data_27850 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27850 _Entry.Title ; ENDD G5 domain ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-22 _Entry.Accession_date 2019-03-22 _Entry.Last_release_date 2019-03-22 _Entry.Original_release_date 2019-03-22 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Elan Eisenmesser . Z. . . 27850 2 Ying-Chih Chi . . . . 27850 3 Natasia Paukovich . . . . 27850 4 Jasmina Redzic . S. . . 27850 5 Jeremy Rahkola . T. . . 27850 6 Edward Janoff . N. . . 27850 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 27850 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 213 27850 '15N chemical shifts' 69 27850 '1H chemical shifts' 69 27850 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2020-02-21 2019-03-22 update BMRB 'update entry citation' 27850 1 . . 2019-04-24 2019-03-22 original author 'original release' 27850 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 27850 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31390088 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Streptococcus pneumoniae G5 domains bind different ligands ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full . _Citation.Journal_volume 28 _Citation.Journal_issue 10 _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 1797 _Citation.Page_last 1805 _Citation.Year 2019 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Natasia Paukovich N. . . . 27850 1 2 Jasmina Redzic J. S. . . 27850 1 3 Ying-Chih Chi Y. C. . . 27850 1 4 Jeremy Rahkola J. T. . . 27850 1 5 Aaron Issaian A. . . . 27850 1 6 Ashley Blue A. . . . 27850 1 7 Kirk Hansen K. C. . . 27850 1 8 Edward Janoff E. N. . . 27850 1 9 Elan Eisenmesser E. Z. . . 27850 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 27850 _Assembly.ID 1 _Assembly.Name 'ENDD G5 monomer' _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 . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'ENDD G5 domain' 1 $ENDD_G5_domain A . yes native no no . . . 27850 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ENDD_G5_domain _Entity.Sf_category entity _Entity.Sf_framecode ENDD_G5_domain _Entity.Entry_ID 27850 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ENDD_G5_domain _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 ; GSHSDQQKAPKLEVQEEKVA FHRQEHENAEMLVGEQRVII QGRDGLLRHVFEVDENGQRR LRSTEVIQEAIPEIVEIGTK V ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 81 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . 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 1502 GLY . 27850 1 2 1503 SER . 27850 1 3 1504 HIS . 27850 1 4 1505 SER . 27850 1 5 1506 ASP . 27850 1 6 1507 GLN . 27850 1 7 1508 GLN . 27850 1 8 1509 LYS . 27850 1 9 1510 ALA . 27850 1 10 1511 PRO . 27850 1 11 1512 LYS . 27850 1 12 1513 LEU . 27850 1 13 1514 GLU . 27850 1 14 1515 VAL . 27850 1 15 1516 GLN . 27850 1 16 1517 GLU . 27850 1 17 1518 GLU . 27850 1 18 1519 LYS . 27850 1 19 1520 VAL . 27850 1 20 1521 ALA . 27850 1 21 1522 PHE . 27850 1 22 1523 HIS . 27850 1 23 1524 ARG . 27850 1 24 1525 GLN . 27850 1 25 1526 GLU . 27850 1 26 1527 HIS . 27850 1 27 1528 GLU . 27850 1 28 1529 ASN . 27850 1 29 1530 ALA . 27850 1 30 1531 GLU . 27850 1 31 1532 MET . 27850 1 32 1533 LEU . 27850 1 33 1534 VAL . 27850 1 34 1535 GLY . 27850 1 35 1536 GLU . 27850 1 36 1537 GLN . 27850 1 37 1538 ARG . 27850 1 38 1539 VAL . 27850 1 39 1540 ILE . 27850 1 40 1541 ILE . 27850 1 41 1542 GLN . 27850 1 42 1543 GLY . 27850 1 43 1544 ARG . 27850 1 44 1545 ASP . 27850 1 45 1546 GLY . 27850 1 46 1547 LEU . 27850 1 47 1548 LEU . 27850 1 48 1549 ARG . 27850 1 49 1550 HIS . 27850 1 50 1551 VAL . 27850 1 51 1552 PHE . 27850 1 52 1553 GLU . 27850 1 53 1554 VAL . 27850 1 54 1555 ASP . 27850 1 55 1556 GLU . 27850 1 56 1557 ASN . 27850 1 57 1558 GLY . 27850 1 58 1559 GLN . 27850 1 59 1560 ARG . 27850 1 60 1561 ARG . 27850 1 61 1562 LEU . 27850 1 62 1563 ARG . 27850 1 63 1564 SER . 27850 1 64 1565 THR . 27850 1 65 1566 GLU . 27850 1 66 1567 VAL . 27850 1 67 1568 ILE . 27850 1 68 1569 GLN . 27850 1 69 1570 GLU . 27850 1 70 1571 ALA . 27850 1 71 1572 ILE . 27850 1 72 1573 PRO . 27850 1 73 1574 GLU . 27850 1 74 1575 ILE . 27850 1 75 1576 VAL . 27850 1 76 1577 GLU . 27850 1 77 1578 ILE . 27850 1 78 1579 GLY . 27850 1 79 1580 THR . 27850 1 80 1581 LYS . 27850 1 81 1582 VAL . 