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_C 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 0.000 175.997 176.000 -0.005 0.000 1.003 2 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 2 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 3 V N 3.890 123.802 119.914 -0.004 0.000 2.432 3 V HA 0.499 4.619 4.120 0.001 0.000 0.275 3 V C -0.081 176.011 176.094 -0.003 0.000 1.043 3 V CA -0.629 61.670 62.300 -0.002 0.000 0.925 3 V CB 1.566 33.390 31.823 0.001 0.000 0.985 3 V HN 0.618 nan 8.190 nan 0.000 0.466 4 V N 6.209 126.120 119.914 -0.004 0.000 2.240 4 V HA 0.271 4.391 4.120 0.001 0.000 0.265 4 V C 0.837 176.931 176.094 -0.000 0.000 1.073 4 V CA -0.555 61.742 62.300 -0.006 0.000 0.857 4 V CB 0.517 32.334 31.823 -0.011 0.000 1.114 4 V HN 0.890 nan 8.190 nan 0.000 0.469 5 R N 3.298 123.801 120.500 0.004 0.000 2.586 5 R HA 0.052 4.392 4.340 0.001 0.000 0.346 5 R C 0.216 176.524 176.300 0.014 0.000 1.044 5 R CA 0.124 56.230 56.100 0.011 0.000 1.004 5 R CB -0.127 30.183 30.300 0.016 0.000 0.968 5 R HN 0.600 nan 8.270 nan 0.000 0.438 6 T N 3.905 118.466 114.554 0.012 0.000 2.860 6 T HA 0.094 4.444 4.350 0.001 0.000 0.299 6 T C -0.141 174.573 174.700 0.023 0.000 1.045 6 T CA -0.002 62.106 62.100 0.014 0.000 1.071 6 T CB 0.740 69.613 68.868 0.008 0.000 0.985 6 T HN 0.508 nan 8.240 nan 0.000 0.537 7 K N 2.390 122.808 120.400 0.029 0.000 2.716 7 K HA 0.184 4.504 4.320 0.001 0.000 0.249 7 K C -0.839 175.780 176.600 0.032 0.000 1.004 7 K CA -0.632 55.677 56.287 0.037 0.000 0.968 7 K CB 0.494 33.029 32.500 0.057 0.000 1.214 7 K HN 0.426 nan 8.250 nan 0.000 0.476 8 N N 2.453 121.167 118.700 0.024 0.000 2.447 8 N HA 0.060 4.800 4.740 0.001 0.000 0.263 8 N C -0.910 174.613 175.510 0.021 0.000 1.226 8 N CA 0.314 53.375 53.050 0.019 0.000 0.906 8 N CB 1.197 39.692 38.487 0.015 0.000 1.060 8 N HN 0.219 nan 8.380 nan 0.000 0.468 9 V N 1.662 121.584 119.914 0.015 0.000 2.525 9 V HA 0.254 4.375 4.120 0.001 0.000 0.299 9 V C 0.095 176.190 176.094 0.002 0.000 1.034 9 V CA -0.974 61.331 62.300 0.009 0.000 0.863 9 V CB 1.743 33.567 31.823 0.002 0.000 0.999 9 V HN 0.702 nan 8.190 nan 0.000 0.423 10 T N 3.231 117.788 114.554 0.006 0.000 2.762 10 T HA 0.603 4.954 4.350 0.001 0.000 0.303 10 T C -0.075 174.630 174.700 0.007 0.000 0.977 10 T CA -0.484 61.620 62.100 0.007 0.000 0.961 10 T CB 0.259 69.135 68.868 0.013 0.000 0.944 10 T HN 0.394 nan 8.240 nan 0.000 0.481 11 L N 3.155 124.377 121.223 -0.002 0.000 2.593 11 L HA 0.121 4.461 4.340 0.001 0.000 0.287 11 L C 0.836 177.727 176.870 0.034 0.000 1.243 11 L CA 0.538 55.379 54.840 0.002 0.000 0.890 11 L CB 0.209 42.263 42.059 -0.009 0.000 1.134 11 L HN 0.654 nan 8.230 nan 0.000 0.502 12 K N 4.709 125.153 120.400 0.073 0.000 2.385 12 K HA 0.554 4.875 4.320 0.001 0.000 0.248 12 K C -2.380 174.312 176.600 0.153 0.000 0.955 12 K CA -1.615 54.733 56.287 0.100 0.000 0.816 12 K CB 2.287 34.853 32.500 0.111 0.000 1.250 12 K HN 0.321 nan 8.250 nan 0.000 0.434 16 V N 1.923 121.843 119.914 0.010 0.000 2.515 16 V HA -0.093 4.027 4.120 0.001 0.000 0.250 16 V C 1.579 177.572 176.094 -0.168 0.000 1.058 16 V CA 1.848 64.094 62.300 -0.090 0.000 1.064 16 V CB -0.344 31.524 31.823 0.075 0.000 0.675 16 V HN 0.555 nan 8.190 nan 0.000 0.461 17 E N 0.032 120.168 120.200 -0.107 0.000 2.153 17 E HA -0.255 4.095 4.350 