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 2e2h_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 -0.015 0.000 1.274 25 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 25 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 26 T N 1.400 115.942 114.554 -0.020 0.000 2.265 26 T HA -0.040 4.305 4.350 -0.008 0.000 0.553 26 T C 0.169 174.849 174.700 -0.034 0.000 0.873 26 T CA 1.961 64.045 62.100 -0.028 0.000 3.443 26 T CB -1.828 67.027 68.868 -0.023 0.000 1.306 26 T HN 1.759 nan 8.240 nan 0.000 0.297 27 L N -0.861 120.333 121.223 -0.048 0.000 2.277 27 L HA 0.851 5.186 4.340 -0.008 0.000 0.254 27 L C 0.449 177.245 176.870 -0.122 0.000 1.044 27 L CA -1.266 53.537 54.840 -0.061 0.000 0.842 27 L CB 1.872 43.909 42.059 -0.037 0.000 1.422 27 L HN -0.038 nan 8.230 nan 0.000 0.422 28 K N -0.731 119.563 120.400 -0.178 0.000 2.757 28 K HA 0.324 4.640 4.320 -0.008 0.000 0.201 28 K C -0.771 175.488 176.600 -0.570 0.000 1.495 28 K CA 0.374 56.403 56.287 -0.431 0.000 1.090 28 K CB 0.766 32.963 32.500 -0.506 0.000 1.796 28 K HN 0.614 nan 8.250 nan 0.000 0.523 29 Y N 0.250 120.552 120.300 0.004 0.000 2.545 29 Y HA 0.554 5.100 4.550 -0.007 0.000 0.348 29 Y C -0.262 175.642 175.900 0.006 0.000 1.002 29 Y CA -1.017 57.085 58.100 0.004 0.000 1.039 29 Y CB 2.200 40.660 38.460 0.001 0.000 1.271 29 Y HN -0.152 nan 8.280 nan 0.000 0.467 30 I N 2.249 122.926 120.570 0.179 0.000 2.582 30 I HA 0.358 4.523 4.170 -0.008 0.000 0.292 30 I C -0.315 175.853 176.117 0.085 0.000 1.066 30 I CA -0.868 60.493 61.300 0.103 0.000 1.053 30 I CB 1.460 39.501 38.000 0.069 0.000 1.241 30 I HN 0.766 nan 8.210 nan 0.000 0.421 31 C N 2.727 122.068 119.300 0.068 0.000 2.713 31 C HA 0.561 5.016 4.460 -0.008 0.000 0.330 31 C C 1.729 176.756 174.990 0.062 0.000 1.416 31 C CA 0.008 59.062 59.018 0.059 0.000 2.351 31 C CB -0.017 27.762 27.740 0.066 0.000 2.388 31 C HN 0.944 nan 8.230 nan 0.000 0.729 32 A N 0.711 123.578 122.820 0.079 0.000 1.859 32 A HA 0.227 4.542 4.320 -0.008 0.000 0.212 32 A C 0.961 178.585 177.584 0.066 0.000 1.238 32 A CA 0.858 52.941 52.037 0.077 0.000 0.613 32 A CB -0.758 18.299 19.000 0.096 0.000 0.904 32 A HN 0.973 nan 8.150 nan 0.000 0.457 33 E N -0.944 119.303 120.200 0.079 0.000 2.314 33 E HA 0.397 4.742 4.350 -0.008 0.000 0.262 33 E C 0.336 176.959 176.600 0.040 0.000 1.093 33 E CA -0.302 56.119 56.400 0.036 0.000 0.908 33 E CB -0.458 29.234 29.700 -0.013 0.000 1.091 33 E HN 1.012 nan 8.360 nan 0.000 0.425 34 C N -0.174 119.138 119.300 0.020 0.000 3.112 34 C HA -0.132 4.323 