data_25708 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Methyl and backbone amide resonances of ubiquitin S65E ; _BMRB_accession_number 25708 _BMRB_flat_file_name bmr25708.str _Entry_type original _Submission_date 2015-07-14 _Accession_date 2015-07-14 _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 Shaw Gary S. . 2 Condos Tara E.C. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 119 "13C chemical shifts" 45 "15N chemical shifts" 74 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-08-09 update BMRB 'update entry citation' 2015-08-14 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25707 'Ub in complex with parkin R0RBR' 25709 'Ub S65E in complex with parkin R0RBR' 4769 'Backbone 1H, 13C and 15N assignments for yeast ubiquitin at pH 7.5' stop_ _Original_release_date 2015-08-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Disruption of the autoinhibited state primes the E3 ligase parkin for activation and catalysis ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 26254304 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kumar Atul . . 2 Aguirre Jacob D. . 3 Condos Tara EC . 4 Martinez-Torres 'R. Julio' . . 5 Chaugule Viduth K. . 6 Toth Rachel . . 7 Sundaramoorthy Ramasubramanian . . 8 Mercier Pascal . . 9 Knebel Axel . . 10 Spratt Donald E. . 11 Barber Kathryn R. . 12 Shaw Gary S. . 13 Walden Helen . . stop_ _Journal_abbreviation 'EMBO J.' _Journal_volume 34 _Journal_issue 20 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2506 _Page_last 2521 _Year 2015 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Ub S65E' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Ub S65E' $Ub_S65E stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Ub_S65E _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Ub_S65E _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 79 _Mol_residue_sequence ; SNAMQIFVKTLTGKTITLEV ESSDTIDNVKSKIQDKEGIP PDQQRLIFAGKQLEDGRTLS DYNIQKEETLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 SER 2 -1 ASN 3 0 ALA 4 1 MET 5 2 GLN 6 3 ILE 7 4 PHE 8 5 VAL 9 6 LYS 10 7 THR 11 8 LEU 12 9 THR 13 10 GLY 14 11 LYS 15 12 THR 16 13 ILE 17 14 THR 18 15 LEU 19 16 GLU 20 17 VAL 21 18 GLU 22 19 SER 23 20 SER 24 21 ASP 25 22 THR 26 23 ILE 27 24 ASP 28 25 ASN 29 26 VAL 30 27 LYS 31 28 SER 32 29 LYS 33 30 ILE 34 31 GLN 35 32 ASP 36 33 LYS 37 34 GLU 38 35 GLY 39 36 ILE 40 37 PRO 41 38 PRO 42 39 ASP 43 40 GLN 44 41 GLN 45 42 ARG 46 43 LEU 47 44 ILE 48 45 PHE 49 46 ALA 50 47 GLY 51 48 LYS 52 49 GLN 53 50 LEU 54 51 GLU 55 52 ASP 56 53 GLY 57 54 ARG 58 55 THR 59 56 LEU 60 57 SER 61 58 ASP 62 59 TYR 63 60 ASN 