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 1c9t_1_K DATA FIRST_RESID 7 DATA SEQUENCE TTPcGPVTcS GAQMcEVDKc VcSDLHcKVK cEHGFKKDDN GcEYAcIcAD DATA SEQUENCE APQ 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 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.689 174.700 -0.018 0.000 1.109 7 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 7 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 8 T N 1.170 115.713 114.554 -0.018 0.000 3.230 8 T HA 0.460 4.810 4.350 0.000 0.000 0.390 8 T C -3.465 171.227 174.700 -0.014 0.000 1.761 8 T CA -1.270 60.821 62.100 -0.015 0.000 1.129 8 T CB 1.675 70.532 68.868 -0.018 0.000 1.583 8 T HN 0.394 nan 8.240 nan 0.000 0.480 9 P HA 0.376 nan 4.420 nan 0.000 0.267 9 P C -0.611 176.683 177.300 -0.011 0.000 1.205 9 P CA -0.149 62.945 63.100 -0.009 0.000 0.765 9 P CB 0.498 32.194 31.700 -0.007 0.000 0.828 10 c N 3.761 122.354 118.600 -0.012 0.000 2.571 10 c HA 0.619 5.189 4.570 0.000 0.000 0.343 10 c C 1.313 175.396 174.090 -0.011 0.000 1.082 10 c CA 1.082 57.403 56.329 -0.013 0.000 1.339 10 c CB -0.435 42.065 42.510 -0.016 0.000 1.893 10 c HN 0.977 nan 8.230 nan 0.000 0.445 11 G N 7.745 116.539 108.800 -0.009 0.000 2.690 11 G HA2 -0.264 3.696 3.960 0.000 0.000 0.334 11 G HA3 -0.264 3.696 3.960 0.000 0.000 0.334 11 G C -0.826 174.069 174.900 -0.007 0.000 1.250 11 G CA 0.778 45.873 45.100 -0.008 0.000 0.994 11 G HN 0.666 nan 8.290 nan 0.000 0.549 12 P HA 0.240 nan 4.420 nan 0.000 0.245 12 P C 0.742 178.038 177.300 -0.006 0.000 1.203 12 P CA 1.615 64.712 63.100 -0.006 0.000 0.792 12 P CB -0.005 31.692 31.700 -0.006 0.000 0.997 13 V N -2.887 117.022 119.914 -0.008 0.000 3.184 13 V HA 0.851 4.971 4.120 0.000 0.000 0.308 13 V C -0.572 175.516 176.094 -0.010 0.000 1.243 13 V CA -0.767 61.528 62.300 -0.009 0.000 1.058 13 V CB 1.039 32.856 31.823 -0.010 0.000 1.183 13 V HN 0.052 nan 8.190 nan 0.000 0.471 14 T N -1.963 112.585 114.554 -0.011 0.000 3.031 14 T HA 0.424 4.774 4.350 0.000 0.000 0.305 14 T C -0.522 174.169 174.700 -0.016 0.000 0.985 14 T CA -0.306 61.787 62.100 -0.011 0.000 1.008 14 T CB 0.307 69.170 68.868 -0.008 0.000 1.005 14 T HN 0.923 nan 8.240 nan 0.000 0.444 15 c N 2.956 121.544 118.600 -0.021 0.000 2.634 15 c HA 0.583 5.153 4.570 0.000 0.000 0.418 15 c C 1.350 175.422 174.090 -0.029 0.000 1.373 15 c CA 0.120 56.430 56.329 -0.031 0.000 1.756 15 c CB -0.285 42.202 42.510 -0.038 0.000 2.589 15 c HN 0.997 nan 8.230 nan 0.000 0.602 16 S N 1.600 117.279 115.700 -0.036 0.000 2.718 16 S HA 0.674 5.144 4.470 0.000 0.000 0.300 16 S C 1.047 175.612 174.600 -0.059 0.000 1.117 16 S CA 0.474 58.657 58.200 -0.028 0.000 1.002 16 S CB 1.196 64.387 63.200 -0.015 0.000 1.092 16 S HN 1.307 nan 8.310 nan 0.000 0.542 17 G N 2.221 110.999 108.800 -0.037 0.000 2.689 17 G HA2 -0.360 3.600 3.960 0.000 0.000 0.371 17 G HA3 -0.360 3.600 3.960 0.000 0.000 0.371 17 G C 1.017 175.758 174.900 -0.264 0.000 1.062 17 G CA 1.061 46.106 45.100 -0.091 0.000 0.873 17 G HN 1.581 nan 8.290 nan 0.000 0.697 18 A N 0.329 122.836 122.820 -0.522 0.000 2.327 18 A HA 0.479 4.799 4.320 0.000 0.000 0.228 18 A C 1.062 178.482 177.584 -0.273 0.000 1.275 18 A CA 0.838 52.557 52.037 -0.531 0.000 0.875 18 A CB -0.080 18.453 19.000 -0.777 0.000 0.925 18 A HN 0.591 nan 8.150 nan 0.000 0.493 19 Q N 0.152 119.841 119.800 -0.184 0.000 2.230 19 Q HA 0.524 4.864 4.340 0.000 0.000 0.253 19 Q C -0.695 175.247 176.000 -0.096 0.000 0.919 19 Q CA -0.327 55.403 55.803 -0.121 0.000 0.908 19 Q CB 1.438 30.123 28.738 -0.088 0.000 1.245 19 Q HN 0.319 nan 8.270 nan 0.000 0.437 20 M N 1.336 120.887 119.600 -0.082 0.000 2.294 20 M HA 0.245 4.725 4.480 0.000 0.000 0.335 20 M C -0.528 175.742 176.300 -0.050 0.000 1.079 20 M CA -0.827 54.433 55.300 -0.066 0.000 0.982 20 M CB 1.169 33.728 32.600 -0.070 0.000 1.651 20 M HN 0.746 nan 8.290 nan 0.000 0.437 21 c N 3.592 122.168 118.600 -0.040 0.000 2.514 21 c HA 0.377 4.947 4.570 0.000 0.000 0.392 21 c C 0.448 174.521 174.090 -0.027 0.000 1.294 21 c CA -0.177 56.134 56.329 -0.031 0.000 1.957 21 c CB -0.254 42.240 42.510 -0.026 0.000 2.541 21 c HN 0.952 nan 8.230 nan 0.000 0.569 22 E N 4.575 124.760 120.200 -0.024 0.000 2.256 22 E HA 0.452 4.802 4.350 0.000 0.000 0.243 22 E C 0.710 177.300 176.600 -0.017 0.000 0.925 22 E CA -0.295 56.093 56.400 -0.021 0.000 0.748 22 E CB 0.604 30.291 29.700 -0.021 0.000 1.206 22 E HN 0.870 nan 8.360 nan 0.000 0.428 23 V N 3.222 123.127 119.914 -0.015 0.000 0.639 23 V HA -0.500 3.620 4.120 0.000 0.000 0.092 23 V C 1.226 177.313 176.094 -0.012 0.000 1.425 23 V CA 2.478 64.771 62.300 -0.012 0.000 3.259 23 V CB -1.080 30.737 31.823 -0.011 0.000 0.513 23 V HN 0.934 nan 8.190 nan 0.000 0.516 24 D N -0.734 119.659 120.400 -0.012 0.000 2.520 24 D HA 0.202 4.842 4.640 0.000 0.000 0.223 24 D C 0.429 176.722 176.300 -0.012 0.000 1.186 24 D CA 0.157 54.151 54.000 -0.011 0.000 0.821 24 D CB 1.087 41.882 40.800 -0.009 0.000 1.072 24 D HN 0.644 nan 8.370 nan 0.000 0.518 25 K N 0.379 120.771 120.400 -0.014 0.000 2.375 25 K HA 0.478 4.798 4.320 0.000 0.000 0.249 25 K C -1.572 175.016 176.600 -0.020 0.000 0.942 25 K CA -0.574 55.704 56.287 -0.015 0.000 0.806 25 K CB 2.775 35.267 32.500 -0.014 0.000 1.227 25 K HN -0.053 nan 8.250 nan 0.000 0.430 26 c N 4.295 122.882 118.600 -0.022 0.000 2.285 26 c HA 0.527 5.097 4.570 0.000 0.000 0.335 26 c C -0.080 173.990 174.090 -0.032 0.000 1.267 26 c CA -0.677 55.634 56.329 -0.029 0.000 1.762 26 c CB -0.314 42.177 42.510 -0.031 0.000 2.365 26 c HN 0.529 nan 8.230 nan 0.000 0.527 27 V N 1.637 121.528 119.914 -0.038 0.000 3.113 27 V HA 0.748 4.868 4.120 0.000 0.000 0.316 27 V C 0.065 176.127 176.094 -0.053 0.000 1.125 27 V CA -0.777 61.500 62.300 -0.038 0.000 1.026 27 V CB 0.911 32.715 31.823 -0.031 0.000 1.080 27 V HN 0.837 nan 8.190 nan 0.000 0.444 28 c N 1.994 