data_27707 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Domain 4 of Suilysin ; _BMRB_accession_number 27707 _BMRB_flat_file_name bmr27707.str _Entry_type original _Submission_date 2018-11-28 _Accession_date 2018-11-28 _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 Jen Freda . . 2 Haselhorst Thomas . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 103 "13C chemical shifts" 203 "15N chemical shifts" 102 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-02-22 original BMRB . stop_ _Original_release_date 2018-11-30 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; All major cholesterol-dependent cytolysins use glycans as cellular receptors. ; _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 Shewell Lucy . . 2 Day Christopher . . 3 Reijneveld Josephine . . 4 Jen Freda . . 5 Haselhorst Thomas . . 6 Atack John . . 7 Lawrence Sara . . 8 Parker Michael . . 9 Brouwer Stephan . . 10 Gillen Christine . . 11 Kobe Boston . . 12 Nizet Victor . . 13 'von Itztein' Mark . . 14 Walker Mark . . 15 Paton Adrienne . . 16 Paton James . . 17 Jennings Michael . . stop_ _Journal_abbreviation 'Not known' _Journal_volume . _Journal_issue . _Journal_CSD . _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 'SLY domain4' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'doamin 4' $Streptococcus_suis_suilysin_doamin_4 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_Streptococcus_suis_suilysin_doamin_4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Streptococcus_suis_suilysin_doamin_4 _Molecular_mass . _Mol_thiol_state unknown _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 110 _Mol_residue_sequence ; MSALTLDHSGAYVAKYNITW EEVSYNEAGEEVWEPKAWDK NGVNLTSHWSETIQIPGNAR NLHVNIQECTGLAWEWWRTV YDKDLPLVGQRKITIWGTTL YPQYADEVIE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 SER 3 ALA 4 LEU 5 THR 6 LEU 7 ASP 8 HIS 9 SER 10 GLY 11 ALA 12 TYR 13 VAL 14 ALA 15 LYS 16 TYR 17 ASN 18 ILE 19 THR 20 TRP 21 GLU 22 GLU 23 VAL 24 SER 25 TYR 26 ASN 27 GLU 28 ALA 29 GLY 30 GLU 31 GLU 32 VAL 33 TRP 34 GLU 35 PRO 36 LYS 37 ALA 38 TRP 39 ASP 40 LYS 41 ASN 42 GLY 43 VAL 44 ASN 45 LEU 46 THR 47 SER 48 HIS 49 TRP 50 SER 51 GLU 52 THR 53 ILE 54 GLN 55 ILE 56 PRO 57 GLY 58 ASN 59 ALA 60 ARG 61 ASN 62 LEU 63 HIS 64 VAL 65 ASN 66 ILE 67 GLN 68 GLU 69 CYS 70 THR 71 GLY 72 LEU 73 ALA 74 TRP 75 GLU 76 TRP 77 TRP 78 ARG 79 THR 80 VAL 81 TYR 82 ASP 83 LYS 84 ASP 85 LEU 86 PRO 87 LEU 88 VAL 89 GLY 90 GLN 91 ARG 92 LYS 93 ILE 94 THR 95 ILE 96 TRP 97 GLY 98 THR 99 THR 100 LEU 101 TYR 102 PRO 103 GLN 104 TYR 105 ALA 106 ASP 107 GLU 108 VAL 109 ILE 110 GLU 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 $Streptococcus_suis_suilysin_doamin_4 . 