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 3ccj_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DD 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.024 176.117 -0.155 0.000 1.063 12 I CA 0.000 61.219 61.300 -0.135 0.000 1.566 12 I CB 0.000 37.920 38.000 -0.134 0.000 1.214 13 P HA 0.099 nan 4.420 nan 0.000 0.267 13 P C 0.866 178.057 177.300 -0.181 0.000 1.195 13 P CA 0.112 63.153 63.100 -0.097 0.000 0.773 13 P CB 0.805 32.541 31.700 0.060 0.000 0.837 14 E N 0.948 121.133 120.200 -0.026 0.000 2.171 14 E HA -0.204 4.146 4.350 0.000 0.000 0.197 14 E C 1.661 178.263 176.600 0.003 0.000 0.997 14 E CA 1.167 57.562 56.400 -0.010 0.000 0.810 14 E CB -0.257 29.473 29.700 0.049 0.000 0.738 14 E HN 0.709 nan 8.360 nan 0.000 0.467 15 W N 1.510 122.810 121.300 -0.000 0.000 2.402 15 W HA -0.073 4.587 4.660 -0.000 0.000 0.286 15 W C 1.256 177.775 176.519 -0.000 0.000 1.221 15 W CA 0.500 57.845 57.345 -0.000 0.000 1.257 15 W CB -0.402 29.058 29.460 -0.000 0.000 1.120 15 W HN -0.105 nan 8.180 nan 0.000 0.551 16 K N 0.878 120.627 120.400 -1.084 0.000 2.057 16 K HA -0.151 4.169 4.320 0.000 0.000 0.206 16 K C 2.346 178.705 176.600 -0.403 0.000 1.050 16 K CA 1.913 57.575 56.287 -1.042 0.000 0.935 16 K CB -0.298 31.546 32.500 -1.093 0.000 0.715 16 K HN 0.272 nan 8.250 nan 0.000 0.439 17 Q N 0.875 120.505 119.800 -0.283 0.000 1.993 17 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 17 Q C 2.023 177.977 176.000 -0.075 0.000 0.984 17 Q CA 1.413 57.128 55.803 -0.145 0.000 0.837 17 Q CB -0.140 28.533 28.738 -0.107 0.000 0.902 17 Q HN 0.344 nan 8.270 nan 0.000 0.423 18 E N 0.582 120.761 120.200 -0.034 0.000 2.147 18 E HA -0.274 4.076 4.350 0.000 0.000 0.199 18 E C 1.929 178.544 176.600 0.025 0.000 1.005 18 E CA 1.389 57.798 56.400 0.015 0.000 0.810 18 E CB 0.001 29.737 29.700 0.059 0.000 0.736 18 E HN 0.253 nan 8.360 nan 0.000 0.460 19 E N 0.552 120.770 120.200 0.031 0.000 2.017 19 E HA -0.159 4.191 4.350 0.000 0.000 0.193 19 E C 2.041 178.646 176.600 0.008 0.000 0.997 19 E CA 1.342 57.771 56.400 0.049 0.000 0.804 19 E CB -0.261 29.491 29.700 0.087 0.000 0.757 19 E HN 0.031 nan 8.360 nan 0.000 0.448 20 V N 1.748 121.643 119.914 -0.032 0.000 2.370 20 V HA -0.317 3.803 4.120 0.000 0.000 0.252 20 V C 1.869 177.952 176.094 -0.018 0.000 1.068 20 V CA 2.286 64.566 62.300 -0.034 0.000 1.061 20 V CB -0.721 31.066 31.823 -0.060 0.000 0.656 20 V HN 0.331 nan 8.190 nan 0.000 0.455 21 D N 0.245 120.636 120.400 -0.015 0.000 2.117 21 D HA -0.079 4.561 4.640 0.000 0.000 0.198 21 D C 2.222 178.524 176.300 0.002 0.000 0.982 21 D CA 1.635 55.631 54.000 -0.007 0.000 0.828 21 D CB -0.349 40.448 40.800 -0.005 0.000 0.967 21 D HN 0.465 nan 8.370 nan 0.000 0.464 22 A N 0.428 123.255 122.820 0.011 0.000 2.067 22 A HA -0.087 4.233 4.320 0.000 0.000 0.219 22 A C 2.282 179.874 177.584 0.013 0.000 1.158 22 A CA 0.645 52.691 52.037 0.016 0.000 0.661 22 A CB -0.535 18.481 19.000 0.026 0.000 0.801 22 A HN 0.199 nan 8.150 nan 0.000 0.452 23 I N -0.602 119.974 120.570 0.010 0.000 2.162 23 I HA -0.163 4.007 4.170 0.000 0.000 0.238 23 I C 2.207 178.326 176.117 0.004 0.000 1.076 23 I CA 1.049 62.354 61.300 0.008 0.000 1.353 23 I CB -0.621 37.382 38.000 0.005 0.000 1.063 23 I HN 0.101 nan 8.210 nan 0.000 0.408 24 V N 1.025 120.939 119.914 -0.000 0.000 2.546 24 V HA -0.303 3.817 4.120 0.000 0.000 0.254 24 V C 2.444 178.538 176.094 0.001 0.000 1.076 24 V CA 2.044 64.343 62.300 -0.002 0.000 1.087 24 V CB -0.902 30.918 31.823 -0.005 0.000 0.674 24 V HN 0.492 nan 8.190 nan 0.000 0.470 25 E N 0.164 120.365 120.200 0.003 0.000 2.047 25 E HA -0.166 4.184 4.350 0.000 0.000 0.191 25 E C 1.903 178.506 176.600 0.005 0.000 