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 1zij_1_C DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKXYHLE NEVARLKKLV GER 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 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.299 176.300 -0.001 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 2 M N 2.442 122.041 119.600 -0.001 0.000 2.506 2 M HA 0.221 4.702 4.480 0.002 0.000 0.260 2 M C 1.836 178.134 176.300 -0.002 0.000 1.104 2 M CA 1.197 56.496 55.300 -0.002 0.000 1.112 2 M CB -0.399 32.200 32.600 -0.002 0.000 1.401 2 M HN 0.192 nan 8.290 nan 0.000 0.473 3 K N -0.256 120.142 120.400 -0.002 0.000 2.288 3 K HA -0.137 4.184 4.320 0.002 0.000 0.201 3 K C 1.937 178.535 176.600 -0.002 0.000 1.048 3 K CA 0.910 57.195 56.287 -0.003 0.000 0.956 3 K CB 0.170 32.669 32.500 -0.003 0.000 0.746 3 K HN 0.403 nan 8.250 nan 0.000 0.461 4 Q N 0.748 120.547 119.800 -0.001 0.000 1.916 4 Q HA -0.111 4.230 4.340 0.002 0.000 0.203 4 Q C 2.186 178.186 176.000 -0.001 0.000 0.983 4 Q CA 1.287 57.090 55.803 -0.000 0.000 0.846 4 Q CB -0.109 28.630 28.738 0.000 0.000 0.909 4 Q HN 0.322 nan 8.270 nan 0.000 0.427 5 L N 0.709 121.932 121.223 -0.001 0.000 2.051 5 L HA -0.231 4.110 4.340 0.002 0.000 0.214 5 L C 2.247 179.116 176.870 -0.002 0.000 1.076 5 L CA 1.562 56.402 54.840 -0.001 0.000 0.758 5 L CB -0.662 41.396 42.059 -0.000 0.000 0.890 5 L HN 0.453 nan 8.230 nan 0.000 0.433 6 E N -0.489 119.710 120.200 -0.003 0.000 2.515 6 E HA -0.188 4.163 4.350 0.002 0.000 0.201 6 E C 1.371 177.968 176.600 -0.005 0.000 1.071 6 E CA 0.433 56.830 56.400 -0.005 0.000 0.880 6 E CB 0.211 29.907 29.700 -0.006 0.000 0.828 6 E HN 0.413 nan 8.360 nan 0.000 0.540 7 D N -0.687 119.711 120.400 -0.003 0.000 2.394 7 D HA -0.015 4.626 4.640 0.002 0.000 0.226 7 D C 1.418 177.718 176.300 -0.000 0.000 0.990 7 D CA 0.421 54.419 54.000 -0.002 0.000 0.902 7 D CB 0.317 41.117 40.800 -0.001 0.000 1.038 7 D HN -0.054 nan 8.370 nan 0.000 0.499 8 K N 0.442 120.842 120.400 0.001 0.000 2.418 8 K HA 0.054 4.376 4.320 0.002 0.000 0.195 8 K C 1.544 178.146 176.600 0.002 0.000 1.035 8 K CA 0.247 56.536 56.287 0.003 0.000 1.003 8 K CB 0.387 32.889 32.500 0.004 0.000 0.793 8 K HN -0.111 nan 8.250 nan 0.000 0.494 9 V N 0.698 120.612 119.914 -0.000 0.000 3.174 9 V HA -0.052 4.069 4.120 0.002 0.000 0.254 9 V C 2.018 178.110 176.094 -0.004 0.000 1.120 9 V CA 1.136 63.436 62.300 -0.001 0.000 1.114 9 V CB 0.257 32.079 31.823 -0.003 0.000 0.756 9 V HN 0.424 nan 8.190 nan 0.000 0.467 10 E N 0.930 121.126 120.200 -0.006 0.000 2.216 10 E HA -0.215 4.136 4.350 0.002 0.000 0.192 10 E C 1.736 178.331 176.600 -0.008 0.000 0.988 10 E CA 1.306 57.699 56.400 -0.011 0.000 0.834 10 E CB 0.114 29.806 29.700 -0.014 0.000 0.772 10 E HN 0.745 nan 8.360 nan 0.000 