data_26962 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone resonance assignment of insect arylalkylamine N-acetyltransferase from bombyx mori reveals conformational heterogeneity ; _BMRB_accession_number 26962 _BMRB_flat_file_name bmr26962.str _Entry_type original _Submission_date 2016-11-29 _Accession_date 2016-11-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'Assignment of insect arylalkylamine N-acetyltransferase from bombyx mori reveals conformational heterogeneity.' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aboalroub Adam A. . 2 Zhang Ziming . . 3 Keramisanou Dimitra . . 4 Gelis Ioannis . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 197 "13C chemical shifts" 601 "15N chemical shifts" 197 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2017-03-14 update BMRB 'update entry citation' 2017-03-02 original author 'original release' stop_ _Original_release_date 2016-11-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Backbone resonance assignment of an insect arylalkylamine N-acetyltransferase from Bombyx mori reveals conformational heterogeneity ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 28236225 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Aboalroub Adam A. . 2 Zhang ziming . . 3 Keramisanou Dimitra . . 4 Gelis Ioannis . . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 11 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 105 _Page_last 109 _Year 2017 _Details . loop_ _Keyword 'Backbone resonance assignment' 'arylalkylamine N-acetyltransferase' 'bombyx mori' insect stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name bmAANAT3 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label bmAANAT3 $bmAANAT3 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . loop_ _Biological_function 'catalyze the transfer of acetyl group from the acetyl-group donor, acetyl-CoA, to an arylalkylamine acceptor' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_bmAANAT3 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common bmAANAT3 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 216 _Mol_residue_sequence ; GSHMADFVVVMPSMKDAVIQ HLRDSFFADEPLNKAVGLCE RGQPHAALERLCLATMTDGL SIAAMDGDKVLGVALNGILR HGDIEQSIEKIKQSTDEKFN KIFNILYTVSRDLNLFNTFE VDLIMECRIISVHENARGRG LAKELMKRSIDLARDNEFKL FKVDATGAFSQRICRSLSLE ELKSVRYDEYCDESGTPIFR VPPPDHALCVMILKLP ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -2 GLY 2 -1 SER 3 0 HIS 4 1 MET 5 2 ALA 6 3 ASP 7 4 PHE 8 5 VAL 9 6 VAL 10 7 VAL 11 8 MET 12 9 PRO 13 10 SER 14 11 MET 15 12 LYS 16 13 ASP 17 14 ALA 18 15 VAL 19 16 ILE 20 17 GLN 21 18 HIS 22 19 LEU 23 20 ARG 24 21 ASP 25 22 SER 26 23 PHE 27 24 PHE 28 25 ALA 29 26 ASP 30 27 GLU 31 28 PRO 32 29 LEU 33 30 ASN 34 31 LYS 35 32 ALA 36 33 VAL 37 34 GLY 38 35 LEU 39 36 CYS 40 37 GLU 41 38 ARG 42 39 GLY 43 40 GLN 44 41 PRO 45 42 HIS 46 43 ALA 47 44 ALA 48 45 LEU 49 46 GLU 50 47 ARG 51 48 LEU 52 49 CYS 53 50 LEU 54 51 ALA 55 52 THR 56 53 MET 57 54 THR 58 55 ASP 59 56 GLY 60 57 LEU 61 58 SER 62 59 ILE 63 60 ALA 64 61 ALA 65 62 MET 66 63 ASP 67 64 GLY 68 65 ASP 69 66 LYS 70 67 VAL 71 68 LEU 72 69 GLY 73 70 VAL 74 71 ALA 75 72 LEU 76 73 ASN 77 74 GLY 78 75 ILE 79 76 LEU 80 77 ARG 81 78 HIS 82 79 GLY 83 80 ASP 84 81 ILE 85 82 GLU 86 83 GLN 87 84 SER 88 85 ILE 89 86 GLU 90 87 LYS 91 88 ILE 92 89 LYS 93 90 GLN 94 91 SER 95 92 THR 96 93 ASP 97 94 GLU 98 95 LYS 99 96 PHE 100 97 ASN 101 98 LYS 102 99 ILE 103 100 PHE 104 101 ASN 105 102 ILE 106 103 LEU 107 104 TYR 108 105 THR 109 106 VAL 110 107 SER 111 108 ARG 112 109 ASP 113 110 LEU 114 111 ASN 115 112 LEU 116 113 PHE 117 114 ASN 118 115 THR 119 116 PHE 120 117 GLU 121 118 VAL 122 119 ASP 123 120 LEU 124 121 ILE 125 122 MET 126 123 GLU 127 124 CYS 128 125 ARG 129 126 ILE 130 127 ILE 131 128 SER 132 129 VAL 133 130 HIS 134 131 GLU 135 132 ASN 136 133 ALA 137 134 ARG 138 135 GLY 139 136 ARG 140 137 GLY 141 138 LEU 142 139 ALA 143 140 LYS 144 141 GLU 145 142 LEU 146 143 MET 147 144 LYS 148 145 ARG 149 146 SER 150 147 ILE 151 148 ASP 152 149 LEU 153 150 ALA 154 151 ARG 155 152 ASP 156 153 ASN 157 154 GLU 158 155 PHE 159 156 LYS 160 157 LEU 161 158 PHE 162 159 LYS 163 160 VAL 164 161 ASP 165 162 ALA 166 163 THR 167 164 GLY 168 165 ALA 169 166 PHE 170 167 SER 171 168 GLN 172 169 ARG 173 170 ILE 174 171 CYS 175 172 ARG 176 173 SER 177 174 LEU 178 175 SER 179 176 LEU 180 177 GLU 181 178 GLU 182 179 LEU 183 180 LYS 184 181 SER 185 182 VAL 186 183 ARG 187 184 TYR 188 185 ASP 189 186 GLU 190 187 TYR 191 188 CYS 192 189 ASP 193 190 GLU 194 191 SER 195 192 GLY 196 193 THR 197 194 PRO 198 195 ILE 199 196 PHE 200 197 ARG 201 198 VAL 202 199 PRO 203 200 PRO 204 201 PRO 205 202 ASP 206 203 HIS 207 204 ALA 208 205 LEU 209 206 CYS 210 207 VAL 211 208 MET 212 209 ILE 213 210 LEU 214 211 LYS 215 212 LEU 216 213 PRO 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 $bmAANAT3 'E. coli' 562 Bacteria . Escherichia coli 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 $bmAANAT3 'recombinant technology' . Escherichia coli . pET28a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '15N labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $bmAANAT3 0.4 mM '[U-100% 15N]' D2O 7 % 'natural abundance' TRIS 20 mM [U-2H] 'potassium chloride' 150 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details 'double labeled' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $bmAANAT3 0.4 mM '[U-100% 13C; U-100% 15N]' D2O 7 % 'natural abundance' TRIS 20 mM [U-2H] 'potassium chloride' 150 mM 'natural abundance' EDTA 0.5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details Sparky save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Uniform NMR System' _Field_strength 800 _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_3D_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.15 . M pH 80 . pH pressure 1 . atm temperature 303 . 