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 2dys_1_M DATA FIRST_RESID 1 DATA SEQUENCE ITAKPAKTPT SPKEQAIGLS VTFLSFLLPA GWVLYHLDNY KKS 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.118 176.117 0.002 0.000 1.063 1 I CA 0.000 61.301 61.300 0.002 0.000 1.566 1 I CB 0.000 38.002 38.000 0.003 0.000 1.214 2 T N 3.600 118.155 114.554 0.002 0.000 2.912 2 T HA 0.983 5.333 4.350 -0.000 0.000 0.288 2 T C -0.526 174.175 174.700 0.002 0.000 1.030 2 T CA -0.230 61.871 62.100 0.002 0.000 1.020 2 T CB 2.047 70.916 68.868 0.001 0.000 1.056 2 T HN 1.088 nan 8.240 nan 0.000 0.480 3 A N 1.771 124.592 122.820 0.002 0.000 2.593 3 A HA 0.782 5.102 4.320 -0.000 0.000 0.290 3 A C -0.670 176.915 177.584 0.002 0.000 1.126 3 A CA -1.253 50.785 52.037 0.002 0.000 0.695 3 A CB 1.369 20.370 19.000 0.002 0.000 1.290 3 A HN 1.079 nan 8.150 nan 0.000 0.414 4 K N 0.529 120.930 120.400 0.002 0.000 2.090 4 K HA 0.619 4.939 4.320 -0.000 0.000 0.250 4 K C -2.524 174.077 176.600 0.001 0.000 1.004 4 K CA -1.287 55.001 56.287 0.001 0.000 0.919 4 K CB -0.260 32.241 32.500 0.001 0.000 1.045 4 K HN 0.332 nan 8.250 nan 0.000 0.471 5 P HA -0.007 nan 4.420 nan 0.000 0.268 5 P C -0.910 176.391 177.300 0.001 0.000 1.208 5 P CA -0.109 62.992 63.100 0.000 0.000 0.777 5 P CB 0.324 32.023 31.700 0.000 0.000 0.875 6 A N 2.401 125.221 122.820 0.001 0.000 2.566 6 A HA -0.085 4.235 4.320 -0.000 0.000 0.245 6 A C 1.329 178.913 177.584 0.001 0.000 1.056 6 A CA 0.442 52.479 52.037 0.001 0.000 0.757 6 A CB -0.224 18.776 19.000 0.000 0.000 0.979 6 A HN 0.553 nan 8.150 nan 0.000 0.508 7 K N 0.778 121.178 120.400 0.001 0.000 2.148 7 K HA -0.063 4.257 4.320 -0.000 0.000 0.204 7 K C 0.410 177.010 176.600 0.001 0.000 1.050 7 K CA 1.675 57.963 56.287 0.001 0.000 0.942 7 K CB 0.012 32.513 32.500 0.002 0.000 0.724 7 K HN 0.892 nan 8.250 nan 0.000 0.446 8 T N 0.109 114.663 114.554 0.001 0.000 3.317 8 T HA 0.318 4.668 4.350 -0.000 0.000 0.361 8 T C -2.761 171.939 174.700 0.000 0.000 1.499 8 T CA -1.892 60.209 62.100 0.001 0.000 1.529 8 T CB 0.945 69.814 68.868 0.001 0.000 0.997 8 T HN -0.190 nan 8.240 nan 0.000 0.624 9 P HA 0.113 nan 4.420 nan 0.000 0.261 9 P C -0.219 177.079 177.300 -0.002 0.000 1.165 9 P CA 0.276 63.375 63.100 -0.002 0.000 0.759 9 P CB 0.270 31.969 31.700 -0.002 0.000 0.772 10 T N 1.826 116.379 114.554 -0.003 0.000 2.853 10 T HA 0.315 4.665 4.350 -0.000 0.000 0.317 10 T C 0.424 175.120 174.700 -0.007 0.000 1.059 10 T CA -0.665 61.432 62.100 -0.005 0.000 0.954 10 T CB 0.074 68.939 68.868 -0.004 0.000 0.994 10 T HN 0.449 nan 8.240 nan 0.000 0.479 11 S N 3.778 119.473 115.700 -0.008 0.000 2.589 11 S HA 0.191 4.661 4.470 -0.000 0.000 0.265 11 S C -1.629 172.963 174.600 -0.014 0.000 1.342 11 S CA -0.999 57.195 58.200 -0.010 0.000 1.005 11 S CB 0.618 63.812 63.200 -0.009 0.000 0.909 11 S HN 0.210 nan 8.310 nan 0.000 0.555 12 P HA -0.133 nan 4.420 nan 0.000 0.216 12 P C 1.650 178.936 