0.479 11 E N 0.722 120.923 120.200 0.002 0.000 2.112 11 E HA -0.047 4.304 4.350 0.002 0.000 0.190 11 E C 2.324 178.933 176.600 0.014 0.000 0.979 11 E CA 0.664 57.070 56.400 0.010 0.000 0.814 11 E CB -0.005 29.704 29.700 0.015 0.000 0.762 11 E HN 0.246 nan 8.360 nan 0.000 0.460 12 L N 0.691 121.920 121.223 0.011 0.000 2.093 12 L HA -0.162 4.179 4.340 0.002 0.000 0.208 12 L C 2.332 179.211 176.870 0.014 0.000 1.085 12 L CA 0.824 55.672 54.840 0.014 0.000 0.755 12 L CB -0.270 41.795 42.059 0.010 0.000 0.904 12 L HN 0.174 nan 8.230 nan 0.000 0.435 13 L N -1.280 119.945 121.223 0.004 0.000 2.093 13 L HA -0.188 4.153 4.340 0.002 0.000 0.208 13 L C 2.800 179.674 176.870 0.007 0.000 1.085 13 L CA 1.196 56.037 54.840 0.001 0.000 0.755 13 L CB -0.412 41.634 42.059 -0.022 0.000 0.904 13 L HN 0.210 nan 8.230 nan 0.000 0.435 14 S N -0.670 115.023 115.700 -0.012 0.000 2.387 14 S HA -0.072 4.400 4.470 0.002 0.000 0.226 14 S C 1.188 175.784 174.600 -0.006 0.000 1.026 14 S CA 0.647 58.828 58.200 -0.031 0.000 0.972 14 S CB 0.094 63.275 63.200 -0.032 0.000 0.814 14 S HN 0.203 nan 8.310 nan 0.000 0.477 18 H N 1.657 120.577 119.070 -0.249 0.000 2.357 18 H HA 0.013 4.570 4.556 0.002 0.000 0.301 18 H C 2.233 177.445 175.328 -0.194 0.000 1.082 18 H CA 2.104 57.976 56.048 -0.293 0.000 1.342 18 H CB -0.308 29.401 29.762 -0.088 0.000 1.389 18 H HN 0.410 nan 8.280 nan 0.000 0.511 19 L N 0.544 121.779 121.223 0.020 0.000 2.042 19 L HA -0.190 4.151 4.340 0.002 0.000 0.210 19 L C 2.440 179.288 176.870 -0.037 0.000 1.076 19 L CA 1.310 56.148 54.840 -0.002 0.000 0.749 19 L CB -0.234 41.831 42.059 0.010 0.000 0.893 19 L HN 0.305 nan 8.230 nan 0.000 0.432 20 E N -0.348 119.815 120.200 -0.062 0.000 2.077 20 E HA -0.200 4.151 4.350 0.002 0.000 0.193 20 E C 1.928 178.480 176.600 -0.081 0.000 0.989 20 E CA 1.089 57.453 56.400 -0.060 0.000 0.800 20 E CB -0.002 29.672 29.700 -0.045 0.000 0.746 20 E HN 0.464 nan 8.360 nan 0.000 0.452 21 N N 0.963 119.575 118.700 -0.147 0.000 2.069 21 N HA -0.167 4.574 4.740 0.002 0.000 0.191 21 N C 1.635 177.097 175.510 -0.080 0.000 1.031 21 N CA 0.998 53.967 53.050 -0.135 0.000 0.852 21 N CB -0.229 38.125 38.487 -0.221 0.000 1.018 21 N HN 0.208 nan 8.380 nan 0.000 0.423 22 E N 0.593 120.751 120.200 -0.070 0.000 2.051 22 E HA -0.093 4.258 4.350 0.002 0.000 0.192 22 E C 2.112 178.691 176.600 -0.035 0.000 0.991 22 E CA 0.742 57.113 56.400 -0.049 0.000 0.799 22 E CB -0.410 29.266 29.700 -0.041 0.000 0.748 22 E HN 0.112 nan 8.360 nan 0.000 0.449 23 V N 1.641 121.536 119.914 -0.032 0.000 2.407 23 V HA -0.257 3.865 4.120 0.002 0.000 0.248 23 V C 2.408 178.489 176.094 -0.021 0.000 1.055 23 V CA 1.766 64.052 62.300 -0.022 0.000 1.049 23 V CB -0.741 31.071 31.823 -0.018 0.000 0.662 23 V HN 0.264 nan 8.190 