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 2l11_1_A DATA FIRST_RESID 1 DATA SEQUENCE GEFVVEKVLD RRVVNGKVEY FLKWKGFTDA DNTWEPEENL DCPELIEAFL DATA SEQUENCE NSQK 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.445 3.960 -0.858 0.000 0.244 1 G C 0.000 174.293 174.900 -1.012 0.000 0.946 1 G CA 0.000 44.705 45.100 -0.658 0.000 0.502 2 E N 4.547 124.303 120.200 -0.739 0.000 2.055 2 E HA 0.202 4.338 4.350 -0.357 0.000 0.274 2 E C -1.056 175.290 176.600 -0.424 0.000 0.949 2 E CA -0.676 55.451 56.400 -0.455 0.000 0.775 2 E CB 0.324 29.916 29.700 -0.179 0.000 1.097 2 E HN 0.055 8.095 8.360 -0.533 0.000 0.404 3 F N 3.630 123.659 119.950 0.132 0.000 2.458 3 F HA 0.158 4.746 4.527 0.102 0.000 0.330 3 F C -0.298 175.715 175.800 0.355 0.000 1.082 3 F CA -1.425 56.673 58.000 0.165 0.000 0.995 3 F CB 1.259 40.261 39.000 0.004 0.000 1.170 3 F HN 0.211 8.479 8.300 -0.052 0.000 0.478 4 V N 4.772 124.956 119.914 0.451 0.000 2.439 4 V HA 0.100 4.383 4.120 0.272 0.000 0.271 4 V C -1.397 174.984 176.094 0.477 0.000 1.040 4 V CA -0.307 62.197 62.300 0.340 0.000 1.002 4 V CB 0.939 32.865 31.823 0.171 0.000 1.000 4 V HN 0.233 8.646 8.190 0.371 0.000 0.477 5 V N 7.930 128.017 119.914 0.289 0.000 2.509 5 V HA 0.098 4.268 4.120 0.084 0.000 0.284 5 V C -1.023 175.050 176.094 -0.036 0.000 1.047 5 V CA -1.062 61.235 62.300 -0.005 0.000 0.952 5 V CB 2.150 33.723 31.823 -0.416 0.000 0.988 5 V HN 0.342 8.663 8.190 0.217 0.000 0.469 6 E N 8.872 129.033 120.200 -0.065 0.000 2.042 6 E HA -0.071 4.264 4.350 -0.025 0.000 0.189 6 E C -0.780 175.759 176.600 -0.102 0.000 0.974 6 E CA 2.215 58.580 56.400 -0.058 0.000 0.806 6 E CB 0.972 30.648 29.700 -0.040 0.000 0.769 6 E HN 0.503 8.850 8.360 -0.082 -0.036 0.451 7 K N -6.365 113.933 120.400 -0.171 0.000 2.615 7 K HA 0.190 4.426 4.320 -0.140 0.000 0.291 7 K C -2.742 173.701 176.600 -0.261 0.000 1.017 7 K CA -1.513 54.674 56.287 -0.167 0.000 0.882 7 K CB 2.963 35.401 32.500 -0.104 0.000 1.522 7 K HN -0.405 7.711 8.250 -0.224 0.000 0.412 8 V N -0.567 119.207 119.914 -0.233 0.000 2.532 8 V HA -0.103 3.765 4.120 -0.420 0.000 0.295 8 V C -0.574 175.349 176.094 -0.285 0.000 1.041 8 V CA -0.077 62.011 62.300 -0.354 0.000 0.926 8 V CB 1.188 32.729 31.823 -0.469 0.000 0.992 8 V HN 0.246 8.349 8.190 -0.144 0.000 0.457 9 L N 4.717 125.719 121.223 -0.367 0.000 2.467 9 L HA 0.222 4.537 4.340 -0.043 0.000 0.213 9 L C 0.136 176.973 176.870 -0.055 0.000 1.053 9 L CA 0.876 55.607 54.840 -0.182 0.000 0.847 9 L CB 1.227 43.116 42.059 -0.283 