64 61 ILE 65 62 GLN 66 63 LYS 67 64 GLU 68 65 GLU 69 66 THR 70 67 LEU 71 68 HIS 72 69 LEU 73 70 VAL 74 71 LEU 75 72 ARG 76 73 LEU 77 74 ARG 78 75 GLY 79 76 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Ub_S65E "baker's yeast" 4932 Eukaryota Fungi Saccharomyces cerevisiae 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 $Ub_S65E 'recombinant technology' . Escherichia coli . pet28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Ub_S65E 300 uM '[U-99% 13C; U-99% 15N]' HEPES 25 mM 'natural abundance' 'Sodium chloride' 100 mM 'natural abundance' TCEP 500 uM 'natural abundance' Imidazole 500 uM 'natural abundance' DSS 100 uM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 8.2.36 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 3.2 loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2010.260.15.01 loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HMQC_aliphatic_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HMQC aliphatic' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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' 100 . mM pH 7.0 . pH pressure 1 . atm temperature 298.15 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details ; Ub S65E methyl chemical shifts were assigned by comparison with free WT Ub methyl chemical shifts (BMRB ID 4769). Backbone amide chemical shifts were assigned with the acquired 2D 1H-15N HSQC and 3D HNCA, and were cross-checked with WT Ub (ID 4769). ; 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 0.00 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_Ub_S65E_methyl_resonances _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-13C HMQC aliphatic' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Ub S65E' _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 4 MET HE H 1.6475 0.00021 1 2 1 4 MET CE C 17.5688 0.02000 1 3 3 6 ILE HG2 H 0.6248 0.00021 1 4 3 6 ILE HD1 H 0.5975 0.00021 1 5 3 6 ILE CG2 C 17.8154 0.02000 1 6 3 6 ILE CD1 C 14.2017 0.02000 1 7 5 8 VAL HG1 H 0.7254 0.00021 2 8 5 8 VAL HG2 H 0.7038 0.00021 2 9 5 8 VAL CG1 C 20.9270 0.02000 2 10 5 8 VAL CG2 C 22.2071 0.02000 2 11 7 10 THR HG2 H 1.1712 0.00021 1 12 7 10 THR CG2 C 21.4808 0.02000 1 13 8 11 LEU HD1 H 1.0403 0.00021 2 14 8 11 LEU HD2 H 0.9742 0.00021 2 15 8 11 LEU CD1 C 25.4079 0.02000 2 16 8 11 LEU CD2 C 23.7764 0.02000 2 17 9 12 THR HG2 H 1.2558 0.00021 1 18 9 12 THR CG2 C 21.8984 0.02000 1 19 12 15 THR HG2 H 1.0558 0.00021 1 20 12 15 THR CG2 C 21.9957 0.02000 1 21 13 16 ILE HG2 H 0.8672 0.00021 1 22 13 16 ILE HD1 H 0.7870 0.00021 1 23 13 16 ILE CG2 C 17.7828 0.02000 1 24 13 16 ILE CD1 C 