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 2izy_1_F DATA FIRST_RESID 5 DATA SEQUENCE IQIPPGLTEL LQGYTVEVLR QQPPDLVDFA VEYFTRLREA RRGLEHHH 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.117 176.117 0.001 0.000 1.063 5 I CA 0.000 61.301 61.300 0.001 0.000 1.566 5 I CB 0.000 38.001 38.000 0.001 0.000 1.214 6 Q N 1.069 120.870 119.800 0.002 0.000 2.235 6 Q HA 0.122 4.462 4.340 0.000 0.000 0.293 6 Q C -0.498 175.502 176.000 0.001 0.000 1.193 6 Q CA 0.728 56.532 55.803 0.001 0.000 0.631 6 Q CB -3.118 25.620 28.738 0.000 0.000 0.921 6 Q HN 1.942 nan 8.270 nan 0.000 0.333 7 I N 3.229 123.801 120.570 0.003 0.000 2.452 7 I HA 0.348 4.518 4.170 0.000 0.000 0.287 7 I C -0.804 175.316 176.117 0.004 0.000 1.079 7 I CA -1.944 59.358 61.300 0.004 0.000 1.387 7 I CB 0.445 38.450 38.000 0.008 0.000 1.404 7 I HN 0.635 nan 8.210 nan 0.000 0.522 8 P HA 0.197 nan 4.420 nan 0.000 0.269 8 P C -2.596 174.708 177.300 0.007 0.000 1.217 8 P CA -1.003 62.098 63.100 0.002 0.000 0.783 8 P CB -0.618 31.079 31.700 -0.004 0.000 0.898 9 P HA 0.168 nan 4.420 nan 0.000 0.267 9 P C 0.979 178.289 177.300 0.016 0.000 1.209 9 P CA 0.922 64.029 63.100 0.012 0.000 0.763 9 P CB 0.075 31.781 31.700 0.010 0.000 0.816 10 G N 2.133 110.947 108.800 0.024 0.000 2.234 10 G HA2 -0.316 3.644 3.960 0.000 0.000 0.235 10 G HA3 -0.316 3.644 3.960 0.000 0.000 0.235 10 G C 0.675 175.602 174.900 0.045 0.000 0.997 10 G CA 0.254 45.374 45.100 0.035 0.000 0.623 10 G HN 0.550 nan 8.290 nan 0.000 0.514 11 L N 2.101 123.344 121.223 0.033 0.000 1.994 11 L HA 0.049 4.389 4.340 0.000 0.000 0.208 11 L C 3.135 180.039 176.870 0.058 0.000 1.071 11 L CA 3.800 58.661 54.840 0.035 0.000 0.745 11 L CB -1.235 40.833 42.059 0.015 0.000 0.892 11 L HN 0.662 nan 8.230 nan 0.000 0.431 12 T N -3.135 111.449 114.554 0.050 0.000 2.708 12 T HA -0.200 4.150 4.350 0.000 0.000 0.266 12 T C 1.699 176.444 174.700 0.075 0.000 1.037 12 T CA 1.403 63.537 62.100 0.057 0.000 1.146 12 T CB -0.639 68.254 68.868 0.042 0.000 0.865 12 T HN 0.341 nan 8.240 nan 0.000 0.435 13 E N 1.458 121.701 120.200 0.072 0.000 2.058 13 E HA -0.006 4.344 4.350 0.000 0.000 0.194 13 E C 2.212 178.889 176.600 0.128 0.000 0.997 13 E CA 0.919 57.370 56.400 0.085 0.000 0.801 13 E CB -0.683 29.060 29.700 0.071 0.000 0.746 13 E HN 0.418 nan 8.360 nan 0.000 0.450 14 L N 0.112 121.426 121.223 0.152 0.000 2.013 14 L HA -0.227 4.113 4.340 0.000 0.000 0.212 14 L C 2.295 179.354 176.870 0.314 0.000 1.073 14 L CA 1.197 56.188 54.840 0.252 0.000 0.753 14 L CB -0.394 41.803 42.059 0.229 0.000 0.890 14 L HN 0.224 nan 8.230 nan 0.000 