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 3g4s_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 0.000 176.053 176.117 -0.106 0.000 1.063 12 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 12 I CB 0.000 37.944 38.000 -0.093 0.000 1.214 13 P HA 0.309 nan 4.420 nan 0.000 0.274 13 P C 0.623 177.818 177.300 -0.175 0.000 1.231 13 P CA -0.429 62.595 63.100 -0.127 0.000 0.790 13 P CB 1.031 32.645 31.700 -0.144 0.000 0.951 14 E N 0.757 120.942 120.200 -0.025 0.000 2.118 14 E HA -0.155 4.195 4.350 0.000 0.000 0.195 14 E C 1.570 178.182 176.600 0.021 0.000 0.992 14 E CA 1.065 57.468 56.400 0.005 0.000 0.804 14 E CB -0.195 29.544 29.700 0.065 0.000 0.741 14 E HN 0.692 nan 8.360 nan 0.000 0.458 15 W N 1.500 122.800 121.300 -0.000 0.000 2.425 15 W HA -0.068 4.592 4.660 -0.000 0.000 0.277 15 W C 1.173 177.692 176.519 -0.000 0.000 1.231 15 W CA 0.476 57.821 57.345 -0.000 0.000 1.248 15 W CB -0.429 29.031 29.460 -0.000 0.000 1.117 15 W HN -0.088 nan 8.180 nan 0.000 0.568 16 K N 0.815 120.787 120.400 -0.713 0.000 2.103 16 K HA -0.111 4.209 4.320 0.000 0.000 0.204 16 K C 2.293 178.728 176.600 -0.275 0.000 1.052 16 K CA 1.529 57.406 56.287 -0.684 0.000 0.945 16 K CB -0.263 31.738 32.500 -0.833 0.000 0.722 16 K HN 0.244 nan 8.250 nan 0.000 0.443 17 Q N 0.653 120.334 119.800 -0.198 0.000 2.123 17 Q HA -0.124 4.216 4.340 0.000 0.000 0.199 17 Q C 1.712 177.685 176.000 -0.045 0.000 0.966 17 Q CA 1.068 56.810 55.803 -0.102 0.000 0.845 17 Q CB 0.103 28.793 28.738 -0.080 0.000 0.907 17 Q HN 0.361 nan 8.270 nan 0.000 0.439 18 E N 0.369 120.562 120.200 -0.011 0.000 2.208 18 E HA -0.184 4.166 4.350 0.000 0.000 0.193 18 E C 1.647 178.269 176.600 0.037 0.000 0.988 18 E CA 0.712 57.129 56.400 0.028 0.000 0.828 18 E CB 0.222 29.961 29.700 0.066 0.000 0.763 18 E HN 0.195 nan 8.360 nan 0.000 0.478 19 E N 0.217 120.439 120.200 0.037 0.000 2.102 19 E HA -0.072 4.278 4.350 0.000 0.000 0.190 19 E C 1.929 178.535 176.600 0.011 0.000 0.971 19 E CA 0.476 56.905 56.400 0.049 0.000 0.821 19 E CB 0.074 29.834 29.700 0.100 0.000 0.777 19 E HN -0.034 nan 8.360 nan 0.000 0.460 20 V N 1.676 121.576 119.914 -0.024 0.000 2.392 20 V HA -0.244 3.876 4.120 0.000 0.000 0.249 20 V C 1.694 177.779 176.094 -0.015 0.000 1.059 20 V CA 2.237 64.520 62.300 -0.029 0.000 1.051 20 V CB -0.446 31.345 31.823 -0.054 0.000 0.658 20 V HN 0.340 nan 8.190 nan 0.000 0.455 21 D N -0.063 120.330 120.400 -0.011 0.000 2.234 21 D HA -0.022 4.618 4.640 0.000 0.000 0.205 21 D C 2.101 178.403 176.300 0.004 0.000 0.962 21 D CA 1.297 55.294 54.000 -0.005 0.000 0.855 21 D CB 0.211 41.009 40.800 -0.005 0.000 0.951 21 D HN 0.481 nan 8.370 nan 0.000 0.500 22 A N 0.593 123.420 122.820 0.011 0.000 2.067 22 A HA 0.003 4.323 4.320 0.000 0.000 0.217 22 A C 2.132 179.725 177.584 0.015 0.000 1.156 22 A CA 0.323 52.371 52.037 0.017 0.000 0.683 22 A CB -0.252 18.765 19.000 0.028 0.000 0.808 22 A HN 0.121 nan 8.150 nan 0.000 0.455 23 I N -0.746 119.832 120.570 0.012 0.000 2.584 23 I HA -0.101 4.069 4.170 0.000 0.000 0.255 23 I C 1.951 178.072 176.117 0.005 0.000 1.145 23 I CA 0.522 61.828 61.300 0.010 0.000 1.462 23 I CB 0.023 38.028 38.000 0.009 0.000 1.102 23 I HN 0.089 nan 8.210 nan 0.000 0.433 24 V N 0.558 120.474 119.914 0.002 0.000 2.809 24 V HA -0.193 3.927 4.120 0.000 0.000 0.256 24 V C 2.198 178.293 176.094 0.002 0.000 1.080 24 V CA 1.484 63.784 62.300 0.000 0.000 1.102 24 V CB -0.556 31.265 31.823 -0.003 0.000 0.705 24 V HN 0.405 nan 8.190 nan 0.000 0.475 25 E N -0.591 119.611 120.200 0.004 0.000 2.274 25 E HA -0.012 4.338 4.350 0.000 0.000 0.194 25 E C 1.839 178.442 176.600 0.006 0.000 