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 1mt1_1_A DATA FIRST_RESID 7 DATA SEQUENCE PLHAYFKLPN TVSLVAGSSE GETPLNAFDG ALLNAGIGNV NLIRIS 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.354 177.300 0.089 0.000 1.155 7 P CA 0.000 63.156 63.100 0.094 0.000 0.800 7 P CB 0.000 31.789 31.700 0.149 0.000 0.726 8 L N 0.037 121.317 121.223 0.094 0.000 2.465 8 L HA 0.023 4.362 4.340 -0.002 0.000 0.224 8 L C 0.932 177.891 176.870 0.148 0.000 1.145 8 L CA 0.875 55.772 54.840 0.095 0.000 0.834 8 L CB -0.242 41.865 42.059 0.080 0.000 0.944 8 L HN 0.476 nan 8.230 nan 0.000 0.451 9 H N 0.360 119.465 119.070 0.058 0.000 2.970 9 H HA 0.394 4.949 4.556 -0.002 0.000 0.315 9 H C -0.675 174.717 175.328 0.106 0.000 0.992 9 H CA -0.718 55.371 56.048 0.068 0.000 1.363 9 H CB 1.490 31.289 29.762 0.062 0.000 1.532 9 H HN 0.027 nan 8.280 nan 0.000 0.514 10 A N 5.299 128.038 122.820 -0.135 0.000 2.548 10 A HA 0.078 4.396 4.320 -0.002 0.000 0.247 10 A C -0.605 176.992 177.584 0.022 0.000 1.067 10 A CA 0.045 52.052 52.037 -0.050 0.000 0.757 10 A CB -0.743 18.200 19.000 -0.095 0.000 0.996 10 A HN 0.655 nan 8.150 nan 0.000 0.504 11 Y N 2.298 122.612 120.300 0.023 0.000 2.330 11 Y HA 0.603 5.153 4.550 -0.001 0.000 0.336 11 Y C -0.476 175.477 175.900 0.088 0.000 1.036 11 Y CA -2.051 56.099 58.100 0.083 0.000 1.125 11 Y CB 0.578 39.090 38.460 0.086 0.000 1.194 11 Y HN 0.590 nan 8.280 nan 0.000 0.469 12 F N 6.347 126.290 119.950 -0.011 0.000 2.572 12 F HA 0.383 4.907 4.527 -0.004 0.000 0.370 12 F C -0.528 175.189 175.800 -0.140 0.000 1.103 12 F CA -0.389 57.554 58.000 -0.095 0.000 1.286 12 F CB 0.426 39.425 39.000 -0.003 0.000 1.105 12 F HN 0.735 nan 8.300 nan 0.000 0.583 13 K N 5.091 124.802 120.400 -1.149 0.000 2.551 13 K HA 0.608 4.926 4.320 -0.002 0.000 0.269 13 K C -2.153 173.932 176.600 -0.857 0.000 0.949 13 K CA -1.151 54.583 56.287 -0.921 0.000 0.849 13 K CB 1.560 33.679 32.500 -0.636 0.000 1.411 13 K HN 0.485 nan 8.250 nan 0.000 0.432 14 L N 1.621 122.522 121.223 -0.535 0.000 2.421 14 L HA 0.443 4.781 4.340 -0.002 0.000 0.263 14 L C -2.147 174.613 176.870 -0.184 0.000 1.122 14 L CA -1.699 52.965 54.840 -0.293 0.000 0.804 14 L CB -0.106 41.855 42.059 -0.163 0.000 1.150 14 L HN 0.608 nan 8.230 nan 0.000 0.457 15 P HA 0.083 nan 4.420 nan 0.000 0.265 15 P C -0.550 176.713 177.300 -0.063 0.000 1.187 15 P CA 0.253 63.307 63.100 -0.077 0.000 0.766 15 P CB 0.351 32.025 31.700 -0.044 0.000 0.820 16 N N -1.123 117.546 118.700 -0.052 0.000 2.170 16 N HA 0.083 4.821 4.740 -0.002 