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 2ro3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKSIGVVRKV DELGRIVMPI ELRRALDIAI KDSIEFFVDG DKIILKKYKP DATA SEQUENCE HGVC 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 1 M HA 0.000 4.478 4.480 -0.003 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 K N 3.239 123.637 120.400 -0.003 0.000 2.720 2 K HA 0.306 4.625 4.320 -0.002 0.000 0.281 2 K C 0.347 176.946 176.600 -0.001 0.000 1.019 2 K CA -0.829 55.457 56.287 -0.002 0.000 1.088 2 K CB 1.405 33.904 32.500 -0.003 0.000 1.449 2 K HN -0.141 8.143 8.250 -0.003 -0.036 0.542 3 S N -0.386 115.314 115.700 -0.000 0.000 2.374 3 S HA -0.266 4.205 4.470 0.001 0.000 0.227 3 S C 0.887 175.488 174.600 0.001 0.000 1.037 3 S CA 2.643 60.844 58.200 0.001 0.000 1.024 3 S CB -0.292 62.908 63.200 0.001 0.000 0.861 3 S HN 0.179 8.488 8.310 -0.001 0.000 0.456 4 I N -1.462 119.109 120.570 0.001 0.000 2.703 4 I HA -0.063 4.108 4.170 0.002 0.000 0.259 4 I C -0.048 176.068 176.117 -0.001 0.000 1.151 4 I CA -0.063 61.237 61.300 0.001 0.000 1.470 4 I CB 0.505 38.505 38.000 0.000 0.000 1.112 4 I HN -0.214 7.996 8.210 -0.000 0.000 0.437 5 G N 0.587 109.386 108.800 -0.002 0.000 2.249 5 G HA2 -0.140 3.850 3.960 -0.003 0.000 0.273 5 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.273 5 G C -0.997 173.901 174.900 -0.004 0.000 1.036 5 G CA 0.311 45.409 45.100 -0.003 0.000 0.824 5 G HN -0.183 8.042 8.290 -0.002 0.064 0.504 6 V N -5.217 114.694 119.914 -0.005 0.000 2.680 6 V HA 0.376 4.493 4.120 -0.006 0.000 0.309 6 V C -1.424 174.664 176.094 -0.010 0.000 1.052 6 V CA -1.497 60.799 62.300 -0.006 0.000 0.908 6 V CB 2.030 33.849 31.823 -0.006 0.000 1.001 6 V HN -0.729 7.442 8.190 -0.005 0.016 0.431 7 V N 3.473 123.380 119.914 -0.010 0.000 2.680 7 V HA 0.247 4.357 4.120 -0.017 0.000 0.309 7 V C -0.863 175.222 176.094 -0.015 0.000 1.052 7 V CA -0.742 61.550 62.300 -0.014 0.000 0.908 7 V CB 1.461 33.277 31.823 -0.012 0.000 1.001 7 V HN 0.068 8.253 8.190 -0.009 0.000 0.431 8 R N 4.081 124.569 120.500 -0.020 0.000 2.740 8 R HA 0.255 4.585 4.340 -0.016 0.000 0.282 8 R C -1.024 175.263 176.300 -0.021 0.000 0.969 8 R CA -1.064 55.024 56.100 -0.020 0.000 0.918 8 R CB 1.684 31.968 30.300 -0.026 0.000 1.175 8 R HN 0.181 8.437 8.270 -0.023 0.000 0.464 9 K N 1.872 122.262 120.400 -0.017 0.000 2.213 9 K HA 0.153 4.462 4.320 -0.018 0.000 0.270 9 K C 0.070 176.660 176.600 -0.018 0.000 1.002 9 K CA -1.266 55.011 56.287 -0.017 0.000 0.868 9 K CB 0.362 32.855 