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 2jrw_1_A DATA FIRST_RESID 1 DATA SEQUENCE cAEPMTLPEN YFSERPYHPP PPc 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 c HA 0.000 4.594 4.570 0.040 0.000 0.325 1 c C 0.000 174.110 174.090 0.033 0.000 1.270 1 c CA 0.000 56.353 56.329 0.040 0.000 1.963 1 c CB 0.000 42.542 42.510 0.053 0.000 2.134 2 A N 1.353 124.192 122.820 0.032 0.000 2.312 2 A HA 0.345 4.678 4.320 0.022 0.000 0.328 2 A C -0.882 176.718 177.584 0.026 0.000 1.158 2 A CA -0.158 51.895 52.037 0.025 0.000 0.821 2 A CB 0.864 19.877 19.000 0.022 0.000 1.170 2 A HN 0.201 8.373 8.150 0.037 0.000 0.490 3 E N 0.158 120.370 120.200 0.021 0.000 2.755 3 E HA -0.199 4.160 4.350 0.016 0.000 0.164 3 E C -2.200 174.415 176.600 0.026 0.000 1.934 3 E CA -0.555 55.857 56.400 0.020 0.000 0.658 3 E CB 0.142 29.852 29.700 0.018 0.000 1.053 3 E HN 0.231 8.602 8.360 0.018 0.000 0.334 4 P HA -0.039 4.404 4.420 0.038 0.000 0.276 4 P C -0.617 176.697 177.300 0.023 0.000 1.243 4 P CA 0.359 63.476 63.100 0.028 0.000 0.768 4 P CB 0.761 32.474 31.700 0.022 0.000 0.856 5 M N 0.226 119.843 119.600 0.029 0.000 5.945 5 M HA 0.060 4.544 4.480 0.006 0.000 0.697 5 M C -1.797 174.519 176.300 0.027 0.000 2.494 5 M CA 0.830 56.141 55.300 0.018 0.000 0.168 5 M CB -0.516 32.094 32.600 0.018 0.000 2.124 5 M HN 0.156 8.471 8.290 0.043 0.000 0.743 6 T N 1.628 116.199 114.554 0.029 0.000 2.885 6 T HA 0.272 4.668 4.350 0.077 0.000 0.285 6 T C -1.870 172.752 174.700 -0.130 0.000 1.019 6 T CA -0.564 61.565 62.100 0.049 0.000 1.010 6 T CB 1.244 70.230 68.868 0.195 0.000 1.022 6 T HN -0.647 7.606 8.240 0.023 0.000 0.466 7 L N 3.861 124.912 121.223 -0.288 0.000 2.479 7 L HA 0.491 4.526 4.340 -0.508 0.000 0.255 7 L C -2.708 173.622 176.870 -0.900 0.000 1.026 7 L CA -3.081 51.455 54.840 -0.506 0.000 0.842 7 L CB 3.764 45.697 42.059 -0.209 0.000 1.444 7 L HN 0.151 8.312 8.230 -0.114 0.000 0.409 8 P HA 0.082 4.299 4.420 -0.339 0.000 0.273 8 P C -0.398 176.899 177.300 -0.005 0.000 1.250 8 P CA -0.356 62.544 63.100 -0.335 0.000 0.793 8 P CB 0.451 32.051 31.700 -0.166 0.000 1.011 9 E N -2.006 118.295 120.200 0.169 0.000 2.294 9 E HA -0.439 4.006 4.350 0.159 0.000 0.228 9 E C -1.294 175.379 176.600 0.122 0.000 1.253 9 E CA 1.498 57.979 56.400 0.134 0.000 0.716 9 E CB -1.157 28.579 29.700 0.059 0.000 1.184 9 E HN 0.394 8.910 8.360 0.260 0.000 0.374 10 N N -4.520 114.311 118.700 0.217 0.000 3.698 10 N HA -0.052 4.753 4.740 0.108 0.000 0.125 10 N C -1.775 173.903 175.510 0.281 0.000 0.925 10 N CA 0.805 53.949 53.050 0.157 0.000 3.056 10 N CB 0.470 38.996 38.487 0.065 0.000 1.281 10 N HN -0.002 8.611 8.380 0.402 0.008 0.799 11 Y N -4.567 115.749 120.300 0.026 0.000 2.919 11 Y HA 0.032 4.529 4.550 -0.088 0.000 0.339 11 Y C -2.764 173.177 175.900 0.068 0.000 0.897 11 Y CA 0.085 58.186 58.100 0.003 0.000 0.902 11 Y CB 0.181 38.674 38.460 0.055 0.000 1.387 11 Y HN -0.535 