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 1w2b_1_G DATA FIRST_RESID 12 DATA SEQUENCE IPEWKQEEVD AIVEMIESXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XRNTLLERAL DDV 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 0.000 176.076 176.117 -0.068 0.000 1.063 12 I CA 0.000 61.263 61.300 -0.063 0.000 1.566 12 I CB 0.000 37.979 38.000 -0.034 0.000 1.214 13 P HA 0.144 nan 4.420 nan 0.000 0.267 13 P C 0.827 178.030 177.300 -0.161 0.000 1.209 13 P CA 0.283 63.347 63.100 -0.060 0.000 0.763 13 P CB 0.727 32.402 31.700 -0.042 0.000 0.816 14 E N 2.266 122.460 120.200 -0.011 0.000 2.160 14 E HA -0.173 4.177 4.350 0.000 0.000 0.195 14 E C 1.479 178.069 176.600 -0.017 0.000 0.991 14 E CA 1.046 57.440 56.400 -0.011 0.000 0.810 14 E CB -0.194 29.538 29.700 0.053 0.000 0.742 14 E HN 0.718 nan 8.360 nan 0.000 0.466 15 W N 1.572 122.872 121.300 -0.000 0.000 2.465 15 W HA -0.037 4.623 4.660 -0.000 0.000 0.268 15 W C 1.159 177.678 176.519 -0.000 0.000 1.242 15 W CA 0.426 57.771 57.345 -0.000 0.000 1.248 15 W CB -0.396 29.064 29.460 -0.000 0.000 1.118 15 W HN -0.082 nan 8.180 nan 0.000 0.587 16 K N 0.934 120.647 120.400 -1.145 0.000 2.031 16 K HA -0.130 4.190 4.320 0.000 0.000 0.205 16 K C 2.327 178.672 176.600 -0.425 0.000 1.049 16 K CA 1.761 57.419 56.287 -1.049 0.000 0.939 16 K CB -0.337 31.532 32.500 -1.052 0.000 0.717 16 K HN 0.186 nan 8.250 nan 0.000 0.438 17 Q N 0.825 120.445 119.800 -0.300 0.000 2.084 17 Q HA -0.174 4.166 4.340 0.000 0.000 0.202 17 Q C 1.849 177.793 176.000 -0.092 0.000 0.978 17 Q CA 1.342 57.050 55.803 -0.158 0.000 0.844 17 Q CB -0.010 28.660 28.738 -0.114 0.000 0.898 17 Q HN 0.358 nan 8.270 nan 0.000 0.426 18 E N 0.339 120.503 120.200 -0.060 0.000 2.204 18 E HA -0.209 4.141 4.350 0.000 0.000 0.195 18 E C 1.755 178.360 176.600 0.009 0.000 0.990 18 E CA 0.851 57.250 56.400 -0.001 0.000 0.821 18 E CB 0.147 29.876 29.700 0.048 0.000 0.750 18 E HN 0.241 nan 8.360 nan 0.000 0.477 19 E N 0.446 120.643 120.200 -0.004 0.000 2.008 19 E HA -0.126 4.224 4.350 0.000 0.000 0.191 19 E C 2.035 178.626 176.600 -0.015 0.000 0.986 19 E CA 0.939 57.349 56.400 0.018 0.000 0.807 19 E CB -0.244 29.477 29.700 0.036 0.000 0.766 19 E HN -0.041 nan 8.360 nan 0.000 0.450 20 V N 2.064 121.945 119.914 -0.055 0.000 2.280 20 V HA -0.399 3.721 4.120 0.000 0.000 0.258 20 V C 1.905 177.982 176.094 -0.027 0.000 1.081 20 V CA 2.416 64.687 62.300 -0.049 0.000 1.070 20 V CB -0.705 31.076 31.823 -0.071 0.000 0.666 20 V HN 0.387 nan 8.190 nan 0.000 0.450 21 D N -0.001 120.384 120.400 -0.024 0.000 2.077 21 D HA -0.115 