REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tii_1_C DATA FIRST_RESID 195 DATA SEQUENCE TTCASLTNKL SQHDLADFKK YIKRKFTLMT LLSINN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 195 T HA 0.000 nan 4.350 nan 0.000 0.228 195 T C 0.000 174.699 174.700 -0.002 0.000 1.109 195 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 195 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 196 T N -1.662 112.892 114.554 -0.001 0.000 2.824 196 T HA 0.379 4.729 4.350 0.000 0.000 0.277 196 T C 1.677 176.377 174.700 -0.000 0.000 0.975 196 T CA -0.054 62.045 62.100 -0.000 0.000 0.966 196 T CB 1.073 69.941 68.868 0.000 0.000 1.054 196 T HN 1.031 nan 8.240 nan 0.000 0.533 197 C N 0.930 120.230 119.300 -0.000 0.000 2.432 197 C HA 0.070 4.530 4.460 0.000 0.000 0.277 197 C C 3.155 178.145 174.990 0.001 0.000 1.249 197 C CA 1.301 60.319 59.018 -0.000 0.000 1.725 197 C CB -1.955 25.784 27.740 -0.001 0.000 2.028 197 C HN 0.994 nan 8.230 nan 0.000 0.477 198 A N 0.437 123.258 122.820 0.001 0.000 1.851 198 A HA -0.151 4.169 4.320 0.000 0.000 0.216 198 A C 2.379 179.966 177.584 0.004 0.000 1.195 198 A CA 2.650 54.689 52.037 0.002 0.000 0.622 198 A CB -1.258 17.744 19.000 0.002 0.000 0.831 198 A HN 0.666 nan 8.150 nan 0.000 0.444 199 S N -0.528 115.174 115.700 0.003 0.000 2.370 199 S HA -0.166 4.304 4.470 0.000 0.000 0.226 199 S C 1.832 176.435 174.600 0.005 0.000 1.033 199 S CA 1.554 59.757 58.200 0.005 0.000 1.011 199 S CB -0.453 62.749 63.200 0.003 0.000 0.852 199 S HN 0.427 nan 8.310 nan 0.000 0.457 200 L N 1.620 122.845 121.223 0.003 0.000 2.141 200 L HA -0.029 4.311 4.340 0.000 0.000 0.209 200 L C 2.255 179.129 176.870 0.006 0.000 1.094 200 L CA 1.671 56.512 54.840 0.002 0.000 0.763 200 L CB -1.261 40.797 42.059 -0.001 0.000 0.908 200 L HN 0.208 nan 8.230 nan 0.000 0.437 201 T N -0.549 114.009 114.554 0.006 0.000 2.701 201 T HA -0.178 4.172 4.350 0.000 0.000 0.263 201 T C 1.688 176.396 174.700 0.014 0.000 1.040 201 T CA 1.584 63.689 62.100 0.008 0.000 1.147 201 T CB -0.342 68.529 68.868 0.005 0.000 0.865 201 T HN 0.410 nan 8.240 nan 0.000 0.426 202 N N 1.163 119.871 118.700 0.013 0.000 2.036 202 N HA -0.151 4.589 4.740 0.000 0.000 0.195 202 N C 1.756 177.282 175.510 0.027 0.000 1.037 202 N CA 1.787 54.847 53.050 0.017 0.000 0.855 202 N CB -0.219 38.276 38.487 0.014 0.000 1.033 202 N HN 0.350 nan 8.380 nan 0.000 0.423 203 K N -0.037 120.378 120.400 0.025 0.000 2.044 203 K HA -0.113 4.207 4.320 0.000 0.000 0.210 203 K C 2.020 178.652 176.600 0.053 0.000 1.049 203 K CA 1.411 57.718 56.287 0.033 0.000 0.927 203 K CB -0.233 