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 3l3j_1_C DATA FIRST_RESID 1 DATA SEQUENCE EEAGAAFSF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.607 176.600 0.012 0.000 1.382 1 E CA 0.000 56.406 56.400 0.009 0.000 0.976 1 E CB 0.000 29.706 29.700 0.009 0.000 0.812 2 E N 0.891 121.099 120.200 0.013 0.000 2.349 2 E HA 0.481 4.831 4.350 -0.000 0.000 0.262 2 E C -0.081 176.532 176.600 0.020 0.000 1.088 2 E CA -0.393 56.017 56.400 0.016 0.000 0.899 2 E CB 1.273 30.982 29.700 0.015 0.000 1.044 2 E HN 0.519 nan 8.360 nan 0.000 0.420 3 A N 1.624 124.460 122.820 0.027 0.000 2.429 3 A HA 0.351 4.670 4.320 -0.000 0.000 0.242 3 A C 0.759 178.364 177.584 0.035 0.000 1.088 3 A CA 0.381 52.439 52.037 0.035 0.000 0.784 3 A CB 0.020 19.048 19.000 0.047 0.000 1.038 3 A HN 0.655 nan 8.150 nan 0.000 0.501 4 G N -0.704 108.121 108.800 0.042 0.000 2.590 4 G HA2 0.507 4.467 3.960 -0.000 0.000 0.276 4 G HA3 0.507 4.467 3.960 -0.000 0.000 0.276 4 G C 0.641 175.561 174.900 0.032 0.000 1.337 4 G CA 0.059 45.180 45.100 0.035 0.000 1.030 4 G HN 1.779 nan 8.290 nan 0.000 0.534 5 A N -0.708 122.114 122.820 0.004 0.000 2.567 5 A HA 0.494 4.814 4.320 -0.000 0.000 0.240 5 A C 1.030 178.607 177.584 -0.012 0.000 1.053 5 A CA 0.551 52.569 52.037 -0.032 0.000 0.755 5 A CB -0.528 18.417 19.000 -0.092 0.000 0.978 5 A HN 1.801 nan 8.150 nan 0.000 0.507 6 A N 2.325 125.148 122.820 0.006 0.000 2.366 6 A HA 0.585 4.905 4.320 -0.000 0.000 0.249 6 A C -0.224 177.376 177.584 0.026 0.000 1.084 6 A CA -0.028 52.057 52.037 0.079 0.000 0.794 6 A CB 0.037 19.085 19.000 0.079 0.000 1.034 6 A HN 0.721 nan 8.150 nan 0.000 0.491 7 F N 0.384 120.371 119.950 0.062 0.000 2.425 7 F HA 0.366 4.893 4.527 -0.000 0.000 0.331 7 F C 1.006 176.876 175.800 0.117 0.000 1.085 7 F CA 0.138 58.181 58.000 0.071 0.000 1.028 7 F CB 1.769 40.807 39.000 0.063 0.000 1.177 7 F HN 0.552 nan 8.300 nan 0.000 0.487 8 S N 2.973 118.826 115.700 0.254 0.000 2.562 8 S HA 0.193 4.663 4.470 -0.000 0.000 0.281 8 S C -0.128 174.694 174.600 0.371 0.000 1.333 8 S CA -0.708 57.621 58.200 0.215 0.000 1.052 8 S CB 0.195 63.470 63.200 0.126 0.000 0.884 8 S HN 0.246 nan 8.310 nan 0.000 0.506 9 F N 0.000 119.991 119.950 0.068 0.000 2.286 9 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 9 F CA 0.000 58.032 58.000 0.053 0.000 1.383 9 F CB 0.000 39.020 39.000 0.034 0.000 1.145 9 F HN 0.000 nan 8.300 nan 0.000 0.574