data_25972 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of V26A mutant of Ubiquitin at pH 6.0 ; _BMRB_accession_number 25972 _BMRB_flat_file_name bmr25972.str _Entry_type original _Submission_date 2016-02-04 _Accession_date 2016-02-04 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Solution structure of V26A mutant of Ubiquitin at pH 6.0' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Surana Parag . . 2 Das Ranabir . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 320 "13C chemical shifts" 305 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2016-07-20 update BMRB 'update entry citation' 2016-05-23 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 25973 'V26A mutant of Ubiquitin at pH 2.0' stop_ _Original_release_date 2016-05-23 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Observing a late folding intermediate of Ubiquitin at atomic resolution by NMR ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 27111887 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Surana Parag . . 2 Das Ranabir . . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 25 _Journal_issue 8 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1438 _Page_last 1450 _Year 2016 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'V26A mutant of Ubiquitin at pH 6.0' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8548.860 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; MQIFVKTLTGKTITLEVEPS DTIENAKAKIQDKEGIPPDQ QRLIFAGKQLEDGRTLSDYN IQKESTLHLVLRLRGG ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 GLN 3 3 ILE 4 4 PHE 5 5 VAL 6 6 LYS 7 7 THR 8 8 LEU 9 9 THR 10 10 GLY 11 11 LYS 12 12 THR 13 13 ILE 14 14 THR 15 15 LEU 16 16 GLU 17 17 VAL 18 18 GLU 19 19 PRO 20 20 SER 21 21 ASP 22 22 THR 23 23 ILE 24 24 GLU 25 25 ASN 26 26 ALA 27 27 LYS 28 28 ALA 29 29 LYS 30 30 ILE 31 31 GLN 32 32 ASP 33 33 LYS 34 34 GLU 35 35 GLY 36 36 ILE 37 37 PRO 38 38 PRO 39 39 ASP 40 40 GLN 41 41 GLN 42 42 ARG 43 43 LEU 44 44 ILE 45 45 PHE 46 46 ALA 47 47 GLY 48 48 LYS 49 49 GLN 50 50 LEU 51 51 GLU 52 52 ASP 53 53 GLY 54 54 ARG 55 55 THR 56 56 LEU 57 57 SER 58 58 ASP 59 59 TYR 60 60 ASN 61 61 ILE 62 62 GLN 63 63 LYS 64 64 GLU 65 65 SER 66 66 THR 67 67 LEU 68 68 HIS 69 69 LEU 70 70 VAL 71 71 LEU 72 72 ARG 73 73 LEU 74 74 ARG 75 75 GLY 76 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 $entity 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 'recombinant technology' . Escherichia coli . pGL 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 $entity 1 mM '[U-13C; U-15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_sparky _Saveframe_category software _Name sparky _Version 3.115 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details 'Bruker Avance III HD' 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_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 150 . mM pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCO' '3D HNCA' '3D HNCACB' '3D CBCA(CO)NH' '3D C(CO)NH' '3D H(CCO)NH' '3D 1H-15N NOESY' 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 entity _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 MET HA H 4.133 0.000 . 2 1 1 MET HB2 H 2.502 0.000 . 3 1 1 MET HB3 H 2.502 0.000 . 4 1 1 MET HG2 H 2.502 0.000 . 5 1 1 MET HE H 1.934 0.000 . 6 1 1 MET CA C 51.787 0.056 . 