . . . 242 . . . 5591 1 370 . 1 1 45 45 ALA HB2 H 1 1.317 0.005 . 1 . . . . 242 . . . 5591 1 371 . 1 1 45 45 ALA HB3 H 1 1.317 0.005 . 1 . . . . 242 . . . 5591 1 372 . 1 1 46 46 GLU N N 15 120.202 0.050 . 1 . . . . 243 . . . 5591 1 373 . 1 1 46 46 GLU H H 1 8.255 0.005 . 1 . . . . 243 . . . 5591 1 374 . 1 1 46 46 GLU CA C 13 55.278 0.050 . 1 . . . . 243 . . . 5591 1 375 . 1 1 46 46 GLU HA H 1 4.502 0.005 . 1 . . . . 243 . . . 5591 1 376 . 1 1 46 46 GLU C C 13 176.873 0.050 . 1 . . . . 243 . . . 5591 1 377 . 1 1 46 46 GLU CB C 13 31.624 0.050 . 1 . . . . 243 . . . 5591 1 378 . 1 1 46 46 GLU HB2 H 1 1.974 0.005 . 2 . . . . 243 . . . 5591 1 379 . 1 1 46 46 GLU HB3 H 1 1.836 0.005 . 2 . . . . 243 . . . 5591 1 380 . 1 1 46 46 GLU CG C 13 36.997 0.050 . 1 . . . . 243 . . . 5591 1 381 . 1 1 46 46 GLU HG2 H 1 2.286 0.005 . 2 . . . . 243 . . . 5591 1 382 . 1 1 46 46 GLU HG3 H 1 2.140 0.005 . 2 . . . . 243 . . . 5591 1 383 . 1 1 46 46 GLU CD C 13 181.286 0.050 . 1 . . . . 243 . . . 5591 1 384 . 1 1 47 47 VAL N N 15 115.409 0.050 . 1 . . . . 244 . . . 5591 1 385 . 1 1 47 47 VAL H H 1 8.241 0.005 . 1 . . . . 244 . . . 5591 1 386 . 1 1 47 47 VAL CA C 13 58.540 0.050 . 1 . . . . 244 . . . 5591 1 387 . 1 1 47 47 VAL HA H 1 4.941 0.005 . 1 . . . . 244 . . . 5591 1 388 . 1 1 47 47 VAL C C 13 177.235 0.050 . 1 . . . . 244 . . . 5591 1 389 . 1 1 47 47 VAL CB C 13 34.471 0.050 . 1 . . . . 244 . . . 5591 1 390 . 1 1 47 47 VAL HB H 1 1.667 0.005 . 1 . . . . 244 . . . 5591 1 391 . 1 1 47 47 VAL CG1 C 13 23.692 0.050 . 2 . . . . 244 . . . 5591 1 392 . 1 1 47 47 VAL HG11 H 1 0.556 0.005 . 2 . . . . 244 . . . 5591 1 393 . 1 1 47 47 VAL HG12 H 1 0.556 0.005 . 2 . . . . 244 . . . 5591 1 394 . 1 1 47 47 VAL HG13 H 1 0.556 0.005 . 2 . . . . 244 . . . 5591 1 395 . 1 1 47 47 VAL CG2 C 13 19.821 0.050 . 2 . . . . 244 . . . 5591 1 396 . 1 1 47 47 VAL HG21 H 1 0.360 0.005 . 2 . . . . 244 . . . 5591 1 397 . 1 1 47 47 VAL HG22 H 1 0.360 0.005 . 2 . . . . 244 . . . 5591 1 398 . 1 1 47 47 VAL HG23 H 1 0.360 0.005 . 2 . . . . 244 . . . 5591 1 399 . 1 1 48 48 LYS N N 15 121.522 0.050 . 1 . . . . 245 . . . 5591 1 400 . 1 1 48 48 LYS H H 1 8.271 0.005 . 1 . . . . 245 . . . 5591 1 401 . 1 1 48 48 LYS CA C 13 55.020 0.050 . 1 . . . . 245 . . . 5591 1 402 . 1 1 48 48 LYS HA H 1 4.566 0.005 . 1 . . . . 245 . . . 5591 1 403 . 1 1 48 48 LYS C C 13 177.933 0.050 . 1 . . . . 245 . . . 5591 1 404 . 1 1 48 48 LYS CB C 13 36.290 0.050 . 1 . . . . 245 . . . 5591 1 405 . 1 1 48 48 LYS HB2 H 1 1.533 0.005 . 1 . . . . 245 . . . 5591 1 406 . 1 1 48 48 LYS HG2 H 1 1.332 0.005 . 1 . . . . 245 . . . 5591 1 407 . 1 1 49 49 TRP N N 15 122.631 0.050 . 1 . . . . 246 . . . 5591 1 408 . 1 1 49 49 TRP H H 1 8.661 0.005 . 1 . . . . 246 . . . 5591 1 409 . 1 1 49 49 TRP CA C 13 55.753 0.050 . 1 . . . . 246 . . . 5591 1 410 . 1 1 49 49 TRP HA H 1 5.478 0.005 . 1 . . . . 246 . . . 5591 1 411 . 1 1 49 49 TRP C C 13 177.173 0.050 . 1 . . . . 246 . . . 5591 1 412 . 1 1 49 49 TRP CB C 13 32.400 0.050 . 1 . . . . 246 . . . 5591 1 413 . 1 1 49 49 TRP HB2 H 1 3.086 0.005 . 2 . . . . 246 . . . 5591 1 414 . 1 1 49 49 TRP HB3 H 1 2.916 0.005 . 2 . . . . 246 . . . 5591 1 415 . 1 1 49 49 TRP CD1 C 13 127.869 0.050 . 1 . . . . 246 . . . 5591 1 416 . 1 1 49 49 TRP HD1 H 1 6.822 0.005 . 2 . . . . 246 . . . 5591 1 417 . 1 1 49 49 TRP NE1 N 15 130.140 0.050 . 1 . . . . 246 . . . 5591 1 418 . 1 1 49 49 TRP HE1 H 1 10.414 0.005 . 1 . . . . 246 . . . 5591 1 419 . 1 1 49 49 TRP CZ2 C 13 114.460 0.050 . 1 . . . . 246 . . . 5591 1 420 . 1 1 49 49 TRP HZ2 H 1 7.023 0.005 . 1 . . . . 246 . . . 5591 1 421 . 1 1 50 50 LEU N N 15 121.440 0.050 . 1 . . . . 247 . . . 5591 1 422 . 1 1 50 50 LEU H H 1 9.510 0.005 . 1 . . . . 247 . . . 5591 1 423 . 1 1 50 50 LEU CA C 13 53.175 0.050 . 1 . . . . 247 . . . 5591 1 424 . 1 1 50 50 LEU HA H 1 5.063 0.005 . 1 . . . . 247 . . . 5591 1 425 . 1 1 50 50 LEU C C 13 177.143 0.050 . 1 . . . . 247 . . . 5591 1 426 . 1 1 50 50 LEU CB C 13 44.566 0.050 . 1 . . . . 247 . . . 5591 1 427 . 1 1 50 50 LEU HB2 H 1 2.036 0.005 . 2 . . . . 247 . . . 5591 1 428 . 1 1 50 50 LEU HB3 H 1 0.957 0.005 . 2 . . . . 247 . . . 5591 1 429 . 1 1 50 50 LEU CG C 13 28.135 0.050 . 1 . . . . 247 . . . 5591 1 430 . 1 1 50 50 LEU HG H 1 1.362 0.005 . 1 . . . . 247 . . . 5591 1 431 . 1 1 50 50 LEU CD1 C 13 25.743 0.050 . 2 . . . . 247 . . . 5591 1 432 . 1 1 50 50 LEU HD11 H 1 0.675 0.005 . 2 . . . . 247 . . . 5591 1 433 . 1 1 50 50 LEU HD12 H 1 0.675 0.005 . 2 . . . . 247 . . . 5591 1 434 . 1 1 50 50 LEU HD13 H 1 0.675 0.005 . 2 . . . . 247 . . . 5591 1 435 . 1 1 50 50 LEU CD2 C 13 23.853 0.050 . 2 . . . . 247 . . . 5591 1 436 . 1 1 50 50 LEU HD21 H 1 0.576 0.005 . 2 . . . . 247 . . . 5591 1 437 . 1 1 50 50 LEU HD22 H 1 0.576 0.005 . 2 . . . . 247 . . . 5591 1 438 . 1 1 50 50 LEU HD23 H 1 0.576 0.005 . 2 . . . . 247 . . . 5591 1 439 . 1 1 51 51 LYS N N 15 120.443 0.050 . 1 . . . . 248 . . . 5591 1 440 . 1 1 51 51 LYS H H 1 8.876 0.005 . 1 . . . . 248 . . . 5591 1 441 . 1 1 51 51 LYS CA C 13 54.391 0.050 . 1 . . . . 248 . . . 5591 1 442 . 1 1 51 51 LYS HA H 1 4.472 0.005 . 1 . . . . 248 . . . 5591 1 443 . 1 1 51 51 LYS C C 13 176.406 0.050 . 1 . . . . 248 . . . 5591 1 444 . 1 1 51 51 LYS CB C 13 35.248 0.050 . 1 . . . . 248 . . . 5591 1 445 . 1 1 51 51 LYS HB2 H 1 1.752 0.005 . 2 . . . . 248 . . . 5591 1 446 . 1 1 51 51 LYS HB3 H 1 1.351 0.005 . 2 . . . . 248 . . . 5591 1 447 . 1 1 52 52 ASN N N 15 128.727 0.050 . 1 . . . . 249 . . . 5591 1 448 . 1 1 52 52 ASN H H 1 9.826 0.005 . 