0.432 15 L N -1.208 120.155 121.223 0.233 0.000 2.156 15 L HA -0.198 4.142 4.340 0.000 0.000 0.208 15 L C 2.537 179.525 176.870 0.196 0.000 1.095 15 L CA 0.978 55.968 54.840 0.249 0.000 0.770 15 L CB -0.425 41.734 42.059 0.167 0.000 0.914 15 L HN 0.348 nan 8.230 nan 0.000 0.439 16 Q N -0.064 119.814 119.800 0.130 0.000 2.083 16 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 16 Q C 2.366 178.394 176.000 0.048 0.000 0.969 16 Q CA 1.330 57.177 55.803 0.074 0.000 0.838 16 Q CB -0.334 28.439 28.738 0.059 0.000 0.900 16 Q HN 0.561 nan 8.270 nan 0.000 0.436 17 G N 0.290 109.146 108.800 0.093 0.000 2.446 17 G HA2 -0.332 3.628 3.960 0.000 0.000 0.217 17 G HA3 -0.332 3.628 3.960 0.000 0.000 0.217 17 G C 1.205 176.014 174.900 -0.152 0.000 1.168 17 G CA 1.045 46.199 45.100 0.090 0.000 0.771 17 G HN 0.398 nan 8.290 nan 0.000 0.551 18 Y N 1.930 121.986 120.300 -0.406 0.000 2.145 18 Y HA -0.144 4.406 4.550 0.000 0.000 0.286 18 Y C 3.062 178.745 175.900 -0.362 0.000 1.145 18 Y CA 2.255 59.849 58.100 -0.843 0.000 1.148 18 Y CB -0.639 37.538 38.460 -0.472 0.000 0.981 18 Y HN 0.191 nan 8.280 nan 0.000 0.507 19 T N -0.181 114.231 114.554 -0.237 0.000 2.684 19 T HA -0.231 4.119 4.350 0.000 0.000 0.267 19 T C 2.051 176.612 174.700 -0.231 0.000 1.036 19 T CA 1.758 63.713 62.100 -0.243 0.000 1.148 19 T CB -1.014 67.822 68.868 -0.054 0.000 0.863 19 T HN 0.304 nan 8.240 nan 0.000 0.436 20 V N 1.499 121.320 119.914 -0.154 0.000 2.469 20 V HA -0.148 3.972 4.120 0.000 0.000 0.251 20 V C 2.351 178.361 176.094 -0.140 0.000 1.064 20 V CA 1.790 64.023 62.300 -0.113 0.000 1.066 20 V CB -0.388 31.404 31.823 -0.051 0.000 0.667 20 V HN 0.381 nan 8.190 nan 0.000 0.461 21 E N -0.446 119.642 120.200 -0.187 0.000 2.170 21 E HA -0.045 4.306 4.350 0.000 0.000 0.191 21 E C 2.216 178.639 176.600 -0.295 0.000 0.981 21 E CA 1.080 57.402 56.400 -0.129 0.000 0.830 21 E CB -0.333 29.403 29.700 0.059 0.000 0.775 21 E HN 0.535 nan 8.360 nan 0.000 0.470 22 V N 1.359 121.034 119.914 -0.398 0.000 2.295 22 V HA -0.251 3.869 4.120 0.000 0.000 0.246 22 V C 2.324 178.215 176.094 -0.338 0.000 1.049 22 V CA 1.308 63.311 62.300 -0.495 0.000 1.024 22 V CB -0.451 31.074 31.823 -0.497 0.000 0.648 22 V HN 0.178 nan 8.190 nan 0.000 0.447 23 L N -0.176 120.902 121.223 -0.242 0.000 2.079 23 L HA -0.149 4.191 4.340 0.000 0.000 0.210 23 L C 2.502 179.281 176.870 -0.153 0.000 1.081 23 L CA 1.973 56.713 54.840 -0.166 0.000 0.752 23 L CB -1.167 40.819 42.059 -0.121 0.000 0.896 23 L HN 0.342 nan 8.230 nan 0.000 0.433 24 R N -0.244 120.162 120.500 -0.156 0.000 2.057 24 R HA -0.085 4.255 4.340 