13.6410 0.02000 1 25 14 17 THR HG2 H 1.0829 0.00021 1 26 14 17 THR CG2 C 21.7614 0.02000 1 27 15 18 LEU HD1 H 0.7054 0.00021 2 28 15 18 LEU HD2 H 0.7431 0.00021 2 29 15 18 LEU CD1 C 27.1661 0.02000 2 30 15 18 LEU CD2 C 24.2250 0.02000 2 31 17 20 VAL HG1 H 0.6754 0.00021 2 32 17 20 VAL HG2 H 0.4425 0.00021 2 33 17 20 VAL CG1 C 22.3835 0.02000 2 34 17 20 VAL CG2 C 19.2747 0.02000 2 35 22 25 THR HG2 H 1.2634 0.00021 1 36 22 25 THR CG2 C 22.1854 0.02000 1 37 23 26 ILE HG2 H 0.7780 0.00021 1 38 23 26 ILE HD1 H 0.5753 0.00021 1 39 23 26 ILE CG2 C 18.1581 0.02000 1 40 23 26 ILE CD1 C 9.4443 0.02000 1 41 26 29 VAL HG1 H 0.8671 0.00021 2 42 26 29 VAL HG2 H 0.6947 0.00021 2 43 26 29 VAL CG1 C 23.3128 0.02000 2 44 26 29 VAL CG2 C 21.5126 0.02000 2 45 30 33 ILE HG2 H 0.6915 0.00021 1 46 30 33 ILE HD1 H 0.8905 0.00021 1 47 30 33 ILE CG2 C 17.0830 0.02000 1 48 30 33 ILE CD1 C 15.2387 0.02000 1 49 36 39 ILE HG2 H 0.9283 0.00021 1 50 36 39 ILE HD1 H 0.7148 0.00021 1 51 36 39 ILE CG2 C 17.7034 0.02000 1 52 36 39 ILE CD1 C 14.4616 0.02000 1 53 43 46 LEU HD1 H 0.7404 0.00021 2 54 43 46 LEU HD2 H 0.7873 0.00021 2 55 43 46 LEU CD1 C 26.1833 0.02000 2 56 43 46 LEU CD2 C 24.2459 0.02000 2 57 44 47 ILE HG2 H 0.6729 0.00021 1 58 44 47 ILE HD1 H 0.6550 0.00021 1 59 44 47 ILE CG2 C 17.5222 0.02000 1 60 44 47 ILE CD1 C 12.4796 0.02000 1 61 46 49 ALA HB H 0.8458 0.00021 1 62 46 49 ALA CB C 16.3865 0.02000 1 63 50 53 LEU HD1 H 0.5106 0.00021 2 64 50 53 LEU HD2 H -0.1595 0.00021 2 65 50 53 LEU CD1 C 26.0841 0.02000 2 66 50 53 LEU CD2 C 19.6911 0.02000 2 67 55 58 THR HG2 H 1.1350 0.00021 1 68 55 58 THR CG2 C 22.3280 0.02000 1 69 56 59 LEU HD1 H 0.7646 0.00021 2 70 56 59 LEU HD2 H 0.6170 0.00021 2 71 56 59 LEU CD1 C 26.4923 0.02000 2 72 56 59 LEU CD2 C 23.2102 0.02000 2 73 61 64 ILE HG2 H 0.4978 0.00021 1 74 61 64 ILE HD1 H 0.3444 0.00021 1 75 61 64 ILE CG2 C 17.0647 0.02000 1 76 61 64 ILE CD1 C 14.0285 0.02000 1 77 66 69 THR HG2 H 0.9270 0.00021 1 78 66 69 THR CG2 C 21.4296 0.02000 1 79 67 70 LEU HD1 H 0.6478 0.00021 2 80 67 70 LEU HD2 H 0.6754 0.00021 2 81 67 70 LEU CD1 C 24.6842 0.02000 2 82 67 70 LEU CD2 C 24.9894 0.02000 2 83 69 72 LEU HD2 H 0.8561 0.00021 2 84 69 72 LEU CD2 C 23.9164 0.02000 2 85 70 73 VAL HG2 H 0.8357 0.00021 2 86 70 73 VAL CG2 C 20.7057 0.02000 2 87 71 74 LEU HD1 H 0.9204 0.00021 2 88 71 74 LEU CD1 C 25.0048 0.02000 2 89 73 76 LEU HD1 H 0.9636 0.00021 2 90 73 76 LEU CD1 C 25.0514 0.02000 2 stop_ save_ save_Ub_S65E_backbone_amide_resonances _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Ub S65E' _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 4 MET