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 1ta6_1_B DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEAXL A 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.237 176.300 -0.104 0.000 2.045 355 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 355 D CB 0.000 40.742 40.800 -0.097 0.000 0.688 356 F N 2.082 122.032 119.950 -0.000 0.000 2.412 356 F HA 0.312 4.839 4.527 -0.000 0.000 0.348 356 F C 1.357 177.158 175.800 -0.000 0.000 1.102 356 F CA -0.418 57.581 58.000 -0.000 0.000 1.196 356 F CB 1.132 40.132 39.000 -0.000 0.000 1.144 356 F HN -0.171 nan 8.300 nan 0.000 0.541 357 E N 2.041 122.306 120.200 0.109 0.000 2.373 357 E HA 0.052 4.399 4.350 -0.005 0.000 0.267 357 E C -0.693 175.960 176.600 0.089 0.000 1.032 357 E CA -0.795 55.646 56.400 0.069 0.000 0.889 357 E CB 0.615 30.332 29.700 0.029 0.000 0.984 357 E HN 0.465 nan 8.360 nan 0.000 0.425 358 E N 3.361 123.596 120.200 0.058 0.000 2.498 358 E HA 0.040 4.388 4.350 -0.005 0.000 0.252 358 E C -0.029 176.596 176.600 0.042 0.000 1.025 358 E CA 0.336 56.764 56.400 0.047 0.000 0.938 358 E CB -0.178 29.540 29.700 0.031 0.000 0.947 358 E HN 0.372 nan 8.360 nan 0.000 0.478 359 I N -0.220 120.375 120.570 0.042 0.000 2.797 359 I HA 0.542 4.710 4.170 -0.005 0.000 0.310 359 I C -1.948 174.182 176.117 0.022 0.000 0.990 359 I CA -2.806 58.515 61.300 0.034 0.000 1.228 359 I CB 0.720 38.741 38.000 0.035 0.000 1.406 359 I HN 0.181 nan 8.210 nan 0.000 0.534 360 P HA 0.059 nan 4.420 nan 0.000 0.263 360 P C 0.059 177.365 177.300 0.009 0.000 1.195 360 P CA 0.140 63.247 63.100 0.012 0.000 0.762 360 P CB 0.666 32.373 31.700 0.011 0.000 0.799 361 E N 3.309 123.514 120.200 0.008 0.000 2.265 361 E HA -0.096 4.251 4.350 -0.005 0.000 0.196 361 E C 0.810 177.412 176.600 0.003 0.000 0.996 361 E CA 0.669 57.072 56.400 0.005 0.000 0.832 361 E CB -0.316 29.387 29.700 0.005 0.000 0.756 361 E HN 0.593 nan 8.360 nan 0.000 0.491 365 A N 0.000 122.818 122.820 -0.003 0.000 0.000 365 A HA 0.000 4.317 4.320 -0.005 0.000 0.000 365 A CA 0.000 52.035 52.037 -0.003 0.000 0.000 365 A CB 0.000 18.999 19.000 -0.001 0.000 0.000 365 A HN 0.000 nan 8.150 nan 0.000 0.000