0.000 0.222 16 N C -0.689 174.808 175.510 -0.021 0.000 1.218 16 N CA -0.281 52.749 53.050 -0.033 0.000 0.889 16 N CB 0.045 38.516 38.487 -0.027 0.000 1.083 16 N HN 0.367 nan 8.380 nan 0.000 0.520 17 T N -2.474 112.066 114.554 -0.022 0.000 2.909 17 T HA 0.726 5.074 4.350 -0.002 0.000 0.299 17 T C -1.129 173.563 174.700 -0.014 0.000 1.073 17 T CA -0.732 61.359 62.100 -0.016 0.000 0.999 17 T CB 1.961 70.820 68.868 -0.015 0.000 1.098 17 T HN -0.149 nan 8.240 nan 0.000 0.477 18 V N 2.043 121.951 119.914 -0.010 0.000 2.638 18 V HA 0.713 4.832 4.120 -0.002 0.000 0.306 18 V C -0.448 175.642 176.094 -0.007 0.000 1.052 18 V CA -0.729 61.566 62.300 -0.008 0.000 0.885 18 V CB 2.218 34.038 31.823 -0.006 0.000 0.999 18 V HN 1.128 nan 8.190 nan 0.000 0.424 19 S N 5.234 120.929 115.700 -0.008 0.000 2.532 19 S HA 0.681 5.150 4.470 -0.002 0.000 0.299 19 S C -0.677 173.918 174.600 -0.008 0.000 1.105 19 S CA -0.566 57.629 58.200 -0.008 0.000 1.018 19 S CB 1.417 64.611 63.200 -0.010 0.000 1.021 19 S HN 0.533 nan 8.310 nan 0.000 0.483 20 L N 3.900 125.118 121.223 -0.008 0.000 2.264 20 L HA 0.666 5.005 4.340 -0.002 0.000 0.289 20 L C -0.148 176.715 176.870 -0.011 0.000 1.044 20 L CA -0.709 54.126 54.840 -0.008 0.000 0.807 20 L CB 0.829 42.884 42.059 -0.005 0.000 1.192 20 L HN 0.478 nan 8.230 nan 0.000 0.425 21 V N 0.631 120.536 119.914 -0.014 0.000 3.102 21 V HA 1.052 5.170 4.120 -0.002 0.000 0.312 21 V C -0.484 175.596 176.094 -0.023 0.000 1.135 21 V CA -0.638 61.649 62.300 -0.021 0.000 1.022 21 V CB 1.869 33.675 31.823 -0.028 0.000 1.056 21 V HN 0.835 nan 8.190 nan 0.000 0.436 22 A N 0.479 123.283 122.820 -0.027 0.000 2.604 22 A HA 1.063 5.381 4.320 -0.002 0.000 0.295 22 A C -0.246 177.317 177.584 -0.036 0.000 1.067 22 A CA -0.084 51.936 52.037 -0.028 0.000 0.683 22 A CB 1.550 20.541 19.000 -0.016 0.000 1.281 22 A HN 2.504 nan 8.150 nan 0.000 0.407 23 G N -0.581 108.194 108.800 -0.041 0.000 2.523 23 G HA2 0.792 4.750 3.960 -0.002 0.000 0.291 23 G HA3 0.792 4.750 3.960 -0.002 0.000 0.291 23 G C -0.779 174.096 174.900 -0.042 0.000 1.450 23 G CA 0.388 45.461 45.100 -0.045 0.000 0.790 23 G HN 2.112 nan 8.290 nan 0.000 0.496 24 S N -1.598 114.081 115.700 -0.035 0.000 2.607 24 S HA 0.916 5.384 4.470 -0.002 0.000 0.273 24 S C -0.744 173.841 174.600 -0.023 0.000 1.148 24 S CA -0.046 58.140 58.200 -0.023 0.000 0.833 24 S CB 1.904 65.097 63.200 -0.010 0.000 1.130 24 S HN 2.107 nan 8.310 nan 0.000 0.470 25 S N -0.115 115.578 115.700 -0.012 0.000 2.586 25 S HA 0.523 4.991 4.470 -0.002 0.000 