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 3k6g_1_E DATA FIRST_RESID 281 DATA SEQUENCE TTIGXXTLKA AFKTLSGAQD SEAAFAKLDQ KDLVLP 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 281 T HA 0.000 nan 4.350 nan 0.000 0.228 281 T C 0.000 174.707 174.700 0.012 0.000 1.109 281 T CA 0.000 62.106 62.100 0.010 0.000 1.349 281 T CB 0.000 68.874 68.868 0.010 0.000 0.612 282 T N 3.111 117.673 114.554 0.013 0.000 2.993 282 T HA 0.568 4.918 4.350 0.000 0.000 0.312 282 T C -0.435 174.277 174.700 0.019 0.000 1.115 282 T CA -0.662 61.448 62.100 0.016 0.000 1.027 282 T CB 1.115 69.992 68.868 0.014 0.000 1.116 282 T HN 0.537 nan 8.240 nan 0.000 0.464 283 I N 2.695 123.280 120.570 0.025 0.000 2.304 283 I HA 0.439 4.609 4.170 0.000 0.000 0.291 283 I C 1.363 177.501 176.117 0.035 0.000 1.018 283 I CA -0.552 60.767 61.300 0.031 0.000 1.260 283 I CB 1.016 39.040 38.000 0.040 0.000 1.390 283 I HN 0.750 nan 8.210 nan 0.000 0.475 288 L N 2.564 123.802 121.223 0.024 0.000 2.046 288 L HA 0.200 4.540 4.340 0.000 0.000 0.208 288 L C 2.257 179.133 176.870 0.010 0.000 1.077 288 L CA 2.278 57.167 54.840 0.083 0.000 0.747 288 L CB -0.326 41.837 42.059 0.173 0.000 0.896 288 L HN 0.215 nan 8.230 nan 0.000 0.432 289 K N -0.834 119.404 120.400 -0.271 0.000 2.057 289 K HA -0.158 4.162 4.320 0.000 0.000 0.207 289 K C 1.978 178.395 176.600 -0.305 0.000 1.049 289 K CA 1.289 57.091 56.287 -0.808 0.000 0.931 289 K CB -0.224 31.647 32.500 -1.048 0.000 0.714 289 K HN 0.430 nan 8.250 nan 0.000 0.440 290 A N 1.019 123.739 122.820 -0.166 0.000 1.902 290 A HA -0.080 4.240 4.320 0.000 0.000 0.217 290 A C 2.321 179.883 177.584 -0.038 0.000 1.181 290 A CA 1.782 53.768 52.037 -0.086 0.000 0.623 290 A CB -0.779 18.184 19.000 -0.061 0.000 0.818 290 A HN 0.485 nan 8.150 nan 0.000 0.443 291 A N -1.046 121.772 122.820 -0.002 0.000 1.877 291 A HA -0.045 4.275 4.320 0.000 0.000 0.216 291 A C 2.061 179.672 177.584 0.046 0.000 1.186 291 A CA 1.621 53.674 52.037 0.026 0.000 0.620 291 A CB -0.768 18.266 19.000 0.056 0.000 0.822 291 A HN 0.708 nan 8.150 nan 0.000 0.443 292 F N 0.886 120.823 119.950 -0.021 0.000 2.095 292 F HA -0.172 4.355 4.527 0.000 0.000 0.298 292 F C 2.114 177.917 175.800 0.005 0.000 1.104 292 F CA 2.245 60.264 58.000 0.032 0.000 1.232 292 F CB -0.175 38.908 39.000 0.138 0.000 0.987 292 F HN 0.127 nan 8.300 nan 0.000 0.475 293 K N -0.632 119.728 120.400 -0.065 0.000 2.148 293 K HA -0.108 4.213 4.320 0.000 0.000 0.204 293 K C 1.943 178.442 176.600 -0.170 0.000 1.050 293 K CA 1.689 57.893 56.287 -0.138 0.000 0.942 293 K CB -0.436 32.048 32.500 -0.028 0.000 0.724 293 K HN 0.273 nan 8.250 nan 0.000 0.446 294 T N 1.672 116.152 114.554 -0.124 0.000 2.777 294 T HA -0.045 4.305 4.350 0.000 0.000 0.266 294 T C 1.741 176.365 174.700 -0.127 0.000 1.040 294 T CA 0.982 63.023 62.100 -0.098 0.000 1.141 294 T CB -0.013 68.818 68.868 -0.061 0.000 0.868 294 T HN 0.119 nan 8.240 nan 0.000 0.444 295 L N 0.592 121.713 121.223 -0.170 0.000 2.375 295 L HA 0.206 4.547 4.340 