data_30502 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of ZZZ3 ZZ domain in complex with histone H3K4ac peptide ; _BMRB_accession_number 30502 _BMRB_flat_file_name bmr30502.str _Entry_type original _Submission_date 2018-07-27 _Accession_date 2018-07-27 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Y. . . 2 Kutateladze T. G. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 359 "13C chemical shifts" 194 "15N chemical shifts" 62 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-03-08 update author 'update entry citation' 2018-09-12 original author 'original release' stop_ _Original_release_date 2018-08-08 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; The ZZ-type zinc finger of ZZZ3 modulates the ATAC complex-mediated histone acetylation and gene activation. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 30217978 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Mi Wenyi . . 2 Zhang Yi . . 3 Lyu Jie . . 4 Wang Xiaolu . . 5 Tong Qiong . . 6 Peng Danni . . 7 Xue Yongming . . 8 Tencer Adam H. . 9 Wen Hong . . 10 Li Wei . . 11 Kutateladze Tatiana G. . 12 Shi Xiaobing . . stop_ _Journal_abbreviation 'Nat. Commun.' _Journal_name_full 'Nature communications' _Journal_volume 9 _Journal_issue 1 _Journal_ISSN 2041-1723 _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3759 _Page_last 3759 _Year 2018 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'ZZ-type zinc finger-containing protein 3, H3K4ac' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 'entity_ZN, 1' $entity_ZN 'entity_ZN, 2' $entity_ZN stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 7279.126 _Mol_thiol_state 'other bound and free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 64 _Mol_residue_sequence ; GPLGSVQHVGFKCDNCGIEP IQGVRWHCQDCPPEMSLDFC DSCSDCLHETDIHKEDHQLE PIYR ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 PRO 3 LEU 4 GLY 5 SER 6 VAL 7 GLN 8 HIS 9 VAL 10 GLY 11 PHE 12 LYS 13 CYS 14 ASP 15 ASN 16 CYS 17 GLY 18 ILE 19 GLU 20 PRO 21 ILE 22 GLN 23 GLY 24 VAL 25 ARG 26 TRP 27 HIS 28 CYS 29 GLN 30 ASP 31 CYS 32 PRO 33 PRO 34 GLU 35 MET 36 SER 37 LEU 38 ASP 39 PHE 40 CYS 41 ASP 42 SER 43 CYS 44 SER 45 ASP 46 CYS 47 LEU 48 HIS 49 GLU 50 THR 51 ASP 52 ILE 53 HIS 54 LYS 55 GLU 56 ASP 57 HIS 58 GLN 59 LEU 60 GLU 61 PRO 62 ILE 63 TYR 64 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ save_entity_2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_2 _Molecular_mass 975.104 _Mol_thiol_state 'not present' _Details . _Residue_count 8 _Mol_residue_sequence ; ARTXQTAR ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 THR 4 ALY 5 GLN 6 THR 7 ALA 8 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_ALY _Saveframe_category polymer_residue _Mol_type 'L-PEPTIDE LINKING' _Name_common N(6)-ACETYLLYSINE _BMRB_code ALY _PDB_code ALY _Standard_residue_derivative . _Molecular_mass 188.224 _Mol_paramagnetic . _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons OH OH O . 0 . ? CH CH C . 0 . ? CH3 CH3 C . 0 . ? NZ NZ N . 0 . ? CE CE C . 0 . ? CD CD C . 0 . ? CG CG C . 0 . ? CB CB C . 0 . ? CA CA C . 0 . ? N N N . 0 . ? C C C . 0 . ? O O O . 0 . ? OXT OXT O . 0 . ? HH31 HH31 H . 0 . ? HH32 HH32 H . 0 . ? HH33 HH33 H . 0 . ? HZ HZ H . 0 . ? HE3 HE3 H . 0 . ? HE2 HE2 H . 0 . ? HD3 HD3 H . 0 . ? HD2 HD2 H . 0 . ? HG3 HG3 H . 0 . ? HG2 HG2 H . 0 . ? HB3 HB3 H . 0 . ? HB2 HB2 H . 