H H 9.1187 0.00021 1 2 1 4 MET N N 118.8774 0.00105 1 3 2 5 GLN H H 8.2576 0.00021 1 4 2 5 GLN N N 120.1459 0.00105 1 5 3 6 ILE H H 8.3074 0.00021 1 6 3 6 ILE N N 114.6492 0.00105 1 7 4 7 PHE H H 8.5896 0.00021 1 8 4 7 PHE N N 118.7940 0.00105 1 9 5 8 VAL H H 9.2631 0.00021 1 10 5 8 VAL N N 121.0162 0.00105 1 11 6 9 LYS H H 8.9586 0.00021 1 12 6 9 LYS N N 128.1541 0.00105 1 13 7 10 THR H H 8.7580 0.00021 1 14 7 10 THR N N 115.7928 0.00105 1 15 8 11 LEU H H 9.1458 0.00021 1 16 8 11 LEU N N 121.4008 0.00105 1 17 9 12 THR H H 7.6580 0.00021 1 18 9 12 THR N N 105.9894 0.00105 1 19 10 13 GLY H H 7.8566 0.00021 1 20 10 13 GLY N N 109.3840 0.00105 1 21 11 14 LYS H H 7.2920 0.00021 1 22 11 14 LYS N N 122.0956 0.00105 1 23 12 15 THR H H 8.6546 0.00021 1 24 12 15 THR N N 120.7651 0.00105 1 25 13 16 ILE H H 9.5924 0.00021 1 26 13 16 ILE N N 128.0212 0.00105 1 27 14 17 THR H H 8.7727 0.00021 1 28 14 17 THR N N 122.1695 0.00105 1 29 15 18 LEU H H 8.8577 0.00021 1 30 15 18 LEU N N 125.7082 0.00105 1 31 16 19 GLU H H 8.1757 0.00021 1 32 16 19 GLU N N 122.1304 0.00105 1 33 17 20 VAL H H 8.7816 0.00021 1 34 17 20 VAL N N 116.8720 0.00105 1 35 18 21 GLU H H 8.5321 0.00021 1 36 18 21 GLU N N 118.3481 0.00105 1 37 19 22 SER H H 8.9940 0.00021 1 38 19 22 SER N N 117.6509 0.00105 1 39 20 23 SER H H 7.3154 0.00021 1 40 20 23 SER N N 109.0085 0.00105 1 41 21 24 ASP H H 7.9569 0.00021 1 42 21 24 ASP N N 123.6627 0.00105 1 43 22 25 THR H H 7.9770 0.00021 1 44 22 25 THR N N 108.7444 0.00105 1 45 23 26 ILE H H 8.7581 0.00021 1 46 23 26 ILE N N 121.6834 0.00105 1 47 24 27 ASP H H 9.4472 0.00021 1 48 24 27 ASP N N 118.5552 0.00105 1 49 25 28 ASN H H 8.0538 0.00021 1 50 25 28 ASN N N 119.7303 0.00105 1 51 26 29 VAL H H 8.1881 0.00021 1 52 26 29 VAL N N 122.3122 0.00105 1 53 27 30 LYS H H 8.5984 0.00021 1 54 27 30 LYS N N 118.9456 0.00105 1 55 28 31 SER H H 8.1461 0.00021 1 56 28 31 SER N N 117.5480 0.00105 1 57 29 32 LYS H H 7.9899 0.00021 1 58 29 32 LYS N N 123.3226 0.00105 1 59 30 33 ILE H H 8.3468 0.00021 1 60 30 33 ILE N N 121.3870 0.00105 1 61 31 34 GLN H H 8.5327 0.00021 1 62 31 34 GLN N N 123.6687 0.00105 1 63 32 35 ASP H H 8.0958 0.00021 1 64 32 35 ASP N N 120.0978 0.00105 1 65 33 36 LYS H H 7.4693 0.00021 1 66 33 36 LYS N N 115.8330 0.00105 1 67 34 37 GLU H H 8.7514 0.00021 1 68 34 37 GLU N N 114.4344 0.00105 1 69 35 38 GLY H H 8.5446 0.00021 1 70 35 38 GLY N N 109.0269 0.00105 1 71 36 39 ILE H H 6.1716 0.00021 1 72 36 39 ILE N N 120.4999 0.00105 1 73 39 42 ASP H H 8.5274 0.00021 1 74 39 42 ASP N N 113.6168 0.00105 1 75 40 43 GLN H H 7.8472 0.00021 1 76 40 43 GLN N N 