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 1f8v_1_E DATA FIRST_RESID 362 DATA SEQUENCE SKFWEGVLRV LNQISGTLSV IP 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 362 S HA 0.000 nan 4.470 nan 0.000 0.327 362 S C 0.000 174.640 174.600 0.067 0.000 1.055 362 S CA 0.000 58.222 58.200 0.036 0.000 1.107 362 S CB 0.000 63.224 63.200 0.039 0.000 0.593 363 K N 1.000 121.462 120.400 0.104 0.000 2.230 363 K HA 0.338 4.658 4.320 -0.000 0.000 0.253 363 K C 0.496 177.220 176.600 0.207 0.000 1.008 363 K CA -0.176 56.211 56.287 0.167 0.000 0.910 363 K CB 0.226 32.841 32.500 0.191 0.000 0.994 363 K HN 0.137 nan 8.250 nan 0.000 0.495 364 F N 0.997 121.013 119.950 0.109 0.000 2.120 364 F HA -0.232 4.295 4.527 0.000 0.000 0.300 364 F C 1.842 177.731 175.800 0.150 0.000 1.095 364 F CA 1.474 59.538 58.000 0.106 0.000 1.249 364 F CB -0.018 39.048 39.000 0.110 0.000 0.995 364 F HN 0.705 nan 8.300 nan 0.000 0.480 365 W N 1.080 122.496 121.300 0.193 0.000 2.321 365 W HA -0.309 4.351 4.660 -0.000 0.000 0.306 365 W C 2.170 178.697 176.519 0.013 0.000 1.217 365 W CA 1.856 59.262 57.345 0.103 0.000 1.257 365 W CB -0.402 29.108 29.460 0.084 0.000 1.145 365 W HN 0.065 nan 8.180 nan 0.000 0.509 366 E N -0.126 120.073 120.200 -0.003 0.000 2.070 366 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 366 E C 2.396 178.841 176.600 -0.258 0.000 1.004 366 E CA 2.350 58.662 56.400 -0.145 0.000 0.805 366 E CB -1.072 28.608 29.700 -0.032 0.000 0.744 366 E HN 0.316 nan 8.360 nan 0.000 0.451 367 G N -0.393 108.254 108.800 -0.256 0.000 2.418 367 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 367 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 367 G C 1.732 176.405 174.900 -0.378 0.000 1.158 367 G CA 0.968 45.868 45.100 -0.333 0.000 0.771 367 G HN 0.240 nan 8.290 nan 0.000 0.545 368 V N 0.892 120.553 119.914 -0.421 0.000 2.332 368 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 368 V C 2.871 178.664 176.094 -0.502 0.000 1.055 368 V CA 1.407 63.473 62.300 -0.390 0.000 1.038 368 V CB -0.473 31.176 31.823 -0.291 0.000 0.651 368 V HN 0.334 nan 8.190 nan 0.000 0.450 369 L N -0.675 120.111 121.223 -0.728 0.000 2.042 369 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 369 L C 2.788 179.459 176.870 -0.332 0.000 1.076 369 L CA 1.870 56.342 54.840 -0.613 0.000 0.749 369 L CB -0.464 41.219 42.059 -0.627 0.000 0.893 369 L HN 0.285 nan 8.230 nan 0.000 0.432 370 R N -0.569 119.763 120.500 -0.281 0.000 2.097 370 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 370 R C 2.131 178.335 176.300 -0.159 0.000 1.135 370 R CA 2.252 58.240 56.100 -0.187 0.000 0.934 370 R CB -0.347 29.849 30.300 -0.172 0.000 0.846 370 R HN 0.176 nan 8.270 nan 0.000 0.431 371 V N 1.309 121.121 119.914 -0.170 0.000 2.427 371 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 371 V C 2.313 178.338 176.094 -0.114 0.000 1.051 371 V CA 1.424 63.648 62.300 -0.126 0.000 1.048 371 V CB -0.615 31.136 31.823 -0.119 0.000 0.666 371 V HN 0.439 nan 8.190 nan 0.000 0.456 372 L N 0.697 121.828 121.223 -0.153 0.000 2.263 372 L HA -0.225 4.115 4.340 -0.000 0.000 0.216 372 L C 1.847 178.663 