0 . ? HCA HCA H . 0 . ? H H H . 0 . ? H2 H2 H . 0 . ? HXT HXT H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB OH CH ? ? SING CH CH3 ? ? SING CH NZ ? ? SING CH3 HH31 ? ? SING CH3 HH32 ? ? SING CH3 HH33 ? ? SING NZ CE ? ? SING NZ HZ ? ? SING CE CD ? ? SING CE HE3 ? ? SING CE HE2 ? ? SING CD CG ? ? SING CD HD3 ? ? SING CD HD2 ? ? SING CG CB ? ? SING CG HG3 ? ? SING CG HG2 ? ? SING CB CA ? ? SING CB HB3 ? ? SING CB HB2 ? ? SING CA N ? ? SING CA C ? ? SING CA HCA ? ? SING N H ? ? SING N H2 ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ ############# # Ligands # ############# save_ZN _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common "entity_ZN (ZINC ION)" _BMRB_code ZN _PDB_code ZN _Molecular_mass 65.409 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons ZN ZN ZN . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $entity_1 Human 9606 Eukaryota Metazoa Homo sapiens ZZZ3 $entity_2 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 _Vector_name $entity_1 'recombinant technology' . . . . . $entity_2 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '2 mM [U-13C; U-15N] ZZ domain of ZZZ3, 4 nM H3K4ac, 7 % [U-99% 2H] D2O, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 2 mM '[U-13C; U-15N]' $entity_2 4 nM 'natural abundance' NaCl 100 mM 'natural abundance' D2O 7 % '[U-99% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_software_2 _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_software_3 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_5 _Saveframe_category software _Name AMBER _Version . loop_ _Vendor _Address _Electronic_address 'Case, Darden, Cheatham III, Simmerling, Wang, Duke, Luo, ... and Kollman' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_13C/15N_filtered_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY 13C/15N filtered' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_filtered_1H-13C_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D filtered 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.1 . M pH 7 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_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 0.000 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.000 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.000 internal indirect . . . 0.10132912 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_1 _Saveframe_category assigned_chemical_shifts _Details 'Ambiguity of geminal atoms or geminal methyl proton groups is 2.' loop_ _Experiment_label '2D 1H-1H TOCSY 13C/15N filtered' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D filtered 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 PRO HA H 4.458 0.001 . 2 2 2 PRO HB2 H 1.937 0.006 . 3 2 2 PRO HB3 H 2.290 0.002 . 4 2 2 PRO HG2 H 1.991 0.003 . 5 2 2 PRO HD2 H 3.547 0.008 . 6 2 2 PRO CA C 63.126 0.034 . 7 2 2 PRO CB C 32.335 0.013 . 8 2 2 PRO CG C 27.144 0.012 . 9 2 2 PRO CD C 49.664 0.058 . 10 3 3 LEU H H 8.551 0.009 . 11 3 3 LEU HA H 4.339 0.002 . 12 3 3 LEU HB2 H 1.661 0.000 . 13 3 3 LEU HB3 H 1.598 0.003 . 14 3 3 LEU HG H 0.924 0.001 . 15 3 3 LEU HD1 H 0.924 0.006 . 16 3 3 LEU HD2 H 0.884 0.004 . 17 3 3 LEU CA C 55.574 0.014 . 18 3 3 LEU CB C 42.283 0.023 . 19 3 3 LEU CG C 27.093 0.060 . 20 3 3 LEU CD1 C 24.890 0.024 . 21 3 3 LEU CD2 C 23.643 0.005 . 22 3 3 LEU N N 122.747 0.015 . 23 4 4 GLY H H 8.409 0.006 . 24 4 4 GLY HA3 H 3.977 0.005 . 