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 1ohn_1_A DATA FIRST_RESID 1 DATA SEQUENCE KYYGNGVHcG KHScTVDWGT AIGNIGNNAA ANWATGGNAG WNK 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 K HA 0.000 4.106 4.320 -0.356 0.000 0.191 1 K C 0.000 176.252 176.600 -0.580 0.000 0.988 1 K CA 0.000 56.064 56.287 -0.372 0.000 0.838 1 K CB 0.000 32.188 32.500 -0.520 0.000 1.064 2 Y N -3.108 117.191 120.300 -0.002 0.000 2.531 2 Y HA 0.116 4.739 4.550 0.122 0.000 0.249 2 Y C -0.408 175.512 175.900 0.034 0.000 1.168 2 Y CA -1.090 57.042 58.100 0.052 0.000 1.226 2 Y CB 0.630 39.141 38.460 0.085 0.000 1.177 2 Y HN -0.415 7.960 8.280 0.160 0.000 0.527 3 Y N -3.188 117.161 120.300 0.082 0.000 2.516 3 Y HA -0.007 4.599 4.550 0.093 0.000 0.291 3 Y C -0.242 175.681 175.900 0.039 0.000 1.131 3 Y CA -0.497 57.638 58.100 0.059 0.000 1.281 3 Y CB -0.323 38.144 38.460 0.011 0.000 1.013 3 Y HN -0.640 7.588 8.280 -0.088 0.000 0.554 4 G N -1.188 107.472 108.800 -0.234 0.000 2.753 4 G HA2 -0.102 3.802 3.960 -0.094 0.000 0.303 4 G HA3 -0.102 3.883 3.960 0.041 0.000 0.303 4 G C -1.450 173.364 174.900 -0.144 0.000 1.242 4 G CA -0.528 44.501 45.100 -0.118 0.000 0.810 4 G HN -0.789 7.115 8.290 -0.568 0.046 0.515 5 N N 0.981 119.601 118.700 -0.133 0.000 2.007 5 N HA -0.296 4.389 4.740 -0.092 0.000 0.197 5 N C 1.417 176.861 175.510 -0.110 0.000 1.050 5 N CA 3.505 56.489 53.050 -0.109 0.000 0.856 5 N CB 0.271 38.705 38.487 -0.089 0.000 1.050 5 N HN 0.267 8.592 8.380 -0.091 0.000 0.423 6 G N -4.094 104.562 108.800 -0.240 0.000 3.274 6 G HA2 0.087 3.946 3.960 -0.168 0.000 0.250 6 G HA3 0.087 4.013 3.960 -0.057 0.000 0.250 6 G C 1.305 175.918 174.900 -0.478 0.000 1.024 6 G CA -0.432 44.534 45.100 -0.223 0.000 0.840 6 G HN 0.065 8.196 8.290 -0.264 0.000 0.522 7 V N 1.668 121.088 119.914 -0.823 0.000 2.255 7 V HA -0.245 3.579 4.120 -0.494 0.000 0.247 7 V C -0.727 174.918 176.094 -0.748 0.000 1.051 7 V CA 1.790 63.624 62.300 -0.777 0.000 1.018 7 V CB 0.256 31.499 31.823 -0.966 0.000 0.641 7 V HN -0.497 7.203 8.190 -0.818 0.000 0.445 8 H N -3.492 115.374 119.070 -0.341 0.000 3.342 8 H HA -0.159 4.181 4.556 -0.467 -0.064 0.237 8 H C -1.373 173.825 175.328 -0.216 0.000 1.044 8 H CA -0.845 55.004 56.048 -0.331 0.000 1.436 8 H CB -3.358 26.273 29.762 -0.219 0.000 1.569 8 H HN -0.264 6.584 8.280 -2.386 0.000 0.507 9 c N 3.926 122.438 118.600 -0.147 0.000 2.978 9 c HA 0.094 4.632 4.570 -0.053 0.000 0.274 9 c C 0.178 