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 DSS P 31 'methyl protons' ppm 0.00 na indirect . . . 0.404808636 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_ _Software_label $SPARKY $NMRPipe $NMRDraw $VNMRJ stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '3D HNCA' '3D HN(CO)CA' '3D HNCACB' '3D CBCA(CO)NH' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name bmAANAT3 _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 C C 174.782 0.000 . 2 1 4 MET CA C 56.128 0.002 . 3 1 4 MET CB C 33.338 0.017 . 4 2 5 ALA H H 7.803 0.010 . 5 2 5 ALA C C 174.978 0.000 . 6 2 5 ALA CA C 51.476 0.041 . 7 2 5 ALA CB C 20.477 0.009 . 8 2 5 ALA N N 121.087 0.103 . 9 3 6 ASP H H 8.270 0.012 . 10 3 6 ASP C C 174.983 0.000 . 11 3 6 ASP CA C 53.502 0.012 . 12 3 6 ASP CB C 42.640 0.006 . 13 3 6 ASP N N 118.889 0.049 . 14 4 7 PHE H H 8.627 0.004 . 15 4 7 PHE C C 175.801 0.000 . 16 4 7 PHE CA C 57.568 0.016 . 17 4 7 PHE CB C 40.462 0.024 . 18 4 7 PHE N N 121.981 0.035 . 19 5 8 VAL H H 9.047 0.018 . 20 5 8 VAL C C 174.544 0.000 . 21 5 8 VAL CA C 59.064 0.023 . 22 5 8 VAL CB C 35.739 0.020 . 23 5 8 VAL N N 120.294 0.047 . 24 6 9 VAL H H 8.287 0.005 . 25 6 9 VAL C C 176.885 0.000 . 26 6 9 VAL CA C 62.744 0.035 . 27 6 9 VAL CB C 31.942 0.029 . 28 6 9 VAL N N 124.789 0.056 . 29 7 10 VAL H H 8.256 0.025 . 30 7 10 VAL C C 175.424 0.000 . 31 7 10 VAL CA C 64.450 0.047 . 32 7 10 VAL CB C 31.430 0.007 . 33 7 10 VAL N N 126.562 0.011 . 34 8 11 MET H H 7.526 0.014 . 35 8 11 MET CA C 52.939 0.013 . 36 8 11 MET CB C 32.624 0.000 . 37 8 11 MET N N 130.479 0.084 . 38 9 12 PRO CA C 58.843 0.000 . 39 11 14 MET H H 8.107 0.008 . 40 11 14 MET C C 175.906 0.000 . 41 11 14 MET CA C 55.917 0.013 . 42 11 14 MET CB C 34.613 0.028 . 43 11 14 MET N N 120.136 0.015 . 44 12 15 LYS H H 7.403 0.003 . 45 12 15 LYS C C 177.182 0.000 . 46 12 15 LYS CA C 61.323 0.019 . 47 12 15 LYS CB C 32.187 0.019 . 48 12 15 LYS N N 119.242 0.040 . 49 13 16 ASP H H 8.366 0.006 . 50 13 16 ASP C C 178.678 0.000 . 51 13 16 ASP CA C 57.958 0.012 . 52 13 16 ASP CB C 39.932 0.016 . 53 13 16 ASP N N 118.165 0.012 . 54 14 17 ALA H H 8.125 0.009 . 55 14 17 ALA C C 181.650 0.000 . 56 14 17 ALA CA C 54.870 0.019 . 57 14 17 ALA CB C 17.849 0.009 . 58 14 17 ALA N N 124.132 0.016 . 59 15 18 VAL H H 8.162 0.004 . 60 15 18 VAL C C 177.276 0.000 . 61 15 18 VAL CA C 67.350 0.024 . 62 15 18 VAL CB C 31.391 0.021 . 63 15 18 VAL N N 119.730 0.062 . 64 16 19 ILE H H 8.450 0.004 . 65 16 19 ILE C C 177.825 0.000 . 66 16 19 ILE CA C 62.983 0.018 . 67 16 19 ILE CB C 34.931 0.019 . 68 16 19 ILE N N 120.167 0.012 . 69 17 20 GLN H H 8.335 0.010 . 70 17 20 GLN C C 177.521 0.000 . 71 17 20 GLN CA C 59.316 0.011 . 72 17 20 GLN CB C 28.026 0.009 . 73 17 20 GLN N N 118.879 0.022 . 74 18 21 HIS H H 7.673 0.025 . 75 18 21 HIS C C 177.376 0.000 . 76 18 21 HIS CA C 60.155 0.037 . 77 18 21 HIS CB C 27.583 0.055 . 78 18 21 HIS N N 117.374 0.108 . 79 19 22 LEU H H 8.166 0.051 . 80 19 22 LEU C C 180.040 0.000 . 81 19 22 LEU CA C 57.598 0.036 . 82 19 22 LEU CB C 41.356 0.064 . 83 19 22 LEU N N 120.602 0.287 . 84 20 23 ARG H H 8.333 0.095 . 85 20 23 ARG C C 179.806 0.000 . 86 20 23 ARG CA C 59.420 0.051 . 87 20 23 ARG CB C 31.468 0.060 . 88 20 23 ARG N N 120.551 0.194 . 89 21 24 ASP H H 7.793 0.207 . 90 21 24 ASP C C 178.343 0.000 . 91 21 24 ASP CA C 57.026 0.014 . 92 21 24 ASP CB C 41.702 0.058 . 93 21 24 ASP N N 118.504 0.734 . 94 22 25 SER H H 7.978 0.046 . 95 22 25 SER C C 172.776 0.000 . 96 22 25 SER CA C 59.342 0.017 . 97 22 25 SER CB C 64.969 0.078 . 98 22 25 SER N N 110.749 0.450 . 99 23 26 PHE H H 8.203 0.044 . 100 23 26 PHE C C 176.159 0.000 . 101 23 26 PHE CA C 61.036 0.018 . 102 23 26 PHE CB C 44.264 0.000 . 103 23 26 PHE N N 121.315 0.296 . 104 24 27 PHE H H 8.193 0.013 . 105 24 27 PHE C C 176.984 0.000 . 106 24 27 PHE CA C 59.242 0.036 . 107 24 27 PHE CB C 37.937 0.008 . 108 24 27 PHE N N 117.549 0.154 . 109 25 28 ALA H H 8.889 0.449 . 110 25 28 ALA C C 177.333 0.000 . 111 25 28 ALA CA C 52.834 0.023 . 112 25 28 ALA CB C 19.782 0.089 . 113 25 28 ALA N N 115.876 0.015 . 114 26 29 ASP H H 7.078 0.079 . 115 26 29 ASP C C 175.313 0.000 . 116 26 29 ASP CA C 54.528 0.028 . 117 26 29 ASP CB C 43.672 0.033 . 118 26 29 ASP N N 114.434 0.162 . 119 27 30 GLU H H 6.911 0.006 . 120 27 30 GLU CA C 55.553 0.002 . 121 27 30 GLU CB C 29.547 0.000 . 