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_C DATA FIRST_RESID 240 DATA SEQUENCE ILSEQVKSDI ENSRLIVAN 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 240 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 240 I C 0.000 176.117 176.117 -0.000 0.000 1.063 240 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 240 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 241 L N 5.957 127.180 121.223 -0.000 0.000 2.343 241 L HA 0.513 4.853 4.340 -0.000 0.000 0.275 241 L C 1.027 177.897 176.870 -0.000 0.000 1.056 241 L CA -0.514 54.326 54.840 -0.000 0.000 0.804 241 L CB 1.557 43.616 42.059 -0.000 0.000 1.203 241 L HN 0.737 8.967 8.230 -0.000 0.000 0.440 242 S N 0.044 115.744 115.700 -0.000 0.000 2.596 242 S HA 0.019 4.489 4.470 -0.000 0.000 0.260 242 S C 0.828 175.428 174.600 -0.000 0.000 1.336 242 S CA -0.295 57.905 58.200 -0.000 0.000 0.993 242 S CB 1.065 64.265 63.200 -0.000 0.000 0.923 242 S HN 0.709 9.019 8.310 -0.000 0.000 0.567 243 E N 0.139 120.339 120.200 -0.000 0.000 2.204 243 E HA -0.104 4.246 4.350 -0.000 0.000 0.194 243 E C 2.061 178.661 176.600 -0.000 0.000 0.989 243 E CA 1.201 57.601 56.400 -0.000 0.000 0.824 243 E CB -0.223 29.477 29.700 -0.000 0.000 0.756 243 E HN 0.750 9.110 8.360 -0.000 0.000 0.477 244 Q N -0.390 119.410 119.800 -0.000 0.000 2.020 244 Q HA -0.065 4.275 4.340 -0.000 0.000 0.198 244 Q C 2.019 178.019 176.000 -0.000 0.000 0.974 244 Q CA 1.652 57.455 55.803 -0.000 0.000 0.829 244 Q CB -0.376 28.362 28.738 -0.000 0.000 0.894 244 Q HN 0.221 8.491 8.270 -0.000 0.000 0.433 245 V N 1.282 121.196 119.914 -0.000 0.000 2.407 245 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 245 V C 2.154 178.248 176.094 -0.000 0.000 1.055 245 V CA 2.147 64.447 62.300 -0.000 0.000 1.049 245 V CB -0.550 31.273 31.823 -0.000 0.000 0.662 245 V HN 0.389 8.579 8.190 -0.000 0.000 0.455 246 K N 0.036 120.436 120.400 -0.000 0.000 2.026 246 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 246 K C 2.478 179.078 176.600 -0.000 0.000 1.048 246 K CA 1.752 58.039 56.287 -0.000 0.000 0.929 246 K CB -0.480 32.020 32.500 -0.000 0.000 0.713 246 K HN 0.465 8.715 8.250 -0.000 0.000 0.439 247 S N 1.435 117.135 115.700 -0.000 0.000 2.368 247 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 247 S C 1.526 176.126 174.600 -0.000 0.000 1.030 247 S CA 1.535 59.735 58.200 -0.000 0.000 0.999 247 S CB -0.230 62.970 63.200 -0.000 0.000 0.844 247 S HN 0.157 8.467 8.310 -0.000 0.000 0.459 248 D N 1.348 121.748 120.400 -0.000 0.000 2.117 248 D HA -0.054 4.586 4.640 -0.000 0.000 0.197 248 D C 1.898 178.198 176.300 -0.000 0.000 0.987 248 D CA 1.291 55.291 54.000 -0.000 0.000 0.829 248 D CB -0.444 40.356 40.800 -0.000 0.000 0.961 248 D HN 0.488 8.858 8.370 -0.000 0.000 0.460 249 I N 1.020 121.590 120.570 -0.000 0.000 2.179 249 