174.187 174.090 -0.136 0.000 1.087 9 c CA 0.114 56.382 56.329 -0.102 0.000 1.453 9 c CB -0.633 41.815 42.510 -0.102 0.000 1.838 9 c HN 0.285 8.380 8.230 -0.226 0.000 0.470 10 G N 7.363 116.073 108.800 -0.151 0.000 2.894 10 G HA2 -0.175 3.772 3.960 -0.022 0.000 0.263 10 G HA3 -0.175 3.748 3.960 -0.062 0.000 0.263 10 G C -1.184 173.642 174.900 -0.124 0.000 1.013 10 G CA -0.178 44.868 45.100 -0.089 0.000 1.226 10 G HN 0.137 8.318 8.290 -0.183 0.000 0.563 11 K N 0.082 120.359 120.400 -0.206 0.000 3.426 11 K HA -0.464 3.756 4.320 -0.167 0.000 0.315 11 K C 0.226 176.762 176.600 -0.106 0.000 1.293 11 K CA 1.458 57.653 56.287 -0.153 0.000 0.955 11 K CB -0.935 31.550 32.500 -0.025 0.000 1.238 11 K HN 0.561 8.676 8.250 -0.225 0.000 0.441 12 H N -7.133 111.941 119.070 0.008 0.000 4.724 12 H HA -0.294 4.258 4.556 -0.007 0.000 0.121 12 H C 0.507 175.835 175.328 0.000 0.000 0.690 12 H CA 2.147 58.195 56.048 0.000 0.000 1.226 12 H CB -2.493 27.269 29.762 0.000 0.000 0.763 12 H HN 0.632 8.563 8.280 -0.445 0.082 0.515 13 S N -0.836 114.919 115.700 0.092 0.000 2.522 13 S HA -0.056 4.446 4.470 0.055 0.000 0.227 13 S C 0.237 174.854 174.600 0.027 0.000 0.986 13 S CA 0.584 58.817 58.200 0.054 0.000 0.929 13 S CB 1.098 64.329 63.200 0.052 0.000 0.769 13 S HN -0.431 7.795 8.310 0.084 0.134 0.529 14 c N 0.144 118.754 118.600 0.017 0.000 3.044 14 c HA -0.212 4.594 4.570 0.026 -0.220 0.280 14 c C 1.500 175.619 174.090 0.049 0.000 1.109 14 c CA -0.528 55.818 56.329 0.028 0.000 2.542 14 c CB -2.908 39.599 42.510 -0.006 0.000 1.546 14 c HN -0.175 7.992 8.230 0.008 0.068 0.467 15 T N 2.565 117.133 114.554 0.024 0.000 3.118 15 T HA -0.345 4.005 4.350 0.001 0.000 0.269 15 T C -0.542 174.019 174.700 -0.231 0.000 1.166 15 T CA 2.454 64.526 62.100 -0.046 0.000 1.073 15 T CB 0.014 68.871 68.868 -0.018 0.000 0.884 15 T HN 0.104 8.361 8.240 0.030 0.000 0.550 16 V N -1.975 117.648 119.914 -0.485 0.000 3.620 16 V HA -0.474 3.216 4.120 -0.718 0.000 0.517 16 V C 0.325 175.716 176.094 -1.172 0.000 0.682 16 V CA 1.649 63.380 62.300 -0.949 0.000 2.072 16 V CB -0.098 30.939 31.823 -1.311 0.000 2.489 16 V HN -0.599 7.361 8.190 -0.195 0.113 0.513 17 D N -0.034 119.774 120.400 -0.987 0.000 2.351 17 D HA -0.276 4.083 4.640 -0.468 0.000 0.216 17 D C 0.216 176.410 176.300 -0.176 0.000 0.968 17 D CA 2.491 56.214 54.000 -0.462 0.000 0.899 17 D CB 0.058 40.773 40.800 -0.142 0.000 0.907 17 D HN 0.473 8.398 8.370 -0.743 0.000 0.514 