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 2dwv_1_B DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPLE REGLPPGWER VESSEFGTYY VDHTNKRAQY RHPSGPSSG 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 3.952 3.960 -0.013 0.000 0.244 1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 1 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 2 S N 1.206 116.897 115.700 -0.014 0.000 2.568 2 S HA 0.049 4.511 4.470 -0.014 0.000 0.282 2 S C 0.090 174.684 174.600 -0.010 0.000 1.338 2 S CA 0.362 58.554 58.200 -0.013 0.000 1.045 2 S CB 0.558 63.750 63.200 -0.013 0.000 0.873 2 S HN -0.154 8.147 8.310 -0.015 0.000 0.516 3 S N 5.291 120.986 115.700 -0.009 0.000 3.021 3 S HA 0.236 4.702 4.470 -0.006 0.000 0.252 3 S C -0.463 174.134 174.600 -0.006 0.000 0.996 3 S CA 0.014 58.210 58.200 -0.007 0.000 1.084 3 S CB 0.549 63.745 63.200 -0.007 0.000 1.021 3 S HN 0.496 8.801 8.310 -0.009 0.000 0.566 4 G N 2.957 111.753 108.800 -0.006 0.000 3.768 4 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.109 4 G HA3 -0.045 3.913 3.960 -0.004 0.000 0.109 4 G C -1.329 173.569 174.900 -0.004 0.000 1.126 4 G CA 1.100 46.197 45.100 -0.004 0.000 1.143 4 G HN -0.440 7.846 8.290 -0.007 0.000 0.407 5 S N 0.733 116.430 115.700 -0.005 0.000 2.548 5 S HA 0.276 4.744 4.470 -0.005 0.000 0.286 5 S C -1.160 173.434 174.600 -0.009 0.000 1.098 5 S CA -0.617 57.580 58.200 -0.005 0.000 0.930 5 S CB 2.707 65.906 63.200 -0.002 0.000 1.070 5 S HN -0.215 8.092 8.310 -0.006 0.000 0.480 6 S N 3.390 119.084 115.700 -0.011 0.000 2.549 6 S HA 0.009 4.467 4.470 -0.019 0.000 0.283 6 S C 1.059 175.649 174.600 -0.017 0.000 1.320 6 S CA 0.578 58.768 58.200 -0.017 0.000 1.058 6 S CB 0.522 63.710 63.200 -0.020 0.000 0.882 6 S HN 0.086 8.390 8.310 -0.009 0.000 0.498 7 G N 3.148 111.934 108.800 -0.024 0.000 2.699 7 G HA2 0.030 3.980 3.960 -0.017 0.000 0.246 7 G HA3 0.030 3.970 3.960 -0.034 0.000 0.246 7 G C -0.732 174.152 174.900 -0.026 0.000 1.219 7 G CA -1.246 43.838 45.100 -0.025 0.000 0.866 7 G HN 0.276 8.549 8.290 -0.029 0.000 0.572 8 P HA -0.051 4.375 4.420 0.010 0.000 0.218 8 P C -1.745 175.536 177.300 -0.032 0.000 1.152 8 P CA 0.850 63.949 63.100 -0.002 0.000 0.826 8 P CB 0.521 32.233 31.700 0.019 0.000 0.790 9 L N -9.640 111.531 121.223 -0.086 0.000 2.710 9 L HA 0.438 4.600 4.340 -0.297 0.000 0.260 9 L C -0.531 176.222 176.870 -0.194 0.000 0.993 9 L CA -0.534 54.175 54.840 -0.218 0.000 0.877 9 L CB 1.114 43.032 42.059 -0.235 0.000 1.461 9 L HN -0.785 7.388 8.230 -0.067 0.017 0.413 10 E N 0.115 120.150 120.200 -0.274 0.000 2.526 10 E HA 0.126 4.404 4.350 -0.120 0.000 0.208 10 E C -0.273 176.229 176.600 -0.163 0.000 0.997 10 E CA -0.789 55.506 56.400 -0.176 0.000 0.961 10 E CB 0.400 30.015 29.700 -0.143 0.000 1.030 10 E HN 0.349 8.431 8.360 -0.463 0.000 0.483 11 R N -5.415 114.961 120.500 -0.207 0.000 3.922 11 R HA -0.383 3.885 4.340 -0.120 0.000 0.447 11 R C -1.100 175.141 176.300 -0.098 0.000 1.035 11 R CA 1.641 57.664 56.100 -0.127 0.000 1.289 11 R CB -2.226 28.034 30.300 -0.066 0.000 1.906 11 R HN -0.294 7.727 8.270 -0.309 0.063 0.540 12 E N -0.807 119.317 120.200 -0.126 0.000 2.416 12 E HA 0.013 4.350 4.350 -0.023 0.000 0.254 12 E C 0.870 177.488 176.600 0.029 0.000 1.241 12 E CA -0.032 56.341 56.400 -0.045 0.000 0.969 12 E CB 0.593 30.267 29.700 -0.044 0.000 0.999 12 E HN -0.120 8.016 8.360 -0.199 0.105 0.481 13 G N -1.348 107.491 108.800 0.066 0.000 2.588 13 G HA2 0.075 4.112 3.960 0.128 0.000 0.278 13 G HA3 0.075 4.082 3.960 0.078 0.000 0.278 13 G C -0.648 174.339 174.900 0.146 0.000 1.307 13 G CA -0.624 44.541 45.100 0.108 0.000 1.016 13 G HN -0.100 8.215 8.290 0.041 0.000 0.503 14 L N -0.035 121.254 121.223 0.111 0.000 2.375 14 L HA 0.353 4.663 4.340 -0.049 0.000 0.268 14 L C -1.147 175.752 176.870 0.050 0.000 1.058 14 L CA -2.073 52.792 54.840 0.041 0.000 0.803 14 L CB 0.974 43.087 42.059 0.091 0.000 1.212 14 L HN -0.101 8.196 8.230 0.111 0.000 0.451 15 P HA 0.268 4.717 4.420 0.049 0.000 0.274 15 P C -2.110 175.277 177.300 0.144 0.000 1.246 15 P CA -1.749 61.393 63.100 0.071 0.000 0.795 15 P CB -0.823 30.905 31.700 0.047 0.000 1.006 16 P HA -0.143 4.322 4.420 0.075 0.000 0.270 16 P C 0.104 177.468 177.300 0.107 0.000 1.242 16 P CA 0.787 63.938 63.100 0.086 0.000 0.768 16 P CB -0.880 30.850 31.700 0.051 0.000 0.820 17 G N 2.407 111.258 108.800 0.085 0.000 2.316 17 G HA2 -0.247 3.674 3.960 -0.066 0.000 0.203 17 G HA3 -0.247 3.732 3.960 0.030 0.000 0.203 17 G C -1.140 173.796 174.900 0.059 0.000 0.999 17 G CA -0.481 44.636 45.100 0.028 0.000 0.649 17 G HN 0.226 8.559 8.290 0.073 0.000 0.489 18 W N -0.288 121.036 121.300 0.040 0.000 2.253 18 W HA 0.158 4.984 4.660 0.102 -0.105 0.348 18 W C -0.850 175.718 176.519 0.082 0.000 1.229 18 W CA 0.804 58.187 57.345 0.064 0.000 1.335 18 W CB 1.335 30.797 29.460 0.003 0.000 1.165 18 W HN -0.439 7.905 8.180 0.369 0.058 0.631 19 E N -0.549 119.870 120.200 0.365 0.000 2.383 19 E HA 0.314 4.787 4.350 0.205 0.000 0.275 19 E C -2.100 174.651 176.600 0.252 0.000 0.918 19 E CA -1.650 54.893 56.400 0.239 0.000 0.764 19 E CB 4.295 34.089 29.700 0.157 0.000 1.252 19 E HN 0.173 8.788 8.360 0.425 0.000 0.449 20 R N 3.648 124.223 120.500 0.124 0.000 2.445 20 R HA 0.479 4.891 4.340 -0.098 -0.130 0.308 20 R C -0.882 175.294 176.300 -0.205 0.000 0.961 20 R CA -1.292 54.785 56.100 -0.037 0.000 0.862 20 R CB 1.892 32.211 30.300 