0.000 1.075 9 L HN 0.798 8.748 8.230 -0.467 0.000 0.479 10 D N -3.433 116.799 120.400 -0.280 0.000 2.615 10 D HA 0.203 5.027 4.640 0.306 0.000 0.267 10 D C -2.371 173.813 176.300 -0.193 0.000 1.236 10 D CA -0.664 53.315 54.000 -0.034 0.000 0.839 10 D CB 3.067 43.957 40.800 0.150 0.000 1.380 10 D HN -0.696 7.410 8.370 -0.439 0.000 0.433 11 R N 0.736 121.331 120.500 0.158 0.000 2.698 11 R HA 0.782 5.272 4.340 -0.030 -0.168 0.275 11 R C -1.905 174.508 176.300 0.188 0.000 1.001 11 R CA -1.399 54.734 56.100 0.054 0.000 0.896 11 R CB 3.211 33.483 30.300 -0.048 0.000 1.218 11 R HN 0.189 8.666 8.270 0.346 0.000 0.462 12 R N 1.724 122.266 120.500 0.070 0.000 2.766 12 R HA 0.374 4.698 4.340 -0.026 0.000 0.270 12 R C -2.546 173.686 176.300 -0.113 0.000 1.035 12 R CA -1.323 54.743 56.100 -0.057 0.000 0.911 12 R CB 3.370 33.536 30.300 -0.223 0.000 1.243 12 R HN 0.729 9.012 8.270 0.021 0.000 0.460 13 V N 0.492 120.338 119.914 -0.112 0.000 2.407 13 V HA 0.594 4.837 4.120 -0.080 -0.171 0.291 13 V C -0.703 175.326 176.094 -0.108 0.000 1.018 13 V CA -0.622 61.624 62.300 -0.089 0.000 0.842 13 V CB 1.799 33.590 31.823 -0.054 0.000 0.996 13 V HN 0.302 8.425 8.190 -0.111 0.000 0.426 14 V N 9.024 128.875 119.914 -0.105 0.000 2.409 14 V HA 0.182 4.235 4.120 -0.112 0.000 0.291 14 V C -0.680 175.377 176.094 -0.061 0.000 1.020 14 V CA -1.055 61.181 62.300 -0.107 0.000 0.848 14 V CB 1.781 33.516 31.823 -0.148 0.000 0.990 14 V HN 0.576 8.714 8.190 -0.086 0.000 0.430 15 N N 7.736 126.405 118.700 -0.052 0.000 2.741 15 N HA -0.331 4.389 4.740 -0.033 0.000 0.251 15 N C -0.039 175.459 175.510 -0.020 0.000 1.112 15 N CA 0.802 53.832 53.050 -0.033 0.000 0.750 15 N CB -1.101 37.370 38.487 -0.027 0.000 1.119 15 N HN 0.970 9.313 8.380 -0.061 0.000 0.561 16 G N -5.140 103.647 108.800 -0.022 0.000 2.268 16 G HA2 -0.397 3.555 3.960 -0.012 0.000 0.240 16 G HA3 -0.397 3.560 3.960 -0.005 0.000 0.240 16 G C -1.076 173.823 174.900 -0.001 0.000 1.010 16 G CA -0.140 44.954 45.100 -0.010 0.000 0.618 16 G HN 0.086 8.319 8.290 -0.033 0.038 0.516 17 K N 2.056 122.456 120.400 0.000 0.000 2.126 17 K HA 0.179 4.517 4.320 0.030 0.000 0.257 17 K C -1.653 174.952 176.600 0.009 0.000 1.007 17 K CA -0.374 55.924 56.287 0.018 0.000 0.928 17 K CB 1.584 34.101 32.500 0.028 0.000 1.013 17 K HN -0.565 7.582 8.250 -0.008 0.099 0.473 18 V N 3.436 123.373 119.914 0.038 0.000 2.334 18 V HA 0.370 4.614 4.120 -0.051 -0.155 0.281 18 V C -1.385 174.737 176.094 0.045 0.000 1.016 18 V CA -1.027 61.273 62.300 -0.000 0.000 