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 1rwe_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCHSI cSLYQLENYC N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.838 174.900 -0.104 0.000 0.946 1 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 2 I N 0.381 120.703 120.570 -0.414 0.000 2.335 2 I HA -0.146 4.021 4.170 -0.005 0.000 0.251 2 I C 2.356 178.265 176.117 -0.345 0.000 1.129 2 I CA 1.429 62.312 61.300 -0.695 0.000 1.402 2 I CB -0.000 37.286 38.000 -1.190 0.000 1.069 2 I HN 0.283 nan 8.210 nan 0.000 0.424 3 V N 0.949 120.679 119.914 -0.306 0.000 2.295 3 V HA -0.282 3.835 4.120 -0.005 0.000 0.246 3 V C 2.482 178.296 176.094 -0.465 0.000 1.049 3 V CA 2.261 64.359 62.300 -0.336 0.000 1.024 3 V CB -0.748 30.882 31.823 -0.323 0.000 0.648 3 V HN 0.479 nan 8.190 nan 0.000 0.447 4 E N 0.062 120.035 120.200 -0.378 0.000 2.106 4 E HA -0.212 4.135 4.350 -0.005 0.000 0.192 4 E C 2.223 178.773 176.600 -0.083 0.000 0.984 4 E CA 1.513 57.750 56.400 -0.272 0.000 0.806 4 E CB -0.211 29.448 29.700 -0.070 0.000 0.750 4 E HN 0.632 nan 8.360 nan 0.000 0.458 5 Q N -1.402 118.369 119.800 -0.049 0.000 2.137 5 Q HA -0.008 4.329 4.340 -0.005 0.000 0.198 5 Q C 1.770 177.782 176.000 0.020 0.000 0.960 5 Q CA 1.426 57.245 55.803 0.027 0.000 0.847 5 Q CB 0.233 29.035 28.738 0.106 0.000 0.915 5 Q HN 0.401 nan 8.270 nan 0.000 0.448 6 c N -1.896 116.687 118.600 -0.029 0.000 3.019 6 c HA 0.180 4.747 4.570 -0.005 0.000 0.295 6 c C 2.354 176.429 174.090 -0.025 0.000 1.256 6 c CA -0.744 55.575 56.329 -0.017 0.000 1.706 6 c CB -0.478 42.015 42.510 -0.028 0.000 2.153 6 c HN 0.656 nan 8.230 nan 0.000 0.618 7 C N 0.033 119.299 119.300 -0.056 0.000 2.406 7 C HA 0.184 4.641 4.460 -0.005 0.000 0.343 7 C C 2.486 177.547 174.990 0.118 0.000 1.397 7 C CA 0.821 59.836 59.018 -0.004 0.000 2.069 7 C CB -1.238 26.471 27.740 -0.052 0.000 2.374 7 C HN 0.669 nan 8.230 nan 0.000 0.545 8 H N 0.167 119.231 119.070 -0.009 0.000 2.428 8 H HA 0.123 4.675 4.556 -0.006 0.000 0.296 8 H C 0.952 176.282 175.328 0.002 0.000 1.062 8 H CA 0.904 56.949 56.048 -0.004 0.000 1.350 8 H CB 0.230 29.991 29.762 -0.003 0.000 1.403 8 H HN 0.365 nan 8.280 nan 0.000 0.533 9 S N -0.264 115.510 115.700 0.123 0.000 2.745 9 S HA 0.449 4.916 4.470 -0.005 0.000 0.306 9 S C -0.424 174.205 174.600 0.049 0.000 1.137 9 S CA -0.795 57.449 58.200 0.073 0.000 0.900 9 S CB 2.121 65.361 63.200 0.066 0.000 1.176 9 S HN 0.036 nan 8.310 nan 0.000 0.520 10 I N 1.036 121.630 120.570 0.040 0.000 2.412 10 I HA 0.378 4.545 4.170 -0.005 0.000 0.296 10 I C -0.757 175.381 176.117 0.035 0.000 0.987 10 I CA -0.381 60.938 61.300 0.031 0.000 1.180 10 I CB 1.140 39.155 38.000 0.025 0.000 1.340 10 I HN 0.448 nan 8.210 nan 0.000 0.455 11 c N 4.114 122.733 118.600 0.032 0.000 2.376 11 c HA 0.488 5.055 4.570 -0.005 0.000 0.335 11 c C 0.790 174.892 174.090 0.019 0.000 1.229 11 c