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 2kdr_1_X DATA FIRST_RESID 1 DATA SEQUENCE SDAAARVTAI LSSLTVTQLL RRLHQWIS 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 4.470 4.470 -0.001 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 D N 3.895 124.294 120.400 -0.001 0.000 2.431 2 D HA 0.046 4.686 4.640 -0.001 0.000 0.227 2 D C 0.885 177.185 176.300 -0.001 0.000 1.030 2 D CA 0.410 54.409 54.000 -0.001 0.000 0.897 2 D CB 0.446 41.245 40.800 -0.001 0.000 1.058 2 D HN 0.219 8.589 8.370 -0.001 0.000 0.500 3 A N 0.363 123.182 122.820 -0.001 0.000 1.865 3 A HA -0.234 4.085 4.320 -0.001 0.000 0.217 3 A C 1.792 179.376 177.584 -0.001 0.000 1.191 3 A CA 2.836 54.873 52.037 -0.001 0.000 0.623 3 A CB -0.681 18.318 19.000 -0.000 0.000 0.826 3 A HN 0.200 8.350 8.150 -0.001 0.000 0.444 4 A N -1.947 120.873 122.820 -0.001 0.000 1.902 4 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 4 A C 1.740 179.324 177.584 -0.001 0.000 1.181 4 A CA 2.636 54.673 52.037 -0.001 0.000 0.623 4 A CB -0.881 18.119 19.000 -0.000 0.000 0.818 4 A HN 0.169 8.319 8.150 -0.001 0.000 0.443 5 A N -1.856 120.964 122.820 -0.001 0.000 1.930 5 A HA -0.312 4.007 4.320 -0.001 0.000 0.217 5 A C 1.984 179.568 177.584 -0.001 0.000 1.175 5 A CA 2.551 54.588 52.037 -0.001 0.000 0.627 5 A CB -0.717 18.282 19.000 -0.001 0.000 0.815 5 A HN -0.040 8.110 8.150 -0.001 0.000 0.443 6 R N -1.462 119.038 120.500 -0.001 0.000 2.096 6 R HA -0.329 4.010 4.340 -0.001 0.000 0.235 6 R C 2.410 178.709 176.300 -0.001 0.000 1.127 6 R CA 3.305 59.405 56.100 -0.001 0.000 0.968 6 R CB -0.061 30.239 30.300 -0.001 0.000 0.861 6 R HN 0.204 8.286 8.270 -0.001 0.187 0.440 7 V N -0.181 119.733 119.914 -0.001 0.000 2.407 7 V HA -0.414 3.706 4.120 -0.001 0.000 0.248 7 V C 1.902 177.996 176.094 -0.001 0.000 1.055 7 V CA 4.364 66.663 62.300 -0.001 0.000 1.049 7 V CB -0.555 31.267 31.823 -0.000 0.000 0.662 7 V HN -0.299 7.787 8.190 -0.001 0.103 0.455 8 T N 1.747 116.300 114.554 -0.001 0.000 2.821 8 T HA -0.382 3.968 4.350 -0.001 0.000 0.267 8 T C 1.616 176.316 174.700 -0.001 0.000 1.046 8 T CA 5.007 67.106 62.100 -0.001 0.000 1.139 8 T CB -0.244 68.623 68.868 -0.001 0.000 0.871 8 T HN -0.577 7.566 8.240 -0.001 0.097 0.454 9 A N 2.010 124.830 122.820 -0.001 0.000 1.898 9 A HA -0.230 4.089 4.320 -0.001 0.000 0.216 9 A C 1.813 179.396 177.584 -0.001 0.000 1.181 9 A CA 3.172 55.208 52.037 -0.001 0.000 0.620 9 A CB -0.972 18.027 19.000 -0.001 0.000 0.819 9 A HN -0.031 8.032 8.150 -0.001 0.086 0.442 10 I N -1.103 119.467 120.570 -0.001 0.000 2.208 10 I HA -0.521 3.648 4.170 -0.001 0.000 0.245 10 I C 