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 2okr_1_F DATA FIRST_RESID 1370 DATA SEQUENCE IKIKKIEDAS NPLLLKRRKK ARAL 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 1370 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 1370 I C 0.000 176.117 176.117 -0.000 0.000 1.063 1370 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 1370 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 1371 K N 3.290 123.690 120.400 -0.000 0.000 2.345 1371 K HA 0.623 4.943 4.320 -0.000 0.000 0.255 1371 K C -0.905 175.695 176.600 -0.000 0.000 0.934 1371 K CA -0.720 55.567 56.287 -0.000 0.000 0.801 1371 K CB 2.854 35.355 32.500 -0.000 0.000 1.137 1371 K HN 0.535 8.785 8.250 -0.000 0.000 0.424 1372 I N 3.112 123.682 120.570 -0.000 0.000 2.529 1372 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 1372 I C 0.752 176.869 176.117 -0.000 0.000 1.082 1372 I CA -0.171 61.129 61.300 -0.000 0.000 1.406 1372 I CB 0.453 38.453 38.000 -0.000 0.000 1.405 1372 I HN 0.303 8.513 8.210 -0.000 0.000 0.548 1373 K N 5.291 125.691 120.400 -0.000 0.000 2.230 1373 K HA 0.175 4.495 4.320 -0.000 0.000 0.253 1373 K C 0.051 176.651 176.600 -0.000 0.000 1.008 1373 K CA -0.567 55.720 56.287 -0.000 0.000 0.910 1373 K CB 0.412 32.912 32.500 -0.000 0.000 0.994 1373 K HN 0.425 8.675 8.250 -0.000 0.000 0.495 1374 K N 1.223 121.623 120.400 -0.000 0.000 2.436 1374 K HA -0.048 4.272 4.320 -0.000 0.000 0.275 1374 K C 1.268 177.868 176.600 -0.000 0.000 0.999 1374 K CA 0.095 56.382 56.287 -0.000 0.000 0.980 1374 K CB 0.363 32.863 32.500 -0.000 0.000 0.919 1374 K HN 0.437 8.687 8.250 -0.000 0.000 0.484 1375 I N 2.830 123.400 120.570 -0.000 0.000 2.248 1375 I HA -0.367 3.803 4.170 -0.000 0.000 0.248 1375 I C 2.393 178.510 176.117 -0.000 0.000 1.107 1375 I CA 1.688 62.988 61.300 -0.000 0.000 1.373 1375 I CB -0.224 37.776 38.000 -0.000 0.000 1.055 1375 I HN 0.745 8.955 8.210 -0.000 0.000 0.418 1376 E N 0.190 120.390 120.200 -0.000 0.000 2.118 1376 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 1376 E C 1.246 177.846 176.600 -0.000 0.000 0.992 1376 E CA 1.702 58.102 56.400 -0.000 0.000 0.804 1376 E CB -0.326 29.374 29.700 -0.000 0.000 0.741 1376 E HN 0.490 8.850 8.360 -0.000 0.000 0.458 1377 D N 1.066 121.466 120.400 -0.000 0.000 2.305 1377 D HA 0.120 4.760 4.640 -0.000 0.000 0.206 1377 D C 0.453 176.753 176.300 -0.000 0.000 0.974 1377 D CA 0.716 54.716 54.000 -0.000 0.000 0.871 1377 D CB 0.168 40.968 40.800 -0.000 0.000 0.947 1377 D HN 0.279 8.649 8.370 -0.000 0.000 0.516 1378 A N 0.534 123.354 122.820 -0.000 0.000 2.462 1378 A HA 0.346 4.666 4.320 -0.000 0.000 0.243 1378 A C 0.280 177.864 177.584 -0.000 0.000 1.076 1378 A CA 0.167 52.204 52.037 -0.000 0.000 0.773 1378 A CB 0.620 19.620 19.000 -0.000 0.000 1.010 1378 A HN 0.004 8.154 8.150 -0.000 0.000 0.493 1379 S N 1.814 117.514 115.700 -0.000 0.000 2.619 1379 S HA 0.639 5.109 4.470 -0.000 0.000 0.280 1379 S C -0.922 173.678 174.600 -0.000 0.000 1.150 1379 S CA -0.717 57.483 58.200 -0.000 0.000 0.978 1379 S CB 0.406 63.606 63.200 -0.000 0.000 1.041 1379 S HN 1.096 9.406 8.310 -0.000 0.000 0.485 1380 N N 3.247 121.947 118.700 -0.000 0.000 2.961 1380 N HA 0.339 5.079 4.740 -0.000 0.000 0.245 1380 N C -2.896 172.614 175.510 -0.000 0.000 1.404 1380 N CA -1.483 51.567 53.050 -0.000 0.000 0.880 1380 N CB 1.236 39.723 38.487 -0.000 0.000 1.461 1380 N HN 0.160 8.540 8.380 -0.000 0.000 0.510 1381 P HA -0.091 4.329 4.420 -0.000 0.000 0.216 1381 P C 1.658 178.958 177.300 -0.000 0.000 1.153 1381 P CA 0.789 63.889 63.100 -0.000 0.000 0.858 1381 P CB 0.399 32.099 31.700 -0.000 0.000 