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 2d11_1_F DATA FIRST_RESID 320 DATA SEQUENCE KRAPQMDWNR KREIFSNF 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 320 K HA 0.000 nan 4.320 nan 0.000 0.191 320 K C 0.000 176.601 176.600 0.002 0.000 0.988 320 K CA 0.000 56.288 56.287 0.002 0.000 0.838 320 K CB 0.000 32.501 32.500 0.001 0.000 1.064 321 R N 1.445 121.947 120.500 0.003 0.000 2.832 321 R HA 0.919 5.259 4.340 -0.000 0.000 0.271 321 R C -0.533 175.769 176.300 0.003 0.000 0.996 321 R CA -1.102 55.000 56.100 0.002 0.000 0.977 321 R CB 1.659 31.961 30.300 0.003 0.000 1.168 321 R HN 0.282 nan 8.270 nan 0.000 0.482 322 A N 2.318 125.139 122.820 0.001 0.000 2.407 322 A HA 0.398 4.718 4.320 -0.000 0.000 0.248 322 A C -1.916 175.669 177.584 0.002 0.000 1.082 322 A CA -1.404 50.635 52.037 0.004 0.000 0.785 322 A CB -0.513 18.486 19.000 -0.001 0.000 1.020 322 A HN 0.630 nan 8.150 nan 0.000 0.489 323 P HA -0.006 nan 4.420 nan 0.000 0.264 323 P C -0.294 177.005 177.300 -0.001 0.000 1.179 323 P CA 0.398 63.501 63.100 0.005 0.000 0.763 323 P CB 0.276 31.981 31.700 0.008 0.000 0.806 324 Q N 3.191 122.994 119.800 0.006 0.000 2.945 324 Q HA 0.163 4.503 4.340 -0.000 0.000 0.323 324 Q C 0.496 176.506 176.000 0.016 0.000 1.188 324 Q CA -0.272 55.538 55.803 0.011 0.000 0.929 324 Q CB -0.620 28.130 28.738 0.019 0.000 1.531 324 Q HN 0.495 nan 8.270 nan 0.000 0.444 325 M N -0.608 118.994 119.600 0.004 0.000 2.036 325 M HA 0.226 4.706 4.480 -0.000 0.000 0.276 325 M C 0.049 176.369 176.300 0.034 0.000 1.262 325 M CA -0.358 54.948 55.300 0.010 0.000 1.097 325 M CB 0.408 33.002 32.600 -0.010 0.000 1.386 325 M HN 0.262 nan 8.290 nan 0.000 0.482 326 D N -0.555 119.881 120.400 0.060 0.000 2.385 326 D HA 0.110 4.750 4.640 -0.000 0.000 0.254 326 D C -0.175 176.218 176.300 0.154 0.000 1.053 326 D CA -0.517 53.570 54.000 0.145 0.000 0.992 326 D CB 0.787 41.668 40.800 0.136 0.000 1.145 326 D HN 0.839 nan 8.370 nan 0.000 0.523 327 W N 0.351 121.650 121.300 -0.002 0.000 2.632 327 W HA -0.010 4.650 4.660 -0.000 0.000 0.248 327 W C 1.813 178.331 176.519 -0.000 0.000 1.259 327 W CA 0.080 57.422 57.345 -0.005 0.000 1.288 327 W CB -0.416 29.039 29.460 -0.009 0.000 1.136 327 W HN 0.413 nan 8.180 nan 0.000 0.640 328 N N -0.405 118.401 118.700 0.176 0.000 2.278 328 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 328 N C 1.782 177.324 175.510 0.053 0.000 1.023 328 N CA 0.748 53.860 53.050 0.104 0.000 0.862 328 N CB -0.549 37.988 38.487 0.083 0.000 1.003 328 N HN 0.184 nan 8.380 nan 0.000 0.431 329 R N 1.710 122.230 120.500 0.033 0.000 2.237 329 R HA 0.016 4.356 4.340 -0.000 0.000 0.219 329 R C 1.642 177.931 176.300 -0.019 0.000 1.080 329 R CA 0.923 57.024 56.100 0.002 0.000 0.995 329 R CB 0.193 30.492 30.300 -0.002 0.000 0.875 329 R HN 0.170 nan 8.270 nan 0.000 0.462 330 K N -0.251 120.128 120.400 -0.035 0.000 2.057 330 K HA -0.103 4.217 4.320 -0.000 0.000 0.206 330 K C 2.127 178.717 176.600 -0.018 0.000 1.050 330 K CA 1.193 57.428 56.287 -0.087 0.000 0.935 330 K CB 0.020 32.362 32.500 -0.264 0.000 0.715 330 K HN 0.186 nan 8.250 nan 0.000 0.439 331 R N 1.003 121.515 120.500 0.020 0.000 2.073 331 R HA -0.096 4.244 4.340 -0.000 0.000 0.229 331 R C 2.160 178.510 176.300 0.084 0.000 1.120 331 R CA 1.228 57.375 56.100 0.079 0.000 0.967 331 R CB -0.187 30.163 30.300 0.083 0.000 0.862 331 R HN 0.290 nan 8.270 nan 0.000 0.436 332 E N 0.941 121.159 120.200 0.029 0.000 2.021 332 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 332 E C 2.056 178.615 176.600 -0.068 0.000 1.015 332 E CA 1.571 57.963 56.400 -0.013 0.000 0.824 332 E CB -0.242 29.442 29.700 -0.028 0.000 0.762 332 E HN 0.262 nan 8.360 nan 0.000 0.454 333 I N 0.254 120.762 120.570 -0.103 0.000 2.208 333 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 333 I C 2.320 178.214 176.117 -0.371 0.000 1.097 333 I CA 0.966 62.095 61.300 -0.285 0.000 1.363 333 I CB -0.209 37.652 38.000 -0.232 0.000 1.051 333 I HN 0.098 nan 8.210 nan 0.000 0.413 334 F N 1.742 121.601 119.950 -0.152 0.000 2.216 334 F HA -0.239 4.288 4.527 -0.000 0.000 0.300 334 F C 2.711 178.550 175.800 0.064 0.000 1.085 334 F CA 1.648 59.694 58.000 0.077 0.000 1.326 334 F CB -0.239 38.810 39.000 0.082 0.000 1.027 334 F HN 0.112 nan 8.300 nan 0.000 0.497 335 S N -1.337 114.347 115.700 -0.027 0.000 2.496 335 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 335 S C 1.471 175.995 174.600 -0.126 0.000 0.996 335 S CA 0.811 58.959 58.200 -0.088 0.000 0.927 335 S CB -0.778 62.427 63.200 0.008 0.000 0.774 335 S HN 0.536 nan 8.310 nan 0.000 0.524 336 N N 0.063 118.651 118.700 -0.186 0.000 2.395 336 N HA 0.292 5.032 4.740 -0.000 0.000 0.175 336 N C 0.065 175.483 175.510 -0.153 0.000 1.029 336 N CA -0.079 52.862 53.050 -0.183 0.000 0.897 336 N CB -0.088 38.269 38.487 -0.216 0.000 0.991 336 N HN 0.304 nan 8.380 nan 0.000 0.441 337 F N 0.000 119.877 119.950 -0.121 0.000 0.000 337 F HA 0.000 4.527 4.527 0.000 0.000 0.000 337 F CA 0.000 57.927 58.000 -0.122 0.000 0.000 337 F CB 0.000 38.899 39.000 -0.168 0.000 0.000 337 F HN 0.000 nan 8.300 nan 0.000 0.000