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 1lhc_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIP 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 54 G C 0.000 175.059 174.900 0.265 0.000 0.946 54 G CA 0.000 45.288 45.100 0.314 0.000 0.502 55 D N 0.223 120.754 120.400 0.219 0.000 2.351 55 D HA 0.087 4.727 4.640 -0.000 0.000 0.216 55 D C 0.382 176.552 176.300 -0.217 0.000 0.968 55 D CA 0.031 53.968 54.000 -0.104 0.000 0.899 55 D CB -0.244 40.396 40.800 -0.266 0.000 0.907 55 D HN 0.068 nan 8.370 nan 0.000 0.514 56 F N 1.489 121.439 119.950 -0.000 0.000 2.538 56 F HA 0.120 4.647 4.527 -0.000 0.000 0.371 56 F C 1.178 176.978 175.800 -0.000 0.000 1.087 56 F CA -0.335 57.665 58.000 -0.000 0.000 1.250 56 F CB 0.189 39.189 39.000 -0.000 0.000 1.110 56 F HN -0.154 nan 8.300 nan 0.000 0.570 57 E N 3.382 123.656 120.200 0.123 0.000 2.316 57 E HA 0.022 4.372 4.350 -0.000 0.000 0.275 57 E C -0.144 176.518 176.600 0.104 0.000 1.029 57 E CA -0.834 55.614 56.400 0.079 0.000 0.871 57 E CB 0.588 30.311 29.700 0.039 0.000 1.022 57 E HN 0.418 nan 8.360 nan 0.000 0.418 58 E N 3.035 123.278 120.200 0.073 0.000 2.467 58 E HA -0.028 4.322 4.350 -0.000 0.000 0.264 58 E C 0.172 176.802 176.600 0.050 0.000 1.020 58 E CA 0.342 56.776 56.400 0.058 0.000 0.945 58 E CB 0.352 30.074 29.700 0.037 0.000 0.942 58 E HN 0.476 nan 8.360 nan 0.000 0.449 59 I N 0.245 120.839 120.570 0.040 0.000 2.392 59 I HA 0.417 4.587 4.170 -0.000 0.000 0.295 59 I C -1.679 174.449 176.117 0.019 0.000 0.985 59 I CA -1.989 59.329 61.300 0.030 0.000 1.221 59 I CB 0.565 38.579 38.000 0.024 0.000 1.366 59 I HN 0.212 nan 8.210 nan 0.000 0.467 60 P HA 0.000 nan 4.420 nan 0.000 0.216 60 P CA 0.000 63.107 63.100 0.012 0.000 0.800 60 P CB 0.000 31.706 31.700 0.011 0.000 0.726