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 1czz_1_E DATA FIRST_RESID 250 DATA SEQUENCE PVQETLHGC 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 250 P HA 0.000 nan 4.420 nan 0.000 0.216 250 P C 0.000 177.299 177.300 -0.002 0.000 1.155 250 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 250 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 251 V N 1.824 121.737 119.914 -0.002 0.000 2.417 251 V HA 0.277 4.397 4.120 0.000 0.000 0.291 251 V C 0.664 176.755 176.094 -0.004 0.000 1.024 251 V CA -0.533 61.765 62.300 -0.003 0.000 0.861 251 V CB 1.627 33.449 31.823 -0.001 0.000 0.985 251 V HN 0.532 nan 8.190 nan 0.000 0.436 252 Q N 2.733 122.530 119.800 -0.006 0.000 2.421 252 Q HA 0.178 4.518 4.340 0.000 0.000 0.255 252 Q C 0.409 176.404 176.000 -0.009 0.000 1.013 252 Q CA -0.062 55.736 55.803 -0.009 0.000 0.895 252 Q CB 0.934 29.665 28.738 -0.012 0.000 1.271 252 Q HN 0.883 nan 8.270 nan 0.000 0.460 253 E N 0.520 120.713 120.200 -0.011 0.000 2.392 253 E HA 0.154 4.504 4.350 0.000 0.000 0.256 253 E C -0.745 175.844 176.600 -0.018 0.000 1.145 253 E CA -0.474 55.920 56.400 -0.010 0.000 0.929 253 E CB 0.532 30.227 29.700 -0.010 0.000 0.998 253 E HN 0.263 nan 8.360 nan 0.000 0.442 254 T N 2.172 116.719 114.554 -0.013 0.000 2.884 254 T HA 0.017 4.367 4.350 0.000 0.000 0.298 254 T C 0.937 175.603 174.700 -0.056 0.000 0.998 254 T CA -0.552 61.534 62.100 -0.022 0.000 1.124 254 T CB 0.856 69.731 68.868 0.012 0.000 0.931 254 T HN 0.535 nan 8.240 nan 0.000 0.531 255 L N 3.432 124.575 121.223 -0.133 0.000 2.079 255 L HA -0.153 4.187 4.340 0.000 0.000 0.210 255 L C 2.069 178.784 176.870 -0.258 0.000 1.081 255 L CA 2.000 56.697 54.840 -0.239 0.000 0.752 255 L CB -0.457 41.364 42.059 -0.396 0.000 0.896 255 L HN 0.713 nan 8.230 nan 0.000 0.433 256 H N -1.182 117.888 119.070 -0.000 0.000 2.418 256 H HA 0.221 4.777 4.556 -0.000 0.000 0.300 256 H C 2.095 177.423 175.328 -0.000 0.000 1.041 256 H CA 0.707 56.755 56.048 -0.000 0.000 1.364 256 H CB -0.774 28.988 29.762 -0.000 0.000 1.439 256 H HN 0.413 nan 8.280 nan 0.000 0.540 257 G N 1.980 110.848 108.800 0.113 0.000 2.873 257 G HA2 -0.388 3.572 3.960 0.000 0.000 0.233 257 G HA3 -0.388 3.572 3.960 0.000 0.000 0.233 257 G C 1.318 176.246 174.900 0.046 0.000 1.124 257 G CA 1.744 46.882 45.100 0.063 0.000 0.747 257 G HN 0.588 nan 8.290 nan 0.000 0.644 258 C N 0.000 119.322 119.300 0.037 0.000 2.653 258 C HA 0.000 4.460 4.460 0.000 0.000 0.325 258 C CA 0.000 59.034 59.018 0.026 0.000 1.963 258 C CB 0.000 27.749 27.740 0.015 0.000 2.134 258 C HN 0.000 nan 8.230 nan 0.000 0.568