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 1z8j_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLED 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 nan 4.460 nan 0.000 0.325 1 C C 0.000 174.998 174.990 0.013 0.000 1.270 1 C CA 0.000 59.025 59.018 0.012 0.000 1.963 1 C CB 0.000 27.745 27.740 0.009 0.000 2.134 2 G N 1.165 109.975 108.800 0.016 0.000 2.162 2 G HA2 -0.185 3.775 3.960 0.000 0.000 0.260 2 G HA3 -0.185 3.775 3.960 0.000 0.000 0.260 2 G C -0.361 174.553 174.900 0.024 0.000 0.976 2 G CA 0.659 45.768 45.100 0.016 0.000 0.655 2 G HN 1.371 nan 8.290 nan 0.000 0.533 3 L N 0.799 122.040 121.223 0.030 0.000 2.316 3 L HA 0.508 4.848 4.340 0.000 0.000 0.280 3 L C 0.669 177.573 176.870 0.056 0.000 1.006 3 L CA -0.944 53.921 54.840 0.041 0.000 0.836 3 L CB 1.396 43.474 42.059 0.032 0.000 1.221 3 L HN 0.082 nan 8.230 nan 0.000 0.418 4 R N 3.844 124.398 120.500 0.090 0.000 2.298 4 R HA 0.187 4.527 4.340 0.000 0.000 0.310 4 R C -1.660 174.696 176.300 0.094 0.000 1.068 4 R CA -1.597 54.576 56.100 0.123 0.000 0.957 4 R CB 0.715 31.156 30.300 0.235 0.000 1.003 4 R HN 0.304 nan 8.270 nan 0.000 0.454 5 P HA -0.182 nan 4.420 nan 0.000 0.216 5 P C 0.611 177.879 177.300 -0.054 0.000 1.150 5 P CA 1.107 64.208 63.100 0.002 0.000 0.843 5 P CB 0.252 31.950 31.700 -0.003 0.000 0.787 6 L N -3.818 117.345 121.223 -0.100 0.000 2.591 6 L HA 0.162 4.502 4.340 0.000 0.000 0.228 6 L C 1.163 177.598 176.870 -0.725 0.000 1.133 6 L CA 1.135 55.758 54.840 -0.363 0.000 0.880 6 L CB -0.845 40.965 42.059 -0.415 0.000 1.033 6 L HN -0.082 nan 8.230 nan 0.000 0.450 7 F N -1.501 118.449 119.950 -0.000 0.000 1.948 7 F HA 0.147 4.674 4.527 -0.000 0.000 0.221 7 F C 2.072 177.872 175.800 -0.000 0.000 1.234 7 F CA -0.265 57.735 58.000 -0.000 0.000 1.301 7 F CB -0.336 38.664 39.000 -0.000 0.000 1.848 7 F HN -0.256 nan 8.300 nan 0.000 0.260 8 E N 0.946 121.276 120.200 0.217 0.000 2.097 8 E HA -0.211 4.139 4.350 0.000 0.000 0.196 8 E C 1.717 178.353 176.600 0.061 0.000 1.000 8 E CA 1.650 58.117 56.400 0.110 0.000 0.804 8 E CB -0.272 29.478 29.700 0.084 0.000 0.740 8 E HN 0.205 nan 8.360 nan 0.000 0.454 9 K N 0.002 120.429 120.400 0.045 0.000 2.365 9 K HA 0.004 4.324 4.320 0.000 0.000 0.199 9 K C 1.139 177.738 176.600 -0.003 0.000 1.045 9 K CA 0.802 57.098 56.287 0.016 0.000 0.962 9 K CB 0.218 32.722 32.500 0.008 0.000 0.759 9 K HN -0.049 nan 8.250 nan 0.000 0.469 10 K N -0.450 119.941 120.400 -0.015 0.000 2.373 10 K HA 0.174 4.494 4.320 0.000 0.000 0.202 10 K C -0.300 176.293 176.600 -0.012 0.000 1.025 10 K CA 0.073 56.340 56.287 -0.034 0.000 1.115 10 K CB 0.926 33.374 32.500 -0.085 0.000 0.858 10 K HN -0.115 nan 8.250 nan 0.000 0.525 11 S N 1.084 116.794 115.700 0.016 0.000 3.641 11 S HA -0.141 4.329 4.470 0.000 0.000 0.346 11 S C -0.290 174.337 174.600 0.045 0.000 1.074 11 S CA 0.476 58.694 58.200 0.031 0.000 1.026 11 S CB -1.290 61.920 63.200 0.018 0.000 0.908 11 S HN 0.306 nan 8.310 nan 0.000 0.479 12 L N 0.696 121.963 121.223 0.074 0.000 2.329 12 L HA 0.558 4.898 4.340 0.000 0.000 0.279 12 L C 0.637 177.667 176.870 0.267 0.000 1.014 12 L CA -0.508 54.404 54.840 0.120 0.000 0.814 12 L CB 1.549 43.630 42.059 0.036 0.000 1.257 12 L HN 0.265 nan 8.230 nan 0.000 0.424 13 E N 1.432 121.754 120.200 0.204 0.000 2.790 13 E HA 0.072 4.422 4.350 0.000 0.000 0.256 13 E C -0.221 176.475 176.600 0.160 0.000 1.246 13 E CA -0.711 55.778 56.400 0.147 0.000 1.041 13 E CB 0.721 30.462 29.700 0.069 0.000 1.272 13 E HN 0.613 nan 8.360 nan 0.000 0.603 14 D N 0.000 120.398 120.400 -0.003 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 14 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 14 D HN 0.000 nan 8.370 nan 0.000 0.683