data_19353 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Structure of alpha-synuclein in complex with an engineered binding protein ; _BMRB_accession_number 19353 _BMRB_flat_file_name bmr19353.str _Entry_type original _Submission_date 2013-07-09 _Accession_date 2013-07-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; An engineered binding protein to alpha-synuclein was selected from a combinatorial protein library based on an engineered binding protein to the Amyloid-beta peptide (pdb: 2OTK). The solution structure of the complex reveals the formation of a beta-hairpin in the sequence region comprising residues 37-54 of alpha-synuclein. Complex formation is associated with inhibition of alpha-synuclein aggregation and neurotoxicity, demonstrating a critical role of this region for alpha-synuclein misfolding. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mirecka Ewa A. . 2 Shaykhalishahi Hamed . . 3 Lecher Justin . . 4 Stoldt Matthias . . 5 Hoyer Wolfgang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 3 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 620 "13C chemical shifts" 450 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-05-02 update BMRB 'update entry citation' 2014-04-14 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Sequestration of a -Hairpin for Control of -Synuclein Aggregation.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24623599 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mirecka Ewa A. . 2 Shaykhalishahi Hamed . . 3 Gauhar Aziz . . 4 Akgul Serife . . 5 Lecher Justin . . 6 Willbold Dieter . . 7 Stoldt Matthias . . 8 Hoyer Wolfgang . . stop_ _Journal_abbreviation 'Angew. Chem. Int. Ed. Engl.' _Journal_name_full 'Angewandte Chemie (International ed. in English)' _Journal_volume 53 _Journal_issue 16 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 4227 _Page_last 4230 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name AS69_ASyn _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'AS69 OX, 1' $AS69_OX 'AS69 OX, 2' $AS69_OX A-Syn $A-Syn stop_ _System_molecular_weight 12361.6792 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_AS69_OX _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common AS69_OX _Molecular_mass 5080.5829 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 46 _Mol_residue_sequence ; DGEIFYLPNLNPDQLCAFFH SVHDDPSQSANLLAEAKKLN DAQAPK ; loop_ _Residue_seq_code _Residue_label 1 ASP 2 GLY 3 GLU 4 ILE 5 PHE 6 TYR 7 LEU 8 PRO 9 ASN 10 LEU 11 ASN 12 PRO 13 ASP 14 GLN 15 LEU 16 CYS 17 ALA 18 PHE 19 PHE 20 HIS 21 SER 22 VAL 23 HIS 24 ASP 25 ASP 26 PRO 27 SER 28 GLN 29 SER 30 ALA 31 ASN 32 LEU 33 LEU 34 ALA 35 GLU 36 ALA 37 LYS 38 LYS 39 LEU 40 ASN 41 ASP 42 ALA 43 GLN 44 ALA 45 PRO 46 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 4BXL "Structure Of Alpha-synuclein In Complex With An Engineered Binding Protein" 100.00 46 100.00 100.00 9.66e-24 GB KDP53000 "LPXTG cell wall anchor domain protein, partial [Staphylococcus aureus subsp. aureus CO-86]" 50.00 254 100.00 100.00 5.40e-04 GB KPM69514 "hypothetical protein MZ09_11625, partial [Staphylococcus aureus]" 50.00 263 100.00 100.00 5.01e-04 GB KPM72584 "hypothetical protein AM595_06835, partial [Staphylococcus aureus]" 50.00 263 100.00 100.00 5.01e-04 stop_ save_ save_A-Syn _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common A-Syn _Molecular_mass 2200.5134 _Mol_thiol_state 'not present' _Details . _Residue_count 22 _Mol_residue_sequence ; EGVLYVGSKTKEGVVHGVAT VA ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 GLY 3 VAL 4 LEU 5 TYR 6 VAL 7 GLY 8 SER 9 LYS 10 THR 11 LYS 12 GLU 13 GLY 14 VAL 15 VAL 16 HIS 17 GLY 18 VAL 19 ALA 20 THR 21 VAL 22 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-29 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 16300 alpha-synuclein 100.00 140 100.00 100.00 2.67e-04 BMRB 16302 alpha-synuclein 100.00 140 100.00 100.00 2.67e-04 BMRB 16342 human_a-synuclein 100.00 140 100.00 100.00 2.67e-04 BMRB 16543 "monomer alpha-synuclein" 100.00 140 100.00 100.00 2.67e-04 BMRB 16546 A30P_alpha-synuclein 100.00 140 100.00 100.00 2.73e-04 BMRB 16904 alpha-synuclein 100.00 140 100.00 100.00 2.67e-04 BMRB 16939 WT_alpha-synuclein_fibrils 100.00 140 100.00 100.00 2.73e-04 BMRB 17214 A30P_alpha-synuclein 100.00 140 100.00 100.00 2.73e-04 BMRB 17498 alpha-synuclein 100.00 140 100.00 100.00 2.67e-04 BMRB 17648 A30P_alpha-synuclein 100.00 140 100.00 100.00 2.52e-04 BMRB 17665 aSyn 100.00 150 100.00 100.00 3.12e-04 BMRB 17910 wild-type_alpha-synuclein_formed_in_phospholipid_vesicles 100.00 140 100.00 100.00 2.73e-04 BMRB 18243 alpha-synuclein_fibrils 100.00 140 100.00 100.00 2.73e-04 BMRB 18857 alpha_synuclein 100.00 140 100.00 100.00 2.67e-04 BMRB 18860 a-synuclein 100.00 140 100.00 100.00 2.67e-04 BMRB 19257 Alpha-synuclein 100.00 140 100.00 100.00 2.67e-04 BMRB 19337 aSyn 100.00 140 100.00 100.00 2.67e-04 BMRB 19344 aSyn_S87N 100.00 140 100.00 100.00 2.70e-04 BMRB 19347 aSyn_mouse_T53A 100.00 140 100.00 100.00 3.34e-04 BMRB 19349 aSyn_mouse_T53A&N87S 100.00 139 100.00 100.00 3.38e-04 BMRB 19350 acet_aSyn 100.00 140 100.00 100.00 2.67e-04 BMRB 5744 alpha-synuclein 100.00 140 100.00 100.00 2.67e-04 BMRB 6968 naturally_unfolded_alpha-synuclein 100.00 140 100.00 100.00 2.67e-04 PDB 1XQ8 "Human Micelle-Bound Alpha-Synuclein" 100.00 140 100.00 100.00 2.67e-04 PDB 2KKW "Slas-Micelle Bound Alpha-Synuclein" 100.00 140 100.00 100.00 2.67e-04 PDB 3Q27 "Cyrstal Structure Of Human Alpha-Synuclein (32-57) Fused To Maltose Binding Protein (Mbp)" 100.00 397 100.00 100.00 8.19e-04 PDB 4BXL "Structure Of Alpha-synuclein In Complex With An Engineered Binding Protein" 100.00 22 100.00 100.00 4.24e-04 DBJ BAA06625 "NACP112 [Homo sapiens]" 100.00 112 100.00 100.00 3.18e-04 DBJ BAF82858 "unnamed protein product [Homo sapiens]" 100.00 140 100.00 100.00 2.67e-04 DBJ BAG73790 "synuclein, alpha [synthetic construct]" 100.00 140 100.00 100.00 2.67e-04 EMBL CAG33339 "SNCA [Homo sapiens]" 100.00 140 100.00 100.00 2.67e-04 EMBL CAG46454 "SNCA [Homo sapiens]" 100.00 140 100.00 100.00 2.67e-04 GB AAA16117 "AD amyloid [Homo sapiens]" 100.00 140 100.00 100.00 2.67e-04 GB AAA98487 "synuclein [Homo sapiens]" 100.00 112 100.00 100.00 3.18e-04 GB AAC02114 "NACP/alpha-synuclein [Homo sapiens]" 100.00 140 100.00 100.00 2.87e-04 GB AAG30302 "SNCA isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 2.67e-04 GB AAG30303 "SNCA isoform NACP112 [Homo sapiens]" 100.00 112 100.00 100.00 3.18e-04 REF NP_000336 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 2.67e-04 REF NP_001009158 "alpha-synuclein [Pan troglodytes]" 100.00 140 100.00 100.00 2.67e-04 REF NP_001129014 "alpha-synuclein [Pongo abelii]" 100.00 140 100.00 100.00 2.78e-04 REF NP_001139526 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 