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 1vq5_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 0.000 176.058 176.117 -0.098 0.000 1.063 12 I CA 0.000 61.249 61.300 -0.084 0.000 1.566 12 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 13 P HA 0.055 nan 4.420 nan 0.000 0.264 13 P C 0.855 178.052 177.300 -0.172 0.000 1.179 13 P CA 0.386 63.426 63.100 -0.099 0.000 0.763 13 P CB 0.790 32.414 31.700 -0.127 0.000 0.806 14 E N 1.887 122.081 120.200 -0.011 0.000 2.153 14 E HA -0.157 4.193 4.350 0.000 0.000 0.194 14 E C 1.646 178.254 176.600 0.012 0.000 0.988 14 E CA 0.982 57.383 56.400 0.002 0.000 0.811 14 E CB -0.274 29.464 29.700 0.063 0.000 0.746 14 E HN 0.715 nan 8.360 nan 0.000 0.466 15 W N 1.739 123.039 121.300 -0.000 0.000 2.425 15 W HA -0.034 4.626 4.660 -0.000 0.000 0.277 15 W C 1.112 177.631 176.519 -0.000 0.000 1.231 15 W CA 0.463 57.808 57.345 -0.000 0.000 1.248 15 W CB -0.420 29.040 29.460 -0.000 0.000 1.117 15 W HN -0.103 nan 8.180 nan 0.000 0.568 16 K N 0.745 120.555 120.400 -0.982 0.000 2.288 16 K HA -0.082 4.238 4.320 0.000 0.000 0.201 16 K C 2.241 178.614 176.600 -0.379 0.000 1.048 16 K CA 1.232 56.960 56.287 -0.931 0.000 0.956 16 K CB -0.050 31.822 32.500 -1.047 0.000 0.746 16 K HN 0.288 nan 8.250 nan 0.000 0.461 17 Q N 0.395 120.046 119.800 -0.248 0.000 2.165 17 Q HA -0.065 4.275 4.340 0.000 0.000 0.197 17 Q C 1.608 177.570 176.000 -0.063 0.000 0.952 17 Q CA 0.836 56.562 55.803 -0.128 0.000 0.848 17 Q CB 0.232 28.914 28.738 -0.093 0.000 0.931 17 Q HN 0.307 nan 8.270 nan 0.000 0.470 18 E N 0.747 120.932 120.200 -0.024 0.000 2.153 18 E HA -0.225 4.125 4.350 0.000 0.000 0.194 18 E C 1.737 178.355 176.600 0.029 0.000 0.988 18 E CA 1.021 57.434 56.400 0.022 0.000 0.811 18 E CB 0.129 29.869 29.700 0.066 0.000 0.746 18 E HN 0.213 nan 8.360 nan 0.000 0.466 19 E N 0.590 120.808 120.200 0.031 0.000 2.046 19 E HA -0.116 4.234 4.350 0.000 0.000 0.190 19 E C 1.967 178.570 176.600 0.005 0.000 0.982 19 E CA 0.769 57.197 56.400 0.046 0.000 0.800 19 E CB -0.023 29.729 29.700 0.087 0.000 0.756 19 E HN -0.009 nan 8.360 nan 0.000 0.449 20 V N 1.861 121.754 119.914 -0.036 0.000 2.688 20 V HA -0.245 3.875 4.120 0.000 0.000 0.256 20 V C 1.530 177.613 176.094 -0.019 0.000 1.084 20 V CA 2.015 64.294 62.300 -0.036 0.000 1.103 20 V CB -0.550 31.236 31.823 -0.061 0.000 0.688 20 V HN 0.313 nan 8.190 nan 0.000 0.480 21 D N 0.534 120.926 120.400 -0.012 0.000 2.146 21 D HA -0.011 4.629 4.640 0.000 0.000 0.209 21 D C 2.318 178.621 176.300 0.004 0.000 0.973 21 D CA 1.469 55.466 54.000 -0.005 0.000 0.860 21 D CB -0.312 40.486 40.800 -0.002 0.000 1.015 21 D HN 0.393 nan 8.370 nan 0.000 0.465 22 A N 1.173 124.001 122.820 0.013 0.000 1.997 22 A HA -0.206 4.114 4.320 0.000 0.000 0.221 22 A C 2.320 179.913 177.584 0.015 0.000 1.172 22 A CA 1.196 53.244 52.037 0.018 0.000 0.645 22 A CB -0.816 18.202 19.000 0.030 0.000 0.813 22 A HN 0.230 nan 8.150 nan 0.000 0.454 23 I N -0.993 119.584 120.570 0.013 0.000 2.162 23 I HA -0.161 4.009 4.170 0.000 0.000 0.238 23 I C 2.274 178.394 176.117 0.005 0.000 1.076 23 I CA 0.989 62.295 61.300 0.010 0.000 1.353 23 I CB -0.462 37.542 38.000 0.008 0.000 1.063 23 I HN 0.130 nan 8.210 nan 0.000 0.408 24 V N 0.875 120.790 119.914 0.000 0.000 2.546 24 V HA -0.306 3.814 4.120 0.000 0.000 0.254 24 V C 2.374 178.469 176.094 0.001 0.000 1.076 24 V CA 1.803 64.102 62.300 -0.002 0.000 1.087 24 V CB -0.727 31.093 31.823 -0.005 0.000 0.674 24 V HN 0.442 nan 8.190 nan 0.000 0.470 25 E N -0.342 119.860 120.200 0.003 0.000 2.007 25 E HA -0.217 4.133 4.350 0.000 