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 1loa_1_B DATA FIRST_RESID 1 DATA SEQUENCE ETSYTLNEVV PLKEFVPEWV RIGFSATTGA EFAAHEVLSW YFHSELA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.570 176.600 -0.051 0.000 1.382 1 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 1 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 2 T N 0.740 115.258 114.554 -0.060 0.000 2.840 2 T HA 0.600 4.950 4.350 0.000 0.000 0.287 2 T C -0.232 174.361 174.700 -0.178 0.000 0.991 2 T CA -0.370 61.653 62.100 -0.129 0.000 0.964 2 T CB 1.661 70.493 68.868 -0.059 0.000 0.954 2 T HN -0.144 nan 8.240 nan 0.000 0.438 3 S N 2.049 117.540 115.700 -0.348 0.000 2.599 3 S HA 0.809 5.279 4.470 0.000 0.000 0.294 3 S C -1.607 172.611 174.600 -0.637 0.000 1.094 3 S CA -0.825 57.195 58.200 -0.300 0.000 0.931 3 S CB 1.214 64.332 63.200 -0.137 0.000 1.093 3 S HN 0.630 nan 8.310 nan 0.000 0.488 4 Y N 0.116 120.425 120.300 0.014 0.000 2.433 4 Y HA 0.587 5.138 4.550 0.000 0.000 0.337 4 Y C 0.095 176.005 175.900 0.017 0.000 1.026 4 Y CA -0.671 57.437 58.100 0.013 0.000 1.037 4 Y CB 2.333 40.800 38.460 0.012 0.000 1.245 4 Y HN 0.585 nan 8.280 nan 0.000 0.443 5 T N 3.707 118.348 114.554 0.145 0.000 2.896 5 T HA 0.726 5.076 4.350 0.000 0.000 0.297 5 T C -1.937 172.811 174.700 0.079 0.000 1.108 5 T CA -0.732 61.422 62.100 0.092 0.000 1.004 5 T CB 2.152 71.053 68.868 0.055 0.000 1.159 5 T HN 0.446 nan 8.240 nan 0.000 0.499 6 L N 2.156 123.414 121.223 0.059 0.000 2.614 6 L HA 0.652 4.993 4.340 0.000 0.000 0.264 6 L C -1.892 174.999 176.870 0.035 0.000 0.940 6 L CA -0.384 54.483 54.840 0.045 0.000 0.903 6 L CB 1.635 43.720 42.059 0.043 0.000 1.306 6 L HN 0.586 nan 8.230 nan 0.000 0.410 7 N N 2.694 121.411 118.700 0.029 0.000 2.404 7 N HA 0.844 5.584 4.740 0.000 0.000 0.297 7 N C -1.397 174.125 175.510 0.020 0.000 1.163 7 N CA -0.601 52.464 53.050 0.025 0.000 0.864 7 N CB 1.651 40.152 38.487 0.023 0.000 1.247 7 N HN 0.619 nan 8.380 nan 0.000 0.510 8 E N -0.237 119.974 120.200 0.019 0.000 2.378 8 E HA 0.354 4.704 4.350 0.000 0.000 0.283 8 E C -1.859 174.754 176.600 0.022 0.000 0.979 8 E CA -0.609 55.801 56.400 0.016 0.000 0.795 8 E CB 1.307 31.010 29.700 0.006 0.000 1.221 8 E HN 0.192 nan 8.360 nan 0.000 0.428 9 V N 3.150 123.080 119.914 0.027 0.000 2.488 9 V HA 0.459 4.580 4.120 0.000 0.000 0.277 9 V C -0.311 175.817 176.094 0.057 0.000 1.046 9 V CA -0.486 61.837 62.300 0.039 0.000 0.986 9 V CB 1.186 33.032 31.823 0.039 0.000 0.989 9 V HN 0.501 nan 8.190 nan 0.000 0.475 10 V N 7.320 127.280 119.914 0.076 0.000 2.439 10 V