data_30334 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; H, 13C, and 15N Chemical Shift Assignments and structure of Thioredoxin from Mycobacterium thermoresistibile ATCC 19527 and NCTC 10409 ; _BMRB_accession_number 30334 _BMRB_flat_file_name bmr30334.str _Entry_type original _Submission_date 2017-08-17 _Accession_date 2017-08-17 _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 Tang C. T. . 2 Yang F. Y. . 3 Varani G. V. . 4 'Seattle Structural Genomics Center for Infectious Disease (SSGCID)' SSGCID . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 544 "13C chemical shifts" 443 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-10-20 original BMRB . stop_ _Original_release_date 2017-10-19 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C, and 15N Chemical Shift Assignments and structure of Thioredoxin from Mycobacterium thermoresistibile ATCC 19527 and NCTC 10409 ; _Citation_status 'in preparation' _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tang C. T. . 2 Yang F. Y. . 3 Varani G. V. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Thioredoxin _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 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 12508.391 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 115 _Mol_residue_sequence ; MAHHHHHHMSGTVTVTDSTF KTDVLDSDTPVLVDFWADWC GPCKMVAPVLEEIANEKSGT LKVAKLDVDANPEAARDFQV VSIPTMILFKGGTPVKRIVG AKGKAALLREIEDAL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 HIS 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 MET 10 SER 11 GLY 12 THR 13 VAL 14 THR 15 VAL 16 THR 17 ASP 18 SER 19 THR 20 PHE 21 LYS 22 THR 23 ASP 24 VAL 25 LEU 26 ASP 27 SER 28 ASP 29 THR 30 PRO 31 VAL 32 LEU 33 VAL 34 ASP 35 PHE 36 TRP 37 ALA 38 ASP 39 TRP 40 CYS 41 GLY 42 PRO 43 CYS 44 LYS 45 MET 46 VAL 47 ALA 48 PRO 49 VAL 50 LEU 51 GLU 52 GLU 53 ILE 54 ALA 55 ASN 56 GLU 57 LYS 58 SER 59 GLY 60 THR 61 LEU 62 LYS 63 VAL 64 ALA 65 LYS 66 LEU 67 ASP 68 VAL 69 ASP 70 ALA 71 ASN 72 PRO 73 GLU 74 ALA 75 ALA 76 ARG 77 ASP 78 PHE 79 GLN 80 VAL 81 VAL 82 SER 83 ILE 84 PRO 85 THR 86 MET 87 ILE 88 LEU 89 PHE 90 LYS 91 GLY 92 GLY 93 THR 94 PRO 95 VAL 96 LYS 97 ARG 98 ILE 99 VAL 100 GLY 101 ALA 102 LYS 103 GLY 104 LYS 105 ALA 106 ALA 107 LEU 108 LEU 109 ARG 110 GLU 111 ILE 112 GLU 113 ASP 114 ALA 115 LEU 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 _Strain _Gene_mnemonic _Details $entity_1 'Mycobacterium thermoresistibile' 1078020 Bacteria . Mycobacterium thermoresistibile 'ATCC 19527 / DSM 44167 / CIP 105390 / JCM 6362 / NCTC 10409 / 316' KEK_10718 'Mycobacterium thermoresistibile (strain ATCC 19527 / DSM 44167 / CIP 105390 / JCM 6362 / NCTC 10409 / 316)' 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' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-95% 13C; U-95% 15N] Thioredoxin, 100 mM sodium chloride, 25 mM sodium phosphate, 2 mM DTT, 10 % v/v D20, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D20 10 '% v/v' 'natural abundance' DTT 2 mM 'natural abundance' $entity_1 1 mM '[U-95% 13C; U-95% 15N]' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 mM [U-95% 13C; U-95% 15N] Thioredoxin, 100 mM sodium chloride, 25 mM sodium phosphate, 2 mM DTT, 100 % v/v D2O, 100% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 100 '% v/v' 'natural abundance' DTT 2 mM 'natural abundance' $entity_1 1 mM '[U-95% 13C; U-95% 15N]' 'sodium chloride' 100 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' refinement stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _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_HCCH-TOCSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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 6.0 . pH pressure 1 . Pa 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D HNCO' '3D HNCA' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D H(CCO)NH' 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 7 7 HIS H H 8.310 0.002 . 2 7 7 HIS CA C 52.471 0.080 . 3 7 7 HIS CB C 19.101 0.062 . 4 7 7 HIS N N 124.592 0.061 . 5 8 8 HIS H H 8.266 0.006 . 6 8 8 HIS HA H 4.603 0.000 . 7 8 8 HIS HB2 H 3.047 0.000 . 8 8 8 HIS HB3 H 3.189 0.000 . 9 8 8 HIS CA C 55.933 0.008 . 10 8 8 HIS CB C 29.765 0.005 . 11 8 8 HIS N N 117.222 0.019 . 12 9 9 MET H H 8.458 0.001 . 13 9 9 MET HA H 4.520 0.000 . 14 9 9 MET HB2 H 1.979 0.000 . 15 9 9 MET HB3 H 2.094 0.000 . 16 9 9 MET HG2 H 2.536 0.000 . 17 9 9 MET HG3 H 2.485 0.000 . 18 9 9 MET C C 174.490 0.000 . 19 9 9 MET CA C 55.269 0.000 . 20 9 9 MET CB C 32.896 0.000 . 21 9 9 MET CG C 31.869 0.000 . 22 9 9 MET N N 122.657 0.014 . 23 10 10 SER H H 8.405 0.001 . 24 10 10 SER HA H 4.556 0.000 . 25 10 10 SER HB2 H 3.849 0.000 . 26 10 10 SER HB3 H 3.909 0.000 . 27 10 10 SER C C 175.839 0.000 . 28 10 10 SER CA C 58.223 0.000 . 29 10 10 SER CB C 64.459 0.000 . 30 10 10 SER N N 117.375 0.010 . 31 11 11 GLY H H 8.438 0.008 . 32 11 11 GLY HA2 H 4.029 0.000 . 33 11 11 GLY HA3 H 4.109 0.000 . 34 11 11 GLY C C 173.915 0.000 . 35 11 11 GLY CA C 44.838 0.020 . 36 11 11 GLY N N 109.923 0.033 . 37 12 12 THR H H 8.496 0.003 . 38 12 12 THR HA H 4.509 0.005 . 39 12 12 THR HB H 3.894 0.000 . 40 12 12 THR HG2 H 0.926 0.000 . 41 12 12 THR C C 174.325 0.000 . 