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 3lyv_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVVRTKNVTL KPXDVEEARL QXELLGHDFF IYTDSEDGAT NILYRREDGN DATA SEQUENCE LGLIEAKLE 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 2 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 2 Q CB 0.000 28.730 28.738 -0.013 0.000 1.108 3 V N 3.966 123.872 119.914 -0.013 0.000 2.347 3 V HA 0.437 4.557 4.120 -0.000 0.000 0.280 3 V C -0.225 175.858 176.094 -0.019 0.000 1.021 3 V CA -0.576 61.715 62.300 -0.015 0.000 0.847 3 V CB 1.594 33.409 31.823 -0.012 0.000 0.990 3 V HN 0.594 nan 8.190 nan 0.000 0.444 4 V N 5.866 125.766 119.914 -0.023 0.000 2.348 4 V HA 0.379 4.499 4.120 -0.000 0.000 0.270 4 V C 0.577 176.653 176.094 -0.030 0.000 1.037 4 V CA -0.637 61.645 62.300 -0.030 0.000 0.872 4 V CB 0.920 32.721 31.823 -0.037 0.000 1.002 4 V HN 0.807 nan 8.190 nan 0.000 0.464 5 R N 3.052 123.534 120.500 -0.029 0.000 2.370 5 R HA 0.249 4.588 4.340 -0.000 0.000 0.309 5 R C -0.097 176.181 176.300 -0.037 0.000 1.059 5 R CA -0.044 56.040 56.100 -0.028 0.000 0.981 5 R CB 0.477 30.764 30.300 -0.022 0.000 0.972 5 R HN 0.748 nan 8.270 nan 0.000 0.437 6 T N 5.038 119.571 114.554 -0.035 0.000 2.817 6 T HA 0.139 4.489 4.350 -0.000 0.000 0.293 6 T C -0.173 174.504 174.700 -0.038 0.000 0.964 6 T CA -0.306 61.769 62.100 -0.042 0.000 1.085 6 T CB 0.945 69.790 68.868 -0.037 0.000 0.921 6 T HN 0.394 nan 8.240 nan 0.000 0.502 7 K N 3.596 123.968 120.400 -0.048 0.000 2.404 7 K HA 0.282 4.602 4.320 -0.000 0.000 0.257 7 K C -0.666 175.910 176.600 -0.041 0.000 1.026 7 K CA -0.602 55.661 56.287 -0.040 0.000 0.951 7 K CB 0.317 32.786 32.500 -0.052 0.000 1.203 7 K HN 0.468 nan 8.250 nan 0.000 0.446 8 N N 1.832 120.515 118.700 -0.028 0.000 2.497 8 N HA 0.170 4.910 4.740 -0.000 0.000 0.271 8 N C -1.286 174.210 175.510 -0.024 0.000 1.142 8 N CA -0.112 52.921 53.050 -0.027 0.000 0.965 8 N CB 1.330 39.806 38.487 -0.018 0.000 1.077 8 N HN 0.160 nan 8.380 nan 0.000 0.462 9 V N 0.686 120.579 119.914 -0.035 0.000 2.841 9 V HA 0.429 4.549 4.120 -0.000 0.000 0.310 9 V C -0.129 175.946 176.094 -0.031 0.000 1.090 9 V CA -0.884 61.393 62.300 -0.038 0.000 0.930 9 V CB 2.137 33.912 31.823 -0.079 0.000 1.014 9 V HN 0.645 nan 8.190 nan 0.000 0.425 10 T N 4.652 119.197 114.554 -0.015 0.000 2.749 10 T HA 0.494 4.844 4.350 -0.000 0.000 0.287 10 T C -0.535 174.171 174.700 0.009 0.000 0.970 10 T CA -0.460 61.639 62.100 -0.001 0.000 0.980 10 T CB 0.511 