1.780 177.897 176.117 -0.001 0.000 1.097 10 I CA 4.429 65.728 61.300 -0.001 0.000 1.363 10 I CB -0.085 37.915 38.000 -0.001 0.000 1.051 10 I HN -0.241 7.969 8.210 -0.001 0.000 0.413 11 L N -1.280 119.943 121.223 -0.001 0.000 2.093 11 L HA -0.470 3.870 4.340 -0.000 0.000 0.208 11 L C 1.598 178.468 176.870 -0.000 0.000 1.085 11 L CA 3.348 58.188 54.840 -0.000 0.000 0.755 11 L CB -0.225 41.834 42.059 -0.000 0.000 0.904 11 L HN -0.635 7.589 8.230 -0.001 0.005 0.435 12 S N -0.684 115.016 115.700 -0.001 0.000 2.370 12 S HA -0.414 4.056 4.470 -0.001 0.000 0.226 12 S C 2.273 176.872 174.600 -0.001 0.000 1.033 12 S CA 3.240 61.440 58.200 -0.001 0.000 1.011 12 S CB -0.264 62.935 63.200 -0.001 0.000 0.852 12 S HN -0.153 8.073 8.310 -0.001 0.084 0.457 13 S N 2.250 117.949 115.700 -0.001 0.000 2.382 13 S HA -0.299 4.170 4.470 -0.001 0.000 0.228 13 S C 1.988 176.588 174.600 -0.001 0.000 1.027 13 S CA 4.024 62.223 58.200 -0.001 0.000 0.991 13 S CB 0.007 63.206 63.200 -0.001 0.000 0.823 13 S HN -0.361 7.948 8.310 -0.001 0.000 0.469 14 L N 2.043 123.266 121.223 -0.001 0.000 2.046 14 L HA -0.231 4.109 4.340 -0.001 0.000 0.208 14 L C 1.876 178.747 176.870 0.001 0.000 1.077 14 L CA 3.312 58.152 54.840 0.000 0.000 0.747 14 L CB -0.264 41.795 42.059 0.000 0.000 0.896 14 L HN -0.481 7.668 8.230 -0.001 0.080 0.432 15 T N 1.868 116.422 114.554 0.001 0.000 2.720 15 T HA -0.362 4.158 4.350 0.003 -0.169 0.268 15 T C 2.286 176.987 174.700 0.002 0.000 1.037 15 T CA 4.414 66.515 62.100 0.002 0.000 1.144 15 T CB -0.442 68.426 68.868 0.000 0.000 0.864 15 T HN -0.386 7.854 8.240 0.000 0.000 0.444 16 V N 1.271 121.185 119.914 0.001 0.000 2.343 16 V HA -0.407 3.714 4.120 0.001 0.000 0.247 16 V C 1.822 177.918 176.094 0.003 0.000 1.051 16 V CA 4.457 66.757 62.300 0.001 0.000 1.036 16 V CB -0.808 31.015 31.823 -0.000 0.000 0.654 16 V HN -0.554 7.552 8.190 0.000 0.085 0.451 17 T N 2.341 116.896 114.554 0.002 0.000 2.788 17 T HA -0.496 3.854 4.350 0.001 0.000 0.268 17 T C 2.181 176.885 174.700 0.007 0.000 1.044 17 T CA 4.987 67.088 62.100 0.002 0.000 1.139 17 T CB -0.365 68.502 68.868 -0.001 0.000 0.867 17 T HN -0.265 7.900 8.240 0.001 0.075 0.454 18 Q N 1.590 121.394 119.800 0.008 0.000 2.050 18 Q HA -0.319 4.030 4.340 0.015 0.000 0.202 18 Q C 2.461 178.473 176.000 0.020 0.000 0.980 18 Q CA 3.375 59.186 55.803 0.014 0.000 0.840 18 Q CB -0.085 28.660 28.738 0.011 0.000 0.898 18 Q HN -0.406 7.860 8.270 0.006 0.008 0.424 19 L N -0.290 120.942 121.223 0.015 0.000 2.079 19 L HA -0.363 3.985 4.340 0.014 0.000 0.210 19 L C 2.044 178.929 176.870 0.026 0.000 1.081 19 L CA 3.665 