0.832 18 V CB 1.153 32.984 31.823 0.013 0.000 0.999 18 V HN -0.178 8.232 8.190 0.071 -0.178 0.439 19 E N 6.941 127.149 120.200 0.013 0.000 2.166 19 E HA 0.301 4.939 4.350 0.291 -0.113 0.275 19 E C -1.572 175.179 176.600 0.252 0.000 0.941 19 E CA -1.655 54.868 56.400 0.205 0.000 0.784 19 E CB 3.062 32.890 29.700 0.215 0.000 1.115 19 E HN 0.191 8.522 8.360 -0.049 0.000 0.399 20 Y N 2.066 122.518 120.300 0.253 0.000 2.331 20 Y HA 0.248 4.967 4.550 0.056 -0.136 0.338 20 Y C -0.448 175.358 175.900 -0.156 0.000 0.992 20 Y CA -1.525 56.587 58.100 0.021 0.000 1.121 20 Y CB 2.016 40.371 38.460 -0.175 0.000 1.184 20 Y HN 0.616 9.109 8.280 0.526 0.103 0.469 21 F N 4.653 124.131 119.950 -0.786 0.000 2.462 21 F HA 0.101 3.862 4.527 -1.277 0.000 0.360 21 F C -1.660 173.738 175.800 -0.670 0.000 1.134 21 F CA -1.938 55.326 58.000 -1.227 0.000 1.148 21 F CB -0.400 37.544 39.000 -1.760 0.000 1.147 21 F HN 0.224 8.111 8.300 -0.497 0.115 0.550 22 L N 6.772 127.617 121.223 -0.629 0.000 2.600 22 L HA 0.118 4.188 4.340 -0.579 -0.077 0.221 22 L C -0.197 176.214 176.870 -0.764 0.000 1.197 22 L CA -0.459 53.958 54.840 -0.704 0.000 0.838 22 L CB 1.617 43.111 42.059 -0.940 0.000 1.474 22 L HN 0.295 8.227 8.230 -0.496 0.000 0.514 23 K N -0.987 119.026 120.400 -0.645 0.000 2.637 23 K HA 0.367 4.444 4.320 -0.405 0.000 0.248 23 K C -1.723 174.675 176.600 -0.338 0.000 0.971 23 K CA -1.823 54.205 56.287 -0.432 0.000 0.858 23 K CB 2.578 34.903 32.500 -0.292 0.000 1.170 23 K HN 0.033 7.904 8.250 -0.631 0.000 0.443 24 W N 4.618 125.883 121.300 -0.057 0.000 2.202 24 W HA -0.161 4.521 4.660 0.037 0.000 0.332 24 W C -0.575 175.955 176.519 0.019 0.000 1.263 24 W CA -0.096 57.273 57.345 0.040 0.000 1.223 24 W CB 0.557 30.133 29.460 0.194 0.000 1.128 24 W HN 0.697 8.923 8.180 0.076 0.000 0.573 25 K N 1.717 122.272 120.400 0.259 0.000 2.166 25 K HA -0.001 4.364 4.320 0.075 0.000 0.201 25 K C 1.429 178.067 176.600 0.064 0.000 1.052 25 K CA 0.723 57.081 56.287 0.119 0.000 0.969 25 K CB 0.739 33.288 32.500 0.082 0.000 0.761 25 K HN -0.032 8.333 8.250 0.327 0.082 0.459 26 G N -1.468 107.367 108.800 0.058 0.000 2.448 26 G HA2 -0.133 3.684 3.960 -0.239 0.000 0.218 26 G HA3 -0.133 3.568 3.960 -0.432 0.000 0.218 26 G C -0.357 174.195 174.900 -0.580 0.000 1.135 26 G CA 1.006 45.927 45.100 -0.299 0.000 0.784 26 G HN -0.566 7.870 8.290 0.242 0.000 0.543 27 F N -1.732 118.223 119.950 0.009 0.000 2.639 27 F HA 0.435 4.909 4.527 -0.087 0.000 0.339 27 F C -0.804 175.008 175.800 0.020 0.000 1.071 27 