data_30501 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of ZZZ3 ZZ domain in complex with histone H3 tail ; _BMRB_accession_number 30501 _BMRB_flat_file_name bmr30501.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" 361 "13C chemical shifts" 177 "15N chemical shifts" 63 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 2018-08-29 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, Histone H3' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 entity_2 $entity_2 'entity_3, 1' $entity_ZN 'entity_3, 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 1308.488 _Mol_thiol_state 'not present' _Details . _Residue_count 12 _Mol_residue_sequence ; ARTKQTARKSTG ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 ARG 3 THR 4 LYS 5 GLN 6 THR 7 ALA 8 ARG 9 LYS 10 SER 11 THR 12 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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, 10 mM Histone H3, 100 mM sodium chloride, 20 mM TRIS, 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 10 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' TRIS 20 mM 'natural abundance' D2O 7 % '[U-99% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; 4 mM [U-13C; U-15N] ZZ domain of ZZZ3, 100 mM sodium chloride, 20 mM TRIS, 7 % [U-99% 2H] D2O, 90% H2O/10% D2O ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 4 mM '[U-13C; U-15N]' 'sodium chloride' 100 mM 'natural abundance' TRIS 20 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 'D.A. Case, etc.' . . stop_ loop_ _Task refinement stop_ _Details ; D.A. Case, I.Y. Ben-Shalom, S.R. Brozell, D.S. Cerutti, T.E. Cheatham, III, V.W.D. Cruzeiro, T.A. Darden, R.E. Duke, D. Ghoreishi, M.K. Gilson, H. Gohlke, A.W. Goetz, D. Greene, R Harris, N. Homeyer, S. Izadi, A. Kovalenko, T. Kurtzman, T.S. Lee, S. LeGrand, P. Li, C. Lin, J. Liu, T. Luchko, R. Luo, D.J. Mermelstein, K.M. Merz, Y. Miao, G. Monard, C. Nguyen, H. Nguyen, I. Omelyan, A. Onufriev, F. Pan, R. Qi, D.R. Roe, A. Roitberg, C. Sagui, S. Schott-Verdugo, J. Shen, C.L. Simmerling, J. Smith, R. Salomon-Ferrer, J. Swails, R.C. Walker, J. Wang, H. Wei, R.M. Wolf, X. Wu, L. Xiao, D.M. York and P.A. Kollman ; 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_3D_CBCA(CO)NH_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_filtered_1H-13C_NOESY_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D filtered 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_filtered_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D filtered 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_3D_HNCA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNCACB_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 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 H 1 'methyl protons' ppm 0 internal direct . . . 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D 1H-13C NOESY aliphatic' '3D filtered 1H-13C NOESY aliphatic' '3D filtered 1H-15N NOESY' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '2D 1H-1H TOCSY' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 812 2 PRO HA H 4.466 0.002 . 