58.514 54.840 0.015 0.000 0.752 19 L CB -0.230 41.831 42.059 0.004 0.000 0.896 19 L HN -0.372 7.864 8.230 0.010 0.000 0.433 20 L N -2.186 119.053 121.223 0.027 0.000 2.056 20 L HA -0.461 3.907 4.340 0.047 0.000 0.207 20 L C 2.162 179.075 176.870 0.071 0.000 1.078 20 L CA 3.349 58.214 54.840 0.042 0.000 0.749 20 L CB -0.684 41.390 42.059 0.024 0.000 0.901 20 L HN -0.401 7.747 8.230 0.018 0.093 0.433 21 R N -1.492 119.040 120.500 0.054 0.000 2.081 21 R HA -0.397 3.984 4.340 0.068 0.000 0.235 21 R C 2.613 178.982 176.300 0.116 0.000 1.131 21 R CA 4.055 60.199 56.100 0.072 0.000 0.960 21 R CB -0.327 29.997 30.300 0.040 0.000 0.856 21 R HN -0.282 7.923 8.270 0.034 0.086 0.436 22 R N -0.935 119.619 120.500 0.090 0.000 2.081 22 R HA -0.288 4.119 4.340 0.111 0.000 0.235 22 R C 2.454 178.837 176.300 0.139 0.000 1.131 22 R CA 3.565 59.727 56.100 0.103 0.000 0.960 22 R CB -0.198 30.140 30.300 0.063 0.000 0.856 22 R HN -0.236 8.073 8.270 0.065 0.000 0.436 23 L N -0.822 120.470 121.223 0.115 0.000 2.017 23 L HA -0.389 4.002 4.340 0.085 0.000 0.208 23 L C 1.367 178.357 176.870 0.200 0.000 1.073 23 L CA 3.312 58.225 54.840 0.121 0.000 0.745 23 L CB -0.319 41.784 42.059 0.073 0.000 0.894 23 L HN -0.301 7.982 8.230 0.088 0.000 0.432 24 H N -0.793 118.338 119.070 0.100 0.000 2.389 24 H HA -0.425 4.192 4.556 0.101 0.000 0.299 24 H C 1.931 177.325 175.328 0.109 0.000 1.081 24 H CA 4.234 60.340 56.048 0.096 0.000 1.345 24 H CB 0.502 30.299 29.762 0.058 0.000 1.393 24 H HN -0.130 8.309 8.280 0.265 0.000 0.520 25 Q N 0.262 120.183 119.800 0.201 0.000 2.135 25 Q HA -0.286 4.242 4.340 0.113 -0.121 0.204 25 Q C 2.003 178.060 176.000 0.095 0.000 0.981 25 Q CA 3.167 59.048 55.803 0.131 0.000 0.856 25 Q CB -0.416 28.407 28.738 0.142 0.000 0.902 25 Q HN -0.102 8.313 8.270 0.242 0.000 0.425 26 W N -1.004 120.280 121.300 -0.027 0.000 2.418 26 W HA -0.218 4.426 4.660 -0.026 0.000 0.292 26 W C 1.121 177.598 176.519 -0.069 0.000 1.213 26 W CA 2.568 59.892 57.345 -0.036 0.000 1.283 26 W CB 0.518 29.966 29.460 -0.019 0.000 1.119 26 W HN -0.523 7.750 8.180 0.328 0.104 0.542 27 I N -2.160 118.508 120.570 0.163 0.000 2.333 27 I HA -0.324 3.877 4.170 0.051 0.000 0.246 27 I C 1.117 177.121 176.117 -0.189 0.000 1.106 27 I CA 2.170 63.470 61.300 0.001 0.000 1.411 27 I CB 0.560 38.563 38.000 0.005 0.000 1.082 27 I HN -0.663 7.586 8.210 0.207 0.085 0.420 28 S N 0.000 115.536 115.700 -0.274 0.000 2.498 28 S HA 0.000 4.361 4.470 -0.182 0.000 0.327 28 S CA 0.000 58.059 58.200 -0.235 0.000 1.107 28 S CB 0.000 62.997 63.200 -0.339 0.000 0.593 28 S HN 0.000 8.005 8.310 -0.320 0.113 0.517