CA -0.606 55.748 56.329 0.042 0.000 1.867 11 c CB 1.160 43.708 42.510 0.064 0.000 2.319 11 c HN 0.872 nan 8.230 nan 0.000 0.515 12 S N 2.111 117.825 115.700 0.024 0.000 2.624 12 S HA 0.283 4.750 4.470 -0.005 0.000 0.263 12 S C 0.911 175.452 174.600 -0.099 0.000 1.287 12 S CA -0.508 57.680 58.200 -0.020 0.000 0.990 12 S CB 0.356 63.591 63.200 0.058 0.000 0.950 12 S HN 0.675 nan 8.310 nan 0.000 0.561 13 L N 0.787 121.843 121.223 -0.278 0.000 2.042 13 L HA -0.045 4.292 4.340 -0.005 0.000 0.210 13 L C 2.056 178.740 176.870 -0.311 0.000 1.076 13 L CA 1.880 56.509 54.840 -0.351 0.000 0.749 13 L CB -1.282 40.455 42.059 -0.537 0.000 0.893 13 L HN 0.814 nan 8.230 nan 0.000 0.432 14 Y N -0.543 119.761 120.300 0.007 0.000 2.274 14 Y HA -0.208 4.341 4.550 -0.001 0.000 0.290 14 Y C 2.789 178.680 175.900 -0.015 0.000 1.145 14 Y CA 1.462 59.558 58.100 -0.007 0.000 1.203 14 Y CB -0.938 37.517 38.460 -0.010 0.000 0.984 14 Y HN 0.340 nan 8.280 nan 0.000 0.533 15 Q N -0.354 119.509 119.800 0.105 0.000 2.079 15 Q HA -0.142 4.195 4.340 -0.005 0.000 0.200 15 Q C 2.125 178.167 176.000 0.071 0.000 0.974 15 Q CA 1.089 56.934 55.803 0.070 0.000 0.840 15 Q CB -0.299 28.490 28.738 0.086 0.000 0.898 15 Q HN 0.408 nan 8.270 nan 0.000 0.430 16 L N 0.926 122.198 121.223 0.082 0.000 2.093 16 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 16 L C 1.549 178.490 176.870 0.118 0.000 1.085 16 L CA 1.744 56.673 54.840 0.148 0.000 0.755 16 L CB -0.202 41.895 42.059 0.063 0.000 0.904 16 L HN 0.220 nan 8.230 nan 0.000 0.435 17 E N -0.876 119.345 120.200 0.035 0.000 2.409 17 E HA -0.189 4.158 4.350 -0.005 0.000 0.198 17 E C 1.532 178.102 176.600 -0.050 0.000 1.024 17 E CA 0.730 57.139 56.400 0.016 0.000 0.861 17 E CB -0.297 29.424 29.700 0.034 0.000 0.788 17 E HN 0.662 nan 8.360 nan 0.000 0.521 18 N N -0.255 118.341 118.700 -0.173 0.000 2.520 18 N HA -0.117 4.620 4.740 -0.005 0.000 0.185 18 N C 0.403 175.606 175.510 -0.511 0.000 1.068 18 N CA 0.494 53.316 53.050 -0.381 0.000 0.911 18 N CB 0.137 38.275 38.487 -0.582 0.000 0.961 18 N HN 0.197 nan 8.380 nan 0.000 0.446 19 Y N -0.378 119.924 120.300 0.004 0.000 2.524 19 Y HA 0.281 4.829 4.550 -0.003 0.000 0.266 19 Y C 0.508 176.407 175.900 -0.002 0.000 1.180 19 Y CA -0.928 57.171 58.100 -0.002 0.000 1.244 19 Y CB -0.208 38.247 38.460 -0.008 0.000 1.125 19 Y HN -0.002 nan 8.280 nan 0.000 0.524 20 C N 1.401 120.744 119.300 0.073 0.000 2.443 20 C HA 0.258 4.715 4.460 -0.005 0.000 0.369 20 C C 0.849 175.859 174.990 0.033 0.000 1.241 20 C CA -0.920 58.129 59.018 0.052 0.000 2.413 20 C CB 0.195 27.953 27.740 0.030 0.000 2.451 20 C HN 0.397 nan 8.230 nan 0.000 0.595 21 N N 0.000 118.717 118.700 0.029 0.000 1.763 21 N HA 0.000 4.737 4.740 -0.005 0.000 0.220 21 N CA 0.000 53.062 53.050 0.020 0.000 0.885 21 N CB 0.000 38.498 38.487 0.019 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667