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 3i3c_1_D DATA FIRST_RESID 14 DATA SEQUENCE DIARGFERGL EPEKIIGATD SXXDLMFLMK WKDTDEADLV LAKEANVKCP DATA SEQUENCE QIVIAFYEE 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.299 176.300 -0.002 0.000 2.045 14 D CA 0.000 54.001 54.000 0.001 0.000 0.868 14 D CB 0.000 40.800 40.800 0.001 0.000 0.688 15 I N 0.217 120.782 120.570 -0.008 0.000 2.614 15 I HA 0.151 4.321 4.170 0.000 0.000 0.258 15 I C 0.841 176.949 176.117 -0.016 0.000 1.189 15 I CA 1.113 62.406 61.300 -0.012 0.000 1.462 15 I CB -0.577 37.412 38.000 -0.018 0.000 1.092 15 I HN -0.009 nan 8.210 nan 0.000 0.442 16 A N 2.044 124.853 122.820 -0.019 0.000 3.105 16 A HA 0.543 4.863 4.320 0.000 0.000 0.336 16 A C 0.558 178.133 177.584 -0.016 0.000 1.042 16 A CA -0.613 51.404 52.037 -0.032 0.000 0.851 16 A CB -0.031 18.936 19.000 -0.056 0.000 1.068 16 A HN 0.277 nan 8.150 nan 0.000 0.477 17 R N 0.548 121.049 120.500 0.003 0.000 2.652 17 R HA 0.172 4.512 4.340 0.000 0.000 0.372 17 R C 1.787 178.107 176.300 0.033 0.000 1.104 17 R CA 0.321 56.437 56.100 0.028 0.000 1.072 17 R CB 0.636 30.955 30.300 0.032 0.000 1.367 17 R HN 0.660 nan 8.270 nan 0.000 0.577 18 G N 1.313 110.127 108.800 0.023 0.000 2.663 18 G HA2 -0.323 3.637 3.960 0.000 0.000 0.222 18 G HA3 -0.323 3.637 3.960 0.000 0.000 0.222 18 G C 1.092 176.040 174.900 0.079 0.000 1.146 18 G CA 1.008 46.205 45.100 0.161 0.000 0.764 18 G HN 0.317 nan 8.290 nan 0.000 0.608 19 F N 0.888 120.962 119.950 0.207 0.000 2.250 19 F HA -0.043 4.484 4.527 0.001 0.000 0.301 19 F C 2.730 178.463 175.800 -0.111 0.000 1.077 19 F CA 1.197 59.216 58.000 0.032 0.000 1.348 19 F CB -0.074 38.987 39.000 0.103 0.000 1.040 19 F HN 0.222 nan 8.300 nan 0.000 0.509 20 E N 0.066 120.325 120.200 0.098 0.000 2.409 20 E HA -0.154 4.196 4.350 0.000 0.000 0.198 20 E C 1.926 178.488 176.600 -0.062 0.000 1.024 20 E CA 0.296 56.709 56.400 0.021 0.000 0.861 20 E CB -0.117 29.598 29.700 0.025 0.000 0.788 20 E HN 0.459 nan 8.360 nan 0.000 0.521 21 R N -0.322 120.087 120.500 -0.152 0.000 2.235 21 R HA -0.019 4.321 4.340 0.000 0.000 0.213 21 R C 1.297 177.443 176.300 -0.257 0.000 1.059 21 R CA 0.605 56.563 56.100 -0.237 0.000 0.997 21 R CB 0.001 30.074 30.300 -0.378 0.000 0.884 21 R HN 0.192 nan 8.270 nan 0.000 0.462 22 G N 1.380 110.039 108.800 -0.235 0.000 2.221 22 G HA2 -0.265 3.695 3.960 0.000 0.000 0.265 22 G HA3 -0.265 3.695 3.960 0.000 0.000 0.265 22 G C -0.091 174.676 174.900 -0.220 0.000 1.041 22 G CA 0.008 45.007 45.100 -0.169 