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 2kxq_1_B DATA FIRST_RESID 198 DATA SEQUENCE GPLGSELESP PPPYSRYPMD 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 198 G HA2 0.000 nan 3.960 nan 0.000 0.244 198 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 198 G C 0.000 174.902 174.900 0.004 0.000 0.946 198 G CA 0.000 45.102 45.100 0.003 0.000 0.502 199 P HA 0.356 4.778 4.420 0.004 0.000 0.285 199 P C -0.717 176.586 177.300 0.005 0.000 1.259 199 P CA -0.759 62.343 63.100 0.004 0.000 0.794 199 P CB 1.367 33.069 31.700 0.004 0.000 0.940 200 L N 1.989 123.215 121.223 0.006 0.000 2.349 200 L HA 0.195 4.539 4.340 0.007 0.000 0.200 200 L C -0.539 176.335 176.870 0.007 0.000 1.064 200 L CA 0.518 55.362 54.840 0.007 0.000 0.821 200 L CB 0.396 42.459 42.059 0.008 0.000 1.027 200 L HN 0.458 8.692 8.230 0.006 0.000 0.476 201 G N -2.267 106.537 108.800 0.007 0.000 2.734 201 G HA2 -0.033 3.931 3.960 0.006 0.000 0.293 201 G HA3 -0.033 3.931 3.960 0.008 0.000 0.293 201 G C -1.389 173.514 174.900 0.006 0.000 1.422 201 G CA -0.220 44.885 45.100 0.007 0.000 1.177 201 G HN -0.556 7.738 8.290 0.007 0.000 0.565 202 S N 1.381 117.084 115.700 0.005 0.000 3.654 202 S HA -0.262 4.211 4.470 0.004 0.000 0.640 202 S C 0.432 175.034 174.600 0.004 0.000 2.223 202 S CA 0.877 59.080 58.200 0.005 0.000 2.391 202 S CB 0.361 63.564 63.200 0.005 0.000 0.328 202 S HN 0.100 8.413 8.310 0.005 0.000 1.790 203 E N 0.630 120.833 120.200 0.004 0.000 2.028 203 E HA -0.110 4.242 4.350 0.003 0.000 0.190 203 E C -0.477 176.125 176.600 0.004 0.000 0.984 203 E CA 1.716 58.118 56.400 0.004 0.000 0.800 203 E CB 0.592 30.294 29.700 0.003 0.000 0.758 203 E HN 0.346 8.708 8.360 0.004 0.000 0.448 204 L N -8.331 112.895 121.223 0.004 0.000 2.625 204 L HA 0.398 4.741 4.340 0.005 0.000 0.295 204 L C -0.806 176.068 176.870 0.005 0.000 1.368 204 L CA -0.198 54.645 54.840 0.005 0.000 0.685 204 L CB 0.012 42.073 42.059 0.004 0.000 1.012 204 L HN -0.703 7.529 8.230 0.004 0.000 0.523 205 E N 1.559 121.763 120.200 0.006 0.000 3.588 205 E HA 0.173 4.527 4.350 0.006 0.000 0.213 205 E C -1.009 175.596 176.600 0.008 0.000 1.168 205 E CA -0.123 56.281 56.400 0.006 0.000 1.254 205 E CB -0.040 29.664 29.700 0.006 0.000 1.302 205 E HN 0.010 8.373 8.360 0.006 0.000 0.429 206 S N 1.876 117.581 115.700 0.009 0.000 2.406 206 S HA 0.319 4.795 4.470 0.011 0.000 0.224 206 S C -1.144 173.463 174.600 0.012 0.000 1.426 206 S CA -2.527 55.679 58.200 0.011 0.000 1.179 206 S CB -0.308 62.898 63.200 0.010 0.000 1.042 206 S HN -0.047 8.267 8.310 0.008 0.000 0.479 207 P HA 0.399 4.826 4.420 0.013 0.000 