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 1dtc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQDIISTIG DLVKWIIDTV NKFTKK 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 M HA 0.000 4.482 4.480 0.003 0.000 0.227 1 M C 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 A N 0.284 123.104 122.820 -0.001 0.000 1.892 2 A HA -0.244 4.074 4.320 -0.003 0.000 0.218 2 A C 1.554 179.135 177.584 -0.005 0.000 1.188 2 A CA 3.220 55.256 52.037 -0.003 0.000 0.631 2 A CB -1.213 17.785 19.000 -0.004 0.000 0.822 2 A HN 0.328 8.478 8.150 -0.001 0.000 0.447 3 Q N -2.309 117.488 119.800 -0.004 0.000 2.096 3 Q HA -0.349 3.986 4.340 -0.009 0.000 0.204 3 Q C 2.403 178.400 176.000 -0.006 0.000 0.982 3 Q CA 3.697 59.497 55.803 -0.006 0.000 0.850 3 Q CB -0.576 28.159 28.738 -0.004 0.000 0.901 3 Q HN 0.582 8.850 8.270 -0.003 0.000 0.422 4 D N 1.009 121.408 120.400 -0.002 0.000 2.117 4 D HA -0.218 4.423 4.640 0.001 0.000 0.198 4 D C 2.350 178.651 176.300 0.000 0.000 0.982 4 D CA 3.678 57.679 54.000 0.001 0.000 0.828 4 D CB -0.453 40.350 40.800 0.006 0.000 0.967 4 D HN -0.677 7.605 8.370 -0.001 0.088 0.464 5 I N 0.508 121.078 120.570 -0.001 0.000 2.163 5 I HA -0.574 3.597 4.170 0.002 0.000 0.243 5 I C 1.784 177.894 176.117 -0.010 0.000 1.085 5 I CA 4.407 65.705 61.300 -0.002 0.000 1.347 5 I CB -0.098 37.901 38.000 -0.001 0.000 1.044 5 I HN 0.286 8.496 8.210 -0.001 0.000 0.408 6 I N -0.134 120.428 120.570 -0.014 0.000 2.179 6 I HA -0.642 3.512 4.170 -0.025 0.000 0.242 6 I C 1.916 178.013 176.117 -0.033 0.000 1.088 6 I CA 4.716 66.002 61.300 -0.023 0.000 1.357 6 I CB -0.407 37.580 38.000 -0.020 0.000 1.051 6 I HN 0.470 8.565 8.210 -0.010 0.109 0.409 7 S N 0.795 116.479 115.700 -0.026 0.000 2.359 7 S HA -0.341 4.103 4.470 -0.044 0.000 0.224 7 S C 2.024 176.600 174.600 -0.040 0.000 1.035 7 S CA 4.526 62.706 58.200 -0.032 0.000 1.018 7 S CB -0.482 62.709 63.200 -0.015 0.000 0.876 7 S HN 0.386 8.572 8.310 -0.018 0.113 0.448 8 T N 5.891 120.434 114.554 -0.019 0.000 2.674 8 T HA -0.306 4.191 4.350 0.007 -0.142 0.265 8 T C 1.956 176.631 174.700 -0.041 0.000 1.039 8 T CA 4.999 67.094 62.100 -0.008 0.000 1.150 8 T CB -0.247 68.631 68.868 0.016 0.000 0.864 8 T HN 0.082 8.204 8.240 -0.011 0.111 0.427 9 I N 0.872 121.416 120.570 -0.043 0.000 2.208 9 I HA -0.580 3.559 4.170 -0.051 0.000 0.245 9 I C 1.810 177.859 176.117 -0.114 0.000 1.097 9 I CA 4.173 65.437 61.300 -0.060 0.000 1.363 9 I CB -0.478 37.498 38.000 -0.041 0.000 1.051 9 I HN 0.516 8.598 8.210 -0.029 0.110 0.413 10 G N -0.337 108.391 108.800 -0.120 0.000 2.446 10 G HA2 -0.457 3.408 3.960 -0.157 0.000 0.217 10 G HA3 -0.457 3.419 3.960 -0.140 0.000 0.217 10 G C 0.858 175.572 174.900 -0.309 0.000 1.168 10 G CA 2.475 47.473 45.100 -0.170 0.000 0.771 10 G HN 0.532 8.593 8.290 -0.086 0.177 0.551 11 D N 3.141 123.349 120.400 -0.319 0.000 2.123 11 D HA -0.266 3.889 4.640 -0.809 0.000 0.196 11 D C 2.651 178.322 176.300 -1.050 0.000 0.992 11 D CA 3.377 57.019 54.000 -0.597 0.000 0.833 11 D CB -0.472 40.237 40.800 -0.152 0.000 0.954 11 D HN 0.093 8.178 8.370 -0.188 0.173 0.455 12 L N -0.759 120.187 121.223 -0.462 0.000 2.012 12 L HA -0.423 3.800 4.340 -0.194 0.000 0.210 12 L C 2.155 178.817 176.870 -0.347 0.000 1.073 12 L CA 3.126 57.791 54.840 -0.292 0.000 0.748 12 L CB -0.308 41.724 42.059 -0.044 0.000 0.891 12 L HN 0.320 8.403 8.230 -0.246 0.000 0.431 13 V N -0.109 119.631 119.914 -0.291 0.000 2.324 13 V HA -0.603 3.440 4.120 -0.129 0.000 0.250 13 V C 1.780 177.709 176.094 -0.275 0.000 1.060 13 V CA 4.816 66.988 62.300 -0.213 0.000 1.042 13 V CB -0.582 31.147 31.823 -0.157 0.000 0.650 13 V HN 0.408 