120.564 118.600 -0.050 0.000 2.422 28 c HA 0.832 5.402 4.570 0.000 0.000 0.364 28 c C 0.908 174.961 174.090 -0.062 0.000 1.251 28 c CA 0.325 56.616 56.329 -0.064 0.000 2.441 28 c CB 0.832 43.317 42.510 -0.042 0.000 2.393 28 c HN 1.259 nan 8.230 nan 0.000 0.606 29 S N -0.474 115.174 115.700 -0.087 0.000 2.638 29 S HA 0.461 4.931 4.470 0.000 0.000 0.302 29 S C -0.595 173.961 174.600 -0.073 0.000 1.096 29 S CA -0.559 57.588 58.200 -0.088 0.000 0.953 29 S CB 1.386 64.512 63.200 -0.124 0.000 1.107 29 S HN 0.696 nan 8.310 nan 0.000 0.503 30 D N 0.358 120.735 120.400 -0.038 0.000 2.349 30 D HA 0.203 4.843 4.640 0.000 0.000 0.214 30 D C 0.026 176.350 176.300 0.040 0.000 1.063 30 D CA -0.189 53.839 54.000 0.048 0.000 0.847 30 D CB 0.076 40.901 40.800 0.042 0.000 0.933 30 D HN 0.365 nan 8.370 nan 0.000 0.513 31 L N 1.736 122.881 121.223 -0.130 0.000 2.562 31 L HA 0.180 4.520 4.340 0.000 0.000 0.271 31 L C -0.915 175.704 176.870 -0.418 0.000 1.167 31 L CA 0.868 55.595 54.840 -0.187 0.000 0.917 31 L CB -0.218 41.722 42.059 -0.199 0.000 1.187 31 L HN 0.058 nan 8.230 nan 0.000 0.482 32 H N 2.188 121.157 119.070 -0.168 0.000 3.046 32 H HA 0.427 4.983 4.556 0.000 0.000 0.363 32 H C -0.328 174.924 175.328 -0.127 0.000 1.203 32 H CA -0.378 55.503 56.048 -0.277 0.000 1.169 32 H CB 1.065 30.566 29.762 -0.436 0.000 1.851 32 H HN 0.913 nan 8.280 nan 0.000 0.546 33 c N 0.899 119.528 118.600 0.049 0.000 2.580 33 c HA 0.317 4.887 4.570 0.000 0.000 0.371 33 c C 0.817 175.021 174.090 0.190 0.000 1.308 33 c CA -0.857 55.538 56.329 0.109 0.000 2.428 33 c CB 0.302 42.891 42.510 0.130 0.000 2.529 33 c HN 0.814 nan 8.230 nan 0.000 0.657 34 K N 1.436 121.923 120.400 0.145 0.000 2.994 34 K HA 0.289 4.609 4.320 0.000 0.000 0.231 34 K C 0.557 177.235 176.600 0.130 0.000 1.174 34 K CA -0.207 56.165 56.287 0.141 0.000 1.221 34 K CB -0.134 32.418 32.500 0.086 0.000 1.166 34 K HN 0.714 nan 8.250 nan 0.000 0.453 35 V N -1.973 118.046 119.914 0.176 0.000 3.596 35 V HA 0.302 4.422 4.120 0.000 0.000 0.288 35 V C 0.046 176.152 176.094 0.020 0.000 1.021 35 V CA -0.732 61.620 62.300 0.087 0.000 1.020 35 V CB 0.994 32.865 31.823 0.081 0.000 1.243 35 V HN 0.191 nan 8.190 nan 0.000 0.433 36 K N 0.559 120.930 120.400 -0.049 0.000 2.527 36 K HA 0.469 4.789 4.320 0.000 0.000 0.240 36 K C -1.304 175.193 176.600 -0.172 0.000 0.989 36 K CA -0.509 55.718 56.287 -0.099 0.000 0.985 36 K CB 0.631 33.095 32.500 -0.060 0.000 1.221 36 K HN 0.955 nan 8.250 nan 0.000 0.458 37 c N 3.582 121.999 118.600 -0.305 0.000 2.514 37 c HA 0.080 4.650 4.570 0.000 0.000 0.392 37 c C 1.836 175.784 174.090 -0.237 0.000 1.294 37 c CA -0.532 55.605 56.329 -0.320 0.000 1.957 37 c CB 0.288 42.497 42.510 -0.500 0.000 2.541 37 c HN 0.926 nan 8.230 nan 0.000 0.569 38 E N 1.461 121.519 120.200 -0.237 0.000 2.085 38 E HA -0.257 4.093 4.350 0.000 0.000 0.194 38 E C 0.616 177.140 176.600 -0.126 0.000 0.994 38 E CA 