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 1bbl_1_A DATA FIRST_RESID 12 DATA SEQUENCE LSPAIRRLLA EHNLDASAIK GTGVGGRLTR EDVEKHL 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 12 L HA 0.000 4.345 4.340 0.009 0.000 0.249 12 L C 0.000 176.874 176.870 0.007 0.000 1.165 12 L CA 0.000 54.844 54.840 0.007 0.000 0.813 12 L CB 0.000 42.062 42.059 0.005 0.000 0.961 13 S N -0.681 115.023 115.700 0.007 0.000 2.618 13 S HA 0.352 4.825 4.470 0.005 0.000 0.277 13 S C -1.702 172.900 174.600 0.004 0.000 1.138 13 S CA -1.963 56.240 58.200 0.006 0.000 0.844 13 S CB 2.017 65.222 63.200 0.009 0.000 1.127 13 S HN -0.021 8.293 8.310 0.008 0.000 0.474 14 P HA -0.028 4.391 4.420 -0.001 0.000 0.225 14 P C -0.763 176.536 177.300 -0.002 0.000 1.148 14 P CA 1.632 64.732 63.100 -0.000 0.000 0.779 14 P CB 0.008 31.708 31.700 -0.000 0.000 0.780 15 A N -3.855 118.965 122.820 0.001 0.000 2.308 15 A HA 0.155 4.470 4.320 -0.008 0.000 0.217 15 A C 1.337 178.921 177.584 -0.000 0.000 1.216 15 A CA 0.350 52.386 52.037 -0.001 0.000 0.864 15 A CB -0.591 18.412 19.000 0.005 0.000 0.902 15 A HN 0.009 8.097 8.150 0.004 0.065 0.499 16 I N -1.163 119.410 120.570 0.005 0.000 2.315 16 I HA -0.468 3.713 4.170 0.019 0.000 0.248 16 I C 0.799 176.916 176.117 -0.000 0.000 1.117 16 I CA 2.910 64.216 61.300 0.009 0.000 1.404 16 I CB 0.200 38.206 38.000 0.010 0.000 1.071 16 I HN -0.169 7.858 8.210 0.004 0.186 0.419 17 R N -2.326 118.170 120.500 -0.006 0.000 2.066 17 R HA -0.296 4.039 4.340 -0.010 0.000 0.232 17 R C 2.731 179.016 176.300 -0.025 0.000 1.131 17 R CA 3.234 59.327 56.100 -0.012 0.000 0.955 17 R CB -0.479 29.814 30.300 -0.012 0.000 0.851 17 R HN -0.005 8.251 8.270 -0.005 0.011 0.432 18 R N -1.655 118.825 120.500 -0.032 0.000 2.280 18 R HA -0.197 4.110 4.340 -0.054 0.000 0.207 18 R C 1.978 178.219 176.300 -0.098 0.000 1.043 18 R CA 1.830 57.896 56.100 -0.056 0.000 1.006 18 R CB -0.544 29.726 30.300 -0.049 0.000 0.885 18 R HN -0.089 8.167 8.270 -0.024 0.000 0.467 19 L N 0.515 121.695 121.223 -0.071 0.000 2.141 19 L HA -0.205 4.019 4.340 -0.193 0.000 0.209 19 L C 1.315 178.125 176.870 -0.101 0.000 1.094 19 L CA 3.107 57.892 54.840 -0.092 0.000 0.763 19 L CB 0.053 42.130 42.059 0.030 0.000 0.908 19 L HN -0.351 7.671 8.230 -0.036 0.186 0.437 20 L N -3.074 118.123 121.223 -0.044 0.000 2.209 20 L HA -0.234 4.125 4.340 0.031 0.000 0.207 20 L C 1.067 177.909 176.870 -0.046 0.000 1.094 20 L CA 2.591 57.422 54.840 -0.014 0.000 0.790 20 L CB -0.174 41.882 42.059 -0.005 0.000 0.932 20 L HN -0.813 7.377 8.230 -0.035 0.019 0.447 21 A N -2.885 119.891 122.820 -0.074 0.000 2.218 21 A HA -0.092 