2 812 2 PRO HB2 H 1.942 0.003 . 3 812 2 PRO HB3 H 2.302 0.001 . 4 812 2 PRO HG2 H 2.000 0.001 . 5 812 2 PRO HD2 H 3.552 0.002 . 6 812 2 PRO CA C 63.146 0.000 . 7 812 2 PRO CB C 32.334 0.005 . 8 812 2 PRO CG C 27.107 0.000 . 9 812 2 PRO CD C 49.705 0.000 . 10 813 3 LEU H H 8.554 0.001 . 11 813 3 LEU HA H 4.350 0.005 . 12 813 3 LEU HB2 H 1.669 0.003 . 13 813 3 LEU HB3 H 1.608 0.002 . 14 813 3 LEU HG H 0.925 0.004 . 15 813 3 LEU HD1 H 0.928 0.003 . 16 813 3 LEU HD2 H 0.887 0.001 . 17 813 3 LEU CA C 55.571 0.029 . 18 813 3 LEU CB C 42.306 0.003 . 19 813 3 LEU CG C 27.008 0.000 . 20 813 3 LEU CD1 C 24.873 0.000 . 21 813 3 LEU CD2 C 23.647 0.000 . 22 813 3 LEU N N 122.813 0.022 . 23 814 4 GLY H H 8.406 0.001 . 24 814 4 GLY HA3 H 3.981 0.000 . 25 814 4 GLY CA C 45.395 0.000 . 26 814 4 GLY N N 109.162 0.004 . 27 815 5 SER H H 8.108 0.002 . 28 815 5 SER HA H 4.511 0.001 . 29 815 5 SER HB2 H 3.825 0.003 . 30 815 5 SER CA C 58.037 0.027 . 31 815 5 SER CB C 64.171 0.015 . 32 815 5 SER N N 115.163 0.008 . 33 816 6 VAL H H 8.223 0.002 . 34 816 6 VAL HA H 3.937 0.002 . 35 816 6 VAL HB H 1.996 0.002 . 36 816 6 VAL HG1 H 0.933 0.003 . 37 816 6 VAL HG2 H 0.592 0.003 . 38 816 6 VAL CA C 62.984 0.000 . 39 816 6 VAL CB C 32.898 0.000 . 40 816 6 VAL CG1 C 21.346 0.037 . 41 816 6 VAL CG2 C 20.564 0.028 . 42 816 6 VAL N N 123.582 0.008 . 43 817 7 GLN H H 8.452 0.003 . 44 817 7 GLN HA H 4.671 0.005 . 45 817 7 GLN HB2 H 1.996 0.003 . 46 817 7 GLN HB3 H 1.806 0.005 . 47 817 7 GLN HG2 H 2.189 0.003 . 48 817 7 GLN HG3 H 2.366 0.003 . 49 817 7 GLN HE21 H 6.823 0.004 . 50 817 7 GLN HE22 H 7.408 0.001 . 51 817 7 GLN CA C 54.560 0.018 . 52 817 7 GLN CB C 30.596 0.026 . 53 817 7 GLN CG C 33.904 0.013 . 54 817 7 GLN N N 123.502 0.017 . 55 817 7 GLN NE2 N 111.619 0.026 . 56 818 8 HIS H H 9.170 0.002 . 57 818 8 HIS HA H 4.550 0.003 . 58 818 8 HIS HB2 H 2.650 0.007 . 59 818 8 HIS HB3 H 3.199 0.006 . 60 818 8 HIS HD2 H 6.740 0.011 . 61 818 8 HIS HE1 H 6.906 0.000 . 62 818 8 HIS CA C 54.430 0.026 . 63 818 8 HIS CB C 29.622 0.009 . 64 818 8 HIS N N 125.551 0.008 . 65 819 9 VAL H H 7.656 0.002 . 66 819 9 VAL HA H 3.639 0.002 . 67 819 9 VAL HB H 1.978 0.004 . 68 819 9 VAL HG1 H 0.985 0.002 . 69 819 9 VAL HG2 H 0.905 0.000 . 70 819 9 VAL CA C 65.173 0.013 . 71 819 9 VAL CB C 31.516 0.052 . 72 819 9 VAL CG1 C 21.711 0.018 . 73 819 9 VAL CG2 C 21.265 0.021 . 74 819 9 VAL N N 122.266 0.008 . 75 820 10 GLY H H 9.517 0.002 . 76 820 10 GLY HA2 H 3.571 0.003 . 77 820 10 GLY HA3 H 3.933 0.003 . 78 820 10 GLY CA C 44.840 0.044 . 79 820 10 GLY N N 115.002 0.020 . 80 821 11 PHE H H 8.076 0.000 . 81 821 11 PHE HA H 5.406 0.002 . 82 821 11 PHE HB2 H 2.470 0.004 . 83 821 11 PHE HB3 H 2.978 0.005 . 84 821 11 PHE HD1 H 6.904 0.000 . 85 821 11 PHE HD2 H 6.904 0.000 . 86 821 11 PHE HE1 H 7.220 0.000 . 87 821 11 PHE HE2 H 7.220 0.000 . 88 821 11 PHE CA C 57.401 0.060 . 89 821 11 PHE CB C 42.710 0.023 . 90 821 11 PHE N N 117.149 0.001 . 91 822 12 LYS H H 8.731 0.001 . 