data_52702 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52702 _Entry.Title ; Backbone Chemical Shift Assignments of CaV1.2 PCRD with S1700D ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2024-11-15 _Entry.Accession_date 2024-11-15 _Entry.Last_release_date 2024-11-18 _Entry.Original_release_date 2024-11-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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 1 _Entry.Generated_software_label $software_1 _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 Effibe Ahoulou . O. . . 52702 2 Deepak Yadav . K. . . 52702 3 David Anderson . E. . . 52702 4 James Ames . B. . . 52702 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52702 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 151 52702 '15N chemical shifts' 43 52702 '1H chemical shifts' 169 52702 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 . . 2025-11-20 . original BMRB . 52702 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52702 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40238689 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; L-Type Voltage-Gated Ca2+ Channel C-Terminal Proximal and Distal Domains (PCRD and DCRD) Bind to the IQ-Motif and May Modulate Channel Function ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 64 _Citation.Journal_issue 9 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1520-4995 _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 1933 _Citation.Page_last 1942 _Citation.Year 2025 _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 'Deepak Kumar' Yadav D. K. . . 52702 1 2 Effibe Ahoulou E. O. . . 52702 1 3 David Anderson D. E. . . 52702 1 4 Aritra Bej A. . . . 52702 1 5 Johannes Hell J. W. . . 52702 1 6 James Ames J. B. . . 52702 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'CaV1.2, voltage-gated calcium channel' 52702 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52702 _Assembly.ID 1 _Assembly.Name PCRD _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 10074 _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 PCRD 1 $entity_1 . . yes native no no . . . 52702 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52702 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; SLQAGLRTLHDIGPEIRRAI DGDLTAEEELDKAMKEAVSA ASEDDIFRRAGGLFGNHVSY YQSDSRSNFPQ ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'The sequence corresponds to the CaV1.2 proximal C-terminal regulatory domain (called PCRD) with S1700D mutation.' _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 71 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation S1700D _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 10074 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details 'First residue (S) has residue number 1653. The final residue (Q ) number is 1723.' _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 1653 SER . 52702 1 2 1654 LEU . 52702 1 3 1655 GLN . 52702 1 4 1656 ALA . 52702 1 5 1657 GLY . 52702 1 6 1658 LEU . 52702 1 7 1659 ARG . 52702 1 8 1660 THR . 52702 1 9 1661 LEU . 52702 1 10 1662 HIS . 52702 1 11 1663 ASP . 52702 1 12 1664 ILE . 52702 1 13 1665 GLY . 52702 1 14 1666 PRO . 52702 1 15 1667 GLU . 52702 1 16 1668 ILE . 52702 1 17 1669 ARG . 52702 1 18 1670 ARG . 52702 1 19 1671 ALA . 52702 1 20 1672 ILE . 52702 1 21 1673 ASP . 52702 1 22 1674 GLY . 52702 1 23 1675 ASP . 52702 1 24 1676 LEU . 52702 1 25 1677 THR . 52702 1 26 1678 ALA . 52702 1 27 1679 GLU . 52702 1 28 1680 GLU . 52702 1 29 1681 GLU . 52702 1 30 1682 LEU . 52702 1 31 1683 ASP . 52702 1 32 1684 LYS . 52702 1 33 1685 ALA . 52702 1 34 1686 MET . 52702 1 35 1687 LYS . 52702 1 36 1688 GLU . 52702 1 37 1689 ALA . 52702 1 38 1690 VAL . 52702 1 39 1691 SER . 52702 1 40 1692 ALA . 52702 1 41 1693 ALA . 52702 1 42 1694 SER . 52702 1 43 1695 GLU . 52702 1 44 1696 ASP . 52702 1 45 1697 ASP . 52702 1 46 1698 ILE . 52702 1 47 1699 PHE . 52702 1 48 1700 ARG . 52702 1 49 1701 ARG . 52702 1 50 1702 ALA . 52702 1 51 1703 GLY . 52702 1 52 1704 GLY . 52702 1 53 1705 LEU . 52702 1 54 1706 PHE . 52702 1 55 1707 GLY . 52702 1 56 1708 ASN . 52702 1 57 1709 HIS . 52702 1 58 1710 VAL . 52702 1 59 1711 SER . 52702 1 60 1712 TYR . 52702 1 61 1713 TYR . 52702 1 62 1714 GLN . 52702 1 63 1715 SER . 52702 1 64 1716 ASP . 52702 1 65 1717 SER . 52702 1 66 1718 ARG . 52702 1 67 1719 SER . 52702 1 68 1720 ASN . 52702 1 69 1721 PHE . 52702 1 70 1722 PRO . 52702 1 71 1723 GLN . 