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 2ysg_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGLPY GWEEAYTADG IKYFINHVTQ TTSWIHPVMS 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 3.968 3.960 0.013 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 S N 0.787 116.494 115.700 0.012 0.000 2.390 2 S HA -0.176 4.299 4.470 0.009 0.000 0.234 2 S C 0.345 174.953 174.600 0.014 0.000 1.063 2 S CA 1.626 59.833 58.200 0.012 0.000 1.108 2 S CB 0.416 63.624 63.200 0.013 0.000 0.975 2 S HN 0.029 8.346 8.310 0.012 0.000 0.442 3 S N -2.266 113.447 115.700 0.020 0.000 2.690 3 S HA 0.117 4.601 4.470 0.023 0.000 0.291 3 S C -0.512 174.106 174.600 0.029 0.000 1.138 3 S CA -1.219 56.997 58.200 0.027 0.000 1.013 3 S CB 2.140 65.362 63.200 0.036 0.000 1.053 3 S HN -0.509 7.816 8.310 0.022 -0.002 0.539 4 G N -0.433 108.385 108.800 0.031 0.000 2.917 4 G HA2 0.120 4.105 3.960 0.042 0.000 0.202 4 G HA3 0.120 4.061 3.960 -0.031 0.000 0.202 4 G C 0.435 175.360 174.900 0.042 0.000 1.302 4 G CA 0.598 45.707 45.100 0.016 0.000 0.685 4 G HN 0.211 8.521 8.290 0.034 0.000 0.914 5 S N 2.019 117.726 115.700 0.012 0.000 2.335 5 S HA -0.124 4.385 4.470 0.065 0.000 0.216 5 S C 0.607 175.330 174.600 0.206 0.000 1.032 5 S CA 1.480 59.738 58.200 0.096 0.000 1.000 5 S CB -0.386 62.847 63.200 0.055 0.000 0.928 5 S HN -0.188 8.119 8.310 -0.005 0.000 0.434 6 S N 1.772 117.542 115.700 0.117 0.000 2.546 6 S HA -0.118 4.410 4.470 0.096 0.000 0.290 6 S C 0.037 174.700 174.600 0.104 0.000 1.262 6 S CA 1.400 59.658 58.200 0.098 0.000 1.083 6 S CB 0.103 63.342 63.200 0.064 0.000 0.859 6 S HN -0.420 7.939 8.310 0.083 0.000 0.495 7 G N 4.845 113.704 108.800 0.098 0.000 2.441 7 G HA2 -0.105 3.895 3.960 0.067 0.000 0.139 7 G HA3 -0.105 3.903 3.960 0.080 0.000 0.139 7 G C -1.151 173.788 174.900 0.066 0.000 1.067 7 G CA -0.481 44.667 45.100 0.080 0.000 0.766 7 G HN -0.129 8.217 8.290 0.093 0.000 0.484 8 L N 0.501 121.763 121.223 0.066 0.000 2.453 8 L HA 0.222 4.534 4.340 -0.047 0.000 0.261 8 L C -0.895 176.016 176.870 0.067 0.000 1.179 8 L CA -1.992 52.870 54.840 0.037 0.000 0.813 8 L CB 0.249 42.361 42.059 0.088 0.000 1.110 8 L HN -0.392 7.883 8.230 0.076 0.000 0.466 9 P HA 0.070 4.569 4.420 0.131 0.000 0.271 9 P C -1.330 176.117 177.300 0.244 0.000 1.218 9 P CA -0.924 62.268 63.100 0.154 0.000 0.780 9 P CB 0.819 32.609 31.700 0.149 0.000 0.901 10 Y N 3.710 124.075 120.300 0.109 0.000 2.802 10 Y HA -0.294 4.310 4.550 0.089 0.000 0.333 10 Y C -0.075 175.884 175.900 0.099 0.000 1.244 10 Y CA 2.146 60.302 58.100 0.092 0.000 1.558 10 Y CB 0.103 38.598 38.460 0.059 0.000 1.233 10 Y HN 0.065 8.532 8.280 0.312 0.000 0.547 11 G N 5.186 113.883 108.800 -0.172 0.000 2.541 11 G HA2 -0.229 3.604 3.960 -0.212 0.000 0.201 11 