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 2e2i_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 0.000 177.580 177.584 -0.007 0.000 1.274 25 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 25 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 26 T N 0.957 115.504 114.554 -0.011 0.000 3.549 26 T HA -0.201 4.144 4.350 -0.008 0.000 0.398 26 T C 0.176 174.866 174.700 -0.017 0.000 0.766 26 T CA 1.691 63.782 62.100 -0.014 0.000 2.007 26 T CB -2.108 66.756 68.868 -0.007 0.000 1.727 26 T HN 1.756 nan 8.240 nan 0.000 0.693 27 L N -1.898 119.308 121.223 -0.027 0.000 2.260 27 L HA 0.642 4.977 4.340 -0.008 0.000 0.289 27 L C 0.972 177.794 176.870 -0.080 0.000 1.057 27 L CA -0.654 54.166 54.840 -0.033 0.000 0.811 27 L CB 1.062 43.107 42.059 -0.023 0.000 1.184 27 L HN -0.055 nan 8.230 nan 0.000 0.429 28 K N 2.639 122.984 120.400 -0.092 0.000 2.159 28 K HA 0.277 4.593 4.320 -0.008 0.000 0.210 28 K C -0.494 175.831 176.600 -0.459 0.000 1.026 28 K CA 0.535 56.654 56.287 -0.281 0.000 0.959 28 K CB 0.177 32.562 32.500 -0.191 0.000 0.890 28 K HN 0.468 nan 8.250 nan 0.000 0.459 29 Y N 0.316 120.620 120.300 0.006 0.000 2.409 29 Y HA 0.452 4.998 4.550 -0.006 0.000 0.343 29 Y C -0.337 175.567 175.900 0.006 0.000 0.973 29 Y CA -0.979 57.125 58.100 0.007 0.000 1.064 29 Y CB 1.510 39.975 38.460 0.008 0.000 1.207 29 Y HN -0.078 nan 8.280 nan 0.000 0.452 30 I N 2.538 123.196 120.570 0.146 0.000 2.474 30 I HA 0.304 4.469 4.170 -0.008 0.000 0.294 30 I C -0.303 175.864 176.117 0.084 0.000 1.005 30 I CA -0.776 60.576 61.300 0.088 0.000 1.113 30 I CB 1.477 39.505 38.000 0.046 0.000 1.289 30 I HN 0.653 nan 8.210 nan 0.000 0.436 31 C N 4.183 123.518 119.300 0.059 0.000 2.656 31 C HA 0.478 4.934 4.460 -0.008 0.000 0.391 31 C C 1.756 176.758 174.990 0.019 0.000 1.300 31 C CA 0.056 59.098 59.018 0.040 0.000 2.302 31 C CB 0.876 28.634 27.740 0.030 0.000 2.655 31 C HN 0.969 nan 8.230 nan 0.000 0.656 32 A N 1.830 124.653 122.820 0.006 0.000 1.943 32 A HA 0.071 4.386 4.320 -0.008 0.000 0.213 32 A C 1.974 179.535 177.584 -0.039 0.000 1.181 32 A CA 1.121 53.153 52.037 -0.009 0.000 0.653 32 A CB -0.302 18.695 19.000 -0.004 0.000 0.833 32 A HN 0.951 nan 8.150 nan 0.000 0.451 33 E N -0.966 119.188 120.200 -0.076 0.000 2.132 33 E HA -0.055 4.290 4.350 -0.008 0.000 0.193 33 E C 1.841 178.394 176.600 -0.078 0.000 0.951 33 E CA 1.057 57.387 56.400 -0.117 0.000 0.843 33 E CB 0.039 29.583 29.700 -0.261 0.000 0.807 33 E HN 0.789 nan 8.360 nan 0.000 0.467 34 C N -0.615 118.651 119.300 -0.058 0.000 2.906 