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 3c01_1_B DATA FIRST_RESID 239 DATA SEQUENCE EILSEQVKSD IENSRLIVAN 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 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E C 0.000 176.600 176.600 -0.000 0.000 1.382 239 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 239 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 240 I N 2.774 123.344 120.570 -0.000 0.000 2.264 240 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 240 I C 0.220 176.337 176.117 -0.000 0.000 1.111 240 I CA 1.436 62.736 61.300 -0.000 0.000 1.382 240 I CB 0.046 38.046 38.000 -0.000 0.000 1.060 240 I HN 0.385 8.595 8.210 -0.000 0.000 0.418 241 L N -0.838 120.385 121.223 -0.000 0.000 2.322 241 L HA 0.537 4.877 4.340 -0.000 0.000 0.281 241 L C 0.114 176.984 176.870 -0.000 0.000 1.014 241 L CA -0.797 54.042 54.840 -0.000 0.000 0.815 241 L CB 1.384 43.443 42.059 -0.000 0.000 1.247 241 L HN -0.047 8.183 8.230 -0.000 0.000 0.421 242 S N 1.230 116.930 115.700 -0.000 0.000 2.868 242 S HA -0.086 4.384 4.470 -0.000 0.000 0.847 242 S C 0.766 175.366 174.600 -0.000 0.000 0.716 242 S CA -0.242 57.958 58.200 -0.000 0.000 1.565 242 S CB -0.134 63.066 63.200 -0.000 0.000 1.106 242 S HN 0.903 9.213 8.310 -0.000 0.000 0.590 243 E N 2.947 123.147 120.200 -0.000 0.000 2.107 243 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 243 E C 1.878 178.478 176.600 -0.000 0.000 0.982 243 E CA 1.453 57.853 56.400 -0.000 0.000 0.809 243 E CB -0.104 29.596 29.700 -0.000 0.000 0.756 243 E HN 0.754 9.114 8.360 -0.000 0.000 0.459 244 Q N 1.153 120.953 119.800 -0.000 0.000 2.084 244 Q HA -0.113 4.227 4.340 -0.000 0.000 0.202 244 Q C 2.153 178.153 176.000 -0.000 0.000 0.978 244 Q CA 1.345 57.148 55.803 -0.000 0.000 0.844 244 Q CB -0.230 28.508 28.738 -0.000 0.000 0.898 244 Q HN 0.098 8.368 8.270 -0.000 0.000 0.426 245 V N 0.517 120.431 119.914 -0.000 0.000 2.323 245 V HA -0.221 3.899 4.120 -0.000 0.000 0.244 245 V C 2.136 178.230 176.094 -0.000 0.000 1.041 245 V CA 2.006 64.305 62.300 -0.000 0.000 1.025 245 V CB -0.532 31.291 31.823 -0.000 0.000 0.656 245 V HN 0.349 8.539 8.190 -0.000 0.000 0.451 246 K N 0.158 120.558 120.400 -0.000 0.000 2.089 246 K HA -0.243 4.077 4.320 -0.000 0.000 0.210 246 K C 2.506 179.106 176.600 -0.000 0.000 1.048 246 K CA 1.937 58.224 56.287 -0.000 0.000 0.926 246 K CB -0.426 32.074 32.500 -0.000 0.000 0.714 246 K HN 0.399 8.649 8.250 -0.000 0.000 0.448 247 S N 0.863 116.563 115.700 -0.000 0.000 2.383 247 S HA -0.142 4.328 4.470 -0.000 0.000 0.227 247 S C 1.381 175.981 174.600 -0.000 0.000 1.026 247 S CA 1.403 59.603 58.200 -0.000 0.000 0.981 247 S CB -0.190 63.010 63.200 -0.000 0.000 0.818 247 S HN 0.200 8.510 8.310 -0.000 0.000 0.472 248 D N 1.215 121.615 120.400 -0.000 0.000 2.178 248 D HA -0.016 4.624 4.640 -0.000 0.000 0.202 248 D C 1.844 178.144 176.300 -0.000 0.000 0.974 248 D CA 0.874 54.874 54.000 -0.000 0.000 0.841 248 D CB -0.295 40.505 40.800 -0.000 0.000 0.953 248 D HN 0.461 8.831 8.370 -0.000 0.000 0.478 249 I N 0.956 121.526 120.570 -0.000 0.000 2.163 249 I HA -0.222 3.948 4.170 -0.000 0.000 0.240 249 I C 2.213 178.330 176.117 -0.000 0.000 1.081 249 I CA 1.067 62.367 61.300 -0.000 0.000 1.353 249 I CB -0.222 37.778 38.000 -0.000 0.000 1.054 249 I HN -0.081 8.129 8.210 -0.000 0.000 0.407 250 E N 0.744 120.944 120.200 -0.000 0.000 2.160 250 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 250 E C 1.401 178.001 176.600 -0.000 0.000 0.991 250 E CA 1.005 57.404 56.400 -0.000 0.000 0.810 250 E CB -0.075 29.625 29.700 -0.000 0.000 0.742 250 E HN 0.488 8.848 8.360 -0.000 0.000 0.466 251 N N 0.045 118.745 118.700 -0.000 0.000 2.280 251 N HA 0.056 4.796 4.740 -0.000 0.000 0.192 251 N C -0.381 175.129 175.510 -0.000 0.000 1.109 251 N CA -0.001 53.049 53.050 -0.000 0.000 0.855 251 N CB 0.749 39.236 38.487 -0.000 0.000 0.974 251 N HN -0.077 8.303 8.380 -0.000 0.000 0.482 252 S N 0.659 116.359 115.700 -0.000 0.000 2.584 252 S HA 0.231 4.701 4.470 -0.000 0.000 0.273 252 S C 1.325 175.925 174.600 -0.000 0.000 1.311 252 S CA -0.529 57.671 58.200 -0.000 0.000 1.034 252 S CB 2.216 65.416 63.200 -0.000 0.000 0.939 252 S HN 0.149 8.459 8.310 -0.000 0.000 0.513 253 R N 0.773 121.273 120.500 -0.000 0.000 2.075 253 R HA 0.101 4.441 4.340 -0.000 0.000 0.232 253 R C 0.595 176.895 176.300 -0.000 0.000 1.126 253 R CA 1.096 57.196 56.100 -0.000 0.000 0.963 253 R CB -0.706 29.594 30.300 -0.000 0.000 0.858 253 R HN 0.716 8.986 8.270 -0.000 0.000 0.435 254 L N -2.914 118.309 121.223 -0.000 0.000 2.765 254 L HA 0.495 4.835 4.340 -0.000 0.000 0.263 254 L C -1.168 175.702 176.870 -0.000 0.000 1.068 254 L CA -0.882 53.958 54.840 -0.000 0.000 0.903 254 L CB 1.452 43.511 42.059 -0.000 0.000 1.512 254 L HN -0.306 7.924 8.230 -0.000 0.000 0.404 255 I N 2.269 122.839 120.570 -0.000 0.000 2.433 255 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 255 I C 0.004 176.121 176.117 -0.000 0.000 1.001 255 I CA -0.790 60.510 61.300 -0.000 0.000 1.119 255 I CB 1.835 39.836 38.000 -0.000 0.000 1.289 255 I HN 0.333 8.543 8.210 -0.000 0.000 0.438 256 V N 5.583 125.497 119.914 -0.000 0.000 2.383 256 V HA 0.723 4.843 4.120 -0.000 0.000 0.275 256 V C 0.518 176.612 176.094 -0.000 0.000 1.036 256 V CA -0.468 61.832 62.300 -0.000 0.000 0.889 256 V CB 1.211 33.034 31.823 -0.000 0.000 0.985 256 V HN 0.903 9.093 8.190 -0.000 0.000 0.459 257 A N 4.728 127.548 122.820 -0.000 0.000 2.354 257 A HA 0.845 5.165 4.320 -0.000 0.000 0.321 257 A C -0.160 177.424 177.584 -0.000 0.000 1.125 257 A CA -0.813 51.224 52.037 -0.000 0.000 0.799 257 A CB 1.315 20.315 19.000 -0.000 0.000 1.293 257 A HN 0.835 8.985 8.150 -0.000 0.000 0.452 258 N N 0.000 118.700 118.700 -0.000 0.000 0.000 258 N HA 0.000 4.740 4.740 -0.000 0.000 0.000 258 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 258 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 258 N HN 0.000 8.380 8.380 -0.000 0.000 0.000