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 2cs7_1_B DATA FIRST_RESID 0 DATA SEQUENCE QGRYTTDDGY IFNASDIIED TGDAYIVPHG DHYHYIPKNE LSASELAAAE DATA SEQUENCE AFLSG 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 0 Q HA 0.000 nan 4.340 nan 0.000 0.214 0 Q C 0.000 176.005 176.000 0.008 0.000 1.003 0 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 0 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 1 G N 0.227 109.033 108.800 0.009 0.000 2.757 1 G HA2 0.190 4.151 3.960 0.002 0.000 0.638 1 G HA3 0.190 4.151 3.960 0.002 0.000 0.638 1 G C -0.588 174.325 174.900 0.023 0.000 1.344 1 G CA -0.120 44.985 45.100 0.008 0.000 0.855 1 G HN 1.101 nan 8.290 nan 0.000 0.537 2 R N -1.009 119.504 120.500 0.021 0.000 2.711 2 R HA 0.508 4.849 4.340 0.002 0.000 0.284 2 R C -0.717 175.615 176.300 0.053 0.000 0.968 2 R CA -0.863 55.270 56.100 0.055 0.000 0.924 2 R CB 2.000 32.325 30.300 0.042 0.000 1.162 2 R HN 0.620 nan 8.270 nan 0.000 0.465 3 Y N 1.899 122.195 120.300 -0.008 0.000 2.377 3 Y HA 0.142 4.693 4.550 0.000 0.000 0.330 3 Y C -0.127 175.778 175.900 0.010 0.000 1.108 3 Y CA 0.546 58.641 58.100 -0.008 0.000 1.308 3 Y CB 0.792 39.224 38.460 -0.047 0.000 1.216 3 Y HN 0.669 nan 8.280 nan 0.000 0.518 4 T N 1.837 115.997 114.554 -0.656 0.000 2.864 4 T HA 0.716 5.067 4.350 0.002 0.000 0.299 4 T C -0.420 173.953 174.700 -0.546 0.000 1.166 4 T CA -0.541 61.298 62.100 -0.435 0.000 1.007 4 T CB 1.516 70.241 68.868 -0.238 0.000 1.219 4 T HN 0.729 nan 8.240 nan 0.000 0.506 5 T N -1.827 112.568 114.554 -0.266 0.000 2.930 5 T HA 0.495 4.846 4.350 0.002 0.000 0.290 5 T C 0.507 175.174 174.700 -0.055 0.000 1.052 5 T CA -0.244 61.762 62.100 -0.158 0.000 1.017 5 T CB 1.556 70.358 68.868 -0.110 0.000 1.137 5 T HN 0.692 nan 8.240 nan 0.000 0.511 6 D N -0.074 120.326 120.400 0.000 0.000 2.310 6 D HA -0.108 4.534 4.640 0.002 0.000 0.212 6 D C 0.991 177.334 176.300 0.072 0.000 0.965 6 D CA 0.772 54.789 54.000 0.028 0.000 0.879 6 D CB -0.202 40.615 40.800 0.029 0.000 0.921 6 D HN 0.727 nan 8.370 nan 0.000 0.510 7 D N -0.867 119.614 120.400 0.136 0.000 2.427 7 D HA 0.188 4.829 4.640 0.002 0.000 0.224 7 D C 1.432 177.904 176.300 0.286 0.000 1.157 7 D CA 0.143 54.273 54.000 0.218 0.000 0.828 7 D CB -0.184 40.797 40.800 0.302 0.000 0.974 7 D HN 0.316 nan 8.370 nan 0.000 0.498 8 G N 0.339 109.228 108.800 0.147 0.000 2.157 8 G HA2 -0.312 3.649 3.960 0.002 0.000 0.239 8 G HA3 -0.312 3.649 3.960 0.002 0.000 0.239 8 G C -0.210 174.703 174.900 0.022 0.000 0.982 8 G CA 0.040 