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 1mox_1_C DATA FIRST_RESID 2 DATA SEQUENCE VSHFNDcPDS HTQFcFHGTc RFLVQEDKPA cVcHSGYVGA RcEHADLLA 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.192 176.094 0.163 0.000 1.182 2 V CA 0.000 62.471 62.300 0.285 0.000 1.235 2 V CB 0.000 32.091 31.823 0.447 0.000 1.184 3 S N -1.915 113.828 115.700 0.073 0.000 2.427 3 S HA 0.039 4.509 4.470 0.001 0.000 0.224 3 S C 1.684 176.148 174.600 -0.227 0.000 1.047 3 S CA 1.540 59.688 58.200 -0.087 0.000 0.953 3 S CB -0.253 62.858 63.200 -0.149 0.000 0.824 3 S HN 0.785 nan 8.310 nan 0.000 0.502 4 H N -0.332 118.492 119.070 -0.410 0.000 2.529 4 H HA 0.234 4.791 4.556 0.000 0.000 0.277 4 H C -0.219 174.599 175.328 -0.849 0.000 0.999 4 H CA 0.614 56.209 56.048 -0.755 0.000 1.256 4 H CB 0.106 29.146 29.762 -1.203 0.000 1.402 4 H HN 0.360 nan 8.280 nan 0.000 0.566 5 F N -0.538 119.498 119.950 0.143 0.000 2.661 5 F HA 0.381 4.909 4.527 0.000 0.000 0.347 5 F C 0.360 176.228 175.800 0.113 0.000 1.086 5 F CA -1.025 57.047 58.000 0.120 0.000 1.016 5 F CB 1.243 40.303 39.000 0.100 0.000 1.368 5 F HN -0.190 nan 8.300 nan 0.000 0.505 6 N N -1.170 117.743 118.700 0.354 0.000 3.046 6 N HA 0.118 4.858 4.740 0.001 0.000 0.243 6 N C -1.905 173.721 175.510 0.193 0.000 1.452 6 N CA -0.768 52.414 53.050 0.220 0.000 0.882 6 N CB 1.529 40.122 38.487 0.177 0.000 1.425 6 N HN 0.547 nan 8.380 nan 0.000 0.517 7 D N 0.461 120.921 120.400 0.100 0.000 2.307 7 D HA -0.004 4.636 4.640 0.001 0.000 0.234 7 D C -0.538 175.796 176.300 0.056 0.000 1.308 7 D CA 0.633 54.668 54.000 0.059 0.000 0.886 7 D CB 0.575 41.382 40.800 0.012 0.000 1.202 7 D HN 0.341 nan 8.370 nan 0.000 0.479 8 c N 1.884 120.500 118.600 0.027 0.000 2.481 8 c HA 0.339 4.909 4.570 0.001 0.000 0.324 8 c C -2.378 171.688 174.090 -0.040 0.000 1.170 8 c CA -1.483 54.855 56.329 0.015 0.000 1.361 8 c CB 1.100 43.656 42.510 0.076 0.000 1.977 8 c HN 0.396 nan 8.230 nan 0.000 0.459 9 P HA 0.132 nan 4.420 nan 0.000 0.264 9 P C -0.440 176.829 177.300 -0.051 0.000 1.236 9 P CA 0.467 63.518 63.100 -0.082 0.000 0.811 9 P CB 0.357 31.988 31.700 -0.115 0.000 0.840 10 D N 1.885 122.261 120.400 -0.039 0.000 2.357 10 D HA 0.135 4.775 4.640 0.001 0.000 0.265 10 D C 0.611 176.894 176.300 -0.028 0.000 1.334 10 D CA -0.119 53.861 54.000 -0.033 0.000 0.984 10 D CB 0.006 40.782 40.800 -0.040 0.000 1.077 10 D HN 0.346 nan 8.370 nan 0.000 0.514 11 S N 1.974 117.674 115.700 -0.001 0.000 2.634 11 S HA 0.140 4.610 4.470 0.001 0.000 0.261 11 S C 0.966 175.604 174.600 0.064 0.000 1.271 11 S CA -0.368 57.868 58.200 0.062 0.000 0.985 11 S CB 0.254 63.490 63.200 0.059 0.000 0.968 11 S HN 0.554 nan 8.310 nan 0.000 