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 1vpu_1_A DATA FIRST_RESID 37 DATA SEQUENCE LQIDRLIDRI TERAEDSGNE SEGDQEELSA LVERGHLAPW DVDDL 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 37 L HA 0.000 4.347 4.340 0.012 0.000 0.249 37 L C 0.000 176.880 176.870 0.016 0.000 1.165 37 L CA 0.000 54.847 54.840 0.013 0.000 0.813 37 L CB 0.000 42.065 42.059 0.009 0.000 0.961 38 Q N 1.382 121.192 119.800 0.017 0.000 3.179 38 Q HA -0.019 4.330 4.340 0.016 0.000 0.328 38 Q C -0.047 175.970 176.000 0.029 0.000 1.336 38 Q CA -0.090 55.724 55.803 0.019 0.000 0.939 38 Q CB -1.513 27.234 28.738 0.014 0.000 1.658 38 Q HN 0.371 8.651 8.270 0.016 0.000 0.486 39 I N 3.714 124.306 120.570 0.036 0.000 2.054 39 I HA -0.533 3.682 4.170 0.074 0.000 0.231 39 I C 1.023 177.176 176.117 0.059 0.000 1.052 39 I CA 2.527 63.863 61.300 0.061 0.000 1.320 39 I CB -0.917 37.120 38.000 0.062 0.000 1.063 39 I HN -0.156 7.998 8.210 0.030 0.074 0.393 40 D N -1.857 118.570 120.400 0.044 0.000 2.190 40 D HA -0.357 4.293 4.640 0.017 0.000 0.200 40 D C 2.655 178.953 176.300 -0.002 0.000 0.992 40 D CA 3.522 57.533 54.000 0.019 0.000 0.854 40 D CB -1.178 39.629 40.800 0.013 0.000 0.936 40 D HN 0.479 8.875 8.370 0.043 0.000 0.462 41 R N -2.204 118.300 120.500 0.005 0.000 2.096 41 R HA -0.200 4.481 4.340 -0.009 -0.346 0.235 41 R C 2.792 179.088 176.300 -0.006 0.000 1.127 41 R CA 3.027 59.125 56.100 -0.002 0.000 0.968 41 R CB -0.193 30.109 30.300 0.004 0.000 0.861 41 R HN 0.086 8.335 8.270 0.014 0.030 0.440 42 L N -0.542 120.685 121.223 0.007 0.000 2.102 42 L HA -0.088 4.252 4.340 0.000 0.000 0.202 42 L C 1.223 178.078 176.870 -0.024 0.000 1.076 42 L CA 3.486 58.330 54.840 0.007 0.000 0.761 42 L CB -0.216 41.866 42.059 0.038 0.000 0.921 42 L HN -0.429 7.718 8.230 0.021 0.096 0.444 43 I N 0.317 120.866 120.570 -0.034 0.000 2.145 43 I HA -0.699 3.322 4.170 -0.248 0.000 0.244 43 I C 2.181 178.188 176.117 -0.184 0.000 1.075 43 I CA 4.841 66.040 61.300 -0.169 0.000 1.332 43 I CB -0.580 37.329 38.000 -0.151 0.000 1.033 43 I HN 0.177 8.394 8.210 0.012 0.000 0.410 44 D N -2.120 118.213 120.400 -0.111 0.000 2.194 44 D HA -0.242 4.324 4.640 -0.123 0.000 0.204 44 D C 1.864 178.120 176.300 -0.073 0.000 0.964 44 D CA 2.944 56.886 54.000 -0.096 0.000 0.846 44 D CB 0.626 41.388 40.800 -0.063 0.000 0.962 44 D HN 0.014 8.234 8.370 -0.076 0.104 0.490 45 R N 0.408 120.876 120.500 -0.054 0.000 2.066 45 R HA -0.213 4.107 4.340 -0.033 0.000 0.232 45 R C 2.440 178.714 176.300 -0.043 0.000 1.131 45 R CA 2.930 59.007 56.100 -0.037 