nan 0.000 0.455 24 A N -0.176 122.629 122.820 -0.026 0.000 1.898 24 A HA -0.214 4.107 4.320 0.002 0.000 0.216 24 A C 2.405 179.978 177.584 -0.019 0.000 1.181 24 A CA 1.804 53.828 52.037 -0.020 0.000 0.620 24 A CB -0.542 18.445 19.000 -0.021 0.000 0.819 24 A HN 0.467 nan 8.150 nan 0.000 0.442 25 R N -0.293 120.192 120.500 -0.024 0.000 2.080 25 R HA -0.121 4.220 4.340 0.002 0.000 0.236 25 R C 2.070 178.360 176.300 -0.017 0.000 1.137 25 R CA 1.793 57.880 56.100 -0.021 0.000 0.943 25 R CB -0.474 29.811 30.300 -0.026 0.000 0.846 25 R HN 0.519 nan 8.270 nan 0.000 0.431 26 L N 0.716 121.928 121.223 -0.018 0.000 2.012 26 L HA -0.221 4.120 4.340 0.002 0.000 0.210 26 L C 2.618 179.481 176.870 -0.011 0.000 1.073 26 L CA 1.508 56.339 54.840 -0.014 0.000 0.748 26 L CB -0.472 41.579 42.059 -0.014 0.000 0.891 26 L HN 0.180 nan 8.230 nan 0.000 0.431 27 K N 0.567 120.961 120.400 -0.011 0.000 2.089 27 K HA -0.235 4.086 4.320 0.002 0.000 0.210 27 K C 2.041 178.637 176.600 -0.007 0.000 1.048 27 K CA 1.693 57.975 56.287 -0.008 0.000 0.926 27 K CB -0.105 32.390 32.500 -0.008 0.000 0.714 27 K HN 0.140 nan 8.250 nan 0.000 0.448 28 K N -0.329 120.067 120.400 -0.008 0.000 2.025 28 K HA -0.040 4.281 4.320 0.002 0.000 0.207 28 K C 2.134 178.730 176.600 -0.006 0.000 1.049 28 K CA 1.404 57.687 56.287 -0.006 0.000 0.933 28 K CB -0.169 32.327 32.500 -0.007 0.000 0.714 28 K HN 0.112 nan 8.250 nan 0.000 0.438 29 L N 0.549 121.768 121.223 -0.008 0.000 1.994 29 L HA -0.192 4.149 4.340 0.002 0.000 0.208 29 L C 2.391 179.257 176.870 -0.006 0.000 1.071 29 L CA 0.914 55.749 54.840 -0.007 0.000 0.745 29 L CB -0.627 41.426 42.059 -0.009 0.000 0.892 29 L HN 0.008 nan 8.230 nan 0.000 0.431 30 V N 0.091 120.001 119.914 -0.007 0.000 2.235 30 V HA -0.181 3.940 4.120 0.002 0.000 0.244 30 V C 1.111 177.203 176.094 -0.005 0.000 1.036 30 V CA 1.640 63.937 62.300 -0.006 0.000 1.001 30 V CB -1.344 30.476 31.823 -0.006 0.000 0.643 30 V HN 0.699 nan 8.190 nan 0.000 0.463 31 G N -0.866 107.931 108.800 -0.004 0.000 3.284 31 G HA2 0.343 4.305 3.960 0.002 0.000 0.665 31 G HA3 0.343 4.305 3.960 0.002 0.000 0.665 31 G C -0.421 174.477 174.900 -0.003 0.000 0.894 31 G CA 0.816 45.914 45.100 -0.003 0.000 0.838 31 G HN 1.415 nan 8.290 nan 0.000 0.501 32 E N 1.607 121.805 120.200 -0.003 0.000 0.517 32 E HA 0.628 4.979 4.350 0.002 0.000 0.139 32 E C 0.711 177.309 176.600 -0.002 0.000 2.485 32 E CA 0.505 56.904 56.400 -0.002 0.000 1.466 32 E CB -0.372 nan 29.700 nan 0.000 0.609 32 E HN 1.622 nan 8.360 nan 0.000 0.882 33 R N 0.000 120.499 120.500 -0.002 0.000 2.786 33 R HA 0.000 4.341 4.340 0.002 0.000 0.208 33 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 33 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 33 R HN 0.000 nan 8.270 nan 0.000 0.535