F CA -2.802 55.166 58.000 -0.054 0.000 0.994 27 F CB 2.943 41.822 39.000 -0.202 0.000 1.341 27 F HN -0.635 7.776 8.300 0.243 0.034 0.498 28 T N -3.445 111.227 114.554 0.197 0.000 2.813 28 T HA -0.004 4.391 4.350 0.074 0.000 0.297 28 T C 0.530 175.291 174.700 0.102 0.000 1.036 28 T CA -0.786 61.378 62.100 0.106 0.000 1.044 28 T CB 0.946 69.854 68.868 0.068 0.000 0.993 28 T HN -0.036 8.339 8.240 0.225 0.000 0.535 29 D N 0.474 120.899 120.400 0.042 0.000 2.219 29 D HA -0.257 4.372 4.640 -0.018 0.000 0.205 29 D C 0.806 177.085 176.300 -0.036 0.000 0.970 29 D CA 2.451 56.445 54.000 -0.010 0.000 0.851 29 D CB -0.655 40.127 40.800 -0.030 0.000 0.943 29 D HN 0.376 8.765 8.370 0.031 0.000 0.488 30 A N -2.070 120.753 122.820 0.005 0.000 2.123 30 A HA -0.154 4.169 4.320 0.005 0.000 0.214 30 A C 0.100 177.707 177.584 0.038 0.000 1.152 30 A CA 1.135 53.183 52.037 0.018 0.000 0.728 30 A CB 0.391 19.410 19.000 0.031 0.000 0.814 30 A HN -0.341 7.795 8.150 0.020 0.026 0.464 31 D N -1.983 118.446 120.400 0.049 0.000 2.349 31 D HA -0.010 4.639 4.640 0.015 0.000 0.224 31 D C -0.803 175.558 176.300 0.103 0.000 1.029 31 D CA 0.106 54.127 54.000 0.035 0.000 0.879 31 D CB 0.093 40.897 40.800 0.007 0.000 0.906 31 D HN -0.511 7.734 8.370 0.059 0.161 0.528 32 N N -1.327 117.441 118.700 0.114 0.000 2.395 32 N HA -0.211 4.798 4.740 0.449 0.000 0.246 32 N C -1.012 174.573 175.510 0.125 0.000 1.246 32 N CA 0.785 53.870 53.050 0.057 0.000 0.879 32 N CB -0.034 38.174 38.487 -0.465 0.000 1.098 32 N HN -0.837 7.480 8.380 0.030 0.081 0.444 33 T N -5.354 109.348 114.554 0.247 0.000 2.883 33 T HA 0.252 4.885 4.350 0.472 0.000 0.301 33 T C -1.468 173.407 174.700 0.291 0.000 1.158 33 T CA -2.023 60.307 62.100 0.383 0.000 1.007 33 T CB 2.274 71.389 68.868 0.410 0.000 1.186 33 T HN -0.497 7.849 8.240 0.175 0.000 0.499 34 W N 2.429 123.947 121.300 0.362 0.000 2.419 34 W HA 0.097 5.116 4.660 0.273 -0.194 0.312 34 W C -0.353 176.279 176.519 0.188 0.000 1.323 34 W CA 0.155 57.642 57.345 0.237 0.000 1.293 34 W CB 0.445 29.966 29.460 0.103 0.000 1.324 34 W HN 0.509 9.049 8.180 0.600 0.000 0.512 35 E N 3.991 124.398 120.200 0.344 0.000 2.210 35 E HA 0.550 5.072 4.350 0.287 0.000 0.266 35 E C -1.956 174.808 176.600 0.274 0.000 0.883 35 E CA -3.782 52.785 56.400 0.277 0.000 0.761 35 E CB 2.397 32.233 29.700 0.226 0.000 1.156 35 E HN 0.494 9.016 8.360 0.270 0.000 0.412 36 P HA 0.409 5.192 4.420 0.288 -0.191 0.274 36 P C 0.642 178.071 177.300 0.215 0.000 1.231 36 P CA -0.709 62.532 63.100 0.234 