92 822 12 LYS HA H 5.286 0.000 . 93 822 12 LYS HB2 H 1.441 0.001 . 94 822 12 LYS HB3 H 1.313 0.001 . 95 822 12 LYS HG2 H 0.995 0.002 . 96 822 12 LYS HG3 H 1.110 0.001 . 97 822 12 LYS HD2 H 1.508 0.000 . 98 822 12 LYS HE2 H 2.923 0.001 . 99 822 12 LYS CA C 52.328 0.009 . 100 822 12 LYS CB C 38.199 0.011 . 101 822 12 LYS CG C 23.933 0.025 . 102 822 12 LYS CD C 29.931 0.075 . 103 822 12 LYS CE C 41.843 0.012 . 104 822 12 LYS N N 121.509 0.016 . 105 823 13 CYS H H 8.558 0.000 . 106 823 13 CYS HA H 4.424 0.000 . 107 823 13 CYS HB2 H 3.406 0.002 . 108 823 13 CYS HB3 H 2.761 0.002 . 109 823 13 CYS CA C 58.907 0.007 . 110 823 13 CYS CB C 31.573 0.026 . 111 823 13 CYS N N 125.961 0.002 . 112 824 14 ASP H H 9.544 0.000 . 113 824 14 ASP HA H 4.323 0.000 . 114 824 14 ASP HB2 H 1.860 0.000 . 115 824 14 ASP HB3 H 2.359 0.000 . 116 824 14 ASP CA C 57.909 0.004 . 117 824 14 ASP CB C 42.997 0.034 . 118 824 14 ASP N N 131.076 0.001 . 119 825 15 ASN H H 9.275 0.002 . 120 825 15 ASN HA H 4.963 0.001 . 121 825 15 ASN HB2 H 3.716 0.005 . 122 825 15 ASN HB3 H 2.525 0.001 . 123 825 15 ASN HD21 H 7.130 0.000 . 124 825 15 ASN HD22 H 8.945 0.000 . 125 825 15 ASN CA C 55.979 0.018 . 126 825 15 ASN CB C 40.667 0.018 . 127 825 15 ASN N N 118.025 0.016 . 128 825 15 ASN ND2 N 118.255 0.007 . 129 826 16 CYS H H 8.648 0.001 . 130 826 16 CYS HA H 4.840 0.001 . 131 826 16 CYS HB2 H 3.256 0.002 . 132 826 16 CYS HB3 H 2.712 0.002 . 133 826 16 CYS CA C 59.773 0.013 . 134 826 16 CYS CB C 32.465 0.010 . 135 826 16 CYS N N 118.759 0.015 . 136 827 17 GLY H H 7.657 0.000 . 137 827 17 GLY HA2 H 3.854 0.002 . 138 827 17 GLY HA3 H 4.211 0.002 . 139 827 17 GLY CA C 46.174 0.027 . 140 827 17 GLY N N 111.854 0.002 . 141 828 18 ILE H H 8.569 0.001 . 142 828 18 ILE HA H 4.120 0.000 . 143 828 18 ILE HB H 2.079 0.002 . 144 828 18 ILE HG12 H 1.501 0.002 . 145 828 18 ILE HG13 H 1.325 0.001 . 146 828 18 ILE HG2 H 0.964 0.002 . 147 828 18 ILE HD1 H 1.016 0.002 . 148 828 18 ILE CA C 62.839 0.000 . 149 828 18 ILE CB C 38.449 0.015 . 150 828 18 ILE CG1 C 29.587 0.013 . 151 828 18 ILE CG2 C 18.529 0.016 . 152 828 18 ILE CD1 C 14.420 0.000 . 153 828 18 ILE N N 125.171 0.025 . 154 829 19 GLU H H 7.656 0.001 . 155 829 19 GLU HA H 4.820 0.002 . 156 829 19 GLU HB2 H 1.772 0.000 . 157 829 19 GLU HB3 H 1.883 0.000 . 158 829 19 GLU CA C 53.118 0.009 . 159 829 19 GLU CB C 33.211 0.032 . 160 829 19 GLU N N 123.081 0.024 . 161 830 20 PRO HA H 5.206 0.002 . 162 830 20 PRO HB2 H 2.007 0.000 . 163 830 20 PRO HB3 H 2.200 0.000 . 164 830 20 PRO HG2 H 2.438 0.000 . 165 830 20 PRO HG3 H 1.800 0.006 . 166 830 20 PRO HD2 H 3.718 0.000 . 167 830 20 PRO HD3 H 3.544 0.006 . 168 830 20 PRO CA C 62.522 0.016 . 169 830 20 PRO CB C 34.653 0.024 . 170 830 20 PRO CG C 34.186 0.010 . 171 830 20 PRO CD C 49.869 0.004 . 172 831 21 ILE H H 6.899 0.002 . 173 831 21 ILE HA H 3.749 0.002 . 174 831 21 ILE HB H 1.201 0.003 . 175 831 21 ILE HG12 H 0.701 0.004 . 176 831 21 ILE HG13 H 1.778 0.002 . 177 831 21 ILE HG2 H 0.668 0.006 . 