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 2ay0_1_C DATA FIRST_RESID 2 DATA SEQUENCE GTTTMGVMLD DATRERIKSA ATRIDRTPHW LIKQAIFSYL EQLE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.902 174.900 0.003 0.000 0.946 2 G CA 0.000 45.101 45.100 0.002 0.000 0.502 3 T N 1.156 115.711 114.554 0.001 0.000 2.956 3 T HA 0.635 4.986 4.350 0.000 0.000 0.312 3 T C -0.632 174.067 174.700 -0.003 0.000 1.151 3 T CA 0.210 62.310 62.100 0.001 0.000 1.024 3 T CB 2.055 70.922 68.868 -0.002 0.000 1.140 3 T HN 0.858 nan 8.240 nan 0.000 0.473 4 T N -0.683 113.869 114.554 -0.004 0.000 2.924 4 T HA 0.765 5.115 4.350 0.000 0.000 0.291 4 T C -0.648 174.044 174.700 -0.013 0.000 1.045 4 T CA -0.811 61.285 62.100 -0.007 0.000 1.015 4 T CB 1.823 70.689 68.868 -0.004 0.000 1.103 4 T HN 0.390 nan 8.240 nan 0.000 0.496 5 T N 2.610 117.155 114.554 -0.015 0.000 2.791 5 T HA 0.512 4.863 4.350 0.000 0.000 0.288 5 T C -0.300 174.390 174.700 -0.016 0.000 0.999 5 T CA -0.563 61.525 62.100 -0.021 0.000 0.952 5 T CB 0.696 69.549 68.868 -0.024 0.000 0.938 5 T HN 0.562 nan 8.240 nan 0.000 0.444 6 M N 2.271 121.860 119.600 -0.018 0.000 2.363 6 M HA 0.503 4.983 4.480 0.000 0.000 0.343 6 M C 0.824 177.115 176.300 -0.015 0.000 1.165 6 M CA -0.672 54.619 55.300 -0.016 0.000 1.046 6 M CB 1.441 34.030 32.600 -0.019 0.000 1.648 6 M HN 0.729 nan 8.290 nan 0.000 0.452 7 G N 1.715 110.508 108.800 -0.011 0.000 2.395 7 G HA2 0.534 4.494 3.960 0.000 0.000 0.283 7 G HA3 0.534 4.494 3.960 0.000 0.000 0.283 7 G C -0.985 173.908 174.900 -0.012 0.000 1.178 7 G CA -0.408 44.687 45.100 -0.007 0.000 0.837 7 G HN 0.540 nan 8.290 nan 0.000 0.518 8 V N 3.724 123.632 119.914 -0.009 0.000 2.444 8 V HA 0.329 4.449 4.120 0.000 0.000 0.294 8 V C 0.214 176.300 176.094 -0.013 0.000 1.022 8 V CA -0.576 61.714 62.300 -0.017 0.000 0.850 8 V CB 1.551 33.361 31.823 -0.022 0.000 0.992 8 V HN 0.754 nan 8.190 nan 0.000 0.426 9 M N 6.104 125.694 119.600 -0.017 0.000 2.146 9 M HA 0.508 4.988 4.480 0.000 0.000 0.352 9 M C -1.043 175.246 176.300 -0.018 0.000 1.343 9 M CA 0.089 55.380 55.300 -0.015 0.000 1.115 9 M CB 0.620 33.211 32.600 -0.014 0.000 1.657 9 M HN 0.445 nan 8.290 nan 0.000 0.471 10 L N 3.259 124.473 121.223 -0.015 0.000 2.381 10 L HA 0.409 4.749 4.340 0.000 0.000 0.274 10 L C -0.308 176.554 176.870 -0.014 0.000 0.988 10 L CA -1.158 53.672 54.840 -0.017 0.000 0.824 10 L CB 1.857 43.905 42.059 -0.018 0.000 