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 2hy6_1_G DATA FIRST_RESID 3 DATA SEQUENCE VKQLADAVEE LASANYHLAN AVARLAKAVG 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.093 176.094 -0.001 0.000 1.182 3 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 3 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 4 K N 1.007 121.407 120.400 -0.001 0.000 2.057 4 K HA -0.207 4.124 4.320 0.019 0.000 0.207 4 K C 2.018 178.618 176.600 -0.000 0.000 1.049 4 K CA 2.402 58.688 56.287 -0.001 0.000 0.931 4 K CB -0.035 32.464 32.500 -0.001 0.000 0.714 4 K HN 0.731 nan 8.250 nan 0.000 0.440 5 Q N 0.377 120.177 119.800 0.000 0.000 2.050 5 Q HA -0.185 4.167 4.340 0.019 0.000 0.202 5 Q C 2.186 178.187 176.000 0.002 0.000 0.980 5 Q CA 1.433 57.236 55.803 0.001 0.000 0.840 5 Q CB -0.107 28.632 28.738 0.002 0.000 0.898 5 Q HN 0.321 nan 8.270 nan 0.000 0.424 6 L N 0.634 121.857 121.223 0.001 0.000 2.017 6 L HA -0.112 4.240 4.340 0.019 0.000 0.208 6 L C 2.218 179.089 176.870 0.001 0.000 1.073 6 L CA 2.307 57.148 54.840 0.002 0.000 0.745 6 L CB -0.924 41.136 42.059 0.001 0.000 0.894 6 L HN 0.262 nan 8.230 nan 0.000 0.432 7 A N -0.942 121.877 122.820 -0.000 0.000 1.933 7 A HA -0.284 4.047 4.320 0.019 0.000 0.218 7 A C 2.086 179.669 177.584 -0.002 0.000 1.175 7 A CA 1.906 53.941 52.037 -0.002 0.000 0.628 7 A CB -1.013 17.985 19.000 -0.003 0.000 0.814 7 A HN 0.595 nan 8.150 nan 0.000 0.444 8 D N -0.394 120.006 120.400 -0.001 0.000 2.117 8 D HA -0.013 4.638 4.640 0.019 0.000 0.197 8 D C 2.032 178.334 176.300 0.003 0.000 0.987 8 D CA 1.504 55.504 54.000 0.000 0.000 0.829 8 D CB -0.174 40.627 40.800 0.002 0.000 0.961 8 D HN 0.340 nan 8.370 nan 0.000 0.460 9 A N -0.207 122.616 122.820 0.005 0.000 1.902 9 A HA -0.108 4.224 4.320 0.019 0.000 0.217 9 A C 2.461 180.050 177.584 0.008 0.000 1.181 9 A CA 1.499 53.541 52.037 0.008 0.000 0.623 9 A CB -0.791 18.213 19.000 0.007 0.000 0.818 9 A HN 0.216 nan 8.150 nan 0.000 0.443 10 V N 0.381 120.297 119.914 0.005 0.000 2.343 10 V HA -0.214 3.918 4.120 0.019 0.000 0.247 10 V C 2.510 178.605 176.094 0.002 0.000 1.051 10 V CA 2.026 64.329 62.300 0.004 0.000 1.036 10 V CB -0.725 31.099 31.823 0.001 0.000 0.654 10 V HN 0.531 nan 8.190 nan 0.000 0.451 11 E N 0.137 120.335 120.200 -0.002 0.000 2.085 11 E HA -0.238 4.124 4.350 0.019 0.000 0.194 11 E C 2.203 178.803 176.600 -0.000 0.000 0.994 11 E CA 1.344 57.739 56.400 -0.008 0.000 0.801 11 E CB -0.193 29.500 29.700 -0.011 0.000 0.743 11 E HN 0.702 nan 8.360 nan 0.000 0.453 12 E N 0.450 120.657 120.200 0.011 0.000 2.106 12 E HA -0.162 4.199 4.350 0.019 0.000 0.192 12 E C 2.175 178.796 176.600 0.035 0.000 0.984 12 E CA 0.437 56.853 56.400 0.026 0.000 0.806 12 E CB -0.117 29.599 29.700 0.027 0.000 0.750 12 E HN 0.052 nan 8.360 nan 