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 1ejq_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKKKDEGSY DLGKKPIYKK APTNEFYA 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 4.345 4.340 0.009 0.000 0.208 1 R C 0.000 176.304 176.300 0.006 0.000 0.893 1 R CA 0.000 56.104 56.100 0.007 0.000 0.921 1 R CB 0.000 30.305 30.300 0.008 0.000 0.687 2 M N 2.293 121.897 119.600 0.007 0.000 1.945 2 M HA 0.112 4.595 4.480 0.005 0.000 0.152 2 M C -0.195 176.109 176.300 0.006 0.000 0.973 2 M CA -0.243 55.060 55.300 0.006 0.000 1.245 2 M CB 0.189 32.793 32.600 0.006 0.000 0.863 2 M HN 0.012 8.306 8.290 0.008 0.000 0.617 3 K N 1.295 121.699 120.400 0.006 0.000 2.393 3 K HA -0.155 4.169 4.320 0.006 0.000 0.264 3 K C -0.548 176.057 176.600 0.008 0.000 0.979 3 K CA 0.797 57.088 56.287 0.007 0.000 0.893 3 K CB 0.511 33.015 32.500 0.007 0.000 0.967 3 K HN 0.202 8.455 8.250 0.006 0.000 0.521 4 K N -0.209 120.197 120.400 0.009 0.000 2.466 4 K HA 0.162 4.490 4.320 0.012 0.000 0.277 4 K C -1.614 174.993 176.600 0.012 0.000 1.039 4 K CA -0.988 55.306 56.287 0.011 0.000 0.904 4 K CB 1.850 34.357 32.500 0.011 0.000 1.506 4 K HN -0.313 7.942 8.250 0.008 0.000 0.441 5 K N 1.354 121.763 120.400 0.015 0.000 2.767 5 K HA 0.116 4.445 4.320 0.015 0.000 0.286 5 K C -2.146 174.468 176.600 0.024 0.000 1.177 5 K CA 0.251 56.549 56.287 0.018 0.000 1.078 5 K CB 0.360 32.871 32.500 0.018 0.000 1.358 5 K HN 0.064 8.324 8.250 0.017 0.000 0.531 6 D N 1.176 121.590 120.400 0.022 0.000 2.938 6 D HA 0.143 4.808 4.640 0.042 0.000 0.369 6 D C -0.153 176.160 176.300 0.022 0.000 1.301 6 D CA -0.566 53.452 54.000 0.029 0.000 0.805 6 D CB 0.243 41.057 40.800 0.024 0.000 1.161 6 D HN -0.097 8.283 8.370 0.017 0.000 0.474 7 E N -1.189 119.025 120.200 0.023 0.000 2.463 7 E HA -0.022 4.326 4.350 -0.004 0.000 0.191 7 E C 0.280 176.885 176.600 0.007 0.000 1.083 7 E CA -0.410 55.995 56.400 0.009 0.000 0.872 7 E CB 0.325 30.033 29.700 0.012 0.000 0.966 7 E HN 0.123 8.500 8.360 0.029 0.000 0.491 8 G N 0.091 108.915 108.800 0.040 0.000 2.716 8 G HA2 0.195 4.151 3.960 -0.007 0.000 0.333 8 G HA3 0.195 4.296 3.960 0.236 0.000 0.333 8 G C -1.335 173.537 174.900 -0.047 0.000 1.168 8 G CA -0.731 44.410 45.100 0.068 0.000 1.064 8 G HN -0.335 7.887 8.290 0.056 0.101 0.479 9 S N 4.538 120.052 115.700 -0.310 0.000 2.510 9 S HA -0.053 4.339 4.470 -0.129 0.000 0.279 9 S C -0.845 173.358 174.600 -0.661 0.000 1.284 9 S CA 0.440 58.446 58.200 -0.323 0.000 1.059 9 S CB 0.664 63.700 63.200 -0.273 0.000 0.901 9 S HN 0.022 8.145 8.310 -0.312 0.000 