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 3jwr_1_D DATA FIRST_RESID 71 DATA SEQUENCE EAFNHLELHE LAQYGII 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 71 E HA 0.000 nan 4.350 nan 0.000 0.291 71 E C 0.000 176.774 176.600 0.290 0.000 1.382 71 E CA 0.000 56.549 56.400 0.249 0.000 0.976 71 E CB 0.000 29.874 29.700 0.290 0.000 0.812 72 A N 1.566 124.419 122.820 0.056 0.000 2.258 72 A HA 0.828 5.148 4.320 0.000 0.000 0.316 72 A C -0.752 176.778 177.584 -0.090 0.000 1.279 72 A CA -0.227 51.852 52.037 0.071 0.000 0.876 72 A CB 0.066 19.068 19.000 0.003 0.000 1.170 72 A HN 0.267 nan 8.150 nan 0.000 0.520 73 F N 0.800 120.769 119.950 0.033 0.000 2.631 73 F HA 0.386 4.914 4.527 0.000 0.000 0.328 73 F C 0.853 176.681 175.800 0.046 0.000 1.067 73 F CA -0.933 57.087 58.000 0.032 0.000 0.969 73 F CB 1.416 40.432 39.000 0.027 0.000 1.332 73 F HN 0.673 nan 8.300 nan 0.000 0.490 74 N N 0.626 119.463 118.700 0.228 0.000 2.356 74 N HA -0.125 4.615 4.740 0.000 0.000 0.252 74 N C 1.056 176.646 175.510 0.134 0.000 1.241 74 N CA 0.016 53.155 53.050 0.148 0.000 0.861 74 N CB 0.485 39.020 38.487 0.080 0.000 1.075 74 N HN 0.870 nan 8.380 nan 0.000 0.461 75 H N 2.952 122.070 119.070 0.079 0.000 2.489 75 H HA -0.055 4.501 4.556 0.000 0.000 0.293 75 H C 1.544 176.906 175.328 0.056 0.000 1.066 75 H CA 1.120 57.206 56.048 0.064 0.000 1.305 75 H CB 0.047 29.837 29.762 0.046 0.000 1.386 75 H HN 0.550 nan 8.280 nan 0.000 0.551 76 L N 0.413 121.342 121.223 -0.490 0.000 2.072 76 L HA -0.064 4.276 4.340 0.000 0.000 0.205 76 L C 2.487 179.301 176.870 -0.093 0.000 1.079 76 L CA 1.360 56.010 54.840 -0.316 0.000 0.752 76 L CB -0.384 41.491 42.059 -0.307 0.000 0.906 76 L HN 0.361 nan 8.230 nan 0.000 0.436 77 E N 0.413 120.588 120.200 -0.043 0.000 2.118 77 E HA -0.226 4.125 4.350 0.000 0.000 0.195 77 E C 2.374 178.970 176.600 -0.006 0.000 0.992 77 E CA 0.946 57.346 56.400 0.001 0.000 0.804 77 E CB -0.140 29.585 29.700 0.041 0.000 0.741 77 E HN 0.409 nan 8.360 nan 0.000 0.458 78 L N 0.390 121.621 121.223 0.014 0.000 2.064 78 L HA -0.316 4.024 4.340 0.000 0.000 0.216 78 L C 2.566 179.432 176.870 -0.007 0.000 1.077 78 L CA 1.815 56.658 54.840 0.005 0.000 0.766 78 L CB -0.599 41.497 42.059 0.062 0.000 0.890 78 L HN 0.314 nan 8.230 nan 0.000 0.435 79 H N -0.147 118.888 119.070 -0.059 0.000 2.299 79 H HA -0.206 4.351 4.556 0.000 0.000 0.302 79 H C 2.226 177.474 175.328 -0.133 0.000 1.078 79 H CA 2.124 58.123 56.048 -0.082 0.000 1.323 79 H CB 0.074 29.795 29.762 -0.068 0.000 1.381 79 H HN 0.232 nan 8.280 nan 0.000 0.498 80 E N -0.082 120.047 120.200 -0.118 0.000 2.058 80 E HA -0.174 4.176 4.350 0.000 0.000 0.194 80 E C 2.366 178.845 176.600 -0.201 0.000 0.997 80 E CA 1.367 57.652 56.400 -0.192 0.000 0.801 80 E CB -0.164 29.544 29.700 0.014 0.000 0.746 80 E HN 0.464 nan 8.360 nan 0.000 0.450 81 L N -0.110 121.035 121.223 -0.130 0.000 2.013 81 L HA -0.256 4.085 4.340 0.000 0.000 0.212 81 L C 2.504 179.276 176.870 -0.164 0.000 1.073 81 L CA 1.359 56.114 54.840 -0.142 0.000 0.753 81 L CB -0.451 41.448 42.059 -0.266 0.000 0.890 81 L HN 0.237 nan 8.230 nan 0.000 0.432 82 A N -0.092 122.592 122.820 -0.226 0.000 1.930 82 A HA -0.191 4.129 4.320 0.000 0.000 0.215 82 A C 2.217 179.634 177.584 -0.279 0.000 1.176 82 A CA 1.149 53.058 52.037 -0.214 0.000 0.632 82 A CB -0.450 18.439 19.000 -0.185 0.000 0.819 82 A HN 0.619 nan 8.150 nan 0.000 0.445 83 Q N -1.775 117.733 119.800 -0.487 0.000 2.369 83 Q HA -0.060 4.280 4.340 0.000 0.000 0.206 83 Q C -0.224 175.474 176.000 -0.503 0.000 0.963 83 Q CA 0.547 56.018 55.803 -0.552 0.000 0.894 83 Q CB -0.394 27.890 28.738 -0.756 0.000 0.965 83 Q HN 0.581 nan 8.270 nan 0.000 0.475 84 Y N -0.164 120.057 120.300 -0.131 0.000 2.432 84 Y HA 0.496 5.046 4.550 0.000 0.000 0.322 84 Y C 1.537 177.382 175.900 -0.092 0.000 1.246 84 Y CA -0.897 57.147 58.100 -0.094 0.000 1.268 84 Y CB 0.684 39.092 38.460 -0.086 0.000 1.276 84 Y HN -0.017 nan 8.280 nan 0.000 0.499 85 G N 0.902 109.763 108.800 0.101 0.000 2.807 85 G HA2 0.045 4.005 3.960 0.000 0.000 0.207 85 G HA3 0.045 4.005 3.960 0.000 0.000 0.207 85 G C 0.405 175.305 174.900 0.000 0.000 1.151 85 G CA 0.045 45.160 45.100 0.025 0.000 0.800 85 G HN 0.430 nan 8.290 nan 0.000 0.523 86 I N 0.728 121.294 120.570 -0.006 0.000 2.945 86 I HA 0.358 4.528 4.170 0.000 0.000 0.292 86 I C 1.150 177.217 176.117 -0.083 0.000 1.093 86 I CA -0.760 60.512 61.300 -0.047 0.000 1.336 86 I CB 0.682 38.637 38.000 -0.075 0.000 1.435 86 I HN 0.369 nan 8.210 nan 0.000 0.593 87 I N 0.000 120.519 120.570 -0.085 0.000 0.000 87 I HA 0.000 4.170 4.170 0.000 0.000 0.000 87 I CA 0.000 61.261 61.300 -0.064 0.000 0.000 87 I CB 0.000 37.903 38.000 -0.162 0.000 0.000 87 I HN 0.000 nan 8.210 nan 0.000 0.000