0.000 0.458 13 L N 1.102 122.340 121.223 0.025 0.000 2.083 13 L HA -0.112 4.240 4.340 0.019 0.000 0.209 13 L C 2.214 179.101 176.870 0.029 0.000 1.083 13 L CA 1.859 56.716 54.840 0.029 0.000 0.752 13 L CB -0.614 41.457 42.059 0.020 0.000 0.899 13 L HN 0.006 nan 8.230 nan 0.000 0.433 14 A N -1.455 121.374 122.820 0.014 0.000 1.883 14 A HA -0.209 4.122 4.320 0.019 0.000 0.217 14 A C 2.399 179.987 177.584 0.008 0.000 1.186 14 A CA 2.073 54.113 52.037 0.006 0.000 0.624 14 A CB -1.034 17.956 19.000 -0.017 0.000 0.822 14 A HN 0.516 nan 8.150 nan 0.000 0.444 15 S N -0.164 115.534 115.700 -0.004 0.000 2.359 15 S HA -0.099 4.383 4.470 0.019 0.000 0.224 15 S C 2.315 176.954 174.600 0.065 0.000 1.035 15 S CA 1.336 59.527 58.200 -0.015 0.000 1.018 15 S CB -0.528 62.693 63.200 0.035 0.000 0.876 15 S HN 0.821 nan 8.310 nan 0.000 0.448 16 A N 1.896 124.791 122.820 0.125 0.000 1.902 16 A HA -0.158 4.174 4.320 0.019 0.000 0.217 16 A C 1.871 179.527 177.584 0.120 0.000 1.181 16 A CA 1.838 53.976 52.037 0.169 0.000 0.623 16 A CB -0.850 18.218 19.000 0.113 0.000 0.818 16 A HN 0.599 nan 8.150 nan 0.000 0.443 17 N N -2.030 116.716 118.700 0.076 0.000 2.244 17 N HA -0.145 4.607 4.740 0.019 0.000 0.183 17 N C 1.599 177.144 175.510 0.057 0.000 1.016 17 N CA 1.352 54.436 53.050 0.057 0.000 0.866 17 N CB -0.346 38.166 38.487 0.043 0.000 0.980 17 N HN 0.692 nan 8.380 nan 0.000 0.430 18 Y N 0.947 121.187 120.300 -0.101 0.000 2.145 18 Y HA -0.255 4.303 4.550 0.014 0.000 0.286 18 Y C 1.932 177.748 175.900 -0.139 0.000 1.145 18 Y CA 1.813 59.819 58.100 -0.158 0.000 1.148 18 Y CB -0.342 37.959 38.460 -0.264 0.000 0.981 18 Y HN 0.217 nan 8.280 nan 0.000 0.507 19 H N -0.906 118.151 119.070 -0.021 0.000 2.353 19 H HA -0.156 4.404 4.556 0.005 0.000 0.300 19 H C 2.014 177.270 175.328 -0.120 0.000 1.090 19 H CA 1.289 57.255 56.048 -0.136 0.000 1.327 19 H CB -0.188 29.578 29.762 0.007 0.000 1.383 19 H HN 0.370 nan 8.280 nan 0.000 0.508 20 L N 0.930 122.186 121.223 0.055 0.000 2.012 20 L HA -0.148 4.204 4.340 0.019 0.000 0.210 20 L C 2.414 179.265 176.870 -0.030 0.000 1.073 20 L CA 1.806 56.655 54.840 0.015 0.000 0.748 20 L CB -0.905 41.169 42.059 0.025 0.000 0.891 20 L HN 0.259 nan 8.230 nan 0.000 0.431 21 A N -0.425 122.360 122.820 -0.059 0.000 1.908 21 A HA -0.233 4.099 4.320 0.019 0.000 0.218 21 A C 2.076 179.596 177.584 -0.107 0.000 1.181 21 A CA 1.939 53.933 52.037 -0.073 0.000 0.627 21 A CB -0.807 18.151 19.000 -0.070 0.000 0.818 21 A HN 0.628 nan 8.150 nan 0.000 0.445 22 N N 0.480 119.066 118.700 -0.189 0.000 2.166 22 N HA -0.093 4.658 4.740 0.019 0.000 0.186 22 N C 1.880 177.335 175.510 -0.092 0.000 1.019 22 N CA 1.541 54.484 53.050 -0.177 0.000 0.856 22 N CB -0.629 37.686 38.487 -0.287 0.000 0.993 22 N HN 0.479 nan 8.380 