0.568 12 H N 0.468 119.533 119.070 -0.009 0.000 2.321 12 H HA 0.043 4.599 4.556 0.001 0.000 0.300 12 H C 1.271 176.600 175.328 0.002 0.000 1.087 12 H CA 1.928 57.974 56.048 -0.002 0.000 1.319 12 H CB -0.402 29.361 29.762 0.001 0.000 1.379 12 H HN 0.673 nan 8.280 nan 0.000 0.501 13 T N 0.424 115.060 114.554 0.136 0.000 2.767 13 T HA 0.260 4.610 4.350 0.001 0.000 0.288 13 T C 0.067 174.784 174.700 0.029 0.000 0.963 13 T CA -1.144 61.003 62.100 0.079 0.000 1.019 13 T CB 1.497 70.418 68.868 0.089 0.000 0.923 13 T HN 0.377 nan 8.240 nan 0.000 0.468 14 Q N 2.566 122.350 119.800 -0.026 0.000 2.392 14 Q HA 0.195 4.536 4.340 0.001 0.000 0.262 14 Q C -0.177 175.696 176.000 -0.211 0.000 1.003 14 Q CA -0.704 55.038 55.803 -0.100 0.000 0.888 14 Q CB 0.504 29.155 28.738 -0.145 0.000 1.260 14 Q HN 0.624 nan 8.270 nan 0.000 0.435 15 F N 1.774 121.528 119.950 -0.328 0.000 2.219 15 F HA 0.161 4.689 4.527 0.001 0.000 0.294 15 F C 0.261 175.704 175.800 -0.594 0.000 1.086 15 F CA -0.639 57.131 58.000 -0.383 0.000 1.330 15 F CB 0.449 39.331 39.000 -0.198 0.000 1.047 15 F HN 0.577 nan 8.300 nan 0.000 0.495 16 c N 1.991 120.299 118.600 -0.488 0.000 2.223 16 c HA 0.251 4.821 4.570 0.001 0.000 0.324 16 c C 1.414 175.192 174.090 -0.519 0.000 1.196 16 c CA -1.033 54.973 56.329 -0.537 0.000 1.628 16 c CB -1.469 40.866 42.510 -0.292 0.000 2.229 16 c HN 0.384 nan 8.230 nan 0.000 0.486 17 F N 0.434 120.181 119.950 -0.338 0.000 2.161 17 F HA -0.089 4.438 4.527 0.000 0.000 0.300 17 F C 1.890 177.152 175.800 -0.897 0.000 1.089 17 F CA 1.338 59.021 58.000 -0.528 0.000 1.282 17 F CB -0.234 38.492 39.000 -0.456 0.000 1.010 17 F HN 0.624 nan 8.300 nan 0.000 0.485 18 H N -0.812 118.117 119.070 -0.235 0.000 2.514 18 H HA 0.581 5.137 4.556 0.001 0.000 0.226 18 H C 0.385 175.270 175.328 -0.739 0.000 1.421 18 H CA 0.146 55.900 56.048 -0.491 0.000 1.394 18 H CB 0.294 29.500 29.762 -0.926 0.000 1.701 18 H HN 0.222 nan 8.280 nan 0.000 0.515 19 G N 0.489 108.748 108.800 -0.902 0.000 2.320 19 G HA2 0.165 4.125 3.960 0.001 0.000 0.297 19 G HA3 0.165 4.125 3.960 0.001 0.000 0.297 19 G C -0.802 173.857 174.900 -0.402 0.000 1.344 19 G CA -0.536 44.084 45.100 -0.801 0.000 0.851 19 G HN 0.251 nan 8.290 nan 0.000 0.567 20 T N -2.312 112.124 114.554 -0.197 0.000 2.902 20 T HA 0.574 4.924 4.350 0.001 0.000 0.283 20 T C 0.472 175.136 174.700 -0.060 0.000 1.009 20 T CA -0.152 61.894 62.100 -0.090 0.000 1.051 20 T CB 1.234 70.085 68.868 -0.028 0.000 0.999 20 T HN 1.585 nan 8.240 nan 0.000 0.474 21 c N 3.715 122.309 118.600 -0.011 0.000 2.520 21 c HA 0.853 5.424 4.570 0.001 0.000 0.376 21 c C 0.128 174.248 174.090 0.050 0.000 1.268 21 c CA -0.586 55.779 56.329 