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 2nnt_1_B DATA FIRST_RESID 300 DATA SEQUENCE MGATAVSEWT EYKTADGKTF YYNNRTLEST W 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 300 M HA 0.000 4.489 4.480 0.016 0.000 0.227 300 M C 0.000 176.310 176.300 0.017 0.000 1.140 300 M CA 0.000 55.310 55.300 0.016 0.000 0.988 300 M CB 0.000 32.611 32.600 0.018 0.000 1.302 301 G N 1.596 110.407 108.800 0.018 0.000 2.151 301 G HA2 -0.068 3.905 3.960 0.021 0.000 0.183 301 G HA3 -0.068 3.905 3.960 0.021 0.000 0.183 301 G C -0.985 173.927 174.900 0.021 0.000 1.472 301 G CA -0.683 44.429 45.100 0.020 0.000 1.060 301 G HN 0.006 8.306 8.290 0.018 0.000 0.641 302 A N 3.195 126.027 122.820 0.021 0.000 5.757 302 A HA -0.231 4.102 4.320 0.021 0.000 0.240 302 A C -1.512 176.081 177.584 0.016 0.000 2.324 302 A CA -0.117 51.932 52.037 0.020 0.000 0.706 302 A CB -0.291 18.721 19.000 0.021 0.000 0.942 302 A HN 0.165 8.327 8.150 0.021 0.000 0.337 303 T N 1.234 115.795 114.554 0.013 0.000 3.071 303 T HA 0.132 4.487 4.350 0.008 0.000 0.311 303 T C -2.023 172.679 174.700 0.004 0.000 1.042 303 T CA -0.260 61.845 62.100 0.008 0.000 1.028 303 T CB 1.868 70.740 68.868 0.007 0.000 1.068 303 T HN 0.009 8.257 8.240 0.013 0.000 0.451 304 A N 6.060 128.881 122.820 0.002 0.000 2.371 304 A HA 0.320 4.639 4.320 -0.003 0.000 0.311 304 A C -1.756 175.817 177.584 -0.017 0.000 1.068 304 A CA -0.646 51.390 52.037 -0.001 0.000 0.744 304 A CB 1.859 20.866 19.000 0.012 0.000 1.239 304 A HN 0.150 8.302 8.150 0.004 0.000 0.435 305 V N -0.511 119.382 119.914 -0.035 0.000 2.914 305 V HA 0.268 4.344 4.120 -0.072 0.000 0.314 305 V C -1.001 175.024 176.094 -0.114 0.000 1.084 305 V CA -0.719 61.537 62.300 -0.073 0.000 0.963 305 V CB 1.736 33.515 31.823 -0.073 0.000 1.025 305 V HN 0.184 8.357 8.190 -0.028 0.000 0.432 306 S N 5.422 120.991 115.700 -0.218 0.000 2.569 306 S HA 0.308 4.609 4.470 -0.281 0.000 0.280 306 S C -1.736 172.516 174.600 -0.581 0.000 1.111 306 S CA -0.377 57.584 58.200 -0.398 0.000 0.887 306 S CB 1.815 64.707 63.200 -0.514 0.000 1.095 306 S HN 0.209 8.389 8.310 -0.216 0.000 0.476 307 E N 1.872 121.685 120.200 -0.645 0.000 2.314 307 E HA 0.277 4.260 4.350 -0.612 0.000 0.272 307 E C -1.071 175.111 176.600 -0.697 0.000 0.884 307 E CA -0.146 55.898 56.400 -0.594 0.000 0.753 307 E CB 2.226 31.775 29.700 -0.251 0.000 1.213 307 E HN 0.312 8.328 8.360 -0.573 0.000 0.432 308 W N 2.723 124.052 121.300 0.049 0.000 2.319 308 W HA 0.317 5.000 4.660 0.039 0.000 0.288 308 W C -0.477 176.081 176.519 0.067 0.000 0.959 308 W CA -0.863 56.511 57.345 0.047 0.000 1.784 308 W CB -0.415 29.069 29.460 0.040 0.000 1.848 308 W HN 0.171 8.199 8.180 -0.253 0.000 0.408 309 T N 2.755 117.414 114.554 0.176 0.000 2.767 309 T HA 0.259 4.734 4.350 0.209 0.000 0.284 309 T C -0.799 173.997 174.700 0.160 0.000 0.973 309 T CA 0.354 62.553 62.100 0.166 0.000 0.996 309 T CB 1.108 70.043 68.868 0.111 0.000 0.927 309 T HN -0.218 8.101 8.240 0.132 0.000 0.456 310 E N 7.628 127.943 