0.000 0.000 0.215 295 L C 1.459 178.181 176.870 -0.247 0.000 1.108 295 L CA -0.120 54.618 54.840 -0.169 0.000 0.830 295 L CB -0.164 41.823 42.059 -0.121 0.000 0.959 295 L HN 0.114 nan 8.230 nan 0.000 0.457 296 S N 0.254 115.691 115.700 -0.438 0.000 2.562 296 S HA 0.214 4.684 4.470 0.000 0.000 0.281 296 S C 1.119 175.582 174.600 -0.228 0.000 1.333 296 S CA 0.005 57.919 58.200 -0.477 0.000 1.052 296 S CB 1.348 64.022 63.200 -0.877 0.000 0.884 296 S HN 0.310 nan 8.310 nan 0.000 0.506 297 G N 2.687 111.401 108.800 -0.143 0.000 3.233 297 G HA2 0.486 4.446 3.960 0.000 0.000 0.234 297 G HA3 0.486 4.446 3.960 0.000 0.000 0.234 297 G C 0.369 175.244 174.900 -0.040 0.000 1.137 297 G CA 0.250 45.305 45.100 -0.074 0.000 0.763 297 G HN 1.004 nan 8.290 nan 0.000 0.549 298 A N 0.471 123.271 122.820 -0.034 0.000 2.445 298 A HA 0.391 4.711 4.320 0.000 0.000 0.242 298 A C 1.470 179.062 177.584 0.014 0.000 1.075 298 A CA 0.052 52.099 52.037 0.018 0.000 0.777 298 A CB 0.422 19.468 19.000 0.077 0.000 1.013 298 A HN 0.471 nan 8.150 nan 0.000 0.493 299 Q N 0.301 120.115 119.800 0.023 0.000 2.230 299 Q HA -0.033 4.307 4.340 0.000 0.000 0.202 299 Q C -0.356 175.661 176.000 0.029 0.000 0.963 299 Q CA 1.204 57.018 55.803 0.018 0.000 0.866 299 Q CB 0.112 28.860 28.738 0.017 0.000 0.931 299 Q HN 0.619 nan 8.270 nan 0.000 0.452 300 D N 0.757 121.187 120.400 0.049 0.000 2.412 300 D HA 0.099 4.739 4.640 0.000 0.000 0.276 300 D C 0.334 176.701 176.300 0.111 0.000 1.196 300 D CA -0.168 53.871 54.000 0.065 0.000 0.905 300 D CB 0.967 41.802 40.800 0.059 0.000 1.081 300 D HN 0.160 nan 8.370 nan 0.000 0.502 301 S N 1.837 117.608 115.700 0.118 0.000 2.423 301 S HA -0.170 4.300 4.470 0.000 0.000 0.231 301 S C 1.658 176.447 174.600 0.314 0.000 1.014 301 S CA 0.663 59.001 58.200 0.229 0.000 0.965 301 S CB 0.167 63.429 63.200 0.105 0.000 0.785 301 S HN 0.320 nan 8.310 nan 0.000 0.495 302 E N 2.593 122.903 120.200 0.183 0.000 2.051 302 E HA 0.003 4.353 4.350 0.000 0.000 0.192 302 E C 2.093 178.802 176.600 0.182 0.000 0.991 302 E CA 1.562 58.061 56.400 0.164 0.000 0.799 302 E CB -0.912 28.843 29.700 0.092 0.000 0.748 302 E HN 0.580 nan 8.360 nan 0.000 0.449 303 A N 0.651 123.553 122.820 0.136 0.000 1.930 303 A HA 0.003 4.323 4.320 0.000 0.000 0.217 303 A C 2.414 180.062 177.584 0.107 0.000 1.175 303 A CA 1.940 54.038 52.037 0.102 0.000 0.627 303 A CB -0.942 18.102 19.000 0.073 0.000 0.815 303 A HN 0.385 nan 8.150 nan 0.000 0.443 304 A N -1.149 121.775 122.820 0.172 0.000 1.902 304 A HA -0.056 4.264 4.320 0.000 0.000 0.217 304 A C 2.045 179.646 177.584 0.028 0.000 1.181 304 A CA 1.597 53.737 52.037 0.172 0.000 0.623 304 A CB -0.709 18.509 19.000 0.364 0.000 0.818 304 A HN 0.638 nan 8.150 nan 0.000 0.443 305 F N 0.898 120.776 119.950 -0.120 0.000 2.134 305 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 305 F C 2.535 178.207 175.800 -0.213 0.000 1.097 305 F CA 1.108 58.867 58.000 -0.402 0.000 1.264 305 F CB -0.386 38.461 39.000 -0.256 0.000 1.001 305 F HN 0.249 nan 