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 3cce_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 4.170 4.170 -0.000 0.000 0.288 12 I C 0.000 176.051 176.117 -0.111 0.000 1.063 12 I CA 0.000 61.245 61.300 -0.091 0.000 1.566 12 I CB 0.000 37.956 38.000 -0.074 0.000 1.214 13 P HA 0.095 4.515 4.420 -0.000 0.000 0.264 13 P C 0.836 178.001 177.300 -0.225 0.000 1.183 13 P CA 0.166 63.174 63.100 -0.154 0.000 0.763 13 P CB 0.848 32.402 31.700 -0.244 0.000 0.807 14 E N 1.998 122.164 120.200 -0.056 0.000 2.153 14 E HA -0.163 4.187 4.350 0.000 0.000 0.194 14 E C 1.577 178.171 176.600 -0.010 0.000 0.988 14 E CA 0.997 57.383 56.400 -0.024 0.000 0.811 14 E CB -0.197 29.531 29.700 0.046 0.000 0.746 14 E HN 0.723 9.083 8.360 -0.000 0.000 0.466 15 W N 1.437 122.737 121.300 -0.000 0.000 2.465 15 W HA -0.032 4.628 4.660 -0.000 0.000 0.268 15 W C 1.156 177.675 176.519 -0.000 0.000 1.242 15 W CA 0.402 57.747 57.345 -0.000 0.000 1.248 15 W CB -0.369 29.091 29.460 -0.000 0.000 1.118 15 W HN -0.099 8.081 8.180 -0.000 0.000 0.587 16 K N 0.776 120.625 120.400 -0.919 0.000 2.167 16 K HA -0.088 4.232 4.320 0.000 0.000 0.203 16 K C 2.321 178.714 176.600 -0.346 0.000 1.052 16 K CA 1.355 57.129 56.287 -0.855 0.000 0.956 16 K CB -0.123 31.785 32.500 -0.986 0.000 0.735 16 K HN 0.233 8.483 8.250 -0.000 0.000 0.451 17 Q N 0.598 120.253 119.800 -0.243 0.000 2.083 17 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 17 Q C 1.717 177.679 176.000 -0.064 0.000 0.969 17 Q CA 1.128 56.855 55.803 -0.127 0.000 0.838 17 Q CB 0.101 28.783 28.738 -0.095 0.000 0.900 17 Q HN 0.337 8.607 8.270 -0.000 0.000 0.436 18 E N 0.623 120.806 120.200 -0.028 0.000 2.150 18 E HA -0.211 4.139 4.350 0.000 0.000 0.193 18 E C 1.791 178.411 176.600 0.034 0.000 0.985 18 E CA 0.915 57.328 56.400 0.020 0.000 0.814 18 E CB 0.120 29.858 29.700 0.062 0.000 0.752 18 E HN 0.222 8.582 8.360 -0.000 0.000 0.466 19 E N 0.702 120.925 120.200 0.039 0.000 2.072 19 E HA -0.123 4.227 4.350 0.000 0.000 0.190 19 E C 1.993 178.603 176.600 0.017 0.000 0.982 19 E CA 0.771 57.207 56.400 0.060 0.000 0.803 19 E CB -0.076 29.690 29.700 0.109 0.000 0.755 19 E HN -0.010 8.350 8.360 -0.000 0.000 0.453 20 V N 1.747 121.648 119.914 -0.022 0.000 2.332 20 V HA -0.286 3.834 4.120 0.000 0.000 0.248 20 V C 1.809 177.897 176.094 -0.011 0.000 1.055 20 V CA 2.250 64.535 62.300 -0.025 0.000 1.038 20 V CB -0.603 31.190 31.823 -0.049 0.000 0.651 20 V HN 0.346 8.536 8.190 -0.000 0.000 0.450 21 D N 0.338 120.733 120.400 -0.009 0.000 2.097 21 D HA -0.138 4.502 4.640 0.000 0.000 0.195 21 D C 2.248 178.552 176.300 0.007 0.000 0.989 21 D CA 1.711 55.709 54.000 -0.002 0.000 0.827 21 D CB -0.250 40.550 40.800 -0.000 0.000 0.966 21 D HN 0.463 8.833 8.370 -0.000 0.000 0.456 22 A N 0.899 123.728 122.820 0.015 0.000 1.933 22 A HA -0.133 4.187 4.320 0.000 0.000 0.218 22 A C 2.374 179.968 177.584 0.017 0.000 1.175 22 A CA 0.842 52.891 52.037 0.020 0.000 0.628 22 A CB -0.649 18.370 19.000 0.032 0.000 0.814 22 A HN 0.192 8.342 8.150 -0.000 0.000 0.444 23 I N -0.560 120.020 120.570 0.016 0.000 2.252 23 I HA -0.178 3.992 4.170 0.000 0.000 0.245 23 I C 2.233 178.354 176.117 0.008 0.000 1.102 23 I CA 0.915 62.223 61.300 0.014 0.000 1.385 23 I CB -0.312 37.695 38.000 0.012 0.000 1.064 23 I HN 0.129 8.339 8.210 -0.000 0.000 0.414 24 V N 0.828 120.744 119.914 0.004 0.000 2.490 24 V HA -0.286 3.834 4.120 0.000 0.000 0.250 24 V C 2.447 178.543 176.094 0.003 0.000 1.061 24 V CA 1.973 64.274 62.300 0.001 0.000 1.064 24 V CB -0.628 31.194 31.823 -0.002 0.000 0.670 24 V HN 0.474 8.664 8.190 -0.000 0.000 0.461 25 E N -0.064 120.139 120.200 0.006 0.000 2.072 25 E HA -0.143 4.207 4.350 0.000 0.000 0.191 25 E C 1.733 178.337 176.600 0.007 0.000 0.985 25 E CA 1.036 57.439 56.400 0.006 0.000 0.801 25 E CB -0.055 29.650 29.700 0.008 0.000 0.750 25 E HN 0.509 8.869 8.360 -0.000 0.000 0.452 26 M N 0.556 120.160 119.600 0.008 0.000 2.854 26 M HA 0.190 4.670 4.480 0.000 0.000 0.251 26 M C 0.523 176.827 176.300 0.007 0.000 1.301 26 M CA 0.184 55.489 55.300 0.008 0.000 1.059 26 M CB 0.474 33.080 32.600 0.010 0.000 1.419 26 M HN 0.210 8.500 8.290 -0.000 0.000 0.467 27 I N -1.885 118.688 120.570 0.005 0.000 4.578 27 I HA -0.015 4.155 4.170 0.000 0.000 0.312 27 I C 1.708 177.827 176.117 0.003 0.000 1.224 27 I CA 0.213 61.516 61.300 0.004 0.000 1.318 27 I CB 0.488 38.489 38.000 0.003 0.000 1.388 27 I HN 0.225 8.435 8.210 -0.000 0.000 0.461 28 E N 1.311 121.513 120.200 0.003 0.000 2.072 28 E HA -0.089 4.261 4.350 0.000 0.000 0.191 28 E C 1.097 177.698 176.600 0.002 0.000 0.985 28 E CA 1.252 57.653 56.400 0.002 0.000 0.801 28 E CB 0.083 29.784 29.700 0.002 0.000 0.750 28 E HN 0.456 8.816 8.360 -0.000 0.000 0.452 64 N N 0.075 118.791 118.700 0.026 0.000 2.149 64 N HA -0.203 4.537 4.740 0.000 0.000 0.188 64 N C 1.384 176.899 175.510 0.009 0.000 1.019 64 N CA 2.043 55.103 53.050 0.016 0.000 0.857 64 N CB 0.036 38.531 38.487 0.014 0.000 0.997 64 N HN 0.637 9.017 8.380 -0.000 0.000 0.426 65 