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 2pux_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLKG 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 0.011 0.000 1.963 1 C CB 0.000 27.745 27.740 0.008 0.000 2.134 2 G N 1.002 109.811 108.800 0.014 0.000 2.189 2 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.267 2 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.267 2 G C -0.289 174.625 174.900 0.023 0.000 0.975 2 G CA 0.734 45.843 45.100 0.015 0.000 0.644 2 G HN 1.399 nan 8.290 nan 0.000 0.537 3 L N 1.064 122.305 121.223 0.029 0.000 2.276 3 L HA 0.492 4.832 4.340 -0.000 0.000 0.286 3 L C 0.793 177.696 176.870 0.056 0.000 1.024 3 L CA -0.898 53.966 54.840 0.041 0.000 0.826 3 L CB 1.235 43.313 42.059 0.031 0.000 1.211 3 L HN 0.072 nan 8.230 nan 0.000 0.422 4 R N 3.865 124.419 120.500 0.089 0.000 2.347 4 R HA 0.158 4.498 4.340 -0.000 0.000 0.304 4 R C -1.623 174.743 176.300 0.110 0.000 1.072 4 R CA -1.583 54.596 56.100 0.130 0.000 0.980 4 R CB 0.701 31.142 30.300 0.235 0.000 0.986 4 R HN 0.306 nan 8.270 nan 0.000 0.448 5 P HA -0.181 nan 4.420 nan 0.000 0.216 5 P C 0.579 177.855 177.300 -0.041 0.000 1.153 5 P CA 1.395 64.503 63.100 0.014 0.000 0.858 5 P CB 0.227 31.932 31.700 0.009 0.000 0.789 6 L N -4.166 117.012 121.223 -0.076 0.000 2.592 6 L HA 0.147 4.486 4.340 -0.000 0.000 0.227 6 L C 1.069 177.485 176.870 -0.756 0.000 1.127 6 L CA 0.279 54.899 54.840 -0.367 0.000 0.884 6 L CB -0.201 41.597 42.059 -0.434 0.000 1.065 6 L HN -0.032 nan 8.230 nan 0.000 0.457 7 F N -0.794 119.156 119.950 -0.000 0.000 1.948 7 F HA 0.137 4.664 4.527 -0.000 0.000 0.221 7 F C 2.088 177.888 175.800 -0.000 0.000 1.234 7 F CA -0.298 57.702 58.000 -0.000 0.000 1.301 7 F CB -0.238 38.762 39.000 -0.000 0.000 1.848 7 F HN -0.298 nan 8.300 nan 0.000 0.260 8 E N 1.198 121.529 120.200 0.217 0.000 2.114 8 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 8 E C 1.754 178.390 176.600 0.060 0.000 1.008 8 E CA 1.561 58.027 56.400 0.110 0.000 0.810 8 E CB -0.242 29.509 29.700 0.085 0.000 0.739 8 E HN 0.180 nan 8.360 nan 0.000 0.456 9 K N 0.321 120.748 120.400 0.045 0.000 2.283 9 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 9 K C 1.285 177.882 176.600 -0.004 0.000 1.048 9 K CA 0.855 57.151 56.287 0.015 0.000 0.948 9 K CB 0.054 32.558 32.500 0.007 0.000 0.742 9 K HN 0.117 nan 8.250 nan 0.000 0.458 10 K N 0.217 120.607 120.400 -0.017 0.000 2.373 10 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 10 K C -0.135 176.457 176.600 -0.014 0.000 1.025 10 K CA -0.010 56.255 56.287 -0.037 0.000 1.115 10 K CB 0.627 33.072 32.500 -0.091 0.000 0.858 10 K HN -0.111 nan 8.250 nan 0.000 0.525 11 S N 0.919 116.627 115.700 0.014 0.000 3.698 11 S HA -0.137 4.333 4.470 -0.000 0.000 0.338 11 S C -0.480 174.143 174.600 0.039 0.000 1.089 11 S CA 0.430 58.647 58.200 0.027 0.000 0.991 11 S CB -0.930 62.278 63.200 0.014 0.000 0.909 11 S HN 0.146 nan 8.310 nan 0.000 0.485 12 L N 0.759 122.019 121.223 0.063 0.000 2.342 12 L HA 0.646 4.986 4.340 -0.000 0.000 0.271 12 L C 0.610 177.630 176.870 0.250 0.000 1.008 12 L CA -0.041 54.860 54.840 0.102 0.000 0.818 12 L CB 1.342 43.404 42.059 0.005 0.000 1.296 12 L HN 0.070 nan 8.230 nan 0.000 0.427 13 K N 0.484 121.019 120.400 0.226 0.000 2.247 13 K HA 0.887 5.207 4.320 -0.000 0.000 0.264 13 K C -0.231 176.497 176.600 0.213 0.000 1.034 13 K CA -0.535 55.866 56.287 0.190 0.000 1.129 13 K CB 0.779 33.326 32.500 0.079 0.000 1.646 13 K HN 0.737 nan 8.250 nan 0.000 0.738 14 G N 0.000 108.799 108.800 -0.002 0.000 5.446 14 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 14 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 14 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 14 G HN 0.000 nan 8.290 nan 0.000 0.925