32.277 32.500 0.016 0.000 0.713 203 K HN 0.247 nan 8.250 nan 0.000 0.443 204 L N 0.252 121.501 121.223 0.043 0.000 2.056 204 L HA -0.150 4.190 4.340 0.000 0.000 0.207 204 L C 2.484 179.407 176.870 0.089 0.000 1.078 204 L CA 1.122 56.000 54.840 0.063 0.000 0.749 204 L CB -0.357 41.723 42.059 0.035 0.000 0.901 204 L HN 0.178 nan 8.230 nan 0.000 0.433 205 S N -0.750 114.983 115.700 0.055 0.000 2.368 205 S HA -0.177 4.293 4.470 0.000 0.000 0.225 205 S C 1.969 176.601 174.600 0.052 0.000 1.030 205 S CA 1.011 59.236 58.200 0.042 0.000 0.999 205 S CB -0.158 63.056 63.200 0.022 0.000 0.844 205 S HN 0.412 nan 8.310 nan 0.000 0.459 206 Q N 0.472 120.310 119.800 0.063 0.000 2.124 206 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 206 Q C 1.974 178.024 176.000 0.084 0.000 0.977 206 Q CA 1.160 57.001 55.803 0.064 0.000 0.850 206 Q CB -0.562 28.213 28.738 0.062 0.000 0.901 206 Q HN 0.718 nan 8.270 nan 0.000 0.429 207 H N 0.784 119.869 119.070 0.026 0.000 2.389 207 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 207 H C 0.892 176.245 175.328 0.042 0.000 1.081 207 H CA 1.233 57.300 56.048 0.030 0.000 1.345 207 H CB 0.573 30.348 29.762 0.022 0.000 1.393 207 H HN 0.146 nan 8.280 nan 0.000 0.520 208 D N 0.774 121.181 120.400 0.011 0.000 2.117 208 D HA -0.138 4.502 4.640 0.000 0.000 0.197 208 D C 2.372 178.670 176.300 -0.003 0.000 0.987 208 D CA 0.508 54.495 54.000 -0.022 0.000 0.829 208 D CB -0.348 40.464 40.800 0.020 0.000 0.961 208 D HN 0.277 nan 8.370 nan 0.000 0.460 209 L N 1.125 122.362 121.223 0.023 0.000 1.976 209 L HA -0.089 4.251 4.340 0.000 0.000 0.209 209 L C 2.164 179.087 176.870 0.088 0.000 1.071 209 L CA 2.031 56.918 54.840 0.078 0.000 0.746 209 L CB -1.126 40.967 42.059 0.057 0.000 0.890 209 L HN 0.001 nan 8.230 nan 0.000 0.432 210 A N -0.759 122.068 122.820 0.013 0.000 1.927 210 A HA -0.292 4.028 4.320 0.000 0.000 0.220 210 A C 2.012 179.575 177.584 -0.035 0.000 1.185 210 A CA 2.221 54.251 52.037 -0.013 0.000 0.639 210 A CB -1.030 17.948 19.000 -0.038 0.000 0.820 210 A HN 0.582 nan 8.150 nan 0.000 0.451 211 D N -1.589 118.749 120.400 -0.103 0.000 2.144 211 D HA -0.088 4.552 4.640 0.000 0.000 0.200 211 D C 1.554 177.891 176.300 0.061 0.000 0.978 211 D CA 1.083 55.039 54.000 -0.074 0.000 0.833 211 D CB -0.369 40.334 40.800 -0.162 0.000 0.961 211 D HN 0.481 nan 8.370 nan 0.000 0.470 212 F N 1.855 121.796 119.950 -0.016 0.000 2.113 212 F HA -0.094 4.434 4.527 0.000 0.000 0.297 212 F C 1.968 177.833 175.800 0.108 0.000 1.103 212 F CA 1.344 59.378 58.000 0.057 0.000 1.248 212 F CB -0.037 38.977 39.000 0.023 