178 831 21 ILE HD1 H 0.364 0.002 . 179 831 21 ILE CA C 63.968 0.001 . 180 831 21 ILE CB C 40.387 0.000 . 181 831 21 ILE CG1 C 29.871 0.022 . 182 831 21 ILE CG2 C 17.672 0.004 . 183 831 21 ILE CD1 C 14.026 0.003 . 184 831 21 ILE N N 120.078 0.044 . 185 832 22 GLN H H 8.701 0.002 . 186 832 22 GLN HA H 5.228 0.003 . 187 832 22 GLN HB2 H 2.045 0.002 . 188 832 22 GLN HB3 H 2.116 0.004 . 189 832 22 GLN HG2 H 2.370 0.001 . 190 832 22 GLN HG3 H 2.218 0.001 . 191 832 22 GLN HE21 H 7.644 0.001 . 192 832 22 GLN HE22 H 6.892 0.001 . 193 832 22 GLN CA C 54.482 0.018 . 194 832 22 GLN CB C 30.926 0.009 . 195 832 22 GLN CG C 34.248 0.000 . 196 832 22 GLN N N 129.022 0.014 . 197 832 22 GLN NE2 N 112.077 0.024 . 198 833 23 GLY H H 9.285 0.002 . 199 833 23 GLY HA2 H 3.768 0.003 . 200 833 23 GLY HA3 H 4.489 0.003 . 201 833 23 GLY CA C 45.056 0.021 . 202 833 23 GLY N N 114.999 0.026 . 203 834 24 VAL H H 8.436 0.001 . 204 834 24 VAL HA H 3.657 0.002 . 205 834 24 VAL HB H 1.891 0.003 . 206 834 24 VAL HG1 H 0.580 0.003 . 207 834 24 VAL HG2 H 0.028 0.002 . 208 834 24 VAL CA C 63.083 0.000 . 209 834 24 VAL CB C 32.536 0.000 . 210 834 24 VAL CG1 C 22.441 0.005 . 211 834 24 VAL CG2 C 20.488 0.021 . 212 834 24 VAL N N 126.420 0.027 . 213 835 25 ARG H H 7.679 0.002 . 214 835 25 ARG HA H 4.340 0.002 . 215 835 25 ARG HB2 H -0.382 0.008 . 216 835 25 ARG HB3 H 1.020 0.005 . 217 835 25 ARG CA C 53.440 0.024 . 218 835 25 ARG CB C 30.436 0.044 . 219 835 25 ARG N N 126.473 0.008 . 220 836 26 TRP H H 9.353 0.001 . 221 836 26 TRP HA H 4.746 0.002 . 222 836 26 TRP HB2 H 3.175 0.004 . 223 836 26 TRP HB3 H 3.018 0.003 . 224 836 26 TRP HE1 H 11.038 0.001 . 225 836 26 TRP CA C 56.082 0.012 . 226 836 26 TRP CB C 30.920 0.000 . 227 836 26 TRP N N 128.923 0.012 . 228 836 26 TRP NE1 N 131.938 0.017 . 229 837 27 HIS H H 9.267 0.001 . 230 837 27 HIS HA H 5.557 0.002 . 231 837 27 HIS HB2 H 3.023 0.001 . 232 837 27 HIS HB3 H 2.642 0.001 . 233 837 27 HIS HD2 H 7.283 0.000 . 234 837 27 HIS CA C 53.743 0.000 . 235 837 27 HIS CB C 32.452 0.000 . 236 837 27 HIS N N 124.515 0.006 . 237 838 28 CYS H H 8.462 0.002 . 238 838 28 CYS HA H 4.599 0.001 . 239 838 28 CYS HB2 H 3.143 0.003 . 240 838 28 CYS HB3 H 2.458 0.001 . 241 838 28 CYS CA C 61.517 0.031 . 242 838 28 CYS CB C 29.693 0.023 . 243 838 28 CYS N N 128.732 0.011 . 244 839 29 GLN H H 9.144 0.001 . 245 839 29 GLN HA H 4.470 0.002 . 246 839 29 GLN HB2 H 2.180 0.002 . 247 839 29 GLN HB3 H 2.051 0.003 . 248 839 29 GLN HG2 H 2.461 0.000 . 249 839 29 GLN HG3 H 2.422 0.001 . 250 839 29 GLN HE21 H 6.842 0.000 . 251 839 29 GLN HE22 H 7.451 0.000 . 252 839 29 GLN CA C 56.970 0.002 . 253 839 29 GLN CB C 30.992 0.005 . 254 839 29 GLN CG C 34.308 0.010 . 255 839 29 GLN N N 127.253 0.005 . 256 839 29 GLN NE2 N 111.708 0.001 . 257 840 30 ASP H H 8.903 0.001 . 258 840 30 ASP HA H 4.703 0.001 . 259 840 30 ASP HB2 H 1.848 0.003 . 260 840 30 ASP HB3 H 1.247 0.004 . 261 840 30 ASP CA C 55.739 0.010 . 262 840 30 ASP CB C 43.641 0.018 . 263 840 30 ASP N N 122.450 0.002 . 264 841 31 CYS H H 7.725 0.001 . 