120.200 0.191 0.000 2.325 310 E HA 0.088 4.511 4.350 0.122 0.000 0.248 310 E C -1.552 175.166 176.600 0.196 0.000 0.912 310 E CA -0.286 56.205 56.400 0.152 0.000 0.782 310 E CB 1.238 31.002 29.700 0.106 0.000 1.264 310 E HN 0.256 8.760 8.360 0.239 0.000 0.417 311 Y N 4.509 124.807 120.300 -0.004 0.000 2.417 311 Y HA 0.143 4.700 4.550 0.013 0.000 0.336 311 Y C -0.355 175.531 175.900 -0.023 0.000 0.961 311 Y CA -0.287 57.801 58.100 -0.021 0.000 1.215 311 Y CB 0.521 38.922 38.460 -0.098 0.000 1.120 311 Y HN 0.217 8.607 8.280 0.182 0.000 0.499 312 K N 7.538 127.902 120.400 -0.060 0.000 2.920 312 K HA 0.304 4.622 4.320 -0.002 0.000 0.175 312 K C -1.205 175.355 176.600 -0.066 0.000 1.099 312 K CA -0.109 56.158 56.287 -0.033 0.000 0.939 312 K CB -0.115 32.370 32.500 -0.026 0.000 1.148 312 K HN 0.277 8.423 8.250 -0.173 0.000 0.613 313 T N 3.058 117.578 114.554 -0.057 0.000 2.893 313 T HA 0.205 4.521 4.350 -0.055 0.000 0.324 313 T C 0.252 174.940 174.700 -0.020 0.000 1.082 313 T CA -0.773 61.296 62.100 -0.051 0.000 0.983 313 T CB 1.176 70.002 68.868 -0.070 0.000 1.005 313 T HN -0.053 8.170 8.240 -0.029 0.000 0.475 314 A N 6.229 129.036 122.820 -0.021 0.000 1.865 314 A HA -0.256 4.057 4.320 -0.012 0.000 0.217 314 A C -0.391 177.182 177.584 -0.018 0.000 1.191 314 A CA 1.594 53.622 52.037 -0.016 0.000 0.623 314 A CB 0.153 19.144 19.000 -0.015 0.000 0.826 314 A HN 0.230 8.364 8.150 -0.026 0.000 0.444 315 D N -0.414 119.973 120.400 -0.022 0.000 2.425 315 D HA -0.035 4.591 4.640 -0.023 0.000 0.247 315 D C 0.125 176.404 176.300 -0.035 0.000 1.147 315 D CA 0.266 54.251 54.000 -0.026 0.000 0.879 315 D CB 1.296 42.080 40.800 -0.026 0.000 1.179 315 D HN -0.344 8.013 8.370 -0.022 0.000 0.456 316 G N 1.488 110.264 108.800 -0.039 0.000 2.526 316 G HA2 -0.168 3.764 3.960 -0.047 0.000 0.293 316 G HA3 -0.168 3.764 3.960 -0.047 0.000 0.293 316 G C -0.719 174.127 174.900 -0.090 0.000 0.882 316 G CA 0.905 45.972 45.100 -0.054 0.000 1.656 316 G HN 0.367 8.638 8.290 -0.032 0.000 0.474 317 K N 2.580 122.904 120.400 -0.127 0.000 2.432 317 K HA -0.007 4.161 4.320 -0.252 0.000 0.143 317 K C 0.035 176.463 176.600 -0.288 0.000 2.184 317 K CA 0.266 56.434 56.287 -0.200 0.000 1.300 317 K CB 0.934 33.367 32.500 -0.111 0.000 2.435 317 K HN -0.160 8.030 8.250 -0.101 0.000 0.512 318 T N 4.442 118.920 114.554 -0.127 0.000 2.939 318 T HA -0.227 4.143 4.350 0.033 0.000 0.312 318 T C -0.711 173.968 174.700 -0.036 0.000 1.064 318 T CA 2.324 64.420 62.100 -0.006 0.000 1.136 318 T CB 0.261 69.199 68.868 0.117 0.000 1.035 318 T HN -0.263 7.934 8.240 -0.072 0.000 0.538 319 F N 5.435 125.495 119.950 0.183 0.000 2.449 319 F HA 0.257 4.883 4.527 0.165 0.000 0.342 319 F C -0.973 174.993 175.800 0.277 0.000 1.127 319 F CA -0.660 57.449 58.000 0.182 0.000 0.975 319 F CB 1.597 40.672 39.000 0.125 0.000 1.146 319 F HN 0.029 8.542 8.300 0.355 0.000 0.444 320 Y N 5.356 125.813 120.300 0.261 0.000 2.442 320 Y HA 0.253 4.894 4.550 0.152 0.000 0.344 320 Y C -1.996 174.006 175.900 