7 1 1 MET CB C 30.391 0.051 . 8 1 1 MET CG C 28.021 0.000 . 9 2 2 GLN H H 8.830 0.001 . 10 2 2 GLN HA H 5.175 0.000 . 11 2 2 GLN HB2 H 1.802 0.000 . 12 2 2 GLN HB3 H 1.543 0.000 . 13 2 2 GLN HG2 H 2.161 0.000 . 14 2 2 GLN C C 173.044 0.000 . 15 2 2 GLN CA C 52.349 0.023 . 16 2 2 GLN CB C 27.798 0.064 . 17 2 2 GLN CG C 31.907 0.000 . 18 2 2 GLN N N 122.844 0.014 . 19 3 3 ILE H H 8.271 0.001 . 20 3 3 ILE HA H 4.062 0.000 . 21 3 3 ILE HB H 1.682 0.000 . 22 3 3 ILE HG13 H 0.942 0.000 . 23 3 3 ILE HG2 H 0.714 0.000 . 24 3 3 ILE HD1 H 0.521 0.000 . 25 3 3 ILE C C 169.741 0.000 . 26 3 3 ILE CA C 56.746 0.020 . 27 3 3 ILE CB C 38.972 0.015 . 28 3 3 ILE CG2 C 15.238 0.000 . 29 3 3 ILE CD1 C 11.280 0.000 . 30 3 3 ILE N N 115.593 0.017 . 31 4 4 PHE H H 8.567 0.001 . 32 4 4 PHE HA H 5.522 0.000 . 33 4 4 PHE HB2 H 2.964 0.000 . 34 4 4 PHE HB3 H 2.784 0.000 . 35 4 4 PHE C C 172.315 0.000 . 36 4 4 PHE CA C 52.589 0.014 . 37 4 4 PHE CB C 38.581 0.023 . 38 4 4 PHE N N 118.748 0.016 . 39 5 5 VAL H H 9.265 0.002 . 40 5 5 VAL HA H 4.650 0.000 . 41 5 5 VAL HB H 1.839 0.000 . 42 5 5 VAL HG1 H 0.627 0.000 . 43 5 5 VAL HG2 H 0.627 0.000 . 44 5 5 VAL C C 172.057 0.000 . 45 5 5 VAL CA C 57.736 0.013 . 46 5 5 VAL CB C 31.447 0.008 . 47 5 5 VAL CG1 C 19.752 0.000 . 48 5 5 VAL CG2 C 18.017 0.000 . 49 5 5 VAL N N 121.330 0.013 . 50 6 6 LYS H H 8.877 0.008 . 51 6 6 LYS HA H 5.198 0.000 . 52 6 6 LYS HB2 H 1.595 0.000 . 53 6 6 LYS HB3 H 1.595 0.000 . 54 6 6 LYS HG2 H 1.213 0.000 . 55 6 6 LYS HG3 H 1.213 0.000 . 56 6 6 LYS HD2 H 1.348 0.000 . 57 6 6 LYS HD3 H 1.348 0.000 . 58 6 6 LYS HE2 H 2.813 0.000 . 59 6 6 LYS HE3 H 2.813 0.000 . 60 6 6 LYS C C 174.397 0.000 . 61 6 6 LYS CA C 51.909 0.032 . 62 6 6 LYS CB C 31.628 0.051 . 63 6 6 LYS CG C 22.303 0.000 . 64 6 6 LYS CD C 26.479 0.000 . 65 6 6 LYS CE C 39.318 0.000 . 66 6 6 LYS N N 127.748 0.011 . 67 7 7 THR H H 8.665 0.001 . 68 7 7 THR HA H 4.834 0.000 . 69 7 7 THR HB H 4.725 0.000 . 70 7 7 THR HG2 H 1.089 0.000 . 71 7 7 THR C C 174.188 0.000 . 72 7 7 THR CA C 57.716 0.083 . 73 7 7 THR CB C 67.853 0.005 . 74 7 7 THR CG2 C 18.752 0.000 . 75 7 7 THR N N 115.238 0.016 . 76 8 8 LEU H H 9.081 0.002 . 77 8 8 LEU HA H 4.214 0.000 . 78 8 8 LEU HB2 H 1.841 0.000 . 79 8 8 LEU HB3 H 1.841 0.000 . 80 8 8 LEU HG H 1.676 0.000 . 81 8 8 LEU HD1 H 0.929 0.000 . 82 8 8 LEU HD2 H 0.929 0.000 . 83 8 8 LEU C C 176.092 0.000 . 84 8 8 LEU CA C 54.818 0.026 . 85 8 8 LEU CB C 39.197 0.006 . 86 8 8 LEU CG C 24.707 0.000 . 87 8 8 LEU CD1 C 22.568 0.000 . 88 8 8 LEU CD2 C 21.223 0.000 . 89 8 8 LEU N N 121.464 0.020 . 90 9 9 THR H H 7.576 0.001 . 91 9 9 THR HA H 4.501 0.000 . 92 9 9 THR HB H 4.333 0.000 . 93 9 9 THR HG2 H 1.178 0.000 . 94 9 9 THR C C 170.883 0.000 . 95 9 9 THR CA C 58.697 0.039 . 96 9 9 THR CB C 66.378 0.015 . 97 9 9 THR CG2 C 19.137 0.000 . 98 9 9 THR N N 105.883 0.019 . 99 10 10 GLY H H 7.715 0.174 . 100 10 10 GLY HA2 H 4.253 0.000 . 101 10 10 GLY HA3 H 3.526 0.000 . 102 10 10 GLY C C 171.238 0.000 . 103 10 10 GLY CA C 42.672 0.010 . 104 10 10 GLY N N 109.808 1.888 . 105 11 11 LYS H H 7.203 0.001 . 106 11 11 LYS HA H 4.260 0.000 . 107 11 11 LYS HB2 H 1.666 0.000 . 108 11 11 LYS HB3 H 1.590 0.000 . 109 11 11 LYS HG2 H 1.332 0.000 . 110 11 11 LYS HD2 H 1.143 0.000 . 111 11 11 LYS HE2 H 2.831 0.000 . 112 11 11 LYS C C 173.006 0.000 . 