0.061 0.000 2.414 21 c CB -0.314 42.272 42.510 0.126 0.000 2.521 21 c HN 1.261 nan 8.230 nan 0.000 0.618 22 R N 2.978 123.532 120.500 0.091 0.000 2.594 22 R HA 0.530 4.870 4.340 0.001 0.000 0.265 22 R C -1.830 174.610 176.300 0.233 0.000 1.070 22 R CA -0.647 55.524 56.100 0.119 0.000 0.909 22 R CB 0.562 30.849 30.300 -0.022 0.000 1.243 22 R HN 0.570 nan 8.270 nan 0.000 0.455 23 F N 4.082 124.104 119.950 0.119 0.000 2.405 23 F HA 0.397 4.924 4.527 0.001 0.000 0.355 23 F C -0.532 175.383 175.800 0.191 0.000 1.121 23 F CA -1.182 56.882 58.000 0.107 0.000 1.112 23 F CB 1.309 40.336 39.000 0.045 0.000 1.126 23 F HN 0.556 nan 8.300 nan 0.000 0.481 24 L N 6.349 127.514 121.223 -0.096 0.000 2.257 24 L HA 0.475 4.815 4.340 0.001 0.000 0.290 24 L C 0.292 177.062 176.870 -0.167 0.000 1.044 24 L CA -0.480 54.347 54.840 -0.023 0.000 0.810 24 L CB 0.606 42.672 42.059 0.013 0.000 1.193 24 L HN 0.503 nan 8.230 nan 0.000 0.425 25 V N 2.553 122.457 119.914 -0.017 0.000 2.220 25 V HA -0.336 3.784 4.120 0.001 0.000 0.250 25 V C 2.500 178.588 176.094 -0.011 0.000 1.056 25 V CA 2.516 64.839 62.300 0.038 0.000 1.016 25 V CB -0.987 30.858 31.823 0.036 0.000 0.639 25 V HN 1.034 nan 8.190 nan 0.000 0.446 26 Q N -0.845 118.944 119.800 -0.019 0.000 2.152 26 Q HA -0.218 4.122 4.340 0.001 0.000 0.206 26 Q C 2.172 178.145 176.000 -0.045 0.000 0.985 26 Q CA 1.670 57.464 55.803 -0.015 0.000 0.863 26 Q CB -0.089 28.658 28.738 0.015 0.000 0.904 26 Q HN 0.611 nan 8.270 nan 0.000 0.422 27 E N -0.013 120.131 120.200 -0.093 0.000 2.452 27 E HA -0.038 4.312 4.350 0.001 0.000 0.197 27 E C -0.367 176.144 176.600 -0.148 0.000 1.022 27 E CA 0.128 56.464 56.400 -0.106 0.000 0.890 27 E CB 0.263 29.893 29.700 -0.116 0.000 0.918 27 E HN 0.246 nan 8.360 nan 0.000 0.496 28 D N 1.683 121.959 120.400 -0.208 0.000 2.904 28 D HA -0.185 4.456 4.640 0.001 0.000 0.231 28 D C -0.648 175.372 176.300 -0.467 0.000 1.185 28 D CA 1.033 54.886 54.000 -0.245 0.000 0.783 28 D CB -0.753 40.077 40.800 0.049 0.000 0.961 28 D HN 0.338 nan 8.370 nan 0.000 0.409 29 K N -0.828 118.934 120.400 -1.063 0.000 2.625 29 K HA 0.546 4.866 4.320 0.001 0.000 0.284 29 K C -3.419 172.715 176.600 -0.777 0.000 0.984 29 K CA -1.385 54.475 56.287 -0.712 0.000 0.865 29 K CB 2.092 34.433 32.500 -0.265 0.000 1.468 29 K HN -0.188 nan 8.250 nan 0.000 0.407 30 P HA 0.366 nan 4.420 nan 0.000 0.282 30 P C -1.134 176.245 177.300 0.131 0.000 1.249 30 P CA -0.302 62.757 63.100 -0.068 0.000 0.806 30 P CB 1.768 33.382 31.700 -0.143 0.000 0.984 31 A N 1.781 124.706 122.820 0.175 0.000 2.524 31 A HA 0.766 5.087 4.320 0.001 0.000 0.286 31 A C -0.891 176.764 177.584 0.119 0.000 1.203 31 A CA -0.411 