52702 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . SER 1 1 52702 1 . LEU 2 2 52702 1 . GLN 3 3 52702 1 . ALA 4 4 52702 1 . GLY 5 5 52702 1 . LEU 6 6 52702 1 . ARG 7 7 52702 1 . THR 8 8 52702 1 . LEU 9 9 52702 1 . HIS 10 10 52702 1 . ASP 11 11 52702 1 . ILE 12 12 52702 1 . GLY 13 13 52702 1 . PRO 14 14 52702 1 . GLU 15 15 52702 1 . ILE 16 16 52702 1 . ARG 17 17 52702 1 . ARG 18 18 52702 1 . ALA 19 19 52702 1 . ILE 20 20 52702 1 . ASP 21 21 52702 1 . GLY 22 22 52702 1 . ASP 23 23 52702 1 . LEU 24 24 52702 1 . THR 25 25 52702 1 . ALA 26 26 52702 1 . GLU 27 27 52702 1 . GLU 28 28 52702 1 . GLU 29 29 52702 1 . LEU 30 30 52702 1 . ASP 31 31 52702 1 . LYS 32 32 52702 1 . ALA 33 33 52702 1 . MET 34 34 52702 1 . LYS 35 35 52702 1 . GLU 36 36 52702 1 . ALA 37 37 52702 1 . VAL 38 38 52702 1 . SER 39 39 52702 1 . ALA 40 40 52702 1 . ALA 41 41 52702 1 . SER 42 42 52702 1 . GLU 43 43 52702 1 . ASP 44 44 52702 1 . ASP 45 45 52702 1 . ILE 46 46 52702 1 . PHE 47 47 52702 1 . ARG 48 48 52702 1 . ARG 49 49 52702 1 . ALA 50 50 52702 1 . GLY 51 51 52702 1 . GLY 52 52 52702 1 . LEU 53 53 52702 1 . PHE 54 54 52702 1 . GLY 55 55 52702 1 . ASN 56 56 52702 1 . HIS 57 57 52702 1 . VAL 58 58 52702 1 . SER 59 59 52702 1 . TYR 60 60 52702 1 . TYR 61 61 52702 1 . GLN 62 62 52702 1 . SER 63 63 52702 1 . ASP 64 64 52702 1 . SER 65 65 52702 1 . ARG 66 66 52702 1 . SER 67 67 52702 1 . ASN 68 68 52702 1 . PHE 69 69 52702 1 . PRO 70 70 52702 1 . GLN 71 71 52702 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 52702 _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 $entity_1 . 10116 organism . 'Rattus norvegicus' Rat . . Eukaryota Metazoa Rattus norvegicus . . . . . . . . . . . . . 52702 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 52702 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . plasmid . . pMA507 . . . 52702 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52702 _Sample.ID 1 _Sample.Name 'PCRD S1700D' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '93% H2O/7% 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 PCRD '[U-95% 15N]' . . 1 $entity_1 . . 0.5 . . mM . . . . 52702 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 52702 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 52702 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'PCRD S1700D' _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' 0.02 . M 52702 1 pH 7.4 . pH 52702 1 pressure 1 . atm 52702 1 temperature 298 . K 52702 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52702 _Software.ID 1 _Software.Type . _Software.Name NMRFAM-SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52702 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 52702 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Bruker 800' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 52702 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52702 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 52702 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name '1H, 15N, 13N' _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 water protons . . . . ppm 4.773 internal indirect 0.25149 . . . . . 52702 1 H 1 water protons . . . . ppm 4.773 internal direct 1 . . . . . 52702 1 N 15 water protons . . . . ppm 4.773 internal indirect 0.101340 . . . . . 52702 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 52702 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name DCRD-S1700D-STARfile _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 $chem_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' . . . 52702 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 52702 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 1 1 SER H H 1 8.118 0.001 . 1 . . . . . 1653 S H . 52702 1 2 . 1 . 1 1 1 SER HA H 1 4.320 0.001 . 1 . . . . . 1653 S HA . 52702 1 3 . 1 . 1 1 1 SER HB2 H 1 3.880 0.002 . 2 . . . . . 1653 S HB2 . 52702 1 4 . 1 . 1 1 1 SER C C 13 175.038 0.000 . 1 . . . . . 1653 S C . 52702 1 5 . 1 . 1 1 1 SER CA C 13 59.360 0.067 . 1 . . . . . 1653 S CA . 52702 1 6 . 1 . 1 1 1 SER CB C 13 63.608 0.005 . 1 . . . . . 1653 S CB . 52702 1 7 . 1 . 1 1 1 SER N N 15 116.247 0.017 . 1 . . . . . 1653 S N . 52702 1 8 . 1 . 1 2 2 LEU H H 1 8.013 0.002 . 1 . . . . . 1654 L H . 52702 1 9 . 1 . 1 2 2 LEU HA H 1 4.236 0.000 . 1 . . . . . 1654 L HA . 52702 1 10 . 1 . 1 2 2 LEU HB2 H 1 1.560 0.001 . 2 . . . . . 1654 L HB2 . 52702 1 11 . 1 . 1 2 2 LEU C C 13 177.985 0.000 . 1 . . . . . 1654 L C . 52702 1 12 . 