18 W N -3.298 117.892 121.300 -0.184 0.000 3.047 18 W HA 0.091 4.676 4.660 -0.125 0.000 0.250 18 W C 1.174 177.602 176.519 -0.152 0.000 1.314 18 W CA -3.337 53.919 57.345 -0.147 0.000 1.540 18 W CB -1.782 27.598 29.460 -0.134 0.000 1.127 18 W HN -0.700 7.072 8.180 -0.582 0.058 0.679 19 G N 1.830 110.742 108.800 0.186 0.000 2.833 19 G HA2 -0.575 3.398 3.960 0.022 0.000 0.226 19 G HA3 -0.575 3.618 3.960 0.217 -0.102 0.226 19 G C 0.968 175.912 174.900 0.073 0.000 1.228 19 G CA 2.856 48.034 45.100 0.130 0.000 0.779 19 G HN -0.194 7.893 8.290 -0.041 0.179 0.651 20 T N 2.622 117.186 114.554 0.017 0.000 2.867 20 T HA -0.316 4.029 4.350 -0.007 0.000 0.268 20 T C 1.154 175.832 174.700 -0.037 0.000 1.057 20 T CA 2.876 64.969 62.100 -0.011 0.000 1.136 20 T CB -0.788 68.067 68.868 -0.023 0.000 0.874 20 T HN 0.022 8.264 8.240 0.004 0.000 0.466 21 A N 2.934 125.724 122.820 -0.050 0.000 1.855 21 A HA -0.208 4.047 4.320 -0.107 0.000 0.215 21 A C 1.986 179.436 177.584 -0.223 0.000 1.191 21 A CA 2.894 54.859 52.037 -0.120 0.000 0.613 21 A CB -0.696 18.236 19.000 -0.113 0.000 0.829 21 A HN -0.456 7.660 8.150 -0.015 0.024 0.442 22 I N -2.474 117.952 120.570 -0.239 0.000 2.361 22 I HA -0.416 3.473 4.170 -0.469 0.000 0.251 22 I C 2.259 178.253 176.117 -0.204 0.000 1.133 22 I CA 0.921 62.017 61.300 -0.339 0.000 1.413 22 I CB -1.604 36.114 38.000 -0.470 0.000 1.073 22 I HN -0.313 7.813 8.210 -0.141 0.000 0.424 23 G N 0.262 109.002 108.800 -0.100 0.000 2.459 23 G HA2 -0.477 3.467 3.960 -0.028 0.000 0.217 23 G HA3 -0.477 3.455 3.960 -0.047 0.000 0.217 23 G C 1.134 176.003 174.900 -0.051 0.000 1.183 23 G CA 2.337 47.404 45.100 -0.055 0.000 0.776 23 G HN 0.390 8.571 8.290 -0.067 0.069 0.552 24 N N 2.094 120.763 118.700 -0.050 0.000 2.104 24 N HA -0.266 4.493 4.740 0.031 0.000 0.190 24 N C 2.194 177.712 175.510 0.014 0.000 1.024 24 N CA 3.104 56.153 53.050 -0.002 0.000 0.853 24 N CB 0.183 38.675 38.487 0.009 0.000 1.008 24 N HN -0.248 8.095 8.380 -0.062 0.000 0.424 25 I N -0.462 120.020 120.570 -0.146 0.000 2.091 25 I HA -0.540 3.600 4.170 -0.050 0.000 0.239 25 I C 1.581 177.642 176.117 -0.094 0.000 1.061 25 I CA 4.052 65.196 61.300 -0.260 0.000 1.317 25 I CB -0.207 37.336 38.000 -0.762 0.000 1.031 25 I HN 0.247 8.317 8.210 -0.232 0.000 0.401 26 G N -2.363 106.354 108.800 -0.137 0.000 2.422 26 G HA2 -0.469 3.438 3.960 -0.090 0.000 0.218 26 G HA3 -0.469 3.427 3.960 -0.107 0.000 0.218 26 G C 0.919 175.820 