1.730 57.996 56.400 -0.223 0.000 0.801 38 E CB -0.248 29.247 29.700 -0.342 0.000 0.743 38 E HN 0.930 nan 8.360 nan 0.000 0.453 39 H N 0.379 119.388 119.070 -0.101 0.000 2.520 39 H HA 0.363 4.919 4.556 0.000 0.000 0.284 39 H C 0.484 175.755 175.328 -0.095 0.000 1.037 39 H CA -0.477 55.523 56.048 -0.079 0.000 1.168 39 H CB 1.034 30.763 29.762 -0.055 0.000 1.497 39 H HN 0.405 nan 8.280 nan 0.000 0.547 40 G N 0.622 109.376 108.800 -0.078 0.000 2.756 40 G HA2 -0.252 3.708 3.960 0.000 0.000 0.678 40 G HA3 -0.252 3.708 3.960 0.000 0.000 0.678 40 G C -0.654 174.126 174.900 -0.200 0.000 1.349 40 G CA -0.958 44.054 45.100 -0.146 0.000 0.847 40 G HN 0.184 nan 8.290 nan 0.000 0.548 41 F N 1.091 121.056 119.950 0.027 0.000 2.471 41 F HA 0.391 4.918 4.527 0.000 0.000 0.353 41 F C 1.380 177.263 175.800 0.139 0.000 1.113 41 F CA 0.632 58.687 58.000 0.091 0.000 1.262 41 F CB 1.040 40.111 39.000 0.118 0.000 1.146 41 F HN 0.589 nan 8.300 nan 0.000 0.578 42 K N 3.990 124.614 120.400 0.373 0.000 2.451 42 K HA 0.109 4.429 4.320 0.000 0.000 0.280 42 K C -0.819 176.049 176.600 0.447 0.000 1.020 42 K CA -0.152 56.309 56.287 0.290 0.000 1.008 42 K CB 0.432 32.997 32.500 0.109 0.000 0.917 42 K HN 0.584 nan 8.250 nan 0.000 0.478 43 K N 3.683 124.271 120.400 0.313 0.000 2.182 43 K HA 0.109 4.429 4.320 0.000 0.000 0.262 43 K C -0.515 176.242 176.600 0.261 0.000 0.957 43 K CA -0.989 55.452 56.287 0.257 0.000 0.842 43 K CB 1.198 33.788 32.500 0.150 0.000 1.099 43 K HN 0.762 nan 8.250 nan 0.000 0.438 44 D N 0.991 121.494 120.400 0.171 0.000 2.411 44 D HA 0.004 4.644 4.640 0.000 0.000 0.251 44 D C 0.034 176.379 176.300 0.074 0.000 1.201 44 D CA -0.228 53.857 54.000 0.142 0.000 0.996 44 D CB 0.649 41.423 40.800 -0.044 0.000 1.101 44 D HN 0.426 nan 8.370 nan 0.000 0.504 45 D N -0.884 119.554 120.400 0.063 0.000 2.271 45 D HA -0.156 4.484 4.640 0.000 0.000 0.207 45 D C 0.949 177.261 176.300 0.021 0.000 0.983 45 D CA 1.218 55.242 54.000 0.041 0.000 0.878 45 D CB -0.254 40.567 40.800 0.036 0.000 0.920 45 D HN 0.449 nan 8.370 nan 0.000 0.479 46 N N -1.116 117.587 118.700 0.005 0.000 2.412 46 N HA 0.176 4.916 4.740 0.000 0.000 0.184 46 N C 1.254 176.762 175.510 -0.003 0.000 1.101 46 N CA 0.517 53.563 53.050 -0.006 0.000 0.881 46 N CB 0.990 39.462 38.487 -0.024 0.000 0.969 46 N HN 0.193 nan 8.380 nan 0.000 0.459 47 G N -0.370 108.435 108.800 0.008 0.000 2.213 47 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 47 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 47 G C 0.165 175.074 174.900 0.015 0.000 0.992 47 G CA -0.205 44.906 45.100 0.017 0.000 0.632 47 G HN 0.357 nan 8.290 nan 0.000 0.511 48 c N 1.715 120.304 118.600 -0.019 0.000 2.605 48 c HA 0.582 5.152 4.570 0.000 0.000 0.404 48 c C 0.789 174.867 174.090 -0.020 0.000 1.284 48 c CA -0.455 55.849 56.329 -0.041 0.000 2.199 48 c CB 0.652 43.097 42.510 -0.109 0.000 2.647 48 c HN 0.526 nan 8.230 nan 0.000 0.604 