1 . . . . 249 . . . 5591 1 449 . 1 1 52 52 ASN CA C 13 54.335 0.050 . 1 . . . . 249 . . . 5591 1 450 . 1 1 52 52 ASN HA H 1 4.431 0.005 . 1 . . . . 249 . . . 5591 1 451 . 1 1 52 52 ASN C C 13 177.019 0.050 . 1 . . . . 249 . . . 5591 1 452 . 1 1 52 52 ASN CB C 13 37.577 0.050 . 1 . . . . 249 . . . 5591 1 453 . 1 1 52 52 ASN HB2 H 1 3.060 0.005 . 2 . . . . 249 . . . 5591 1 454 . 1 1 52 52 ASN HB3 H 1 2.806 0.005 . 2 . . . . 249 . . . 5591 1 455 . 1 1 52 52 ASN CG C 13 176.068 0.050 . 1 . . . . 249 . . . 5591 1 456 . 1 1 52 52 ASN ND2 N 15 114.648 0.050 . 1 . . . . 249 . . . 5591 1 457 . 1 1 52 52 ASN HD21 H 1 7.756 0.005 . 1 . . . . 249 . . . 5591 1 458 . 1 1 52 52 ASN HD22 H 1 7.360 0.005 . 1 . . . . 249 . . . 5591 1 459 . 1 1 53 53 GLY N N 15 128.497 0.050 . 1 . . . . 250 . . . 5591 1 460 . 1 1 53 53 GLY H H 1 8.591 0.005 . 1 . . . . 250 . . . 5591 1 461 . 1 1 53 53 GLY CA C 13 46.119 0.050 . 1 . . . . 250 . . . 5591 1 462 . 1 1 53 53 GLY HA2 H 1 4.095 0.005 . 1 . . . . 250 . . . 5591 1 463 . 1 1 53 53 GLY HA3 H 1 3.390 0.005 . 1 . . . . 250 . . . 5591 1 464 . 1 1 53 53 GLY C C 13 178.182 0.050 . 1 . . . . 250 . . . 5591 1 465 . 1 1 54 54 GLN N N 15 120.544 0.050 . 1 . . . . 251 . . . 5591 1 466 . 1 1 54 54 GLN H H 1 7.914 0.005 . 1 . . . . 251 . . . 5591 1 467 . 1 1 54 54 GLN CA C 13 53.928 0.050 . 1 . . . . 251 . . . 5591 1 468 . 1 1 54 54 GLN HA H 1 4.663 0.005 . 1 . . . . 251 . . . 5591 1 469 . 1 1 54 54 GLN C C 13 177.246 0.050 . 1 . . . . 251 . . . 5591 1 470 . 1 1 54 54 GLN CB C 13 31.106 0.050 . 1 . . . . 251 . . . 5591 1 471 . 1 1 54 54 GLN HB2 H 1 2.152 0.005 . 2 . . . . 251 . . . 5591 1 472 . 1 1 54 54 GLN HB3 H 1 2.031 0.005 . 2 . . . . 251 . . . 5591 1 473 . 1 1 54 54 GLN CG C 13 34.041 0.050 . 1 . . . . 251 . . . 5591 1 474 . 1 1 54 54 GLN CD C 13 174.640 0.050 . 1 . . . . 251 . . . 5591 1 475 . 1 1 54 54 GLN NE2 N 15 112.866 0.050 . 1 . . . . 251 . . . 5591 1 476 . 1 1 54 54 GLN HE21 H 1 7.564 0.005 . 1 . . . . 251 . . . 5591 1 477 . 1 1 54 54 GLN HE22 H 1 6.880 0.005 . 1 . . . . 251 . . . 5591 1 478 . 1 1 54 54 GLN HG2 H 1 2.362 0.005 . 1 . . . . 251 . . . 5591 1 479 . 1 1 55 55 GLU N N 15 126.117 0.050 . 1 . . . . 252 . . . 5591 1 480 . 1 1 55 55 GLU H H 1 8.966 0.005 . 1 . . . . 252 . . . 5591 1 481 . 1 1 55 55 GLU CA C 13 58.312 0.050 . 1 . . . . 252 . . . 5591 1 482 . 1 1 55 55 GLU HA H 1 4.224 0.005 . 1 . . . . 252 . . . 5591 1 483 . 1 1 55 55 GLU C C 13 176.544 0.050 . 1 . . . . 252 . . . 5591 1 484 . 1 1 55 55 GLU CB C 13 30.071 0.050 . 1 . . . . 252 . . . 5591 1 485 . 1 1 55 55 GLU CG C 13 37.029 0.050 . 1 . . . . 252 . . . 5591 1 486 . 1 1 55 55 GLU HG2 H 1 2.298 0.005 . 2 . . . . 252 . . . 5591 1 487 . 1 1 55 55 GLU HG3 H 1 2.198 0.005 . 2 . . . . 252 . . . 5591 1 488 . 1 1 55 55 GLU CD C 13 180.011 0.050 . 1 . . . . 252 . . . 5591 1 489 . 1 1 55 55 GLU HB2 H 1 1.904 0.005 . 1 . . . . 252 . . . 5591 1 490 . 1 1 56 56 ILE N N 15 127.012 0.050 . 1 . . . . 253 . . . 5591 1 491 . 1 1 56 56 ILE H H 1 8.653 0.005 . 1 . . . . 253 . . . 5591 1 492 . 1 1 56 56 ILE CA C 13 62.374 0.050 . 1 . . . . 253 . . . 5591 1 493 . 1 1 56 56 ILE HA H 1 3.897 0.005 . 1 . . . . 253 . . . 5591 1 494 . 1 1 56 56 ILE C C 13 177.186 0.050 . 1 . . . . 253 . . . 5591 1 495 . 1 1 56 56 ILE CB C 13 39.130 0.050 . 1 . . . . 253 . . . 5591 1 496 . 1 1 56 56 ILE HB H 1 1.583 0.005 . 1 . . . . 253 . . . 5591 1 497 . 1 1 56 56 ILE CG1 C 13 28.992 0.050 . 1 . . . . 253 . . . 5591 1 498 . 1 1 56 56 ILE CG2 C 13 17.478 0.050 . 1 . . . . 253 . . . 5591 1 499 . 1 1 56 56 ILE HG21 H 1 0.177 0.005 . 1 . . . . 253 . . . 5591 1 500 . 1 1 56 56 ILE HG22 H 1 0.177 0.005 . 1 . . . . 253 . . . 5591 1 501 . 1 1 56 56 ILE HG23 H 1 0.177 0.005 . 1 . . . . 253 . . . 5591 1 502 . 1 1 56 56 ILE CD1 C 13 14.519 0.050 . 1 . . . . 253 . . . 5591 1 503 . 1 1 56 56 ILE HD11 H 1 0.622 0.005 . 1 . . . . 253 . . . 5591 1 504 . 1 1 56 56 ILE HD12 H 1 0.622 0.005 . 1 . . . . 253 . . . 5591 1 505 . 1 1 56 56 ILE HD13 H 1 0.622 0.005 . 1 . . . . 253 . . . 5591 1 506 . 1 1 56 56 ILE HG12 H 1 0.174 0.005 . 1 . . . . 253 . . . 5591 1 507 . 1 1 57 57 GLN N N 15 125.809 0.050 . 1 . . . . 254 . . . 5591 1 508 . 1 1 57 57 GLN H H 1 8.317 0.005 . 1 . . . . 254 . . . 5591 1 509 . 1 1 57 57 GLN CA C 13 54.221 0.050 . 1 . . . . 254 . . . 5591 1 510 . 1 1 57 57 GLN HA H 1 4.594 0.005 . 1 . . . . 254 . . . 5591 1 511 . 1 1 57 57 GLN C C 13 177.092 0.050 . 1 . . . . 254 . . . 5591 1 512 . 1 1 57 57 GLN HB2 H 1 2.170 0.005 . 2 . . . . 254 . . . 5591 1 513 . 1 1 57 57 GLN HB3 H 1 1.948 0.005 . 2 . . . . 254 . . . 5591 1 514 . 1 1 57 57 GLN CG C 13 34.182 0.050 . 1 . . . . 254 . . . 5591 1 515 . 1 1 57 57 GLN CD C 13 174.634 0.050 . 1 . . . . 254 . . . 5591 1 516 . 1 1 57 57 GLN NE2 N 15 112.671 0.050 . 1 . . . . 254 . . . 5591 1 517 . 1 1 57 57 GLN HE21 H 1 7.465 0.005 . 1 . . . . 254 . . . 5591 1 518 . 1 1 57 57 GLN HE22 H 1 6.867 0.005 . 1 . . . . 254 . . . 5591 1 519 . 1 1 57 57 GLN HG2 H 1 2.393 0.005 . 1 . . . . 254 . . . 5591 1 520 . 1 1 58 58 MET N N 15 121.010 0.050 . 1 . . . . 255 . . . 5591 1 521 . 1 1 58 58 MET H H 1 8.608 0.005 . 1 . . . . 255 . . . 5591 1 522 . 1 1 58 58 MET CA C 13 56.968 0.050 . 1 . . . . 255 . . . 5591 1 523 . 1 1 58 58 MET HA H 1 4.281 0.005 . 1 . . . . 255 . . . 5591 1 524 . 1 1 58 58 MET C C 13 176.614 0.050 . 1 . . . . 255 . . . 5591 1 525 . 1 1 58 58 MET CB C 13 32.659 0.050 . 1 . . . . 255 . . . 5591 1 526 . 1 1 59 59 SER N N 15 118.070 0.050 . 1 . . . . 256 . . . 5591 1 527 . 