42 12 12 THR CA C 61.822 0.000 . 43 12 12 THR CB C 70.642 0.078 . 44 12 12 THR CG2 C 21.308 0.000 . 45 12 12 THR N N 112.833 0.008 . 46 13 13 VAL H H 8.792 0.002 . 47 13 13 VAL HA H 4.604 0.000 . 48 13 13 VAL HB H 2.038 0.000 . 49 13 13 VAL HG1 H 0.869 0.000 . 50 13 13 VAL HG2 H 0.787 0.000 . 51 13 13 VAL C C 174.988 0.000 . 52 13 13 VAL CA C 59.781 0.000 . 53 13 13 VAL CB C 34.381 0.000 . 54 13 13 VAL CG1 C 19.245 0.000 . 55 13 13 VAL CG2 C 21.024 0.000 . 56 13 13 VAL N N 117.852 0.018 . 57 14 14 THR H H 8.795 0.003 . 58 14 14 THR HA H 4.633 0.000 . 59 14 14 THR HB H 4.063 0.000 . 60 14 14 THR HG2 H 1.300 0.000 . 61 14 14 THR C C 175.490 0.000 . 62 14 14 THR CA C 63.380 0.000 . 63 14 14 THR CB C 69.662 0.000 . 64 14 14 THR CG2 C 22.074 0.000 . 65 14 14 THR N N 121.979 0.021 . 66 15 15 VAL H H 8.753 0.002 . 67 15 15 VAL HA H 4.497 0.000 . 68 15 15 VAL HB H 1.775 0.000 . 69 15 15 VAL HG1 H 0.749 0.000 . 70 15 15 VAL HG2 H 0.688 0.000 . 71 15 15 VAL C C 174.187 0.000 . 72 15 15 VAL CA C 59.618 0.000 . 73 15 15 VAL CB C 34.956 0.000 . 74 15 15 VAL CG1 C 21.029 0.000 . 75 15 15 VAL CG2 C 22.184 0.000 . 76 15 15 VAL N N 123.875 0.064 . 77 16 16 THR H H 7.574 0.001 . 78 16 16 THR HA H 4.735 0.000 . 79 16 16 THR HB H 4.813 0.000 . 80 16 16 THR HG2 H 1.198 0.000 . 81 16 16 THR C C 172.441 0.000 . 82 16 16 THR CA C 58.950 0.000 . 83 16 16 THR CB C 73.188 0.000 . 84 16 16 THR CG2 C 21.980 0.000 . 85 16 16 THR N N 111.724 0.025 . 86 17 17 ASP H H 9.112 0.002 . 87 17 17 ASP HA H 4.706 0.000 . 88 17 17 ASP HB2 H 2.654 0.000 . 89 17 17 ASP HB3 H 2.797 0.000 . 90 17 17 ASP C C 175.447 0.000 . 91 17 17 ASP CA C 58.311 0.000 . 92 17 17 ASP CB C 40.844 0.024 . 93 17 17 ASP N N 121.601 0.031 . 94 18 18 SER H H 8.379 0.001 . 95 18 18 SER HA H 4.444 0.000 . 96 18 18 SER HB3 H 3.970 0.000 . 97 18 18 SER C C 179.655 0.000 . 98 18 18 SER CA C 60.748 0.000 . 99 18 18 SER CB C 63.279 0.000 . 100 18 18 SER N N 112.150 0.005 . 101 19 19 THR H H 7.602 0.004 . 102 19 19 THR HA H 4.719 0.000 . 103 19 19 THR HB H 4.626 0.000 . 104 19 19 THR HG2 H 1.122 0.000 . 105 19 19 THR C C 176.230 0.000 . 106 19 19 THR CA C 61.465 0.000 . 107 19 19 THR CB C 69.259 0.000 . 108 19 19 THR CG2 C 21.582 0.000 . 109 19 19 THR N N 111.028 0.008 . 110 20 20 PHE H H 7.810 0.002 . 111 20 20 PHE HA H 3.520 0.000 . 112 20 20 PHE HB2 H 3.191 0.000 . 113 20 20 PHE HB3 H 3.379 0.000 . 114 20 20 PHE HD1 H 6.868 0.000 . 115 20 20 PHE HD2 H 6.868 0.000 . 116 20 20 PHE C C 174.632 0.000 . 117 20 20 PHE CA C 63.373 0.000 . 118 20 20 PHE CB C 40.239 0.000 . 119 20 20 PHE CD1 C 135.850 0.000 . 120 20 20 PHE CD2 C 135.850 0.000 . 121 20 20 PHE N N 125.858 0.009 . 122 21 21 LYS H H 8.915 0.001 . 123 21 21 LYS HA H 3.865 0.000 . 124 21 21 LYS HB3 H 1.992 0.000 . 125 21 21 LYS HG3 H 1.447 0.000 . 126 21 21 LYS HD2 H 2.010 0.000 . 127 21 21 LYS HD3 H 2.128 0.000 . 128 21 21 LYS HE3 H 3.056 0.000 . 129 21 21 LYS C C 177.877 0.000 . 130 21 21 LYS CA C 60.427 0.000 . 131 21 21 LYS CB C 31.792 0.000 . 132 21 21 LYS CG C 25.287 0.000 . 133 21 21 LYS CD C 29.230 0.000 . 134 21 21 LYS CE C 42.300 0.000 . 135 21 21 LYS N N 118.908 0.012 . 136 22 22 THR H H 7.770 0.005 . 137 22 22 THR HA H 4.012 0.000 . 138 22 22 THR HB H 4.016 0.000 . 139 22 22 THR HG2 H 1.233 0.000 . 140 22 22 THR C C 176.809 0.000 . 141 22 22 THR CA C 65.337 0.047 . 142 22 22 THR CB C 69.176 0.015 . 143 22 22 THR CG2 C 21.713 0.000 . 144 22 22 THR N N 111.038 0.002 . 145 23 23 ASP H H 8.619 0.002 . 146 23 23 ASP HA H 4.378 0.000 . 147 23 23 ASP HB2 H 2.182 0.000 . 148 23 23 ASP HB3 H 2.486 0.000 . 149 23 23 ASP C C 176.127 0.000 . 150 23 23 ASP CA C 56.282 0.031 . 151 23 23 ASP CB C 41.559 0.033 . 152 23 23 ASP N N 117.672 0.004 . 153 24 24 VAL H H 7.632 0.001 . 154 24 24 VAL HA H 3.812 0.000 . 155 24 24 VAL HB H 1.002 0.000 . 156 24 24 VAL HG1 H -0.498 0.000 . 157 24 24 VAL HG2 H -0.158 0.000 . 158 24 24 VAL C C 176.686 0.000 . 159 24 24 VAL CA C 63.366 0.000 . 160 24 24 VAL CB C 32.018 0.005 . 161 24 24 VAL CG1 C 20.313 0.000 . 162 24 24 VAL CG2 C 20.435 0.000 . 163 24 24 VAL N N 115.488 0.003 . 164 25 25 LEU H H 7.266 0.001 . 165 25 25 LEU HA H 3.714 0.000 . 166 25 25 LEU HB2 H 1.624 0.000 . 167 25 25 LEU HB3 H 2.277 0.000 . 168 25 25 LEU HG H 1.219 0.000 . 169 25 25 LEU HD1 H 0.803 0.000 . 170 25 25 LEU C C 176.765 0.000 . 171 25 25 LEU CA C 58.393 0.000 . 172 25 25 LEU CB C 39.455 0.000 . 173 25 25 LEU CG C 25.424 0.000 . 174 25 25 LEU CD2 C 22.977 0.000 . 175 25 25 LEU N N 117.924 0.009 . 176 26 26 ASP H H 8.126 0.004 . 177 26 26 ASP HA H 4.621 0.000 . 178 26 26 ASP HB2 H 2.769 0.000 . 179 26 26 ASP HB3 H 2.889 0.000 . 180 26 26 ASP C C 178.372 0.000 . 181 26 26 ASP CA C 53.685 0.000 . 182 26 26 ASP CB C 40.079 0.021 . 183 26 26 ASP N N 115.744 0.008 . 184 27 27 SER H H 6.507 0.002 . 185 27 27 SER HA H 4.193 0.000 . 186 27 27 SER HB2 H 3.561 0.000 . 187 27 27 SER HB3 H 3.778 0.000 . 188 27 27 SER C C 176.167 0.000 . 189 27 27 SER CA C 58.183 0.000 . 190 27 27 SER CB C 64.139 0.030 . 191 27 27 SER N N 111.414 0.006 . 192 28 28 ASP H H 8.973 0.001 . 193 28 28 ASP HA H 4.565 0.000 . 194 28 28 ASP HB2 H 2.745 0.000 . 195 28 28 ASP HB3 H 2.840 0.000 . 