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 2f95_1_B DATA FIRST_RESID 27 DATA SEQUENCE IFVGALTVLF GAIAYGEVTA AAATGDAAAV QEAAVSAILG LIILLGINLG DATA SEQUENCE LVA 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 27 I HA 0.000 nan 4.170 nan 0.000 0.288 27 I C 0.000 176.184 176.117 0.111 0.000 1.063 27 I CA 0.000 61.348 61.300 0.080 0.000 1.566 27 I CB 0.000 38.047 38.000 0.078 0.000 1.214 28 F N 3.500 123.453 119.950 0.004 0.000 2.031 28 F HA -0.187 4.340 4.527 0.000 0.000 0.295 28 F C 2.487 178.291 175.800 0.006 0.000 1.133 28 F CA 2.750 60.753 58.000 0.006 0.000 1.188 28 F CB -0.360 38.642 39.000 0.003 0.000 0.974 28 F HN -0.060 nan 8.300 nan 0.000 0.473 29 V N -0.297 119.636 119.914 0.033 0.000 2.332 29 V HA -0.135 3.985 4.120 0.000 0.000 0.248 29 V C 2.391 178.424 176.094 -0.102 0.000 1.055 29 V CA 2.097 64.348 62.300 -0.082 0.000 1.038 29 V CB -2.076 29.765 31.823 0.030 0.000 0.651 29 V HN 0.434 nan 8.190 nan 0.000 0.450 30 G N -0.054 108.722 108.800 -0.040 0.000 2.421 30 G HA2 -0.138 3.822 3.960 0.000 0.000 0.216 30 G HA3 -0.138 3.822 3.960 0.000 0.000 0.216 30 G C 1.762 176.629 174.900 -0.055 0.000 1.171 30 G CA 1.442 46.522 45.100 -0.033 0.000 0.775 30 G HN 0.945 nan 8.290 nan 0.000 0.543 31 A N 0.495 123.271 122.820 -0.074 0.000 1.877 31 A HA 0.104 4.424 4.320 0.000 0.000 0.216 31 A C 2.457 179.972 177.584 -0.116 0.000 1.186 31 A CA 1.277 53.267 52.037 -0.079 0.000 0.620 31 A CB -0.466 18.494 19.000 -0.067 0.000 0.822 31 A HN 0.345 nan 8.150 nan 0.000 0.443 32 L N -0.679 120.406 121.223 -0.230 0.000 2.046 32 L HA -0.173 4.167 4.340 0.000 0.000 0.208 32 L C 2.801 179.630 176.870 -0.068 0.000 1.077 32 L CA 1.838 56.550 54.840 -0.213 0.000 0.747 32 L CB -0.831 40.986 42.059 -0.404 0.000 0.896 32 L HN 0.373 nan 8.230 nan 0.000 0.432 33 T N -0.692 113.820 114.554 -0.070 0.000 2.759 33 T HA -0.159 4.191 4.350 0.000 0.000 0.269 33 T C 1.951 176.686 174.700 0.059 0.000 1.042 33 T CA 1.299 63.398 62.100 -0.001 0.000 1.140 33 T CB -0.186 68.666 68.868 -0.026 0.000 0.864 33 T HN 0.082 nan 8.240 nan 0.000 0.455 34 V N 1.423 121.345 119.914 0.015 0.000 2.358 34 V HA -0.088 4.032 4.120 0.000 0.000 0.246 34 V C 2.363 178.476 176.094 0.031 0.000 1.047 34 V CA 1.218 63.527 62.300 0.016 0.000 1.035 34 V CB -0.676 31.143 31.823 -0.008 0.000 0.658 34 V HN 0.335 nan 8.190 nan 0.000 0.452 35 L N -0.297 120.942 121.223 0.027 0.000 2.017 35 L HA -0.156 4.184 4.340 0.000 0.000 0.208 35 L C 2.162 179.066 176.870 0.057 