32.500 -0.012 0.000 1.093 9 K HN 0.242 8.483 8.250 -0.015 0.000 0.454 10 V N 5.044 124.946 119.914 -0.021 0.000 2.814 10 V HA -0.333 3.883 4.120 -0.027 -0.112 0.307 10 V C 0.508 176.592 176.094 -0.015 0.000 1.089 10 V CA 1.045 63.331 62.300 -0.022 0.000 1.212 10 V CB 0.563 32.371 31.823 -0.024 0.000 0.912 10 V HN 0.354 8.532 8.190 -0.021 0.000 0.497 11 D N 7.105 127.496 120.400 -0.014 0.000 2.087 11 D HA -0.277 4.358 4.640 -0.008 0.000 0.192 11 D C 0.294 176.590 176.300 -0.008 0.000 0.993 11 D CA 2.525 56.520 54.000 -0.009 0.000 0.828 11 D CB 0.969 41.765 40.800 -0.007 0.000 0.968 11 D HN 0.589 8.840 8.370 -0.017 0.109 0.448 12 E N -4.659 115.536 120.200 -0.008 0.000 1.555 12 E HA -0.090 4.256 4.350 -0.007 0.000 0.232 12 E C 0.150 176.746 176.600 -0.006 0.000 1.063 12 E CA 0.476 56.873 56.400 -0.007 0.000 1.393 12 E CB -0.007 29.691 29.700 -0.004 0.000 4.318 12 E HN -0.114 8.240 8.360 -0.010 0.000 0.821 13 L N 0.307 121.527 121.223 -0.004 0.000 2.291 13 L HA -0.057 4.283 4.340 -0.001 0.000 0.214 13 L C 0.742 177.609 176.870 -0.005 0.000 1.120 13 L CA 1.632 56.471 54.840 -0.002 0.000 0.799 13 L CB 0.698 42.759 42.059 0.002 0.000 0.925 13 L HN -0.330 8.109 8.230 -0.004 -0.211 0.446 14 G N -5.573 103.220 108.800 -0.012 0.000 2.227 14 G HA2 -0.294 3.648 3.960 -0.029 0.000 0.168 14 G HA3 -0.294 3.653 3.960 -0.022 0.000 0.168 14 G C -0.686 174.195 174.900 -0.032 0.000 1.006 14 G CA -0.644 44.441 45.100 -0.024 0.000 0.684 14 G HN -0.099 8.212 8.290 -0.012 -0.028 0.489 15 R N 0.999 121.489 120.500 -0.018 0.000 2.401 15 R HA 0.111 4.441 4.340 -0.017 0.000 0.299 15 R C -1.050 175.235 176.300 -0.024 0.000 1.064 15 R CA 0.421 56.512 56.100 -0.015 0.000 1.000 15 R CB 0.323 30.622 30.300 -0.001 0.000 0.973 15 R HN -0.054 8.210 8.270 -0.011 0.000 0.438 16 I N -1.050 119.500 120.570 -0.033 0.000 3.466 16 I HA 0.304 4.460 4.170 -0.024 0.000 0.311 16 I C -1.724 174.379 176.117 -0.023 0.000 1.155 16 I CA -2.048 59.232 61.300 -0.033 0.000 0.959 16 I CB 3.600 41.570 38.000 -0.050 0.000 1.332 16 I HN 0.259 8.446 8.210 -0.038 0.000 0.483 17 V N 3.462 123.364 119.914 -0.019 0.000 2.334 17 V HA 0.311 4.429 4.120 -0.003 0.000 0.281 17 V C -1.472 174.616 176.094 -0.010 0.000 1.016 17 V CA -1.377 60.918 62.300 -0.009 0.000 0.832 17 V CB 1.040 32.861 31.823 -0.005 0.000 0.999 17 V HN 0.218 8.394 8.190 -0.023 0.000 0.439 18 M N 8.874 128.472 119.600 -0.003 0.000 2.250 18 M HA 0.384 4.859 4.480 -0.008 0.000 0.344 18 M C -1.569 174.736 176.300 0.008 0.000 1.150 18 M