0.000 0.194 25 E C 2.318 178.921 176.600 0.005 0.000 0.999 25 E CA 1.638 58.041 56.400 0.004 0.000 0.811 25 E CB -0.174 29.529 29.700 0.006 0.000 0.762 25 E HN 0.501 nan 8.360 nan 0.000 0.450 26 M N 0.433 120.037 119.600 0.006 0.000 2.108 26 M HA -0.214 4.266 4.480 0.000 0.000 0.261 26 M C 2.326 178.628 176.300 0.005 0.000 1.066 26 M CA 1.312 56.616 55.300 0.006 0.000 1.107 26 M CB -0.337 32.268 32.600 0.008 0.000 1.356 26 M HN 0.211 nan 8.290 nan 0.000 0.406 27 I N -0.024 120.549 120.570 0.004 0.000 2.151 27 I HA -0.331 3.839 4.170 0.000 0.000 0.243 27 I C 2.271 178.389 176.117 0.002 0.000 1.080 27 I CA 1.642 62.944 61.300 0.003 0.000 1.339 27 I CB -0.524 37.477 38.000 0.001 0.000 1.039 27 I HN 0.377 nan 8.210 nan 0.000 0.409 28 E N 0.472 120.673 120.200 0.001 0.000 2.077 28 E HA -0.140 4.210 4.350 0.000 0.000 0.193 28 E C 1.288 177.889 176.600 0.002 0.000 0.989 28 E CA 1.280 57.680 56.400 0.001 0.000 0.800 28 E CB 0.043 29.744 29.700 0.001 0.000 0.746 28 E HN 0.553 nan 8.360 nan 0.000 0.452 64 N N -0.001 118.716 118.700 0.028 0.000 2.272 64 N HA -0.192 4.548 4.740 0.000 0.000 0.185 64 N C 1.266 176.781 175.510 0.009 0.000 1.014 64 N CA 1.889 54.949 53.050 0.017 0.000 0.870 64 N CB 0.077 38.573 38.487 0.015 0.000 0.975 64 N HN 0.611 nan 8.380 nan 0.000 0.433 65 T N -0.766 113.793 114.554 0.008 0.000 2.985 65 T HA 0.053 4.403 4.350 0.000 0.000 0.266 65 T C 1.860 176.549 174.700 -0.018 0.000 1.076 65 T CA 0.440 62.536 62.100 -0.006 0.000 1.135 65 T CB -0.215 68.648 68.868 -0.009 0.000 0.890 65 T HN 0.137 nan 8.240 nan 0.000 0.480 66 L N -0.007 121.207 121.223 -0.013 0.000 2.270 66 L HA 0.227 4.567 4.340 0.000 0.000 0.210 66 L C 2.525 179.388 176.870 -0.013 0.000 1.104 66 L CA 0.490 55.315 54.840 -0.025 0.000 0.804 66 L CB -0.458 41.591 42.059 -0.017 0.000 0.937 66 L HN 0.244 nan 8.230 nan 0.000 0.450 67 L N -0.483 120.739 121.223 -0.001 0.000 2.023 67 L HA -0.139 4.201 4.340 0.000 0.000 0.205 67 L C 2.452 179.319 176.870 -0.005 0.000 1.073 67 L CA 1.220 56.060 54.840 0.001 0.000 0.745 67 L CB -0.571 41.492 42.059 0.006 0.000 0.900 67 L HN 0.231 nan 8.230 nan 0.000 0.435 68 E N 0.123 120.319 120.200 -0.006 0.000 2.097 68 E HA -0.291 4.059 4.350 0.000 0.000 0.196 68 E C 2.228 178.820 176.600 -0.013 0.000 1.000 68 E CA 1.272 57.667 56.400 -0.008 0.000 0.804 68 E CB -0.121 29.574 29.700 -0.008 0.000 0.740 68 E HN 0.210 nan 8.360 nan 0.000 0.454 69 R N 1.020 121.509 120.500 -0.019 0.000 2.080 69 R HA -0.173 4.167 4.340 0.000 0.000 0.236 69 R C 2.129 178.417 176.300 -0.022 0.000 1.137 69 R CA 1.872 57.956 56.100 -0.026 0.000 0.943 69 R CB -0.808 29.468 30.300 -0.039 0.000 0.846 69 R HN 0.190 nan 8.270 nan 0.000 0.431 70 A N 0.530 123.339 122.820 -0.019 0.000 1.851 70 A HA -0.157 4.163 4.320 0.000 0.000 0.216 70 A C 2.304 179.882 177.584 -0.010 0.000 1.195 70 A CA 1.844 53.873 52.037 -0.014 0.000 0.622 70 A CB -0.909 18.085 19.000 -0.009 0.000 0.831 70 A HN 0.358 nan 8.150 nan 0.000 0.444 71 L N -0.321 120.898 121.223 -0.008 0.000 1.997 71 L HA -0.276 4.064 4.340 0.000 0.000 0.216 71 L C 2.028 178.894 176.870 -0.007 0.000 1.074 71 L CA 1.821 56.657 54.840 -0.006 0.000 0.763 71 L CB -0.998 41.058 42.059 -0.004 0.000 0.890 71 L HN 0.375 nan 8.230 nan 0.000 0.434 72 D N -0.037 120.357 120.400 -0.009 0.000 2.354 72 D HA -0.092 4.548 4.640 0.000 0.000 0.216 72 D C 0.450 176.744 176.300 -0.010 0.000 0.970 72 D CA 0.923 54.917 54.000 -0.010 0.000 0.905 72 D CB -0.050 40.742 40.800 -0.012 0.000 0.903 72 D HN 0.470 nan 8.370 nan 0.000 0.508 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