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_B DATA FIRST_RESID 2 DATA SEQUENCE QVVRTKNVTL KPXDVEEARL QXELLGHDFF IYTDSEDGAT NILYRREDGN DATA SEQUENCE LGLIEAKL 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 0.000 175.998 176.000 -0.004 0.000 1.003 2 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 2 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 3 V N 2.881 122.793 119.914 -0.003 0.000 2.417 3 V HA 0.863 4.984 4.120 0.000 0.000 0.291 3 V C -0.970 175.123 176.094 -0.003 0.000 1.024 3 V CA -0.254 62.044 62.300 -0.003 0.000 0.861 3 V CB 1.458 33.280 31.823 -0.002 0.000 0.985 3 V HN 0.429 nan 8.190 nan 0.000 0.436 4 V N 4.890 124.802 119.914 -0.004 0.000 2.656 4 V HA 0.775 4.895 4.120 0.000 0.000 0.307 4 V C -0.456 175.636 176.094 -0.003 0.000 1.051 4 V CA -0.988 61.310 62.300 -0.003 0.000 0.893 4 V CB 1.706 33.526 31.823 -0.005 0.000 0.999 4 V HN 1.159 nan 8.190 nan 0.000 0.426 5 R N 1.915 122.415 120.500 -0.000 0.000 2.346 5 R HA 0.691 5.032 4.340 0.000 0.000 0.311 5 R C 0.240 176.540 176.300 0.001 0.000 0.983 5 R CA 0.104 56.204 56.100 0.000 0.000 0.880 5 R CB 1.353 31.654 30.300 0.002 0.000 1.100 5 R HN 0.938 nan 8.270 nan 0.000 0.453 6 T N -0.053 114.501 114.554 -0.001 0.000 2.802 6 T HA 0.130 4.481 4.350 0.000 0.000 0.305 6 T C -0.093 174.609 174.700 0.004 0.000 1.053 6 T CA -0.649 61.451 62.100 -0.000 0.000 1.058 6 T CB 0.938 69.804 68.868 -0.003 0.000 0.988 6 T HN 0.677 nan 8.240 nan 0.000 0.539 7 K N 1.372 121.776 120.400 0.006 0.000 2.345 7 K HA 0.340 4.660 4.320 0.000 0.000 0.255 7 K C -1.032 175.572 176.600 0.008 0.000 0.934 7 K CA -0.703 55.589 56.287 0.009 0.000 0.801 7 K CB 0.973 33.482 32.500 0.015 0.000 1.137 7 K HN 0.751 nan 8.250 nan 0.000 0.424 8 N N 1.814 120.518 118.700 0.006 0.000 2.438 8 N HA 0.322 5.062 4.740 0.000 0.000 0.282 8 N C -1.152 174.360 175.510 0.004 0.000 1.037 8 N CA -0.666 52.386 53.050 0.004 0.000 0.942 8 N CB 1.821 40.310 38.487 0.004 0.000 1.136 8 N HN 0.290 nan 8.380 nan 0.000 0.481 9 V N -1.227 118.686 119.914 -0.002 0.000 2.876 9 V HA 0.762 4.882 4.120 0.000 0.000 0.312 9 V C -0.294 175.792 176.094 -0.014 0.000 1.085 9 V CA -0.977 61.317 62.300 -0.010 0.000 0.945 9 V CB 1.655 33.461 31.823 -0.028 0.000 1.017 9 V HN 0.695 nan 8.190 nan 0.000 0.428 10 T N 2.206 116.753 114.554 -0.010 0.000 2.772 10 T HA 0.685 5.035 4.350 0.000 0.000 0.288 10 T C -0.168 174.526 174.700 -0.009 0.000 0.994 10 T CA -0.547 61.550 62.100 -0.004 0.000 0.951 10 T CB 0.762 69.636 68.868 0.011 0.000 0.933 10 T HN 0.726 nan 8.240 nan 0.000 0.447 11 L N 2.855 124.071 121.223 -0.013 0.000 2.467 11 L HA 0.452 4.793 4.340 0.000 0.000 0.270 11 L C 0.682 177.573 176.870 0.036 0.000 1.205 11 L CA -0.278 54.560 54.840 -0.004 0.000 0.828 11 L CB 0.368 42.418 42.059 -0.015 0.000 1.101 11 L HN 0.615 nan 8.230 nan 0.000 0.479 12 K N 2.256 122.706 120.400 0.083 0.000 2.502 12 K HA 