113 11 11 LYS CA C 53.587 0.017 . 114 11 11 LYS CB C 30.713 0.025 . 115 11 11 LYS CG C 22.404 0.000 . 116 11 11 LYS CD C 26.731 0.000 . 117 11 11 LYS CE C 39.282 0.000 . 118 11 11 LYS N N 121.909 0.012 . 119 12 12 THR H H 8.569 0.002 . 120 12 12 THR HA H 4.955 0.000 . 121 12 12 THR HB H 3.855 0.000 . 122 12 12 THR HG2 H 0.987 0.000 . 123 12 12 THR C C 171.569 0.000 . 124 12 12 THR CA C 59.745 0.055 . 125 12 12 THR CB C 67.013 0.052 . 126 12 12 THR CG2 C 19.354 0.000 . 127 12 12 THR N N 120.562 0.017 . 128 13 13 ILE H H 9.486 0.002 . 129 13 13 ILE HA H 4.435 0.000 . 130 13 13 ILE HB H 1.789 0.000 . 131 13 13 ILE HG12 H 1.337 0.000 . 132 13 13 ILE HG2 H 1.024 0.000 . 133 13 13 ILE HD1 H 0.794 0.000 . 134 13 13 ILE C C 172.459 0.000 . 135 13 13 ILE CA C 57.259 0.027 . 136 13 13 ILE CB C 38.142 0.017 . 137 13 13 ILE CG1 C 24.293 0.000 . 138 13 13 ILE CG2 C 15.087 0.000 . 139 13 13 ILE CD1 C 11.826 0.000 . 140 13 13 ILE N N 127.751 0.021 . 141 14 14 THR H H 8.677 0.001 . 142 14 14 THR HA H 4.881 0.000 . 143 14 14 THR HB H 3.947 0.000 . 144 14 14 THR HG2 H 1.038 0.000 . 145 14 14 THR C C 170.924 0.000 . 146 14 14 THR CA C 59.218 0.010 . 147 14 14 THR CB C 66.959 0.067 . 148 14 14 THR CG2 C 19.144 0.000 . 149 14 14 THR N N 121.157 0.041 . 150 15 15 LEU H H 8.723 0.003 . 151 15 15 LEU HG H 1.209 0.000 . 152 15 15 LEU HD1 H 0.627 0.000 . 153 15 15 LEU CA C 50.091 0.031 . 154 15 15 LEU CB C 44.065 0.018 . 155 15 15 LEU CG C 24.323 0.000 . 156 15 15 LEU CD1 C 22.419 0.000 . 157 15 15 LEU CD2 C 21.079 0.000 . 158 15 15 LEU N N 125.263 0.024 . 159 16 16 GLU H H 8.063 0.003 . 160 16 16 GLU HA H 4.829 0.000 . 161 16 16 GLU HB2 H 1.968 0.000 . 162 16 16 GLU HB3 H 1.762 0.000 . 163 16 16 GLU HG2 H 2.143 0.000 . 164 16 16 GLU C C 172.992 0.000 . 165 16 16 GLU CA C 52.148 0.037 . 166 16 16 GLU CB C 26.950 0.027 . 167 16 16 GLU CG C 32.887 0.000 . 168 16 16 GLU N N 123.157 0.018 . 169 17 17 VAL H H 8.771 0.001 . 170 17 17 VAL HA H 4.607 0.000 . 171 17 17 VAL HB H 2.180 0.000 . 172 17 17 VAL HG1 H 0.599 0.000 . 173 17 17 VAL HG2 H 0.365 0.000 . 174 17 17 VAL C C 171.487 0.000 . 175 17 17 VAL CA C 55.770 0.013 . 176 17 17 VAL CB C 33.896 0.125 . 177 17 17 VAL CG1 C 19.242 0.000 . 178 17 17 VAL CG2 C 16.643 0.000 . 179 17 17 VAL N N 117.580 0.009 . 180 18 18 GLU H H 8.666 0.001 . 181 18 18 GLU CA C 50.107 0.000 . 182 18 18 GLU CB C 27.851 0.000 . 183 18 18 GLU N N 119.693 0.018 . 184 19 19 PRO HA H 4.008 0.000 . 185 19 19 PRO HB2 H 2.354 0.000 . 186 19 19 PRO HB3 H 2.115 0.000 . 187 19 19 PRO HG2 H 1.938 0.000 . 188 19 19 PRO HG3 H 0.791 0.000 . 189 19 19 PRO C C 172.569 0.000 . 190 19 19 PRO CA C 62.659 0.055 . 191 19 19 PRO CB C 29.100 0.040 . 192 19 19 PRO CG C 25.231 0.000 . 193 19 19 PRO CD C 47.552 0.000 . 194 20 20 SER H H 6.980 0.001 . 195 20 20 SER HA H 4.276 0.000 . 196 20 20 SER HB2 H 4.065 0.000 . 197 20 20 SER HB3 H 3.699 0.000 . 198 20 20 SER C C 171.991 0.000 . 199 20 20 SER CA C 54.766 0.030 . 200 20 20 SER CB C 60.697 0.007 . 201 20 20 SER N N 103.369 0.010 . 202 21 21 ASP H H 7.939 0.001 . 203 21 21 ASP HA H 4.615 0.000 . 204 21 21 ASP HB2 H 2.934 0.000 . 205 21 21 ASP HB3 H 2.486 0.000 . 206 21 21 ASP C C 173.377 0.000 . 207 21 21 ASP CA C 52.928 0.008 . 208 21 21 ASP CB C 38.218 0.013 . 209 21 21 ASP N N 123.727 0.019 . 