HA 0.301 4.421 4.120 0.000 0.000 0.277 10 V C -2.248 173.967 176.094 0.202 0.000 1.008 10 V CA -1.241 61.136 62.300 0.128 0.000 0.846 10 V CB 1.910 33.766 31.823 0.054 0.000 1.031 10 V HN 0.806 nan 8.190 nan 0.000 0.441 11 P HA 0.163 nan 4.420 nan 0.000 0.263 11 P C 0.850 178.245 177.300 0.158 0.000 1.601 11 P CA -0.230 62.946 63.100 0.126 0.000 1.161 11 P CB 1.038 32.752 31.700 0.023 0.000 1.730 12 L N 2.589 123.913 121.223 0.169 0.000 2.189 12 L HA -0.178 4.162 4.340 0.000 0.000 0.214 12 L C 2.392 179.303 176.870 0.068 0.000 1.097 12 L CA 1.750 56.699 54.840 0.181 0.000 0.764 12 L CB -0.839 41.281 42.059 0.101 0.000 0.900 12 L HN 0.271 nan 8.230 nan 0.000 0.436 13 K N -0.635 119.754 120.400 -0.019 0.000 2.280 13 K HA -0.160 4.160 4.320 0.000 0.000 0.202 13 K C 1.470 177.982 176.600 -0.146 0.000 1.047 13 K CA 0.995 57.241 56.287 -0.069 0.000 0.942 13 K CB 0.228 32.684 32.500 -0.074 0.000 0.739 13 K HN 0.326 nan 8.250 nan 0.000 0.457 14 E N -0.692 119.313 120.200 -0.325 0.000 2.276 14 E HA -0.031 4.319 4.350 0.000 0.000 0.193 14 E C 1.482 177.759 176.600 -0.539 0.000 0.983 14 E CA 0.611 56.686 56.400 -0.542 0.000 0.861 14 E CB 0.079 29.261 29.700 -0.864 0.000 0.817 14 E HN 0.295 nan 8.360 nan 0.000 0.485 15 F N 0.061 120.009 119.950 -0.003 0.000 2.505 15 F HA 0.136 4.663 4.527 0.000 0.000 0.289 15 F C 1.168 176.968 175.800 0.001 0.000 1.101 15 F CA 0.022 58.021 58.000 -0.001 0.000 1.446 15 F CB 0.244 39.243 39.000 -0.001 0.000 1.123 15 F HN -0.286 nan 8.300 nan 0.000 0.564 16 V N 2.401 122.411 119.914 0.158 0.000 2.581 16 V HA 0.381 4.501 4.120 0.000 0.000 0.303 16 V C -1.777 174.348 176.094 0.052 0.000 1.041 16 V CA -1.976 60.382 62.300 0.098 0.000 0.907 16 V CB 1.894 33.778 31.823 0.101 0.000 0.994 16 V HN -0.111 nan 8.190 nan 0.000 0.442 17 P HA 0.182 nan 4.420 nan 0.000 0.271 17 P C 0.581 177.907 177.300 0.043 0.000 1.244 17 P CA -0.132 63.001 63.100 0.056 0.000 0.793 17 P CB 1.038 32.786 31.700 0.080 0.000 0.984 18 E N -0.259 119.970 120.200 0.049 0.000 2.058 18 E HA -0.150 4.200 4.350 0.000 0.000 0.194 18 E C -0.082 176.437 176.600 -0.135 0.000 0.997 18 E CA 1.406 57.783 56.400 -0.038 0.000 0.801 18 E CB -0.068 29.637 29.700 0.008 0.000 0.746 18 E HN 0.452 nan 8.360 nan 0.000 0.450 19 W N 0.468 121.769 121.300 0.002 0.000 2.433 19 W HA 0.362 5.022 4.660 0.000 0.000 0.315 19 W C -0.269 176.249 176.519 -0.002 0.000 1.087 19 W CA -0.778 56.568 57.345 -0.000 0.000 1.205 19 W CB 1.215 30.673 29.460 -0.003 0.000 1.288 19 W HN -0.189 nan 8.180 nan 0.000 0.504 20 V N 0.611 120.654 119.914 0.214 