177.300 -0.024 0.000 1.153 12 P CA 1.132 64.220 63.100 -0.021 0.000 0.858 12 P CB 0.062 31.751 31.700 -0.019 0.000 0.789 13 K N 0.252 120.640 120.400 -0.020 0.000 2.026 13 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 13 K C 1.903 178.490 176.600 -0.021 0.000 1.048 13 K CA 1.655 57.930 56.287 -0.020 0.000 0.929 13 K CB -0.480 32.011 32.500 -0.015 0.000 0.713 13 K HN 0.224 nan 8.250 nan 0.000 0.439 14 E N 0.331 120.521 120.200 -0.017 0.000 2.077 14 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 14 E C 2.207 178.795 176.600 -0.020 0.000 0.989 14 E CA 1.093 57.484 56.400 -0.015 0.000 0.800 14 E CB -0.014 29.680 29.700 -0.010 0.000 0.746 14 E HN 0.412 nan 8.360 nan 0.000 0.452 15 Q N 0.076 119.861 119.800 -0.025 0.000 2.119 15 Q HA -0.108 4.232 4.340 -0.000 0.000 0.201 15 Q C 2.199 178.165 176.000 -0.057 0.000 0.972 15 Q CA 1.120 56.902 55.803 -0.035 0.000 0.847 15 Q CB -0.101 28.616 28.738 -0.035 0.000 0.903 15 Q HN 0.216 nan 8.270 nan 0.000 0.433 16 A N 0.835 123.621 122.820 -0.058 0.000 1.933 16 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 16 A C 1.988 179.530 177.584 -0.069 0.000 1.175 16 A CA 1.009 53.000 52.037 -0.076 0.000 0.628 16 A CB -0.497 18.468 19.000 -0.059 0.000 0.814 16 A HN 0.287 nan 8.150 nan 0.000 0.444 17 I N -0.540 120.005 120.570 -0.042 0.000 2.202 17 I HA -0.161 4.009 4.170 -0.000 0.000 0.242 17 I C 2.721 178.825 176.117 -0.021 0.000 1.091 17 I CA 1.113 62.397 61.300 -0.027 0.000 1.368 17 I CB -0.656 37.336 38.000 -0.015 0.000 1.058 17 I HN 0.390 nan 8.210 nan 0.000 0.410 18 G N 1.004 109.792 108.800 -0.020 0.000 2.418 18 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.217 18 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.217 18 G C 1.642 176.536 174.900 -0.010 0.000 1.158 18 G CA 0.472 45.571 45.100 -0.002 0.000 0.771 18 G HN 0.201 nan 8.290 nan 0.000 0.545 19 L N 1.234 122.409 121.223 -0.080 0.000 1.994 19 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 19 L C 3.012 179.746 176.870 -0.226 0.000 1.071 19 L CA 2.352 57.069 54.840 -0.206 0.000 0.745 19 L CB -0.762 41.099 42.059 -0.330 0.000 0.892 19 L HN 0.187 nan 8.230 nan 0.000 0.431 20 S N -1.193 114.413 115.700 -0.156 0.000 2.359 20 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 20 S C 1.988 176.618 174.600 0.050 0.000 1.035 20 S CA 1.491 59.650 58.200 -0.069 0.000 1.018 20 S CB -0.530 62.642 63.200 -0.047 0.000 0.876 20 S HN 0.330 nan 8.310 nan 0.000 0.448 21 V N 1.632 121.576 119.914 0.050 0.000 2.343 21 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 21 V C 2.544 178.733 176.094 0.159 0.000 1.051 21 V CA 2.106 64.457 62.300 0.085 0.000 1.036 21 V CB -1.279 30.578 31.823 0.058 0.000 0.654 21 V HN 0.513 nan 8.190 nan 0.000 0.451 22 T N -0.106 114.564 114.554 0.194 0.000 2.622 22 T HA -0.203 4.147 4.350 -0.000 0.000 0.266 22 T C 1.686 176.659 174.700 0.456 0.000 1.047 22 T CA 2.010 64.300 62.100 0.317 0.000 1.159 22 T CB -0.482 68.570 68.868 0.307 0.000 0.863 22 T HN 0.411 nan 8.240 nan 0.000 0.422 23 F N 0.864 120.858 119.950 0.074 0.000 2.120 23 F HA -0.099 4.428 4.527 -0.000 0.000 0.300 23 F C 2.287 178.164 175.800 0.129 0.000 1.095 23 F CA 0.669 58.702 58.000 0.056 0.000 1.249 23 F CB -0.381 38.624 39.000 0.008 0.000 0.995 23 F HN 0.085 nan 8.300 nan 0.000 0.480 24 L N -0.181 121.223 121.223 0.302 0.000 2.083 24 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 24 L C 2.653 179.630 176.870 0.179 0.000 1.083 24 L CA 1.479 56.437 54.840 0.197 0.000 0.752 24 L CB -0.824 41.316 42.059 0.135 0.000 0.899 24 L HN 0.216 nan 8.230 nan 0.000 0.433 25 S N -0.618 115.202 115.700 0.200 0.000 2.419 25 S HA -0.151 4.319 4.470 -0.000 0.000 0.233 25 S C 1.759 176.413 174.600 0.090 0.000 1.016 25 S CA 0.956 59.228 58.200 0.119 0.000 0.974 25 S CB -0.541 62.717 63.200 0.098 0.000 0.786 25 S HN 0.282 nan 8.310 nan 0.000 0.492 26 F N 1.391 121.356 119.950 0.024 0.000 2.220 26 F HA 0.371 4.898 4.527 -0.000 0.000 0.290 26 F C 2.196 178.003 175.800 0.011 0.000 1.080 26 F CA 0.567 58.564 58.000 -0.004 0.000 1.318 26 F CB -0.344 38.619 39.000 -0.061 0.000 1.063 26 F HN 0.115 nan 8.300 nan 0.000 0.498 27 L N -0.515 120.847 121.223 0.232 0.000 2.093 27 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 27 L C 2.277 179.229 176.870 0.137 0.000 1.085 27 L CA 0.936 55.867 54.840 0.152 0.000 0.755 27 L CB -0.744 41.389 42.059 0.124 0.000 0.904 27 L HN 0.168 nan 8.230 nan 0.000 0.435 28 L N -0.311 120.987 121.223 0.126 0.000 2.005 28 L HA -0.128 4.212 4.340 -0.000 0.000 0.207 28 L C 0.104 177.064 176.870 0.150 0.000 1.072 28 L CA 1.476 56.388 54.840 0.120 0.000 0.744 28 L CB -2.035 40.073 42.059 0.082 0.000 0.895 28 L HN 0.207 nan 8.230 nan 0.000 0.433 29 P HA -0.192 nan 4.420 nan 0.000 0.214 29 P C 1.552 178.989 177.300 0.229 0.000 1.163 29 P CA 1.923 65.093 63.100 0.117 0.000 0.889 29 P CB -0.036 31.683 31.700 0.033 0.000 0.790 30 A N -0.232 122.691 122.820 0.172 0.000 1.883 30 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 30 A C 2.534 180.248 177.584 0.217 0.000 1.186 30 A CA 2.257 54.402 52.037 0.179 0.000 0.624 30 A CB -1.963 17.116 19.000 0.132 0.000 0.822 30 A HN 0.287 nan 8.150 nan 0.000 0.444 31 G N -1.788 107.135 108.800 0.206 0.000 2.440 31 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 31 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 31 G C 1.411 176.477 174.900 0.277 0.000 1.154 31 G CA 1.116 46.337 45.100 0.201 0.000 0.767 31 G HN 0.706 nan 8.290 nan 0.000 0.552 32 W N 0.897 122.283 121.300 0.144 0.000 2.355 32 W HA -0.112 4.548 4.660 -0.000 0.000 0.309 32 W C 2.536 179.284 176.519 0.381 0.000 1.206 32 W CA 1.931 59.414 57.345 0.231 0.000 1.284 32 W CB -0.361 29.188 29.460 0.149 0.000 1.145 32 W HN 0.039 nan 8.180 nan 0.000 0.502 33 V N 0.698 120.932 119.914 0.535 0.000 2.261 33 V HA -0.327 3.793 4.120 -0.000 0.000 0.246 33 V C 2.278 178.523 176.094 