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 3ddt_1_C DATA FIRST_RESID 1 DATA SEQUENCE GSHPMCKEHE DEKINIYCLT CEVPTCSMCK VFGIHKACEV APLQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.920 174.900 0.034 0.000 0.946 1 G CA 0.000 45.119 45.100 0.031 0.000 0.502 2 S N -1.359 114.371 115.700 0.050 0.000 4.163 2 S HA 0.282 4.752 4.470 0.000 0.000 0.164 2 S C -0.072 174.568 174.600 0.066 0.000 0.896 2 S CA 0.139 58.368 58.200 0.049 0.000 1.125 2 S CB -0.527 62.705 63.200 0.055 0.000 1.698 2 S HN 0.491 nan 8.310 nan 0.000 0.817 3 H N 3.790 122.868 119.070 0.014 0.000 2.964 3 H HA 0.284 4.840 4.556 0.001 0.000 0.328 3 H C -2.602 172.738 175.328 0.020 0.000 1.030 3 H CA -0.817 55.240 56.048 0.016 0.000 1.445 3 H CB 0.592 30.363 29.762 0.016 0.000 1.449 3 H HN 0.201 nan 8.280 nan 0.000 0.581 4 P HA 0.018 nan 4.420 nan 0.000 0.267 4 P C -0.212 177.229 177.300 0.235 0.000 1.205 4 P CA 0.115 63.314 63.100 0.165 0.000 0.765 4 P CB 0.446 32.193 31.700 0.078 0.000 0.828 5 M N 1.765 121.446 119.600 0.135 0.000 2.578 5 M HA 0.234 4.714 4.480 0.000 0.000 0.321 5 M C 0.065 176.423 176.300 0.096 0.000 1.182 5 M CA -1.246 54.117 55.300 0.105 0.000 0.965 5 M CB 1.408 34.053 32.600 0.075 0.000 1.694 5 M HN 0.320 nan 8.290 nan 0.000 0.461 6 C N 3.194 122.557 119.300 0.104 0.000 2.653 6 C HA 0.127 4.587 4.460 0.000 0.000 0.421 6 C C 1.920 176.959 174.990 0.081 0.000 1.334 6 C CA -0.096 58.993 59.018 0.118 0.000 1.885 6 C CB 0.076 27.930 27.740 0.190 0.000 2.645 6 C HN 0.797 nan 8.230 nan 0.000 0.601 7 K N 2.325 122.761 120.400 0.060 0.000 2.097 7 K HA -0.063 4.257 4.320 0.000 0.000 0.205 7 K C 1.771 178.357 176.600 -0.023 0.000 1.050 7 K CA 1.619 57.919 56.287 0.022 0.000 0.938 7 K CB 0.030 32.541 32.500 0.020 0.000 0.718 7 K HN 0.739 nan 8.250 nan 0.000 0.442 8 E N -0.142 120.026 120.200 -0.054 0.000 2.299 8 E HA -0.041 4.309 4.350 0.000 0.000 0.193 8 E C 0.084 176.410 176.600 -0.457 0.000 0.998 8 E CA 0.690 56.943 56.400 -0.245 0.000 0.851 8 E CB 0.056 29.583 29.700 -0.288 0.000 0.795 8 E HN 0.421 nan 8.360 nan 0.000 0.492 9 H N 0.184 119.277 119.070 0.039 0.000 2.423 9 H HA 0.231 4.787 4.556 0.000 0.000 0.237 9 H C 0.419 175.763 175.328 0.027 0.000 1.391 9 H CA -0.184 55.885 56.048 0.035 0.000 1.453 9 H CB 0.568 30.361 29.762 0.052 0.000 1.484 9 H HN -0.001 nan 8.280 nan 0.000 0.505 10 E N 0.927 121.172 120.200 0.076 0.000 2.273 10 E HA -0.181 4.170 4.350 0.000 0.000 0.198 10 E C 0.527 177.161 176.600 0.057 0.000 1.002 10 E CA 1.004 57.436 56.400 0.053 0.000 0.828 10 E CB 0.213 29.929 29.700 0.025 0.000 0.747 10 E HN 0.643 nan 8.360 nan 0.000 0.491 11 D N 0.333 120.774 120.400 0.068 0.000 2.349 11 D HA 0.023 4.664 4.640 0.000 0.000 0.214 11 D C 0.054 176.375 176.300 0.035 0.000 1.063 11 D CA 0.348 54.374 54.000 0.044 0.000 0.847 11 D CB 0.442 41.264 40.800 0.037 0.000 0.933 11 D HN 0.079 nan 8.370 nan 0.000 0.513 12 E N 1.323 121.560 120.200 0.062 0.000 2.179 12 E HA 0.269 