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 1m5a_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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.871 174.900 -0.048 0.000 0.946 1 G CA 0.000 45.125 45.100 0.041 0.000 0.502 2 I N 0.509 120.901 120.570 -0.298 0.000 2.151 2 I HA -0.194 3.972 4.170 -0.006 0.000 0.243 2 I C 2.652 178.615 176.117 -0.257 0.000 1.080 2 I CA 1.998 62.945 61.300 -0.589 0.000 1.339 2 I CB -0.159 37.231 38.000 -1.016 0.000 1.039 2 I HN 0.225 nan 8.210 nan 0.000 0.409 3 V N 1.076 120.883 119.914 -0.179 0.000 2.324 3 V HA -0.312 3.804 4.120 -0.006 0.000 0.250 3 V C 2.373 178.431 176.094 -0.060 0.000 1.060 3 V CA 2.288 64.526 62.300 -0.103 0.000 1.042 3 V CB -0.878 30.899 31.823 -0.075 0.000 0.650 3 V HN 0.467 nan 8.190 nan 0.000 0.450 4 E N -0.405 119.768 120.200 -0.044 0.000 2.072 4 E HA -0.164 4.182 4.350 -0.006 0.000 0.191 4 E C 2.354 178.951 176.600 -0.005 0.000 0.985 4 E CA 0.890 57.281 56.400 -0.016 0.000 0.801 4 E CB -0.336 29.363 29.700 -0.002 0.000 0.750 4 E HN 0.510 nan 8.360 nan 0.000 0.452 5 Q N -0.786 119.014 119.800 0.001 0.000 2.119 5 Q HA -0.029 4.308 4.340 -0.006 0.000 0.201 5 Q C 1.876 177.887 176.000 0.018 0.000 0.972 5 Q CA 1.119 56.940 55.803 0.031 0.000 0.847 5 Q CB -0.151 28.640 28.738 0.088 0.000 0.903 5 Q HN 0.352 nan 8.270 nan 0.000 0.433 6 c N -1.850 116.739 118.600 -0.018 0.000 3.364 6 c HA 0.214 4.780 4.570 -0.006 0.000 0.340 6 c C 2.495 176.572 174.090 -0.022 0.000 1.336 6 c CA -0.530 55.791 56.329 -0.013 0.000 1.778 6 c CB -0.423 42.065 42.510 -0.036 0.000 2.398 6 c HN 0.646 nan 8.230 nan 0.000 0.667 7 C N 0.214 119.494 119.300 -0.033 0.000 2.406 7 C HA 0.080 4.536 4.460 -0.006 0.000 0.343 7 C C 2.740 177.720 174.990 -0.017 0.000 1.397 7 C CA 1.314 60.316 59.018 -0.027 0.000 2.069 7 C CB -0.950 26.767 27.740 -0.038 0.000 2.374 7 C HN 0.532 nan 8.230 nan 0.000 0.545 8 T N 0.363 114.908 114.554 -0.016 0.000 2.809 8 T HA 0.018 4.364 4.350 -0.006 0.000 0.260 8 T C 1.278 175.977 174.700 -0.002 0.000 1.039 8 T CA 1.564 63.659 62.100 -0.009 0.000 1.141 8 T CB -0.283 68.580 68.868 -0.009 0.000 0.869 8 T HN 0.614 nan 8.240 nan 0.000 0.437 9 S N 0.355 116.055 115.700 0.001 0.000 2.397 9 S HA 0.566 5.032 4.470 -0.006 0.000 0.261 9 S C -0.057 174.548 174.600 0.008 0.000 1.187 9 S CA -0.822 57.383 58.200 0.007 0.000 1.023 9 S CB -0.007 63.201 63.200 0.014 0.000 1.103 9 S HN 0.427 nan 8.310 nan 0.000 0.474 10 I N -0.286 120.293 120.570 0.015 0.000 2.785 10 I HA 0.772 4.938 4.170 -0.006 0.000 0.302 10 I C -0.928 175.208 176.117 0.031 0.000 1.069 10 I CA -1.055 60.256 61.300 0.018 0.000 1.045 10 I CB 1.482 39.492 38.000 0.016 0.000 1.236 10 I HN 0.880 nan 8.210 nan 0.000 0.429 11 c N 2.499 121.121 118.600 0.037 0.000 2.994 11 c HA 0.819 5.385 4.570 -0.006 0.000 0.305 11 c C 0.468 174.594 174.090 0.060 0.000 1.251 11 