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 1ae8_1_L DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLEGR 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.190 109.998 108.800 0.014 0.000 2.175 2 G HA2 -0.211 3.751 3.960 0.004 0.000 0.265 2 G HA3 -0.211 3.751 3.960 0.004 0.000 0.265 2 G C -0.278 174.636 174.900 0.022 0.000 0.979 2 G CA 0.812 45.920 45.100 0.014 0.000 0.663 2 G HN 1.414 nan 8.290 nan 0.000 0.533 3 L N 0.921 122.161 121.223 0.028 0.000 2.295 3 L HA 0.472 4.815 4.340 0.004 0.000 0.281 3 L C 0.834 177.736 176.870 0.054 0.000 1.018 3 L CA -0.916 53.948 54.840 0.039 0.000 0.841 3 L CB 1.132 43.209 42.059 0.030 0.000 1.218 3 L HN 0.081 nan 8.230 nan 0.000 0.424 4 R N 3.700 124.251 120.500 0.085 0.000 2.389 4 R HA 0.147 4.489 4.340 0.004 0.000 0.295 4 R C -1.541 174.820 176.300 0.101 0.000 1.075 4 R CA -1.556 54.618 56.100 0.123 0.000 1.005 4 R CB 0.564 30.998 30.300 0.223 0.000 0.987 4 R HN 0.291 nan 8.270 nan 0.000 0.452 5 P HA -0.167 nan 4.420 nan 0.000 0.215 5 P C 0.716 177.995 177.300 -0.035 0.000 1.153 5 P CA 1.103 64.212 63.100 0.015 0.000 0.853 5 P CB 0.245 31.949 31.700 0.007 0.000 0.788 6 L N -3.680 117.502 121.223 -0.070 0.000 2.558 6 L HA 0.158 4.500 4.340 0.004 0.000 0.225 6 L C 1.410 177.907 176.870 -0.621 0.000 1.128 6 L CA 1.026 55.664 54.840 -0.336 0.000 0.868 6 L CB -1.121 40.677 42.059 -0.435 0.000 1.006 6 L HN -0.086 nan 8.230 nan 0.000 0.454 7 F N -1.073 118.877 119.950 -0.000 0.000 1.996 7 F HA 0.143 4.670 4.527 -0.000 0.000 0.222 7 F C 2.135 177.935 175.800 -0.000 0.000 1.203 7 F CA -0.245 57.755 58.000 -0.000 0.000 1.296 7 F CB -0.383 38.617 39.000 -0.000 0.000 1.782 7 F HN -0.237 nan 8.300 nan 0.000 0.334 8 E N 1.069 121.388 120.200 0.197 0.000 2.097 8 E HA -0.181 4.172 4.350 0.004 0.000 0.196 8 E C 1.801 178.436 176.600 0.058 0.000 1.000 8 E CA 1.436 57.897 56.400 0.102 0.000 0.804 8 E CB -0.212 29.535 29.700 0.078 0.000 0.740 8 E HN 0.106 nan 8.360 nan 0.000 0.454 9 K N 0.451 120.878 120.400 0.045 0.000 2.209 9 K HA -0.105 4.218 4.320 0.004 0.000 0.204 9 K C 1.212 177.813 176.600 0.002 0.000 1.048 9 K CA 1.102 57.400 56.287 0.018 0.000 0.940 9 K CB 0.005 32.511 32.500 0.010 0.000 0.729 9 K HN 0.160 nan 8.250 nan 0.000 0.451 10 K N -0.206 120.189 120.400 -0.008 0.000 2.374 10 K HA 0.109 4.432 4.320 0.004 0.000 0.202 10 K C 0.238 176.834 176.600 -0.007 0.000 1.040 10 K CA 0.016 56.288 56.287 -0.024 0.000 1.085 10 K CB 0.802 33.264 32.500 -0.064 0.000 0.873 10 K HN -0.098 nan 8.250 nan 0.000 0.539 11 S N 0.912 116.622 115.700 0.017 0.000 3.748 11 S HA -0.131 4.341 4.470 0.004 0.000 0.329 11 S C -0.246 174.379 174.600 0.042 0.000 1.104 11 S CA 0.199 58.417 58.200 0.030 0.000 0.954 11 S CB -1.405 61.806 63.200 0.019 0.000 0.910 11 S HN 0.281 nan 8.310 nan 0.000 0.494 12 L N 1.008 122.269 121.223 0.063 0.000 2.334 12 L HA 0.671 5.013 4.340 0.004 0.000 0.272 12 L C 0.813 177.829 176.870 0.243 0.000 1.020 12 L CA -0.886 54.015 54.840 0.102 0.000 0.812 12 L CB 1.387 43.451 42.059 0.009 0.000 1.264 12 L HN 0.298 nan 8.230 nan 0.000 0.439 13 E N 0.186 120.522 120.200 0.228 0.000 2.664 13 E HA 0.799 5.151 4.350 0.004 0.000 0.245 13 E C -0.318 176.409 176.600 0.212 0.000 1.016 13 E CA -0.541 55.969 56.400 0.184 0.000 0.963 13 E CB 1.768 31.518 29.700 0.083 0.000 1.360 13 E HN 0.749 nan 8.360 nan 0.000 0.472 14 G N 0.357 109.155 108.800 -0.002 0.000 2.373 14 G HA2 -0.137 3.825 3.960 0.004 0.000 0.634 14 G HA3 -0.137 3.825 3.960 0.004 0.000 0.634 14 G C -0.579 174.321 174.900 0.000 0.000 1.267 14 G CA -0.305 44.794 45.100 -0.002 0.000 1.008 14 G HN 0.544 nan 8.290 nan 0.000 0.497 15 R N 0.000 120.501 120.500 0.001 0.000 2.786 15 R HA 0.000 4.342 4.340 0.004 0.000 0.208 15 R CA 0.000 56.101 56.100 0.002 0.000 0.921 15 R CB 0.000 30.302 30.300 0.003 0.000 0.687 15 R HN 0.000 nan 8.270 nan 0.000 0.535