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 2nnu_1_B DATA FIRST_RESID 1343 DATA SEQUENCE ATIDMNFQSD LLSIFEENLF 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 1343 A HA 0.000 nan 4.320 nan 0.000 0.244 1343 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1343 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1343 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 1344 T N 0.402 114.956 114.554 -0.000 0.000 2.572 1344 T HA 0.538 4.888 4.350 0.000 0.000 0.244 1344 T C 1.070 175.774 174.700 0.007 0.000 0.860 1344 T CA -0.118 61.983 62.100 0.000 0.000 1.125 1344 T CB 0.382 69.250 68.868 -0.000 0.000 1.491 1344 T HN 0.319 nan 8.240 nan 0.000 0.532 1345 I N 1.537 122.112 120.570 0.009 0.000 2.315 1345 I HA -0.043 4.128 4.170 0.000 0.000 0.248 1345 I C 2.298 178.444 176.117 0.049 0.000 1.117 1345 I CA 1.400 62.711 61.300 0.018 0.000 1.404 1345 I CB -1.202 36.800 38.000 0.003 0.000 1.071 1345 I HN 0.662 nan 8.210 nan 0.000 0.419 1346 D N 0.926 121.354 120.400 0.047 0.000 2.190 1346 D HA -0.203 4.437 4.640 0.000 0.000 0.200 1346 D C 2.297 178.665 176.300 0.113 0.000 0.992 1346 D CA 1.207 55.261 54.000 0.090 0.000 0.854 1346 D CB 0.035 40.871 40.800 0.060 0.000 0.936 1346 D HN 0.258 nan 8.370 nan 0.000 0.462 1347 M N -0.177 119.458 119.600 0.059 0.000 2.229 1347 M HA -0.122 4.359 4.480 0.000 0.000 0.264 1347 M C 1.649 177.966 176.300 0.028 0.000 1.063 1347 M CA 0.718 56.039 55.300 0.035 0.000 1.114 1347 M CB -0.082 32.525 32.600 0.011 0.000 1.387 1347 M HN -0.051 nan 8.290 nan 0.000 0.420 1348 N N 0.302 119.026 118.700 0.040 0.000 2.188 1348 N HA -0.132 4.608 4.740 0.000 0.000 0.184 1348 N C 1.439 176.988 175.510 0.066 0.000 1.018 1348 N CA 1.108 54.174 53.050 0.028 0.000 0.858 1348 N CB -0.444 38.055 38.487 0.021 0.000 0.989 1348 N HN 0.263 nan 8.380 nan 0.000 0.426 1349 F N 2.150 122.083 119.950 -0.028 0.000 2.102 1349 F HA -0.138 4.389 4.527 0.000 0.000 0.298 1349 F C 2.549 178.335 175.800 -0.024 0.000 1.105 1349 F CA 1.434 59.418 58.000 -0.025 0.000 1.239 1349 F CB -0.567 38.420 39.000 -0.021 0.000 0.991 1349 F HN 0.062 nan 8.300 nan 0.000 0.474 1350 Q N -0.499 119.223 119.800 -0.130 0.000 2.112 1350 Q HA -0.246 4.095 4.340 0.000 0.000 0.206 1350 Q C 2.426 178.308 176.000 -0.196 0.000 0.987 1350 Q CA 2.224 57.906 55.803 -0.202 0.000 0.858 1350 Q CB -0.495 28.211 28.738 -0.053 0.000 0.905 1350 Q HN 0.444 nan 8.270 nan 0.000 0.420 1351 S N 0.105 115.733 115.700 -0.120 0.000 2.356 1351 S HA -0.158 4.312 4.470 0.000 0.000 0.223 1351 S C 1.300 175.828 174.600 -0.121 0.000 1.032 1351 S CA 1.514 59.658 58.200 -0.093 0.000 1.005 1351 S CB -0.354 62.810 63.200 -0.060 0.000 0.867 1351 S HN 0.492 nan 8.310 nan 0.000 0.449 1352 D N 1.353 121.663 120.400 -0.150 0.000 2.123 1352 D HA -0.072 4.568 4.640 0.000 0.000 0.196 1352 D C 1.931 178.092 176.300 -0.232 0.000 0.992 1352 D CA 0.926 54.836 54.000 -0.151 0.000 0.833 1352 D CB -0.433 40.301 