1 . 1 2 2 LEU CA C 13 55.901 0.104 . 1 . . . . . 1654 L CA . 52702 1 13 . 1 . 1 2 2 LEU CB C 13 42.141 0.015 . 1 . . . . . 1654 L CB . 52702 1 14 . 1 . 1 2 2 LEU N N 15 123.602 0.033 . 1 . . . . . 1654 L N . 52702 1 15 . 1 . 1 3 3 GLN H H 1 8.105 0.003 . 1 . . . . . 1655 Q H . 52702 1 16 . 1 . 1 3 3 GLN HA H 1 4.155 0.018 . 1 . . . . . 1655 Q HA . 52702 1 17 . 1 . 1 3 3 GLN HB2 H 1 2.019 0.025 . 2 . . . . . 1655 Q HB2 . 52702 1 18 . 1 . 1 3 3 GLN HB3 H 1 1.867 0.000 . 2 . . . . . 1655 Q HB3 . 52702 1 19 . 1 . 1 3 3 GLN C C 13 176.181 0.000 . 1 . . . . . 1655 Q C . 52702 1 20 . 1 . 1 3 3 GLN CA C 13 56.270 0.098 . 1 . . . . . 1655 Q CA . 52702 1 21 . 1 . 1 3 3 GLN CB C 13 28.860 0.068 . 1 . . . . . 1655 Q CB . 52702 1 22 . 1 . 1 3 3 GLN N N 15 119.510 0.079 . 1 . . . . . 1655 Q N . 52702 1 23 . 1 . 1 4 4 ALA H H 1 8.082 0.025 . 1 . . . . . 1656 A H . 52702 1 24 . 1 . 1 4 4 ALA HA H 1 4.239 0.021 . 1 . . . . . 1656 A HA . 52702 1 25 . 1 . 1 4 4 ALA HB1 H 1 1.393 0.009 . 1 . . . . . 1656 A HB . 52702 1 26 . 1 . 1 4 4 ALA HB2 H 1 1.393 0.009 . 1 . . . . . 1656 A HB . 52702 1 27 . 1 . 1 4 4 ALA HB3 H 1 1.393 0.009 . 1 . . . . . 1656 A HB . 52702 1 28 . 1 . 1 4 4 ALA C C 13 178.389 0.000 . 1 . . . . . 1656 A C . 52702 1 29 . 1 . 1 4 4 ALA CA C 13 53.196 0.138 . 1 . . . . . 1656 A CA . 52702 1 30 . 1 . 1 4 4 ALA CB C 13 18.920 0.020 . 1 . . . . . 1656 A CB . 52702 1 31 . 1 . 1 4 4 ALA N N 15 124.028 0.141 . 1 . . . . . 1656 A N . 52702 1 32 . 1 . 1 5 5 GLY H H 1 8.205 0.001 . 1 . . . . . 1657 G H . 52702 1 33 . 1 . 1 5 5 GLY HA2 H 1 3.900 0.001 . 2 . . . . . 1657 G HA2 . 52702 1 34 . 1 . 1 5 5 GLY C C 13 174.255 0.000 . 1 . . . . . 1657 G C . 52702 1 35 . 1 . 1 5 5 GLY CA C 13 45.475 0.030 . 1 . . . . . 1657 G CA . 52702 1 36 . 1 . 1 5 5 GLY N N 15 107.317 0.031 . 1 . . . . . 1657 G N . 52702 1 37 . 1 . 1 6 6 LEU H H 1 7.914 0.001 . 1 . . . . . 1658 L H . 52702 1 38 . 1 . 1 6 6 LEU HA H 1 4.309 0.000 . 1 . . . . . 1658 L HA . 52702 1 39 . 1 . 1 6 6 LEU HB2 H 1 1.593 0.000 . 2 . . . . . 1658 L HB2 . 52702 1 40 . 1 . 1 6 6 LEU CA C 13 55.497 0.000 . 1 . . . . . 1658 L CA . 52702 1 41 . 1 . 1 6 6 LEU CB C 13 42.360 0.000 . 1 . . . . . 1658 L CB . 52702 1 42 . 1 . 1 6 6 LEU N N 15 121.301 0.030 . 1 . . . . . 1658 L N . 52702 1 43 . 1 . 1 7 7 ARG HA H 1 4.372 0.000 . 1 . . . . . 1659 R HA . 52702 1 44 . 1 . 1 7 7 ARG HB2 H 1 1.795 0.005 . 2 . . . . . 1659 R HB2 . 52702 1 45 . 1 . 1 7 7 ARG C C 13 176.370 0.000 . 1 . . . . . 1659 R C . 52702 1 46 . 1 . 1 7 7 ARG CA C 13 56.305 0.000 . 1 . . . . . 1659 R CA . 52702 1 47 . 1 . 1 7 7 ARG CB C 13 30.851 0.000 . 1 . . . . . 1659 R CB . 52702 1 48 . 1 . 1 8 8 THR H H 1 8.154 0.003 . 1 . . . . . 1660 T H . 52702 1 49 . 1 . 1 8 8 THR HA H 1 4.301 0.015 . 1 . . . . . 1660 T HA . 52702 1 50 . 1 . 1 8 8 THR HB H 1 4.183 0.000 . 1 . . . . . 1660 T HB . 52702 1 51 . 1 . 1 8 8 THR C C 13 174.493 0.000 . 1 . . . . . 1660 T C . 52702 1 52 . 1 . 1 8 8 THR CA C 13 61.960 0.019 . 1 . . . . . 1660 T CA . 52702 1 53 . 1 . 1 8 8 THR CB C 13 70.026 0.009 . 1 . . . . . 1660 T CB . 52702 1 54 . 1 . 1 8 8 THR N N 15 114.947 0.031 . 1 . . . . . 1660 T N . 52702 1 55 . 1 . 1 9 9 LEU H H 1 8.193 0.001 . 1 . . . . . 1661 L H . 52702 1 56 . 1 . 1 9 9 LEU HA H 1 4.283 0.000 . 1 . . . . . 1661 L HA . 52702 1 57 . 1 . 1 9 9 LEU HB2 H 1 1.507 0.000 . 2 . . . . . 1661 L HB2 . 52702 1 58 . 1 . 1 9 9 LEU HB3 H 1 1.429 0.000 . 2 . . . . . 1661 L HB3 . 52702 1 59 . 1 . 1 9 9 LEU CA C 13 55.606 0.000 . 1 . . . . . 1661 L CA . 52702 1 60 . 1 . 1 9 9 LEU CB C 13 42.221 0.000 . 1 . . . . . 1661 L CB . 52702 1 61 . 1 . 1 9 9 LEU N N 15 123.572 0.072 . 1 . . . . . 1661 L N . 52702 1 62 . 1 . 1 11 11 ASP HA H 1 4.564 0.000 . 1 . . . . . 1663 D HA . 52702 1 63 . 1 . 1 11 11 ASP HB2 H 1 2.580 0.002 . 2 . . . . . 1663 D HB2 . 52702 1 64 . 1 . 1 11 11 ASP C C 13 175.614 0.000 . 1 . . . . . 1663 D C . 52702 1 65 . 1 . 1 11 11 ASP CA C 13 54.303 0.000 . 1 . . . . . 1663 D CA . 52702 1 66 . 1 . 1 11 11 ASP CB C 13 41.153 0.000 . 1 . . . . . 1663 D CB . 52702 1 67 . 1 . 1 12 12 ILE H H 1 7.822 0.001 . 1 . . . . . 1664 I H . 52702 1 68 . 1 . 1 12 12 ILE HA H 1 4.163 0.054 . 1 . . . . . 1664 I HA . 52702 1 69 . 1 . 1 12 12 ILE HB H 1 1.854 0.050 . 1 . . . . . 1664 I HB . 52702 1 70 . 1 . 1 12 12 ILE C C 13 176.309 0.000 . 1 . . . . . 1664 I C . 52702 1 71 . 1 . 1 12 12 ILE CA C 13 61.185 0.076 . 1 . . . . . 1664 I CA . 52702 1 72 . 1 . 1 12 12 ILE CB C 13 38.782 0.040 . 