8.329 8.190 -0.264 0.112 0.450 14 K N 0.254 120.342 120.400 -0.519 0.000 2.044 14 K HA -0.394 3.767 4.320 -0.264 0.000 0.210 14 K C 2.285 178.770 176.600 -0.193 0.000 1.049 14 K CA 4.116 60.101 56.287 -0.503 0.000 0.927 14 K CB -0.344 31.587 32.500 -0.949 0.000 0.713 14 K HN 0.173 7.855 8.250 -0.646 0.181 0.443 15 W N -2.353 118.957 121.300 0.017 0.000 2.381 15 W HA -0.160 4.515 4.660 0.025 0.000 0.301 15 W C 2.668 179.204 176.519 0.029 0.000 1.205 15 W CA 0.963 58.321 57.345 0.022 0.000 1.285 15 W CB -0.133 29.339 29.460 0.020 0.000 1.133 15 W HN -0.562 6.921 8.180 -1.022 0.084 0.521 16 I N -0.129 120.528 120.570 0.146 0.000 2.151 16 I HA -0.680 3.561 4.170 0.118 0.000 0.243 16 I C 2.024 178.186 176.117 0.075 0.000 1.080 16 I CA 4.492 65.846 61.300 0.090 0.000 1.339 16 I CB -0.319 37.700 38.000 0.032 0.000 1.039 16 I HN 0.540 8.677 8.210 0.055 0.107 0.409 17 I N 0.585 121.178 120.570 0.039 0.000 2.202 17 I HA -0.564 3.625 4.170 0.032 0.000 0.242 17 I C 1.905 178.063 176.117 0.069 0.000 1.091 17 I CA 4.502 65.823 61.300 0.034 0.000 1.368 17 I CB -0.314 37.684 38.000 -0.004 0.000 1.058 17 I HN 0.407 8.508 8.210 -0.001 0.108 0.410 18 D N 0.699 121.166 120.400 0.112 0.000 2.103 18 D HA -0.314 4.383 4.640 0.094 0.000 0.190 18 D C 2.647 179.025 176.300 0.130 0.000 0.997 18 D CA 3.896 57.975 54.000 0.132 0.000 0.833 18 D CB -0.870 40.051 40.800 0.203 0.000 0.961 18 D HN 0.348 8.685 8.370 0.124 0.107 0.447 19 T N 2.953 117.610 114.554 0.172 0.000 2.720 19 T HA -0.344 4.164 4.350 0.263 0.000 0.268 19 T C 2.132 176.954 174.700 0.202 0.000 1.037 19 T CA 4.532 66.760 62.100 0.213 0.000 1.144 19 T CB -0.257 68.726 68.868 0.191 0.000 0.864 19 T HN 0.250 8.498 8.240 0.193 0.109 0.444 20 V N 2.906 122.899 119.914 0.132 0.000 2.261 20 V HA -0.388 3.973 4.120 0.121 -0.169 0.246 20 V C 2.317 178.449 176.094 0.064 0.000 1.047 20 V CA 4.555 66.914 62.300 0.098 0.000 1.015 20 V CB -0.164 31.698 31.823 0.064 0.000 0.642 20 V HN 0.468 8.615 8.190 0.118 0.114 0.446 21 N N -1.132 117.592 118.700 0.039 0.000 2.223 21 N HA -0.194 4.545 4.740 -0.001 0.000 0.185 21 N C 1.893 177.375 175.510 -0.048 0.000 1.016 21 N CA 2.070 55.121 53.050 0.002 0.000 0.863 21 N CB -0.097 38.394 38.487 0.005 0.000 0.983 21 N HN 0.213 8.517 8.380 0.055 0.109 0.429 22 K N 0.934 121.297 120.400 -0.063 0.000 1.969 22 K HA -0.213 3.932 4.320 -0.292 0.000 0.220 22 K C 1.515 177.885 176.600 -0.382 0.000 1.040 22 K CA 2.838 58.969 56.287 -0.261 0.000 0.981 22 K CB 0.500 32.863 32.500 -0.228 0.000 0.746 22 K HN -0.017 8.239 8.250 0.009 0.000 0.444 23 F N -1.042 118.920 119.950 0.020 0.000 2.406 23 F HA 0.138 4.673 4.527 0.013 0.000 0.358 23 F C -0.305 175.505 175.800 0.016 0.000 1.161 23 F CA -1.016 56.993 58.000 0.016 0.000 1.185 23 F CB -0.645 38.365 39.000 0.016 0.000 1.421 23 F HN 0.334 8.613 8.300 0.156 0.115 0.576 24 T N 9.032 123.639 114.554 0.088 0.000 4.219 24 T HA -0.023 4.424 4.350 0.077 -0.051 0.263 24 T C -0.487 174.264 174.700 0.086 0.000 1.217 24 T CA 0.723 62.866 62.100 0.072 0.000 1.145 24 T CB -1.520 67.366 68.868 0.031 0.000 1.298 24 T HN 0.424 8.677 8.240 0.020 0.000 0.999 25 K N 3.053 123.523 120.400 0.116 0.000 5.422 25 K HA -0.473 3.899 4.320 0.087 0.000 0.441 25 K C -1.128 175.532 176.600 0.099 0.000 1.132 25 K CA 0.931 57.272 56.287 0.089 0.000 1.304 25 K CB -1.982 30.551 32.500 0.054 0.000 1.710 25 K HN 0.490 8.752 8.250 0.154 0.081 0.405 26 K N 0.000 120.482 120.400 0.137 0.000 2.780 26 K HA 0.000 4.431 4.320 0.185 0.000 0.191 26 K CA 0.000 56.379 56.287 0.153 0.000 0.838 26 K CB 0.000 32.547 32.500 0.078 0.000 1.064 26 K HN 0.000 8.341 8.250 0.152 0.000 0.543