122 27 30 GLU N N 127.404 0.014 . 123 28 31 PRO C C 178.916 0.000 . 124 28 31 PRO CA C 66.894 0.024 . 125 28 31 PRO CB C 32.589 0.000 . 126 29 32 LEU H H 8.710 0.043 . 127 29 32 LEU C C 177.772 0.000 . 128 29 32 LEU CA C 57.852 0.007 . 129 29 32 LEU CB C 40.769 0.038 . 130 29 32 LEU N N 119.253 0.530 . 131 30 33 ASN H H 7.944 0.003 . 132 30 33 ASN C C 179.303 0.000 . 133 30 33 ASN CA C 55.731 0.010 . 134 30 33 ASN CB C 37.508 0.018 . 135 30 33 ASN N N 120.486 0.012 . 136 31 34 LYS H H 8.922 0.015 . 137 31 34 LYS C C 179.491 0.000 . 138 31 34 LYS CA C 59.107 0.053 . 139 31 34 LYS CB C 32.540 0.064 . 140 31 34 LYS N N 120.727 0.240 . 141 32 35 ALA H H 7.933 0.104 . 142 32 35 ALA C C 180.261 0.000 . 143 32 35 ALA CA C 55.123 0.050 . 144 32 35 ALA CB C 18.836 0.029 . 145 32 35 ALA N N 122.160 0.307 . 146 33 36 VAL H H 7.702 0.131 . 147 33 36 VAL C C 176.411 0.000 . 148 33 36 VAL CA C 60.995 0.045 . 149 33 36 VAL CB C 33.038 0.050 . 150 33 36 VAL N N 109.306 0.105 . 151 34 37 GLY H H 7.913 0.030 . 152 34 37 GLY C C 176.163 0.000 . 153 34 37 GLY CA C 46.924 0.059 . 154 34 37 GLY N N 112.581 0.074 . 155 35 38 LEU H H 8.113 0.070 . 156 35 38 LEU C C 176.153 0.000 . 157 35 38 LEU CA C 58.645 0.104 . 158 35 38 LEU CB C 43.669 0.121 . 159 35 38 LEU N N 120.913 0.454 . 160 36 39 CYS H H 7.878 0.227 . 161 36 39 CYS C C 172.741 0.000 . 162 36 39 CYS CA C 56.523 0.040 . 163 36 39 CYS CB C 30.457 0.053 . 164 36 39 CYS N N 110.215 1.423 . 165 37 40 GLU H H 8.347 0.004 . 166 37 40 GLU C C 176.508 0.000 . 167 37 40 GLU CA C 54.692 0.072 . 168 37 40 GLU CB C 31.677 0.053 . 169 37 40 GLU N N 120.752 1.184 . 170 38 41 ARG H H 8.803 0.083 . 171 38 41 ARG C C 177.487 0.000 . 172 38 41 ARG CA C 59.035 0.053 . 173 38 41 ARG CB C 30.002 0.081 . 174 38 41 ARG N N 123.888 0.436 . 175 39 42 GLY H H 8.421 0.138 . 176 39 42 GLY C C 173.519 0.000 . 177 39 42 GLY CA C 45.582 0.093 . 178 39 42 GLY N N 113.751 0.551 . 179 40 43 GLN H H 7.906 0.002 . 180 40 43 GLN CA C 53.014 0.000 . 181 40 43 GLN CB C 29.434 0.000 . 182 40 43 GLN N N 120.825 0.018 . 183 41 44 PRO C C 177.332 0.000 . 184 41 44 PRO CA C 62.593 0.070 . 185 41 44 PRO CB C 33.314 0.000 . 186 42 45 HIS H H 8.306 0.015 . 187 42 45 HIS C C 174.947 0.000 . 188 42 45 HIS CA C 58.781 0.039 . 189 42 45 HIS CB C 33.305 0.034 . 190 42 45 HIS N N 122.103 0.345 . 191 43 46 ALA H H 8.288 0.004 . 192 43 46 ALA C C 179.799 0.000 . 193 43 46 ALA CA C 56.215 0.037 . 194 43 46 ALA CB C 18.126 0.058 . 195 43 46 ALA N N 129.171 0.025 . 196 44 47 ALA H H 8.010 0.010 . 197 44 47 ALA C C 181.006 0.000 . 198 44 47 ALA CA C 55.378 0.037 . 199 44 47 ALA CB C 17.730 0.069 . 200 44 47 ALA N N 120.679 0.047 . 201 45 48 LEU H H 9.984 0.089 . 202 45 48 LEU C C 180.485 0.000 . 203 45 48 LEU CA C 58.313 0.050 . 204 45 48 LEU CB C 41.955 0.092 . 205 45 48 LEU N N 122.139 0.387 . 206 46 49 GLU H H 8.645 0.034 . 207 46 49 GLU C C 178.580 0.000 . 208 46 49 GLU CA C 61.158 0.034 . 209 46 49 GLU CB C 28.341 0.044 . 210 46 49 GLU N N 119.227 0.094 . 211 47 50 ARG H H 8.267 0.030 . 212 47 50 ARG C C 179.609 0.000 . 213 47 50 ARG CA C 60.458 0.067 . 214 47 50 ARG CB C 30.071 0.083 . 215 47 50 ARG N N 119.835 0.202 . 216 48 51 LEU H H 7.377 0.005 . 217 48 51 LEU C C 180.536 0.000 . 218 48 51 LEU CA C 58.335 0.053 . 219 48 51 LEU CB C 41.916 0.070 . 220 48 51 LEU N N 120.443 0.174 . 221 49 52 CYS H H 8.309 0.033 . 222 49 52 CYS C C 176.860 0.000 . 223 49 52 CYS CA C 64.750 0.039 . 224 49 52 CYS CB C 26.791 0.047 . 225 49 52 CYS N N 119.879 0.153 . 226 50 53 LEU H H 9.051 0.015 . 227 50 53 LEU C C 179.333 0.000 . 228 50 53 LEU CA C 58.724 0.050 . 229 50 53 LEU CB C 41.561 0.039 . 230 50 53 LEU N N 122.552 0.138 . 231 51 54 ALA H H 8.001 0.020 . 232 51 54 ALA C C 181.065 0.000 . 233 51 54 ALA CA C 55.261 0.068 . 234 51 54 ALA CB C 17.770 0.052 . 235 51 54 ALA N N 121.916 0.047 . 236 52 55 THR H H 8.216 0.024 . 237 52 55 THR C C 177.677 0.000 . 238 52 55 THR CA C 66.937 0.064 . 239 52 55 THR CB C 68.395 0.096 . 240 52 55 THR N N 115.760 0.046 . 241 53 56 MET H H 8.513 0.011 . 242 53 56 MET C C 178.257 0.000 . 243 53 56 MET CA C 60.828 0.048 . 244 53 56 MET CB C 34.840 0.006 . 245 53 56 MET N N 120.779 0.146 . 246 54 57 THR H H 7.769 0.016 . 247 54 57 THR C C 174.728 0.000 . 248 54 57 THR CA C 65.396 0.036 . 249 54 57 THR CB C 69.188 0.090 . 250 54 57 THR N N 113.842 0.144 . 251 55 58 ASP H H 7.560 0.009 . 252 55 58 ASP C C 177.218 0.000 . 253 55 58 ASP CA C 57.094 0.094 . 254 55 58 ASP CB C 40.801 0.067 . 255 55 58 ASP N N 120.253 0.047 . 256 56 59 GLY H H 7.808 0.002 . 257 56 59 GLY C C 174.347 0.000 . 258 56 59 GLY CA C 47.313 0.073 . 259 56 59 GLY N N 105.416 0.057 . 260 57 60 LEU H H 8.355 0.012 . 261 57 60 LEU C C 175.096 0.000 . 262 57 60 LEU CA C 53.161 0.059 . 263 57 60 LEU CB C 44.512 0.121 . 264 57 60 LEU N N 118.144 0.196 . 265 58 61 SER H H 8.278 0.027 . 266 58 61 SER C C 173.051 0.000 . 267 58 61 SER CA C 60.524 0.061 . 268 58 61 SER CB C 63.019 0.079 . 269 58 61 SER N N 116.769 0.100 . 270 59 62 ILE H H 8.889 0.010 . 271 59 62 ILE C C 173.520 0.000 . 272 59 62 ILE CA C 59.955 0.053 . 