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 1xkm_20_B DATA FIRST_RESID 1 DATA SEQUENCE NLVSGLIEAR KYLEQLHRKL KNCKV 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 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 1 N C 0.000 175.510 175.510 0.001 0.000 1.280 1 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 2 L N -0.899 120.325 121.223 0.001 0.000 2.549 2 L HA -0.055 4.287 4.340 0.004 0.000 0.229 2 L C 0.022 176.895 176.870 0.005 0.000 1.158 2 L CA 1.934 56.776 54.840 0.003 0.000 0.842 2 L CB -0.553 41.507 42.059 0.002 0.000 0.952 2 L HN 0.369 8.599 8.230 0.001 0.000 0.452 3 V N -5.611 114.306 119.914 0.004 0.000 3.671 3 V HA 0.135 4.259 4.120 0.007 0.000 0.202 3 V C 1.060 177.158 176.094 0.007 0.000 1.188 3 V CA 1.590 63.893 62.300 0.006 0.000 1.325 3 V CB 0.571 32.397 31.823 0.005 0.000 1.470 3 V HN -0.017 8.443 8.190 0.003 -0.268 0.520 4 S N 1.557 117.260 115.700 0.005 0.000 2.355 4 S HA -0.203 4.272 4.470 0.009 0.000 0.222 4 S C 2.353 176.957 174.600 0.006 0.000 1.031 4 S CA 3.427 61.631 58.200 0.006 0.000 0.993 4 S CB -0.212 62.990 63.200 0.003 0.000 0.859 4 S HN 0.093 8.630 8.310 0.003 -0.225 0.453 5 G N 2.573 111.374 108.800 0.002 0.000 2.514 5 G HA2 -0.322 3.634 3.960 -0.006 0.000 0.217 5 G HA3 -0.322 3.780 3.960 -0.004 -0.145 0.217 5 G C 0.823 175.727 174.900 0.007 0.000 1.198 5 G CA 1.666 46.765 45.100 -0.001 0.000 0.780 5 G HN -0.830 7.682 8.290 0.000 -0.222 0.565 6 L N 2.611 123.840 121.223 0.010 0.000 1.963 6 L HA -0.469 3.881 4.340 0.016 0.000 0.220 6 L C 1.828 178.713 176.870 0.024 0.000 1.076 6 L CA 3.079 57.928 54.840 0.015 0.000 0.772 6 L CB 0.040 42.106 42.059 0.012 0.000 0.892 6 L HN 0.027 8.261 8.230 0.006 0.000 0.435 7 I N -4.962 115.622 120.570 0.022 0.000 2.226 7 I HA -0.582 3.606 4.170 0.030 0.000 0.245 7 I C 1.469 177.611 176.117 0.040 0.000 1.100 7 I CA 3.653 64.970 61.300 0.028 0.000 1.374 7 I CB -0.648 37.365 38.000 0.022 0.000 1.057 7 I HN 0.123 8.343 8.210 0.017 0.000 0.413 8 E N 1.085 121.307 120.200 0.037 0.000 2.023 8 E HA -0.489 3.897 4.350 0.059 0.000 0.196 8 E C 2.088 178.737 176.600 0.082 0.000 1.003 8 E CA 3.496 59.925 56.400 0.049 0.000 0.809 8 E CB -0.056 29.657 29.700 0.022 0.000 0.755 8 E HN 0.122 8.497 8.360 0.025 0.000 0.449 9 A N -0.854 122.000 122.820 0.058 0.000 1.883 9 A HA -0.334 4.039 4.320 0.089 0.000 0.217 9 A C 2.097 179.756 177.584 0.125 0.000 1.186 9 A CA 3.310 55.397 52.037 0.082 0.000 0.624 9 A CB -0.936 18.087 19.000 0.039 0.000 0.822 9 A HN 0.404 8.574 8.150 0.033 0.000 0.444 10 R N -1.967 118.582 120.500 0.083 0.000 2.073 10 R HA -0.413 3.970 4.340 0.072 0.000 0.234 10 R C 2.261 178.608 176.300 0.079 0.000 1.134 10 R CA 3.579 59.723 56.100 0.072 0.000 0.952 10 R CB -0.002 30.326 30.300 0.047 0.000 0.850 10 R HN 0.255 8.561 8.270 0.061 0.000 0.433 11 K N -0.849 119.600 120.400 0.080 0.000 2.032 11 K HA -0.401 3.947 4.320 0.046 0.000 0.209 11 K C 2.267 178.918 176.600 0.084 0.000 1.048 11 K CA 3.578 59.907 56.287 0.070 0.000 0.927 11 K CB -0.186 32.354 32.500 0.066 0.000 0.712 11 K HN 0.139 8.326 8.250 0.077 0.109 0.441 12 Y N 0.815 121.125 120.300 0.017 0.000 2.097 12 Y HA -0.426 4.134 4.550 0.017 0.000 0.282 12 Y C 1.672 177.589 175.900 0.029 0.000 1.152 12 Y CA 3.534 61.645 58.100 0.019 0.000 1.136 12 Y CB 0.135 38.604 38.460 0.014 0.000 0.975 12 Y HN 0.020 8.446 8.280 0.244 0.000 0.498 13 L N -1.103 120.199 121.223 0.132 0.000 1.978 13 L HA -0.534 3.842 4.340 0.060 0.000 0.218 13 L C 1.856 178.737 176.870 0.017 0.000 1.075 