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 1ejp_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 4.343 4.340 0.006 0.000 0.208 1 R C 0.000 176.303 176.300 0.005 0.000 0.893 1 R CA 0.000 56.103 56.100 0.006 0.000 0.921 1 R CB 0.000 30.304 30.300 0.007 0.000 0.687 2 M N 1.753 121.355 119.600 0.004 0.000 2.149 2 M HA 0.096 4.579 4.480 0.004 0.000 0.342 2 M C -0.575 175.727 176.300 0.004 0.000 1.068 2 M CA -0.117 55.185 55.300 0.004 0.000 0.991 2 M CB 0.517 33.119 32.600 0.003 0.000 1.596 2 M HN -0.415 7.878 8.290 0.004 0.000 0.439 3 K N 3.494 123.896 120.400 0.004 0.000 3.490 3 K HA -0.240 4.082 4.320 0.003 0.000 0.273 3 K C -0.935 175.667 176.600 0.003 0.000 0.916 3 K CA 1.102 57.391 56.287 0.003 0.000 0.718 3 K CB -1.265 31.237 32.500 0.003 0.000 1.477 3 K HN 0.597 8.850 8.250 0.004 0.000 0.452 4 K N -2.609 117.793 120.400 0.004 0.000 2.582 4 K HA 0.070 4.392 4.320 0.003 0.000 0.204 4 K C -0.103 176.500 176.600 0.004 0.000 1.221 4 K CA -0.717 55.572 56.287 0.004 0.000 1.048 4 K CB 0.874 33.377 32.500 0.004 0.000 1.011 4 K HN -0.183 8.069 8.250 0.004 0.000 0.597 5 K N 0.380 120.783 120.400 0.004 0.000 1.929 5 K HA -0.401 3.921 4.320 0.005 0.000 0.545 5 K C -1.484 175.119 176.600 0.005 0.000 1.695 5 K CA 1.846 58.136 56.287 0.004 0.000 1.020 5 K CB -0.236 32.266 32.500 0.003 0.000 1.614 5 K HN -0.351 7.901 8.250 0.004 0.000 0.730 6 D N -1.291 119.112 120.400 0.005 0.000 9.024 6 D HA -0.178 4.465 4.640 0.005 0.000 0.279 6 D C -0.696 175.609 176.300 0.008 0.000 2.512 6 D CA 1.050 55.053 54.000 0.006 0.000 2.322 6 D CB 0.466 41.269 40.800 0.005 0.000 0.967 6 D HN -0.084 8.289 8.370 0.004 0.000 0.684 7 E N 4.496 124.702 120.200 0.009 0.000 2.493 7 E HA 0.197 4.554 4.350 0.013 0.000 0.243 7 E C -1.121 175.488 176.600 0.016 0.000 0.875 7 E CA -0.985 55.423 56.400 0.013 0.000 0.872 7 E CB 1.445 31.153 29.700 0.014 0.000 1.476 7 E HN 0.067 8.432 8.360 0.008 0.000 0.394 8 G N -0.769 108.045 108.800 0.023 0.000 3.223 8 G HA2 0.101 4.076 3.960 0.025 0.000 0.198 8 G HA3 0.101 4.083 3.960 0.036 0.000 0.198 8 G C -0.714 174.208 174.900 0.036 0.000 1.980 8 G CA 0.151 45.269 45.100 0.030 0.000 0.828 8 G HN 0.060 8.365 8.290 0.024 0.000 0.680 9 S N -3.734 112.002 115.700 0.060 0.000 2.680 9 S HA 0.012 4.507 4.470 0.041 0.000 0.276 9 S C -1.456 173.240 174.600 0.160 0.000 1.189 9 S CA -0.292 57.948 58.200 0.066 0.000 0.909 9 S CB 0.381 63.601 63.200 0.034 0.000 1.227 9 S HN -0.379 7.974 8.310 0.072 0.000 0.501 10 Y N -0.512 119.788 120.300 0.001 0.000 3.187 10 Y HA -0.346 