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 2fmh_1_B DATA FIRST_RESID 204 DATA SEQUENCE QVDDLLDSLG F 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 204 Q HA 0.000 nan 4.340 nan 0.000 0.214 204 Q C 0.000 176.006 176.000 0.011 0.000 1.003 204 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 204 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 205 V N 1.513 121.436 119.914 0.015 0.000 2.326 205 V HA -0.126 3.994 4.120 -0.000 0.000 0.237 205 V C 1.533 177.645 176.094 0.031 0.000 1.044 205 V CA 2.095 64.410 62.300 0.025 0.000 1.035 205 V CB -0.212 31.626 31.823 0.024 0.000 0.675 205 V HN 0.289 nan 8.190 nan 0.000 0.470 206 D N 0.000 120.416 120.400 0.026 0.000 2.221 206 D HA -0.202 4.438 4.640 -0.000 0.000 0.204 206 D C 1.569 177.882 176.300 0.022 0.000 0.982 206 D CA 1.537 55.554 54.000 0.029 0.000 0.857 206 D CB -0.028 40.785 40.800 0.022 0.000 0.934 206 D HN 0.410 nan 8.370 nan 0.000 0.475 207 D N 0.137 120.545 120.400 0.013 0.000 2.213 207 D HA -0.061 4.579 4.640 -0.000 0.000 0.205 207 D C 2.030 178.326 176.300 -0.006 0.000 0.961 207 D CA 0.035 54.037 54.000 0.003 0.000 0.853 207 D CB 0.114 40.915 40.800 0.000 0.000 0.967 207 D HN 0.081 nan 8.370 nan 0.000 0.496 208 L N 0.132 121.354 121.223 -0.001 0.000 2.056 208 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 208 L C 1.976 178.831 176.870 -0.025 0.000 1.078 208 L CA 1.385 56.217 54.840 -0.014 0.000 0.749 208 L CB -0.464 41.597 42.059 0.003 0.000 0.901 208 L HN 0.048 nan 8.230 nan 0.000 0.433 209 L N -0.251 120.986 121.223 0.023 0.000 2.012 209 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 209 L C 2.352 179.222 176.870 0.000 0.000 1.073 209 L CA 1.559 56.438 54.840 0.065 0.000 0.748 209 L CB -0.998 41.138 42.059 0.128 0.000 0.891 209 L HN 0.327 nan 8.230 nan 0.000 0.431 210 D N -0.498 119.901 120.400 -0.001 0.000 2.116 210 D HA -0.215 4.425 4.640 -0.000 0.000 0.193 210 D C 2.347 178.610 176.300 -0.060 0.000 0.998 210 D CA 1.809 55.799 54.000 -0.016 0.000 0.836 210 D CB -0.339 40.456 40.800 -0.008 0.000 0.951 210 D HN 0.300 nan 8.370 nan 0.000 0.449 211 S N 0.137 115.792 115.700 -0.075 0.000 2.383 211 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 211 S C 2.012 176.510 174.600 -0.169 0.000 1.030 211 S CA 0.752 58.893 58.200 -0.098 0.000 1.002 211 S CB -0.394 62.756 63.200 -0.083 0.000 0.829 211 S HN 0.266 nan 8.310 nan 0.000 0.467 212 L N 0.820 121.874 121.223 -0.282 0.000 2.554 212 L HA 0.243 4.583 4.340 -0.000 0.000 0.226 212 L C 1.822 178.374 176.870 -0.531 0.000 1.137 212 L CA 0.393 54.896 54.840 -0.561 0.000 0.863 212 L CB -0.724 40.698 42.059 -1.061 0.000 0.985 212 L HN 0.626 nan 8.230 nan 0.000 0.451 213 G N -0.336 108.318 108.800 -0.243 0.000 2.176 213 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 213 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 213 G C 0.066 175.033 174.900 0.111 0.000 1.024 213 G CA -0.127 44.932 45.100 -0.069 0.000 0.755 213 G HN 0.094 nan 8.290 nan 0.000 0.507 214 F N 0.000 119.950 119.950 -0.000 0.000 0.000 214 F HA 0.000 4.527 4.527 -0.000 0.000 0.000 214 F CA 0.000 58.000 58.000 -0.000 0.000 0.000 214 F CB 0.000 39.000 39.000 -0.000 0.000 0.000 214 F HN 0.000 nan 8.300 nan 0.000 0.000