0.000 1.073 35 L CA 2.050 56.907 54.840 0.028 0.000 0.745 35 L CB -0.861 41.205 42.059 0.011 0.000 0.894 35 L HN 0.308 nan 8.230 nan 0.000 0.432 36 F N 0.378 120.307 119.950 -0.035 0.000 2.102 36 F HA -0.043 4.484 4.527 -0.000 0.000 0.298 36 F C 2.246 178.047 175.800 0.002 0.000 1.105 36 F CA 1.771 59.759 58.000 -0.019 0.000 1.239 36 F CB -0.888 38.094 39.000 -0.029 0.000 0.991 36 F HN 0.159 nan 8.300 nan 0.000 0.474 37 G N -0.369 108.523 108.800 0.153 0.000 2.440 37 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 37 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 37 G C 1.824 176.735 174.900 0.018 0.000 1.154 37 G CA 0.884 46.031 45.100 0.078 0.000 0.767 37 G HN 0.604 nan 8.290 nan 0.000 0.552 38 A N 0.800 123.629 122.820 0.015 0.000 1.877 38 A HA 0.013 4.333 4.320 0.000 0.000 0.216 38 A C 2.418 180.013 177.584 0.018 0.000 1.186 38 A CA 1.409 53.475 52.037 0.048 0.000 0.620 38 A CB -0.383 18.633 19.000 0.027 0.000 0.822 38 A HN 0.385 nan 8.150 nan 0.000 0.443 39 I N -0.280 120.231 120.570 -0.099 0.000 2.226 39 I HA -0.286 3.884 4.170 0.000 0.000 0.245 39 I C 2.988 178.981 176.117 -0.207 0.000 1.100 39 I CA 1.060 62.258 61.300 -0.171 0.000 1.374 39 I CB -0.382 37.458 38.000 -0.268 0.000 1.057 39 I HN 0.366 nan 8.210 nan 0.000 0.413 40 A N 0.284 122.929 122.820 -0.291 0.000 1.877 40 A HA -0.298 4.022 4.320 0.000 0.000 0.216 40 A C 2.323 179.876 177.584 -0.051 0.000 1.186 40 A CA 1.720 53.629 52.037 -0.214 0.000 0.620 40 A CB -1.128 17.757 19.000 -0.192 0.000 0.822 40 A HN 0.522 nan 8.150 nan 0.000 0.443 41 Y N 1.081 121.316 120.300 -0.107 0.000 2.165 41 Y HA -0.118 4.432 4.550 0.000 0.000 0.286 41 Y C 2.431 178.294 175.900 -0.063 0.000 1.155 41 Y CA 1.326 59.388 58.100 -0.064 0.000 1.164 41 Y CB -0.915 37.516 38.460 -0.048 0.000 0.978 41 Y HN 0.215 nan 8.280 nan 0.000 0.513 42 G N -0.088 108.615 108.800 -0.162 0.000 2.440 42 G HA2 -0.268 3.692 3.960 0.000 0.000 0.218 42 G HA3 -0.268 3.692 3.960 0.000 0.000 0.218 42 G C 1.562 176.327 174.900 -0.224 0.000 1.154 42 G CA 1.073 46.034 45.100 -0.231 0.000 0.767 42 G HN 0.519 nan 8.290 nan 0.000 0.552 43 E N -0.077 120.023 120.200 -0.167 0.000 2.072 43 E HA -0.071 4.279 4.350 0.000 0.000 0.191 43 E C 2.800 179.318 176.600 -0.136 0.000 0.985 43 E CA 0.918 57.239 56.400 -0.131 0.000 0.801 43 E CB -0.163 29.475 29.700 -0.105 0.000 0.750 43 E HN 0.323 nan 8.360 nan 0.000 0.452 44 V N 1.386 121.211 119.914 -0.147 0.000 2.295 44 V HA -0.257 3.863 4.120 0.000 0.000 