1.263 10 L HN 0.638 nan 8.230 nan 0.000 0.410 11 D N 0.010 120.401 120.400 -0.014 0.000 2.384 11 D HA 0.026 4.666 4.640 0.000 0.000 0.244 11 D C 0.413 176.706 176.300 -0.012 0.000 1.251 11 D CA -0.352 53.641 54.000 -0.012 0.000 0.961 11 D CB 0.834 41.628 40.800 -0.011 0.000 1.116 11 D HN 0.379 nan 8.370 nan 0.000 0.484 12 D N -0.154 120.240 120.400 -0.010 0.000 2.123 12 D HA -0.141 4.500 4.640 0.000 0.000 0.196 12 D C 2.005 178.299 176.300 -0.010 0.000 0.992 12 D CA 2.274 56.268 54.000 -0.010 0.000 0.833 12 D CB -0.680 40.115 40.800 -0.008 0.000 0.954 12 D HN 0.553 nan 8.370 nan 0.000 0.455 13 A N 0.171 122.986 122.820 -0.009 0.000 1.902 13 A HA -0.175 4.145 4.320 0.000 0.000 0.217 13 A C 2.357 179.936 177.584 -0.010 0.000 1.181 13 A CA 2.229 54.261 52.037 -0.009 0.000 0.623 13 A CB -0.952 18.044 19.000 -0.007 0.000 0.818 13 A HN 0.244 nan 8.150 nan 0.000 0.443 14 T N -0.554 113.993 114.554 -0.012 0.000 2.746 14 T HA -0.132 4.218 4.350 0.000 0.000 0.267 14 T C 2.072 176.763 174.700 -0.014 0.000 1.039 14 T CA 1.476 63.568 62.100 -0.013 0.000 1.142 14 T CB -0.227 68.630 68.868 -0.017 0.000 0.866 14 T HN 0.477 nan 8.240 nan 0.000 0.444 15 R N 0.529 121.019 120.500 -0.016 0.000 2.081 15 R HA -0.100 4.240 4.340 0.000 0.000 0.235 15 R C 2.595 178.884 176.300 -0.018 0.000 1.131 15 R CA 1.340 57.428 56.100 -0.019 0.000 0.960 15 R CB -0.177 30.111 30.300 -0.020 0.000 0.856 15 R HN 0.255 nan 8.270 nan 0.000 0.436 16 E N 0.732 120.923 120.200 -0.014 0.000 2.072 16 E HA -0.144 4.207 4.350 0.000 0.000 0.191 16 E C 1.815 178.409 176.600 -0.010 0.000 0.985 16 E CA 1.433 57.826 56.400 -0.012 0.000 0.801 16 E CB 0.043 29.737 29.700 -0.010 0.000 0.750 16 E HN 0.155 nan 8.360 nan 0.000 0.452 17 R N -0.232 120.263 120.500 -0.008 0.000 2.081 17 R HA -0.063 4.277 4.340 0.000 0.000 0.235 17 R C 2.520 178.819 176.300 -0.001 0.000 1.131 17 R CA 1.603 57.701 56.100 -0.003 0.000 0.960 17 R CB -0.403 29.896 30.300 -0.002 0.000 0.856 17 R HN 0.277 nan 8.270 nan 0.000 0.436 18 I N 0.703 121.270 120.570 -0.004 0.000 2.226 18 I HA -0.297 3.874 4.170 0.000 0.000 0.245 18 I C 2.597 178.711 176.117 -0.005 0.000 1.100 18 I CA 1.271 62.571 61.300 -0.001 0.000 1.374 18 I CB -0.260 37.734 38.000 -0.009 0.000 1.057 18 I HN 0.153 nan 8.210 nan 0.000 0.413 19 K N 0.752 121.142 120.400 -0.015 0.000 2.057 19 K HA -0.163 4.157 4.320 0.000 0.000 0.207 19 K C 2.311 178.901 176.600 -0.016 0.000 