27850 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 27850 1 . SER 2 2 27850 1 . HIS 3 3 27850 1 . SER 4 4 27850 1 . ASP 5 5 27850 1 . GLN 6 6 27850 1 . GLN 7 7 27850 1 . LYS 8 8 27850 1 . ALA 9 9 27850 1 . PRO 10 10 27850 1 . LYS 11 11 27850 1 . LEU 12 12 27850 1 . GLU 13 13 27850 1 . VAL 14 14 27850 1 . GLN 15 15 27850 1 . GLU 16 16 27850 1 . GLU 17 17 27850 1 . LYS 18 18 27850 1 . VAL 19 19 27850 1 . ALA 20 20 27850 1 . PHE 21 21 27850 1 . HIS 22 22 27850 1 . ARG 23 23 27850 1 . GLN 24 24 27850 1 . GLU 25 25 27850 1 . HIS 26 26 27850 1 . GLU 27 27 27850 1 . ASN 28 28 27850 1 . ALA 29 29 27850 1 . GLU 30 30 27850 1 . MET 31 31 27850 1 . LEU 32 32 27850 1 . VAL 33 33 27850 1 . GLY 34 34 27850 1 . GLU 35 35 27850 1 . GLN 36 36 27850 1 . ARG 37 37 27850 1 . VAL 38 38 27850 1 . ILE 39 39 27850 1 . ILE 40 40 27850 1 . GLN 41 41 27850 1 . GLY 42 42 27850 1 . ARG 43 43 27850 1 . ASP 44 44 27850 1 . GLY 45 45 27850 1 . LEU 46 46 27850 1 . LEU 47 47 27850 1 . ARG 48 48 27850 1 . HIS 49 49 27850 1 . VAL 50 50 27850 1 . PHE 51 51 27850 1 . GLU 52 52 27850 1 . VAL 53 53 27850 1 . ASP 54 54 27850 1 . GLU 55 55 27850 1 . ASN 56 56 27850 1 . GLY 57 57 27850 1 . GLN 58 58 27850 1 . ARG 59 59 27850 1 . ARG 60 60 27850 1 . LEU 61 61 27850 1 . ARG 62 62 27850 1 . SER 63 63 27850 1 . THR 64 64 27850 1 . GLU 65 65 27850 1 . VAL 66 66 27850 1 . ILE 67 67 27850 1 . GLN 68 68 27850 1 . GLU 69 69 27850 1 . ALA 70 70 27850 1 . ILE 71 71 27850 1 . PRO 72 72 27850 1 . GLU 73 73 27850 1 . ILE 74 74 27850 1 . VAL 75 75 27850 1 . GLU 76 76 27850 1 . ILE 77 77 27850 1 . GLY 78 78 27850 1 . THR 79 79 27850 1 . LYS 80 80 27850 1 . VAL 81 81 27850 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 27850 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $ENDD_G5_domain . 1313 organism . 'Streptococcus pneumoniae' 'Streptococcus pneumoniae' . . Bacteria . Streptococcus pneumoniae . . . . . . . . . . . . . 27850 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 27850 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $ENDD_G5_domain . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pj401 . . . 27850 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27850 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'ENDD G5 domain' '[U-13C; U-15N; U-2H]' . . 1 $ENDD_G5_domain . . 0.420 . . mM . . . . 27850 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_conditions_1 _Sample_condition_list.Entry_ID 27850 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 0.15 . M 27850 1 pH 6.5 . pH 27850 1 pressure 1 . atm 27850 1 temperature 298 . K 27850 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 27850 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 27850 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 27850 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 27850 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27850 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 800 . . . 27850 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 27850 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27850 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 27850 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 glucose 'methyl carbon' . . . . ppm 0.2 internal indirect 1 . . . . . 27850 1 H 1 water protons . . . . ppm 4.78 internal indirect 1 . . . . . 27850 1 N 15 '[15N] ammonium chloride' nitrogen . . . . ppm 0.0 internal indirect 1 . . . . . 27850 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 27850 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27850 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID _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 7 7 GLN CA C 13 55.936 0.000 . 1 . . . . . 1508 Q CA . 27850 1 2 . 1 . 1 7 7 GLN CB C 13 29.338 0.000 . 1 . . . . . 1508 Q CB . 27850 1 3 . 1 . 1 7 7 GLN CG C 13 33.819 0.000 . 1 . . . . . 1508 Q CG . 27850 1 4 . 1 . 1 8 8 LYS H H 1 8.313 0.000 . 1 . . . . . 1509 K HN . 27850 1 5 . 1 . 1 8 8 LYS CA C 13 55.917 0.000 . 1 . . . . . 1509 K CA . 27850 1 6 . 1 . 1 8 8 LYS CB C 13 33.132 0.000 . 1 . . . . . 1509 K CB . 27850 1 7 . 1 . 1 8 8 LYS CG C 13 24.779 0.000 . 1 . . . . . 1509 K CG . 27850 1 8 . 1 . 1 8 8 LYS CD C 13 29.038 0.000 . 1 . . . . . 1509 K CD . 27850 1 9 . 1 . 1 8 8 LYS CE C 13 42.101 0.000 . 1 . . . . . 1509 K CE . 27850 1 10 . 1 . 1 8 8 LYS N N 15 122.938 0.000 . 1 . . . . . 1509 K N . 27850 1 11 . 1 . 