c CA -0.189 56.176 56.329 0.060 0.000 1.478 11 c CB 1.082 43.640 42.510 0.081 0.000 1.922 11 c HN 1.054 nan 8.230 nan 0.000 0.472 12 S N 1.736 117.486 115.700 0.084 0.000 2.655 12 S HA 0.428 4.894 4.470 -0.006 0.000 0.265 12 S C 0.952 175.581 174.600 0.049 0.000 1.240 12 S CA -0.722 57.529 58.200 0.085 0.000 0.986 12 S CB 0.318 63.619 63.200 0.169 0.000 0.985 12 S HN 0.850 nan 8.310 nan 0.000 0.562 13 L N -0.520 120.683 121.223 -0.033 0.000 2.141 13 L HA -0.088 4.248 4.340 -0.006 0.000 0.209 13 L C 2.319 179.121 176.870 -0.112 0.000 1.094 13 L CA 1.349 56.127 54.840 -0.102 0.000 0.763 13 L CB -0.844 41.094 42.059 -0.202 0.000 0.908 13 L HN 0.702 nan 8.230 nan 0.000 0.437 14 Y N 0.561 120.874 120.300 0.023 0.000 2.114 14 Y HA -0.329 4.220 4.550 -0.001 0.000 0.282 14 Y C 2.864 178.774 175.900 0.017 0.000 1.165 14 Y CA 1.641 59.749 58.100 0.014 0.000 1.148 14 Y CB -0.557 37.907 38.460 0.007 0.000 0.972 14 Y HN 0.209 nan 8.280 nan 0.000 0.504 15 Q N -0.370 119.539 119.800 0.181 0.000 2.083 15 Q HA -0.130 4.207 4.340 -0.006 0.000 0.198 15 Q C 2.257 178.349 176.000 0.153 0.000 0.969 15 Q CA 1.025 56.910 55.803 0.138 0.000 0.838 15 Q CB -0.286 28.540 28.738 0.147 0.000 0.900 15 Q HN 0.486 nan 8.270 nan 0.000 0.436 16 L N 0.880 122.194 121.223 0.151 0.000 2.261 16 L HA -0.216 4.121 4.340 -0.006 0.000 0.216 16 L C 1.679 178.650 176.870 0.169 0.000 1.114 16 L CA 1.051 56.019 54.840 0.212 0.000 0.777 16 L CB -0.273 41.847 42.059 0.102 0.000 0.910 16 L HN 0.308 nan 8.230 nan 0.000 0.440 17 E N -0.344 119.896 120.200 0.065 0.000 2.482 17 E HA -0.126 4.221 4.350 -0.006 0.000 0.196 17 E C 1.409 177.968 176.600 -0.069 0.000 1.047 17 E CA 0.268 56.679 56.400 0.020 0.000 0.869 17 E CB -0.142 29.573 29.700 0.024 0.000 0.836 17 E HN 0.631 nan 8.360 nan 0.000 0.520 18 N N 0.025 118.618 118.700 -0.178 0.000 2.443 18 N HA -0.149 4.587 4.740 -0.006 0.000 0.184 18 N C 0.437 175.552 175.510 -0.658 0.000 1.037 18 N CA 0.695 53.481 53.050 -0.440 0.000 0.896 18 N CB 0.057 38.150 38.487 -0.657 0.000 0.959 18 N HN 0.216 nan 8.380 nan 0.000 0.442 19 Y N -0.275 120.033 120.300 0.012 0.000 2.524 19 Y HA 0.282 4.829 4.550 -0.005 0.000 0.266 19 Y C 0.455 176.359 175.900 0.005 0.000 1.180 19 Y CA -1.035 57.070 58.100 0.007 0.000 1.244 19 Y CB -0.285 38.178 38.460 0.005 0.000 1.125 19 Y HN -0.011 nan 8.280 nan 0.000 0.524 20 C N 1.762 121.076 119.300 0.023 0.000 2.605 20 C HA 0.204 4.660 4.460 -0.006 0.000 0.404 20 C C 0.916 175.912 174.990 0.010 0.000 1.284 20 C CA -0.963 58.071 59.018 0.028 0.000 2.199 20 C CB -0.104 27.643 27.740 0.012 0.000 2.647 20 C HN 0.406 nan 8.230 nan 0.000 0.604 21 N N 0.000 118.711 118.700 0.018 0.000 1.763 21 N HA 0.000 4.736 4.740 -0.006 0.000 0.220 21 N CA 0.000 53.056 53.050 0.011 0.000 0.885 21 N CB 0.000 38.496 38.487 0.016 0.000 1.341 21 N HN 0.000 nan 8.380 nan 0.000 0.667