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 1jpw_1_F DATA FIRST_RESID 13 DATA SEQUENCE GANDELISFK DEGXXXXXXX XXXXXXXDLA DVKSSLVN 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 13 G HA2 0.000 nan 3.960 nan 0.000 0.244 13 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 13 G C 0.000 174.901 174.900 0.001 0.000 0.946 13 G CA 0.000 45.101 45.100 0.001 0.000 0.502 14 A N -0.765 122.057 122.820 0.002 0.000 3.256 14 A HA -0.190 4.130 4.320 0.000 0.000 0.244 14 A C 1.478 179.063 177.584 0.002 0.000 1.350 14 A CA 1.545 53.584 52.037 0.002 0.000 0.831 14 A CB -2.252 16.748 19.000 0.001 0.000 1.046 14 A HN 1.633 nan 8.150 nan 0.000 0.602 15 N N 0.420 119.122 118.700 0.003 0.000 2.048 15 N HA -0.209 4.531 4.740 0.000 0.000 0.197 15 N C 0.024 175.536 175.510 0.003 0.000 1.048 15 N CA 2.093 55.144 53.050 0.003 0.000 0.887 15 N CB -0.301 38.188 38.487 0.003 0.000 1.081 15 N HN 0.729 nan 8.380 nan 0.000 0.512 16 D N 1.706 122.109 120.400 0.006 0.000 2.450 16 D HA -0.013 4.627 4.640 0.000 0.000 0.247 16 D C -0.001 176.303 176.300 0.007 0.000 1.162 16 D CA 0.441 54.446 54.000 0.008 0.000 0.879 16 D CB 0.539 41.345 40.800 0.011 0.000 1.163 16 D HN 0.479 nan 8.370 nan 0.000 0.472 17 E N 1.776 121.979 120.200 0.005 0.000 2.283 17 E HA 0.478 4.828 4.350 0.000 0.000 0.271 17 E C -0.449 176.154 176.600 0.004 0.000 1.031 17 E CA -0.807 55.594 56.400 0.001 0.000 0.868 17 E CB 1.204 30.899 29.700 -0.007 0.000 1.094 17 E HN 0.284 nan 8.360 nan 0.000 0.401 18 L N 1.767 122.990 121.223 -0.001 0.000 2.416 18 L HA 0.471 4.811 4.340 0.000 0.000 0.262 18 L C 0.106 176.955 176.870 -0.036 0.000 1.093 18 L CA -0.989 53.854 54.840 0.005 0.000 0.801 18 L CB 0.735 42.802 42.059 0.013 0.000 1.191 18 L HN 0.527 nan 8.230 nan 0.000 0.459 19 I N 0.088 120.629 120.570 -0.049 0.000 2.441 19 I HA 0.263 4.433 4.170 0.000 0.000 0.295 19 I C -0.344 175.538 176.117 -0.392 0.000 0.994 19 I CA -0.277 60.877 61.300 -0.243 0.000 1.144 19 I CB 1.939 39.764 38.000 -0.290 0.000 1.314 19 I HN 0.490 nan 8.210 nan 0.000 0.445 20 S N 5.667 121.088 115.700 -0.464 0.000 2.457 20 S HA 0.594 5.064 4.470 0.000 0.000 0.289 20 S C -0.722 173.556 174.600 -0.536 0.000 1.163 20 S CA -0.379 57.616 58.200 -0.341 0.000 1.078 20 S CB 0.304 63.401 63.200 -0.172 0.000 0.987 20 S HN 0.255 nan 8.310 nan 0.000 0.482 21 F N 1.513 121.463 119.950 -0.000 0.000 2.507 21 F HA 0.638 5.165 4.527 -0.000 0.000 0.325 21 F C 0.636 176.436 175.800 -0.000 0.000 1.116 21 F CA -0.792 57.208 58.000 -0.000 0.000 0.930 21 F CB 1.570 40.570 39.000 -0.000 0.000 1.146 21 F HN 0.491 nan 8.300 nan 0.000 0.447 22 K N 1.405 121.905 120.400 0.165 0.000 3.301 22 K HA 0.187 4.507 4.320 0.000 0.000 0.170 22 K C -0.835 175.812 176.600 0.079 0.000 1.061 22 K CA -0.533 55.811 56.287 0.095 0.000 0.807 22 K CB 0.179 32.709 32.500 0.050 0.000 0.889 22 K HN 0.670 nan 8.250 nan 0.000 0.564 23 D N 1.195 121.649 120.400 0.090 0.000 2.470 23 D HA 0.012 4.652 4.640 0.000 0.000 0.226 23 D C 0.607 176.929 176.300 0.037 0.000 1.196 23 D CA 0.094 54.130 54.000 0.060 0.000 0.979 23 D CB 0.807 