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 2abz_1_F DATA FIRST_RESID 4 DATA SEQUENCE TPDESFLcYQ PDQVcAFIcR GAAPLPSEGE cNPHPTAPWA RXXXVEWVPX DATA SEQUENCE XTGQcRTTcI PYV 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.696 174.700 -0.006 0.000 1.109 4 T CA 0.000 62.089 62.100 -0.018 0.000 1.349 4 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 5 P HA 0.552 nan 4.420 nan 0.000 0.276 5 P C -1.317 176.022 177.300 0.065 0.000 1.244 5 P CA -0.083 63.035 63.100 0.030 0.000 0.801 5 P CB 0.547 32.260 31.700 0.021 0.000 1.006 6 D N 1.170 121.625 120.400 0.093 0.000 2.256 6 D HA 0.190 4.830 4.640 -0.000 0.000 0.250 6 D C 0.099 176.464 176.300 0.108 0.000 1.093 6 D CA 0.260 54.357 54.000 0.162 0.000 0.882 6 D CB 1.360 42.295 40.800 0.225 0.000 1.185 6 D HN 0.317 nan 8.370 nan 0.000 0.437 7 E N 0.854 121.138 120.200 0.140 0.000 2.187 7 E HA 0.253 4.603 4.350 -0.000 0.000 0.268 7 E C -0.835 175.755 176.600 -0.015 0.000 0.896 7 E CA -0.662 55.738 56.400 0.000 0.000 0.766 7 E CB 1.605 31.296 29.700 -0.014 0.000 1.142 7 E HN 0.410 nan 8.360 nan 0.000 0.408 8 S N 2.872 118.467 115.700 -0.175 0.000 2.578 8 S HA 0.729 5.199 4.470 -0.000 0.000 0.283 8 S C -0.331 174.075 174.600 -0.323 0.000 1.195 8 S CA -0.608 57.543 58.200 -0.083 0.000 1.050 8 S CB 0.698 63.871 63.200 -0.046 0.000 1.012 8 S HN 0.315 nan 8.310 nan 0.000 0.511 9 F N 0.449 120.473 119.950 0.125 0.000 2.588 9 F HA 0.654 5.181 4.527 -0.000 0.000 0.310 9 F C -0.641 175.253 175.800 0.156 0.000 1.082 9 F CA -1.094 56.980 58.000 0.124 0.000 0.929 9 F CB 1.945 40.983 39.000 0.063 0.000 1.254 9 F HN 0.527 nan 8.300 nan 0.000 0.455 10 L N 2.578 123.981 121.223 0.300 0.000 2.356 10 L HA 0.728 5.068 4.340 -0.000 0.000 0.277 10 L C -1.310 175.678 176.870 0.197 0.000 0.996 10 L CA -0.356 54.600 54.840 0.194 0.000 0.822 10 L CB 1.250 43.280 42.059 -0.047 0.000 1.256 10 L HN 0.744 nan 8.230 nan 0.000 0.413 11 c N 3.723 122.469 118.600 0.243 0.000 2.382 11 c HA 0.461 5.031 4.570 -0.000 0.000 0.327 11 c C -0.614 173.624 174.090 0.246 0.000 1.250 11 c CA -0.940 55.514 56.329 0.209 0.000 1.707 11 c CB 0.846 43.474 42.510 0.196 0.000 2.272 11 c HN 0.726 nan 8.230 nan 0.000 0.506 12 Y N 2.409 122.784 120.300 0.125 0.000 2.331 12 Y HA 0.562 5.112 4.550 -0.000 0.000 0.338 12 Y C -0.034 175.950 175.900 0.141 0.000 0.992 12 Y CA 0.036 58.232 58.100 0.160 0.000 1.121 12 Y CB 0.531 39.071 38.460 0.133 0.000 1.184 12 Y HN 0.761 nan 8.280 nan 0.000 0.469 13 Q N 6.847 126.259 119.800 -0.647 0.000 2.413 13 Q HA 0.349 4.689 4.340 -0.000 0.000 0.276 13 Q C -2.132 173.375 176.000 -0.821 0.000 1.099 13 Q CA -2.229 53.190 55.803 -0.640 0.000 0.814 13 Q CB 2.324 30.936 28.738 -0.211 0.000 1.379 13 Q HN 0.460 nan 8.270 nan 0.000 0.436 14 P HA -0.214 nan 4.420 nan 0.000 0.218 14 P C 0.117 177.379 177.300 -0.063 0.000 1.146 14 P CA 1.541 64.493 63.100 -0.247 