4.202 4.320 -0.042 0.000 0.209 21 A C 0.905 178.423 177.584 -0.109 0.000 1.168 21 A CA 1.956 53.952 52.037 -0.067 0.000 0.804 21 A CB -0.579 18.390 19.000 -0.052 0.000 0.834 21 A HN -0.469 7.542 8.150 -0.076 0.094 0.482 22 E N -1.082 118.985 120.200 -0.222 0.000 2.102 22 E HA -0.194 4.049 4.350 -0.179 0.000 0.190 22 E C 1.329 177.756 176.600 -0.288 0.000 0.971 22 E CA 1.521 57.728 56.400 -0.321 0.000 0.821 22 E CB 0.596 29.972 29.700 -0.539 0.000 0.777 22 E HN -0.199 7.839 8.360 -0.252 0.172 0.460 23 H N -3.535 115.543 119.070 0.014 0.000 2.551 23 H HA 0.148 4.714 4.556 0.017 0.000 0.271 23 H C -0.966 174.375 175.328 0.022 0.000 0.984 23 H CA -0.663 55.397 56.048 0.020 0.000 1.164 23 H CB 0.235 30.013 29.762 0.028 0.000 1.437 23 H HN -0.761 7.220 8.280 -0.498 0.000 0.550 24 N N -0.848 117.887 118.700 0.058 0.000 2.501 24 N HA -0.426 4.394 4.740 0.018 -0.069 0.291 24 N C -1.732 173.817 175.510 0.065 0.000 1.304 24 N CA 1.239 54.315 53.050 0.044 0.000 0.686 24 N CB -0.837 37.673 38.487 0.038 0.000 0.924 24 N HN -0.461 7.846 8.380 -0.011 0.067 0.533 25 L N 2.470 123.723 121.223 0.050 0.000 2.455 25 L HA 0.239 4.607 4.340 0.047 0.000 0.264 25 L C -1.396 175.473 176.870 -0.002 0.000 0.968 25 L CA -0.782 54.082 54.840 0.040 0.000 0.827 25 L CB 4.093 46.192 42.059 0.068 0.000 1.317 25 L HN -0.565 7.685 8.230 0.033 0.000 0.407 26 D N 2.900 123.286 120.400 -0.023 0.000 2.365 26 D HA 0.125 4.752 4.640 -0.023 0.000 0.237 26 D C 0.391 176.652 176.300 -0.066 0.000 1.190 26 D CA -0.338 53.641 54.000 -0.035 0.000 0.867 26 D CB 0.369 41.153 40.800 -0.027 0.000 1.050 26 D HN 0.297 8.656 8.370 -0.018 0.000 0.491 27 A N 6.349 129.139 122.820 -0.051 0.000 2.125 27 A HA -0.244 4.024 4.320 -0.085 0.000 0.219 27 A C 1.739 179.288 177.584 -0.058 0.000 1.156 27 A CA 2.456 54.457 52.037 -0.060 0.000 0.671 27 A CB -0.241 18.738 19.000 -0.035 0.000 0.794 27 A HN 0.602 8.732 8.150 -0.034 0.000 0.459 28 S N -1.566 114.107 115.700 -0.046 0.000 2.419 28 S HA -0.291 4.161 4.470 -0.030 0.000 0.233 28 S C 0.785 175.358 174.600 -0.045 0.000 1.016 28 S CA 2.223 60.402 58.200 -0.036 0.000 0.974 28 S CB -0.137 63.048 63.200 -0.025 0.000 0.786 28 S HN -0.028 8.199 8.310 -0.041 0.058 0.492 29 A N -0.998 121.781 122.820 -0.068 0.000 2.178 29 A HA 0.052 4.346 4.320 -0.044 0.000 0.211 29 A C -0.162 177.363 177.584 -0.099 0.000 1.157 29 A CA 0.333 52.325 52.037 -0.075 0.000 0.780 29 A CB 0.654 19.601 19.000 -0.088 0.000 0.828 29 A HN -0.485 7.482 8.150 -0.079 0.136 0.476 30 I N -0.605 119.894 120.570 -0.118 0.000 2.488 30 I HA 0.003 4.112 4.170 -0.101 0.000 0.299 30 I C -0.746 175.342 176.117 -0.048 0.000 0.984 30 I CA -1.898 59.340 61.300 -0.104 0.000 1.250 30 I CB 0.643 38.565 38.000 -0.129 0.000 1.389 30 I HN -0.559 7.391 8.210 -0.111 0.194 0.488 31 K N 4.701 125.085 120.400 -0.027 0.000 2.234 31 K HA 0.104 4.414 4.320 -0.015 0.000 0.277 31 K C -0.056 176.538 176.600 -0.009 0.000 1.038 31 K CA -0.557 55.722 56.287 -0.013 0.000 0.888 31 K CB 0.557 33.054 32.500 -0.004 0.000 1.091 31 K HN 0.257 8.494 8.250 -0.021 0.000 0.467 32 G N 4.778 113.573 108.800 -0.009 0.000 2.977 32 G HA2 0.260 4.217 3.960 -0.004 0.000 0.306 32 G HA3 0.260 4.265 3.960 -0.007 -0.050 0.306 32 G C -0.745 174.153 174.900 -0.002 0.000 0.885 32 G CA -0.707 44.389 45.100 -0.006 0.000 1.649 32 G HN 0.508 8.791 8.290 -0.011 0.000 0.514 33 T N 2.331 116.885 114.554 0.000 0.000 3.565 33 T HA -0.110 4.240 4.350 0.000 0.000 0.248 33 T C 0.768 175.469 174.700 0.002 0.000 1.033 33 T CA -1.574 60.527 62.100 0.001 0.000 0.952 33 T CB -1.159 67.710 68.868 0.003 0.000 1.072 33 T HN -0.540 7.883 8.240 0.001 -0.182 0.609 34 G N 0.922 109.723 108.800 0.001 0.000 2.712 34 G HA2 -0.162 3.800 3.960 0.002 0.000 0.258 34 G HA3 -0.162 3.884 3.960 0.001 -0.085 0.258 34 G C -0.331 174.570 174.900 0.001 0.000 1.241 34 G CA -0.866 44.234 45.100 0.001 0.000 0.923 34 G HN -0.346 7.797 8.290 -0.000 0.146 0.548 35 V N 0.876 120.790 119.914 0.001 0.000 2.220 35 V HA -0.360 3.760 4.120 0.001 0.000 0.236 35 V C 0.067 176.161 176.094 0.000 0.000 1.314 35 V CA 0.986 63.286 62.300 0.001 0.000 1.349 35 V CB -1.917 29.907 31.823 0.001 0.000 1.428 35 V HN 0.113 8.304 8.190 0.002 0.000 0.495 36 G N 4.408 113.209 108.800 0.000 0.000 2.173 36 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.142 36 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.142 36 G C 0.059 174.958 174.900 -0.001 0.000 1.019 36 G CA -0.185 44.915 45.100 -0.000 0.000 0.699 36 G HN 0.246 8.506 8.290 0.000 0.030 0.495 37 G N -0.964 107.835 108.800 -0.001 0.000 2.165 37 G HA2 -0.370 3.730 3.960 -0.002 0.000 0.226 37 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.226 37 G C -1.037 173.861 174.900 -0.003 0.000 1.035 37 G CA -0.309 44.790 45.100 -0.002 0.000 0.744 37 G HN -0.181 8.015 8.290 -0.000 0.094 0.501 38 R N -2.597 117.902 120.500 -0.002 0.000 2.549 38 R HA 0.118 4.456 4.340 -0.003 0.000 0.267 38 R C -1.296 175.003 176.300 -0.002 0.000 1.045 38 R CA -1.337 54.762 56.100 -0.002 0.000 1.115 38 R CB 1.500 31.800 30.300 -0.001 0.000 1.121 38 R HN -0.400 7.763 8.270 -0.001 0.106 0.543 39 L N 1.078 122.300 121.223 -0.003 0.000 2.255 39 L HA 0.262 4.600 4.340 -0.003 0.000 0.289 39 L C -0.236 176.634 176.870 0.001 0.000 