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 3hox_1_L DATA FIRST_RESID 25 DATA SEQUENCE ATLKYICAEC SSKLSLSRTD AVRCKDCGHR ILLKARTKRL VQFEAR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.575 177.584 -0.014 0.000 1.274 25 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 25 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 26 T N 0.201 114.746 114.554 -0.015 0.000 0.541 26 T HA -0.020 4.330 4.350 0.000 0.000 0.774 26 T C 0.250 174.931 174.700 -0.031 0.000 0.992 26 T CA 1.168 63.255 62.100 -0.023 0.000 4.077 26 T CB -0.858 67.994 68.868 -0.028 0.000 2.303 26 T HN 2.158 nan 8.240 nan 0.000 0.398 27 L N -1.725 119.472 121.223 -0.044 0.000 3.252 27 L HA 0.794 5.134 4.340 0.000 0.000 0.226 27 L C 0.684 177.485 176.870 -0.115 0.000 1.587 27 L CA -0.788 54.017 54.840 -0.060 0.000 1.646 27 L CB 1.153 43.194 42.059 -0.030 0.000 1.734 27 L HN 0.733 nan 8.230 nan 0.000 0.519 28 K N -1.978 118.341 120.400 -0.136 0.000 3.080 28 K HA 0.236 4.556 4.320 0.000 0.000 0.258 28 K C -0.645 175.879 176.600 -0.127 0.000 2.628 28 K CA -0.074 56.046 56.287 -0.279 0.000 1.553 28 K CB 0.300 32.429 32.500 -0.618 0.000 2.878 28 K HN 0.557 nan 8.250 nan 0.000 0.454 29 Y N 0.715 121.019 120.300 0.006 0.000 2.699 29 Y HA 0.654 5.204 4.550 -0.000 0.000 0.326 29 Y C 0.501 176.405 175.900 0.006 0.000 1.141 29 Y CA -1.422 56.681 58.100 0.007 0.000 1.246 29 Y CB 1.621 40.085 38.460 0.008 0.000 1.426 29 Y HN -0.015 nan 8.280 nan 0.000 0.559 30 I N -0.233 120.456 120.570 0.198 0.000 3.263 30 I HA 0.263 4.433 4.170 0.000 0.000 0.314 30 I C -1.583 174.575 176.117 0.068 0.000 1.269 30 I CA -0.895 60.465 61.300 0.100 0.000 0.942 30 I CB 2.399 40.439 38.000 0.066 0.000 1.305 30 I HN 0.553 nan 8.210 nan 0.000 0.474 31 C N 1.636 120.962 119.300 0.043 0.000 2.322 31 C HA 0.742 5.202 4.460 0.000 0.000 0.324 31 C C 1.565 176.551 174.990 -0.006 0.000 1.284 31 C CA 0.070 59.104 59.018 0.025 0.000 1.606 31 C CB 0.454 28.216 27.740 0.037 0.000 2.251 31 C HN 0.948 nan 8.230 nan 0.000 0.502 32 A N 4.207 127.008 122.820 -0.032 0.000 1.873 32 A HA -0.136 4.184 4.320 0.000 0.000 0.218 32 A C 1.778 179.311 177.584 -0.085 0.000 1.193 32 A CA 2.447 54.447 52.037 -0.062 0.000 0.629 32 A CB -0.414 18.534 19.000 -0.087 0.000 0.826 32 A HN 0.941 nan 8.150 nan 0.000 0.447 33 E N -0.418 119.701 120.200 -0.136 0.000 2.021 33 E HA -0.013 4.337 4.350 0.000 0.000 0.191 33 E C 1.559 178.130 176.600 -0.047 0.000 0.971 33 E CA 0.939 57.256 56.400 -0.137 0.000 0.825 33 E CB -0.893 28.641 29.700 -0.277 0.000 0.788 33 E HN 0.699 nan 