0.170 0.000 0.976 320 Y CA -0.215 57.960 58.100 0.125 0.000 1.040 320 Y CB 2.230 40.617 38.460 -0.123 0.000 1.228 320 Y HN 0.126 8.688 8.280 0.470 0.000 0.451 321 Y N 8.392 128.594 120.300 -0.164 0.000 2.346 321 Y HA 0.139 4.698 4.550 0.015 0.000 0.332 321 Y C -2.154 173.506 175.900 -0.399 0.000 0.985 321 Y CA -0.393 57.624 58.100 -0.138 0.000 1.112 321 Y CB 1.369 39.797 38.460 -0.054 0.000 1.170 321 Y HN 0.087 8.246 8.280 -0.202 0.000 0.447 322 N N 5.325 123.864 118.700 -0.268 0.000 2.284 322 N HA 0.059 4.673 4.740 -0.210 0.000 0.300 322 N C -1.579 173.849 175.510 -0.136 0.000 1.047 322 N CA -0.081 52.837 53.050 -0.220 0.000 0.821 322 N CB 1.257 39.687 38.487 -0.096 0.000 1.337 322 N HN 0.083 8.323 8.380 -0.233 0.000 0.482 323 N N 3.548 122.217 118.700 -0.052 0.000 2.640 323 N HA 0.007 4.711 4.740 -0.060 0.000 0.262 323 N C -1.234 174.264 175.510 -0.021 0.000 1.174 323 N CA 0.840 53.880 53.050 -0.018 0.000 0.791 323 N CB 1.082 39.626 38.487 0.095 0.000 1.279 323 N HN 0.175 8.525 8.380 -0.049 0.000 0.535 324 R N 4.422 124.900 120.500 -0.036 0.000 2.387 324 R HA 0.281 4.598 4.340 -0.038 0.000 0.314 324 R C -0.893 175.390 176.300 -0.028 0.000 0.958 324 R CA -0.160 55.917 56.100 -0.038 0.000 0.846 324 R CB 0.705 30.976 30.300 -0.048 0.000 1.147 324 R HN 0.102 8.345 8.270 -0.045 0.000 0.447 325 T N 5.168 119.708 114.554 -0.023 0.000 2.971 325 T HA 0.183 4.524 4.350 -0.015 0.000 0.304 325 T C -0.633 174.058 174.700 -0.015 0.000 1.038 325 T CA 0.166 62.257 62.100 -0.015 0.000 1.007 325 T CB 1.849 70.713 68.868 -0.007 0.000 1.055 325 T HN 0.191 8.416 8.240 -0.024 0.000 0.451 326 L N 5.069 126.285 121.223 -0.011 0.000 2.388 326 L HA 0.296 4.630 4.340 -0.009 0.000 0.267 326 L C -0.657 176.213 176.870 0.000 0.000 0.995 326 L CA -0.378 54.457 54.840 -0.008 0.000 0.864 326 L CB 0.630 42.683 42.059 -0.010 0.000 1.216 326 L HN 0.178 8.402 8.230 -0.010 0.000 0.430 327 E N 4.274 124.476 120.200 0.004 0.000 2.349 327 E HA 0.127 4.486 4.350 0.014 0.000 0.265 327 E C -0.792 175.818 176.600 0.017 0.000 1.064 327 E CA -0.149 56.258 56.400 0.012 0.000 0.886 327 E CB 1.132 30.840 29.700 0.013 0.000 1.036 327 E HN 0.251 8.611 8.360 0.001 0.000 0.413 328 S N 3.250 118.966 115.700 0.027 0.000 2.677 328 S HA 0.281 4.771 4.470 0.033 0.000 0.283 328 S C -0.588 174.046 174.600 0.056 0.000 1.159 328 S CA -0.971 57.252 58.200 0.037 0.000 1.001 328 S CB 1.854 65.075 63.200 0.034 0.000 1.032 328 S HN 0.210 8.538 8.310 0.029 0.000 0.487 329 T N 0.524 115.121 114.554 0.072 0.000 2.916 329 T HA 0.311 4.732 4.350 0.119 0.000 0.292 329 T C -0.456 174.354 174.700 0.184 0.000 1.064 329 T CA -0.972 61.194 62.100 0.110 0.000 1.011 329 T CB 1.614 70.529 68.868 0.079 0.000 1.152 329 T HN -0.172 8.104 8.240 0.060 0.000 0.510 330 W N 0.000 121.299 121.300 -0.002 0.000 2.388 330 W HA 0.000 4.659 4.660 -0.001 0.000 0.303 330 W CA 0.000 57.344 57.345 -0.002 0.000 1.226 330 W CB 0.000 29.459 29.460 -0.002 0.000 1.126 330 W HN 0.000 8.384 8.180 0.339 0.000 0.535