1 9 9 ALA H H 1 8.297 0.000 . 1 . . . . . 1510 A HN . 27850 1 12 . 1 . 1 9 9 ALA CA C 13 50.401 0.000 . 1 . . . . . 1510 A CA . 27850 1 13 . 1 . 1 9 9 ALA CB C 13 18.159 0.000 . 1 . . . . . 1510 A CB . 27850 1 14 . 1 . 1 9 9 ALA N N 15 126.850 0.000 . 1 . . . . . 1510 A N . 27850 1 15 . 1 . 1 10 10 PRO CA C 13 62.732 0.000 . 1 . . . . . 1511 P CA . 27850 1 16 . 1 . 1 10 10 PRO CB C 13 32.274 0.000 . 1 . . . . . 1511 P CB . 27850 1 17 . 1 . 1 10 10 PRO CG C 13 27.171 0.000 . 1 . . . . . 1511 P CG . 27850 1 18 . 1 . 1 10 10 PRO CD C 13 50.373 0.000 . 1 . . . . . 1511 P CD . 27850 1 19 . 1 . 1 11 11 LYS H H 1 8.387 0.000 . 1 . . . . . 1512 K HN . 27850 1 20 . 1 . 1 11 11 LYS CA C 13 55.886 0.000 . 1 . . . . . 1512 K CA . 27850 1 21 . 1 . 1 11 11 LYS CB C 13 33.373 0.000 . 1 . . . . . 1512 K CB . 27850 1 22 . 1 . 1 11 11 LYS CG C 13 25.031 0.000 . 1 . . . . . 1512 K CG . 27850 1 23 . 1 . 1 11 11 LYS CD C 13 29.118 0.000 . 1 . . . . . 1512 K CD . 27850 1 24 . 1 . 1 11 11 LYS CE C 13 42.224 0.000 . 1 . . . . . 1512 K CE . 27850 1 25 . 1 . 1 11 11 LYS N N 15 122.346 0.000 . 1 . . . . . 1512 K N . 27850 1 26 . 1 . 1 12 12 LEU H H 1 8.233 0.000 . 1 . . . . . 1513 L HN . 27850 1 27 . 1 . 1 12 12 LEU CA C 13 53.299 0.000 . 1 . . . . . 1513 L CA . 27850 1 28 . 1 . 1 12 12 LEU CB C 13 43.754 0.000 . 1 . . . . . 1513 L CB . 27850 1 29 . 1 . 1 12 12 LEU CG C 13 25.408 0.000 . 1 . . . . . 1513 L CG . 27850 1 30 . 1 . 1 12 12 LEU CD1 C 13 23.241 0.000 . 1 . . . . . 1513 L CD1 . 27850 1 31 . 1 . 1 12 12 LEU N N 15 122.706 0.000 . 1 . . . . . 1513 L N . 27850 1 32 . 1 . 1 13 13 GLU H H 1 9.204 0.000 . 1 . . . . . 1514 E HN . 27850 1 33 . 1 . 1 13 13 GLU CA C 13 55.051 0.000 . 1 . . . . . 1514 E CA . 27850 1 34 . 1 . 1 13 13 GLU CB C 13 33.835 0.000 . 1 . . . . . 1514 E CB . 27850 1 35 . 1 . 1 13 13 GLU N N 15 123.376 0.000 . 1 . . . . . 1514 E N . 27850 1 36 . 1 . 1 14 14 VAL H H 1 8.658 0.000 . 1 . . . . . 1515 V HN . 27850 1 37 . 1 . 1 14 14 VAL CA C 13 60.960 0.000 . 1 . . . . . 1515 V CA . 27850 1 38 . 1 . 1 14 14 VAL CB C 13 33.681 0.000 . 1 . . . . . 1515 V CB . 27850 1 39 . 1 . 1 14 14 VAL CG1 C 13 21.443 0.000 . 1 . . . . . 1515 V CG# . 27850 1 40 . 1 . 1 14 14 VAL CG2 C 13 21.443 0.000 . 1 . . . . . 1515 V CG# . 27850 1 41 . 1 . 1 14 14 VAL N N 15 124.142 0.000 . 1 . . . . . 1515 V N . 27850 1 42 . 1 . 1 15 15 GLN H H 1 9.353 0.000 . 1 . . . . . 1516 Q HN . 27850 1 43 . 1 . 1 15 15 GLN CA C 13 54.560 0.000 . 1 . . . . . 1516 Q CA . 27850 1 44 . 1 . 1 15 15 GLN CB C 13 33.571 0.000 . 1 . . . . . 1516 Q CB . 27850 1 45 . 1 . 1 15 15 GLN N N 15 126.987 0.000 . 1 . . . . . 1516 Q N . 27850 1 46 . 1 . 1 16 16 GLU CA C 13 54.617 0.000 . 1 . . . . . 1517 E CA . 27850 1 47 . 1 . 1 16 16 GLU CB C 13 33.384 0.000 . 1 . . . . . 1517 E CB . 27850 1 48 . 1 . 1 17 17 GLU H H 1 8.898 0.000 . 1 . . . . . 1518 E HN . 27850 1 49 . 1 . 1 17 17 GLU CA C 13 54.656 0.000 . 1 . . . . . 1518 E CA . 27850 1 50 . 1 . 1 17 17 GLU CB C 13 34.114 0.000 . 1 . . . . . 1518 E CB . 27850 1 51 . 1 . 1 17 17 GLU CG C 13 35.639 0.000 . 1 . . . . . 1518 E CG . 27850 1 52 . 1 . 1 17 17 GLU N N 15 124.337 0.000 . 1 . . . . . 1518 E N . 27850 1 53 . 1 . 1 18 18 LYS H H 1 8.774 0.000 . 1 . . . . . 1519 K HN . 27850 1 54 . 1 . 1 18 18 LYS CA C 13 56.109 0.000 . 1 . . . . . 1519 K CA . 27850 1 55 . 1 . 1 18 18 LYS CB C 13 33.186 0.000 . 1 . . . . . 1519 K CB . 27850 1 56 . 1 . 1 18 18 LYS CG C 13 24.964 0.000 . 1 . . . . . 1519 K CG . 27850 1 57 . 1 . 1 18 18 LYS CD C 13 29.168 0.000 . 1 . . . . . 1519 K CD . 27850 1 58 . 1 . 1 18 18 LYS CE C 13 41.750 0.000 . 1 . . . . . 1519 K CE . 27850 1 59 . 1 . 1 18 18 LYS N N 15 127.319 0.000 . 1 . . . . . 1519 K N . 27850 1 60 . 1 . 1 19 19 VAL H H 1 7.911 0.000 . 1 . . . . . 1520 V HN . 27850 1 61 . 1 . 1 19 19 VAL CA C 13 60.607 0.000 . 1 . . . . . 1520 V CA . 27850 1 62 . 1 . 1 19 19 VAL CB C 13 33.736 0.000 . 1 . . . . . 1520 V CB . 27850 1 63 . 1 . 1 19 19 VAL CG1 C 13 20.536 0.000 . 1 . . . . . 1520 V CG# . 27850 1 64 . 1 . 1 19 19 VAL CG2 C 13 20.536 0.000 . 1 . . . . . 1520 V CG# . 27850 1 65 . 1 . 1 19 19 VAL N N 15 125.488 0.000 . 1 . . . . . 1520 V N . 27850 1 66 . 1 . 1 20 20 ALA H H 1 8.467 0.000 . 1 . . . . . 1521 A HN . 27850 1 67 . 1 . 1 20 20 ALA CA C 13 52.000 0.000 . 1 . . . . . 1521 A CA . 27850 1 68 . 1 . 1 20 20 ALA CB C 13 18.438 0.000 . 