196 28 28 ASP C C 176.517 0.000 . 197 28 28 ASP CA C 55.599 0.000 . 198 28 28 ASP CB C 40.525 0.000 . 199 28 28 ASP N N 129.272 0.004 . 200 29 29 THR H H 7.755 0.002 . 201 29 29 THR HA H 4.736 0.000 . 202 29 29 THR HB H 3.895 0.000 . 203 29 29 THR HG2 H 1.187 0.000 . 204 29 29 THR C C 176.322 0.000 . 205 29 29 THR CA C 59.627 0.000 . 206 29 29 THR CB C 70.713 0.000 . 207 29 29 THR CG2 C 20.684 0.000 . 208 29 29 THR N N 115.070 0.000 . 209 30 30 PRO HA H 4.870 0.000 . 210 30 30 PRO HB2 H 1.877 0.000 . 211 30 30 PRO HB3 H 2.215 0.000 . 212 30 30 PRO HG2 H 2.383 0.000 . 213 30 30 PRO HD3 H 3.993 0.000 . 214 30 30 PRO CA C 64.053 0.000 . 215 30 30 PRO CB C 32.403 0.000 . 216 30 30 PRO CG C 28.542 0.000 . 217 30 30 PRO CD C 51.371 0.000 . 218 31 31 VAL H H 8.708 0.002 . 219 31 31 VAL HA H 5.159 0.000 . 220 31 31 VAL HB H 1.947 0.000 . 221 31 31 VAL HG2 H 0.682 0.000 . 222 31 31 VAL C C 174.565 0.000 . 223 31 31 VAL CA C 59.135 0.000 . 224 31 31 VAL CB C 35.746 0.138 . 225 31 31 VAL CG1 C 22.304 0.000 . 226 31 31 VAL CG2 C 22.314 0.000 . 227 31 31 VAL N N 120.535 0.008 . 228 32 32 LEU H H 9.368 0.001 . 229 32 32 LEU HA H 5.095 0.000 . 230 32 32 LEU HB2 H 1.210 0.000 . 231 32 32 LEU HB3 H 2.076 0.000 . 232 32 32 LEU HG H 1.340 0.000 . 233 32 32 LEU HD1 H 0.810 0.000 . 234 32 32 LEU HD2 H 0.728 0.000 . 235 32 32 LEU C C 174.660 0.000 . 236 32 32 LEU CA C 53.006 0.000 . 237 32 32 LEU CB C 44.785 0.000 . 238 32 32 LEU CG C 28.117 0.000 . 239 32 32 LEU CD1 C 24.110 0.000 . 240 32 32 LEU CD2 C 26.153 0.000 . 241 32 32 LEU N N 130.576 0.002 . 242 33 33 VAL H H 9.560 0.002 . 243 33 33 VAL HA H 4.606 0.000 . 244 33 33 VAL HB H 2.222 0.000 . 245 33 33 VAL HG1 H 0.782 0.000 . 246 33 33 VAL HG2 H 0.138 0.000 . 247 33 33 VAL C C 173.975 0.000 . 248 33 33 VAL CA C 61.187 0.086 . 249 33 33 VAL CB C 33.062 0.000 . 250 33 33 VAL CG1 C 22.017 0.000 . 251 33 33 VAL CG2 C 23.996 0.000 . 252 33 33 VAL N N 127.206 0.058 . 253 34 34 ASP H H 9.252 0.002 . 254 34 34 ASP HA H 4.992 0.000 . 255 34 34 ASP HB2 H 2.297 0.000 . 256 34 34 ASP HB3 H 2.927 0.000 . 257 34 34 ASP C C 174.590 0.000 . 258 34 34 ASP CA C 52.247 0.000 . 259 34 34 ASP CB C 39.628 0.000 . 260 34 34 ASP N N 125.720 0.036 . 261 35 35 PHE H H 9.521 0.003 . 262 35 35 PHE HA H 5.373 0.000 . 263 35 35 PHE HB2 H 2.693 0.000 . 264 35 35 PHE HB3 H 3.585 0.000 . 265 35 35 PHE HD1 H 7.374 0.000 . 266 35 35 PHE HD2 H 7.374 0.000 . 267 35 35 PHE C C 173.678 0.000 . 268 35 35 PHE CA C 58.142 0.000 . 269 35 35 PHE CB C 38.516 0.000 . 270 35 35 PHE CD1 C 137.397 0.000 . 271 35 35 PHE CD2 C 137.397 0.000 . 272 35 35 PHE N N 129.001 0.013 . 273 36 36 TRP H H 8.794 0.001 . 274 36 36 TRP HA H 5.202 0.000 . 275 36 36 TRP HB2 H 3.015 0.000 . 276 36 36 TRP HB3 H 3.347 0.000 . 277 36 36 TRP HD1 H 7.270 0.000 . 278 36 36 TRP HE1 H 11.267 0.000 . 279 36 36 TRP C C 173.517 0.000 . 280 36 36 TRP CA C 54.761 0.000 . 281 36 36 TRP CB C 33.216 0.003 . 282 36 36 TRP CD1 C 125.592 0.000 . 283 36 36 TRP N N 122.227 0.015 . 284 36 36 TRP NE1 N 99.402 0.000 . 285 37 37 ALA H H 7.108 0.001 . 286 37 37 ALA HA H 3.562 0.000 . 287 37 37 ALA HB H 0.529 0.000 . 288 37 37 ALA C C 171.499 0.000 . 289 37 37 ALA CA C 51.842 0.000 . 290 37 37 ALA CB C 22.646 0.012 . 291 37 37 ALA N N 117.268 0.005 . 292 38 38 ASP H H 9.207 0.001 . 293 38 38 ASP HA H 4.414 0.000 . 294 38 38 ASP HB2 H 2.560 0.000 . 295 38 38 ASP HB3 H 2.793 0.000 . 296 38 38 ASP C C 178.904 0.000 . 297 38 38 ASP CA C 56.718 0.000 . 298 38 38 ASP CB C 41.903 0.000 . 299 38 38 ASP N N 121.467 0.009 . 300 39 39 TRP H H 6.824 0.004 . 301 39 39 TRP HA H 4.526 0.000 . 302 39 39 TRP HB2 H 3.217 0.000 . 303 39 39 TRP HB3 H 3.643 0.000 . 304 39 39 TRP HD1 H 7.442 0.000 . 305 39 39 TRP HE1 H 10.597 0.000 . 306 39 39 TRP C C 176.206 0.000 . 307 39 39 TRP CA C 54.508 0.000 . 308 39 39 TRP CB C 29.000 0.000 . 309 39 39 TRP CD1 C 130.216 0.000 . 310 39 39 TRP N N 111.781 0.004 . 311 39 39 TRP NE1 N 130.376 0.000 . 312 40 40 CYS H H 6.669 0.000 . 313 40 40 CYS HA H 4.588 0.000 . 314 40 40 CYS HB2 H 1.422 0.000 . 315 40 40 CYS HB3 H 2.446 0.000 . 316 40 40 CYS C C 176.020 0.000 . 317 40 40 CYS CA C 58.049 0.035 . 318 40 40 CYS CB C 26.609 0.001 . 319 40 40 CYS N N 122.214 0.010 . 320 41 41 GLY H H 9.490 0.000 . 321 41 41 GLY HA2 H 4.295 0.000 . 322 41 41 GLY HA3 H 3.981 0.000 . 323 41 41 GLY C C 174.230 0.000 . 324 41 41 GLY CA C 49.199 0.011 . 325 41 41 GLY N N 120.006 0.002 . 326 42 42 PRO HA H 4.412 0.000 . 327 42 42 PRO HB2 H 1.802 0.000 . 328 42 42 PRO HB3 H 2.532 0.000 . 329 42 42 PRO HG2 H 2.282 0.000 . 330 42 42 PRO HD3 H 3.735 0.000 . 331 42 42 PRO CA C 65.804 0.000 . 332 42 42 PRO CB C 32.564 0.000 . 333 42 42 PRO CG C 27.765 0.000 . 334 42 42 PRO CD C 51.897 0.000 . 335 43 43 CYS H H 7.877 0.003 . 336 43 43 CYS HA H 4.116 0.000 . 337 43 43 CYS HB2 H 3.332 0.000 . 338 43 43 CYS HB3 H 3.679 0.000 . 339 43 43 CYS C C 178.585 0.000 . 340 43 43 CYS CA C 63.938 0.000 . 341 43 43 CYS CB C 27.520 0.000 . 342 43 43 CYS N N 113.659 0.034 . 343 44 44 LYS H H 8.027 0.003 . 344 44 44 LYS HA H 4.105 0.000 . 345 44 44 LYS HB2 H 1.951 0.000 . 346 44 44 LYS HB3 H 2.043 0.000 . 347 44 44 LYS HG2 H 1.527 0.000 . 348 44 44 LYS HG3 H 1.625 0.000 . 