0.996 25 E CA 0.752 57.155 56.400 0.005 0.000 0.840 25 E CB 0.061 29.766 29.700 0.007 0.000 0.772 25 E HN 0.521 nan 8.360 nan 0.000 0.491 26 M N -0.377 119.227 119.600 0.006 0.000 2.346 26 M HA 0.202 4.682 4.480 0.000 0.000 0.280 26 M C 1.213 177.516 176.300 0.005 0.000 1.075 26 M CA 0.008 55.312 55.300 0.006 0.000 0.989 26 M CB 0.832 33.437 32.600 0.009 0.000 1.447 26 M HN 0.067 nan 8.290 nan 0.000 0.511 27 I N -0.674 119.899 120.570 0.004 0.000 3.039 27 I HA -0.047 4.123 4.170 0.000 0.000 0.270 27 I C 1.943 178.061 176.117 0.002 0.000 1.150 27 I CA 0.606 61.908 61.300 0.002 0.000 1.448 27 I CB 0.231 38.232 38.000 0.001 0.000 1.197 27 I HN 0.213 nan 8.210 nan 0.000 0.450 28 E N 0.823 121.024 120.200 0.002 0.000 2.106 28 E HA -0.099 4.251 4.350 0.000 0.000 0.192 28 E C 1.113 177.714 176.600 0.002 0.000 0.984 28 E CA 0.981 57.382 56.400 0.001 0.000 0.806 28 E CB 0.142 29.842 29.700 0.001 0.000 0.750 28 E HN 0.461 nan 8.360 nan 0.000 0.458 64 N N -0.270 118.445 118.700 0.024 0.000 2.244 64 N HA -0.124 4.616 4.740 0.000 0.000 0.183 64 N C 0.694 176.209 175.510 0.008 0.000 1.016 64 N CA 1.791 54.850 53.050 0.015 0.000 0.866 64 N CB 0.118 38.612 38.487 0.013 0.000 0.980 64 N HN 0.527 nan 8.380 nan 0.000 0.430 65 T N -0.003 114.555 114.554 0.005 0.000 3.067 65 T HA 0.103 4.453 4.350 0.000 0.000 0.261 65 T C 1.881 176.572 174.700 -0.015 0.000 1.110 65 T CA 0.333 62.430 62.100 -0.006 0.000 1.113 65 T CB -0.018 68.845 68.868 -0.009 0.000 0.917 65 T HN 0.141 nan 8.240 nan 0.000 0.499 66 L N -0.005 121.212 121.223 -0.011 0.000 2.418 66 L HA 0.264 4.604 4.340 0.000 0.000 0.218 66 L C 2.166 179.030 176.870 -0.010 0.000 1.125 66 L CA 0.432 55.260 54.840 -0.020 0.000 0.835 66 L CB -0.317 41.734 42.059 -0.013 0.000 0.953 66 L HN 0.259 nan 8.230 nan 0.000 0.454 67 L N -0.955 120.267 121.223 -0.001 0.000 2.168 67 L HA -0.053 4.287 4.340 0.000 0.000 0.203 67 L C 2.279 179.147 176.870 -0.004 0.000 1.078 67 L CA 0.784 55.625 54.840 0.001 0.000 0.780 67 L CB -0.286 41.777 42.059 0.006 0.000 0.939 67 L HN 0.214 nan 8.230 nan 0.000 0.451 68 E N 0.312 120.508 120.200 -0.006 0.000 2.110 68 E HA -0.248 4.102 4.350 0.000 0.000 0.193 68 E C 2.112 178.704 176.600 -0.012 0.000 0.988 68 E CA 0.938 57.333 56.400 -0.008 0.000 0.804 68 E CB 0.040 29.735 29.700 -0.008 0.000 0.745 68 E HN 0.161 nan 8.360 nan 0.000 0.458 69 R N 0.191 120.680 120.500 -0.018 0.000 2.280 69 R HA 0.017 4.357 4.340 0.000 0.000 0.207 69 R C 1.489 177.776 176.300 -0.021 0.000 1.043 69 R CA 0.970 57.055 56.100 -0.024 0.000 1.006 69 R CB 0.074 30.352 30.300 -0.037 0.000 0.885 69 R HN 0.103 nan 8.270 nan 0.000 0.467 70 A N -0.903 121.907 122.820 -0.016 0.000 2.252 70 A HA 0.206 4.526 4.320 0.000 0.000 0.213 70 A C 1.661 179.240 177.584 -0.008 0.000 1.188 70 A CA 0.010 52.040 52.037 -0.012 0.000 0.863 70 A CB 0.050 19.045 19.000 -0.008 0.000 0.893 70 A HN 0.278 nan 8.150 nan 0.000 0.495 71 L N -0.759 120.459 121.223 -0.008 0.000 2.127 71 L HA -0.034 4.306 4.340 0.000 0.000 0.203 71 L C 1.499 178.365 176.870 -0.007 0.000 1.080 71 L CA 0.917 55.754 54.840 -0.006 0.000 0.768 71 L CB -0.328 41.728 42.059 -0.004 0.000 0.924 71 L HN 0.268 nan 8.230 nan 0.000 0.444 72 D N 0.101 120.496 120.400 -0.009 0.000 2.350 72 D HA -0.066 4.574 4.640 0.000 0.000 0.216 72 D C 0.114 176.408 176.300 -0.009 0.000 0.968 72 D CA 0.896 54.890 54.000 -0.009 0.000 0.894 72 D CB 0.047 40.841 40.800 -0.011 0.000 0.909 72 D HN 0.395 nan 8.370 nan 0.000 0.520 73 D N 0.000 120.394 120.400 -0.010 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 40.793 40.800 -0.012 0.000 0.000 73 D HN 0.000 nan 8.370 nan 0.000 0.000