CA -4.091 51.210 55.300 0.001 0.000 1.147 18 M CB -2.145 30.463 32.600 0.014 0.000 1.498 18 M HN 0.220 8.512 8.290 0.003 0.000 0.461 19 P HA 0.366 4.790 4.420 0.007 0.000 0.280 19 P C 0.455 177.763 177.300 0.013 0.000 1.272 19 P CA -1.536 61.569 63.100 0.008 0.000 0.819 19 P CB 1.226 32.929 31.700 0.005 0.000 1.122 20 I N 1.136 121.713 120.570 0.011 0.000 2.248 20 I HA -0.489 3.690 4.170 0.015 0.000 0.248 20 I C 0.899 177.024 176.117 0.014 0.000 1.107 20 I CA 2.347 63.655 61.300 0.013 0.000 1.373 20 I CB 0.048 38.054 38.000 0.010 0.000 1.055 20 I HN 0.444 8.659 8.210 0.009 0.000 0.418 21 E N -2.135 118.072 120.200 0.012 0.000 2.097 21 E HA -0.333 4.024 4.350 0.012 0.000 0.196 21 E C 2.538 179.148 176.600 0.016 0.000 1.000 21 E CA 3.435 59.843 56.400 0.012 0.000 0.804 21 E CB -1.206 28.500 29.700 0.009 0.000 0.740 21 E HN 0.577 8.925 8.360 0.010 0.017 0.454 22 L N -0.707 120.528 121.223 0.019 0.000 2.056 22 L HA -0.265 4.089 4.340 0.024 0.000 0.207 22 L C 1.750 178.638 176.870 0.030 0.000 1.078 22 L CA 3.210 58.065 54.840 0.025 0.000 0.749 22 L CB -0.076 42.000 42.059 0.029 0.000 0.901 22 L HN -0.187 7.915 8.230 0.016 0.138 0.433 23 R N -1.245 119.272 120.500 0.028 0.000 2.073 23 R HA -0.370 3.990 4.340 0.035 0.000 0.234 23 R C 2.820 179.135 176.300 0.026 0.000 1.134 23 R CA 3.841 59.959 56.100 0.029 0.000 0.952 23 R CB -0.360 29.955 30.300 0.025 0.000 0.850 23 R HN -0.522 7.685 8.270 0.024 0.077 0.433 24 R N -0.838 119.675 120.500 0.022 0.000 2.070 24 R HA -0.319 4.032 4.340 0.019 0.000 0.233 24 R C 2.047 178.360 176.300 0.022 0.000 1.137 24 R CA 2.874 58.985 56.100 0.019 0.000 0.945 24 R CB -0.308 30.001 30.300 0.016 0.000 0.845 24 R HN 0.300 8.469 8.270 0.020 0.113 0.430 25 A N -1.745 121.088 122.820 0.022 0.000 1.917 25 A HA -0.178 4.155 4.320 0.022 0.000 0.219 25 A C 0.851 178.453 177.584 0.031 0.000 1.182 25 A CA 2.316 54.367 52.037 0.024 0.000 0.633 25 A CB -0.000 19.013 19.000 0.022 0.000 0.819 25 A HN -0.021 8.028 8.150 0.021 0.113 0.448 26 L N -3.412 117.831 121.223 0.033 0.000 2.378 26 L HA -0.084 4.282 4.340 0.044 0.000 0.195 26 L C 0.427 177.322 176.870 0.041 0.000 1.287 26 L CA 0.600 55.464 54.840 0.040 0.000 1.364 26 L CB 0.704 42.788 42.059 0.042 0.000 1.310 26 L HN -0.444 7.790 8.230 0.031 0.016 0.732 27 D N -3.294 117.131 120.400 0.040 0.000 4.610 27 D HA 0.007 4.667 4.640 0.033 0.000 0.202 27 D C -1.954 174.369 176.300 0.039 0.000 1.379 27 D CA 0.026 54.049 54.000 0.039 0.000 0.941 27 D CB -0.078 40.748 40.800 0.044 