25 4 4 GLY CA C 45.387 0.012 . 26 4 4 GLY N N 109.167 0.085 . 27 5 5 SER H H 8.110 0.001 . 28 5 5 SER HA H 4.500 0.002 . 29 5 5 SER HB2 H 3.824 0.001 . 30 5 5 SER CA C 58.071 0.008 . 31 5 5 SER CB C 64.091 0.004 . 32 5 5 SER N N 115.152 0.068 . 33 6 6 VAL H H 8.211 0.009 . 34 6 6 VAL HA H 3.944 0.007 . 35 6 6 VAL HB H 1.995 0.000 . 36 6 6 VAL HG1 H 0.917 0.003 . 37 6 6 VAL HG2 H 0.608 0.012 . 38 6 6 VAL CA C 62.916 0.031 . 39 6 6 VAL CB C 32.897 0.002 . 40 6 6 VAL CG1 C 21.281 0.048 . 41 6 6 VAL CG2 C 20.630 0.018 . 42 6 6 VAL N N 123.392 0.125 . 43 7 7 GLN H H 8.441 0.003 . 44 7 7 GLN HA H 4.667 0.015 . 45 7 7 GLN HB2 H 1.980 0.003 . 46 7 7 GLN HB3 H 1.814 0.006 . 47 7 7 GLN HG2 H 2.187 0.004 . 48 7 7 GLN HG3 H 2.351 0.004 . 49 7 7 GLN HE21 H 6.818 0.002 . 50 7 7 GLN HE22 H 7.408 0.001 . 51 7 7 GLN CA C 54.560 0.018 . 52 7 7 GLN CB C 30.511 0.025 . 53 7 7 GLN CG C 33.771 0.018 . 54 7 7 GLN N N 123.461 0.056 . 55 7 7 GLN NE2 N 111.623 0.049 . 56 8 8 HIS H H 9.117 0.037 . 57 8 8 HIS HA H 4.558 0.006 . 58 8 8 HIS HB2 H 2.697 0.024 . 59 8 8 HIS HB3 H 3.197 0.004 . 60 8 8 HIS HD2 H 6.755 0.001 . 61 8 8 HIS HE1 H 6.906 0.000 . 62 8 8 HIS CA C 54.393 0.006 . 63 8 8 HIS CB C 29.637 0.019 . 64 8 8 HIS CD2 C 119.740 0.000 . 65 8 8 HIS N N 125.125 0.307 . 66 9 9 VAL H H 7.694 0.016 . 67 9 9 VAL HA H 3.681 0.021 . 68 9 9 VAL HB H 1.963 0.003 . 69 9 9 VAL HG1 H 0.967 0.013 . 70 9 9 VAL HG2 H 0.890 0.014 . 71 9 9 VAL CA C 64.766 0.161 . 72 9 9 VAL CB C 31.690 0.097 . 73 9 9 VAL CG1 C 21.572 0.128 . 74 9 9 VAL CG2 C 21.201 0.059 . 75 9 9 VAL N N 122.186 0.005 . 76 10 10 GLY H H 9.516 0.002 . 77 10 10 GLY HA2 H 3.588 0.024 . 78 10 10 GLY HA3 H 3.919 0.016 . 79 10 10 GLY CA C 44.853 0.045 . 80 10 10 GLY N N 114.977 0.000 . 81 11 11 PHE H H 8.092 0.008 . 82 11 11 PHE HA H 5.384 0.018 . 83 11 11 PHE HB2 H 2.485 0.004 . 84 11 11 PHE HB3 H 2.944 0.012 . 85 11 11 PHE HD1 H 6.916 0.001 . 86 11 11 PHE HD2 H 6.916 0.001 . 87 11 11 PHE HE1 H 7.213 0.001 . 88 11 11 PHE HE2 H 7.213 0.001 . 89 11 11 PHE HZ H 7.101 0.000 . 90 11 11 PHE CA C 57.444 0.055 . 91 11 11 PHE CB C 42.736 0.056 . 92 11 11 PHE CD1 C 131.656 0.000 . 93 11 11 PHE CE1 C 131.663 0.000 . 94 11 11 PHE CZ C 129.431 0.000 . 95 11 11 PHE N N 117.036 0.053 . 96 12 12 LYS H H 8.741 0.016 . 97 12 12 LYS HA H 5.277 0.007 . 98 12 12 LYS HB2 H 1.441 0.001 . 99 12 12 LYS HB3 H 1.325 0.008 . 100 12 12 LYS HG2 H 0.991 0.009 . 101 12 12 LYS HG3 H 1.111 0.001 . 102 12 12 LYS HD2 H 1.506 0.004 . 103 12 12 LYS HE2 H 2.921 0.001 . 104 12 12 LYS CA C 52.411 0.058 . 105 12 12 LYS CB C 38.169 0.025 . 106 12 12 LYS CG C 23.954 0.027 . 107 12 12 LYS CD C 29.978 0.077 . 108 12 12 LYS CE C 41.905 0.040 . 109 12 12 LYS N N 121.609 0.090 . 110 13 13 CYS H H 8.572 0.011 . 111 13 13 CYS HA H 4.424 0.001 . 112 13 13 CYS HB2 H 3.409 0.001 . 113 13 13 CYS HB3 H 2.757 0.003 . 114 13 13 CYS CA C 59.080 0.083 . 115 13 13 CYS CB C 31.550 0.011 . 116 13 13 CYS N N 125.903 0.025 . 117 14 14 ASP H H 9.559 0.008 . 118 14 14 ASP HA H 4.349 0.013 . 119 14 14 ASP HB2 H 1.895 0.016 . 120 14 14 ASP HB3 H 2.376 0.010 . 121 14 14 ASP CA C 57.965 0.037 . 122 14 14 ASP CB C 42.871 0.064 . 123 14 14 ASP N N 130.920 0.057 . 124 15 15 ASN H H 9.356 0.023 . 125 15 15 ASN HA H 4.965 0.006 . 126 15 15 ASN HB2 H 3.716 0.001 . 127 15 15 ASN HB3 H 2.523 0.022 . 128 15 15 ASN HD21 H 7.147 0.007 . 