0.246 44 V C 2.381 178.367 176.094 -0.180 0.000 1.049 44 V CA 2.201 64.428 62.300 -0.122 0.000 1.024 44 V CB -0.794 30.991 31.823 -0.062 0.000 0.648 44 V HN 0.322 nan 8.190 nan 0.000 0.447 45 T N 0.446 114.795 114.554 -0.343 0.000 2.684 45 T HA -0.190 4.160 4.350 0.000 0.000 0.267 45 T C 2.070 176.654 174.700 -0.195 0.000 1.036 45 T CA 1.711 63.608 62.100 -0.338 0.000 1.148 45 T CB -0.503 68.026 68.868 -0.564 0.000 0.863 45 T HN 0.575 nan 8.240 nan 0.000 0.436 46 A N 1.552 124.265 122.820 -0.178 0.000 1.883 46 A HA 0.104 4.424 4.320 0.000 0.000 0.217 46 A C 2.672 180.205 177.584 -0.086 0.000 1.186 46 A CA 1.973 53.941 52.037 -0.115 0.000 0.624 46 A CB -1.200 17.738 19.000 -0.103 0.000 0.822 46 A HN 0.519 nan 8.150 nan 0.000 0.444 47 A N -0.204 122.565 122.820 -0.084 0.000 1.902 47 A HA 0.148 4.468 4.320 0.000 0.000 0.217 47 A C 2.501 180.055 177.584 -0.051 0.000 1.181 47 A CA 2.128 54.129 52.037 -0.059 0.000 0.623 47 A CB -1.027 17.941 19.000 -0.053 0.000 0.818 47 A HN 1.120 nan 8.150 nan 0.000 0.443 48 A N -0.096 122.687 122.820 -0.061 0.000 1.933 48 A HA 0.136 4.456 4.320 0.000 0.000 0.218 48 A C 2.454 180.014 177.584 -0.040 0.000 1.175 48 A CA 2.001 54.011 52.037 -0.045 0.000 0.628 48 A CB -0.969 18.002 19.000 -0.049 0.000 0.814 48 A HN 1.134 nan 8.150 nan 0.000 0.444 49 A N -0.161 122.629 122.820 -0.049 0.000 2.024 49 A HA -0.134 4.186 4.320 0.000 0.000 0.220 49 A C 2.392 179.958 177.584 -0.030 0.000 1.164 49 A CA 2.492 54.505 52.037 -0.040 0.000 0.643 49 A CB -1.332 17.640 19.000 -0.047 0.000 0.806 49 A HN 0.820 nan 8.150 nan 0.000 0.451 50 T N -4.294 110.242 114.554 -0.030 0.000 2.904 50 T HA 0.290 4.640 4.350 0.000 0.000 0.267 50 T C 1.661 176.350 174.700 -0.018 0.000 1.059 50 T CA 1.489 63.575 62.100 -0.024 0.000 1.137 50 T CB -0.384 68.470 68.868 -0.024 0.000 0.879 50 T HN 1.740 nan 8.240 nan 0.000 0.467 51 G N 1.168 109.957 108.800 -0.018 0.000 2.176 51 G HA2 -0.204 3.757 3.960 0.000 0.000 0.232 51 G HA3 -0.204 3.757 3.960 0.000 0.000 0.232 51 G C -0.222 174.671 174.900 -0.012 0.000 0.986 51 G CA 0.075 45.167 45.100 -0.014 0.000 0.643 51 G HN 0.838 nan 8.290 nan 0.000 0.522 52 D N 0.636 121.028 120.400 -0.013 0.000 2.347 52 D HA 0.707 5.347 4.640 0.000 0.000 0.235 52 D C 1.508 177.802 176.300 -0.010 0.000 1.149 52 D CA 0.661 54.655 54.000 -0.011 0.000 0.850 52 D CB 0.803 41.596 40.800 -0.012 0.000 1.061 52 D HN 0.433 nan 8.370 nan 0.000 0.487 53 A N 4.005 126.820 122.820 -0.007 0.000 1.978 53 A HA -0.085 4.235 4.320 0.000 0.000 0.220 53 A C 2.117 179.698 177.584 -0.005 0.000 1.170 53 A CA 1.837 53.871 52.037 -0.005 0.000 0.636 53 A CB -0.676 18.322 19.000 -0.003 0.000 0.810 53 A HN 0.668 nan 8.150 nan 0.000 0.448 54 A N -0.314 122.503 122.820 -0.005 0.000 1.930 54 A HA 0.233 4.553 4.320 0.000 0.000 0.217 54 A C 2.475 180.055 177.584 -0.006 0.000 1.175 54 A CA 1.809 53.844 52.037 -0.004 0.000 0.627 54 A CB -0.896 18.102 19.000 -0.004 0.000 0.815 54 A HN 1.021 nan 8.150 nan 0.000 0.443 55 A N -0.455 122.359 122.820 -0.010 0.000 1.933 55 A HA 0.018 4.338 4.320 0.000 0.000 0.218 55 A C 2.201 179.775 177.584 -0.017 0.000 1.175 55 A CA 1.760 53.788 52.037 -0.014 0.000 0.628 55 A CB -0.835 18.154 19.000 -0.018 0.000 0.814 55 A HN 0.373 nan 8.150 nan 0.000 0.444 56 V N 0.070 119.975 119.914 -0.016 0.000 2.358 56 V HA -0.309 3.811 4.120 0.000 0.000 0.246 56 V C 2.713 178.802 176.094 -0.007 0.000 1.047 56 V CA 2.227 64.517 62.300 -0.016 0.000 1.035 56 V CB -0.893 30.923 31.823 -0.013 0.000 0.658 56 V HN 0.792 nan 8.190 nan 0.000 0.452 57 Q N 0.193 119.991 119.800 -0.003 0.000 2.096 57 Q HA -0.278 4.062 4.340 0.000 0.000 0.204 57 Q C 2.210 178.212 176.000 0.003 0.000 0.982 57 Q CA 2.272 58.076 55.803 0.002 0.000 0.850 57 Q CB -0.131 28.609 28.738 0.003 0.000 0.901 57 Q HN 0.741 nan 8.270 nan 0.000 0.422 58 E N 0.054 120.253 120.200 -0.001 0.000 2.051 58 E HA -0.203 4.147 4.350 0.000 0.000 0.192 58 E C 1.966 178.566 176.600 -0.000 0.000 0.991 58 E CA 1.024 57.424 56.400 0.000 0.000 0.799 58 E CB -0.186 29.512 29.700 -0.003 0.000 0.748 58 E HN 0.511 nan 8.360 nan 0.000 0.449 59 A N 1.404 124.218 122.820 -0.009 0.000 1.933 59 A HA -0.076 4.244 4.320 0.000 0.000 0.218 59 A C 2.354 179.937 177.584 -0.002 0.000 1.175 59 A CA 1.593 53.621 52.037 -0.015 0.000 0.628 59 A CB -0.503 18.477 19.000 -0.034 0.000 0.814 59 A HN 0.289 nan 8.150 nan 0.000 0.444 60 A N -0.531 122.293 122.820 0.007 0.000 1.873 60 A HA 0.036 4.356 4.320 0.000 0.000 0.215 60 A C 2.197 179.800 177.584 0.031 0.000 1.186 60 A CA 1.663 53.713 52.037 0.022 0.000 0.616 60 A CB -0.921 18.092 19.000 0.021 0.000 0.823 60 A HN 0.379 nan 8.150 nan 0.000 0.442 61 V N -0.131 119.798 119.914 0.025 0.000 2.407 61 V HA -0.219 3.901 4.120 0.000 0.000 0.248 61 V C 2.824 178.943 176.094 0.040 0.000 1.055 61 V CA 2.299 64.616 62.300 0.029 0.000 1.049 61 V CB -0.814 31.022 31.823 0.021 0.000 0.662 61 V HN 0.680 nan 8.190 nan 0.000 0.455 62 S N 0.022 115.745 115.700 0.038 0.000 