34 C HA 0.356 4.812 4.460 -0.008 0.000 0.274 34 C C 0.767 175.750 174.990 -0.012 0.000 1.257 34 C CA -0.508 58.492 59.018 -0.030 0.000 1.695 34 C CB -0.358 27.372 27.740 -0.018 0.000 1.958 34 C HN 0.135 nan 8.230 nan 0.000 0.619 35 S N 1.093 116.788 115.700 -0.008 0.000 3.749 35 S HA -0.165 4.301 4.470 -0.008 0.000 0.348 35 S C 0.154 174.760 174.600 0.010 0.000 1.045 35 S CA 0.908 59.110 58.200 0.002 0.000 1.051 35 S CB -2.100 61.099 63.200 -0.001 0.000 0.898 35 S HN 1.054 nan 8.310 nan 0.000 0.472 36 S N 0.678 116.388 115.700 0.016 0.000 2.554 36 S HA 0.456 4.921 4.470 -0.008 0.000 0.278 36 S C -0.017 174.602 174.600 0.033 0.000 1.242 36 S CA -0.635 57.578 58.200 0.022 0.000 1.051 36 S CB 0.590 63.804 63.200 0.023 0.000 0.986 36 S HN 0.363 nan 8.310 nan 0.000 0.502 37 K N 3.610 124.029 120.400 0.031 0.000 2.263 37 K HA 0.371 4.687 4.320 -0.008 0.000 0.282 37 K C -1.257 175.373 176.600 0.050 0.000 1.089 37 K CA -0.396 55.914 56.287 0.038 0.000 0.907 37 K CB 0.604 33.120 32.500 0.026 0.000 1.148 37 K HN 0.380 nan 8.250 nan 0.000 0.470 38 L N 0.972 122.241 121.223 0.078 0.000 2.330 38 L HA 0.282 4.618 4.340 -0.008 0.000 0.271 38 L C 0.879 177.830 176.870 0.135 0.000 1.013 38 L CA 0.031 54.926 54.840 0.092 0.000 0.816 38 L CB 1.943 44.056 42.059 0.090 0.000 1.287 38 L HN 0.458 nan 8.230 nan 0.000 0.435 39 S N 1.005 116.776 115.700 0.119 0.000 2.900 39 S HA 0.444 4.909 4.470 -0.008 0.000 0.253 39 S C 0.005 174.694 174.600 0.149 0.000 1.029 39 S CA -0.379 57.901 58.200 0.133 0.000 1.096 39 S CB -0.109 63.132 63.200 0.068 0.000 1.067 39 S HN 0.386 nan 8.310 nan 0.000 0.610 40 L N 2.933 124.232 121.223 0.127 0.000 2.453 40 L HA 0.332 4.668 4.340 -0.008 0.000 0.272 40 L C 1.023 177.947 176.870 0.090 0.000 1.182 40 L CA -0.239 54.642 54.840 0.069 0.000 0.858 40 L CB 0.784 42.849 42.059 0.010 0.000 1.120 40 L HN 0.330 nan 8.230 nan 0.000 0.474 41 S N 2.408 118.148 115.700 0.068 0.000 2.618 41 S HA 0.639 5.105 4.470 -0.008 0.000 0.284 41 S C -0.039 174.576 174.600 0.024 0.000 1.102 41 S CA -1.017 57.232 58.200 0.082 0.000 0.984 41 S CB 0.752 64.000 63.200 0.080 0.000 1.280 41 S HN 0.615 nan 8.310 nan 0.000 0.525 42 R N -0.194 120.323 120.500 0.030 0.000 2.774 42 R HA 0.448 4.783 4.340 -0.008 0.000 0.269 42 R C -0.121 176.179 176.300 0.000 0.000 1.068 42 R CA 0.646 56.752 56.100 0.009 0.000 1.180 42 R CB -1.553 28.757 30.300 0.018 0.000 1.077 42 R HN 0.777 nan 8.270 nan 0.000 0.513 43 T N -0.492 114.058 114.554 -0.007 0.000 4.039 43 T HA -0.143 4.202 4.350 -0.008 0.000 0.352 43 T C -0.170 