0.000 3.156 20 V HA 0.717 4.837 4.120 0.000 0.000 0.311 20 V C -0.702 175.444 176.094 0.087 0.000 1.208 20 V CA -1.690 60.679 62.300 0.114 0.000 1.063 20 V CB 2.201 34.058 31.823 0.057 0.000 1.098 20 V HN 0.581 nan 8.190 nan 0.000 0.452 21 R N 0.483 121.003 120.500 0.033 0.000 2.854 21 R HA 0.810 5.150 4.340 0.000 0.000 0.271 21 R C -1.084 175.192 176.300 -0.039 0.000 0.994 21 R CA -0.687 55.411 56.100 -0.003 0.000 0.945 21 R CB 2.214 32.517 30.300 0.004 0.000 1.194 21 R HN 0.966 nan 8.270 nan 0.000 0.476 22 I N -2.015 118.507 120.570 -0.079 0.000 3.002 22 I HA 0.950 5.121 4.170 0.000 0.000 0.310 22 I C -0.113 175.957 176.117 -0.079 0.000 1.087 22 I CA -0.774 60.464 61.300 -0.103 0.000 1.017 22 I CB 2.517 40.396 38.000 -0.201 0.000 1.226 22 I HN 0.722 nan 8.210 nan 0.000 0.443 23 G N 1.758 110.402 108.800 -0.259 0.000 2.325 23 G HA2 0.471 4.431 3.960 0.000 0.000 0.295 23 G HA3 0.471 4.431 3.960 0.000 0.000 0.295 23 G C -2.051 172.361 174.900 -0.813 0.000 1.274 23 G CA -0.805 44.027 45.100 -0.446 0.000 0.857 23 G HN 0.574 nan 8.290 nan 0.000 0.499 24 F N 0.658 120.438 119.950 -0.283 0.000 2.579 24 F HA 0.830 5.357 4.527 0.000 0.000 0.324 24 F C 0.685 176.396 175.800 -0.149 0.000 1.058 24 F CA -0.387 57.467 58.000 -0.243 0.000 0.944 24 F CB 2.662 41.478 39.000 -0.307 0.000 1.245 24 F HN 0.695 nan 8.300 nan 0.000 0.477 25 S N 0.822 116.562 115.700 0.067 0.000 2.595 25 S HA 0.990 5.460 4.470 0.000 0.000 0.281 25 S C -1.187 173.391 174.600 -0.037 0.000 1.117 25 S CA -0.593 57.609 58.200 0.003 0.000 0.873 25 S CB 2.048 65.233 63.200 -0.026 0.000 1.108 25 S HN 1.268 nan 8.310 nan 0.000 0.477 26 A N 0.853 123.610 122.820 -0.104 0.000 2.609 26 A HA 0.969 5.289 4.320 0.000 0.000 0.291 26 A C -0.423 176.996 177.584 -0.274 0.000 1.096 26 A CA -0.417 51.466 52.037 -0.256 0.000 0.684 26 A CB 1.273 20.062 19.000 -0.351 0.000 1.282 26 A HN 1.964 nan 8.150 nan 0.000 0.412 27 T N -1.579 112.754 114.554 -0.368 0.000 2.853 27 T HA 0.846 5.197 4.350 0.000 0.000 0.311 27 T C -0.349 174.274 174.700 -0.129 0.000 1.307 27 T CA 0.001 61.991 62.100 -0.182 0.000 1.019 27 T CB 1.403 70.212 68.868 -0.098 0.000 1.264 27 T HN 1.716 nan 8.240 nan 0.000 0.497 28 T N -1.512 113.033 114.554 -0.015 0.000 2.887 28 T HA 0.919 5.269 4.350 0.000 0.000 0.292 28 T C 0.475 175.209 174.700 0.056 0.000 1.087 28 T CA -0.266 61.879 62.100 0.074 0.000 1.009 28 T CB 1.704 70.664 68.868 0.153 0.000 1.203 28 T HN 1.192 nan 8.240 nan 0.000 0.518 29 G N -0.410 108.440 108.800 0.082 0.000 3.341 29 G HA2 0.557 4.517 3.960 0.000 0.000 0.186 29 