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.201 11 G C -1.384 173.381 174.900 -0.226 0.000 1.026 11 G CA -0.594 44.426 45.100 -0.134 0.000 0.687 11 G HN -0.123 7.935 8.290 -0.386 0.000 0.492 12 W N 0.050 121.291 121.300 -0.099 0.000 2.283 12 W HA 0.191 4.873 4.660 -0.164 -0.121 0.341 12 W C -0.280 176.136 176.519 -0.172 0.000 1.206 12 W CA 0.106 57.378 57.345 -0.121 0.000 1.294 12 W CB 1.329 30.770 29.460 -0.031 0.000 1.154 12 W HN -0.428 7.850 8.180 0.266 0.061 0.613 13 E N 1.474 121.702 120.200 0.047 0.000 2.307 13 E HA 0.295 4.609 4.350 -0.059 0.000 0.280 13 E C -1.917 174.536 176.600 -0.246 0.000 0.900 13 E CA -0.671 55.659 56.400 -0.116 0.000 0.790 13 E CB 3.304 32.869 29.700 -0.224 0.000 1.261 13 E HN 0.482 8.932 8.360 0.150 0.000 0.405 14 E N 5.491 125.484 120.200 -0.345 0.000 2.130 14 E HA 0.685 4.692 4.350 -0.915 -0.206 0.284 14 E C -1.187 175.010 176.600 -0.672 0.000 1.018 14 E CA -1.340 54.630 56.400 -0.716 0.000 0.817 14 E CB 0.004 29.201 29.700 -0.839 0.000 1.078 14 E HN 0.298 8.525 8.360 -0.222 0.000 0.396 15 A N 4.665 126.911 122.820 -0.956 0.000 2.389 15 A HA 0.375 4.503 4.320 -0.319 0.000 0.293 15 A C -2.400 174.678 177.584 -0.843 0.000 1.186 15 A CA -0.926 50.687 52.037 -0.707 0.000 0.828 15 A CB 2.650 21.322 19.000 -0.547 0.000 1.369 15 A HN 0.291 7.675 8.150 -1.276 0.000 0.446 16 Y N -4.769 115.461 120.300 -0.116 0.000 2.576 16 Y HA 0.960 5.786 4.550 0.159 -0.180 0.346 16 Y C 0.445 176.482 175.900 0.229 0.000 1.018 16 Y CA -1.571 56.585 58.100 0.093 0.000 1.050 16 Y CB 3.548 42.030 38.460 0.037 0.000 1.280 16 Y HN 0.038 8.435 8.280 0.195 0.000 0.474 17 T N -1.444 113.345 114.554 0.392 0.000 2.862 17 T HA 0.180 4.676 4.350 0.244 0.000 0.276 17 T C 0.652 175.460 174.700 0.180 0.000 0.974 17 T CA -2.303 59.949 62.100 0.254 0.000 0.966 17 T CB 1.943 70.924 68.868 0.188 0.000 1.072 17 T HN 0.285 8.767 8.240 0.403 0.000 0.538 18 A N 0.004 122.896 122.820 0.120 0.000 2.125 18 A HA -0.136 4.232 4.320 0.080 0.000 0.219 18 A C 0.622 178.252 177.584 0.078 0.000 1.156 18 A CA 1.931 54.019 52.037 0.084 0.000 0.671 18 A CB -0.184 18.852 19.000 0.060 0.000 0.794 18 A HN 0.380 8.595 8.150 0.107 0.000 0.459 19 D N -2.691 117.766 120.400 0.095 0.000 2.201 19 D HA -0.036 4.640 4.640 0.061 0.000 0.209 19 D C 1.163 177.520 176.300 0.096 0.000 0.961 19 D CA 0.870 54.919 54.000 0.083 0.000 0.861 19 D CB 0.572 41.421 40.800 0.081 0.000 0.997 19 D HN -0.350 8.030 8.370 0.113 0.057 0.486 20 G N -3.677 105.212 108.800 0.147 0.000 2.901 20 G HA2 -0.284 3.766 3.960 0.149 0.000 0.194 20 G HA3 -0.284 3.747 3.960 0.119 0.000 0.194 20 G C -0.440 174.633 174.900 0.288 0.000 1.020 20 G CA -0.011 45.191 45.100 0.170 0.000 0.787 20 G HN -0.729 7.589 8.290 0.177 0.078 0.477 21 I N 1.665 122.387 