4.619 4.350 0.000 0.000 0.275 12 E C -0.021 176.589 176.600 0.016 0.000 0.945 12 E CA -0.396 56.023 56.400 0.032 0.000 0.792 12 E CB 2.186 31.915 29.700 0.050 0.000 1.125 12 E HN -0.036 nan 8.360 nan 0.000 0.397 13 K N 1.776 122.143 120.400 -0.055 0.000 2.270 13 K HA 0.276 4.597 4.320 0.000 0.000 0.276 13 K C 0.355 176.970 176.600 0.024 0.000 1.023 13 K CA -0.389 55.837 56.287 -0.101 0.000 0.955 13 K CB 0.737 32.968 32.500 -0.448 0.000 0.975 13 K HN 0.372 nan 8.250 nan 0.000 0.471 14 I N 4.084 124.738 120.570 0.141 0.000 2.664 14 I HA -0.157 4.013 4.170 0.000 0.000 0.284 14 I C 0.856 177.085 176.117 0.186 0.000 1.154 14 I CA 0.486 61.877 61.300 0.152 0.000 1.402 14 I CB 0.035 38.126 38.000 0.152 0.000 1.395 14 I HN 0.758 nan 8.210 nan 0.000 0.545 15 N N 7.261 126.023 118.700 0.103 0.000 2.036 15 N HA 0.146 4.887 4.740 0.000 0.000 0.228 15 N C -0.397 175.151 175.510 0.063 0.000 1.368 15 N CA -0.246 52.857 53.050 0.088 0.000 0.846 15 N CB 0.139 38.646 38.487 0.033 0.000 1.145 15 N HN 0.522 nan 8.380 nan 0.000 0.502 16 I N -4.267 116.336 120.570 0.055 0.000 3.174 16 I HA 0.668 4.838 4.170 0.000 0.000 0.313 16 I C -1.700 174.468 176.117 0.085 0.000 1.155 16 I CA -1.444 59.885 61.300 0.049 0.000 0.977 16 I CB 2.196 40.196 38.000 -0.001 0.000 1.248 16 I HN -0.168 nan 8.210 nan 0.000 0.453 17 Y N 3.020 123.286 120.300 -0.057 0.000 2.350 17 Y HA 0.539 5.090 4.550 0.000 0.000 0.338 17 Y C -0.573 175.267 175.900 -0.099 0.000 0.961 17 Y CA -1.058 56.999 58.100 -0.071 0.000 1.100 17 Y CB 1.576 40.011 38.460 -0.043 0.000 1.179 17 Y HN 0.942 nan 8.280 nan 0.000 0.454 18 C N 8.438 127.328 119.300 -0.682 0.000 2.442 18 C HA 0.289 4.749 4.460 0.000 0.000 0.362 18 C C 1.311 175.950 174.990 -0.584 0.000 1.242 18 C CA -0.397 58.293 59.018 -0.546 0.000 1.741 18 C CB -1.667 25.715 27.740 -0.597 0.000 2.378 18 C HN 1.111 nan 8.230 nan 0.000 0.549 19 L N 4.224 125.317 121.223 -0.218 0.000 2.179 19 L HA -0.020 4.321 4.340 0.000 0.000 0.208 19 L C 2.606 179.446 176.870 -0.050 0.000 1.096 19 L CA 1.247 56.060 54.840 -0.045 0.000 0.779 19 L CB -0.582 41.513 42.059 0.059 0.000 0.922 19 L HN 0.722 nan 8.230 nan 0.000 0.443 20 T N -1.246 113.273 114.554 -0.058 0.000 2.737 20 T HA -0.165 4.185 4.350 0.000 0.000 0.265 20 T C 1.778 176.463 174.700 -0.025 0.000 1.038 20 T CA 1.464 63.552 62.100 -0.020 0.000 1.144 20 T CB -0.260 68.610 68.868 0.005 0.000 0.866 20 T HN 0.379 nan 8.240 nan 0.000 0.434 21 C N 1.056 120.322 119.300 -0.058 0.000 2.780 21 C HA 0.202 4.662 4.460 0.000 0.000 0.267 21 C C 0.561 175.493 174.990 -0.096 0.000 1.266 21 C CA -0.574 58.425 59.018 -0.031 0.000 1.709 21 C CB -0.663 27.122 27.740 0.076 0.000 1.975 21 C HN 0.525 nan 8.230 nan 0.000 0.582 22 E N 0.473 120.546 120.200 -0.212 0.000 2.271 22 E HA -0.172 4.179 4.350 0.000 0.000 0.223 22 E C -0.439 176.015 176.600 -0.243 0.000 1.223 22 E CA 1.039 57.318 56.400 -0.202 0.000 0.704 22 E CB -1.842 27.882 29.700 0.039 0.000 1.194 