176.870 -0.091 0.000 1.111 372 L CA 2.120 56.885 54.840 -0.124 0.000 0.773 372 L CB -0.689 41.256 42.059 -0.189 0.000 0.906 372 L HN 0.523 nan 8.230 nan 0.000 0.439 373 N N -1.277 117.363 118.700 -0.099 0.000 2.392 373 N HA -0.081 4.659 4.740 -0.000 0.000 0.177 373 N C 1.478 176.957 175.510 -0.053 0.000 1.066 373 N CA 0.229 53.237 53.050 -0.070 0.000 0.895 373 N CB 0.207 38.648 38.487 -0.075 0.000 0.988 373 N HN 0.416 nan 8.380 nan 0.000 0.457 374 Q N 0.140 119.906 119.800 -0.057 0.000 2.378 374 Q HA 0.064 4.404 4.340 -0.000 0.000 0.205 374 Q C -0.163 175.817 176.000 -0.033 0.000 0.954 374 Q CA 0.412 56.189 55.803 -0.043 0.000 0.901 374 Q CB 0.472 29.182 28.738 -0.046 0.000 0.981 374 Q HN 0.282 nan 8.270 nan 0.000 0.483 375 I N 1.255 121.804 120.570 -0.034 0.000 2.496 375 I HA -0.040 4.130 4.170 -0.000 0.000 0.285 375 I C 1.219 177.326 176.117 -0.017 0.000 1.080 375 I CA 0.391 61.677 61.300 -0.022 0.000 1.404 375 I CB 1.180 39.168 38.000 -0.020 0.000 1.403 375 I HN 0.074 nan 8.210 nan 0.000 0.539 376 S N 3.666 119.360 115.700 -0.011 0.000 2.468 376 S HA 0.492 4.962 4.470 -0.000 0.000 0.226 376 S C 0.929 175.528 174.600 -0.003 0.000 1.051 376 S CA 0.262 58.457 58.200 -0.008 0.000 0.943 376 S CB 0.374 63.570 63.200 -0.008 0.000 0.810 376 S HN 1.088 nan 8.310 nan 0.000 0.509 377 G N -0.369 108.430 108.800 -0.001 0.000 2.343 377 G HA2 0.165 4.125 3.960 -0.000 0.000 0.562 377 G HA3 0.165 4.125 3.960 -0.000 0.000 0.562 377 G C -0.004 174.897 174.900 0.002 0.000 1.269 377 G CA 0.019 45.121 45.100 0.002 0.000 1.011 377 G HN 0.210 nan 8.290 nan 0.000 0.498 378 T N -0.965 113.591 114.554 0.003 0.000 3.074 378 T HA 0.432 4.782 4.350 -0.000 0.000 0.258 378 T C 0.474 175.175 174.700 0.003 0.000 0.891 378 T CA 0.680 62.782 62.100 0.003 0.000 0.867 378 T CB -0.132 68.738 68.868 0.004 0.000 1.261 378 T HN 0.518 nan 8.240 nan 0.000 0.537 379 L N 1.520 122.746 121.223 0.004 0.000 2.309 379 L HA 0.783 5.123 4.340 -0.000 0.000 0.261 379 L C -1.120 175.752 176.870 0.004 0.000 1.021 379 L CA -0.640 54.203 54.840 0.004 0.000 0.823 379 L CB 2.392 44.454 42.059 0.005 0.000 1.366 379 L HN 0.161 nan 8.230 nan 0.000 0.423 380 S N 0.463 116.165 115.700 0.004 0.000 2.535 380 S HA 0.659 5.129 4.470 -0.000 0.000 0.272 380 S C -0.911 173.691 174.600 0.003 0.000 1.149 380 S CA -0.762 57.440 58.200 0.004 0.000 0.888 380 S CB 1.854 65.056 63.200 0.003 0.000 1.110 380 S HN 0.231 nan 8.310 nan 0.000 0.463 381 V N 1.496 121.412 119.914 0.004 0.000 3.177 381 V HA 0.719 4.839 4.120 -0.000 0.000 0.319 381 V C -0.566 175.530 176.094 0.003 0.000 1.125 381 V CA -1.154 61.148 62.300 0.003 0.000 1.029 381 V CB 1.337 33.162 31.823 0.004 0.000 1.119 381 V HN 0.933 nan 8.190 nan 0.000 0.452 382 I N -0.165 120.407 120.570 0.003 0.000 2.500 382 I HA 0.902 5.072 4.170 -0.000 0.000 0.286 382 I C -1.261 174.857 176.117 0.002 0.000 1.063 382 I CA -0.774 60.528 61.300 0.002 0.000 1.062 382 I CB 0.732 38.734 38.000 0.002 0.000 1.223 382 I HN 0.920 nan 8.210 nan 0.000 0.435 383 P HA 0.000 nan 4.420 nan 0.000 0.216 383 P CA 0.000 nan 63.100 nan 0.000 0.800 383 P CB 0.000 nan 31.700 nan 0.000 0.726