349 44 44 LYS HD3 H 1.760 0.000 . 350 44 44 LYS HE3 H 3.080 0.000 . 351 44 44 LYS C C 177.369 0.000 . 352 44 44 LYS CA C 58.828 0.000 . 353 44 44 LYS CB C 31.695 0.006 . 354 44 44 LYS CG C 25.509 0.000 . 355 44 44 LYS CD C 28.920 0.000 . 356 44 44 LYS N N 120.079 0.010 . 357 45 45 MET H H 7.443 0.000 . 358 45 45 MET HA H 4.290 0.000 . 359 45 45 MET HB2 H 2.173 0.000 . 360 45 45 MET HG2 H 2.563 0.000 . 361 45 45 MET HG3 H 2.667 0.000 . 362 45 45 MET C C 178.800 0.000 . 363 45 45 MET CA C 57.485 0.024 . 364 45 45 MET CB C 32.033 0.134 . 365 45 45 MET CG C 31.817 0.000 . 366 45 45 MET N N 116.619 0.013 . 367 46 46 VAL H H 7.237 0.002 . 368 46 46 VAL HA H 4.251 0.000 . 369 46 46 VAL HB H 2.092 0.000 . 370 46 46 VAL HG1 H 1.121 0.000 . 371 46 46 VAL HG2 H 1.013 0.000 . 372 46 46 VAL C C 177.996 0.000 . 373 46 46 VAL CA C 62.249 0.000 . 374 46 46 VAL CB C 33.152 0.027 . 375 46 46 VAL CG1 C 20.853 0.000 . 376 46 46 VAL CG2 C 22.100 0.000 . 377 46 46 VAL N N 113.665 0.000 . 378 47 47 ALA H H 7.234 0.001 . 379 47 47 ALA HA H 3.943 0.000 . 380 47 47 ALA HB H 1.361 0.000 . 381 47 47 ALA C C 176.378 0.000 . 382 47 47 ALA CA C 57.434 0.000 . 383 47 47 ALA CB C 15.425 0.000 . 384 47 47 ALA N N 124.108 0.003 . 385 48 48 PRO HA H 4.342 0.000 . 386 48 48 PRO HB2 H 1.945 0.000 . 387 48 48 PRO HB3 H 2.298 0.000 . 388 48 48 PRO HG2 H 2.043 0.000 . 389 48 48 PRO HD2 H 3.775 0.000 . 390 48 48 PRO HD3 H 3.604 0.000 . 391 48 48 PRO CA C 65.870 0.000 . 392 48 48 PRO CB C 30.906 0.000 . 393 48 48 PRO CG C 28.254 0.000 . 394 48 48 PRO CD C 50.534 0.000 . 395 49 49 VAL H H 6.724 0.001 . 396 49 49 VAL HA H 3.728 0.000 . 397 49 49 VAL HB H 2.348 0.000 . 398 49 49 VAL HG1 H 1.151 0.000 . 399 49 49 VAL HG2 H 0.870 0.000 . 400 49 49 VAL C C 179.644 0.000 . 401 49 49 VAL CA C 65.605 0.282 . 402 49 49 VAL CB C 31.619 0.000 . 403 49 49 VAL CG1 C 21.516 0.000 . 404 49 49 VAL CG2 C 22.192 0.000 . 405 49 49 VAL N N 118.747 0.004 . 406 50 50 LEU H H 7.833 0.002 . 407 50 50 LEU HA H 3.835 0.000 . 408 50 50 LEU HB2 H 1.198 0.000 . 409 50 50 LEU HB3 H 1.860 0.000 . 410 50 50 LEU HG H 0.715 0.000 . 411 50 50 LEU HD1 H 0.719 0.000 . 412 50 50 LEU HD2 H 0.690 0.000 . 413 50 50 LEU C C 178.111 0.000 . 414 50 50 LEU CA C 57.650 0.000 . 415 50 50 LEU CB C 41.051 0.009 . 416 50 50 LEU CG C 27.024 0.000 . 417 50 50 LEU CD1 C 26.513 0.000 . 418 50 50 LEU CD2 C 22.500 0.000 . 419 50 50 LEU N N 118.469 0.007 . 420 51 51 GLU H H 7.379 0.002 . 421 51 51 GLU HA H 3.960 0.000 . 422 51 51 GLU HB2 H 2.145 0.000 . 423 51 51 GLU HB3 H 2.016 0.000 . 424 51 51 GLU HG3 H 2.330 0.000 . 425 51 51 GLU C C 178.711 0.000 . 426 51 51 GLU CA C 58.888 0.000 . 427 51 51 GLU CB C 28.512 0.028 . 428 51 51 GLU CG C 34.895 0.000 . 429 51 51 GLU N N 116.953 0.012 . 430 52 52 GLU H H 7.475 0.001 . 431 52 52 GLU HA H 4.116 0.000 . 432 52 52 GLU HB2 H 2.235 0.000 . 433 52 52 GLU HB3 H 2.031 0.000 . 434 52 52 GLU HG2 H 2.176 0.000 . 435 52 52 GLU HG3 H 2.567 0.000 . 436 52 52 GLU C C 178.702 0.000 . 437 52 52 GLU CA C 60.302 0.000 . 438 52 52 GLU CB C 29.799 0.010 . 439 52 52 GLU CG C 36.668 0.000 . 440 52 52 GLU N N 118.413 0.009 . 441 53 53 ILE H H 8.257 0.003 . 442 53 53 ILE HA H 3.458 0.000 . 443 53 53 ILE HB H 1.747 0.000 . 444 53 53 ILE HG12 H 0.853 0.000 . 445 53 53 ILE HG13 H 1.888 0.000 . 446 53 53 ILE HG2 H 0.605 0.000 . 447 53 53 ILE HD1 H 0.715 0.000 . 448 53 53 ILE C C 179.497 0.000 . 449 53 53 ILE CA C 66.000 0.000 . 450 53 53 ILE CB C 37.984 0.001 . 451 53 53 ILE CG1 C 29.570 0.000 . 452 53 53 ILE CG2 C 16.402 0.000 . 453 53 53 ILE CD1 C 14.493 0.000 . 454 53 53 ILE N N 118.934 0.008 . 455 54 54 ALA H H 8.462 0.001 . 456 54 54 ALA HA H 3.788 0.000 . 457 54 54 ALA HB H 1.294 0.000 . 458 54 54 ALA C C 176.783 0.000 . 459 54 54 ALA CA C 54.934 0.064 . 460 54 54 ALA CB C 17.838 0.016 . 461 54 54 ALA N N 120.687 0.011 . 462 55 55 ASN H H 7.664 0.001 . 463 55 55 ASN HA H 4.558 0.000 . 464 55 55 ASN HB2 H 2.889 0.000 . 465 55 55 ASN HB3 H 2.989 0.000 . 466 55 55 ASN HD21 H 7.029 0.000 . 467 55 55 ASN HD22 H 7.665 0.000 . 468 55 55 ASN C C 180.026 0.000 . 469 55 55 ASN CA C 56.120 0.000 . 470 55 55 ASN CB C 39.312 0.000 . 471 55 55 ASN CG C 175.965 0.000 . 472 55 55 ASN N N 114.563 0.005 . 473 55 55 ASN ND2 N 113.174 0.010 . 474 56 56 GLU H H 8.555 0.002 . 475 56 56 GLU HA H 4.080 0.000 . 476 56 56 GLU HB2 H 2.071 0.000 . 477 56 56 GLU HG2 H 2.287 0.000 . 478 56 56 GLU HG3 H 2.510 0.000 . 479 56 56 GLU C C 178.013 0.000 . 480 56 56 GLU CA C 58.936 0.000 . 481 56 56 GLU CB C 29.912 0.000 . 482 56 56 GLU CG C 36.497 0.000 . 483 56 56 GLU N N 120.289 0.018 . 484 57 57 LYS H H 8.219 0.001 . 485 57 57 LYS HA H 4.693 0.000 . 486 57 57 LYS HB2 H 1.678 0.000 . 487 57 57 LYS HB3 H 2.068 0.000 . 488 57 57 LYS HG2 H 1.432 0.000 . 489 57 57 LYS HG3 H 1.163 0.000 . 490 57 57 LYS HD3 H 1.626 0.000 . 491 57 57 LYS HE3 H 2.804 0.000 . 492 57 57 LYS C C 178.651 0.000 . 493 57 57 LYS CA C 53.324 0.000 . 494 57 57 LYS CB C 31.152 0.001 . 495 57 57 LYS CG C 24.667 0.000 . 496 57 57 LYS CD C 28.028 0.000 . 497 57 57 LYS CE C 41.565 0.000 . 498 57 57 LYS N N 114.755 0.008 . 499 58 58 SER H H 7.060 0.001 . 500 58 58 SER HA H 4.308 0.000 . 