0.000 1.336 27 D HN -0.068 8.327 8.370 0.041 0.000 0.931 28 I N -0.161 120.431 120.570 0.036 0.000 2.412 28 I HA 0.197 4.390 4.170 0.039 0.000 0.296 28 I C -1.504 174.630 176.117 0.029 0.000 0.987 28 I CA -1.252 60.069 61.300 0.036 0.000 1.180 28 I CB 1.420 39.444 38.000 0.040 0.000 1.340 28 I HN -0.542 7.584 8.210 0.034 0.104 0.455 29 A N 7.563 130.399 122.820 0.026 0.000 1.989 29 A HA 0.247 4.579 4.320 0.020 0.000 0.201 29 A C -0.279 177.316 177.584 0.019 0.000 1.720 29 A CA 1.381 53.430 52.037 0.021 0.000 0.956 29 A CB 1.990 21.002 19.000 0.019 0.000 1.094 29 A HN 0.154 8.448 8.150 0.028 -0.127 0.561 30 I N -5.792 114.790 120.570 0.019 0.000 5.221 30 I HA 0.099 4.279 4.170 0.017 0.000 0.332 30 I C -0.826 175.302 176.117 0.017 0.000 1.170 30 I CA 0.931 62.241 61.300 0.017 0.000 1.501 30 I CB 1.055 39.062 38.000 0.013 0.000 1.706 30 I HN -0.073 8.149 8.210 0.021 0.000 0.564 31 K N -0.427 119.983 120.400 0.017 0.000 2.493 31 K HA 0.076 4.406 4.320 0.017 0.000 0.201 31 K C -0.399 176.211 176.600 0.017 0.000 1.355 31 K CA -0.081 56.214 56.287 0.014 0.000 0.953 31 K CB 1.692 34.196 32.500 0.006 0.000 1.316 31 K HN -0.179 8.081 8.250 0.017 0.000 0.522 32 D N -0.724 119.689 120.400 0.020 0.000 3.945 32 D HA -0.291 4.368 4.640 0.031 0.000 0.166 32 D C -0.827 175.488 176.300 0.026 0.000 0.775 32 D CA 1.690 55.708 54.000 0.030 0.000 0.954 32 D CB -0.871 39.953 40.800 0.040 0.000 0.433 32 D HN -0.285 8.096 8.370 0.019 0.000 0.385 33 S N -0.309 115.415 115.700 0.039 0.000 2.523 33 S HA -0.013 4.450 4.470 -0.011 0.000 0.335 33 S C -2.102 172.534 174.600 0.059 0.000 0.817 33 S CA 0.509 58.728 58.200 0.032 0.000 0.800 33 S CB 1.722 64.963 63.200 0.068 0.000 1.106 33 S HN 0.017 8.356 8.310 0.048 0.000 0.490 34 I N 4.201 124.788 120.570 0.028 0.000 2.447 34 I HA 0.792 5.257 4.170 0.068 -0.254 0.287 34 I C -1.129 174.851 176.117 -0.228 0.000 1.023 34 I CA -1.290 60.038 61.300 0.046 0.000 1.083 34 I CB 2.615 40.753 38.000 0.231 0.000 1.245 34 I HN 0.294 8.502 8.210 -0.003 0.000 0.434 35 E N 7.020 127.102 120.200 -0.197 0.000 2.183 35 E HA 0.390 4.211 4.350 -0.881 0.000 0.271 35 E C -1.739 174.717 176.600 -0.240 0.000 0.919 35 E CA -2.211 53.942 56.400 -0.413 0.000 0.781 35 E CB 3.389 33.050 29.700 -0.064 0.000 1.140 35 E HN 0.787 9.020 8.360 -0.029 0.109 0.402 36 F N 1.863 121.857 119.950 0.073 0.000 2.507 36 F HA 1.013 5.830 4.527 0.090 -0.236 0.327 36 F C -0.156 175.713 175.800 0.114 0.000 1.068 36 F CA -3.435 54.614 58.000 0.082 0.000 0.965 36 