0.494 4.814 4.320 0.000 0.000 0.257 12 K C -2.579 174.118 176.600 0.162 0.000 0.938 12 K CA -1.652 54.699 56.287 0.107 0.000 0.819 12 K CB 2.514 35.083 32.500 0.115 0.000 1.333 12 K HN 0.302 nan 8.250 nan 0.000 0.434 16 V N 0.066 120.017 119.914 0.061 0.000 2.568 16 V HA -0.203 3.917 4.120 0.000 0.000 0.253 16 V C 1.872 177.927 176.094 -0.064 0.000 1.072 16 V CA 2.663 64.975 62.300 0.020 0.000 1.084 16 V CB -0.447 31.430 31.823 0.091 0.000 0.676 16 V HN 0.665 nan 8.190 nan 0.000 0.469 17 E N -0.140 120.028 120.200 -0.053 0.000 2.072 17 E HA -0.229 4.122 4.350 0.000 0.000 0.190 17 E C 2.059 178.589 176.600 -0.116 0.000 0.982 17 E CA 1.615 57.974 56.400 -0.069 0.000 0.803 17 E CB -0.085 29.589 29.700 -0.044 0.000 0.755 17 E HN 0.818 nan 8.360 nan 0.000 0.453 18 E N 0.498 120.623 120.200 -0.126 0.000 2.110 18 E HA -0.150 4.201 4.350 0.000 0.000 0.193 18 E C 2.076 178.524 176.600 -0.253 0.000 0.988 18 E CA 0.924 57.233 56.400 -0.151 0.000 0.804 18 E CB -0.142 29.497 29.700 -0.101 0.000 0.745 18 E HN 0.281 nan 8.360 nan 0.000 0.458 19 A N 1.826 124.441 122.820 -0.342 0.000 1.898 19 A HA -0.193 4.127 4.320 0.000 0.000 0.216 19 A C 2.162 179.511 177.584 -0.391 0.000 1.181 19 A CA 1.503 53.271 52.037 -0.448 0.000 0.620 19 A CB -0.471 18.063 19.000 -0.776 0.000 0.819 19 A HN 0.095 nan 8.150 nan 0.000 0.442 20 R N -0.810 119.548 120.500 -0.237 0.000 2.081 20 R HA -0.142 4.198 4.340 0.000 0.000 0.235 20 R C 2.014 178.179 176.300 -0.225 0.000 1.131 20 R CA 1.719 57.715 56.100 -0.173 0.000 0.960 20 R CB -0.391 29.848 30.300 -0.101 0.000 0.856 20 R HN 0.433 nan 8.270 nan 0.000 0.436 21 L N 1.192 122.275 121.223 -0.232 0.000 2.056 21 L HA -0.100 4.240 4.340 0.000 0.000 0.207 21 L C 0.736 177.417 176.870 -0.315 0.000 1.078 21 L CA 1.551 56.260 54.840 -0.219 0.000 0.749 21 L CB -0.514 41.443 42.059 -0.170 0.000 0.901 21 L HN 0.184 nan 8.230 nan 0.000 0.433 25 L N 1.109 122.208 121.223 -0.207 0.000 2.017 25 L HA -0.107 4.234 4.340 0.000 0.000 0.208 25 L C 2.071 178.804 176.870 -0.229 0.000 1.073 25 L CA 1.225 55.953 54.840 -0.187 0.000 0.745 25 L CB -0.352 41.600 42.059 -0.178 0.000 0.894 25 L HN 0.055 nan 8.230 nan 0.000 0.432 26 L N 0.213 121.245 121.223 -0.320 0.000 2.622 26 L HA 0.069 4.410 4.340 0.000 0.000 0.233 26 L C 1.573 178.026 176.870 -0.695 0.000 1.156 26 L CA 0.917 55.425 54.840 -0.552 0.000 0.866 26 L CB -1.213 40.454 42.059 -0.653 0.000 0.980 26 L HN 0.364 nan 8.230 nan 0.000 0.448 27 G N -0.599 107.996 108.800 -0.343 0.000 2.361 27 G HA2 -0.336 3.624 3.960 0.000 0.000 0.294 27 G HA3 -0.336 3.624 3.960 0.000 0.000 0.294 27 G C 0.261 175.102 174.900 -0.099 0.000 1.004 27 G CA 0.523 45.510 45.100 -0.189 0.000 0.870 27 G HN 0.531 nan 8.290 nan 0.000 0.510 28 H N -1.634 117.392 119.070 -0.073 0.000 2.559 28 H HA 0.431 4.987 4.556 0.000 0.000 0.343 28 H C 0.488 175.778 175.328 -0.063 0.000 1.209 28 H CA -0.860 