501 58 58 SER HB2 H 4.031 0.000 . 502 58 58 SER HB3 H 4.142 0.000 . 503 58 58 SER C C 175.803 0.000 . 504 58 58 SER CA C 60.390 0.015 . 505 58 58 SER CB C 63.198 0.013 . 506 58 58 SER N N 115.801 0.001 . 507 59 59 GLY H H 9.207 0.001 . 508 59 59 GLY HA2 H 3.719 0.000 . 509 59 59 GLY HA3 H 4.363 0.000 . 510 59 59 GLY C C 176.067 0.000 . 511 59 59 GLY CA C 45.450 0.002 . 512 59 59 GLY N N 115.526 0.004 . 513 60 60 THR H H 8.115 0.001 . 514 60 60 THR HA H 4.482 0.000 . 515 60 60 THR HB H 4.192 0.000 . 516 60 60 THR HG2 H 1.186 0.000 . 517 60 60 THR C C 174.531 0.000 . 518 60 60 THR CA C 62.390 0.000 . 519 60 60 THR CB C 70.470 0.000 . 520 60 60 THR CG2 C 21.968 0.000 . 521 60 60 THR N N 111.915 0.003 . 522 61 61 LEU H H 7.710 0.002 . 523 61 61 LEU HA H 4.586 0.000 . 524 61 61 LEU HB2 H 1.238 0.000 . 525 61 61 LEU HB3 H 1.585 0.000 . 526 61 61 LEU HG H 0.580 0.000 . 527 61 61 LEU HD1 H 0.771 0.000 . 528 61 61 LEU C C 172.943 0.000 . 529 61 61 LEU CA C 54.333 0.055 . 530 61 61 LEU CB C 46.367 0.032 . 531 61 61 LEU CG C 26.795 0.000 . 532 61 61 LEU CD2 C 23.975 0.000 . 533 61 61 LEU N N 121.034 0.000 . 534 62 62 LYS H H 8.574 0.000 . 535 62 62 LYS HA H 4.462 0.000 . 536 62 62 LYS HB2 H 1.654 0.000 . 537 62 62 LYS HB3 H 1.707 0.000 . 538 62 62 LYS HG2 H 1.158 0.000 . 539 62 62 LYS HG3 H 1.530 0.000 . 540 62 62 LYS HD3 H 1.635 0.000 . 541 62 62 LYS HE3 H 2.822 0.000 . 542 62 62 LYS C C 174.275 0.000 . 543 62 62 LYS CA C 55.063 0.000 . 544 62 62 LYS CB C 34.378 0.000 . 545 62 62 LYS CG C 24.911 0.000 . 546 62 62 LYS CD C 29.272 0.000 . 547 62 62 LYS CE C 42.110 0.000 . 548 62 62 LYS N N 128.036 0.002 . 549 63 63 VAL H H 9.280 0.001 . 550 63 63 VAL HA H 4.858 0.000 . 551 63 63 VAL HB H 1.846 0.000 . 552 63 63 VAL HG1 H 0.833 0.000 . 553 63 63 VAL HG2 H 0.746 0.000 . 554 63 63 VAL C C 174.101 0.000 . 555 63 63 VAL CA C 61.505 0.024 . 556 63 63 VAL CB C 32.495 0.028 . 557 63 63 VAL CG1 C 20.827 0.000 . 558 63 63 VAL CG2 C 22.511 0.000 . 559 63 63 VAL N N 127.011 0.002 . 560 64 64 ALA H H 9.336 0.002 . 561 64 64 ALA HA H 5.537 0.000 . 562 64 64 ALA HB H 0.925 0.000 . 563 64 64 ALA C C 173.076 0.000 . 564 64 64 ALA CA C 48.618 0.061 . 565 64 64 ALA CB C 23.937 0.000 . 566 64 64 ALA N N 129.528 0.006 . 567 65 65 LYS H H 8.872 0.000 . 568 65 65 LYS HA H 5.031 0.000 . 569 65 65 LYS HB3 H 1.776 0.000 . 570 65 65 LYS HG2 H 1.193 0.000 . 571 65 65 LYS HG3 H 1.398 0.000 . 572 65 65 LYS HD2 H 1.436 0.000 . 573 65 65 LYS HD3 H 1.619 0.000 . 574 65 65 LYS HE3 H 2.739 0.000 . 575 65 65 LYS C C 175.596 0.000 . 576 65 65 LYS CA C 55.129 0.000 . 577 65 65 LYS CB C 34.837 0.000 . 578 65 65 LYS CG C 24.161 0.000 . 579 65 65 LYS CD C 28.145 0.000 . 580 65 65 LYS N N 119.196 0.010 . 581 66 66 LEU H H 8.989 0.001 . 582 66 66 LEU HA H 4.745 0.000 . 583 66 66 LEU HB2 H 0.835 0.000 . 584 66 66 LEU HB3 H 1.248 0.000 . 585 66 66 LEU HG H 0.931 0.000 . 586 66 66 LEU C C 173.756 0.000 . 587 66 66 LEU CA C 53.323 0.000 . 588 66 66 LEU CB C 44.652 0.037 . 589 66 66 LEU CG C 25.203 0.000 . 590 66 66 LEU N N 125.596 0.005 . 591 67 67 ASP H H 8.715 0.001 . 592 67 67 ASP HA H 3.860 0.000 . 593 67 67 ASP HB3 H 2.444 0.000 . 594 67 67 ASP C C 173.226 0.000 . 595 67 67 ASP CA C 52.030 0.000 . 596 67 67 ASP CB C 40.308 0.011 . 597 67 67 ASP N N 126.840 0.011 . 598 68 68 VAL H H 9.120 0.002 . 599 68 68 VAL HA H 3.852 0.000 . 600 68 68 VAL HB H 2.186 0.000 . 601 68 68 VAL HG1 H 1.197 0.000 . 602 68 68 VAL HG2 H 0.884 0.000 . 603 68 68 VAL C C 178.952 0.000 . 604 68 68 VAL CA C 64.186 0.000 . 605 68 68 VAL CB C 31.103 0.000 . 606 68 68 VAL CG1 C 23.570 0.021 . 607 68 68 VAL CG2 C 18.884 0.000 . 608 68 68 VAL N N 124.404 0.007 . 609 69 69 ASP H H 7.976 0.001 . 610 69 69 ASP HA H 4.519 0.000 . 611 69 69 ASP HB2 H 2.665 0.000 . 612 69 69 ASP HB3 H 2.825 0.000 . 613 69 69 ASP C C 176.934 0.000 . 614 69 69 ASP CA C 56.598 0.000 . 615 69 69 ASP CB C 40.422 0.000 . 616 69 69 ASP N N 120.723 0.006 . 617 70 70 ALA H H 6.741 0.001 . 618 70 70 ALA HA H 4.439 0.007 . 619 70 70 ALA HB H 1.395 0.008 . 620 70 70 ALA C C 177.559 0.000 . 621 70 70 ALA CA C 51.613 0.061 . 622 70 70 ALA CB C 20.871 0.082 . 623 70 70 ALA N N 119.223 0.002 . 624 71 71 ASN H H 7.254 0.004 . 625 71 71 ASN HA H 5.311 0.013 . 626 71 71 ASN HB2 H 2.777 0.000 . 627 71 71 ASN HB3 H 2.640 0.000 . 628 71 71 ASN HD21 H 8.292 0.000 . 629 71 71 ASN HD22 H 7.255 0.000 . 630 71 71 ASN C C 176.849 0.000 . 631 71 71 ASN CA C 51.785 0.000 . 632 71 71 ASN CB C 41.007 0.000 . 633 71 71 ASN N N 116.263 0.018 . 634 71 71 ASN ND2 N 120.822 0.004 . 635 72 72 PRO HA H 4.455 0.000 . 636 72 72 PRO HB2 H 1.946 0.010 . 637 72 72 PRO HB3 H 2.379 0.003 . 638 72 72 PRO HG2 H 2.032 0.000 . 639 72 72 PRO HD2 H 3.307 0.000 . 640 72 72 PRO HD3 H 3.822 0.000 . 641 72 72 PRO CA C 63.890 0.000 . 642 72 72 PRO CB C 32.705 0.000 . 643 72 72 PRO CG C 27.004 0.000 . 644 72 72 PRO CD C 49.984 0.000 . 645 73 73 GLU H H 9.869 0.002 . 646 73 73 GLU HA H 3.944 0.000 . 647 73 73 GLU HB2 H 1.943 0.000 . 648 73 73 GLU HB3 H 1.879 0.000 . 649 73 73 GLU HG2 H 2.145 0.000 . 650 73 73 GLU HG3 H 2.349 0.000 . 651 73 73 GLU C C 180.578 0.000 . 652 73 73 GLU CA C 60.133 0.002 . 653 73 73 GLU CB C 28.036 0.006 . 