G HA3 0.557 4.517 3.960 0.000 0.000 0.186 29 G C 0.847 175.796 174.900 0.081 0.000 1.430 29 G CA 0.026 45.160 45.100 0.057 0.000 0.961 29 G HN 1.008 nan 8.290 nan 0.000 0.767 30 A N -0.481 122.385 122.820 0.076 0.000 2.218 30 A HA 0.485 4.805 4.320 0.000 0.000 0.209 30 A C 0.790 178.464 177.584 0.150 0.000 1.168 30 A CA 0.682 52.773 52.037 0.091 0.000 0.804 30 A CB -0.094 18.941 19.000 0.058 0.000 0.834 30 A HN 0.412 nan 8.150 nan 0.000 0.482 31 E N -1.265 119.023 120.200 0.147 0.000 2.320 31 E HA 0.635 4.986 4.350 0.000 0.000 0.264 31 E C -1.261 175.475 176.600 0.227 0.000 0.923 31 E CA -0.805 55.679 56.400 0.140 0.000 0.796 31 E CB 1.891 31.591 29.700 -0.000 0.000 1.262 31 E HN 0.367 nan 8.360 nan 0.000 0.428 32 F N -1.118 118.848 119.950 0.027 0.000 2.662 32 F HA 0.894 5.421 4.527 0.000 0.000 0.312 32 F C -1.328 174.488 175.800 0.027 0.000 1.113 32 F CA -1.041 56.987 58.000 0.047 0.000 0.951 32 F CB 1.279 40.299 39.000 0.034 0.000 1.344 32 F HN 0.524 nan 8.300 nan 0.000 0.462 33 A N 0.802 123.758 122.820 0.226 0.000 2.599 33 A HA 0.817 5.137 4.320 0.000 0.000 0.294 33 A C -1.442 176.138 177.584 -0.007 0.000 1.055 33 A CA -0.547 51.491 52.037 0.002 0.000 0.683 33 A CB 0.700 19.558 19.000 -0.237 0.000 1.278 33 A HN 1.971 nan 8.150 nan 0.000 0.412 34 A N 1.424 124.212 122.820 -0.053 0.000 2.401 34 A HA 0.618 4.938 4.320 0.000 0.000 0.259 34 A C -0.283 177.187 177.584 -0.190 0.000 1.103 34 A CA -0.010 52.016 52.037 -0.019 0.000 0.789 34 A CB -0.068 18.926 19.000 -0.010 0.000 1.035 34 A HN 0.759 nan 8.150 nan 0.000 0.491 35 H N 2.236 121.298 119.070 -0.014 0.000 2.991 35 H HA 0.333 4.889 4.556 0.000 0.000 0.304 35 H C -0.993 174.294 175.328 -0.069 0.000 1.040 35 H CA -0.282 55.741 56.048 -0.041 0.000 1.410 35 H CB 1.071 30.810 29.762 -0.038 0.000 1.529 35 H HN 0.801 nan 8.280 nan 0.000 0.509 36 E N 2.005 122.193 120.200 -0.021 0.000 2.256 36 E HA 0.453 4.803 4.350 0.000 0.000 0.267 36 E C -0.775 175.750 176.600 -0.125 0.000 0.892 36 E CA -1.020 55.343 56.400 -0.061 0.000 0.775 36 E CB 3.416 33.090 29.700 -0.042 0.000 1.207 36 E HN 0.129 nan 8.360 nan 0.000 0.420 37 V N 3.554 123.358 119.914 -0.183 0.000 2.417 37 V HA 0.106 4.227 4.120 0.000 0.000 0.291 37 V C 0.124 176.139 176.094 -0.133 0.000 1.024 37 V CA -0.342 61.799 62.300 -0.265 0.000 0.861 37 V CB 1.407 32.884 31.823 -0.577 0.000 0.985 37 V HN 0.634 nan 8.190 nan 0.000 0.436 38 L N 3.814 124.990 121.223 -0.077 0.000 2.416 38 L HA 0.285 4.625 4.340 0.000 0.000 0.216 38 L C 0.880 177.772 176.870 0.036 0.000 1.098 38 L CA 0.832 55.664 