0.000 0.790 36 P CB 1.004 32.797 31.700 0.156 0.000 0.951 37 E N 1.287 121.651 120.200 0.273 0.000 2.209 37 E HA -0.436 3.941 4.350 0.046 0.000 0.196 37 E C 1.053 177.705 176.600 0.087 0.000 0.993 37 E CA 2.299 58.797 56.400 0.164 0.000 0.819 37 E CB -1.200 28.657 29.700 0.262 0.000 0.745 37 E HN 0.147 8.717 8.360 0.349 0.000 0.477 38 E N -3.060 117.199 120.200 0.098 0.000 2.150 38 E HA -0.238 4.146 4.350 0.057 0.000 0.193 38 E C 0.875 177.512 176.600 0.061 0.000 0.985 38 E CA 1.785 58.226 56.400 0.069 0.000 0.814 38 E CB -0.377 29.363 29.700 0.067 0.000 0.752 38 E HN 0.129 8.532 8.360 0.123 0.031 0.466 39 N N -2.360 116.387 118.700 0.078 0.000 2.392 39 N HA 0.012 4.791 4.740 0.065 0.000 0.177 39 N C -0.755 174.796 175.510 0.068 0.000 1.066 39 N CA 0.387 53.485 53.050 0.080 0.000 0.895 39 N CB 0.855 39.410 38.487 0.114 0.000 0.988 39 N HN -0.502 7.804 8.380 0.097 0.131 0.457 40 L N -0.029 121.217 121.223 0.039 0.000 2.361 40 L HA -0.111 4.228 4.340 -0.001 0.000 0.278 40 L C -0.732 176.126 176.870 -0.020 0.000 1.113 40 L CA 0.498 55.327 54.840 -0.017 0.000 0.849 40 L CB 0.035 42.027 42.059 -0.113 0.000 1.155 40 L HN -0.558 7.592 8.230 0.050 0.109 0.452 41 D N 1.185 121.578 120.400 -0.012 0.000 2.427 41 D HA 0.030 4.662 4.640 -0.013 0.000 0.224 41 D C -0.253 176.028 176.300 -0.032 0.000 1.157 41 D CA -0.370 53.622 54.000 -0.013 0.000 0.828 41 D CB 0.275 41.078 40.800 0.005 0.000 0.974 41 D HN 0.247 8.618 8.370 0.002 0.000 0.498 42 C N -1.364 117.896 119.300 -0.067 0.000 2.248 42 C HA 0.520 4.945 4.460 -0.058 0.000 0.320 42 C C -0.886 174.039 174.990 -0.107 0.000 1.065 42 C CA -5.060 53.906 59.018 -0.086 0.000 1.558 42 C CB 0.680 28.349 27.740 -0.119 0.000 1.787 42 C HN -0.497 7.582 8.230 -0.085 0.101 0.426 43 P HA -0.177 4.200 4.420 -0.072 0.000 0.220 43 P C 0.925 178.196 177.300 -0.048 0.000 1.152 43 P CA 1.777 64.843 63.100 -0.057 0.000 0.812 43 P CB 0.301 31.984 31.700 -0.029 0.000 0.792 44 E N -0.012 120.163 120.200 -0.042 0.000 2.038 44 E HA -0.310 4.030 4.350 -0.017 0.000 0.195 44 E C 2.068 178.650 176.600 -0.030 0.000 1.000 44 E CA 3.263 59.645 56.400 -0.029 0.000 0.803 44 E CB -0.378 29.306 29.700 -0.027 0.000 0.750 44 E HN 0.431 8.766 8.360 -0.043 0.000 0.448 45 L N -3.695 117.490 121.223 -0.063 0.000 2.109 45 L HA -0.300 4.021 4.340 -0.031 0.000 0.207 45 L C 2.234 179.077 176.870 -0.044 0.000 1.086 45 L CA 2.256 57.055 54.840 -0.068 0.000 0.760 45 L CB -0.340 41.637 42.059 -0.136 0.000 0.910 45 L HN -0.211 7.971 8.230 -0.081 0.000 0.437 