0.000 0.955 45 R CB -0.472 29.815 30.300 -0.021 0.000 0.851 45 R HN -0.716 7.427 8.270 -0.050 0.097 0.432 46 I N -2.222 118.316 120.570 -0.053 0.000 2.546 46 I HA -0.276 3.875 4.170 -0.032 0.000 0.255 46 I C 1.611 177.679 176.117 -0.082 0.000 1.163 46 I CA 2.757 64.026 61.300 -0.052 0.000 1.457 46 I CB -0.168 37.809 38.000 -0.038 0.000 1.092 46 I HN 0.708 8.764 8.210 -0.057 0.119 0.434 47 T N 1.090 115.571 114.554 -0.122 0.000 2.857 47 T HA -0.277 3.992 4.350 -0.135 0.000 0.266 47 T C 1.688 176.338 174.700 -0.083 0.000 1.048 47 T CA 3.505 65.526 62.100 -0.132 0.000 1.139 47 T CB -0.237 68.522 68.868 -0.182 0.000 0.874 47 T HN -0.460 7.607 8.240 -0.132 0.093 0.455 48 E N 0.720 120.880 120.200 -0.067 0.000 2.171 48 E HA -0.279 4.043 4.350 -0.046 0.000 0.197 48 E C 1.555 178.132 176.600 -0.037 0.000 0.997 48 E CA 3.085 59.458 56.400 -0.046 0.000 0.810 48 E CB -0.343 29.334 29.700 -0.037 0.000 0.738 48 E HN -0.367 7.951 8.360 -0.070 0.000 0.467 49 R N -2.487 117.991 120.500 -0.035 0.000 2.127 49 R HA -0.174 4.154 4.340 -0.020 0.000 0.238 49 R C 1.236 177.521 176.300 -0.025 0.000 1.134 49 R CA 1.643 57.728 56.100 -0.025 0.000 0.975 49 R CB -0.623 29.664 30.300 -0.020 0.000 0.865 49 R HN -0.274 7.952 8.270 -0.040 0.020 0.447 50 A N -2.284 120.515 122.820 -0.034 0.000 1.997 50 A HA -0.001 4.306 4.320 -0.022 0.000 0.212 50 A C -0.357 177.208 177.584 -0.032 0.000 1.178 50 A CA 0.247 52.265 52.037 -0.031 0.000 0.698 50 A CB 1.226 20.204 19.000 -0.037 0.000 0.842 50 A HN -0.217 7.780 8.150 -0.045 0.126 0.458 51 E N -3.994 116.182 120.200 -0.040 0.000 3.426 51 E HA -0.500 3.824 4.350 -0.044 0.000 0.291 51 E C 0.492 177.071 176.600 -0.036 0.000 0.898 51 E CA 1.868 58.245 56.400 -0.038 0.000 0.970 51 E CB -1.820 27.863 29.700 -0.028 0.000 1.489 51 E HN 0.146 8.296 8.360 -0.047 0.183 0.461 52 D N -0.167 120.210 120.400 -0.038 0.000 2.144 52 D HA -0.287 4.338 4.640 -0.025 0.000 0.199 52 D C 1.372 177.649 176.300 -0.039 0.000 0.984 52 D CA 2.852 56.833 54.000 -0.032 0.000 0.834 52 D CB -0.273 40.509 40.800 -0.029 0.000 0.955 52 D HN 0.178 8.447 8.370 -0.041 0.077 0.465 53 S N -1.010 114.656 115.700 -0.057 0.000 2.402 53 S HA -0.328 4.297 4.470 -0.061 -0.191 0.233 53 S C 1.822 176.392 174.600 -0.049 0.000 1.030 53 S CA 3.363 61.524 58.200 -0.065 0.000 1.003 53 S CB -0.305 62.835 63.200 -0.100 0.000 0.813 53 S HN 0.132 8.396 8.310 -0.066 0.006 0.477 54 G N -0.948 107.827 108.800 -0.043 0.000 2.469 54 G HA2 -0.261 3.679 3.960 -0.034 0.000 0.220 54 G HA3 -0.261 3.682 3.960 -0.029 0.000 0.220 54 G