210 22 22 THR H H 7.838 0.001 . 211 22 22 THR HA H 4.765 0.000 . 212 22 22 THR HG2 H 1.164 0.000 . 213 22 22 THR C C 173.864 0.000 . 214 22 22 THR CA C 57.170 0.006 . 215 22 22 THR CB C 68.745 0.019 . 216 22 22 THR CG2 C 19.472 0.000 . 217 22 22 THR N N 108.327 0.018 . 218 23 23 ILE H H 8.377 0.001 . 219 23 23 ILE CA C 59.605 0.000 . 220 23 23 ILE CB C 32.098 0.000 . 221 23 23 ILE N N 121.289 0.012 . 222 24 24 GLU HA H 3.778 0.000 . 223 24 24 GLU HB2 H 1.941 0.000 . 224 24 24 GLU HG2 H 2.251 0.000 . 225 24 24 GLU C C 176.287 0.000 . 226 24 24 GLU CA C 57.922 0.011 . 227 24 24 GLU CB C 25.951 0.009 . 228 24 24 GLU CG C 33.485 0.000 . 229 25 25 ASN H H 7.934 0.001 . 230 25 25 ASN HA H 4.294 0.000 . 231 25 25 ASN HB2 H 3.088 0.000 . 232 25 25 ASN HB3 H 2.783 0.000 . 233 25 25 ASN C C 175.381 0.000 . 234 25 25 ASN CA C 53.288 0.068 . 235 25 25 ASN CB C 35.772 0.013 . 236 25 25 ASN N N 121.354 0.014 . 237 26 26 ALA H H 8.082 0.003 . 238 26 26 ALA HA H 3.814 0.000 . 239 26 26 ALA HB H 1.200 0.000 . 240 26 26 ALA C C 176.419 0.000 . 241 26 26 ALA CA C 53.148 0.033 . 242 26 26 ALA CB C 13.219 0.012 . 243 26 26 ALA N N 123.210 0.022 . 244 27 27 LYS H H 8.435 0.001 . 245 27 27 LYS HA H 4.458 0.000 . 246 27 27 LYS HB2 H 1.914 0.000 . 247 27 27 LYS HG2 H 1.341 0.000 . 248 27 27 LYS HD2 H 1.522 0.000 . 249 27 27 LYS C C 177.725 0.000 . 250 27 27 LYS CA C 56.376 0.038 . 251 27 27 LYS CB C 31.107 0.011 . 252 27 27 LYS CG C 23.304 0.000 . 253 27 27 LYS CD C 27.774 0.000 . 254 27 27 LYS N N 116.593 0.013 . 255 28 28 ALA H H 7.994 0.001 . 256 28 28 ALA HA H 4.060 0.000 . 257 28 28 ALA HB H 1.545 0.000 . 258 28 28 ALA C C 177.553 0.000 . 259 28 28 ALA CA C 52.586 0.040 . 260 28 28 ALA CB C 14.926 0.003 . 261 28 28 ALA N N 124.181 0.016 . 262 29 29 LYS H H 7.772 0.001 . 263 29 29 LYS HA H 4.108 0.000 . 264 29 29 LYS HB2 H 1.964 0.000 . 265 29 29 LYS HG2 H 1.559 0.088 . 266 29 29 LYS C C 177.518 0.000 . 267 29 29 LYS CA C 56.973 0.016 . 268 29 29 LYS CB C 30.513 0.014 . 269 29 29 LYS CG C 23.853 0.000 . 270 29 29 LYS CD C 27.302 0.000 . 271 29 29 LYS CE C 39.855 0.000 . 272 29 29 LYS N N 119.797 0.009 . 273 30 30 ILE H H 8.116 0.001 . 274 30 30 ILE HB H 2.262 0.000 . 275 30 30 ILE HG12 H 0.789 0.000 . 276 30 30 ILE HG2 H 0.789 0.000 . 277 30 30 ILE HD1 H 0.604 0.000 . 278 30 30 ILE C C 175.418 0.000 . 279 30 30 ILE CA C 63.402 0.006 . 280 30 30 ILE CB C 34.176 0.055 . 281 30 30 ILE CG1 C 28.609 0.000 . 282 30 30 ILE CG2 C 14.420 0.000 . 283 30 30 ILE CD1 C 11.980 0.000 . 284 30 30 ILE N N 121.733 0.022 . 285 31 31 GLN H H 8.470 0.002 . 286 31 31 GLN HA H 3.717 0.000 . 287 31 31 GLN HB2 H 2.184 0.000 . 288 31 31 GLN HB3 H 1.848 0.000 . 289 31 31 GLN HG2 H 2.411 0.000 . 290 31 31 GLN C C 176.105 0.000 . 291 31 31 GLN CA C 57.280 0.019 . 292 31 31 GLN CB C 24.923 0.022 . 293 31 31 GLN CG C 31.071 0.000 . 294 31 31 GLN N N 123.502 0.019 . 295 32 32 ASP H H 7.968 0.001 . 296 32 32 ASP HA H 4.240 0.000 . 297 32 32 ASP HB2 H 2.707 0.000 . 298 32 32 ASP C C 174.580 0.000 . 299 32 32 ASP CA C 54.645 0.177 . 300 32 32 ASP CB C 38.278 0.008 . 301 32 32 ASP N N 119.845 0.016 . 302 33 33 LYS H H 7.317 0.001 . 303 33 33 LYS HA H 4.221 0.000 . 304 33 33 LYS HB2 H 1.955 0.000 . 305 33 33 LYS HG2 H 1.525 0.000 . 306 33 33 LYS HD2 H 1.728 0.000 . 