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 1zik_1_B DATA FIRST_RESID 1 DATA SEQUENCE RMKQLEDKVE ELLSKKYHLE NEVARLKKLV 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 0.000 176.298 176.300 -0.003 0.000 0.893 1 R CA 0.000 56.099 56.100 -0.003 0.000 0.921 1 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 2 M N 1.459 121.058 119.600 -0.002 0.000 2.147 2 M HA -0.159 4.318 4.480 -0.005 0.000 0.253 2 M C 1.946 178.245 176.300 -0.002 0.000 1.075 2 M CA 3.034 58.333 55.300 -0.002 0.000 1.085 2 M CB -0.384 32.215 32.600 -0.001 0.000 1.305 2 M HN 0.691 nan 8.290 nan 0.000 0.409 3 K N -0.904 119.495 120.400 -0.002 0.000 2.097 3 K HA -0.220 4.098 4.320 -0.005 0.000 0.206 3 K C 1.975 178.573 176.600 -0.003 0.000 1.049 3 K CA 1.742 58.028 56.287 -0.002 0.000 0.933 3 K CB -0.074 32.426 32.500 -0.001 0.000 0.717 3 K HN 0.511 nan 8.250 nan 0.000 0.442 4 Q N 0.506 120.304 119.800 -0.003 0.000 2.050 4 Q HA -0.116 4.222 4.340 -0.005 0.000 0.202 4 Q C 2.198 178.195 176.000 -0.005 0.000 0.980 4 Q CA 1.548 57.349 55.803 -0.004 0.000 0.840 4 Q CB -0.056 28.680 28.738 -0.004 0.000 0.898 4 Q HN 0.296 nan 8.270 nan 0.000 0.424 5 L N 0.552 121.772 121.223 -0.005 0.000 2.042 5 L HA -0.253 4.084 4.340 -0.005 0.000 0.210 5 L C 2.160 179.026 176.870 -0.007 0.000 1.076 5 L CA 1.429 56.265 54.840 -0.007 0.000 0.749 5 L CB -0.403 41.653 42.059 -0.006 0.000 0.893 5 L HN 0.296 nan 8.230 nan 0.000 0.432 6 E N -0.196 120.000 120.200 -0.005 0.000 2.110 6 E HA -0.221 4.126 4.350 -0.005 0.000 0.193 6 E C 1.699 178.296 176.600 -0.005 0.000 0.988 6 E CA 1.277 57.674 56.400 -0.005 0.000 0.804 6 E CB -0.045 29.653 29.700 -0.002 0.000 0.745 6 E HN 0.459 nan 8.360 nan 0.000 0.458 7 D N 0.332 120.729 120.400 -0.005 0.000 2.149 7 D HA -0.119 4.518 4.640 -0.005 0.000 0.201 7 D C 1.786 178.080 176.300 -0.009 0.000 0.972 7 D CA 0.898 54.895 54.000 -0.006 0.000 0.835 7 D CB -0.021 40.776 40.800 -0.005 0.000 0.966 7 D HN -0.075 nan 8.370 nan 0.000 0.476 8 K N 0.812 121.206 120.400 -0.011 0.000 2.002 8 K HA -0.075 4.242 4.320 -0.005 0.000 0.209 8 K C 1.936 178.524 176.600 -0.020 0.000 1.048 8 K CA 0.818 57.097 56.287 -0.014 0.000 0.930 8 K CB -0.675 31.818 32.500 -0.013 0.000 0.714 8 K HN -0.068 nan 8.250 nan 0.000 0.438 9 V N 1.520 121.422 119.914 -0.020 0.000 2.250 9 V HA -0.324 3.793 4.120 -0.005 0.000 0.250 9 V C 2.083 178.157 176.094 -0.033 0.000 1.060 9 V CA 2.469 64.753 62.300 -0.027 0.000 1.030 9 V CB -0.598 31.213 31.823 -0.021 0.000 0.643 9 V HN 0.446 nan 8.190 nan 0.000 0.445 10 E N -0.365 119.822 120.200 -0.021 0.000 2.110 10 E HA -0.256 4.091 4.350 -0.005 0.000 0.193 10 E C 2.295 178.882 176.600 -0.022 0.000 0.988 10 E CA 1.318 57.708 56.400 -0.016 0.000 0.804 10 E CB -0.173 29.527 29.700 -0.001 0.000 0.745 10 E HN 0.748 nan 