174.522 174.700 -0.014 0.000 0.756 43 T CA 1.372 63.467 62.100 -0.009 0.000 1.923 43 T CB -1.355 67.511 68.868 -0.003 0.000 1.848 43 T HN 0.880 nan 8.240 nan 0.000 0.835 44 D N -1.865 118.519 120.400 -0.026 0.000 2.412 44 D HA 0.377 5.013 4.640 -0.008 0.000 0.326 44 D C 1.549 177.817 176.300 -0.053 0.000 1.209 44 D CA 1.030 55.009 54.000 -0.035 0.000 0.876 44 D CB 0.186 40.965 40.800 -0.035 0.000 1.344 44 D HN 0.592 nan 8.370 nan 0.000 0.503 45 A N -0.190 122.596 122.820 -0.056 0.000 2.290 45 A HA -0.344 3.971 4.320 -0.008 0.000 0.359 45 A C 0.992 178.518 177.584 -0.097 0.000 1.653 45 A CA 3.714 55.713 52.037 -0.064 0.000 1.039 45 A CB -1.660 17.314 19.000 -0.044 0.000 1.478 45 A HN 0.911 nan 8.150 nan 0.000 0.694 46 V N -5.710 114.153 119.914 -0.085 0.000 3.333 46 V HA 0.823 4.938 4.120 -0.008 0.000 0.312 46 V C 0.466 176.519 176.094 -0.068 0.000 1.520 46 V CA 0.261 62.503 62.300 -0.097 0.000 0.973 46 V CB 0.514 32.294 31.823 -0.072 0.000 1.061 46 V HN 1.920 nan 8.190 nan 0.000 0.483 47 R N -0.638 119.834 120.500 -0.046 0.000 1.156 47 R HA -0.132 4.204 4.340 -0.008 0.000 0.422 47 R C -0.335 175.958 176.300 -0.012 0.000 1.346 47 R CA 0.448 56.535 56.100 -0.021 0.000 1.139 47 R CB -1.263 29.023 30.300 -0.022 0.000 3.355 47 R HN 1.803 nan 8.270 nan 0.000 0.502 48 C N 4.728 124.036 119.300 0.014 0.000 2.727 48 C HA 0.243 4.699 4.460 -0.008 0.000 0.401 48 C C 0.290 175.292 174.990 0.019 0.000 1.294 48 C CA -0.372 58.660 59.018 0.024 0.000 2.134 48 C CB 0.279 28.048 27.740 0.049 0.000 2.724 48 C HN 0.579 nan 8.230 nan 0.000 0.677 49 K N 3.571 123.983 120.400 0.020 0.000 2.267 49 K HA 0.227 4.543 4.320 -0.008 0.000 0.282 49 K C 0.391 177.002 176.600 0.019 0.000 1.078 49 K CA 0.896 57.193 56.287 0.016 0.000 0.903 49 K CB 1.036 33.546 32.500 0.017 0.000 1.111 49 K HN 1.025 nan 8.250 nan 0.000 0.475 50 D N 0.078 120.488 120.400 0.017 0.000 3.136 50 D HA -0.226 4.410 4.640 -0.008 0.000 0.223 50 D C 0.259 176.574 176.300 0.026 0.000 1.109 50 D CA 1.818 55.829 54.000 0.018 0.000 2.081 50 D CB -1.105 39.705 40.800 0.017 0.000 1.281 50 D HN 0.691 nan 8.370 nan 0.000 0.553 51 C N 0.820 120.143 119.300 0.038 0.000 2.480 51 C HA 0.865 5.321 4.460 -0.008 0.000 0.358 51 C C 2.069 177.100 174.990 0.069 0.000 1.309 51 C CA 0.277 59.333 59.018 0.064 0.000 2.465 51 C CB 0.445 28.233 27.740 0.080 0.000 2.379 51 C HN 0.581 nan 8.230 nan 0.000 0.642 52 G N -0.575 108.282 108.800 0.095 0.000 2.948 52 G HA2 0.220 4.175 3.960 -0.008 0.000 0.174 52 G HA3 0.220 4.175 3.960 -0.008 0.000 0.174 52 G C 0.092 