2.67e-04 REF NP_001139527 "alpha-synuclein isoform NACP140 [Homo sapiens]" 100.00 140 100.00 100.00 2.67e-04 SP P37840 "RecName: Full=Alpha-synuclein; AltName: Full=Non-A beta component of AD amyloid; AltName: Full=Non-A4 component of amyloid prec" 100.00 140 100.00 100.00 2.67e-04 SP P61139 "RecName: Full=Alpha-synuclein [Erythrocebus patas]" 100.00 140 100.00 100.00 2.62e-04 SP P61140 "RecName: Full=Alpha-synuclein [Gorilla gorilla gorilla]" 100.00 140 100.00 100.00 2.67e-04 SP P61142 "RecName: Full=Alpha-synuclein [Macaca fascicularis]" 100.00 140 100.00 100.00 2.47e-04 SP P61143 "RecName: Full=Alpha-synuclein [Macaca mulatta]" 100.00 140 100.00 100.00 2.47e-04 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $AS69_OX 'engineered binding protein' . . . Synthetic construct $A-Syn Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Cell_line _Vector_name $AS69_OX 'recombinant technology' 'Escherichia coli' Escherichia coli 'BL21 (DE3)' DE3 BL21 'Champion pET302' $A-Syn 'recombinant technology' 'Escherichia coli' Escherichia coli 'BL21 (DE3)' DE3 BL21 pT7-7 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_AS69_CNAsyn _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A-Syn 0.700 mM '[U-13C; U-15N]' $AS69_OX 0.840 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ save_CNAS69_Asyn _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $A-Syn 0.840 mM 'natural abundance' $AS69_OX 0.700 mM '[U-13C; U-15N]' 'sodium phosphate' 20 mM 'natural abundance' NaCl 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_Aria _Saveframe_category software _Name ARIA _Version 2.3.2 loop_ _Vendor _Address _Electronic_address 'Benjamin Bardiaux and Michael Nilges' 'Institute Pasteur, Paris' http://aria.pasteur.fr/ stop_ loop_ _Task assignment 'structure calculation' stop_ _Details 'Ambiguous Restraints for Iterative Assignment' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.21 loop_ _Vendor _Address _Electronic_address 'A.T.Brunger and Micheal Nilges' 'Yale University, Yale' http://cns.csb.yale.edu/v1.21/ stop_ loop_ _Task 'structure calculation' stop_ _Details 'Crystallography and NMR system' save_ save_CcpNmr_Analysis _Saveframe_category software _Name ANALYSIS _Version 2.2 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task Assignment 'Data evaluation' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_NmrPipe _Saveframe_category software _Name NMRPipe _Version 7.9.2013.021.23.09 loop_ _Vendor _Address _Electronic_address NIH 'Laboratory of Chemical Physics, NIDDK, NIH, USA' http://spin.niddk.nih.gov/NMRPipe/ stop_ loop_ _Task conversion processing stop_ _Details 'NMRPipe Spectral Processing and Analysis System' save_ save_Talos+ _Saveframe_category software _Name TALOS+ _Version 3.80F1.2012.080.14.41 loop_ _Vendor _Address _Electronic_address 'Y. Shen, F. Delaglio, G. Cornilescu, and A. Bax' 'Laboratory of Chemical Physics, NIDDK, NIH, USA' http://spin.niddk.nih.gov/bax/software/TALOS+ stop_ loop_ _Task 'dihedreal angle prediction' stop_ _Details 'TALOS plus: A hybrid method for predicting protein torsion angles from NMR chemical shifts' save_ save_VnmrJ _Saveframe_category software _Name VnmrJ _Version 2.3A loop_ _Vendor _Address _Electronic_address 'Agilent Technologies (formerly Varian)' 'Lake Forest, CA, USA' http://www.varianinc.com/cgi-bin/nav?products/nmr/software/vnmrj stop_ loop_ _Task 'data recording' 'spectrometer operation' stop_ _Details 'NMR acquisition and processing software' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Agilent_900MHz _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model VNMRS _Field_strength 900 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC/HMQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $AS69_CNAsyn save_ save_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $AS69_CNAsyn save_ save_iHNCA_CNSyn_AS69_(H[N_[CA]].onebond)_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'iHNCA_CNSyn_AS69 (H[N_[CA]].onebond)' _Sample_label $AS69_CNAsyn save_ save_2D_1H-15N_HSQC/HMQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $AS69_CNAsyn save_ save_2D_1H-15N_HSQC/HMQC_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC/HMQC' _Sample_label $CNAS69_Asyn save_ save_3D_HNCA_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $CNAS69_Asyn save_ save_CNAS69_iHNCA_(H[N_[CA]].onebond)_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'CNAS69_iHNCA (H[N_[CA]].onebond)' _Sample_label $CNAS69_Asyn save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $CNAS69_Asyn save_ save_CNAS69_Syn_3DHNHA_(H[N[ca[HA]]])_9 _Saveframe_category NMR_applied_experiment _Experiment_name 'CNAS69_Syn_3DHNHA (H[N[ca[HA]]])' _Sample_label $CNAS69_Asyn save_ save_3D_1H-13C_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $CNAS69_Asyn save_ save_3D_HCCH-COSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $CNAS69_Asyn save_ save_3D_HBHA(CO)NH_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $CNAS69_Asyn save_ save_CNSyn_AS69_3DHNHA_(H[N[ca[HA]]])_13 _Saveframe_category NMR_applied_experiment _Experiment_name 'CNSyn_AS69_3DHNHA (H[N[ca[HA]]])' _Sample_label $AS69_CNAsyn save_ save_3D_1H-13C_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $AS69_CNAsyn save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $AS69_CNAsyn save_ save_3D_HNCO_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $AS69_CNAsyn save_ save_2D_1H-13C_HSQC/HMQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $AS69_CNAsyn save_ save_CNSyn_AS69_2DaromaHSQC_noesy_(H[c]_H.through-space)_18 _Saveframe_category NMR_applied_experiment _Experiment_name 'CNSyn_AS69_2DaromaHSQC_noesy (H[c]_H.through-space)' _Sample_label $CNAS69_Asyn save_ save_2D_1H-1H_NOESY_19 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AS69_CNAsyn save_ save_2D_1H-13C_HSQC/HMQC_20 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $CNAS69_Asyn save_ save_3D_1H-13C_NOESY_21 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $CNAS69_Asyn save_ save_3D_HNCO_22 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $CNAS69_Asyn save_ save_2D_1H-13C_HSQC/HMQC_23 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC/HMQC' _Sample_label $AS69_CNAsyn save_ save_2D_1H-1H_NOESY_24 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $AS69_CNAsyn save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Standard_30 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.070 . M pH 7.400 . pH pressure 1.000 . atm temperature 303.