0.491 10 Y N 5.587 125.889 120.300 0.003 0.000 3.054 10 Y HA 0.045 4.597 4.550 0.003 0.000 0.134 10 Y C -0.580 175.323 175.900 0.004 0.000 0.934 10 Y CA 0.743 58.845 58.100 0.003 0.000 1.895 10 Y CB 0.760 39.222 38.460 0.003 0.000 1.298 10 Y HN 0.414 8.714 8.280 0.033 0.000 0.239 11 D N 0.128 120.651 120.400 0.205 0.000 3.407 11 D HA 0.144 4.831 4.640 0.079 0.000 0.291 11 D C -1.143 175.203 176.300 0.077 0.000 1.309 11 D CA 0.888 54.951 54.000 0.104 0.000 0.747 11 D CB 0.303 41.158 40.800 0.091 0.000 1.343 11 D HN -0.248 8.275 8.370 0.256 0.000 0.631 12 L N 0.625 121.890 121.223 0.072 0.000 2.643 12 L HA 0.234 4.599 4.340 0.043 0.000 0.256 12 L C -2.083 174.812 176.870 0.042 0.000 0.931 12 L CA 0.149 55.021 54.840 0.053 0.000 0.895 12 L CB 1.701 43.796 42.059 0.060 0.000 1.430 12 L HN -0.668 7.606 8.230 0.074 0.000 0.419 13 G N 2.229 111.048 108.800 0.032 0.000 3.855 13 G HA2 0.086 4.060 3.960 0.024 0.000 0.212 13 G HA3 0.086 4.057 3.960 0.020 0.000 0.212 13 G C -0.987 173.926 174.900 0.021 0.000 1.544 13 G CA 0.593 45.707 45.100 0.024 0.000 0.913 13 G HN 0.135 8.443 8.290 0.031 0.000 0.691 14 K N 1.622 122.035 120.400 0.021 0.000 2.087 14 K HA 0.210 4.540 4.320 0.017 0.000 0.255 14 K C -1.007 175.608 176.600 0.024 0.000 0.988 14 K CA -0.216 56.083 56.287 0.020 0.000 0.915 14 K CB 0.896 33.407 32.500 0.019 0.000 1.043 14 K HN -0.205 8.058 8.250 0.022 0.000 0.457 15 K N 0.598 121.012 120.400 0.024 0.000 2.395 15 K HA 0.395 4.733 4.320 0.030 0.000 0.247 15 K C -1.896 174.725 176.600 0.036 0.000 0.973 15 K CA -2.329 53.975 56.287 0.029 0.000 0.828 15 K CB 0.517 33.033 32.500 0.026 0.000 1.272 15 K HN 0.086 8.349 8.250 0.021 0.000 0.439 16 P HA 0.183 4.645 4.420 0.070 0.000 0.274 16 P C -1.062 176.279 177.300 0.069 0.000 1.237 16 P CA -0.361 62.779 63.100 0.067 0.000 0.793 16 P CB 0.554 32.298 31.700 0.073 0.000 0.977 17 I N -4.941 115.682 120.570 0.088 0.000 2.860 17 I HA 0.149 4.359 4.170 0.067 0.000 0.297 17 I C -1.647 174.512 176.117 0.071 0.000 1.625 17 I CA -0.363 60.976 61.300 0.065 0.000 0.773 17 I CB -0.152 37.861 38.000 0.022 0.000 1.973 17 I HN -0.181 8.098 8.210 0.115 0.000 0.588 18 Y N 4.858 125.158 120.300 0.000 0.000 2.480 18 Y HA 0.012 4.551 4.550 -0.019 0.000 0.341 18 Y C -0.319 175.574 175.900 -0.013 0.000 1.031 18 Y CA 0.777 58.872 58.100 -0.009 0.000 1.295 18 Y CB 0.062 38.525 38.460 0.006 0.000 1.162 18 Y HN -0.151 8.288 8.280 0.266 0.000 0.523 19 K N 4.963 125.289 120.400 -0.123 0.000 2.393 19 K HA -0.015 4.309 4.320 0.007 0.000 0.257 19 K C -1.330 175.203 176.600 -0.112 0.000 1.657 19 K CA 0.036 56.294 56.287 -0.049 0.000 0.811 19 K CB 0.655 33.160 32.500 0.008 0.000 1.403 19 K HN 0.325 8.374 8.250 -0.335 0.000 0.424 20 K N 0.119 120.415 120.400 -0.172 0.000 2.331 20 K HA 0.712 4.965 4.320 -0.111 0.000 0.238 20 K C -2.004 174.530 176.600 -0.110 0.000 1.058 20 K CA -0.922 55.276 56.287 -0.148 0.000 0.871 20 K CB 2.331 34.704 32.500 -0.212 0.000 1.292 20 K HN 0.047 8.165 8.250 -0.220 0.000 0.470 21 A N 0.896 123.663 122.820 -0.087 0.000 3.214 21 A HA 0.300 4.582 4.320 -0.064 0.000 0.203 21 A C -2.100 175.453 177.584 -0.052 0.000 0.960 21 A CA -0.399 51.602 52.037 -0.060 0.000 1.113 21 A CB 0.012 18.990 19.000 -0.037 0.000 1.280 21 A HN 0.346 8.444 8.150 -0.087 0.000 0.573 22 P HA -0.043 4.351 4.420 -0.044 0.000 0.242 22 P C -0.667 176.610 177.300 -0.037 0.000 1.197 22 P CA 0.759 63.828 63.100 -0.052 0.000 0.765 22 P CB 0.712 32.373 31.700 -0.065 0.000 0.936 23 T N -1.753 112.781 114.554 -0.033 0.000 2.665 23 T HA -0.101 4.243 4.350 -0.010 0.000 0.275 23 T C -1.974 172.724 174.700 -0.004 0.000 1.755 23 T CA -0.345 61.746 62.100 -0.015 0.000 0.974 23 T CB 0.198 69.058 68.868 -0.013 0.000 2.069 23 T HN -0.658 7.467 8.240 -0.041 0.090 0.418 24 N N 0.096 118.804 118.700 0.013 0.000 2.672 24 N HA 0.234 4.993 4.740 0.032 0.000 0.295 24 N C -1.774 173.773 175.510 0.060 0.000 1.924 24 N CA 0.177 53.248 53.050 0.034 0.000 0.851 24 N CB 1.077 39.584 38.487 0.034 0.000 1.281 24 N HN -0.192 8.197 8.380 0.015 0.000 0.494 25 E N 0.148 120.384 120.200 0.060 0.000 2.393 25 E HA 0.247 4.681 4.350 0.139 0.000 0.273 25 E C -1.739 174.951 176.600 0.149 0.000 0.918 25 E CA -0.581 55.888 56.400 0.115 0.000 0.773 25 E CB 1.860 31.619 29.700 0.098 0.000 1.275 25 E HN -0.242 8.133 8.360 0.024 0.000 0.451 26 F N 3.288 123.295 119.950 0.095 0.000 2.499 26 F HA 0.379 4.990 4.527 0.139 0.000 0.333 26 F C -1.753 174.129 175.800 0.137 0.000 1.138 26 F CA -0.378 57.690 58.000 0.114 0.000 0.945 26 F CB 1.131 40.172 39.000 0.069 0.000 1.181 26 F HN 0.095 8.582 8.300 0.312 0.000 0.435 27 Y N 8.214 128.695 120.300 0.300 0.000 2.352 27 Y HA 0.225 4.903 4.550 0.212 0.000 0.339 27 Y C -1.977 174.086 175.900 0.272 0.000 0.992 27 Y CA -0.287 57.952 58.100 0.231 0.000 1.100 27 Y CB 1.631 40.157 38.460 0.109 0.000 1.192 27 Y HN 0.194 8.657 8.280 0.305 0.000 0.458 28 A N 0.000 122.816 122.820 -0.006 0.000 2.254 28 A HA 0.000 4.469 4.320 0.248 0.000 0.244 28 A CA 0.000 52.105 52.037 0.114 0.000 0.836 28 A CB 0.000 19.133 19.000 0.222 0.000 0.831 28 A HN 0.000 7.891 8.150 -0.432 0.000 0.486