69.386 68.868 0.012 0.000 0.924 10 T HN 0.426 nan 8.240 nan 0.000 0.456 11 L N 5.607 126.836 121.223 0.009 0.000 2.540 11 L HA 0.366 4.706 4.340 -0.000 0.000 0.276 11 L C 0.085 176.995 176.870 0.067 0.000 1.212 11 L CA 1.019 55.879 54.840 0.032 0.000 0.893 11 L CB -0.160 41.908 42.059 0.016 0.000 1.138 11 L HN 0.725 nan 8.230 nan 0.000 0.491 12 K N 6.206 126.681 120.400 0.124 0.000 2.508 12 K HA 0.570 4.890 4.320 -0.000 0.000 0.260 12 K C -2.593 174.124 176.600 0.195 0.000 0.949 12 K CA -1.647 54.724 56.287 0.140 0.000 0.834 12 K CB 2.200 34.785 32.500 0.142 0.000 1.365 12 K HN 0.374 nan 8.250 nan 0.000 0.437 16 V N 1.861 121.748 119.914 -0.045 0.000 2.626 16 V HA -0.082 4.038 4.120 -0.000 0.000 0.252 16 V C 1.441 177.412 176.094 -0.206 0.000 1.067 16 V CA 1.785 64.006 62.300 -0.131 0.000 1.081 16 V CB -0.293 31.561 31.823 0.051 0.000 0.686 16 V HN 0.516 nan 8.190 nan 0.000 0.468 17 E N 0.061 120.174 120.200 -0.145 0.000 2.106 17 E HA -0.241 4.109 4.350 -0.000 0.000 0.192 17 E C 2.052 178.530 176.600 -0.204 0.000 0.984 17 E CA 1.505 57.819 56.400 -0.144 0.000 0.806 17 E CB -0.069 29.574 29.700 -0.095 0.000 0.750 17 E HN 0.791 nan 8.360 nan 0.000 0.458 18 E N 1.236 121.295 120.200 -0.235 0.000 2.047 18 E HA -0.078 4.271 4.350 -0.000 0.000 0.191 18 E C 1.960 178.280 176.600 -0.467 0.000 0.987 18 E CA 1.318 57.553 56.400 -0.277 0.000 0.799 18 E CB -0.213 29.355 29.700 -0.219 0.000 0.752 18 E HN 0.158 nan 8.360 nan 0.000 0.449 19 A N 0.890 123.324 122.820 -0.644 0.000 1.940 19 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 19 A C 2.254 179.386 177.584 -0.753 0.000 1.176 19 A CA 1.964 53.407 52.037 -0.990 0.000 0.631 19 A CB -0.666 17.671 19.000 -1.106 0.000 0.814 19 A HN 0.286 nan 8.150 nan 0.000 0.446 20 R N -0.362 119.876 120.500 -0.436 0.000 2.066 20 R HA -0.017 4.322 4.340 -0.000 0.000 0.232 20 R C 2.067 178.202 176.300 -0.274 0.000 1.131 20 R CA 1.452 57.383 56.100 -0.281 0.000 0.955 20 R CB -0.517 29.671 30.300 -0.187 0.000 0.851 20 R HN 0.467 nan 8.270 nan 0.000 0.432 21 L N 0.829 121.886 121.223 -0.277 0.000 1.970 21 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 21 L C 0.920 177.639 176.870 -0.253 0.000 1.071 21 L CA 1.679 56.387 54.840 -0.220 0.000 0.751 21 L CB -0.502 41.442 42.059 -0.191 0.000 0.889 21 L HN 0.501 nan 8.230 nan 0.000 0.432 25 L N 2.067 123.228 121.223 -0.103 0.000 2.737 25 L HA 0.134 4.474 4.340 -0.000 0.000 0.246 25 L C 1.176 177.980 176.870 -0.111 0.000 1.153 25 L