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.0 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCA' 'iHNCA_CNSyn_AS69 (H[N_[CA]].onebond)' 'CNAS69_iHNCA (H[N_[CA]].onebond)' '3D 1H-15N NOESY' 'CNAS69_Syn_3DHNHA (H[N[ca[HA]]])' '3D 1H-13C NOESY' '3D HCCH-COSY' '3D HBHA(CO)NH' 'CNSyn_AS69_3DHNHA (H[N[ca[HA]]])' '3D HNCO' '2D 1H-13C HSQC/HMQC' 'CNSyn_AS69_2DaromaHSQC_noesy (H[c]_H.through-space)' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $AS69_CNAsyn $CNAS69_Asyn stop_ _Sample_conditions_label $Standard_30 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'AS69 OX, 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLY H H 8.107 0.003 1 2 2 2 GLY HA2 H 4.030 0.011 2 3 2 2 GLY HA3 H 4.035 0.004 2 4 2 2 GLY C C 173.158 0.200 1 5 2 2 GLY CA C 45.956 0.03 1 6 2 2 GLY N N 109.521 0.056 1 7 3 3 GLU H H 8.149 0.009 1 8 3 3 GLU HA H 4.373 0.004 1 9 3 3 GLU HB2 H 1.825 0.011 2 10 3 3 GLU HB3 H 1.844 0.01 2 11 3 3 GLU HG2 H 1.982 0.005 2 12 3 3 GLU HG3 H 2.104 0.001 2 13 3 3 GLU C C 174.753 0.200 1 14 3 3 GLU CA C 56.707 0.011 1 15 3 3 GLU CB C 32.823 0.038 1 16 3 3 GLU CG C 37.293 0.024 1 17 3 3 GLU N N 121.267 0.041 1 18 4 4 ILE H H 7.851 0.005 1 19 4 4 ILE HA H 4.303 0.009 1 20 4 4 ILE HB H 1.249 0.005 1 21 4 4 ILE HG12 H 1.465 0.012 2 22 4 4 ILE HG13 H 0.722 0.011 2 23 4 4 ILE HG2 H -0.019 0.007 1 24 4 4 ILE HD1 H 0.745 0.011 1 25 4 4 ILE C C 174.930 0.200 1 26 4 4 ILE CA C 61.530 0.023 1 27 4 4 ILE CB C 41.259 0.021 1 28 4 4 ILE CG1 C 28.819 0.023 1 29 4 4 ILE CG2 C 17.076 0.02 1 30 4 4 ILE CD1 C 14.399 0.023 1 31 4 4 ILE N N 122.728 0.035 1 32 5 5 PHE H H 8.897 0.005 1 33 5 5 PHE HA H 4.635 0.008 1 34 5 5 PHE HB2 H 2.789 0.005 2 35 5 5 PHE HB3 H 2.926 0.011 2 36 5 5 PHE HD1 H 7.169 0.007 3 37 5 5 PHE HD2 H 7.169 0.007 3 38 5 5 PHE HE1 H 7.313 0.005 3 39 5 5 PHE HE2 H 7.313 0.005 3 40 5 5 PHE HZ H 7.286 0.050 1 41 5 5 PHE C C 174.350 0.200 1 42 5 5 PHE CA C 56.806 0.036 1 43 5 5 PHE CB C 40.968 0.027 1 44 5 5 PHE CD1 C 131.550 0.049 3 45 5 5 PHE CD2 C 131.550 0.049 3 46 5 5 PHE CE1 C 130.899 0.200 3 47 5 5 PHE CE2 C 130.899 0.200 3 48 5 5 PHE N N 127.831 0.025 1 49 6 6 TYR H H 8.454 0.007 1 50 6 6 TYR HA H 4.761 0.009 1 51 6 6 TYR HB2 H 2.699 0.007 2 52 6 6 TYR HB3 H 2.852 0.006 2 53 6 6 TYR HD1 H 6.854 0.003 3 54 6 6 TYR HD2 H 6.854 0.003 3 55 6 6 TYR HE1 H 6.409 0.004 3 56 6 6 TYR HE2 H 6.409 0.004 3 57 6 6 TYR C C 175.521 0.200 1 58 6 6 TYR CA C 60.261 0.066 1 59 6 6 TYR CB C 39.918 0.129 1 60 6 6 TYR CD1 C 131.704 0.023 3 61 6 6 TYR CD2 C 131.704 0.023 3 62 6 6 TYR CE1 C 117.641 0.041 3 63 6 6 TYR CE2 C 117.641 0.041 3 64 6 6 TYR N N 123.341 0.024 1 65 7 7 LEU H H 9.190 0.008 1 66 7 7 LEU HA H 4.841 0.007 1 67 7 7 LEU HB2 H 1.342 0.011 2 68 7 7 LEU HB3 H 1.566 0.017 2 69 7 7 LEU HG H 1.566 0.017 1 70 7 7 LEU HD1 H 0.615 0.009 2 71 7 7 LEU HD2 H 0.445 0.009 2 72 7 7 LEU CA C 52.640 0.037 1 73 7 7 LEU CB C 42.923 0.018 1 74 7 7 LEU CG C 26.276 0.02 1 75 7 7 LEU CD1 C 23.841 0.019 2 76 7 7 LEU CD2 C 26.527 0.015 2 77 7 7 LEU N N 121.189 0.025 1 78 8 8 PRO HA H 4.734 0.008 1 79 8 8 PRO HB2 H 2.018 0.009 2 80 8 8 PRO HB3 H 2.255 0.013 2 81 8 8 PRO HG2 H 1.908 0.011 2 82 8 8 PRO HG3 H 2.017 0.01 2 83 8 8 PRO HD2 H 3.276 0.012 2 84 8 8 PRO HD3 H 3.848 0.008 2 85 8 8 PRO C C 177.433 0.200 1 86 8 8 PRO CA C 64.813 0.029 1 87 8 8 PRO CB C 33.579 0.033 1 88 8 8 PRO CG C 27.919 0.058 1 89 8 8 PRO CD C 52.123 0.027 1 90 9 9 ASN H H 8.714 0.005 1 91 9 9 ASN HA H 4.982 0.012 1 92 9 9 ASN HB2 H 2.940 0.003 2 93 9 9 ASN HB3 H 2.822 0.009 2 94 9 9 ASN HD21 H 7.124 0.006 1 95 9 9 ASN HD22 H 7.433 0.005 1 96 9 9 ASN C C 175.965 0.200 1 97 9 9 ASN CA C 53.346 0.049 1 98 9 9 ASN CB C 39.479 0.019 1 99 9 9 ASN N N 113.479 0.042 1 100 9 9 ASN ND2 N 115.971 0.056 1 101 10 10 LEU H H 7.075 0.006 1 102 10 10 LEU HA H 4.451 0.013 1 103 10 10 LEU HB2 H 1.515 0.011 2 104 10 10 LEU HB3 H 1.650 0.009 2 105 10 10 LEU HG H 1.715 0.006 1 106 10 10 LEU HD1 H 0.762 0.007 2 107 10 10 LEU HD2 H 0.676 0.005 2 108 10 10 LEU C C 175.729 0.200 1 109 10 10 LEU CA C 55.459 0.114 1 110 10 10 LEU CB C 42.683 0.022 1 111 10 10 LEU CG C 28.826 0.06 1 112 10 10 LEU CD1 C 25.946 0.016 2 113 10 10 LEU CD2 C 23.438 0.012 2 114 10 10 LEU N N 121.093 0.042 1 115 11 11 ASN H H 8.793 0.007 1 116 11 11 ASN HA H 4.816 0.007 1 117 11 11 ASN HB2 H 2.790 0.008 2 118 11 11 ASN HB3 H 3.100 0.009 2 119 11 11 ASN HD21 H 7.119 0.003 1 120 11 11 ASN HD22 H 7.652 0.005 1 121 11 11 ASN CA C 51.990 0.036 1 122 11 11 ASN CB C 37.823 0.02 1 123 11 11 ASN N N 122.080 0.029 1 124 11 11 ASN ND2 N 113.590 0.02 1 125 12 12 PRO HA H 3.832 0.005 1 126 12 12 PRO HB2 H 1.291 0.011 2 127 12 12 PRO HB3 H 0.918 0.01 2 128 12 12 PRO HG2 H 1.566 0.007 2 129 12 12 PRO HG3 H 1.693 0.009 2 130 12 12 PRO HD2 H 3.390 0.009 2 131 12 12 PRO HD3 H 3.398 0.01 2 132 12 12 PRO C C 177.286 0.200 1 133 12 12 PRO CA C 67.330 0.061 1 134 12 12 PRO CB C 30.832 0.056 1 135 12 12 PRO CG C 29.316 0.037 1 136 12 12 PRO CD C 50.311 0.027 1 137 13 13 ASP H H 8.057 0.004 1 138 13 13 ASP HA H 4.625 0.009 1 139 13 13 ASP HB2 H 2.795 0.006 2 140 13 13 ASP HB3 H 2.754 0.001 2 141 13 13 ASP C C 179.704 0.200 1 142 13 13 ASP CA C 58.766 0.024 1 143 13 13 ASP CB C 41.029 0.200 1 144 13 13 ASP N N 116.566 0.045 1 145 14 14 GLN H H 8.209 0.007 1 146 14 14 GLN HA H 4.144 0.01 1 147 14 14 GLN HB2 H 1.743 0.016 2 148 14 14 GLN HB3 H 2.460 0.015 2 149 14 14 GLN HG2 H 2.737 0.019 2 150 14 14 GLN HG3 H 2.416 0.013 2 151 14 14 GLN HE21 H 8.240 0.005 1 152 14 14 GLN HE22 H 7.752 0.006 1 153 14 14 GLN C C 180.083 0.200 1 154 14 14 GLN CA C 59.094 0.028 1 155 14 14 GLN CB C 29.271 0.104 1 156 14 14 GLN CG C 35.019 0.023 1 157 14 14 GLN N N 122.247 0.033 1 158 14 14 GLN NE2 N 114.162 0.062 1 159 15 15 LEU H H 8.200 0.006 1 160 15 15 LEU HA H 3.999 0.007 1 161 15 15 LEU HB2 H 1.347 0.011 2 162 15 15 LEU HB3 H 0.778 0.01 2 163 15 15 LEU HG H 1.367 0.009 1 164 15 15 LEU HD1 H 0.584 0.006 2 165 15 15 LEU HD2 H 0.405 0.008 2 166 15 15 LEU CB C 43.594 0.044 1 167 15 15 LEU CG C 27.040 0.035 1 168 15 15 LEU CD1 C 24.477 0.031 2 169 15 15 LEU CD2 C 27.065 0.038 2 170 15 15 LEU N N 123.328 0.052 1 171 16 16 CYS C C 176.784 0.200 1 172 17 17 ALA H H 8.083 0.005 1 173 17 17 ALA HA H 4.352 0.01 1 174 17 17 ALA HB H 1.616 0.007 1 175 17 17 ALA C C 180.063 0.200 1 176 17 17 ALA CA C 55.957 0.027 1 177 17 17 ALA CB C 18.841 0.111 1 178 17 17 ALA N N 121.286 0.016 1 179 18 18 PHE H H 7.904 0.009 1 180 18 18 PHE HA H 4.383 0.007 1 181 18 18 PHE HB2 H 3.077 0.016 2 182 18 18 PHE HB3 H 3.072 0.017 2 183 18 18 PHE HD1 H 6.415 0.005 3 184 18 18 PHE HD2 H 6.415 0.005 3 185 18 18 PHE HE1 H 6.485 0.006 3 186 18 18 PHE HE2 H 6.485 0.006 3 187 18 18 PHE HZ H 6.711 0.004 1 188 18 18 PHE C C 176.710 0.200 1 189 18 18 PHE CA C 62.248 0.031 1 190 18 18 PHE CB C 39.135 0.04 1 191 18 18 PHE CD1 C 130.716 0.066 3 192 18 18 PHE CD2 C 130.716 0.066 3 193 18 18 PHE CE1 C 129.664 0.049 3 194 18 18 PHE CE2 C 129.664 0.049 3 195 18 18 PHE CZ C 127.053 0.056 1 196 18 18 PHE N N 120.422 0.046 1 197 19 19 PHE H H 8.434 0.004 1 198 19 19 PHE HA H 3.989 0.008 1 199 19 19 PHE HB2 H 3.049 0.008 2 200 19 19 PHE HB3 H 3.391 0.014 