1 . . . . . 1521 A CB . 27850 1 69 . 1 . 1 20 20 ALA N N 15 129.971 0.000 . 1 . . . . . 1521 A N . 27850 1 70 . 1 . 1 21 21 PHE H H 1 7.548 0.000 . 1 . . . . . 1522 F HN . 27850 1 71 . 1 . 1 21 21 PHE CA C 13 56.756 0.000 . 1 . . . . . 1522 F CA . 27850 1 72 . 1 . 1 21 21 PHE CB C 13 39.619 0.000 . 1 . . . . . 1522 F CB . 27850 1 73 . 1 . 1 21 21 PHE N N 15 118.680 0.000 . 1 . . . . . 1522 F N . 27850 1 74 . 1 . 1 22 22 HIS H H 1 8.521 0.000 . 1 . . . . . 1523 H HN . 27850 1 75 . 1 . 1 22 22 HIS CA C 13 54.202 0.000 . 1 . . . . . 1523 H CA . 27850 1 76 . 1 . 1 22 22 HIS CB C 13 31.266 0.000 . 1 . . . . . 1523 H CB . 27850 1 77 . 1 . 1 22 22 HIS N N 15 119.545 0.000 . 1 . . . . . 1523 H N . 27850 1 78 . 1 . 1 23 23 ARG H H 1 8.560 0.000 . 1 . . . . . 1524 R HN . 27850 1 79 . 1 . 1 23 23 ARG CA C 13 55.226 0.000 . 1 . . . . . 1524 R CA . 27850 1 80 . 1 . 1 23 23 ARG CB C 13 32.697 0.000 . 1 . . . . . 1524 R CB . 27850 1 81 . 1 . 1 23 23 ARG CG C 13 28.520 0.000 . 1 . . . . . 1524 R CG . 27850 1 82 . 1 . 1 23 23 ARG CD C 13 44.006 0.000 . 1 . . . . . 1524 R CD . 27850 1 83 . 1 . 1 23 23 ARG N N 15 122.551 0.000 . 1 . . . . . 1524 R N . 27850 1 84 . 1 . 1 24 24 GLN H H 1 9.430 0.000 . 1 . . . . . 1525 Q HN . 27850 1 85 . 1 . 1 24 24 GLN CA C 13 54.415 0.000 . 1 . . . . . 1525 Q CA . 27850 1 86 . 1 . 1 24 24 GLN CB C 13 30.962 0.000 . 1 . . . . . 1525 Q CB . 27850 1 87 . 1 . 1 24 24 GLN N N 15 126.892 0.000 . 1 . . . . . 1525 Q N . 27850 1 88 . 1 . 1 25 25 GLU H H 1 8.598 0.000 . 1 . . . . . 1526 E HN . 27850 1 89 . 1 . 1 25 25 GLU CA C 13 54.719 0.000 . 1 . . . . . 1526 E CA . 27850 1 90 . 1 . 1 25 25 GLU CB C 13 31.456 0.000 . 1 . . . . . 1526 E CB . 27850 1 91 . 1 . 1 25 25 GLU CG C 13 36.485 0.000 . 1 . . . . . 1526 E CG . 27850 1 92 . 1 . 1 25 25 GLU N N 15 123.057 0.000 . 1 . . . . . 1526 E N . 27850 1 93 . 1 . 1 26 26 HIS H H 1 9.085 0.000 . 1 . . . . . 1527 H HN . 27850 1 94 . 1 . 1 26 26 HIS CA C 13 53.421 0.000 . 1 . . . . . 1527 H CA . 27850 1 95 . 1 . 1 26 26 HIS CB C 13 31.650 0.000 . 1 . . . . . 1527 H CB . 27850 1 96 . 1 . 1 26 26 HIS N N 15 121.794 0.000 . 1 . . . . . 1527 H N . 27850 1 97 . 1 . 1 27 27 GLU H H 1 8.898 0.000 . 1 . . . . . 1528 E HN . 27850 1 98 . 1 . 1 27 27 GLU CA C 13 57.202 0.000 . 1 . . . . . 1528 E CA . 27850 1 99 . 1 . 1 27 27 GLU CB C 13 30.444 0.000 . 1 . . . . . 1528 E CB . 27850 1 100 . 1 . 1 27 27 GLU CG C 13 36.749 0.000 . 1 . . . . . 1528 E CG . 27850 1 101 . 1 . 1 27 27 GLU N N 15 124.005 0.000 . 1 . . . . . 1528 E N . 27850 1 102 . 1 . 1 28 28 ASN H H 1 8.854 0.000 . 1 . . . . . 1529 N HN . 27850 1 103 . 1 . 1 28 28 ASN CA C 13 52.444 0.000 . 1 . . . . . 1529 N CA . 27850 1 104 . 1 . 1 28 28 ASN CB C 13 40.172 0.000 . 1 . . . . . 1529 N CB . 27850 1 105 . 1 . 1 28 28 ASN N N 15 121.645 0.000 . 1 . . . . . 1529 N N . 27850 1 106 . 1 . 1 29 29 ALA H H 1 8.727 0.000 . 1 . . . . . 1530 A HN . 27850 1 107 . 1 . 1 29 29 ALA CA C 13 52.977 0.000 . 1 . . . . . 1530 A CA . 27850 1 108 . 1 . 1 29 29 ALA CB C 13 18.554 0.000 . 1 . . . . . 1530 A CB . 27850 1 109 . 1 . 1 29 29 ALA N N 15 127.715 0.000 . 1 . . . . . 1530 A N . 27850 1 110 . 1 . 1 30 30 GLU H H 1 8.515 0.000 . 1 . . . . . 1531 E HN . 27850 1 111 . 1 . 1 30 30 GLU CA C 13 55.834 0.000 . 1 . . . . . 1531 E CA . 27850 1 112 . 1 . 1 30 30 GLU CB C 13 30.011 0.000 . 1 . . . . . 1531 E CB . 27850 1 113 . 1 . 1 30 30 GLU CG C 13 36.360 0.000 . 1 . . . . . 1531 E CG . 27850 1 114 . 1 . 1 30 30 GLU N N 15 114.703 0.000 . 1 . . . . . 1531 E N . 27850 1 115 . 1 . 1 31 31 MET H H 1 7.366 0.000 . 1 . . . . . 1532 M HN . 27850 1 116 . 1 . 1 31 31 MET CA C 13 54.308 0.000 . 1 . . . . . 1532 M CA . 27850 1 117 . 1 . 1 31 31 MET CB C 13 36.938 0.000 . 1 . . . . . 1532 M CB . 27850 1 118 . 1 . 1 31 31 MET N N 15 120.704 0.000 . 1 . . . . . 1532 M N . 27850 1 119 . 1 . 1 32 32 LEU CA C 13 54.915 0.000 . 1 . . . . . 1533 L CA . 27850 1 120 . 1 . 1 32 32 LEU CB C 13 42.573 0.000 . 1 . . . . . 1533 L CB . 27850 1 121 . 1 . 1 33 33 VAL H H 1 7.969 0.000 . 1 . . . . . 1534 V HN . 27850 1 122 . 1 . 1 33 33 VAL CA C 13 64.099 0.000 . 1 . . . . . 1534 V CA . 27850 1 123 . 1 . 1 33 33 VAL CB C 13 31.579 0.000 . 1 . . . . . 1534 V CB . 27850 1 124 . 1 . 1 33 33 VAL CG1 C 13 21.850 0.000 . 1 . . . . . 1534 V CG1 . 27850 1 125 . 1 . 1 33 33 VAL CG2 C 13 21.220 0.000 . 1 . . . . . 