F CB 2.152 41.183 39.000 0.051 0.000 1.192 36 F HN 0.189 8.005 8.300 -0.805 0.000 0.476 37 F N 1.419 121.478 119.950 0.182 0.000 2.507 37 F HA 0.347 4.923 4.527 0.083 0.000 0.327 37 F C -2.161 173.693 175.800 0.091 0.000 1.068 37 F CA -1.088 56.970 58.000 0.097 0.000 0.965 37 F CB 3.777 42.807 39.000 0.051 0.000 1.192 37 F HN 0.682 9.113 8.300 0.440 0.133 0.476 38 V N 5.131 125.034 119.914 -0.019 0.000 2.525 38 V HA 0.563 4.990 4.120 0.191 -0.192 0.299 38 V C -2.190 173.998 176.094 0.156 0.000 1.034 38 V CA -1.726 60.630 62.300 0.093 0.000 0.863 38 V CB 2.723 34.542 31.823 -0.007 0.000 0.999 38 V HN 0.245 8.044 8.190 -0.652 0.000 0.423 39 D N 8.576 129.134 120.400 0.263 0.000 2.462 39 D HA 0.239 5.056 4.640 0.295 0.000 0.249 39 D C 0.293 176.667 176.300 0.124 0.000 1.117 39 D CA -1.572 52.581 54.000 0.256 0.000 0.900 39 D CB 0.588 41.542 40.800 0.257 0.000 1.039 39 D HN 0.618 8.992 8.370 0.216 0.126 0.516 40 G N 6.503 115.354 108.800 0.085 0.000 4.230 40 G HA2 -0.478 3.505 3.960 0.039 0.000 0.340 40 G HA3 -0.478 3.512 3.960 0.050 0.000 0.340 40 G C -0.175 174.747 174.900 0.038 0.000 1.315 40 G CA 1.977 47.107 45.100 0.051 0.000 1.033 40 G HN 0.363 8.702 8.290 0.083 0.000 0.741 41 D N 3.069 123.492 120.400 0.038 0.000 2.650 41 D HA 0.152 4.804 4.640 0.021 0.000 0.265 41 D C -1.421 174.897 176.300 0.029 0.000 1.339 41 D CA -0.661 53.354 54.000 0.026 0.000 0.816 41 D CB 0.969 41.779 40.800 0.018 0.000 1.091 41 D HN -0.009 8.370 8.370 0.044 0.018 0.483 42 K N -0.294 120.135 120.400 0.049 0.000 2.443 42 K HA 0.270 4.609 4.320 0.032 0.000 0.251 42 K C -2.265 174.383 176.600 0.080 0.000 0.972 42 K CA -1.334 54.985 56.287 0.053 0.000 0.833 42 K CB 3.692 36.226 32.500 0.056 0.000 1.317 42 K HN -0.305 7.799 8.250 0.063 0.184 0.441 43 I N 2.015 122.624 120.570 0.065 0.000 2.646 43 I HA 0.821 5.267 4.170 0.141 -0.192 0.299 43 I C -0.606 175.574 176.117 0.106 0.000 1.036 43 I CA -1.591 59.762 61.300 0.088 0.000 1.074 43 I CB 3.081 41.087 38.000 0.009 0.000 1.258 43 I HN 0.188 8.422 8.210 0.039 0.000 0.430 44 I N 4.477 125.156 120.570 0.183 0.000 2.608 44 I HA 0.277 4.498 4.170 0.085 0.000 0.295 44 I C -1.713 174.528 176.117 0.207 0.000 1.049 44 I CA -1.291 60.100 61.300 0.152 0.000 1.063 44 I CB 3.156 41.235 38.000 0.131 0.000 1.248 44 I HN 0.920 9.177 8.210 0.254 0.106 0.424 45 L N 5.298 126.609 121.223 0.147 0.000 2.381 45 L HA 0.596 5.309 4.340 0.343 -0.168 0.268 45 L C -1.111 175.809 176.870 0.083 0.000 0.997 45 L CA -1.119 53.847 54.840 0.210 