0.000 0.820 14 P CB 0.253 31.895 31.700 -0.096 0.000 0.778 15 D N -2.572 117.833 120.400 0.009 0.000 2.469 15 D HA 0.028 4.668 4.640 -0.000 0.000 0.213 15 D C 0.461 176.839 176.300 0.130 0.000 1.135 15 D CA 0.099 54.164 54.000 0.107 0.000 0.834 15 D CB -0.024 40.791 40.800 0.026 0.000 1.009 15 D HN 0.287 nan 8.370 nan 0.000 0.507 16 Q N -1.196 118.668 119.800 0.108 0.000 2.647 16 Q HA 0.507 4.847 4.340 -0.000 0.000 0.283 16 Q C -1.920 174.019 176.000 -0.103 0.000 0.943 16 Q CA -1.082 54.664 55.803 -0.094 0.000 0.813 16 Q CB 1.476 30.160 28.738 -0.090 0.000 1.477 16 Q HN -0.135 nan 8.270 nan 0.000 0.393 17 V N 0.997 120.787 119.914 -0.207 0.000 2.417 17 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 17 V C -0.642 175.544 176.094 0.153 0.000 1.024 17 V CA -0.401 61.910 62.300 0.020 0.000 0.861 17 V CB 1.408 33.246 31.823 0.026 0.000 0.985 17 V HN 0.910 nan 8.190 nan 0.000 0.436 18 c N 4.149 122.908 118.600 0.265 0.000 2.417 18 c HA 0.863 5.433 4.570 -0.000 0.000 0.324 18 c C 0.595 174.914 174.090 0.381 0.000 1.240 18 c CA -0.865 55.648 56.329 0.308 0.000 1.632 18 c CB 1.022 43.690 42.510 0.263 0.000 2.241 18 c HN 0.967 nan 8.230 nan 0.000 0.499 19 A N 2.584 125.566 122.820 0.270 0.000 2.292 19 A HA 0.861 5.181 4.320 -0.000 0.000 0.319 19 A C -1.000 176.623 177.584 0.065 0.000 1.206 19 A CA -0.186 51.934 52.037 0.137 0.000 0.835 19 A CB 0.290 19.188 19.000 -0.170 0.000 1.164 19 A HN 0.768 nan 8.150 nan 0.000 0.505 20 F N 1.382 121.389 119.950 0.095 0.000 2.507 20 F HA 0.558 5.085 4.527 -0.000 0.000 0.325 20 F C -0.211 175.678 175.800 0.148 0.000 1.116 20 F CA -0.461 57.597 58.000 0.096 0.000 0.930 20 F CB 2.156 41.222 39.000 0.110 0.000 1.146 20 F HN 0.318 nan 8.300 nan 0.000 0.447 21 I N 3.347 124.020 120.570 0.172 0.000 2.355 21 I HA 0.360 4.530 4.170 -0.000 0.000 0.288 21 I C -0.921 175.367 176.117 0.285 0.000 0.999 21 I CA 0.033 61.442 61.300 0.181 0.000 1.163 21 I CB 0.974 38.976 38.000 0.003 0.000 1.316 21 I HN 0.547 nan 8.210 nan 0.000 0.454 22 c N 5.438 124.315 118.600 0.462 0.000 2.493 22 c HA 0.661 5.231 4.570 -0.000 0.000 0.326 22 c C 0.035 174.383 174.090 0.431 0.000 1.200 22 c CA -1.053 55.570 56.329 0.491 0.000 1.739 22 c CB 1.548 44.302 42.510 0.407 0.000 2.300 22 c HN 0.640 nan 8.230 nan 0.000 0.500 23 R N 0.941 121.657 120.500 0.359 0.000 2.409 23 R HA 0.518 4.858 4.340 -0.000 0.000 0.313 23 R C 0.817 177.181 176.300 0.106 0.000 0.953 23 R CA 0.209 56.404 56.100 0.157 0.000 0.849 23 R CB 1.273 31.555 30.300 -0.031 0.000 1.171 23 R HN 1.189 nan 8.270 nan 0.000 0.458 24 G N 1.330 110.187 108.800 0.096 0.000 2.166 24 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 24 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 24 G C -0.023 174.923 174.900 0.077 0.000 0.986 24 G CA 0.536 45.677 45.100 0.068 0.000 0.683 24 G HN 0.853 nan 8.290 nan 0.000 0.527 25 A N -1.633 