51.724 52.037 0.164 0.000 0.736 31 A CB 0.827 19.878 19.000 0.086 0.000 1.322 31 A HN 0.594 nan 8.150 nan 0.000 0.424 32 c N -1.074 117.539 118.600 0.021 0.000 2.771 32 c HA 0.818 5.389 4.570 0.001 0.000 0.333 32 c C -0.480 173.572 174.090 -0.064 0.000 1.267 32 c CA -0.438 55.865 56.329 -0.043 0.000 1.721 32 c CB 1.544 43.987 42.510 -0.112 0.000 2.222 32 c HN 0.590 nan 8.230 nan 0.000 0.485 33 V N 1.509 121.372 119.914 -0.085 0.000 2.538 33 V HA 0.198 4.319 4.120 0.001 0.000 0.265 33 V C -0.099 175.952 176.094 -0.072 0.000 0.977 33 V CA -0.388 61.868 62.300 -0.073 0.000 0.852 33 V CB 0.392 32.160 31.823 -0.092 0.000 1.058 33 V HN 1.125 nan 8.190 nan 0.000 0.462 34 c N 2.818 121.392 118.600 -0.042 0.000 2.702 34 c HA 0.189 4.760 4.570 0.001 0.000 0.411 34 c C 1.052 175.179 174.090 0.062 0.000 1.286 34 c CA -0.243 56.070 56.329 -0.027 0.000 1.979 34 c CB -0.727 41.832 42.510 0.081 0.000 2.728 34 c HN 0.742 nan 8.230 nan 0.000 0.652 35 H N 0.637 119.779 119.070 0.120 0.000 2.652 35 H HA 0.265 4.822 4.556 0.000 0.000 0.349 35 H C 0.848 176.294 175.328 0.197 0.000 1.099 35 H CA -0.097 56.029 56.048 0.131 0.000 1.417 35 H CB 0.663 30.502 29.762 0.129 0.000 1.457 35 H HN 0.856 nan 8.280 nan 0.000 0.568 36 S N 2.434 118.288 115.700 0.257 0.000 2.715 36 S HA 0.012 4.483 4.470 0.001 0.000 0.318 36 S C 1.322 176.027 174.600 0.175 0.000 1.242 36 S CA 0.142 58.438 58.200 0.160 0.000 1.044 36 S CB -0.022 63.235 63.200 0.095 0.000 0.760 36 S HN 1.145 nan 8.310 nan 0.000 0.501 37 G N 1.664 110.502 108.800 0.063 0.000 2.130 37 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 37 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 37 G C -0.371 174.272 174.900 -0.429 0.000 0.999 37 G CA 0.167 45.187 45.100 -0.134 0.000 0.686 37 G HN 0.932 nan 8.290 nan 0.000 0.515 38 Y N -1.514 118.797 120.300 0.018 0.000 2.562 38 Y HA 0.651 5.201 4.550 0.001 0.000 0.345 38 Y C 0.312 176.232 175.900 0.034 0.000 1.045 38 Y CA -0.489 57.621 58.100 0.016 0.000 1.028 38 Y CB 2.457 40.934 38.460 0.028 0.000 1.297 38 Y HN 0.692 nan 8.280 nan 0.000 0.463 39 V N -0.815 119.220 119.914 0.201 0.000 3.181 39 V HA 1.097 5.217 4.120 0.001 0.000 0.308 39 V C -0.293 175.880 176.094 0.132 0.000 1.214 39 V CA -0.545 61.835 62.300 0.133 0.000 1.053 39 V CB 1.479 33.357 31.823 0.091 0.000 1.069 39 V HN 1.497 nan 8.190 nan 0.000 0.441 40 G N -0.256 108.588 108.800 0.073 0.000 2.428 40 G HA2 0.491 4.451 3.960 0.001 0.000 0.681 40 G HA3 0.491 4.451 3.960 0.001 0.000 0.681 40 G C 0.380 175.269 174.900 -0.018 0.000 1.340 40 G CA -0.126 44.985 45.100 0.019 0.000 0.915 40 G HN 2.075 nan 8.290 nan 0.000 0.645 41 A N 0.217 123.012 122.820 -0.041 0.000 1.978 41 