22 E HN 0.731 nan 8.360 nan 0.000 0.375 23 V N -3.619 115.956 119.914 -0.565 0.000 3.012 23 V HA 0.734 4.854 4.120 0.000 0.000 0.307 23 V C -2.599 173.270 176.094 -0.375 0.000 1.166 23 V CA -2.270 59.871 62.300 -0.265 0.000 0.974 23 V CB 2.755 34.517 31.823 -0.102 0.000 1.040 23 V HN -0.114 nan 8.190 nan 0.000 0.428 24 P HA 0.435 nan 4.420 nan 0.000 0.275 24 P C -0.384 176.895 177.300 -0.036 0.000 1.228 24 P CA 0.524 63.672 63.100 0.080 0.000 0.786 24 P CB 1.718 33.513 31.700 0.157 0.000 0.927 25 T N 0.553 115.076 114.554 -0.051 0.000 2.630 25 T HA 0.477 4.827 4.350 0.000 0.000 0.300 25 T C -1.296 173.411 174.700 0.012 0.000 1.261 25 T CA -0.388 61.688 62.100 -0.040 0.000 1.060 25 T CB 0.401 69.138 68.868 -0.218 0.000 1.670 25 T HN 0.724 nan 8.240 nan 0.000 0.473 26 C N 1.051 120.378 119.300 0.046 0.000 2.667 26 C HA 0.847 5.307 4.460 0.000 0.000 0.323 26 C C 2.188 177.174 174.990 -0.006 0.000 1.214 26 C CA 0.348 59.387 59.018 0.035 0.000 1.721 26 C CB 0.694 28.471 27.740 0.063 0.000 2.275 26 C HN 1.029 nan 8.230 nan 0.000 0.491 27 S N 1.990 117.670 115.700 -0.033 0.000 2.423 27 S HA -0.134 4.337 4.470 0.000 0.000 0.231 27 S C 1.529 176.070 174.600 -0.099 0.000 1.014 27 S CA 1.216 59.382 58.200 -0.058 0.000 0.965 27 S CB -0.389 62.779 63.200 -0.053 0.000 0.785 27 S HN 0.787 nan 8.310 nan 0.000 0.495 28 M N 1.096 120.598 119.600 -0.163 0.000 2.229 28 M HA 0.038 4.518 4.480 0.000 0.000 0.264 28 M C 2.288 178.476 176.300 -0.187 0.000 1.063 28 M CA 0.611 55.739 55.300 -0.286 0.000 1.114 28 M CB -1.805 30.369 32.600 -0.711 0.000 1.387 28 M HN 0.455 nan 8.290 nan 0.000 0.420 29 C N 0.384 119.670 119.300 -0.024 0.000 2.422 29 C HA -0.134 4.327 4.460 0.000 0.000 0.279 29 C C 2.801 177.882 174.990 0.151 0.000 1.305 29 C CA 0.939 60.090 59.018 0.223 0.000 1.757 29 C CB -0.833 27.120 27.740 0.355 0.000 1.962 29 C HN 0.491 nan 8.230 nan 0.000 0.499 30 K N 1.157 121.588 120.400 0.053 0.000 2.076 30 K HA -0.002 4.319 4.320 0.000 0.000 0.204 30 K C 1.747 178.292 176.600 -0.092 0.000 1.051 30 K CA 1.494 57.786 56.287 0.008 0.000 0.949 30 K CB -0.530 31.952 32.500 -0.030 0.000 0.726 30 K HN 0.257 nan 8.250 nan 0.000 0.443 31 V N 0.089 119.875 119.914 -0.212 0.000 2.307 31 V HA -0.105 4.016 4.120 0.000 0.000 0.245 31 V C 1.568 177.316 176.094 -0.576 0.000 1.045 31 V CA 1.800 63.797 62.300 -0.504 0.000 1.024 31 V CB -0.446 30.881 31.823 -0.827 0.000 0.651 31 V HN 0.204 nan 8.190 nan 0.000 0.449 32 F N -0.792 119.162 119.950 0.007 0.000 2.752 32 F HA 0.513 5.040 4.527 0.000 0.000 0.310 32 F C 1.426 177.263 175.800 0.062 0.000 1.097 32 F CA 0.234 58.255 58.000 0.034 0.000 1.238 32 F CB -0.266 38.762 39.000 0.047 0.000 1.061 32 F HN 0.144 nan 8.300 nan 0.000 0.591 33 G N 0.671 109.614 108.800 0.238 0.000 2.940 33 G HA2 0.311 4.271 3.960 0.000 0.000 0.164 33 G HA3 0.311 4.271 3.960 0.000 0.000 0.164 33 G C 1.118 176.063 174.900 0.074 0.000 1.326 33 G CA -0.065 45.153 45.100 0.197 0.000 