CA 0.845 55.632 54.840 -0.087 0.000 0.920 25 L CB -0.031 41.981 42.059 -0.079 0.000 1.090 25 L HN 0.166 nan 8.230 nan 0.000 0.430 26 L N -1.795 119.325 121.223 -0.172 0.000 3.679 26 L HA 0.270 4.610 4.340 -0.000 0.000 0.342 26 L C 0.972 177.708 176.870 -0.225 0.000 1.170 26 L CA -0.123 54.520 54.840 -0.327 0.000 1.221 26 L CB 0.304 41.885 42.059 -0.797 0.000 1.654 26 L HN 0.135 nan 8.230 nan 0.000 0.628 27 G N 1.207 109.957 108.800 -0.084 0.000 2.342 27 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.267 27 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.267 27 G C 0.176 175.213 174.900 0.229 0.000 0.922 27 G CA 0.750 45.879 45.100 0.049 0.000 1.342 27 G HN 0.691 nan 8.290 nan 0.000 0.430 28 H N -0.110 119.011 119.070 0.085 0.000 3.241 28 H HA 0.084 4.640 4.556 -0.000 0.000 0.260 28 H C 1.487 176.875 175.328 0.100 0.000 1.084 28 H CA -0.200 55.921 56.048 0.122 0.000 1.203 28 H CB 0.716 30.591 29.762 0.188 0.000 1.524 28 H HN 0.537 nan 8.280 nan 0.000 0.521 29 D N -0.401 120.073 120.400 0.124 0.000 2.462 29 D HA -0.222 4.418 4.640 -0.000 0.000 0.172 29 D C -0.479 175.609 176.300 -0.352 0.000 1.218 29 D CA 1.546 55.467 54.000 -0.133 0.000 1.131 29 D CB -1.057 39.623 40.800 -0.201 0.000 1.155 29 D HN 0.214 nan 8.370 nan 0.000 0.443 30 F N -0.526 119.565 119.950 0.235 0.000 2.573 30 F HA 0.571 5.097 4.527 -0.000 0.000 0.316 30 F C -0.726 175.247 175.800 0.287 0.000 1.148 30 F CA -0.951 57.188 58.000 0.232 0.000 0.940 30 F CB 1.800 40.870 39.000 0.117 0.000 1.214 30 F HN -0.196 nan 8.300 nan 0.000 0.448 31 F N 5.268 125.430 119.950 0.352 0.000 2.617 31 F HA 0.577 5.104 4.527 -0.000 0.000 0.325 31 F C -1.374 174.628 175.800 0.337 0.000 1.179 31 F CA -0.928 57.238 58.000 0.278 0.000 0.965 31 F CB 1.089 40.184 39.000 0.159 0.000 1.232 31 F HN 0.411 nan 8.300 nan 0.000 0.461 32 I N 8.307 128.889 120.570 0.021 0.000 2.359 32 I HA 0.531 4.701 4.170 -0.000 0.000 0.294 32 I C -1.587 174.668 176.117 0.230 0.000 0.987 32 I CA -0.531 60.868 61.300 0.164 0.000 1.225 32 I CB 0.892 38.904 38.000 0.021 0.000 1.366 32 I HN 0.724 nan 8.210 nan 0.000 0.466 33 Y N 2.940 123.324 120.300 0.139 0.000 2.705 33 Y HA 0.534 5.084 4.550 -0.000 0.000 0.332 33 Y C -1.101 174.867 175.900 0.113 0.000 1.221 33 Y CA -1.145 57.055 58.100 0.166 0.000 1.059 33 Y CB 1.334 39.992 38.460 0.330 0.000 1.298 33 Y HN 0.412 nan 8.280 nan 0.000 0.459 34 T N 1.085 115.655 114.554 0.026 0.000 2.756 34 T HA 0.241 4.591 4.350 -0.000 0.000 0.290 