0.000 0.999 212 F HN -0.209 nan 8.300 nan 0.000 0.475 213 K N 0.336 120.715 120.400 -0.035 0.000 2.063 213 K HA -0.202 4.119 4.320 0.000 0.000 0.208 213 K C 2.091 178.612 176.600 -0.132 0.000 1.048 213 K CA 1.857 58.069 56.287 -0.124 0.000 0.928 213 K CB -0.228 32.269 32.500 -0.005 0.000 0.713 213 K HN 0.294 nan 8.250 nan 0.000 0.442 214 K N -0.094 120.272 120.400 -0.056 0.000 2.057 214 K HA -0.194 4.126 4.320 0.000 0.000 0.207 214 K C 2.144 178.722 176.600 -0.037 0.000 1.049 214 K CA 1.373 57.639 56.287 -0.034 0.000 0.931 214 K CB -0.298 32.201 32.500 -0.001 0.000 0.714 214 K HN 0.165 nan 8.250 nan 0.000 0.440 215 Y N 2.067 122.269 120.300 -0.162 0.000 2.128 215 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 215 Y C 1.938 177.722 175.900 -0.193 0.000 1.154 215 Y CA 1.298 59.302 58.100 -0.160 0.000 1.149 215 Y CB -0.182 38.177 38.460 -0.168 0.000 0.976 215 Y HN -0.083 nan 8.280 nan 0.000 0.505 216 I N 0.721 121.024 120.570 -0.445 0.000 2.179 216 I HA -0.281 3.889 4.170 0.000 0.000 0.242 216 I C 2.316 178.288 176.117 -0.241 0.000 1.088 216 I CA 1.512 62.546 61.300 -0.443 0.000 1.357 216 I CB -1.188 36.552 38.000 -0.434 0.000 1.051 216 I HN 0.272 nan 8.210 nan 0.000 0.409 217 K N 0.456 120.758 120.400 -0.164 0.000 2.097 217 K HA -0.147 4.173 4.320 0.000 0.000 0.206 217 K C 2.186 178.785 176.600 -0.002 0.000 1.049 217 K CA 1.195 57.452 56.287 -0.050 0.000 0.933 217 K CB -0.113 32.358 32.500 -0.047 0.000 0.717 217 K HN 0.375 nan 8.250 nan 0.000 0.442 218 R N 0.533 120.984 120.500 -0.083 0.000 2.119 218 R HA -0.036 4.304 4.340 0.000 0.000 0.222 218 R C 2.330 178.556 176.300 -0.123 0.000 1.088 218 R CA 0.801 56.856 56.100 -0.076 0.000 0.984 218 R CB -0.051 30.212 30.300 -0.062 0.000 0.884 218 R HN 0.098 nan 8.270 nan 0.000 0.447 219 K N 0.415 120.674 120.400 -0.235 0.000 2.057 219 K HA -0.140 4.181 4.320 0.000 0.000 0.206 219 K C 1.880 178.402 176.600 -0.130 0.000 1.050 219 K CA 1.180 57.319 56.287 -0.246 0.000 0.935 219 K CB -0.117 32.120 32.500 -0.439 0.000 0.715 219 K HN 0.021 nan 8.250 nan 0.000 0.439 220 F N 1.806 121.643 119.950 -0.188 0.000 2.069 220 F HA -0.241 4.287 4.527 0.001 0.000 0.298 220 F C 2.066 177.809 175.800 -0.095 0.000 1.113 220 F CA 2.084 60.009 58.000 -0.125 0.000 1.214 220 F CB -0.826 38.105 39.000 -0.116 0.000 0.978 220 F HN -0.032 nan 8.300 nan 0.000 0.474 221 T N 1.701 116.177 114.554 -0.130 0.000 2.665 221 T HA -0.266 4.084 4.350 0.000 0.000 0.268 221 T C 1.850 176.405 174.700 -0.243 0.000 1.035 221 T CA 1.867 63.854 62.100 -0.188 0.000 1.151 221 T CB -0.732 68.122 68.868 -0.023 