41.639 40.800 0.053 0.000 1.059 23 D HN 0.629 nan 8.370 nan 0.000 0.515 24 E N 2.115 122.333 120.200 0.031 0.000 2.204 24 E HA 0.040 4.390 4.350 0.000 0.000 0.194 24 E C 0.879 177.488 176.600 0.015 0.000 0.989 24 E CA 0.561 56.974 56.400 0.021 0.000 0.824 24 E CB 0.163 29.874 29.700 0.018 0.000 0.756 24 E HN 0.739 nan 8.360 nan 0.000 0.477 41 L N -0.012 121.211 121.223 -0.000 0.000 2.590 41 L HA 0.430 4.770 4.340 0.000 0.000 0.227 41 L C 2.456 179.326 176.870 -0.000 0.000 1.099 41 L CA 0.569 55.408 54.840 -0.000 0.000 0.872 41 L CB 0.129 42.188 42.059 -0.000 0.000 1.088 41 L HN 0.269 nan 8.230 nan 0.000 0.479 42 A N 0.734 123.553 122.820 -0.000 0.000 1.908 42 A HA -0.247 4.073 4.320 0.000 0.000 0.218 42 A C 1.693 179.277 177.584 -0.000 0.000 1.181 42 A CA 2.283 54.320 52.037 -0.000 0.000 0.627 42 A CB -0.464 18.536 19.000 -0.000 0.000 0.818 42 A HN 0.372 nan 8.150 nan 0.000 0.445 43 D N -1.187 119.213 120.400 -0.000 0.000 2.323 43 D HA 0.063 4.703 4.640 0.000 0.000 0.209 43 D C 1.679 177.979 176.300 -0.000 0.000 0.973 43 D CA 0.603 54.602 54.000 -0.000 0.000 0.874 43 D CB 0.178 40.977 40.800 -0.000 0.000 0.930 43 D HN 0.240 nan 8.370 nan 0.000 0.521 44 V N 0.721 120.634 119.914 -0.000 0.000 2.407 44 V HA -0.149 3.971 4.120 0.000 0.000 0.245 44 V C 2.071 178.165 176.094 -0.000 0.000 1.041 44 V CA 1.339 63.639 62.300 -0.000 0.000 1.040 44 V CB -0.211 31.611 31.823 -0.001 0.000 0.671 44 V HN 0.149 nan 8.190 nan 0.000 0.455 45 K N 1.035 121.435 120.400 -0.000 0.000 2.062 45 K HA -0.111 4.209 4.320 0.000 0.000 0.205 45 K C 2.402 179.002 176.600 -0.000 0.000 1.051 45 K CA 1.635 57.922 56.287 -0.000 0.000 0.941 45 K CB -0.362 32.138 32.500 -0.000 0.000 0.719 45 K HN 0.606 nan 8.250 nan 0.000 0.440 46 S N 1.141 116.840 115.700 -0.000 0.000 2.382 46 S HA -0.138 4.332 4.470 0.000 0.000 0.228 46 S C 2.069 176.669 174.600 -0.000 0.000 1.027 46 S CA 1.516 59.716 58.200 -0.000 0.000 0.991 46 S CB -0.379 62.821 63.200 -0.000 0.000 0.823 46 S HN 0.302 nan 8.310 nan 0.000 0.469 47 S N 0.517 116.217 115.700 -0.000 0.000 2.593 47 S HA 0.237 4.707 4.470 0.000 0.000 0.217 47 S C 1.447 176.047 174.600 -0.000 0.000 0.966 47 S CA 0.067 58.267 58.200 -0.000 0.000 0.914 47 S CB -0.178 63.022 63.200 -0.000 0.000 0.776 47 S HN 0.376 nan 8.310 nan 0.000 0.523 48 L N 1.764 122.987 121.223 -0.000 0.000 2.354 48 L HA 0.309 4.649 4.340 0.000 0.000 0.212 48 L C 2.138 179.008 176.870 -0.000 0.000 1.091 48 L CA 0.977 55.816 54.840 -0.000 0.000 0.828 48 L CB 0.102 42.161 42.059 -0.000 0.000 0.973 48 L HN 0.350 nan 8.230 nan 0.000 0.461 49 V N -3.325 116.589 119.914 -0.000 0.000 2.581 49 V HA 0.340 4.460 4.120 0.000 0.000 0.240 49 V C 1.325 177.419 176.094 -0.000 0.000 1.054 49 V CA 0.709 63.009 62.300 -0.000 0.000 1.076 49 V CB -1.882 29.941 31.823 -0.000 0.000 0.748 49 V HN 0.420 nan 8.190 nan 0.000 0.474 50 N N 0.000 118.700 118.700 -0.000 0.000 0.000 50 N HA 0.000 4.740 4.740 0.000 0.000 0.000 50 N CA 0.000 53.050 53.050 -0.000 0.000 0.000 50 N CB 0.000 38.487 38.487 -0.000 0.000 0.000 50 N HN 0.000 nan 8.380 nan 0.000 0.000