4.460 -0.008 0.000 0.265 34 C C 0.138 175.146 174.990 0.029 0.000 1.283 34 C CA -0.203 58.828 59.018 0.022 0.000 2.378 34 C CB -3.272 24.481 27.740 0.021 0.000 1.500 34 C HN 0.558 nan 8.230 nan 0.000 0.483 35 S N 1.856 117.572 115.700 0.026 0.000 2.780 35 S HA 0.320 4.786 4.470 -0.008 0.000 0.339 35 S C 0.538 175.155 174.600 0.028 0.000 1.183 35 S CA 1.123 59.341 58.200 0.029 0.000 1.358 35 S CB 0.154 63.368 63.200 0.023 0.000 1.167 35 S HN 1.212 nan 8.310 nan 0.000 0.556 36 S N 3.028 118.749 115.700 0.035 0.000 2.542 36 S HA 0.437 4.902 4.470 -0.008 0.000 0.293 36 S C -0.886 173.738 174.600 0.040 0.000 1.089 36 S CA -1.051 57.169 58.200 0.034 0.000 0.961 36 S CB 0.732 63.953 63.200 0.035 0.000 1.062 36 S HN 0.552 nan 8.310 nan 0.000 0.483 37 K N 3.286 123.706 120.400 0.033 0.000 2.267 37 K HA 0.454 4.769 4.320 -0.008 0.000 0.282 37 K C -1.207 175.417 176.600 0.040 0.000 1.078 37 K CA -0.411 55.896 56.287 0.033 0.000 0.903 37 K CB 0.734 33.246 32.500 0.019 0.000 1.111 37 K HN 0.357 nan 8.250 nan 0.000 0.475 38 L N 1.092 122.353 121.223 0.063 0.000 2.319 38 L HA 0.476 4.811 4.340 -0.008 0.000 0.267 38 L C -0.233 176.688 176.870 0.086 0.000 1.011 38 L CA -0.373 54.516 54.840 0.081 0.000 0.818 38 L CB 2.107 44.233 42.059 0.111 0.000 1.316 38 L HN 0.519 nan 8.230 nan 0.000 0.432 39 S N 1.531 117.282 115.700 0.085 0.000 2.603 39 S HA 0.790 5.255 4.470 -0.008 0.000 0.274 39 S C -1.468 173.196 174.600 0.107 0.000 1.168 39 S CA -0.532 57.709 58.200 0.068 0.000 0.963 39 S CB 0.574 63.771 63.200 -0.006 0.000 1.078 39 S HN 0.480 nan 8.310 nan 0.000 0.477 40 L N 3.552 124.883 121.223 0.178 0.000 2.341 40 L HA 0.587 4.923 4.340 -0.008 0.000 0.267 40 L C 1.202 178.141 176.870 0.114 0.000 1.009 40 L CA -0.714 54.208 54.840 0.137 0.000 0.819 40 L CB 2.314 44.453 42.059 0.132 0.000 1.323 40 L HN 0.830 nan 8.230 nan 0.000 0.425 41 S N 1.017 116.758 115.700 0.070 0.000 2.338 41 S HA 0.262 4.727 4.470 -0.008 0.000 0.197 41 S C 1.216 175.844 174.600 0.047 0.000 0.990 41 S CA -0.189 58.040 58.200 0.049 0.000 0.920 41 S CB 0.205 63.423 63.200 0.031 0.000 0.903 41 S HN 0.569 nan 8.310 nan 0.000 0.542 42 R N 1.056 121.577 120.500 0.034 0.000 1.996 42 R HA 0.374 4.710 4.340 -0.008 0.000 0.120 42 R C 0.111 176.424 176.300 0.022 0.000 1.829 42 R CA 0.671 56.786 56.100 0.026 0.000 1.637 42 R CB -1.873 28.438 30.300 0.017 0.000 1.313 42 R HN 0.545 nan 8.270 nan 0.000 0.487 43 T N 2.607 117.169 114.554 0.013 0.000 2.817 43 T HA -0.158 4.188 4.350 -0.008 0.000 0.463 43 T C 0.047 174.756 174.700 0.015 