273 59 62 ILE CB C 43.191 0.056 . 274 59 62 ILE N N 122.094 0.011 . 275 60 63 ALA H H 9.356 0.020 . 276 60 63 ALA C C 174.902 0.000 . 277 60 63 ALA CA C 49.753 0.050 . 278 60 63 ALA CB C 22.026 0.090 . 279 60 63 ALA N N 126.328 0.067 . 280 61 64 ALA H H 8.491 0.022 . 281 61 64 ALA C C 175.251 0.000 . 282 61 64 ALA CA C 49.645 0.084 . 283 61 64 ALA CB C 20.750 0.043 . 284 61 64 ALA N N 124.069 0.074 . 285 62 65 MET H H 9.062 0.011 . 286 62 65 MET C C 176.189 0.000 . 287 62 65 MET CA C 53.083 0.062 . 288 62 65 MET CB C 34.168 0.019 . 289 62 65 MET N N 121.574 0.057 . 290 63 66 ASP H H 8.684 0.003 . 291 63 66 ASP C C 177.021 0.000 . 292 63 66 ASP CA C 52.670 0.072 . 293 63 66 ASP CB C 42.065 0.012 . 294 63 66 ASP N N 121.200 0.111 . 295 64 67 GLY H H 9.012 0.015 . 296 64 67 GLY C C 174.238 0.000 . 297 64 67 GLY CA C 47.517 0.066 . 298 64 67 GLY N N 115.878 0.015 . 299 65 68 ASP H H 8.550 0.006 . 300 65 68 ASP C C 175.680 0.000 . 301 65 68 ASP CA C 53.997 0.064 . 302 65 68 ASP CB C 40.947 0.035 . 303 65 68 ASP N N 125.860 0.028 . 304 66 69 LYS H H 7.937 0.005 . 305 66 69 LYS C C 175.238 0.000 . 306 66 69 LYS CA C 55.533 0.041 . 307 66 69 LYS CB C 33.371 0.038 . 308 66 69 LYS N N 121.010 0.023 . 309 67 70 VAL H H 8.578 0.035 . 310 67 70 VAL C C 176.009 0.000 . 311 67 70 VAL CA C 62.414 0.059 . 312 67 70 VAL CB C 32.110 0.074 . 313 67 70 VAL N N 124.576 0.056 . 314 68 71 LEU H H 9.255 0.009 . 315 68 71 LEU C C 176.518 0.000 . 316 68 71 LEU CA C 55.263 0.072 . 317 68 71 LEU CB C 43.763 0.079 . 318 68 71 LEU N N 127.785 0.021 . 319 69 72 GLY H H 7.400 0.002 . 320 69 72 GLY C C 171.095 0.000 . 321 69 72 GLY CA C 47.031 0.059 . 322 69 72 GLY N N 104.719 0.187 . 323 70 73 VAL H H 9.052 0.072 . 324 70 73 VAL C C 171.945 0.000 . 325 70 73 VAL CA C 59.542 0.033 . 326 70 73 VAL CB C 36.676 0.059 . 327 70 73 VAL N N 115.051 0.705 . 328 71 74 ALA H H 9.167 0.038 . 329 71 74 ALA C C 175.911 0.000 . 330 71 74 ALA CA C 50.279 0.048 . 331 71 74 ALA CB C 21.606 0.041 . 332 71 74 ALA N N 125.768 0.352 . 333 72 75 LEU H H 9.054 0.067 . 334 72 75 LEU C C 174.601 0.000 . 335 72 75 LEU CA C 53.142 0.071 . 336 72 75 LEU CB C 42.054 0.022 . 337 72 75 LEU N N 121.593 0.175 . 338 73 76 ASN H H 7.164 0.062 . 339 73 76 ASN C C 173.572 0.000 . 340 73 76 ASN CA C 51.688 0.045 . 341 73 76 ASN CB C 42.235 0.091 . 342 73 76 ASN N N 122.627 0.087 . 343 74 77 GLY H H 9.450 0.009 . 344 74 77 GLY C C 171.387 0.000 . 345 74 77 GLY CA C 43.362 0.058 . 346 74 77 GLY N N 108.924 0.043 . 347 75 78 ILE H H 8.704 0.032 . 348 75 78 ILE C C 174.679 0.000 . 349 75 78 ILE CA C 61.605 0.040 . 350 75 78 ILE CB C 39.477 0.080 . 351 75 78 ILE N N 119.988 0.042 . 352 76 79 LEU H H 9.293 0.023 . 353 76 79 LEU C C 174.816 0.000 . 354 76 79 LEU CA C 54.104 0.039 . 355 76 79 LEU CB C 45.947 0.073 . 356 76 79 LEU N N 130.887 0.323 . 357 77 80 ARG H H 8.910 0.026 . 358 77 80 ARG C C 176.934 0.000 . 359 77 80 ARG CA C 54.428 0.052 . 360 77 80 ARG CB C 32.549 0.033 . 361 77 80 ARG N N 125.602 0.044 . 362 78 81 HIS H H 8.241 0.013 . 363 78 81 HIS CA C 58.921 0.030 . 364 78 81 HIS CB C 30.337 0.000 . 365 78 81 HIS N N 123.873 0.081 . 366 79 82 GLY C C 175.369 0.000 . 367 80 83 ASP H H 8.059 0.023 . 368 80 83 ASP C C 179.459 0.000 . 369 80 83 ASP CA C 57.728 0.016 . 370 80 83 ASP CB C 41.124 0.000 . 371 80 83 ASP N N 123.127 0.033 . 372 81 84 ILE H H 9.188 0.009 . 373 81 84 ILE C C 177.656 0.000 . 374 81 84 ILE CA C 65.197 0.021 . 375 81 84 ILE CB C 37.932 0.031 . 376 81 84 ILE N N 122.743 0.016 . 377 82 85 GLU H H 9.361 0.022 . 378 82 85 GLU C C 180.099 0.000 . 379 82 85 GLU CA C 61.952 0.023 . 380 82 85 GLU CB C 27.927 0.036 . 381 82 85 GLU N N 120.493 0.019 . 382 83 86 GLN H H 7.742 0.019 . 383 83 86 GLN C C 178.739 0.000 . 384 83 86 GLN CA C 58.841 0.033 . 385 83 86 GLN CB C 28.682 0.013 . 386 83 86 GLN N N 118.797 0.008 . 387 84 87 SER H H 8.463 0.004 . 388 84 87 SER C C 176.232 0.000 . 389 84 87 SER CA C 62.781 0.052 . 390 84 87 SER CB C 61.731 0.029 . 391 84 87 SER N N 119.510 0.045 . 392 85 88 ILE H H 8.154 0.013 . 393 85 88 ILE C C 178.018 0.000 . 394 85 88 ILE CA C 65.836 0.038 . 395 85 88 ILE CB C 38.488 0.011 . 396 85 88 ILE N N 122.900 0.044 . 397 86 89 GLU H H 7.537 0.015 . 398 86 89 GLU C C 179.599 0.000 . 399 86 89 GLU CA C 59.169 0.016 . 400 86 89 GLU CB C 29.121 0.057 . 401 86 89 GLU N N 119.436 0.007 . 402 87 90 LYS H H 7.922 0.025 . 403 87 90 LYS C C 180.509 0.000 . 404 87 90 LYS CA C 59.336 0.021 . 405 87 90 LYS CB C 32.338 0.061 . 406 87 90 LYS N N 118.540 0.017 . 407 88 91 ILE H H 7.901 0.004 . 408 88 91 ILE C C 178.154 0.000 . 409 88 91 ILE CA C 63.511 0.021 . 410 88 91 ILE CB C 37.021 0.018 . 411 88 91 ILE N N 119.512 0.044 . 412 89 92 LYS H H 7.595 0.008 . 413 89 92 LYS C C 177.963 0.000 . 414 89 92 LYS CA C 59.026 0.015 . 415 89 92 LYS CB C 32.506 0.043 . 416 89 92 LYS N N 119.701 0.084 . 417 90 93 GLN H H 7.365 0.010 . 418 90 93 GLN C C 176.198 0.000 . 419 90 93 GLN CA C 55.523 0.039 . 420 90 93 GLN CB C 29.221 0.008 . 421 90 93 GLN N N 114.295 0.011 . 422 91 94 SER H H 7.579 0.013 . 423 91 94 SER CA C 56.822 0.026 . 