4.525 4.640 0.000 0.000 0.196 21 D C 2.264 178.562 176.300 -0.003 0.000 0.986 21 D CA 1.725 55.717 54.000 -0.013 0.000 0.829 21 D CB -0.467 40.327 40.800 -0.011 0.000 0.983 21 D HN 0.468 nan 8.370 nan 0.000 0.453 22 A N 1.015 123.838 122.820 0.005 0.000 1.986 22 A HA -0.192 4.128 4.320 0.000 0.000 0.220 22 A C 2.373 179.963 177.584 0.010 0.000 1.171 22 A CA 1.117 53.162 52.037 0.012 0.000 0.640 22 A CB -0.809 18.205 19.000 0.024 0.000 0.811 22 A HN 0.243 nan 8.150 nan 0.000 0.451 23 I N -0.757 119.817 120.570 0.007 0.000 2.286 23 I HA -0.165 4.005 4.170 0.000 0.000 0.245 23 I C 2.187 178.305 176.117 0.001 0.000 1.104 23 I CA 0.999 62.302 61.300 0.006 0.000 1.397 23 I CB -0.306 37.695 38.000 0.001 0.000 1.072 23 I HN 0.144 nan 8.210 nan 0.000 0.417 24 V N 0.551 120.463 119.914 -0.003 0.000 2.667 24 V HA -0.225 3.895 4.120 0.000 0.000 0.252 24 V C 2.379 178.472 176.094 -0.001 0.000 1.065 24 V CA 1.543 63.840 62.300 -0.004 0.000 1.083 24 V CB -0.620 31.198 31.823 -0.008 0.000 0.692 24 V HN 0.429 nan 8.190 nan 0.000 0.468 25 E N 0.031 120.232 120.200 0.001 0.000 2.051 25 E HA -0.203 4.147 4.350 0.000 0.000 0.192 25 E C 2.146 178.749 176.600 0.004 0.000 0.991 25 E CA 1.410 57.811 56.400 0.003 0.000 0.799 25 E CB -0.093 29.610 29.700 0.005 0.000 0.748 25 E HN 0.513 nan 8.360 nan 0.000 0.449 26 M N 0.000 119.603 119.600 0.005 0.000 2.595 26 M HA 0.033 4.513 4.480 0.000 0.000 0.248 26 M C 1.619 177.921 176.300 0.004 0.000 1.119 26 M CA 0.493 55.797 55.300 0.006 0.000 1.079 26 M CB 0.352 32.956 32.600 0.008 0.000 1.472 26 M HN 0.154 nan 8.290 nan 0.000 0.501 27 I N -0.772 119.799 120.570 0.003 0.000 3.427 27 I HA -0.092 4.078 4.170 0.000 0.000 0.288 27 I C 2.049 178.166 176.117 0.000 0.000 1.249 27 I CA 0.599 61.900 61.300 0.001 0.000 1.421 27 I CB 0.075 38.075 38.000 -0.000 0.000 1.086 27 I HN 0.281 nan 8.210 nan 0.000 0.448 28 E N 0.621 120.821 120.200 0.000 0.000 2.170 28 E HA -0.060 4.290 4.350 0.000 0.000 0.191 28 E C 0.989 177.589 176.600 0.001 0.000 0.981 28 E CA 0.530 56.929 56.400 0.000 0.000 0.830 28 E CB 0.397 30.097 29.700 -0.000 0.000 0.775 28 E HN 0.432 nan 8.360 nan 0.000 0.470 64 N N 0.124 118.839 118.700 0.026 0.000 2.069 64 N HA -0.218 4.522 4.740 0.000 0.000 0.191 64 N C 1.349 176.863 175.510 0.007 0.000 1.031 64 N CA 2.142 55.201 53.050 0.015 0.000 0.852 64 N CB -0.064 38.431 38.487 0.013 0.000 1.018 64 N HN 0.662 nan 8.380 nan 0.000 0.423 65 T N 0.465 115.022 114.554 0.006 0.000 2.759 65 T HA -0.107 4.243 4.350 0.000 0.000 0.269 65 T C 1.930 176.619 174.700 -0.018 0.000 1.042 65 T CA 