129 15 15 ASN HD22 H 8.966 0.001 . 130 15 15 ASN CA C 56.076 0.015 . 131 15 15 ASN CB C 40.641 0.050 . 132 15 15 ASN N N 118.275 0.141 . 133 15 15 ASN ND2 N 118.538 0.085 . 134 16 16 CYS H H 8.668 0.004 . 135 16 16 CYS HA H 4.843 0.000 . 136 16 16 CYS HB2 H 3.250 0.002 . 137 16 16 CYS HB3 H 2.701 0.003 . 138 16 16 CYS CA C 59.797 0.001 . 139 16 16 CYS CB C 32.439 0.041 . 140 16 16 CYS N N 118.897 0.090 . 141 17 17 GLY H H 7.642 0.010 . 142 17 17 GLY HA2 H 3.853 0.001 . 143 17 17 GLY HA3 H 4.208 0.001 . 144 17 17 GLY CA C 46.159 0.023 . 145 17 17 GLY N N 111.762 0.034 . 146 18 18 ILE H H 8.564 0.006 . 147 18 18 ILE HA H 4.117 0.001 . 148 18 18 ILE HB H 2.073 0.001 . 149 18 18 ILE HG12 H 1.502 0.001 . 150 18 18 ILE HG13 H 1.315 0.002 . 151 18 18 ILE HG2 H 0.963 0.001 . 152 18 18 ILE HD1 H 1.007 0.001 . 153 18 18 ILE CA C 62.784 0.023 . 154 18 18 ILE CB C 38.403 0.009 . 155 18 18 ILE CG1 C 29.600 0.031 . 156 18 18 ILE CG2 C 18.520 0.008 . 157 18 18 ILE CD1 C 14.397 0.026 . 158 18 18 ILE N N 125.083 0.061 . 159 19 19 GLU H H 7.656 0.002 . 160 19 19 GLU HA H 4.820 0.000 . 161 19 19 GLU HB2 H 1.783 0.005 . 162 19 19 GLU HB3 H 1.882 0.003 . 163 19 19 GLU CA C 53.119 0.001 . 164 19 19 GLU CB C 33.202 0.023 . 165 19 19 GLU N N 122.953 0.014 . 166 20 20 PRO HA H 5.183 0.004 . 167 20 20 PRO HB2 H 2.013 0.006 . 168 20 20 PRO HB3 H 2.193 0.004 . 169 20 20 PRO HG2 H 2.438 0.001 . 170 20 20 PRO HG3 H 1.821 0.011 . 171 20 20 PRO HD2 H 3.711 0.001 . 172 20 20 PRO HD3 H 3.523 0.007 . 173 20 20 PRO CA C 62.503 0.003 . 174 20 20 PRO CB C 34.638 0.023 . 175 20 20 PRO CG C 34.205 0.043 . 176 20 20 PRO CD C 49.934 0.029 . 177 21 21 ILE H H 7.010 0.079 . 178 21 21 ILE HA H 3.747 0.003 . 179 21 21 ILE HB H 1.234 0.012 . 180 21 21 ILE HG12 H 0.695 0.001 . 181 21 21 ILE HG13 H 1.781 0.002 . 182 21 21 ILE HG2 H 0.673 0.003 . 183 21 21 ILE HD1 H 0.369 0.003 . 184 21 21 ILE CA C 63.985 0.019 . 185 21 21 ILE CB C 40.264 0.034 . 186 21 21 ILE CG1 C 29.744 0.101 . 187 21 21 ILE CG2 C 17.648 0.004 . 188 21 21 ILE CD1 C 13.993 0.030 . 189 21 21 ILE N N 120.240 0.119 . 190 22 22 GLN H H 8.712 0.005 . 191 22 22 GLN HA H 5.167 0.025 . 192 22 22 GLN HB2 H 1.992 0.024 . 193 22 22 GLN HB3 H 2.112 0.000 . 194 22 22 GLN HG2 H 2.367 0.001 . 195 22 22 GLN HG3 H 2.227 0.003 . 196 22 22 GLN HE21 H 7.633 0.003 . 197 22 22 GLN HE22 H 6.888 0.002 . 198 22 22 GLN CA C 54.508 0.007 . 199 22 22 GLN CB C 30.852 0.027 . 200 22 22 GLN CG C 34.034 0.013 . 201 22 22 GLN N N 129.046 0.083 . 202 22 22 GLN NE2 N 112.064 0.059 . 203 23 23 GLY H H 9.213 0.032 . 204 23 23 GLY HA2 H 3.764 0.001 . 205 23 23 GLY HA3 H 4.464 0.012 . 206 23 23 GLY CA C 44.932 0.017 . 207 23 23 GLY N N 114.744 0.074 . 208 24 24 VAL H H 8.439 0.006 . 209 24 24 VAL HA H 3.644 0.010 . 210 24 24 VAL HB H 1.892 0.001 . 211 24 24 VAL HG1 H 0.574 0.009 . 212 24 24 VAL HG2 H 0.036 0.014 . 213 24 24 VAL CA C 63.092 0.007 . 214 24 24 VAL CB C 32.546 0.014 . 215 24 24 VAL CG1 C 22.449 0.025 . 216 24 24 VAL CG2 C 20.492 0.019 . 217 24 24 VAL N N 126.309 0.056 . 218 25 25 ARG H H 7.668 0.008 . 219 25 25 ARG HA H 4.370 0.011 . 220 25 25 ARG HB2 H -0.268 0.075 . 221 25 25 ARG HB3 H 1.068 0.025 . 222 25 25 ARG CA C 53.477 0.022 . 223 25 25 ARG CB C 30.788 0.189 . 224 25 25 ARG N N 126.366 0.019 . 225 26 26 TRP H H 9.366 0.001 . 226 26 26 TRP HA H 4.746 0.000 . 227 26 26 TRP HB2 H 3.166 0.004 . 