46 I N -1.015 119.486 120.570 -0.116 0.000 2.202 46 I HA -0.593 3.512 4.170 -0.109 0.000 0.242 46 I C 1.622 177.800 176.117 0.102 0.000 1.091 46 I CA 4.134 65.379 61.300 -0.090 0.000 1.368 46 I CB -0.324 37.531 38.000 -0.242 0.000 1.058 46 I HN -0.790 7.331 8.210 -0.149 0.000 0.410 47 E N -0.001 120.226 120.200 0.046 0.000 2.038 47 E HA -0.448 3.941 4.350 0.065 0.000 0.195 47 E C 2.172 178.809 176.600 0.061 0.000 1.000 47 E CA 3.540 59.972 56.400 0.053 0.000 0.803 47 E CB -0.024 29.689 29.700 0.023 0.000 0.750 47 E HN -0.243 8.118 8.360 0.002 0.000 0.448 48 A N -1.460 121.395 122.820 0.059 0.000 1.933 48 A HA -0.255 4.083 4.320 0.029 0.000 0.218 48 A C 2.010 179.648 177.584 0.089 0.000 1.175 48 A CA 2.953 55.023 52.037 0.055 0.000 0.628 48 A CB -0.877 18.148 19.000 0.042 0.000 0.814 48 A HN -0.189 7.987 8.150 0.044 0.000 0.444 49 F N 0.066 120.019 119.950 0.005 0.000 2.134 49 F HA -0.301 4.238 4.527 0.019 0.000 0.299 49 F C 1.276 177.108 175.800 0.053 0.000 1.097 49 F CA 2.710 60.730 58.000 0.034 0.000 1.264 49 F CB 0.241 39.282 39.000 0.069 0.000 1.001 49 F HN -0.469 7.970 8.300 0.253 0.012 0.479 50 L N -1.861 119.324 121.223 -0.064 0.000 2.093 50 L HA -0.515 3.645 4.340 -0.300 0.000 0.208 50 L C 2.178 178.971 176.870 -0.128 0.000 1.085 50 L CA 2.940 57.699 54.840 -0.134 0.000 0.755 50 L CB -0.704 41.377 42.059 0.036 0.000 0.904 50 L HN -0.290 8.030 8.230 0.149 0.000 0.435 51 N N -0.163 118.497 118.700 -0.067 0.000 2.244 51 N HA -0.206 4.507 4.740 -0.045 0.000 0.183 51 N C 1.851 177.315 175.510 -0.076 0.000 1.016 51 N CA 2.636 55.655 53.050 -0.052 0.000 0.866 51 N CB -0.552 37.924 38.487 -0.019 0.000 0.980 51 N HN 0.033 8.397 8.380 -0.026 0.000 0.430 52 S N 1.199 116.833 115.700 -0.111 0.000 2.383 52 S HA -0.158 4.273 4.470 -0.065 0.000 0.227 52 S C 1.413 175.922 174.600 -0.152 0.000 1.026 52 S CA 2.880 61.013 58.200 -0.112 0.000 0.981 52 S CB -0.091 63.052 63.200 -0.095 0.000 0.818 52 S HN -0.313 7.798 8.310 -0.120 0.127 0.472 53 Q N -1.057 118.592 119.800 -0.251 0.000 2.230 53 Q HA -0.168 4.061 4.340 -0.185 0.000 0.202 53 Q C 0.506 176.433 176.000 -0.122 0.000 0.963 53 Q CA 1.893 57.565 55.803 -0.219 0.000 0.866 53 Q CB 0.595 29.144 28.738 -0.315 0.000 0.931 53 Q HN -0.568 7.414 8.270 -0.335 0.087 0.452 54 K N 0.000 120.339 120.400 -0.102 0.000 2.780 54 K HA 0.000 4.288 4.320 -0.054 0.000 0.191 54 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 54 K CB 0.000 32.470 32.500 -0.051 0.000 1.064 54 K HN 0.000 8.050 8.250 -0.119 0.128 0.543