174.900 0.001 0.000 1.146 26 G CA 2.035 47.086 45.100 -0.083 0.000 0.769 26 G HN 0.240 8.419 8.290 -0.185 0.000 0.547 27 N N 1.677 120.392 118.700 0.025 0.000 2.043 27 N HA -0.305 4.464 4.740 0.047 0.000 0.193 27 N C 1.948 177.527 175.510 0.115 0.000 1.037 27 N CA 3.580 56.667 53.050 0.060 0.000 0.851 27 N CB 0.183 38.703 38.487 0.054 0.000 1.027 27 N HN -0.101 8.280 8.380 0.002 0.000 0.422 28 N N 0.063 118.873 118.700 0.182 0.000 2.409 28 N HA -0.144 4.723 4.740 0.211 0.000 0.179 28 N C 1.829 177.572 175.510 0.390 0.000 1.032 28 N CA 2.692 55.909 53.050 0.278 0.000 0.898 28 N CB 0.054 38.757 38.487 0.361 0.000 0.971 28 N HN -0.164 8.322 8.380 0.176 0.000 0.441 29 A N 0.902 123.899 122.820 0.295 0.000 1.865 29 A HA -0.251 4.315 4.320 0.409 0.000 0.217 29 A C 1.946 179.661 177.584 0.218 0.000 1.191 29 A CA 3.234 55.400 52.037 0.214 0.000 0.623 29 A CB -0.807 18.153 19.000 -0.067 0.000 0.826 29 A HN 0.339 8.611 8.150 0.204 0.000 0.444 30 A N -1.909 120.989 122.820 0.131 0.000 1.902 30 A HA -0.182 4.195 4.320 0.095 0.000 0.217 30 A C 1.440 179.093 177.584 0.115 0.000 1.181 30 A CA 2.362 54.460 52.037 0.103 0.000 0.623 30 A CB -0.528 18.511 19.000 0.064 0.000 0.818 30 A HN -0.470 7.742 8.150 0.104 0.000 0.443 31 A N -3.068 119.829 122.820 0.129 0.000 1.898 31 A HA -0.106 4.258 4.320 0.074 0.000 0.214 31 A C 0.998 178.640 177.584 0.096 0.000 1.183 31 A CA 1.994 54.091 52.037 0.100 0.000 0.622 31 A CB 0.597 19.653 19.000 0.093 0.000 0.824 31 A HN -0.234 8.002 8.150 0.143 0.000 0.444 32 N N -4.691 114.096 118.700 0.145 0.000 2.211 32 N HA 0.192 4.936 4.740 0.007 0.000 0.216 32 N C 0.539 176.067 175.510 0.029 0.000 1.240 32 N CA 0.193 53.277 53.050 0.057 0.000 0.895 32 N CB 1.934 40.429 38.487 0.013 0.000 1.102 32 N HN -0.015 8.396 8.380 0.231 0.108 0.498 33 W N 2.171 123.464 121.300 -0.011 0.000 2.721 33 W HA -0.115 4.615 4.660 -0.048 -0.098 0.245 33 W C 1.645 178.154 176.519 -0.017 0.000 1.276 33 W CA 3.274 60.607 57.345 -0.019 0.000 1.342 33 W CB -0.187 29.277 29.460 0.006 0.000 1.135 33 W HN -0.420 8.035 8.180 0.458 0.000 0.654 34 A N -0.196 122.682 122.820 0.096 0.000 1.978 34 A HA -0.298 4.057 4.320 0.058 0.000 0.220 34 A C 1.317 178.875 177.584 -0.043 0.000 1.170 34 A CA 2.731 54.787 52.037 0.032 0.000 0.636 34 A CB -0.888 18.129 19.000 0.028 0.000 0.810 34 A HN 0.192 8.346 8.150 0.109 0.061 0.448 35 T N -5.963 108.519 114.554 -0.120 0.000 3.148 35 T HA -0.063 4.214 4.350 -0.122 0.000 0.253 35 T C 1.141 175.684 174.700 -0.261 0.000 1.134 35 T CA -0.042 61.952 62.100 -0.176 0.000 1.051 35 T CB 0.716 69.466 68.868 -0.198 0.000 0.959 35 T HN -0.433 7.600 8.240 -0.126 0.131 0.525 36 G N 1.017 109.615 108.800 -0.336 0.000 2.159 36 G HA2 -0.283 3.489 3.960 -0.313 0.000 0.256 36 G HA3 -0.283 3.480 3.960 -0.327 0.000 0.256 36 G C -0.067 174.152 174.900 -1.135 0.000 0.977 36 G CA 0.161 44.968 45.100 -0.489 0.000 0.652 36 G HN -0.327 7.604 8.290 -0.248 0.211 0.531 37 G N -1.465 106.475 108.800 -1.434 0.000 2.248 37 G HA2 -0.469 1.646 3.960 -3.076 0.000 0.252 37 G HA3 -0.469 2.717 3.960 -1.539 -0.149 0.252 37 G C -0.455 173.903 174.900 -0.904 0.000 1.085 37 G CA -0.017 43.988 45.100 -1.826 0.000 0.845 37 G HN -0.518 7.161 8.290 -0.923 0.057 0.494 38 N N -0.323 118.047 118.700 -0.550 0.000 2.205 38 N HA -0.390 4.158 4.740 -0.320 0.000 0.186 38 N C -0.198 175.144 175.510 -0.279 0.000 1.015 38 N CA 2.707 55.553 53.050 -0.340 0.000 0.862 38 N CB 0.192 38.535 38.487 -0.239 0.000 0.986 38 N HN 0.127 8.197 8.380 -0.516 0.000 0.429 39 A N -4.276 118.379 122.820 -0.275 0.000 1.909 39 A HA 0.269 4.490 4.320 -0.164 0.000 0.209 39 A C -0.603 176.837 177.584 -0.240 0.000 1.247 39 A CA 0.365 52.283 52.037 -0.199 0.000 0.660 39 A CB 1.643 20.570 19.000 -0.122 0.000 0.910 39 A HN -0.493 7.717 8.150 -0.318 -0.251 0.465 40 G N -2.195 106.421 108.800 -0.307 0.000 2.685 40 G HA2 -0.266 3.415 3.960 -0.465 0.000 0.387 40 G HA3 -0.266 3.406 3.960 -0.480 0.000 0.387 40 G C -1.945 172.974 174.900 0.032 0.000 1.324 40 G CA -0.859 44.051 45.100 -0.316 0.000 0.878 40 G HN -0.431 8.008 8.290 -0.318 -0.340 0.527 41 W N -1.494 119.998 121.300 0.319 0.000 1.777 41 W HA -0.149 4.594 4.660 0.138 0.000 0.376 41 W C -0.461 176.114 176.519 0.094 0.000 1.628 41 W CA -2.104 55.342 57.345 0.169 0.000 1.760 41 W CB 0.602 30.136 29.460 0.123 0.000 1.367 41 W HN -0.059 7.906 8.180 -0.357 0.000 0.722 42 N N 0.867 119.839 118.700 0.453 0.000 2.202 42 N HA -0.329 4.519 4.740 0.180 0.000 0.283 42 N C -0.327 175.337 175.510 0.257 0.000 1.391 42 N CA 0.690 53.902 53.050 0.270 0.000 0.910 42 N CB -0.460 38.132 38.487 0.175 0.000 1.267 42 N HN -0.116 8.874 8.380 0.428 -0.353 0.493 43 K N 0.000 120.485 120.400 0.142 0.000 2.780 43 K HA 0.000 4.380 4.320 0.099 0.000 0.191 43 K CA 0.000 56.341 56.287 0.090 0.000 0.838 43 K CB 0.000 32.520 32.500 0.033 0.000 1.064 43 K HN 0.000 8.318 8.250 0.113 0.000 0.543