8.300 nan 0.000 0.479 306 A N -0.057 122.767 122.820 0.007 0.000 1.908 306 A HA -0.259 4.061 4.320 0.000 0.000 0.218 306 A C 2.248 179.745 177.584 -0.146 0.000 1.181 306 A CA 1.997 54.001 52.037 -0.054 0.000 0.627 306 A CB -0.821 18.199 19.000 0.034 0.000 0.818 306 A HN 0.443 nan 8.150 nan 0.000 0.445 307 K N -0.432 119.898 120.400 -0.117 0.000 2.057 307 K HA -0.032 4.288 4.320 0.000 0.000 0.207 307 K C 1.848 178.339 176.600 -0.183 0.000 1.049 307 K CA 1.339 57.559 56.287 -0.112 0.000 0.931 307 K CB -0.316 32.147 32.500 -0.060 0.000 0.714 307 K HN 0.500 nan 8.250 nan 0.000 0.440 308 L N 0.433 121.480 121.223 -0.294 0.000 2.083 308 L HA -0.209 4.131 4.340 0.000 0.000 0.209 308 L C 2.103 178.753 176.870 -0.367 0.000 1.083 308 L CA 1.402 56.031 54.840 -0.352 0.000 0.752 308 L CB -0.439 41.304 42.059 -0.526 0.000 0.899 308 L HN 0.300 nan 8.230 nan 0.000 0.433 309 D N -0.495 119.631 120.400 -0.456 0.000 2.183 309 D HA -0.224 4.417 4.640 0.000 0.000 0.203 309 D C 2.227 178.409 176.300 -0.196 0.000 0.969 309 D CA 0.960 54.748 54.000 -0.352 0.000 0.842 309 D CB 0.179 40.756 40.800 -0.372 0.000 0.957 309 D HN 0.312 nan 8.370 nan 0.000 0.484 310 Q N -0.353 119.349 119.800 -0.162 0.000 2.096 310 Q HA -0.063 4.277 4.340 0.000 0.000 0.197 310 Q C 0.010 175.957 176.000 -0.088 0.000 0.964 310 Q CA 0.540 56.282 55.803 -0.101 0.000 0.838 310 Q CB 0.159 28.850 28.738 -0.077 0.000 0.906 310 Q HN -0.074 nan 8.270 nan 0.000 0.444 311 K N 2.551 122.892 120.400 -0.099 0.000 2.218 311 K HA 0.158 4.478 4.320 0.000 0.000 0.276 311 K C -0.746 175.807 176.600 -0.077 0.000 1.022 311 K CA -0.234 56.007 56.287 -0.077 0.000 0.946 311 K CB 0.850 33.307 32.500 -0.071 0.000 1.000 311 K HN 0.193 nan 8.250 nan 0.000 0.468 312 D N 1.364 121.730 120.400 -0.057 0.000 2.372 312 D HA 0.028 4.668 4.640 0.000 0.000 0.243 312 D C 0.102 176.372 176.300 -0.050 0.000 1.121 312 D CA -0.443 53.526 54.000 -0.051 0.000 0.898 312 D CB 0.651 41.428 40.800 -0.038 0.000 1.202 312 D HN 0.169 nan 8.370 nan 0.000 0.428 313 L N 2.120 123.315 121.223 -0.048 0.000 2.367 313 L HA 0.235 4.575 4.340 0.000 0.000 0.275 313 L C -0.929 175.924 176.870 -0.029 0.000 1.129 313 L CA 0.015 54.830 54.840 -0.042 0.000 0.839 313 L CB 0.855 42.889 42.059 -0.040 0.000 1.133 313 L HN 0.092 nan 8.230 nan 0.000 0.453 314 V N 6.772 126.671 119.914 -0.024 0.000 2.482 314 V HA 0.358 4.478 4.120 0.000 0.000 0.295 314 V C 0.079 176.165 176.094 -0.012 0.000 1.026 314 V CA -0.661 61.629 62.300 -0.017 0.000 0.856 314 V CB 1.426 33.239 31.823 -0.015 0.000 1.001 314 V HN 0.661 nan 8.190 nan 0.000 0.424 315 L N 5.165 126.383 121.223 -0.009 0.000 2.436 315 L HA 0.426 4.766 4.340 0.000 0.000 0.265 315 L C -1.211 175.658 176.870 -0.002 0.000 1.168 315 L CA -1.342 53.495 54.840 -0.005 0.000 0.815 315 L CB 0.134 42.191 42.059 -0.003 0.000 1.109 315 L HN 0.480 nan 8.230 nan 0.000 0.462 316 P HA 0.000 nan 4.420 nan 0.000 0.216 316 P CA 0.000 63.101 63.100 0.002 0.000 0.800 316 P CB 0.000 31.702 31.700 0.004 0.000 0.726