307 33 33 LYS HE2 H 3.082 0.000 . 308 33 33 LYS C C 175.061 0.000 . 309 33 33 LYS CA C 55.646 0.038 . 310 33 33 LYS CB C 31.375 0.062 . 311 33 33 LYS CG C 22.762 0.000 . 312 33 33 LYS CD C 26.331 0.000 . 313 33 33 LYS CE C 39.567 0.000 . 314 33 33 LYS N N 115.538 0.014 . 315 34 34 GLU H H 8.641 0.001 . 316 34 34 GLU HA H 4.478 0.000 . 317 34 34 GLU HB2 H 1.588 0.000 . 318 34 34 GLU HG2 H 2.030 0.000 . 319 34 34 GLU C C 175.201 0.000 . 320 34 34 GLU CA C 52.647 0.009 . 321 34 34 GLU CB C 30.534 0.013 . 322 34 34 GLU CG C 33.708 0.000 . 323 34 34 GLU N N 114.381 0.020 . 324 35 35 GLY H H 8.485 0.001 . 325 35 35 GLY C C 170.752 0.000 . 326 35 35 GLY CA C 43.318 0.000 . 327 35 35 GLY N N 108.886 0.013 . 328 36 36 ILE H H 7.001 0.000 . 329 36 36 ILE N N 117.194 0.001 . 330 38 38 PRO HB2 H 2.138 0.000 . 331 38 38 PRO HB3 H 1.929 0.000 . 332 38 38 PRO HG2 H 1.591 0.000 . 333 38 38 PRO HD2 H 3.685 0.000 . 334 38 38 PRO C C 175.477 0.000 . 335 38 38 PRO CA C 48.557 25.723 . 336 38 38 PRO CB C 30.070 0.035 . 337 38 38 PRO CG C 24.968 0.000 . 338 38 38 PRO CD C 48.487 0.000 . 339 39 39 ASP H H 8.464 0.002 . 340 39 39 ASP HA H 4.322 0.000 . 341 39 39 ASP HB2 H 2.630 0.000 . 342 39 39 ASP C C 174.305 0.000 . 343 39 39 ASP CA C 53.112 0.203 . 344 39 39 ASP CB C 37.063 0.007 . 345 39 39 ASP N N 113.577 0.063 . 346 40 40 GLN H H 7.760 0.001 . 347 40 40 GLN HA H 4.362 0.000 . 348 40 40 GLN HB2 H 1.745 0.000 . 349 40 40 GLN HG2 H 2.328 0.000 . 350 40 40 GLN C C 172.581 0.000 . 351 40 40 GLN CA C 52.949 0.116 . 352 40 40 GLN CB C 27.400 0.070 . 353 40 40 GLN CG C 31.702 0.000 . 354 40 40 GLN N N 116.928 0.021 . 355 41 41 GLN H H 7.408 0.001 . 356 41 41 GLN HA H 4.126 0.000 . 357 41 41 GLN HB2 H 1.821 0.000 . 358 41 41 GLN HB3 H 1.572 0.000 . 359 41 41 GLN HG2 H 2.422 0.000 . 360 41 41 GLN C C 173.403 0.000 . 361 41 41 GLN CA C 53.876 0.021 . 362 41 41 GLN CB C 28.849 0.016 . 363 41 41 GLN CG C 30.857 0.000 . 364 41 41 GLN N N 118.031 0.024 . 365 42 42 ARG H H 8.457 0.001 . 366 42 42 ARG HA H 4.394 0.000 . 367 42 42 ARG HB2 H 1.586 0.000 . 368 42 42 ARG HG2 H 1.342 0.000 . 369 42 42 ARG HD2 H 2.995 0.000 . 370 42 42 ARG C C 171.201 0.000 . 371 42 42 ARG CA C 52.379 0.013 . 372 42 42 ARG CB C 28.878 0.007 . 373 42 42 ARG CG C 24.292 0.000 . 374 42 42 ARG CD C 40.975 0.000 . 375 42 42 ARG N N 123.035 0.014 . 376 43 43 LEU H H 8.712 0.003 . 377 43 43 LEU HA H 5.251 0.000 . 378 43 43 LEU HB2 H 1.415 0.000 . 379 43 43 LEU HG H 1.075 0.000 . 380 43 43 LEU HD2 H 0.664 0.000 . 381 43 43 LEU C C 172.511 0.000 . 382 43 43 LEU CA C 50.339 0.020 . 383 43 43 LEU CB C 42.987 0.022 . 384 43 43 LEU CG C 24.493 0.000 . 385 43 43 LEU CD1 C 22.808 0.000 . 386 43 43 LEU CD2 C 21.400 0.000 . 387 43 43 LEU N N 124.333 0.014 . 388 44 44 ILE H H 9.027 0.005 . 389 44 44 ILE HA H 4.846 0.000 . 390 44 44 ILE HB H 1.643 0.000 . 391 44 44 ILE HG12 H 0.983 0.000 . 392 44 44 ILE HG2 H 1.254 0.000 . 393 44 44 ILE HD1 H 0.591 0.000 . 394 44 44 ILE C C 173.062 0.000 . 395 44 44 ILE CA C 56.299 0.034 . 396 44 44 ILE CB C 38.425 0.018 . 397 44 44 ILE CG1 C 25.073 0.000 . 398 44 44 ILE CG2 C 14.775 0.000 . 399 44 44 ILE CD1 C 14.775 0.000 . 400 44 44 ILE N N 122.410 0.016 . 401 45 45 PHE H H 8.760 0.001 . 402 45 45 PHE HA H 5.107 0.000 . 403 45 45 PHE HB2 H 2.931 0.000 . 404 45 45 PHE HB3 H 2.737 0.000 . 