4.204 4.550 0.000 0.000 0.359 10 Y C -0.626 175.274 175.900 0.001 0.000 1.065 10 Y CA 1.364 59.465 58.100 0.001 0.000 1.245 10 Y CB -0.029 38.431 38.460 0.000 0.000 0.965 10 Y HN -0.030 8.262 8.280 0.020 0.000 0.597 11 D N -3.130 117.435 120.400 0.274 0.000 2.085 11 D HA -0.047 4.632 4.640 0.065 0.000 0.083 11 D C -0.601 175.678 176.300 -0.034 0.000 1.492 11 D CA 0.397 54.447 54.000 0.084 0.000 1.029 11 D CB 0.566 41.429 40.800 0.105 0.000 2.898 11 D HN 0.043 8.564 8.370 0.250 0.000 0.207 12 L N -1.572 119.623 121.223 -0.047 0.000 5.886 12 L HA -0.269 4.034 4.340 -0.063 0.000 0.258 12 L C 0.639 177.472 176.870 -0.062 0.000 1.210 12 L CA 0.507 55.287 54.840 -0.100 0.000 1.438 12 L CB -0.605 41.301 42.059 -0.255 0.000 2.185 12 L HN -0.398 7.853 8.230 0.035 0.000 0.893 13 G N -1.264 107.498 108.800 -0.062 0.000 2.710 13 G HA2 0.092 4.035 3.960 -0.027 0.000 0.215 13 G HA3 0.092 4.036 3.960 -0.027 0.000 0.215 13 G C -0.932 173.942 174.900 -0.043 0.000 1.345 13 G CA 0.464 45.541 45.100 -0.037 0.000 0.812 13 G HN 0.296 8.540 8.290 -0.076 0.000 0.606 14 K N -1.911 118.462 120.400 -0.045 0.000 2.936 14 K HA 0.075 4.365 4.320 -0.050 0.000 0.295 14 K C -1.074 175.503 176.600 -0.039 0.000 2.816 14 K CA -0.395 55.868 56.287 -0.041 0.000 1.509 14 K CB 0.211 32.697 32.500 -0.024 0.000 3.074 14 K HN -0.441 7.784 8.250 -0.043 0.000 0.344 15 K N 2.842 123.229 120.400 -0.023 0.000 2.443 15 K HA 0.426 4.730 4.320 -0.026 0.000 0.252 15 K C -2.727 173.871 176.600 -0.003 0.000 0.933 15 K CA -2.204 54.073 56.287 -0.017 0.000 0.792 15 K CB 1.840 34.334 32.500 -0.010 0.000 1.185 15 K HN 0.003 8.244 8.250 -0.015 0.000 0.425 16 P HA 0.171 4.605 4.420 0.022 0.000 0.274 16 P C -1.008 176.316 177.300 0.040 0.000 1.291 16 P CA 0.026 63.134 63.100 0.012 0.000 0.815 16 P CB -0.213 31.479 31.700 -0.013 0.000 0.897 17 I N 4.895 125.509 120.570 0.073 0.000 3.502 17 I HA 0.157 4.379 4.170 0.088 0.000 0.302 17 I C -0.327 175.936 176.117 0.244 0.000 1.170 17 I CA -0.587 60.778 61.300 0.107 0.000 0.953 17 I CB 1.100 39.140 38.000 0.068 0.000 1.475 17 I HN 0.170 8.419 8.210 0.064 0.000 0.657 18 Y N 0.467 120.764 120.300 -0.005 0.000 2.719 18 Y HA 0.085 4.633 4.550 -0.004 0.000 0.272 18 Y C -1.805 174.094 175.900 -0.003 0.000 1.057 18 Y CA -0.179 57.918 58.100 -0.004 0.000 1.319 18 Y CB 0.432 38.889 38.460 -0.004 0.000 1.135 18 Y HN -0.149 8.227 8.280 0.161 0.000 0.533 19 K N 2.529 122.868 120.400 -0.101 0.000 2.435 19 K HA 0.436 4.702 4.320 -0.089 0.000 0.251 19 K C -1.573 174.946 176.600 -0.135 0.000 0.954 