0.000 0.807 22 G HN 0.146 nan 8.290 nan 0.000 0.502 23 L N -0.663 120.312 121.223 -0.413 0.000 2.334 23 L HA 0.803 5.144 4.340 0.000 0.000 0.270 23 L C 0.927 177.726 176.870 -0.119 0.000 1.018 23 L CA -0.536 54.097 54.840 -0.345 0.000 0.811 23 L CB 1.073 42.794 42.059 -0.563 0.000 1.271 23 L HN 0.346 nan 8.230 nan 0.000 0.443 24 E N 2.216 122.468 120.200 0.086 0.000 2.338 24 E HA 0.348 4.698 4.350 0.000 0.000 0.272 24 E C -2.525 174.386 176.600 0.519 0.000 1.029 24 E CA -1.804 54.733 56.400 0.228 0.000 0.872 24 E CB -0.337 29.447 29.700 0.140 0.000 1.015 24 E HN 0.331 nan 8.360 nan 0.000 0.417 25 P HA 0.196 nan 4.420 nan 0.000 0.274 25 P C -0.085 177.327 177.300 0.186 0.000 1.231 25 P CA 0.140 63.509 63.100 0.448 0.000 0.790 25 P CB 1.678 33.615 31.700 0.395 0.000 0.951 26 E N 1.273 121.499 120.200 0.044 0.000 2.444 26 E HA 0.125 4.476 4.350 0.000 0.000 0.203 26 E C -0.075 176.492 176.600 -0.055 0.000 0.847 26 E CA 0.070 56.476 56.400 0.010 0.000 1.142 26 E CB 0.572 30.280 29.700 0.012 0.000 1.125 26 E HN 0.338 nan 8.360 nan 0.000 0.521 27 K N 0.732 121.049 120.400 -0.138 0.000 2.580 27 K HA 0.283 4.603 4.320 0.000 0.000 0.258 27 K C -1.712 174.726 176.600 -0.269 0.000 0.936 27 K CA -0.425 55.768 56.287 -0.157 0.000 0.852 27 K CB 1.145 33.581 32.500 -0.106 0.000 1.329 27 K HN 0.005 nan 8.250 nan 0.000 0.430 28 I N 6.422 126.785 120.570 -0.345 0.000 2.416 28 I HA 0.172 4.342 4.170 0.000 0.000 0.288 28 I C 1.199 177.074 176.117 -0.403 0.000 1.051 28 I CA -0.174 60.794 61.300 -0.553 0.000 1.375 28 I CB 0.804 38.129 38.000 -1.125 0.000 1.407 28 I HN 0.620 nan 8.210 nan 0.000 0.516 29 I N 2.413 122.783 120.570 -0.333 0.000 4.025 29 I HA 0.621 4.792 4.170 0.000 0.000 0.336 29 I C 0.553 176.600 176.117 -0.118 0.000 1.390 29 I CA -0.179 61.021 61.300 -0.167 0.000 1.099 29 I CB 0.279 38.197 38.000 -0.136 0.000 1.049 29 I HN 0.598 nan 8.210 nan 0.000 0.394 30 G N 0.789 109.459 108.800 -0.217 0.000 2.328 30 G HA2 0.685 4.645 3.960 0.000 0.000 0.295 30 G HA3 0.685 4.645 3.960 0.000 0.000 0.295 30 G C -2.073 172.773 174.900 -0.091 0.000 1.413 30 G CA -0.134 44.917 45.100 -0.081 0.000 0.817 30 G HN 0.492 nan 8.290 nan 0.000 0.546 31 A N -1.096 121.749 122.820 0.043 0.000 2.610 31 A HA 1.020 5.340 4.320 0.000 0.000 0.291 31 A C -0.506 177.108 177.584 0.051 0.000 1.086 31 A CA 0.167 52.256 52.037 0.086 0.000 0.677 31 A CB 1.791 20.942 19.000 0.252 0.000 1.278 31 A HN 2.099 nan 8.150 nan 0.000 0.414 32 T N -0.149 114.409 114.554 0.007 0.000 2.831 32 T HA 0.472 