405 45 45 PHE C C 171.853 0.000 . 406 45 45 PHE CA C 53.721 0.040 . 407 45 45 PHE CB C 40.913 0.016 . 408 45 45 PHE N N 125.022 0.041 . 409 46 46 ALA H H 8.924 0.010 . 410 46 46 ALA HA H 3.629 0.000 . 411 46 46 ALA HB H 0.793 0.000 . 412 46 46 ALA C C 174.575 0.000 . 413 46 46 ALA CA C 49.710 0.188 . 414 46 46 ALA CB C 13.728 0.001 . 415 46 46 ALA N N 101.024 0.012 . 416 47 47 GLY H H 8.091 0.003 . 417 47 47 GLY HA2 H 4.008 0.000 . 418 47 47 GLY HA3 H 3.358 0.000 . 419 47 47 GLY C C 171.009 0.000 . 420 47 47 GLY CA C 42.643 0.015 . 421 47 47 GLY N N 102.622 0.016 . 422 48 48 LYS H H 7.889 0.001 . 423 48 48 LYS HA H 4.516 0.000 . 424 48 48 LYS HB2 H 1.806 0.000 . 425 48 48 LYS HG2 H 1.428 0.000 . 426 48 48 LYS HD2 H 1.806 0.000 . 427 48 48 LYS HE2 H 3.074 0.000 . 428 48 48 LYS C C 171.863 0.000 . 429 48 48 LYS CA C 51.860 0.025 . 430 48 48 LYS CB C 31.726 0.029 . 431 48 48 LYS CG C 21.839 0.000 . 432 48 48 LYS CD C 26.502 0.000 . 433 48 48 LYS CE C 39.639 0.000 . 434 48 48 LYS N N 121.881 0.004 . 435 49 49 GLN H H 8.568 0.001 . 436 49 49 GLN HA H 4.423 0.000 . 437 49 49 GLN HB2 H 1.894 0.000 . 438 49 49 GLN HG2 H 2.148 0.000 . 439 49 49 GLN C C 172.842 0.000 . 440 49 49 GLN CA C 53.182 0.018 . 441 49 49 GLN CB C 26.317 0.051 . 442 49 49 GLN CG C 31.880 0.000 . 443 49 49 GLN N N 122.956 0.027 . 444 50 50 LEU H H 8.469 0.001 . 445 50 50 LEU HA H 3.936 0.000 . 446 50 50 LEU HB2 H 1.384 0.000 . 447 50 50 LEU HG H 0.897 0.000 . 448 50 50 LEU HD1 H 0.424 0.000 . 449 50 50 LEU HD2 H -0.250 0.000 . 450 50 50 LEU C C 173.898 0.000 . 451 50 50 LEU CA C 51.622 0.020 . 452 50 50 LEU CB C 38.560 0.024 . 453 50 50 LEU CG C 23.241 0.000 . 454 50 50 LEU CD1 C 17.053 0.000 . 455 50 50 LEU N N 125.688 0.016 . 456 51 51 GLU H H 8.300 0.001 . 457 51 51 GLU HA H 4.390 0.000 . 458 51 51 GLU HB2 H 1.891 0.000 . 459 51 51 GLU HG2 H 2.302 0.000 . 460 51 51 GLU C C 172.755 0.000 . 461 51 51 GLU CA C 53.291 0.027 . 462 51 51 GLU CB C 29.077 0.008 . 463 51 51 GLU CG C 33.813 0.000 . 464 51 51 GLU N N 123.295 0.033 . 465 52 52 ASP H H 8.102 0.001 . 466 52 52 ASP HA H 3.967 0.000 . 467 52 52 ASP CA C 53.788 0.000 . 468 52 52 ASP CB C 38.031 0.000 . 469 52 52 ASP N N 120.648 0.017 . 470 53 53 GLY C C 172.142 0.000 . 471 53 53 GLY CA C 42.457 0.013 . 472 54 54 ARG H H 7.377 0.001 . 473 54 54 ARG HA H 4.609 0.000 . 474 54 54 ARG HB2 H 2.115 0.000 . 475 54 54 ARG HG2 H 1.770 0.000 . 476 54 54 ARG HG3 H 1.534 0.000 . 477 54 54 ARG HD2 H 3.041 0.000 . 478 54 54 ARG C C 172.600 0.000 . 479 54 54 ARG CA C 51.728 0.012 . 480 54 54 ARG CB C 29.778 0.037 . 481 54 54 ARG CG C 24.784 0.000 . 482 54 54 ARG CD C 40.198 0.000 . 483 54 54 ARG N N 119.409 0.011 . 484 55 55 THR H H 8.722 0.001 . 485 55 55 THR HA H 5.100 0.000 . 486 55 55 THR HB H 4.477 0.000 . 487 55 55 THR HG2 H 1.037 0.000 . 488 55 55 THR C C 173.646 0.000 . 489 55 55 THR CA C 57.137 0.032 . 490 55 55 THR CB C 69.392 0.006 . 491 55 55 THR CG2 C 19.515 0.000 . 492 55 55 THR N N 108.818 0.008 . 493 56 56 LEU H H 8.274 0.001 . 494 56 56 LEU HA H 4.003 0.000 . 495 56 56 LEU HB2 H 1.602 0.000 . 496 56 56 LEU HG H 1.134 0.000 . 497 56 56 LEU HD1 H 0.678 0.000 . 498 56 56 LEU HD2 H 0.467 0.000 . 499 56 56 LEU C C 178.116 0.000 . 500 56 56 LEU CA C 56.212 0.066 . 501 56 56 LEU CB C 37.117 0.013 . 