1.049 19 K CA 1.738 58.013 56.287 -0.021 0.000 0.931 19 K CB 0.016 32.502 32.500 -0.024 0.000 0.714 19 K HN 0.135 nan 8.250 nan 0.000 0.440 20 S N 0.443 116.136 115.700 -0.011 0.000 2.356 20 S HA -0.153 4.317 4.470 0.000 0.000 0.223 20 S C 2.003 176.599 174.600 -0.007 0.000 1.032 20 S CA 1.320 59.515 58.200 -0.009 0.000 1.005 20 S CB -0.283 62.913 63.200 -0.006 0.000 0.867 20 S HN 0.537 nan 8.310 nan 0.000 0.449 21 A N 1.299 124.120 122.820 0.002 0.000 1.930 21 A HA 0.161 4.482 4.320 0.000 0.000 0.217 21 A C 2.316 179.903 177.584 0.005 0.000 1.175 21 A CA 1.646 53.690 52.037 0.011 0.000 0.627 21 A CB -0.975 18.042 19.000 0.028 0.000 0.815 21 A HN 0.510 nan 8.150 nan 0.000 0.443 22 A N -0.920 121.902 122.820 0.003 0.000 1.898 22 A HA -0.064 4.256 4.320 0.000 0.000 0.216 22 A C 2.289 179.842 177.584 -0.051 0.000 1.181 22 A CA 2.219 54.246 52.037 -0.017 0.000 0.620 22 A CB -1.259 17.737 19.000 -0.007 0.000 0.819 22 A HN 0.416 nan 8.150 nan 0.000 0.442 23 T N 0.368 114.899 114.554 -0.038 0.000 2.684 23 T HA -0.182 4.169 4.350 0.000 0.000 0.267 23 T C 2.268 176.940 174.700 -0.047 0.000 1.036 23 T CA 2.312 64.387 62.100 -0.042 0.000 1.148 23 T CB -0.390 68.460 68.868 -0.029 0.000 0.863 23 T HN 0.758 nan 8.240 nan 0.000 0.436 24 R N 2.032 122.510 120.500 -0.037 0.000 2.148 24 R HA 0.163 4.503 4.340 0.000 0.000 0.223 24 R C 2.314 178.582 176.300 -0.053 0.000 1.088 24 R CA 1.079 57.158 56.100 -0.035 0.000 0.985 24 R CB -1.698 28.590 30.300 -0.019 0.000 0.880 24 R HN 0.836 nan 8.270 nan 0.000 0.451 25 I N -2.146 118.379 120.570 -0.075 0.000 3.883 25 I HA 0.363 4.533 4.170 0.000 0.000 0.326 25 I C -0.729 175.272 176.117 -0.193 0.000 1.283 25 I CA -0.052 61.175 61.300 -0.122 0.000 1.161 25 I CB -0.265 37.658 38.000 -0.128 0.000 1.012 25 I HN 0.004 nan 8.210 nan 0.000 0.421 26 D N 2.179 122.485 120.400 -0.156 0.000 2.708 26 D HA -0.149 4.491 4.640 0.000 0.000 0.236 26 D C -0.104 176.040 176.300 -0.261 0.000 1.146 26 D CA 0.729 54.630 54.000 -0.166 0.000 0.662 26 D CB -0.660 40.056 40.800 -0.139 0.000 1.059 26 D HN 0.504 nan 8.370 nan 0.000 0.428 27 R N -0.742 119.581 120.500 -0.295 0.000 2.888 27 R HA 0.650 4.990 4.340 0.000 0.000 0.264 27 R C 0.578 176.793 176.300 -0.141 0.000 1.045 27 R CA -0.549 55.316 56.100 -0.392 0.000 0.962 27 R CB 0.827 30.585 30.300 -0.902 0.000 1.210 27 R HN 0.180 nan 8.270 nan 0.000 0.479 28 T N -1.784 112.756 114.554 -0.024 0.000 2.882 