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 2pco_1_A DATA FIRST_RESID 1 DATA SEQUENCE SMWSGMWRRK LKKLRNALKK KLKGEK 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 1 S HA 0.000 3.983 4.470 -0.812 0.000 0.327 1 S C 0.000 174.243 174.600 -0.596 0.000 1.055 1 S CA 0.000 57.743 58.200 -0.762 0.000 1.107 1 S CB 0.000 62.527 63.200 -1.122 0.000 0.593 2 M N 2.267 121.504 119.600 -0.605 0.000 2.476 2 M HA 0.062 4.407 4.480 -0.225 0.000 0.262 2 M C 0.201 176.350 176.300 -0.251 0.000 1.111 2 M CA 0.873 56.012 55.300 -0.269 0.000 1.127 2 M CB 0.753 33.321 32.600 -0.054 0.000 1.376 2 M HN 0.310 8.117 8.290 -0.806 0.000 0.465 3 W N -0.799 120.262 121.300 -0.398 0.000 2.496 3 W HA 0.296 4.610 4.660 -0.576 0.000 0.327 3 W C -0.766 175.585 176.519 -0.279 0.000 1.086 3 W CA -1.829 55.174 57.345 -0.571 0.000 1.222 3 W CB 0.565 29.282 29.460 -1.238 0.000 1.304 3 W HN -0.545 6.999 8.180 -1.022 0.023 0.547 4 S N 4.131 119.794 115.700 -0.061 0.000 2.608 4 S HA -0.064 4.350 4.470 -0.095 0.000 0.261 4 S C 0.959 175.647 174.600 0.147 0.000 1.314 4 S CA -0.699 57.495 58.200 -0.009 0.000 0.992 4 S CB 1.133 64.341 63.200 0.013 0.000 0.935 4 S HN 0.219 8.490 8.310 -0.066 0.000 0.564 5 G N -0.997 107.866 108.800 0.105 0.000 2.476 5 G HA2 -0.200 3.881 3.960 0.202 0.000 0.218 5 G HA3 -0.200 3.825 3.960 0.107 0.000 0.218 5 G C 0.037 175.073 174.900 0.226 0.000 1.164 5 G CA 1.091 46.289 45.100 0.164 0.000 0.768 5 G HN 0.131 8.445 8.290 0.041 0.000 0.560 6 M N 1.567 121.276 119.600 0.182 0.000 2.184 6 M HA -0.053 4.540 4.480 0.188 0.000 0.351 6 M C -1.232 175.261 176.300 0.321 0.000 1.395 6 M CA 0.255 55.675 55.300 0.200 0.000 1.117 6 M CB 0.471 33.149 32.600 0.130 0.000 1.708 6 M HN -0.513 7.856 8.290 0.131 0.000 0.468 7 W N 6.633 127.978 121.300 0.075 0.000 5.536 7 W HA 0.145 4.843 4.660 0.064 0.000 0.165 7 W C -0.005 176.519 176.519 0.008 0.000 1.879 7 W CA 2.048 59.427 57.345 0.057 0.000 1.983 7 W CB 0.952 30.459 29.460 0.078 0.000 0.657 7 W HN 0.627 8.980 8.180 0.287 0.000 1.106 8 R N -0.075 120.417 120.500 -0.014 0.000 2.092 8 R HA -0.331 3.777 4.340 -0.387 0.000 0.231 8 R C 2.227 178.485 176.300 -0.070 0.000 1.119 8 R CA 3.954 59.939 56.100 -0.191 0.000 0.970 8 R CB -0.242 29.952 30.300 -0.176 0.000 0.864 8 R HN 0.369 8.697 8.270 0.097 0.000 0.440 9 R N -1.772 118.734 120.500 0.010 0.000 2.148 9 R HA -0.182 4.156 4.340 -0.004 0.000 0.223 9 R C 2.123 178.443 176.300 0.034 0.000 1.088 9 R CA 3.283 59.395 56.100 0.020 0.000 0.985 9 R CB -0.507 29.817 30.300 0.040 0.000 0.880 9 R HN 0.262 8.564 8.270 0.053 0.000 0.451 10 K N 0.249 120.692 120.400 0.072 0.000 2.103 10 K HA -0.204 4.156 4.320 0.068 0.000 0.204 10 K C 2.082 178.716 176.600 0.057 0.000 1.052 10 K CA 3.252 59.591 56.287 0.087 0.000 0.945 10 K CB -0.390 32.202 32.500 0.153 0.000 0.722 10 K HN -0.080 8.108 8.250 0.108 0.127 0.443 11 L N -1.164 120.072 121.223 0.022 0.000 2.156 11 L HA -0.347 4.000 4.340 0.012 0.000 0.208 11 L C 1.577 178.427 176.870 -0.033 0.000 1.095 11 L CA 3.030 57.855 54.840 -0.025 0.000 0.770 11 L CB -0.243 41.740 42.059 -0.126 0.000 0.914 11 L HN 0.246 8.393 8.230 0.005 0.087 0.439 12 K N -0.327 120.051 120.400 -0.037 0.000 2.057 12 K HA -0.371 3.925 4.320 -0.040 0.000 0.206 12 K C 1.809 178.402 176.600 -0.011 0.000 1.050 12 K CA 3.622 59.891 56.287 -0.030 0.000 0.935 12 K CB -0.324 32.157 32.500 -0.032 0.000 0.715 12 K HN 0.078 8.118 8.250 -0.039 0.186 0.439 13 K N -0.426 119.976 120.400 0.003 0.000 2.057 13 K HA -0.273 4.051 4.320 0.006 0.000 0.206 13 K C 2.272 178.878 176.600 0.010 0.000 1.050 13 K CA 3.092 59.385 56.287 0.010 0.000 0.935 13 K CB -0.107 32.406 32.500 0.021 0.000 0.715 13 K HN -0.363 7.707 8.250 0.009 