54.840 -0.013 0.000 0.840 38 L CB -0.050 42.006 42.059 -0.005 0.000 0.981 38 L HN 0.871 nan 8.230 nan 0.000 0.462 39 S N -3.367 112.374 115.700 0.067 0.000 2.595 39 S HA 0.530 5.000 4.470 0.000 0.000 0.270 39 S C -2.053 172.739 174.600 0.320 0.000 1.145 39 S CA -0.887 57.416 58.200 0.173 0.000 0.825 39 S CB 1.663 64.957 63.200 0.156 0.000 1.107 39 S HN 0.054 nan 8.310 nan 0.000 0.461 40 W N 1.531 122.932 121.300 0.168 0.000 3.439 40 W HA 0.691 5.352 4.660 0.001 0.000 0.323 40 W C -2.651 174.034 176.519 0.276 0.000 1.174 40 W CA -1.402 56.091 57.345 0.248 0.000 1.224 40 W CB 1.332 30.970 29.460 0.295 0.000 1.348 40 W HN 0.901 nan 8.180 nan 0.000 0.498 41 Y N 7.365 127.899 120.300 0.391 0.000 2.442 41 Y HA 0.739 5.289 4.550 0.000 0.000 0.344 41 Y C -2.204 173.827 175.900 0.218 0.000 0.976 41 Y CA -2.068 56.135 58.100 0.171 0.000 1.040 41 Y CB 1.545 40.098 38.460 0.156 0.000 1.228 41 Y HN 0.295 nan 8.280 nan 0.000 0.451 42 F N 6.433 125.773 119.950 -1.017 0.000 2.591 42 F HA 0.519 5.046 4.527 0.000 0.000 0.309 42 F C -1.900 173.507 175.800 -0.655 0.000 1.098 42 F CA -0.434 57.090 58.000 -0.794 0.000 0.937 42 F CB 1.506 40.215 39.000 -0.486 0.000 1.250 42 F HN 0.752 nan 8.300 nan 0.000 0.447 43 H N 3.521 121.927 119.070 -1.106 0.000 2.759 43 H HA 0.621 5.177 4.556 0.001 0.000 0.354 43 H C -1.832 172.965 175.328 -0.885 0.000 1.074 43 H CA -0.402 55.247 56.048 -0.665 0.000 1.226 43 H CB 2.054 31.672 29.762 -0.239 0.000 1.648 43 H HN 0.789 nan 8.280 nan 0.000 0.529 44 S N 3.947 118.936 115.700 -1.185 0.000 2.569 44 S HA 0.453 4.924 4.470 0.000 0.000 0.280 44 S C -0.945 173.282 174.600 -0.621 0.000 1.111 44 S CA -0.971 56.735 58.200 -0.823 0.000 0.887 44 S CB 3.212 66.151 63.200 -0.435 0.000 1.095 44 S HN 0.761 nan 8.310 nan 0.000 0.476 45 E N 0.621 120.587 120.200 -0.391 0.000 2.314 45 E HA 0.598 4.948 4.350 0.000 0.000 0.272 45 E C -2.196 174.320 176.600 -0.140 0.000 0.884 45 E CA -0.860 55.412 56.400 -0.214 0.000 0.753 45 E CB 2.041 31.659 29.700 -0.137 0.000 1.213 45 E HN 0.655 nan 8.360 nan 0.000 0.432 46 L N 3.127 124.287 121.223 -0.105 0.000 2.406 46 L HA 0.690 5.031 4.340 0.000 0.000 0.272 46 L C -0.649 176.183 176.870 -0.064 0.000 0.980 46 L CA -0.230 54.552 54.840 -0.095 0.000 0.831 46 L CB 1.385 43.367 42.059 -0.128 0.000 1.253 46 L HN 0.675 nan 8.230 nan 0.000 0.406 47 A N 0.000 122.791 122.820 -0.049 0.000 0.000 47 A HA 0.000 4.320 4.320 0.000 0.000 0.000 47 A CA 0.000 52.018 52.037 -0.032 0.000 0.000 47 A CB 0.000 18.985 19.000 -0.025 0.000 0.000 47 A HN 0.000 nan 8.150 nan 0.000 0.000