8.360 nan 0.000 0.460 34 C N 2.910 122.206 119.300 -0.008 0.000 2.896 34 C HA 0.402 4.862 4.460 0.000 0.000 0.499 34 C C 0.568 175.568 174.990 0.016 0.000 1.022 34 C CA -1.299 57.730 59.018 0.019 0.000 1.127 34 C CB -2.268 25.500 27.740 0.046 0.000 1.452 34 C HN 0.256 nan 8.230 nan 0.000 0.580 35 S N 2.468 118.171 115.700 0.005 0.000 3.184 35 S HA 0.253 4.723 4.470 0.000 0.000 0.376 35 S C 0.279 174.889 174.600 0.017 0.000 1.163 35 S CA 0.609 58.815 58.200 0.009 0.000 1.314 35 S CB -0.759 62.443 63.200 0.004 0.000 0.962 35 S HN 1.703 nan 8.310 nan 0.000 0.543 36 S N 1.937 117.653 115.700 0.026 0.000 2.609 36 S HA 0.339 4.809 4.470 0.000 0.000 0.250 36 S C -0.738 173.882 174.600 0.034 0.000 1.112 36 S CA -1.309 56.907 58.200 0.027 0.000 1.102 36 S CB 0.358 63.574 63.200 0.027 0.000 1.124 36 S HN 0.678 nan 8.310 nan 0.000 0.460 37 K N 2.726 123.143 120.400 0.028 0.000 2.325 37 K HA -0.072 4.248 4.320 0.000 0.000 0.258 37 K C 0.331 176.947 176.600 0.027 0.000 1.250 37 K CA 0.053 56.357 56.287 0.027 0.000 1.260 37 K CB -0.152 32.355 32.500 0.012 0.000 0.785 37 K HN 0.542 nan 8.250 nan 0.000 0.501 38 L N 1.846 123.098 121.223 0.048 0.000 2.578 38 L HA 0.418 4.758 4.340 0.000 0.000 0.193 38 L C -0.033 176.845 176.870 0.013 0.000 1.422 38 L CA 0.645 55.514 54.840 0.049 0.000 2.947 38 L CB 0.165 42.278 42.059 0.090 0.000 2.780 38 L HN 0.783 nan 8.230 nan 0.000 1.031 39 S N -1.537 114.193 115.700 0.051 0.000 2.996 39 S HA 0.147 4.617 4.470 0.000 0.000 0.849 39 S C -1.154 173.439 174.600 -0.013 0.000 0.950 39 S CA 0.075 58.226 58.200 -0.082 0.000 1.370 39 S CB -1.126 61.911 63.200 -0.272 0.000 0.976 39 S HN 0.825 nan 8.310 nan 0.000 0.237 40 L N 2.132 123.355 121.223 -0.001 0.000 3.020 40 L HA 0.530 4.870 4.340 0.000 0.000 0.273 40 L C 0.095 177.004 176.870 0.064 0.000 1.018 40 L CA -0.795 54.066 54.840 0.036 0.000 0.950 40 L CB 1.867 43.969 42.059 0.072 0.000 1.510 40 L HN 0.741 nan 8.230 nan 0.000 0.404 41 S N -0.797 114.932 115.700 0.048 0.000 2.589 41 S HA 0.521 4.991 4.470 0.000 0.000 0.272 41 S C -0.436 174.202 174.600 0.063 0.000 1.096 41 S CA -0.754 57.479 58.200 0.055 0.000 0.985 41 S CB 0.695 63.910 63.200 0.024 0.000 1.278 41 S HN 0.438 nan 8.310 nan 0.000 0.528 42 R N 1.753 122.281 120.500 0.046 0.000 2.502 42 R HA 0.124 4.464 4.340 0.000 0.000 0.292 42 R C -0.173 176.146 176.300 0.031 0.000 0.998 42 R CA 0.634 56.756 56.100 0.038 0.000 1.056 42 R CB -0.454 29.863 30.300 0.028 0.000 0.939 42 R HN 0.679 nan 8.270 nan 0.000 0.411 43 T N 2.419 116.990 114.554 0.029 0.000 3.803 