1534 V CG2 . 27850 1 126 . 1 . 1 33 33 VAL N N 15 120.122 0.000 . 1 . . . . . 1534 V N . 27850 1 127 . 1 . 1 34 34 GLY H H 1 8.906 0.000 . 1 . . . . . 1535 G HN . 27850 1 128 . 1 . 1 34 34 GLY CA C 13 44.623 0.000 . 1 . . . . . 1535 G CA . 27850 1 129 . 1 . 1 34 34 GLY N N 15 116.340 0.000 . 1 . . . . . 1535 G N . 27850 1 130 . 1 . 1 35 35 GLU H H 1 8.315 0.000 . 1 . . . . . 1536 E HN . 27850 1 131 . 1 . 1 35 35 GLU CA C 13 55.896 0.000 . 1 . . . . . 1536 E CA . 27850 1 132 . 1 . 1 35 35 GLU CB C 13 31.111 0.000 . 1 . . . . . 1536 E CB . 27850 1 133 . 1 . 1 35 35 GLU CG C 13 37.110 0.000 . 1 . . . . . 1536 E CG . 27850 1 134 . 1 . 1 35 35 GLU N N 15 121.132 0.000 . 1 . . . . . 1536 E N . 27850 1 135 . 1 . 1 36 36 GLN H H 1 8.472 0.000 . 1 . . . . . 1537 Q HN . 27850 1 136 . 1 . 1 36 36 GLN CA C 13 54.229 0.000 . 1 . . . . . 1537 Q CA . 27850 1 137 . 1 . 1 36 36 GLN CB C 13 32.684 0.000 . 1 . . . . . 1537 Q CB . 27850 1 138 . 1 . 1 36 36 GLN N N 15 119.397 0.000 . 1 . . . . . 1537 Q N . 27850 1 139 . 1 . 1 37 37 ARG H H 1 8.927 0.000 . 1 . . . . . 1538 R HN . 27850 1 140 . 1 . 1 37 37 ARG CA C 13 55.355 0.000 . 1 . . . . . 1538 R CA . 27850 1 141 . 1 . 1 37 37 ARG CB C 13 33.896 0.000 . 1 . . . . . 1538 R CB . 27850 1 142 . 1 . 1 37 37 ARG CG C 13 26.981 0.000 . 1 . . . . . 1538 R CG . 27850 1 143 . 1 . 1 37 37 ARG CD C 13 43.648 0.000 . 1 . . . . . 1538 R CD . 27850 1 144 . 1 . 1 37 37 ARG N N 15 120.722 0.000 . 1 . . . . . 1538 R N . 27850 1 145 . 1 . 1 38 38 VAL H H 1 9.015 0.000 . 1 . . . . . 1539 V HN . 27850 1 146 . 1 . 1 38 38 VAL CA C 13 63.721 0.000 . 1 . . . . . 1539 V CA . 27850 1 147 . 1 . 1 38 38 VAL CB C 13 31.353 0.000 . 1 . . . . . 1539 V CB . 27850 1 148 . 1 . 1 38 38 VAL CG1 C 13 21.346 0.000 . 1 . . . . . 1539 V CG# . 27850 1 149 . 1 . 1 38 38 VAL CG2 C 13 21.346 0.000 . 1 . . . . . 1539 V CG# . 27850 1 150 . 1 . 1 38 38 VAL N N 15 127.267 0.000 . 1 . . . . . 1539 V N . 27850 1 151 . 1 . 1 39 39 ILE H H 1 9.033 0.000 . 1 . . . . . 1540 I HN . 27850 1 152 . 1 . 1 39 39 ILE CA C 13 61.888 0.000 . 1 . . . . . 1540 I CA . 27850 1 153 . 1 . 1 39 39 ILE CB C 13 37.880 0.000 . 1 . . . . . 1540 I CB . 27850 1 154 . 1 . 1 39 39 ILE CG1 C 13 27.215 0.000 . 1 . . . . . 1540 I CG1 . 27850 1 155 . 1 . 1 39 39 ILE CG2 C 13 17.238 0.000 . 1 . . . . . 1540 I CG2 . 27850 1 156 . 1 . 1 39 39 ILE CD1 C 13 11.185 0.000 . 1 . . . . . 1540 I CD1 . 27850 1 157 . 1 . 1 39 39 ILE N N 15 129.314 0.000 . 1 . . . . . 1540 I N . 27850 1 158 . 1 . 1 40 40 ILE H H 1 7.379 0.000 . 1 . . . . . 1541 I HN . 27850 1 159 . 1 . 1 40 40 ILE CA C 13 60.021 0.000 . 1 . . . . . 1541 I CA . 27850 1 160 . 1 . 1 40 40 ILE CB C 13 41.148 0.000 . 1 . . . . . 1541 I CB . 27850 1 161 . 1 . 1 40 40 ILE CG1 C 13 27.345 0.000 . 1 . . . . . 1541 I CG1 . 27850 1 162 . 1 . 1 40 40 ILE CG2 C 13 16.822 0.000 . 1 . . . . . 1541 I CG2 . 27850 1 163 . 1 . 1 40 40 ILE CD1 C 13 12.141 0.000 . 1 . . . . . 1541 I CD1 . 27850 1 164 . 1 . 1 40 40 ILE N N 15 120.158 0.000 . 1 . . . . . 1541 I N . 27850 1 165 . 1 . 1 41 41 GLN H H 1 8.250 0.000 . 1 . . . . . 1542 Q HN . 27850 1 166 . 1 . 1 41 41 GLN CA C 13 55.640 0.000 . 1 . . . . . 1542 Q CA . 27850 1 167 . 1 . 1 41 41 GLN CB C 13 29.061 0.000 . 1 . . . . . 1542 Q CB . 27850 1 168 . 1 . 1 41 41 GLN CG C 13 33.810 0.000 . 1 . . . . . 1542 Q CG . 27850 1 169 . 1 . 1 41 41 GLN N N 15 125.459 0.000 . 1 . . . . . 1542 Q N . 27850 1 170 . 1 . 1 42 42 GLY H H 1 8.815 0.000 . 1 . . . . . 1543 G HN . 27850 1 171 . 1 . 1 42 42 GLY CA C 13 43.294 0.000 . 1 . . . . . 1543 G CA . 27850 1 172 . 1 . 1 42 42 GLY N N 15 110.659 0.000 . 1 . . . . . 1543 G N . 27850 1 173 . 1 . 1 43 43 ARG H H 1 8.650 0.000 . 1 . . . . . 1544 R HN . 27850 1 174 . 1 . 1 43 43 ARG CA C 13 55.514 0.000 . 1 . . . . . 1544 R CA . 27850 1 175 . 1 . 1 43 43 ARG CB C 13 34.334 0.000 . 1 . . . . . 1544 R CB . 27850 1 176 . 1 . 1 43 43 ARG N N 15 121.941 0.000 . 1 . . . . . 1544 R N . 27850 1 177 . 1 . 1 44 44 ASP H H 1 9.012 0.000 . 1 . . . . . 1545 D HN . 27850 1 178 . 1 . 1 44 44 ASP CA C 13 55.690 0.000 . 1 . . . . . 1545 D CA . 27850 1 179 . 1 . 1 44 44 ASP CB C 13 41.739 0.000 . 1 . . . . . 1545 D CB . 27850 1 180 . 1 . 1 44 44 ASP N N 15 127.417 0.000 . 1 . . . . . 1545 D N . 27850 1 181 . 1 . 1 45 45 GLY H H 1 9.540 0.000 . 1 . . . . . 1546 G HN . 27850 1 182 . 1 . 