2 201 19 19 PHE HD1 H 7.803 0.005 3 202 19 19 PHE HD2 H 7.803 0.005 3 203 19 19 PHE HE1 H 7.387 0.006 3 204 19 19 PHE HE2 H 7.387 0.006 3 205 19 19 PHE HZ H 7.967 0.007 1 206 19 19 PHE C C 179.984 0.200 1 207 19 19 PHE CA C 64.822 0.04 1 208 19 19 PHE CB C 39.037 0.077 1 209 19 19 PHE CD1 C 132.233 0.025 3 210 19 19 PHE CD2 C 132.233 0.025 3 211 19 19 PHE CE1 C 130.542 0.200 3 212 19 19 PHE CE2 C 130.542 0.200 3 213 19 19 PHE N N 116.542 0.038 1 214 20 20 HIS H H 8.545 0.007 1 215 20 20 HIS HA H 4.356 0.013 1 216 20 20 HIS HB2 H 3.229 0.005 2 217 20 20 HIS HB3 H 3.368 0.006 2 218 20 20 HIS C C 177.673 0.200 1 219 20 20 HIS CA C 62.046 0.009 1 220 20 20 HIS CB C 31.010 0.028 1 221 20 20 HIS N N 119.462 0.031 1 222 21 21 SER H H 8.434 0.003 1 223 21 21 SER HA H 4.315 0.013 1 224 21 21 SER HB2 H 3.950 0.013 2 225 21 21 SER HB3 H 4.050 0.003 2 226 21 21 SER C C 176.661 0.200 1 227 21 21 SER CA C 63.792 0.04 1 228 21 21 SER CB C 63.653 0.114 1 229 21 21 SER N N 117.368 0.059 1 230 22 22 VAL H H 7.982 0.006 1 231 22 22 VAL HA H 3.520 0.009 1 232 22 22 VAL HB H 1.773 0.009 1 233 22 22 VAL HG1 H 0.531 0.004 2 234 22 22 VAL HG2 H 0.648 0.005 2 235 22 22 VAL C C 176.393 0.200 1 236 22 22 VAL CA C 65.550 0.041 1 237 22 22 VAL CB C 32.004 0.026 1 238 22 22 VAL CG1 C 22.384 0.024 2 239 22 22 VAL CG2 C 22.720 0.019 2 240 22 22 VAL N N 119.459 0.031 1 241 23 23 HIS H H 7.215 0.007 1 242 23 23 HIS HA H 4.307 0.008 1 243 23 23 HIS HB2 H 3.447 0.006 2 244 23 23 HIS HB3 H 3.365 0.005 2 245 23 23 HIS C C 177.148 0.200 1 246 23 23 HIS CA C 60.014 0.028 1 247 23 23 HIS CB C 30.824 0.037 1 248 23 23 HIS N N 118.882 0.047 1 249 24 24 ASP H H 8.193 0.002 1 250 24 24 ASP HA H 4.438 0.005 1 251 24 24 ASP HB2 H 2.763 0.004 1 252 24 24 ASP HB3 H 2.763 0.004 1 253 24 24 ASP C C 176.993 0.200 1 254 24 24 ASP CA C 57.343 0.007 1 255 24 24 ASP CB C 41.823 0.021 1 256 24 24 ASP N N 118.715 0.029 1 257 25 25 ASP H H 7.544 0.003 1 258 25 25 ASP HA H 4.969 0.007 1 259 25 25 ASP HB2 H 2.990 0.006 2 260 25 25 ASP HB3 H 2.498 0.009 2 261 25 25 ASP CA C 52.328 0.024 1 262 25 25 ASP CB C 41.150 0.200 1 263 25 25 ASP N N 114.594 0.033 1 264 26 26 PRO HA H 4.536 0.0 1 265 26 26 PRO HG2 H 2.176 0.003 2 266 26 26 PRO HG3 H 2.091 0.006 2 267 26 26 PRO HD2 H 3.581 0.007 2 268 26 26 PRO HD3 H 3.800 0.007 2 269 26 26 PRO C C 180.064 0.200 1 270 26 26 PRO CA C 65.302 0.012 1 271 26 26 PRO CG C 28.034 0.016 1 272 26 26 PRO CD C 50.815 0.012 1 273 27 27 SER H H 8.383 0.001 1 274 27 27 SER HA H 4.465 0.005 1 275 27 27 SER HB2 H 4.092 0.009 2 276 27 27 SER HB3 H 4.093 0.01 2 277 27 27 SER C C 176.168 0.200 1 278 27 27 SER CA C 62.127 0.02 1 279 27 27 SER CB C 63.412 0.200 1 280 27 27 SER N N 115.895 0.036 1 281 28 28 GLN H H 7.872 0.005 1 282 28 28 GLN HA H 4.716 0.006 1 283 28 28 GLN HB2 H 2.653 0.007 2 284 28 28 GLN HB3 H 1.946 0.011 2 285 28 28 GLN HG2 H 2.310 0.004 2 286 28 28 GLN HG3 H 2.472 0.01 2 287 28 28 GLN HE21 H 6.872 0.001 1 288 28 28 GLN HE22 H 7.710 0.003 1 289 28 28 GLN C C 176.451 0.200 1 290 28 28 GLN CA C 55.702 0.028 1 291 28 28 GLN CB C 29.281 0.015 1 292 28 28 GLN CG C 34.503 0.015 1 293 28 28 GLN N N 120.756 0.029 1 294 28 28 GLN NE2 N 114.658 0.183 1 295 29 29 SER H H 7.847 0.006 1 296 29 29 SER HA H 3.883 0.011 1 297 29 29 SER HB2 H 3.928 0.007 2 298 29 29 SER HB3 H 4.006 0.006 2 299 29 29 SER C C 174.588 0.200 1 300 29 29 SER CA C 64.619 0.01 1 301 29 29 SER CB C 63.946 0.008 1 302 29 29 SER N N 116.384 0.049 1 303 30 30 ALA H H 8.659 0.004 1 304 30 30 ALA HA H 4.120 0.006 1 305 30 30 ALA HB H 1.476 0.006 1 306 30 30 ALA C C 180.907 0.200 1 307 30 30 ALA CA C 56.602 0.012 1 308 30 30 ALA CB C 18.575 0.02 1 309 30 30 ALA N N 123.702 0.042 1 310 31 31 ASN H H 8.019 0.004 1 311 31 31 ASN HA H 4.559 0.009 1 312 31 31 ASN HB2 H 2.916 0.006 2 313 31 31 ASN HB3 H 2.917 0.008 2 314 31 31 ASN HD21 H 7.037 0.011 1 315 31 31 ASN HD22 H 7.800 0.013 1 316 31 31 ASN C C 177.938 0.200 1 317 31 31 ASN CA C 56.728 0.024 1 318 31 31 ASN CB C 38.896 0.074 1 319 31 31 ASN N N 119.375 0.057 1 320 31 31 ASN ND2 N 113.662 0.179 1 321 32 32 LEU H H 8.696 0.007 1 322 32 32 LEU HA H 4.151 0.008 1 323 32 32 LEU HB2 H 1.415 0.009 2 324 32 32 LEU HB3 H 1.816 0.013 2 325 32 32 LEU HG H 1.851 0.005 1 326 32 32 LEU HD1 H 0.632 0.006 2 327 32 32 LEU HD2 H 0.960 0.008 2 328 32 32 LEU C C 180.634 0.200 1 329 32 32 LEU CA C 58.697 0.12 1 330 32 32 LEU CB C 42.565 0.054 1 331 32 32 LEU CG C 27.867 0.02 1 332 32 32 LEU CD1 C 26.900 0.017 2 333 32 32 LEU CD2 C 23.453 0.021 2 334 32 32 LEU N N 121.612 0.036 1 335 33 33 LEU H H 8.919 0.003 1 336 33 33 LEU HA H 4.068 0.016 1 337 33 33 LEU HB2 H 1.927 0.008 2 338 33 33 LEU HB3 H 1.589 0.006 2 339 33 33 LEU HG H 1.339 0.006 1 340 33 33 LEU HD1 H 0.732 0.012 2 341 33 33 LEU HD2 H 0.708 0.007 2 342 33 33 LEU C C 177.443 0.200 1 343 33 33 LEU CA C 58.672 0.16 1 344 33 33 LEU CB C 42.451 0.039 1 345 33 33 LEU CG C 28.041 0.031 1 346 33 33 LEU CD1 C 26.377 0.132 2 347 33 33 LEU CD2 C 24.216 0.029 2 348 33 33 LEU N N 123.031 0.017 1 349 34 34 ALA H H 7.790 0.004 1 350 34 34 ALA HA H 3.962 0.01 1 351 34 34 ALA HB H 1.566 0.003 1 352 34 34 ALA C C 181.350 0.200 1 353 34 34 ALA CA C 56.259 0.026 1 354 34 34 ALA CB C 18.451 0.026 1 355 34 34 ALA N N 122.086 0.047 1 356 35 35 GLU H H 7.889 0.004 1 357 35 35 GLU HA H 4.066 0.008 1 358 35 35 GLU HB2 H 2.150 0.011 2 359 35 35 GLU HB3 H 2.144 0.01 2 360 35 35 GLU HG2 H 2.414 0.009 2 361 35 35 GLU HG3 H 2.404 0.008 2 362 35 35 GLU C C 178.625 0.200 1 363 35 35 GLU CA C 59.707 0.043 1 364 35 35 GLU CB C 30.265 0.200 1 365 35 35 GLU CG C 36.741 0.038 1 366 35 35 GLU N N 118.008 0.03 1 367 36 36 ALA H H 8.195 0.012 1 368 36 36 ALA HA H 4.159 0.008 1 369 36 36 ALA HB H 0.968 0.007 1 370 36 36 ALA C C 179.696 0.200 1 371 36 36 ALA CA C 55.860 0.026 1 372 36 36 ALA CB C 17.748 0.061 1 373 36 36 ALA N N 125.419 0.026 1 374 37 37 LYS H H 8.351 0.005 1 375 37 37 LYS HA H 3.659 0.008 1 376 37 37 LYS HB2 H 1.629 0.006 2 377 37 37 LYS HB3 H 1.835 0.006 2 378 37 37 LYS HG2 H 1.021 0.004 2 379 37 37 LYS HG3 H 1.353 0.007 2 380 37 37 LYS HD2 H 1.199 0.003 2 381 37 37 LYS HD3 H 1.200 0.004 2 382 37 37 LYS HE2 H 2.343 0.003 2 383 37 37 LYS HE3 H 2.243 0.006 2 384 37 37 LYS C C 179.190 0.200 1 385 37 37 LYS CA C 60.563 0.026 1 386 37 37 LYS CB C 33.096 0.029 1 387 37 37 LYS CG C 25.960 0.036 1 388 37 37 LYS CD C 30.300 0.015 1 389 37 37 LYS CE C 42.045 0.025 1 390 37 37 LYS N N 118.150 0.032 1 391 38 38 LYS H H 7.554 0.006 1 392 38 38 LYS HA H 4.116 0.005 1 393 38 38 LYS HB2 H 1.940 0.002 2 394 38 38 LYS HB3 H 1.938 0.003 2 395 38 38 LYS HG2 H 1.445 0.002 2 396 38 38 LYS HG3 H 1.645 0.003 2 397 38 38 LYS HD2 H 1.727 0.006 2 398 38 38 LYS HD3 H 1.727 0.004 2 399 38 38 LYS HE2 H 2.962 0.005 1 400 38 38 LYS HE3 H 2.962 0.005 1 401 38 38 LYS C C 179.587 