0.877 62.974 62.100 -0.007 0.000 1.140 65 T CB -0.572 68.291 68.868 -0.009 0.000 0.864 65 T HN 0.166 nan 8.240 nan 0.000 0.455 66 L N 0.014 121.228 121.223 -0.015 0.000 2.217 66 L HA 0.128 4.468 4.340 0.000 0.000 0.211 66 L C 2.606 179.467 176.870 -0.016 0.000 1.107 66 L CA 0.713 55.536 54.840 -0.028 0.000 0.783 66 L CB -0.525 41.523 42.059 -0.019 0.000 0.919 66 L HN 0.290 nan 8.230 nan 0.000 0.442 67 L N -0.763 120.458 121.223 -0.004 0.000 2.084 67 L HA -0.099 4.241 4.340 0.000 0.000 0.202 67 L C 2.358 179.224 176.870 -0.006 0.000 1.074 67 L CA 0.973 55.812 54.840 -0.002 0.000 0.757 67 L CB -0.584 41.478 42.059 0.005 0.000 0.918 67 L HN 0.176 nan 8.230 nan 0.000 0.444 68 E N 0.173 120.369 120.200 -0.006 0.000 2.171 68 E HA -0.288 4.062 4.350 0.000 0.000 0.197 68 E C 2.194 178.786 176.600 -0.013 0.000 0.997 68 E CA 1.192 57.587 56.400 -0.008 0.000 0.810 68 E CB -0.051 29.645 29.700 -0.008 0.000 0.738 68 E HN 0.205 nan 8.360 nan 0.000 0.467 69 R N 0.907 121.396 120.500 -0.019 0.000 2.061 69 R HA -0.046 4.294 4.340 0.000 0.000 0.230 69 R C 2.067 178.354 176.300 -0.022 0.000 1.140 69 R CA 1.656 57.740 56.100 -0.025 0.000 0.940 69 R CB -0.684 29.593 30.300 -0.038 0.000 0.839 69 R HN 0.129 nan 8.270 nan 0.000 0.429 70 A N 0.319 123.127 122.820 -0.020 0.000 2.070 70 A HA -0.061 4.259 4.320 0.000 0.000 0.220 70 A C 2.107 179.684 177.584 -0.011 0.000 1.159 70 A CA 1.258 53.286 52.037 -0.016 0.000 0.656 70 A CB -0.546 18.447 19.000 -0.012 0.000 0.800 70 A HN 0.349 nan 8.150 nan 0.000 0.453 71 L N -1.032 120.186 121.223 -0.010 0.000 2.049 71 L HA -0.095 4.245 4.340 0.000 0.000 0.203 71 L C 1.920 178.785 176.870 -0.008 0.000 1.074 71 L CA 1.138 55.974 54.840 -0.007 0.000 0.749 71 L CB -0.779 41.276 42.059 -0.006 0.000 0.907 71 L HN 0.269 nan 8.230 nan 0.000 0.439 72 D N 0.355 120.749 120.400 -0.010 0.000 2.280 72 D HA -0.144 4.496 4.640 0.000 0.000 0.206 72 D C 0.782 177.075 176.300 -0.010 0.000 0.988 72 D CA 1.067 55.061 54.000 -0.010 0.000 0.886 72 D CB -0.022 40.771 40.800 -0.013 0.000 0.914 72 D HN 0.410 nan 8.370 nan 0.000 0.473 73 D N -0.502 119.891 120.400 -0.012 0.000 2.301 73 D HA 0.486 5.126 4.640 0.000 0.000 0.287 73 D C 0.882 177.177 176.300 -0.008 0.000 1.179 73 D CA -0.077 53.916 54.000 -0.011 0.000 1.060 73 D CB 0.468 41.260 40.800 -0.014 0.000 1.135 73 D HN 0.077 nan 8.370 nan 0.000 0.531 74 V N 0.000 119.909 119.914 -0.008 0.000 2.409 74 V HA 0.000 4.120 4.120 0.000 0.000 0.244 74 V CA 0.000 nan 62.300 nan 0.000 1.235 74 V CB 0.000 nan 31.823 nan 0.000 1.184 74 V HN 0.000 nan 8.190 nan 0.000 0.556