1307 bacteria terrabacteria Streptococcus suis 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 $Streptococcus_suis_suilysin_doamin_4 'recombinant technology' . Escherichia coli 'Streptococcus suis' pET15b 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 $Streptococcus_suis_suilysin_doamin_4 0.5mM mM '[U-100% 13C; U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version . loop_ _Vendor _Address _Electronic_address Varian . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Agilent _Model DD2 _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_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.4 . 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' 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 'doamin 4' _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 H H 8.242 0.003 1 2 1 1 MET C C 34.088 0.043 1 3 1 1 MET CA C 56.447 0.000 1 4 1 1 MET N N 120.397 0.040 1 5 2 2 SER H H 9.201 0.001 1 6 2 2 SER C C 65.043 0.000 1 7 2 2 SER CA C 57.339 0.029 1 8 2 2 SER N N 119.630 0.034 1 9 3 3 ALA H H 7.991 0.005 1 10 3 3 ALA C C 20.926 0.000 1 11 3 3 ALA CA C 50.946 0.035 1 12 3 3 ALA N N 127.407 0.042 1 13 4 4 LEU H H 9.147 0.001 1 14 4 4 LEU C C 43.819 0.000 1 15 4 4 LEU CA C 48.445 4.726 1 16 4 4 LEU N N 128.511 0.014 1 17 5 5 THR H H 9.488 0.001 1 18 5 5 THR C C 69.701 0.000 1 19 5 5 THR CA C 62.561 0.036 1 20 5 5 THR N N 125.766 0.036 1 21 6 6 LEU H H 8.762 0.002 1 22 6 6 LEU C C 43.545 0.023 1 23 6 6 LEU CA C 52.568 0.032 1 24 6 6 LEU N N 128.039 0.027 1 25 7 7 ASP H H 8.463 0.002 1 26 7 7 ASP C C 44.973 0.005 1 27 7 7 ASP CA C 53.691 0.037 1 28 7 7 ASP N N 122.283 0.031 1 29 8 8 HIS H H 9.845 0.001 1 30 8 8 HIS C C 32.088 0.015 1 31 8 8 HIS CA C 54.343 0.120 1 32 8 8 HIS N N 131.563 0.012 1 33 9 9 SER H H 9.038 0.002 1 34 9 9 SER C C 65.217 0.022 1 35 9 9 SER CA C 58.268 0.006 1 36 9 9 SER N N 121.991 0.013 1 37 10 10 GLY H H 9.524 0.002 1 38 10 10 GLY CA C 44.476 0.031 1 39 10 10 GLY N N 111.038 0.011 1 40 11 11 ALA H H 8.145 0.001 1 41 11 11 ALA C C 16.709 0.092 1 42 11 11 ALA CA C 50.532 0.023 1 43 11 11 ALA N N 129.021 0.013 1 44 12 12 TYR H H 7.234 0.002 1 45 12 12 TYR C C 39.381 0.092 1 46 12 12 TYR CA C 54.570 0.000 1 47 12 12 TYR N N 113.721 0.032 1 48 13 13 VAL H H 9.354 0.004 1 49 13 13 VAL C C 32.525 0.084 1 50 13 13 VAL CA C 62.818 0.032 1 51 13 13 VAL N N 124.597 0.035 1 52 14 14 ALA H H 9.216 0.002 1 53 14 14 ALA C C 23.032 0.000 1 54 14 14 ALA CA C 49.869 0.030 1 55 14 14 ALA N N 129.592 0.023 1 56 15 15 LYS H H 8.480 0.002 1 57 15 15 LYS C C 36.914 0.034 1 58 15 15 LYS CA C 55.345 0.028 1 59 15 15 LYS N N 113.591 0.061 1 60 16 16 TYR H H 10.244 0.003 1 61 16 16 TYR C C 42.895 0.050 1 62 16 16 TYR CA C 57.337 0.024 1 63 16 16 TYR N N 123.836 0.036 1 64 17 17 ASN H H 9.303 0.001 1 65 17 17 ASN C C 42.042 0.011 1 66 17 17 ASN CA C 54.096 0.022 1 67 17 17 ASN N N 119.089 0.044 1 68 18 18 ILE H H 10.333 0.001 1 69 18 18 ILE C C 39.679 0.019 1 70 18 18 ILE CA C 61.107 