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 2zpy_1_B DATA FIRST_RESID 299 DATA SEQUENCE QKKKLVING 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 299 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 299 Q C 0.000 176.000 176.000 -0.000 0.000 1.003 299 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 299 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 300 K N 2.386 122.786 120.400 -0.000 0.000 2.413 300 K HA 0.518 4.838 4.320 -0.000 0.000 0.257 300 K C -1.406 175.194 176.600 -0.000 0.000 0.946 300 K CA -0.327 55.959 56.287 -0.000 0.000 0.823 300 K CB 0.848 33.348 32.500 -0.000 0.000 1.109 300 K HN 0.429 8.679 8.250 -0.000 0.000 0.427 301 K N 3.436 123.836 120.400 -0.000 0.000 2.535 301 K HA 0.318 4.638 4.320 -0.000 0.000 0.251 301 K C -0.999 175.601 176.600 -0.000 0.000 0.942 301 K CA -0.682 55.605 56.287 -0.000 0.000 0.798 301 K CB 2.520 35.020 32.500 -0.000 0.000 1.267 301 K HN 0.642 8.892 8.250 -0.000 0.000 0.434 302 K N 2.110 122.510 120.400 -0.000 0.000 2.267 302 K HA 0.612 4.932 4.320 -0.000 0.000 0.246 302 K C -1.341 175.259 176.600 -0.000 0.000 0.954 302 K CA -0.900 55.387 56.287 -0.000 0.000 0.824 302 K CB 1.305 33.805 32.500 -0.000 0.000 1.167 302 K HN 0.401 8.651 8.250 -0.000 0.000 0.431 303 L N 3.767 124.990 121.223 -0.000 0.000 2.491 303 L HA 0.331 4.671 4.340 -0.000 0.000 0.267 303 L C -1.583 175.287 176.870 -0.000 0.000 0.971 303 L CA -0.565 54.275 54.840 -0.000 0.000 0.857 303 L CB 1.778 43.837 42.059 -0.000 0.000 1.226 303 L HN 0.375 8.605 8.230 -0.000 0.000 0.408 304 V N 6.282 126.196 119.914 -0.000 0.000 2.555 304 V HA 0.193 4.313 4.120 -0.000 0.000 0.286 304 V C 0.957 177.051 176.094 -0.000 0.000 1.044 304 V CA -0.126 62.174 62.300 -0.000 0.000 1.026 304 V CB 1.142 32.965 31.823 -0.000 0.000 0.981 304 V HN 0.704 8.894 8.190 -0.000 0.000 0.480 305 I N 2.382 122.952 120.570 -0.000 0.000 3.565 305 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 305 I C 0.828 176.945 176.117 -0.000 0.000 1.193 305 I CA 0.799 62.099 61.300 -0.000 0.000 1.402 305 I CB -0.186 37.814 38.000 -0.000 0.000 1.284 305 I HN 0.590 8.800 8.210 -0.000 0.000 0.454 306 N N -0.303 118.397 118.700 -0.000 0.000 3.387 306 N HA 0.605 5.345 4.740 -0.000 0.000 0.322 306 N C -0.126 175.384 175.510 -0.000 0.000 1.588 306 N CA 0.616 53.666 53.050 -0.000 0.000 0.778 306 N CB 1.963 40.450 38.487 -0.000 0.000 1.883 306 N HN 0.216 8.596 8.380 -0.000 0.000 0.628 307 G N 0.000 108.800 108.800 -0.000 0.000 5.446 307 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 307 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 307 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 307 G HN 0.000 8.290 8.290 -0.000 0.000 0.925