4.823 4.350 0.000 0.000 0.333 32 T C -2.305 172.378 174.700 -0.029 0.000 1.684 32 T CA -0.549 61.550 62.100 -0.001 0.000 1.049 32 T CB 1.236 70.097 68.868 -0.011 0.000 1.518 32 T HN 0.586 nan 8.240 nan 0.000 0.491 33 D N 2.492 122.882 120.400 -0.016 0.000 2.380 33 D HA 0.462 5.102 4.640 0.000 0.000 0.230 33 D C 0.166 176.452 176.300 -0.024 0.000 1.154 33 D CA 0.120 54.105 54.000 -0.024 0.000 0.859 33 D CB 1.569 42.363 40.800 -0.009 0.000 1.045 33 D HN 0.369 nan 8.370 nan 0.000 0.495 38 L N 1.757 122.921 121.223 -0.098 0.000 2.615 38 L HA 0.160 4.500 4.340 0.000 0.000 0.284 38 L C -0.600 176.091 176.870 -0.297 0.000 1.237 38 L CA 1.000 55.738 54.840 -0.169 0.000 0.905 38 L CB -0.039 41.922 42.059 -0.164 0.000 1.149 38 L HN 0.426 nan 8.230 nan 0.000 0.499 39 M N 4.970 124.381 119.600 -0.316 0.000 2.457 39 M HA 0.438 4.918 4.480 0.000 0.000 0.300 39 M C -1.360 174.717 176.300 -0.373 0.000 1.141 39 M CA -0.373 54.715 55.300 -0.353 0.000 0.901 39 M CB 2.039 34.533 32.600 -0.176 0.000 1.687 39 M HN 0.290 nan 8.290 nan 0.000 0.449 40 F N 2.216 122.052 119.950 -0.190 0.000 2.436 40 F HA 0.473 5.000 4.527 0.000 0.000 0.340 40 F C -0.296 175.311 175.800 -0.321 0.000 1.113 40 F CA -1.084 56.729 58.000 -0.312 0.000 1.022 40 F CB 1.026 39.792 39.000 -0.389 0.000 1.128 40 F HN 0.301 nan 8.300 nan 0.000 0.466 41 L N 4.902 126.057 121.223 -0.113 0.000 2.385 41 L HA 0.339 4.679 4.340 0.000 0.000 0.281 41 L C -0.358 176.314 176.870 -0.330 0.000 1.106 41 L CA -0.060 54.659 54.840 -0.202 0.000 0.856 41 L CB 0.149 42.111 42.059 -0.162 0.000 1.186 41 L HN 0.638 nan 8.230 nan 0.000 0.453 42 M N 5.727 125.046 119.600 -0.468 0.000 2.180 42 M HA 0.360 4.840 4.480 0.000 0.000 0.350 42 M C -0.567 175.162 176.300 -0.951 0.000 1.125 42 M CA -0.196 54.675 55.300 -0.716 0.000 1.031 42 M CB 0.846 32.859 32.600 -0.978 0.000 1.623 42 M HN 0.505 nan 8.290 nan 0.000 0.451 43 K N 4.447 124.427 120.400 -0.699 0.000 2.172 43 K HA 0.361 4.681 4.320 0.000 0.000 0.276 43 K C -1.613 174.661 176.600 -0.544 0.000 1.013 43 K CA -0.384 55.560 56.287 -0.571 0.000 0.913 43 K CB 0.745 33.081 32.500 -0.272 0.000 1.055 43 K HN 0.752 nan 8.250 nan 0.000 0.461 44 W N 2.362 123.651 121.300 -0.018 0.000 2.375 44 W HA 0.337 4.998 4.660 0.000 0.000 0.336 44 W C 0.478 177.000 176.519 0.005 0.000 1.160 44 W CA -0.908 56.439 57.345 0.003 0.000 1.266 44 W CB 0.556 30.020 29.460 0.007 0.000 1.195 44 W HN 0.505 nan 8.180 nan 0.000 0.599 45 K N 1.690 122.254 120.400 0.274 0.000 2.484 45 K HA 0.036 4.357 4.320 