C 0.534 175.419 174.900 -0.025 0.000 1.136 54 G CA 1.928 47.009 45.100 -0.032 0.000 0.759 54 G HN -0.325 7.782 8.290 -0.045 0.156 0.562 55 N N -0.508 118.178 118.700 -0.023 0.000 2.420 55 N HA 0.009 4.739 4.740 -0.015 0.000 0.185 55 N C 0.321 175.821 175.510 -0.017 0.000 1.033 55 N CA 0.841 53.881 53.050 -0.017 0.000 0.879 55 N CB 1.816 40.294 38.487 -0.015 0.000 1.071 55 N HN -0.415 7.827 8.380 -0.026 0.122 0.437 56 E N 1.313 121.501 120.200 -0.020 0.000 2.059 56 E HA -0.072 4.271 4.350 -0.011 0.000 0.262 56 E C -0.293 176.295 176.600 -0.020 0.000 1.230 56 E CA 0.316 56.706 56.400 -0.017 0.000 0.951 56 E CB -1.627 28.062 29.700 -0.018 0.000 1.038 56 E HN -0.221 8.125 8.360 -0.023 0.000 0.425 57 S N 1.710 117.402 115.700 -0.013 0.000 2.524 57 S HA -0.548 3.918 4.470 -0.006 0.000 0.254 57 S C -0.185 174.405 174.600 -0.017 0.000 1.258 57 S CA 1.664 59.858 58.200 -0.012 0.000 1.448 57 S CB -0.126 63.067 63.200 -0.010 0.000 1.806 57 S HN 0.302 8.606 8.310 -0.010 0.000 0.630 58 E N -1.576 118.611 120.200 -0.022 0.000 3.498 58 E HA -0.474 3.999 4.350 -0.028 -0.140 0.395 58 E C 0.912 177.497 176.600 -0.025 0.000 1.577 58 E CA 1.699 58.085 56.400 -0.023 0.000 1.700 58 E CB -1.841 27.849 29.700 -0.016 0.000 1.647 58 E HN -0.537 7.612 8.360 -0.023 0.197 0.442 59 G N -0.560 108.228 108.800 -0.019 0.000 2.516 59 G HA2 -0.373 3.574 3.960 -0.022 0.000 0.221 59 G HA3 -0.373 3.698 3.960 -0.014 -0.120 0.221 59 G C 0.752 175.643 174.900 -0.016 0.000 1.107 59 G CA 1.340 46.429 45.100 -0.018 0.000 0.747 59 G HN 0.473 8.754 8.290 -0.016 0.000 0.567 60 D N 1.509 121.901 120.400 -0.013 0.000 2.190 60 D HA -0.382 4.257 4.640 -0.002 0.000 0.200 60 D C 1.663 177.956 176.300 -0.011 0.000 0.992 60 D CA 3.244 57.240 54.000 -0.006 0.000 0.854 60 D CB 0.179 40.978 40.800 -0.002 0.000 0.936 60 D HN -0.053 8.258 8.370 -0.013 0.051 0.462 61 Q N -3.804 115.979 119.800 -0.028 0.000 2.369 61 Q HA -0.293 4.024 4.340 -0.040 0.000 0.206 61 Q C 0.880 176.855 176.000 -0.042 0.000 0.963 61 Q CA 2.719 58.493 55.803 -0.049 0.000 0.894 61 Q CB 0.263 28.948 28.738 -0.088 0.000 0.965 61 Q HN -0.532 7.694 8.270 -0.032 0.025 0.475 62 E N -1.500 118.683 120.200 -0.029 0.000 2.228 62 E HA -0.053 4.283 4.350 -0.024 0.000 0.197 62 E C 1.099 177.695 176.600 -0.008 0.000 0.909 62 E CA 1.068 57.455 56.400 -0.021 0.000 0.911 62 E CB 0.953 30.639 29.700 -0.023 0.000 0.887 62 E HN -0.133 8.034 8.360 -0.026 0.177 0.481 63 E N -1.664 118.533 120.200 -0.006 0.000 2.076 63 E HA -0.182 4.169 4.350 0.001 0.000 0.190 63 E C 1.204 177.807 