1 45 45 GLY CA C 13 43.269 0.000 . 1 . . . . . 1546 G CA . 27850 1 183 . 1 . 1 45 45 GLY N N 15 107.455 0.000 . 1 . . . . . 1546 G N . 27850 1 184 . 1 . 1 46 46 LEU H H 1 9.193 0.000 . 1 . . . . . 1547 L HN . 27850 1 185 . 1 . 1 46 46 LEU CA C 13 55.254 0.000 . 1 . . . . . 1547 L CA . 27850 1 186 . 1 . 1 46 46 LEU CB C 13 47.050 0.000 . 1 . . . . . 1547 L CB . 27850 1 187 . 1 . 1 46 46 LEU N N 15 122.781 0.000 . 1 . . . . . 1547 L N . 27850 1 188 . 1 . 1 47 47 LEU H H 1 9.162 0.000 . 1 . . . . . 1548 L HN . 27850 1 189 . 1 . 1 47 47 LEU CA C 13 52.699 0.000 . 1 . . . . . 1548 L CA . 27850 1 190 . 1 . 1 47 47 LEU CB C 13 45.211 0.000 . 1 . . . . . 1548 L CB . 27850 1 191 . 1 . 1 47 47 LEU CG C 13 24.987 0.000 . 1 . . . . . 1548 L CG . 27850 1 192 . 1 . 1 47 47 LEU N N 15 126.562 0.000 . 1 . . . . . 1548 L N . 27850 1 193 . 1 . 1 48 48 ARG H H 1 8.998 0.000 . 1 . . . . . 1549 R HN . 27850 1 194 . 1 . 1 48 48 ARG CA C 13 55.177 0.000 . 1 . . . . . 1549 R CA . 27850 1 195 . 1 . 1 48 48 ARG CB C 13 33.548 0.000 . 1 . . . . . 1549 R CB . 27850 1 196 . 1 . 1 48 48 ARG CG C 13 28.167 0.000 . 1 . . . . . 1549 R CG . 27850 1 197 . 1 . 1 48 48 ARG CD C 13 43.476 0.000 . 1 . . . . . 1549 R CD . 27850 1 198 . 1 . 1 48 48 ARG N N 15 121.013 0.000 . 1 . . . . . 1549 R N . 27850 1 199 . 1 . 1 49 49 HIS H H 1 9.277 0.000 . 1 . . . . . 1550 H HN . 27850 1 200 . 1 . 1 49 49 HIS CA C 13 54.173 0.000 . 1 . . . . . 1550 H CA . 27850 1 201 . 1 . 1 49 49 HIS CB C 13 33.687 0.000 . 1 . . . . . 1550 H CB . 27850 1 202 . 1 . 1 49 49 HIS N N 15 128.220 0.000 . 1 . . . . . 1550 H N . 27850 1 203 . 1 . 1 50 50 VAL H H 1 8.746 0.000 . 1 . . . . . 1551 V HN . 27850 1 204 . 1 . 1 50 50 VAL CA C 13 61.805 0.000 . 1 . . . . . 1551 V CA . 27850 1 205 . 1 . 1 50 50 VAL CB C 13 32.905 0.000 . 1 . . . . . 1551 V CB . 27850 1 206 . 1 . 1 50 50 VAL CG1 C 13 22.238 0.000 . 1 . . . . . 1551 V CG1 . 27850 1 207 . 1 . 1 50 50 VAL CG2 C 13 21.045 0.000 . 1 . . . . . 1551 V CG2 . 27850 1 208 . 1 . 1 50 50 VAL N N 15 121.758 0.000 . 1 . . . . . 1551 V N . 27850 1 209 . 1 . 1 51 51 PHE H H 1 9.614 0.000 . 1 . . . . . 1552 F HN . 27850 1 210 . 1 . 1 51 51 PHE CA C 13 56.484 0.000 . 1 . . . . . 1552 F CA . 27850 1 211 . 1 . 1 51 51 PHE CB C 13 42.093 0.000 . 1 . . . . . 1552 F CB . 27850 1 212 . 1 . 1 51 51 PHE N N 15 125.570 0.000 . 1 . . . . . 1552 F N . 27850 1 213 . 1 . 1 52 52 GLU H H 1 9.182 0.000 . 1 . . . . . 1553 E HN . 27850 1 214 . 1 . 1 52 52 GLU CA C 13 54.498 0.000 . 1 . . . . . 1553 E CA . 27850 1 215 . 1 . 1 52 52 GLU CB C 13 32.295 0.000 . 1 . . . . . 1553 E CB . 27850 1 216 . 1 . 1 52 52 GLU N N 15 120.093 0.000 . 1 . . . . . 1553 E N . 27850 1 217 . 1 . 1 53 53 VAL H H 1 8.894 0.000 . 1 . . . . . 1554 V HN . 27850 1 218 . 1 . 1 53 53 VAL CA C 13 61.325 0.000 . 1 . . . . . 1554 V CA . 27850 1 219 . 1 . 1 53 53 VAL CB C 13 33.046 0.000 . 1 . . . . . 1554 V CB . 27850 1 220 . 1 . 1 53 53 VAL CG1 C 13 20.879 0.000 . 1 . . . . . 1554 V CG# . 27850 1 221 . 1 . 1 53 53 VAL CG2 C 13 20.879 0.000 . 1 . . . . . 1554 V CG# . 27850 1 222 . 1 . 1 53 53 VAL N N 15 125.378 0.000 . 1 . . . . . 1554 V N . 27850 1 223 . 1 . 1 54 54 ASP H H 1 8.523 0.000 . 1 . . . . . 1555 D HN . 27850 1 224 . 1 . 1 54 54 ASP CA C 13 52.871 0.000 . 1 . . . . . 1555 D CA . 27850 1 225 . 1 . 1 54 54 ASP CB C 13 41.709 0.000 . 1 . . . . . 1555 D CB . 27850 1 226 . 1 . 1 54 54 ASP N N 15 127.661 0.000 . 1 . . . . . 1555 D N . 27850 1 227 . 1 . 1 55 55 GLU H H 1 9.100 0.000 . 1 . . . . . 1556 E HN . 27850 1 228 . 1 . 1 55 55 GLU CA C 13 58.710 0.000 . 1 . . . . . 1556 E CA . 27850 1 229 . 1 . 1 55 55 GLU CB C 13 28.857 0.000 . 1 . . . . . 1556 E CB . 27850 1 230 . 1 . 1 55 55 GLU N N 15 118.384 0.000 . 1 . . . . . 1556 E N . 27850 1 231 . 1 . 1 56 56 ASN H H 1 8.273 0.000 . 1 . . . . . 1557 N HN . 27850 1 232 . 1 . 1 56 56 ASN CA C 13 52.689 0.000 . 1 . . . . . 1557 N CA . 27850 1 233 . 1 . 1 56 56 ASN CB C 13 39.148 0.000 . 1 . . . . . 1557 N CB . 27850 1 234 . 1 . 1 56 56 ASN N N 15 116.816 0.000 . 1 . . . . . 1557 N N . 27850 1 235 . 1 . 1 57 57 GLY H H 1 8.139 0.000 . 1 . . . . . 1558 G HN . 27850 1 236 . 1 . 1 57 57 GLY CA C 13 45.372 0.000 . 1 . . . . . 1558 G CA . 27850 1 237 . 1 . 1 57 57 GLY N N 15 108.866 0.000 . 1 . . . . . 1558 G N . 27850 1 238 . 1 . 1 58 58 GLN CA C 13 55.725 0.000 . 1 . . . . . 1559 Q CA . 27850 1 239 . 