19 K CA -0.500 55.730 56.287 -0.096 0.000 0.820 19 K CB 1.523 34.006 32.500 -0.028 0.000 1.292 19 K HN -0.152 8.048 8.250 -0.084 0.000 0.436 20 K N 0.738 121.072 120.400 -0.111 0.000 2.669 20 K HA 0.163 4.440 4.320 -0.073 0.000 0.274 20 K C -2.212 174.345 176.600 -0.071 0.000 1.057 20 K CA 0.324 56.553 56.287 -0.097 0.000 1.001 20 K CB 0.784 33.197 32.500 -0.145 0.000 1.384 20 K HN 0.260 8.457 8.250 -0.088 0.000 0.418 21 A N 3.712 126.505 122.820 -0.047 0.000 2.582 21 A HA 0.630 4.930 4.320 -0.034 0.000 0.297 21 A C -2.606 174.966 177.584 -0.019 0.000 1.059 21 A CA -0.847 51.171 52.037 -0.031 0.000 0.705 21 A CB 0.876 19.862 19.000 -0.024 0.000 1.279 21 A HN 0.388 8.513 8.150 -0.042 0.000 0.404 22 P HA 0.720 5.137 4.420 -0.005 0.000 0.302 22 P C -1.598 175.705 177.300 0.005 0.000 1.301 22 P CA 0.139 63.238 63.100 -0.003 0.000 0.745 22 P CB 0.541 32.243 31.700 0.003 0.000 1.331 23 T N -1.141 113.420 114.554 0.012 0.000 3.560 23 T HA 0.200 4.562 4.350 0.021 0.000 0.256 23 T C -1.403 173.312 174.700 0.025 0.000 0.734 23 T CA 0.101 62.211 62.100 0.018 0.000 1.407 23 T CB -0.274 68.600 68.868 0.010 0.000 0.933 23 T HN 0.243 8.491 8.240 0.013 0.000 0.561 24 N N 2.337 121.061 118.700 0.040 0.000 2.504 24 N HA 0.086 4.848 4.740 0.036 0.000 0.268 24 N C -1.650 173.913 175.510 0.089 0.000 1.184 24 N CA 0.457 53.536 53.050 0.049 0.000 0.875 24 N CB 1.243 39.754 38.487 0.040 0.000 1.630 24 N HN -0.414 7.994 8.380 0.046 0.000 0.486 25 E N 1.596 121.851 120.200 0.091 0.000 2.266 25 E HA 0.174 4.661 4.350 0.228 0.000 0.277 25 E C 0.637 177.346 176.600 0.182 0.000 1.018 25 E CA -0.623 55.873 56.400 0.159 0.000 0.840 25 E CB 1.171 30.934 29.700 0.105 0.000 1.082 25 E HN 0.269 8.661 8.360 0.054 0.000 0.395 26 F N 4.463 124.462 119.950 0.081 0.000 2.859 26 F HA 0.154 4.717 4.527 0.059 0.000 0.315 26 F C -1.449 174.452 175.800 0.168 0.000 1.207 26 F CA -1.074 56.977 58.000 0.085 0.000 1.370 26 F CB -0.781 38.255 39.000 0.059 0.000 1.314 26 F HN 0.295 9.043 8.300 0.747 0.000 0.555 27 Y N 2.352 122.399 120.300 -0.422 0.000 2.470 27 Y HA 0.098 4.356 4.550 -0.487 0.000 0.341 27 Y C -1.873 173.905 175.900 -0.204 0.000 1.021 27 Y CA -1.389 56.442 58.100 -0.449 0.000 1.025 27 Y CB 2.392 40.523 38.460 -0.549 0.000 1.266 27 Y HN -0.633 7.503 8.280 -0.061 0.107 0.448 28 A N 0.000 122.440 122.820 -0.633 0.000 2.254 28 A HA 0.000 4.094 4.320 -0.377 0.000 0.244 28 A CA 0.000 51.671 52.037 -0.611 0.000 0.836 28 A CB 0.000 18.810 19.000 -0.317 0.000 0.831 28 A HN 0.000 8.025 8.150 -0.208 0.000 0.486