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 1jpl_1_F DATA FIRST_RESID 305 DATA SEQUENCE SDEDLLHI 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.598 174.600 -0.003 0.000 1.055 305 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 305 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 306 D N 1.553 121.951 120.400 -0.004 0.000 2.712 306 D HA 0.127 4.767 4.640 0.000 0.000 0.231 306 D C -0.588 175.709 176.300 -0.007 0.000 1.105 306 D CA -0.183 53.813 54.000 -0.006 0.000 0.762 306 D CB 0.829 41.625 40.800 -0.007 0.000 2.410 306 D HN 0.432 nan 8.370 nan 0.000 0.467 307 E N 1.769 121.964 120.200 -0.009 0.000 2.392 307 E HA 0.376 4.726 4.350 0.000 0.000 0.256 307 E C -0.512 176.079 176.600 -0.014 0.000 1.145 307 E CA -0.612 55.783 56.400 -0.010 0.000 0.929 307 E CB 0.766 30.459 29.700 -0.011 0.000 0.998 307 E HN 0.238 nan 8.360 nan 0.000 0.442 308 D N 0.713 121.106 120.400 -0.011 0.000 2.362 308 D HA 0.086 4.726 4.640 0.000 0.000 0.242 308 D C -0.065 176.205 176.300 -0.050 0.000 1.132 308 D CA -0.454 53.536 54.000 -0.015 0.000 0.907 308 D CB 0.618 41.424 40.800 0.009 0.000 1.195 308 D HN 0.295 nan 8.370 nan 0.000 0.429 309 L N 1.931 123.101 121.223 -0.088 0.000 2.540 309 L HA 0.025 4.366 4.340 0.000 0.000 0.276 309 L C -0.538 176.165 176.870 -0.278 0.000 1.212 309 L CA -0.083 54.646 54.840 -0.184 0.000 0.893 309 L CB 0.098 42.010 42.059 -0.245 0.000 1.138 309 L HN 0.288 nan 8.230 nan 0.000 0.491 310 L N 6.014 127.106 121.223 -0.218 0.000 2.367 310 L HA 0.281 4.621 4.340 0.000 0.000 0.275 310 L C -0.433 176.277 176.870 -0.267 0.000 1.129 310 L CA 0.420 55.161 54.840 -0.165 0.000 0.839 310 L CB 0.133 42.144 42.059 -0.080 0.000 1.133 310 L HN 0.543 nan 8.230 nan 0.000 0.453 311 H N 6.397 125.467 119.070 -0.000 0.000 2.504 311 H HA 0.386 4.942 4.556 -0.000 0.000 0.322 311 H C 0.013 175.341 175.328 -0.000 0.000 1.055 311 H CA -0.358 55.690 56.048 -0.000 0.000 1.231 311 H CB 1.148 30.910 29.762 -0.000 0.000 1.417 311 H HN 0.684 nan 8.280 nan 0.000 0.472 312 I N 0.000 120.631 120.570 0.101 0.000 2.984 312 I HA 0.000 4.170 4.170 0.000 0.000 0.288 312 I CA 0.000 61.335 61.300 0.059 0.000 1.566 312 I CB 0.000 38.018 38.000 0.030 0.000 1.214 312 I HN 0.000 nan 8.210 nan 0.000 0.494