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 2jh0_1_H 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 0.000 176.212 176.300 -0.147 0.000 2.045 55 D CA 0.000 53.950 54.000 -0.083 0.000 0.868 55 D CB 0.000 40.765 40.800 -0.059 0.000 0.688 56 F N 2.691 122.641 119.950 -0.000 0.000 2.456 56 F HA 0.297 4.824 4.527 -0.000 0.000 0.358 56 F C 1.001 176.801 175.800 -0.000 0.000 1.095 56 F CA -0.066 57.934 58.000 -0.000 0.000 1.216 56 F CB 0.883 39.883 39.000 -0.000 0.000 1.125 56 F HN -0.067 nan 8.300 nan 0.000 0.549 57 E N 3.266 123.560 120.200 0.158 0.000 2.373 57 E HA 0.041 4.391 4.350 0.000 0.000 0.267 57 E C -0.501 176.168 176.600 0.114 0.000 1.032 57 E CA -0.522 55.937 56.400 0.099 0.000 0.889 57 E CB 0.553 30.289 29.700 0.060 0.000 0.984 57 E HN 0.576 nan 8.360 nan 0.000 0.425 58 E N 3.456 123.700 120.200 0.073 0.000 2.384 58 E HA 0.082 4.432 4.350 0.000 0.000 0.266 58 E C 0.173 176.798 176.600 0.043 0.000 1.012 58 E CA -0.031 56.401 56.400 0.053 0.000 0.901 58 E CB 0.541 30.262 29.700 0.035 0.000 0.967 58 E HN 0.419 nan 8.360 nan 0.000 0.435 59 I N -0.226 120.363 120.570 0.031 0.000 2.577 59 I HA 0.429 4.599 4.170 0.000 0.000 0.300 59 I C -2.153 173.972 176.117 0.013 0.000 0.990 59 I CA -2.673 58.641 61.300 0.022 0.000 1.283 59 I CB 0.400 38.408 38.000 0.013 0.000 1.411 59 I HN 0.209 nan 8.210 nan 0.000 0.515 60 P HA -0.020 nan 4.420 nan 0.000 0.262 60 P C 0.402 177.705 177.300 0.004 0.000 1.182 60 P CA 0.058 63.163 63.100 0.008 0.000 0.761 60 P CB 0.480 32.184 31.700 0.007 0.000 0.795 61 E N 3.030 123.232 120.200 0.003 0.000 2.219 61 E HA -0.232 4.118 4.350 0.000 0.000 0.198 61 E C 0.408 177.008 176.600 -0.001 0.000 0.998 61 E CA 0.707 57.108 56.400 0.001 0.000 0.818 61 E CB -0.273 29.428 29.700 0.001 0.000 0.741 61 E HN 0.691 nan 8.360 nan 0.000 0.477 64 L N 0.000 121.217 121.223 -0.010 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 64 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502