0.200 1 402 38 38 LYS CA C 60.346 0.042 1 403 38 38 LYS CB C 33.191 0.018 1 404 38 38 LYS CG C 25.843 0.011 1 405 38 38 LYS CD C 30.306 0.024 1 406 38 38 LYS CE C 42.704 0.008 1 407 38 38 LYS N N 120.431 0.025 1 408 39 39 LEU H H 8.165 0.006 1 409 39 39 LEU HA H 4.132 0.008 1 410 39 39 LEU HB2 H 1.607 0.005 2 411 39 39 LEU HB3 H 1.790 0.006 2 412 39 39 LEU HG H 1.411 0.012 1 413 39 39 LEU HD1 H 0.885 0.005 2 414 39 39 LEU HD2 H 0.861 0.006 2 415 39 39 LEU C C 177.925 0.200 1 416 39 39 LEU CA C 58.304 0.074 1 417 39 39 LEU CB C 42.728 0.037 1 418 39 39 LEU CG C 27.303 0.027 1 419 39 39 LEU CD1 C 24.051 0.355 2 420 39 39 LEU CD2 C 25.433 0.404 2 421 39 39 LEU N N 123.670 0.031 1 422 40 40 ASN H H 8.433 0.004 1 423 40 40 ASN HA H 3.916 0.021 1 424 40 40 ASN HB2 H 3.028 0.009 2 425 40 40 ASN HB3 H 2.420 0.012 2 426 40 40 ASN HD21 H 6.726 0.006 1 427 40 40 ASN HD22 H 8.091 0.013 1 428 40 40 ASN C C 177.649 0.200 1 429 40 40 ASN CA C 58.724 0.061 1 430 40 40 ASN CB C 41.479 0.029 1 431 40 40 ASN N N 117.565 0.032 1 432 40 40 ASN ND2 N 116.033 0.076 1 433 41 41 ASP H H 8.030 0.007 1 434 41 41 ASP HA H 4.531 0.011 1 435 41 41 ASP HB2 H 2.769 0.01 2 436 41 41 ASP HB3 H 2.760 0.012 2 437 41 41 ASP C C 178.914 0.200 1 438 41 41 ASP CA C 57.719 0.012 1 439 41 41 ASP CB C 41.038 0.002 1 440 41 41 ASP N N 119.617 0.026 1 441 42 42 ALA H H 8.230 0.004 1 442 42 42 ALA HA H 4.252 0.008 1 443 42 42 ALA HB H 1.607 0.006 1 444 42 42 ALA C C 179.447 0.200 1 445 42 42 ALA CA C 55.126 0.032 1 446 42 42 ALA CB C 19.149 0.03 1 447 42 42 ALA N N 123.723 0.014 1 448 43 43 GLN H H 7.533 0.005 1 449 43 43 GLN HA H 4.427 0.003 1 450 43 43 GLN HB2 H 2.534 0.01 2 451 43 43 GLN HB3 H 1.720 0.007 2 452 43 43 GLN HG2 H 2.339 0.008 2 453 43 43 GLN HG3 H 2.650 0.006 2 454 43 43 GLN HE21 H 8.669 0.006 1 455 43 43 GLN HE22 H 7.229 0.006 1 456 43 43 GLN C C 174.065 0.200 1 457 43 43 GLN CA C 55.774 0.013 1 458 43 43 GLN CB C 29.042 0.04 1 459 43 43 GLN CG C 36.436 0.031 1 460 43 43 GLN N N 115.236 0.04 1 461 43 43 GLN NE2 N 112.193 0.05 1 462 44 44 ALA H H 7.159 0.004 1 463 44 44 ALA HA H 4.384 0.01 1 464 44 44 ALA HB H 1.488 0.005 1 465 44 44 ALA CA C 51.786 0.026 1 466 44 44 ALA CB C 18.691 0.009 1 467 44 44 ALA N N 125.021 0.078 1 468 45 45 PRO HA H 4.472 0.005 1 469 45 45 PRO HB2 H 1.997 0.014 2 470 45 45 PRO HB3 H 2.351 0.004 2 471 45 45 PRO HG2 H 2.107 0.005 2 472 45 45 PRO HG3 H 2.118 0.009 2 473 45 45 PRO HD2 H 3.676 0.004 2 474 45 45 PRO HD3 H 3.853 0.016 2 475 45 45 PRO C C 176.110 0.200 1 476 45 45 PRO CA C 64.068 0.012 1 477 45 45 PRO CB C 32.723 0.15 1 478 45 45 PRO CG C 28.220 0.01 1 479 45 45 PRO CD C 51.256 0.008 1 480 46 46 LYS H H 8.069 0.003 1 481 46 46 LYS HA H 4.229 0.001 1 482 46 46 LYS HB2 H 1.747 0.001 2 483 46 46 LYS HB3 H 1.905 0.001 2 484 46 46 LYS HG2 H 1.480 0.001 2 485 46 46 LYS HG3 H 1.480 0.001 2 486 46 46 LYS HD2 H 1.727 0.050 1 487 46 46 LYS HD3 H 1.727 0.050 1 488 46 46 LYS HE2 H 3.074 0.050 1 489 46 46 LYS HE3 H 3.074 0.050 1 490 46 46 LYS CA C 58.148 0.009 1 491 46 46 LYS CB C 34.624 0.003 1 492 46 46 LYS CG C 25.433 0.024 1 493 46 46 LYS CD C 29.797 0.200 1 494 46 46 LYS CE C 43.133 0.200 1 495 46 46 LYS N N 127.907 0.018 1 stop_ save_ save_assigned_chem_shift_list_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCA' 'iHNCA_CNSyn_AS69 (H[N_[CA]].onebond)' 'CNAS69_iHNCA (H[N_[CA]].onebond)' '3D 1H-15N NOESY' 'CNAS69_Syn_3DHNHA (H[N[ca[HA]]])' '3D 1H-13C NOESY' '3D HCCH-COSY' '3D HBHA(CO)NH' 'CNSyn_AS69_3DHNHA (H[N[ca[HA]]])' '3D HNCO' '2D 1H-13C HSQC/HMQC' 'CNSyn_AS69_2DaromaHSQC_noesy (H[c]_H.through-space)' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $AS69_CNAsyn $CNAS69_Asyn stop_ _Sample_conditions_label $Standard_30 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'AS69 OX, 2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLY H H 8.041 0.005 1 2 2 2 GLY HA2 H 3.938 0.006 2 3 2 2 GLY HA3 H 4.090 0.005 2 4 2 2 GLY C C 173.224 0.200 1 5 2 2 GLY CA C 45.998 0.022 1 6 2 2 GLY N N 109.495 0.052 1 7 3 3 GLU H H 8.298 0.005 1 8 3 3 GLU HA H 4.566 0.005 1 9 3 3 GLU HB2 H 2.115 0.008 2 10 3 3 GLU HB3 H 2.112 0.008 2 11 3 3 GLU HG2 H 2.221 0.005 2 12 3 3 GLU HG3 H 2.345 0.005 2 13 3 3 GLU C C 175.077 0.200 1 14 3 3 GLU CA C 56.734 0.009 1 15 3 3 GLU CB C 32.566 0.014 1 16 3 3 GLU CG C 37.063 0.025 1 17 3 3 GLU N N 121.838 0.026 1 18 4 4 ILE H H 8.272 0.003 1 19 4 4 ILE HA H 5.038 0.009 1 20 4 4 ILE HB H 1.677 0.005 1 21 4 4 ILE HG12 H 1.460 0.004 2 22 4 4 ILE HG13 H 1.129 0.007 2 23 4 4 ILE HG2 H 0.654 0.003 1 24 4 4 ILE HD1 H 0.786 0.004 1 25 4 4 ILE C C 176.181 0.200 1 26 4 4 ILE CA C 60.903 0.043 1 27 4 4 ILE CB C 39.893 0.013 1 28 4 4 ILE CG1 C 28.343 0.025 1 29 4 4 ILE CG2 C 18.256 0.036 1 30 4 4 ILE CD1 C 13.803 0.014 1 31 4 4 ILE N N 126.046 0.039 1 32 5 5 PHE H H 8.788 0.005 1 33 5 5 PHE HA H 5.088 0.009 1 34 5 5 PHE HB2 H 2.996 0.012 2 35 5 5 PHE HB3 H 3.043 0.012 2 36 5 5 PHE HD1 H 6.999 0.008 3 37 5 5 PHE HD2 H 6.999 0.008 3 38 5 5 PHE HE1 H 7.321 0.006 3 39 5 5 PHE HE2 H 7.321 0.006 3 40 5 5 PHE HZ H 7.484 0.006 1 41 5 5 PHE C C 180.804 0.200 1 42 5 5 PHE CA C 56.216 0.026 1 43 5 5 PHE CB C 42.414 0.031 1 44 5 5 PHE CD1 C 132.257 0.038 3 45 5 5 PHE CD2 C 132.257 0.038 3 46 5 5 PHE CE1 C 130.436 0.200 3 47 5 5 PHE CE2 C 130.436 0.200 3 48 5 5 PHE N N 124.688 0.041 1 49 6 6 TYR H H 8.415 0.004 1 50 6 6 TYR HA H 4.929 0.008 1 51 6 6 TYR HB2 H 2.816 0.011 2 52 6 6 TYR HB3 H 3.221 0.007 2 53 6 6 TYR HD1 H 7.206 0.006 3 54 6 6 TYR HD2 H 7.206 0.006 3 55 6 6 TYR HE1 H 6.549 0.005 3 56 6 6 TYR HE2 H 6.549 0.005 3 57 6 6 TYR C C 175.548 0.200 1 58 6 6 TYR CA C 57.100 0.025 1 59 6 6 TYR CB C 41.960 0.119 1 60 6 6 TYR CD1 C 133.088 0.014 3 61 6 6 TYR CD2 C 133.088 0.014 3 62 6 6 TYR CE1 C 117.133 0.052 3 63 6 6 TYR CE2 C 117.133 0.052 3 64 6 6 TYR N N 118.505 0.036 1 65 7 7 LEU H H 8.614 0.01 1 66 7 7 LEU HA H 4.839 0.015 1 67 7 7 LEU HB2 H 1.301 0.016 2 68 7 7 LEU HB3 H 1.648 0.01 2 69 7 7 LEU HG H 1.600 0.005 1 70 7 7 LEU HD1 H 0.757 0.006 2 71 7 7 LEU HD2 H 0.391 0.004 2 72 7 7 LEU CA C 52.828 0.038 1 73 7 7 LEU CB C 43.854 0.034 1 74 7 7 LEU CG C 26.807 0.023 1 75 7 7 LEU CD1 C 23.864 0.024 2 76 7 7 LEU CD2 C 26.776 0.032 2 77 7 7 LEU N N 119.897 0.035 1 78 8 8 PRO HA H 4.552 0.008 1 79 8 8 PRO HB2 H 2.332 0.009 2 80 8 8 PRO HB3 H 2.042 0.011 2 81 8 8 PRO HG2 H 1.966 0.008 2 82 8 8 PRO HG3 H 2.043 0.012 2 83 8 8 PRO HD2 H 3.766 0.013 2 84 8 8 PRO HD3 H 3.539 0.011 2 85 8 8 PRO C C 177.359 0.200 1 86 8 8 PRO CA C 65.432 0.086 1 87 8 8 PRO CB C 33.471 0.025 1 88 8 8 PRO CG C 27.946 0.038 1 89 8 8 PRO CD C 51.497 0.058 1 90 9 9 ASN H H 8.947 0.004 1 91 9 9 ASN HA H 4.957 0.007 1 92 9 9 ASN HB2 H 2.785 0.01 2 93 9 9 ASN HB3 H 2.957 0.01 2 94 9 9 ASN HD21 H 7.071 0.01 1 95 9 9 ASN HD22 H 7.401 0.008 1 96 9 9 ASN C C 175.930 0.200 1 97 9 9 