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 2uuf_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 1.121 109.930 108.800 0.016 0.000 2.168 2 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.263 2 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.263 2 G C -0.336 174.579 174.900 0.024 0.000 0.977 2 G CA 0.701 45.811 45.100 0.017 0.000 0.659 2 G HN 1.375 nan 8.290 nan 0.000 0.533 3 L N 0.832 122.073 121.223 0.030 0.000 2.295 3 L HA 0.492 4.832 4.340 -0.000 0.000 0.281 3 L C 0.795 177.699 176.870 0.056 0.000 1.018 3 L CA -0.884 53.980 54.840 0.041 0.000 0.841 3 L CB 1.219 43.297 42.059 0.031 0.000 1.218 3 L HN 0.079 nan 8.230 nan 0.000 0.424 4 R N 3.796 124.350 120.500 0.091 0.000 2.340 4 R HA 0.188 4.528 4.340 -0.000 0.000 0.300 4 R C -1.605 174.752 176.300 0.094 0.000 1.069 4 R CA -1.614 54.559 56.100 0.122 0.000 0.984 4 R CB 0.797 31.235 30.300 0.230 0.000 1.003 4 R HN 0.286 nan 8.270 nan 0.000 0.459 5 P HA -0.187 nan 4.420 nan 0.000 0.216 5 P C 0.616 177.885 177.300 -0.051 0.000 1.150 5 P CA 1.409 64.512 63.100 0.005 0.000 0.843 5 P CB 0.218 31.919 31.700 0.001 0.000 0.787 6 L N -4.193 116.973 121.223 -0.095 0.000 2.592 6 L HA 0.139 4.479 4.340 -0.000 0.000 0.227 6 L C 1.195 177.600 176.870 -0.774 0.000 1.127 6 L CA 0.310 54.921 54.840 -0.381 0.000 0.884 6 L CB -0.179 41.623 42.059 -0.428 0.000 1.065 6 L HN -0.029 nan 8.230 nan 0.000 0.457 7 F N -0.807 119.143 119.950 -0.000 0.000 1.996 7 F HA 0.124 4.651 4.527 -0.000 0.000 0.222 7 F C 2.086 177.886 175.800 -0.000 0.000 1.203 7 F CA -0.323 57.677 58.000 -0.000 0.000 1.296 7 F CB -0.094 38.906 39.000 -0.000 0.000 1.782 7 F HN -0.299 nan 8.300 nan 0.000 0.334 8 E N 1.013 121.332 120.200 0.198 0.000 2.085 8 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 8 E C 0.574 177.206 176.600 0.055 0.000 0.994 8 E CA 1.286 57.748 56.400 0.103 0.000 0.801 8 E CB -0.402 29.346 29.700 0.080 0.000 0.743 8 E HN 0.320 nan 8.360 nan 0.000 0.453 9 K N 0.738 121.162 120.400 0.040 0.000 2.758 9 K HA 0.310 4.630 4.320 -0.000 0.000 0.250 9 K C -0.151 176.440 176.600 -0.016 0.000 1.268 9 K CA 0.103 56.397 56.287 0.011 0.000 1.228 9 K CB 0.334 32.840 32.500 0.009 0.000 1.715 9 K HN -0.099 nan 8.250 nan 0.000 0.334 10 K N -0.150 120.239 120.400 -0.018 0.000 2.564 10 K HA 0.030 4.349 4.320 -0.000 0.000 0.177 10 K C -0.422 176.170 176.600 -0.014 0.000 1.518 10 K CA -0.106 56.161 56.287 -0.033 0.000 1.076 10 K CB 0.819 33.271 32.500 -0.080 0.000 1.335 10 K HN 0.198 nan 8.250 nan 0.000 0.571 11 S N 1.318 117.025 115.700 0.013 0.000 3.614 11 S HA -0.165 4.305 4.470 -0.000 0.000 0.360 11 S C -0.205 174.418 174.600 0.038 0.000 1.023 11 S CA 0.449 58.666 58.200 0.029 0.000 1.114 11 S CB -1.095 62.115 63.200 0.018 0.000 0.907 11 S HN 0.289 nan 8.310 nan 0.000 0.470 12 L N 1.299 122.555 121.223 0.054 0.000 2.317 12 L HA 0.579 4.919 4.340 -0.000 0.000 0.281 12 L C 0.801 177.829 176.870 0.263 0.000 1.024 12 L CA -0.744 54.154 54.840 0.097 0.000 0.810 12 L CB 1.421 43.469 42.059 -0.019 0.000 1.240 12 L HN 0.347 nan 8.230 nan 0.000 0.427 13 E N 1.055 121.389 120.200 0.224 0.000 2.700 13 E HA 0.275 4.625 4.350 -0.000 0.000 0.253 13 E C -1.021 175.705 176.600 0.210 0.000 1.175 13 E CA -0.836 55.676 56.400 0.187 0.000 1.010 13 E CB 1.046 30.793 29.700 0.080 0.000 1.284 13 E HN 0.522 nan 8.360 nan 0.000 0.557 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