0.000 0.000 0.280 45 K C 0.415 177.086 176.600 0.120 0.000 1.013 45 K CA 0.863 57.239 56.287 0.148 0.000 1.029 45 K CB -0.502 32.074 32.500 0.126 0.000 0.902 45 K HN 0.709 nan 8.250 nan 0.000 0.481 46 D N -1.945 118.502 120.400 0.079 0.000 2.614 46 D HA -0.163 4.477 4.640 0.000 0.000 0.182 46 D C 0.781 177.118 176.300 0.062 0.000 1.067 46 D CA 2.673 56.708 54.000 0.059 0.000 1.053 46 D CB -1.740 39.089 40.800 0.048 0.000 1.117 46 D HN 1.273 nan 8.370 nan 0.000 0.438 47 T N 0.034 114.643 114.554 0.092 0.000 2.907 47 T HA 0.432 4.782 4.350 0.000 0.000 0.284 47 T C -0.027 174.725 174.700 0.087 0.000 1.004 47 T CA -0.496 61.658 62.100 0.091 0.000 1.063 47 T CB 0.764 69.701 68.868 0.115 0.000 0.992 47 T HN -0.197 nan 8.240 nan 0.000 0.483 48 D N 2.820 123.257 120.400 0.062 0.000 2.713 48 D HA 0.269 4.909 4.640 0.000 0.000 0.229 48 D C -0.245 176.089 176.300 0.058 0.000 1.136 48 D CA 0.454 54.480 54.000 0.044 0.000 1.010 48 D CB 0.212 41.029 40.800 0.027 0.000 1.084 48 D HN 0.596 nan 8.370 nan 0.000 0.495 49 E N -0.099 120.156 120.200 0.092 0.000 2.356 49 E HA 0.733 5.083 4.350 0.000 0.000 0.275 49 E C -1.182 175.466 176.600 0.079 0.000 0.904 49 E CA -1.002 55.478 56.400 0.133 0.000 0.757 49 E CB 2.429 32.270 29.700 0.235 0.000 1.232 49 E HN 0.184 nan 8.360 nan 0.000 0.442 50 A N 2.282 125.115 122.820 0.022 0.000 2.515 50 A HA 0.739 5.059 4.320 0.000 0.000 0.298 50 A C -1.641 175.922 177.584 -0.035 0.000 1.059 50 A CA -0.668 51.268 52.037 -0.168 0.000 0.698 50 A CB 1.520 20.404 19.000 -0.193 0.000 1.289 50 A HN 0.613 nan 8.150 nan 0.000 0.404 51 D N -0.033 120.307 120.400 -0.100 0.000 2.661 51 D HA 0.480 5.120 4.640 0.000 0.000 0.228 51 D C -0.858 175.380 176.300 -0.103 0.000 1.210 51 D CA -0.489 53.522 54.000 0.018 0.000 0.826 51 D CB 1.281 42.213 40.800 0.221 0.000 1.542 51 D HN 0.499 nan 8.370 nan 0.000 0.447 52 L N 1.209 122.387 121.223 -0.076 0.000 2.453 52 L HA 0.484 4.825 4.340 0.000 0.000 0.272 52 L C -0.118 176.672 176.870 -0.134 0.000 1.182 52 L CA -0.198 54.576 54.840 -0.110 0.000 0.858 52 L CB 0.209 42.222 42.059 -0.077 0.000 1.120 52 L HN 0.281 nan 8.230 nan 0.000 0.474 53 V N 1.404 121.204 119.914 -0.191 0.000 3.049 53 V HA 0.501 4.622 4.120 0.000 0.000 0.309 53 V C -0.415 175.591 176.094 -0.147 0.000 1.148 53 V CA -1.110 61.049 62.300 -0.235 0.000 0.990 53 V CB 1.878 33.339 31.823 -0.604 0.000 1.039 53 V HN 0.525 nan 8.190 nan 0.000 0.430 54 L N 2.959 124.141 121.223 -0.068 0.000 2.416 54 L HA 0.492 4.832 4.340 0.000 0.000 0.272 54 L C 