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 1zw2_1_B DATA FIRST_RESID 2345 DATA SEQUENCE ILEAAKSIAA ATSALVKAAS A 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 2345 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 2345 I C 0.000 176.117 176.117 -0.000 0.000 1.063 2345 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 2345 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 2346 L N 1.425 122.648 121.223 -0.000 0.000 2.027 2346 L HA 0.093 4.433 4.340 -0.000 0.000 0.206 2346 L C 2.623 179.493 176.870 -0.000 0.000 1.074 2346 L CA 1.956 56.796 54.840 -0.000 0.000 0.745 2346 L CB -0.702 41.357 42.059 -0.000 0.000 0.898 2346 L HN 0.221 8.451 8.230 -0.000 0.000 0.433 2347 E N -0.457 119.743 120.200 -0.000 0.000 2.150 2347 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 2347 E C 2.270 178.870 176.600 -0.000 0.000 0.985 2347 E CA 1.189 57.589 56.400 -0.000 0.000 0.814 2347 E CB -0.339 29.361 29.700 -0.000 0.000 0.752 2347 E HN 0.465 8.825 8.360 -0.000 0.000 0.466 2348 A N 1.429 124.249 122.820 -0.000 0.000 1.902 2348 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 2348 A C 2.382 179.966 177.584 -0.000 0.000 1.181 2348 A CA 1.961 53.998 52.037 -0.000 0.000 0.623 2348 A CB -0.425 18.575 19.000 -0.000 0.000 0.818 2348 A HN 0.264 8.414 8.150 -0.000 0.000 0.443 2349 A N -0.438 122.382 122.820 -0.000 0.000 1.970 2349 A HA -0.027 4.293 4.320 -0.000 0.000 0.216 2349 A C 2.068 179.652 177.584 -0.000 0.000 1.170 2349 A CA 1.374 53.411 52.037 -0.000 0.000 0.645 2349 A CB -0.299 18.701 19.000 -0.000 0.000 0.816 2349 A HN 0.496 8.646 8.150 -0.000 0.000 0.447 2350 K N -0.091 120.309 120.400 -0.000 0.000 2.057 2350 K HA -0.128 4.192 4.320 -0.000 0.000 0.207 2350 K C 2.406 179.006 176.600 -0.000 0.000 1.049 2350 K CA 1.506 57.793 56.287 -0.000 0.000 0.931 2350 K CB -0.235 32.265 32.500 -0.000 0.000 0.714 2350 K HN 0.493 8.743 8.250 -0.000 0.000 0.440 2351 S N 1.393 117.093 115.700 -0.000 0.000 2.368 2351 S HA -0.102 4.368 4.470 -0.000 0.000 0.224 2351 S C 1.962 176.562 174.600 -0.000 0.000 1.029 2351 S CA 0.665 58.865 58.200 -0.000 0.000 0.988 2351 S CB -0.114 63.086 63.200 -0.000 0.000 0.838 2351 S HN 0.310 8.620 8.310 -0.000 0.000 0.462 2352 I N 0.990 121.560 120.570 -0.000 0.000 2.315 2352 I HA -0.057 4.113 4.170 -0.000 0.000 0.248 2352 I C 2.506 178.623 176.117 -0.000 0.000 1.117 2352 I CA 1.120 62.420 61.300 -0.000 0.000 1.404 2352 I CB -0.548 37.452 38.000 -0.000 0.000 1.071 2352 I HN 0.445 8.655 8.210 -0.000 0.000 0.419 2353 A N 0.786 123.606 122.820 -0.000 0.000 1.877 2353 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 2353 A C 2.485 180.069 177.584 -0.000 0.000 1.186 2353 A CA 1.748 53.785 52.037 -0.000 0.000 0.620 2353 A CB -1.011 17.989 19.000 -0.000 0.000 0.822 2353 A HN 0.530 8.680 8.150 -0.000 0.000 0.443 2354 A N -0.158 122.662 122.820 -0.000 0.000 1.908 2354 A HA 0.126 4.446 4.320 -0.000 0.000 0.218 2354 A C 2.508 180.092 177.584 -0.000 0.000 1.181 2354 A CA 2.251 54.288 52.037 -0.000 0.000 0.627 2354 A CB -1.029 17.971 19.000 -0.000 0.000 0.818 2354 A HN 1.085 9.235 8.150 -0.000 0.000 0.445 2355 A N -1.072 121.748 122.820 -0.000 0.000 1.898 2355 