0.000 0.000 0.229 24 R C 2.093 178.303 176.300 -0.149 0.000 1.136 24 R CA 1.485 57.512 56.100 -0.122 0.000 0.952 24 R CB -0.264 29.985 30.300 -0.086 0.000 0.848 24 R HN 0.446 nan 8.270 nan 0.000 0.430 25 Q N 0.148 119.810 119.800 -0.230 0.000 2.424 25 Q HA 0.061 4.401 4.340 0.000 0.000 0.204 25 Q C -0.405 175.425 176.000 -0.284 0.000 0.933 25 Q CA 0.130 55.776 55.803 -0.261 0.000 0.929 25 Q CB 0.467 28.988 28.738 -0.361 0.000 1.037 25 Q HN 0.365 nan 8.270 nan 0.000 0.511 26 Q N 1.506 121.134 119.800 -0.288 0.000 2.426 26 Q HA -0.158 4.182 4.340 0.000 0.000 0.359 26 Q C -2.291 173.563 176.000 -0.243 0.000 1.381 26 Q CA -0.164 55.499 55.803 -0.233 0.000 1.060 26 Q CB -0.975 27.675 28.738 -0.146 0.000 1.253 26 Q HN 0.343 nan 8.270 nan 0.000 0.363 27 P HA 0.049 nan 4.420 nan 0.000 0.275 27 P C -1.830 175.397 177.300 -0.123 0.000 1.227 27 P CA -1.173 61.763 63.100 -0.274 0.000 0.781 27 P CB 0.690 32.124 31.700 -0.443 0.000 0.906 28 P HA -0.048 nan 4.420 nan 0.000 0.221 28 P C -0.099 177.205 177.300 0.007 0.000 1.150 28 P CA 1.309 64.395 63.100 -0.023 0.000 0.800 28 P CB 0.322 32.016 31.700 -0.009 0.000 0.787 29 D N -1.165 119.258 120.400 0.038 0.000 2.620 29 D HA 0.221 4.861 4.640 0.000 0.000 0.252 29 D C 1.144 177.529 176.300 0.143 0.000 1.207 29 D CA -0.470 53.576 54.000 0.077 0.000 0.884 29 D CB 1.036 41.884 40.800 0.080 0.000 1.262 29 D HN -0.273 nan 8.370 nan 0.000 0.552 30 L N 2.686 123.998 121.223 0.149 0.000 2.083 30 L HA -0.102 4.238 4.340 0.000 0.000 0.209 30 L C 2.043 179.108 176.870 0.324 0.000 1.083 30 L CA 0.661 55.653 54.840 0.253 0.000 0.752 30 L CB -0.313 41.871 42.059 0.208 0.000 0.899 30 L HN 0.423 nan 8.230 nan 0.000 0.433 31 V N -0.458 119.580 119.914 0.206 0.000 2.307 31 V HA -0.257 3.863 4.120 0.000 0.000 0.245 31 V C 2.166 178.358 176.094 0.164 0.000 1.045 31 V CA 1.785 64.182 62.300 0.161 0.000 1.024 31 V CB -0.484 31.399 31.823 0.100 0.000 0.651 31 V HN 0.392 nan 8.190 nan 0.000 0.449 32 D N -0.309 120.189 120.400 0.163 0.000 2.116 32 D HA -0.209 4.432 4.640 0.000 0.000 0.193 32 D C 1.915 178.341 176.300 0.211 0.000 0.998 32 D CA 1.507 55.601 54.000 0.156 0.000 0.836 32 D CB -0.321 40.564 40.800 0.142 0.000 0.951 32 D HN 0.425 nan 8.370 nan 0.000 0.449 33 F N 1.537 121.569 119.950 0.136 0.000 2.171 33 F HA -0.122 4.405 4.527 0.000 0.000 0.300 33 F C 2.173 178.145 175.800 0.286 0.000 1.090 33 F CA 1.266 59.370 58.000 0.174 0.000 1.293 33 F CB -0.419 38.659 39.000 0.131 0.000 1.013 33 F HN -0.073 nan 8.300 nan 0.000 0.486 34 A N 0.060 123.034 122.820 0.256 0.000 1.859 34 A HA -0.196 4.124 4.320 0.000 