45.203 45.100 0.105 0.000 0.650 8 G HN 0.480 nan 8.290 nan 0.000 0.527 9 Y N 1.825 121.965 120.300 -0.266 0.000 2.359 9 Y HA 0.571 5.122 4.550 0.001 0.000 0.330 9 Y C 0.721 176.491 175.900 -0.216 0.000 1.143 9 Y CA -0.572 57.229 58.100 -0.498 0.000 1.318 9 Y CB 0.422 38.384 38.460 -0.829 0.000 1.234 9 Y HN 0.436 nan 8.280 nan 0.000 0.522 10 I N 4.770 124.740 120.570 -0.999 0.000 2.465 10 I HA 0.350 4.521 4.170 0.002 0.000 0.291 10 I C -1.005 174.583 176.117 -0.882 0.000 1.014 10 I CA -1.086 59.825 61.300 -0.649 0.000 1.093 10 I CB 1.400 39.200 38.000 -0.334 0.000 1.267 10 I HN 0.541 nan 8.210 nan 0.000 0.431 11 F N 5.553 125.267 119.950 -0.395 0.000 2.578 11 F HA 0.199 4.729 4.527 0.004 0.000 0.376 11 F C 0.180 175.890 175.800 -0.150 0.000 1.085 11 F CA 0.518 58.453 58.000 -0.108 0.000 1.260 11 F CB 0.266 39.354 39.000 0.146 0.000 1.095 11 F HN 0.761 nan 8.300 nan 0.000 0.573 12 N N 4.497 122.707 118.700 -0.818 0.000 2.410 12 N HA 0.462 5.203 4.740 0.002 0.000 0.287 12 N C 0.238 175.059 175.510 -1.147 0.000 1.044 12 N CA -0.163 52.430 53.050 -0.762 0.000 0.881 12 N CB 1.707 39.944 38.487 -0.417 0.000 1.405 12 N HN 0.778 nan 8.380 nan 0.000 0.490 13 A N 2.058 124.250 122.820 -1.046 0.000 1.978 13 A HA -0.157 4.164 4.320 0.002 0.000 0.220 13 A C 1.904 178.884 177.584 -1.005 0.000 1.170 13 A CA 1.976 53.508 52.037 -0.842 0.000 0.636 13 A CB -0.593 18.217 19.000 -0.317 0.000 0.810 13 A HN 0.760 nan 8.150 nan 0.000 0.448 14 S N -0.521 114.535 115.700 -1.074 0.000 2.607 14 S HA -0.035 4.436 4.470 0.002 0.000 0.224 14 S C 0.608 174.672 174.600 -0.894 0.000 0.969 14 S CA 0.830 58.059 58.200 -1.619 0.000 0.927 14 S CB -0.238 62.453 63.200 -0.848 0.000 0.772 14 S HN 0.486 nan 8.310 nan 0.000 0.533 15 D N 1.404 121.465 120.400 -0.564 0.000 2.355 15 D HA 0.232 4.873 4.640 0.002 0.000 0.218 15 D C 0.364 176.591 176.300 -0.121 0.000 1.004 15 D CA 0.093 53.949 54.000 -0.239 0.000 0.880 15 D CB -0.092 40.650 40.800 -0.096 0.000 0.911 15 D HN 0.488 nan 8.370 nan 0.000 0.528 16 I N 2.015 122.482 120.570 -0.172 0.000 2.533 16 I HA 0.002 4.173 4.170 0.002 0.000 0.284 16 I C 1.766 177.989 176.117 0.177 0.000 1.109 16 I CA 0.070 61.394 61.300 0.040 0.000 1.412 16 I CB 0.866 38.859 38.000 -0.011 0.000 1.396 16 I HN -0.069 nan 8.210 nan 0.000 0.543 17 I N 1.914 122.579 120.570 0.158 0.000 4.181 17 I HA 0.427 4.598 4.170 0.002 0.000 0.331 17 I C 0.454 176.648 176.117 0.128 0.000 1.312 17 I CA 0.138 61.528 61.300 0.150 0.000 1.146 17 I CB 0.445 38.531 38.000 0.143 0.000 1.074 