176.600 0.006 0.000 0.979 63 E CA 2.465 58.865 56.400 0.000 0.000 0.807 63 E CB 0.174 29.873 29.700 -0.001 0.000 0.761 63 E HN 0.118 8.472 8.360 -0.009 0.000 0.454 64 L N -1.016 120.212 121.223 0.008 0.000 2.496 64 L HA 0.095 4.445 4.340 0.016 0.000 0.189 64 L C 0.865 177.750 176.870 0.024 0.000 1.308 64 L CA 0.233 55.083 54.840 0.016 0.000 0.912 64 L CB 1.297 43.366 42.059 0.017 0.000 1.148 64 L HN -0.680 7.457 8.230 0.004 0.096 0.537 65 S N -2.534 113.183 115.700 0.030 0.000 3.650 65 S HA -0.440 4.064 4.470 0.056 0.000 0.800 65 S C 0.675 175.316 174.600 0.068 0.000 1.435 65 S CA 0.551 58.782 58.200 0.050 0.000 1.244 65 S CB 0.141 63.365 63.200 0.040 0.000 0.437 65 S HN -0.197 8.128 8.310 0.024 0.000 0.571 66 A N 3.367 126.248 122.820 0.102 0.000 1.344 66 A HA -0.374 4.000 4.320 0.090 0.000 0.222 66 A C 0.536 178.163 177.584 0.071 0.000 0.364 66 A CA 2.462 54.548 52.037 0.082 0.000 1.096 66 A CB -2.074 16.960 19.000 0.056 0.000 1.468 66 A HN 0.509 8.743 8.150 0.140 0.000 0.722 67 L N -2.260 118.998 121.223 0.057 0.000 2.079 67 L HA -0.256 4.112 4.340 0.047 0.000 0.210 67 L C 1.364 178.274 176.870 0.066 0.000 1.081 67 L CA 1.782 56.653 54.840 0.051 0.000 0.752 67 L CB -0.056 42.026 42.059 0.038 0.000 0.896 67 L HN -0.202 7.997 8.230 0.051 0.061 0.433 68 V N -0.811 119.147 119.914 0.074 0.000 1.935 68 V HA -0.200 3.960 4.120 0.067 0.000 0.262 68 V C -0.421 175.752 176.094 0.131 0.000 1.726 68 V CA -0.535 61.814 62.300 0.081 0.000 1.656 68 V CB -2.624 29.239 31.823 0.065 0.000 1.532 68 V HN -0.438 7.777 8.190 0.069 0.017 0.509 69 E N 0.756 121.044 120.200 0.147 0.000 2.401 69 E HA -0.290 4.299 4.350 0.398 0.000 0.199 69 E C 0.438 177.154 176.600 0.192 0.000 1.023 69 E CA 0.011 56.567 56.400 0.260 0.000 0.859 69 E CB -0.496 29.336 29.700 0.221 0.000 0.780 69 E HN -0.363 7.987 8.360 0.111 0.077 0.523 70 R N 2.032 122.594 120.500 0.103 0.000 2.770 70 R HA -0.282 4.067 4.340 0.014 0.000 0.361 70 R C 0.867 177.195 176.300 0.046 0.000 0.860 70 R CA 0.664 56.792 56.100 0.046 0.000 1.071 70 R CB -0.669 29.656 30.300 0.041 0.000 0.907 70 R HN -0.201 8.059 8.270 0.096 0.068 0.403 71 G N 5.642 114.423 108.800 -0.032 0.000 2.269 71 G HA2 -0.461 3.429 3.960 -0.116 0.000 0.277 71 G HA3 -0.461 3.504 3.960 0.008 0.000 0.277 71 G C -0.282 174.680 174.900 0.103 0.000 1.008 71 G CA 0.546 45.627 45.100 -0.032 0.000 0.774 71 G HN 0.758 8.999 8.290 -0.081 0.000 0.511 72 H N -5.205 113.952 119.070 0.145 0.000 2.655 72 H HA -0.530 4.189 4.556 0.272 0.000 0.313 72 H C -0.106 175.409 175.328 0.312 0.000 