0.000 0.778 43 T CA 1.239 63.346 62.100 0.010 0.000 2.609 43 T CB -0.885 67.989 68.868 0.010 0.000 1.527 43 T HN 0.493 nan 8.240 nan 0.000 0.470 44 D N -0.900 119.508 120.400 0.013 0.000 2.530 44 D HA 0.393 5.028 4.640 -0.008 0.000 0.290 44 D C 1.024 177.322 176.300 -0.003 0.000 1.398 44 D CA 0.537 54.543 54.000 0.010 0.000 0.848 44 D CB 0.671 41.485 40.800 0.023 0.000 1.279 44 D HN 0.868 nan 8.370 nan 0.000 0.483 45 A N -0.362 122.452 122.820 -0.012 0.000 6.219 45 A HA -0.280 4.035 4.320 -0.008 0.000 0.263 45 A C -0.259 177.296 177.584 -0.050 0.000 2.100 45 A CA 0.659 52.679 52.037 -0.028 0.000 0.709 45 A CB -0.852 18.135 19.000 -0.022 0.000 1.081 45 A HN 0.250 nan 8.150 nan 0.000 0.372 46 V N 0.684 120.561 119.914 -0.062 0.000 2.357 46 V HA 0.782 4.898 4.120 -0.008 0.000 0.281 46 V C 0.140 176.190 176.094 -0.073 0.000 1.015 46 V CA 0.517 62.761 62.300 -0.093 0.000 0.827 46 V CB 0.954 32.706 31.823 -0.118 0.000 1.018 46 V HN 1.084 nan 8.190 nan 0.000 0.432 47 R N 2.534 122.998 120.500 -0.060 0.000 2.725 47 R HA 0.450 4.786 4.340 -0.008 0.000 0.254 47 R C -1.075 175.215 176.300 -0.017 0.000 1.076 47 R CA -0.504 55.573 56.100 -0.038 0.000 0.940 47 R CB 1.492 31.779 30.300 -0.022 0.000 1.260 47 R HN 0.725 nan 8.270 nan 0.000 0.466 48 C N 2.550 121.848 119.300 -0.003 0.000 2.656 48 C HA 0.338 4.793 4.460 -0.008 0.000 0.391 48 C C -0.148 174.855 174.990 0.022 0.000 1.300 48 C CA -0.306 58.723 59.018 0.018 0.000 2.302 48 C CB 0.093 27.854 27.740 0.036 0.000 2.655 48 C HN 0.539 nan 8.230 nan 0.000 0.656 49 K N 3.562 123.977 120.400 0.026 0.000 2.273 49 K HA 0.152 4.467 4.320 -0.008 0.000 0.287 49 K C 0.168 176.781 176.600 0.022 0.000 1.089 49 K CA 0.537 56.838 56.287 0.023 0.000 0.909 49 K CB 0.437 32.951 32.500 0.024 0.000 1.123 49 K HN 0.852 nan 8.250 nan 0.000 0.473 50 D N 0.314 120.726 120.400 0.019 0.000 3.068 50 D HA -0.171 4.464 4.640 -0.008 0.000 0.218 50 D C -0.846 175.467 176.300 0.021 0.000 1.145 50 D CA 0.891 54.901 54.000 0.018 0.000 0.896 50 D CB -1.129 39.679 40.800 0.015 0.000 1.105 50 D HN 0.681 nan 8.370 nan 0.000 0.423 51 C N -0.949 118.368 119.300 0.029 0.000 2.481 51 C HA 0.870 5.326 4.460 -0.008 0.000 0.324 51 C C 1.317 176.340 174.990 0.055 0.000 1.170 51 C CA -0.174 58.867 59.018 0.038 0.000 1.361 51 C CB 1.208 28.974 27.740 0.044 0.000 1.977 51 C HN 0.410 nan 8.230 nan 0.000 0.459 52 G N 2.914 111.747 108.800 0.055 0.000 3.455 52 G HA2 0.324 4.280 3.960 -0.008 0.000 0.250 52 G HA3 0.324 4.280 3.960 -0.008 0.000 0.250 52 G C 0.027 175.007 174.900 