228 26 26 TRP HB3 H 3.002 0.012 . 229 26 26 TRP HD1 H 6.790 0.000 . 230 26 26 TRP HE1 H 11.004 0.002 . 231 26 26 TRP HZ2 H 7.525 0.000 . 232 26 26 TRP HZ3 H 7.045 0.000 . 233 26 26 TRP HH2 H 7.184 0.001 . 234 26 26 TRP CA C 56.091 0.000 . 235 26 26 TRP CB C 29.588 0.960 . 236 26 26 TRP CD1 C 126.895 0.000 . 237 26 26 TRP CZ2 C 115.120 0.000 . 238 26 26 TRP CZ3 C 121.618 0.000 . 239 26 26 TRP CH2 C 124.014 0.000 . 240 26 26 TRP N N 128.867 0.002 . 241 26 26 TRP NE1 N 131.786 0.061 . 242 27 27 HIS H H 9.227 0.001 . 243 27 27 HIS HA H 5.545 0.002 . 244 27 27 HIS HB2 H 3.018 0.005 . 245 27 27 HIS HB3 H 2.642 0.001 . 246 27 27 HIS HD2 H 7.274 0.001 . 247 27 27 HIS CA C 53.702 0.017 . 248 27 27 HIS CB C 32.426 0.036 . 249 27 27 HIS CD2 C 121.145 0.000 . 250 27 27 HIS N N 124.419 0.035 . 251 28 28 CYS H H 8.438 0.004 . 252 28 28 CYS HA H 4.590 0.006 . 253 28 28 CYS HB2 H 3.121 0.002 . 254 28 28 CYS HB3 H 2.446 0.004 . 255 28 28 CYS CA C 61.445 0.073 . 256 28 28 CYS CB C 29.585 0.009 . 257 28 28 CYS N N 128.645 0.061 . 258 29 29 GLN H H 9.116 0.008 . 259 29 29 GLN HA H 4.465 0.000 . 260 29 29 GLN HB2 H 2.174 0.001 . 261 29 29 GLN HB3 H 2.054 0.002 . 262 29 29 GLN HG2 H 2.455 0.004 . 263 29 29 GLN HG3 H 2.414 0.004 . 264 29 29 GLN HE21 H 6.835 0.003 . 265 29 29 GLN HE22 H 7.438 0.001 . 266 29 29 GLN CA C 56.901 0.075 . 267 29 29 GLN CB C 30.994 0.010 . 268 29 29 GLN CG C 34.311 0.006 . 269 29 29 GLN N N 127.294 0.018 . 270 29 29 GLN NE2 N 111.625 0.029 . 271 30 30 ASP H H 8.886 0.004 . 272 30 30 ASP HA H 4.701 0.000 . 273 30 30 ASP HB2 H 1.847 0.004 . 274 30 30 ASP HB3 H 1.243 0.001 . 275 30 30 ASP CA C 55.760 0.000 . 276 30 30 ASP CB C 43.669 0.061 . 277 30 30 ASP N N 122.377 0.045 . 278 31 31 CYS H H 7.722 0.008 . 279 31 31 CYS HA H 4.399 0.002 . 280 31 31 CYS HB2 H 2.852 0.000 . 281 31 31 CYS HB3 H 2.726 0.001 . 282 31 31 CYS CA C 64.784 0.080 . 283 31 31 CYS CB C 29.201 0.049 . 284 31 31 CYS N N 126.316 0.033 . 285 32 32 PRO HG2 H 2.167 0.001 . 286 32 32 PRO HG3 H 2.110 0.002 . 287 32 32 PRO HD2 H 3.919 0.001 . 288 32 32 PRO HD3 H 3.662 0.004 . 289 32 32 PRO CG C 27.960 0.004 . 290 32 32 PRO CD C 50.869 0.041 . 291 33 33 PRO HA H 4.340 0.000 . 292 33 33 PRO HB2 H 2.395 0.001 . 293 33 33 PRO HB3 H 2.017 0.000 . 294 33 33 PRO HG2 H 2.093 0.001 . 295 33 33 PRO HD2 H 3.800 0.002 . 296 33 33 PRO CA C 65.081 0.017 . 297 33 33 PRO CB C 31.949 0.017 . 298 33 33 PRO CG C 27.486 0.005 . 299 33 33 PRO CD C 50.684 0.006 . 300 34 34 GLU H H 9.093 0.002 . 301 34 34 GLU HA H 4.228 0.000 . 302 34 34 GLU HB2 H 2.092 0.001 . 303 34 34 GLU HB3 H 2.039 0.001 . 304 34 34 GLU HG2 H 2.269 0.003 . 305 34 34 GLU HG3 H 2.306 0.003 . 306 34 34 GLU CA C 58.252 0.009 . 307 34 34 GLU CB C 28.529 0.007 . 308 34 34 GLU CG C 36.254 0.085 . 309 34 34 GLU N N 116.704 0.058 . 310 35 35 MET H H 8.143 0.001 . 311 35 35 MET HA H 4.701 0.000 . 312 35 35 MET HB2 H 2.107 0.005 . 313 35 35 MET HB3 H 1.899 0.002 . 314 35 35 MET HG2 H 2.427 0.001 . 315 35 35 MET HG3 H 2.528 0.001 . 316 35 35 MET HE H 2.137 0.000 . 317 35 35 MET CA C 53.917 0.002 . 318 35 35 MET CB C 34.462 0.058 . 319 35 35 MET CG C 32.171 0.039 . 320 35 35 MET CE C 17.374 0.021 . 321 35 35 MET N N 120.156 0.005 . 322 36 36 SER H H 7.936 0.009 . 323 36 36 SER HA H 4.328 0.003 . 324 36 36 SER HB2 H 4.022 0.007 . 325 36 36 SER HB3 H 3.625 0.004 . 326 36 36 SER CA C 58.467 0.048 . 