1.141 72 H CA -0.569 55.652 56.048 0.288 0.000 1.138 72 H CB -2.272 27.673 29.762 0.305 0.000 1.446 72 H HN 0.157 8.356 8.280 0.138 0.164 0.415 73 L N -6.373 114.997 121.223 0.245 0.000 2.745 73 L HA -0.334 4.181 4.340 0.058 -0.140 0.273 73 L C -1.620 175.219 176.870 -0.052 0.000 1.156 73 L CA 1.066 55.953 54.840 0.078 0.000 0.982 73 L CB -1.708 40.377 42.059 0.043 0.000 1.295 73 L HN -0.831 7.514 8.230 0.212 0.012 0.483 74 A N 4.302 126.951 122.820 -0.284 0.000 2.457 74 A HA 0.455 4.496 4.320 -0.466 0.000 0.305 74 A C -2.490 174.620 177.584 -0.789 0.000 1.110 74 A CA -0.264 51.350 52.037 -0.706 0.000 0.616 74 A CB 0.674 18.895 19.000 -1.298 0.000 1.371 74 A HN 0.546 8.956 8.150 -0.217 -0.390 0.525 75 P HA -0.066 4.172 4.420 -0.303 0.000 0.216 75 P C 0.858 177.982 177.300 -0.294 0.000 1.150 75 P CA 1.929 64.747 63.100 -0.470 0.000 0.837 75 P CB 0.443 31.930 31.700 -0.356 0.000 0.786 76 W N -3.739 117.568 121.300 0.012 0.000 2.325 76 W HA -0.290 4.377 4.660 0.012 0.000 0.299 76 W C 0.606 177.140 176.519 0.025 0.000 1.215 76 W CA 2.193 59.549 57.345 0.018 0.000 1.244 76 W CB -1.410 28.062 29.460 0.021 0.000 1.140 76 W HN 0.034 7.423 8.180 -1.291 0.016 0.523 77 D N -2.085 118.392 120.400 0.129 0.000 2.338 77 D HA -0.072 4.651 4.640 0.138 0.000 0.224 77 D C 2.285 178.598 176.300 0.022 0.000 0.967 77 D CA 0.941 55.006 54.000 0.107 0.000 0.896 77 D CB 0.580 41.455 40.800 0.126 0.000 1.028 77 D HN -0.819 7.497 8.370 -0.071 0.011 0.493 78 V N 0.413 120.299 119.914 -0.046 0.000 2.392 78 V HA -0.395 3.707 4.120 -0.030 0.000 0.249 78 V C 0.915 176.993 176.094 -0.028 0.000 1.059 78 V CA 2.635 64.905 62.300 -0.049 0.000 1.051 78 V CB -0.756 31.011 31.823 -0.093 0.000 0.658 78 V HN -0.211 7.915 8.190 -0.107 0.000 0.455 79 D N -1.498 118.889 120.400 -0.021 0.000 2.182 79 D HA -0.231 4.402 4.640 -0.011 0.000 0.201 79 D C 0.348 176.657 176.300 0.015 0.000 0.986 79 D CA 2.365 56.365 54.000 -0.000 0.000 0.847 79 D CB 0.616 41.427 40.800 0.019 0.000 0.942 79 D HN -0.192 8.041 8.370 -0.034 0.117 0.467 80 D N 0.850 121.266 120.400 0.027 0.000 2.600 80 D HA 0.029 4.685 4.640 0.027 0.000 0.226 80 D C -0.878 175.433 176.300 0.017 0.000 1.119 80 D CA 1.083 55.100 54.000 0.028 0.000 1.051 80 D CB -0.852 39.972 40.800 0.042 0.000 1.106 80 D HN -0.455 7.819 8.370 0.035 0.117 0.491 81 L N 0.000 121.229 121.223 0.010 0.000 2.949 81 L HA 0.000 4.344 4.340 0.007 0.000 0.249 81 L CA 0.000 54.843 54.840 0.005 0.000 0.813 81 L CB 0.000 42.058 42.059 -0.001 0.000 0.961 81 L HN 0.000 8.188 8.230 0.009 0.048 0.502