8.005 8.280 0.434 0.000 0.528 12 F N 1.907 121.616 119.950 -0.402 0.000 2.553 12 F HA 0.385 4.749 4.527 -0.271 0.000 0.335 12 F C -1.495 174.259 175.800 -0.077 0.000 1.148 12 F CA -0.160 57.592 58.000 -0.413 0.000 0.963 12 F CB 1.591 40.136 39.000 -0.759 0.000 1.217 12 F HN -0.263 8.295 8.300 0.430 0.000 0.441 13 S N 4.909 120.410 115.700 -0.333 0.000 2.998 13 S HA 0.270 4.761 4.470 0.034 0.000 0.323 13 S C -1.133 173.324 174.600 -0.239 0.000 1.141 13 S CA -0.346 57.769 58.200 -0.141 0.000 0.873 13 S CB 1.646 64.798 63.200 -0.081 0.000 1.315 13 S HN 0.071 8.103 8.310 -0.463 0.000 0.637 14 E N 0.195 120.331 120.200 -0.107 0.000 2.815 14 E HA 0.239 4.506 4.350 -0.138 0.000 0.211 14 E C -1.120 175.440 176.600 -0.067 0.000 1.004 14 E CA -0.178 56.167 56.400 -0.091 0.000 1.173 14 E CB 1.354 31.035 29.700 -0.033 0.000 1.163 14 E HN 0.038 8.362 8.360 -0.060 0.000 0.449 15 R N 0.515 120.972 120.500 -0.071 0.000 3.076 15 R HA 0.407 4.725 4.340 -0.037 0.000 0.239 15 R C -2.396 173.897 176.300 -0.011 0.000 1.392 15 R CA -2.602 53.470 56.100 -0.047 0.000 1.044 15 R CB 1.064 31.321 30.300 -0.072 0.000 1.389 15 R HN -0.216 7.919 8.270 -0.095 0.077 0.498 16 P HA -0.117 4.341 4.420 0.063 0.000 0.268 16 P C -1.350 176.031 177.300 0.134 0.000 1.282 16 P CA 0.063 63.206 63.100 0.070 0.000 0.880 16 P CB -0.191 31.555 31.700 0.076 0.000 0.971 17 Y N 5.378 125.656 120.300 -0.037 0.000 2.867 17 Y HA -0.363 4.144 4.550 -0.070 0.000 0.367 17 Y C 0.109 176.058 175.900 0.082 0.000 1.310 17 Y CA 0.704 58.787 58.100 -0.029 0.000 1.655 17 Y CB 0.078 38.497 38.460 -0.068 0.000 1.181 17 Y HN -0.013 8.407 8.280 0.235 0.000 0.533 18 H N 6.410 125.341 119.070 -0.233 0.000 2.343 18 H HA 0.039 4.555 4.556 -0.067 0.000 0.303 18 H C -0.625 174.616 175.328 -0.145 0.000 1.068 18 H CA 0.992 56.955 56.048 -0.142 0.000 1.359 18 H CB -0.217 29.461 29.762 -0.140 0.000 1.402 18 H HN 0.246 8.441 8.280 -0.142 0.000 0.515 19 P HA 0.173 4.558 4.420 -0.059 0.000 0.277 19 P C -2.489 174.814 177.300 0.005 0.000 1.271 19 P CA -1.446 61.580 63.100 -0.123 0.000 0.795 19 P CB -0.503 31.088 31.700 -0.182 0.000 1.101 20 P HA 0.227 4.728 4.420 0.134 0.000 0.271 20 P C -1.482 175.998 177.300 0.299 0.000 1.220 20 P CA -1.152 62.039 63.100 0.151 0.000 0.768 20 P CB -0.187 31.568 31.700 0.093 0.000 0.848 21 P HA 0.175 4.723 4.420 0.212 0.000 0.224 21 P C -0.670 176.670 177.300 0.067 0.000 1.157 21 P CA 1.265 64.442 63.100 0.129 0.000 0.799 21 P CB -1.200 30.456 31.700 -0.073 0.000 0.809 22 P HA -0.042 4.395 4.420 0.027 0.000 0.222 22 P C 0.302 177.646 177.300 0.073 0.000 1.153 22 P CA 0.271 63.401 63.100 0.049 0.000 0.798 22 P CB 0.022 31.746 31.700 0.039 0.000 0.796 23 c N 0.000 118.663 118.600 0.105 0.000 2.653 23 c HA 0.000 4.623 4.570 0.088 0.000 0.325 23 c CA 0.000 56.397 56.329 0.113 0.000 1.963 23 c CB 0.000 42.581 42.510 0.118 0.000 2.134 23 c HN 0.000 8.275 8.230 0.122 0.028 0.568