0.277 25 S C -1.870 172.733 174.600 0.006 0.000 1.131 25 S CA -0.502 57.693 58.200 -0.008 0.000 0.848 25 S CB 1.637 64.825 63.200 -0.019 0.000 1.091 25 S HN 0.937 nan 8.310 nan 0.000 0.453 26 E N 0.529 120.732 120.200 0.006 0.000 2.280 26 E HA 0.795 5.144 4.350 -0.002 0.000 0.264 26 E C 0.025 176.634 176.600 0.015 0.000 1.064 26 E CA 0.292 56.699 56.400 0.011 0.000 0.900 26 E CB 1.535 31.239 29.700 0.007 0.000 1.123 26 E HN 0.969 nan 8.360 nan 0.000 0.418 27 G N 1.262 110.073 108.800 0.020 0.000 2.673 27 G HA2 0.170 4.128 3.960 -0.002 0.000 0.292 27 G HA3 0.170 4.128 3.960 -0.002 0.000 0.292 27 G C -0.368 174.545 174.900 0.021 0.000 1.450 27 G CA -0.546 44.568 45.100 0.023 0.000 0.837 27 G HN 0.536 nan 8.290 nan 0.000 0.505 28 E N -0.888 119.323 120.200 0.019 0.000 2.274 28 E HA 0.055 4.404 4.350 -0.002 0.000 0.194 28 E C 1.197 177.807 176.600 0.017 0.000 0.996 28 E CA 1.348 57.757 56.400 0.016 0.000 0.840 28 E CB 0.250 29.957 29.700 0.013 0.000 0.772 28 E HN 0.627 nan 8.360 nan 0.000 0.491 29 T N -4.217 110.351 114.554 0.023 0.000 2.841 29 T HA 0.246 4.594 4.350 -0.002 0.000 0.296 29 T C -2.526 172.194 174.700 0.032 0.000 1.166 29 T CA -1.826 60.287 62.100 0.022 0.000 1.007 29 T CB 1.796 70.675 68.868 0.019 0.000 1.253 29 T HN -0.371 nan 8.240 nan 0.000 0.511 30 P HA -0.023 nan 4.420 nan 0.000 0.215 30 P C 1.645 178.985 177.300 0.066 0.000 1.153 30 P CA 0.374 63.495 63.100 0.035 0.000 0.853 30 P CB 0.021 31.724 31.700 0.005 0.000 0.788 31 L N -0.404 120.847 121.223 0.048 0.000 2.056 31 L HA -0.103 4.235 4.340 -0.002 0.000 0.207 31 L C 1.804 178.755 176.870 0.135 0.000 1.078 31 L CA 1.885 56.773 54.840 0.081 0.000 0.749 31 L CB -1.205 40.878 42.059 0.039 0.000 0.901 31 L HN -0.068 nan 8.230 nan 0.000 0.433 32 N N -0.357 118.394 118.700 0.085 0.000 2.244 32 N HA -0.095 4.643 4.740 -0.002 0.000 0.183 32 N C 1.758 177.312 175.510 0.074 0.000 1.016 32 N CA 1.281 54.373 53.050 0.070 0.000 0.866 32 N CB -0.141 38.372 38.487 0.042 0.000 0.980 32 N HN 0.475 nan 8.380 nan 0.000 0.430 33 A N 0.690 123.562 122.820 0.086 0.000 1.930 33 A HA -0.093 4.225 4.320 -0.002 0.000 0.217 33 A C 2.026 179.674 177.584 0.106 0.000 1.175 33 A CA 0.674 52.757 52.037 0.077 0.000 0.627 33 A CB -0.779 18.265 19.000 0.073 0.000 0.815 33 A HN 0.263 nan 8.150 nan 0.000 0.443 34 F N 1.241 121.191 119.950 -0.001 0.000 2.102 34 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 34 F C 1.889 177.688 175.800 -0.001 0.000 1.105 34 F CA 2.098 60.097 58.000 -0.001 0.000 1.239 34 F CB -0.331 38.668 