1.046 39 L CA -0.382 54.457 54.840 -0.003 0.000 0.816 39 L CB 0.512 42.567 42.059 -0.006 0.000 1.197 39 L HN 0.103 8.331 8.230 -0.003 0.000 0.427 40 T N 4.772 119.329 114.554 0.004 0.000 2.902 40 T HA 0.248 4.602 4.350 0.006 0.000 0.287 40 T C -0.054 174.653 174.700 0.011 0.000 1.048 40 T CA -1.518 60.587 62.100 0.007 0.000 0.941 40 T CB 1.780 70.653 68.868 0.007 0.000 1.432 40 T HN -0.044 8.337 8.240 0.003 -0.140 0.586 41 R N -1.170 119.338 120.500 0.014 0.000 2.189 41 R HA 0.021 4.375 4.340 0.023 0.000 0.203 41 R C 1.853 178.166 176.300 0.021 0.000 1.012 41 R CA 2.011 58.123 56.100 0.020 0.000 1.015 41 R CB 0.374 30.685 30.300 0.020 0.000 0.938 41 R HN 0.410 8.687 8.270 0.012 0.000 0.472 42 E N -2.087 118.123 120.200 0.017 0.000 2.516 42 E HA -0.183 4.178 4.350 0.017 0.000 0.199 42 E C 0.708 177.320 176.600 0.020 0.000 1.069 42 E CA 1.937 58.347 56.400 0.017 0.000 0.876 42 E CB -0.478 29.230 29.700 0.012 0.000 0.843 42 E HN -0.204 8.164 8.360 0.014 0.000 0.530 43 D N -1.479 118.933 120.400 0.021 0.000 2.414 43 D HA -0.019 4.636 4.640 0.024 0.000 0.237 43 D C 1.307 177.628 176.300 0.036 0.000 0.975 43 D CA 2.994 57.007 54.000 0.022 0.000 0.917 43 D CB 1.008 41.815 40.800 0.010 0.000 1.061 43 D HN -0.455 7.831 8.370 0.019 0.095 0.480 44 V N 0.138 120.072 119.914 0.033 0.000 2.515 44 V HA -0.405 3.742 4.120 0.045 0.000 0.250 44 V C 1.344 177.488 176.094 0.083 0.000 1.058 44 V CA 3.493 65.825 62.300 0.053 0.000 1.064 44 V CB -0.040 31.809 31.823 0.044 0.000 0.675 44 V HN -0.578 7.627 8.190 0.025 0.000 0.461 45 E N 0.069 120.302 120.200 0.055 0.000 2.023 45 E HA -0.410 3.960 4.350 0.034 0.000 0.196 45 E C 2.507 179.131 176.600 0.041 0.000 1.003 45 E CA 3.437 59.861 56.400 0.040 0.000 0.809 45 E CB -0.228 29.488 29.700 0.025 0.000 0.755 45 E HN -0.422 7.947 8.360 0.044 0.017 0.449 46 K N -2.839 117.588 120.400 0.045 0.000 2.173 46 K HA -0.309 4.020 4.320 0.015 0.000 0.207 46 K C 1.541 178.170 176.600 0.049 0.000 1.046 46 K CA 2.526 58.836 56.287 0.037 0.000 0.929 46 K CB -0.234 32.291 32.500 0.042 0.000 0.720 46 K HN 0.005 8.280 8.250 0.042 0.000 0.453 47 H N -3.307 115.757 119.070 -0.009 0.000 2.395 47 H HA -0.135 4.415 4.556 -0.009 0.000 0.299 47 H C 0.122 175.436 175.328 -0.022 0.000 1.070 47 H CA 1.231 57.273 56.048 -0.010 0.000 1.356 47 H CB 0.654 30.416 29.762 -0.001 0.000 1.401 47 H HN -0.720 7.523 8.280 0.167 0.137 0.524 48 L N 0.000 121.243 121.223 0.034 0.000 2.949 48 L HA 0.000 4.302 4.340 -0.064 0.000 0.249 48 L CA 0.000 54.808 54.840 -0.054 0.000 0.813 48 L CB 0.000 42.017 42.059 -0.071 0.000 0.961 48 L HN 0.000 8.183 8.230 0.088 0.100 0.502