55.122 56.048 -0.110 0.000 1.287 28 H CB 1.318 30.953 29.762 -0.212 0.000 1.650 28 H HN 0.075 nan 8.280 nan 0.000 0.567 29 D N -0.044 120.418 120.400 0.103 0.000 2.348 29 D HA 0.071 4.711 4.640 0.000 0.000 0.211 29 D C -0.608 175.907 176.300 0.359 0.000 0.998 29 D CA 0.668 54.792 54.000 0.207 0.000 0.873 29 D CB 0.322 41.284 40.800 0.271 0.000 0.925 29 D HN 0.297 nan 8.370 nan 0.000 0.524 30 F N -2.349 117.745 119.950 0.240 0.000 2.745 30 F HA 0.660 5.187 4.527 0.000 0.000 0.316 30 F C -1.569 174.465 175.800 0.389 0.000 1.155 30 F CA -1.708 56.465 58.000 0.287 0.000 0.937 30 F CB 1.262 40.408 39.000 0.243 0.000 1.361 30 F HN -0.280 nan 8.300 nan 0.000 0.472 31 F N 1.688 121.889 119.950 0.418 0.000 2.622 31 F HA 0.708 5.235 4.527 0.000 0.000 0.318 31 F C -1.800 174.257 175.800 0.428 0.000 1.135 31 F CA -1.308 56.867 58.000 0.292 0.000 1.015 31 F CB 1.688 40.784 39.000 0.160 0.000 1.275 31 F HN 0.516 nan 8.300 nan 0.000 0.457 32 I N 6.938 127.417 120.570 -0.153 0.000 2.404 32 I HA 0.516 4.686 4.170 0.000 0.000 0.293 32 I C -1.149 174.895 176.117 -0.121 0.000 0.992 32 I CA -0.793 60.486 61.300 -0.035 0.000 1.149 32 I CB 1.483 39.461 38.000 -0.037 0.000 1.315 32 I HN 0.601 nan 8.210 nan 0.000 0.446 33 Y N 1.998 122.219 120.300 -0.132 0.000 2.764 33 Y HA 0.590 5.140 4.550 0.000 0.000 0.331 33 Y C -1.067 174.830 175.900 -0.004 0.000 1.280 33 Y CA -1.434 56.622 58.100 -0.074 0.000 1.065 33 Y CB 0.671 39.158 38.460 0.045 0.000 1.319 33 Y HN 0.271 nan 8.280 nan 0.000 0.453 34 T N 2.275 116.828 114.554 -0.001 0.000 2.767 34 T HA 0.178 4.528 4.350 0.000 0.000 0.284 34 T C -1.053 173.648 174.700 0.000 0.000 0.973 34 T CA -0.445 61.608 62.100 -0.079 0.000 0.996 34 T CB 0.537 69.413 68.868 0.014 0.000 0.927 34 T HN 0.616 nan 8.240 nan 0.000 0.456 35 D N 2.466 122.794 120.400 -0.120 0.000 2.358 35 D HA 0.004 4.644 4.640 0.000 0.000 0.258 35 D C 1.275 177.627 176.300 0.086 0.000 1.223 35 D CA -0.048 53.976 54.000 0.040 0.000 0.886 35 D CB 0.869 41.655 40.800 -0.023 0.000 1.120 35 D HN 0.588 nan 8.370 nan 0.000 0.482 36 S N 2.367 118.153 115.700 0.144 0.000 2.595 36 S HA -0.109 4.362 4.470 0.000 0.000 0.235 36 S C 1.240 175.880 174.600 0.066 0.000 0.974 36 S CA 0.430 58.688 58.200 0.096 0.000 0.942 36 S CB 0.167 63.427 63.200 0.100 0.000 0.766 36 S HN 0.644 nan 8.310 nan 0.000 0.536 37 E N 1.256 121.493 120.200 0.062 0.000 2.290 37 E HA -0.029 4.321 4.350 0.000 0.000 0.197 37 E C 0.553 177.171 176.600 0.029 0.000 0.948 37 E CA 1.008 57.434 56.400 0.044 0.000 0.895 37 E CB 0.289 30.018 29.700 0.048 0.000 0.865 37 E HN 0.823 nan 8.360 nan 0.000 0.486 38 D N -2.000 118.414 120.400 0.022 0.000 2.539 38 D HA 0.105 4.745 4.640 0.000 0.000 0.232 38 D C 0.994 177.294 176.300 0.001 0.000 1.256 38 D CA 0.488 54.494 54.000 0.009 0.000 0.810 38 D CB 0.897 41.700 40.800 0.005 0.000 1.090 38 D HN 0.262 nan 8.370 nan 0.000 0.519 39 