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 2btb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEELQDDYED MMEEN 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 M HA 0.000 4.484 4.480 0.006 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 1.491 121.696 120.200 0.009 0.000 2.266 2 E HA 0.356 4.710 4.350 0.007 0.000 0.268 2 E C -1.304 175.308 176.600 0.019 0.000 0.879 2 E CA -0.004 56.404 56.400 0.012 0.000 0.762 2 E CB 1.524 31.233 29.700 0.016 0.000 1.199 2 E HN 0.188 8.555 8.360 0.011 0.000 0.422 3 E N 0.759 120.971 120.200 0.020 0.000 2.152 3 E HA -0.103 4.269 4.350 0.036 0.000 0.195 3 E C -0.765 175.877 176.600 0.069 0.000 0.934 3 E CA 0.869 57.288 56.400 0.033 0.000 0.869 3 E CB -0.305 29.403 29.700 0.013 0.000 0.842 3 E HN 0.433 8.799 8.360 0.010 0.000 0.472 4 L N -0.619 120.637 121.223 0.056 0.000 2.331 4 L HA 0.168 4.656 4.340 0.247 0.000 0.275 4 L C -0.115 176.809 176.870 0.090 0.000 1.022 4 L CA -1.146 53.759 54.840 0.108 0.000 0.812 4 L CB 2.230 44.246 42.059 -0.073 0.000 1.257 4 L HN -0.842 7.397 8.230 0.015 0.000 0.435 5 Q N 2.735 122.617 119.800 0.136 0.000 1.909 5 Q HA -0.052 4.324 4.340 0.060 0.000 0.209 5 Q C -0.786 175.254 176.000 0.066 0.000 0.974 5 Q CA 2.103 57.959 55.803 0.087 0.000 0.851 5 Q CB 0.099 28.884 28.738 0.078 0.000 0.904 5 Q HN 0.468 8.876 8.270 0.229 0.000 0.445 6 D N -2.324 118.124 120.400 0.080 0.000 2.957 6 D HA -0.020 4.642 4.640 0.037 0.000 0.175 6 D C -0.578 175.760 176.300 0.063 0.000 1.502 6 D CA 0.095 54.127 54.000 0.053 0.000 1.524 6 D CB -0.391 40.432 40.800 0.038 0.000 1.300 6 D HN -0.416 8.021 8.370 0.110 0.000 0.241 7 D N 1.345 121.793 120.400 0.079 0.000 2.522 7 D HA 0.195 4.874 4.640 0.065 0.000 0.218 7 D C -1.392 175.009 176.300 0.169 0.000 1.149 7 D CA 0.137 54.188 54.000 0.085 0.000 0.981 7 D CB -0.448 40.385 40.800 0.056 0.000 1.041 7 D HN 0.099 8.513 8.370 0.073 0.000 0.518 8 Y N 0.983 121.283 120.300 -0.000 0.000 2.814 8 Y HA 0.129 4.679 4.550 -0.000 0.000 0.348 8 Y C -2.409 173.491 175.900 -0.000 0.000 1.245 8 Y CA -0.076 58.024 58.100 -0.000 0.000 1.086 8 Y CB 2.422 40.882 38.460 -0.000 0.000 1.373 8 Y HN -0.500 7.840 8.280 0.100 0.000 0.451 9 E N 3.593 123.499 120.200 -0.490 0.000 2.522 9 E HA 0.155 4.204 4.350 -0.501 0.000 0.315 9 E C -1.772 174.503 176.600 -0.541 0.000 0.917 9 E CA -0.105 56.025 56.400 -0.451 0.000 0.796 9 E CB 2.537 32.147 29.700 -0.151 0.000 1.323 9 E HN 0.047 8.153 8.360 -0.424 0.000 0.397 10 D N 8.840 128.883 120.400 -0.595 0.000 2.892 10 D HA -0.136 4.432 4.640 -0.120 0.000 0.229 10 D C -0.062 176.206 176.300 -0.053 0.000 1.124 10 D CA 1.801 55.651 54.000 -0.250 0.000 1.060 10 D CB -1.350 39.343 40.800 -0.178 0.000 1.182 10 D HN 0.537 8.555 8.370 -0.588 0.000 0.439 11 M N -1.349 118.248 119.600 -0.005 0.000 2.511 11 M HA 0.052 4.542 4.480 0.017 0.000 0.387 11 M C -1.180 175.157 176.300 0.061 0.000 1.112 11 M CA 0.078 55.389 55.300 0.019 0.000 0.921 11 M CB 0.766 33.364 32.600 -0.004 0.000 1.501 11 M HN 0.255 8.454 8.290 0.002 0.092 0.538 12 M N -2.690 116.986 119.600 0.126 0.000 3.084 12 M HA 0.352 4.882 4.480 0.083 0.000 0.273 12 M C -2.415 173.998 176.300 0.189 0.000 1.242 12 M CA -0.611 54.769 55.300 0.132 0.000 0.819 12 M CB 3.093 35.771 32.600 0.129 0.000 1.625 12 M HN -0.670 7.658 8.290 0.178 0.068 0.493 13 E N -2.688 117.564 120.200 0.086 0.000 2.343 13 E HA 0.177 4.510 4.350 -0.029 0.000 0.286 13 E C -0.955 175.606 176.600 -0.064 0.000 0.915 13 E CA -0.390 56.016 56.400 0.010 0.000 0.784 13 E CB 1.980 31.699 29.700 0.032 0.000 1.251 13 E HN 0.112 8.503 8.360 0.051 0.000 0.407 14 E N 4.845 124.949 120.200 -0.161 0.000 2.323 14 E HA -0.023 4.270 4.350 -0.095 0.000 0.313 14 E C -0.294 176.257 176.600 -0.081 0.000 1.236 14 E CA -0.146 56.176 56.400 -0.131 0.000 1.333 14 E CB -2.187 27.402 29.700 -0.186 0.000 1.138 14 E HN 0.381 8.570 8.360 -0.287 0.000 0.492 15 N N 0.000 118.670 118.700 -0.049 0.000 1.763 15 N HA 0.000 4.719 4.740 -0.034 0.000 0.220 15 N CA 0.000 53.030 53.050 -0.033 0.000 0.885 15 N CB 0.000 38.476 38.487 -0.019 0.000 1.341 15 N HN 0.000 8.306 8.380 -0.041 0.049 0.667