0.000 0.862 221 T HN 0.323 nan 8.240 nan 0.000 0.438 222 L N 0.644 121.758 121.223 -0.182 0.000 2.046 222 L HA -0.014 4.326 4.340 0.000 0.000 0.208 222 L C 2.181 178.943 176.870 -0.179 0.000 1.077 222 L CA 1.762 56.513 54.840 -0.148 0.000 0.747 222 L CB -0.596 41.397 42.059 -0.110 0.000 0.896 222 L HN 0.163 nan 8.230 nan 0.000 0.432 223 M N -1.282 118.179 119.600 -0.231 0.000 2.229 223 M HA -0.115 4.365 4.480 0.000 0.000 0.264 223 M C 2.158 178.297 176.300 -0.268 0.000 1.063 223 M CA 1.711 56.880 55.300 -0.217 0.000 1.114 223 M CB -1.628 30.852 32.600 -0.200 0.000 1.387 223 M HN 0.277 nan 8.290 nan 0.000 0.420 224 T N 1.627 115.925 114.554 -0.427 0.000 2.737 224 T HA -0.041 4.309 4.350 0.000 0.000 0.265 224 T C 2.057 176.628 174.700 -0.215 0.000 1.038 224 T CA 1.041 62.908 62.100 -0.388 0.000 1.144 224 T CB -0.277 68.249 68.868 -0.571 0.000 0.866 224 T HN 0.311 nan 8.240 nan 0.000 0.434 225 L N 0.387 121.500 121.223 -0.183 0.000 2.131 225 L HA -0.014 4.326 4.340 0.000 0.000 0.210 225 L C 2.413 179.228 176.870 -0.092 0.000 1.092 225 L CA 0.689 55.461 54.840 -0.113 0.000 0.759 225 L CB -0.506 41.499 42.059 -0.091 0.000 0.903 225 L HN 0.217 nan 8.230 nan 0.000 0.435 226 L N -0.986 120.176 121.223 -0.101 0.000 2.093 226 L HA -0.124 4.216 4.340 0.000 0.000 0.208 226 L C 2.531 179.359 176.870 -0.070 0.000 1.085 226 L CA 1.530 56.324 54.840 -0.077 0.000 0.755 226 L CB -0.198 41.815 42.059 -0.077 0.000 0.904 226 L HN 0.057 nan 8.230 nan 0.000 0.435 227 S N 0.015 115.663 115.700 -0.087 0.000 2.357 227 S HA -0.063 4.407 4.470 0.000 0.000 0.221 227 S C 1.850 176.416 174.600 -0.056 0.000 1.031 227 S CA 1.531 59.689 58.200 -0.071 0.000 0.982 227 S CB -0.436 62.713 63.200 -0.085 0.000 0.853 227 S HN 0.679 nan 8.310 nan 0.000 0.458 228 I N -0.932 119.600 120.570 -0.063 0.000 3.428 228 I HA 0.168 4.338 4.170 0.000 0.000 0.286 228 I C -0.097 175.998 176.117 -0.037 0.000 1.287 228 I CA 0.288 61.560 61.300 -0.046 0.000 1.396 228 I CB -0.130 37.842 38.000 -0.047 0.000 1.062 228 I HN 0.007 nan 8.210 nan 0.000 0.471 229 N N 3.119 121.795 118.700 -0.040 0.000 2.456 229 N HA 0.272 5.012 4.740 0.000 0.000 0.288 229 N C -0.526 174.968 175.510 -0.027 0.000 1.059 229 N CA -0.396 52.635 53.050 -0.032 0.000 0.946 229 N CB 1.025 39.492 38.487 -0.034 0.000 1.150 229 N HN 0.300 nan 8.380 nan 0.000 0.479 230 N N 0.000 118.687 118.700 -0.021 0.000 1.763 230 N HA 0.000 4.740 4.740 0.000 0.000 0.220 230 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 230 N CB 0.000 38.478 38.487 -0.014 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667