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 1e0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSITYRVRKG DSLSSIAKRH GVNIKDVMRW NSDTANLQPG DKLTLFVK 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 D HA 0.000 4.674 4.640 0.056 0.000 0.175 1 D C 0.000 176.367 176.300 0.111 0.000 2.045 1 D CA 0.000 54.035 54.000 0.059 0.000 0.868 1 D CB 0.000 40.813 40.800 0.021 0.000 0.688 2 S N -1.508 114.208 115.700 0.026 0.000 2.454 2 S HA 0.402 4.733 4.470 -0.231 0.000 0.306 2 S C -0.321 174.135 174.600 -0.241 0.000 1.100 2 S CA -0.521 57.548 58.200 -0.219 0.000 1.087 2 S CB 1.636 64.583 63.200 -0.422 0.000 1.019 2 S HN 0.040 8.351 8.310 0.002 0.000 0.480 3 I N 3.568 123.969 120.570 -0.282 0.000 2.396 3 I HA 0.039 4.129 4.170 -0.134 0.000 0.292 3 I C -0.737 175.258 176.117 -0.202 0.000 0.999 3 I CA -0.101 61.082 61.300 -0.195 0.000 1.310 3 I CB 1.401 39.277 38.000 -0.207 0.000 1.404 3 I HN 0.342 8.340 8.210 -0.353 0.000 0.496 4 T N 8.823 123.305 114.554 -0.119 0.000 2.864 4 T HA 0.641 5.121 4.350 -0.151 -0.221 0.299 4 T C -1.166 173.538 174.700 0.006 0.000 1.011 4 T CA -1.159 60.879 62.100 -0.104 0.000 0.975 4 T CB 0.793 69.593 68.868 -0.113 0.000 0.962 4 T HN 0.274 8.465 8.240 -0.083 0.000 0.448 5 Y N 5.853 126.114 120.300 -0.065 0.000 2.393 5 Y HA 0.294 4.853 4.550 0.015 0.000 0.341 5 Y C -2.139 173.766 175.900 0.009 0.000 0.988 5 Y CA -2.629 55.472 58.100 0.002 0.000 1.078 5 Y CB 2.593 41.090 38.460 0.061 0.000 1.203 5 Y HN 0.583 8.706 8.280 -0.090 0.103 0.453 6 R N 4.073 124.636 120.500 0.105 0.000 2.234 6 R HA 0.226 4.621 4.340 -0.185 -0.166 0.324 6 R C -0.490 175.900 176.300 0.150 0.000 1.054 6 R CA -1.164 54.928 56.100 -0.013 0.000 0.912 6 R CB 0.683 30.997 30.300 0.024 0.000 1.030 6 R HN 0.308 8.703 8.270 0.207 0.000 0.455 7 V N 6.277 126.201 119.914 0.017 0.000 2.415 7 V HA -0.109 4.322 4.120 0.518 0.000 0.267 7 V C -0.815 175.354 176.094 0.124 0.000 1.042 7 V CA -0.510 61.927 62.300 0.228 0.000 1.000 7 V CB -0.454 31.445 31.823 0.127 0.000 1.015 7 V HN 0.860 8.937 8.190 -0.187 0.000 0.478 8 R N 7.622 128.201 120.500 0.131 0.000 2.674 8 R HA 0.204 4.577 4.340 0.055 0.000 0.266 8 R C -0.562 175.773 176.300 0.059 0.000 1.016 8 R CA -1.886 54.258 56.100 0.073 0.000 1.062 8 R CB 2.935 33.273 30.300 0.063 0.000 1.142 8 R HN 0.025 8.550 8.270 0.173 -0.151 0.517 9 K N 0.631 121.055 120.400 0.040 0.000 2.524 9 K HA -0.395 3.945 4.320 0.033 0.000 0.279 9 K C 0.924 177.542 176.600 0.029 0.000 0.993 9 K CA 2.330 58.636 56.287 0.031 0.000 1.030 9 K CB -0.202 32.311 32.500 0.022 0.000 0.891 9 K HN 0.396 8.667 8.250 0.034 0.000 0.488 10 G N 3.800 112.616 108.800 0.026 0.000 2.253 10 G HA2 -0.370 3.598 3.960 0.015 0.000 0.251 10 