A HA 0.047 4.368 4.320 0.001 0.000 0.220 41 A C 2.023 179.512 177.584 -0.159 0.000 1.170 41 A CA 2.089 54.086 52.037 -0.066 0.000 0.636 41 A CB -0.127 18.843 19.000 -0.049 0.000 0.810 41 A HN 0.681 nan 8.150 nan 0.000 0.448 42 R N -2.404 117.987 120.500 -0.181 0.000 2.613 42 R HA 0.275 4.615 4.340 0.001 0.000 0.361 42 R C -0.331 175.907 176.300 -0.103 0.000 1.072 42 R CA 0.174 56.080 56.100 -0.324 0.000 1.089 42 R CB -0.148 29.905 30.300 -0.412 0.000 1.343 42 R HN 0.442 nan 8.270 nan 0.000 0.571 43 c N 2.729 121.320 118.600 -0.015 0.000 4.167 43 c HA -0.106 4.464 4.570 0.001 0.000 0.302 43 c C 1.828 176.081 174.090 0.272 0.000 1.384 43 c CA 1.180 57.570 56.329 0.102 0.000 2.041 43 c CB -1.586 40.932 42.510 0.013 0.000 1.303 43 c HN 0.644 nan 8.230 nan 0.000 0.718 44 E N -0.173 120.147 120.200 0.200 0.000 2.452 44 E HA 0.016 4.367 4.350 0.001 0.000 0.197 44 E C 0.209 176.895 176.600 0.143 0.000 1.022 44 E CA 0.629 57.105 56.400 0.126 0.000 0.890 44 E CB 0.069 29.657 29.700 -0.187 0.000 0.918 44 E HN 0.891 nan 8.360 nan 0.000 0.496 45 H N 0.341 119.537 119.070 0.210 0.000 2.472 45 H HA 0.596 5.153 4.556 0.000 0.000 0.338 45 H C -0.660 174.723 175.328 0.092 0.000 1.133 45 H CA -0.732 55.390 56.048 0.123 0.000 1.216 45 H CB 1.871 31.660 29.762 0.045 0.000 1.497 45 H HN 0.185 nan 8.280 nan 0.000 0.500 46 A N 2.343 125.180 122.820 0.030 0.000 2.328 46 A HA 0.115 4.436 4.320 0.001 0.000 0.284 46 A C -0.469 176.961 177.584 -0.257 0.000 1.160 46 A CA -0.926 50.847 52.037 -0.439 0.000 0.818 46 A CB -0.124 18.645 19.000 -0.384 0.000 1.087 46 A HN 0.826 nan 8.150 nan 0.000 0.504 47 D N 2.880 123.109 120.400 -0.285 0.000 2.348 47 D HA 0.133 4.774 4.640 0.001 0.000 0.259 47 D C 0.611 176.817 176.300 -0.157 0.000 1.296 47 D CA -0.246 53.661 54.000 -0.155 0.000 0.931 47 D CB 0.062 40.794 40.800 -0.113 0.000 1.067 47 D HN 0.407 nan 8.370 nan 0.000 0.503 48 L N 1.242 122.388 121.223 -0.128 0.000 2.551 48 L HA -0.111 4.229 4.340 0.001 0.000 0.230 48 L C 1.279 178.097 176.870 -0.087 0.000 1.163 48 L CA 0.491 55.265 54.840 -0.110 0.000 0.826 48 L CB -0.390 41.612 42.059 -0.096 0.000 0.943 48 L HN 0.476 nan 8.230 nan 0.000 0.452 49 L N 0.713 121.888 121.223 -0.081 0.000 2.821 49 L HA 0.201 4.542 4.340 0.001 0.000 0.239 49 L C 1.074 177.905 176.870 -0.065 0.000 1.391 49 L CA -0.659 54.144 54.840 -0.061 0.000 1.231 49 L CB -0.707 41.323 42.059 -0.049 0.000 1.598 49 L HN 0.127 nan 8.230 nan 0.000 0.428 50 A N 0.000 122.775 122.820 -0.074 0.000 2.254 50 A HA 0.000 4.320 4.320 0.001 0.000 0.244 50 A CA 0.000 51.993 52.037 -0.073 0.000 0.836 50 A CB 0.000 18.948 19.000 -0.087 0.000 0.831 50 A HN 0.000 nan 8.150 nan 0.000 0.486