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_C 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 4.310 124.710 120.400 -0.000 0.000 2.323 1371 K HA 0.661 4.981 4.320 -0.000 0.000 0.259 1371 K C -1.032 175.568 176.600 -0.000 0.000 0.947 1371 K CA -0.471 55.816 56.287 -0.000 0.000 0.819 1371 K CB 1.742 34.242 32.500 -0.000 0.000 1.109 1371 K HN 0.588 8.838 8.250 -0.000 0.000 0.429 1372 I N 4.287 124.857 120.570 -0.000 0.000 2.371 1372 I HA 0.118 4.288 4.170 -0.000 0.000 0.290 1372 I C 0.507 176.624 176.117 -0.000 0.000 1.028 1372 I CA -0.386 60.914 61.300 -0.000 0.000 1.345 1372 I CB 0.910 38.910 38.000 -0.000 0.000 1.407 1372 I HN 0.413 8.623 8.210 -0.000 0.000 0.501 1373 K N 5.381 125.781 120.400 -0.000 0.000 2.286 1373 K HA 0.111 4.431 4.320 -0.000 0.000 0.256 1373 K C -0.059 176.541 176.600 -0.000 0.000 0.999 1373 K CA -0.365 55.922 56.287 -0.000 0.000 0.908 1373 K CB 0.406 32.906 32.500 -0.000 0.000 0.981 1373 K HN 0.399 8.649 8.250 -0.000 0.000 0.500 1374 K N 1.417 121.817 120.400 -0.000 0.000 2.436 1374 K HA -0.016 4.304 4.320 -0.000 0.000 0.275 1374 K C 1.287 177.887 176.600 -0.000 0.000 0.999 1374 K CA -0.248 56.039 56.287 -0.000 0.000 0.980 1374 K CB 0.344 32.844 32.500 -0.000 0.000 0.919 1374 K HN 0.408 8.658 8.250 -0.000 0.000 0.484 1375 I N 3.121 123.691 120.570 -0.000 0.000 2.315 1375 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 1375 I C 2.171 178.288 176.117 -0.000 0.000 1.125 1375 I CA 1.756 63.056 61.300 -0.000 0.000 1.392 1375 I CB -0.838 37.161 38.000 -0.000 0.000 1.065 1375 I HN 0.776 8.986 8.210 -0.000 0.000 0.424 1376 E N 0.307 120.507 120.200 -0.000 0.000 2.150 1376 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 1376 E C 1.203 177.803 176.600 -0.000 0.000 0.985 1376 E CA 1.362 57.762 56.400 -0.000 0.000 0.814 1376 E CB -0.161 29.539 29.700 -0.000 0.000 0.752 1376 E HN 0.411 8.771 8.360 -0.000 0.000 0.466 1377 D N 1.197 121.597 120.400 -0.000 0.000 2.301 1377 D HA 0.136 4.776 4.640 -0.000 0.000 0.206 1377 D C 0.533 176.833 176.300 -0.000 0.000 0.979 1377 D CA 0.746 54.746 54.000 -0.000 0.000 0.874 1377 D CB 0.013 40.813 40.800 -0.000 0.000 0.968 1377 D HN 0.285 8.655 8.370 -0.000 0.000 0.510 1378 A N 0.603 123.423 122.820 -0.000 0.000 2.498 1378 A HA 0.356 4.676 4.320 -0.000 0.000 0.239 1378 A C 0.196 177.780 177.584 -0.000 0.000 1.068 1378 A CA 0.278 52.315 52.037 -0.000 0.000 0.766 1378 A CB 0.319 19.319 19.000 -0.000 0.000 1.003 1378 A HN 0.017 8.167 8.150 -0.000 0.000 0.497 1379 S N 1.533 117.233 115.700 -0.000 0.000 2.614 1379 S HA 0.646 5.116 4.470 -0.000 0.000 0.288 1379 S C -0.760 173.840 174.600 -0.000 0.000 1.137 1379 S CA -0.820 57.380 58.200 -0.000 0.000 0.992 1379 S CB 1.546 64.746 63.200 -0.000 0.000 1.026 1379 S HN 1.058 9.368 8.310 -0.000 0.000 0.486 1380 N N 1.026 119.726 118.700 -0.000 0.000 2.927 1380 N HA 0.521 5.261 4.740 -0.000 0.000 0.248 1380 N C -3.036 172.474 175.510 -0.000 0.000 1.443 1380 N CA -1.585 51.465 53.050 -0.000 0.000 0.870 1380 N CB 0.402 38.889 38.487 -0.000 0.000 1.444 1380 N HN 0.069 8.449 8.380 -0.000 0.000 0.519 1381 P HA -0.131 4.288 4.420 -0.000 0.000 0.216 1381 P C 1.355 178.655 177.300 -0.000 0.000 1.153 1381 P CA 0.657 63.757 63.100 -0.000 0.000 0.858 1381 P CB 0.183 31.883 31.700 -0.000 0.000 0.789 1382 L N -0.970 120.253 121.223 -0.000 