2.356 62 S HA -0.197 4.273 4.470 0.000 0.000 0.223 62 S C 2.157 176.811 174.600 0.090 0.000 1.032 62 S CA 1.709 59.941 58.200 0.052 0.000 1.005 62 S CB -0.344 62.875 63.200 0.031 0.000 0.867 62 S HN 0.611 nan 8.310 nan 0.000 0.449 63 A N 1.478 124.342 122.820 0.072 0.000 1.877 63 A HA -0.003 4.317 4.320 0.000 0.000 0.216 63 A C 2.169 179.850 177.584 0.163 0.000 1.186 63 A CA 1.618 53.721 52.037 0.111 0.000 0.620 63 A CB -0.853 18.184 19.000 0.060 0.000 0.822 63 A HN 0.635 nan 8.150 nan 0.000 0.443 64 I N -0.423 120.207 120.570 0.101 0.000 2.142 64 I HA -0.267 3.903 4.170 0.000 0.000 0.240 64 I C 2.409 178.571 176.117 0.075 0.000 1.078 64 I CA 1.275 62.623 61.300 0.081 0.000 1.343 64 I CB -0.380 37.651 38.000 0.051 0.000 1.046 64 I HN 0.288 nan 8.210 nan 0.000 0.405 65 L N 0.351 121.615 121.223 0.069 0.000 2.083 65 L HA -0.130 4.210 4.340 0.000 0.000 0.209 65 L C 2.666 179.569 176.870 0.055 0.000 1.083 65 L CA 1.460 56.330 54.840 0.050 0.000 0.752 65 L CB -1.083 41.003 42.059 0.045 0.000 0.899 65 L HN 0.331 nan 8.230 nan 0.000 0.433 66 G N 0.069 108.951 108.800 0.136 0.000 2.418 66 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 66 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 66 G C 1.633 176.463 174.900 -0.117 0.000 1.158 66 G CA 0.455 45.655 45.100 0.167 0.000 0.771 66 G HN 0.213 nan 8.290 nan 0.000 0.545 67 L N 0.091 121.348 121.223 0.057 0.000 2.083 67 L HA -0.004 4.336 4.340 0.000 0.000 0.209 67 L C 2.842 179.645 176.870 -0.112 0.000 1.083 67 L CA 0.624 55.421 54.840 -0.071 0.000 0.752 67 L CB -0.282 41.832 42.059 0.092 0.000 0.899 67 L HN 0.216 nan 8.230 nan 0.000 0.433 68 I N -0.325 120.214 120.570 -0.052 0.000 2.252 68 I HA -0.311 3.859 4.170 0.000 0.000 0.245 68 I C 2.380 178.450 176.117 -0.078 0.000 1.102 68 I CA 1.458 62.728 61.300 -0.049 0.000 1.385 68 I CB -0.187 37.802 38.000 -0.019 0.000 1.064 68 I HN 0.176 nan 8.210 nan 0.000 0.414 69 I N 0.166 120.678 120.570 -0.097 0.000 2.226 69 I HA -0.289 3.881 4.170 0.000 0.000 0.245 69 I C 2.510 178.531 176.117 -0.159 0.000 1.100 69 I CA 1.062 62.300 61.300 -0.105 0.000 1.374 69 I CB -0.235 37.711 38.000 -0.090 0.000 1.057 69 I HN 0.228 nan 8.210 nan 0.000 0.413 70 L N 0.594 121.650 121.223 -0.279 0.000 2.079 70 L HA -0.219 4.121 4.340 0.000 0.000 0.210 70 L C 2.249 179.012 176.870 -0.180 0.000 1.081 70 L CA 1.695 56.341 54.840 -0.324 0.000 0.752 70 L CB -0.538 41.184 42.059 -0.560 0.000 0.896 70 L HN 0.186 nan 8.230 nan 0.000 0.433 71 L N -0.569 120.572 121.223 -0.136 0.000 2.056 71 L HA 0.011 4.351 4.340 0.000 0.000 0.207 71 L C 2.313 179.148 176.870 -0.059 0.000 1.078 71 L CA 2.003 56.796 54.840 -0.079 0.000 0.749 71 L CB -1.305 40.720 42.059 -0.058 0.000 0.901 71 L HN 0.266 nan 8.230 nan 0.000 0.433 72 G N -0.046 108.717 108.800 -0.061 0.000 2.446 72 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 72 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 72 G C 1.599 176.477 174.900 -0.037 0.000 1.168 72 G CA 1.266 46.341 45.100 -0.042 0.000 0.771 72 G HN 0.479 nan 8.290 nan 0.000 0.551 73 I N 0.967 121.506 120.570 -0.052 0.000 2.142 73 I HA -0.223 3.947 4.170 0.000 0.000 0.240 73 I C 2.614 178.723 176.117 -0.014 0.000 1.078 73 I CA 1.569 62.848 61.300 -0.035 0.000 1.343 73 I CB -0.542 37.426 38.000 -0.054 0.000 1.046 73 I HN 0.205 nan 8.210 nan 0.000 0.405 74 N N 0.602 119.288 118.700 -0.024 0.000 2.069 74 N HA -0.207 4.533 4.740 0.000 0.000 0.191 74 N C 1.746 177.264 175.510 0.013 0.000 1.031 74 N CA 1.053 54.107 53.050 0.006 0.000 0.852 74 N CB -0.171 38.308 38.487 -0.012 0.000 1.018 74 N HN 0.104 nan 8.380 nan 0.000 0.423 75 L N 0.626 121.847 121.223 -0.003 0.000 2.017 75 L HA -0.057 4.283 4.340 0.000 0.000 0.208 75 L C 2.520 179.392 176.870 0.003 0.000 1.073 75 L CA 1.626 56.466 54.840 -0.000 0.000 0.745 75 L CB -1.323 40.731 42.059 -0.008 0.000 0.894 75 L HN 0.227 nan 8.230 nan 0.000 0.432 76 G N -0.900 107.900 108.800 -0.000 0.000 2.440 76 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 76 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 76 G C 1.661 176.566 174.900 0.008 0.000 1.154 76 G CA 0.988 46.089 45.100 0.002 0.000 0.767 76 G HN 0.323 nan 8.290 nan 0.000 0.552 77 L N 0.802 122.035 121.223 0.017 0.000 1.994 77 L HA -0.021 4.319 4.340 0.000 0.000 0.208 77 L C 2.971 179.851 176.870 0.018 0.000 1.071 77 L CA 1.507 56.361 54.840 0.024 0.000 0.745 77 L CB -0.649 41.442 42.059 0.053 0.000 0.892 77 L HN 0.087 nan 8.230 nan 0.000 0.431 78 V N 0.343 120.270 119.914 0.022 0.000 2.332 78 V HA -0.211 3.909 4.120 0.000 0.000 0.248 78 V C 1.889 177.987 176.094 0.007 0.000 1.055 78 V CA 1.109 63.419 62.300 0.016 0.000 1.038 78 V CB -1.521 30.313 31.823 0.019 0.000 0.651 78 V HN 0.570 nan 8.190 nan 0.000 0.450 79 A N 0.000 122.823 122.820 0.005 0.000 0.000 79 A HA 0.000 4.320 4.320 0.000 0.000 0.000 79 A CA 0.000 52.038 52.037 0.002 0.000 0.000 79 A CB 0.000 19.001 19.000 0.001 0.000 0.000 79 A HN 0.000 nan 8.150 nan 0.000 0.000