43 T HA -0.112 4.238 4.350 0.000 0.000 0.376 43 T C -0.573 174.142 174.700 0.024 0.000 0.761 43 T CA 1.147 63.260 62.100 0.023 0.000 1.962 43 T CB -0.971 67.907 68.868 0.016 0.000 1.780 43 T HN 0.718 nan 8.240 nan 0.000 0.771 44 D N -0.034 120.386 120.400 0.033 0.000 2.571 44 D HA 0.516 5.156 4.640 0.000 0.000 0.239 44 D C 0.899 177.220 176.300 0.035 0.000 1.267 44 D CA 0.585 54.605 54.000 0.033 0.000 0.823 44 D CB 0.368 41.191 40.800 0.039 0.000 1.056 44 D HN 1.083 nan 8.370 nan 0.000 0.494 45 A N -0.397 122.440 122.820 0.029 0.000 2.436 45 A HA -0.171 4.149 4.320 0.000 0.000 0.686 45 A C 0.246 177.850 177.584 0.032 0.000 0.139 45 A CA 0.074 52.126 52.037 0.025 0.000 0.026 45 A CB -0.659 18.354 19.000 0.021 0.000 3.974 45 A HN 0.216 nan 8.150 nan 0.000 0.548 46 V N 3.262 123.188 119.914 0.020 0.000 2.908 46 V HA 0.306 4.426 4.120 0.000 0.000 0.369 46 V C 0.938 177.042 176.094 0.016 0.000 1.259 46 V CA 0.590 62.899 62.300 0.014 0.000 1.406 46 V CB -0.934 30.882 31.823 -0.011 0.000 1.475 46 V HN 0.702 nan 8.190 nan 0.000 0.587 47 R N -0.421 120.097 120.500 0.029 0.000 2.902 47 R HA 0.629 4.969 4.340 0.000 0.000 0.258 47 R C -0.655 175.672 176.300 0.045 0.000 1.071 47 R CA -0.528 55.591 56.100 0.031 0.000 1.024 47 R CB 2.042 32.355 30.300 0.021 0.000 1.184 47 R HN 0.445 nan 8.270 nan 0.000 0.492 48 C N 1.087 120.416 119.300 0.049 0.000 2.398 48 C HA 0.323 4.783 4.460 0.000 0.000 0.364 48 C C 0.093 175.108 174.990 0.042 0.000 1.219 48 C CA -0.721 58.330 59.018 0.054 0.000 2.312 48 C CB 0.313 28.091 27.740 0.064 0.000 2.428 48 C HN 0.559 nan 8.230 nan 0.000 0.564 49 K N 4.290 124.714 120.400 0.040 0.000 2.278 49 K HA 0.220 4.540 4.320 0.000 0.000 0.237 49 K C -0.100 176.517 176.600 0.028 0.000 1.229 49 K CA 0.454 56.759 56.287 0.029 0.000 1.155 49 K CB -0.098 32.418 32.500 0.027 0.000 1.590 49 K HN 0.850 nan 8.250 nan 0.000 0.290 50 D N -0.803 119.613 120.400 0.027 0.000 2.333 50 D HA -0.124 4.516 4.640 0.000 0.000 0.070 50 D C -0.816 175.501 176.300 0.027 0.000 1.462 50 D CA 0.039 54.055 54.000 0.026 0.000 0.488 50 D CB -0.441 40.379 40.800 0.033 0.000 3.290 50 D HN 0.325 nan 8.370 nan 0.000 0.194 51 C N 2.864 122.195 119.300 0.050 0.000 2.566 51 C HA 0.633 5.093 4.460 0.000 0.000 0.393 51 C C 2.169 177.184 174.990 0.042 0.000 1.309 51 C CA 0.179 59.236 59.018 0.065 0.000 1.801 51 C CB 0.001 27.852 27.740 0.184 0.000 2.493 51 C HN 0.535 nan 8.230 nan 0.000 0.575 52 G N 1.954 110.734 108.800 -0.034 0.000 2.491 52 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 52 