327 36 36 SER CB C 64.031 0.096 . 328 36 36 SER N N 115.145 0.044 . 329 37 37 LEU H H 8.604 0.015 . 330 37 37 LEU HA H 4.666 0.000 . 331 37 37 LEU HB2 H 1.212 0.003 . 332 37 37 LEU HB3 H 1.326 0.003 . 333 37 37 LEU HG H 1.356 0.003 . 334 37 37 LEU HD1 H 0.544 0.011 . 335 37 37 LEU HD2 H 0.349 0.008 . 336 37 37 LEU CA C 52.020 0.003 . 337 37 37 LEU CB C 42.158 0.049 . 338 37 37 LEU CG C 27.313 0.043 . 339 37 37 LEU CD1 C 23.172 0.049 . 340 37 37 LEU CD2 C 23.523 0.062 . 341 38 38 ASP H H 8.846 0.017 . 342 38 38 ASP HA H 5.722 0.005 . 343 38 38 ASP HB2 H 2.121 0.003 . 344 38 38 ASP HB3 H 1.871 0.003 . 345 38 38 ASP CA C 52.021 0.028 . 346 38 38 ASP CB C 46.855 0.007 . 347 38 38 ASP N N 120.511 0.079 . 348 39 39 PHE H H 9.517 0.003 . 349 39 39 PHE HA H 6.370 0.001 . 350 39 39 PHE HB2 H 3.190 0.001 . 351 39 39 PHE HB3 H 2.542 0.001 . 352 39 39 PHE HD1 H 7.139 0.001 . 353 39 39 PHE HD2 H 7.139 0.001 . 354 39 39 PHE HE1 H 6.680 0.001 . 355 39 39 PHE HE2 H 6.680 0.001 . 356 39 39 PHE HZ H 6.805 0.000 . 357 39 39 PHE CA C 54.788 0.029 . 358 39 39 PHE CB C 43.282 0.123 . 359 39 39 PHE CD1 C 132.194 0.000 . 360 39 39 PHE CE1 C 130.151 0.000 . 361 39 39 PHE CZ C 128.743 0.000 . 362 39 39 PHE N N 117.934 0.083 . 363 40 40 CYS H H 9.331 0.001 . 364 40 40 CYS HA H 5.029 0.005 . 365 40 40 CYS HB2 H 3.684 0.003 . 366 40 40 CYS HB3 H 2.822 0.001 . 367 40 40 CYS CA C 57.669 0.032 . 368 40 40 CYS CB C 31.995 0.049 . 369 40 40 CYS N N 121.415 0.082 . 370 41 41 ASP H H 9.582 0.014 . 371 41 41 ASP HA H 4.588 0.000 . 372 41 41 ASP HB2 H 3.147 0.005 . 373 41 41 ASP HB3 H 2.859 0.000 . 374 41 41 ASP CA C 58.511 0.002 . 375 41 41 ASP CB C 42.727 0.025 . 376 41 41 ASP N N 119.150 0.057 . 377 42 42 SER H H 8.606 0.001 . 378 42 42 SER HA H 4.349 0.005 . 379 42 42 SER HB2 H 4.146 0.001 . 380 42 42 SER HB3 H 4.031 0.000 . 381 42 42 SER CA C 61.399 0.020 . 382 42 42 SER CB C 63.198 0.048 . 383 42 42 SER N N 115.155 0.027 . 384 43 43 CYS H H 8.066 0.003 . 385 43 43 CYS HA H 4.301 0.004 . 386 43 43 CYS HB2 H 3.038 0.001 . 387 43 43 CYS HB3 H 3.098 0.005 . 388 43 43 CYS CA C 60.982 0.039 . 389 43 43 CYS CB C 31.420 0.041 . 390 43 43 CYS N N 121.455 0.055 . 391 44 44 SER H H 7.475 0.005 . 392 44 44 SER HA H 4.591 0.000 . 393 44 44 SER HB2 H 3.228 0.002 . 394 44 44 SER HB3 H 2.414 0.006 . 395 44 44 SER CA C 58.364 0.002 . 396 44 44 SER CB C 62.074 0.056 . 397 44 44 SER N N 116.271 0.039 . 398 45 45 ASP H H 7.673 0.001 . 399 45 45 ASP HA H 4.567 0.018 . 400 45 45 ASP HB2 H 2.547 0.000 . 401 45 45 ASP HB3 H 2.480 0.021 . 402 45 45 ASP CA C 52.912 0.144 . 403 45 45 ASP CB C 40.610 0.115 . 404 45 45 ASP N N 119.436 0.014 . 405 46 46 CYS H H 7.261 0.003 . 406 46 46 CYS HA H 4.270 0.005 . 407 46 46 CYS HB2 H 2.752 0.001 . 408 46 46 CYS HB3 H 2.630 0.005 . 409 46 46 CYS CA C 58.261 0.029 . 410 46 46 CYS CB C 28.604 0.036 . 411 46 46 CYS N N 117.395 0.035 . 412 47 47 LEU H H 8.333 0.002 . 413 47 47 LEU HA H 4.253 0.004 . 414 47 47 LEU HB2 H 1.623 0.001 . 415 47 47 LEU HB3 H 1.498 0.004 . 416 47 47 LEU HG H 1.487 0.001 . 417 47 47 LEU HD1 H 0.794 0.002 . 418 47 47 LEU CA C 54.856 0.021 . 419 47 47 LEU CB C 41.255 0.034 . 420 47 47 LEU CG C 27.045 0.038 . 421 47 47 LEU CD1 C 24.508 0.032 . 422 47 47 LEU N N 123.153 0.067 . 423 48 48 HIS H H 8.605 0.065 . 424 48 48 HIS HA H 4.613 0.011 . 425 48 48 HIS HB2 H 3.211 0.031 . 426 48 48 HIS HB3 H 2.998 0.006 . 