G HA3 -0.370 3.599 3.960 0.015 0.000 0.251 10 G C -0.807 174.105 174.900 0.020 0.000 0.998 10 G CA 0.002 45.114 45.100 0.019 0.000 0.621 10 G HN 0.345 8.652 8.290 0.027 0.000 0.524 11 D N 2.100 122.523 120.400 0.038 0.000 2.277 11 D HA 0.094 4.740 4.640 0.009 0.000 0.249 11 D C -1.020 175.311 176.300 0.053 0.000 1.134 11 D CA 0.706 54.730 54.000 0.041 0.000 0.863 11 D CB 0.687 41.539 40.800 0.087 0.000 1.143 11 D HN -0.058 8.136 8.370 0.048 0.205 0.458 12 S N 2.770 118.483 115.700 0.021 0.000 2.593 12 S HA 0.237 4.740 4.470 0.056 0.000 0.297 12 S C 0.857 175.477 174.600 0.035 0.000 1.112 12 S CA -1.672 56.548 58.200 0.034 0.000 1.043 12 S CB 1.891 65.098 63.200 0.012 0.000 1.054 12 S HN -0.078 8.226 8.310 -0.010 0.000 0.516 13 L N 5.157 126.429 121.223 0.081 0.000 1.971 13 L HA -0.156 4.306 4.340 0.203 0.000 0.215 13 L C 2.134 179.023 176.870 0.031 0.000 1.072 13 L CA 3.854 58.761 54.840 0.112 0.000 0.758 13 L CB -0.989 41.144 42.059 0.123 0.000 0.889 13 L HN 0.642 8.922 8.230 0.082 0.000 0.433 14 S N -2.541 113.171 115.700 0.021 0.000 2.356 14 S HA -0.369 4.110 4.470 0.016 0.000 0.223 14 S C 2.001 176.583 174.600 -0.030 0.000 1.032 14 S CA 3.629 61.831 58.200 0.004 0.000 1.005 14 S CB -1.040 62.162 63.200 0.004 0.000 0.867 14 S HN 0.159 8.486 8.310 0.029 0.000 0.449 15 S N 2.373 118.048 115.700 -0.042 0.000 2.370 15 S HA -0.240 4.191 4.470 -0.064 0.000 0.226 15 S C 2.386 176.902 174.600 -0.140 0.000 1.033 15 S CA 2.920 61.076 58.200 -0.073 0.000 1.011 15 S CB -0.406 62.760 63.200 -0.057 0.000 0.852 15 S HN -0.205 8.091 8.310 -0.024 0.000 0.457 16 I N 2.230 122.687 120.570 -0.188 0.000 2.179 16 I HA -0.508 3.440 4.170 -0.369 0.000 0.242 16 I C 1.960 177.922 176.117 -0.259 0.000 1.088 16 I CA 3.902 64.988 61.300 -0.356 0.000 1.357 16 I CB 0.035 37.571 38.000 -0.773 0.000 1.051 16 I HN 0.327 8.331 8.210 -0.142 0.120 0.409 17 A N -0.033 122.747 122.820 -0.067 0.000 1.892 17 A HA -0.370 4.203 4.320 0.422 0.000 0.218 17 A C 1.871 179.455 177.584 -0.001 0.000 1.188 17 A CA 3.066 55.179 52.037 0.127 0.000 0.631 17 A CB -0.845 18.205 19.000 0.084 0.000 0.822 17 A HN -0.097 7.931 8.150 -0.079 0.075 0.447 18 K N -2.123 118.225 120.400 -0.087 0.000 2.113 18 K HA -0.382 3.907 4.320 -0.051 0.000 0.208 18 K C 2.673 179.153 176.600 -0.201 0.000 1.047 18 K CA 3.143 59.368 56.287 -0.103 0.000 0.928 18 K CB -0.279 32.166 32.500 -0.091 0.000 0.716 18 K HN -0.152 7.978 8.250 -0.079 0.073 0.446 19 R N -2.043 118.217 120.500 -0.400 0.000 2.127 19 R HA -0.239 3.914 4.340 -0.312 0.000 0.238 19 R C 1.166 177.140 176.300 -0.544 0.000 1.134 19 R CA 2.337 58.112 56.100 -0.541 0.000 0.975 19 R CB 0.139 29.972 30.300 -0.779 0.000 0.865 19 R HN -0.255 7.647 