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 2xaw_1_E DATA FIRST_RESID 365 DATA SEQUENCE VDTDDLSNFQ L 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 365 V HA 0.000 nan 4.120 nan 0.000 0.244 365 V C 0.000 176.091 176.094 -0.004 0.000 1.182 365 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 365 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 366 D N 2.997 123.396 120.400 -0.002 0.000 2.359 366 D HA 0.488 5.128 4.640 0.000 0.000 0.230 366 D C 1.290 177.592 176.300 0.003 0.000 1.118 366 D CA 0.320 54.321 54.000 0.002 0.000 0.844 366 D CB 2.048 42.850 40.800 0.005 0.000 1.059 366 D HN 0.587 nan 8.370 nan 0.000 0.493 367 T N 1.496 116.052 114.554 0.003 0.000 2.904 367 T HA -0.105 4.245 4.350 0.000 0.000 0.267 367 T C 0.959 175.665 174.700 0.011 0.000 1.059 367 T CA 0.676 62.779 62.100 0.004 0.000 1.137 367 T CB 0.074 68.944 68.868 0.003 0.000 0.879 367 T HN 0.410 nan 8.240 nan 0.000 0.467 368 D N 1.084 121.491 120.400 0.012 0.000 2.317 368 D HA -0.009 4.631 4.640 0.000 0.000 0.211 368 D C 1.664 177.978 176.300 0.024 0.000 0.966 368 D CA 0.607 54.618 54.000 0.017 0.000 0.876 368 D CB -0.183 40.625 40.800 0.013 0.000 0.927 368 D HN 0.302 nan 8.370 nan 0.000 0.519 369 D N 0.584 120.997 120.400 0.023 0.000 2.085 369 D HA -0.038 4.602 4.640 0.000 0.000 0.199 369 D C 2.332 178.660 176.300 0.047 0.000 0.981 369 D CA 0.517 54.536 54.000 0.031 0.000 0.834 369 D CB -0.020 40.794 40.800 0.024 0.000 0.992 369 D HN 0.041 nan 8.370 nan 0.000 0.457 370 L N 0.146 121.388 121.223 0.033 0.000 1.997 370 L HA -0.263 4.077 4.340 0.000 0.000 0.216 370 L C 2.497 179.410 176.870 0.072 0.000 1.074 370 L CA 1.271 56.131 54.840 0.034 0.000 0.763 370 L CB -0.858 41.201 42.059 -0.001 0.000 0.890 370 L HN 0.016 nan 8.230 nan 0.000 0.434 371 S N 0.226 115.957 115.700 0.052 0.000 2.472 371 S HA -0.351 4.119 4.470 0.000 0.000 0.292 371 S C 1.628 176.276 174.600 0.080 0.000 1.175 371 S CA 2.335 60.567 58.200 0.054 0.000 1.249 371 S CB -0.872 62.351 63.200 0.038 0.000 1.208 371 S HN 0.550 nan 8.310 nan 0.000 0.442 372 N N 0.135 118.885 118.700 0.083 0.000 2.104 372 N HA -0.117 4.623 4.740 0.000 0.000 0.190 372 N C 0.729 176.299 175.510 0.100 0.000 1.024 372 N CA 0.506 53.599 53.050 0.072 0.000 0.853 372 N CB -0.437 38.080 38.487 0.051 0.000 1.008 372 N HN 0.407 nan 8.380 nan 0.000 0.424 373 F N 3.339 123.289 119.950 -0.000 0.000 2.473 373 F HA -0.131 4.396 4.527 -0.000 0.000 0.405 373 F C 0.583 176.383 175.800 -0.000 0.000 0.988 373 F CA 0.241 58.241 58.000 -0.000 0.000 1.096 373 F CB 0.137 39.137 39.000 -0.000 0.000 0.944 373 F HN 0.031 nan 8.300 nan 0.000 0.530 374 Q N 6.290 126.008 119.800 -0.137 0.000 2.304 374 Q HA 0.288 4.628 4.340 0.000 0.000 0.260 374 Q C -0.083 175.953 176.000 0.059 0.000 0.965 374 Q CA -0.497 55.284 55.803 -0.036 0.000 0.898 374 Q CB 1.295 29.972 28.738 -0.101 0.000 1.196 374 Q HN 0.646 nan 8.270 nan 0.000 0.402 375 L N 0.000 121.325 121.223 0.170 0.000 0.000 375 L HA 0.000 4.340 4.340 0.000 0.000 0.000 375 L CA 0.000 54.970 54.840 0.216 0.000 0.000 375 L CB 0.000 42.150 42.059 0.151 0.000 0.000 375 L HN 0.000 nan 8.230 nan 0.000 0.000