265 841 31 CYS HA H 4.410 0.001 . 266 841 31 CYS HB2 H 2.852 0.001 . 267 841 31 CYS HB3 H 2.747 0.001 . 268 841 31 CYS CA C 64.870 0.000 . 269 841 31 CYS CB C 29.203 0.002 . 270 841 31 CYS N N 126.327 0.007 . 271 842 32 PRO HG2 H 2.174 0.002 . 272 842 32 PRO HG3 H 2.106 0.000 . 273 842 32 PRO HD2 H 3.923 0.000 . 274 842 32 PRO HD3 H 3.672 0.000 . 275 842 32 PRO CG C 27.898 0.015 . 276 842 32 PRO CD C 50.915 0.002 . 277 843 33 PRO HA H 4.354 0.001 . 278 843 33 PRO HB2 H 2.402 0.008 . 279 843 33 PRO HB3 H 2.017 0.003 . 280 843 33 PRO HG2 H 2.100 0.001 . 281 843 33 PRO HD2 H 3.806 0.000 . 282 843 33 PRO CA C 65.096 0.003 . 283 843 33 PRO CB C 31.961 0.013 . 284 843 33 PRO CG C 27.484 0.000 . 285 843 33 PRO CD C 50.694 0.000 . 286 844 34 GLU H H 9.086 0.001 . 287 844 34 GLU HA H 4.227 0.001 . 288 844 34 GLU HB2 H 2.093 0.000 . 289 844 34 GLU HB3 H 2.046 0.004 . 290 844 34 GLU HG2 H 2.272 0.001 . 291 844 34 GLU HG3 H 2.308 0.000 . 292 844 34 GLU CA C 58.267 0.004 . 293 844 34 GLU CB C 28.524 0.004 . 294 844 34 GLU CG C 36.350 0.026 . 295 844 34 GLU N N 116.776 0.006 . 296 845 35 MET H H 8.159 0.000 . 297 845 35 MET HA H 4.701 0.001 . 298 845 35 MET HB2 H 2.106 0.000 . 299 845 35 MET HB3 H 1.909 0.000 . 300 845 35 MET HG2 H 2.428 0.002 . 301 845 35 MET HG3 H 2.532 0.002 . 302 845 35 MET HE H 2.146 0.003 . 303 845 35 MET CA C 53.942 0.009 . 304 845 35 MET CB C 34.542 0.000 . 305 845 35 MET CG C 32.217 0.000 . 306 845 35 MET CE C 17.399 0.000 . 307 845 35 MET N N 120.182 0.003 . 308 846 36 SER H H 7.948 0.003 . 309 846 36 SER HA H 4.340 0.003 . 310 846 36 SER HB2 H 4.030 0.001 . 311 846 36 SER HB3 H 3.622 0.001 . 312 846 36 SER CA C 58.436 0.000 . 313 846 36 SER CB C 63.936 0.062 . 314 846 36 SER N N 115.144 0.025 . 315 847 37 LEU H H 8.613 0.004 . 316 847 37 LEU HA H 4.666 0.000 . 317 847 37 LEU HB2 H 1.198 0.003 . 318 847 37 LEU HB3 H 1.365 0.003 . 319 847 37 LEU HG H 1.383 0.002 . 320 847 37 LEU HD1 H 0.560 0.001 . 321 847 37 LEU HD2 H 0.365 0.000 . 322 847 37 LEU CA C 52.020 0.003 . 323 847 37 LEU CB C 42.029 0.008 . 324 847 37 LEU CG C 27.379 0.000 . 325 847 37 LEU CD1 C 23.137 0.058 . 326 847 37 LEU CD2 C 23.574 0.004 . 327 847 37 LEU N N 134.763 0.012 . 328 848 38 ASP H H 8.813 0.000 . 329 848 38 ASP HA H 5.733 0.000 . 330 848 38 ASP HB2 H 2.106 0.003 . 331 848 38 ASP HB3 H 1.867 0.002 . 332 848 38 ASP CA C 51.991 0.000 . 333 848 38 ASP CB C 46.874 0.018 . 334 848 38 ASP N N 120.409 0.001 . 335 849 39 PHE H H 9.514 0.001 . 336 849 39 PHE HA H 6.368 0.003 . 337 849 39 PHE HB2 H 3.194 0.004 . 338 849 39 PHE HB3 H 2.525 0.001 . 339 849 39 PHE HD1 H 7.125 0.002 . 340 849 39 PHE HD2 H 7.125 0.002 . 341 849 39 PHE HE1 H 6.665 0.000 . 342 849 39 PHE HE2 H 6.665 0.000 . 343 849 39 PHE CA C 54.818 0.022 . 344 849 39 PHE CB C 43.446 0.001 . 345 849 39 PHE N N 117.853 0.010 . 346 850 40 CYS H H 9.314 0.001 . 347 850 40 CYS HA H 5.025 0.002 . 348 850 40 CYS HB2 H 3.678 0.000 . 349 850 40 CYS HB3 H 2.834 0.003 . 350 850 40 CYS CA C 57.638 0.039 . 