424 91 94 SER CB C 62.585 0.000 . 425 91 94 SER N N 115.467 0.015 . 426 92 95 THR C C 173.745 0.000 . 427 92 95 THR CA C 61.352 0.015 . 428 92 95 THR CB C 68.719 0.006 . 429 93 96 ASP H H 7.653 0.005 . 430 93 96 ASP C C 175.055 0.000 . 431 93 96 ASP CA C 52.773 0.007 . 432 93 96 ASP CB C 41.109 0.017 . 433 93 96 ASP N N 122.190 0.017 . 434 94 97 GLU H H 8.629 0.005 . 435 94 97 GLU C C 178.676 0.000 . 436 94 97 GLU CA C 59.407 0.022 . 437 94 97 GLU CB C 29.935 0.008 . 438 94 97 GLU N N 124.887 0.033 . 439 95 98 LYS H H 8.035 0.008 . 440 95 98 LYS C C 176.725 0.000 . 441 95 98 LYS CA C 60.586 0.012 . 442 95 98 LYS CB C 33.866 0.028 . 443 95 98 LYS N N 119.048 0.035 . 444 96 99 PHE H H 7.385 0.016 . 445 96 99 PHE C C 177.083 0.000 . 446 96 99 PHE CA C 61.359 0.015 . 447 96 99 PHE CB C 40.176 0.031 . 448 96 99 PHE N N 119.562 0.056 . 449 97 100 ASN H H 8.621 0.002 . 450 97 100 ASN C C 177.410 0.000 . 451 97 100 ASN CA C 55.984 0.021 . 452 97 100 ASN CB C 37.702 0.028 . 453 97 100 ASN N N 116.501 0.088 . 454 98 101 LYS H H 7.818 0.011 . 455 98 101 LYS C C 179.152 0.000 . 456 98 101 LYS CA C 60.110 0.013 . 457 98 101 LYS CB C 32.923 0.006 . 458 98 101 LYS N N 118.134 0.062 . 459 99 102 ILE H H 7.108 0.008 . 460 99 102 ILE C C 176.252 0.000 . 461 99 102 ILE CA C 65.201 0.032 . 462 99 102 ILE CB C 39.054 0.039 . 463 99 102 ILE N N 118.185 0.171 . 464 100 103 PHE H H 7.611 0.034 . 465 100 103 PHE C C 176.923 0.000 . 466 100 103 PHE CA C 63.096 0.014 . 467 100 103 PHE CB C 37.662 0.013 . 468 100 103 PHE N N 114.601 0.142 . 469 101 104 ASN H H 8.741 0.009 . 470 101 104 ASN C C 179.148 0.000 . 471 101 104 ASN CA C 57.589 0.021 . 472 101 104 ASN CB C 38.985 0.006 . 473 101 104 ASN N N 117.444 0.055 . 474 102 105 ILE H H 7.168 0.005 . 475 102 105 ILE C C 175.071 0.000 . 476 102 105 ILE CA C 65.072 0.031 . 477 102 105 ILE CB C 36.697 0.078 . 478 102 105 ILE N N 119.018 0.067 . 479 103 106 LEU H H 6.924 0.005 . 480 103 106 LEU C C 181.220 0.000 . 481 103 106 LEU CA C 58.597 0.013 . 482 103 106 LEU CB C 41.153 0.015 . 483 103 106 LEU N N 119.830 0.168 . 484 104 107 TYR H H 8.762 0.005 . 485 104 107 TYR C C 178.595 0.000 . 486 104 107 TYR CA C 58.032 0.028 . 487 104 107 TYR CB C 37.743 0.011 . 488 104 107 TYR N N 116.189 0.027 . 489 105 108 THR H H 8.148 0.035 . 490 105 108 THR C C 176.402 0.000 . 491 105 108 THR CA C 67.325 0.080 . 492 105 108 THR CB C 68.788 0.008 . 493 105 108 THR N N 114.208 0.045 . 494 106 109 VAL H H 7.893 0.030 . 495 106 109 VAL C C 179.100 0.000 . 496 106 109 VAL CA C 66.513 0.040 . 497 106 109 VAL CB C 30.999 0.018 . 498 106 109 VAL N N 120.753 0.117 . 499 107 110 SER H H 6.948 0.006 . 500 107 110 SER C C 176.981 0.000 . 501 107 110 SER CA C 64.666 0.053 . 502 107 110 SER CB C 63.913 0.027 . 503 107 110 SER N N 113.479 0.050 . 504 108 111 ARG H H 8.837 0.020 . 505 108 111 ARG C C 179.547 0.000 . 506 108 111 ARG CA C 59.833 0.018 . 507 108 111 ARG CB C 29.818 0.035 . 508 108 111 ARG N N 124.743 0.036 . 509 109 112 ASP H H 8.149 0.033 . 510 109 112 ASP C C 177.174 0.000 . 511 109 112 ASP CA C 56.452 0.022 . 512 109 112 ASP CB C 39.699 0.027 . 513 109 112 ASP N N 118.608 0.028 . 514 110 113 LEU H H 7.309 0.004 . 515 110 113 LEU C C 177.388 0.000 . 516 110 113 LEU CA C 55.779 0.015 . 517 110 113 LEU CB C 42.901 0.020 . 518 110 113 LEU N N 118.601 0.013 . 519 111 114 ASN H H 7.988 0.012 . 520 111 114 ASN C C 177.971 0.000 . 521 111 114 ASN CA C 53.548 0.022 . 522 111 114 ASN CB C 37.024 0.027 . 523 111 114 ASN N N 118.427 0.018 . 524 112 115 LEU H H 9.878 0.022 . 525 112 115 LEU C C 178.420 0.000 . 526 112 115 LEU CA C 58.884 0.021 . 527 112 115 LEU CB C 43.842 0.009 . 528 112 115 LEU N N 120.450 0.022 . 529 113 116 PHE H H 7.486 0.008 . 530 113 116 PHE C C 178.460 0.000 . 531 113 116 PHE CA C 61.362 0.017 . 532 113 116 PHE CB C 37.350 0.050 . 533 113 116 PHE N N 114.898 0.022 . 534 114 117 ASN H H 7.754 0.013 . 535 114 117 ASN C C 177.502 0.000 . 536 114 117 ASN CA C 55.473 0.016 . 537 114 117 ASN CB C 39.059 0.023 . 538 114 117 ASN N N 115.263 0.023 . 539 115 118 THR H H 8.317 0.015 . 540 115 118 THR C C 175.354 0.000 . 541 115 118 THR CA C 66.715 0.027 . 542 115 118 THR CB C 68.998 0.119 . 543 115 118 THR N N 115.304 0.026 . 544 116 119 PHE H H 7.645 0.008 . 545 116 119 PHE C C 173.607 0.000 . 546 116 119 PHE CA C 59.030 0.018 . 547 116 119 PHE CB C 39.159 0.006 . 548 116 119 PHE N N 115.311 0.021 . 549 117 120 GLU H H 7.527 0.006 . 550 117 120 GLU C C 175.368 0.000 . 551 117 120 GLU CA C 57.279 0.047 . 552 117 120 GLU CB C 27.051 0.028 . 553 117 120 GLU N N 118.910 0.004 . 554 118 121 VAL H H 8.017 0.029 . 555 118 121 VAL C C 174.915 0.000 . 556 118 121 VAL CA C 58.670 0.041 . 557 118 121 VAL CB C 36.041 0.018 . 558 118 121 VAL N N 109.720 0.046 . 559 119 122 ASP H H 8.820 0.003 . 560 119 122 ASP C C 175.675 0.000 . 561 119 122 ASP CA C 54.277 0.039 . 562 119 122 ASP CB C 42.493 0.033 . 563 119 122 ASP N N 117.623 0.062 . 564 120 123 LEU H H 7.279 0.004 . 565 120 123 LEU C C 175.530 0.000 . 566 120 123 LEU CA C 54.901 0.029 . 567 120 123 LEU CB C 46.726 0.005 . 568 120 123 LEU N N 119.137 0.028 . 