1 1 59 59 SER H H 1 8.610 0.005 . 1 . . . . 256 . . . 5591 1 528 . 1 1 59 59 SER CA C 13 57.152 0.050 . 1 . . . . 256 . . . 5591 1 529 . 1 1 59 59 SER HA H 1 4.586 0.005 . 1 . . . . 256 . . . 5591 1 530 . 1 1 59 59 SER CB C 13 63.721 0.050 . 1 . . . . 256 . . . 5591 1 531 . 1 1 59 59 SER HB2 H 1 3.851 0.005 . 1 . . . . 256 . . . 5591 1 532 . 1 1 60 60 GLY N N 15 115.493 0.050 . 1 . . . . 257 . . . 5591 1 533 . 1 1 60 60 GLY H H 1 8.970 0.005 . 1 . . . . 257 . . . 5591 1 534 . 1 1 60 60 GLY CA C 13 46.999 0.050 . 1 . . . . 257 . . . 5591 1 535 . 1 1 61 61 SER C C 13 177.817 0.050 . 1 . . . . 258 . . . 5591 1 536 . 1 1 62 62 LYS N N 15 123.912 0.050 . 1 . . . . 259 . . . 5591 1 537 . 1 1 62 62 LYS H H 1 7.855 0.005 . 1 . . . . 259 . . . 5591 1 538 . 1 1 62 62 LYS CA C 13 58.358 0.050 . 1 . . . . 259 . . . 5591 1 539 . 1 1 62 62 LYS HA H 1 3.744 0.005 . 1 . . . . 259 . . . 5591 1 540 . 1 1 62 62 LYS C C 13 177.620 0.050 . 1 . . . . 259 . . . 5591 1 541 . 1 1 62 62 LYS CB C 13 33.177 0.050 . 1 . . . . 259 . . . 5591 1 542 . 1 1 62 62 LYS HB2 H 1 1.638 0.005 . 2 . . . . 259 . . . 5591 1 543 . 1 1 62 62 LYS HB3 H 1 1.459 0.005 . 2 . . . . 259 . . . 5591 1 544 . 1 1 63 63 TYR N N 15 112.602 0.050 . 1 . . . . 260 . . . 5591 1 545 . 1 1 63 63 TYR H H 1 7.689 0.005 . 1 . . . . 260 . . . 5591 1 546 . 1 1 63 63 TYR CA C 13 54.958 0.050 . 1 . . . . 260 . . . 5591 1 547 . 1 1 63 63 TYR HA H 1 5.280 0.005 . 1 . . . . 260 . . . 5591 1 548 . 1 1 63 63 TYR CB C 13 41.460 0.050 . 1 . . . . 260 . . . 5591 1 549 . 1 1 63 63 TYR HB2 H 1 2.453 0.005 . 2 . . . . 260 . . . 5591 1 550 . 1 1 63 63 TYR HB3 H 1 2.347 0.005 . 2 . . . . 260 . . . 5591 1 551 . 1 1 63 63 TYR CD1 C 13 133.851 0.050 . 1 . . . . 260 . . . 5591 1 552 . 1 1 63 63 TYR HD1 H 1 6.973 0.005 . 1 . . . . 260 . . . 5591 1 553 . 1 1 63 63 TYR CE1 C 13 117.595 0.050 . 1 . . . . 260 . . . 5591 1 554 . 1 1 63 63 TYR HE1 H 1 6.786 0.005 . 1 . . . . 260 . . . 5591 1 555 . 1 1 64 64 ILE N N 15 121.841 0.050 . 1 . . . . 261 . . . 5591 1 556 . 1 1 64 64 ILE H H 1 8.270 0.005 . 1 . . . . 261 . . . 5591 1 557 . 1 1 64 64 ILE CA C 13 60.252 0.050 . 1 . . . . 261 . . . 5591 1 558 . 1 1 64 64 ILE HA H 1 4.178 0.005 . 1 . . . . 261 . . . 5591 1 559 . 1 1 64 64 ILE C C 13 177.422 0.050 . 1 . . . . 261 . . . 5591 1 560 . 1 1 64 64 ILE CB C 13 41.239 0.050 . 1 . . . . 261 . . . 5591 1 561 . 1 1 64 64 ILE HB H 1 1.507 0.005 . 1 . . . . 261 . . . 5591 1 562 . 1 1 64 64 ILE CG1 C 13 27.709 0.050 . 1 . . . . 261 . . . 5591 1 563 . 1 1 64 64 ILE HG12 H 1 1.285 0.005 . 2 . . . . 261 . . . 5591 1 564 . 1 1 64 64 ILE HG13 H 1 0.956 0.005 . 2 . . . . 261 . . . 5591 1 565 . 1 1 64 64 ILE CG2 C 13 18.290 0.050 . 1 . . . . 261 . . . 5591 1 566 . 1 1 64 64 ILE HG21 H 1 0.801 0.005 . 1 . . . . 261 . . . 5591 1 567 . 1 1 64 64 ILE HG22 H 1 0.801 0.005 . 1 . . . . 261 . . . 5591 1 568 . 1 1 64 64 ILE HG23 H 1 0.801 0.005 . 1 . . . . 261 . . . 5591 1 569 . 1 1 64 64 ILE CD1 C 13 13.382 0.050 . 1 . . . . 261 . . . 5591 1 570 . 1 1 64 64 ILE HD11 H 1 0.705 0.005 . 1 . . . . 261 . . . 5591 1 571 . 1 1 64 64 ILE HD12 H 1 0.705 0.005 . 1 . . . . 261 . . . 5591 1 572 . 1 1 64 64 ILE HD13 H 1 0.705 0.005 . 1 . . . . 261 . . . 5591 1 573 . 1 1 65 65 PHE N N 15 128.507 0.050 . 1 . . . . 262 . . . 5591 1 574 . 1 1 65 65 PHE H H 1 8.765 0.005 . 1 . . . . 262 . . . 5591 1 575 . 1 1 65 65 PHE CA C 13 55.412 0.050 . 1 . . . . 262 . . . 5591 1 576 . 1 1 65 65 PHE HA H 1 5.339 0.005 . 1 . . . . 262 . . . 5591 1 577 . 1 1 65 65 PHE C C 13 176.990 0.050 . 1 . . . . 262 . . . 5591 1 578 . 1 1 65 65 PHE CB C 13 39.907 0.050 . 1 . . . . 262 . . . 5591 1 579 . 1 1 65 65 PHE HB2 H 1 3.258 0.005 . 2 . . . . 262 . . . 5591 1 580 . 1 1 65 65 PHE HB3 H 1 3.075 0.005 . 2 . . . . 262 . . . 5591 1 581 . 1 1 65 65 PHE CD1 C 13 131.861 0.050 . 1 . . . . 262 . . . 5591 1 582 . 1 1 65 65 PHE HD1 H 1 7.348 0.005 . 2 . . . . 262 . . . 5591 1 583 . 1 1 65 65 PHE CD2 C 13 131.860 0.050 . 1 . . . . 262 . . . 5591 1 584 . 1 1 65 65 PHE HD2 H 1 7.295 0.005 . 2 . . . . 262 . . . 5591 1 585 . 1 1 66 66 GLU N N 15 122.863 0.050 . 1 . . . . 263 . . . 5591 1 586 . 1 1 66 66 GLU H H 1 8.993 0.005 . 1 . . . . 263 . . . 5591 1 587 . 1 1 66 66 GLU CA C 13 55.541 0.050 . 1 . . . . 263 . . . 5591 1 588 . 1 1 66 66 GLU HA H 1 4.796 0.005 . 1 . . . . 263 . . . 5591 1 589 . 1 1 66 66 GLU C C 13 177.154 0.050 . 1 . . . . 263 . . . 5591 1 590 . 1 1 66 66 GLU CB C 13 34.730 0.050 . 1 . . . . 263 . . . 5591 1 591 . 1 1 66 66 GLU CG C 13 37.865 0.050 . 1 . . . . 263 . . . 5591 1 592 . 1 1 66 66 GLU CD C 13 180.848 0.050 . 1 . . . . 263 . . . 5591 1 593 . 1 1 66 66 GLU HB2 H 1 2.098 0.005 . 1 . . . . 263 . . . 5591 1 594 . 1 1 66 66 GLU HG2 H 1 1.937 0.005 . 1 . . . . 263 . . . 5591 1 595 . 1 1 67 67 SER N N 15 120.503 0.050 . 1 . . . . 264 . . . 5591 1 596 . 1 1 67 67 SER H H 1 8.813 0.005 . 1 . . . . 264 . . . 5591 1 597 . 1 1 67 67 SER CA C 13 56.961 0.050 . 1 . . . . 264 . . . 5591 1 598 . 1 1 67 67 SER HA H 1 5.239 0.005 . 1 . . . . 264 . . . 5591 1 599 . 1 1 67 67 SER C C 13 178.281 0.050 . 1 . . . . 264 . . . 5591 1 600 . 1 1 67 67 SER CB C 13 64.756 0.050 . 1 . . . . 264 . . . 5591 1 601 . 1 1 67 67 SER HB2 H 1 3.709 0.005 . 2 . . . . 264 . . . 5591 1 602 . 1 1 67 67 SER HB3 H 1 3.839 0.005 . 2 . . . . 264 . . . 5591 1 603 . 1 1 68 68 ILE N N 15 125.676 0.050 . 1 . . . . 265 . . . 5591 1 604 . 1 1 68 68 ILE H H 1 8.110 0.005 . 1 . . . . 265 . . . 5591 1 605 . 1 1 68 68 ILE CA C 13 60.360 0.050 . 1 . . . . 265 . . . 