351 850 40 CYS CB C 31.922 0.010 . 352 850 40 CYS N N 121.373 0.007 . 353 851 41 ASP H H 9.623 0.000 . 354 851 41 ASP HA H 4.586 0.002 . 355 851 41 ASP HB2 H 3.149 0.000 . 356 851 41 ASP HB3 H 2.858 0.002 . 357 851 41 ASP CA C 58.515 0.019 . 358 851 41 ASP CB C 42.722 0.009 . 359 851 41 ASP N N 119.436 0.013 . 360 852 42 SER H H 8.636 0.002 . 361 852 42 SER HA H 4.336 0.002 . 362 852 42 SER HB2 H 4.154 0.001 . 363 852 42 SER HB3 H 4.039 0.002 . 364 852 42 SER CA C 61.479 0.059 . 365 852 42 SER CB C 63.174 0.000 . 366 852 42 SER N N 115.166 0.004 . 367 853 43 CYS H H 8.100 0.000 . 368 853 43 CYS HA H 4.293 0.002 . 369 853 43 CYS HB2 H 3.051 0.000 . 370 853 43 CYS HB3 H 3.102 0.002 . 371 853 43 CYS CA C 61.323 0.015 . 372 853 43 CYS CB C 31.448 0.005 . 373 853 43 CYS N N 121.619 0.002 . 374 854 44 SER H H 7.521 0.001 . 375 854 44 SER HA H 4.588 0.000 . 376 854 44 SER HB2 H 3.227 0.002 . 377 854 44 SER HB3 H 2.428 0.000 . 378 854 44 SER CA C 58.509 0.006 . 379 854 44 SER CB C 62.159 0.002 . 380 854 44 SER N N 116.176 0.017 . 381 855 45 ASP H H 7.617 0.000 . 382 855 45 ASP HA H 4.581 0.004 . 383 855 45 ASP HB2 H 2.503 0.002 . 384 855 45 ASP CA C 52.955 0.056 . 385 855 45 ASP CB C 40.768 0.039 . 386 855 45 ASP N N 119.370 0.015 . 387 856 46 CYS H H 7.308 0.001 . 388 856 46 CYS HA H 4.274 0.001 . 389 856 46 CYS HB2 H 2.783 0.001 . 390 856 46 CYS HB3 H 2.669 0.002 . 391 856 46 CYS CA C 58.274 0.022 . 392 856 46 CYS CB C 28.592 0.010 . 393 856 46 CYS N N 117.642 0.016 . 394 857 47 LEU H H 8.336 0.001 . 395 857 47 LEU HA H 4.261 0.000 . 396 857 47 LEU HB2 H 1.642 0.001 . 397 857 47 LEU HB3 H 1.472 0.000 . 398 857 47 LEU HG H 1.472 0.000 . 399 857 47 LEU HD1 H 0.795 0.003 . 400 857 47 LEU CA C 54.871 0.001 . 401 857 47 LEU CB C 41.266 0.006 . 402 857 47 LEU CG C 27.102 0.000 . 403 857 47 LEU CD1 C 24.460 0.016 . 404 857 47 LEU N N 123.238 0.006 . 405 858 48 HIS H H 8.508 0.002 . 406 858 48 HIS HA H 4.600 0.001 . 407 858 48 HIS HB2 H 3.166 0.002 . 408 858 48 HIS HB3 H 2.989 0.002 . 409 858 48 HIS HD2 H 6.709 0.000 . 410 858 48 HIS CA C 56.081 0.011 . 411 858 48 HIS CB C 30.534 0.002 . 412 858 48 HIS N N 126.049 0.006 . 413 859 49 GLU H H 8.255 0.001 . 414 859 49 GLU HA H 4.654 0.000 . 415 859 49 GLU HB2 H 2.035 0.001 . 416 859 49 GLU HB3 H 1.886 0.000 . 417 859 49 GLU HG2 H 2.321 0.000 . 418 859 49 GLU HG3 H 1.991 0.001 . 419 859 49 GLU CA C 55.844 0.000 . 420 859 49 GLU CB C 32.464 0.000 . 421 859 49 GLU CG C 37.508 0.019 . 422 859 49 GLU N N 123.376 0.007 . 423 860 50 THR H H 9.076 0.002 . 424 860 50 THR HA H 4.804 0.002 . 425 860 50 THR HG2 H 1.201 0.000 . 426 860 50 THR CA C 58.863 0.006 . 427 860 50 THR CB C 72.081 0.000 . 428 860 50 THR CG2 C 21.999 0.011 . 429 860 50 THR N N 114.640 0.006 . 430 861 51 ASP H H 8.790 0.002 . 431 861 51 ASP HA H 4.310 0.001 . 432 861 51 ASP HB2 H 2.638 0.001 . 433 861 51 ASP HB3 H 2.721 0.001 . 434 861 51 ASP CA C 56.920 0.014 . 435 861 51 ASP CB C 39.761 0.005 . 436 861 51 ASP N N 117.386 0.005 . 437 862 52 ILE H H 7.702 0.000 . 