0.134 0.000 1.071 52 G CA 0.252 45.391 45.100 0.066 0.000 1.812 52 G HN 0.982 nan 8.290 nan 0.000 0.643 53 H N -0.883 118.183 119.070 -0.006 0.000 2.894 53 H HA 0.376 4.927 4.556 -0.007 0.000 0.367 53 H C 0.359 175.680 175.328 -0.013 0.000 1.144 53 H CA -0.864 55.179 56.048 -0.008 0.000 1.180 53 H CB 2.212 31.971 29.762 -0.005 0.000 1.758 53 H HN 0.202 nan 8.280 nan 0.000 0.541 54 R N 2.258 122.584 120.500 -0.290 0.000 2.040 54 R HA 0.095 4.430 4.340 -0.008 0.000 0.209 54 R C 1.152 177.310 176.300 -0.236 0.000 1.281 54 R CA 0.976 56.952 56.100 -0.205 0.000 1.064 54 R CB -0.119 30.077 30.300 -0.172 0.000 0.950 54 R HN 0.654 nan 8.270 nan 0.000 0.462 55 I N -0.191 120.183 120.570 -0.326 0.000 4.907 55 I HA -0.434 3.732 4.170 -0.008 0.000 0.038 55 I C -0.052 175.984 176.117 -0.135 0.000 0.635 55 I CA 1.328 62.498 61.300 -0.217 0.000 0.221 55 I CB -1.186 36.696 38.000 -0.196 0.000 0.327 55 I HN 0.315 nan 8.210 nan 0.000 0.153 56 L N -0.560 120.616 121.223 -0.078 0.000 1.541 56 L HA -0.014 4.321 4.340 -0.008 0.000 0.531 56 L C -0.522 176.337 176.870 -0.018 0.000 1.000 56 L CA -0.118 54.690 54.840 -0.053 0.000 1.155 56 L CB -0.522 41.452 42.059 -0.141 0.000 1.977 56 L HN 0.592 nan 8.230 nan 0.000 1.079 57 L N 3.017 124.269 121.223 0.048 0.000 2.491 57 L HA 0.548 4.884 4.340 -0.008 0.000 0.264 57 L C 0.816 177.791 176.870 0.175 0.000 1.053 57 L CA -0.689 54.199 54.840 0.080 0.000 0.858 57 L CB 0.823 42.920 42.059 0.063 0.000 1.519 57 L HN 0.511 nan 8.230 nan 0.000 0.508 58 K N -0.495 119.994 120.400 0.148 0.000 2.564 58 K HA 0.347 4.663 4.320 -0.008 0.000 0.205 58 K C 0.479 177.116 176.600 0.062 0.000 1.053 58 K CA 0.552 56.934 56.287 0.158 0.000 1.072 58 K CB 0.541 33.134 32.500 0.155 0.000 0.822 58 K HN 0.743 nan 8.250 nan 0.000 0.497 59 A N 0.701 123.556 122.820 0.058 0.000 5.023 59 A HA -0.346 3.969 4.320 -0.008 0.000 0.346 59 A C 0.509 178.108 177.584 0.024 0.000 1.724 59 A CA 2.066 54.122 52.037 0.031 0.000 0.700 59 A CB -0.759 18.248 19.000 0.011 0.000 1.464 59 A HN 0.482 nan 8.150 nan 0.000 0.404 60 R N -2.546 117.959 120.500 0.008 0.000 2.762 60 R HA 0.618 4.953 4.340 -0.008 0.000 0.271 60 R C -1.380 174.917 176.300 -0.004 0.000 1.038 60 R CA 0.321 56.427 56.100 0.010 0.000 0.906 60 R CB 1.071 31.379 30.300 0.013 0.000 1.259 60 R HN 0.854 nan 8.270 nan 0.000 0.457 61 T N 1.247 115.801 114.554 -0.000 0.000 2.855 61 T HA 0.308 4.654 4.350 -0.008 0.000 0.281 61 T C 0.328 175.023 174.700 -0.008 0.000 1.007 61 T CA -0.813 61.281 62.100 -0.010 0.000 1.009 61 T CB 1.679 