0.031 0.000 1.144 20 R HN 0.271 8.600 8.270 0.099 0.000 0.447 21 V N 7.906 127.530 119.914 -0.484 0.000 2.448 21 V HA 0.276 4.211 4.120 -0.308 0.000 0.295 21 V C -1.523 174.271 176.094 -0.500 0.000 1.025 21 V CA -0.928 61.034 62.300 -0.563 0.000 0.859 21 V CB 2.734 33.953 31.823 -1.007 0.000 0.988 21 V HN 1.051 8.730 8.190 -0.670 0.109 0.431 22 E N 6.594 126.653 120.200 -0.234 0.000 2.191 22 E HA 0.552 4.948 4.350 -0.117 -0.116 0.274 22 E C -1.019 175.570 176.600 -0.019 0.000 0.948 22 E CA -1.113 55.220 56.400 -0.110 0.000 0.802 22 E CB 2.605 32.266 29.700 -0.067 0.000 1.137 22 E HN 0.423 8.682 8.360 -0.168 0.000 0.397 23 S N 2.423 118.151 115.700 0.047 0.000 2.843 23 S HA 0.366 4.862 4.470 0.044 0.000 0.301 23 S C -1.007 173.607 174.600 0.023 0.000 1.206 23 S CA -0.570 57.675 58.200 0.075 0.000 0.875 23 S CB 1.713 65.063 63.200 0.249 0.000 1.248 23 S HN 0.657 8.905 8.310 0.044 0.088 0.555 24 S N -0.032 115.640 115.700 -0.047 0.000 2.882 24 S HA 0.116 4.567 4.470 -0.031 0.000 0.258 24 S C -0.071 174.436 174.600 -0.156 0.000 1.081 24 S CA 1.127 59.284 58.200 -0.072 0.000 0.886 24 S CB 0.840 63.999 63.200 -0.068 0.000 0.855 24 S HN 0.203 8.455 8.310 -0.097 0.000 0.467 25 E N 1.159 121.142 120.200 -0.362 0.000 2.204 25 E HA -0.135 4.001 4.350 -0.356 0.000 0.194 25 E C 0.339 176.598 176.600 -0.568 0.000 0.989 25 E CA 1.969 58.001 56.400 -0.613 0.000 0.824 25 E CB 0.197 29.246 29.700 -1.085 0.000 0.756 25 E HN 0.027 8.163 8.360 -0.374 0.000 0.477 26 F N -3.394 116.609 119.950 0.087 0.000 2.747 26 F HA 0.184 4.752 4.527 0.067 0.000 0.305 26 F C 0.428 176.301 175.800 0.120 0.000 1.065 26 F CA 0.078 58.148 58.000 0.118 0.000 1.230 26 F CB 1.369 40.496 39.000 0.212 0.000 1.027 26 F HN -0.748 7.355 8.300 -0.284 0.027 0.607 27 G N -0.280 108.658 108.800 0.231 0.000 4.257 27 G HA2 -0.293 3.792 3.960 0.081 0.000 0.270 27 G HA3 -0.293 3.745 3.960 0.129 0.000 0.270 27 G C -1.451 173.538 174.900 0.148 0.000 1.717 27 G CA 0.387 45.574 45.100 0.145 0.000 1.170 27 G HN -0.177 8.131 8.290 0.171 0.085 0.642 28 T N 4.497 119.157 114.554 0.177 0.000 3.041 28 T HA 0.884 5.373 4.350 -0.057 -0.174 0.321 28 T C -1.616 173.137 174.700 0.088 0.000 1.184 28 T CA -0.027 62.089 62.100 0.028 0.000 1.050 28 T CB 3.102 71.938 68.868 -0.053 0.000 1.159 28 T HN -0.404 7.977 8.240 0.235 0.000 0.469 29 Y N 2.004 122.182 120.300 -0.203 0.000 2.728 29 Y HA 0.326 4.749 4.550 -0.212 0.000 0.330 29 Y C -3.590 171.961 175.900 -0.582 0.000 1.234 29 Y CA -1.803 56.139 58.100 -0.263 0.000 1.070 29 Y CB 1.263 39.694 38.460 -0.049 0.000 1.300 29 Y HN 0.926 8.830 8.280 -0.626 0.000 0.467 30 Y N -5.004 115.459 120.300 0.272 0.000 2.545 30 Y HA 0.682 5.448 4.550 