0.185 0.439 14 L N -0.558 120.673 121.223 0.014 0.000 1.994 14 L HA -0.382 3.969 4.340 0.018 0.000 0.208 14 L C 1.685 178.558 176.870 0.004 0.000 1.071 14 L CA 3.054 57.903 54.840 0.015 0.000 0.745 14 L CB -0.329 41.744 42.059 0.024 0.000 0.892 14 L HN 0.050 8.109 8.230 0.017 0.181 0.431 15 R N -1.535 118.962 120.500 -0.005 0.000 2.094 15 R HA -0.528 3.807 4.340 -0.009 0.000 0.239 15 R C 2.334 178.629 176.300 -0.007 0.000 1.137 15 R CA 4.081 60.175 56.100 -0.011 0.000 0.943 15 R CB -0.542 29.745 30.300 -0.022 0.000 0.850 15 R HN 0.279 8.435 8.270 -0.009 0.108 0.433 16 N N -0.986 117.710 118.700 -0.007 0.000 2.061 16 N HA -0.313 4.423 4.740 -0.007 0.000 0.193 16 N C 1.919 177.429 175.510 -0.001 0.000 1.030 16 N CA 3.365 56.413 53.050 -0.004 0.000 0.856 16 N CB 0.183 38.669 38.487 -0.003 0.000 1.023 16 N HN -0.047 8.329 8.380 -0.007 0.000 0.424 17 A N -0.197 122.624 122.820 0.002 0.000 1.930 17 A HA -0.222 4.101 4.320 0.004 0.000 0.217 17 A C 2.248 179.834 177.584 0.003 0.000 1.175 17 A CA 2.884 54.923 52.037 0.004 0.000 0.627 17 A CB -0.654 18.351 19.000 0.008 0.000 0.815 17 A HN 0.146 8.122 8.150 0.003 0.177 0.443 18 L N -1.056 120.169 121.223 0.003 0.000 2.056 18 L HA -0.309 4.034 4.340 0.004 0.000 0.207 18 L C 1.701 178.571 176.870 -0.000 0.000 1.078 18 L CA 2.919 57.761 54.840 0.002 0.000 0.749 18 L CB -0.299 41.761 42.059 0.001 0.000 0.901 18 L HN 0.233 8.269 8.230 0.002 0.195 0.433 19 K N -1.114 119.285 120.400 -0.002 0.000 2.097 19 K HA -0.401 3.917 4.320 -0.004 0.000 0.205 19 K C 2.073 178.672 176.600 -0.002 0.000 1.050 19 K CA 3.546 59.831 56.287 -0.003 0.000 0.938 19 K CB -0.256 32.241 32.500 -0.006 0.000 0.718 19 K HN 0.178 8.345 8.250 -0.003 0.081 0.442 20 K N -0.663 119.737 120.400 -0.001 0.000 2.057 20 K HA -0.311 4.009 4.320 -0.001 0.000 0.207 20 K C 2.237 178.837 176.600 0.001 0.000 1.049 20 K CA 3.604 59.891 56.287 0.000 0.000 0.931 20 K CB -0.158 32.343 32.500 0.001 0.000 0.714 20 K HN -0.040 8.124 8.250 -0.001 0.086 0.440 21 K N -1.976 118.425 120.400 0.001 0.000 2.103 21 K HA -0.267 4.054 4.320 0.002 0.000 0.204 21 K C 2.578 179.179 176.600 0.001 0.000 1.052 21 K CA 2.783 59.072 56.287 0.002 0.000 0.945 21 K CB -0.081 32.421 32.500 0.003 0.000 0.722 21 K HN -0.211 7.955 8.250 0.002 0.085 0.443 22 L N -1.939 119.285 121.223 0.000 0.000 2.072 22 L HA -0.219 4.121 4.340 0.000 0.000 0.205 22 L C 1.201 178.070 176.870 -0.001 0.000 1.079 22 L CA 2.438 57.278 54.840 -0.000 0.000 0.752 22 L CB -0.038 42.021 42.059 -0.001 0.000 0.906 22 L HN -0.111 7.915 8.230 0.000 0.204 0.436 23 K N -3.608 116.791 120.400 -0.001 0.000 2.005 23 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 23 K C 0.597 177.197 176.600 -0.001 0.000 1.044 23 K CA 1.555 57.841 56.287 -0.001 0.000 0.942 23 K CB 1.692 34.191 32.500 -0.002 0.000 0.727 23 K HN 0.027 8.173 8.250 -0.001 0.104 0.439 24 G N -2.756 106.044 108.800 -0.000 0.000 4.142 24 G HA2 -0.139 3.821 3.960 0.001 0.000 0.131 24 G HA3 -0.139 3.821 3.960 0.000 0.000 0.131 24 G C -1.494 173.406 174.900 0.001 0.000 2.153 24 G CA 0.473 45.573 45.100 0.000 0.000 0.993 24 G HN -0.108 8.079 8.290 -0.000 0.103 0.294 25 E N -0.974 119.226 120.200 0.000 0.000 2.932 25 E HA 0.026 4.377 4.350 0.001 0.000 0.275 25 E C -0.610 175.990 176.600 0.000 0.000 1.151 25 E CA -0.155 56.245 56.400 0.001 0.000 1.978 25 E CB 0.618 30.318 29.700 0.001 0.000 2.499 25 E HN -0.060 8.300 8.360 -0.000 0.000 1.028 26 K N 0.000 120.400 120.400 -0.000 0.000 2.780 26 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 26 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 26 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 26 K HN 0.000 8.250 8.250 -0.000 0.000 0.543