G N 1.206 110.008 108.800 0.003 0.000 2.166 39 G HA2 -0.233 3.728 3.960 0.000 0.000 0.260 39 G HA3 -0.233 3.728 3.960 0.000 0.000 0.260 39 G C 0.588 175.471 174.900 -0.029 0.000 0.986 39 G CA 0.339 45.435 45.100 -0.006 0.000 0.683 39 G HN 0.792 nan 8.290 nan 0.000 0.527 40 A N -0.488 122.305 122.820 -0.045 0.000 2.313 40 A HA 0.723 5.043 4.320 0.000 0.000 0.261 40 A C 0.754 178.263 177.584 -0.124 0.000 1.090 40 A CA 0.801 52.797 52.037 -0.070 0.000 0.807 40 A CB 0.483 19.446 19.000 -0.062 0.000 1.055 40 A HN 0.743 nan 8.150 nan 0.000 0.492 41 T N 2.605 117.086 114.554 -0.123 0.000 2.749 41 T HA 0.314 4.664 4.350 0.000 0.000 0.295 41 T C -0.043 174.529 174.700 -0.213 0.000 0.936 41 T CA -0.024 61.978 62.100 -0.162 0.000 1.060 41 T CB -0.272 68.532 68.868 -0.106 0.000 0.904 41 T HN 0.661 nan 8.240 nan 0.000 0.500 42 N N 2.491 120.961 118.700 -0.383 0.000 2.335 42 N HA 0.593 5.333 4.740 0.000 0.000 0.304 42 N C -1.013 174.390 175.510 -0.178 0.000 1.135 42 N CA -0.859 51.965 53.050 -0.376 0.000 0.817 42 N CB 2.074 40.127 38.487 -0.723 0.000 1.294 42 N HN 0.425 nan 8.380 nan 0.000 0.497 43 I N 2.491 123.084 120.570 0.039 0.000 2.493 43 I HA 0.178 4.348 4.170 0.000 0.000 0.279 43 I C -1.041 175.324 176.117 0.412 0.000 1.045 43 I CA -0.687 60.738 61.300 0.209 0.000 1.106 43 I CB 1.490 39.531 38.000 0.069 0.000 1.216 43 I HN 0.270 nan 8.210 nan 0.000 0.459 44 L N 9.403 130.935 121.223 0.516 0.000 2.305 44 L HA 0.495 4.836 4.340 0.000 0.000 0.281 44 L C -0.897 176.266 176.870 0.487 0.000 1.085 44 L CA 0.202 55.307 54.840 0.441 0.000 0.813 44 L CB 0.253 42.548 42.059 0.394 0.000 1.157 44 L HN 0.479 nan 8.230 nan 0.000 0.436 45 Y N 2.319 122.744 120.300 0.209 0.000 2.609 45 Y HA 0.582 5.132 4.550 0.000 0.000 0.336 45 Y C -0.778 175.210 175.900 0.146 0.000 1.129 45 Y CA -1.406 56.824 58.100 0.216 0.000 1.040 45 Y CB 0.905 39.470 38.460 0.175 0.000 1.310 45 Y HN 0.620 nan 8.280 nan 0.000 0.460 46 R N 3.212 123.809 120.500 0.162 0.000 2.234 46 R HA 0.410 4.750 4.340 0.000 0.000 0.324 46 R C -0.303 176.066 176.300 0.116 0.000 1.054 46 R CA -0.420 55.714 56.100 0.057 0.000 0.912 46 R CB 0.622 30.991 30.300 0.114 0.000 1.030 46 R HN 0.922 nan 8.270 nan 0.000 0.455 47 R N 1.652 122.148 120.500 -0.007 0.000 2.747 47 R HA 0.013 4.353 4.340 0.000 0.000 0.278 47 R C 1.229 177.582 176.300 0.090 0.000 1.153 47 R CA -0.381 55.770 56.100 0.086 0.000 1.206 47 R CB 0.469 30.776 30.300 0.012 0.000 1.161 47 R HN 0.675 nan 8.270 nan 0.000 0.589 48 E N 1.147 121.400 120.200 0.088 0.000 2.047 48 E HA -0.189 4.161 4.350 0.000 0.000 0.191 48 E C 1.152 177.778 176.600 0.043 0.000 0.987 48 E CA 1.369 57.808 56.400 0.065 0.000 0.799 48 E CB -0.167 29.567 29.700 0.056 0.000 0.752 48 E HN 0.640 nan 8.360 nan 0.000 0.449 49 D N -0.002 120.418 120.400 0.034 0.000 2.392 49 D HA -0.072 4.568 4.640 0.000 0.000 0.228 49 D C 1.342 177.651 176.300 0.015 