0.252 0.000 1.047 33 V CA 1.860 64.419 62.300 0.432 0.000 1.015 33 V CB -1.271 30.797 31.823 0.409 0.000 0.642 33 V HN 0.148 nan 8.190 nan 0.000 0.446 34 L N -1.043 120.298 121.223 0.196 0.000 2.079 34 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 34 L C 2.248 179.126 176.870 0.014 0.000 1.081 34 L CA 1.992 56.894 54.840 0.104 0.000 0.752 34 L CB -1.100 41.022 42.059 0.105 0.000 0.896 34 L HN 0.499 nan 8.230 nan 0.000 0.433 35 Y N -0.262 119.953 120.300 -0.141 0.000 2.200 35 Y HA -0.248 4.302 4.550 -0.000 0.000 0.290 35 Y C 2.090 177.665 175.900 -0.542 0.000 1.137 35 Y CA 1.833 59.741 58.100 -0.321 0.000 1.163 35 Y CB -0.186 38.049 38.460 -0.376 0.000 0.988 35 Y HN 0.350 nan 8.280 nan 0.000 0.518 36 H N -0.127 118.709 119.070 -0.390 0.000 2.555 36 H HA 0.115 4.671 4.556 -0.000 0.000 0.283 36 H C 1.898 176.616 175.328 -1.017 0.000 1.037 36 H CA 0.197 55.775 56.048 -0.783 0.000 1.169 36 H CB -0.164 28.926 29.762 -1.121 0.000 1.375 36 H HN 0.362 nan 8.280 nan 0.000 0.582 37 L N 0.123 121.077 121.223 -0.448 0.000 2.081 37 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 37 L C 1.960 178.714 176.870 -0.193 0.000 1.080 37 L CA 1.489 56.209 54.840 -0.199 0.000 0.754 37 L CB -0.063 41.963 42.059 -0.056 0.000 0.893 37 L HN 0.487 nan 8.230 nan 0.000 0.433 38 D N -0.314 119.932 120.400 -0.257 0.000 2.183 38 D HA -0.128 4.512 4.640 -0.000 0.000 0.203 38 D C 1.517 177.718 176.300 -0.165 0.000 0.969 38 D CA 0.792 54.685 54.000 -0.178 0.000 0.842 38 D CB 0.100 40.785 40.800 -0.192 0.000 0.957 38 D HN 0.392 nan 8.370 nan 0.000 0.484 39 N N -0.529 118.004 118.700 -0.279 0.000 2.459 39 N HA -0.096 4.644 4.740 -0.000 0.000 0.181 39 N C 1.281 176.761 175.510 -0.051 0.000 1.046 39 N CA 0.679 53.609 53.050 -0.200 0.000 0.904 39 N CB -0.288 38.045 38.487 -0.257 0.000 0.964 39 N HN 0.498 nan 8.380 nan 0.000 0.444 40 Y N 0.751 121.035 120.300 -0.026 0.000 2.266 40 Y HA 0.155 4.705 4.550 -0.000 0.000 0.294 40 Y C 2.034 177.926 175.900 -0.013 0.000 1.127 40 Y CA -0.103 57.988 58.100 -0.015 0.000 1.140 40 Y CB 0.090 38.542 38.460 -0.013 0.000 1.071 40 Y HN -0.148 nan 8.280 nan 0.000 0.525 41 K N 0.621 121.107 120.400 0.143 0.000 2.077 41 K HA -0.228 4.092 4.320 -0.000 0.000 0.213 41 K C 0.646 177.274 176.600 0.047 0.000 1.051 41 K CA 1.592 57.921 56.287 0.069 0.000 0.929 41 K CB -0.108 32.407 32.500 0.025 0.000 0.715 41 K HN -0.141 nan 8.250 nan 0.000 0.451 42 K N 0.758 121.178 120.400 0.033 0.000 2.592 42 K HA 0.287 4.607 4.320 -0.000 0.000 0.212 42 K C -1.603 175.016 176.600 0.030 0.000 1.013 42 K CA -0.207 56.094 56.287 0.023 0.000 1.034 42 K CB 1.382 33.884 32.500 0.003 0.000 1.292 42 K HN -0.017 nan 8.250 nan 0.000 0.521 43 S N 0.000 115.728 115.700 0.046 0.000 2.498 43 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 43 S CA 0.000 58.231 58.200 0.052 0.000 1.107 43 S CB 0.000 63.250 63.200 0.083 0.000 0.593 43 S HN 0.000 nan 8.310 nan 0.000 0.517