0.004 1 71 18 18 ILE N N 129.239 0.022 1 72 19 19 THR H H 8.993 0.001 1 73 19 19 THR C C 72.936 0.064 1 74 19 19 THR CA C 59.843 0.016 1 75 19 19 THR N N 119.563 0.046 1 76 20 20 TRP H H 8.251 0.001 1 77 20 20 TRP C C 29.311 0.078 1 78 20 20 TRP CA C 58.012 0.039 1 79 20 20 TRP N N 117.311 0.052 1 80 21 21 GLU H H 9.252 0.003 1 81 21 21 GLU C C 34.850 0.052 1 82 21 21 GLU CA C 55.243 0.023 1 83 21 21 GLU N N 118.167 0.034 1 84 22 22 GLU H H 8.794 0.001 1 85 22 22 GLU C C 34.545 0.000 1 86 22 22 GLU CA C 54.792 0.075 1 87 22 22 GLU N N 119.290 0.041 1 88 23 23 VAL H H 8.310 0.001 1 89 23 23 VAL C C 31.786 0.038 1 90 23 23 VAL CA C 59.581 0.003 1 91 23 23 VAL N N 124.138 0.041 1 92 24 24 SER H H 8.224 0.002 1 93 24 24 SER C C 65.241 0.047 1 94 24 24 SER CA C 56.496 0.045 1 95 24 24 SER N N 122.283 0.044 1 96 25 25 TYR H H 8.233 0.001 1 97 25 25 TYR C C 41.183 0.043 1 98 25 25 TYR CA C 56.484 0.030 1 99 25 25 TYR N N 116.999 0.032 1 100 26 26 ASN H H 8.380 0.001 1 101 26 26 ASN C C 38.621 0.028 1 102 26 26 ASN CA C 50.854 0.029 1 103 26 26 ASN N N 120.907 0.080 1 104 27 27 GLU H H 8.936 0.002 1 105 27 27 GLU C C 28.991 0.017 1 106 27 27 GLU CA C 59.490 0.040 1 107 27 27 GLU N N 119.300 0.032 1 108 28 28 ALA H H 7.543 0.001 1 109 28 28 ALA C C 18.858 0.065 1 110 28 28 ALA CA C 51.816 0.029 1 111 28 28 ALA N N 120.568 0.036 1 112 29 29 GLY H H 8.303 0.001 1 113 29 29 GLY CA C 45.423 0.030 1 114 29 29 GLY N N 107.851 0.029 1 115 30 30 GLU H H 8.047 0.001 1 116 30 30 GLU C C 30.272 0.055 1 117 30 30 GLU CA C 55.145 0.009 1 118 30 30 GLU N N 120.520 0.038 1 119 31 31 GLU H H 8.463 0.001 1 120 31 31 GLU C C 30.971 0.051 1 121 31 31 GLU CA C 56.573 0.006 1 122 31 31 GLU N N 120.710 0.040 1 123 32 32 VAL H H 8.579 0.001 1 124 32 32 VAL C C 34.078 0.058 1 125 32 32 VAL CA C 61.428 0.015 1 126 32 32 VAL N N 125.509 0.022 1 127 33 33 TRP H H 8.664 0.001 1 128 33 33 TRP C C 30.328 0.046 1 129 33 33 TRP CA C 56.309 0.002 1 130 33 33 TRP N N 127.224 0.038 1 131 34 34 GLU H H 9.390 0.001 1 132 34 34 GLU C C 32.967 0.000 1 133 34 34 GLU CA C 52.718 0.000 1 134 34 34 GLU N N 125.168 0.041 1 135 35 35 PRO C C 32.380 0.023 1 136 35 35 PRO CA C 62.992 0.026 1 137 36 36 LYS H H 8.928 0.001 1 138 36 36 LYS C C 34.414 0.052 1 139 36 36 LYS CA C 52.671 0.039 1 140 36 36 LYS N N 122.781 0.050 1 141 37 37 ALA H H 7.743 0.001 1 142 37 37 ALA C C 22.541 0.079 1 143 37 37 ALA CA C 49.951 0.024 1 144 37 37 ALA N N 121.736 0.061 1 145 38 38 TRP H H 7.670 0.001 1 146 38 38 TRP C C 29.234 0.058 1 147 38 38 TRP CA C 56.885 0.005 1 148 38 38 TRP N N 123.832 0.030 1 149 39 39 ASP H H 8.628 0.001 1 150 39 39 ASP C C 39.963 0.000 1 151 39 39 ASP CA C 56.553 0.000 1 152 39 39 ASP N N 129.602 0.050 1 153 40 40 LYS H H 55.105 0.000 1 154 40 40 LYS C C 29.538 0.004 1 155 41 41 ASN H H 7.340 0.000 1 156 41 41 ASN C C 