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 2355 A C 2.300 179.884 177.584 -0.000 0.000 1.181 2355 A CA 2.248 54.285 52.037 -0.000 0.000 0.620 2355 A CB -1.122 17.878 19.000 -0.000 0.000 0.819 2355 A HN 0.450 8.600 8.150 -0.000 0.000 0.442 2356 T N -0.455 114.099 114.554 -0.000 0.000 2.812 2356 T HA -0.066 4.284 4.350 -0.000 0.000 0.264 2356 T C 2.243 176.943 174.700 -0.000 0.000 1.042 2356 T CA 1.454 63.554 62.100 -0.000 0.000 1.140 2356 T CB -0.288 68.580 68.868 -0.000 0.000 0.870 2356 T HN 0.410 8.650 8.240 -0.000 0.000 0.445 2357 S N 1.323 117.023 115.700 -0.000 0.000 2.370 2357 S HA -0.062 4.408 4.470 -0.000 0.000 0.226 2357 S C 2.543 177.143 174.600 -0.000 0.000 1.033 2357 S CA 1.051 59.251 58.200 -0.000 0.000 1.011 2357 S CB -0.523 62.678 63.200 -0.000 0.000 0.852 2357 S HN 0.592 8.902 8.310 -0.000 0.000 0.457 2358 A N 1.262 124.082 122.820 -0.000 0.000 1.898 2358 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 2358 A C 2.096 179.680 177.584 -0.000 0.000 1.181 2358 A CA 1.408 53.445 52.037 -0.000 0.000 0.620 2358 A CB -0.757 18.243 19.000 -0.000 0.000 0.819 2358 A HN 0.435 8.585 8.150 -0.000 0.000 0.442 2359 L N 0.220 121.443 121.223 -0.000 0.000 1.990 2359 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 2359 L C 2.311 179.181 176.870 -0.000 0.000 1.072 2359 L CA 2.346 57.186 54.840 -0.000 0.000 0.755 2359 L CB -0.727 41.332 42.059 -0.000 0.000 0.889 2359 L HN 0.148 8.378 8.230 -0.000 0.000 0.432 2360 V N -0.681 119.233 119.914 -0.000 0.000 2.626 2360 V HA -0.245 3.875 4.120 -0.000 0.000 0.252 2360 V C 2.598 178.692 176.094 -0.000 0.000 1.067 2360 V CA 1.826 64.126 62.300 -0.000 0.000 1.081 2360 V CB -0.705 31.118 31.823 -0.000 0.000 0.686 2360 V HN 0.438 8.628 8.190 -0.000 0.000 0.468 2361 K N 0.466 120.866 120.400 -0.000 0.000 2.057 2361 K HA -0.041 4.279 4.320 -0.000 0.000 0.206 2361 K C 2.255 178.855 176.600 -0.000 0.000 1.050 2361 K CA 1.430 57.717 56.287 -0.000 0.000 0.935 2361 K CB -0.439 32.061 32.500 -0.000 0.000 0.715 2361 K HN 0.459 8.709 8.250 -0.000 0.000 0.439 2362 A N 0.764 123.584 122.820 -0.000 0.000 2.015 2362 A HA -0.012 4.308 4.320 -0.000 0.000 0.219 2362 A C 2.104 179.688 177.584 -0.000 0.000 1.163 2362 A CA 1.536 53.573 52.037 -0.000 0.000 0.646 2362 A CB -0.508 18.492 19.000 -0.000 0.000 0.806 2362 A HN 0.307 8.457 8.150 -0.000 0.000 0.448 2363 A N -1.000 121.820 122.820 -0.000 0.000 2.239 2363 A HA 0.198 4.518 4.320 -0.000 0.000 0.209 2363 A C 1.918 179.502 177.584 -0.000 0.000 1.171 2363 A CA 1.467 53.504 52.037 -0.000 0.000 0.768 2363 A CB -0.398 18.602 19.000 -0.000 0.000 0.790 2363 A HN 0.536 8.686 8.150 -0.000 0.000 0.478 2364 S N -1.620 114.080 115.700 -0.000 0.000 2.604 2364 S HA 0.523 4.993 4.470 -0.000 0.000 0.235 2364 S C 1.068 175.668 174.600 -0.000 0.000 1.043 2364 S CA 0.642 58.843 58.200 -0.000 0.000 0.997 2364 S CB -0.381 62.819 63.200 -0.000 0.000 0.956 2364 S HN 0.779 9.089 8.310 -0.000 0.000 0.535 2365 A N 0.000 122.820 122.820 -0.000 0.000 2.254 2365 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 2365 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 2365 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2365 A HN 0.000 8.150 8.150 -0.000 0.000 0.486