nan 0.000 0.426 23 A N 0.827 123.607 122.820 -0.066 0.000 1.902 23 A HA -0.072 4.260 4.320 0.019 0.000 0.217 23 A C 2.507 180.072 177.584 -0.031 0.000 1.181 23 A CA 1.265 53.280 52.037 -0.037 0.000 0.623 23 A CB -0.738 18.249 19.000 -0.022 0.000 0.818 23 A HN 0.108 nan 8.150 nan 0.000 0.443 24 V N -0.222 119.673 119.914 -0.031 0.000 2.427 24 V HA -0.215 3.916 4.120 0.019 0.000 0.248 24 V C 3.029 179.108 176.094 -0.025 0.000 1.051 24 V CA 1.811 64.097 62.300 -0.023 0.000 1.048 24 V CB -1.153 30.658 31.823 -0.020 0.000 0.666 24 V HN 0.613 nan 8.190 nan 0.000 0.456 25 A N -0.003 122.797 122.820 -0.034 0.000 1.902 25 A HA -0.213 4.119 4.320 0.019 0.000 0.217 25 A C 2.380 179.949 177.584 -0.025 0.000 1.181 25 A CA 1.692 53.711 52.037 -0.030 0.000 0.623 25 A CB -0.468 18.509 19.000 -0.039 0.000 0.818 25 A HN 0.499 nan 8.150 nan 0.000 0.443 26 R N -1.230 119.253 120.500 -0.029 0.000 2.096 26 R HA -0.102 4.249 4.340 0.019 0.000 0.235 26 R C 2.088 178.378 176.300 -0.016 0.000 1.127 26 R CA 1.374 57.461 56.100 -0.022 0.000 0.968 26 R CB -0.543 29.742 30.300 -0.023 0.000 0.861 26 R HN 0.483 nan 8.270 nan 0.000 0.440 27 L N 0.854 122.067 121.223 -0.016 0.000 2.046 27 L HA -0.085 4.267 4.340 0.019 0.000 0.208 27 L C 2.258 179.121 176.870 -0.011 0.000 1.077 27 L CA 1.900 56.733 54.840 -0.012 0.000 0.747 27 L CB -0.688 41.364 42.059 -0.012 0.000 0.896 27 L HN 0.119 nan 8.230 nan 0.000 0.432 28 A N -0.694 122.119 122.820 -0.012 0.000 1.908 28 A HA -0.257 4.074 4.320 0.019 0.000 0.218 28 A C 2.358 179.937 177.584 -0.008 0.000 1.181 28 A CA 2.061 54.092 52.037 -0.009 0.000 0.627 28 A CB -0.522 18.472 19.000 -0.010 0.000 0.818 28 A HN 0.512 nan 8.150 nan 0.000 0.445 29 K N -0.487 119.907 120.400 -0.009 0.000 2.057 29 K HA -0.028 4.303 4.320 0.019 0.000 0.206 29 K C 2.329 178.925 176.600 -0.007 0.000 1.050 29 K CA 1.063 57.345 56.287 -0.008 0.000 0.935 29 K CB -0.306 32.189 32.500 -0.009 0.000 0.715 29 K HN 0.446 nan 8.250 nan 0.000 0.439 30 A N 0.913 123.729 122.820 -0.007 0.000 1.902 30 A HA -0.123 4.209 4.320 0.019 0.000 0.217 30 A C 2.334 179.914 177.584 -0.005 0.000 1.181 30 A CA 1.401 53.434 52.037 -0.006 0.000 0.623 30 A CB -0.639 18.357 19.000 -0.007 0.000 0.818 30 A HN 0.073 nan 8.150 nan 0.000 0.443 31 V N 0.163 120.074 119.914 -0.006 0.000 2.407 31 V HA -0.072 4.060 4.120 0.019 0.000 0.248 31 V C 1.976 178.067 176.094 -0.004 0.000 1.055 31 V CA 1.053 63.350 62.300 -0.005 0.000 1.049 31 V CB -1.556 30.265 31.823 -0.005 0.000 0.662 31 V HN 0.612 nan 8.190 nan 0.000 0.455 32 G N 0.000 108.797 108.800 -0.004 0.000 5.446 32 G HA2 0.000 3.972 3.960 0.019 0.000 0.244 32 G HA3 0.000 3.972 3.960 0.019 0.000 0.244 32 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 32 G HN 0.000 nan 8.290 nan 0.000 0.925