ASN CA C 53.350 0.034 1 98 9 9 ASN CB C 39.480 0.029 1 99 9 9 ASN N N 113.790 0.038 1 100 9 9 ASN ND2 N 115.332 0.057 1 101 10 10 LEU H H 7.081 0.01 1 102 10 10 LEU HA H 4.345 0.017 1 103 10 10 LEU HB2 H 1.513 0.008 2 104 10 10 LEU HB3 H 1.413 0.013 2 105 10 10 LEU HG H 1.610 0.015 1 106 10 10 LEU HD1 H 0.660 0.006 2 107 10 10 LEU HD2 H 0.565 0.008 2 108 10 10 LEU C C 176.117 0.200 1 109 10 10 LEU CA C 55.677 0.015 1 110 10 10 LEU CB C 42.173 0.042 1 111 10 10 LEU CG C 29.186 0.051 1 112 10 10 LEU CD1 C 25.528 0.035 2 113 10 10 LEU CD2 C 23.559 0.025 2 114 10 10 LEU N N 121.596 0.047 1 115 11 11 ASN H H 8.729 0.006 1 116 11 11 ASN HA H 4.790 0.01 1 117 11 11 ASN HB2 H 2.783 0.011 2 118 11 11 ASN HB3 H 3.119 0.008 2 119 11 11 ASN HD21 H 7.176 0.008 1 120 11 11 ASN HD22 H 7.665 0.015 1 121 11 11 ASN CA C 51.998 0.024 1 122 11 11 ASN CB C 37.794 0.031 1 123 11 11 ASN N N 122.174 0.045 1 124 11 11 ASN ND2 N 114.190 0.066 1 125 12 12 PRO HA H 3.915 0.012 1 126 12 12 PRO HB2 H 1.563 0.015 2 127 12 12 PRO HB3 H 1.098 0.015 2 128 12 12 PRO HG2 H 1.714 0.004 2 129 12 12 PRO HG3 H 1.604 0.007 2 130 12 12 PRO HD2 H 3.466 0.008 2 131 12 12 PRO HD3 H 3.385 0.013 2 132 12 12 PRO C C 176.289 0.200 1 133 12 12 PRO CA C 66.819 0.061 1 134 12 12 PRO CB C 31.212 0.06 1 135 12 12 PRO CG C 29.083 0.031 1 136 12 12 PRO CD C 50.331 0.042 1 137 13 13 ASP H H 8.066 0.005 1 138 13 13 ASP HA H 4.545 0.007 1 139 13 13 ASP HB2 H 2.676 0.005 2 140 13 13 ASP HB3 H 2.791 0.017 2 141 13 13 ASP C C 179.157 0.200 1 142 13 13 ASP CA C 58.417 0.016 1 143 13 13 ASP CB C 40.914 0.200 1 144 13 13 ASP N N 118.423 0.108 1 145 14 14 GLN H H 8.073 0.005 1 146 14 14 GLN HA H 3.987 0.01 1 147 14 14 GLN HB2 H 1.634 0.013 2 148 14 14 GLN HB3 H 2.335 0.005 2 149 14 14 GLN HG2 H 2.326 0.008 2 150 14 14 GLN HG3 H 2.628 0.015 2 151 14 14 GLN HE21 H 7.721 0.007 1 152 14 14 GLN HE22 H 8.178 0.01 1 153 14 14 GLN C C 179.837 0.200 1 154 14 14 GLN CA C 58.829 0.057 1 155 14 14 GLN CB C 29.283 0.200 1 156 14 14 GLN CG C 34.810 0.046 1 157 14 14 GLN N N 123.133 0.031 1 158 14 14 GLN NE2 N 114.164 0.048 1 159 15 15 LEU H H 8.225 0.006 1 160 15 15 LEU HA H 3.344 0.007 1 161 15 15 LEU HB2 H 0.847 0.008 2 162 15 15 LEU HB3 H 1.272 0.009 2 163 15 15 LEU HG H 0.995 0.005 1 164 15 15 LEU HD1 H 0.138 0.005 2 165 15 15 LEU HD2 H 0.243 0.018 2 166 15 15 LEU CA C 58.062 0.022 1 167 15 15 LEU CB C 42.294 0.02 1 168 15 15 LEU CG C 26.567 0.015 1 169 15 15 LEU CD1 C 23.492 0.029 2 170 15 15 LEU CD2 C 25.089 0.365 2 171 15 15 LEU N N 122.206 0.035 1 172 16 16 CYS C C 176.282 0.200 1 173 16 16 CYS CA C 60.451 0.200 1 174 17 17 ALA H H 7.758 0.004 1 175 17 17 ALA HA H 4.267 0.006 1 176 17 17 ALA HB H 1.500 0.006 1 177 17 17 ALA C C 180.273 0.200 1 178 17 17 ALA CA C 55.892 0.011 1 179 17 17 ALA CB C 18.484 0.028 1 180 17 17 ALA N N 120.963 0.027 1 181 18 18 PHE H H 7.403 0.012 1 182 18 18 PHE HA H 4.596 0.011 1 183 18 18 PHE HB2 H 2.922 0.009 2 184 18 18 PHE HB3 H 3.106 0.014 2 185 18 18 PHE HD1 H 7.018 0.013 3 186 18 18 PHE HD2 H 7.018 0.013 3 187 18 18 PHE HE1 H 7.175 0.006 3 188 18 18 PHE HE2 H 7.175 0.006 3 189 18 18 PHE HZ H 7.364 0.005 1 190 18 18 PHE C C 176.827 0.200 1 191 18 18 PHE CA C 61.275 0.019 1 192 18 18 PHE CB C 38.635 0.029 1 193 18 18 PHE CD1 C 131.349 0.041 3 194 18 18 PHE CD2 C 131.349 0.041 3 195 18 18 PHE CE1 C 127.692 0.014 3 196 18 18 PHE CE2 C 127.692 0.014 3 197 18 18 PHE CZ C 130.143 0.031 1 198 18 18 PHE N N 121.960 0.026 1 199 19 19 PHE H H 8.317 0.007 1 200 19 19 PHE HA H 4.136 0.006 1 201 19 19 PHE HB2 H 3.227 0.008 2 202 19 19 PHE HB3 H 2.898 0.006 2 203 19 19 PHE HD1 H 6.791 0.011 3 204 19 19 PHE HD2 H 6.791 0.011 3 205 19 19 PHE HE1 H 6.922 0.050 3 206 19 19 PHE HE2 H 6.922 0.050 3 207 19 19 PHE C C 180.979 0.200 1 208 19 19 PHE CA C 58.636 0.02 1 209 19 19 PHE CB C 38.123 0.051 1 210 19 19 PHE N N 118.779 0.07 1 211 20 20 HIS H H 8.356 0.006 1 212 20 20 HIS HA H 4.191 0.008 1 213 20 20 HIS HB2 H 3.230 0.008 2 214 20 20 HIS HB3 H 3.220 0.005 2 215 20 20 HIS C C 176.939 0.200 1 216 20 20 HIS CA C 61.885 0.027 1 217 20 20 HIS CB C 31.277 0.200 1 218 20 20 HIS N N 117.772 0.044 1 219 21 21 SER H H 8.747 0.006 1 220 21 21 SER HA H 4.342 0.01 1 221 21 21 SER HB2 H 4.065 0.012 1 222 21 21 SER HB3 H 4.065 0.012 1 223 21 21 SER C C 176.702 0.200 1 224 21 21 SER CA C 63.612 0.061 1 225 21 21 SER CB C 63.305 0.200 1 226 21 21 SER N N 117.775 0.025 1 227 22 22 VAL H H 8.118 0.004 1 228 22 22 VAL HA H 3.561 0.01 1 229 22 22 VAL HB H 2.010 0.004 1 230 22 22 VAL HG1 H 0.679 0.007 2 231 22 22 VAL HG2 H 0.854 0.006 2 232 22 22 VAL C C 176.529 0.200 1 233 22 22 VAL CA C 65.760 0.042 1 234 22 22 VAL CB C 32.372 0.031 1 235 22 22 VAL CG1 C 23.469 0.019 2 236 22 22 VAL CG2 C 22.823 0.013 2 237 22 22 VAL N N 119.817 0.041 1 238 23 23 HIS H H 7.284 0.007 1 239 23 23 HIS HA H 4.294 0.01 1 240 23 23 HIS HB2 H 3.232 0.006 2 241 23 23 HIS HB3 H 3.415 0.015 2 242 23 23 HIS C C 177.161 0.200 1 243 23 23 HIS CA C 60.036 0.028 1 244 23 23 HIS CB C 31.713 0.044 1 245 23 23 HIS N N 118.775 0.052 1 246 24 24 ASP H H 8.532 0.003 1 247 24 24 ASP HA H 4.442 0.007 1 248 24 24 ASP HB2 H 2.795 0.015 2 249 24 24 ASP HB3 H 2.794 0.016 2 250 24 24 ASP C C 177.049 0.200 1 251 24 24 ASP CA C 57.259 0.037 1 252 24 24 ASP CB C 41.549 0.200 1 253 24 24 ASP N N 118.114 0.025 1 254 25 25 ASP H H 7.392 0.004 1 255 25 25 ASP HA H 5.013 0.008 1 256 25 25 ASP HB2 H 2.490 0.003 2 257 25 25 ASP HB3 H 3.021 0.01 2 258 25 25 ASP CA C 52.379 0.032 1 259 25 25 ASP CB C 41.228 0.200 1 260 25 25 ASP N N 115.208 0.037 1 261 26 26 PRO HA H 4.523 0.050 1 262 26 26 PRO HG2 H 2.176 0.004 2 263 26 26 PRO HG3 H 2.109 0.026 2 264 26 26 PRO HD2 H 3.795 0.005 2 265 26 26 PRO HD3 H 3.585 0.009 2 266 26 26 PRO C C 180.064 0.200 1 267 26 26 PRO CA C 65.543 0.200 1 268 26 26 PRO CG C 28.034 0.015 1 269 26 26 PRO CD C 50.814 0.013 1 270 27 27 SER H H 8.383 0.001 1 271 27 27 SER HA H 4.485 0.014 1 272 27 27 SER HB2 H 4.093 0.009 2 273 27 27 SER HB3 H 4.093 0.009 2 274 27 27 SER C C 176.208 0.200 1 275 27 27 SER CA C 62.132 0.018 1 276 27 27 SER CB C 63.412 0.200 1 277 27 27 SER N N 115.895 0.036 1 278 28 28 GLN H H 7.916 0.004 1 279 28 28 GLN HA H 4.795 0.007 1 280 28 28 GLN HB2 H 1.969 0.012 2 281 28 28 GLN HB3 H 2.704 0.014 2 282 28 28 GLN HG2 H 2.314 0.002 2 283 28 28 GLN HG3 H 2.500 0.008 2 284 28 28 GLN HE21 H 7.742 0.003 1 285 28 28 GLN HE22 H 6.871 0.001 1 286 28 28 GLN C C 176.687 0.200 1 287 28 28 GLN CA C 55.526 0.025 1 288 28 28 GLN CB C 29.155 0.039 1 289 28 28 GLN CG C 34.511 0.034 1 290 28 28 GLN N N 120.953 0.026 1 291 28 28 GLN NE2 N 114.695 0.194 1 292 29 29 SER H H 7.898 0.004 1 293 29 29 SER HA H 3.959 0.005 1 294 29 29 SER HB2 H 3.958 0.003 2 295 29 29 SER HB3 H 3.956 0.004 2 296 29 29 SER CA C 64.841 0.032 1 297 29 29 SER CB C 64.011 0.038 1 