0.000 1.003 49 D CA 1.073 55.086 54.000 0.021 0.000 0.917 49 D CB -0.069 40.740 40.800 0.015 0.000 0.890 49 D HN 0.317 nan 8.370 nan 0.000 0.532 50 G N -0.412 108.399 108.800 0.018 0.000 2.217 50 G HA2 -0.284 3.676 3.960 0.000 0.000 0.246 50 G HA3 -0.284 3.676 3.960 0.000 0.000 0.246 50 G C 0.353 175.249 174.900 -0.006 0.000 0.990 50 G CA 0.040 45.147 45.100 0.012 0.000 0.627 50 G HN 0.441 nan 8.290 nan 0.000 0.522 51 N N -0.139 118.550 118.700 -0.019 0.000 2.381 51 N HA 0.527 5.267 4.740 0.000 0.000 0.254 51 N C -0.139 175.316 175.510 -0.091 0.000 1.264 51 N CA -0.117 52.907 53.050 -0.044 0.000 0.942 51 N CB 0.647 39.110 38.487 -0.039 0.000 1.190 51 N HN 0.144 nan 8.380 nan 0.000 0.495 52 L N 0.325 121.484 121.223 -0.107 0.000 2.289 52 L HA 0.519 4.859 4.340 0.000 0.000 0.285 52 L C 0.825 177.543 176.870 -0.253 0.000 1.049 52 L CA -0.092 54.645 54.840 -0.171 0.000 0.804 52 L CB 1.061 43.064 42.059 -0.093 0.000 1.195 52 L HN 0.562 nan 8.230 nan 0.000 0.428 53 G N 2.993 111.466 108.800 -0.545 0.000 2.537 53 G HA2 0.689 4.649 3.960 0.000 0.000 0.308 53 G HA3 0.689 4.649 3.960 0.000 0.000 0.308 53 G C -2.041 172.641 174.900 -0.363 0.000 1.237 53 G CA -0.443 44.331 45.100 -0.543 0.000 0.968 53 G HN 0.466 nan 8.290 nan 0.000 0.481 54 L N 0.007 121.253 121.223 0.039 0.000 2.401 54 L HA 0.760 5.100 4.340 0.000 0.000 0.266 54 L C -1.076 175.959 176.870 0.274 0.000 0.991 54 L CA -0.698 54.276 54.840 0.222 0.000 0.818 54 L CB 2.094 44.244 42.059 0.152 0.000 1.321 54 L HN 0.455 nan 8.230 nan 0.000 0.413 55 I N 3.109 123.823 120.570 0.241 0.000 2.465 55 I HA 0.403 4.573 4.170 0.000 0.000 0.291 55 I C -0.672 175.465 176.117 0.032 0.000 1.014 55 I CA -0.420 60.945 61.300 0.108 0.000 1.093 55 I CB 1.935 39.949 38.000 0.024 0.000 1.267 55 I HN 0.559 nan 8.210 nan 0.000 0.431 56 E N 5.120 125.324 120.200 0.007 0.000 2.129 56 E HA 0.644 4.994 4.350 0.000 0.000 0.268 56 E C -0.921 175.657 176.600 -0.037 0.000 0.900 56 E CA -0.626 55.755 56.400 -0.030 0.000 0.755 56 E CB 1.933 31.622 29.700 -0.017 0.000 1.117 56 E HN 0.664 nan 8.360 nan 0.000 0.410 57 A N 4.404 127.190 122.820 -0.057 0.000 2.325 57 A HA 0.695 5.015 4.320 0.000 0.000 0.333 57 A C -0.753 176.802 177.584 -0.048 0.000 1.155 57 A CA -0.648 51.359 52.037 -0.051 0.000 0.814 57 A CB 0.802 19.767 19.000 -0.060 0.000 1.206 57 A HN 0.547 nan 8.150 nan 0.000 0.482 58 K N 2.788 123.166 120.400 -0.037 0.000 2.578 58 K HA 0.370 4.690 4.320 0.000 0.000 0.269 58 K C -1.396 175.189 176.600 -0.025 0.000 0.941 58 K CA -0.809 55.459 56.287 -0.031 0.000 0.847 58 K CB 0.496 32.980 32.500 -0.026 0.000 1.397 58 K HN 0.389 nan 8.250 nan 0.000 0.422 59 L N 0.000 121.209 121.223 -0.023 0.000 2.949 59 L HA 0.000 4.340 4.340 0.000 0.000 0.249 59 L CA 0.000 54.829 54.840 -0.019 0.000 0.813 59 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 59 L HN 0.000 nan 8.230 nan 0.000 0.502