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 1pww_1_C DATA FIRST_RESID 6 DATA SEQUENCE KKVYPYPMEP T 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.566 176.600 -0.057 0.000 0.988 6 K CA 0.000 56.267 56.287 -0.033 0.000 0.838 6 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 7 K N 1.447 121.789 120.400 -0.096 0.000 2.430 7 K HA 0.744 5.064 4.320 -0.000 0.000 0.268 7 K C -1.462 174.937 176.600 -0.335 0.000 1.043 7 K CA -0.913 55.279 56.287 -0.157 0.000 0.899 7 K CB 2.222 34.663 32.500 -0.099 0.000 1.472 7 K HN 0.249 nan 8.250 nan 0.000 0.451 8 V N 0.407 120.069 119.914 -0.420 0.000 3.206 8 V HA 0.445 4.565 4.120 -0.000 0.000 0.305 8 V C -1.833 173.913 176.094 -0.579 0.000 1.257 8 V CA -1.007 60.940 62.300 -0.590 0.000 1.057 8 V CB 1.751 33.418 31.823 -0.259 0.000 1.075 8 V HN 0.655 nan 8.190 nan 0.000 0.443 9 Y N 0.960 121.255 120.300 -0.009 0.000 2.555 9 Y HA 0.656 5.206 4.550 -0.000 0.000 0.326 9 Y C -1.685 174.206 175.900 -0.015 0.000 0.984 9 Y CA -2.440 55.645 58.100 -0.024 0.000 1.298 9 Y CB -0.292 38.141 38.460 -0.045 0.000 1.094 9 Y HN 0.526 nan 8.280 nan 0.000 0.500 10 P HA 0.040 nan 4.420 nan 0.000 0.278 10 P C -0.754 176.644 177.300 0.163 0.000 1.268 10 P CA 0.015 63.183 63.100 0.114 0.000 0.813 10 P CB 0.804 32.559 31.700 0.092 0.000 1.180 11 Y N -2.420 117.904 120.300 0.040 0.000 3.369 11 Y HA 0.109 4.659 4.550 0.000 0.000 0.191 11 Y C -2.158 173.755 175.900 0.021 0.000 0.645 11 Y CA -1.351 56.767 58.100 0.031 0.000 1.090 11 Y CB -0.261 38.218 38.460 0.031 0.000 1.144 11 Y HN 0.377 nan 8.280 nan 0.000 0.554 12 P HA -0.070 nan 4.420 nan 0.000 0.269 12 P C 0.415 177.725 177.300 0.016 0.000 1.185 12 P CA 0.478 63.628 63.100 0.082 0.000 0.769 12 P CB 0.474 32.221 31.700 0.078 0.000 0.809 13 M N 0.580 120.175 119.600 -0.009 0.000 2.237 13 M HA 0.337 4.817 4.480 -0.000 0.000 0.209 13 M C -0.035 176.254 176.300 -0.018 0.000 1.058 13 M CA 0.086 55.363 55.300 -0.038 0.000 1.376 13 M CB 0.144 32.722 32.600 -0.036 0.000 1.151 13 M HN 0.410 nan 8.290 nan 0.000 0.711 14 E N -0.286 119.902 120.200 -0.020 0.000 2.731 14 E HA 0.424 4.774 4.350 -0.000 0.000 0.248 14 E C -2.515 174.080 176.600 -0.009 0.000 1.084 14 E CA -1.438 54.955 56.400 -0.010 0.000 0.776 14 E CB 0.367 30.060 29.700 -0.012 0.000 1.404 14 E HN 0.431 nan 8.360 nan 0.000 0.395 15 P HA -0.162 nan 4.420 nan 0.000 0.212 15 P C 0.422 177.720 177.300 -0.004 0.000 0.907 15 P CA 0.942 64.040 63.100 -0.004 0.000 0.993 15 P CB -0.089 31.611 31.700 -0.000 0.000 0.646 16 T N 0.000 114.553 114.554 -0.002 0.000 0.000 16 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 16 T CA 0.000 62.099 62.100 -0.001 0.000 0.000 16 T CB 0.000 68.868 68.868 -0.000 0.000 0.000 16 T HN 0.000 nan 8.240 nan 0.000 0.000