17 I HN 0.596 nan 8.210 nan 0.000 0.402 18 E N 1.189 121.479 120.200 0.150 0.000 2.375 18 E HA 0.243 4.594 4.350 0.002 0.000 0.280 18 E C -1.896 174.830 176.600 0.210 0.000 0.972 18 E CA -0.628 55.854 56.400 0.136 0.000 0.782 18 E CB 2.075 31.828 29.700 0.087 0.000 1.229 18 E HN 0.145 nan 8.360 nan 0.000 0.439 19 D N 2.059 122.571 120.400 0.187 0.000 2.471 19 D HA 0.159 4.800 4.640 0.002 0.000 0.245 19 D C 0.499 176.834 176.300 0.058 0.000 1.116 19 D CA -0.342 53.778 54.000 0.201 0.000 0.853 19 D CB 1.698 42.659 40.800 0.268 0.000 1.123 19 D HN 0.450 nan 8.370 nan 0.000 0.540 20 T N 0.696 115.241 114.554 -0.015 0.000 3.113 20 T HA 0.305 4.656 4.350 0.002 0.000 0.256 20 T C 1.454 176.130 174.700 -0.040 0.000 1.131 20 T CA 0.824 62.918 62.100 -0.009 0.000 1.074 20 T CB 0.094 68.974 68.868 0.019 0.000 0.944 20 T HN 0.640 nan 8.240 nan 0.000 0.516 21 G N 2.216 110.965 108.800 -0.086 0.000 2.345 21 G HA2 -0.298 3.663 3.960 0.002 0.000 0.218 21 G HA3 -0.298 3.663 3.960 0.002 0.000 0.218 21 G C 0.640 175.448 174.900 -0.153 0.000 1.058 21 G CA 0.655 45.702 45.100 -0.088 0.000 0.632 21 G HN 0.746 nan 8.290 nan 0.000 0.508 22 D N 0.634 120.923 120.400 -0.185 0.000 2.500 22 D HA 0.645 5.286 4.640 0.002 0.000 0.217 22 D C 0.653 176.729 176.300 -0.374 0.000 1.159 22 D CA 1.383 55.252 54.000 -0.220 0.000 0.828 22 D CB 0.283 41.020 40.800 -0.106 0.000 1.039 22 D HN 1.507 nan 8.370 nan 0.000 0.512 23 A N -0.581 121.931 122.820 -0.513 0.000 2.612 23 A HA 0.630 4.951 4.320 0.002 0.000 0.293 23 A C -1.928 175.270 177.584 -0.643 0.000 1.075 23 A CA -0.889 50.722 52.037 -0.710 0.000 0.680 23 A CB 0.865 19.193 19.000 -1.119 0.000 1.279 23 A HN 0.103 nan 8.150 nan 0.000 0.411 24 Y N 0.730 120.872 120.300 -0.263 0.000 2.446 24 Y HA 0.628 5.180 4.550 0.003 0.000 0.338 24 Y C 0.124 175.990 175.900 -0.057 0.000 1.055 24 Y CA -1.128 56.920 58.100 -0.086 0.000 1.101 24 Y CB 1.754 40.229 38.460 0.024 0.000 1.221 24 Y HN 0.416 nan 8.280 nan 0.000 0.460 25 I N 4.004 124.705 120.570 0.218 0.000 2.377 25 I HA 0.441 4.612 4.170 0.002 0.000 0.293 25 I C -0.371 175.858 176.117 0.186 0.000 0.987 25 I CA -0.985 60.426 61.300 0.186 0.000 1.185 25 I CB 1.145 39.236 38.000 0.151 0.000 1.341 25 I HN 0.372 nan 8.210 nan 0.000 0.455 26 V N 4.738 124.752 119.914 0.167 0.000 2.876 26 V HA 0.764 4.885 4.120 0.002 0.000 0.312 26 V C -2.792 173.378 176.094 0.125 0.000 1.085 26 V CA -2.053 60.303 62.300 0.093 0.000 0.945 26 V CB 2.230 34.017 31.823 -0.060 0.000 1.017 26 V HN 0.555 nan 8.190 nan 