175.029 174.900 0.061 0.000 1.839 52 G CA 0.045 45.155 45.100 0.017 0.000 0.908 52 G HN 1.139 nan 8.290 nan 0.000 0.419 53 H N -0.170 118.897 119.070 -0.006 0.000 2.477 53 H HA -0.122 4.429 4.556 -0.008 0.000 0.270 53 H C 0.678 176.000 175.328 -0.011 0.000 0.728 53 H CA 0.791 56.835 56.048 -0.006 0.000 0.877 53 H CB 0.078 29.839 29.762 -0.003 0.000 1.447 53 H HN 0.414 nan 8.280 nan 0.000 0.260 54 R N 3.460 123.993 120.500 0.054 0.000 2.423 54 R HA 0.089 4.425 4.340 -0.008 0.000 0.248 54 R C 2.019 178.335 176.300 0.025 0.000 1.019 54 R CA 0.271 56.383 56.100 0.020 0.000 1.119 54 R CB 0.104 30.398 30.300 -0.010 0.000 1.176 54 R HN 0.547 nan 8.270 nan 0.000 0.526 55 I N -1.509 119.097 120.570 0.059 0.000 2.265 55 I HA -0.018 4.148 4.170 -0.008 0.000 0.225 55 I C 0.362 176.495 176.117 0.027 0.000 1.061 55 I CA 0.182 61.509 61.300 0.044 0.000 1.357 55 I CB -0.424 37.608 38.000 0.055 0.000 1.150 55 I HN -0.052 nan 8.210 nan 0.000 0.402 56 L N 0.872 122.116 121.223 0.035 0.000 2.492 56 L HA -0.135 4.200 4.340 -0.008 0.000 0.539 56 L C -0.254 176.667 176.870 0.086 0.000 1.002 56 L CA -0.207 54.662 54.840 0.048 0.000 1.255 56 L CB -0.885 41.175 42.059 0.001 0.000 1.655 56 L HN 0.416 nan 8.230 nan 0.000 0.843 57 L N 2.957 124.246 121.223 0.109 0.000 2.855 57 L HA 0.381 4.716 4.340 -0.008 0.000 0.204 57 L C 1.236 178.217 176.870 0.184 0.000 1.206 57 L CA -0.296 54.613 54.840 0.114 0.000 0.942 57 L CB 0.360 42.459 42.059 0.067 0.000 1.832 57 L HN 0.607 nan 8.230 nan 0.000 0.522 58 K N -0.740 119.715 120.400 0.092 0.000 2.536 58 K HA 0.299 4.614 4.320 -0.008 0.000 0.203 58 K C 0.242 176.803 176.600 -0.065 0.000 1.063 58 K CA 0.519 56.808 56.287 0.004 0.000 1.063 58 K CB 0.786 33.286 32.500 0.000 0.000 0.843 58 K HN 0.707 nan 8.250 nan 0.000 0.521 59 A N 0.807 123.615 122.820 -0.019 0.000 5.382 59 A HA -0.322 3.994 4.320 -0.008 0.000 0.307 59 A C 0.222 177.792 177.584 -0.024 0.000 1.937 59 A CA 1.634 53.656 52.037 -0.024 0.000 0.715 59 A CB -0.828 18.146 19.000 -0.045 0.000 1.293 59 A HN 0.444 nan 8.150 nan 0.000 0.374 60 R N -1.501 118.979 120.500 -0.033 0.000 3.076 60 R HA 0.739 5.074 4.340 -0.008 0.000 0.239 60 R C -0.902 175.377 176.300 -0.035 0.000 1.392 60 R CA 0.368 56.455 56.100 -0.022 0.000 1.044 60 R CB 1.376 31.671 30.300 -0.009 0.000 1.389 60 R HN 1.035 nan 8.270 nan 0.000 0.498 61 T N 1.072 115.611 114.554 -0.025 0.000 2.807 61 T HA 0.288 4.633 4.350 -0.008 0.000 0.279 61 T C 0.349 175.035 174.700 -0.024 0.000 0.993 61 T CA -0.837 61.245 62.100 -0.030 0.000 0.970 61 T CB 1.682 