39.000 -0.001 0.000 0.991 34 F HN 0.341 nan 8.300 nan 0.000 0.474 35 D N -0.144 120.304 120.400 0.081 0.000 2.123 35 D HA -0.146 4.492 4.640 -0.002 0.000 0.196 35 D C 2.454 178.700 176.300 -0.090 0.000 0.992 35 D CA 1.691 55.676 54.000 -0.026 0.000 0.833 35 D CB -0.878 39.956 40.800 0.056 0.000 0.954 35 D HN 0.362 nan 8.370 nan 0.000 0.455 36 G N -0.014 108.759 108.800 -0.046 0.000 2.418 36 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.217 36 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.217 36 G C 1.723 176.571 174.900 -0.086 0.000 1.158 36 G CA 1.198 46.268 45.100 -0.049 0.000 0.771 36 G HN 0.441 nan 8.290 nan 0.000 0.545 37 A N 0.581 123.326 122.820 -0.124 0.000 1.930 37 A HA 0.122 4.441 4.320 -0.002 0.000 0.217 37 A C 2.427 179.891 177.584 -0.200 0.000 1.175 37 A CA 1.152 53.101 52.037 -0.146 0.000 0.627 37 A CB -0.348 18.561 19.000 -0.152 0.000 0.815 37 A HN 0.351 nan 8.150 nan 0.000 0.443 38 L N -0.786 120.253 121.223 -0.308 0.000 2.046 38 L HA -0.186 4.153 4.340 -0.002 0.000 0.208 38 L C 2.589 179.369 176.870 -0.150 0.000 1.077 38 L CA 1.157 55.833 54.840 -0.274 0.000 0.747 38 L CB -0.704 41.154 42.059 -0.335 0.000 0.896 38 L HN 0.370 nan 8.230 nan 0.000 0.432 39 L N -0.163 120.989 121.223 -0.119 0.000 2.046 39 L HA -0.247 4.092 4.340 -0.002 0.000 0.208 39 L C 2.500 179.333 176.870 -0.062 0.000 1.077 39 L CA 1.454 56.249 54.840 -0.073 0.000 0.747 39 L CB -0.677 41.349 42.059 -0.054 0.000 0.896 39 L HN 0.434 nan 8.230 nan 0.000 0.432 40 N N 0.270 118.931 118.700 -0.066 0.000 2.289 40 N HA -0.158 4.580 4.740 -0.002 0.000 0.184 40 N C 1.655 177.134 175.510 -0.052 0.000 1.016 40 N CA 1.157 54.176 53.050 -0.051 0.000 0.872 40 N CB 0.197 38.656 38.487 -0.048 0.000 0.973 40 N HN 0.326 nan 8.380 nan 0.000 0.433 41 A N -0.049 122.730 122.820 -0.069 0.000 2.169 41 A HA 0.274 4.592 4.320 -0.002 0.000 0.212 41 A C 1.403 178.957 177.584 -0.051 0.000 1.153 41 A CA 0.981 52.981 52.037 -0.062 0.000 0.756 41 A CB -0.311 18.641 19.000 -0.080 0.000 0.813 41 A HN 0.431 nan 8.150 nan 0.000 0.471 42 G N -1.357 107.412 108.800 -0.051 0.000 2.132 42 G HA2 -0.196 3.762 3.960 -0.002 0.000 0.228 42 G HA3 -0.196 3.762 3.960 -0.002 0.000 0.228 42 G C 0.276 175.152 174.900 -0.041 0.000 1.000 42 G CA 0.268 45.344 45.100 -0.040 0.000 0.693 42 G HN 0.908 nan 8.290 nan 0.000 0.515 43 I N 0.194 120.732 120.570 -0.054 0.000 3.336 43 I HA 0.368 4.537 4.170 -0.002 0.000 0.323 43 I C 1.596 177.676 176.117 -0.061 0.000 1.520 43 I CA 0.363 61.633 61.300 -0.050 0.000 0.959 43 