0.000 0.428 27 P HA 0.384 nan 4.420 nan 0.000 0.281 27 P C -1.174 176.060 177.300 -0.111 0.000 1.249 27 P CA 0.132 63.160 63.100 -0.120 0.000 0.810 27 P CB 0.753 32.387 31.700 -0.110 0.000 1.008 28 H N 0.056 118.867 119.070 -0.431 0.000 3.128 28 H HA 0.336 4.894 4.556 0.002 0.000 0.336 28 H C 0.569 175.499 175.328 -0.664 0.000 1.026 28 H CA 0.206 56.041 56.048 -0.353 0.000 1.376 28 H CB 1.033 30.722 29.762 -0.122 0.000 1.882 28 H HN 0.805 nan 8.280 nan 0.000 0.479 29 G N 4.630 113.082 108.800 -0.580 0.000 2.611 29 G HA2 -0.397 3.564 3.960 0.002 0.000 0.301 29 G HA3 -0.397 3.564 3.960 0.002 0.000 0.301 29 G C 0.687 175.346 174.900 -0.403 0.000 1.233 29 G CA 0.817 45.623 45.100 -0.489 0.000 0.993 29 G HN 0.803 nan 8.290 nan 0.000 0.553 30 D N 1.300 121.539 120.400 -0.268 0.000 2.319 30 D HA 0.123 4.764 4.640 0.002 0.000 0.230 30 D C 0.989 177.184 176.300 -0.176 0.000 1.094 30 D CA 1.458 55.364 54.000 -0.156 0.000 0.856 30 D CB -0.553 40.235 40.800 -0.021 0.000 0.915 30 D HN 1.039 nan 8.370 nan 0.000 0.517 31 H N -2.758 116.110 119.070 -0.337 0.000 3.393 31 H HA 0.504 5.062 4.556 0.002 0.000 0.302 31 H C -1.319 173.635 175.328 -0.623 0.000 1.650 31 H CA -0.921 54.920 56.048 -0.344 0.000 1.208 31 H CB 0.351 30.017 29.762 -0.160 0.000 1.770 31 H HN -0.099 nan 8.280 nan 0.000 0.662 32 Y N -0.692 119.633 120.300 0.043 0.000 2.562 32 Y HA 0.415 4.966 4.550 0.001 0.000 0.345 32 Y C -0.180 175.655 175.900 -0.108 0.000 1.045 32 Y CA -0.912 57.174 58.100 -0.024 0.000 1.028 32 Y CB 2.153 40.624 38.460 0.018 0.000 1.297 32 Y HN 0.482 nan 8.280 nan 0.000 0.463 33 H N 0.963 120.170 119.070 0.228 0.000 2.492 33 H HA 0.212 4.769 4.556 0.002 0.000 0.345 33 H C -1.597 173.857 175.328 0.210 0.000 1.136 33 H CA -0.851 55.310 56.048 0.188 0.000 1.202 33 H CB 2.377 32.166 29.762 0.045 0.000 1.524 33 H HN 0.788 nan 8.280 nan 0.000 0.506 34 Y N 3.017 123.429 120.300 0.187 0.000 2.328 34 Y HA 0.396 4.946 4.550 0.000 0.000 0.337 34 Y C -0.788 175.154 175.900 0.070 0.000 1.008 34 Y CA -0.565 57.598 58.100 0.105 0.000 1.129 34 Y CB 0.471 38.971 38.460 0.067 0.000 1.185 34 Y HN 0.438 nan 8.280 nan 0.000 0.476 35 I N 9.567 129.975 120.570 -0.271 0.000 2.437 35 I HA 0.320 4.491 4.170 0.002 0.000 0.279 35 I C -2.496 173.291 176.117 -0.549 0.000 1.028 35 I CA -2.322 58.733 61.300 -0.407 0.000 1.142 35 I CB 1.470 39.188 38.000 -0.469 0.000 1.266 35 I HN 0.513 nan 8.210 nan 0.000 0.461 36 P HA 0.096 nan 4.420 nan 0.000 0.268 36 P C 0.256 177.356 177.300 -0.334 0.000 1.204 36 P CA -0.123 