1 . . . . . 1664 I CB . 52702 1 73 . 1 . 1 12 12 ILE CG1 C 13 26.924 0.000 . 1 . . . . . 1664 I CG1 . 52702 1 74 . 1 . 1 12 12 ILE CG2 C 13 17.701 0.000 . 1 . . . . . 1664 I CG2 . 52702 1 75 . 1 . 1 12 12 ILE CD1 C 13 13.213 0.000 . 1 . . . . . 1664 I CD1 . 52702 1 76 . 1 . 1 12 12 ILE N N 15 120.010 0.016 . 1 . . . . . 1664 I N . 52702 1 77 . 1 . 1 13 13 GLY H H 1 8.269 0.001 . 1 . . . . . 1665 G H . 52702 1 78 . 1 . 1 13 13 GLY HA2 H 1 4.074 0.000 . 2 . . . . . 1665 G HA2 . 52702 1 79 . 1 . 1 13 13 GLY CA C 13 44.855 0.000 . 1 . . . . . 1665 G CA . 52702 1 80 . 1 . 1 13 13 GLY N N 15 112.499 0.029 . 1 . . . . . 1665 G N . 52702 1 81 . 1 . 1 14 14 PRO HA H 1 4.371 0.003 . 1 . . . . . 1666 P HA . 52702 1 82 . 1 . 1 14 14 PRO HB2 H 1 2.235 0.001 . 2 . . . . . 1666 P HB2 . 52702 1 83 . 1 . 1 14 14 PRO HB3 H 1 1.915 0.000 . 2 . . . . . 1666 P HB3 . 52702 1 84 . 1 . 1 14 14 PRO C C 13 177.191 0.000 . 1 . . . . . 1666 P C . 52702 1 85 . 1 . 1 14 14 PRO CA C 13 63.605 0.016 . 1 . . . . . 1666 P CA . 52702 1 86 . 1 . 1 14 14 PRO CB C 13 32.129 0.018 . 1 . . . . . 1666 P CB . 52702 1 87 . 1 . 1 15 15 GLU H H 1 8.590 0.001 . 1 . . . . . 1667 E H . 52702 1 88 . 1 . 1 15 15 GLU HA H 1 4.192 0.003 . 1 . . . . . 1667 E HA . 52702 1 89 . 1 . 1 15 15 GLU HB2 H 1 1.947 0.004 . 2 . . . . . 1667 E HB2 . 52702 1 90 . 1 . 1 15 15 GLU C C 13 176.683 0.000 . 1 . . . . . 1667 E C . 52702 1 91 . 1 . 1 15 15 GLU CA C 13 57.065 0.033 . 1 . . . . . 1667 E CA . 52702 1 92 . 1 . 1 15 15 GLU CB C 13 29.822 0.043 . 1 . . . . . 1667 E CB . 52702 1 93 . 1 . 1 15 15 GLU CG C 13 36.365 0.000 . 1 . . . . . 1667 E CG . 52702 1 94 . 1 . 1 15 15 GLU N N 15 120.479 0.016 . 1 . . . . . 1667 E N . 52702 1 95 . 1 . 1 16 16 ILE H H 1 8.046 0.015 . 1 . . . . . 1668 I H . 52702 1 96 . 1 . 1 16 16 ILE HA H 1 4.095 0.011 . 1 . . . . . 1668 I HA . 52702 1 97 . 1 . 1 16 16 ILE HB H 1 1.852 0.000 . 1 . . . . . 1668 I HB . 52702 1 98 . 1 . 1 16 16 ILE C C 13 176.165 0.000 . 1 . . . . . 1668 I C . 52702 1 99 . 1 . 1 16 16 ILE CA C 13 61.188 0.060 . 1 . . . . . 1668 I CA . 52702 1 100 . 1 . 1 16 16 ILE CB C 13 38.213 0.003 . 1 . . . . . 1668 I CB . 52702 1 101 . 1 . 1 16 16 ILE CG2 C 13 17.380 0.000 . 1 . . . . . 1668 I CG2 . 52702 1 102 . 1 . 1 16 16 ILE CD1 C 13 12.508 0.000 . 1 . . . . . 1668 I CD1 . 52702 1 103 . 1 . 1 16 16 ILE N N 15 122.435 0.088 . 1 . . . . . 1668 I N . 52702 1 104 . 1 . 1 17 17 ARG H H 1 8.308 0.002 . 1 . . . . . 1669 R H . 52702 1 105 . 1 . 1 17 17 ARG HA H 1 4.271 0.009 . 1 . . . . . 1669 R HA . 52702 1 106 . 1 . 1 17 17 ARG HB2 H 1 1.752 0.000 . 2 . . . . . 1669 R HB2 . 52702 1 107 . 1 . 1 17 17 ARG HB3 H 1 1.772 0.000 . 2 . . . . . 1669 R HB3 . 52702 1 108 . 1 . 1 17 17 ARG C C 13 176.074 0.000 . 1 . . . . . 1669 R C . 52702 1 109 . 1 . 1 17 17 ARG CA C 13 56.294 0.007 . 1 . . . . . 1669 R CA . 52702 1 110 . 1 . 1 17 17 ARG CB C 13 30.686 0.017 . 1 . . . . . 1669 R CB . 52702 1 111 . 1 . 1 17 17 ARG CG C 13 27.126 0.000 . 1 . . . . . 1669 R CG . 52702 1 112 . 1 . 1 17 17 ARG CD C 13 43.321 0.000 . 1 . . . . . 1669 R CD . 52702 1 113 . 1 . 1 17 17 ARG N N 15 125.011 0.056 . 1 . . . . . 1669 R N . 52702 1 114 . 1 . 1 18 18 ARG H H 1 8.329 0.002 . 1 . . . . . 1670 R H . 52702 1 115 . 1 . 1 18 18 ARG HA H 1 4.286 0.001 . 1 . . . . . 1670 R HA . 52702 1 116 . 1 . 1 18 18 ARG HB2 H 1 1.767 0.007 . 2 . . . . . 1670 R HB2 . 52702 1 117 . 1 . 1 18 18 ARG C C 13 176.071 0.000 . 1 . . . . . 1670 R C . 52702 1 118 . 1 . 1 18 18 ARG CA C 13 56.293 0.052 . 1 . . . . . 1670 R CA . 52702 1 119 . 1 . 1 18 18 ARG CB C 13 30.924 0.018 . 1 . . . . . 1670 R CB . 52702 1 120 . 1 . 1 18 18 ARG N N 15 122.650 0.062 . 1 . . . . . 1670 R N . 52702 1 121 . 1 . 1 19 19 ALA H H 1 8.312 0.003 . 1 . . . . . 1671 A H . 52702 1 122 . 1 . 1 19 19 ALA HA H 1 4.285 0.000 . 1 . . . . . 1671 A HA . 52702 1 123 . 1 . 1 19 19 ALA HB1 H 1 1.371 0.000 . 1 . . . . . 1671 A HB . 52702 1 124 . 1 . 1 19 19 ALA HB2 H 1 1.371 0.000 . 1 . . . . . 1671 A HB . 52702 1 125 . 1 . 1 19 19 ALA HB3 H 1 1.371 0.000 . 1 . . . . . 1671 A HB . 52702 1 126 . 1 . 1 19 19 ALA C C 13 176.996 0.000 . 1 . . . . . 1671 A C . 52702 1 127 . 1 . 1 19 19 ALA CA C 13 52.796 0.077 . 1 . . . . . 1671 A CA . 52702 1 128 . 1 . 1 19 19 ALA CB C 13 19.019 0.143 . 1 . . . . . 1671 A CB . 52702 1 129 . 1 . 1 19 19 ALA N N 15 125.414 0.076 . 1 . . . . . 1671 A N . 52702 1 130 . 1 . 1 20 20 ILE H H 1 8.098 0.001 . 1 . . . . . 1672 I H . 