I CB -0.174 37.797 38.000 -0.049 0.000 1.463 43 I HN 0.095 nan 8.210 nan 0.000 0.571 44 G N 0.722 109.485 108.800 -0.062 0.000 2.712 44 G HA2 -0.086 3.872 3.960 -0.002 0.000 0.212 44 G HA3 -0.086 3.872 3.960 -0.002 0.000 0.212 44 G C 0.779 175.659 174.900 -0.033 0.000 1.142 44 G CA 0.231 45.294 45.100 -0.063 0.000 0.789 44 G HN 0.355 nan 8.290 nan 0.000 0.535 45 N N 0.303 118.988 118.700 -0.024 0.000 2.328 45 N HA 0.182 4.921 4.740 -0.002 0.000 0.247 45 N C -0.136 175.370 175.510 -0.006 0.000 1.165 45 N CA 0.028 53.071 53.050 -0.012 0.000 0.873 45 N CB 1.542 40.022 38.487 -0.011 0.000 1.125 45 N HN 0.289 nan 8.380 nan 0.000 0.513 46 V N -2.532 117.379 119.914 -0.006 0.000 3.074 46 V HA 0.567 4.685 4.120 -0.002 0.000 0.314 46 V C -0.337 175.764 176.094 0.011 0.000 1.117 46 V CA -1.168 61.133 62.300 0.000 0.000 1.014 46 V CB 2.279 34.100 31.823 -0.004 0.000 1.057 46 V HN -0.102 nan 8.190 nan 0.000 0.438 47 N N 2.583 121.293 118.700 0.016 0.000 2.406 47 N HA 0.442 5.181 4.740 -0.002 0.000 0.251 47 N C -0.719 174.809 175.510 0.030 0.000 1.069 47 N CA -0.095 52.971 53.050 0.027 0.000 0.947 47 N CB 1.304 39.803 38.487 0.022 0.000 1.111 47 N HN 0.658 nan 8.380 nan 0.000 0.497 48 L N 3.488 124.740 121.223 0.048 0.000 2.319 48 L HA 0.336 4.674 4.340 -0.002 0.000 0.280 48 L C 0.198 177.097 176.870 0.049 0.000 1.099 48 L CA -0.423 54.448 54.840 0.051 0.000 0.828 48 L CB 0.751 42.858 42.059 0.081 0.000 1.150 48 L HN 0.242 nan 8.230 nan 0.000 0.442 49 I N 4.492 125.084 120.570 0.036 0.000 2.307 49 I HA 0.248 4.417 4.170 -0.002 0.000 0.287 49 I C 0.520 176.656 176.117 0.031 0.000 1.054 49 I CA -0.287 61.031 61.300 0.029 0.000 1.218 49 I CB 0.875 38.888 38.000 0.022 0.000 1.398 49 I HN 0.646 nan 8.210 nan 0.000 0.475 50 R N 7.130 127.651 120.500 0.034 0.000 2.484 50 R HA 0.278 4.616 4.340 -0.002 0.000 0.293 50 R C -0.185 176.129 176.300 0.024 0.000 1.023 50 R CA -0.095 56.025 56.100 0.034 0.000 1.037 50 R CB 0.485 30.805 30.300 0.033 0.000 0.951 50 R HN 0.660 nan 8.270 nan 0.000 0.418 51 I N 1.329 121.913 120.570 0.023 0.000 2.437 51 I HA 0.484 4.653 4.170 -0.002 0.000 0.298 51 I C -0.284 175.843 176.117 0.017 0.000 0.984 51 I CA -0.659 60.652 61.300 0.019 0.000 1.214 51 I CB 2.052 40.062 38.000 0.018 0.000 1.365 51 I HN 0.602 nan 8.210 nan 0.000 0.469 52 S N 0.000 115.708 115.700 0.014 0.000 2.498 52 S HA 0.000 4.468 4.470 -0.002 0.000 0.327 52 S CA 0.000 58.207 58.200 0.012 0.000 1.107 52 S CB 0.000 63.205 63.200 0.009 0.000 0.593 52 S HN 0.000 nan 8.310 nan 0.000 0.517