49 E N 0.228 120.450 120.200 0.037 0.000 2.231 49 E HA 0.276 4.626 4.350 0.000 0.000 0.277 49 E C -1.247 175.397 176.600 0.074 0.000 0.999 49 E CA -0.275 56.229 56.400 0.173 0.000 0.827 49 E CB 0.791 30.687 29.700 0.326 0.000 1.101 49 E HN 0.549 nan 8.360 nan 0.000 0.393 50 Y N 1.144 121.515 120.300 0.119 0.000 2.425 50 Y HA 0.022 4.572 4.550 0.000 0.000 0.331 50 Y C 1.383 177.205 175.900 -0.130 0.000 1.157 50 Y CA 0.280 58.393 58.100 0.022 0.000 1.372 50 Y CB 0.833 39.350 38.460 0.095 0.000 1.253 50 Y HN 0.748 nan 8.280 nan 0.000 0.536 51 A N 1.995 124.690 122.820 -0.208 0.000 1.881 51 A HA -0.284 4.036 4.320 0.000 0.000 0.219 51 A C 1.396 178.798 177.584 -0.304 0.000 1.215 51 A CA 2.067 53.799 52.037 -0.509 0.000 0.648 51 A CB -0.952 17.881 19.000 -0.279 0.000 0.832 51 A HN 0.765 nan 8.150 nan 0.000 0.455 52 c N 0.054 118.672 118.600 0.030 0.000 3.290 52 c HA 0.705 5.275 4.570 0.000 0.000 0.206 52 c C -0.621 173.668 174.090 0.332 0.000 1.639 52 c CA -0.672 55.798 56.329 0.235 0.000 1.408 52 c CB -1.962 40.629 42.510 0.134 0.000 2.197 52 c HN 0.390 nan 8.230 nan 0.000 0.508 53 I N 1.312 122.173 120.570 0.486 0.000 2.644 53 I HA 0.358 4.528 4.170 0.000 0.000 0.291 53 I C -0.319 175.995 176.117 0.328 0.000 1.180 53 I CA -0.219 61.241 61.300 0.266 0.000 1.040 53 I CB 1.763 39.780 38.000 0.028 0.000 1.255 53 I HN 0.200 nan 8.210 nan 0.000 0.422 54 c N 4.045 122.693 118.600 0.080 0.000 2.364 54 c HA 0.786 5.357 4.570 0.000 0.000 0.356 54 c C 0.923 175.008 174.090 -0.010 0.000 1.201 54 c CA -0.652 55.642 56.329 -0.058 0.000 2.227 54 c CB 0.941 43.346 42.510 -0.175 0.000 2.387 54 c HN 0.804 nan 8.230 nan 0.000 0.546 55 A N 1.381 124.210 122.820 0.015 0.000 2.401 55 A HA 0.303 4.623 4.320 0.000 0.000 0.259 55 A C 0.702 178.353 177.584 0.112 0.000 1.103 55 A CA -0.014 52.065 52.037 0.071 0.000 0.789 55 A CB 0.140 19.202 19.000 0.103 0.000 1.035 55 A HN 0.924 nan 8.150 nan 0.000 0.491 56 D N 0.538 121.005 120.400 0.110 0.000 2.317 56 D HA 0.313 4.953 4.640 0.000 0.000 0.211 56 D C 0.566 177.063 176.300 0.329 0.000 0.966 56 D CA 1.830 55.917 54.000 0.145 0.000 0.876 56 D CB 0.231 41.069 40.800 0.062 0.000 0.927 56 D HN 0.751 nan 8.370 nan 0.000 0.519 57 A N 0.173 123.129 122.820 0.227 0.000 2.594 57 A HA 0.551 4.871 4.320 0.000 0.000 0.295 57 A C -2.691 174.663 177.584 -0.383 0.000 1.071 57 A CA -1.262 50.675 52.037 -0.167 0.000 0.685 57 A CB 1.308 20.257 19.000 -0.086 0.000 1.285 57 A HN -0.190 nan 8.150 nan 0.000 0.405 58 P HA 0.242 nan 4.420 nan 0.000 0.268 58 P C -0.572 176.635 177.300 -0.154 0.000 1.205 58 P CA 0.260 63.148 63.100 -0.353 0.000 0.771 58 P CB 0.727 32.228 31.700 -0.332 0.000 0.858 59 Q N 0.000 119.757 119.800 -0.071 0.000 0.000 59 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 59 Q CA 0.000 55.785 55.803 -0.030 0.000 0.000 59 Q CB 0.000 28.742 28.738 0.006 0.000 0.000 59 Q HN 0.000 nan 8.270 nan 0.000 0.000