0.125 -0.141 0.348 30 Y C -1.018 175.076 175.900 0.323 0.000 1.002 30 Y CA -1.848 56.403 58.100 0.252 0.000 1.039 30 Y CB 3.766 42.397 38.460 0.284 0.000 1.271 30 Y HN 0.567 9.114 8.280 0.444 0.000 0.467 31 V N -0.675 119.451 119.914 0.353 0.000 2.789 31 V HA 0.506 4.778 4.120 -0.019 -0.163 0.311 31 V C -1.931 173.854 176.094 -0.514 0.000 1.073 31 V CA -1.269 61.023 62.300 -0.013 0.000 0.921 31 V CB 3.935 35.740 31.823 -0.029 0.000 1.009 31 V HN 0.780 9.205 8.190 0.392 0.000 0.426 32 D N 3.097 122.927 120.400 -0.950 0.000 2.233 32 D HA 0.229 3.603 4.640 -2.110 0.000 0.240 32 D C -0.781 175.113 176.300 -0.677 0.000 1.074 32 D CA -1.212 51.957 54.000 -1.384 0.000 0.838 32 D CB 2.551 42.637 40.800 -1.190 0.000 1.124 32 D HN 0.169 8.175 8.370 -0.607 0.000 0.475 33 H N 5.687 124.431 119.070 -0.543 0.000 2.544 33 H HA 0.031 4.446 4.556 -0.235 0.000 0.269 33 H C 1.327 176.521 175.328 -0.223 0.000 0.970 33 H CA 1.970 57.845 56.048 -0.288 0.000 1.219 33 H CB 0.882 30.522 29.762 -0.204 0.000 1.421 33 H HN 0.335 8.321 8.280 -0.489 0.000 0.555 34 T N 0.335 114.799 114.554 -0.151 0.000 2.904 34 T HA -0.131 4.193 4.350 -0.044 0.000 0.267 34 T C 0.623 175.266 174.700 -0.094 0.000 1.059 34 T CA 3.418 65.465 62.100 -0.088 0.000 1.137 34 T CB 0.206 69.038 68.868 -0.060 0.000 0.879 34 T HN 0.293 8.646 8.240 -0.278 -0.280 0.467 35 N N -2.954 115.657 118.700 -0.149 0.000 2.159 35 N HA 0.105 4.796 4.740 -0.081 0.000 0.217 35 N C -1.469 173.953 175.510 -0.147 0.000 1.223 35 N CA -0.049 52.931 53.050 -0.117 0.000 0.896 35 N CB 1.651 40.088 38.487 -0.084 0.000 1.064 35 N HN -0.841 7.583 8.380 -0.232 -0.184 0.518 36 K N -4.032 116.238 120.400 -0.217 0.000 3.077 36 K HA -0.401 3.832 4.320 -0.330 -0.111 0.264 36 K C -0.964 175.517 176.600 -0.199 0.000 1.008 36 K CA 1.047 57.192 56.287 -0.237 0.000 0.740 36 K CB -3.171 29.222 32.500 -0.178 0.000 1.273 36 K HN -0.254 7.840 8.250 -0.260 0.000 0.477 37 R N -2.139 118.237 120.500 -0.208 0.000 2.832 37 R HA 0.217 4.475 4.340 -0.137 0.000 0.271 37 R C -2.054 174.157 176.300 -0.150 0.000 0.996 37 R CA -1.792 54.218 56.100 -0.150 0.000 0.977 37 R CB 3.081 33.324 30.300 -0.094 0.000 1.168 37 R HN -0.804 7.299 8.270 -0.266 0.008 0.482 38 A N 1.120 123.864 122.820 -0.127 0.000 2.355 38 A HA 0.917 5.391 4.320 -0.007 -0.158 0.324 38 A C -1.321 176.182 177.584 -0.135 0.000 1.117 38 A CA -1.492 50.477 52.037 -0.114 0.000 0.785 38 A CB 2.607 21.455 19.000 -0.254 0.000 1.254 38 A HN 0.223 8.289 8.150 -0.140 0.000 0.453 39 Q N 0.403 120.163 119.800 -0.066 0.000 2.534 39 Q HA 0.332 4.481 4.340 -0.319 0.000 0.290 39 Q C -1.697 174.272 176.000 -0.053 0.000 0.991 39 Q CA -0.889 54.851 55.803 -0.105 0.000 0.783 39 