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 3nk3_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 5.304 128.124 122.820 -0.000 0.000 2.443 369 A HA 1.097 5.417 4.320 -0.000 0.000 0.278 369 A C -1.862 175.722 177.584 -0.000 0.000 1.252 369 A CA -0.108 51.929 52.037 -0.000 0.000 0.816 369 A CB 2.258 21.258 19.000 -0.000 0.000 1.369 369 A HN 1.310 9.460 8.150 -0.000 0.000 0.446 370 A N -1.103 121.717 122.820 -0.000 0.000 2.597 370 A HA 0.073 4.393 4.320 -0.000 0.000 0.292 370 A C -2.248 175.336 177.584 -0.000 0.000 1.057 370 A CA -0.326 51.711 52.037 -0.000 0.000 0.674 370 A CB 1.123 20.123 19.000 -0.000 0.000 1.278 370 A HN 0.057 8.207 8.150 -0.000 0.000 0.416 371 D N 1.478 121.878 120.400 -0.000 0.000 2.381 371 D HA 0.364 5.004 4.640 -0.000 0.000 0.235 371 D C -1.003 175.297 176.300 -0.000 0.000 1.068 371 D CA 0.009 54.008 54.000 -0.000 0.000 0.832 371 D CB 1.080 41.880 40.800 -0.000 0.000 1.101 371 D HN 0.008 8.378 8.370 -0.000 0.000 0.515 372 V N 1.286 121.200 119.914 -0.000 0.000 2.513 372 V HA 0.254 4.374 4.120 -0.000 0.000 0.299 372 V C -0.484 175.610 176.094 -0.000 0.000 1.035 372 V CA -0.554 61.746 62.300 -0.000 0.000 0.889 372 V CB 1.306 33.129 31.823 -0.000 0.000 0.988 372 V HN 0.158 8.348 8.190 -0.000 0.000 0.440 373 V N 5.242 125.156 119.914 -0.000 0.000 2.459 373 V HA 0.260 4.380 4.120 -0.000 0.000 0.295 373 V C -1.029 175.065 176.094 -0.000 0.000 1.029 373 V CA -0.568 61.732 62.300 -0.000 0.000 0.874 373 V CB 0.834 32.657 31.823 -0.000 0.000 0.985 373 V HN 0.083 8.273 8.190 -0.000 0.000 0.438 374 I N 6.023 126.593 120.570 -0.000 0.000 2.406 374 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 374 I C -0.811 175.306 176.117 -0.000 0.000 0.999 374 I CA -0.156 61.144 61.300 -0.000 0.000 1.124 374 I CB 0.686 38.686 38.000 -0.000 0.000 1.289 374 I HN 0.235 8.445 8.210 -0.000 0.000 0.441 375 G N 6.292 115.092 108.800 -0.000 0.000 2.356 375 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.300 375 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.300 375 G C -2.657 172.243 174.900 -0.000 0.000 1.331 375 G CA -0.487 44.613 45.100 -0.000 0.000 0.905 375 G HN -0.065 8.225 8.290 -0.000 0.000 0.587 376 P HA 0.184 4.604 4.420 -0.000 0.000 0.285 376 P C -1.322 175.978 177.300 -0.000 0.000 1.259 376 P CA -0.304 62.796 63.100 -0.000 0.000 0.794 376 P CB 1.191 32.891 31.700 -0.000 0.000 0.940 377 V N 2.699 122.613 119.914 -0.000 0.000 2.406 377 V HA 0.082 4.202 4.120 -0.000 0.000 0.272 377 V C -0.333 175.761 176.094 -0.000 0.000 1.043 377 V CA -0.320 61.980 62.300 -0.000 0.000 0.915 377 V CB 0.664 32.487 31.823 -0.000 0.000 0.988 377 V HN 0.041 8.231 8.190 -0.000 0.000 0.466 378 L N 6.523 127.746 121.223 -0.000 0.000 2.296 378 L HA 0.322 4.662 4.340 -0.000 0.000 0.286 378 L C -0.478 176.392 176.870 -0.000 0.000 1.023 378 L CA -0.941 53.900 54.840 -0.000 0.000 0.812 378 L CB 0.588 42.647 42.059 -0.000 0.000 1.223 378 L HN 0.160 8.390 8.230 -0.000 0.000 0.421 379 L N 3.687 124.910 121.223 -0.000 0.000 2.305 379 L HA 0.237 4.577 4.340 -0.000 0.000 0.281 379 L C 0.042 176.912 176.870 -0.000 0.000 1.085 379 L CA 0.148 54.988 54.840 -0.000 0.000 0.813 379 L CB 0.418 42.477 42.059 -0.000 0.000 1.157 379 L HN 0.277 8.507 8.230 -0.000 0.000 0.436 380 S N 3.155 118.855 115.700 -0.000 0.000 2.578 380 S HA 0.360 4.830 4.470 -0.000 0.000 0.301 380 S C -1.125 173.475 174.600 -0.000 0.000 1.091 380 S CA -0.323 57.877 58.200 -0.000 0.000 1.032 380 S CB 1.208 64.409 63.200 -0.000 0.000 1.064 380 S HN 0.231 8.541 8.310 -0.000 0.000 0.508 381 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