438 862 52 ILE HA H 4.184 0.001 . 439 862 52 ILE HB H 1.730 0.000 . 440 862 52 ILE HG12 H 1.529 0.000 . 441 862 52 ILE HG13 H 1.224 0.003 . 442 862 52 ILE HG2 H 1.202 0.001 . 443 862 52 ILE HD1 H 0.884 0.002 . 444 862 52 ILE CA C 61.201 0.009 . 445 862 52 ILE CB C 40.450 0.004 . 446 862 52 ILE CG1 C 27.711 0.004 . 447 862 52 ILE CG2 C 18.588 0.000 . 448 862 52 ILE CD1 C 12.424 0.000 . 449 862 52 ILE N N 115.819 0.004 . 450 863 53 HIS H H 7.975 0.000 . 451 863 53 HIS HA H 4.113 0.004 . 452 863 53 HIS HB2 H 2.825 0.002 . 453 863 53 HIS HB3 H 3.121 0.003 . 454 863 53 HIS HD2 H 7.692 0.000 . 455 863 53 HIS HE1 H 8.324 0.000 . 456 863 53 HIS CA C 56.722 0.004 . 457 863 53 HIS CB C 30.883 0.001 . 458 863 53 HIS N N 119.977 0.012 . 459 864 54 LYS HA H 4.568 0.000 . 460 864 54 LYS HB2 H 1.816 0.004 . 461 864 54 LYS HB3 H 1.330 0.001 . 462 864 54 LYS HG2 H 1.001 0.000 . 463 864 54 LYS HG3 H 1.351 0.001 . 464 864 54 LYS HD2 H 1.572 0.000 . 465 864 54 LYS HD3 H 1.449 0.001 . 466 864 54 LYS HE2 H 2.692 0.000 . 467 864 54 LYS HE3 H 2.879 0.000 . 468 864 54 LYS CA C 52.136 0.009 . 469 864 54 LYS CB C 35.364 0.028 . 470 864 54 LYS CG C 23.597 0.002 . 471 864 54 LYS CD C 27.818 0.001 . 472 864 54 LYS CE C 42.586 0.009 . 473 865 55 GLU H H 9.294 0.000 . 474 865 55 GLU HA H 3.942 0.005 . 475 865 55 GLU HB2 H 1.868 0.001 . 476 865 55 GLU HB3 H 2.004 0.003 . 477 865 55 GLU CA C 58.562 0.000 . 478 865 55 GLU CB C 29.514 0.016 . 479 865 55 GLU N N 119.635 0.003 . 480 866 56 ASP H H 7.902 0.003 . 481 866 56 ASP HA H 4.486 0.001 . 482 866 56 ASP HB2 H 2.543 0.000 . 483 866 56 ASP HB3 H 2.832 0.006 . 484 866 56 ASP CA C 53.364 0.005 . 485 866 56 ASP CB C 39.734 0.012 . 486 866 56 ASP N N 114.209 0.003 . 487 867 57 HIS H H 7.727 0.001 . 488 867 57 HIS HA H 4.692 0.001 . 489 867 57 HIS HB2 H 4.020 0.003 . 490 867 57 HIS HB3 H 3.107 0.005 . 491 867 57 HIS HD2 H 7.110 0.000 . 492 867 57 HIS HE1 H 8.180 0.000 . 493 867 57 HIS CA C 56.023 0.012 . 494 867 57 HIS CB C 31.883 0.001 . 495 867 57 HIS CE1 C 130.156 0.000 . 496 867 57 HIS N N 120.847 0.017 . 497 868 58 GLN H H 9.287 0.004 . 498 868 58 GLN HA H 4.479 0.000 . 499 868 58 GLN HB2 H 2.043 0.002 . 500 868 58 GLN HG2 H 2.410 0.001 . 501 868 58 GLN HG3 H 2.330 0.001 . 502 868 58 GLN HE21 H 7.800 0.002 . 503 868 58 GLN HE22 H 6.846 0.000 . 504 868 58 GLN CA C 55.283 0.035 . 505 868 58 GLN CB C 30.759 0.027 . 506 868 58 GLN CG C 34.348 0.012 . 507 868 58 GLN N N 124.080 0.017 . 508 868 58 GLN NE2 N 113.273 0.027 . 509 869 59 LEU H H 8.721 0.002 . 510 869 59 LEU HA H 5.139 0.001 . 511 869 59 LEU HB2 H 1.484 0.000 . 512 869 59 LEU HB3 H 2.139 0.000 . 513 869 59 LEU HG H 1.974 0.001 . 514 869 59 LEU HD2 H 0.937 0.000 . 515 869 59 LEU CA C 53.279 0.016 . 516 869 59 LEU CB C 44.972 0.002 . 517 869 59 LEU CG C 27.343 0.000 . 518 869 59 LEU CD2 C 22.212 0.002 . 519 869 59 LEU N N 122.830 0.023 . 520 870 60 GLU H H 9.386 0.002 . 521 870 60 GLU HA H 5.189 0.000 . 522 870 60 GLU HB2 H 2.067 0.000 . 523 870 60 GLU HB3 H 2.001 0.001 . 