5591 1 606 . 1 1 68 68 ILE HA H 1 4.384 0.005 . 1 . . . . 265 . . . 5591 1 607 . 1 1 68 68 ILE C C 13 176.863 0.050 . 1 . . . . 265 . . . 5591 1 608 . 1 1 68 68 ILE CB C 13 40.166 0.050 . 1 . . . . 265 . . . 5591 1 609 . 1 1 68 68 ILE HB H 1 1.795 0.005 . 1 . . . . 265 . . . 5591 1 610 . 1 1 68 68 ILE CG1 C 13 27.748 0.050 . 1 . . . . 265 . . . 5591 1 611 . 1 1 68 68 ILE HG12 H 1 1.371 0.005 . 2 . . . . 265 . . . 5591 1 612 . 1 1 68 68 ILE HG13 H 1 1.086 0.005 . 2 . . . . 265 . . . 5591 1 613 . 1 1 68 68 ILE CG2 C 13 17.794 0.050 . 1 . . . . 265 . . . 5591 1 614 . 1 1 68 68 ILE HG21 H 1 0.875 0.005 . 1 . . . . 265 . . . 5591 1 615 . 1 1 68 68 ILE HG22 H 1 0.875 0.005 . 1 . . . . 265 . . . 5591 1 616 . 1 1 68 68 ILE HG23 H 1 0.875 0.005 . 1 . . . . 265 . . . 5591 1 617 . 1 1 68 68 ILE CD1 C 13 14.340 0.050 . 1 . . . . 265 . . . 5591 1 618 . 1 1 68 68 ILE HD11 H 1 0.837 0.005 . 1 . . . . 265 . . . 5591 1 619 . 1 1 68 68 ILE HD12 H 1 0.837 0.005 . 1 . . . . 265 . . . 5591 1 620 . 1 1 68 68 ILE HD13 H 1 0.837 0.005 . 1 . . . . 265 . . . 5591 1 621 . 1 1 69 69 GLY N N 15 119.800 0.050 . 1 . . . . 266 . . . 5591 1 622 . 1 1 69 69 GLY H H 1 9.161 0.005 . 1 . . . . 266 . . . 5591 1 623 . 1 1 69 69 GLY CA C 13 47.414 0.050 . 1 . . . . 266 . . . 5591 1 624 . 1 1 69 69 GLY HA2 H 1 3.905 0.005 . 1 . . . . 266 . . . 5591 1 625 . 1 1 69 69 GLY HA3 H 1 3.732 0.005 . 1 . . . . 266 . . . 5591 1 626 . 1 1 69 69 GLY C C 13 177.515 0.050 . 1 . . . . 266 . . . 5591 1 627 . 1 1 70 70 ALA N N 15 130.562 0.050 . 1 . . . . 267 . . . 5591 1 628 . 1 1 70 70 ALA H H 1 9.065 0.005 . 1 . . . . 267 . . . 5591 1 629 . 1 1 70 70 ALA CA C 13 53.115 0.050 . 1 . . . . 267 . . . 5591 1 630 . 1 1 70 70 ALA HA H 1 4.138 0.005 . 1 . . . . 267 . . . 5591 1 631 . 1 1 70 70 ALA C C 13 176.528 0.050 . 1 . . . . 267 . . . 5591 1 632 . 1 1 70 70 ALA CB C 13 19.717 0.050 . 1 . . . . 267 . . . 5591 1 633 . 1 1 70 70 ALA HB1 H 1 1.409 0.005 . 1 . . . . 267 . . . 5591 1 634 . 1 1 70 70 ALA HB2 H 1 1.409 0.005 . 1 . . . . 267 . . . 5591 1 635 . 1 1 70 70 ALA HB3 H 1 1.409 0.005 . 1 . . . . 267 . . . 5591 1 636 . 1 1 71 71 LYS N N 15 117.793 0.050 . 1 . . . . 268 . . . 5591 1 637 . 1 1 71 71 LYS H H 1 8.412 0.005 . 1 . . . . 268 . . . 5591 1 638 . 1 1 71 71 LYS CA C 13 56.850 0.050 . 1 . . . . 268 . . . 5591 1 639 . 1 1 71 71 LYS HA H 1 5.010 0.005 . 1 . . . . 268 . . . 5591 1 640 . 1 1 71 71 LYS C C 13 175.707 0.050 . 1 . . . . 268 . . . 5591 1 641 . 1 1 71 71 LYS CB C 13 34.212 0.050 . 1 . . . . 268 . . . 5591 1 642 . 1 1 71 71 LYS HB2 H 1 2.121 0.005 . 2 . . . . 268 . . . 5591 1 643 . 1 1 71 71 LYS HB3 H 1 1.790 0.005 . 2 . . . . 268 . . . 5591 1 644 . 1 1 72 72 ARG N N 15 125.164 0.050 . 1 . . . . 269 . . . 5591 1 645 . 1 1 72 72 ARG H H 1 8.866 0.005 . 1 . . . . 269 . . . 5591 1 646 . 1 1 72 72 ARG CA C 13 53.706 0.050 . 1 . . . . 269 . . . 5591 1 647 . 1 1 72 72 ARG HA H 1 5.340 0.005 . 1 . . . . 269 . . . 5591 1 648 . 1 1 72 72 ARG C C 13 177.376 0.050 . 1 . . . . 269 . . . 5591 1 649 . 1 1 72 72 ARG CB C 13 30.847 0.050 . 1 . . . . 269 . . . 5591 1 650 . 1 1 72 72 ARG HB2 H 1 2.189 0.005 . 2 . . . . 269 . . . 5591 1 651 . 1 1 72 72 ARG HB3 H 1 1.946 0.005 . 2 . . . . 269 . . . 5591 1 652 . 1 1 72 72 ARG NE N 15 109.403 0.050 . 1 . . . . 269 . . . 5591 1 653 . 1 1 72 72 ARG HE H 1 6.579 0.005 . 1 . . . . 269 . . . 5591 1 654 . 1 1 73 73 THR N N 15 117.703 0.050 . 1 . . . . 270 . . . 5591 1 655 . 1 1 73 73 THR H H 1 8.913 0.005 . 1 . . . . 270 . . . 5591 1 656 . 1 1 73 73 THR CA C 13 60.737 0.050 . 1 . . . . 270 . . . 5591 1 657 . 1 1 73 73 THR HA H 1 5.720 0.005 . 1 . . . . 270 . . . 5591 1 658 . 1 1 73 73 THR C C 13 178.479 0.050 . 1 . . . . 270 . . . 5591 1 659 . 1 1 73 73 THR CB C 13 72.781 0.050 . 1 . . . . 270 . . . 5591 1 660 . 1 1 73 73 THR HB H 1 3.710 0.005 . 1 . . . . 270 . . . 5591 1 661 . 1 1 73 73 THR CG2 C 13 22.482 0.050 . 1 . . . . 270 . . . 5591 1 662 . 1 1 73 73 THR HG21 H 1 0.922 0.005 . 1 . . . . 270 . . . 5591 1 663 . 1 1 73 73 THR HG22 H 1 0.922 0.005 . 1 . . . . 270 . . . 5591 1 664 . 1 1 73 73 THR HG23 H 1 0.922 0.005 . 1 . . . . 270 . . . 5591 1 665 . 1 1 74 74 LEU N N 15 130.483 0.050 . 1 . . . . 271 . . . 5591 1 666 . 1 1 74 74 LEU H H 1 8.529 0.005 . 1 . . . . 271 . . . 5591 1 667 . 1 1 74 74 LEU CA C 13 53.147 0.050 . 1 . . . . 271 . . . 5591 1 668 . 1 1 74 74 LEU HA H 1 4.369 0.005 . 1 . . . . 271 . . . 5591 1 669 . 1 1 74 74 LEU C C 13 177.623 0.050 . 1 . . . . 271 . . . 5591 1 670 . 1 1 74 74 LEU CB C 13 41.460 0.050 . 1 . . . . 271 . . . 5591 1 671 . 1 1 74 74 LEU HB2 H 1 0.179 0.005 . 2 . . . . 271 . . . 5591 1 672 . 1 1 74 74 LEU HB3 H 1 -1.078 0.005 . 2 . . . . 271 . . . 5591 1 673 . 1 1 74 74 LEU CG C 13 27.048 0.050 . 1 . . . . 271 . . . 5591 1 674 . 1 1 74 74 LEU HG H 1 0.671 0.005 . 1 . . . . 271 . . . 5591 1 675 . 1 1 74 74 LEU CD1 C 13 26.455 0.050 . 2 . . . . 271 . . . 5591 1 676 . 1 1 74 74 LEU HD11 H 1 0.143 0.005 . 2 . . . . 271 . . . 5591 1 677 . 1 1 74 74 LEU HD12 H 1 0.143 0.005 . 2 . . . . 271 . . . 5591 1 678 . 1 1 74 74 LEU HD13 H 1 0.143 0.005 . 2 . . . . 271 . . . 5591 1 679 . 1 1 74 74 LEU CD2 C 13 23.404 0.050 . 2 . . . . 271 . . . 5591 1 680 . 1 1 74 74 LEU HD21 H 1 0.106 0.005 . 2 . . . . 271 . . . 5591 1 681 . 1 1 74 74 LEU HD22 H 1 0.106 0.005 . 2 . . . . 271 . . . 5591 1 682 . 1 1 74 74 LEU HD23 H 1 0.106 0.005 . 2 . . . . 271 . . . 5591 1 683 . 1 1 75 75 THR N N 15 124.552 0.050 . 1 . . . . 272 . . . 5591 1 684 . 1 1 75 75 THR H H 1 8.817 0.005 . 