121.254 122.820 0.111 0.000 2.583 25 A HA 1.137 5.457 4.320 -0.000 0.000 0.289 25 A C -0.191 177.416 177.584 0.039 0.000 1.151 25 A CA 0.093 52.171 52.037 0.069 0.000 0.695 25 A CB 1.085 20.126 19.000 0.068 0.000 1.290 25 A HN 2.138 nan 8.150 nan 0.000 0.419 26 A N -0.057 122.686 122.820 -0.129 0.000 2.556 26 A HA 0.902 5.222 4.320 -0.000 0.000 0.294 26 A C -3.083 174.175 177.584 -0.542 0.000 1.091 26 A CA -1.601 50.131 52.037 -0.509 0.000 0.704 26 A CB 0.724 19.466 19.000 -0.429 0.000 1.300 26 A HN 0.530 nan 8.150 nan 0.000 0.406 27 P HA 0.307 nan 4.420 nan 0.000 0.267 27 P C -0.545 176.481 177.300 -0.457 0.000 1.200 27 P CA 0.078 62.685 63.100 -0.820 0.000 0.772 27 P CB 0.236 31.139 31.700 -1.328 0.000 0.855 28 L N 4.846 125.896 121.223 -0.289 0.000 2.464 28 L HA 0.140 4.480 4.340 -0.000 0.000 0.264 28 L C -1.056 175.723 176.870 -0.151 0.000 1.199 28 L CA -1.531 53.211 54.840 -0.162 0.000 0.818 28 L CB -0.114 41.894 42.059 -0.084 0.000 1.102 28 L HN 0.320 nan 8.230 nan 0.000 0.473 29 P HA -0.163 nan 4.420 nan 0.000 0.218 29 P C 1.372 178.640 177.300 -0.054 0.000 1.146 29 P CA 1.198 64.256 63.100 -0.069 0.000 0.813 29 P CB 0.097 31.772 31.700 -0.042 0.000 0.778 30 S N -1.007 114.666 115.700 -0.046 0.000 2.555 30 S HA -0.063 4.407 4.470 -0.000 0.000 0.230 30 S C 1.332 175.921 174.600 -0.019 0.000 0.978 30 S CA 0.591 58.776 58.200 -0.025 0.000 0.934 30 S CB -0.865 62.327 63.200 -0.013 0.000 0.766 30 S HN 0.300 nan 8.310 nan 0.000 0.533 31 E N 1.061 121.234 120.200 -0.046 0.000 2.474 31 E HA 0.427 4.777 4.350 -0.000 0.000 0.195 31 E C 1.020 177.608 176.600 -0.020 0.000 1.039 31 E CA 0.073 56.463 56.400 -0.016 0.000 0.881 31 E CB 0.386 30.043 29.700 -0.072 0.000 0.970 31 E HN 0.638 nan 8.360 nan 0.000 0.486 32 G N 1.737 110.517 108.800 -0.033 0.000 2.362 32 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.517 32 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.517 32 G C -1.153 173.761 174.900 0.022 0.000 1.256 32 G CA -0.976 44.121 45.100 -0.005 0.000 1.027 32 G HN 0.030 nan 8.290 nan 0.000 0.491 33 E N 0.297 120.558 120.200 0.101 0.000 1.944 33 E HA 0.372 4.722 4.350 -0.000 0.000 0.272 33 E C -0.095 176.569 176.600 0.107 0.000 1.195 33 E CA 0.207 56.678 56.400 0.119 0.000 0.926 33 E CB 0.272 30.092 29.700 0.199 0.000 1.051 33 E HN 0.609 nan 8.360 nan 0.000 0.404 34 c N 3.878 122.503 118.600 0.042 0.000 2.329 34 c HA 0.493 5.063 4.570 -0.000 0.000 0.329 34 c C 0.448 174.617 174.090 0.132 0.000 1.275 34 c CA -0.922 55.435 56.329 0.046 0.000 1.726 34 c CB 0.251 42.671 42.510 -0.151 0.000 2.291 34 c HN 0.585 nan 8.230 nan 0.000 0.514 35 N N 1.904 120.741 118.700 0.230 0.000 2.277 35 N HA 0.428 5.168 4.740 -0.000 0.000 0.286 35 N C -3.113 172.554 175.510 0.261 0.000 1.140 35 N CA -1.012 52.183 53.050 0.242 0.000 0.799 35 N CB 2.248 40.819 38.487 0.139 0.000 1.596 35 N HN 0.230 nan 