40.800 -0.110 0.000 0.954 1352 D HN 0.382 nan 8.370 nan 0.000 0.455 1353 L N 0.098 121.093 121.223 -0.380 0.000 2.056 1353 L HA -0.095 4.245 4.340 0.000 0.000 0.207 1353 L C 2.516 179.252 176.870 -0.223 0.000 1.078 1353 L CA 0.559 55.180 54.840 -0.365 0.000 0.749 1353 L CB -0.287 41.472 42.059 -0.500 0.000 0.901 1353 L HN 0.049 nan 8.230 nan 0.000 0.433 1354 L N -0.426 120.695 121.223 -0.170 0.000 2.131 1354 L HA -0.157 4.184 4.340 0.000 0.000 0.210 1354 L C 2.394 179.228 176.870 -0.060 0.000 1.092 1354 L CA 1.472 56.259 54.840 -0.089 0.000 0.759 1354 L CB -0.342 41.679 42.059 -0.064 0.000 0.903 1354 L HN 0.382 nan 8.230 nan 0.000 0.435 1355 S N -1.470 114.185 115.700 -0.076 0.000 2.557 1355 S HA 0.019 4.489 4.470 0.000 0.000 0.223 1355 S C 1.609 176.160 174.600 -0.081 0.000 0.969 1355 S CA -0.356 57.821 58.200 -0.039 0.000 0.927 1355 S CB -0.125 63.072 63.200 -0.004 0.000 0.806 1355 S HN 0.204 nan 8.310 nan 0.000 0.489 1356 I N 1.367 121.822 120.570 -0.193 0.000 2.248 1356 I HA -0.025 4.145 4.170 0.000 0.000 0.248 1356 I C 1.087 176.979 176.117 -0.374 0.000 1.107 1356 I CA 1.466 62.558 61.300 -0.348 0.000 1.373 1356 I CB -0.318 37.347 38.000 -0.558 0.000 1.055 1356 I HN 0.425 nan 8.210 nan 0.000 0.418 1357 F N -0.028 119.915 119.950 -0.011 0.000 2.664 1357 F HA 0.226 4.753 4.527 0.001 0.000 0.303 1357 F C 1.123 176.919 175.800 -0.007 0.000 1.092 1357 F CA -0.590 57.405 58.000 -0.008 0.000 1.305 1357 F CB -0.062 38.933 39.000 -0.009 0.000 1.054 1357 F HN -0.095 nan 8.300 nan 0.000 0.565 1358 E N 1.705 121.974 120.200 0.114 0.000 2.314 1358 E HA 0.073 4.423 4.350 0.000 0.000 0.262 1358 E C 0.107 176.735 176.600 0.046 0.000 1.093 1358 E CA -0.381 56.062 56.400 0.072 0.000 0.908 1358 E CB 0.656 30.384 29.700 0.047 0.000 1.091 1358 E HN 0.393 nan 8.360 nan 0.000 0.425 1359 E N 1.551 121.768 120.200 0.028 0.000 2.415 1359 E HA -0.005 4.345 4.350 0.000 0.000 0.262 1359 E C -0.513 176.083 176.600 -0.008 0.000 1.038 1359 E CA -0.242 56.163 56.400 0.008 0.000 0.921 1359 E CB 0.301 29.997 29.700 -0.007 0.000 0.950 1359 E HN 0.163 nan 8.360 nan 0.000 0.438 1360 N N 2.966 121.655 118.700 -0.017 0.000 2.488 1360 N HA 0.138 4.878 4.740 0.000 0.000 0.274 1360 N C 0.194 175.646 175.510 -0.097 0.000 1.111 1360 N CA -0.197 52.837 53.050 -0.027 0.000 0.974 1360 N CB 1.252 39.733 38.487 -0.010 0.000 1.089 1360 N HN 0.559 nan 8.380 nan 0.000 0.465 1361 L N 0.543 121.659 121.223 -0.178 0.000 2.717 1361 L HA 0.353 4.693 4.340 0.000 0.000 0.239 1361 L C -0.136 176.327 176.870 -0.679 0.000 1.086 1361 L CA 0.423 54.974 54.840 -0.482 0.000 0.897 1361 L CB 0.223 41.822 42.059 -0.767 0.000 1.214 1361 L HN 0.326 nan 8.230 nan 0.000 0.508 1362 F N 0.000 119.947 119.950 -0.005 0.000 0.000 1362 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 1362 F CA 0.000 57.998 58.000 -0.004 0.000 0.000 1362 F CB 0.000 38.997 39.000 -0.005 0.000 0.000 1362 F HN 0.000 nan 8.300 nan 0.000 0.000