70.541 68.868 -0.009 0.000 0.983 61 T HN 0.424 nan 8.240 nan 0.000 0.455 62 K N 0.994 121.386 120.400 -0.014 0.000 2.155 62 K HA -0.008 4.308 4.320 -0.008 0.000 0.203 62 K C 1.099 177.694 176.600 -0.009 0.000 1.052 62 K CA 0.661 56.942 56.287 -0.011 0.000 0.948 62 K CB 0.002 32.492 32.500 -0.015 0.000 0.728 62 K HN 0.566 nan 8.250 nan 0.000 0.448 63 R N 1.421 121.913 120.500 -0.013 0.000 2.442 63 R HA 0.210 4.545 4.340 -0.008 0.000 0.291 63 R C -0.759 175.532 176.300 -0.016 0.000 1.069 63 R CA -0.119 55.971 56.100 -0.016 0.000 1.022 63 R CB 0.208 30.496 30.300 -0.021 0.000 0.976 63 R HN -0.060 nan 8.270 nan 0.000 0.443 64 L N 4.046 125.260 121.223 -0.015 0.000 2.307 64 L HA 0.332 4.668 4.340 -0.008 0.000 0.284 64 L C 0.324 177.175 176.870 -0.032 0.000 1.023 64 L CA -1.550 53.285 54.840 -0.008 0.000 0.810 64 L CB 1.835 43.899 42.059 0.008 0.000 1.231 64 L HN 0.577 nan 8.230 nan 0.000 0.423 65 V N 0.673 120.565 119.914 -0.038 0.000 2.788 65 V HA 0.088 4.203 4.120 -0.008 0.000 0.307 65 V C -0.076 175.915 176.094 -0.171 0.000 1.069 65 V CA -0.347 61.860 62.300 -0.155 0.000 1.173 65 V CB 0.565 32.293 31.823 -0.158 0.000 0.925 65 V HN 0.942 nan 8.190 nan 0.000 0.492 66 Q N 2.660 122.281 119.800 -0.298 0.000 2.333 66 Q HA 0.544 4.880 4.340 -0.008 0.000 0.265 66 Q C -1.775 174.026 176.000 -0.332 0.000 0.989 66 Q CA -0.566 55.120 55.803 -0.195 0.000 0.842 66 Q CB 1.523 30.194 28.738 -0.112 0.000 1.262 66 Q HN 0.825 nan 8.270 nan 0.000 0.451 67 F N 3.074 123.025 119.950 0.000 0.000 2.403 67 F HA 0.204 4.730 4.527 -0.001 0.000 0.355 67 F C -0.234 175.566 175.800 0.001 0.000 1.119 67 F CA -1.067 56.933 58.000 0.001 0.000 1.007 67 F CB 1.387 40.388 39.000 0.001 0.000 1.194 67 F HN 0.521 nan 8.300 nan 0.000 0.443 68 E N 2.159 122.465 120.200 0.177 0.000 2.614 68 E HA 0.191 4.537 4.350 -0.008 0.000 0.245 68 E C -0.093 176.582 176.600 0.125 0.000 1.039 68 E CA -0.005 56.464 56.400 0.116 0.000 0.948 68 E CB 0.172 29.919 29.700 0.079 0.000 0.937 68 E HN 0.514 nan 8.360 nan 0.000 0.498 69 A N 5.771 128.643 122.820 0.086 0.000 3.056 69 A HA 0.399 4.715 4.320 -0.008 0.000 0.274 69 A C 0.022 177.627 177.584 0.035 0.000 1.661 69 A CA -0.499 51.571 52.037 0.056 0.000 1.363 69 A CB -0.684 18.341 19.000 0.042 0.000 1.139 69 A HN 0.713 nan 8.150 nan 0.000 0.598 70 R N 0.000 120.522 120.500 0.036 0.000 2.786 70 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 70 R CA 0.000 56.115 56.100 0.025 0.000 0.921 70 R CB 0.000 30.315 30.300 0.025 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535