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 2pem_1_R DATA FIRST_RESID 459 DATA SEQUENCE EIKFEFD 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 459 E HA 0.000 nan 4.350 nan 0.000 0.291 459 E C 0.000 176.609 176.600 0.014 0.000 1.382 459 E CA 0.000 56.407 56.400 0.011 0.000 0.976 459 E CB 0.000 29.706 29.700 0.009 0.000 0.812 460 I N 1.570 122.154 120.570 0.023 0.000 2.342 460 I HA 0.657 4.827 4.170 -0.000 0.000 0.291 460 I C 0.863 177.008 176.117 0.047 0.000 1.010 460 I CA -0.507 60.811 61.300 0.031 0.000 1.308 460 I CB 1.392 39.416 38.000 0.040 0.000 1.400 460 I HN 0.760 nan 8.210 nan 0.000 0.488 461 K N 5.680 126.102 120.400 0.037 0.000 2.143 461 K HA 0.596 4.916 4.320 -0.000 0.000 0.272 461 K C -1.069 175.583 176.600 0.086 0.000 1.001 461 K CA -0.451 55.863 56.287 0.045 0.000 0.915 461 K CB 0.875 33.374 32.500 -0.002 0.000 1.047 461 K HN 0.513 nan 8.250 nan 0.000 0.458 462 F N 1.221 121.151 119.950 -0.034 0.000 2.443 462 F HA 0.566 5.092 4.527 -0.000 0.000 0.335 462 F C -0.029 175.713 175.800 -0.097 0.000 1.104 462 F CA -0.485 57.496 58.000 -0.030 0.000 1.013 462 F CB 1.892 40.897 39.000 0.008 0.000 1.136 462 F HN 0.708 nan 8.300 nan 0.000 0.470 463 E N 4.272 124.128 120.200 -0.574 0.000 2.314 463 E HA 0.348 4.698 4.350 -0.000 0.000 0.272 463 E C -1.532 174.750 176.600 -0.531 0.000 0.884 463 E CA -0.706 55.395 56.400 -0.498 0.000 0.753 463 E CB 1.558 31.057 29.700 -0.336 0.000 1.213 463 E HN 0.418 nan 8.360 nan 0.000 0.432 464 F N 0.403 120.272 119.950 -0.135 0.000 2.390 464 F HA 0.494 5.021 4.527 0.000 0.000 0.361 464 F C 0.857 176.612 175.800 -0.075 0.000 1.124 464 F CA -0.928 57.018 58.000 -0.090 0.000 1.149 464 F CB -0.431 38.593 39.000 0.040 0.000 1.160 464 F HN 0.406 nan 8.300 nan 0.000 0.501 465 D N 0.000 120.429 120.400 0.048 0.000 6.856 465 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 465 D CA 0.000 54.014 54.000 0.024 0.000 0.868 465 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 465 D HN 0.000 nan 8.370 nan 0.000 0.683