52702 1 131 . 1 . 1 20 20 ILE HA H 1 4.111 0.003 . 1 . . . . . 1672 I HA . 52702 1 132 . 1 . 1 20 20 ILE HB H 1 1.858 0.001 . 1 . . . . . 1672 I HB . 52702 1 133 . 1 . 1 20 20 ILE C C 13 176.064 0.000 . 1 . . . . . 1672 I C . 52702 1 134 . 1 . 1 20 20 ILE CA C 13 61.448 0.033 . 1 . . . . . 1672 I CA . 52702 1 135 . 1 . 1 20 20 ILE CB C 13 38.816 0.012 . 1 . . . . . 1672 I CB . 52702 1 136 . 1 . 1 20 20 ILE N N 15 119.261 0.081 . 1 . . . . . 1672 I N . 52702 1 137 . 1 . 1 21 21 ASP H H 1 8.248 0.003 . 1 . . . . . 1673 D H . 52702 1 138 . 1 . 1 21 21 ASP HA H 1 4.570 0.000 . 1 . . . . . 1673 D HA . 52702 1 139 . 1 . 1 21 21 ASP HB2 H 1 2.654 0.002 . 2 . . . . . 1673 D HB2 . 52702 1 140 . 1 . 1 21 21 ASP C C 13 176.607 0.000 . 1 . . . . . 1673 D C . 52702 1 141 . 1 . 1 21 21 ASP CA C 13 54.737 0.021 . 1 . . . . . 1673 D CA . 52702 1 142 . 1 . 1 21 21 ASP CB C 13 41.151 0.027 . 1 . . . . . 1673 D CB . 52702 1 143 . 1 . 1 21 21 ASP N N 15 123.206 0.043 . 1 . . . . . 1673 D N . 52702 1 144 . 1 . 1 22 22 GLY H H 1 8.187 0.001 . 1 . . . . . 1674 G H . 52702 1 145 . 1 . 1 22 22 GLY HA2 H 1 3.919 0.000 . 2 . . . . . 1674 G HA2 . 52702 1 146 . 1 . 1 22 22 GLY CA C 13 45.418 0.000 . 1 . . . . . 1674 G CA . 52702 1 147 . 1 . 1 22 22 GLY N N 15 109.137 0.026 . 1 . . . . . 1674 G N . 52702 1 148 . 1 . 1 23 23 ASP HA H 1 4.588 0.009 . 1 . . . . . 1675 D HA . 52702 1 149 . 1 . 1 23 23 ASP HB2 H 1 2.678 0.012 . 2 . . . . . 1675 D HB2 . 52702 1 150 . 1 . 1 23 23 ASP HB3 H 1 2.571 0.001 . 2 . . . . . 1675 D HB3 . 52702 1 151 . 1 . 1 23 23 ASP C C 13 176.319 0.000 . 1 . . . . . 1675 D C . 52702 1 152 . 1 . 1 23 23 ASP CA C 13 54.280 0.000 . 1 . . . . . 1675 D CA . 52702 1 153 . 1 . 1 23 23 ASP CB C 13 41.225 0.000 . 1 . . . . . 1675 D CB . 52702 1 154 . 1 . 1 24 24 LEU H H 1 8.234 0.002 . 1 . . . . . 1676 L H . 52702 1 155 . 1 . 1 24 24 LEU HA H 1 4.409 0.005 . 1 . . . . . 1676 L HA . 52702 1 156 . 1 . 1 24 24 LEU HB2 H 1 1.627 0.000 . 2 . . . . . 1676 L HB2 . 52702 1 157 . 1 . 1 24 24 LEU HB3 H 1 1.382 0.000 . 2 . . . . . 1676 L HB3 . 52702 1 158 . 1 . 1 24 24 LEU C C 13 177.912 0.000 . 1 . . . . . 1676 L C . 52702 1 159 . 1 . 1 24 24 LEU CA C 13 55.409 0.076 . 1 . . . . . 1676 L CA . 52702 1 160 . 1 . 1 24 24 LEU CB C 13 42.081 0.231 . 1 . . . . . 1676 L CB . 52702 1 161 . 1 . 1 24 24 LEU N N 15 122.732 0.047 . 1 . . . . . 1676 L N . 52702 1 162 . 1 . 1 25 25 THR H H 1 8.333 0.001 . 1 . . . . . 1677 T H . 52702 1 163 . 1 . 1 25 25 THR HA H 1 4.317 0.071 . 1 . . . . . 1677 T HA . 52702 1 164 . 1 . 1 25 25 THR HB H 1 4.106 0.000 . 1 . . . . . 1677 T HB . 52702 1 165 . 1 . 1 25 25 THR C C 13 174.675 0.000 . 1 . . . . . 1677 T C . 52702 1 166 . 1 . 1 25 25 THR CA C 13 62.367 0.046 . 1 . . . . . 1677 T CA . 52702 1 167 . 1 . 1 25 25 THR CB C 13 70.112 0.021 . 1 . . . . . 1677 T CB . 52702 1 168 . 1 . 1 25 25 THR N N 15 114.848 0.017 . 1 . . . . . 1677 T N . 52702 1 169 . 1 . 1 26 26 ALA H H 1 8.367 0.004 . 1 . . . . . 1678 A H . 52702 1 170 . 1 . 1 26 26 ALA HA H 1 4.250 0.001 . 1 . . . . . 1678 A HA . 52702 1 171 . 1 . 1 26 26 ALA HB1 H 1 1.394 0.000 . 1 . . . . . 1678 A HB . 52702 1 172 . 1 . 1 26 26 ALA HB2 H 1 1.394 0.000 . 1 . . . . . 1678 A HB . 52702 1 173 . 1 . 1 26 26 ALA HB3 H 1 1.394 0.000 . 1 . . . . . 1678 A HB . 52702 1 174 . 1 . 1 26 26 ALA C C 13 178.636 0.000 . 1 . . . . . 1678 A C . 52702 1 175 . 1 . 1 26 26 ALA CA C 13 53.467 0.083 . 1 . . . . . 1678 A CA . 52702 1 176 . 1 . 1 26 26 ALA CB C 13 18.960 0.127 . 1 . . . . . 1678 A CB . 52702 1 177 . 1 . 1 26 26 ALA N N 15 125.778 0.055 . 1 . . . . . 1678 A N . 52702 1 178 . 1 . 1 27 27 GLU H H 1 8.438 0.001 . 1 . . . . . 1679 E H . 52702 1 179 . 1 . 1 27 27 GLU HA H 1 4.117 0.004 . 1 . . . . . 1679 E HA . 52702 1 180 . 1 . 1 27 27 GLU HB2 H 1 1.999 0.006 . 2 . . . . . 1679 E HB2 . 52702 1 181 . 1 . 1 27 27 GLU C C 13 177.485 0.000 . 1 . . . . . 1679 E C . 52702 1 182 . 1 . 1 27 27 GLU CA C 13 58.020 0.069 . 1 . . . . . 1679 E CA . 52702 1 183 . 1 . 1 27 27 GLU CB C 13 29.883 0.008 . 1 . . . . . 1679 E CB . 52702 1 184 . 1 . 1 27 27 GLU CG C 13 36.495 0.000 . 1 . . . . . 1679 E CG . 52702 1 185 . 1 . 1 27 27 GLU N N 15 119.742 0.132 . 1 . . . . . 1679 E N . 52702 1 186 . 1 . 1 28 28 GLU H H 1 8.269 0.002 . 1 . . . . . 1680 E H . 52702 1 187 . 1 . 1 28 28 GLU HA H 1 4.171 0.004 . 1 . . . . . 1680 E HA . 52702 1 188 . 1 . 1 28 28 GLU HB2 H 1 2.018 0.003 . 2 . . . . . 1680 E HB2 . 52702 1 189 . 1 . 