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 1z8i_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 0.014 0.000 1.270 1 C CA 0.000 59.025 59.018 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 0.546 109.354 108.800 0.014 0.000 2.200 2 G HA2 -0.226 3.734 3.960 0.000 0.000 0.267 2 G HA3 -0.226 3.734 3.960 0.000 0.000 0.267 2 G C -0.278 174.637 174.900 0.024 0.000 0.993 2 G CA 0.997 46.106 45.100 0.015 0.000 0.701 2 G HN 1.322 nan 8.290 nan 0.000 0.524 3 L N 0.352 121.593 121.223 0.030 0.000 2.316 3 L HA 0.478 4.818 4.340 0.000 0.000 0.280 3 L C 0.662 177.565 176.870 0.056 0.000 1.006 3 L CA -0.936 53.929 54.840 0.041 0.000 0.836 3 L CB 1.393 43.471 42.059 0.032 0.000 1.221 3 L HN 0.082 nan 8.230 nan 0.000 0.418 4 R N 3.775 124.330 120.500 0.090 0.000 2.298 4 R HA 0.209 4.549 4.340 0.000 0.000 0.310 4 R C -1.688 174.669 176.300 0.096 0.000 1.068 4 R CA -1.607 54.567 56.100 0.124 0.000 0.957 4 R CB 0.779 31.220 30.300 0.235 0.000 1.003 4 R HN 0.297 nan 8.270 nan 0.000 0.454 5 P HA -0.183 nan 4.420 nan 0.000 0.216 5 P C 0.655 177.925 177.300 -0.049 0.000 1.153 5 P CA 1.373 64.476 63.100 0.006 0.000 0.858 5 P CB 0.210 31.911 31.700 0.001 0.000 0.789 6 L N -4.001 117.167 121.223 -0.092 0.000 2.591 6 L HA 0.084 4.424 4.340 0.000 0.000 0.228 6 L C 1.186 177.610 176.870 -0.743 0.000 1.133 6 L CA 0.501 55.132 54.840 -0.349 0.000 0.880 6 L CB -0.262 41.573 42.059 -0.373 0.000 1.033 6 L HN -0.023 nan 8.230 nan 0.000 0.450 7 F N -0.896 119.054 119.950 -0.000 0.000 1.939 7 F HA 0.121 4.648 4.527 -0.000 0.000 0.225 7 F C 2.123 177.923 175.800 -0.000 0.000 1.213 7 F CA -0.260 57.740 58.000 -0.000 0.000 1.303 7 F CB -0.207 38.793 39.000 -0.000 0.000 1.808 7 F HN -0.298 nan 8.300 nan 0.000 0.329 8 E N 0.791 121.116 120.200 0.209 0.000 2.118 8 E HA -0.180 4.170 4.350 0.000 0.000 0.195 8 E C 1.741 178.375 176.600 0.057 0.000 0.992 8 E CA 1.278 57.743 56.400 0.108 0.000 0.804 8 E CB -0.175 29.576 29.700 0.085 0.000 0.741 8 E HN 0.001 nan 8.360 nan 0.000 0.458 9 K N 0.448 120.873 120.400 0.042 0.000 2.283 9 K HA -0.025 4.295 4.320 0.000 0.000 0.202 9 K C 0.903 177.499 176.600 -0.007 0.000 1.048 9 K CA 1.013 57.307 56.287 0.013 0.000 0.948 9 K CB 0.182 32.686 32.500 0.005 0.000 0.742 9 K HN 0.018 nan 8.250 nan 0.000 0.458 10 K N -0.743 119.644 120.400 -0.021 0.000 2.373 10 K HA 0.205 4.525 4.320 0.000 0.000 0.202 10 K C -0.310 176.280 176.600 -0.017 0.000 1.025 10 K CA 0.085 56.349 56.287 -0.039 0.000 1.115 10 K CB 0.730 33.176 32.500 -0.090 0.000 0.858 10 K HN -0.141 nan 8.250 nan 0.000 0.525 11 S N 1.049 116.755 115.700 0.010 0.000 3.641 11 S HA -0.140 4.330 4.470 0.000 0.000 0.346 11 S C -0.297 174.326 174.600 0.037 0.000 1.074 11 S CA 0.470 58.685 58.200 0.025 0.000 1.026 11 S CB -1.242 61.966 63.200 0.014 0.000 0.908 11 S HN 0.314 nan 8.310 nan 0.000 0.479 12 L N 0.658 121.916 121.223 0.058 0.000 2.346 12 L HA 0.532 4.872 4.340 0.000 0.000 0.276 12 L C 0.800 177.814 176.870 0.241 0.000 1.006 12 L CA -0.659 54.239 54.840 0.096 0.000 0.817 12 L CB 1.531 43.592 42.059 0.005 0.000 1.272 12 L HN 0.199 nan 8.230 nan 0.000 0.421 13 E N 0.831 121.152 120.200 0.201 0.000 3.466 13 E HA 0.110 4.460 4.350 0.000 0.000 0.265 13 E C -0.339 176.389 176.600 0.214 0.000 1.291 13 E CA -0.800 55.703 56.400 0.172 0.000 1.226 13 E CB 0.446 30.192 29.700 0.077 0.000 1.404 13 E HN 0.547 nan 8.360 nan 0.000 0.697 14 D N 0.000 120.399 120.400 -0.002 0.000 6.856 14 D HA 0.000 4.640 4.640 0.000 0.000 0.175 14 D CA 0.000 53.999 54.000 -0.002 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