1 . 1 58 58 GLN CB C 13 28.746 0.000 . 1 . . . . . 1559 Q CB . 27850 1 240 . 1 . 1 59 59 ARG H H 1 8.590 0.000 . 1 . . . . . 1560 R HN . 27850 1 241 . 1 . 1 59 59 ARG CA C 13 55.290 0.000 . 1 . . . . . 1560 R CA . 27850 1 242 . 1 . 1 59 59 ARG CB C 13 32.905 0.000 . 1 . . . . . 1560 R CB . 27850 1 243 . 1 . 1 59 59 ARG N N 15 124.056 0.000 . 1 . . . . . 1560 R N . 27850 1 244 . 1 . 1 60 60 ARG H H 1 9.102 0.000 . 1 . . . . . 1561 R HN . 27850 1 245 . 1 . 1 60 60 ARG CA C 13 54.504 0.000 . 1 . . . . . 1561 R CA . 27850 1 246 . 1 . 1 60 60 ARG CB C 13 33.302 0.000 . 1 . . . . . 1561 R CB . 27850 1 247 . 1 . 1 60 60 ARG N N 15 123.592 0.000 . 1 . . . . . 1561 R N . 27850 1 248 . 1 . 1 61 61 LEU H H 1 8.992 0.000 . 1 . . . . . 1562 L HN . 27850 1 249 . 1 . 1 61 61 LEU CA C 13 56.461 0.000 . 1 . . . . . 1562 L CA . 27850 1 250 . 1 . 1 61 61 LEU CB C 13 41.834 0.000 . 1 . . . . . 1562 L CB . 27850 1 251 . 1 . 1 61 61 LEU CG C 13 25.757 0.000 . 1 . . . . . 1562 L CG . 27850 1 252 . 1 . 1 61 61 LEU CD1 C 13 22.728 0.000 . 1 . . . . . 1562 L CD1 . 27850 1 253 . 1 . 1 61 61 LEU N N 15 128.221 0.000 . 1 . . . . . 1562 L N . 27850 1 254 . 1 . 1 62 62 ARG H H 1 9.527 0.000 . 1 . . . . . 1563 R HN . 27850 1 255 . 1 . 1 62 62 ARG CA C 13 56.779 0.000 . 1 . . . . . 1563 R CA . 27850 1 256 . 1 . 1 62 62 ARG CB C 13 31.987 0.000 . 1 . . . . . 1563 R CB . 27850 1 257 . 1 . 1 62 62 ARG CG C 13 26.837 0.000 . 1 . . . . . 1563 R CG . 27850 1 258 . 1 . 1 62 62 ARG CD C 13 43.484 0.000 . 1 . . . . . 1563 R CD . 27850 1 259 . 1 . 1 62 62 ARG N N 15 128.887 0.000 . 1 . . . . . 1563 R N . 27850 1 260 . 1 . 1 63 63 SER H H 1 7.695 0.000 . 1 . . . . . 1564 S HN . 27850 1 261 . 1 . 1 63 63 SER CA C 13 57.698 0.000 . 1 . . . . . 1564 S CA . 27850 1 262 . 1 . 1 63 63 SER CB C 13 65.232 0.000 . 1 . . . . . 1564 S CB . 27850 1 263 . 1 . 1 63 63 SER N N 15 110.415 0.000 . 1 . . . . . 1564 S N . 27850 1 264 . 1 . 1 64 64 THR H H 1 8.385 0.000 . 1 . . . . . 1565 T HN . 27850 1 265 . 1 . 1 64 64 THR CA C 13 62.655 0.000 . 1 . . . . . 1565 T CA . 27850 1 266 . 1 . 1 64 64 THR CB C 13 71.871 0.000 . 1 . . . . . 1565 T CB . 27850 1 267 . 1 . 1 64 64 THR N N 15 117.695 0.000 . 1 . . . . . 1565 T N . 27850 1 268 . 1 . 1 65 65 GLU H H 1 8.962 0.000 . 1 . . . . . 1566 E HN . 27850 1 269 . 1 . 1 65 65 GLU CA C 13 54.006 0.000 . 1 . . . . . 1566 E CA . 27850 1 270 . 1 . 1 65 65 GLU CB C 13 33.466 0.000 . 1 . . . . . 1566 E CB . 27850 1 271 . 1 . 1 65 65 GLU N N 15 127.050 0.000 . 1 . . . . . 1566 E N . 27850 1 272 . 1 . 1 66 66 VAL H H 1 8.970 0.000 . 1 . . . . . 1567 V HN . 27850 1 273 . 1 . 1 66 66 VAL CA C 13 62.954 0.000 . 1 . . . . . 1567 V CA . 27850 1 274 . 1 . 1 66 66 VAL CB C 13 31.030 0.000 . 1 . . . . . 1567 V CB . 27850 1 275 . 1 . 1 66 66 VAL CG1 C 13 20.604 0.000 . 1 . . . . . 1567 V CG# . 27850 1 276 . 1 . 1 66 66 VAL CG2 C 13 20.604 0.000 . 1 . . . . . 1567 V CG# . 27850 1 277 . 1 . 1 66 66 VAL N N 15 125.735 0.000 . 1 . . . . . 1567 V N . 27850 1 278 . 1 . 1 67 67 ILE H H 1 8.396 0.000 . 1 . . . . . 1568 I HN . 27850 1 279 . 1 . 1 67 67 ILE CA C 13 61.214 0.000 . 1 . . . . . 1568 I CA . 27850 1 280 . 1 . 1 67 67 ILE CB C 13 36.662 0.000 . 1 . . . . . 1568 I CB . 27850 1 281 . 1 . 1 67 67 ILE CG1 C 13 27.311 0.000 . 1 . . . . . 1568 I CG1 . 27850 1 282 . 1 . 1 67 67 ILE CG2 C 13 17.344 0.000 . 1 . . . . . 1568 I CG2 . 27850 1 283 . 1 . 1 67 67 ILE CD1 C 13 10.354 0.000 . 1 . . . . . 1568 I CD1 . 27850 1 284 . 1 . 1 67 67 ILE N N 15 129.738 0.000 . 1 . . . . . 1568 I N . 27850 1 285 . 1 . 1 68 68 GLN H H 1 7.918 0.000 . 1 . . . . . 1569 Q HN . 27850 1 286 . 1 . 1 68 68 GLN CA C 13 54.717 0.000 . 1 . . . . . 1569 Q CA . 27850 1 287 . 1 . 1 68 68 GLN CB C 13 32.591 0.000 . 1 . . . . . 1569 Q CB . 27850 1 288 . 1 . 1 68 68 GLN N N 15 117.139 0.000 . 1 . . . . . 1569 Q N . 27850 1 289 . 1 . 1 69 69 GLU H H 1 9.016 0.000 . 1 . . . . . 1570 E HN . 27850 1 290 . 1 . 1 69 69 GLU CA C 13 56.151 0.000 . 1 . . . . . 1570 E CA . 27850 1 291 . 1 . 1 69 69 GLU CB C 13 30.173 0.000 . 1 . . . . . 1570 E CB . 27850 1 292 . 1 . 1 69 69 GLU CG C 13 36.104 0.000 . 1 . . . . . 1570 E CG . 27850 1 293 . 1 . 1 69 69 GLU N N 15 127.038 0.000 . 1 . . . . . 1570 E N . 27850 1 294 . 1 . 1 70 70 ALA H H 1 8.837 0.000 . 1 . . . . . 1571 A HN . 27850 1 295 . 1 . 1 70 70 ALA CA C 13 52.212 0.000 . 