654 73 73 GLU CG C 36.442 0.000 . 655 73 73 GLU N N 123.774 0.012 . 656 74 74 ALA H H 9.917 0.001 . 657 74 74 ALA HA H 3.996 0.000 . 658 74 74 ALA HB H 0.993 0.000 . 659 74 74 ALA C C 178.641 0.000 . 660 74 74 ALA CA C 54.915 0.060 . 661 74 74 ALA CB C 17.803 0.018 . 662 74 74 ALA N N 124.478 0.007 . 663 75 75 ALA H H 6.876 0.001 . 664 75 75 ALA HA H 3.879 0.000 . 665 75 75 ALA HB H 1.488 0.000 . 666 75 75 ALA C C 179.958 0.000 . 667 75 75 ALA CA C 54.984 0.000 . 668 75 75 ALA CB C 18.144 0.000 . 669 75 75 ALA N N 115.081 0.003 . 670 76 76 ARG H H 7.730 0.001 . 671 76 76 ARG HA H 4.089 0.000 . 672 76 76 ARG HB2 H 2.036 0.000 . 673 76 76 ARG HB3 H 1.936 0.000 . 674 76 76 ARG HG2 H 1.704 0.000 . 675 76 76 ARG HG3 H 1.481 0.000 . 676 76 76 ARG HD2 H 3.193 0.000 . 677 76 76 ARG HE H 7.150 0.000 . 678 76 76 ARG C C 178.535 0.000 . 679 76 76 ARG CA C 58.948 0.010 . 680 76 76 ARG CB C 29.840 0.017 . 681 76 76 ARG CG C 26.840 0.000 . 682 76 76 ARG CD C 43.356 0.000 . 683 76 76 ARG N N 118.266 0.003 . 684 76 76 ARG NE N 120.646 0.000 . 685 77 77 ASP H H 9.027 0.003 . 686 77 77 ASP HA H 4.106 0.000 . 687 77 77 ASP HB2 H 1.887 0.000 . 688 77 77 ASP HB3 H 2.424 0.000 . 689 77 77 ASP C C 180.869 0.000 . 690 77 77 ASP CA C 56.897 0.000 . 691 77 77 ASP CB C 39.531 0.000 . 692 77 77 ASP N N 122.357 0.002 . 693 78 78 PHE H H 7.344 0.002 . 694 78 78 PHE HA H 4.590 0.000 . 695 78 78 PHE HB2 H 2.338 0.000 . 696 78 78 PHE HB3 H 3.254 0.000 . 697 78 78 PHE HD1 H 7.485 0.000 . 698 78 78 PHE HD2 H 7.485 0.000 . 699 78 78 PHE C C 177.464 0.000 . 700 78 78 PHE CA C 58.447 0.000 . 701 78 78 PHE CB C 37.637 0.004 . 702 78 78 PHE CD1 C 135.540 0.000 . 703 78 78 PHE CD2 C 135.540 0.000 . 704 78 78 PHE N N 113.348 0.002 . 705 79 79 GLN H H 7.784 0.008 . 706 79 79 GLN HA H 3.836 0.000 . 707 79 79 GLN HB2 H 2.062 0.000 . 708 79 79 GLN HB3 H 2.154 0.000 . 709 79 79 GLN HG2 H 2.172 0.000 . 710 79 79 GLN HG3 H 2.302 0.000 . 711 79 79 GLN HE21 H 6.657 0.000 . 712 79 79 GLN HE22 H 7.488 0.000 . 713 79 79 GLN C C 173.522 0.000 . 714 79 79 GLN CA C 56.503 0.017 . 715 79 79 GLN CB C 25.993 0.024 . 716 79 79 GLN CG C 34.207 0.000 . 717 79 79 GLN CD C 180.980 0.000 . 718 79 79 GLN N N 116.833 0.005 . 719 79 79 GLN NE2 N 112.392 0.001 . 720 80 80 VAL H H 8.554 0.001 . 721 80 80 VAL HA H 3.769 0.000 . 722 80 80 VAL HB H 1.756 0.000 . 723 80 80 VAL HG1 H 0.703 0.000 . 724 80 80 VAL HG2 H -0.021 0.000 . 725 80 80 VAL C C 174.982 0.000 . 726 80 80 VAL CA C 63.892 0.052 . 727 80 80 VAL CB C 29.995 0.034 . 728 80 80 VAL CG1 C 20.843 0.000 . 729 80 80 VAL CG2 C 21.585 0.000 . 730 80 80 VAL N N 120.679 0.005 . 731 81 81 VAL H H 8.163 0.002 . 732 81 81 VAL HA H 4.341 0.000 . 733 81 81 VAL HB H 2.202 0.000 . 734 81 81 VAL HG1 H 0.846 0.000 . 735 81 81 VAL HG2 H 0.847 0.000 . 736 81 81 VAL C C 175.734 0.000 . 737 81 81 VAL CA C 61.853 0.080 . 738 81 81 VAL CB C 33.007 0.074 . 739 81 81 VAL CG1 C 18.909 0.000 . 740 81 81 VAL CG2 C 21.051 0.000 . 741 81 81 VAL N N 123.569 0.045 . 742 82 82 SER H H 7.943 0.000 . 743 82 82 SER HA H 4.745 0.000 . 744 82 82 SER HB3 H 3.699 0.000 . 745 82 82 SER C C 175.409 0.000 . 746 82 82 SER CA C 57.056 0.000 . 747 82 82 SER CB C 64.856 0.143 . 748 82 82 SER N N 117.279 0.029 . 749 83 83 ILE H H 8.484 0.002 . 750 83 83 ILE HA H 3.843 0.000 . 751 83 83 ILE HB H 1.871 0.000 . 752 83 83 ILE C C 172.156 0.000 . 753 83 83 ILE CA C 57.119 0.000 . 754 83 83 ILE CB C 40.435 0.000 . 755 83 83 ILE N N 120.723 0.023 . 756 84 84 PRO HA H 5.196 0.000 . 757 84 84 PRO HB2 H 2.067 0.000 . 758 84 84 PRO HB3 H 2.724 0.000 . 759 84 84 PRO HG2 H 1.784 0.000 . 760 84 84 PRO HD3 H 3.604 0.000 . 761 84 84 PRO CA C 63.313 0.010 . 762 84 84 PRO CB C 34.723 0.022 . 763 84 84 PRO CG C 24.680 0.000 . 764 84 84 PRO CD C 50.652 0.000 . 765 85 85 THR H H 8.257 0.001 . 766 85 85 THR HA H 5.086 0.000 . 767 85 85 THR HB H 3.960 0.000 . 768 85 85 THR HG2 H 1.119 0.000 . 769 85 85 THR C C 177.152 0.000 . 770 85 85 THR CA C 63.453 0.003 . 771 85 85 THR CB C 72.943 0.000 . 772 85 85 THR CG2 C 21.235 0.000 . 773 85 85 THR N N 119.484 0.006 . 774 86 86 MET H H 9.891 0.002 . 775 86 86 MET HA H 6.197 0.000 . 776 86 86 MET HB2 H 2.064 0.000 . 777 86 86 MET HB3 H 1.815 0.000 . 778 86 86 MET HG3 H 2.551 0.000 . 779 86 86 MET C C 172.243 0.000 . 780 86 86 MET CA C 53.532 0.079 . 781 86 86 MET CB C 36.223 0.016 . 782 86 86 MET CG C 32.701 0.000 . 783 86 86 MET N N 126.483 0.005 . 784 87 87 ILE H H 9.127 0.002 . 785 87 87 ILE HA H 4.978 0.000 . 786 87 87 ILE HB H 1.755 0.000 . 787 87 87 ILE HG12 H 1.266 0.000 . 788 87 87 ILE HG2 H 0.138 0.000 . 789 87 87 ILE HD1 H 0.709 0.000 . 790 87 87 ILE C C 174.786 0.000 . 791 87 87 ILE CA C 60.108 0.005 . 792 87 87 ILE CB C 41.599 0.000 . 793 87 87 ILE CG1 C 28.719 0.000 . 794 87 87 ILE CG2 C 17.645 0.000 . 795 87 87 ILE CD1 C 13.681 0.000 . 796 87 87 ILE N N 121.429 0.009 . 797 88 88 LEU H H 8.732 0.001 . 798 88 88 LEU HA H 5.189 0.000 . 799 88 88 LEU HB2 H 1.001 0.000 . 800 88 88 LEU HB3 H 1.875 0.000 . 801 88 88 LEU HG H 1.343 0.000 . 802 88 88 LEU HD1 H 0.834 0.000 . 803 88 88 LEU C C 174.401 0.000 . 804 88 88 LEU CA C 53.266 0.062 . 805 88 88 LEU CB C 44.870 0.079 . 806 88 88 LEU CD2 C 26.737 0.000 . 