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 1d6w_1_I DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEEXL 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.235 176.300 -0.109 0.000 2.045 355 D CA 0.000 54.031 54.000 0.051 0.000 0.868 355 D CB 0.000 40.825 40.800 0.042 0.000 0.688 356 F N 2.872 122.822 119.950 -0.000 0.000 2.410 356 F HA 0.329 4.856 4.527 -0.000 0.000 0.348 356 F C 1.070 176.870 175.800 -0.000 0.000 1.106 356 F CA -0.547 57.453 58.000 -0.000 0.000 1.163 356 F CB 0.821 39.821 39.000 -0.000 0.000 1.129 356 F HN -0.183 nan 8.300 nan 0.000 0.516 357 E N 2.209 122.457 120.200 0.080 0.000 2.392 357 E HA 0.278 4.625 4.350 -0.006 0.000 0.264 357 E C 0.157 176.815 176.600 0.098 0.000 1.024 357 E CA -0.267 56.170 56.400 0.061 0.000 0.903 357 E CB 0.658 30.374 29.700 0.026 0.000 0.963 357 E HN 0.731 nan 8.360 nan 0.000 0.432 358 E N 3.752 123.993 120.200 0.069 0.000 2.437 358 E HA 0.218 4.565 4.350 -0.006 0.000 0.263 358 E C 0.162 176.793 176.600 0.052 0.000 1.030 358 E CA 0.620 57.056 56.400 0.059 0.000 0.934 358 E CB -0.026 nan 29.700 nan 0.000 0.943 358 E HN 0.537 nan 8.360 nan 0.000 0.444 359 I N -1.654 118.943 120.570 0.045 0.000 2.607 359 I HA 0.662 4.829 4.170 -0.006 0.000 0.305 359 I C -2.241 173.889 176.117 0.022 0.000 0.995 359 I CA -2.738 58.583 61.300 0.035 0.000 1.148 359 I CB 1.735 39.756 38.000 0.035 0.000 1.323 359 I HN 0.258 nan 8.210 nan 0.000 0.461 360 P HA -0.064 nan 4.420 nan 0.000 0.257 360 P C 0.580 177.886 177.300 0.010 0.000 1.162 360 P CA 0.288 63.395 63.100 0.013 0.000 0.762 360 P CB 0.509 32.216 31.700 0.011 0.000 0.753 361 E N 2.668 122.873 120.200 0.008 0.000 2.130 361 E HA -0.199 4.147 4.350 -0.006 0.000 0.196 361 E C 0.548 177.150 176.600 0.003 0.000 0.998 361 E CA 1.033 57.436 56.400 0.006 0.000 0.806 361 E CB 0.315 30.018 29.700 0.005 0.000 0.738 361 E HN 0.564 nan 8.360 nan 0.000 0.459 364 L N 0.000 121.221 121.223 -0.003 0.000 2.949 364 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 364 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 364 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502