36.909 0.030 1 157 41 41 ASN CA C 53.842 0.006 1 158 41 41 ASN N N 122.226 0.014 1 159 42 42 GLY H H 9.054 0.002 1 160 42 42 GLY CA C 46.205 0.024 1 161 42 42 GLY N N 110.874 0.016 1 162 43 43 VAL H H 7.644 0.001 1 163 43 43 VAL C C 32.214 0.038 1 164 43 43 VAL CA C 63.270 0.013 1 165 43 43 VAL N N 123.032 0.044 1 166 44 44 ASN H H 8.804 0.002 1 167 44 44 ASN C C 38.132 0.041 1 168 44 44 ASN CA C 53.176 0.046 1 169 44 44 ASN N N 125.257 0.036 1 170 45 45 LEU H H 9.637 0.002 1 171 45 45 LEU C C 45.514 0.027 1 172 45 45 LEU CA C 54.611 0.030 1 173 45 45 LEU N N 127.796 0.035 1 174 46 46 THR H H 8.160 0.001 1 175 46 46 THR C C 71.037 0.044 1 176 46 46 THR CA C 59.726 0.034 1 177 46 46 THR N N 113.579 0.026 1 178 47 47 SER H H 8.377 0.002 1 179 47 47 SER C C 64.039 0.032 1 180 47 47 SER CA C 54.188 0.006 1 181 47 47 SER N N 114.925 0.037 1 182 48 48 HIS H H 7.871 0.001 1 183 48 48 HIS C C 31.228 0.069 1 184 48 48 HIS CA C 58.109 0.008 1 185 48 48 HIS N N 121.340 0.040 1 186 49 49 TRP H H 8.121 0.004 1 187 49 49 TRP C C 32.917 0.094 1 188 49 49 TRP CA C 57.211 0.046 1 189 49 49 TRP N N 130.919 0.038 1 190 50 50 SER H H 7.028 0.002 1 191 50 50 SER C C 65.281 0.048 1 192 50 50 SER CA C 57.047 0.012 1 193 50 50 SER N N 119.224 0.058 1 194 51 51 GLU H H 7.511 0.001 1 195 51 51 GLU C C 35.528 0.062 1 196 51 51 GLU CA C 56.791 0.058 1 197 51 51 GLU N N 121.904 0.026 1 198 52 52 THR H H 8.636 0.002 1 199 52 52 THR C C 70.379 0.097 1 200 52 52 THR CA C 62.102 0.035 1 201 52 52 THR N N 119.813 0.037 1 202 53 53 ILE H H 9.368 0.001 1 203 53 53 ILE C C 40.592 0.021 1 204 53 53 ILE CA C 60.654 0.006 1 205 53 53 ILE N N 131.176 0.019 1 206 54 54 GLN H H 8.508 0.002 1 207 54 54 GLN C C 29.255 0.064 1 208 54 54 GLN CA C 54.437 0.017 1 209 54 54 GLN N N 124.687 0.024 1 210 55 55 ILE H H 8.800 0.002 1 211 55 55 ILE C C 41.390 0.000 1 212 55 55 ILE CA C 57.775 0.000 1 213 55 55 ILE N N 127.185 0.052 1 214 56 56 PRO C C 32.494 0.000 1 215 56 56 PRO CA C 64.223 0.007 1 216 57 57 GLY H H 8.260 0.005 1 217 57 57 GLY CA C 46.490 0.011 1 218 57 57 GLY N N 106.790 0.043 1 219 58 58 ASN H H 8.019 0.005 1 220 58 58 ASN C C 36.961 0.038 1 221 58 58 ASN CA C 51.693 0.007 1 222 58 58 ASN N N 115.601 0.050 1 223 59 59 ALA H H 7.506 0.004 1 224 59 59 ALA C C 21.593 0.086 1 225 59 59 ALA CA C 52.583 0.032 1 226 59 59 ALA N N 120.889 0.037 1 227 60 60 ARG H H 8.961 0.001 1 228 60 60 ARG C C 33.836 0.070 1 229 60 60 ARG CA C 53.896 0.015 1 230 60 60 ARG N N 113.106 0.046 1 231 61 61 ASN H H 8.599 0.001 1 232 61 61 ASN C C 36.042 0.021 1 233 61 61 ASN CA C 53.594 0.120 1 234 61 61 ASN N N 114.865 0.046 1 235 62 62 LEU H H 8.402 0.001 1 236 62 62 LEU C C 41.186 0.022 1 237 62 62 LEU CA C 56.007 0.000 1 238 62 62 LEU N N 120.105 0.031 1 239 63 63 HIS H H 9.718 0.002 1 240 63 63 HIS C C 31.633 0.000 1 241 63 63 HIS CA C 