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 3nk4_1_D DATA FIRST_RESID 368 DATA SEQUENCE VAADVVIGPV LLSA 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 368 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 368 V C 0.000 176.094 176.094 -0.000 0.000 1.182 368 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 368 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 369 A N 4.907 127.727 122.820 -0.000 0.000 2.557 369 A HA 1.051 5.371 4.320 -0.000 0.000 0.292 369 A C -2.257 175.327 177.584 -0.000 0.000 1.139 369 A CA -0.019 52.018 52.037 -0.000 0.000 0.665 369 A CB 2.050 21.050 19.000 -0.000 0.000 1.285 369 A HN 1.415 9.565 8.150 -0.000 0.000 0.433 370 A N -0.600 122.220 122.820 -0.000 0.000 2.605 370 A HA 0.153 4.473 4.320 -0.000 0.000 0.294 370 A C -2.325 175.259 177.584 -0.000 0.000 1.062 370 A CA -0.364 51.673 52.037 -0.000 0.000 0.682 370 A CB 1.247 20.247 19.000 -0.000 0.000 1.278 370 A HN 0.079 8.229 8.150 -0.000 0.000 0.410 371 D N 1.592 121.992 120.400 -0.000 0.000 2.198 371 D HA 0.301 4.941 4.640 -0.000 0.000 0.245 371 D C -1.044 175.256 176.300 -0.000 0.000 1.079 371 D CA 0.162 54.162 54.000 -0.000 0.000 0.854 371 D CB 1.209 42.009 40.800 -0.000 0.000 1.148 371 D HN -0.022 8.348 8.370 -0.000 0.000 0.456 372 V N 0.809 120.723 119.914 -0.000 0.000 2.588 372 V HA 0.234 4.354 4.120 -0.000 0.000 0.304 372 V C -0.718 175.376 176.094 -0.000 0.000 1.042 372 V CA -0.519 61.781 62.300 -0.000 0.000 0.877 372 V CB 1.626 33.449 31.823 -0.000 0.000 0.996 372 V HN 0.139 8.329 8.190 -0.000 0.000 0.425 373 V N 5.781 125.695 119.914 -0.000 0.000 2.472 373 V HA 0.250 4.370 4.120 -0.000 0.000 0.290 373 V C -0.921 175.173 176.094 -0.000 0.000 1.037 373 V CA -0.570 61.730 62.300 -0.000 0.000 0.908 373 V CB 0.845 32.668 31.823 -0.000 0.000 0.985 373 V HN 0.043 8.233 8.190 -0.000 0.000 0.454 374 I N 5.506 126.076 120.570 -0.000 0.000 2.465 374 I HA 0.213 4.383 4.170 -0.000 0.000 0.291 374 I C -0.579 175.538 176.117 -0.000 0.000 1.014 374 I CA -0.118 61.182 61.300 -0.000 0.000 1.093 374 I CB 0.966 38.966 38.000 -0.000 0.000 1.267 374 I HN 0.252 8.462 8.210 -0.000 0.000 0.431 375 G N 6.104 114.904 108.800 -0.000 0.000 2.362 375 G HA2 -0.029 3.977 3.960 -0.000 0.000 0.288 375 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.288 375 G C -2.563 172.337 174.900 -0.000 0.000 1.305 375 G CA -0.567 44.533 45.100 -0.000 0.000 0.910 375 G HN -0.064 8.226 8.290 -0.000 0.000 0.518 376 P HA 0.123 4.543 4.420 -0.000 0.000 0.281 376 P C -1.221 176.079 177.300 -0.000 0.000 1.252 376 P CA -0.234 62.866 63.100 -0.000 0.000 0.778 376 P CB 0.947 32.647 31.700 -0.000 0.000 0.895 377 V N 3.262 123.176 119.914 -0.000 0.000 2.408 377 V HA 0.018 4.138 4.120 -0.000 0.000 0.267 377 V C -0.341 175.753 176.094 -0.000 0.000 1.047 377 V CA -0.242 62.058 62.300 -0.000 0.000 0.937 377 V CB 0.438 32.261 31.823 -0.000 0.000 0.999 377 V HN 0.043 8.233 8.190 -0.000 0.000 0.472 378 L N 7.056 128.279 121.223 -0.000 0.000 2.282 378 L HA 0.249 4.589 4.340 -0.000 0.000 0.288 378 L C -0.299 176.571 176.870 -0.000 0.000 1.033 378 L CA -0.933 53.907 54.840 -0.000 0.000 0.807 378 L CB 0.568 42.627 42.059 -0.000 0.000 1.209 378 L HN 0.152 8.382 8.230 -0.000 0.000 0.423 379 L N 3.411 124.634 121.223 -0.000 0.000 2.312 379 L HA 0.225 4.565 4.340 -0.000 0.000 0.281 379 L C 0.169 177.039 176.870 -0.000 0.000 1.070 379 L CA 0.188 55.028 54.840 -0.000 0.000 0.805 379 L CB 0.585 42.644 42.059 -0.000 0.000 1.174 379 L HN 0.176 8.406 8.230 -0.000 0.000 0.434 380 S N 2.136 117.836 115.700 -0.000 0.000 2.621 380 S HA 0.386 4.856 4.470 -0.000 0.000 0.302 380 S C -1.212 173.388 174.600 -0.000 0.000 1.093 380 S CA -0.281 57.919 58.200 -0.000 0.000 1.017 380 S CB 0.740 63.940 63.200 -0.000 0.000 1.077 380 S HN 0.180 8.490 8.310 -0.000 0.000 0.517 381 A N 0.000 122.820 122.820 -0.000 0.000 2.254 381 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 381 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 381 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 381 A HN 0.000 8.150 8.150 -0.000 0.000 0.486