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 2b0y_1_A DATA FIRST_RESID 1 DATA SEQUENCE RSKDLRHAFR SMFPSSE 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 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 1 R C 0.000 176.302 176.300 0.003 0.000 0.893 1 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 1 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 2 S N 0.910 116.611 115.700 0.002 0.000 2.501 2 S HA 0.024 4.498 4.470 0.007 0.000 0.220 2 S C 1.249 175.853 174.600 0.007 0.000 0.997 2 S CA 1.409 59.611 58.200 0.004 0.000 0.919 2 S CB 0.461 63.660 63.200 -0.001 0.000 0.778 2 S HN 0.233 8.543 8.310 -0.000 0.000 0.523 3 K N 0.421 120.826 120.400 0.008 0.000 2.366 3 K HA -0.079 4.247 4.320 0.010 0.000 0.198 3 K C 1.216 177.840 176.600 0.039 0.000 1.044 3 K CA 1.890 58.186 56.287 0.015 0.000 0.973 3 K CB -0.359 32.147 32.500 0.011 0.000 0.767 3 K HN 0.017 8.239 8.250 0.004 0.031 0.475 4 D N -0.476 119.943 120.400 0.032 0.000 2.277 4 D HA -0.111 4.567 4.640 0.063 0.000 0.208 4 D C 1.386 177.742 176.300 0.092 0.000 0.962 4 D CA 2.880 56.910 54.000 0.050 0.000 0.865 4 D CB 0.001 40.806 40.800 0.008 0.000 0.939 4 D HN -0.453 7.782 8.370 0.017 0.145 0.510 5 L N -0.512 120.748 121.223 0.061 0.000 2.131 5 L HA -0.253 4.134 4.340 0.078 0.000 0.210 5 L C 1.815 178.734 176.870 0.081 0.000 1.092 5 L CA 2.667 57.546 54.840 0.064 0.000 0.759 5 L CB 0.224 42.301 42.059 0.031 0.000 0.903 5 L HN -0.677 7.421 8.230 0.038 0.154 0.435 6 R N -2.410 118.127 120.500 0.062 0.000 2.193 6 R HA -0.202 4.126 4.340 -0.021 0.000 0.213 6 R C 2.021 178.394 176.300 0.121 0.000 1.055 6 R CA 2.195 58.320 56.100 0.041 0.000 0.995 6 R CB -0.209 30.091 30.300 -0.000 0.000 0.893 6 R HN -0.635 7.547 8.270 0.054 0.121 0.459 7 H N -0.416 118.689 119.070 0.058 0.000 2.502 7 H HA -0.090 4.498 4.556 0.053 0.000 0.283 7 H C 0.847 176.232 175.328 0.095 0.000 1.015 7 H CA 2.680 58.764 56.048 0.060 0.000 1.298 7 H CB 0.387 30.167 29.762 0.029 0.000 1.411 7 H HN -0.334 7.903 8.280 0.227 0.180 0.556 8 A N -0.034 122.916 122.820 0.217 0.000 2.015 8 A HA -0.195 4.223 4.320 0.163 0.000 0.219 8 A C 1.751 179.457 177.584 0.204 0.000 1.163 8 A CA 2.524 54.673 52.037 0.186 0.000 0.646 8 A CB -1.086 18.016 19.000 0.169 0.000 0.806 8 A HN -0.453 7.673 8.150 0.208 0.149 0.448 9 F N -1.966 118.004 119.950 0.034 0.000 2.407 9 F HA -0.163 4.398 4.527 0.056 0.000 0.299 9 F C 1.547 177.389 175.800 0.071 0.000 1.097 9 F CA 2.068 60.098 58.000 0.050 0.000 1.422 9 F CB 0.261 39.290 39.000 0.048 0.000 1.067 9 F HN -0.804 7.596 8.300 0.374 0.125 0.539 10 R N -1.115 119.446 120.500 0.102 0.000 2.189 10 R HA -0.163 4.189 4.340 0.020 0.000 0.218 10 R C 2.150 178.461 176.300 0.019 0.000 1.074 10 R CA 2.308 58.383 56.100 -0.041 0.000 0.991 10 R CB -0.524 29.571 30.300 -0.341 0.000 0.883 10 R HN -0.480 7.667 8.270 0.067 0.164 0.457 11 S N -0.252 115.468 115.700 0.033 0.000 2.489 11 S HA -0.127 4.367 4.470 0.040 0.000 0.228 11 S C 0.225 174.841 174.600 0.027 0.000 0.995 11 S CA 2.564 60.788 58.200 0.040 0.000 0.934 11 S CB -0.009 63.222 63.200 0.051 0.000 0.771 11 S HN -0.429 7.766 8.310 0.048 0.144 0.522 12 M N 0.223 119.821 119.600 -0.003 0.000 2.541 12 M HA -0.208 4.231 4.480 -0.069 0.000 0.252 12 M C 1.227 177.502 176.300 -0.042 0.000 1.125 12 M CA 1.673 56.923 55.300 -0.082 0.000 1.091 12 M CB 0.074 32.513 32.600 -0.270 0.000 1.420 12 M HN -0.709 7.409 8.290 -0.000 0.172 0.486 13 F N 1.533 121.412 119.950 -0.118 0.000 2.075 13 F HA -0.194 4.276 4.527 -0.095 0.000 0.297 13 F C -1.411 174.352 175.800 -0.062 0.000 1.113 13 F CA 6.535 64.484 58.000 -0.085 0.000 1.218 13 F CB -2.678 36.285 39.000 -0.063 0.000 0.984 13 F HN -0.630 7.660 8.300 0.259 0.166 0.472 14 P HA -0.009 4.456 4.420 0.075 0.000 0.225 14 P C -0.118 177.190 177.300 0.014 0.000 1.156 14 P CA 2.075 65.219 63.100 0.073 0.000 0.787 14 P CB -0.548 31.193 31.700 0.068 0.000 0.802 15 S N -2.068 113.629 115.700 -0.004 0.000 2.478 15 S HA -0.035 4.424 4.470 -0.018 0.000 0.222 15 S C 1.399 175.963 174.600 -0.060 0.000 1.008 15 S CA 2.222 60.405 58.200 -0.029 0.000 0.928 15 S CB 0.196 63.377 63.200 -0.031 0.000 0.781 15 S HN -0.372 7.816 8.310 0.007 0.127 0.518 16 S N -0.619 115.025 115.700 -0.094 0.000 2.470 16 S HA -0.036 4.366 4.470 -0.114 0.000 0.225 16 S C -0.100 174.429 174.600 -0.119 0.000 1.006 16 S CA 1.239 59.359 58.200 -0.134 0.000 0.934 16 S CB 0.690 63.758 63.200 -0.220 0.000 0.778 16 S HN -0.275 7.755 8.310 -0.093 0.224 0.517 17 E N 0.000 120.143 120.200 -0.095 0.000 0.000 17 E HA 0.000 4.296 4.350 -0.090 0.000 0.000 17 E CA 0.000 56.358 56.400 -0.071 0.000 0.000 17 E CB 0.000 29.675 29.700 -0.042 0.000 0.000 17 E HN 0.000 8.184 8.360 -0.077 0.130 0.000