0.987 25 E CA 1.186 57.588 56.400 0.004 0.000 0.799 25 E CB -0.079 29.624 29.700 0.006 0.000 0.752 25 E HN 0.562 nan 8.360 nan 0.000 0.449 26 M N 0.315 119.919 119.600 0.006 0.000 2.608 26 M HA 0.162 4.642 4.480 0.000 0.000 0.224 26 M C 1.039 177.342 176.300 0.005 0.000 1.204 26 M CA 0.192 55.495 55.300 0.006 0.000 0.984 26 M CB 0.503 33.109 32.600 0.008 0.000 1.691 26 M HN 0.194 nan 8.290 nan 0.000 0.469 27 I N -0.947 119.625 120.570 0.003 0.000 3.812 27 I HA -0.025 4.145 4.170 0.000 0.000 0.292 27 I C 1.803 177.921 176.117 0.001 0.000 1.206 27 I CA 0.397 61.699 61.300 0.002 0.000 1.370 27 I CB 0.314 38.314 38.000 0.001 0.000 1.328 27 I HN 0.229 nan 8.210 nan 0.000 0.453 28 E N 1.082 121.282 120.200 0.001 0.000 2.208 28 E HA -0.081 4.269 4.350 0.000 0.000 0.193 28 E C 1.061 177.662 176.600 0.001 0.000 0.988 28 E CA 0.826 57.226 56.400 0.001 0.000 0.828 28 E CB 0.110 29.810 29.700 0.000 0.000 0.763 28 E HN 0.454 nan 8.360 nan 0.000 0.478 64 N N 0.154 118.867 118.700 0.022 0.000 2.258 64 N HA -0.190 4.550 4.740 0.000 0.000 0.187 64 N C 1.188 176.702 175.510 0.007 0.000 1.012 64 N CA 2.118 55.176 53.050 0.014 0.000 0.870 64 N CB -0.001 38.493 38.487 0.012 0.000 0.977 64 N HN 0.607 nan 8.380 nan 0.000 0.434 65 T N -0.311 114.247 114.554 0.007 0.000 2.857 65 T HA 0.034 4.384 4.350 0.000 0.000 0.266 65 T C 1.980 176.673 174.700 -0.012 0.000 1.048 65 T CA 0.473 62.571 62.100 -0.003 0.000 1.139 65 T CB -0.362 68.504 68.868 -0.003 0.000 0.874 65 T HN 0.127 nan 8.240 nan 0.000 0.455 66 L N 0.170 121.386 121.223 -0.010 0.000 2.313 66 L HA 0.186 4.526 4.340 0.000 0.000 0.214 66 L C 2.519 179.381 176.870 -0.013 0.000 1.119 66 L CA 0.541 55.367 54.840 -0.022 0.000 0.809 66 L CB -0.568 41.479 42.059 -0.019 0.000 0.933 66 L HN 0.258 nan 8.230 nan 0.000 0.449 67 L N -0.610 120.611 121.223 -0.003 0.000 2.102 67 L HA -0.095 4.245 4.340 0.000 0.000 0.202 67 L C 2.430 179.297 176.870 -0.005 0.000 1.076 67 L CA 1.015 55.855 54.840 -0.001 0.000 0.761 67 L CB -0.516 41.545 42.059 0.005 0.000 0.921 67 L HN 0.240 nan 8.230 nan 0.000 0.444 68 E N 0.210 120.407 120.200 -0.006 0.000 2.114 68 E HA -0.305 4.045 4.350 0.000 0.000 0.199 68 E C 2.232 178.826 176.600 -0.011 0.000 1.008 68 E CA 1.502 57.897 56.400 -0.007 0.000 0.810 68 E CB -0.040 29.656 29.700 -0.007 0.000 0.739 68 E HN 0.229 nan 8.360 nan 0.000 0.456 69 R N 0.695 121.185 120.500 -0.016 0.000 2.070 69 R HA -0.082 4.258 4.340 0.000 0.000 0.232 69 R C 2.126 178.415 176.300 -0.019 0.000 1.138 69 R CA 1.603 57.690 56.100 -0.022 0.000 0.936 69 R CB -0.603 29.677 30.300 -0.033 0.000 0.839 69 R HN 0.137 nan 8.270 nan 0.000 0.429 70 A N -0.012 122.798 122.820 -0.017 0.000 2.186 70 A HA -0.095 4.225 4.320 0.000 0.000 0.219 70 A C 1.927 179.505 177.584 -0.009 0.000 1.159 70 A CA 1.265 53.294 52.037 -0.013 0.000 0.680 70 A CB -0.512 18.482 19.000 -0.009 0.000 0.787 70 A HN 0.359 nan 8.150 nan 0.000 0.467 71 L N -1.699 119.519 121.223 -0.009 0.000 2.269 71 L HA 0.015 4.355 4.340 0.000 0.000 0.200 71 L C 1.712 178.577 176.870 -0.007 0.000 1.069 71 L CA 0.535 55.371 54.840 -0.006 0.000 0.804 71 L CB -0.569 41.487 42.059 -0.005 0.000 0.987 71 L HN 0.159 nan 8.230 nan 0.000 0.468 72 D N 0.774 121.169 120.400 -0.009 0.000 2.280 72 D HA -0.127 4.513 4.640 0.000 0.000 0.206 72 D C 0.242 176.536 176.300 -0.010 0.000 0.988 72 D CA 1.080 55.074 54.000 -0.010 0.000 0.886 72 D CB -0.083 40.710 40.800 -0.012 0.000 0.914 72 D HN 0.445 nan 8.370 nan 0.000 0.473 73 D N 0.000 120.394 120.400 -0.011 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.994 54.000 -0.010 0.000 0.000 73 D CB 0.000 40.792 40.800 -0.013 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000