8.360 nan 0.000 0.458 11 E N 0.980 121.167 120.200 -0.021 0.000 2.107 11 E HA -0.159 4.188 4.350 -0.005 0.000 0.191 11 E C 2.096 178.676 176.600 -0.034 0.000 0.982 11 E CA 0.530 56.917 56.400 -0.021 0.000 0.809 11 E CB 0.057 29.746 29.700 -0.018 0.000 0.756 11 E HN 0.258 nan 8.360 nan 0.000 0.459 12 L N 0.651 121.848 121.223 -0.043 0.000 2.056 12 L HA -0.145 4.192 4.340 -0.005 0.000 0.207 12 L C 2.735 179.545 176.870 -0.100 0.000 1.078 12 L CA 0.521 55.327 54.840 -0.056 0.000 0.749 12 L CB -0.276 41.752 42.059 -0.051 0.000 0.901 12 L HN 0.262 nan 8.230 nan 0.000 0.433 13 L N -1.039 120.105 121.223 -0.132 0.000 2.083 13 L HA -0.209 4.128 4.340 -0.005 0.000 0.209 13 L C 2.651 179.340 176.870 -0.302 0.000 1.083 13 L CA 1.678 56.358 54.840 -0.267 0.000 0.752 13 L CB -0.351 41.564 42.059 -0.240 0.000 0.899 13 L HN 0.105 nan 8.230 nan 0.000 0.433 14 S N -0.869 114.771 115.700 -0.101 0.000 2.382 14 S HA -0.206 4.261 4.470 -0.005 0.000 0.228 14 S C 2.069 176.692 174.600 0.039 0.000 1.027 14 S CA 1.491 59.699 58.200 0.013 0.000 0.991 14 S CB -0.149 63.073 63.200 0.037 0.000 0.823 14 S HN 0.501 nan 8.310 nan 0.000 0.469 15 K N 0.870 121.268 120.400 -0.003 0.000 2.026 15 K HA -0.105 4.213 4.320 -0.005 0.000 0.208 15 K C 2.264 178.898 176.600 0.057 0.000 1.048 15 K CA 1.451 57.764 56.287 0.042 0.000 0.929 15 K CB -0.195 32.311 32.500 0.011 0.000 0.713 15 K HN 0.310 nan 8.250 nan 0.000 0.439 16 K N 0.176 120.545 120.400 -0.051 0.000 2.020 16 K HA -0.225 4.092 4.320 -0.005 0.000 0.212 16 K C 1.946 178.552 176.600 0.011 0.000 1.050 16 K CA 1.748 57.986 56.287 -0.081 0.000 0.929 16 K CB -0.197 32.172 32.500 -0.219 0.000 0.714 16 K HN 0.073 nan 8.250 nan 0.000 0.443 17 Y N 0.356 120.683 120.300 0.046 0.000 2.274 17 Y HA -0.209 4.341 4.550 -0.001 0.000 0.290 17 Y C 2.516 178.443 175.900 0.044 0.000 1.145 17 Y CA 1.452 59.574 58.100 0.037 0.000 1.203 17 Y CB -0.997 37.485 38.460 0.037 0.000 0.984 17 Y HN 0.391 nan 8.280 nan 0.000 0.533 18 H N -0.010 119.147 119.070 0.146 0.000 2.389 18 H HA -0.106 4.448 4.556 -0.003 0.000 0.299 18 H C 1.989 177.353 175.328 0.060 0.000 1.081 18 H CA 1.503 57.601 56.048 0.084 0.000 1.345 18 H CB -0.145 29.649 29.762 0.053 0.000 1.393 18 H HN 0.311 nan 8.280 nan 0.000 0.520 19 L N 0.486 121.693 121.223 -0.027 0.000 2.044 19 L HA -0.126 4.211 4.340 -0.005 0.000 0.205 19 L C 2.657 179.490 176.870 -0.062 0.000 1.075 19 L CA 1.219 56.015 54.840 -0.072 0.000 0.747 19 L CB -0.388 41.683 42.059 0.021 0.000 0.903 19 L HN 0.312 nan 8.230 nan 0.000 0.435 20 E N 0.440 120.647 120.200 0.011 0.000 2.085 20 E HA -0.231 4.116 4.350 -0.005 0.000 0.194 20 E C 1.818 178.409 176.600 -0.015 0.000 0.994 20 E CA 1.679 58.094 56.400 0.024 0.000 0.801 20 E CB -0.239 29.517 29.700 0.093 0.000 0.743 20 E HN 0.615 nan 8.360 