0.000 2.017 1382 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 1382 L C 2.255 179.125 176.870 -0.000 0.000 1.073 1382 L CA 1.745 56.584 54.840 -0.000 0.000 0.745 1382 L CB -1.458 40.601 42.059 -0.000 0.000 0.894 1382 L HN -0.104 8.126 8.230 -0.000 0.000 0.432 1383 L N -1.485 119.738 121.223 -0.000 0.000 2.046 1383 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 1383 L C 2.566 179.436 176.870 -0.000 0.000 1.077 1383 L CA 1.153 55.993 54.840 -0.000 0.000 0.747 1383 L CB -0.464 41.594 42.059 -0.000 0.000 0.896 1383 L HN 0.302 8.532 8.230 -0.000 0.000 0.432 1384 L N -0.233 120.990 121.223 -0.000 0.000 2.012 1384 L HA -0.279 4.061 4.340 -0.000 0.000 0.210 1384 L C 2.651 179.521 176.870 -0.000 0.000 1.073 1384 L CA 1.572 56.412 54.840 -0.000 0.000 0.748 1384 L CB -0.241 41.818 42.059 -0.000 0.000 0.891 1384 L HN 0.155 8.385 8.230 -0.000 0.000 0.431 1385 K N -0.872 119.528 120.400 -0.000 0.000 2.009 1385 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 1385 K C 2.197 178.797 176.600 -0.000 0.000 1.049 1385 K CA 1.263 57.550 56.287 -0.000 0.000 0.929 1385 K CB -0.035 32.465 32.500 -0.000 0.000 0.714 1385 K HN 0.062 8.312 8.250 -0.000 0.000 0.440 1386 R N 0.495 120.995 120.500 -0.000 0.000 2.120 1386 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 1386 R C 2.126 178.426 176.300 -0.000 0.000 1.123 1386 R CA 1.310 57.410 56.100 -0.000 0.000 0.975 1386 R CB -0.366 29.934 30.300 -0.000 0.000 0.866 1386 R HN 0.241 8.511 8.270 -0.000 0.000 0.446 1387 R N 0.382 120.882 120.500 -0.000 0.000 2.153 1387 R HA 0.044 4.384 4.340 -0.000 0.000 0.218 1387 R C 2.096 178.396 176.300 -0.000 0.000 1.072 1387 R CA 0.757 56.857 56.100 -0.000 0.000 0.990 1387 R CB 0.058 30.358 30.300 -0.000 0.000 0.889 1387 R HN 0.139 8.409 8.270 -0.000 0.000 0.452 1388 K N 0.430 120.830 120.400 -0.000 0.000 2.155 1388 K HA -0.063 4.257 4.320 -0.000 0.000 0.203 1388 K C 2.445 179.045 176.600 -0.000 0.000 1.052 1388 K CA 1.438 57.725 56.287 -0.000 0.000 0.948 1388 K CB 0.008 32.508 32.500 -0.000 0.000 0.728 1388 K HN 0.121 8.371 8.250 -0.000 0.000 0.448 1389 K N 1.146 121.546 120.400 -0.000 0.000 2.076 1389 K HA 0.105 4.425 4.320 -0.000 0.000 0.204 1389 K C 2.054 178.654 176.600 -0.000 0.000 1.051 1389 K CA 1.187 57.474 56.287 -0.000 0.000 0.949 1389 K CB -0.895 31.605 32.500 -0.000 0.000 0.726 1389 K HN 0.222 8.472 8.250 -0.000 0.000 0.443 1390 A N 0.514 123.334 122.820 -0.000 0.000 2.272 1390 A HA 0.155 4.475 4.320 -0.000 0.000 0.213 1390 A C 2.370 179.954 177.584 -0.000 0.000 1.183 1390 A CA 2.002 54.039 52.037 -0.000 0.000 0.719 1390 A CB -0.661 18.339 19.000 -0.000 0.000 0.771 1390 A HN 0.710 8.860 8.150 -0.000 0.000 0.484 1391 R N -1.231 119.269 120.500 -0.000 0.000 2.257 1391 R HA 0.636 4.976 4.340 -0.000 0.000 0.195 1391 R C 1.422 177.722 176.300 -0.000 0.000 0.921 1391 R CA 0.878 56.978 56.100 -0.000 0.000 1.069 1391 R CB -1.001 29.299 30.300 -0.000 0.000 1.115 1391 R HN 0.886 9.156 8.270 -0.000 0.000 0.571 1392 A N 1.053 123.873 122.820 -0.000 0.000 3.048 1392 A HA 0.677 4.997 4.320 -0.000 0.000 0.264 1392 A C 0.386 177.970 177.584 -0.000 0.000 1.796 1392 A CA 0.824 52.861 52.037 -0.000 0.000 1.445 1392 A CB -1.688 17.312 19.000 -0.000 0.000 1.074 1392 A HN 1.875 10.025 8.150 -0.000 0.000 0.621 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