34 T C -0.986 173.707 174.700 -0.012 0.000 0.985 34 T CA -0.481 61.562 62.100 -0.095 0.000 0.955 34 T CB 0.097 68.964 68.868 -0.000 0.000 0.930 34 T HN 0.741 nan 8.240 nan 0.000 0.451 35 D N 3.579 123.883 120.400 -0.162 0.000 2.520 35 D HA 0.024 4.664 4.640 -0.000 0.000 0.243 35 D C 1.614 177.970 176.300 0.094 0.000 1.160 35 D CA 0.920 54.946 54.000 0.043 0.000 0.877 35 D CB 0.855 41.645 40.800 -0.016 0.000 1.150 35 D HN 0.639 nan 8.370 nan 0.000 0.494 36 S N 3.183 118.972 115.700 0.148 0.000 2.383 36 S HA -0.227 4.243 4.470 -0.000 0.000 0.229 36 S C 1.430 176.066 174.600 0.060 0.000 1.030 36 S CA 0.877 59.134 58.200 0.096 0.000 1.002 36 S CB -0.072 63.182 63.200 0.090 0.000 0.829 36 S HN 0.528 nan 8.310 nan 0.000 0.467 37 E N 1.175 121.409 120.200 0.057 0.000 2.162 37 E HA 0.077 4.426 4.350 -0.000 0.000 0.193 37 E C 1.793 178.409 176.600 0.027 0.000 0.953 37 E CA 1.108 57.531 56.400 0.037 0.000 0.849 37 E CB -0.682 29.039 29.700 0.035 0.000 0.810 37 E HN 0.754 nan 8.360 nan 0.000 0.470 38 D N -0.361 120.054 120.400 0.026 0.000 2.183 38 D HA -0.059 4.580 4.640 -0.000 0.000 0.203 38 D C 1.395 177.696 176.300 0.003 0.000 0.969 38 D CA 1.894 55.901 54.000 0.012 0.000 0.842 38 D CB 0.106 40.910 40.800 0.006 0.000 0.957 38 D HN 0.244 nan 8.370 nan 0.000 0.484 39 G N -0.462 108.340 108.800 0.003 0.000 2.234 39 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.260 39 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.260 39 G C 0.505 175.392 174.900 -0.022 0.000 0.987 39 G CA 0.557 45.656 45.100 -0.002 0.000 0.625 39 G HN 0.803 nan 8.290 nan 0.000 0.532 40 A N -0.006 122.791 122.820 -0.039 0.000 2.286 40 A HA 0.735 5.055 4.320 -0.000 0.000 0.286 40 A C 0.687 178.206 177.584 -0.109 0.000 1.097 40 A CA 0.777 52.781 52.037 -0.056 0.000 0.821 40 A CB 0.484 19.458 19.000 -0.044 0.000 1.076 40 A HN 0.725 nan 8.150 nan 0.000 0.490 41 T N 2.598 117.094 114.554 -0.098 0.000 2.817 41 T HA 0.237 4.587 4.350 -0.000 0.000 0.295 41 T C -0.126 174.468 174.700 -0.178 0.000 0.958 41 T CA 0.639 62.660 62.100 -0.132 0.000 1.157 41 T CB -0.515 68.309 68.868 -0.074 0.000 0.898 41 T HN 0.622 nan 8.240 nan 0.000 0.536 42 N N 2.359 120.845 118.700 -0.357 0.000 2.314 42 N HA 0.608 5.348 4.740 -0.000 0.000 0.304 42 N C -1.102 174.350 175.510 -0.096 0.000 1.073 42 N CA -0.641 52.206 53.050 -0.339 0.000 0.822 42 N CB 1.493 39.581 38.487 -0.665 0.000 1.280 42 N HN 0.411 nan 8.380 nan 0.000 0.489 43 I N 1.776 122.427 120.570 0.135 