55.330 0.045 1 242 63 63 HIS N N 128.061 0.022 1 243 64 64 VAL H H 7.987 0.001 1 244 64 64 VAL C C 35.358 0.065 1 245 64 64 VAL CA C 61.472 0.012 1 246 64 64 VAL N N 125.747 0.028 1 247 65 65 ASN H H 8.275 0.003 1 248 65 65 ASN C C 44.310 0.030 1 249 65 65 ASN CA C 52.596 0.018 1 250 65 65 ASN N N 126.846 0.071 1 251 66 66 ILE H H 9.355 0.001 1 252 66 66 ILE C C 41.142 0.080 1 253 66 66 ILE CA C 61.098 0.009 1 254 66 66 ILE N N 124.303 0.028 1 255 67 67 GLN H H 8.804 0.004 1 256 67 67 GLN C C 34.805 0.061 1 257 67 67 GLN CA C 54.131 0.014 1 258 67 67 GLN N N 126.243 0.022 1 259 68 68 GLU H H 9.239 0.002 1 260 68 68 GLU C C 30.922 0.030 1 261 68 68 GLU CA C 53.169 0.623 1 262 68 68 GLU N N 116.086 0.039 1 263 69 69 CYS H H 8.378 0.002 1 264 69 69 CYS C C 25.559 0.065 1 265 69 69 CYS CA C 56.677 0.066 1 266 69 69 CYS N N 123.802 0.009 1 267 70 70 THR H H 8.206 0.003 1 268 70 70 THR C C 69.483 0.008 1 269 70 70 THR CA C 62.747 0.064 1 270 70 70 THR N N 119.195 0.059 1 271 71 71 GLY H H 6.600 0.002 1 272 71 71 GLY CA C 45.181 0.030 1 273 71 71 GLY N N 106.809 0.006 1 274 72 72 LEU H H 7.910 0.001 1 275 72 72 LEU C C 40.832 0.017 1 276 72 72 LEU CA C 52.964 0.045 1 277 72 72 LEU N N 121.431 0.035 1 278 73 73 ALA H H 8.525 0.001 1 279 73 73 ALA C C 18.525 0.093 1 280 73 73 ALA CA C 55.080 0.000 1 281 73 73 ALA N N 124.679 0.008 1 282 74 74 TRP H H 6.802 0.002 1 283 74 74 TRP C C 28.115 0.039 1 284 74 74 TRP CA C 56.840 0.010 1 285 74 74 TRP N N 111.028 0.026 1 286 75 75 GLU H H 7.055 0.002 1 287 75 75 GLU C C 29.333 0.000 1 288 75 75 GLU CA C 56.017 0.000 1 289 75 75 GLU N N 124.595 0.026 1 290 76 76 TRP H H 8.508 0.001 1 291 76 76 TRP N N 127.998 0.020 1 292 77 77 TRP C C 31.552 0.000 1 293 77 77 TRP CA C 55.051 0.000 1 294 78 78 ARG H H 9.272 0.002 1 295 78 78 ARG C C 33.836 0.012 1 296 78 78 ARG CA C 54.192 0.051 1 297 78 78 ARG N N 123.416 0.029 1 298 79 79 THR H H 9.340 0.002 1 299 79 79 THR C C 68.714 0.130 1 300 79 79 THR CA C 64.878 0.039 1 301 79 79 THR N N 125.175 0.106 1 302 80 80 VAL H H 9.072 0.003 1 303 80 80 VAL C C 33.846 0.035 1 304 80 80 VAL CA C 62.838 0.001 1 305 80 80 VAL N N 128.658 0.046 1 306 81 81 TYR H H 7.261 0.001 1 307 81 81 TYR C C 42.899 0.060 1 308 81 81 TYR CA C 56.710 0.023 1 309 81 81 TYR N N 119.977 0.010 1 310 82 82 ASP H H 8.155 0.001 1 311 82 82 ASP C C 43.207 0.065 1 312 82 82 ASP CA C 55.048 0.045 1 313 82 82 ASP N N 129.573 0.031 1 314 83 83 LYS H H 8.005 0.001 1 315 83 83 LYS C C 37.631 0.064 1 316 83 83 LYS CA C 56.045 0.009 1 317 83 83 LYS N N 122.587 0.043 1 318 84 84 ASP H H 8.219 0.001 1 319 84 84 ASP C C 41.556 0.054 1 320 84 84 ASP CA C 54.007 0.012 1 321 84 84 ASP N N 122.972 0.019 1 322 85 85 LEU H H 8.268 0.001 1 323 85 85 LEU C C 46.833 0.000 1 324 85 85 LEU CA C 51.228 0.000 1 325 85 85 LEU N N 123.703 0.059 1 326 86 86 PRO