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 1c1v_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 4.467 4.460 0.011 0.000 0.325 1 C C 0.000 174.997 174.990 0.011 0.000 1.270 1 C CA 0.000 59.024 59.018 0.010 0.000 1.963 1 C CB 0.000 27.744 27.740 0.007 0.000 2.134 2 G N -0.658 108.149 108.800 0.011 0.000 2.238 2 G HA2 -0.223 3.741 3.960 0.006 0.000 0.270 2 G HA3 -0.223 3.741 3.960 0.007 0.000 0.270 2 G C -1.201 173.710 174.900 0.017 0.000 0.977 2 G CA 0.672 45.778 45.100 0.010 0.000 0.639 2 G HN 0.167 8.463 8.290 0.010 0.000 0.544 3 L N -0.048 121.190 121.223 0.025 0.000 2.296 3 L HA 0.148 4.513 4.340 0.041 0.000 0.286 3 L C -1.381 175.521 176.870 0.053 0.000 1.023 3 L CA -1.205 53.658 54.840 0.038 0.000 0.812 3 L CB 0.466 42.545 42.059 0.032 0.000 1.223 3 L HN -0.496 7.673 8.230 0.022 0.075 0.421 4 R N 3.609 124.161 120.500 0.086 0.000 2.221 4 R HA 0.242 4.638 4.340 0.093 0.000 0.327 4 R C -0.953 175.417 176.300 0.117 0.000 1.033 4 R CA -2.187 53.988 56.100 0.126 0.000 0.887 4 R CB -0.798 29.637 30.300 0.226 0.000 1.057 4 R HN -0.023 8.592 8.270 0.094 -0.289 0.455 5 P HA -0.260 4.172 4.420 0.020 0.000 0.218 5 P C -1.054 176.237 177.300 -0.014 0.000 1.152 5 P CA 2.607 65.723 63.100 0.027 0.000 0.857 5 P CB -0.509 31.201 31.700 0.016 0.000 0.787 6 L N -6.613 114.593 121.223 -0.028 0.000 2.592 6 L HA 0.072 4.273 4.340 -0.232 0.000 0.227 6 L C -0.296 176.230 176.870 -0.574 0.000 1.127 6 L CA -0.366 54.311 54.840 -0.272 0.000 0.884 6 L CB -0.575 41.279 42.059 -0.342 0.000 1.065 6 L HN -0.448 7.795 8.230 0.062 0.024 0.457 7 F N -2.915 117.035 119.950 -0.000 0.000 1.963 7 F HA -0.164 4.403 4.527 -0.000 -0.040 0.218 7 F C 0.835 176.635 175.800 -0.000 0.000 1.249 7 F CA 1.658 59.658 58.000 -0.000 0.000 1.294 7 F CB 0.866 39.866 39.000 -0.000 0.000 1.877 7 F HN -0.270 7.935 8.300 0.136 0.177 0.210 8 E N -0.115 120.217 120.200 0.220 0.000 2.086 8 E HA -0.382 4.026 4.350 0.097 0.000 0.205 8 E C 2.147 178.786 176.600 0.065 0.000 1.027 8 E CA 3.663 60.128 56.400 0.107 0.000 0.830 8 E CB -0.947 28.802 29.700 0.081 0.000 0.751 8 E HN 0.372 8.906 8.360 0.290 0.000 0.456 9 K N -2.602 117.832 120.400 0.056 0.000 2.360 9 K HA -0.169 4.165 4.320 0.023 0.000 0.201 9 K C 1.286 177.891 176.600 0.008 0.000 1.046 9 K CA 1.917 58.219 56.287 0.025 0.000 0.945 9 K CB -0.131 32.380 32.500 0.019 0.000 0.750 9 K HN -0.677 7.619 8.250 0.076 0.000 0.464 10 K N -3.797 116.604 120.400 0.001 0.000 2.402 10 K HA 0.088 4.397 4.320 -0.019 0.000 0.203 10 K C -0.096 176.502 176.600 -0.004 0.000 1.077 10 K CA -0.497 55.777 56.287 -0.021 0.000 1.051 10 K CB 1.355 33.814 32.500 -0.068 0.000 0.907 10 K HN -0.102 7.969 8.250 0.017 0.189 0.554 11 S N -1.916 113.799 115.700 0.024 0.000 3.812 11 S HA -0.373 4.127 4.470 0.051 0.000 0.341 11 S C -1.389 173.240 174.600 0.048 0.000 1.057 11 S CA 1.257 59.479 58.200 0.037 0.000 1.015 11 S CB -1.326 61.887 63.200 0.021 0.000 0.893 11 S HN 0.056 8.198 8.310 0.036 0.189 0.476 12 L N -0.433 120.836 121.223 0.075 0.000 2.334 12 L HA 0.221 4.607 4.340 0.076 0.000 0.276 12 L C -0.929 176.118 176.870 0.295 0.000 1.014 12 L CA -0.866 54.036 54.840 0.103 0.000 0.815 12 L CB 1.737 43.769 42.059 -0.046 0.000 1.268 12 L HN -0.202 7.951 8.230 0.087 0.129 0.428 13 E N 1.168 121.523 120.200 0.259 0.000 3.029 13 E HA 0.045 4.505 4.350 0.183 0.000 0.249 13 E C 0.431 177.177 176.600 0.243 0.000 1.089 13 E CA -1.235 55.290 56.400 0.208 0.000 1.089 13 E CB 1.239 30.991 29.700 0.087 0.000 1.428 13 E HN 0.128 8.595 8.360 0.178 0.000 0.555 14 G N -0.741 108.058 108.800 -0.002 0.000 2.881 14 G HA2 -0.415 3.545 3.960 -0.001 0.000 0.681 14 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.681 14 G C -0.677 174.223 174.900 0.000 0.000 1.567 14 G CA 0.127 45.226 45.100 -0.001 0.000 1.013 14 G HN 0.140 8.429 8.290 -0.002 0.000 0.580 15 R N 0.000 120.501 120.500 0.001 0.000 2.786 15 R HA 0.000 4.342 4.340 0.003 0.000 0.208 15 R CA 0.000 56.102 56.100 0.003 0.000 0.921 15 R CB 0.000 30.302 30.300 0.003 0.000 0.687 15 R HN 0.000 8.271 8.270 0.001 0.000 0.535