569 121 124 ILE H H 9.016 0.006 . 570 121 124 ILE C C 173.885 0.000 . 571 121 124 ILE CA C 60.246 0.060 . 572 121 124 ILE CB C 42.798 0.086 . 573 121 124 ILE N N 122.727 0.059 . 574 122 125 MET H H 7.993 0.017 . 575 122 125 MET C C 173.027 0.000 . 576 122 125 MET CA C 54.911 0.022 . 577 122 125 MET CB C 33.335 0.106 . 578 122 125 MET N N 126.528 0.066 . 579 123 126 GLU H H 9.157 0.006 . 580 123 126 GLU C C 174.894 0.000 . 581 123 126 GLU CA C 53.722 0.013 . 582 123 126 GLU CB C 33.664 0.015 . 583 123 126 GLU N N 127.532 0.198 . 584 124 127 CYS H H 8.172 0.075 . 585 124 127 CYS C C 175.763 0.000 . 586 124 127 CYS CA C 58.446 0.010 . 587 124 127 CYS CB C 27.244 0.047 . 588 124 127 CYS N N 127.988 0.273 . 589 125 128 ARG H H 8.723 0.115 . 590 125 128 ARG C C 175.827 0.000 . 591 125 128 ARG CA C 59.684 0.021 . 592 125 128 ARG CB C 31.347 0.012 . 593 125 128 ARG N N 129.299 0.412 . 594 126 129 ILE H H 7.315 0.056 . 595 126 129 ILE C C 174.262 0.000 . 596 126 129 ILE CA C 60.717 0.017 . 597 126 129 ILE CB C 44.584 0.032 . 598 126 129 ILE N N 116.306 0.747 . 599 127 130 ILE H H 7.784 0.040 . 600 127 130 ILE C C 173.591 0.000 . 601 127 130 ILE CA C 59.540 0.031 . 602 127 130 ILE CB C 39.575 0.014 . 603 127 130 ILE N N 125.390 0.211 . 604 128 131 SER H H 8.679 0.031 . 605 128 131 SER CA C 55.925 0.015 . 606 128 131 SER CB C 64.477 0.000 . 607 128 131 SER N N 120.995 0.224 . 608 129 132 VAL C C 175.271 0.000 . 609 129 132 VAL CA C 61.182 0.012 . 610 129 132 VAL CB C 36.840 0.000 . 611 130 133 HIS H H 9.167 0.049 . 612 130 133 HIS C C 176.669 0.000 . 613 130 133 HIS CA C 58.779 0.015 . 614 130 133 HIS CB C 32.224 0.050 . 615 130 133 HIS N N 126.963 0.609 . 616 131 134 GLU H H 8.679 0.021 . 617 131 134 GLU CA C 60.206 0.036 . 618 131 134 GLU CB C 29.762 0.000 . 619 131 134 GLU N N 127.771 0.135 . 620 132 135 ASN C C 175.679 0.000 . 621 132 135 ASN CA C 54.630 0.014 . 622 132 135 ASN CB C 38.245 0.017 . 623 133 136 ALA H H 8.537 0.101 . 624 133 136 ALA C C 176.850 0.000 . 625 133 136 ALA CA C 51.256 0.021 . 626 133 136 ALA CB C 20.470 0.010 . 627 133 136 ALA N N 121.576 0.039 . 628 134 137 ARG H H 7.193 0.146 . 629 134 137 ARG CA C 58.145 0.005 . 630 134 137 ARG CB C 30.993 0.000 . 631 134 137 ARG N N 119.831 0.159 . 632 135 138 GLY C C 175.191 0.000 . 633 135 138 GLY CA C 46.183 0.020 . 634 136 139 ARG H H 8.623 0.091 . 635 136 139 ARG CA C 55.453 0.010 . 636 136 139 ARG CB C 31.654 0.000 . 637 136 139 ARG N N 118.750 0.517 . 638 137 140 GLY C C 176.397 0.000 . 639 137 140 GLY CA C 46.315 0.011 . 640 138 141 LEU H H 8.728 0.261 . 641 138 141 LEU C C 177.875 0.000 . 642 138 141 LEU CA C 58.139 0.020 . 643 138 141 LEU CB C 42.376 0.016 . 644 138 141 LEU N N 121.945 0.622 . 645 139 142 ALA H H 8.521 0.033 . 646 139 142 ALA C C 178.620 0.000 . 647 139 142 ALA CA C 56.215 0.025 . 648 139 142 ALA CB C 18.564 0.005 . 649 139 142 ALA N N 121.609 0.055 . 650 140 143 LYS H H 8.064 0.050 . 651 140 143 LYS C C 177.597 0.000 . 652 140 143 LYS CA C 59.754 0.032 . 653 140 143 LYS CB C 32.405 0.013 . 654 140 143 LYS N N 117.130 0.268 . 655 141 144 GLU H H 7.686 0.012 . 656 141 144 GLU C C 178.834 0.000 . 657 141 144 GLU CA C 58.865 0.016 . 658 141 144 GLU CB C 29.264 0.018 . 659 141 144 GLU N N 119.098 0.109 . 660 142 145 LEU H H 8.798 0.139 . 661 142 145 LEU C C 179.721 0.000 . 662 142 145 LEU CA C 58.311 0.011 . 663 142 145 LEU CB C 42.390 0.031 . 664 142 145 LEU N N 119.734 0.476 . 665 143 146 MET H H 8.104 0.003 . 666 143 146 MET C C 177.331 0.000 . 667 143 146 MET CA C 60.044 0.063 . 668 143 146 MET CB C 31.510 0.029 . 669 143 146 MET N N 121.510 0.001 . 670 144 147 LYS H H 8.912 0.058 . 671 144 147 LYS C C 179.211 0.000 . 672 144 147 LYS CA C 60.617 0.014 . 673 144 147 LYS CB C 32.597 0.015 . 674 144 147 LYS N N 122.728 0.087 . 675 145 148 ARG H H 8.607 0.040 . 676 145 148 ARG C C 179.455 0.000 . 677 145 148 ARG CA C 58.786 0.010 . 678 145 148 ARG CB C 29.501 0.009 . 679 145 148 ARG N N 117.013 0.029 . 680 146 149 SER H H 7.601 0.029 . 681 146 149 SER C C 174.279 0.000 . 682 146 149 SER CA C 63.475 0.042 . 683 146 149 SER CB C 61.284 0.042 . 684 146 149 SER N N 119.699 0.065 . 685 147 150 ILE H H 7.787 0.006 . 686 147 150 ILE C C 177.858 0.000 . 687 147 150 ILE CA C 65.718 0.045 . 688 147 150 ILE CB C 37.509 0.080 . 689 147 150 ILE N N 124.849 0.121 . 690 148 151 ASP H H 7.949 0.041 . 691 148 151 ASP C C 178.166 0.000 . 692 148 151 ASP CA C 57.500 0.016 . 693 148 151 ASP CB C 39.915 0.018 . 694 148 151 ASP N N 119.543 0.057 . 695 149 152 LEU H H 7.690 0.018 . 696 149 152 LEU C C 180.113 0.000 . 697 149 152 LEU CA C 57.865 0.026 . 698 149 152 LEU CB C 42.447 0.038 . 699 149 152 LEU N N 121.022 0.120 . 700 150 153 ALA H H 8.229 0.007 . 701 150 153 ALA C C 179.834 0.000 . 702 150 153 ALA CA C 55.592 0.016 . 703 150 153 ALA CB C 18.267 0.007 . 704 150 153 ALA N N 124.549 0.038 . 705 151 154 ARG H H 8.374 0.015 . 706 151 154 ARG C C 181.136 0.000 . 707 151 154 ARG CA C 59.530 0.036 . 708 151 154 ARG CB C 29.976 0.013 . 709 151 154 ARG N N 118.990 0.042 . 710 152 155 ASP H H 8.694 0.013 . 