C C 32.077 0.000 1 327 86 86 PRO CA C 61.544 0.007 1 328 87 87 LEU H H 8.742 0.001 1 329 87 87 LEU C C 39.809 0.056 1 330 87 87 LEU CA C 55.600 0.050 1 331 87 87 LEU N N 125.029 0.057 1 332 88 88 VAL H H 6.668 0.004 1 333 88 88 VAL C C 33.253 0.094 1 334 88 88 VAL CA C 59.286 0.020 1 335 88 88 VAL N N 115.414 0.045 1 336 89 89 GLY H H 8.908 0.004 1 337 89 89 GLY CA C 48.617 0.079 1 338 89 89 GLY N N 112.659 0.040 1 339 90 90 GLN H H 8.594 0.001 1 340 90 90 GLN C C 32.255 0.032 1 341 90 90 GLN CA C 55.956 0.024 1 342 90 90 GLN N N 119.297 0.047 1 343 91 91 ARG H H 8.448 0.002 1 344 91 91 ARG C C 34.529 0.000 1 345 91 91 ARG CA C 53.667 0.006 1 346 91 91 ARG N N 127.433 0.034 1 347 92 92 LYS H H 9.515 0.001 1 348 92 92 LYS C C 36.061 0.035 1 349 92 92 LYS CA C 54.449 0.068 1 350 92 92 LYS N N 129.057 0.028 1 351 93 93 ILE H H 9.083 0.002 1 352 93 93 ILE C C 39.982 0.034 1 353 93 93 ILE CA C 60.358 0.006 1 354 93 93 ILE N N 128.524 0.030 1 355 94 94 THR H H 9.104 0.002 1 356 94 94 THR C C 70.753 0.026 1 357 94 94 THR CA C 61.582 0.020 1 358 94 94 THR N N 128.517 0.058 1 359 95 95 ILE H H 8.892 0.003 1 360 95 95 ILE C C 39.329 0.016 1 361 95 95 ILE CA C 59.620 0.024 1 362 95 95 ILE N N 118.174 0.056 1 363 96 96 TRP H H 9.041 0.001 1 364 96 96 TRP C C 29.397 0.012 1 365 96 96 TRP CA C 56.600 0.011 1 366 96 96 TRP N N 120.716 0.026 1 367 97 97 GLY H H 9.558 0.005 1 368 97 97 GLY CA C 44.742 0.038 1 369 97 97 GLY N N 115.290 0.041 1 370 98 98 THR H H 7.425 0.002 1 371 98 98 THR C C 72.186 0.000 1 372 98 98 THR CA C 59.660 0.026 1 373 98 98 THR N N 110.923 0.035 1 374 99 99 THR H H 8.706 0.001 1 375 99 99 THR N N 108.807 0.055 1 376 102 102 PRO CA C 63.085 0.022 1 377 103 103 GLN H H 7.859 0.001 1 378 103 103 GLN C C 32.886 0.003 1 379 103 103 GLN CA C 54.083 0.019 1 380 103 103 GLN N N 119.686 0.016 1 381 104 104 TYR H H 7.637 0.001 1 382 104 104 TYR C C 42.823 0.046 1 383 104 104 TYR CA C 56.144 0.011 1 384 104 104 TYR N N 114.043 0.058 1 385 105 105 ALA H H 9.328 0.003 1 386 105 105 ALA C C 22.128 0.073 1 387 105 105 ALA CA C 51.844 0.015 1 388 105 105 ALA N N 122.039 0.036 1 389 106 106 ASP H H 8.781 0.002 1 390 106 106 ASP C C 43.272 0.055 1 391 106 106 ASP CA C 52.927 0.095 1 392 106 106 ASP N N 124.123 0.043 1 393 107 107 GLU H H 8.943 0.001 1 394 107 107 GLU C C 34.059 0.038 1 395 107 107 GLU CA C 54.708 0.025 1 396 107 107 GLU N N 124.150 0.035 1 397 108 108 VAL H H 8.713 0.001 1 398 108 108 VAL C C 32.409 0.051 1 399 108 108 VAL CA C 62.926 0.032 1 400 108 108 VAL N N 124.779 0.023 1 401 109 109 ILE H H 8.484 0.001 1 402 109 109 ILE C C 38.361 0.039 1 403 109 109 ILE CA C 61.166 0.025 1 404 109 109 ILE N N 130.541 0.014 1 405 110 110 GLU H H 8.075 0.000 1 406 110 110 GLU C C 32.081 0.000 1 407 110 110 GLU CA C 58.072 0.000 1 408 110 110 GLU N N 128.503 0.036 1 stop_ save_