8.270 -0.410 0.122 0.447 20 H N -6.093 112.954 119.070 -0.038 0.000 2.674 20 H HA 0.241 4.794 4.556 -0.005 0.000 0.274 20 H C -0.648 174.684 175.328 0.007 0.000 1.121 20 H CA -0.962 55.081 56.048 -0.008 0.000 1.132 20 H CB -0.083 29.681 29.762 0.003 0.000 1.606 20 H HN -0.321 7.425 8.280 -0.637 0.152 0.558 21 G N 2.465 111.301 108.800 0.060 0.000 2.393 21 G HA2 -0.381 3.609 3.960 0.050 0.000 0.299 21 G HA3 -0.381 3.598 3.960 0.031 0.000 0.299 21 G C -0.616 174.346 174.900 0.103 0.000 0.990 21 G CA 1.376 46.512 45.100 0.059 0.000 1.118 21 G HN -0.239 7.826 8.290 -0.029 0.208 0.513 22 V N -7.158 112.839 119.914 0.138 0.000 3.158 22 V HA 0.425 4.846 4.120 0.140 -0.217 0.315 22 V C -0.598 175.568 176.094 0.120 0.000 1.148 22 V CA -3.859 58.533 62.300 0.153 0.000 1.042 22 V CB 3.087 35.029 31.823 0.199 0.000 1.101 22 V HN -0.669 7.484 8.190 0.142 0.123 0.448 23 N N 2.347 121.121 118.700 0.125 0.000 2.609 23 N HA 0.205 4.975 4.740 0.051 0.000 0.234 23 N C 0.417 175.961 175.510 0.057 0.000 1.001 23 N CA -1.459 51.632 53.050 0.068 0.000 0.926 23 N CB -0.245 38.265 38.487 0.038 0.000 1.130 23 N HN 0.257 8.736 8.380 0.167 0.000 0.510 24 I N 3.069 123.675 120.570 0.061 0.000 2.502 24 I HA -0.537 3.705 4.170 0.120 0.000 0.258 24 I C 1.216 177.327 176.117 -0.010 0.000 1.172 24 I CA 2.280 63.619 61.300 0.065 0.000 1.430 24 I CB -1.033 37.007 38.000 0.066 0.000 1.086 24 I HN 0.194 8.439 8.210 0.059 0.000 0.440 25 K N -1.247 119.124 120.400 -0.050 0.000 2.097 25 K HA -0.337 3.930 4.320 -0.087 0.000 0.206 25 K C 1.832 178.279 176.600 -0.255 0.000 1.049 25 K CA 3.205 59.426 56.287 -0.110 0.000 0.933 25 K CB -0.828 31.618 32.500 -0.090 0.000 0.717 25 K HN -0.033 8.162 8.250 -0.027 0.039 0.442 26 D N 0.504 120.705 120.400 -0.332 0.000 2.144 26 D HA -0.206 3.911 4.640 -0.871 0.000 0.199 26 D C 2.190 177.720 176.300 -1.283 0.000 0.984 26 D CA 2.863 56.344 54.000 -0.865 0.000 0.834 26 D CB -0.718 39.707 40.800 -0.625 0.000 0.955 26 D HN -0.009 8.139 8.370 -0.183 0.112 0.465 27 V N 0.455 120.135 119.914 -0.390 0.000 2.332 27 V HA -0.434 4.083 4.120 0.663 0.000 0.248 27 V C 1.950 178.042 176.094 -0.003 0.000 1.055 27 V CA 3.813 66.187 62.300 0.123 0.000 1.038 27 V CB -0.625 31.343 31.823 0.241 0.000 0.651 27 V HN -0.400 7.603 8.190 -0.155 0.093 0.450 28 M N -5.115 114.424 119.600 -0.102 0.000 2.557 28 M HA -0.219 4.259 4.480 -0.003 0.000 0.259 28 M C 1.428 177.634 176.300 -0.157 0.000 1.086 28 M CA 2.470 57.727 55.300 -0.073 0.000 1.096 28 M CB -0.659 31.905 32.600 -0.059 0.000 1.424 28 M HN 0.053 8.080 8.290 -0.122 0.190 0.488 29 R N -0.449 119.821 120.500 -0.383 0.000 2.073 29 R HA -0.227 3.952 4.340 -0.268 0.000 0.229 29 R C 1.514 177.614 176.300 -0.334 0.000 1.120 29 R CA 2.707 58.533 56.100 -0.457 0.000 0.967 29 R CB 0.145 29.988 30.300 -0.762 0.000 0.862 29 R HN -0.721 7.091 8.270 -0.529 0.141 0.436 30 W N -4.835 116.513 121.300 0.080 0.000 2.494 30 W HA 0.004 4.708 4.660 0.073 0.000 0.286 30 W C 0.309 176.875 176.519 0.078 0.000 1.218 30 W CA 1.492 58.896 57.345 0.099 0.000 1.313 30 W CB 0.354 29.936 29.460 0.203 0.000 1.105 30 W HN -0.347 7.479 8.180 -0.590 0.000 0.561 31 N N -0.544 118.313 118.700 0.262 0.000 2.479 31 N HA 0.109 4.945 4.740 0.160 0.000 0.285 31 N C -0.719 174.838 175.510 0.078 0.000 1.075 31 N CA 0.016 53.160 53.050 0.156 0.000 0.967 31 N CB 1.592 40.160 38.487 0.135 0.000 1.137 31 N HN -0.356 8.171 8.380 0.246 0.000 0.472 32 S N 0.041 115.779 115.700 0.062 0.000 2.502 32 S HA 0.065 4.549 4.470 0.023 0.000 0.215 32 S C -0.907 173.709 174.600 0.026 0.000 1.009 32 S CA 0.586 58.807 58.200 0.035 0.000 0.908 32 S CB 0.948 64.168 63.200 0.033 0.000 0.801 32 S HN 0.375 8.728 8.310 0.071 0.000 0.505 33 D N 2.029 122.447 120.400 0.030 0.000 2.404 33 D HA 0.270 4.919 4.640 0.016 0.000 0.267 33 D C -0.420 175.891 176.300 0.018 0.000 1.194 33 D CA -0.234 53.778 54.000 0.020 0.000 0.910 33 D CB 0.331 41.141 40.800 0.016 0.000 1.090 33 D HN -0.263 8.131 8.370 0.039 0.000 0.511 34 T N -0.616 113.949 114.554 0.019 0.000 3.272 34 T HA -0.060 4.300 4.350 0.016 0.000 0.250 34 T C 0.817 175.523 174.700 0.010 0.000 1.082 34 T CA -0.428 61.683 62.100 0.018 0.000 0.968 34 T CB -0.288 68.598 68.868 0.030 0.000 1.015 34 T HN 0.265 8.516 8.240 0.019 0.000 0.563 35 A N 0.903 123.727 122.820 0.007 0.000 2.216 35 A HA -0.145 4.179 4.320 0.007 0.000 0.214 35 A C 0.366 177.948 177.584 -0.004 0.000 1.160 35 A CA 1.571 53.610 52.037 0.004 0.000 0.725 35 A CB -0.712 18.290 19.000 0.003 0.000 0.784 35 A HN 0.112 8.157 8.150 0.008 0.109 0.472 36 N N -3.164 115.528 118.700 -0.012 0.000 2.461 36 N HA -0.033 4.694 4.740 -0.022 0.000 0.188 36 N C -0.698 174.789 175.510 -0.039 0.000 1.134 36 N CA 0.321 53.355 53.050 -0.027 0.000 0.878 36 N CB 0.390 38.854 38.487 -0.039 0.000 0.972 36 N HN -0.255 8.039 8.380 -0.010 0.080 0.456 37 L N 1.132 122.341 121.223 -0.023 0.000 2.376 37 L HA -0.056 4.248 4.340 -0.060 0.000 0.250 37 L C -0.520 176.349 176.870 -0.002 0.000 1.335 37 L CA -0.173 54.656 54.840 -0.018 0.000 1.214 37 L CB -2.853 39.221 42.059 0.024 0.000 1.395 37 L HN -0.532 7.517 8.230 -0.009 0.175 0.424 38 Q N 2.887 122.678 119.800 -0.015 0.000 2.241 38 Q HA 0.443 4.788 4.340 0.007 0.000 0.262 38 Q C -2.053 173.949 176.000 0.003 0.000 1.014 38 Q CA -3.537 52.264 55.803 -0.002 0.000 0.885 38 Q CB 0.733 29.466 28.738 -0.009 0.000 1.311 38 Q HN -0.047 8.161 8.270 -0.036 0.040 0.461 39 P