1.889 178.703 176.870 -0.093 0.000 1.161 54 L CA 0.388 55.176 54.840 -0.087 0.000 0.845 54 L CB 1.329 43.378 42.059 -0.016 0.000 1.119 54 L HN 1.002 nan 8.230 nan 0.000 0.464 55 A N 3.497 126.122 122.820 -0.324 0.000 1.940 55 A HA -0.207 4.113 4.320 0.000 0.000 0.219 55 A C 2.263 179.852 177.584 0.009 0.000 1.176 55 A CA 1.835 53.648 52.037 -0.375 0.000 0.631 55 A CB -0.344 18.177 19.000 -0.797 0.000 0.814 55 A HN 0.898 nan 8.150 nan 0.000 0.446 56 K N -0.286 120.113 120.400 -0.001 0.000 2.044 56 K HA -0.226 4.095 4.320 0.000 0.000 0.210 56 K C 2.079 178.740 176.600 0.102 0.000 1.049 56 K CA 1.950 58.270 56.287 0.056 0.000 0.927 56 K CB -0.186 32.331 32.500 0.030 0.000 0.713 56 K HN 0.626 nan 8.250 nan 0.000 0.443 57 E N -0.735 119.544 120.200 0.130 0.000 2.072 57 E HA -0.150 4.200 4.350 0.000 0.000 0.191 57 E C 1.777 178.536 176.600 0.264 0.000 0.985 57 E CA 0.908 57.421 56.400 0.188 0.000 0.801 57 E CB -0.086 29.773 29.700 0.264 0.000 0.750 57 E HN 0.453 nan 8.360 nan 0.000 0.452 58 A N 1.192 124.249 122.820 0.395 0.000 1.969 58 A HA -0.183 4.137 4.320 0.000 0.000 0.218 58 A C 1.784 179.532 177.584 0.273 0.000 1.169 58 A CA 1.252 53.568 52.037 0.465 0.000 0.635 58 A CB -0.492 18.850 19.000 0.570 0.000 0.810 58 A HN 0.231 nan 8.150 nan 0.000 0.445 59 N N 0.300 119.151 118.700 0.251 0.000 2.094 59 N HA -0.140 4.601 4.740 0.000 0.000 0.191 59 N C 1.619 177.201 175.510 0.119 0.000 1.023 59 N CA 1.754 54.921 53.050 0.196 0.000 0.857 59 N CB -0.515 38.082 38.487 0.183 0.000 1.013 59 N HN 0.309 nan 8.380 nan 0.000 0.426 60 V N 1.079 121.045 119.914 0.087 0.000 2.407 60 V HA -0.097 4.023 4.120 0.000 0.000 0.245 60 V C 2.615 178.704 176.094 -0.009 0.000 1.041 60 V CA 2.184 64.505 62.300 0.035 0.000 1.040 60 V CB -0.662 31.175 31.823 0.023 0.000 0.671 60 V HN 0.461 nan 8.190 nan 0.000 0.455 61 K N -0.133 120.233 120.400 -0.055 0.000 2.186 61 K HA -0.029 4.291 4.320 0.000 0.000 0.202 61 K C 1.207 177.751 176.600 -0.093 0.000 1.052 61 K CA 1.192 57.375 56.287 -0.175 0.000 0.965 61 K CB -0.716 31.462 32.500 -0.536 0.000 0.746 61 K HN 0.848 nan 8.250 nan 0.000 0.457 62 C N -1.753 117.551 119.300 0.006 0.000 3.452 62 C HA 0.500 4.960 4.460 0.000 0.000 0.251 62 C C -2.179 172.853 174.990 0.070 0.000 1.160 62 C CA -1.562 57.484 59.018 0.048 0.000 1.328 62 C CB 1.122 28.918 27.740 0.094 0.000 1.819 62 C HN 0.238 nan 8.230 nan 0.000 0.543 63 P HA -0.136 nan 4.420 nan 0.000 0.217 63 P C 1.681 179.024 177.300 0.071 0.000 1.151 63 P CA 1.732 64.881 63.100 0.082 0.000 