0.204 207 P C -2.316 174.994 177.300 0.018 0.000 1.180 207 P CA 0.187 63.295 63.100 0.014 0.000 0.897 207 P CB -1.666 30.041 31.700 0.012 0.000 0.737 208 P HA 0.293 4.730 4.420 0.028 0.000 0.276 208 P C -2.333 174.986 177.300 0.032 0.000 1.253 208 P CA -1.403 61.713 63.100 0.027 0.000 0.766 208 P CB -0.448 31.269 31.700 0.029 0.000 0.845 209 P HA 0.137 4.574 4.420 0.029 0.000 0.276 209 P C -1.945 175.384 177.300 0.048 0.000 1.235 209 P CA -1.637 61.483 63.100 0.034 0.000 0.772 209 P CB -0.384 31.333 31.700 0.028 0.000 0.871 210 P HA -0.194 4.275 4.420 0.083 0.000 0.271 210 P C -1.342 176.015 177.300 0.095 0.000 1.197 210 P CA 0.205 63.348 63.100 0.071 0.000 0.777 210 P CB 0.620 32.351 31.700 0.051 0.000 0.827 211 Y N 1.619 121.919 120.300 0.000 0.000 2.354 211 Y HA -0.048 4.496 4.550 -0.011 0.000 0.322 211 Y C -0.203 175.695 175.900 -0.004 0.000 1.253 211 Y CA 1.241 59.336 58.100 -0.009 0.000 1.272 211 Y CB 1.522 39.971 38.460 -0.019 0.000 1.255 211 Y HN 0.075 8.486 8.280 0.218 0.000 0.500 212 S N 3.447 118.523 115.700 -1.041 0.000 4.457 212 S HA -0.043 4.143 4.470 -0.473 0.000 0.059 212 S C -0.521 173.632 174.600 -0.745 0.000 0.860 212 S CA 0.385 58.187 58.200 -0.663 0.000 0.870 212 S CB 0.119 63.198 63.200 -0.202 0.000 0.644 212 S HN -0.080 7.131 8.310 -1.832 0.000 0.777 213 R N -2.554 117.121 120.500 -1.374 0.000 3.789 213 R HA -0.359 3.539 4.340 -0.736 0.000 0.414 213 R C -1.927 173.755 176.300 -1.032 0.000 0.593 213 R CA 2.078 57.639 56.100 -0.897 0.000 1.562 213 R CB -1.221 28.740 30.300 -0.566 0.000 2.091 213 R HN 0.073 6.557 8.270 -2.977 0.000 0.382 214 Y N -4.593 115.522 120.300 -0.308 0.000 2.571 214 Y HA 0.248 4.722 4.550 -0.127 0.000 0.341 214 Y C -2.390 173.420 175.900 -0.149 0.000 1.076 214 Y CA -3.417 54.583 58.100 -0.166 0.000 1.029 214 Y CB 1.061 39.456 38.460 -0.108 0.000 1.308 214 Y HN -0.884 7.003 8.280 -0.383 0.163 0.461 215 P HA -0.111 4.317 4.420 0.013 0.000 0.250 215 P C -1.508 175.806 177.300 0.022 0.000 1.198 215 P CA 0.252 63.372 63.100 0.033 0.000 1.118 215 P CB -0.382 31.343 31.700 0.042 0.000 1.208 216 M N 3.351 122.951 119.600 -0.000 0.000 2.188 216 M HA 0.017 4.500 4.480 0.006 0.000 0.357 216 M C 0.039 176.343 176.300 0.006 0.000 1.204 216 M CA -1.791 53.510 55.300 0.000 0.000 1.095 216 M CB 1.077 33.669 32.600 -0.014 0.000 1.604 216 M HN -0.374 7.903 8.290 -0.022 0.000 0.464 217 D N 0.000 120.403 120.400 0.006 0.000 0.000 217 D HA 0.000 4.646 4.640 0.009 0.000 0.000 217 D CA 0.000 54.004 54.000 0.007 0.000 0.000 217 D CB 0.000 40.802 40.800 0.004 0.000 0.000 217 D HN 0.000 8.372 8.370 0.003 0.000 0.000