711 152 155 ASP C C 177.221 0.000 . 712 152 155 ASP CA C 57.139 0.017 . 713 152 155 ASP CB C 40.633 0.003 . 714 152 155 ASP N N 121.360 0.044 . 715 153 156 ASN H H 7.676 0.014 . 716 153 156 ASN C C 172.482 0.000 . 717 153 156 ASN CA C 54.135 0.025 . 718 153 156 ASN CB C 40.087 0.018 . 719 153 156 ASN N N 115.987 0.081 . 720 154 157 GLU H H 7.889 0.012 . 721 154 157 GLU C C 173.075 0.000 . 722 154 157 GLU CA C 57.992 0.031 . 723 154 157 GLU CB C 26.220 0.008 . 724 154 157 GLU N N 111.590 0.120 . 725 155 158 PHE H H 8.063 0.026 . 726 155 158 PHE C C 176.898 0.000 . 727 155 158 PHE CA C 58.862 0.015 . 728 155 158 PHE CB C 39.821 0.005 . 729 155 158 PHE N N 116.939 0.456 . 730 156 159 LYS H H 9.517 0.004 . 731 156 159 LYS C C 176.774 0.000 . 732 156 159 LYS CA C 55.693 0.147 . 733 156 159 LYS CB C 33.316 0.104 . 734 156 159 LYS N N 116.491 0.025 . 735 157 160 LEU H H 7.340 0.005 . 736 157 160 LEU C C 172.551 0.000 . 737 157 160 LEU CA C 54.840 0.054 . 738 157 160 LEU CB C 47.559 0.023 . 739 157 160 LEU N N 120.152 0.068 . 740 158 161 PHE H H 8.560 0.005 . 741 158 161 PHE C C 172.846 0.000 . 742 158 161 PHE CA C 55.835 0.067 . 743 158 161 PHE CB C 43.572 0.087 . 744 158 161 PHE N N 129.427 0.084 . 745 159 162 LYS H H 8.219 0.042 . 746 159 162 LYS C C 172.689 0.000 . 747 159 162 LYS CA C 54.621 0.058 . 748 159 162 LYS CB C 38.448 0.051 . 749 159 162 LYS N N 128.733 0.043 . 750 160 163 VAL H H 9.085 0.041 . 751 160 163 VAL C C 174.074 0.000 . 752 160 163 VAL CA C 61.375 0.067 . 753 160 163 VAL CB C 36.667 0.059 . 754 160 163 VAL N N 125.238 0.171 . 755 161 164 ASP H H 8.895 0.045 . 756 161 164 ASP C C 173.592 0.000 . 757 161 164 ASP CA C 53.570 0.051 . 758 161 164 ASP CB C 39.925 0.019 . 759 161 164 ASP N N 128.842 0.328 . 760 162 165 ALA H H 8.716 0.099 . 761 162 165 ALA C C 177.926 0.000 . 762 162 165 ALA CA C 51.160 0.073 . 763 162 165 ALA CB C 19.078 0.074 . 764 162 165 ALA N N 128.806 0.784 . 765 163 166 THR H H 8.320 0.004 . 766 163 166 THR C C 173.791 0.000 . 767 163 166 THR CA C 62.886 0.069 . 768 163 166 THR CB C 69.800 0.119 . 769 163 166 THR N N 116.851 0.015 . 770 164 167 GLY H H 7.039 0.052 . 771 164 167 GLY C C 172.584 0.000 . 772 164 167 GLY CA C 44.568 0.082 . 773 164 167 GLY N N 103.487 0.213 . 774 165 168 ALA H H 9.685 0.097 . 775 165 168 ALA C C 180.298 0.000 . 776 165 168 ALA CA C 55.247 0.048 . 777 165 168 ALA CB C 18.571 0.007 . 778 165 168 ALA N N 123.751 0.317 . 779 166 169 PHE H H 9.188 0.002 . 780 166 169 PHE C C 177.194 0.000 . 781 166 169 PHE CA C 61.655 0.063 . 782 166 169 PHE CB C 38.635 0.102 . 783 166 169 PHE N N 120.091 0.017 . 784 167 170 SER H H 8.723 0.080 . 785 167 170 SER C C 178.373 0.000 . 786 167 170 SER CA C 61.305 0.102 . 787 167 170 SER CB C 62.511 0.099 . 788 167 170 SER N N 114.081 0.516 . 789 168 171 GLN H H 8.434 0.070 . 790 168 171 GLN C C 177.447 0.000 . 791 168 171 GLN CA C 60.686 0.088 . 792 168 171 GLN CB C 26.971 0.044 . 793 168 171 GLN N N 121.553 0.474 . 794 169 172 ARG H H 8.297 0.037 . 795 169 172 ARG C C 179.905 0.000 . 796 169 172 ARG CA C 59.951 0.058 . 797 169 172 ARG CB C 29.967 0.024 . 798 169 172 ARG N N 119.791 0.063 . 799 170 173 ILE H H 7.798 0.077 . 800 170 173 ILE C C 179.376 0.000 . 801 170 173 ILE CA C 64.131 0.056 . 802 170 173 ILE CB C 36.805 0.034 . 803 170 173 ILE N N 120.123 0.062 . 804 171 174 CYS H H 8.202 0.143 . 805 171 174 CYS C C 177.588 0.000 . 806 171 174 CYS CA C 64.350 0.041 . 807 171 174 CYS CB C 27.863 0.031 . 808 171 174 CYS N N 117.199 0.377 . 809 172 175 ARG H H 8.449 0.044 . 810 172 175 ARG C C 180.452 0.000 . 811 172 175 ARG CA C 59.886 0.019 . 812 172 175 ARG CB C 29.790 0.038 . 813 172 175 ARG N N 119.048 0.141 . 814 173 176 SER H H 8.225 0.092 . 815 173 176 SER C C 174.970 0.000 . 816 173 176 SER CA C 61.411 0.092 . 817 173 176 SER CB C 62.911 0.119 . 818 173 176 SER N N 117.628 0.066 . 819 174 177 LEU H H 7.192 0.035 . 820 174 177 LEU C C 174.719 0.000 . 821 174 177 LEU CA C 54.244 0.054 . 822 174 177 LEU CB C 41.834 0.048 . 823 174 177 LEU N N 123.271 0.308 . 824 175 178 SER H H 7.690 0.011 . 825 175 178 SER C C 174.735 0.000 . 826 175 178 SER CA C 59.847 0.107 . 827 175 178 SER CB C 60.997 0.082 . 828 175 178 SER N N 107.396 0.030 . 829 176 179 LEU H H 7.620 0.080 . 830 176 179 LEU C C 175.995 0.000 . 831 176 179 LEU CA C 58.215 0.051 . 832 176 179 LEU CB C 41.906 0.055 . 833 176 179 LEU N N 120.231 0.116 . 834 177 180 GLU H H 9.280 0.012 . 835 177 180 GLU C C 175.927 0.000 . 836 177 180 GLU CA C 54.762 0.076 . 837 177 180 GLU CB C 32.388 0.033 . 838 177 180 GLU N N 119.472 0.035 . 839 178 181 GLU H H 8.768 0.010 . 840 178 181 GLU C C 175.640 0.000 . 841 178 181 GLU CA C 56.196 0.059 . 842 178 181 GLU CB C 31.153 0.042 . 843 178 181 GLU N N 124.604 0.058 . 844 179 182 LEU H H 9.146 0.013 . 845 179 182 LEU C C 176.407 0.000 . 846 179 182 LEU CA C 55.686 0.050 . 847 179 182 LEU CB C 44.247 0.022 . 848 179 182 LEU N N 129.724 0.231 . 849 180 183 LYS H H 7.235 0.015 . 850 180 183 LYS C C 173.174 0.000 . 851 180 183 LYS CA C 55.087 0.042 . 852 180 183 LYS CB C 37.211 0.067 . 853 180 183 LYS N N 116.567 0.120 . 