13 L CA 3.516 58.396 54.840 0.066 0.000 0.767 13 L CB -0.525 41.594 42.059 0.101 0.000 0.890 13 L HN 0.420 8.694 8.230 0.256 0.109 0.434 14 E N -2.152 118.070 120.200 0.037 0.000 2.023 14 E HA -0.468 3.955 4.350 0.121 0.000 0.196 14 E C 2.805 179.390 176.600 -0.024 0.000 1.003 14 E CA 3.310 59.737 56.400 0.046 0.000 0.809 14 E CB -0.655 29.066 29.700 0.036 0.000 0.755 14 E HN 0.164 8.554 8.360 0.049 0.000 0.449 15 Q N -0.553 119.201 119.800 -0.078 0.000 2.077 15 Q HA -0.340 3.945 4.340 -0.091 0.000 0.206 15 Q C 2.719 178.619 176.000 -0.167 0.000 0.989 15 Q CA 3.020 58.751 55.803 -0.120 0.000 0.853 15 Q CB -0.050 28.615 28.738 -0.123 0.000 0.907 15 Q HN 0.023 8.256 8.270 -0.062 0.000 0.418 16 L N -0.363 120.699 121.223 -0.269 0.000 1.994 16 L HA -0.394 3.806 4.340 -0.234 0.000 0.208 16 L C 1.535 178.357 176.870 -0.081 0.000 1.071 16 L CA 3.011 57.701 54.840 -0.251 0.000 0.745 16 L CB -0.521 41.272 42.059 -0.443 0.000 0.892 16 L HN 0.327 8.340 8.230 -0.362 0.000 0.431 17 H N -0.355 118.643 119.070 -0.120 0.000 2.319 17 H HA -0.428 4.094 4.556 -0.056 0.000 0.297 17 H C 2.165 177.458 175.328 -0.057 0.000 1.097 17 H CA 3.753 59.760 56.048 -0.068 0.000 1.285 17 H CB -0.168 29.565 29.762 -0.047 0.000 1.368 17 H HN 0.278 8.583 8.280 0.041 0.000 0.495 18 R N -1.761 118.558 120.500 -0.302 0.000 2.083 18 R HA -0.437 3.632 4.340 -0.451 0.000 0.237 18 R C 2.561 178.748 176.300 -0.189 0.000 1.137 18 R CA 3.888 59.806 56.100 -0.303 0.000 0.951 18 R CB -0.219 29.970 30.300 -0.185 0.000 0.851 18 R HN 0.447 8.516 8.270 -0.157 0.108 0.434 19 K N 0.196 120.519 120.400 -0.129 0.000 2.009 19 K HA -0.336 3.936 4.320 -0.081 0.000 0.210 19 K C 2.569 179.126 176.600 -0.071 0.000 1.049 19 K CA 3.472 59.706 56.287 -0.089 0.000 0.929 19 K CB -0.236 32.218 32.500 -0.078 0.000 0.714 19 K HN -0.144 8.029 8.250 -0.128 0.000 0.440 20 L N -1.783 119.407 121.223 -0.055 0.000 2.079 20 L HA -0.381 3.952 4.340 -0.011 0.000 0.210 20 L C 1.504 178.360 176.870 -0.024 0.000 1.081 20 L CA 3.038 57.869 54.840 -0.015 0.000 0.752 20 L CB -0.642 41.441 42.059 0.040 0.000 0.896 20 L HN 0.144 8.338 8.230 -0.059 0.000 0.433 21 K N -3.198 117.149 120.400 -0.089 0.000 2.062 21 K HA -0.365 3.935 4.320 -0.034 0.000 0.205 21 K C 1.502 178.056 176.600 -0.077 0.000 1.051 21 K CA 2.605 58.830 56.287 -0.104 0.000 0.941 21 K CB 0.144 32.478 32.500 -0.276 0.000 0.719 21 K HN -0.016 7.945 8.250 -0.157 0.194 0.440 22 N N -1.749 116.899 118.700 -0.087 0.000 2.166 22 N HA -0.183 4.524 4.740 -0.055 0.000 0.186 22 N C 1.555 177.042 175.510 -0.038 0.000 1.019 22 N CA 2.471 55.485 53.050 -0.060 0.000 0.856 22 N CB 0.941 39.391 38.487 -0.062 0.000 0.993 22 N HN -0.212 7.992 8.380 -0.114 0.107 0.426 23 C N 1.920 121.200 119.300 -0.034 0.000 3.727 23 C HA -0.019 4.430 4.460 -0.018 0.000 0.567 23 C C -0.139 174.843 174.990 -0.013 0.000 1.054 23 C CA -0.817 58.189 59.018 -0.020 0.000 1.087 23 C CB -2.779 24.952 27.740 -0.016 0.000 1.365 23 C HN 0.036 8.241 8.230 -0.042 0.000 0.635 24 K N 6.611 127.003 120.400 -0.014 0.000 3.216 24 K HA 0.014 4.330 4.320 -0.005 0.000 0.277 24 K C -1.056 175.541 176.600 -0.004 0.000 1.246 24 K CA -0.975 55.306 56.287 -0.009 0.000 1.227 24 K CB -1.618 30.875 32.500 -0.012 0.000 1.487 24 K HN 0.305 8.472 8.250 -0.018 0.072 0.341 25 V N 0.000 119.913 119.914 -0.002 0.000 0.000 25 V HA 0.000 4.119 4.120 -0.001 0.000 0.000 25 V CA 0.000 62.300 62.300 -0.001 0.000 0.000 25 V CB 0.000 31.822 31.823 -0.001 0.000 0.000 25 V HN 0.000 8.100 8.190 -0.002 0.089 0.000