28 T HA 0.219 4.569 4.350 0.000 0.000 0.287 28 T C -1.776 172.981 174.700 0.095 0.000 1.014 28 T CA -1.399 60.728 62.100 0.045 0.000 1.049 28 T CB 1.028 69.956 68.868 0.099 0.000 1.001 28 T HN 0.144 nan 8.240 nan 0.000 0.525 29 P HA -0.180 nan 4.420 nan 0.000 0.216 29 P C 1.519 178.833 177.300 0.024 0.000 1.153 29 P CA 1.327 64.413 63.100 -0.024 0.000 0.858 29 P CB -0.092 31.527 31.700 -0.134 0.000 0.789 30 H N -2.659 116.463 119.070 0.086 0.000 2.319 30 H HA -0.167 4.389 4.556 0.001 0.000 0.299 30 H C 2.009 177.387 175.328 0.082 0.000 1.092 30 H CA 1.405 57.489 56.048 0.060 0.000 1.302 30 H CB -1.225 28.573 29.762 0.060 0.000 1.373 30 H HN 0.311 nan 8.280 nan 0.000 0.497 31 W N 1.406 122.766 121.300 0.100 0.000 2.335 31 W HA -0.185 4.476 4.660 0.002 0.000 0.311 31 W C 2.597 179.120 176.519 0.006 0.000 1.213 31 W CA 1.365 58.740 57.345 0.050 0.000 1.274 31 W CB -0.508 28.983 29.460 0.051 0.000 1.148 31 W HN 0.144 nan 8.180 nan 0.000 0.498 32 L N 0.410 121.908 121.223 0.459 0.000 2.046 32 L HA -0.197 4.143 4.340 0.000 0.000 0.208 32 L C 2.315 179.200 176.870 0.024 0.000 1.077 32 L CA 1.875 56.904 54.840 0.314 0.000 0.747 32 L CB -0.567 41.637 42.059 0.242 0.000 0.896 32 L HN 0.059 nan 8.230 nan 0.000 0.432 33 I N -0.359 120.205 120.570 -0.010 0.000 2.226 33 I HA -0.271 3.900 4.170 0.000 0.000 0.245 33 I C 2.405 178.375 176.117 -0.244 0.000 1.100 33 I CA 0.888 62.134 61.300 -0.090 0.000 1.374 33 I CB -0.359 37.619 38.000 -0.038 0.000 1.057 33 I HN 0.225 nan 8.210 nan 0.000 0.413 34 K N 0.341 120.528 120.400 -0.354 0.000 2.057 34 K HA -0.215 4.105 4.320 0.000 0.000 0.207 34 K C 2.017 178.048 176.600 -0.950 0.000 1.049 34 K CA 1.299 57.144 56.287 -0.736 0.000 0.931 34 K CB -0.597 31.489 32.500 -0.691 0.000 0.714 34 K HN 0.203 nan 8.250 nan 0.000 0.440 35 Q N 1.035 120.443 119.800 -0.654 0.000 2.061 35 Q HA -0.085 4.256 4.340 0.000 0.000 0.204 35 Q C 1.882 177.761 176.000 -0.202 0.000 0.984 35 Q CA 2.182 57.731 55.803 -0.423 0.000 0.846 35 Q CB -0.513 27.931 28.738 -0.489 0.000 0.902 35 Q HN 0.257 nan 8.270 nan 0.000 0.421 36 A N 0.159 122.878 122.820 -0.168 0.000 1.883 36 A HA -0.186 4.134 4.320 0.000 0.000 0.217 36 A C 2.201 179.745 177.584 -0.066 0.000 1.186 36 A CA 1.724 53.717 52.037 -0.073 0.000 0.624 36 A CB -0.836 18.123 19.000 -0.070 0.000 0.822 36 A HN 0.490 nan 8.150 nan 0.000 0.444 37 I N -1.583 118.868 120.570 -0.198 0.000 2.142 37 I HA -0.231 3.939 4.170 0.000 0.000 0.240 37 I C 2.300 178.433 176.117 0.027 0.000 1.078 37 I CA 1.319 62.535 61.300 -0.139 0.000 1.343 37 I CB -0.487 37.350 38.000 -0.271 0.000 1.046 37 I HN 0.283 nan 8.210 nan 0.000 0.405 38 F N 0.652 120.586 119.950 -0.025 0.000 2.095 38 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 38 F C 3.005 178.805 175.800 -0.000 0.000 1.104 38 F CA 1.528 59.510 58.000 -0.029 0.000 1.232 38 F CB -1.582 37.369 39.000 -0.081 0.000 0.987 38 F HN 0.045 nan 8.300 nan 0.000 0.475 39 S N -0.913 114.902 115.700 0.193 0.000 2.359 39 S HA -0.298 4.173 4.470 0.000 0.000 0.224 39 S C 2.138 176.813 174.600 0.125 0.000 1.035 39 S CA 1.313 59.589 58.200 0.127 0.000 1.018 39 S CB -0.789 62.471 63.200 0.101 0.000 0.876 39 S HN 0.403 nan 8.310 nan 0.000 0.448 40 Y N 1.650 121.966 120.300 0.027 0.000 2.181 40 Y HA 0.000 4.550 4.550 -0.000 0.000 0.288 40 Y C 2.023 177.938 175.900 0.026 0.000 1.146 40 Y CA 1.688 59.798 58.100 0.017 0.000 1.164 40 Y CB -0.343 38.117 38.460 0.001 0.000 0.982 40 Y HN 0.253 nan 8.280 nan 0.000 0.515 41 L N -0.343 120.972 121.223 0.153 0.000 2.083 41 L HA -0.220 4.121 4.340 0.000 0.000 0.209 41 L C 2.269 179.143 176.870 0.006 0.000 1.083 41 L CA 1.664 56.553 54.840 0.081 0.000 0.752 41 L CB -0.514 41.624 42.059 0.132 0.000 0.899 41 L HN 0.248 nan 8.230 nan 0.000 0.433 42 E N -0.242 119.969 120.200 0.017 0.000 2.077 42 E HA -0.265 4.085 4.350 0.000 0.000 0.193 42 E C 2.248 178.816 176.600 -0.053 0.000 0.989 42 E CA 1.121 57.514 56.400 -0.011 0.000 0.800 42 E CB -0.089 29.615 29.700 0.007 0.000 0.746 42 E HN 0.524 nan 8.360 nan 0.000 0.452 43 Q N 0.369 120.114 119.800 -0.092 0.000 2.124 43 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 43 Q C 2.258 178.150 176.000 -0.180 0.000 0.977 43 Q CA 0.999 56.715 55.803 -0.145 0.000 0.850 43 Q CB -0.052 28.560 28.738 -0.209 0.000 0.901 43 Q HN 0.312 nan 8.270 nan 0.000 0.429 44 L N 0.197 121.285 121.223 -0.224 0.000 2.201 44 L HA -0.088 4.253 4.340 0.000 0.000 0.212 44 L C 1.518 178.336 176.870 -0.087 0.000 1.105 44 L CA 0.713 55.450 54.840 -0.171 0.000 0.775 44 L CB -0.655 41.311 42.059 -0.155 0.000 0.913 44 L HN 0.239 nan 8.230 nan 0.000 0.440 45 E N 0.000 120.161 120.200 -0.065 0.000 0.000 45 E HA 0.000 4.350 4.350 0.000 0.000 0.000 45 E CA 0.000 56.375 56.400 -0.041 0.000 0.000 45 E CB 0.000 29.683 29.700 -0.028 0.000 0.000 45 E HN 0.000 nan 8.360 nan 0.000 0.000