427 48 48 HIS HD2 H 6.705 0.006 . 428 48 48 HIS CA C 55.725 0.234 . 429 48 48 HIS CB C 29.978 0.478 . 430 48 48 HIS N N 125.630 0.289 . 431 49 49 GLU H H 8.317 0.042 . 432 49 49 GLU HA H 4.609 0.032 . 433 49 49 GLU HB2 H 2.050 0.010 . 434 49 49 GLU HB3 H 1.902 0.012 . 435 49 49 GLU HG2 H 2.354 0.007 . 436 49 49 GLU HG3 H 1.995 0.001 . 437 49 49 GLU CA C 56.098 0.180 . 438 49 49 GLU CB C 31.986 0.302 . 439 49 49 GLU CG C 37.333 0.028 . 440 49 49 GLU N N 122.918 0.316 . 441 50 50 THR H H 9.103 0.009 . 442 50 50 THR HA H 4.818 0.007 . 443 50 50 THR HG2 H 1.207 0.001 . 444 50 50 THR CA C 58.800 0.053 . 445 50 50 THR CB C 72.081 0.000 . 446 50 50 THR CG2 C 21.967 0.016 . 447 50 50 THR N N 114.788 0.056 . 448 51 51 ASP H H 8.781 0.004 . 449 51 51 ASP HA H 4.306 0.000 . 450 51 51 ASP HB2 H 2.638 0.000 . 451 51 51 ASP HB3 H 2.723 0.000 . 452 51 51 ASP CA C 56.925 0.004 . 453 51 51 ASP CB C 39.751 0.001 . 454 51 51 ASP N N 117.369 0.048 . 455 52 52 ILE H H 7.690 0.003 . 456 52 52 ILE HA H 4.186 0.001 . 457 52 52 ILE HB H 1.730 0.002 . 458 52 52 ILE HG12 H 1.535 0.003 . 459 52 52 ILE HG13 H 1.219 0.000 . 460 52 52 ILE HG2 H 1.195 0.000 . 461 52 52 ILE HD1 H 0.879 0.001 . 462 52 52 ILE CA C 61.122 0.008 . 463 52 52 ILE CB C 40.485 0.008 . 464 52 52 ILE CG1 C 27.654 0.036 . 465 52 52 ILE CG2 C 18.602 0.011 . 466 52 52 ILE CD1 C 12.427 0.011 . 467 52 52 ILE N N 115.728 0.049 . 468 53 53 HIS H H 7.980 0.002 . 469 53 53 HIS HA H 4.125 0.007 . 470 53 53 HIS HB2 H 2.807 0.001 . 471 53 53 HIS HB3 H 3.126 0.007 . 472 53 53 HIS HD2 H 7.695 0.001 . 473 53 53 HIS HE1 H 8.320 0.001 . 474 53 53 HIS CA C 56.733 0.021 . 475 53 53 HIS CB C 30.905 0.022 . 476 53 53 HIS CD2 C 121.131 0.000 . 477 53 53 HIS CE1 C 140.917 0.000 . 478 53 53 HIS N N 119.989 0.022 . 479 54 54 LYS HA H 4.552 0.011 . 480 54 54 LYS HB2 H 1.811 0.000 . 481 54 54 LYS HB3 H 1.318 0.005 . 482 54 54 LYS HG2 H 1.000 0.002 . 483 54 54 LYS HG3 H 1.350 0.000 . 484 54 54 LYS HD2 H 1.590 0.043 . 485 54 54 LYS HD3 H 1.444 0.001 . 486 54 54 LYS HE2 H 2.692 0.000 . 487 54 54 LYS HE3 H 2.876 0.002 . 488 54 54 LYS CA C 52.023 0.055 . 489 54 54 LYS CB C 35.258 0.047 . 490 54 54 LYS CG C 23.601 0.009 . 491 54 54 LYS CD C 27.630 0.247 . 492 54 54 LYS CE C 42.559 0.027 . 493 55 55 GLU H H 9.312 0.015 . 494 55 55 GLU HA H 3.905 0.004 . 495 55 55 GLU HB2 H 1.875 0.005 . 496 55 55 GLU HB3 H 1.999 0.003 . 497 55 55 GLU CA C 58.537 0.032 . 498 55 55 GLU CB C 29.324 0.055 . 499 55 55 GLU N N 119.556 0.043 . 500 56 56 ASP H H 7.911 0.001 . 501 56 56 ASP HA H 4.485 0.001 . 502 56 56 ASP HB2 H 2.548 0.003 . 503 56 56 ASP HB3 H 2.847 0.002 . 504 56 56 ASP CA C 53.314 0.028 . 505 56 56 ASP CB C 39.688 0.036 . 506 56 56 ASP N N 114.104 0.023 . 507 57 57 HIS H H 7.704 0.005 . 508 57 57 HIS HA H 4.691 0.000 . 509 57 57 HIS HB2 H 3.988 0.004 . 510 57 57 HIS HB3 H 3.109 0.005 . 511 57 57 HIS HD2 H 7.107 0.000 . 512 57 57 HIS HE1 H 8.171 0.000 . 513 57 57 HIS CA C 55.986 0.001 . 514 57 57 HIS CB C 31.837 0.011 . 515 57 57 HIS CD2 C 117.634 0.000 . 516 57 57 HIS CE1 C 140.143 0.000 . 517 57 57 HIS N N 120.790 0.001 . 518 58 58 GLN H H 9.292 0.007 . 519 58 58 GLN HA H 4.474 0.005 . 520 58 58 GLN HB2 H 2.051 0.005 . 521 58 58 GLN HG2 H 2.404 0.004 . 522 58 58 GLN HG3 H 2.331 0.001 . 523 58 58 GLN HE21 H 7.777 0.001 . 524 58 58 GLN HE22 H 6.853 0.000 . 525 58 58 GLN CA C 55.344 0.045 . 