8.380 nan 0.000 0.473 36 P HA 0.034 nan 4.420 nan 0.000 0.264 36 P C -0.731 176.567 177.300 -0.004 0.000 1.183 36 P CA 0.926 63.892 63.100 -0.224 0.000 0.763 36 P CB 0.286 31.851 31.700 -0.224 0.000 0.807 37 H N 2.108 121.079 119.070 -0.164 0.000 3.094 37 H HA 0.239 4.795 4.556 -0.000 0.000 0.335 37 H C -2.906 172.361 175.328 -0.103 0.000 1.254 37 H CA -1.783 54.215 56.048 -0.084 0.000 1.240 37 H CB 1.765 31.517 29.762 -0.016 0.000 1.936 37 H HN 0.126 nan 8.280 nan 0.000 0.536 38 P HA -0.038 nan 4.420 nan 0.000 0.267 38 P C -0.381 176.870 177.300 -0.082 0.000 1.195 38 P CA 0.343 63.289 63.100 -0.257 0.000 0.773 38 P CB 0.346 31.842 31.700 -0.340 0.000 0.837 39 T N 1.818 116.313 114.554 -0.099 0.000 2.871 39 T HA 0.236 4.586 4.350 -0.000 0.000 0.296 39 T C 0.592 175.165 174.700 -0.212 0.000 0.998 39 T CA 0.059 62.083 62.100 -0.126 0.000 1.162 39 T CB -0.059 68.736 68.868 -0.122 0.000 0.947 39 T HN 0.458 nan 8.240 nan 0.000 0.536 40 A N 6.728 129.316 122.820 -0.386 0.000 2.498 40 A HA 0.291 4.611 4.320 -0.000 0.000 0.239 40 A C -0.497 176.675 177.584 -0.687 0.000 1.068 40 A CA -1.188 50.434 52.037 -0.691 0.000 0.766 40 A CB -0.002 18.113 19.000 -1.474 0.000 1.003 40 A HN 0.580 nan 8.150 nan 0.000 0.497 41 P HA -0.139 nan 4.420 nan 0.000 0.218 41 P C 1.116 178.323 177.300 -0.155 0.000 1.149 41 P CA 1.505 64.465 63.100 -0.234 0.000 0.817 41 P CB -0.164 31.489 31.700 -0.078 0.000 0.785 42 W N -1.045 120.251 121.300 -0.008 0.000 3.180 42 W HA 0.513 5.173 4.660 -0.000 0.000 0.254 42 W C 1.105 177.604 176.519 -0.033 0.000 1.318 42 W CA 0.309 57.641 57.345 -0.022 0.000 1.608 42 W CB -1.197 28.245 29.460 -0.030 0.000 1.124 42 W HN -0.082 nan 8.180 nan 0.000 0.694 43 A N 1.311 124.014 122.820 -0.196 0.000 2.115 43 A HA 0.146 4.466 4.320 -0.000 0.000 0.211 43 A C 1.530 179.065 177.584 -0.080 0.000 1.169 43 A CA -0.174 51.790 52.037 -0.120 0.000 0.787 43 A CB -0.200 18.573 19.000 -0.379 0.000 0.858 43 A HN 0.113 nan 8.150 nan 0.000 0.474 49 E N 1.728 121.836 120.200 -0.153 0.000 1.996 49 E HA 0.170 4.520 4.350 -0.000 0.000 0.280 49 E C -1.034 175.508 176.600 -0.097 0.000 1.092 49 E CA -0.636 55.724 56.400 -0.066 0.000 0.862 49 E CB 0.111 29.792 29.700 -0.032 0.000 1.066 49 E HN 0.705 nan 8.360 nan 0.000 0.396 50 W N 3.161 124.464 121.300 0.004 0.000 2.308 50 W HA 0.070 4.730 4.660 0.000 0.000 0.324 50 W C 1.504 178.031 176.519 0.012 0.000 1.387 50 W CA -0.353 57.000 57.345 0.012 0.000 1.250 50 W CB 0.685 30.156 29.460 0.019 0.000 1.257 50 W HN 0.439 nan 8.180 nan 0.000 0.554 51 V N 0.895 120.944 119.914 0.225 0.000 2.840 51 V HA 0.293 4.413 4.120 -0.000 0.000 0.234 51 V C -0.705 175.464 176.094 0.125 0.000 1.159 51 V CA -0.056 62.325 62.300 0.134 0.000 1.194 51 V CB -2.173 29.690 31.823 0.067 0.000 0.971 51 V HN 0.404 nan 8.190 nan 0.000 0.494 56 G N 1.107 109.931 108.800 0.040 0.000 2.619 56 G HA2 