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 2zfp_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.218 176.300 -0.137 0.000 2.045 55 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 55 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 56 F N 2.326 122.276 119.950 -0.000 0.000 2.404 56 F HA 0.392 4.919 4.527 -0.000 0.000 0.339 56 F C 0.913 176.713 175.800 -0.000 0.000 1.105 56 F CA -0.719 57.281 58.000 -0.000 0.000 1.087 56 F CB 1.393 40.393 39.000 -0.000 0.000 1.143 56 F HN -0.180 nan 8.300 nan 0.000 0.491 57 E N 2.502 122.793 120.200 0.151 0.000 2.392 57 E HA 0.032 4.386 4.350 0.007 0.000 0.264 57 E C -0.542 176.124 176.600 0.110 0.000 1.024 57 E CA -0.611 55.846 56.400 0.095 0.000 0.903 57 E CB 0.547 30.283 29.700 0.059 0.000 0.963 57 E HN 0.643 nan 8.360 nan 0.000 0.432 58 E N 4.159 124.401 120.200 0.070 0.000 2.351 58 E HA 0.114 4.468 4.350 0.007 0.000 0.266 58 E C 0.034 176.659 176.600 0.042 0.000 1.031 58 E CA -0.256 56.175 56.400 0.053 0.000 0.911 58 E CB 0.123 29.844 29.700 0.035 0.000 0.986 58 E HN 0.461 nan 8.360 nan 0.000 0.446 59 I N 0.318 120.907 120.570 0.033 0.000 2.823 59 I HA 0.390 4.564 4.170 0.007 0.000 0.290 59 I C -2.112 174.013 176.117 0.013 0.000 1.091 59 I CA -2.720 58.593 61.300 0.021 0.000 1.365 59 I CB 0.048 38.053 38.000 0.008 0.000 1.427 59 I HN 0.343 nan 8.210 nan 0.000 0.583 60 P HA 0.150 nan 4.420 nan 0.000 0.265 60 P C 0.685 177.987 177.300 0.003 0.000 1.193 60 P CA 0.414 63.519 63.100 0.007 0.000 0.765 60 P CB 0.628 32.332 31.700 0.006 0.000 0.823 61 E N 2.545 122.747 120.200 0.003 0.000 2.187 61 E HA -0.251 4.103 4.350 0.007 0.000 0.199 61 E C 0.729 177.328 176.600 -0.001 0.000 1.004 61 E CA 1.749 58.149 56.400 0.001 0.000 0.813 61 E CB -1.234 28.466 29.700 0.002 0.000 0.736 61 E HN 0.809 nan 8.360 nan 0.000 0.468 64 L N 0.000 121.217 121.223 -0.009 0.000 2.949 64 L HA 0.000 4.344 4.340 0.007 0.000 0.249 64 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 64 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502