526 58 58 GLN CB C 30.658 0.087 . 527 58 58 GLN CG C 34.278 0.042 . 528 58 58 GLN N N 124.209 0.023 . 529 58 58 GLN NE2 N 113.370 0.007 . 530 59 59 LEU H H 8.699 0.003 . 531 59 59 LEU HA H 5.138 0.000 . 532 59 59 LEU HB2 H 1.474 0.005 . 533 59 59 LEU HB3 H 2.139 0.002 . 534 59 59 LEU HG H 1.962 0.003 . 535 59 59 LEU HD2 H 0.928 0.004 . 536 59 59 LEU CA C 53.246 0.003 . 537 59 59 LEU CB C 44.849 0.075 . 538 59 59 LEU CG C 27.352 0.015 . 539 59 59 LEU CD2 C 22.300 0.060 . 540 59 59 LEU N N 122.965 0.084 . 541 60 60 GLU H H 9.365 0.012 . 542 60 60 GLU HA H 5.181 0.011 . 543 60 60 GLU HB2 H 2.070 0.006 . 544 60 60 GLU HB3 H 1.997 0.003 . 545 60 60 GLU HG2 H 2.330 0.013 . 546 60 60 GLU HG3 H 2.262 0.014 . 547 60 60 GLU CA C 51.899 0.004 . 548 60 60 GLU CB C 32.370 0.186 . 549 60 60 GLU CG C 34.752 0.243 . 550 60 60 GLU N N 123.282 0.094 . 551 61 61 PRO HA H 3.528 0.007 . 552 61 61 PRO HB2 H 0.533 0.004 . 553 61 61 PRO HB3 H -0.457 0.001 . 554 61 61 PRO HG2 H 2.031 0.007 . 555 61 61 PRO HG3 H 1.719 0.010 . 556 61 61 PRO HD2 H 3.731 0.001 . 557 61 61 PRO HD3 H 3.686 0.004 . 558 61 61 PRO CA C 61.659 0.004 . 559 61 61 PRO CB C 29.836 0.020 . 560 61 61 PRO CG C 26.462 0.054 . 561 61 61 PRO CD C 50.265 0.048 . 562 62 62 ILE H H 8.736 0.001 . 563 62 62 ILE HA H 3.963 0.001 . 564 62 62 ILE HB H 1.539 0.004 . 565 62 62 ILE HG12 H 1.159 0.001 . 566 62 62 ILE HG13 H 1.022 0.002 . 567 62 62 ILE HG2 H 0.862 0.006 . 568 62 62 ILE HD1 H 0.461 0.001 . 569 62 62 ILE CA C 60.472 0.020 . 570 62 62 ILE CB C 38.113 0.011 . 571 62 62 ILE CG1 C 26.724 0.056 . 572 62 62 ILE CG2 C 17.672 0.086 . 573 62 62 ILE CD1 C 12.109 0.001 . 574 62 62 ILE N N 124.642 0.016 . 575 63 63 TYR H H 8.540 0.000 . 576 63 63 TYR HA H 4.383 0.003 . 577 63 63 TYR HB2 H 3.101 0.004 . 578 63 63 TYR HB3 H 2.696 0.000 . 579 63 63 TYR HD1 H 7.033 0.001 . 580 63 63 TYR HD2 H 7.033 0.001 . 581 63 63 TYR HE1 H 6.656 0.001 . 582 63 63 TYR HE2 H 6.656 0.001 . 583 63 63 TYR CA C 59.153 0.008 . 584 63 63 TYR CB C 39.600 0.041 . 585 63 63 TYR CD1 C 133.045 0.000 . 586 63 63 TYR CE1 C 118.023 0.000 . 587 63 63 TYR N N 125.599 0.119 . 588 64 64 ARG H H 7.439 0.006 . 589 64 64 ARG HA H 4.082 0.001 . 590 64 64 ARG HB2 H 1.632 0.002 . 591 64 64 ARG HB3 H 1.795 0.001 . 592 64 64 ARG HG2 H 1.451 0.003 . 593 64 64 ARG HG3 H 1.394 0.004 . 594 64 64 ARG HD2 H 3.104 0.001 . 595 64 64 ARG CA C 56.880 0.025 . 596 64 64 ARG CB C 32.000 0.032 . 597 64 64 ARG CG C 26.663 0.031 . 598 64 64 ARG CD C 43.447 0.005 . 599 64 64 ARG N N 122.016 0.171 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details 'Ambiguity of geminal atoms or geminal methyl proton groups is 2.' loop_ _Experiment_label '2D 1H-1H TOCSY 13C/15N filtered' '3D 1H-13C NOESY' '3D 1H-15N NOESY' '3D filtered 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_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 65 1 ALA HA H 4.193 0.002 . 2 65 1 ALA HB H 1.522 0.007 . 3 66 2 ARG HA H 4.488 0.007 . 4 66 2 ARG HB2 H 1.810 0.015 . 5 66 2 ARG HG2 H 1.557 0.002 . 6 66 2 ARG HD2 H 3.139 0.007 . 7 67 3 THR HA H 4.327 0.005 . 8 67 3 THR HB H 4.177 0.006 . 9 67 3 THR HG2 H 1.144 0.005 . 10 68 4 ALY HCA H 4.343 0.000 . 11 68 4 ALY HD2 H 1.673 0.001 . 12 68 4 ALY HE2 H 2.956 0.005 . 13 68 4 ALY HG2 H 1.410 0.008 . 14 70 6 THR HA H 4.297 0.000 . 15 70 6 THR HB H 4.184 0.000 . 16 70 6 THR HG2 H 1.184 0.000 . stop_ save_