807 88 88 LEU N N 129.534 0.002 . 808 89 89 PHE H H 9.999 0.006 . 809 89 89 PHE HA H 5.089 0.000 . 810 89 89 PHE HB2 H 2.874 0.000 . 811 89 89 PHE HB3 H 2.819 0.000 . 812 89 89 PHE HD1 H 6.815 0.000 . 813 89 89 PHE HD2 H 6.815 0.000 . 814 89 89 PHE C C 174.116 0.000 . 815 89 89 PHE CA C 57.315 0.007 . 816 89 89 PHE CB C 41.607 0.025 . 817 89 89 PHE CD1 C 136.148 0.000 . 818 89 89 PHE CD2 C 136.148 0.000 . 819 89 89 PHE N N 128.101 0.015 . 820 90 90 LYS H H 8.572 0.002 . 821 90 90 LYS HA H 4.686 0.000 . 822 90 90 LYS HB2 H 1.561 0.000 . 823 90 90 LYS HB3 H 1.865 0.000 . 824 90 90 LYS HG2 H 1.354 0.000 . 825 90 90 LYS HG3 H 1.435 0.000 . 826 90 90 LYS HD2 H 1.735 0.000 . 827 90 90 LYS HD3 H 1.822 0.000 . 828 90 90 LYS HE3 H 3.034 0.000 . 829 90 90 LYS C C 175.314 0.000 . 830 90 90 LYS CA C 55.894 0.001 . 831 90 90 LYS CB C 36.140 0.001 . 832 90 90 LYS CG C 25.258 0.000 . 833 90 90 LYS CD C 29.775 0.000 . 834 90 90 LYS CE C 41.957 0.000 . 835 90 90 LYS N N 119.693 0.016 . 836 91 91 GLY H H 9.401 0.002 . 837 91 91 GLY HA2 H 3.904 0.000 . 838 91 91 GLY HA3 H 4.154 0.000 . 839 91 91 GLY C C 177.363 0.000 . 840 91 91 GLY CA C 47.321 0.026 . 841 91 91 GLY N N 118.014 0.018 . 842 92 92 GLY H H 9.195 0.001 . 843 92 92 GLY HA2 H 3.870 0.000 . 844 92 92 GLY HA3 H 4.480 0.000 . 845 92 92 GLY C C 176.236 0.000 . 846 92 92 GLY CA C 45.830 0.061 . 847 92 92 GLY N N 105.971 0.002 . 848 93 93 THR H H 7.804 0.001 . 849 93 93 THR HA H 5.143 0.000 . 850 93 93 THR HB H 4.148 0.000 . 851 93 93 THR HG2 H 1.277 0.000 . 852 93 93 THR C C 173.596 0.000 . 853 93 93 THR CA C 59.063 0.000 . 854 93 93 THR CB C 71.872 0.000 . 855 93 93 THR CG2 C 20.890 0.000 . 856 93 93 THR N N 115.824 0.009 . 857 94 94 PRO HA H 4.046 0.000 . 858 94 94 PRO HB2 H 1.341 0.000 . 859 94 94 PRO HB3 H 1.720 0.000 . 860 94 94 PRO HG2 H 2.403 0.000 . 861 94 94 PRO HG3 H 1.990 0.000 . 862 94 94 PRO HD3 H 4.036 0.000 . 863 94 94 PRO CA C 62.294 0.000 . 864 94 94 PRO CB C 31.182 0.000 . 865 94 94 PRO CG C 27.714 0.000 . 866 94 94 PRO CD C 51.305 0.000 . 867 95 95 VAL H H 9.163 0.002 . 868 95 95 VAL HA H 4.438 0.000 . 869 95 95 VAL HB H 2.296 0.000 . 870 95 95 VAL HG1 H 1.042 0.000 . 871 95 95 VAL HG2 H 0.855 0.000 . 872 95 95 VAL C C 176.832 0.000 . 873 95 95 VAL CA C 61.943 0.032 . 874 95 95 VAL CB C 33.284 0.001 . 875 95 95 VAL CG1 C 19.915 0.000 . 876 95 95 VAL CG2 C 22.128 0.000 . 877 95 95 VAL N N 120.415 0.033 . 878 96 96 LYS H H 7.236 0.003 . 879 96 96 LYS HA H 4.563 0.000 . 880 96 96 LYS HB2 H 1.595 0.000 . 881 96 96 LYS HB3 H 1.815 0.000 . 882 96 96 LYS HG3 H 1.340 0.000 . 883 96 96 LYS HD3 H 1.779 0.000 . 884 96 96 LYS HE3 H 3.043 0.000 . 885 96 96 LYS C C 176.017 0.000 . 886 96 96 LYS CA C 55.477 0.000 . 887 96 96 LYS CB C 36.183 0.000 . 888 96 96 LYS CG C 25.028 0.000 . 889 96 96 LYS CD C 28.683 0.000 . 890 96 96 LYS CE C 42.162 0.000 . 891 96 96 LYS N N 118.750 0.014 . 892 97 97 ARG H H 8.813 0.001 . 893 97 97 ARG HA H 4.954 0.000 . 894 97 97 ARG HB2 H 1.685 0.000 . 895 97 97 ARG HG2 H 1.322 0.000 . 896 97 97 ARG HG3 H 1.399 0.000 . 897 97 97 ARG HD2 H 3.213 0.000 . 898 97 97 ARG HE H 7.407 0.000 . 899 97 97 ARG C C 173.182 0.000 . 900 97 97 ARG CA C 55.189 0.108 . 901 97 97 ARG CB C 33.109 0.006 . 902 97 97 ARG CG C 28.137 0.000 . 903 97 97 ARG CD C 43.287 0.000 . 904 97 97 ARG N N 125.896 0.008 . 905 97 97 ARG NE N 119.880 0.000 . 906 98 98 ILE H H 9.563 0.002 . 907 98 98 ILE HA H 4.329 0.000 . 908 98 98 ILE HB H 1.843 0.000 . 909 98 98 ILE HG12 H 1.369 0.000 . 910 98 98 ILE HG13 H 1.004 0.000 . 911 98 98 ILE HG2 H 0.847 0.000 . 912 98 98 ILE HD1 H 0.691 0.000 . 913 98 98 ILE C C 174.315 0.000 . 914 98 98 ILE CA C 60.828 0.040 . 915 98 98 ILE CB C 40.823 0.004 . 916 98 98 ILE CG1 C 27.637 0.000 . 917 98 98 ILE CG2 C 18.451 0.000 . 918 98 98 ILE CD1 C 14.719 0.000 . 919 98 98 ILE N N 127.696 0.048 . 920 99 99 VAL H H 8.952 0.001 . 921 99 99 VAL HA H 4.539 0.000 . 922 99 99 VAL HB H 2.009 0.000 . 923 99 99 VAL HG1 H 0.920 0.000 . 924 99 99 VAL HG2 H 0.971 0.000 . 925 99 99 VAL C C 174.409 0.000 . 926 99 99 VAL CA C 62.345 0.014 . 927 99 99 VAL CB C 33.446 0.013 . 928 99 99 VAL CG1 C 21.347 0.000 . 929 99 99 VAL CG2 C 20.835 0.000 . 930 99 99 VAL N N 128.048 0.012 . 931 100 100 GLY H H 8.079 0.000 . 932 100 100 GLY HA2 H 3.578 0.000 . 933 100 100 GLY HA3 H 4.414 0.000 . 934 100 100 GLY C C 176.099 0.000 . 935 100 100 GLY CA C 43.509 0.003 . 936 100 100 GLY N N 114.199 0.007 . 937 101 101 ALA H H 8.383 0.002 . 938 101 101 ALA HA H 4.004 0.000 . 939 101 101 ALA HB H 1.309 0.000 . 940 101 101 ALA C C 171.806 0.000 . 941 101 101 ALA CA C 52.417 0.001 . 942 101 101 ALA CB C 19.009 0.002 . 943 101 101 ALA N N 119.826 0.004 . 944 102 102 LYS H H 6.941 0.005 . 945 102 102 LYS HA H 4.543 0.000 . 946 102 102 LYS HB2 H 1.480 0.000 . 947 102 102 LYS HB3 H 1.868 0.000 . 948 102 102 LYS HG3 H 1.276 0.000 . 949 102 102 LYS HD2 H 1.429 0.000 . 950 102 102 LYS HD3 H 1.586 0.000 . 951 102 102 LYS HE2 H 2.875 0.000 . 952 102 102 LYS HE3 H 2.804 0.002 . 953 102 102 LYS C C 176.903 0.000 . 954 102 102 LYS CA C 54.373 0.064 . 955 102 102 LYS CB C 36.796 0.025 . 956 102 102 LYS CG C 24.780 0.000 . 957 102 102 LYS CD C 28.540 0.000 . 