HA -0.013 4.646 4.420 0.033 -0.220 0.264 39 P C -0.275 177.031 177.300 0.010 0.000 1.537 39 P CA 0.260 63.372 63.100 0.020 0.000 1.189 39 P CB -1.344 30.367 31.700 0.019 0.000 1.687 40 G N 4.318 113.122 108.800 0.006 0.000 2.200 40 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.145 40 G HA3 -0.286 3.676 3.960 0.004 0.000 0.145 40 G C -1.962 172.921 174.900 -0.028 0.000 1.021 40 G CA -0.089 45.008 45.100 -0.004 0.000 0.720 40 G HN 0.688 8.875 8.290 0.009 0.109 0.494 41 D N 0.692 121.062 120.400 -0.050 0.000 2.198 41 D HA 0.360 4.958 4.640 -0.069 0.000 0.247 41 D C -1.465 174.740 176.300 -0.160 0.000 1.010 41 D CA -1.090 52.858 54.000 -0.086 0.000 0.880 41 D CB 3.065 43.816 40.800 -0.080 0.000 1.209 41 D HN -0.339 8.006 8.370 -0.041 0.000 0.451 42 K N 0.991 121.291 120.400 -0.167 0.000 2.107 42 K HA 0.170 4.390 4.320 -0.282 -0.069 0.251 42 K C -1.458 174.929 176.600 -0.355 0.000 1.012 42 K CA -0.261 55.879 56.287 -0.245 0.000 0.920 42 K CB 1.415 33.820 32.500 -0.157 0.000 1.033 42 K HN 0.206 8.382 8.250 -0.123 0.000 0.478 43 L N 0.242 121.160 121.223 -0.509 0.000 2.455 43 L HA 0.328 4.493 4.340 -0.290 0.000 0.264 43 L C -1.298 175.424 176.870 -0.247 0.000 0.968 43 L CA -0.875 53.689 54.840 -0.460 0.000 0.827 43 L CB 4.254 45.767 42.059 -0.910 0.000 1.317 43 L HN 0.234 8.158 8.230 -0.515 -0.003 0.407 44 T N 5.846 120.309 114.554 -0.152 0.000 2.834 44 T HA 0.017 4.337 4.350 -0.318 -0.161 0.298 44 T C -0.695 173.970 174.700 -0.058 0.000 0.966 44 T CA 2.176 64.150 62.100 -0.211 0.000 1.141 44 T CB 0.069 68.786 68.868 -0.251 0.000 0.905 44 T HN 0.341 8.512 8.240 -0.115 0.000 0.535 45 L N 7.395 128.534 121.223 -0.141 0.000 2.935 45 L HA 0.187 4.653 4.340 0.211 0.000 0.243 45 L C -0.643 176.195 176.870 -0.054 0.000 1.313 45 L CA -0.980 53.864 54.840 0.006 0.000 0.969 45 L CB 0.232 42.205 42.059 -0.145 0.000 1.320 45 L HN 0.598 8.548 8.230 -0.280 0.112 0.511 46 F N -2.023 117.782 119.950 -0.242 0.000 2.287 46 F HA -0.222 4.042 4.527 -0.439 0.000 0.301 46 F C 0.391 176.049 175.800 -0.236 0.000 1.069 46 F CA 0.367 57.977 58.000 -0.650 0.000 1.372 46 F CB -0.275 37.603 39.000 -1.869 0.000 1.056 46 F HN -0.218 7.890 8.300 -0.229 0.054 0.523 47 V N -6.738 113.461 119.914 0.476 0.000 2.902 47 V HA -0.389 4.194 4.120 0.772 0.000 0.297 47 V C 0.037 176.283 176.094 0.254 0.000 1.230 47 V CA 0.870 63.493 62.300 0.537 0.000 1.344 47 V CB 0.111 32.168 31.823 0.390 0.000 0.889 47 V HN -0.812 7.697 8.190 0.617 0.051 0.515 48 K N 0.000 120.531 120.400 0.218 0.000 2.780 48 K HA 0.000 4.388 4.320 0.113 0.000 0.191 48 K CA 0.000 56.368 56.287 0.134 0.000 0.838 48 K CB 0.000 32.567 32.500 0.111 0.000 1.064 48 K HN 0.000 8.402 8.250 0.253 0.000 0.543