0.828 63 P CB 0.246 31.987 31.700 0.069 0.000 0.788 64 Q N -0.210 119.620 119.800 0.049 0.000 2.084 64 Q HA -0.081 4.259 4.340 0.000 0.000 0.202 64 Q C 2.430 178.448 176.000 0.029 0.000 0.978 64 Q CA 1.143 56.970 55.803 0.041 0.000 0.844 64 Q CB -1.006 27.750 28.738 0.030 0.000 0.898 64 Q HN 0.372 nan 8.270 nan 0.000 0.426 65 I N -0.132 120.447 120.570 0.015 0.000 2.252 65 I HA -0.233 3.937 4.170 0.000 0.000 0.245 65 I C 2.229 178.300 176.117 -0.077 0.000 1.102 65 I CA 0.618 61.903 61.300 -0.025 0.000 1.385 65 I CB -0.227 37.757 38.000 -0.027 0.000 1.064 65 I HN -0.029 nan 8.210 nan 0.000 0.414 66 V N 1.210 121.085 119.914 -0.065 0.000 2.287 66 V HA -0.304 3.816 4.120 0.000 0.000 0.248 66 V C 2.290 178.373 176.094 -0.018 0.000 1.053 66 V CA 1.996 64.214 62.300 -0.137 0.000 1.027 66 V CB -0.449 31.425 31.823 0.084 0.000 0.646 66 V HN 0.341 nan 8.190 nan 0.000 0.447 67 I N 0.353 120.994 120.570 0.118 0.000 2.286 67 I HA -0.222 3.948 4.170 0.000 0.000 0.248 67 I C 2.663 178.842 176.117 0.104 0.000 1.115 67 I CA 1.342 62.754 61.300 0.186 0.000 1.392 67 I CB -0.617 37.464 38.000 0.134 0.000 1.065 67 I HN 0.295 nan 8.210 nan 0.000 0.418 68 A N 0.923 123.770 122.820 0.045 0.000 1.908 68 A HA -0.273 4.047 4.320 0.000 0.000 0.218 68 A C 2.225 179.815 177.584 0.010 0.000 1.181 68 A CA 1.556 53.606 52.037 0.022 0.000 0.627 68 A CB -0.953 18.052 19.000 0.008 0.000 0.818 68 A HN 0.453 nan 8.150 nan 0.000 0.445 69 F N -0.356 119.471 119.950 -0.204 0.000 2.069 69 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 69 F C 2.084 177.765 175.800 -0.198 0.000 1.113 69 F CA 1.690 59.511 58.000 -0.298 0.000 1.214 69 F CB -0.713 37.931 39.000 -0.594 0.000 0.978 69 F HN 0.304 nan 8.300 nan 0.000 0.474 70 Y N 0.933 121.090 120.300 -0.238 0.000 2.274 70 Y HA -0.165 4.385 4.550 0.000 0.000 0.290 70 Y C 2.415 178.178 175.900 -0.229 0.000 1.145 70 Y CA 1.681 59.607 58.100 -0.289 0.000 1.203 70 Y CB -1.024 37.392 38.460 -0.074 0.000 0.984 70 Y HN 0.265 nan 8.280 nan 0.000 0.533 71 E N 0.029 120.227 120.200 -0.003 0.000 2.274 71 E HA -0.043 4.307 4.350 0.000 0.000 0.194 71 E C 1.442 177.996 176.600 -0.077 0.000 0.996 71 E CA 0.574 56.957 56.400 -0.028 0.000 0.840 71 E CB -0.034 29.664 29.700 -0.003 0.000 0.772 71 E HN 0.584 nan 8.360 nan 0.000 0.491 72 E N 0.000 120.118 120.200 -0.136 0.000 0.000 72 E HA 0.000 4.350 4.350 0.000 0.000 0.000 72 E CA 0.000 56.320 56.400 -0.134 0.000 0.000 72 E CB 0.000 29.627 29.700 -0.122 0.000 0.000 72 E HN 0.000 nan 8.360 nan 0.000 0.000