70.533 68.868 -0.028 0.000 0.950 61 T HN 0.385 nan 8.240 nan 0.000 0.441 62 K N 1.761 122.145 120.400 -0.027 0.000 2.015 62 K HA -0.139 4.177 4.320 -0.008 0.000 0.216 62 K C 1.178 177.768 176.600 -0.018 0.000 1.052 62 K CA 1.323 57.597 56.287 -0.020 0.000 0.937 62 K CB -0.212 32.275 32.500 -0.022 0.000 0.719 62 K HN 0.662 nan 8.250 nan 0.000 0.446 63 R N 1.936 122.423 120.500 -0.022 0.000 2.404 63 R HA 0.092 4.427 4.340 -0.008 0.000 0.315 63 R C -0.524 175.761 176.300 -0.026 0.000 1.032 63 R CA -0.053 56.033 56.100 -0.023 0.000 0.992 63 R CB -0.157 30.128 30.300 -0.026 0.000 0.959 63 R HN 0.022 nan 8.270 nan 0.000 0.428 64 L N 3.438 124.647 121.223 -0.023 0.000 2.436 64 L HA 0.259 4.594 4.340 -0.008 0.000 0.265 64 L C 0.405 177.249 176.870 -0.044 0.000 1.168 64 L CA -0.982 53.846 54.840 -0.020 0.000 0.815 64 L CB 1.414 43.470 42.059 -0.005 0.000 1.109 64 L HN 0.575 nan 8.230 nan 0.000 0.462 65 V N 0.079 119.964 119.914 -0.049 0.000 2.435 65 V HA 0.490 4.606 4.120 -0.008 0.000 0.290 65 V C -0.523 175.452 176.094 -0.198 0.000 1.030 65 V CA -0.692 61.522 62.300 -0.143 0.000 0.881 65 V CB 1.458 33.199 31.823 -0.137 0.000 0.983 65 V HN 0.841 nan 8.190 nan 0.000 0.445 66 Q N 3.234 122.836 119.800 -0.331 0.000 2.337 66 Q HA 0.628 4.963 4.340 -0.008 0.000 0.266 66 Q C -2.126 173.644 176.000 -0.384 0.000 1.023 66 Q CA -0.642 55.028 55.803 -0.221 0.000 0.829 66 Q CB 2.249 30.916 28.738 -0.118 0.000 1.306 66 Q HN 0.857 nan 8.270 nan 0.000 0.449 67 F N 2.271 122.219 119.950 -0.003 0.000 2.536 67 F HA 0.197 4.724 4.527 -0.001 0.000 0.322 67 F C -0.415 175.384 175.800 -0.002 0.000 1.144 67 F CA -1.039 56.959 58.000 -0.003 0.000 0.924 67 F CB 1.705 40.703 39.000 -0.003 0.000 1.181 67 F HN 0.516 nan 8.300 nan 0.000 0.438 68 E N 1.783 122.097 120.200 0.190 0.000 2.465 68 E HA 0.274 4.620 4.350 -0.008 0.000 0.260 68 E C -0.140 176.533 176.600 0.121 0.000 0.980 68 E CA -0.051 56.421 56.400 0.121 0.000 0.927 68 E CB 0.531 30.283 29.700 0.087 0.000 0.934 68 E HN 0.556 nan 8.360 nan 0.000 0.459 69 A N 4.418 127.280 122.820 0.071 0.000 3.260 69 A HA 0.249 4.565 4.320 -0.008 0.000 0.268 69 A C -0.081 177.517 177.584 0.022 0.000 1.491 69 A CA -0.480 51.579 52.037 0.037 0.000 1.181 69 A CB -0.276 18.738 19.000 0.023 0.000 1.137 69 A HN 0.488 nan 8.150 nan 0.000 0.642 70 R N 0.000 120.518 120.500 0.029 0.000 2.786 70 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 70 R CA 0.000 56.112 56.100 0.020 0.000 0.921 70 R CB 0.000 30.316 30.300 0.026 0.000 0.687 70 R HN 0.000 nan 8.270 nan 0.000 0.535