117.0559 0.00105 1 77 41 44 GLN H H 7.5180 0.00021 1 78 41 44 GLN N N 118.1938 0.00105 1 79 42 45 ARG H H 8.5193 0.00021 1 80 42 45 ARG N N 123.0498 0.00105 1 81 43 46 LEU H H 8.7891 0.00021 1 82 43 46 LEU N N 124.6201 0.00105 1 83 44 47 ILE H H 9.2479 0.00021 1 84 44 47 ILE N N 122.8216 0.00105 1 85 45 48 PHE H H 8.8738 0.00021 1 86 45 48 PHE N N 125.2687 0.00105 1 87 46 49 ALA H H 9.0263 0.00021 1 88 46 49 ALA N N 133.1125 0.00105 1 89 47 50 GLY H H 8.1182 0.00021 1 90 47 50 GLY N N 102.5700 0.00105 1 91 48 51 LYS H H 7.9853 0.00021 1 92 48 51 LYS N N 122.0079 0.00105 1 93 49 52 GLN H H 8.6598 0.00021 1 94 49 52 GLN N N 122.9686 0.00105 1 95 50 53 LEU H H 8.6344 0.00021 1 96 50 53 LEU N N 126.1825 0.00105 1 97 51 54 GLU H H 8.3968 0.00021 1 98 51 54 GLU N N 123.1476 0.00105 1 99 52 55 ASP H H 8.1246 0.00021 1 100 52 55 ASP N N 120.4284 0.00105 1 101 53 56 GLY H H 9.4787 0.00021 1 102 53 56 GLY N N 107.1339 0.00105 1 103 54 57 ARG H H 7.4371 0.00021 1 104 54 57 ARG N N 119.3165 0.00105 1 105 55 58 THR H H 8.8952 0.00021 1 106 55 58 THR N N 109.0771 0.00105 1 107 56 59 LEU H H 8.1813 0.00021 1 108 56 59 LEU N N 118.1635 0.00105 1 109 57 60 SER H H 8.2420 0.00021 1 110 57 60 SER N N 112.9758 0.00105 1 111 58 61 ASP H H 7.9950 0.00021 1 112 58 61 ASP N N 124.7312 0.00105 1 113 59 62 TYR H H 7.2542 0.00021 1 114 59 62 TYR N N 115.8874 0.00105 1 115 60 63 ASN H H 8.1700 0.00021 1 116 60 63 ASN N N 116.3800 0.00105 1 117 61 64 ILE H H 7.2347 0.00021 1 118 61 64 ILE N N 119.4246 0.00105 1 119 62 65 GLN H H 8.4443 0.00021 1 120 62 65 GLN N N 126.6758 0.00105 1 121 63 66 LYS H H 7.9283 0.00021 1 122 63 66 LYS N N 116.2000 0.00105 1 123 64 67 GLU H H 9.1800 0.00021 1 124 64 67 GLU N N 113.4922 0.00105 1 125 65 68 GLU H H 7.4445 0.00021 1 126 65 68 GLU N N 118.7847 0.00105 1 127 66 69 THR H H 8.7076 0.00021 1 128 66 69 THR N N 116.2287 0.00105 1 129 67 70 LEU H H 9.3607 0.00021 1 130 67 70 LEU N N 126.9893 0.00105 1 131 68 71 HIS H H 9.1369 0.00021 1 132 68 71 HIS N N 119.7567 0.00105 1 133 69 72 LEU H H 8.3175 0.00021 1 134 69 72 LEU N N 123.8834 0.00105 1 135 70 73 VAL H H 9.2026 0.00021 1 136 70 73 VAL N N 126.8945 0.00105 1 137 71 74 LEU H H 8.1363 0.00021 1 138 71 74 LEU N N 123.1982 0.00105 1 139 72 75 ARG H H 8.6194 0.00021 1 140 72 75 ARG N N 123.7129 0.00105 1 141 73 76 LEU H H 8.3786 0.00021 1 142 73 76 LEU N N 124.6252 0.00105 1 143 74 77 ARG H H 8.4548 0.00021 1 144 74 77 ARG N N 122.0872 0.00105 1 145 75 78 GLY H H 8.5010 0.00021 1 146 75 78 GLY N N 111.1474 0.00105 1 147 76 79 GLY H H 7.9670 0.00021 1 148 76 79 GLY N N 115.1956 0.00105 1 stop_ save_