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 1h6e_1_P DATA FIRST_RESID 197 DATA SEQUENCE TTGVYVKMPP 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 197 T HA 0.000 nan 4.350 nan 0.000 0.228 197 T C 0.000 174.678 174.700 -0.036 0.000 1.109 197 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 197 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 198 T N 1.384 115.907 114.554 -0.051 0.000 3.151 198 T HA 0.362 4.712 4.350 0.000 0.000 0.257 198 T C 1.596 176.235 174.700 -0.101 0.000 0.872 198 T CA 0.583 62.646 62.100 -0.063 0.000 0.873 198 T CB 0.227 69.066 68.868 -0.048 0.000 1.272 198 T HN 0.953 nan 8.240 nan 0.000 0.543 199 G N 0.628 109.358 108.800 -0.117 0.000 2.833 199 G HA2 0.332 4.292 3.960 0.000 0.000 0.214 199 G HA3 0.332 4.292 3.960 0.000 0.000 0.214 199 G C 0.422 175.161 174.900 -0.268 0.000 1.075 199 G CA 0.098 45.084 45.100 -0.190 0.000 0.799 199 G HN 0.384 nan 8.290 nan 0.000 0.541 200 V N 1.499 121.324 119.914 -0.148 0.000 2.644 200 V HA 0.200 4.320 4.120 0.000 0.000 0.305 200 V C -0.043 175.978 176.094 -0.123 0.000 1.053 200 V CA -0.401 61.846 62.300 -0.087 0.000 1.186 200 V CB 0.044 31.851 31.823 -0.026 0.000 0.895 200 V HN 0.284 nan 8.190 nan 0.000 0.490 201 Y N 4.327 124.627 120.300 -0.000 0.000 2.340 201 Y HA 0.630 5.180 4.550 -0.000 0.000 0.327 201 Y C 0.477 176.377 175.900 -0.000 0.000 1.321 201 Y CA -0.178 57.922 58.100 -0.000 0.000 1.433 201 Y CB 1.472 39.932 38.460 -0.000 0.000 1.373 201 Y HN 0.443 nan 8.280 nan 0.000 0.538 202 V N 0.950 120.995 119.914 0.218 0.000 2.851 202 V HA 0.264 4.384 4.120 0.000 0.000 0.307 202 V C -1.254 174.890 176.094 0.084 0.000 1.129 202 V CA -1.741 60.625 62.300 0.110 0.000 0.932 202 V CB 2.022 33.886 31.823 0.068 0.000 1.024 202 V HN 0.528 nan 8.190 nan 0.000 0.426 203 K N 3.885 124.315 120.400 0.049 0.000 2.448 203 K HA 0.384 4.704 4.320 0.000 0.000 0.278 203 K C -0.177 176.438 176.600 0.024 0.000 1.009 203 K CA 0.310 56.612 56.287 0.026 0.000 0.995 203 K CB 0.090 32.599 32.500 0.016 0.000 0.917 203 K HN 0.561 nan 8.250 nan 0.000 0.481 204 M N 4.277 123.887 119.600 0.016 0.000 2.228 204 M HA 0.168 4.648 4.480 0.000 0.000 0.326 204 M C -1.559 174.746 176.300 0.010 0.000 1.122 204 M CA -1.429 53.880 55.300 0.015 0.000 1.161 204 M CB 0.737 33.343 32.600 0.010 0.000 1.437 204 M HN 0.474 nan 8.290 nan 0.000 0.465 205 P HA 0.367 nan 4.420 nan 0.000 0.202 205 P C -2.391 174.912 177.300 0.005 0.000 1.869 205 P CA -0.836 62.268 63.100 0.007 0.000 1.017 205 P CB -0.842 30.863 31.700 0.008 0.000 1.848 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.101 63.100 0.002 0.000 0.800 206 P CB 0.000 31.700 31.700 -0.000 0.000 0.726