1 . . . . 272 . . . 5591 1 685 . 1 1 75 75 THR CA C 13 61.612 0.050 . 1 . . . . 272 . . . 5591 1 686 . 1 1 75 75 THR HA H 1 5.030 0.005 . 1 . . . . 272 . . . 5591 1 687 . 1 1 75 75 THR C C 13 177.891 0.050 . 1 . . . . 272 . . . 5591 1 688 . 1 1 75 75 THR CB C 13 69.394 0.050 . 1 . . . . 272 . . . 5591 1 689 . 1 1 75 75 THR HB H 1 3.797 0.005 . 1 . . . . 272 . . . 5591 1 690 . 1 1 75 75 THR CG2 C 13 21.342 0.050 . 1 . . . . 272 . . . 5591 1 691 . 1 1 75 75 THR HG21 H 1 0.791 0.005 . 1 . . . . 272 . . . 5591 1 692 . 1 1 75 75 THR HG22 H 1 0.791 0.005 . 1 . . . . 272 . . . 5591 1 693 . 1 1 75 75 THR HG23 H 1 0.791 0.005 . 1 . . . . 272 . . . 5591 1 694 . 1 1 76 76 ILE N N 15 127.741 0.050 . 1 . . . . 273 . . . 5591 1 695 . 1 1 76 76 ILE H H 1 8.436 0.005 . 1 . . . . 273 . . . 5591 1 696 . 1 1 76 76 ILE CA C 13 60.686 0.050 . 1 . . . . 273 . . . 5591 1 697 . 1 1 76 76 ILE HA H 1 4.548 0.005 . 1 . . . . 273 . . . 5591 1 698 . 1 1 76 76 ILE C C 13 177.258 0.050 . 1 . . . . 273 . . . 5591 1 699 . 1 1 76 76 ILE CB C 13 38.868 0.050 . 1 . . . . 273 . . . 5591 1 700 . 1 1 76 76 ILE HB H 1 1.439 0.005 . 1 . . . . 273 . . . 5591 1 701 . 1 1 76 76 ILE CG1 C 13 27.251 0.050 . 1 . . . . 273 . . . 5591 1 702 . 1 1 76 76 ILE HG12 H 1 1.192 0.005 . 2 . . . . 273 . . . 5591 1 703 . 1 1 76 76 ILE HG13 H 1 0.651 0.005 . 2 . . . . 273 . . . 5591 1 704 . 1 1 76 76 ILE CG2 C 13 18.922 0.050 . 1 . . . . 273 . . . 5591 1 705 . 1 1 76 76 ILE HG21 H 1 0.710 0.005 . 1 . . . . 273 . . . 5591 1 706 . 1 1 76 76 ILE HG22 H 1 0.710 0.005 . 1 . . . . 273 . . . 5591 1 707 . 1 1 76 76 ILE HG23 H 1 0.710 0.005 . 1 . . . . 273 . . . 5591 1 708 . 1 1 76 76 ILE CD1 C 13 14.091 0.050 . 1 . . . . 273 . . . 5591 1 709 . 1 1 76 76 ILE HD11 H 1 0.241 0.005 . 1 . . . . 273 . . . 5591 1 710 . 1 1 76 76 ILE HD12 H 1 0.241 0.005 . 1 . . . . 273 . . . 5591 1 711 . 1 1 76 76 ILE HD13 H 1 0.241 0.005 . 1 . . . . 273 . . . 5591 1 712 . 1 1 77 77 SER N N 15 120.955 0.050 . 1 . . . . 274 . . . 5591 1 713 . 1 1 77 77 SER H H 1 8.431 0.005 . 1 . . . . 274 . . . 5591 1 714 . 1 1 77 77 SER CA C 13 57.867 0.050 . 1 . . . . 274 . . . 5591 1 715 . 1 1 77 77 SER HA H 1 4.463 0.005 . 1 . . . . 274 . . . 5591 1 716 . 1 1 77 77 SER C C 13 178.664 0.050 . 1 . . . . 274 . . . 5591 1 717 . 1 1 77 77 SER CB C 13 65.274 0.050 . 1 . . . . 274 . . . 5591 1 718 . 1 1 77 77 SER HB2 H 1 3.693 0.005 . 1 . . . . 274 . . . 5591 1 719 . 1 1 78 78 GLN N N 15 118.794 0.050 . 1 . . . . 275 . . . 5591 1 720 . 1 1 78 78 GLN H H 1 8.714 0.005 . 1 . . . . 275 . . . 5591 1 721 . 1 1 78 78 GLN CA C 13 55.717 0.050 . 1 . . . . 275 . . . 5591 1 722 . 1 1 78 78 GLN HA H 1 3.360 0.005 . 1 . . . . 275 . . . 5591 1 723 . 1 1 78 78 GLN C C 13 176.872 0.050 . 1 . . . . 275 . . . 5591 1 724 . 1 1 78 78 GLN CB C 13 27.771 0.050 . 1 . . . . 275 . . . 5591 1 725 . 1 1 78 78 GLN HB2 H 1 1.994 0.005 . 2 . . . . 275 . . . 5591 1 726 . 1 1 78 78 GLN HB3 H 1 1.755 0.005 . 2 . . . . 275 . . . 5591 1 727 . 1 1 78 78 GLN CG C 13 34.555 0.050 . 1 . . . . 275 . . . 5591 1 728 . 1 1 78 78 GLN CD C 13 174.402 0.050 . 1 . . . . 275 . . . 5591 1 729 . 1 1 78 78 GLN NE2 N 15 112.008 0.050 . 1 . . . . 275 . . . 5591 1 730 . 1 1 78 78 GLN HE21 H 1 7.403 0.005 . 1 . . . . 275 . . . 5591 1 731 . 1 1 78 78 GLN HE22 H 1 6.726 0.005 . 1 . . . . 275 . . . 5591 1 732 . 1 1 78 78 GLN HG2 H 1 2.195 0.005 . 1 . . . . 275 . . . 5591 1 733 . 1 1 79 79 CYS N N 15 115.755 0.050 . 1 . . . . 276 . . . 5591 1 734 . 1 1 79 79 CYS H H 1 8.159 0.005 . 1 . . . . 276 . . . 5591 1 735 . 1 1 79 79 CYS CA C 13 63.618 0.050 . 1 . . . . 276 . . . 5591 1 736 . 1 1 79 79 CYS HA H 1 4.374 0.005 . 1 . . . . 276 . . . 5591 1 737 . 1 1 79 79 CYS C C 13 176.933 0.050 . 1 . . . . 276 . . . 5591 1 738 . 1 1 79 79 CYS CB C 13 28.518 0.050 . 1 . . . . 276 . . . 5591 1 739 . 1 1 80 80 SER N N 15 121.781 0.050 . 1 . . . . 277 . . . 5591 1 740 . 1 1 80 80 SER H H 1 10.116 0.005 . 1 . . . . 277 . . . 5591 1 741 . 1 1 80 80 SER CA C 13 56.424 0.050 . 1 . . . . 277 . . . 5591 1 742 . 1 1 80 80 SER HA H 1 4.739 0.005 . 1 . . . . 277 . . . 5591 1 743 . 1 1 80 80 SER C C 13 177.414 0.050 . 1 . . . . 277 . . . 5591 1 744 . 1 1 80 80 SER CB C 13 67.086 0.050 . 1 . . . . 277 . . . 5591 1 745 . 1 1 80 80 SER HB2 H 1 4.212 0.005 . 2 . . . . 277 . . . 5591 1 746 . 1 1 80 80 SER HB3 H 1 3.833 0.005 . 2 . . . . 277 . . . 5591 1 747 . 1 1 81 81 LEU N N 15 122.227 0.050 . 1 . . . . 278 . . . 5591 1 748 . 1 1 81 81 LEU H H 1 8.993 0.005 . 1 . . . . 278 . . . 5591 1 749 . 1 1 81 81 LEU CA C 13 58.876 0.050 . 1 . . . . 278 . . . 5591 1 750 . 1 1 81 81 LEU HA H 1 4.052 0.005 . 1 . . . . 278 . . . 5591 1 751 . 1 1 81 81 LEU C C 13 175.311 0.050 . 1 . . . . 278 . . . 5591 1 752 . 1 1 81 81 LEU CB C 13 40.974 0.050 . 1 . . . . 278 . . . 5591 1 753 . 1 1 81 81 LEU CG C 13 27.855 0.050 . 1 . . . . 278 . . . 5591 1 754 . 1 1 81 81 LEU HG H 1 1.742 0.005 . 1 . . . . 278 . . . 5591 1 755 . 1 1 81 81 LEU CD1 C 13 25.261 0.050 . 2 . . . . 278 . . . 5591 1 756 . 1 1 81 81 LEU HD11 H 1 0.965 0.005 . 2 . . . . 278 . . . 5591 1 757 . 1 1 81 81 LEU HD12 H 1 0.965 0.005 . 2 . . . . 278 . . . 5591 1 758 . 1 1 81 81 LEU HD13 H 1 0.965 0.005 . 2 . . . . 278 . . . 5591 1 759 . 1 1 81 81 LEU CD2 C 13 23.753 0.050 . 2 . . . . 278 . . . 5591 1 760 . 1 1 81 81 LEU HD21 H 1 0.900 0.005 . 2 . . . . 278 . . . 5591 1 761 . 1 1 81 81 LEU HD22 H 1 0.900 0.005 . 2 . . . . 278 . . . 5591 1 762 . 1 1 81 81 LEU HD23 H 1 0.900 0.005 . 2 . . . . 278 . . . 5591 1 763 . 