62.751 63.100 -0.376 0.000 0.768 36 P CB 0.730 32.358 31.700 -0.121 0.000 0.842 37 K N 2.285 122.480 120.400 -0.343 0.000 2.209 37 K HA -0.152 4.169 4.320 0.002 0.000 0.204 37 K C 1.341 177.843 176.600 -0.165 0.000 1.048 37 K CA 1.400 57.521 56.287 -0.277 0.000 0.940 37 K CB -0.359 31.961 32.500 -0.300 0.000 0.729 37 K HN 0.541 nan 8.250 nan 0.000 0.451 38 N N 0.924 119.550 118.700 -0.124 0.000 2.571 38 N HA -0.134 4.608 4.740 0.002 0.000 0.189 38 N C 0.418 175.905 175.510 -0.039 0.000 1.154 38 N CA 0.845 53.856 53.050 -0.065 0.000 0.907 38 N CB 0.056 38.520 38.487 -0.039 0.000 0.977 38 N HN 0.304 nan 8.380 nan 0.000 0.449 39 E N -0.352 119.815 120.200 -0.054 0.000 2.501 39 E HA 0.253 4.604 4.350 0.002 0.000 0.201 39 E C -0.243 176.365 176.600 0.014 0.000 1.016 39 E CA -0.209 56.209 56.400 0.030 0.000 0.920 39 E CB 0.620 30.407 29.700 0.145 0.000 1.023 39 E HN 0.316 nan 8.360 nan 0.000 0.474 40 L N 1.458 122.619 121.223 -0.102 0.000 2.334 40 L HA 0.284 4.626 4.340 0.002 0.000 0.275 40 L C 0.716 177.543 176.870 -0.072 0.000 1.036 40 L CA -0.786 53.962 54.840 -0.153 0.000 0.807 40 L CB 1.551 43.436 42.059 -0.291 0.000 1.231 40 L HN 0.020 nan 8.230 nan 0.000 0.438 41 S N 1.240 116.910 115.700 -0.049 0.000 2.624 41 S HA 0.315 4.787 4.470 0.002 0.000 0.263 41 S C 1.141 175.736 174.600 -0.007 0.000 1.287 41 S CA -0.053 58.139 58.200 -0.013 0.000 0.990 41 S CB 1.423 64.627 63.200 0.008 0.000 0.950 41 S HN 0.711 nan 8.310 nan 0.000 0.561 42 A N 1.610 124.433 122.820 0.005 0.000 1.883 42 A HA -0.055 4.266 4.320 0.002 0.000 0.217 42 A C 2.415 180.016 177.584 0.028 0.000 1.186 42 A CA 2.166 54.212 52.037 0.014 0.000 0.624 42 A CB -1.714 17.294 19.000 0.014 0.000 0.822 42 A HN 0.854 nan 8.150 nan 0.000 0.444 43 S N -0.457 115.262 115.700 0.032 0.000 2.368 43 S HA -0.166 4.305 4.470 0.002 0.000 0.225 43 S C 1.855 176.501 174.600 0.076 0.000 1.030 43 S CA 1.538 59.767 58.200 0.048 0.000 0.999 43 S CB -0.309 62.917 63.200 0.044 0.000 0.844 43 S HN 0.706 nan 8.310 nan 0.000 0.459 44 E N 0.860 121.104 120.200 0.074 0.000 2.077 44 E HA -0.082 4.270 4.350 0.002 0.000 0.193 44 E C 2.038 178.702 176.600 0.107 0.000 0.989 44 E CA 0.900 57.372 56.400 0.120 0.000 0.800 44 E CB -0.255 29.410 29.700 -0.058 0.000 0.746 44 E HN 0.401 nan 8.360 nan 0.000 0.452 45 L N 0.514 121.766 121.223 0.048 0.000 2.046 45 L HA -0.169 4.172 4.340 0.002 0.000 0.208 45 L C 2.564 179.498 176.870 0.107 0.000 1.077 45 L CA 0.961 55.856 54.840 0.092 0.000 0.747 45 L CB -0.414 41.679 42.059 0.057 