0.000 0.217 34 A C 2.358 180.022 177.584 0.135 0.000 1.198 34 A CA 2.461 54.558 52.037 0.100 0.000 0.629 34 A CB -1.474 17.541 19.000 0.025 0.000 0.830 34 A HN 0.246 nan 8.150 nan 0.000 0.446 35 V N 0.174 120.152 119.914 0.106 0.000 2.282 35 V HA -0.329 3.791 4.120 0.000 0.000 0.249 35 V C 2.583 178.697 176.094 0.034 0.000 1.057 35 V CA 2.542 64.892 62.300 0.082 0.000 1.032 35 V CB -0.854 31.003 31.823 0.058 0.000 0.645 35 V HN 0.792 nan 8.190 nan 0.000 0.447 36 E N -0.771 119.421 120.200 -0.014 0.000 2.051 36 E HA -0.282 4.068 4.350 0.000 0.000 0.192 36 E C 2.240 178.736 176.600 -0.173 0.000 0.991 36 E CA 1.859 58.222 56.400 -0.062 0.000 0.799 36 E CB -0.297 29.401 29.700 -0.003 0.000 0.748 36 E HN 0.709 nan 8.360 nan 0.000 0.449 37 Y N -0.053 119.929 120.300 -0.530 0.000 2.163 37 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 37 Y C 1.806 177.442 175.900 -0.439 0.000 1.136 37 Y CA 1.938 59.659 58.100 -0.633 0.000 1.147 37 Y CB -0.375 37.475 38.460 -1.016 0.000 0.987 37 Y HN 0.038 nan 8.280 nan 0.000 0.509 38 F N -0.248 119.620 119.950 -0.138 0.000 2.325 38 F HA -0.136 4.391 4.527 0.000 0.000 0.299 38 F C 2.412 178.103 175.800 -0.182 0.000 1.090 38 F CA 1.642 59.536 58.000 -0.177 0.000 1.392 38 F CB -1.081 37.874 39.000 -0.075 0.000 1.053 38 F HN -0.044 nan 8.300 nan 0.000 0.521 39 T N -0.159 114.397 114.554 0.002 0.000 2.746 39 T HA -0.148 4.202 4.350 0.000 0.000 0.267 39 T C 2.129 176.778 174.700 -0.085 0.000 1.039 39 T CA 1.192 63.274 62.100 -0.029 0.000 1.142 39 T CB -0.196 68.661 68.868 -0.018 0.000 0.866 39 T HN 0.197 nan 8.240 nan 0.000 0.444 40 R N 0.245 120.653 120.500 -0.154 0.000 2.075 40 R HA 0.019 4.359 4.340 0.000 0.000 0.232 40 R C 2.427 178.599 176.300 -0.214 0.000 1.126 40 R CA 0.893 56.890 56.100 -0.172 0.000 0.963 40 R CB -0.650 29.537 30.300 -0.187 0.000 0.858 40 R HN 0.239 nan 8.270 nan 0.000 0.435 41 L N 1.480 122.495 121.223 -0.346 0.000 2.012 41 L HA -0.204 4.136 4.340 0.000 0.000 0.210 41 L C 2.495 179.289 176.870 -0.127 0.000 1.073 41 L CA 1.783 56.444 54.840 -0.300 0.000 0.748 41 L CB -0.492 41.326 42.059 -0.402 0.000 0.891 41 L HN 0.031 nan 8.230 nan 0.000 0.431 42 R N -0.420 120.033 120.500 -0.077 0.000 2.091 42 R HA -0.242 4.098 4.340 0.000 0.000 0.238 42 R C 2.318 178.595 176.300 -0.039 0.000 1.136 42 R CA 1.966 58.045 56.100 -0.036 0.000 0.959 42 R CB -0.412 29.878 30.300 -0.017 0.000 0.856 42 R HN 0.707 nan 8.270 nan 0.000 0.437 43 E N -0.113 120.057 120.200 -0.050 0.000 2.107 43 E HA -0.152 4.198 4.350 0.000 0.000 0.191 43 E C 1.757 178.335 176.600 -0.037 0.000 0.982 43 E CA 