1 28 28 GLU C C 13 177.592 0.000 . 1 . . . . . 1680 E C . 52702 1 190 . 1 . 1 28 28 GLU CA C 13 57.721 0.090 . 1 . . . . . 1680 E CA . 52702 1 191 . 1 . 1 28 28 GLU CB C 13 30.236 0.022 . 1 . . . . . 1680 E CB . 52702 1 192 . 1 . 1 28 28 GLU CG C 13 36.552 0.000 . 1 . . . . . 1680 E CG . 52702 1 193 . 1 . 1 28 28 GLU N N 15 121.210 0.039 . 1 . . . . . 1680 E N . 52702 1 194 . 1 . 1 29 29 GLU H H 1 8.367 0.002 . 1 . . . . . 1681 E H . 52702 1 195 . 1 . 1 29 29 GLU HA H 1 4.162 0.000 . 1 . . . . . 1681 E HA . 52702 1 196 . 1 . 1 29 29 GLU HB2 H 1 2.017 0.000 . 2 . . . . . 1681 E HB2 . 52702 1 197 . 1 . 1 29 29 GLU CA C 13 57.699 0.000 . 1 . . . . . 1681 E CA . 52702 1 198 . 1 . 1 29 29 GLU CB C 13 29.976 0.000 . 1 . . . . . 1681 E CB . 52702 1 199 . 1 . 1 29 29 GLU N N 15 121.332 0.031 . 1 . . . . . 1681 E N . 52702 1 200 . 1 . 1 31 31 ASP HA H 1 4.469 0.000 . 1 . . . . . 1683 D HA . 52702 1 201 . 1 . 1 31 31 ASP HB2 H 1 2.678 0.000 . 2 . . . . . 1683 D HB2 . 52702 1 202 . 1 . 1 31 31 ASP C C 13 177.196 0.000 . 1 . . . . . 1683 D C . 52702 1 203 . 1 . 1 31 31 ASP CA C 13 55.586 0.000 . 1 . . . . . 1683 D CA . 52702 1 204 . 1 . 1 31 31 ASP CB C 13 41.080 0.007 . 1 . . . . . 1683 D CB . 52702 1 205 . 1 . 1 32 32 LYS H H 1 7.997 0.004 . 1 . . . . . 1684 K H . 52702 1 206 . 1 . 1 32 32 LYS HA H 1 4.140 0.000 . 1 . . . . . 1684 K HA . 52702 1 207 . 1 . 1 32 32 LYS HB2 H 1 1.819 0.002 . 2 . . . . . 1684 K HB2 . 52702 1 208 . 1 . 1 32 32 LYS HB3 H 1 2.007 0.000 . 2 . . . . . 1684 K HB3 . 52702 1 209 . 1 . 1 32 32 LYS C C 13 177.561 0.000 . 1 . . . . . 1684 K C . 52702 1 210 . 1 . 1 32 32 LYS CA C 13 57.883 0.135 . 1 . . . . . 1684 K CA . 52702 1 211 . 1 . 1 32 32 LYS CB C 13 32.671 0.005 . 1 . . . . . 1684 K CB . 52702 1 212 . 1 . 1 32 32 LYS N N 15 120.819 0.039 . 1 . . . . . 1684 K N . 52702 1 213 . 1 . 1 33 33 ALA H H 1 8.075 0.004 . 1 . . . . . 1685 A H . 52702 1 214 . 1 . 1 33 33 ALA HA H 1 4.203 0.010 . 1 . . . . . 1685 A HA . 52702 1 215 . 1 . 1 33 33 ALA HB1 H 1 1.416 0.002 . 1 . . . . . 1685 A HB . 52702 1 216 . 1 . 1 33 33 ALA HB2 H 1 1.416 0.002 . 1 . . . . . 1685 A HB . 52702 1 217 . 1 . 1 33 33 ALA HB3 H 1 1.416 0.002 . 1 . . . . . 1685 A HB . 52702 1 218 . 1 . 1 33 33 ALA C C 13 179.003 0.000 . 1 . . . . . 1685 A C . 52702 1 219 . 1 . 1 33 33 ALA CA C 13 53.654 0.025 . 1 . . . . . 1685 A CA . 52702 1 220 . 1 . 1 33 33 ALA CB C 13 18.660 0.019 . 1 . . . . . 1685 A CB . 52702 1 221 . 1 . 1 33 33 ALA N N 15 122.661 0.048 . 1 . . . . . 1685 A N . 52702 1 222 . 1 . 1 34 34 MET H H 1 8.147 0.002 . 1 . . . . . 1686 M H . 52702 1 223 . 1 . 1 34 34 MET HA H 1 4.348 0.000 . 1 . . . . . 1686 M HA . 52702 1 224 . 1 . 1 34 34 MET HB2 H 1 2.087 0.003 . 2 . . . . . 1686 M HB . 52702 1 225 . 1 . 1 34 34 MET HB3 H 1 2.087 0.003 . 2 . . . . . 1686 M HB . 52702 1 226 . 1 . 1 34 34 MET C C 13 177.092 0.000 . 1 . . . . . 1686 M C . 52702 1 227 . 1 . 1 34 34 MET CA C 13 56.496 0.047 . 1 . . . . . 1686 M CA . 52702 1 228 . 1 . 1 34 34 MET CB C 13 32.472 0.001 . 1 . . . . . 1686 M CB . 52702 1 229 . 1 . 1 34 34 MET N N 15 118.545 0.024 . 1 . . . . . 1686 M N . 52702 1 230 . 1 . 1 35 35 LYS H H 1 8.076 0.001 . 1 . . . . . 1687 K H . 52702 1 231 . 1 . 1 35 35 LYS HA H 1 4.211 0.002 . 1 . . . . . 1687 K HA . 52702 1 232 . 1 . 1 35 35 LYS HB2 H 1 1.819 0.009 . 2 . . . . . 1687 K HB2 . 52702 1 233 . 1 . 1 35 35 LYS C C 13 177.268 0.000 . 1 . . . . . 1687 K C . 52702 1 234 . 1 . 1 35 35 LYS CA C 13 57.126 0.028 . 1 . . . . . 1687 K CA . 52702 1 235 . 1 . 1 35 35 LYS CB C 13 32.874 0.019 . 1 . . . . . 1687 K CB . 52702 1 236 . 1 . 1 35 35 LYS N N 15 121.458 0.026 . 1 . . . . . 1687 K N . 52702 1 237 . 1 . 1 36 36 GLU H H 1 8.226 0.001 . 1 . . . . . 1688 E H . 52702 1 238 . 1 . 1 36 36 GLU HA H 1 4.189 0.001 . 1 . . . . . 1688 E HA . 52702 1 239 . 1 . 1 36 36 GLU HB2 H 1 1.992 0.002 . 2 . . . . . 1688 E HB2 . 52702 1 240 . 1 . 1 36 36 GLU C C 13 176.525 0.000 . 1 . . . . . 1688 E C . 52702 1 241 . 1 . 1 36 36 GLU CA C 13 56.964 0.038 . 1 . . . . . 1688 E CA . 52702 1 242 . 1 . 1 36 36 GLU CB C 13 30.023 0.012 . 1 . . . . . 1688 E CB . 52702 1 243 . 1 . 1 36 36 GLU N N 15 120.948 0.022 . 1 . . . . . 1688 E N . 52702 1 244 . 1 . 1 37 37 ALA H H 1 8.102 0.001 . 1 . . . . . 1689 A H . 52702 1 245 . 1 . 1 37 37 ALA HA H 1 4.297 0.000 . 1 . . . . . 1689 A HA . 52702 1 246 . 1 . 1 37 37 ALA HB1 H 1 1.394 0.001 . 1 . . . . . 1689 A HB . 52702 1 247 . 1 . 1 37 37 ALA HB2 H 1 1.394 0.001 . 