854 181 184 SER H H 8.475 0.012 . 855 181 184 SER C C 173.827 0.000 . 856 181 184 SER CA C 56.102 0.054 . 857 181 184 SER CB C 65.129 0.083 . 858 181 184 SER N N 120.857 0.061 . 859 182 185 VAL H H 9.040 0.009 . 860 182 185 VAL C C 174.513 0.000 . 861 182 185 VAL CA C 60.909 0.062 . 862 182 185 VAL CB C 34.689 0.035 . 863 182 185 VAL N N 126.087 0.078 . 864 183 186 ARG H H 8.780 0.003 . 865 183 186 ARG C C 178.671 0.000 . 866 183 186 ARG CA C 56.261 0.063 . 867 183 186 ARG CB C 31.095 0.066 . 868 183 186 ARG N N 125.797 0.055 . 869 184 187 TYR H H 7.862 0.011 . 870 184 187 TYR C C 178.299 0.000 . 871 184 187 TYR CA C 60.862 0.066 . 872 184 187 TYR CB C 37.105 0.065 . 873 184 187 TYR N N 123.910 0.075 . 874 185 188 ASP H H 8.912 0.011 . 875 185 188 ASP C C 176.206 0.000 . 876 185 188 ASP CA C 55.053 0.072 . 877 185 188 ASP CB C 39.646 0.074 . 878 185 188 ASP N N 115.508 0.126 . 879 186 189 GLU H H 7.456 0.028 . 880 186 189 GLU C C 175.775 0.324 . 881 186 189 GLU CA C 56.015 0.044 . 882 186 189 GLU CB C 31.159 0.078 . 883 186 189 GLU N N 115.875 0.035 . 884 187 190 TYR H H 7.500 0.025 . 885 187 190 TYR C C 180.070 0.000 . 886 187 190 TYR CA C 57.981 0.054 . 887 187 190 TYR CB C 37.195 0.029 . 888 187 190 TYR N N 125.117 0.306 . 889 188 191 CYS H H 8.258 0.021 . 890 188 191 CYS C C 174.011 0.000 . 891 188 191 CYS CA C 57.261 0.023 . 892 188 191 CYS CB C 32.098 0.042 . 893 188 191 CYS N N 124.199 0.092 . 894 189 192 ASP H H 8.116 0.021 . 895 189 192 ASP C C 177.870 0.000 . 896 189 192 ASP CA C 52.470 0.020 . 897 189 192 ASP CB C 40.973 0.024 . 898 189 192 ASP N N 120.176 0.019 . 899 190 193 GLU H H 8.937 0.009 . 900 190 193 GLU C C 177.303 0.000 . 901 190 193 GLU CA C 59.262 0.055 . 902 190 193 GLU CB C 28.966 0.002 . 903 190 193 GLU N N 117.921 0.005 . 904 191 194 SER H H 8.329 0.012 . 905 191 194 SER C C 174.965 0.000 . 906 191 194 SER CA C 58.773 0.032 . 907 191 194 SER CB C 64.631 0.046 . 908 191 194 SER N N 115.469 0.042 . 909 192 195 GLY H H 8.181 0.013 . 910 192 195 GLY C C 173.731 0.000 . 911 192 195 GLY CA C 45.262 0.068 . 912 192 195 GLY N N 109.875 0.049 . 913 193 196 THR H H 7.877 0.017 . 914 193 196 THR CA C 60.206 0.026 . 915 193 196 THR CB C 69.629 0.000 . 916 193 196 THR N N 119.860 0.040 . 917 194 197 PRO C C 176.850 0.000 . 918 194 197 PRO CA C 63.975 0.011 . 919 194 197 PRO CB C 32.239 0.001 . 920 195 198 ILE H H 8.184 0.019 . 921 195 198 ILE C C 175.774 0.000 . 922 195 198 ILE CA C 63.865 0.023 . 923 195 198 ILE CB C 38.394 0.019 . 924 195 198 ILE N N 126.290 0.257 . 925 196 199 PHE H H 9.589 0.083 . 926 196 199 PHE C C 174.282 0.000 . 927 196 199 PHE CA C 55.822 0.046 . 928 196 199 PHE CB C 41.023 0.023 . 929 196 199 PHE N N 118.652 0.139 . 930 197 200 ARG H H 8.663 0.006 . 931 197 200 ARG C C 174.618 0.000 . 932 197 200 ARG CA C 54.836 0.034 . 933 197 200 ARG CB C 29.235 0.008 . 934 197 200 ARG N N 123.972 0.444 . 935 198 201 VAL H H 7.910 0.063 . 936 198 201 VAL CA C 59.221 0.006 . 937 198 201 VAL CB C 34.161 0.000 . 938 198 201 VAL N N 126.356 0.089 . 939 201 204 PRO C C 174.688 0.000 . 940 201 204 PRO CA C 63.779 0.023 . 941 201 204 PRO CB C 33.770 0.007 . 942 202 205 ASP H H 7.666 0.101 . 943 202 205 ASP C C 176.134 0.000 . 944 202 205 ASP CA C 54.963 0.028 . 945 202 205 ASP CB C 41.652 0.007 . 946 202 205 ASP N N 126.663 0.251 . 947 203 206 HIS H H 11.593 12.705 . 948 203 206 HIS C C 175.510 0.000 . 949 203 206 HIS CA C 57.399 0.019 . 950 203 206 HIS CB C 32.507 0.015 . 951 203 206 HIS N N 116.745 0.011 . 952 204 207 ALA H H 7.799 0.027 . 953 204 207 ALA C C 173.509 0.000 . 954 204 207 ALA CA C 50.761 0.019 . 955 204 207 ALA CB C 22.196 0.002 . 956 204 207 ALA N N 123.631 0.041 . 957 205 208 LEU H H 7.630 0.009 . 958 205 208 LEU C C 175.782 0.000 . 959 205 208 LEU CA C 54.007 0.012 . 960 205 208 LEU CB C 42.861 0.070 . 961 205 208 LEU N N 121.194 0.128 . 962 206 209 CYS H H 8.154 0.030 . 963 206 209 CYS C C 173.362 0.000 . 964 206 209 CYS CA C 57.009 0.004 . 965 206 209 CYS CB C 31.329 0.012 . 966 206 209 CYS N N 123.396 0.074 . 967 207 210 VAL H H 8.716 0.035 . 968 207 210 VAL C C 174.578 0.000 . 969 207 210 VAL CA C 63.136 0.014 . 970 207 210 VAL CB C 31.837 0.047 . 971 207 210 VAL N N 126.120 0.029 . 972 208 211 MET H H 9.052 0.021 . 973 208 211 MET C C 175.339 0.000 . 974 208 211 MET CA C 52.508 0.013 . 975 208 211 MET CB C 34.079 0.017 . 976 208 211 MET N N 127.789 0.042 . 977 209 212 ILE H H 9.168 0.029 . 978 209 212 ILE C C 174.668 0.000 . 979 209 212 ILE CA C 57.427 0.025 . 980 209 212 ILE CB C 44.461 0.054 . 981 209 212 ILE N N 114.619 0.033 . 982 210 213 LEU H H 8.917 0.017 . 983 210 213 LEU C C 175.596 0.000 . 984 210 213 LEU CA C 54.148 0.013 . 985 210 213 LEU CB C 47.898 0.068 . 986 210 213 LEU N N 122.802 0.129 . 987 211 214 LYS H H 8.615 0.006 . 988 211 214 LYS C C 174.797 0.000 . 989 211 214 LYS CA C 56.893 0.022 . 990 211 214 LYS CB C 32.494 0.027 . 991 211 214 LYS N N 127.656 0.015 . 992 212 215 LEU H H 7.586 0.009 . 993 212 215 LEU CA C 52.005 0.005 . 994 212 215 LEU CB C 44.694 0.000 . 995 212 215 LEU N N 123.797 0.123 . stop_ save_