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 1m2c_1_A DATA FIRST_RESID 1 DATA SEQUENCE GccSNPVcHL EHSNLc 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 3.978 3.960 0.030 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.117 45.100 0.029 0.000 0.502 2 c N -0.482 118.126 118.600 0.014 0.000 2.675 2 c HA -0.120 4.477 4.570 0.046 0.000 0.285 2 c C 1.632 175.740 174.090 0.031 0.000 1.282 2 c CA 0.869 57.216 56.329 0.030 0.000 1.708 2 c CB -0.082 42.446 42.510 0.029 0.000 2.134 2 c HN 0.103 8.334 8.230 0.003 0.000 0.494 3 c N 1.687 120.266 118.600 -0.035 0.000 2.396 3 c HA -0.331 4.036 4.570 -0.338 0.000 0.279 3 c C 1.567 175.674 174.090 0.027 0.000 1.229 3 c CA 2.172 58.421 56.329 -0.133 0.000 1.801 3 c CB -1.519 40.893 42.510 -0.163 0.000 2.050 3 c HN 0.496 8.703 8.230 -0.038 0.000 0.491 4 S N -2.335 113.392 115.700 0.045 0.000 2.489 4 S HA -0.159 4.363 4.470 0.087 0.000 0.228 4 S C -0.039 174.609 174.600 0.079 0.000 0.995 4 S CA 1.132 59.373 58.200 0.069 0.000 0.934 4 S CB -0.352 62.868 63.200 0.034 0.000 0.771 4 S HN 0.152 8.437 8.310 0.021 0.037 0.522 5 N N 4.452 123.202 118.700 0.083 0.000 2.472 5 N HA 0.341 5.114 4.740 0.054 0.000 0.277 5 N C -1.465 174.112 175.510 0.112 0.000 1.081 5 N CA -1.960 51.135 53.050 0.076 0.000 0.973 5 N CB 0.631 39.155 38.487 0.060 0.000 1.105 5 N HN -0.566 7.710 8.380 0.088 0.157 0.470 6 P HA 0.004 4.348 4.420 -0.126 0.000 0.220 6 P C -0.391 176.897 177.300 -0.020 0.000 1.148 6 P CA 1.984 65.058 63.100 -0.042 0.000 0.803 6 P CB 0.275 31.924 31.700 -0.086 0.000 0.782 7 V N -0.591 119.336 119.914 0.022 0.000 2.273 7 V HA -0.192 3.932 4.120 0.007 0.000 0.242 7 V C 2.222 178.355 176.094 0.065 0.000 1.035 7 V CA 3.050 65.366 62.300 0.027 0.000 1.013 7 V CB -0.163 31.669 31.823 0.015 0.000 0.652 7 V HN -0.345 7.809 8.190 0.029 0.054 0.452 8 c N -0.035 118.615 118.600 0.083 0.000 2.422 8 c HA -0.253 4.554 4.570 0.091 -0.183 0.279 8 c C 1.997 176.170 174.090 0.139 0.000 1.305 8 c CA 2.039 58.429 56.329 0.101 0.000 1.757 8 c CB -2.457 40.102 42.510 0.082 0.000 1.962 8 c HN 0.018 8.290 8.230 0.070 0.000 0.499 9 H N 0.254 119.343 119.070 0.031 0.000 2.319 9 H HA -0.422 4.158 4.556 0.040 0.000 0.297 9 H C 1.325 176.663 175.328 0.018 0.000 1.097 9 H CA 3.175 59.240 56.048 0.028 0.000 1.285 9 H CB 0.056 29.828 29.762 0.017 0.000 1.368 9 H HN -0.334 8.047 8.280 0.218 0.029 0.495 10 L N -3.088 118.283 121.223 0.247 0.000 2.202 10 L HA -0.202 4.254 4.340 0.193 0.000 0.205 10 L C 2.661 179.536 176.870 0.008 0.000 1.083 10 L CA 1.585 56.502 54.840 0.129 0.000 0.790 10 L CB 0.026 42.105 42.059 0.034 0.000 0.942 10 L HN -0.454 7.699 8.230 0.191 0.192 0.452 11 E N -0.295 119.884 120.200 -0.034 0.000 2.197 11 E HA -0.382 3.847 4.350 -0.203 0.000 0.205 11 E C 0.451 176.752 176.600 -0.499 0.000 1.029 11 E CA 2.773 59.064 56.400 -0.182 0.000 0.828 11 E CB 0.161 29.820 29.700 -0.069 0.000 0.737 11 E HN -0.389 7.974 8.360 0.005 0.000 0.464 12 H N -3.834 115.257 119.070 0.034 0.000 2.488 12 H HA 0.317 4.933 4.556 0.015 -0.051 0.237 12 H C -0.655 174.680 175.328 0.012 0.000 1.395 12 H CA -1.414 54.644 56.048 0.017 0.000 1.491 12 H CB -0.003 29.761 29.762 0.003 0.000 1.567 12 H HN -0.546 7.682 8.280 0.010 0.058 0.508 13 S N 2.552 118.287 115.700 0.058 0.000 2.428 13 S HA -0.285 4.411 4.470 0.066 -0.187 0.230 13 S C 1.448 176.066 174.600 0.030 0.000 1.014 13 S CA 2.307 60.545 58.200 0.064 0.000 0.957 13 S CB 0.014 63.266 63.200 0.087 0.000 0.784 13 S HN -0.507 7.814 8.310 0.018 0.000 0.499 14 N N 0.943 119.668 118.700 0.041 0.000 2.096 14 N HA -0.271 4.481 4.740 0.020 0.000 0.195 14 N C 0.395 175.914 175.510 0.015 0.000 1.017 14 N CA 2.394 55.464 53.050 0.033 0.000 0.870 14 N CB -1.275 37.244 38.487 0.053 0.000 1.024 14 N HN 0.238 8.587 8.380 0.058 0.065 0.434 15 L N -3.245 117.995 121.223 0.029 0.000 2.558 15 L HA 0.078 4.407 4.340 -0.018 0.000 0.225 15 L C -0.214 176.612 176.870 -0.074 0.000 1.128 15 L CA -0.369 54.467 54.840 -0.007 0.000 0.868 15 L CB -0.085 41.986 42.059 0.019 0.000 1.006 15 L HN -0.454 7.634 8.230 0.069 0.184 0.454 16 c N 0.000 118.509 118.600 -0.152 0.000 2.653 16 c HA 0.000 4.424 4.570 -0.244 0.000 0.325 16 c CA 0.000 56.152 56.329 -0.294 0.000 1.963 16 c CB 0.000 42.000 42.510 -0.850 0.000 2.134 16 c HN 0.000 8.010 8.230 -0.099 0.161 0.568