1 . . . . . 1689 A HB . 52702 1 248 . 1 . 1 37 37 ALA HB3 H 1 1.394 0.001 . 1 . . . . . 1689 A HB . 52702 1 249 . 1 . 1 37 37 ALA C C 13 177.965 0.000 . 1 . . . . . 1689 A C . 52702 1 250 . 1 . 1 37 37 ALA CA C 13 52.811 0.026 . 1 . . . . . 1689 A CA . 52702 1 251 . 1 . 1 37 37 ALA CB C 13 19.008 0.017 . 1 . . . . . 1689 A CB . 52702 1 252 . 1 . 1 37 37 ALA N N 15 124.555 0.025 . 1 . . . . . 1689 A N . 52702 1 253 . 1 . 1 38 38 VAL H H 1 8.021 0.002 . 1 . . . . . 1690 V H . 52702 1 254 . 1 . 1 38 38 VAL HA H 1 4.099 0.001 . 1 . . . . . 1690 V HA . 52702 1 255 . 1 . 1 38 38 VAL HB H 1 2.080 0.000 . 1 . . . . . 1690 V HB . 52702 1 256 . 1 . 1 38 38 VAL C C 13 176.483 0.000 . 1 . . . . . 1690 V C . 52702 1 257 . 1 . 1 38 38 VAL CA C 13 62.519 0.040 . 1 . . . . . 1690 V CA . 52702 1 258 . 1 . 1 38 38 VAL CB C 13 32.733 0.010 . 1 . . . . . 1690 V CB . 52702 1 259 . 1 . 1 38 38 VAL N N 15 119.000 0.026 . 1 . . . . . 1690 V N . 52702 1 260 . 1 . 1 39 39 SER H H 1 8.301 0.003 . 1 . . . . . 1691 S H . 52702 1 261 . 1 . 1 39 39 SER HA H 1 4.425 0.000 . 1 . . . . . 1691 S HA . 52702 1 262 . 1 . 1 39 39 SER HB2 H 1 3.838 0.002 . 2 . . . . . 1691 S HB2 . 52702 1 263 . 1 . 1 39 39 SER C C 13 174.218 0.000 . 1 . . . . . 1691 S C . 52702 1 264 . 1 . 1 39 39 SER CA C 13 58.459 0.023 . 1 . . . . . 1691 S CA . 52702 1 265 . 1 . 1 39 39 SER CB C 13 63.910 0.000 . 1 . . . . . 1691 S CB . 52702 1 266 . 1 . 1 39 39 SER N N 15 119.460 0.031 . 1 . . . . . 1691 S N . 52702 1 267 . 1 . 1 40 40 ALA H H 1 8.310 0.002 . 1 . . . . . 1692 A H . 52702 1 268 . 1 . 1 40 40 ALA HA H 1 4.324 0.009 . 1 . . . . . 1692 A HA . 52702 1 269 . 1 . 1 40 40 ALA HB1 H 1 1.380 0.000 . 1 . . . . . 1692 A HB . 52702 1 270 . 1 . 1 40 40 ALA HB2 H 1 1.380 0.000 . 1 . . . . . 1692 A HB . 52702 1 271 . 1 . 1 40 40 ALA HB3 H 1 1.380 0.000 . 1 . . . . . 1692 A HB . 52702 1 272 . 1 . 1 40 40 ALA C C 13 177.310 0.000 . 1 . . . . . 1692 A C . 52702 1 273 . 1 . 1 40 40 ALA CA C 13 52.486 0.036 . 1 . . . . . 1692 A CA . 52702 1 274 . 1 . 1 40 40 ALA CB C 13 19.331 0.016 . 1 . . . . . 1692 A CB . 52702 1 275 . 1 . 1 40 40 ALA N N 15 126.407 0.038 . 1 . . . . . 1692 A N . 52702 1 276 . 1 . 1 41 41 ALA H H 1 8.232 0.001 . 1 . . . . . 1693 A H . 52702 1 277 . 1 . 1 41 41 ALA HA H 1 4.408 0.000 . 1 . . . . . 1693 A HA . 52702 1 278 . 1 . 1 41 41 ALA HB1 H 1 1.382 0.003 . 1 . . . . . 1693 A HB . 52702 1 279 . 1 . 1 41 41 ALA HB2 H 1 1.382 0.003 . 1 . . . . . 1693 A HB . 52702 1 280 . 1 . 1 41 41 ALA HB3 H 1 1.382 0.003 . 1 . . . . . 1693 A HB . 52702 1 281 . 1 . 1 41 41 ALA C C 13 177.706 0.000 . 1 . . . . . 1693 A C . 52702 1 282 . 1 . 1 41 41 ALA CA C 13 52.453 0.000 . 1 . . . . . 1693 A CA . 52702 1 283 . 1 . 1 41 41 ALA CB C 13 19.308 0.015 . 1 . . . . . 1693 A CB . 52702 1 284 . 1 . 1 41 41 ALA N N 15 123.642 0.027 . 1 . . . . . 1693 A N . 52702 1 285 . 1 . 1 42 42 SER H H 1 8.312 0.005 . 1 . . . . . 1694 S H . 52702 1 286 . 1 . 1 42 42 SER HA H 1 4.436 0.006 . 1 . . . . . 1694 S HA . 52702 1 287 . 1 . 1 42 42 SER HB2 H 1 3.862 0.004 . 2 . . . . . 1694 S HB2 . 52702 1 288 . 1 . 1 42 42 SER C C 13 174.873 0.000 . 1 . . . . . 1694 S C . 52702 1 289 . 1 . 1 42 42 SER CA C 13 58.350 0.000 . 1 . . . . . 1694 S CA . 52702 1 290 . 1 . 1 42 42 SER CB C 13 64.095 0.002 . 1 . . . . . 1694 S CB . 52702 1 291 . 1 . 1 42 42 SER N N 15 115.583 0.043 . 1 . . . . . 1694 S N . 52702 1 292 . 1 . 1 43 43 GLU H H 1 8.552 0.002 . 1 . . . . . 1695 E H . 52702 1 293 . 1 . 1 43 43 GLU HA H 1 4.291 0.000 . 1 . . . . . 1695 E HA . 52702 1 294 . 1 . 1 43 43 GLU HB2 H 1 2.080 0.000 . 2 . . . . . 1695 E HB2 . 52702 1 295 . 1 . 1 43 43 GLU HB3 H 1 1.903 0.000 . 2 . . . . . 1695 E HB3 . 52702 1 296 . 1 . 1 43 43 GLU CA C 13 56.945 0.000 . 1 . . . . . 1695 E CA . 52702 1 297 . 1 . 1 43 43 GLU CB C 13 30.045 0.000 . 1 . . . . . 1695 E CB . 52702 1 298 . 1 . 1 43 43 GLU N N 15 122.947 0.045 . 1 . . . . . 1695 E N . 52702 1 299 . 1 . 1 44 44 ASP HA H 1 4.566 0.000 . 1 . . . . . 1696 D HA . 52702 1 300 . 1 . 1 44 44 ASP HB2 H 1 2.667 0.000 . 2 . . . . . 1696 D HB2 . 52702 1 301 . 1 . 1 44 44 ASP HB3 H 1 2.545 0.000 . 2 . . . . . 1696 D HB3 . 52702 1 302 . 1 . 1 44 44 ASP C C 13 175.853 0.000 . 1 . . . . . 1696 D C . 52702 1 303 . 1 . 1 44 44 ASP CA C 13 54.506 0.000 . 1 . . . . . 1696 D CA . 52702 1 304 . 1 . 1 44 44 ASP CB C 13 41.345 0.000 . 1 . . . . . 1696 D CB . 52702 1 305 . 1 . 1 45 45 ASP H H 1 8.138 0.000 . 1 . . . . . 1697 D H . 