1.020 33 G HN 0.171 nan 8.290 nan 0.000 0.586 34 I N -2.275 118.291 120.570 -0.006 0.000 2.756 34 I HA 0.048 4.218 4.170 0.000 0.000 0.262 34 I C 1.058 177.011 176.117 -0.273 0.000 1.225 34 I CA 1.061 62.260 61.300 -0.168 0.000 1.472 34 I CB -0.254 37.590 38.000 -0.259 0.000 1.094 34 I HN 0.219 nan 8.210 nan 0.000 0.454 35 H N 1.530 120.612 119.070 0.020 0.000 2.505 35 H HA 0.185 4.741 4.556 0.000 0.000 0.289 35 H C 1.505 176.822 175.328 -0.018 0.000 1.052 35 H CA -0.014 56.030 56.048 -0.008 0.000 1.156 35 H CB 0.378 30.128 29.762 -0.021 0.000 1.507 35 H HN 0.460 nan 8.280 nan 0.000 0.548 36 K N 1.447 121.881 120.400 0.056 0.000 2.103 36 K HA -0.091 4.229 4.320 0.000 0.000 0.207 36 K C 1.945 178.550 176.600 0.010 0.000 1.048 36 K CA 1.226 57.524 56.287 0.018 0.000 0.930 36 K CB 0.175 32.681 32.500 0.009 0.000 0.716 36 K HN 0.195 nan 8.250 nan 0.000 0.444 37 A N 0.176 123.004 122.820 0.015 0.000 2.208 37 A HA 0.085 4.405 4.320 0.000 0.000 0.209 37 A C 0.644 178.237 177.584 0.016 0.000 1.161 37 A CA 0.013 52.055 52.037 0.009 0.000 0.782 37 A CB -0.355 18.647 19.000 0.004 0.000 0.816 37 A HN 0.363 nan 8.150 nan 0.000 0.477 38 C N -0.056 119.265 119.300 0.035 0.000 2.500 38 C HA 0.400 4.860 4.460 0.000 0.000 0.367 38 C C 0.736 175.730 174.990 0.008 0.000 1.283 38 C CA -0.725 58.313 59.018 0.033 0.000 2.456 38 C CB 0.418 28.204 27.740 0.078 0.000 2.457 38 C HN 0.646 nan 8.230 nan 0.000 0.632 39 E N 0.695 120.895 120.200 -0.001 0.000 2.229 39 E HA 0.510 4.860 4.350 0.000 0.000 0.283 39 E C -0.609 175.978 176.600 -0.021 0.000 1.030 39 E CA -0.216 56.180 56.400 -0.006 0.000 0.836 39 E CB 0.758 30.460 29.700 0.003 0.000 1.068 39 E HN 0.614 nan 8.360 nan 0.000 0.401 40 V N 0.551 120.454 119.914 -0.018 0.000 3.102 40 V HA 0.996 5.116 4.120 0.000 0.000 0.312 40 V C -0.916 175.186 176.094 0.013 0.000 1.135 40 V CA -0.589 61.696 62.300 -0.025 0.000 1.022 40 V CB 1.509 33.300 31.823 -0.054 0.000 1.056 40 V HN 0.769 nan 8.190 nan 0.000 0.436 41 A N 2.125 124.972 122.820 0.044 0.000 2.556 41 A HA 1.027 5.347 4.320 0.000 0.000 0.294 41 A C -3.235 174.385 177.584 0.059 0.000 1.091 41 A CA -1.782 50.289 52.037 0.056 0.000 0.704 41 A CB 1.855 20.904 19.000 0.082 0.000 1.300 41 A HN 0.757 nan 8.150 nan 0.000 0.406 42 P HA 0.355 nan 4.420 nan 0.000 0.274 42 P C 0.599 177.923 177.300 0.040 0.000 1.231 42 P CA -0.381 62.739 63.100 0.033 0.000 0.790 42 P CB 0.596 32.306 31.700 0.017 0.000 0.951 43 L N -0.356 120.893 121.223 0.044 0.000 2.179 43 L HA -0.050 4.290 4.340 0.000 0.000 0.208 43 L C 0.418 177.295 176.870 0.010 0.000 1.096 43 L CA 1.051 55.908 54.840 0.029 0.000 0.779 43 L CB -0.318 41.769 42.059 0.048 0.000 0.922 43 L HN 0.433 nan 8.230 nan 0.000 0.443 44 Q N 0.000 119.812 119.800 0.019 0.000 0.000 44 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 44 Q CA 0.000 55.811 55.803 0.013 0.000 0.000 44 Q CB 0.000 28.738 28.738 0.001 0.000 0.000 44 Q HN 0.000 nan 8.270 nan 0.000 0.000