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 52 G C 0.735 175.643 174.900 0.013 0.000 1.180 52 G CA 0.374 45.452 45.100 -0.037 0.000 0.774 52 G HN 0.925 nan 8.290 nan 0.000 0.562 53 H N 1.174 120.244 119.070 0.001 0.000 1.432 53 H HA -0.112 4.444 4.556 0.000 0.000 0.323 53 H C 1.098 176.423 175.328 -0.004 0.000 0.734 53 H CA 0.885 56.932 56.048 -0.002 0.000 1.107 53 H CB -0.283 29.479 29.762 -0.000 0.000 1.415 53 H HN 0.328 nan 8.280 nan 0.000 0.230 54 R N 2.348 122.900 120.500 0.087 0.000 2.437 54 R HA -0.083 4.257 4.340 0.000 0.000 0.210 54 R C 2.077 178.394 176.300 0.028 0.000 1.240 54 R CA 0.365 56.491 56.100 0.043 0.000 1.210 54 R CB -0.453 29.859 30.300 0.020 0.000 0.843 54 R HN 0.504 nan 8.270 nan 0.000 0.485 55 I N -1.020 119.574 120.570 0.041 0.000 3.398 55 I HA 0.017 4.187 4.170 0.000 0.000 0.187 55 I C 0.426 176.525 176.117 -0.032 0.000 1.033 55 I CA 0.564 61.865 61.300 0.001 0.000 1.405 55 I CB -0.721 37.274 38.000 -0.007 0.000 1.264 55 I HN 0.204 nan 8.210 nan 0.000 0.421 56 L N 0.104 121.309 121.223 -0.029 0.000 1.837 56 L HA -0.113 4.227 4.340 0.000 0.000 0.568 56 L C -0.809 176.011 176.870 -0.084 0.000 0.999 56 L CA -0.126 54.683 54.840 -0.051 0.000 1.225 56 L CB -1.246 40.752 42.059 -0.103 0.000 2.014 56 L HN 0.502 nan 8.230 nan 0.000 1.049 57 L N 3.343 124.550 121.223 -0.027 0.000 2.400 57 L HA 0.462 4.802 4.340 0.000 0.000 0.264 57 L C 1.209 178.104 176.870 0.042 0.000 1.061 57 L CA -0.328 54.504 54.840 -0.012 0.000 0.799 57 L CB 1.098 43.161 42.059 0.008 0.000 1.240 57 L HN 0.507 nan 8.230 nan 0.000 0.461 58 K N 1.072 121.510 120.400 0.064 0.000 2.399 58 K HA 0.319 4.639 4.320 0.000 0.000 0.204 58 K C -0.177 176.512 176.600 0.150 0.000 1.023 58 K CA 0.121 56.511 56.287 0.172 0.000 1.127 58 K CB 0.374 32.960 32.500 0.142 0.000 0.856 58 K HN 0.723 nan 8.250 nan 0.000 0.514 59 A N 1.791 124.669 122.820 0.097 0.000 2.382 59 A HA -0.245 4.075 4.320 0.000 0.000 0.556 59 A C 0.292 177.910 177.584 0.057 0.000 1.417 59 A CA 0.653 52.730 52.037 0.067 0.000 1.622 59 A CB -0.524 18.514 19.000 0.062 0.000 2.542 59 A HN 0.655 nan 8.150 nan 0.000 0.496 60 R N 0.548 121.074 120.500 0.044 0.000 3.264 60 R HA 0.133 4.473 4.340 0.000 0.000 0.283 60 R C 0.361 176.683 176.300 0.037 0.000 1.014 60 R CA 1.398 57.523 56.100 0.042 0.000 1.177 60 R CB -0.072 30.251 30.300 0.039 0.000 1.151 60 R HN 0.922 nan 8.270 nan 0.000 0.517 61 T N 0.723 115.298 114.554 0.036 0.000 2.918 61 T HA 0.248 4.598 4.350 0.000 0.000 0.286 61 T C 0.718 175.432 174.700 0.024 0.000 1.026 61 T CA -0.839 61.278 