nan 0.000 0.453 21 N N 0.539 119.218 118.700 -0.035 0.000 2.244 21 N HA -0.171 4.566 4.740 -0.005 0.000 0.183 21 N C 1.895 177.343 175.510 -0.103 0.000 1.016 21 N CA 0.672 53.686 53.050 -0.060 0.000 0.866 21 N CB -0.017 38.440 38.487 -0.051 0.000 0.980 21 N HN 0.174 nan 8.380 nan 0.000 0.430 22 E N 1.198 121.288 120.200 -0.182 0.000 2.072 22 E HA -0.125 4.223 4.350 -0.005 0.000 0.191 22 E C 1.876 178.422 176.600 -0.090 0.000 0.985 22 E CA 0.680 56.976 56.400 -0.173 0.000 0.801 22 E CB 0.152 29.692 29.700 -0.267 0.000 0.750 22 E HN 0.068 nan 8.360 nan 0.000 0.452 23 V N 1.242 121.112 119.914 -0.074 0.000 2.332 23 V HA -0.299 3.818 4.120 -0.005 0.000 0.248 23 V C 2.424 178.500 176.094 -0.029 0.000 1.055 23 V CA 1.962 64.238 62.300 -0.040 0.000 1.038 23 V CB -0.672 31.135 31.823 -0.026 0.000 0.651 23 V HN 0.475 nan 8.190 nan 0.000 0.450 24 A N -0.791 122.011 122.820 -0.030 0.000 2.015 24 A HA -0.196 4.121 4.320 -0.005 0.000 0.219 24 A C 2.362 179.932 177.584 -0.022 0.000 1.163 24 A CA 1.587 53.611 52.037 -0.022 0.000 0.646 24 A CB -0.430 18.558 19.000 -0.021 0.000 0.806 24 A HN 0.512 nan 8.150 nan 0.000 0.448 25 R N -0.786 119.696 120.500 -0.030 0.000 2.062 25 R HA 0.060 4.398 4.340 -0.005 0.000 0.226 25 R C 2.048 178.337 176.300 -0.019 0.000 1.125 25 R CA 1.210 57.296 56.100 -0.024 0.000 0.966 25 R CB -0.433 29.849 30.300 -0.031 0.000 0.861 25 R HN 0.501 nan 8.270 nan 0.000 0.433 26 L N 0.914 122.124 121.223 -0.021 0.000 1.989 26 L HA -0.219 4.118 4.340 -0.005 0.000 0.211 26 L C 2.364 179.228 176.870 -0.011 0.000 1.071 26 L CA 1.629 56.460 54.840 -0.015 0.000 0.749 26 L CB -0.425 41.625 42.059 -0.015 0.000 0.890 26 L HN 0.099 nan 8.230 nan 0.000 0.431 27 K N 0.144 120.537 120.400 -0.012 0.000 2.074 27 K HA -0.267 4.050 4.320 -0.005 0.000 0.209 27 K C 2.183 178.779 176.600 -0.008 0.000 1.048 27 K CA 1.637 57.919 56.287 -0.009 0.000 0.926 27 K CB -0.179 32.317 32.500 -0.008 0.000 0.713 27 K HN 0.123 nan 8.250 nan 0.000 0.444 28 K N 1.006 121.400 120.400 -0.009 0.000 2.103 28 K HA -0.153 4.164 4.320 -0.005 0.000 0.207 28 K C 1.942 178.538 176.600 -0.006 0.000 1.048 28 K CA 1.036 57.318 56.287 -0.008 0.000 0.930 28 K CB -0.082 32.413 32.500 -0.009 0.000 0.716 28 K HN 0.018 nan 8.250 nan 0.000 0.444 29 L N 0.014 121.234 121.223 -0.006 0.000 2.395 29 L HA 0.050 4.388 4.340 -0.005 0.000 0.218 29 L C 0.429 177.297 176.870 -0.004 0.000 1.130 29 L CA 0.504 55.341 54.840 -0.005 0.000 0.826 29 L CB 0.478 42.534 42.059 -0.005 0.000 0.941 29 L HN 0.112 nan 8.230 nan 0.000 0.451 30 V N 0.000 119.912 119.914 -0.004 0.000 2.409 30 V HA 0.000 4.117 4.120 -0.005 0.000 0.244 30 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 30 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 30 V HN 0.000 nan 8.190 nan 0.000 0.556