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 1ben_1_C DATA FIRST_RESID 1 DATA SEQUENCE GIVEQcCTSI 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 3.978 3.960 0.030 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.141 45.100 0.068 0.000 0.502 2 I N 0.202 120.641 120.570 -0.219 0.000 2.286 2 I HA -0.297 3.540 4.170 -0.554 0.000 0.248 2 I C 0.437 176.413 176.117 -0.235 0.000 1.115 2 I CA 2.333 63.313 61.300 -0.533 0.000 1.392 2 I CB 0.506 37.900 38.000 -1.009 0.000 1.065 2 I HN 0.324 8.415 8.210 -0.198 0.000 0.418 3 V N 1.045 120.865 119.914 -0.156 0.000 2.358 3 V HA -0.278 3.782 4.120 -0.100 0.000 0.246 3 V C 2.150 178.213 176.094 -0.052 0.000 1.047 3 V CA 3.254 65.499 62.300 -0.091 0.000 1.035 3 V CB -1.250 30.532 31.823 -0.069 0.000 0.658 3 V HN -0.116 7.973 8.190 -0.153 0.009 0.452 4 E N -2.179 118.002 120.200 -0.032 0.000 2.106 4 E HA -0.276 4.069 4.350 -0.008 0.000 0.192 4 E C 2.460 179.062 176.600 0.003 0.000 0.984 4 E CA 3.027 59.422 56.400 -0.008 0.000 0.806 4 E CB -0.487 29.218 29.700 0.008 0.000 0.750 4 E HN 0.213 8.552 8.360 -0.034 0.000 0.458 5 Q N -0.936 118.871 119.800 0.011 0.000 2.137 5 Q HA -0.129 4.236 4.340 0.042 0.000 0.198 5 Q C 1.443 177.457 176.000 0.023 0.000 0.960 5 Q CA 2.781 58.606 55.803 0.037 0.000 0.847 5 Q CB 0.808 29.606 28.738 0.099 0.000 0.915 5 Q HN -0.282 7.991 8.270 0.004 0.000 0.448 6 c N -3.141 115.452 118.600 -0.011 0.000 3.000 6 c HA 0.470 5.174 4.570 0.007 -0.130 0.286 6 c C 0.462 174.539 174.090 -0.022 0.000 1.343 6 c CA -0.712 55.608 56.329 -0.015 0.000 1.742 6 c CB -1.682 40.804 42.510 -0.040 0.000 2.200 6 c HN -0.110 8.097 8.230 -0.039 0.000 0.621 7 C N -0.031 119.256 119.300 -0.022 0.000 2.700 7 C HA 0.084 4.532 4.460 -0.020 0.000 0.297 7 C C 1.178 176.163 174.990 -0.009 0.000 1.293 7 C CA 1.458 60.464 59.018 -0.019 0.000 1.756 7 C CB -0.065 27.660 27.740 -0.025 0.000 2.210 7 C HN 0.089 8.306 8.230 -0.022 0.000 0.553 8 T N -2.377 112.175 114.554 -0.004 0.000 3.023 8 T HA 0.009 4.359 4.350 -0.000 0.000 0.249 8 T C 0.249 174.952 174.700 0.005 0.000 1.050 8 T CA 0.582 62.682 62.100 0.001 0.000 1.088 8 T CB 0.401 69.271 68.868 0.002 0.000 0.946 8 T HN 0.297 8.534 8.240 -0.005 0.000 0.480 9 S N 1.375 117.080 115.700 0.009 0.000 2.638 9 S HA 0.284 4.761 4.470 0.012 0.000 0.302 9 S C -1.635 172.974 174.600 0.015 0.000 1.096 9 S CA -1.231 56.977 58.200 0.014 0.000 0.953 9 S CB 2.499 65.711 63.200 0.020 0.000 1.107 9 S HN -0.356 7.959 8.310 0.009 0.000 0.503 10 I N 0.106 120.686 120.570 0.018 0.000 2.395 10 I HA 0.019 4.197 4.170 0.014 0.000 0.289 10 I C 0.132 176.268 176.117 0.032 0.000 1.023 10 I CA -0.152 61.160 61.300 0.019 0.000 1.350 10 I CB 0.369 38.380 38.000 0.018 0.000 1.409 10 I HN 0.041 8.262 8.210 0.018 0.000 0.507 11 c N 7.434 126.054 118.600 0.033 0.000 2.350 11 c HA 0.255 5.057 4.570 0.064 -0.193 0.348 11 c C 0.647 174.765 174.090 0.047 0.000 1.260 