62.100 0.027 0.000 1.031 61 T CB 1.780 70.663 68.868 0.026 0.000 1.046 61 T HN 0.432 nan 8.240 nan 0.000 0.479 62 K N 0.466 120.876 120.400 0.016 0.000 2.167 62 K HA 0.058 4.378 4.320 0.000 0.000 0.203 62 K C 0.615 177.224 176.600 0.015 0.000 1.052 62 K CA 0.566 56.861 56.287 0.013 0.000 0.956 62 K CB 0.097 32.601 32.500 0.006 0.000 0.735 62 K HN 0.394 nan 8.250 nan 0.000 0.451 63 R N 1.613 122.121 120.500 0.014 0.000 2.583 63 R HA -0.001 4.339 4.340 0.000 0.000 0.274 63 R C -0.116 176.196 176.300 0.020 0.000 0.998 63 R CA 0.045 56.152 56.100 0.011 0.000 1.081 63 R CB 0.076 30.379 30.300 0.005 0.000 0.940 63 R HN 0.067 nan 8.270 nan 0.000 0.413 64 L N 3.611 124.845 121.223 0.019 0.000 2.331 64 L HA 0.180 4.520 4.340 0.000 0.000 0.278 64 L C 0.067 176.953 176.870 0.026 0.000 1.106 64 L CA -0.563 54.297 54.840 0.034 0.000 0.824 64 L CB 1.363 43.440 42.059 0.031 0.000 1.142 64 L HN 0.421 nan 8.230 nan 0.000 0.443 65 V N 1.386 121.336 119.914 0.059 0.000 2.532 65 V HA 0.538 4.658 4.120 0.000 0.000 0.295 65 V C -0.422 175.680 176.094 0.013 0.000 1.041 65 V CA -0.762 61.536 62.300 -0.004 0.000 0.926 65 V CB 1.445 33.289 31.823 0.035 0.000 0.992 65 V HN 0.861 nan 8.190 nan 0.000 0.457 66 Q N 2.169 121.847 119.800 -0.202 0.000 2.348 66 Q HA 0.696 5.036 4.340 0.000 0.000 0.271 66 Q C -2.091 173.677 176.000 -0.387 0.000 1.067 66 Q CA -0.664 55.083 55.803 -0.093 0.000 0.839 66 Q CB 2.235 30.944 28.738 -0.048 0.000 1.354 66 Q HN 0.761 nan 8.270 nan 0.000 0.447 67 F N 0.704 120.655 119.950 0.001 0.000 2.576 67 F HA 0.319 4.846 4.527 -0.000 0.000 0.313 67 F C -0.463 175.337 175.800 0.001 0.000 1.078 67 F CA -1.015 56.986 58.000 0.001 0.000 0.921 67 F CB 1.653 40.653 39.000 0.001 0.000 1.232 67 F HN 0.504 nan 8.300 nan 0.000 0.459 68 E N 0.500 120.796 120.200 0.160 0.000 2.398 68 E HA 0.442 4.792 4.350 0.000 0.000 0.263 68 E C -0.088 176.580 176.600 0.114 0.000 1.046 68 E CA -0.077 56.380 56.400 0.095 0.000 0.908 68 E CB 0.599 30.337 29.700 0.064 0.000 0.963 68 E HN 0.630 nan 8.360 nan 0.000 0.431 69 A N 2.525 125.388 122.820 0.072 0.000 2.610 69 A HA 0.255 4.575 4.320 0.000 0.000 0.286 69 A C -0.066 177.540 177.584 0.035 0.000 1.306 69 A CA -0.333 51.737 52.037 0.055 0.000 0.942 69 A CB -0.069 18.956 19.000 0.042 0.000 1.112 69 A HN 0.351 nan 8.150 nan 0.000 0.527 70 R N 0.000 120.522 120.500 0.037 0.000 2.786 70 R HA 0.000 4.340 4.340 0.000 0.000 0.208 70 R CA 0.000 56.115 56.100 0.025 0.000 0.921 70 R CB 0.000 30.313 30.300 0.022 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535