52702 1 306 . 1 . 1 45 45 ASP HA H 1 4.569 0.008 . 1 . . . . . 1697 D HA . 52702 1 307 . 1 . 1 45 45 ASP HB2 H 1 2.577 0.000 . 2 . . . . . 1697 D HB2 . 52702 1 308 . 1 . 1 45 45 ASP C C 13 175.893 0.000 . 1 . . . . . 1697 D C . 52702 1 309 . 1 . 1 45 45 ASP CA C 13 54.416 0.070 . 1 . . . . . 1697 D CA . 52702 1 310 . 1 . 1 45 45 ASP CB C 13 41.173 0.025 . 1 . . . . . 1697 D CB . 52702 1 311 . 1 . 1 45 45 ASP N N 15 120.463 0.015 . 1 . . . . . 1697 D N . 52702 1 312 . 1 . 1 46 46 ILE H H 1 7.997 0.004 . 1 . . . . . 1698 I H . 52702 1 313 . 1 . 1 46 46 ILE HA H 1 4.188 0.000 . 1 . . . . . 1698 I HA . 52702 1 314 . 1 . 1 46 46 ILE HB H 1 1.883 0.000 . 1 . . . . . 1698 I HB . 52702 1 315 . 1 . 1 46 46 ILE CA C 13 61.278 0.000 . 1 . . . . . 1698 I CA . 52702 1 316 . 1 . 1 46 46 ILE CB C 13 38.847 0.000 . 1 . . . . . 1698 I CB . 52702 1 317 . 1 . 1 46 46 ILE N N 15 119.986 0.056 . 1 . . . . . 1698 I N . 52702 1 318 . 1 . 1 47 47 PHE HA H 1 4.060 0.009 . 1 . . . . . 1699 F HA . 52702 1 319 . 1 . 1 47 47 PHE HB2 H 1 2.912 0.000 . 2 . . . . . 1699 F HB2 . 52702 1 320 . 1 . 1 47 47 PHE C C 13 175.928 0.000 . 1 . . . . . 1699 F C . 52702 1 321 . 1 . 1 47 47 PHE CA C 13 61.276 0.000 . 1 . . . . . 1699 F CA . 52702 1 322 . 1 . 1 47 47 PHE CB C 13 38.748 0.000 . 1 . . . . . 1699 F CB . 52702 1 323 . 1 . 1 48 48 ARG H H 1 8.269 0.003 . 1 . . . . . 1700 R H . 52702 1 324 . 1 . 1 48 48 ARG HA H 1 4.450 0.108 . 1 . . . . . 1700 R HA . 52702 1 325 . 1 . 1 48 48 ARG HB2 H 1 1.744 0.000 . 2 . . . . . 1700 R HB2 . 52702 1 326 . 1 . 1 48 48 ARG C C 13 175.801 0.000 . 1 . . . . . 1700 R C . 52702 1 327 . 1 . 1 48 48 ARG CA C 13 56.004 0.252 . 1 . . . . . 1700 R CA . 52702 1 328 . 1 . 1 48 48 ARG CB C 13 30.942 0.126 . 1 . . . . . 1700 R CB . 52702 1 329 . 1 . 1 48 48 ARG N N 15 123.508 0.150 . 1 . . . . . 1700 R N . 52702 1 330 . 1 . 1 49 49 ARG H H 1 8.444 0.001 . 1 . . . . . 1701 R H . 52702 1 331 . 1 . 1 49 49 ARG HA H 1 4.315 0.000 . 1 . . . . . 1701 R HA . 52702 1 332 . 1 . 1 49 49 ARG HB2 H 1 1.746 0.000 . 2 . . . . . 1701 R HB2 . 52702 1 333 . 1 . 1 49 49 ARG CA C 13 55.861 0.000 . 1 . . . . . 1701 R CA . 52702 1 334 . 1 . 1 49 49 ARG CB C 13 31.054 0.000 . 1 . . . . . 1701 R CB . 52702 1 335 . 1 . 1 49 49 ARG N N 15 123.591 0.030 . 1 . . . . . 1701 R N . 52702 1 336 . 1 . 1 51 51 GLY HA2 H 1 3.917 0.001 . 2 . . . . . 1703 G HA2 . 52702 1 337 . 1 . 1 51 51 GLY HA3 H 1 4.286 0.000 . 2 . . . . . 1703 G HA3 . 52702 1 338 . 1 . 1 51 51 GLY C C 13 173.739 0.000 . 1 . . . . . 1703 G C . 52702 1 339 . 1 . 1 51 51 GLY CA C 13 45.343 0.000 . 1 . . . . . 1703 G CA . 52702 1 340 . 1 . 1 52 52 GLY H H 1 8.205 0.002 . 1 . . . . . 1704 G H . 52702 1 341 . 1 . 1 52 52 GLY HA2 H 1 4.574 0.000 . 2 . . . . . 1704 G HA . 52702 1 342 . 1 . 1 52 52 GLY HA3 H 1 4.574 0.000 . 2 . . . . . 1704 G HA . 52702 1 343 . 1 . 1 52 52 GLY CA C 13 45.417 0.000 . 1 . . . . . 1704 G CA . 52702 1 344 . 1 . 1 52 52 GLY N N 15 120.383 0.080 . 1 . . . . . 1704 G N . 52702 1 345 . 1 . 1 59 59 SER HA H 1 4.380 0.017 . 1 . . . . . 1711 S HA . 52702 1 346 . 1 . 1 59 59 SER HB2 H 1 3.758 0.000 . 2 . . . . . 1711 S HB2 . 52702 1 347 . 1 . 1 59 59 SER C C 13 172.897 0.000 . 1 . . . . . 1711 S C . 52702 1 348 . 1 . 1 59 59 SER CA C 13 57.961 0.000 . 1 . . . . . 1711 S CA . 52702 1 349 . 1 . 1 59 59 SER CB C 13 64.197 0.005 . 1 . . . . . 1711 S CB . 52702 1 350 . 1 . 1 60 60 TYR H H 1 7.718 0.002 . 1 . . . . . 1712 Y H . 52702 1 351 . 1 . 1 60 60 TYR HA H 1 4.090 0.000 . 1 . . . . . 1712 Y HA . 52702 1 352 . 1 . 1 60 60 TYR HB2 H 1 2.806 0.000 . 2 . . . . . 1712 Y HB2 . 52702 1 353 . 1 . 1 60 60 TYR C C 13 174.995 0.000 . 1 . . . . . 1712 Y C . 52702 1 354 . 1 . 1 60 60 TYR CA C 13 61.125 0.000 . 1 . . . . . 1712 Y CA . 52702 1 355 . 1 . 1 60 60 TYR CB C 13 38.682 0.000 . 1 . . . . . 1712 Y CB . 52702 1 356 . 1 . 1 60 60 TYR N N 15 127.107 0.018 . 1 . . . . . 1712 Y N . 52702 1 357 . 1 . 1 61 61 TYR H H 1 7.710 0.001 . 1 . . . . . 1713 Y H . 52702 1 358 . 1 . 1 61 61 TYR HA H 1 4.439 0.000 . 1 . . . . . 1713 Y HA . 52702 1 359 . 1 . 1 61 61 TYR HB2 H 1 3.132 0.000 . 2 . . . . . 1713 Y HB2 . 52702 1 360 . 1 . 1 61 61 TYR HB3 H 1 2.932 0.000 . 2 . . . . . 1713 Y HB3 . 52702 1 361 . 1 . 1 61 61 TYR CA C 13 59.105 0.000 . 1 . . . . . 1713 Y CA . 52702 1 362 . 1 . 1 61 61 TYR CB C 13 40.419 0.000 . 1 . . . . . 1713 Y CB . 52702 1 363 . 1 . 1 61 61 TYR N N 15 129.023 0.026 . 1 . . . . . 1713 Y N . 52702 1 stop_ save_