524 870 60 GLU HG2 H 2.328 0.001 . 525 870 60 GLU HG3 H 2.238 0.001 . 526 870 60 GLU CA C 51.900 0.015 . 527 870 60 GLU CB C 32.624 0.003 . 528 870 60 GLU CG C 35.178 0.019 . 529 870 60 GLU N N 123.444 0.009 . 530 871 61 PRO HA H 3.509 0.003 . 531 871 61 PRO HB2 H 0.527 0.002 . 532 871 61 PRO HB3 H -0.458 0.002 . 533 871 61 PRO HG2 H 2.036 0.000 . 534 871 61 PRO HG3 H 1.726 0.000 . 535 871 61 PRO HD2 H 3.727 0.002 . 536 871 61 PRO HD3 H 3.691 0.005 . 537 871 61 PRO CA C 61.725 0.000 . 538 871 61 PRO CB C 29.775 0.024 . 539 871 61 PRO CG C 26.499 0.005 . 540 871 61 PRO CD C 50.237 0.022 . 541 872 62 ILE H H 8.728 0.000 . 542 872 62 ILE HA H 3.970 0.003 . 543 872 62 ILE HB H 1.548 0.000 . 544 872 62 ILE HG12 H 1.158 0.001 . 545 872 62 ILE HG13 H 1.036 0.002 . 546 872 62 ILE HG2 H 0.868 0.001 . 547 872 62 ILE HD1 H 0.469 0.003 . 548 872 62 ILE CA C 60.438 0.009 . 549 872 62 ILE CB C 38.193 0.062 . 550 872 62 ILE CG1 C 26.646 0.003 . 551 872 62 ILE CG2 C 17.786 0.000 . 552 872 62 ILE CD1 C 12.049 0.000 . 553 872 62 ILE N N 124.706 0.012 . 554 873 63 TYR H H 8.539 0.002 . 555 873 63 TYR HA H 4.382 0.002 . 556 873 63 TYR HB2 H 3.104 0.006 . 557 873 63 TYR HB3 H 2.695 0.002 . 558 873 63 TYR HD1 H 7.045 0.000 . 559 873 63 TYR HD2 H 7.045 0.000 . 560 873 63 TYR HE1 H 6.665 0.000 . 561 873 63 TYR HE2 H 6.665 0.000 . 562 873 63 TYR CA C 59.253 0.000 . 563 873 63 TYR CB C 39.604 0.001 . 564 873 63 TYR N N 125.433 0.007 . 565 874 64 ARG H H 7.428 0.001 . 566 874 64 ARG HA H 4.077 0.001 . 567 874 64 ARG HB2 H 1.629 0.001 . 568 874 64 ARG HB3 H 1.799 0.001 . 569 874 64 ARG HG2 H 1.454 0.001 . 570 874 64 ARG HG3 H 1.388 0.000 . 571 874 64 ARG HD2 H 3.104 0.002 . 572 874 64 ARG CA C 56.827 0.000 . 573 874 64 ARG CB C 32.023 0.005 . 574 874 64 ARG CG C 26.585 0.000 . 575 874 64 ARG CD C 43.451 0.005 . 576 874 64 ARG N N 121.702 0.007 . stop_ save_ save_assigned_chemical_shifts_1_2 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D CBCA(CO)NH' '3D 1H-13C NOESY aliphatic' '3D filtered 1H-13C NOESY aliphatic' '3D filtered 1H-15N NOESY' '3D HBHA(CO)NH' '3D 1H-15N NOESY' '3D HCCH-TOCSY' '2D 1H-1H TOCSY' '3D HNCA' '3D HNCACB' stop_ loop_ _Sample_label $sample_1 $sample_2 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 1 1 ALA HA H 4.192 0.002 . 2 1 1 ALA HB H 1.522 0.007 . 3 2 2 ARG HA H 4.488 0.008 . 4 2 2 ARG HB2 H 1.808 0.014 . 5 2 2 ARG HG2 H 1.557 0.002 . 6 2 2 ARG HD2 H 3.140 0.007 . 7 3 3 THR HA H 4.326 0.005 . 8 3 3 THR HB H 4.178 0.006 . 9 3 3 THR HG2 H 1.144 0.006 . 10 4 4 LYS HA H 4.343 0.000 . 11 4 4 LYS HG2 H 1.409 0.008 . 12 4 4 LYS HD2 H 1.673 0.000 . 13 4 4 LYS HE2 H 2.955 0.005 . 14 6 6 THR HA H 4.297 0.000 . 15 6 6 THR HB H 4.184 0.000 . 16 6 6 THR HG2 H 1.184 0.000 . 17 7 7 ALA H H 8.328 0.000 . 18 7 7 ALA HA H 4.323 0.001 . 19 7 7 ALA HB H 1.374 0.001 . 20 10 10 SER H H 8.467 0.000 . 21 10 10 SER HA H 4.526 0.001 . 22 10 10 SER HB2 H 3.915 0.000 . 23 10 10 SER HB3 H 3.868 0.000 . 24 11 11 THR HB H 4.297 0.000 . 25 11 11 THR HG2 H 1.205 0.000 . stop_ save_