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 1jk8_1_C DATA FIRST_RESID 1 DATA SEQUENCE LVEALYLVCG ERGG 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.865 176.870 -0.009 0.000 1.165 1 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 1 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 2 V N -1.502 118.406 119.914 -0.011 0.000 2.732 2 V HA 0.679 4.799 4.120 -0.001 0.000 0.310 2 V C 0.171 176.257 176.094 -0.013 0.000 1.053 2 V CA -0.752 61.542 62.300 -0.010 0.000 0.957 2 V CB 1.555 33.372 31.823 -0.010 0.000 1.018 2 V HN 0.115 nan 8.190 nan 0.000 0.452 3 E N 1.876 122.069 120.200 -0.011 0.000 2.392 3 E HA 0.503 4.853 4.350 -0.001 0.000 0.264 3 E C 0.226 176.814 176.600 -0.021 0.000 1.024 3 E CA 0.305 56.697 56.400 -0.013 0.000 0.903 3 E CB 1.431 31.128 29.700 -0.005 0.000 0.963 3 E HN 1.065 nan 8.360 nan 0.000 0.432 4 A N 2.759 125.558 122.820 -0.034 0.000 2.288 4 A HA 0.826 5.146 4.320 -0.001 0.000 0.328 4 A C -0.346 177.204 177.584 -0.056 0.000 1.123 4 A CA -0.712 51.291 52.037 -0.056 0.000 0.861 4 A CB 0.791 19.738 19.000 -0.088 0.000 1.272 4 A HN 0.577 nan 8.150 nan 0.000 0.490 5 L N -2.546 118.634 121.223 -0.071 0.000 2.540 5 L HA 0.733 5.073 4.340 -0.001 0.000 0.256 5 L C -1.639 175.198 176.870 -0.055 0.000 1.001 5 L CA -1.030 53.794 54.840 -0.027 0.000 0.843 5 L CB 1.375 43.452 42.059 0.030 0.000 1.436 5 L HN 0.638 nan 8.230 nan 0.000 0.410 6 Y N 1.416 121.716 120.300 -0.000 0.000 2.309 6 Y HA 0.515 5.065 4.550 -0.000 0.000 0.327 6 Y C 0.057 175.957 175.900 -0.000 0.000 1.172 6 Y CA -0.106 57.994 58.100 -0.000 0.000 1.280 6 Y CB 1.326 39.786 38.460 -0.000 0.000 1.234 6 Y HN 0.357 nan 8.280 nan 0.000 0.512 7 L N 4.184 125.503 121.223 0.160 0.000 2.257 7 L HA 0.299 4.638 4.340 -0.001 0.000 0.290 7 L C -0.230 176.694 176.870 0.089 0.000 1.044 7 L CA -0.874 54.021 54.840 0.091 0.000 0.810 7 L CB 1.122 43.213 42.059 0.053 0.000 1.193 7 L HN 0.397 nan 8.230 nan 0.000 0.425 8 V N 4.370 124.322 119.914 0.064 0.000 2.540 8 V HA -0.011 4.109 4.120 -0.001 0.000 0.297 8 V C 0.387 176.499 176.094 0.030 0.000 1.024 8 V CA -0.245 62.078 62.300 0.038 0.000 1.105 8 V CB 0.872 32.708 31.823 0.022 0.000 0.938 8 V HN 0.876 nan 8.190 nan 0.000 0.482 9 C N 5.955 125.270 119.300 0.024 0.000 2.652 9 C HA 0.553 5.012 4.460 -0.001 0.000 0.412 9 C C 1.079 176.076 174.990 0.012 0.000 1.294 9 C CA -0.032 58.998 59.018 0.019 0.000 2.127 9 C CB -0.005 27.745 27.740 0.017 0.000 2.691 9 C HN 1.124 nan 8.230 nan 0.000 0.615 10 G N 2.623 111.430 108.800 0.011 0.000 2.332 10 G HA2 0.396 4.355 3.960 -0.001 0.000 0.310 10 G HA3 0.396 4.355 3.960 -0.001 0.000 0.310 10 G C -0.342 174.561 174.900 0.006 0.000 1.123 10 G CA -0.184 44.920 45.100 0.008 0.000 0.873 10 G HN 0.787 nan 8.290 nan 0.000 0.460 11 E N 0.680 120.882 120.200 0.004 0.000 2.415 11 E HA 0.001 4.350 4.350 -0.001 0.000 0.262 11 E C 0.436 177.038 176.600 0.003 0.000 1.038 11 E CA -0.037 56.365 56.400 0.002 0.000 0.921 11 E CB 1.291 30.991 29.700 0.001 0.000 0.950 11 E HN 0.471 nan 8.360 nan 0.000 0.438 12 R N 1.252 121.754 120.500 0.002 0.000 2.370 12 R HA 0.156 4.495 4.340 -0.001 0.000 0.309 12 R C -0.067 176.234 176.300 0.002 0.000 1.059 12 R CA -0.039 56.063 56.100 0.002 0.000 0.981 12 R CB 0.261 30.562 30.300 0.002 0.000 0.972 12 R HN 0.489 nan 8.270 nan 0.000 0.437 13 G N 2.225 111.027 108.800 0.002 0.000 2.356 13 G HA2 0.476 4.436 3.960 -0.001 0.000 0.298 13 G HA3 0.476 4.436 3.960 -0.001 0.000 0.298 13 G C -0.315 174.586 174.900 0.002 0.000 1.145 13 G CA -0.505 44.596 45.100 0.002 0.000 0.850 13 G HN 0.748 nan 8.290 nan 0.000 0.487 14 G N 0.000 108.801 108.800 0.001 0.000 5.446 14 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 14 G CA 0.000 45.101 45.100 0.001 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925