1 1 81 81 LEU HB2 H 1 1.709 0.005 . 1 . . . . 278 . . . 5591 1 764 . 1 1 82 82 ALA N N 15 119.927 0.050 . 1 . . . . 279 . . . 5591 1 765 . 1 1 82 82 ALA H H 1 7.926 0.005 . 1 . . . . 279 . . . 5591 1 766 . 1 1 82 82 ALA CA C 13 54.132 0.050 . 1 . . . . 279 . . . 5591 1 767 . 1 1 82 82 ALA HA H 1 4.230 0.005 . 1 . . . . 279 . . . 5591 1 768 . 1 1 82 82 ALA C C 13 175.654 0.050 . 1 . . . . 279 . . . 5591 1 769 . 1 1 82 82 ALA CB C 13 18.681 0.050 . 1 . . . . 279 . . . 5591 1 770 . 1 1 82 82 ALA HB1 H 1 1.349 0.005 . 1 . . . . 279 . . . 5591 1 771 . 1 1 82 82 ALA HB2 H 1 1.349 0.005 . 1 . . . . 279 . . . 5591 1 772 . 1 1 82 82 ALA HB3 H 1 1.349 0.005 . 1 . . . . 279 . . . 5591 1 773 . 1 1 83 83 ASP N N 15 115.483 0.050 . 1 . . . . 280 . . . 5591 1 774 . 1 1 83 83 ASP H H 1 8.274 0.005 . 1 . . . . 280 . . . 5591 1 775 . 1 1 83 83 ASP CA C 13 54.302 0.050 . 1 . . . . 280 . . . 5591 1 776 . 1 1 83 83 ASP HA H 1 4.499 0.005 . 1 . . . . 280 . . . 5591 1 777 . 1 1 83 83 ASP C C 13 176.988 0.050 . 1 . . . . 280 . . . 5591 1 778 . 1 1 83 83 ASP HB2 H 1 2.822 0.005 . 2 . . . . 280 . . . 5591 1 779 . 1 1 83 83 ASP HB3 H 1 2.665 0.005 . 2 . . . . 280 . . . 5591 1 780 . 1 1 84 84 ASP N N 15 124.701 0.050 . 1 . . . . 281 . . . 5591 1 781 . 1 1 84 84 ASP H H 1 7.399 0.005 . 1 . . . . 281 . . . 5591 1 782 . 1 1 84 84 ASP CA C 13 53.638 0.050 . 1 . . . . 281 . . . 5591 1 783 . 1 1 84 84 ASP HA H 1 4.723 0.005 . 1 . . . . 281 . . . 5591 1 784 . 1 1 84 84 ASP C C 13 177.567 0.050 . 1 . . . . 281 . . . 5591 1 785 . 1 1 84 84 ASP HB2 H 1 3.137 0.005 . 2 . . . . 281 . . . 5591 1 786 . 1 1 84 84 ASP HB3 H 1 2.478 0.005 . 2 . . . . 281 . . . 5591 1 787 . 1 1 85 85 ALA N N 15 128.173 0.050 . 1 . . . . 282 . . . 5591 1 788 . 1 1 85 85 ALA H H 1 8.056 0.005 . 1 . . . . 282 . . . 5591 1 789 . 1 1 85 85 ALA CA C 13 51.856 0.050 . 1 . . . . 282 . . . 5591 1 790 . 1 1 85 85 ALA HA H 1 4.506 0.005 . 1 . . . . 282 . . . 5591 1 791 . 1 1 85 85 ALA C C 13 177.672 0.050 . 1 . . . . 282 . . . 5591 1 792 . 1 1 85 85 ALA CB C 13 21.550 0.050 . 1 . . . . 282 . . . 5591 1 793 . 1 1 85 85 ALA HB1 H 1 1.105 0.005 . 1 . . . . 282 . . . 5591 1 794 . 1 1 85 85 ALA HB2 H 1 1.105 0.005 . 1 . . . . 282 . . . 5591 1 795 . 1 1 85 85 ALA HB3 H 1 1.105 0.005 . 1 . . . . 282 . . . 5591 1 796 . 1 1 86 86 ALA N N 15 120.790 0.050 . 1 . . . . 283 . . . 5591 1 797 . 1 1 86 86 ALA H H 1 7.587 0.005 . 1 . . . . 283 . . . 5591 1 798 . 1 1 86 86 ALA CA C 13 50.998 0.050 . 1 . . . . 283 . . . 5591 1 799 . 1 1 86 86 ALA HA H 1 5.352 0.005 . 1 . . . . 283 . . . 5591 1 800 . 1 1 86 86 ALA C C 13 176.307 0.050 . 1 . . . . 283 . . . 5591 1 801 . 1 1 86 86 ALA CB C 13 20.235 0.050 . 1 . . . . 283 . . . 5591 1 802 . 1 1 86 86 ALA HB1 H 1 1.392 0.005 . 1 . . . . 283 . . . 5591 1 803 . 1 1 86 86 ALA HB2 H 1 1.392 0.005 . 1 . . . . 283 . . . 5591 1 804 . 1 1 86 86 ALA HB3 H 1 1.392 0.005 . 1 . . . . 283 . . . 5591 1 805 . 1 1 87 87 TYR N N 15 120.342 0.050 . 1 . . . . 284 . . . 5591 1 806 . 1 1 87 87 TYR H H 1 8.578 0.005 . 1 . . . . 284 . . . 5591 1 807 . 1 1 87 87 TYR CA C 13 56.775 0.050 . 1 . . . . 284 . . . 5591 1 808 . 1 1 87 87 TYR HA H 1 5.408 0.005 . 1 . . . . 284 . . . 5591 1 809 . 1 1 87 87 TYR C C 13 177.373 0.050 . 1 . . . . 284 . . . 5591 1 810 . 1 1 87 87 TYR CB C 13 41.978 0.050 . 1 . . . . 284 . . . 5591 1 811 . 1 1 87 87 TYR HB2 H 1 2.779 0.005 . 2 . . . . 284 . . . 5591 1 812 . 1 1 87 87 TYR HB3 H 1 2.441 0.005 . 2 . . . . 284 . . . 5591 1 813 . 1 1 87 87 TYR CD1 C 13 133.259 0.050 . 1 . . . . 284 . . . 5591 1 814 . 1 1 87 87 TYR HD1 H 1 7.082 0.005 . 1 . . . . 284 . . . 5591 1 815 . 1 1 88 88 GLN N N 15 117.643 0.050 . 1 . . . . 285 . . . 5591 1 816 . 1 1 88 88 GLN H H 1 8.875 0.005 . 1 . . . . 285 . . . 5591 1 817 . 1 1 88 88 GLN CA C 13 54.603 0.050 . 1 . . . . 285 . . . 5591 1 818 . 1 1 88 88 GLN HA H 1 5.436 0.005 . 1 . . . . 285 . . . 5591 1 819 . 1 1 88 88 GLN C C 13 177.950 0.050 . 1 . . . . 285 . . . 5591 1 820 . 1 1 88 88 GLN CB C 13 32.918 0.050 . 1 . . . . 285 . . . 5591 1 821 . 1 1 88 88 GLN HB2 H 1 1.978 0.005 . 2 . . . . 285 . . . 5591 1 822 . 1 1 88 88 GLN HB3 H 1 1.689 0.005 . 2 . . . . 285 . . . 5591 1 823 . 1 1 88 88 GLN CD C 13 175.428 0.050 . 1 . . . . 285 . . . 5591 1 824 . 1 1 88 88 GLN NE2 N 15 108.898 0.050 . 1 . . . . 285 . . . 5591 1 825 . 1 1 88 88 GLN HE21 H 1 7.069 0.005 . 1 . . . . 285 . . . 5591 1 826 . 1 1 88 88 GLN HE22 H 1 5.928 0.005 . 1 . . . . 285 . . . 5591 1 827 . 1 1 88 88 GLN HG2 H 1 2.279 0.005 . 1 . . . . 285 . . . 5591 1 828 . 1 1 89 89 CYS N N 15 121.704 0.050 . 1 . . . . 286 . . . 5591 1 829 . 1 1 89 89 CYS H H 1 8.355 0.005 . 1 . . . . 286 . . . 5591 1 830 . 1 1 89 89 CYS CA C 13 57.871 0.050 . 1 . . . . 286 . . . 5591 1 831 . 1 1 89 89 CYS HA H 1 4.636 0.005 . 1 . . . . 286 . . . 5591 1 832 . 1 1 89 89 CYS C C 13 178.141 0.050 . 1 . . . . 286 . . . 5591 1 833 . 1 1 89 89 CYS CB C 13 29.028 0.050 . 1 . . . . 286 . . . 5591 1 834 . 1 1 89 89 CYS HB2 H 1 2.208 0.005 . 2 . . . . 286 . . . 5591 1 835 . 1 1 89 89 CYS HB3 H 1 1.925 0.005 . 2 . . . . 286 . . . 5591 1 836 . 1 1 90 90 VAL N N 15 128.327 0.050 . 1 . . . . 287 . . . 5591 1 837 . 1 1 90 90 VAL H H 1 8.972 0.005 . 1 . . . . 287 . . . 5591 1 838 . 1 1 90 90 VAL CA C 13 61.213 0.050 . 1 . . . . 287 . . . 5591 1 839 . 1 1 90 90 VAL HA H 1 4.911 0.005 . 1 . . . . 287 . . . 5591 1 840 . 1 1 90 90 VAL C C 13 176.971 0.050 . 1 . . . . 287 . . . 5591 1 841 . 1 1 90 90 VAL CB C 13 34.471 0.050 . 1 . . . . 287 . . . 5591 1 842 . 