0.000 2.437 43 I HA 0.270 4.440 4.170 -0.000 0.000 0.279 43 I C -0.680 175.696 176.117 0.431 0.000 1.028 43 I CA -0.315 61.176 61.300 0.317 0.000 1.142 43 I CB 1.100 39.267 38.000 0.280 0.000 1.266 43 I HN 0.294 nan 8.210 nan 0.000 0.461 44 L N 7.658 129.167 121.223 0.477 0.000 2.349 44 L HA 0.446 4.786 4.340 -0.000 0.000 0.275 44 L C -1.147 175.901 176.870 0.297 0.000 1.115 44 L CA -0.319 54.697 54.840 0.293 0.000 0.820 44 L CB 0.755 42.958 42.059 0.241 0.000 1.135 44 L HN 0.638 nan 8.230 nan 0.000 0.445 45 Y N 2.405 122.751 120.300 0.077 0.000 2.552 45 Y HA 0.459 5.008 4.550 -0.000 0.000 0.337 45 Y C -0.952 174.866 175.900 -0.137 0.000 1.094 45 Y CA -1.471 56.567 58.100 -0.104 0.000 1.028 45 Y CB 0.827 39.208 38.460 -0.133 0.000 1.321 45 Y HN 0.545 nan 8.280 nan 0.000 0.456 46 R N 4.153 124.598 120.500 -0.092 0.000 2.216 46 R HA 0.468 4.807 4.340 -0.000 0.000 0.332 46 R C -0.495 175.834 176.300 0.049 0.000 1.056 46 R CA -0.480 55.573 56.100 -0.078 0.000 0.901 46 R CB 0.589 30.840 30.300 -0.082 0.000 1.039 46 R HN 0.965 nan 8.270 nan 0.000 0.456 47 R N 2.182 122.727 120.500 0.075 0.000 2.801 47 R HA -0.047 4.293 4.340 -0.000 0.000 0.273 47 R C 0.835 177.173 176.300 0.064 0.000 1.080 47 R CA -0.379 55.814 56.100 0.155 0.000 1.197 47 R CB 0.301 30.677 30.300 0.127 0.000 1.109 47 R HN 0.611 nan 8.270 nan 0.000 0.535 48 E N 0.655 120.893 120.200 0.063 0.000 2.338 48 E HA -0.168 4.182 4.350 -0.000 0.000 0.197 48 E C 0.886 177.502 176.600 0.026 0.000 1.007 48 E CA 1.040 57.462 56.400 0.035 0.000 0.849 48 E CB -0.046 29.675 29.700 0.035 0.000 0.774 48 E HN 0.459 nan 8.360 nan 0.000 0.506 49 D N -1.269 119.150 120.400 0.031 0.000 2.178 49 D HA -0.108 4.532 4.640 -0.000 0.000 0.202 49 D C 1.336 177.638 176.300 0.004 0.000 0.974 49 D CA 1.593 55.604 54.000 0.018 0.000 0.841 49 D CB 0.240 41.052 40.800 0.020 0.000 0.953 49 D HN 0.397 nan 8.370 nan 0.000 0.478 50 G N 0.219 109.019 108.800 -0.001 0.000 2.284 50 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.216 50 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.216 50 G C 0.494 175.376 174.900 -0.030 0.000 1.009 50 G CA -0.001 45.091 45.100 -0.013 0.000 0.625 50 G HN 0.229 nan 8.290 nan 0.000 0.501 51 N N 0.494 119.174 118.700 -0.032 0.000 2.347 51 N HA 0.544 5.283 4.740 -0.000 0.000 0.253 51 N C 0.453 175.904 175.510 -0.099 0.000 1.274 51 N CA 0.009 53.026 53.050 -0.054 0.000 0.941 51 N CB 0.599 39.060 38.487 -0.044 0.000 1.200 51 N HN 0.356 nan 8.380 