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 1n7t_2_B DATA FIRST_RESID 301 DATA SEQUENCE TGWETWV 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 301 T HA 0.000 4.356 4.350 0.009 0.000 0.228 301 T C 0.000 174.711 174.700 0.018 0.000 1.109 301 T CA 0.000 62.112 62.100 0.021 0.000 1.349 301 T CB 0.000 68.887 68.868 0.032 0.000 0.612 302 G N 2.027 110.808 108.800 -0.032 0.000 2.420 302 G HA2 0.213 4.092 3.960 -0.135 0.000 0.284 302 G HA3 0.213 4.043 3.960 -0.217 0.000 0.284 302 G C 0.198 175.041 174.900 -0.096 0.000 1.177 302 G CA -0.627 44.390 45.100 -0.138 0.000 0.841 302 G HN 0.164 8.437 8.290 -0.029 0.000 0.527 303 W N 1.234 122.538 121.300 0.006 0.000 2.436 303 W HA -0.076 4.579 4.660 -0.008 0.000 0.284 303 W C -0.167 176.332 176.519 -0.033 0.000 1.225 303 W CA -0.393 56.945 57.345 -0.012 0.000 1.271 303 W CB -0.063 29.388 29.460 -0.015 0.000 1.114 303 W HN 0.230 8.091 8.180 -0.532 0.000 0.559 304 E N 0.756 120.701 120.200 -0.424 0.000 2.345 304 E HA 0.094 4.413 4.350 -0.051 0.000 0.259 304 E C -0.806 175.640 176.600 -0.257 0.000 1.117 304 E CA -0.366 55.813 56.400 -0.368 0.000 0.913 304 E CB 0.368 29.577 29.700 -0.819 0.000 1.057 304 E HN -0.468 7.215 8.360 -1.096 0.020 0.432 305 T N 1.780 116.183 114.554 -0.252 0.000 3.050 305 T HA 0.217 4.528 4.350 -0.064 0.000 0.310 305 T C -1.046 173.548 174.700 -0.176 0.000 0.978 305 T CA -0.304 61.715 62.100 -0.135 0.000 1.013 305 T CB 0.883 69.720 68.868 -0.051 0.000 1.000 305 T HN 0.178 8.241 8.240 -0.295 0.000 0.447 306 W N 7.282 128.546 121.300 -0.060 0.000 2.481 306 W HA 0.005 4.641 4.660 -0.040 0.000 0.320 306 W C 0.159 176.661 176.519 -0.028 0.000 1.209 306 W CA -0.287 57.031 57.345 -0.045 0.000 1.400 306 W CB -0.029 29.399 29.460 -0.054 0.000 1.361 306 W HN 0.201 8.512 8.180 0.218 0.000 0.456 307 V N 0.000 120.002 119.914 0.147 0.000 2.409 307 V HA 0.000 4.171 4.120 0.086 0.000 0.244 307 V CA 0.000 62.359 62.300 0.098 0.000 1.235 307 V CB 0.000 31.849 31.823 0.044 0.000 1.184 307 V HN 0.000 8.235 8.190 0.075 0.000 0.556