0.000 0.896 45 L HN 0.149 nan 8.230 nan 0.000 0.432 46 A N -0.016 122.852 122.820 0.081 0.000 1.902 46 A HA -0.159 4.163 4.320 0.002 0.000 0.217 46 A C 2.518 180.154 177.584 0.086 0.000 1.181 46 A CA 1.695 53.776 52.037 0.074 0.000 0.623 46 A CB -0.700 18.333 19.000 0.055 0.000 0.818 46 A HN 0.393 nan 8.150 nan 0.000 0.443 47 A N -0.185 122.696 122.820 0.101 0.000 1.930 47 A HA 0.190 4.511 4.320 0.002 0.000 0.217 47 A C 2.483 180.135 177.584 0.112 0.000 1.175 47 A CA 1.966 54.063 52.037 0.101 0.000 0.627 47 A CB -0.951 18.111 19.000 0.103 0.000 0.815 47 A HN 1.019 nan 8.150 nan 0.000 0.443 48 A N -0.048 122.847 122.820 0.124 0.000 1.877 48 A HA -0.172 4.150 4.320 0.002 0.000 0.216 48 A C 1.997 179.614 177.584 0.055 0.000 1.186 48 A CA 2.209 54.259 52.037 0.021 0.000 0.620 48 A CB -0.499 18.402 19.000 -0.166 0.000 0.822 48 A HN 0.548 nan 8.150 nan 0.000 0.443 49 E N 0.387 120.642 120.200 0.091 0.000 2.072 49 E HA -0.048 4.303 4.350 0.002 0.000 0.191 49 E C 1.978 178.619 176.600 0.068 0.000 0.985 49 E CA 1.720 58.173 56.400 0.089 0.000 0.801 49 E CB -0.553 29.200 29.700 0.089 0.000 0.750 49 E HN 0.439 nan 8.360 nan 0.000 0.452 50 A N -0.021 122.845 122.820 0.078 0.000 1.902 50 A HA -0.130 4.191 4.320 0.002 0.000 0.217 50 A C 2.233 179.864 177.584 0.078 0.000 1.181 50 A CA 1.501 53.578 52.037 0.066 0.000 0.623 50 A CB -1.014 18.028 19.000 0.070 0.000 0.818 50 A HN 0.472 nan 8.150 nan 0.000 0.443 51 F N 0.519 120.450 119.950 -0.033 0.000 2.102 51 F HA -0.103 4.425 4.527 0.002 0.000 0.298 51 F C 1.877 177.652 175.800 -0.041 0.000 1.105 51 F CA 1.769 59.741 58.000 -0.048 0.000 1.239 51 F CB -0.321 38.630 39.000 -0.080 0.000 0.991 51 F HN 0.129 nan 8.300 nan 0.000 0.474 52 L N -0.043 121.114 121.223 -0.110 0.000 2.109 52 L HA -0.161 4.181 4.340 0.002 0.000 0.207 52 L C 2.672 179.444 176.870 -0.163 0.000 1.086 52 L CA 1.333 56.059 54.840 -0.190 0.000 0.760 52 L CB -0.894 41.161 42.059 -0.007 0.000 0.910 52 L HN 0.321 nan 8.230 nan 0.000 0.437 53 S N -0.587 115.060 115.700 -0.088 0.000 2.428 53 S HA 0.022 4.493 4.470 0.002 0.000 0.230 53 S C 1.206 175.750 174.600 -0.093 0.000 1.014 53 S CA 0.305 58.468 58.200 -0.062 0.000 0.957 53 S CB -0.655 62.533 63.200 -0.021 0.000 0.784 53 S HN 0.307 nan 8.310 nan 0.000 0.499 54 G N 0.000 108.720 108.800 -0.133 0.000 5.446 54 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 54 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 54 G CA 0.000 45.027 45.100 -0.122 0.000 0.502 54 G HN 0.000 nan 8.290 nan 0.000 0.925