0.595 4.555 3.960 -0.000 0.000 0.146 56 G HA3 0.595 4.555 3.960 -0.000 0.000 0.146 56 G C -2.130 172.822 174.900 0.086 0.000 1.192 56 G CA -0.143 44.987 45.100 0.049 0.000 1.063 56 G HN 0.796 nan 8.290 nan 0.000 0.538 57 Q N -1.307 118.580 119.800 0.146 0.000 2.340 57 Q HA 0.651 4.991 4.340 -0.000 0.000 0.276 57 Q C -1.768 174.516 176.000 0.473 0.000 1.048 57 Q CA -0.845 55.122 55.803 0.273 0.000 0.832 57 Q CB 1.896 30.788 28.738 0.256 0.000 1.373 57 Q HN 0.569 nan 8.270 nan 0.000 0.409 58 c N 1.876 120.726 118.600 0.417 0.000 2.441 58 c HA 0.707 5.277 4.570 -0.000 0.000 0.318 58 c C -0.250 173.869 174.090 0.048 0.000 1.222 58 c CA -0.733 55.796 56.329 0.334 0.000 1.474 58 c CB 1.171 43.906 42.510 0.375 0.000 2.125 58 c HN 0.970 nan 8.230 nan 0.000 0.479 59 R N 1.140 121.394 120.500 -0.411 0.000 2.536 59 R HA 0.849 5.189 4.340 -0.000 0.000 0.279 59 R C -0.641 175.390 176.300 -0.448 0.000 1.001 59 R CA -0.131 55.625 56.100 -0.574 0.000 1.027 59 R CB 1.392 31.064 30.300 -1.046 0.000 1.096 59 R HN 0.613 nan 8.270 nan 0.000 0.502 60 T N 0.280 114.558 114.554 -0.461 0.000 2.982 60 T HA 0.338 4.688 4.350 -0.000 0.000 0.321 60 T C -1.543 172.956 174.700 -0.336 0.000 1.229 60 T CA -0.485 61.262 62.100 -0.589 0.000 1.044 60 T CB 1.939 70.058 68.868 -1.247 0.000 1.184 60 T HN 0.789 nan 8.240 nan 0.000 0.477 61 T N 2.379 116.817 114.554 -0.194 0.000 2.912 61 T HA 0.696 5.046 4.350 -0.000 0.000 0.299 61 T C -0.856 173.927 174.700 0.139 0.000 1.052 61 T CA -0.421 61.670 62.100 -0.015 0.000 0.996 61 T CB 0.599 69.511 68.868 0.074 0.000 1.070 61 T HN 0.839 nan 8.240 nan 0.000 0.465 62 c N 4.162 122.765 118.600 0.004 0.000 2.667 62 c HA 0.867 5.437 4.570 -0.000 0.000 0.323 62 c C -0.255 173.612 174.090 -0.372 0.000 1.214 62 c CA -1.017 55.255 56.329 -0.096 0.000 1.721 62 c CB 0.564 43.020 42.510 -0.090 0.000 2.275 62 c HN 1.002 nan 8.230 nan 0.000 0.491 63 I N 0.225 120.441 120.570 -0.591 0.000 2.608 63 I HA 0.668 4.838 4.170 -0.000 0.000 0.295 63 I C -2.756 173.092 176.117 -0.449 0.000 1.049 63 I CA -2.152 58.765 61.300 -0.639 0.000 1.063 63 I CB 1.935 39.310 38.000 -1.042 0.000 1.248 63 I HN 0.354 nan 8.210 nan 0.000 0.424 64 P HA 0.242 nan 4.420 nan 0.000 0.276 64 P C -1.415 175.735 177.300 -0.250 0.000 1.244 64 P CA 0.106 63.074 63.100 -0.220 0.000 0.801 64 P CB 0.621 32.245 31.700 -0.127 0.000 1.006 65 Y N -0.380 119.882 120.300 -0.064 0.000 2.432 65 Y HA 0.420 4.970 4.550 -0.000 0.000 0.322 65 Y C 1.154 177.035 175.900 -0.032 0.000 1.246 65 Y CA -0.442 57.640 58.100 -0.031 0.000 1.268 65 Y CB 1.592 40.053 38.460 0.002 0.000 1.276 65 Y HN 0.224 nan 8.280 nan 0.000 0.499 66 V N 0.000 120.024 119.914 0.183 0.000 2.409 66 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 66 V CA 0.000 62.351 62.300 0.084 0.000 1.235 66 V CB 0.000 31.849 31.823 0.044 0.000 1.184 66 V HN 0.000 nan 8.190 nan 0.000 0.556