1 . . . . . 1571 A CA . 27850 1 296 . 1 . 1 70 70 ALA CB C 13 18.941 0.000 . 1 . . . . . 1571 A CB . 27850 1 297 . 1 . 1 70 70 ALA N N 15 127.008 0.000 . 1 . . . . . 1571 A N . 27850 1 298 . 1 . 1 71 71 ILE H H 1 9.215 0.000 . 1 . . . . . 1572 I HN . 27850 1 299 . 1 . 1 71 71 ILE CA C 13 57.689 0.000 . 1 . . . . . 1572 I CA . 27850 1 300 . 1 . 1 71 71 ILE CB C 13 40.185 0.000 . 1 . . . . . 1572 I CB . 27850 1 301 . 1 . 1 71 71 ILE N N 15 126.391 0.000 . 1 . . . . . 1572 I N . 27850 1 302 . 1 . 1 72 72 PRO CA C 13 62.622 0.000 . 1 . . . . . 1573 P CA . 27850 1 303 . 1 . 1 72 72 PRO CB C 13 31.923 0.000 . 1 . . . . . 1573 P CB . 27850 1 304 . 1 . 1 73 73 GLU H H 1 7.936 0.000 . 1 . . . . . 1574 E HN . 27850 1 305 . 1 . 1 73 73 GLU CA C 13 54.707 0.000 . 1 . . . . . 1574 E CA . 27850 1 306 . 1 . 1 73 73 GLU CB C 13 33.114 0.000 . 1 . . . . . 1574 E CB . 27850 1 307 . 1 . 1 73 73 GLU CG C 13 37.134 0.000 . 1 . . . . . 1574 E CG . 27850 1 308 . 1 . 1 73 73 GLU N N 15 120.506 0.000 . 1 . . . . . 1574 E N . 27850 1 309 . 1 . 1 74 74 ILE H H 1 8.512 0.000 . 1 . . . . . 1575 I HN . 27850 1 310 . 1 . 1 74 74 ILE CA C 13 59.591 0.000 . 1 . . . . . 1575 I CA . 27850 1 311 . 1 . 1 74 74 ILE CB C 13 37.915 0.000 . 1 . . . . . 1575 I CB . 27850 1 312 . 1 . 1 74 74 ILE CG1 C 13 26.665 0.000 . 1 . . . . . 1575 I CG1 . 27850 1 313 . 1 . 1 74 74 ILE CG2 C 13 16.774 0.000 . 1 . . . . . 1575 I CG2 . 27850 1 314 . 1 . 1 74 74 ILE CD1 C 13 11.912 0.000 . 1 . . . . . 1575 I CD1 . 27850 1 315 . 1 . 1 74 74 ILE N N 15 127.458 0.000 . 1 . . . . . 1575 I N . 27850 1 316 . 1 . 1 75 75 VAL H H 1 8.524 0.000 . 1 . . . . . 1576 V HN . 27850 1 317 . 1 . 1 75 75 VAL CA C 13 59.583 0.000 . 1 . . . . . 1576 V CA . 27850 1 318 . 1 . 1 75 75 VAL CB C 13 35.892 0.000 . 1 . . . . . 1576 V CB . 27850 1 319 . 1 . 1 75 75 VAL CG1 C 13 21.522 0.000 . 1 . . . . . 1576 V CG# . 27850 1 320 . 1 . 1 75 75 VAL CG2 C 13 21.522 0.000 . 1 . . . . . 1576 V CG# . 27850 1 321 . 1 . 1 75 75 VAL N N 15 126.807 0.000 . 1 . . . . . 1576 V N . 27850 1 322 . 1 . 1 76 76 GLU H H 1 9.071 0.000 . 1 . . . . . 1577 E HN . 27850 1 323 . 1 . 1 76 76 GLU CA C 13 54.144 0.000 . 1 . . . . . 1577 E CA . 27850 1 324 . 1 . 1 76 76 GLU CB C 13 32.457 0.000 . 1 . . . . . 1577 E CB . 27850 1 325 . 1 . 1 76 76 GLU CG C 13 37.002 0.000 . 1 . . . . . 1577 E CG . 27850 1 326 . 1 . 1 76 76 GLU N N 15 125.252 0.000 . 1 . . . . . 1577 E N . 27850 1 327 . 1 . 1 77 77 ILE H H 1 8.541 0.000 . 1 . . . . . 1578 I HN . 27850 1 328 . 1 . 1 77 77 ILE CA C 13 57.980 0.000 . 1 . . . . . 1578 I CA . 27850 1 329 . 1 . 1 77 77 ILE CB C 13 40.485 0.000 . 1 . . . . . 1578 I CB . 27850 1 330 . 1 . 1 77 77 ILE CG1 C 13 26.613 0.000 . 1 . . . . . 1578 I CG1 . 27850 1 331 . 1 . 1 77 77 ILE CG2 C 13 17.979 0.000 . 1 . . . . . 1578 I CG2 . 27850 1 332 . 1 . 1 77 77 ILE CD1 C 13 13.119 0.000 . 1 . . . . . 1578 I CD1 . 27850 1 333 . 1 . 1 77 77 ILE N N 15 119.057 0.000 . 1 . . . . . 1578 I N . 27850 1 334 . 1 . 1 78 78 GLY H H 1 8.434 0.000 . 1 . . . . . 1579 G HN . 27850 1 335 . 1 . 1 78 78 GLY CA C 13 47.371 0.000 . 1 . . . . . 1579 G CA . 27850 1 336 . 1 . 1 78 78 GLY N N 15 110.803 0.000 . 1 . . . . . 1579 G N . 27850 1 337 . 1 . 1 79 79 THR H H 1 7.451 0.000 . 1 . . . . . 1580 T HN . 27850 1 338 . 1 . 1 79 79 THR CA C 13 60.596 0.000 . 1 . . . . . 1580 T CA . 27850 1 339 . 1 . 1 79 79 THR CB C 13 69.857 0.000 . 1 . . . . . 1580 T CB . 27850 1 340 . 1 . 1 79 79 THR N N 15 110.037 0.000 . 1 . . . . . 1580 T N . 27850 1 341 . 1 . 1 80 80 LYS H H 1 9.064 0.000 . 1 . . . . . 1581 K HN . 27850 1 342 . 1 . 1 80 80 LYS CA C 13 58.546 0.000 . 1 . . . . . 1581 K CA . 27850 1 343 . 1 . 1 80 80 LYS CB C 13 33.008 0.000 . 1 . . . . . 1581 K CB . 27850 1 344 . 1 . 1 80 80 LYS CG C 13 25.148 0.000 . 1 . . . . . 1581 K CG . 27850 1 345 . 1 . 1 80 80 LYS CD C 13 29.649 0.000 . 1 . . . . . 1581 K CD . 27850 1 346 . 1 . 1 80 80 LYS CE C 13 42.198 0.000 . 1 . . . . . 1581 K CE . 27850 1 347 . 1 . 1 80 80 LYS N N 15 126.926 0.000 . 1 . . . . . 1581 K N . 27850 1 348 . 1 . 1 81 81 VAL H H 1 7.751 0.000 . 1 . . . . . 1582 V HN . 27850 1 349 . 1 . 1 81 81 VAL CA C 13 63.657 0.000 . 1 . . . . . 1582 V CA . 27850 1 350 . 1 . 1 81 81 VAL CB C 13 33.112 0.000 . 1 . . . . . 1582 V CB . 27850 1 351 . 1 . 1 81 81 VAL N N 15 129.729 0.000 . 1 . . . . . 1582 V N . 27850 1 stop_ save_