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 2cfj_1_A DATA FIRST_RESID 1 DATA SEQUENCE CRKAGVGQXW KENXPLNVS 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 C HA 0.000 4.475 4.460 0.025 0.000 0.325 1 C C 0.000 175.003 174.990 0.022 0.000 1.270 1 C CA 0.000 59.030 59.018 0.021 0.000 1.963 1 C CB 0.000 27.749 27.740 0.015 0.000 2.134 2 R N 5.562 126.077 120.500 0.024 0.000 2.867 2 R HA 0.132 4.484 4.340 0.019 0.000 0.288 2 R C -0.814 175.498 176.300 0.020 0.000 1.360 2 R CA 0.054 56.169 56.100 0.024 0.000 1.042 2 R CB 1.187 31.506 30.300 0.033 0.000 1.287 2 R HN 0.764 9.049 8.270 0.025 0.000 0.404 3 K N 3.476 123.883 120.400 0.012 0.000 11.208 3 K HA -0.466 3.856 4.320 0.002 0.000 0.528 3 K C -1.002 175.597 176.600 -0.002 0.000 0.393 3 K CA 1.829 58.118 56.287 0.004 0.000 1.921 3 K CB -0.879 31.623 32.500 0.004 0.000 0.787 3 K HN 0.432 8.688 8.250 0.011 0.000 1.252 4 A N -0.098 122.719 122.820 -0.005 0.000 2.366 4 A HA 0.128 4.436 4.320 -0.020 0.000 0.249 4 A C 1.005 178.587 177.584 -0.003 0.000 1.084 4 A CA -0.214 51.814 52.037 -0.014 0.000 0.794 4 A CB 0.823 19.804 19.000 -0.033 0.000 1.034 4 A HN -0.394 7.717 8.150 0.001 0.039 0.491 5 G N -0.846 107.949 108.800 -0.008 0.000 3.353 5 G HA2 -0.121 3.836 3.960 -0.004 0.000 0.247 5 G HA3 -0.121 3.841 3.960 0.003 0.000 0.247 5 G C -1.026 173.878 174.900 0.008 0.000 1.025 5 G CA 0.784 45.883 45.100 -0.000 0.000 1.863 5 G HN 0.664 8.944 8.290 -0.017 0.000 0.635 6 V N -0.239 119.687 119.914 0.019 0.000 4.496 6 V HA 0.079 4.221 4.120 0.036 0.000 0.146 6 V C -0.304 175.824 176.094 0.057 0.000 1.365 6 V CA 0.297 62.620 62.300 0.039 0.000 1.001 6 V CB 1.006 32.855 31.823 0.044 0.000 1.083 6 V HN -0.018 8.099 8.190 0.018 0.084 0.624 7 G N 2.073 110.912 108.800 0.063 0.000 2.303 7 G HA2 -0.322 3.673 3.960 0.058 0.000 0.260 7 G HA3 -0.322 3.828 3.960 0.066 -0.151 0.260 7 G C -0.633 174.341 174.900 0.123 0.000 1.106 7 G CA 0.052 45.197 45.100 0.075 0.000 0.900 7 G HN 0.137 8.456 8.290 0.049 0.000 0.495 11 K N 0.931 120.930 120.400 -0.668 0.000 2.242 11 K HA 0.201 4.278 4.320 -0.406 0.000 0.200 11 K C -0.917 175.079 176.600 -1.007 0.000 1.050 11 K CA 1.604 57.475 56.287 -0.694 0.000 0.981 11 K CB 1.081 33.360 32.500 -0.369 0.000 0.795 11 K HN 0.142 8.069 8.250 -0.539 0.000 0.477 12 E N -1.871 117.132 120.200 -1.995 0.000 8.027 12 E HA -0.226 3.446 4.350 -1.131 0.000 0.470 12 E C -1.746 174.555 176.600 -0.499 0.000 0.808 12 E CA 0.712 56.433 56.400 -1.131 0.000 1.520 12 E CB -0.252 29.133 29.700 -0.524 0.000 0.979 12 E HN 0.009 6.001 8.360 -3.947 0.000 0.262 16 L N -2.454 118.434 121.223 -0.559 0.000 2.403 16 L HA 0.333 4.539 4.340 -0.222 0.000 0.253 16 L C -0.980 175.736 176.870 -0.257 0.000 1.045 16 L CA -0.476 54.183 54.840 -0.301 0.000 0.845 16 L CB 1.629 43.561 42.059 -0.212 0.000 1.447 16 L HN -0.226 7.510 8.230 -0.824 0.000 0.411 17 N N -0.753 117.851 118.700 -0.160 0.000 2.483 17 N HA -0.112 4.575 4.740 -0.089 0.000 0.280 17 N C -0.709 174.736 175.510 -0.108 0.000 1.315 17 N CA 0.166 53.146 53.050 -0.117 0.000 0.637 17 N CB 0.005 38.428 38.487 -0.108 0.000 0.893 17 N HN 0.162 8.462 8.380 -0.134 0.000 0.535 18 V N 1.787 121.651 119.914 -0.083 0.000 2.407 18 V HA -0.193 3.881 4.120 -0.078 0.000 0.245 18 V C -0.197 175.866 176.094 -0.052 0.000 1.041 18 V CA 1.084 63.343 62.300 -0.068 0.000 1.040 18 V CB 0.336 32.127 31.823 -0.053 0.000 0.671 18 V HN 0.139 8.284 8.190 -0.076 0.000 0.455 19 S N 0.000 115.673 115.700 -0.045 0.000 2.498 19 S HA 0.000 4.450 4.470 -0.034 0.000 0.327 19 S CA 0.000 58.179 58.200 -0.034 0.000 1.107 19 S CB 0.000 63.184 63.200 -0.027 0.000 0.593 19 S HN 0.000 8.282 8.310 -0.047 0.000 0.517