Q CB 2.439 31.239 28.738 0.103 0.000 1.470 39 Q HN 0.523 8.857 8.270 0.107 0.000 0.406 40 Y N -1.601 118.866 120.300 0.278 0.000 2.458 40 Y HA 0.085 4.881 4.550 0.410 0.000 0.256 40 Y C -0.124 176.011 175.900 0.392 0.000 1.159 40 Y CA -0.261 58.041 58.100 0.337 0.000 1.261 40 Y CB 0.329 38.905 38.460 0.194 0.000 1.119 40 Y HN 0.480 8.841 8.280 0.134 0.000 0.524 41 R N -3.419 117.282 120.500 0.335 0.000 2.549 41 R HA 0.012 4.462 4.340 0.183 0.000 0.267 41 R C -1.254 174.909 176.300 -0.229 0.000 1.045 41 R CA -1.076 55.099 56.100 0.125 0.000 1.115 41 R CB 1.701 32.038 30.300 0.062 0.000 1.121 41 R HN -0.830 7.595 8.270 0.259 0.000 0.543 42 H N 1.882 120.702 119.070 -0.417 0.000 2.652 42 H HA 0.128 3.849 4.556 -1.392 0.000 0.349 42 H C -1.149 173.810 175.328 -0.616 0.000 1.099 42 H CA -0.651 54.955 56.048 -0.738 0.000 1.417 42 H CB 1.667 31.161 29.762 -0.446 0.000 1.457 42 H HN 0.097 8.354 8.280 -0.039 0.000 0.568 43 P HA 0.004 3.964 4.420 -0.766 0.000 0.273 43 P C -1.522 175.490 177.300 -0.481 0.000 1.250 43 P CA -0.307 62.223 63.100 -0.949 0.000 0.793 43 P CB 0.662 31.284 31.700 -1.796 0.000 1.011 44 S N -0.689 114.803 115.700 -0.346 0.000 2.705 44 S HA 0.067 4.445 4.470 -0.153 0.000 0.280 44 S C -0.561 173.970 174.600 -0.116 0.000 1.174 44 S CA -0.592 57.503 58.200 -0.174 0.000 0.823 44 S CB 2.025 65.158 63.200 -0.111 0.000 1.162 44 S HN -0.134 7.956 8.310 -0.367 0.000 0.487 45 G N -0.816 107.947 108.800 -0.063 0.000 2.331 45 G HA2 -0.056 3.894 3.960 -0.016 0.000 0.402 45 G HA3 -0.056 3.895 3.960 -0.014 0.000 0.402 45 G C -2.803 172.085 174.900 -0.020 0.000 1.275 45 G CA -0.724 44.360 45.100 -0.027 0.000 1.003 45 G HN -0.247 8.007 8.290 -0.059 0.000 0.500 46 P HA 0.548 4.964 4.420 -0.006 0.000 0.276 46 P C -1.097 176.203 177.300 0.001 0.000 1.261 46 P CA -0.506 62.592 63.100 -0.002 0.000 0.800 46 P CB 2.018 33.721 31.700 0.004 0.000 1.066 47 S N -1.851 113.850 115.700 0.001 0.000 2.744 47 S HA 0.149 4.625 4.470 0.010 0.000 0.265 47 S C -0.158 174.446 174.600 0.007 0.000 1.065 47 S CA -0.219 57.983 58.200 0.005 0.000 1.191 47 S CB 0.336 63.536 63.200 -0.000 0.000 1.150 47 S HN 0.215 8.525 8.310 -0.000 0.000 0.646 48 S N 0.352 116.056 115.700 0.005 0.000 2.794 48 S HA 0.680 5.155 4.470 0.007 0.000 0.299 48 S C -0.363 174.240 174.600 0.006 0.000 1.179 48 S CA -0.520 57.684 58.200 0.006 0.000 0.838 48 S CB 2.382 65.584 63.200 0.003 0.000 1.206 48 S HN 0.008 8.320 8.310 0.004 0.000 0.523 49 G N 0.000 108.803 108.800 0.005 0.000 5.446 49 G HA2 0.000 nan 3.960 nan 0.000 0.244 49 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 49 G CA 0.000 45.103 45.100 0.005 0.000 0.502 49 G HN 0.000 8.293 8.290 0.005 0.000 0.925