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 1lcj_1_B DATA FIRST_RESID 201 DATA SEQUENCE EPQXEEIPIY L 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 201 E HA 0.000 nan 4.350 nan 0.000 0.291 201 E C 0.000 176.601 176.600 0.001 0.000 1.382 201 E CA 0.000 56.401 56.400 0.001 0.000 0.976 201 E CB 0.000 29.700 29.700 0.001 0.000 0.812 202 P HA 0.150 nan 4.420 nan 0.000 0.276 202 P C -0.399 176.902 177.300 0.002 0.000 1.230 202 P CA -0.023 63.078 63.100 0.001 0.000 0.776 202 P CB 1.510 33.211 31.700 0.001 0.000 0.888 206 E N 0.944 121.148 120.200 0.007 0.000 2.299 206 E HA 0.585 4.935 4.350 0.000 0.000 0.265 206 E C -0.102 176.505 176.600 0.011 0.000 0.911 206 E CA -0.971 55.434 56.400 0.009 0.000 0.789 206 E CB 2.126 31.831 29.700 0.008 0.000 1.246 206 E HN 0.296 nan 8.360 nan 0.000 0.427 207 I N 3.665 124.242 120.570 0.013 0.000 2.396 207 I HA 0.143 4.313 4.170 0.000 0.000 0.289 207 I C -1.612 174.519 176.117 0.022 0.000 1.056 207 I CA -1.636 59.674 61.300 0.017 0.000 1.365 207 I CB 0.103 38.113 38.000 0.015 0.000 1.407 207 I HN 0.271 nan 8.210 nan 0.000 0.509 208 P HA 0.279 nan 4.420 nan 0.000 0.273 208 P C -0.618 176.710 177.300 0.047 0.000 1.250 208 P CA -0.263 62.858 63.100 0.035 0.000 0.793 208 P CB 0.757 32.482 31.700 0.042 0.000 1.011 209 I N -1.950 118.647 120.570 0.044 0.000 2.566 209 I HA 0.372 4.542 4.170 0.000 0.000 0.303 209 I C -0.054 176.123 176.117 0.099 0.000 0.983 209 I CA -1.329 60.008 61.300 0.062 0.000 1.235 209 I CB 0.564 38.583 38.000 0.032 0.000 1.386 209 I HN 0.176 nan 8.210 nan 0.000 0.494 210 Y N 4.835 125.135 120.300 -0.000 0.000 2.365 210 Y HA 0.595 5.145 4.550 -0.000 0.000 0.340 210 Y C -0.708 175.192 175.900 -0.000 0.000 1.016 210 Y CA -0.113 57.987 58.100 -0.000 0.000 1.196 210 Y CB 0.662 39.122 38.460 -0.000 0.000 1.167 210 Y HN 0.520 nan 8.280 nan 0.000 0.509 211 L N 0.000 120.874 121.223 -0.582 0.000 0.000 211 L HA 0.000 4.340 4.340 0.000 0.000 0.000 211 L CA 0.000 54.598 54.840 -0.403 0.000 0.000 211 L CB 0.000 41.926 42.059 -0.221 0.000 0.000 211 L HN 0.000 nan 8.230 nan 0.000 0.000