502 56 56 LEU CG C 23.878 0.000 . 503 56 56 LEU CD1 C 20.546 0.000 . 504 56 56 LEU N N 118.820 0.019 . 505 57 57 SER H H 8.460 0.002 . 506 57 57 SER HA H 4.156 0.000 . 507 57 57 SER HB2 H 3.720 0.000 . 508 57 57 SER C C 175.496 0.000 . 509 57 57 SER CA C 58.303 0.019 . 510 57 57 SER CB C 59.833 0.014 . 511 57 57 SER N N 113.308 0.061 . 512 58 58 ASP H H 7.870 0.001 . 513 58 58 ASP HA H 4.213 0.000 . 514 58 58 ASP HB2 H 2.927 0.000 . 515 58 58 ASP HB3 H 2.179 0.000 . 516 58 58 ASP C C 174.580 0.000 . 517 58 58 ASP CA C 54.680 0.090 . 518 58 58 ASP CB C 37.616 0.048 . 519 58 58 ASP N N 124.730 0.015 . 520 59 59 TYR H H 7.201 0.003 . 521 59 59 TYR HA H 4.570 0.000 . 522 59 59 TYR HB2 H 3.409 0.000 . 523 59 59 TYR HB3 H 2.453 0.000 . 524 59 59 TYR C C 171.991 0.000 . 525 59 59 TYR CA C 55.415 0.127 . 526 59 59 TYR CB C 37.102 0.018 . 527 59 59 TYR N N 115.818 0.011 . 528 60 60 ASN H H 8.111 0.001 . 529 60 60 ASN HA H 4.272 0.000 . 530 60 60 ASN HB2 H 3.223 0.000 . 531 60 60 ASN HB3 H 2.746 0.000 . 532 60 60 ASN C C 171.465 0.000 . 533 60 60 ASN CA C 51.490 0.016 . 534 60 60 ASN CB C 34.479 0.219 . 535 60 60 ASN N N 115.567 0.020 . 536 61 61 ILE H H 7.054 0.001 . 537 61 61 ILE HA H 3.238 0.000 . 538 61 61 ILE HG12 H 1.262 0.000 . 539 61 61 ILE HG13 H 1.006 0.000 . 540 61 61 ILE HG2 H 0.377 0.000 . 541 61 61 ILE HD1 H -0.483 0.000 . 542 61 61 ILE C C 171.644 0.000 . 543 61 61 ILE CA C 59.823 0.022 . 544 61 61 ILE CB C 34.075 0.033 . 545 61 61 ILE CG1 C 25.558 0.000 . 546 61 61 ILE CG2 C 14.659 0.000 . 547 61 61 ILE CD1 C 11.728 0.000 . 548 61 61 ILE N N 118.803 0.011 . 549 62 62 GLN H H 7.590 0.001 . 550 62 62 GLN HA H 4.418 0.000 . 551 62 62 GLN HB2 H 1.806 0.000 . 552 62 62 GLN HG2 H 2.221 0.000 . 553 62 62 GLN C C 172.617 0.000 . 554 62 62 GLN CA C 50.846 0.027 . 555 62 62 GLN CB C 29.645 0.622 . 556 62 62 GLN CG C 33.361 0.000 . 557 62 62 GLN N N 125.162 0.010 . 558 63 63 LYS H H 8.388 0.002 . 559 63 63 LYS HA H 3.856 0.000 . 560 63 63 LYS HB2 H 1.932 0.000 . 561 63 63 LYS HG2 H 1.401 0.000 . 562 63 63 LYS HD2 H 1.755 0.000 . 563 63 63 LYS HE2 H 2.950 0.000 . 564 63 63 LYS C C 173.326 0.000 . 565 63 63 LYS CA C 55.335 0.017 . 566 63 63 LYS CB C 29.776 0.028 . 567 63 63 LYS CG C 21.363 0.000 . 568 63 63 LYS CD C 27.198 0.000 . 569 63 63 LYS CE C 39.367 0.000 . 570 63 63 LYS N N 120.584 0.067 . 571 64 64 GLU H H 9.263 0.001 . 572 64 64 GLU HA H 3.246 0.000 . 573 64 64 GLU HB2 H 2.152 0.000 . 574 64 64 GLU HG2 H 2.420 0.000 . 575 64 64 GLU C C 172.458 0.000 . 576 64 64 GLU CA C 55.717 0.107 . 577 64 64 GLU CB C 23.352 0.016 . 578 64 64 GLU CG C 34.635 0.000 . 579 64 64 GLU N N 115.246 0.017 . 580 65 65 SER H H 7.749 0.001 . 581 65 65 SER HA H 4.530 0.000 . 582 65 65 SER HB2 H 3.830 0.000 . 583 65 65 SER HB3 H 3.585 0.000 . 584 65 65 SER C C 169.283 0.000 . 585 65 65 SER CA C 58.417 0.035 . 586 65 65 SER CB C 62.184 0.005 . 587 65 65 SER N N 115.343 0.031 . 588 66 66 THR H H 8.643 0.002 . 589 66 66 THR HA H 5.187 0.000 . 590 66 66 THR HB H 3.990 0.000 . 591 66 66 THR HG2 H 0.877 0.000 . 592 66 66 THR C C 170.924 0.000 . 593 66 66 THR CA C 59.839 0.020 . 594 66 66 THR CB C 67.484 0.014 . 595 66 66 THR CG2 C 18.824 0.000 . 596 66 66 THR N N 117.280 0.012 . 597 67 67 LEU H H 9.371 0.001 . 598 67 67 LEU HA H 5.001 0.000 . 