120.570 0.254 0.000 3.094 21 I HA -0.189 4.127 4.170 0.244 0.000 0.291 21 I C -0.755 175.564 176.117 0.336 0.000 1.250 21 I CA -0.020 61.451 61.300 0.285 0.000 1.401 21 I CB 0.394 38.558 38.000 0.273 0.000 1.343 21 I HN -0.066 8.264 8.210 0.200 0.000 0.599 22 K N 4.459 124.998 120.400 0.232 0.000 2.324 22 K HA 0.717 5.004 4.320 -0.370 -0.189 0.253 22 K C -1.259 175.413 176.600 0.119 0.000 0.932 22 K CA -1.852 54.342 56.287 -0.154 0.000 0.799 22 K CB 2.875 35.061 32.500 -0.523 0.000 1.154 22 K HN -0.157 8.254 8.250 0.267 0.000 0.425 23 Y N -0.104 120.005 120.300 -0.319 0.000 2.609 23 Y HA 0.510 5.095 4.550 0.058 0.000 0.342 23 Y C -2.474 173.158 175.900 -0.446 0.000 1.058 23 Y CA -2.652 55.255 58.100 -0.321 0.000 1.055 23 Y CB 2.422 40.390 38.460 -0.820 0.000 1.292 23 Y HN 0.593 8.455 8.280 -0.696 0.000 0.476 24 F N -1.313 118.528 119.950 -0.182 0.000 2.427 24 F HA 0.353 4.905 4.527 -0.173 -0.129 0.346 24 F C -1.399 174.483 175.800 0.136 0.000 1.120 24 F CA -1.269 56.690 58.000 -0.068 0.000 1.033 24 F CB 1.787 40.748 39.000 -0.064 0.000 1.126 24 F HN 0.146 8.642 8.300 0.327 0.000 0.462 25 I N 2.367 123.044 120.570 0.179 0.000 2.608 25 I HA 0.750 5.155 4.170 0.075 -0.190 0.295 25 I C -2.424 173.508 176.117 -0.308 0.000 1.049 25 I CA -2.495 58.803 61.300 -0.003 0.000 1.063 25 I CB 4.652 42.607 38.000 -0.075 0.000 1.248 25 I HN 0.608 8.827 8.210 0.014 0.000 0.424 26 N N 6.543 124.847 118.700 -0.660 0.000 2.466 26 N HA 0.414 4.744 4.740 -0.941 -0.155 0.294 26 N C 0.011 175.178 175.510 -0.571 0.000 1.129 26 N CA -1.746 50.746 53.050 -0.931 0.000 0.931 26 N CB 2.463 40.126 38.487 -1.373 0.000 1.193 26 N HN -0.011 8.051 8.380 -0.530 0.000 0.500 27 H N 3.592 122.464 119.070 -0.330 0.000 2.557 27 H HA 0.115 4.569 4.556 -0.171 0.000 0.281 27 H C 1.550 176.776 175.328 -0.170 0.000 0.990 27 H CA 2.331 58.257 56.048 -0.204 0.000 1.278 27 H CB 1.125 30.785 29.762 -0.171 0.000 1.451 27 H HN 0.225 8.249 8.280 -0.426 0.000 0.516 28 V N -1.745 118.121 119.914 -0.080 0.000 2.591 28 V HA -0.134 3.976 4.120 -0.016 0.000 0.249 28 V C 0.535 176.573 176.094 -0.093 0.000 1.053 28 V CA 3.198 65.461 62.300 -0.061 0.000 1.068 28 V CB -0.129 31.667 31.823 -0.044 0.000 0.689 28 V HN -0.163 8.219 8.190 -0.164 -0.291 0.462 29 T N -8.393 106.056 114.554 -0.175 0.000 3.023 29 T HA -0.009 4.286 4.350 -0.093 0.000 0.253 29 T C -0.521 174.095 174.700 -0.139 0.000 1.038 29 T CA -1.219 60.791 62.100 -0.149 0.000 0.962 29 T CB 0.567 69.327 68.868 -0.179 0.000 1.018 29 T HN -0.502 7.726 8.240 -0.273 -0.151 0.521 30 Q N -1.666 118.041 119.800 -0.155 0.000 2.423 30 Q HA -0.416 4.058 4.340 -0.116 -0.204 0.332 30 Q C -1.205 174.729 176.000 -0.110 0.000 1.355 30 Q CA 1.002 56.740 55.803 -0.109 0.000 0.947 30 Q CB -1.979 26.731 28.738 -0.047 0.000 1.189 30 Q HN 0.167 8.172 8.270 -0.176 0.159 0.418 31 T N -1.028 113.423 114.554 -0.171 0.000 2.863 31 T HA 0.237 4.551 4.350 -0.060 0.000 0.285 31 T C -1.282 173.375 174.700 -0.072 0.000 1.009 31 T CA -0.729 61.311 62.100 -0.101 0.000 0.989 31 T CB 3.083 71.908 68.868 -0.072 0.000 1.004 31 T HN -0.548 7.526 8.240 -0.281 -0.003 0.455 32 T N 2.471 117.008 114.554 -0.028 0.000 2.743 32 T HA 0.445 4.802 4.350 0.012 0.000 0.292 32 T C -0.658 174.010 174.700 -0.054 0.000 0.972 32 T CA -0.868 61.207 62.100 -0.042 0.000 0.967 32 T CB 0.554 69.346 68.868 -0.127 0.000 0.926 32 T HN 0.290 8.515 8.240 -0.024 0.000 0.459 33 S N 5.447 121.133 115.700 -0.023 0.000 2.579 33 S HA 0.257 4.680 4.470 -0.078 0.000 0.272 33 S C -2.138 172.406 174.600 -0.093 0.000 1.141 33 S CA -0.495 57.689 58.200 -0.026 0.000 0.843 33 S CB 3.114 66.426 63.200 0.186 0.000 1.122 33 S HN 0.766 9.136 8.310 0.100 0.000 0.468 34 W N 1.684 123.089 121.300 0.175 0.000 2.309 34 W HA 0.395 5.318 4.660 0.438 0.000 0.332 34 W C -1.287 175.193 176.519 -0.064 0.000 0.962 34 W CA -1.340 56.121 57.345 0.194 0.000 1.497 34 W CB -0.777 28.782 29.460 0.165 0.000 1.308 34 W HN 0.303 8.761 8.180 0.463 0.000 0.384 35 I N -3.547 116.830 120.570 -0.322 0.000 3.176 35 I HA 0.274 4.237 4.170 -0.345 0.000 0.311 35 I C -2.453 172.726 176.117 -1.563 0.000 1.373 35 I CA -2.653 58.259 61.300 -0.646 0.000 0.938 35 I CB 4.277 42.016 38.000 -0.434 0.000 1.322 35 I HN -0.344 7.588 8.210 -0.463 0.000 0.499 36 H N 1.822 120.301 119.070 -0.985 0.000 2.530 36 H HA 0.435 4.254 4.556 -1.229 0.000 0.246 36 H C -2.134 172.871 175.328 -0.540 0.000 1.346 36 H CA -2.608 52.945 56.048 -0.825 0.000 1.424 36 H CB 0.684 30.227 29.762 -0.364 0.000 1.445 36 H HN 0.241 8.243 8.280 -0.464 0.000 0.511 37 P HA 0.050 4.167 4.420 -0.505 0.000 0.259 37 P C -1.569 175.388 177.300 -0.571 0.000 1.635 37 P CA -0.273 62.411 63.100 -0.692 0.000 1.199 37 P CB -0.786 30.332 31.700 -0.969 0.000 1.850 38 V N 2.795 122.418 119.914 -0.485 0.000 2.808 38 V HA 0.210 4.187 4.120 -0.240 0.000 0.308 38 V C -1.145 174.881 176.094 -0.114 0.000 1.099 38 V CA -1.037 61.075 62.300 -0.313 0.000 0.920 38 V CB 3.485 35.059 31.823 -0.415 0.000 1.014 38 V HN -0.088 7.832 8.190 -0.404 0.027 0.425 39 M N 3.969 123.533 119.600 -0.060 0.000 2.530 39 M HA 0.333 4.804 4.480 -0.015 0.000 0.307 39 M C -0.338 175.963 176.300 0.001 0.000 1.161 39 M CA -0.169 55.117 55.300 -0.022 0.000 0.903 39 M CB 1.249 33.834 32.600 -0.025 0.000 1.711 39 M HN 0.109 8.362 8.290 -0.061 0.000 0.451 40 S N 0.000 115.705 115.700 0.009 0.000 2.498 40 S HA 0.000 4.480 4.470 0.016 0.000 0.327 40 S CA 0.000 58.209 58.200 0.014 0.000 1.107 40 S CB 0.000 63.213 63.200 0.021 0.000 0.593 40 S HN 0.000 8.314 8.310 0.007 0.000 0.517