1 1 90 90 VAL CG1 C 13 21.635 0.050 . 2 . . . . 287 . . . 5591 1 843 . 1 1 90 90 VAL HG11 H 1 0.802 0.005 . 2 . . . . 287 . . . 5591 1 844 . 1 1 90 90 VAL HG12 H 1 0.802 0.005 . 2 . . . . 287 . . . 5591 1 845 . 1 1 90 90 VAL HG13 H 1 0.802 0.005 . 2 . . . . 287 . . . 5591 1 846 . 1 1 90 90 VAL CG2 C 13 21.573 0.050 . 2 . . . . 287 . . . 5591 1 847 . 1 1 90 90 VAL HG21 H 1 0.763 0.005 . 2 . . . . 287 . . . 5591 1 848 . 1 1 90 90 VAL HG22 H 1 0.763 0.005 . 2 . . . . 287 . . . 5591 1 849 . 1 1 90 90 VAL HG23 H 1 0.763 0.005 . 2 . . . . 287 . . . 5591 1 850 . 1 1 91 91 VAL N N 15 127.621 0.050 . 1 . . . . 288 . . . 5591 1 851 . 1 1 91 91 VAL H H 1 8.887 0.005 . 1 . . . . 288 . . . 5591 1 852 . 1 1 91 91 VAL CA C 13 60.616 0.050 . 1 . . . . 288 . . . 5591 1 853 . 1 1 91 91 VAL HA H 1 4.323 0.005 . 1 . . . . 288 . . . 5591 1 854 . 1 1 91 91 VAL C C 13 177.029 0.050 . 1 . . . . 288 . . . 5591 1 855 . 1 1 91 91 VAL CB C 13 33.695 0.050 . 1 . . . . 288 . . . 5591 1 856 . 1 1 91 91 VAL HB H 1 1.523 0.005 . 1 . . . . 288 . . . 5591 1 857 . 1 1 91 91 VAL CG1 C 13 22.497 0.050 . 2 . . . . 288 . . . 5591 1 858 . 1 1 91 91 VAL HG11 H 1 0.629 0.005 . 2 . . . . 288 . . . 5591 1 859 . 1 1 91 91 VAL HG12 H 1 0.629 0.005 . 2 . . . . 288 . . . 5591 1 860 . 1 1 91 91 VAL HG13 H 1 0.629 0.005 . 2 . . . . 288 . . . 5591 1 861 . 1 1 91 91 VAL CG2 C 13 20.722 0.050 . 2 . . . . 288 . . . 5591 1 862 . 1 1 91 91 VAL HG21 H 1 0.452 0.005 . 2 . . . . 288 . . . 5591 1 863 . 1 1 91 91 VAL HG22 H 1 0.452 0.005 . 2 . . . . 288 . . . 5591 1 864 . 1 1 91 91 VAL HG23 H 1 0.452 0.005 . 2 . . . . 288 . . . 5591 1 865 . 1 1 92 92 GLY N N 15 117.910 0.050 . 1 . . . . 289 . . . 5591 1 866 . 1 1 92 92 GLY H H 1 8.911 0.005 . 1 . . . . 289 . . . 5591 1 867 . 1 1 92 92 GLY CA C 13 47.414 0.050 . 1 . . . . 289 . . . 5591 1 868 . 1 1 92 92 GLY C C 13 177.365 0.050 . 1 . . . . 289 . . . 5591 1 869 . 1 1 92 92 GLY HA3 H 1 4.747 0.005 . 1 . . . . 289 . . . 5591 1 870 . 1 1 93 93 GLY N N 15 111.525 0.050 . 1 . . . . 290 . . . 5591 1 871 . 1 1 93 93 GLY H H 1 8.531 0.005 . 1 . . . . 290 . . . 5591 1 872 . 1 1 93 93 GLY CA C 13 45.602 0.050 . 1 . . . . 290 . . . 5591 1 873 . 1 1 93 93 GLY HA2 H 1 4.747 0.005 . 1 . . . . 290 . . . 5591 1 874 . 1 1 93 93 GLY HA3 H 1 3.879 0.005 . 1 . . . . 290 . . . 5591 1 875 . 1 1 94 94 GLU N N 15 123.034 0.050 . 1 . . . . 291 . . . 5591 1 876 . 1 1 94 94 GLU H H 1 8.198 0.005 . 1 . . . . 291 . . . 5591 1 877 . 1 1 94 94 GLU CA C 13 55.541 0.050 . 1 . . . . 291 . . . 5591 1 878 . 1 1 94 94 GLU HA H 1 4.647 0.005 . 1 . . . . 291 . . . 5591 1 879 . 1 1 94 94 GLU C C 13 177.857 0.050 . 1 . . . . 291 . . . 5591 1 880 . 1 1 94 94 GLU CB C 13 32.659 0.050 . 1 . . . . 291 . . . 5591 1 881 . 1 1 94 94 GLU HB2 H 1 2.147 0.005 . 2 . . . . 291 . . . 5591 1 882 . 1 1 94 94 GLU HB3 H 1 1.922 0.005 . 2 . . . . 291 . . . 5591 1 883 . 1 1 94 94 GLU HG2 H 1 2.383 0.005 . 2 . . . . 291 . . . 5591 1 884 . 1 1 94 94 GLU HG3 H 1 2.285 0.005 . 2 . . . . 291 . . . 5591 1 885 . 1 1 94 94 GLU CD C 13 180.596 0.050 . 1 . . . . 291 . . . 5591 1 886 . 1 1 95 95 LYS N N 15 119.972 0.050 . 1 . . . . 292 . . . 5591 1 887 . 1 1 95 95 LYS H H 1 8.654 0.005 . 1 . . . . 292 . . . 5591 1 888 . 1 1 95 95 LYS CA C 13 54.801 0.050 . 1 . . . . 292 . . . 5591 1 889 . 1 1 95 95 LYS HA H 1 5.833 0.005 . 1 . . . . 292 . . . 5591 1 890 . 1 1 95 95 LYS C C 13 176.690 0.050 . 1 . . . . 292 . . . 5591 1 891 . 1 1 95 95 LYS CB C 13 37.060 0.050 . 1 . . . . 292 . . . 5591 1 892 . 1 1 95 95 LYS HB2 H 1 1.706 0.005 . 2 . . . . 292 . . . 5591 1 893 . 1 1 95 95 LYS HB3 H 1 1.619 0.005 . 2 . . . . 292 . . . 5591 1 894 . 1 1 95 95 LYS CG C 13 24.380 0.050 . 1 . . . . 292 . . . 5591 1 895 . 1 1 95 95 LYS HG2 H 1 1.280 0.005 . 2 . . . . 292 . . . 5591 1 896 . 1 1 95 95 LYS HG3 H 1 1.226 0.005 . 2 . . . . 292 . . . 5591 1 897 . 1 1 95 95 LYS CD C 13 29.973 0.050 . 1 . . . . 292 . . . 5591 1 898 . 1 1 95 95 LYS HD2 H 1 1.458 0.005 . 1 . . . . 292 . . . 5591 1 899 . 1 1 96 96 CYS N N 15 116.164 0.050 . 1 . . . . 293 . . . 5591 1 900 . 1 1 96 96 CYS H H 1 8.637 0.005 . 1 . . . . 293 . . . 5591 1 901 . 1 1 96 96 CYS CA C 13 56.195 0.050 . 1 . . . . 293 . . . 5591 1 902 . 1 1 96 96 CYS HA H 1 4.986 0.005 . 1 . . . . 293 . . . 5591 1 903 . 1 1 96 96 CYS C C 13 178.677 0.050 . 1 . . . . 293 . . . 5591 1 904 . 1 1 96 96 CYS CB C 13 30.589 0.050 . 1 . . . . 293 . . . 5591 1 905 . 1 1 96 96 CYS HB2 H 1 3.155 0.005 . 2 . . . . 293 . . . 5591 1 906 . 1 1 96 96 CYS HB3 H 1 2.435 0.005 . 2 . . . . 293 . . . 5591 1 907 . 1 1 97 97 SER N N 15 114.938 0.050 . 1 . . . . 294 . . . 5591 1 908 . 1 1 97 97 SER H H 1 8.400 0.005 . 1 . . . . 294 . . . 5591 1 909 . 1 1 97 97 SER CA C 13 57.689 0.050 . 1 . . . . 294 . . . 5591 1 910 . 1 1 97 97 SER HA H 1 5.624 0.005 . 1 . . . . 294 . . . 5591 1 911 . 1 1 97 97 SER C C 13 178.648 0.050 . 1 . . . . 294 . . . 5591 1 912 . 1 1 97 97 SER CB C 13 66.568 0.050 . 1 . . . . 294 . . . 5591 1 913 . 1 1 97 97 SER HB2 H 1 3.835 0.005 . 2 . . . . 294 . . . 5591 1 914 . 1 1 97 97 SER HB3 H 1 3.711 0.005 . 2 . . . . 294 . . . 5591 1 915 . 1 1 98 98 THR N N 15 118.229 0.050 . 1 . . . . 295 . . . 5591 1 916 . 1 1 98 98 THR H H 1 9.123 0.005 . 1 . . . . 295 . . . 5591 1 917 . 1 1 98 98 THR CA C 13 60.718 0.050 . 1 . . . . 295 . . . 5591 1 918 . 1 1 98 98 THR HA H 1 4.792 0.005 . 1 . . . . 295 . . . 5591 1 919 . 1 1 98 98 THR C C 13 178.478 0.050 . 1 . . . . 295 . . . 5591 1 920 . 1 1 98 98 THR CB C 13 68.898 0.050 . 1 . . . . 295 . . . 5591 1 921 . 