0.000 0.818 45 L CB 3.292 45.480 42.059 0.215 0.000 1.310 45 L HN 0.270 8.550 8.230 0.083 0.000 0.416 46 K N 1.140 121.577 120.400 0.061 0.000 2.512 46 K HA 0.303 4.588 4.320 -0.059 0.000 0.263 46 K C -1.879 174.726 176.600 0.008 0.000 0.966 46 K CA -2.359 53.901 56.287 -0.044 0.000 0.851 46 K CB 3.510 35.896 32.500 -0.190 0.000 1.395 46 K HN 0.693 9.011 8.250 0.113 0.000 0.440 47 K N 2.537 122.942 120.400 0.008 0.000 2.298 47 K HA 0.192 4.858 4.320 0.076 -0.301 0.280 47 K C 0.410 177.049 176.600 0.066 0.000 1.032 47 K CA -0.291 56.029 56.287 0.056 0.000 0.958 47 K CB 0.007 32.544 32.500 0.062 0.000 0.978 47 K HN 0.293 8.534 8.250 -0.014 0.000 0.472 48 Y N 7.419 127.709 120.300 -0.017 0.000 2.133 48 Y HA -0.388 4.144 4.550 -0.031 0.000 0.287 48 Y C 1.473 177.381 175.900 0.012 0.000 1.134 48 Y CA 4.634 62.723 58.100 -0.019 0.000 1.133 48 Y CB 0.685 39.123 38.460 -0.035 0.000 0.987 48 Y HN -0.144 8.166 8.280 0.207 0.094 0.502 49 K N -0.890 119.611 120.400 0.167 0.000 2.001 49 K HA -0.226 4.161 4.320 0.111 0.000 0.214 49 K C -1.589 175.019 176.600 0.014 0.000 1.050 49 K CA 1.807 58.150 56.287 0.093 0.000 0.934 49 K CB -2.126 30.438 32.500 0.108 0.000 0.718 49 K HN 0.307 8.698 8.250 0.235 0.000 0.443 50 P HA 0.039 4.483 4.420 0.041 0.000 0.270 50 P C -0.196 177.186 177.300 0.137 0.000 1.223 50 P CA 0.193 63.340 63.100 0.079 0.000 0.785 50 P CB 0.233 32.011 31.700 0.131 0.000 0.923 51 H N -1.327 117.702 119.070 -0.068 0.000 4.905 51 H HA -0.524 3.996 4.556 -0.061 0.000 0.065 51 H C 1.482 176.741 175.328 -0.114 0.000 0.584 51 H CA 2.489 58.488 56.048 -0.081 0.000 0.984 51 H CB -0.721 28.993 29.762 -0.081 0.000 0.446 51 H HN 0.576 8.854 8.280 -0.003 0.000 0.786 52 G N 0.454 109.221 108.800 -0.055 0.000 4.754 52 G HA2 -0.503 3.276 3.960 -0.302 0.000 0.222 52 G HA3 -0.503 3.393 3.960 -0.106 0.000 0.222 52 G C -0.417 174.385 174.900 -0.163 0.000 1.377 52 G CA 0.775 45.774 45.100 -0.169 0.000 0.942 52 G HN 0.319 8.479 8.290 -0.067 0.090 0.671 53 V N 2.884 122.762 119.914 -0.059 0.000 3.178 53 V HA -0.119 3.979 4.120 -0.036 0.000 0.306 53 V C 0.574 176.660 176.094 -0.014 0.000 1.107 53 V CA -0.624 61.660 62.300 -0.026 0.000 1.195 53 V CB 0.581 32.407 31.823 0.005 0.000 0.993 53 V HN -0.130 7.977 8.190 -0.035 0.063 0.493 54 C N 0.000 119.307 119.300 0.011 0.000 2.653 54 C HA 0.000 4.478 4.460 0.029 0.000 0.325 54 C CA 0.000 59.047 59.018 0.049 0.000 1.963 54 C CB 0.000 27.799 27.740 0.099 0.000 2.134 54 C HN 0.000 8.239 8.230 0.015 0.000 0.568