599 67 67 LEU HB2 H 1.621 0.000 . 600 67 67 LEU HG H 1.554 0.000 . 601 67 67 LEU HD1 H 0.555 0.000 . 602 67 67 LEU HD2 H 0.555 0.000 . 603 67 67 LEU C C 172.619 0.000 . 604 67 67 LEU CA C 51.194 0.010 . 605 67 67 LEU CB C 41.840 0.046 . 606 67 67 LEU CG C 26.950 0.000 . 607 67 67 LEU CD1 C 22.558 0.000 . 608 67 67 LEU CD2 C 22.057 0.000 . 609 67 67 LEU N N 128.021 0.014 . 610 68 68 HIS H H 9.153 0.001 . 611 68 68 HIS HA H 5.079 0.000 . 612 68 68 HIS HB2 H 3.017 0.000 . 613 68 68 HIS HB3 H 2.789 0.000 . 614 68 68 HIS C C 170.775 0.000 . 615 68 68 HIS CA C 53.123 0.063 . 616 68 68 HIS CB C 29.299 0.045 . 617 68 68 HIS N N 118.799 0.051 . 618 69 69 LEU H H 8.228 0.002 . 619 69 69 LEU HA H 5.103 0.000 . 620 69 69 LEU HB2 H 1.506 0.000 . 621 69 69 LEU HB3 H 1.231 0.000 . 622 69 69 LEU HG H 1.024 0.000 . 623 69 69 LEU HD2 H 0.683 0.000 . 624 69 69 LEU C C 172.631 0.000 . 625 69 69 LEU CA C 51.018 0.058 . 626 69 69 LEU CB C 41.605 0.014 . 627 69 69 LEU CG C 24.968 0.000 . 628 69 69 LEU CD1 C 23.340 0.000 . 629 69 69 LEU CD2 C 21.270 0.000 . 630 69 69 LEU N N 123.850 0.039 . 631 70 70 VAL H H 9.104 0.002 . 632 70 70 VAL HB H 1.937 0.000 . 633 70 70 VAL HG1 H 0.803 0.000 . 634 70 70 VAL HG2 H 0.803 0.000 . 635 70 70 VAL CA C 57.924 0.032 . 636 70 70 VAL CB C 32.129 0.016 . 637 70 70 VAL CG1 C 17.965 0.000 . 638 70 70 VAL CG2 C 18.680 0.000 . 639 70 70 VAL N N 126.798 0.027 . 640 71 71 LEU H H 8.092 0.003 . 641 71 71 LEU HA H 4.924 0.000 . 642 71 71 LEU HB2 H 1.592 0.000 . 643 71 71 LEU HG H 1.440 0.000 . 644 71 71 LEU HD1 H 0.833 0.000 . 645 71 71 LEU HD2 H 0.833 0.000 . 646 71 71 LEU C C 175.094 0.000 . 647 71 71 LEU CA C 51.286 0.039 . 648 71 71 LEU CB C 40.046 0.027 . 649 71 71 LEU CG C 24.887 0.000 . 650 71 71 LEU CD1 C 22.343 0.000 . 651 71 71 LEU CD2 C 21.243 0.000 . 652 71 71 LEU N N 123.291 0.032 . 653 72 72 ARG H H 8.530 0.001 . 654 72 72 ARG HA H 4.187 0.000 . 655 72 72 ARG HB2 H 1.676 0.000 . 656 72 72 ARG HG2 H 1.441 0.000 . 657 72 72 ARG HD2 H 3.061 0.000 . 658 72 72 ARG C C 172.602 0.000 . 659 72 72 ARG CA C 52.984 0.021 . 660 72 72 ARG CB C 28.598 0.017 . 661 72 72 ARG CG C 24.560 0.000 . 662 72 72 ARG CD C 40.820 0.000 . 663 72 72 ARG N N 123.645 0.015 . 664 73 73 LEU H H 8.293 0.001 . 665 73 73 LEU HA H 4.298 0.000 . 666 73 73 LEU HB2 H 1.531 0.000 . 667 73 73 LEU HG H 1.531 0.000 . 668 73 73 LEU HD1 H 0.815 0.000 . 669 73 73 LEU HD2 H 0.815 0.000 . 670 73 73 LEU C C 174.677 0.000 . 671 73 73 LEU CA C 52.180 0.071 . 672 73 73 LEU CB C 39.729 0.039 . 673 73 73 LEU CG C 24.442 0.000 . 674 73 73 LEU CD1 C 22.265 0.000 . 675 73 73 LEU CD2 C 20.721 0.000 . 676 73 73 LEU N N 124.507 0.013 . 677 74 74 ARG H H 8.358 0.001 . 678 74 74 ARG HA H 4.213 0.000 . 679 74 74 ARG HB2 H 1.750 0.000 . 680 74 74 ARG HG2 H 1.557 0.000 . 681 74 74 ARG HD2 H 3.120 0.000 . 682 74 74 ARG C C 174.093 0.000 . 683 74 74 ARG CA C 53.793 0.017 . 684 74 74 ARG CB C 27.972 0.031 . 685 74 74 ARG CG C 24.380 0.000 . 686 74 74 ARG CD C 40.669 0.000 . 687 74 74 ARG N N 121.922 0.013 . 688 75 75 GLY H H 8.413 0.001 . 689 75 75 GLY HA2 H 3.878 0.000 . 690 75 75 GLY C C 170.901 0.000 . 691 75 75 GLY CA C 42.518 0.018 . 692 75 75 GLY N N 111.019 0.009 . 693 76 76 GLY H H 7.884 0.001 . 694 76 76 GLY CA C 43.318 0.000 . 695 76 76 GLY N N 115.098 0.007 . stop_ save_