T N 0.288 114.847 114.554 0.009 0.000 2.746 65 T HA -0.083 4.267 4.350 0.000 0.000 0.267 65 T C 1.908 176.600 174.700 -0.013 0.000 1.039 65 T CA 0.838 62.936 62.100 -0.003 0.000 1.142 65 T CB -0.531 68.333 68.868 -0.006 0.000 0.866 65 T HN 0.157 8.397 8.240 -0.000 0.000 0.444 66 L N 0.117 121.335 121.223 -0.008 0.000 2.313 66 L HA 0.179 4.519 4.340 0.000 0.000 0.214 66 L C 2.599 179.465 176.870 -0.007 0.000 1.119 66 L CA 0.541 55.370 54.840 -0.017 0.000 0.809 66 L CB -0.563 41.491 42.059 -0.009 0.000 0.933 66 L HN 0.267 8.497 8.230 -0.000 0.000 0.449 67 L N -0.507 120.717 121.223 0.003 0.000 2.068 67 L HA -0.117 4.223 4.340 0.000 0.000 0.204 67 L C 2.420 179.289 176.870 -0.002 0.000 1.076 67 L CA 1.154 55.996 54.840 0.004 0.000 0.753 67 L CB -0.506 41.558 42.059 0.009 0.000 0.910 67 L HN 0.227 8.457 8.230 -0.000 0.000 0.439 68 E N 0.142 120.340 120.200 -0.003 0.000 2.118 68 E HA -0.267 4.083 4.350 0.000 0.000 0.195 68 E C 2.214 178.808 176.600 -0.010 0.000 0.992 68 E CA 1.058 57.455 56.400 -0.006 0.000 0.804 68 E CB -0.065 29.631 29.700 -0.006 0.000 0.741 68 E HN 0.214 8.574 8.360 -0.000 0.000 0.458 69 R N 1.012 121.503 120.500 -0.016 0.000 2.080 69 R HA -0.155 4.185 4.340 0.000 0.000 0.236 69 R C 2.112 178.400 176.300 -0.019 0.000 1.137 69 R CA 1.765 57.852 56.100 -0.023 0.000 0.943 69 R CB -0.571 29.708 30.300 -0.035 0.000 0.846 69 R HN 0.176 8.446 8.270 -0.000 0.000 0.431 70 A N 0.269 123.080 122.820 -0.015 0.000 1.873 70 A HA -0.088 4.232 4.320 0.000 0.000 0.215 70 A C 2.258 179.838 177.584 -0.008 0.000 1.186 70 A CA 1.505 53.536 52.037 -0.011 0.000 0.616 70 A CB -0.702 18.294 19.000 -0.006 0.000 0.823 70 A HN 0.345 8.495 8.150 -0.000 0.000 0.442 71 L N -0.417 120.802 121.223 -0.006 0.000 2.079 71 L HA -0.211 4.129 4.340 0.000 0.000 0.210 71 L C 2.059 178.926 176.870 -0.006 0.000 1.081 71 L CA 1.472 56.309 54.840 -0.004 0.000 0.752 71 L CB -0.668 41.389 42.059 -0.003 0.000 0.896 71 L HN 0.393 8.623 8.230 -0.000 0.000 0.433 72 D N 0.107 120.502 120.400 -0.008 0.000 2.354 72 D HA -0.103 4.537 4.640 0.000 0.000 0.216 72 D C 0.217 176.512 176.300 -0.009 0.000 0.970 72 D CA 0.901 54.895 54.000 -0.009 0.000 0.905 72 D CB 0.161 40.954 40.800 -0.011 0.000 0.903 72 D HN 0.576 8.946 8.370 -0.000 0.000 0.508 73 D N 0.000 120.395 120.400 -0.009 0.000 0.000 73 D HA 0.000 4.640 4.640 0.000 0.000 0.000 73 D CA 0.000 53.995 54.000 -0.009 0.000 0.000 73 D CB 0.000 40.793 40.800 -0.011 0.000 0.000 73 D HN 0.000 8.370 8.370 -0.000 0.000 0.000