1 1 98 98 THR HB H 1 4.288 0.005 . 1 . . . . 295 . . . 5591 1 922 . 1 1 98 98 THR CG2 C 13 20.473 0.050 . 1 . . . . 295 . . . 5591 1 923 . 1 1 98 98 THR HG21 H 1 1.220 0.005 . 1 . . . . 295 . . . 5591 1 924 . 1 1 98 98 THR HG22 H 1 1.220 0.005 . 1 . . . . 295 . . . 5591 1 925 . 1 1 98 98 THR HG23 H 1 1.220 0.005 . 1 . . . . 295 . . . 5591 1 926 . 1 1 99 99 GLU N N 15 123.785 0.050 . 1 . . . . 296 . . . 5591 1 927 . 1 1 99 99 GLU H H 1 8.131 0.005 . 1 . . . . 296 . . . 5591 1 928 . 1 1 99 99 GLU CA C 13 56.050 0.050 . 1 . . . . 296 . . . 5591 1 929 . 1 1 99 99 GLU HA H 1 4.974 0.005 . 1 . . . . 296 . . . 5591 1 930 . 1 1 99 99 GLU C C 13 178.356 0.050 . 1 . . . . 296 . . . 5591 1 931 . 1 1 99 99 GLU CB C 13 33.954 0.050 . 1 . . . . 296 . . . 5591 1 932 . 1 1 99 99 GLU HB2 H 1 1.925 0.005 . 2 . . . . 296 . . . 5591 1 933 . 1 1 99 99 GLU HB3 H 1 1.739 0.005 . 2 . . . . 296 . . . 5591 1 934 . 1 1 99 99 GLU HG2 H 1 2.304 0.005 . 2 . . . . 296 . . . 5591 1 935 . 1 1 99 99 GLU HG3 H 1 2.101 0.005 . 2 . . . . 296 . . . 5591 1 936 . 1 1 99 99 GLU CD C 13 180.774 0.050 . 1 . . . . 296 . . . 5591 1 937 . 1 1 100 100 LEU N N 15 124.381 0.050 . 1 . . . . 297 . . . 5591 1 938 . 1 1 100 100 LEU H H 1 8.614 0.005 . 1 . . . . 297 . . . 5591 1 939 . 1 1 100 100 LEU CA C 13 53.648 0.050 . 1 . . . . 297 . . . 5591 1 940 . 1 1 100 100 LEU HA H 1 5.023 0.005 . 1 . . . . 297 . . . 5591 1 941 . 1 1 100 100 LEU C C 13 177.772 0.050 . 1 . . . . 297 . . . 5591 1 942 . 1 1 100 100 LEU CB C 13 46.119 0.050 . 1 . . . . 297 . . . 5591 1 943 . 1 1 100 100 LEU HB2 H 1 2.427 0.005 . 2 . . . . 297 . . . 5591 1 944 . 1 1 100 100 LEU HB3 H 1 1.066 0.005 . 2 . . . . 297 . . . 5591 1 945 . 1 1 100 100 LEU CG C 13 28.585 0.050 . 1 . . . . 297 . . . 5591 1 946 . 1 1 100 100 LEU HG H 1 1.336 0.005 . 1 . . . . 297 . . . 5591 1 947 . 1 1 100 100 LEU CD1 C 13 26.121 0.050 . 1 . . . . 297 . . . 5591 1 948 . 1 1 100 100 LEU HD11 H 1 0.668 0.005 . 1 . . . . 297 . . . 5591 1 949 . 1 1 100 100 LEU HD12 H 1 0.668 0.005 . 1 . . . . 297 . . . 5591 1 950 . 1 1 100 100 LEU HD13 H 1 0.668 0.005 . 1 . . . . 297 . . . 5591 1 951 . 1 1 101 101 PHE N N 15 126.091 0.050 . 1 . . . . 298 . . . 5591 1 952 . 1 1 101 101 PHE H H 1 8.738 0.005 . 1 . . . . 298 . . . 5591 1 953 . 1 1 101 101 PHE CA C 13 55.747 0.050 . 1 . . . . 298 . . . 5591 1 954 . 1 1 101 101 PHE HA H 1 5.164 0.005 . 1 . . . . 298 . . . 5591 1 955 . 1 1 101 101 PHE C C 13 177.350 0.050 . 1 . . . . 298 . . . 5591 1 956 . 1 1 101 101 PHE CB C 13 41.201 0.050 . 1 . . . . 298 . . . 5591 1 957 . 1 1 101 101 PHE CD1 C 13 131.387 0.050 . 1 . . . . 298 . . . 5591 1 958 . 1 1 101 101 PHE HD1 H 1 7.345 0.005 . 2 . . . . 298 . . . 5591 1 959 . 1 1 101 101 PHE CD2 C 13 131.387 0.050 . 1 . . . . 298 . . . 5591 1 960 . 1 1 101 101 PHE HD2 H 1 7.298 0.005 . 2 . . . . 298 . . . 5591 1 961 . 1 1 101 101 PHE HB2 H 1 3.033 0.005 . 1 . . . . 298 . . . 5591 1 962 . 1 1 102 102 VAL N N 15 126.255 0.050 . 1 . . . . 299 . . . 5591 1 963 . 1 1 102 102 VAL H H 1 9.241 0.005 . 1 . . . . 299 . . . 5591 1 964 . 1 1 102 102 VAL CA C 13 61.288 0.050 . 1 . . . . 299 . . . 5591 1 965 . 1 1 102 102 VAL HA H 1 4.692 0.005 . 1 . . . . 299 . . . 5591 1 966 . 1 1 102 102 VAL C C 13 177.057 0.050 . 1 . . . . 299 . . . 5591 1 967 . 1 1 102 102 VAL CB C 13 32.142 0.050 . 1 . . . . 299 . . . 5591 1 968 . 1 1 102 102 VAL HB H 1 1.902 0.005 . 1 . . . . 299 . . . 5591 1 969 . 1 1 102 102 VAL CG1 C 13 20.447 0.050 . 2 . . . . 299 . . . 5591 1 970 . 1 1 102 102 VAL HG11 H 1 0.742 0.005 . 2 . . . . 299 . . . 5591 1 971 . 1 1 102 102 VAL HG12 H 1 0.742 0.005 . 2 . . . . 299 . . . 5591 1 972 . 1 1 102 102 VAL HG13 H 1 0.742 0.005 . 2 . . . . 299 . . . 5591 1 973 . 1 1 102 102 VAL CG2 C 13 20.719 0.050 . 2 . . . . 299 . . . 5591 1 974 . 1 1 102 102 VAL HG21 H 1 0.495 0.005 . 2 . . . . 299 . . . 5591 1 975 . 1 1 102 102 VAL HG22 H 1 0.495 0.005 . 2 . . . . 299 . . . 5591 1 976 . 1 1 102 102 VAL HG23 H 1 0.495 0.005 . 2 . . . . 299 . . . 5591 1 977 . 1 1 103 103 LYS N N 15 128.212 0.050 . 1 . . . . 300 . . . 5591 1 978 . 1 1 103 103 LYS H H 1 8.831 0.005 . 1 . . . . 300 . . . 5591 1 979 . 1 1 103 103 LYS CA C 13 54.643 0.050 . 1 . . . . 300 . . . 5591 1 980 . 1 1 103 103 LYS HA H 1 4.504 0.005 . 1 . . . . 300 . . . 5591 1 981 . 1 1 103 103 LYS C C 13 177.193 0.050 . 1 . . . . 300 . . . 5591 1 982 . 1 1 103 103 LYS CB C 13 34.212 0.050 . 1 . . . . 300 . . . 5591 1 983 . 1 1 103 103 LYS HB2 H 1 1.815 0.005 . 2 . . . . 300 . . . 5591 1 984 . 1 1 103 103 LYS HB3 H 1 1.620 0.005 . 2 . . . . 300 . . . 5591 1 985 . 1 1 103 103 LYS HG2 H 1 1.363 0.005 . 1 . . . . 300 . . . 5591 1 986 . 1 1 104 104 GLU N N 15 128.460 0.050 . 1 . . . . 301 . . . 5591 1 987 . 1 1 104 104 GLU H H 1 8.287 0.005 . 1 . . . . 301 . . . 5591 1 988 . 1 1 104 104 GLU CA C 13 58.988 0.050 . 1 . . . . 301 . . . 5591 1 989 . 1 1 104 104 GLU HA H 1 4.063 0.005 . 1 . . . . 301 . . . 5591 1 990 . 1 1 104 104 GLU C C 13 178.239 0.050 . 1 . . . . 301 . . . 5591 1 991 . 1 1 104 104 GLU CB C 13 31.106 0.050 . 1 . . . . 301 . . . 5591 1 992 . 1 1 104 104 GLU HB2 H 1 2.047 0.005 . 2 . . . . 301 . . . 5591 1 993 . 1 1 104 104 GLU HB3 H 1 1.960 0.005 . 2 . . . . 301 . . . 5591 1 994 . 1 1 104 104 GLU CG C 13 37.918 0.050 . 1 . . . . 301 . . . 5591 1 995 . 1 1 104 104 GLU HG2 H 1 2.266 0.005 . 2 . . . . 301 . . . 5591 1 996 . 1 1 104 104 GLU HG3 H 1 2.170 0.005 . 2 . . . . 301 . . . 5591 1 997 . 1 1 104 104 GLU CD C 13 181.143 0.050 . 1 . . . . 301 . . . 5591 1 stop_ save_