1.008 57.385 56.400 -0.038 0.000 0.809 43 E CB -0.109 29.568 29.700 -0.039 0.000 0.756 43 E HN 0.438 nan 8.360 nan 0.000 0.459 44 A N 1.990 124.777 122.820 -0.056 0.000 1.908 44 A HA -0.214 4.106 4.320 0.000 0.000 0.218 44 A C 2.296 179.860 177.584 -0.033 0.000 1.181 44 A CA 1.671 53.679 52.037 -0.049 0.000 0.627 44 A CB -0.660 18.296 19.000 -0.072 0.000 0.818 44 A HN 0.292 nan 8.150 nan 0.000 0.445 45 R N -0.457 120.023 120.500 -0.033 0.000 2.073 45 R HA -0.144 4.196 4.340 0.000 0.000 0.234 45 R C 2.424 178.720 176.300 -0.006 0.000 1.134 45 R CA 1.647 57.737 56.100 -0.017 0.000 0.952 45 R CB -0.284 30.008 30.300 -0.013 0.000 0.850 45 R HN 0.533 nan 8.270 nan 0.000 0.433 46 R N -0.592 119.904 120.500 -0.007 0.000 2.103 46 R HA -0.135 4.205 4.340 0.000 0.000 0.242 46 R C 2.386 178.693 176.300 0.010 0.000 1.142 46 R CA 1.549 57.650 56.100 0.000 0.000 0.960 46 R CB -0.669 29.629 30.300 -0.004 0.000 0.858 46 R HN 0.440 nan 8.270 nan 0.000 0.439 47 G N 0.862 109.667 108.800 0.008 0.000 2.418 47 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 47 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 47 G C 1.424 176.350 174.900 0.043 0.000 1.158 47 G CA 0.478 45.592 45.100 0.023 0.000 0.771 47 G HN 0.142 nan 8.290 nan 0.000 0.545 48 L N -0.077 121.157 121.223 0.019 0.000 2.093 48 L HA -0.011 4.329 4.340 0.000 0.000 0.208 48 L C 2.877 179.779 176.870 0.053 0.000 1.085 48 L CA 1.113 55.964 54.840 0.019 0.000 0.755 48 L CB -0.273 41.779 42.059 -0.012 0.000 0.904 48 L HN 0.283 nan 8.230 nan 0.000 0.435 49 E N -1.209 119.014 120.200 0.037 0.000 2.208 49 E HA -0.205 4.145 4.350 0.000 0.000 0.193 49 E C 2.261 178.888 176.600 0.044 0.000 0.988 49 E CA 1.050 57.472 56.400 0.036 0.000 0.828 49 E CB -0.206 29.505 29.700 0.019 0.000 0.763 49 E HN 0.759 nan 8.360 nan 0.000 0.478 50 H N -0.297 118.803 119.070 0.050 0.000 2.436 50 H HA -0.002 4.554 4.556 0.000 0.000 0.294 50 H C 1.784 177.143 175.328 0.052 0.000 1.048 50 H CA 1.575 57.647 56.048 0.040 0.000 1.353 50 H CB -0.838 28.942 29.762 0.030 0.000 1.414 50 H HN 0.256 nan 8.280 nan 0.000 0.536 51 H N -0.201 118.867 119.070 -0.004 0.000 2.387 51 H HA -0.003 4.553 4.556 0.000 0.000 0.299 51 H C 1.612 176.939 175.328 -0.002 0.000 1.099 51 H CA 1.829 57.876 56.048 -0.003 0.000 1.315 51 H CB -0.566 29.194 29.762 -0.003 0.000 1.380 51 H HN 0.962 nan 8.280 nan 0.000 0.513 52 H N 0.000 119.144 119.070 0.123 0.000 2.539 52 H HA 0.000 4.556 4.556 0.000 0.000 0.296 52 H CA 0.000 56.088 56.048 0.067 0.000 1.023 52 H CB 0.000 29.804 29.762 0.070 0.000 1.292 52 H HN 0.000 nan 8.280 nan 0.000 0.496