958 102 102 LYS CE C 41.592 0.000 . 959 102 102 LYS N N 119.777 0.013 . 960 103 103 GLY H H 8.298 0.001 . 961 103 103 GLY HA2 H 3.861 0.000 . 962 103 103 GLY HA3 H 4.149 0.000 . 963 103 103 GLY C C 175.502 0.000 . 964 103 103 GLY CA C 43.961 0.067 . 965 103 103 GLY N N 105.901 0.008 . 966 104 104 LYS H H 8.647 0.002 . 967 104 104 LYS HA H 3.545 0.000 . 968 104 104 LYS HB2 H 1.810 0.000 . 969 104 104 LYS HB3 H 1.894 0.000 . 970 104 104 LYS HG2 H 1.163 0.002 . 971 104 104 LYS HG3 H 1.343 0.000 . 972 104 104 LYS HD2 H 1.733 0.000 . 973 104 104 LYS HD3 H 1.673 0.000 . 974 104 104 LYS HE2 H 2.875 0.000 . 975 104 104 LYS HE3 H 2.670 0.000 . 976 104 104 LYS C C 173.147 0.000 . 977 104 104 LYS CA C 61.216 0.005 . 978 104 104 LYS CB C 32.847 0.032 . 979 104 104 LYS CG C 25.271 0.000 . 980 104 104 LYS CD C 29.689 0.000 . 981 104 104 LYS CE C 41.621 0.000 . 982 104 104 LYS N N 119.027 0.010 . 983 105 105 ALA H H 8.471 0.001 . 984 105 105 ALA HA H 4.017 0.000 . 985 105 105 ALA HB H 1.408 0.000 . 986 105 105 ALA C C 177.305 0.000 . 987 105 105 ALA CA C 55.313 0.130 . 988 105 105 ALA CB C 17.677 0.007 . 989 105 105 ALA N N 118.592 0.010 . 990 106 106 ALA H H 7.945 0.001 . 991 106 106 ALA HA H 4.068 0.000 . 992 106 106 ALA HB H 1.442 0.000 . 993 106 106 ALA C C 180.714 0.000 . 994 106 106 ALA CA C 54.667 0.049 . 995 106 106 ALA CB C 18.588 0.009 . 996 106 106 ALA N N 120.642 0.039 . 997 107 107 LEU H H 8.428 0.001 . 998 107 107 LEU HA H 3.878 0.000 . 999 107 107 LEU HB2 H 1.429 0.000 . 1000 107 107 LEU HB3 H 1.595 0.000 . 1001 107 107 LEU HG H 1.498 0.000 . 1002 107 107 LEU HD1 H 0.771 0.000 . 1003 107 107 LEU HD2 H 0.720 0.000 . 1004 107 107 LEU C C 180.221 0.000 . 1005 107 107 LEU CA C 58.189 0.061 . 1006 107 107 LEU CB C 42.224 0.006 . 1007 107 107 LEU CG C 27.224 0.000 . 1008 107 107 LEU CD1 C 25.064 0.000 . 1009 107 107 LEU CD2 C 24.746 0.000 . 1010 107 107 LEU N N 119.756 0.005 . 1011 108 108 LEU H H 8.602 0.002 . 1012 108 108 LEU HA H 3.871 0.000 . 1013 108 108 LEU HB2 H 1.466 0.000 . 1014 108 108 LEU HB3 H 1.820 0.000 . 1015 108 108 LEU HG H 1.619 0.000 . 1016 108 108 LEU HD1 H 0.804 0.000 . 1017 108 108 LEU HD2 H 0.855 0.000 . 1018 108 108 LEU C C 178.805 0.000 . 1019 108 108 LEU CA C 58.182 0.000 . 1020 108 108 LEU CB C 41.485 0.000 . 1021 108 108 LEU CG C 27.042 0.000 . 1022 108 108 LEU CD1 C 25.752 0.000 . 1023 108 108 LEU CD2 C 23.352 0.000 . 1024 108 108 LEU N N 117.475 0.009 . 1025 109 109 ARG H H 7.704 0.002 . 1026 109 109 ARG HA H 4.066 0.000 . 1027 109 109 ARG HB2 H 1.937 0.000 . 1028 109 109 ARG HG3 H 1.698 0.000 . 1029 109 109 ARG HD2 H 3.229 0.000 . 1030 109 109 ARG HE H 7.372 0.000 . 1031 109 109 ARG C C 178.844 0.000 . 1032 109 109 ARG CA C 58.995 0.000 . 1033 109 109 ARG CB C 29.954 0.000 . 1034 109 109 ARG CG C 26.944 0.000 . 1035 109 109 ARG CD C 43.379 0.000 . 1036 109 109 ARG N N 118.019 0.023 . 1037 109 109 ARG NE N 121.214 0.000 . 1038 110 110 GLU H H 7.566 0.001 . 1039 110 110 GLU HA H 4.124 0.000 . 1040 110 110 GLU HB2 H 2.146 0.000 . 1041 110 110 GLU HB3 H 2.000 0.000 . 1042 110 110 GLU HG2 H 2.282 0.000 . 1043 110 110 GLU HG3 H 2.384 0.000 . 1044 110 110 GLU C C 178.454 0.000 . 1045 110 110 GLU CA C 58.975 0.000 . 1046 110 110 GLU CB C 29.965 0.000 . 1047 110 110 GLU CG C 36.249 0.000 . 1048 110 110 GLU N N 116.462 0.003 . 1049 111 111 ILE H H 7.878 0.003 . 1050 111 111 ILE HA H 3.769 0.006 . 1051 111 111 ILE HB H 1.904 0.005 . 1052 111 111 ILE HG12 H 1.647 0.000 . 1053 111 111 ILE HG13 H 1.044 0.000 . 1054 111 111 ILE HG2 H 0.788 0.000 . 1055 111 111 ILE C C 178.956 0.000 . 1056 111 111 ILE CA C 63.992 0.000 . 1057 111 111 ILE CB C 39.257 0.078 . 1058 111 111 ILE CG1 C 27.905 0.000 . 1059 111 111 ILE CG2 C 17.653 0.000 . 1060 111 111 ILE N N 114.449 0.014 . 1061 112 112 GLU H H 8.520 0.005 . 1062 112 112 GLU HA H 3.876 0.007 . 1063 112 112 GLU HB2 H 2.150 0.000 . 1064 112 112 GLU HB3 H 2.009 0.000 . 1065 112 112 GLU HG2 H 2.207 0.000 . 1066 112 112 GLU HG3 H 2.435 0.000 . 1067 112 112 GLU C C 177.330 0.000 . 1068 112 112 GLU CA C 59.577 0.011 . 1069 112 112 GLU CB C 28.975 0.079 . 1070 112 112 GLU CG C 36.979 0.006 . 1071 112 112 GLU N N 118.508 0.014 . 1072 113 113 ASP H H 7.983 0.002 . 1073 113 113 ASP HA H 4.498 0.000 . 1074 113 113 ASP HB2 H 2.650 0.000 . 1075 113 113 ASP HB3 H 2.768 0.000 . 1076 113 113 ASP C C 178.797 0.000 . 1077 113 113 ASP CA C 55.804 0.000 . 1078 113 113 ASP CB C 40.798 0.020 . 1079 113 113 ASP N N 116.687 0.015 . 1080 114 114 ALA H H 7.540 0.001 . 1081 114 114 ALA HA H 4.496 0.000 . 1082 114 114 ALA HB H 1.345 0.000 . 1083 114 114 ALA C C 176.403 0.000 . 1084 114 114 ALA CA C 51.716 0.027 . 1085 114 114 ALA CB C 20.989 0.006 . 1086 114 114 ALA N N 120.444 0.003 . 1087 115 115 LEU H H 7.141 0.002 . 1088 115 115 LEU HA H 4.108 0.000 . 1089 115 115 LEU HB2 H 1.609 0.000 . 1090 115 115 LEU HB3 H 1.710 0.000 . 1091 115 115 LEU HG H 1.879 0.000 . 1092 115 115 LEU HD1 H 0.854 0.000 . 1093 115 115 LEU C C 176.351 0.000 . 1094 115 115 LEU CA C 56.786 0.000 . 1095 115 115 LEU CB C 42.886 0.000 . 1096 115 115 LEU CG C 26.596 0.000 . 1097 115 115 LEU CD2 C 25.695 0.000 . 1098 115 115 LEU N N 124.208 0.007 . stop_ save_