nan 0.000 0.514 52 L N -0.178 120.964 121.223 -0.135 0.000 2.343 52 L HA 0.561 4.901 4.340 -0.000 0.000 0.275 52 L C 0.976 177.638 176.870 -0.347 0.000 1.056 52 L CA -0.729 53.971 54.840 -0.233 0.000 0.804 52 L CB 1.384 43.338 42.059 -0.175 0.000 1.203 52 L HN 0.493 nan 8.230 nan 0.000 0.440 53 G N 1.992 110.346 108.800 -0.743 0.000 2.591 53 G HA2 0.599 4.559 3.960 -0.000 0.000 0.306 53 G HA3 0.599 4.559 3.960 -0.000 0.000 0.306 53 G C -1.960 172.472 174.900 -0.781 0.000 1.334 53 G CA -0.389 44.167 45.100 -0.906 0.000 0.981 53 G HN 0.304 nan 8.290 nan 0.000 0.491 54 L N 2.413 123.513 121.223 -0.206 0.000 2.319 54 L HA 0.668 5.008 4.340 -0.000 0.000 0.281 54 L C -0.587 176.387 176.870 0.174 0.000 1.005 54 L CA -0.797 54.059 54.840 0.027 0.000 0.828 54 L CB 1.148 43.233 42.059 0.043 0.000 1.227 54 L HN 0.432 nan 8.230 nan 0.000 0.415 55 I N 3.871 124.605 120.570 0.272 0.000 2.412 55 I HA 0.390 4.560 4.170 -0.000 0.000 0.296 55 I C -0.240 175.944 176.117 0.112 0.000 0.987 55 I CA -0.536 60.895 61.300 0.217 0.000 1.180 55 I CB 1.906 40.059 38.000 0.255 0.000 1.340 55 I HN 0.585 nan 8.210 nan 0.000 0.455 56 E N 5.245 125.483 120.200 0.064 0.000 2.129 56 E HA 0.538 4.888 4.350 -0.000 0.000 0.268 56 E C -0.950 175.656 176.600 0.010 0.000 0.900 56 E CA -0.819 55.590 56.400 0.015 0.000 0.755 56 E CB 1.503 31.208 29.700 0.008 0.000 1.117 56 E HN 0.702 nan 8.360 nan 0.000 0.410 57 A N 5.585 128.401 122.820 -0.007 0.000 2.415 57 A HA 0.137 4.457 4.320 -0.000 0.000 0.309 57 A C 0.176 177.751 177.584 -0.015 0.000 1.356 57 A CA -0.332 51.699 52.037 -0.009 0.000 0.998 57 A CB 0.013 19.003 19.000 -0.016 0.000 1.145 57 A HN 0.624 nan 8.150 nan 0.000 0.545 58 K N 3.100 123.495 120.400 -0.008 0.000 2.395 58 K HA 0.130 4.450 4.320 -0.000 0.000 0.283 58 K C 0.903 177.497 176.600 -0.011 0.000 1.068 58 K CA -0.281 56.001 56.287 -0.009 0.000 1.039 58 K CB 0.101 32.599 32.500 -0.004 0.000 0.924 58 K HN 0.699 nan 8.250 nan 0.000 0.468 59 L N 1.999 123.214 121.223 -0.013 0.000 2.549 59 L HA 0.041 4.380 4.340 -0.000 0.000 0.229 59 L C 1.123 177.987 176.870 -0.011 0.000 1.158 59 L CA 0.567 55.399 54.840 -0.014 0.000 0.842 59 L CB -0.759 41.291 42.059 -0.014 0.000 0.952 59 L HN 0.635 nan 8.230 nan 0.000 0.452 60 E N 0.000 120.195 120.200 -0.009 0.000 0.000 60 E HA 0.000 4.350 4.350 -0.000 0.000 0.000 60 E CA 0.000 56.396 56.400 -0.007 0.000 0.000 60 E CB 0.000 29.697 29.700 -0.005 0.000 0.000 60 E HN 0.000 nan 8.360 nan 0.000 0.000