298 29 29 SER N N 116.486 0.028 1 299 30 30 ALA HA H 4.033 0.006 1 300 30 30 ALA HB H 1.475 0.01 1 301 30 30 ALA C C 180.449 0.200 1 302 30 30 ALA CA C 56.673 0.025 1 303 30 30 ALA CB C 18.526 0.019 1 304 31 31 ASN H H 7.960 0.005 1 305 31 31 ASN HA H 4.584 0.005 1 306 31 31 ASN HB2 H 2.951 0.003 2 307 31 31 ASN HB3 H 2.946 0.006 2 308 31 31 ASN HD21 H 7.049 0.005 1 309 31 31 ASN HD22 H 7.830 0.003 1 310 31 31 ASN C C 177.806 0.200 1 311 31 31 ASN CA C 56.747 0.018 1 312 31 31 ASN CB C 38.903 0.016 1 313 31 31 ASN N N 119.750 0.036 1 314 31 31 ASN ND2 N 113.788 0.215 1 315 32 32 LEU H H 8.734 0.004 1 316 32 32 LEU HA H 4.163 0.01 1 317 32 32 LEU HB2 H 1.931 0.007 2 318 32 32 LEU HB3 H 1.475 0.004 2 319 32 32 LEU HG H 1.895 0.016 1 320 32 32 LEU HD1 H 1.032 0.012 2 321 32 32 LEU HD2 H 0.734 0.005 2 322 32 32 LEU C C 180.663 0.200 1 323 32 32 LEU CA C 58.634 0.14 1 324 32 32 LEU CB C 42.902 0.035 1 325 32 32 LEU CG C 27.895 0.01 1 326 32 32 LEU CD1 C 23.403 0.013 2 327 32 32 LEU CD2 C 26.926 0.034 2 328 32 32 LEU N N 121.819 0.041 1 329 33 33 LEU H H 8.789 0.005 1 330 33 33 LEU HA H 4.076 0.016 1 331 33 33 LEU HB2 H 1.386 0.007 2 332 33 33 LEU HB3 H 1.838 0.005 2 333 33 33 LEU HG H 1.222 0.004 1 334 33 33 LEU HD1 H 0.154 0.004 2 335 33 33 LEU HD2 H 0.473 0.004 2 336 33 33 LEU C C 177.389 0.200 1 337 33 33 LEU CA C 58.679 0.164 1 338 33 33 LEU CB C 42.334 0.037 1 339 33 33 LEU CG C 27.512 0.052 1 340 33 33 LEU CD1 C 23.446 0.022 2 341 33 33 LEU CD2 C 26.472 0.023 2 342 33 33 LEU N N 122.613 0.037 1 343 34 34 ALA H H 7.802 0.004 1 344 34 34 ALA HA H 4.021 0.009 1 345 34 34 ALA HB H 1.597 0.007 1 346 34 34 ALA C C 181.424 0.200 1 347 34 34 ALA CA C 56.300 0.018 1 348 34 34 ALA CB C 18.434 0.034 1 349 34 34 ALA N N 122.258 0.059 1 350 35 35 GLU H H 8.068 0.003 1 351 35 35 GLU HA H 4.054 0.01 1 352 35 35 GLU HB2 H 2.146 0.005 2 353 35 35 GLU HB3 H 2.146 0.004 2 354 35 35 GLU HG2 H 2.420 0.01 2 355 35 35 GLU HG3 H 2.413 0.011 2 356 35 35 GLU C C 178.755 0.200 1 357 35 35 GLU CA C 59.743 0.024 1 358 35 35 GLU CB C 30.265 0.200 1 359 35 35 GLU CG C 36.790 0.027 1 360 35 35 GLU N N 118.315 0.036 1 361 36 36 ALA H H 8.135 0.006 1 362 36 36 ALA HA H 4.191 0.004 1 363 36 36 ALA HB H 0.972 0.006 1 364 36 36 ALA C C 179.780 0.200 1 365 36 36 ALA CA C 55.792 0.013 1 366 36 36 ALA CB C 17.921 0.053 1 367 36 36 ALA N N 125.894 0.024 1 368 37 37 LYS H H 8.561 0.006 1 369 37 37 LYS HA H 3.750 0.009 1 370 37 37 LYS HB2 H 1.812 0.012 2 371 37 37 LYS HB3 H 1.956 0.007 2 372 37 37 LYS HG2 H 1.509 0.005 2 373 37 37 LYS HG3 H 1.397 0.008 2 374 37 37 LYS HD2 H 1.621 0.008 2 375 37 37 LYS HD3 H 1.623 0.006 2 376 37 37 LYS HE2 H 2.949 0.005 2 377 37 37 LYS HE3 H 2.720 0.006 2 378 37 37 LYS C C 179.036 0.200 1 379 37 37 LYS CA C 60.625 0.016 1 380 37 37 LYS CB C 33.244 0.027 1 381 37 37 LYS CG C 26.640 0.031 1 382 37 37 LYS CD C 30.720 0.02 1 383 37 37 LYS CE C 42.371 0.073 1 384 37 37 LYS N N 118.769 0.048 1 385 38 38 LYS H H 7.687 0.005 1 386 38 38 LYS HA H 4.121 0.006 1 387 38 38 LYS HB2 H 1.944 0.006 2 388 38 38 LYS HB3 H 1.944 0.007 2 389 38 38 LYS HG2 H 1.647 0.005 2 390 38 38 LYS HG3 H 1.445 0.006 2 391 38 38 LYS HD2 H 1.728 0.003 2 392 38 38 LYS HD3 H 1.729 0.002 2 393 38 38 LYS HE2 H 2.965 0.004 2 394 38 38 LYS HE3 H 2.966 0.0 2 395 38 38 LYS C C 179.603 0.200 1 396 38 38 LYS CA C 60.429 0.029 1 397 38 38 LYS CB C 33.173 0.029 1 398 38 38 LYS CG C 25.847 0.015 1 399 38 38 LYS CD C 30.327 0.022 1 400 38 38 LYS CE C 42.690 0.008 1 401 38 38 LYS N N 120.845 0.025 1 402 39 39 LEU H H 7.960 0.005 1 403 39 39 LEU HA H 4.135 0.009 1 404 39 39 LEU HB2 H 1.552 0.017 2 405 39 39 LEU HB3 H 1.858 0.019 2 406 39 39 LEU HG H 1.330 0.008 1 407 39 39 LEU HD1 H 0.860 0.005 2 408 39 39 LEU HD2 H 0.813 0.017 2 409 39 39 LEU C C 177.821 0.200 1 410 39 39 LEU CA C 58.315 0.004 1 411 39 39 LEU CB C 42.598 0.056 1 412 39 39 LEU CG C 27.346 0.03 1 413 39 39 LEU CD1 C 23.692 0.031 2 414 39 39 LEU CD2 C 25.784 0.073 2 415 39 39 LEU N N 123.809 0.032 1 416 40 40 ASN H H 8.543 0.009 1 417 40 40 ASN HA H 3.858 0.007 1 418 40 40 ASN HB2 H 3.125 0.005 2 419 40 40 ASN HB3 H 2.433 0.008 2 420 40 40 ASN HD21 H 6.806 0.006 1 421 40 40 ASN HD22 H 7.942 0.009 1 422 40 40 ASN C C 177.852 0.200 1 423 40 40 ASN CA C 58.749 0.032 1 424 40 40 ASN CB C 41.705 0.023 1 425 40 40 ASN N N 117.609 0.036 1 426 40 40 ASN ND2 N 115.726 0.084 1 427 41 41 ASP H H 8.332 0.006 1 428 41 41 ASP HA H 4.499 0.01 1 429 41 41 ASP HB2 H 2.771 0.012 2 430 41 41 ASP HB3 H 2.781 0.008 2 431 41 41 ASP C C 178.878 0.200 1 432 41 41 ASP CA C 57.698 0.022 1 433 41 41 ASP CB C 40.802 0.053 1 434 41 41 ASP N N 120.202 0.034 1 435 42 42 ALA H H 8.129 0.005 1 436 42 42 ALA HA H 4.262 0.007 1 437 42 42 ALA HB H 1.605 0.014 1 438 42 42 ALA C C 179.298 0.200 1 439 42 42 ALA CA C 55.023 0.02 1 440 42 42 ALA CB C 19.121 0.034 1 441 42 42 ALA N N 123.828 0.037 1 442 43 43 GLN H H 7.475 0.005 1 443 43 43 GLN HA H 4.427 0.006 1 444 43 43 GLN HB2 H 1.717 0.012 2 445 43 43 GLN HB3 H 2.527 0.01 2 446 43 43 GLN HG2 H 2.325 0.01 2 447 43 43 GLN HG3 H 2.645 0.005 2 448 43 43 GLN HE21 H 8.663 0.006 1 449 43 43 GLN HE22 H 7.108 0.007 1 450 43 43 GLN C C 174.072 0.200 1 451 43 43 GLN CA C 55.712 0.038 1 452 43 43 GLN CB C 29.053 0.048 1 453 43 43 GLN CG C 36.415 0.031 1 454 43 43 GLN N N 115.522 0.03 1 455 43 43 GLN NE2 N 112.158 0.034 1 456 44 44 ALA H H 7.179 0.003 1 457 44 44 ALA HA H 4.387 0.013 1 458 44 44 ALA HB H 1.489 0.007 1 459 44 44 ALA CA C 51.775 0.025 1 460 44 44 ALA CB C 18.685 0.022 1 461 44 44 ALA N N 124.921 0.071 1 462 45 45 PRO HA H 4.471 0.005 1 463 45 45 PRO HB2 H 1.997 0.014 2 464 45 45 PRO HB3 H 2.351 0.004 2 465 45 45 PRO HG2 H 2.107 0.005 2 466 45 45 PRO HG3 H 2.120 0.01 2 467 45 45 PRO HD2 H 3.848 0.003 2 468 45 45 PRO HD3 H 3.675 0.004 2 469 45 45 PRO C C 176.110 0.200 1 470 45 45 PRO CA C 64.068 0.012 1 471 45 45 PRO CB C 32.723 0.15 1 472 45 45 PRO CG C 28.220 0.01 1 473 45 45 PRO CD C 51.256 0.008 1 474 46 46 LYS H H 8.069 0.003 1 475 46 46 LYS HA H 4.229 0.001 1 476 46 46 LYS HB2 H 1.747 0.001 2 477 46 46 LYS HB3 H 1.905 0.001 2 478 46 46 LYS HG2 H 1.480 0.001 1 479 46 46 LYS HG3 H 1.480 0.001 1 480 46 46 LYS HD2 H 1.727 0.050 1 481 46 46 LYS HD3 H 1.727 0.050 1 482 46 46 LYS HE2 H 3.074 0.050 1 483 46 46 LYS HE3 H 3.074 0.050 1 484 46 46 LYS CA C 58.148 0.009 1 485 46 46 LYS CB C 34.624 0.003 1 486 46 46 LYS CG C 25.433 0.024 1 487 46 46 LYS CD C 29.797 0.200 1 488 46 46 LYS CE C 43.133 0.200 1 489 46 46 LYS N N 127.908 0.019 1 stop_ save_ save_assigned_chem_shift_list_3 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC/HMQC' '3D HNCA' 'iHNCA_CNSyn_AS69 (H[N_[CA]].onebond)' 'CNAS69_iHNCA (H[N_[CA]].onebond)' '3D 1H-15N NOESY' 'CNAS69_Syn_3DHNHA (H[N[ca[HA]]])' '3D 1H-13C NOESY' '3D HCCH-COSY' '3D HBHA(CO)NH' 'CNSyn_AS69_3DHNHA (H[N[ca[HA]]])' '3D HNCO' '2D 1H-13C HSQC/HMQC' 'CNSyn_AS69_2DaromaHSQC_noesy (H[c]_H.through-space)' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $AS69_CNAsyn $CNAS69_Asyn stop_ _Sample_conditions_label $Standard_30 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name A-Syn _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 GLU C C 176.543 0.200 1 2 1 1 GLU CA C 56.615 0.200 1 3 2 2 GLY H H 8.523 0.008 1 4 2 2 GLY HA2 H 4.079 0.006 2 5 2 2 GLY HA3 H 4.202 0.004 2 6 2 2 GLY C C 173.455 0.200 1 7 2 2 GLY CA C 45.330 0.015 1 8 2 2 GLY N N 109.280 0.008 1 9 3 3 VAL H H 8.006 0.01 1 10 3 3 VAL HA H 5.184 0.006 1 11 3 3 VAL HB H 2.218 0.003 1 12 3 3 VAL HG1 H 1.007 0.006 2 13 3 3 VAL HG2 H 0.936 0.007 2 14 3 3 VAL C C 175.058 0.200 1 15 3 3 VAL CA C 60.249 0.018 1 16 3 3 VAL CB C 35.197 0.02 1 17 3 3 VAL CG1 C 22.431 0.011 2 18 3 3 VAL CG2 C 20.204 0.017 2 19 3 3 VAL N N 114.826 0.023 1 20 4 4 LEU H H 9.115 0.005 1 21 4 4 LEU HA H 4.975 0.011 1 22 4 4 LEU HB2 H 1.740 0.008 2 23 4 4 LEU HB3 H 1.914 0.004 2 24 4 4 LEU HG H 1.758 0.01 1 25 4 4 LEU HD1 H 0.920 0.007 2 26 4 4 LEU HD2 H 0.962 0.012 2 27 4 4 LEU C C 175.966 0.200 1 28 4 4 LEU CA C 54.145 0.02 1 29 4 4 LEU CB C 46.200 0.021 1 30 4 4 LEU CG C 27.069 0.027 1 31 4 4 LEU CD1 C 26.473 0.018 2 32 4 4 LEU CD2 C 25.363 0.023 2 33 4 4 LEU N N 123.048 0.009 1 34 5 5 TYR H H 8.702 0.006 1 35 5 5 TYR HA H 4.805 0.005 1 36 5 5 TYR HB2 H 2.514 0.009 2 37 5 5 TYR HB3 H 2.689 0.01 2 38 5 5 TYR HD1 H 7.026 0.01 3 39 5 5 TYR HD2 H 7.026 0.01 3 40 5 5 TYR HH H 12.534 0.003 1 41 5 5 TYR C C 174.008 0.200 1 42 5 5 TYR CA C 60.329 0.032 1 43 5 5 TYR CB C 38.535 0.051 1 44 5 5 TYR N N 122.116 0.023 1 45 6 6 VAL H H 7.027 0.008 1 46 6 6 VAL HA H 3.946 0.007 1 47 6 6 VAL HB H 1.338 0.008 1 48 6 6 VAL HG1 H 0.294 0.003 2 49 6 6 VAL HG2 H 0.169 0.006 2 50 6 6 VAL C C 178.774 0.200 1 51 6 6 VAL CA C 59.733 0.027 1 52 6 6 VAL CB C 34.634 0.013 1 53 6 6 VAL CG1 C 21.132 0.018 2 54 6 6 VAL CG2 C 21.962 0.013 2 55 6 6 VAL N N 128.532 0.017 1 56 7 7 GLY H H 7.715 0.005 1 57 7 7 GLY HA2 H 4.828 0.01 2 58 7 7 GLY HA3 H 3.026 0.007 2 59 7 7 GLY C C 172.782 0.200 1 60 7 7 GLY CA C 43.698 0.043 1 61 7 7 GLY N N 111.430 0.022 1 62 8 8 SER H H 8.492 0.007 1 63 8 8 SER HA H 5.235 0.009 1 64 8 8 SER HB2 H 3.351 0.004 2 65 8 8 SER HB3 H 3.564 0.006 2 66 8 8 SER C C 175.005 0.200 1 67 8 8 SER CA C 55.775 0.062 1 68 8 8 SER CB C 65.009 0.013 1 69 8 8 SER N N 111.513 0.024 1 70 9 9 LYS H H 9.189 0.007 1 71 9 9 LYS HA H 4.968 0.011 1 72 9 9 LYS HB2 H 2.188 0.009 2 73 9 9 LYS HB3 H 1.755 0.004 2 74 9 9 LYS HG2 H 1.472 0.01 2 75 9 9 LYS HG3 H 1.471 0.015 2 76 9 9 LYS HD2 H 1.800 0.008 2 77 9 9 LYS HD3 H 1.552 0.004 2 78 9 9 LYS HE2 H 2.932 0.015 2 79 9 9 LYS HE3 H 2.923 0.018 2 80 9 9 LYS C C 176.089 0.200 1 81 9 9 LYS CA C 55.828 0.025 1 82 9 9 LYS CB C 33.971 0.022 1 83 9 9 LYS CG C 24.866 0.012 1 84 9 9 LYS CD C 29.517 0.036 1 85 9 9 LYS CE C 42.097 0.183 1 86 9 9 LYS N N 128.183 0.03 1 87 10 10 THR H H 8.597 0.007 1 88 10 10 THR HA H 4.878 0.009 1 89 10 10 THR HB H 4.618 0.005 1 90 10 10 THR HG2 H 1.096 0.004 1 91 10 10 THR CA C 60.168 0.064 1 92 10 10 THR CB C 72.219 0.200 1 93 10 10 THR CG2 C 21.818 0.02 1 94 10 10 THR N N 119.865 0.022 1 95 11 11 LYS HA H 4.784 0.050 1 96 11 11 LYS C C 178.079 0.200 1 97 12 12 GLU H H 8.023 0.007 1 98 12 12 GLU HA H 4.370 0.008 1 99 12 12 GLU HB2 H 2.128 0.006 2 100 12 12 GLU HB3 H 1.816 0.003 2 101 12 12 GLU HG2 H 2.200 0.002 2 102 12 12 GLU HG3 H 2.287 0.002 2 103 12 12 GLU C C 176.515 0.200 1 104 12 12 GLU CA C 57.024 0.016 1 105 12 12 GLU CB C 30.527 0.02 1 106 12 12 GLU CG C 36.943 0.028 1 107 12 12 GLU N N 115.184 0.026 1 108 13 13 GLY H H 7.495 0.006 1 109 13 13 GLY HA2 H 4.370 0.008 2 110 13 13 GLY HA3 H 3.936 0.003 2 111 13 13 GLY C C 172.669 0.200 1 112 13 13 GLY CA C 45.667 0.006 1 113 13 13 GLY N N 107.833 0.014 1 114 14 14 VAL H H 8.330 0.007 1 115 14 14 VAL HA H 5.001 0.011 1 116 14 14 VAL HB H 1.804 0.003 1 117 14 14 VAL HG1 H 1.034 0.005 2 118 14 14 VAL HG2 H 0.936 0.005 2 119 14 14 VAL C C 174.749 0.200 1 120 14 14 VAL CA C 61.224 0.032 1 121 14 14 VAL CB C 35.229 0.029 1 122 14 14 VAL CG1 C 22.394 0.014 2 123 14 14 VAL CG2 C 22.567 0.02 2 124 14 14 VAL N N 122.094 0.01 1 125 15 15 VAL H H 8.948 0.007 1 126 15 15 VAL HA H 4.069 0.004 1 127 15 15 VAL HB H 1.675 0.007 1 128 15 15 VAL HG1 H 0.821 0.008 2 129 15 15 VAL HG2 H 0.827 0.007 2 130 15 15 VAL C C 174.052 0.200 1 131 15 15 VAL CA C 61.227 0.013 1 132 15 15 VAL CB C 34.081 0.011 1 133 15 15 VAL CG1 C 21.611 0.200 2 134 15 15 VAL CG2 C 21.617 0.027 2 135 15 15 VAL N N 127.444 0.038 1 136 16 16 HIS H H 8.485 0.007 1 137 16 16 HIS HA H 5.187 0.006 1 138 16 16 HIS HB2 H 3.157 0.031 2 139 16 16 HIS HB3 H 3.081 0.006 2 140 16 16 HIS HD2 H 7.040 0.008 1 141 16 16 HIS HE1 H 7.371 0.009 1 142 16 16 HIS HE2 H 11.879 0.016 1 143 16 16 HIS C C 176.034 0.200 1 144 16 16 HIS CA C 55.960 0.028 1 145 16 16 HIS CB C 33.898 0.02 1 146 16 16 HIS CD2 C 120.350 0.200 1 147 16 16 HIS CE1 C 135.609 0.200 1 148 16 16 HIS N N 126.354 0.013 1 149 17 17 GLY H H 8.775 0.006 1 150 17 17 GLY HA2 H 3.651 0.007 2 151 17 17 GLY HA3 H 4.497 0.005 2 152 17 17 GLY C C 170.709 0.200 1 153 17 17 GLY CA C 46.408 0.029 1 154 17 17 GLY N N 110.628 0.023 1 155 18 18 VAL H H 8.327 0.005 1 156 18 18 VAL HA H 5.170 0.008 1 157 18 18 VAL HB H 1.944 0.003 1 158 18 18 VAL HG1 H 0.920 0.006 2 159 18 18 VAL HG2 H 1.019 0.007 2 160 18 18 VAL C C 173.281 0.200 1 161 18 18 VAL CA C 59.726 0.044 1 162 18 18 VAL CB C 36.256 0.019 1 163 18 18 VAL CG1 C 22.513 0.021 2 164 18 18 VAL CG2 C 22.431 0.017 2 165 18 18 VAL N N 114.647 0.029 1 166 19 19 ALA H H 9.390 0.008 1 167 19 19 ALA HA H 5.474 0.005 1 168 19 19 ALA HB H 1.323 0.007 1 169 19 19 ALA C C 177.523 0.200 1 170 19 19 ALA CA C 49.749 0.037 1 171 19 19 ALA CB C 22.282 0.015 1 172 19 19 ALA N N 127.991 0.024 1 173 20 20 THR H H 8.652 0.008 1 174 20 20 THR HA H 4.981 0.008 1 175 20 20 THR HB H 4.355 0.002 1 176 20 20 THR HG2 H 1.276 0.007 1 177 20 20 THR C C 174.708 0.200 1 178 20 20 THR CA C 60.496 0.036 1 179 20 20 THR CB C 70.564 0.018 1 180 20 20 THR CG2 C 22.338 0.038 1 181 20 20 THR N N 112.277 0.028 1 182 21 21 VAL H H 8.216 0.01 1 183 21 21 VAL HA H 4.350 0.012 1 184 21 21 VAL HB H 2.006 0.011 1 185 21 21 VAL HG1 H 0.844 0.009 2 186 21 21 VAL HG2 H 0.901 0.01 2 187 21 21 VAL C C 175.608 0.200 1 188 21 21 VAL CA C 61.506 0.019 1 189 21 21 VAL CB C 34.063 0.002 1 190 21 21 VAL CG1 C 20.615 0.026 2 191 21 21 VAL CG2 C 21.618 0.015 2 192 21 21 VAL N N 120.348 0.017 1 193 22 22 ALA H H 8.506 0.008 1 194 22 22 ALA HA H 4.471 0.006 1 195 22 22 ALA HB H 1.394 0.006 1 196 22 22 ALA C C 177.576 0.200 1 197 22 22 ALA CA C 52.255 0.012 1 198 22 22 ALA CB C 20.159 0.019 1 199 22 22 ALA N N 128.195 0.018 1 stop_ save_