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 249 I C 2.236 178.353 176.117 -0.000 0.000 1.088 249 I CA 1.142 62.442 61.300 -0.000 0.000 1.357 249 I CB -0.249 37.751 38.000 -0.000 0.000 1.051 249 I HN -0.033 8.177 8.210 -0.000 0.000 0.409 250 E N 0.741 120.941 120.200 -0.000 0.000 2.160 250 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 250 E C 1.399 177.999 176.600 -0.000 0.000 0.991 250 E CA 0.993 57.394 56.400 -0.000 0.000 0.810 250 E CB -0.098 29.602 29.700 -0.000 0.000 0.742 250 E HN 0.469 8.829 8.360 -0.000 0.000 0.466 251 N N 0.251 118.951 118.700 -0.000 0.000 2.336 251 N HA 0.034 4.774 4.740 -0.000 0.000 0.189 251 N C -0.284 175.226 175.510 -0.000 0.000 1.113 251 N CA 0.169 53.219 53.050 -0.000 0.000 0.858 251 N CB 0.601 39.088 38.487 -0.000 0.000 0.970 251 N HN -0.080 8.300 8.380 -0.000 0.000 0.471 252 S N 0.439 116.139 115.700 -0.000 0.000 2.601 252 S HA 0.241 4.711 4.470 -0.000 0.000 0.271 252 S C 1.341 175.941 174.600 -0.000 0.000 1.305 252 S CA -0.541 57.659 58.200 -0.000 0.000 1.022 252 S CB 2.452 65.652 63.200 -0.000 0.000 0.940 252 S HN 0.105 8.415 8.310 -0.000 0.000 0.525 253 R N 0.650 121.150 120.500 -0.000 0.000 2.080 253 R HA 0.222 4.562 4.340 -0.000 0.000 0.222 253 R C 0.424 176.724 176.300 -0.000 0.000 1.107 253 R CA 0.911 57.011 56.100 -0.000 0.000 0.980 253 R CB -0.560 29.740 30.300 -0.000 0.000 0.879 253 R HN 0.737 9.007 8.270 -0.000 0.000 0.439 254 L N -1.980 119.243 121.223 -0.000 0.000 2.600 254 L HA 0.514 4.854 4.340 -0.000 0.000 0.257 254 L C -1.296 175.574 176.870 -0.000 0.000 1.048 254 L CA -0.849 53.991 54.840 -0.000 0.000 0.869 254 L CB 1.850 43.909 42.059 -0.000 0.000 1.482 254 L HN -0.288 7.942 8.230 -0.000 0.000 0.408 255 I N 2.152 122.722 120.570 -0.000 0.000 2.474 255 I HA 0.539 4.709 4.170 -0.000 0.000 0.294 255 I C -0.084 176.033 176.117 -0.000 0.000 1.005 255 I CA -0.822 60.478 61.300 -0.000 0.000 1.113 255 I CB 1.978 39.978 38.000 -0.000 0.000 1.289 255 I HN 0.361 8.571 8.210 -0.000 0.000 0.436 256 V N 4.887 124.801 119.914 -0.000 0.000 2.398 256 V HA 0.801 4.921 4.120 -0.000 0.000 0.286 256 V C 0.346 176.440 176.094 -0.000 0.000 1.026 256 V CA -0.460 61.840 62.300 -0.000 0.000 0.868 256 V CB 1.310 33.133 31.823 -0.000 0.000 0.982 256 V HN 0.929 9.119 8.190 -0.000 0.000 0.443 257 A N 4.515 127.335 122.820 -0.000 0.000 2.430 257 A HA 0.902 5.222 4.320 -0.000 0.000 0.300 257 A C -0.424 177.160 177.584 -0.000 0.000 1.124 257 A CA -0.801 51.236 52.037 -0.000 0.000 0.766 257 A CB 1.645 20.645 19.000 -0.000 0.000 1.328 257 A HN 0.825 8.975 8.150 -0.000 0.000 0.424 258 N N 0.000 118.700 118.700 -0.000 0.000 1.763 258 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 258 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 258 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 258 N HN 0.000 8.380 8.380 -0.000 0.000 0.667