11 c CA -1.083 55.278 56.329 0.053 0.000 1.966 11 c CB 0.096 42.647 42.510 0.068 0.000 2.380 11 c HN 0.245 8.489 8.230 0.022 0.000 0.535 12 S N 4.010 119.751 115.700 0.069 0.000 2.624 12 S HA 0.159 4.655 4.470 0.044 0.000 0.263 12 S C 0.870 175.466 174.600 -0.007 0.000 1.287 12 S CA -0.619 57.619 58.200 0.064 0.000 0.990 12 S CB 1.316 64.623 63.200 0.177 0.000 0.950 12 S HN 0.313 8.977 8.310 0.088 -0.301 0.561 13 L N 0.768 121.903 121.223 -0.147 0.000 2.079 13 L HA -0.266 3.970 4.340 -0.174 0.000 0.210 13 L C 0.771 177.442 176.870 -0.333 0.000 1.081 13 L CA 3.247 57.912 54.840 -0.292 0.000 0.752 13 L CB -0.191 41.575 42.059 -0.487 0.000 0.896 13 L HN 0.378 8.523 8.230 -0.141 0.000 0.433 14 Y N -4.073 116.241 120.300 0.023 0.000 2.200 14 Y HA -0.391 4.165 4.550 0.010 0.000 0.290 14 Y C 2.287 178.197 175.900 0.016 0.000 1.137 14 Y CA 2.669 60.777 58.100 0.014 0.000 1.163 14 Y CB -0.758 37.707 38.460 0.007 0.000 0.988 14 Y HN -0.302 7.705 8.280 -0.430 0.015 0.518 15 Q N -1.784 118.104 119.800 0.146 0.000 2.123 15 Q HA -0.244 4.147 4.340 0.085 0.000 0.199 15 Q C 2.748 178.831 176.000 0.138 0.000 0.966 15 Q CA 2.659 58.531 55.803 0.115 0.000 0.845 15 Q CB 0.113 28.929 28.738 0.130 0.000 0.907 15 Q HN -0.638 7.631 8.270 0.150 0.090 0.439 16 L N -0.496 120.804 121.223 0.127 0.000 2.141 16 L HA -0.297 4.262 4.340 0.365 0.000 0.209 16 L C 2.227 179.189 176.870 0.153 0.000 1.094 16 L CA 2.897 57.852 54.840 0.191 0.000 0.763 16 L CB -0.306 41.800 42.059 0.078 0.000 0.908 16 L HN 0.100 8.374 8.230 0.074 0.000 0.437 17 E N -0.904 119.323 120.200 0.045 0.000 2.267 17 E HA -0.314 4.049 4.350 0.021 0.000 0.197 17 E C 2.421 179.010 176.600 -0.018 0.000 0.998 17 E CA 2.603 59.013 56.400 0.016 0.000 0.830 17 E CB -0.596 29.105 29.700 0.002 0.000 0.751 17 E HN -0.226 8.146 8.360 0.019 0.000 0.491 18 N N -1.120 117.521 118.700 -0.099 0.000 2.364 18 N HA -0.239 4.389 4.740 -0.186 0.000 0.183 18 N C 1.074 176.357 175.510 -0.378 0.000 1.022 18 N CA 1.939 54.816 53.050 -0.287 0.000 0.883 18 N CB -0.101 38.106 38.487 -0.466 0.000 0.965 18 N HN -0.529 7.771 8.380 -0.067 0.040 0.438 19 Y N -4.784 115.518 120.300 0.003 0.000 2.457 19 Y HA 0.026 4.577 4.550 0.002 0.000 0.263 19 Y C 0.468 176.367 175.900 -0.002 0.000 1.164 19 Y CA -0.238 57.862 58.100 0.000 0.000 1.274 19 Y CB 0.120 38.579 38.460 -0.002 0.000 1.097 19 Y HN -0.602 7.542 8.280 0.026 0.151 0.523 20 C N 1.214 120.567 119.300 0.089 0.000 2.595 20 C HA -0.025 4.471 4.460 0.061 0.000 0.384 20 C C 0.630 175.639 174.990 0.032 0.000 1.289 20 C CA 0.446 59.496 59.018 0.054 0.000 2.372 20 C CB 0.432 28.190 27.740 0.031 0.000 2.593 20 C HN -0.424 7.679 8.230 0.056 0.161 0.639 21 N N 0.000 118.716 118.700 0.027 0.000 1.763 21 N HA 0.000 4.751 4.740 0.018 0.000 0.220 21 N CA 0.000 53.060 53.050 0.017 0.000 0.885 21 N CB 0.000 38.496 38.487 0.015 0.000 1.341 21 N HN 0.000 8.396 8.380 0.027 0.000 0.667