0.789 1382 L N -1.227 119.996 121.223 -0.000 0.000 2.027 1382 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 1382 L C 2.324 179.194 176.870 -0.000 0.000 1.074 1382 L CA 1.490 56.330 54.840 -0.000 0.000 0.745 1382 L CB -0.701 41.358 42.059 -0.000 0.000 0.898 1382 L HN -0.032 8.198 8.230 -0.000 0.000 0.433 1383 L N -0.263 120.960 121.223 -0.000 0.000 2.046 1383 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 1383 L C 2.640 179.510 176.870 -0.000 0.000 1.077 1383 L CA 1.350 56.190 54.840 -0.000 0.000 0.747 1383 L CB -0.456 41.603 42.059 -0.000 0.000 0.896 1383 L HN 0.390 8.620 8.230 -0.000 0.000 0.432 1384 L N -2.142 119.081 121.223 -0.000 0.000 2.093 1384 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 1384 L C 2.394 179.264 176.870 -0.000 0.000 1.085 1384 L CA 1.558 56.398 54.840 -0.000 0.000 0.755 1384 L CB -0.745 41.314 42.059 -0.000 0.000 0.904 1384 L HN -0.023 8.207 8.230 -0.000 0.000 0.435 1385 K N -0.242 120.158 120.400 -0.000 0.000 2.009 1385 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 1385 K C 2.350 178.950 176.600 -0.000 0.000 1.049 1385 K CA 1.443 57.730 56.287 -0.000 0.000 0.929 1385 K CB -0.141 32.359 32.500 -0.000 0.000 0.714 1385 K HN 0.163 8.413 8.250 -0.000 0.000 0.440 1386 R N 0.804 121.304 120.500 -0.000 0.000 2.127 1386 R HA -0.087 4.253 4.340 -0.000 0.000 0.238 1386 R C 2.151 178.451 176.300 -0.000 0.000 1.134 1386 R CA 1.351 57.451 56.100 -0.000 0.000 0.975 1386 R CB -0.425 29.875 30.300 -0.000 0.000 0.865 1386 R HN 0.247 8.517 8.270 -0.000 0.000 0.447 1387 R N 0.380 120.880 120.500 -0.000 0.000 2.066 1387 R HA -0.005 4.335 4.340 -0.000 0.000 0.224 1387 R C 1.900 178.200 176.300 -0.000 0.000 1.122 1387 R CA 1.135 57.235 56.100 -0.000 0.000 0.974 1387 R CB -0.217 30.083 30.300 -0.000 0.000 0.871 1387 R HN 0.198 8.468 8.270 -0.000 0.000 0.435 1388 K N 1.732 122.132 120.400 -0.000 0.000 2.633 1388 K HA -0.125 4.195 4.320 -0.000 0.000 0.193 1388 K C 1.356 177.956 176.600 -0.000 0.000 1.033 1388 K CA 1.478 57.765 56.287 -0.000 0.000 0.980 1388 K CB 0.152 32.652 32.500 -0.000 0.000 0.800 1388 K HN 0.045 8.295 8.250 -0.000 0.000 0.493 1389 K N -1.018 119.382 120.400 -0.000 0.000 2.474 1389 K HA 0.255 4.575 4.320 -0.000 0.000 0.204 1389 K C 1.686 178.286 176.600 -0.000 0.000 1.220 1389 K CA 0.380 56.667 56.287 -0.000 0.000 0.966 1389 K CB 0.212 32.712 32.500 -0.000 0.000 1.049 1389 K HN 0.059 8.309 8.250 -0.000 0.000 0.554 1390 A N 1.004 123.824 122.820 -0.000 0.000 2.123 1390 A HA 0.118 4.438 4.320 -0.000 0.000 0.214 1390 A C 2.330 179.914 177.584 -0.000 0.000 1.152 1390 A CA 1.056 53.093 52.037 -0.000 0.000 0.728 1390 A CB -0.664 18.336 19.000 -0.000 0.000 0.814 1390 A HN 0.404 8.554 8.150 -0.000 0.000 0.464 1391 R N -0.274 120.226 120.500 -0.000 0.000 2.115 1391 R HA 0.370 4.710 4.340 -0.000 0.000 0.226 1391 R C 1.791 178.091 176.300 -0.000 0.000 1.100 1391 R CA 1.364 57.464 56.100 -0.000 0.000 0.980 1391 R CB -1.503 28.797 30.300 -0.000 0.000 0.875 1391 R HN 0.863 9.133 8.270 -0.000 0.000 0.445 1392 A N 0.965 123.785 122.820 -0.000 0.000 2.810 1392 A HA 0.598 4.918 4.320 -0.000 0.000 0.247 1392 A C 1.327 178.911 177.584 -0.000 0.000 1.576 1392 A CA 0.395 52.432 52.037 -0.000 0.000 1.294 1392 A CB -2.031 16.969 19.000 -0.000 0.000 0.976 1392 A HN 1.126 9.276 8.150 -0.000 0.000 0.631 1393 L N 0.000 121.223 121.223 -0.000 0.000 2.949 1393 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 1393 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 1393 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 1393 L HN 0.000 8.230 8.230 -0.000 0.000 0.502