0.001 0.000 0.194 17 E C 2.068 178.563 176.600 -0.174 0.000 0.988 17 E CA 1.629 57.959 56.400 -0.117 0.000 0.811 17 E CB -0.140 29.515 29.700 -0.075 0.000 0.746 17 E HN 0.817 nan 8.360 nan 0.000 0.466 18 E N 1.041 121.128 120.200 -0.188 0.000 2.047 18 E HA -0.098 4.252 4.350 0.001 0.000 0.191 18 E C 1.935 178.304 176.600 -0.384 0.000 0.987 18 E CA 1.439 57.707 56.400 -0.220 0.000 0.799 18 E CB -0.265 29.343 29.700 -0.153 0.000 0.752 18 E HN 0.152 nan 8.360 nan 0.000 0.449 19 A N 1.160 123.669 122.820 -0.520 0.000 1.940 19 A HA -0.213 4.107 4.320 0.001 0.000 0.219 19 A C 2.313 179.436 177.584 -0.767 0.000 1.176 19 A CA 1.760 53.286 52.037 -0.853 0.000 0.631 19 A CB -0.681 17.747 19.000 -0.953 0.000 0.814 19 A HN 0.274 nan 8.150 nan 0.000 0.446 20 R N -0.765 119.475 120.500 -0.434 0.000 2.081 20 R HA -0.143 4.197 4.340 0.001 0.000 0.235 20 R C 2.094 178.208 176.300 -0.309 0.000 1.131 20 R CA 1.797 57.717 56.100 -0.300 0.000 0.960 20 R CB -0.450 29.740 30.300 -0.184 0.000 0.856 20 R HN 0.462 nan 8.270 nan 0.000 0.436 21 L N 1.557 122.600 121.223 -0.299 0.000 1.994 21 L HA -0.115 4.225 4.340 0.001 0.000 0.208 21 L C 1.007 177.690 176.870 -0.312 0.000 1.071 21 L CA 1.607 56.298 54.840 -0.248 0.000 0.745 21 L CB -0.549 41.392 42.059 -0.198 0.000 0.892 21 L HN 0.235 nan 8.230 nan 0.000 0.431 25 L N 1.676 122.798 121.223 -0.168 0.000 1.971 25 L HA -0.156 4.185 4.340 0.001 0.000 0.215 25 L C 2.380 179.153 176.870 -0.161 0.000 1.072 25 L CA 1.527 56.282 54.840 -0.142 0.000 0.758 25 L CB -0.581 41.394 42.059 -0.140 0.000 0.889 25 L HN 0.162 nan 8.230 nan 0.000 0.433 26 L N -0.060 121.016 121.223 -0.246 0.000 2.551 26 L HA -0.127 4.213 4.340 0.001 0.000 0.230 26 L C 1.729 178.372 176.870 -0.379 0.000 1.163 26 L CA 0.821 55.424 54.840 -0.396 0.000 0.826 26 L CB -0.984 40.645 42.059 -0.717 0.000 0.943 26 L HN 0.694 nan 8.230 nan 0.000 0.452 27 G N -1.395 107.290 108.800 -0.192 0.000 2.184 27 G HA2 -0.282 3.679 3.960 0.001 0.000 0.264 27 G HA3 -0.282 3.679 3.960 0.001 0.000 0.264 27 G C 0.284 175.246 174.900 0.104 0.000 0.975 27 G CA 0.362 45.444 45.100 -0.031 0.000 0.642 27 G HN 0.419 nan 8.290 nan 0.000 0.536 28 H N 0.802 119.842 119.070 -0.049 0.000 2.639 28 H HA 0.429 4.986 4.556 0.001 0.000 0.373 28 H C 1.197 176.518 175.328 -0.012 0.000 1.372 28 H CA 0.005 56.010 56.048 -0.071 0.000 1.448 28 H CB 0.573 30.125 29.762 -0.350 0.000 1.544 28 H HN 0.425 nan 8.280 nan 0.000 0.615 29 D N -0.577 119.970 120.400 0.245 0.000 2.479 29 D HA 0.063 4.704 4.640 0.001 0.000 0.218 29 D C -0.272 176.274 176.300 0.409 0.000 1.177 29 D CA -0.074 54.088 54.000 0.270 0.000 0.830 29 D CB -0.171 40.787 40.800 0.262 0.000 1.014 29 D HN 0.274 nan 8.370 nan 0.000 0.503 30 F N -1.397 118.711 119.950 0.264 0.000 2.686 30 F HA 0.778 5.305 4.527 0.000 0.000 0.311 30 F C -2.138 173.893 175.800 0.384 0.000 1.128 30 F CA -2.049 56.129 58.000 0.296 0.000 0.946 30 F CB 1.508 40.618 39.000 0.185 0.000 1.336 30 F HN -0.215 nan 8.300 nan 0.000 0.457 31 F N 3.046 123.076 119.950 0.134 0.000 2.749 31 F HA 0.513 5.040 4.527 0.000 0.000 0.339 31 F C -1.784 174.182 175.800 0.277 0.000 1.211 31 F CA -0.888 57.139 58.000 0.044 0.000 1.099 31 F CB 1.033 40.013 39.000 -0.033 0.000 1.359 31 F HN 0.820 nan 8.300 nan 0.000 0.549 32 I N 7.709 128.124 120.570 -0.260 0.000 2.532 32 I HA 0.590 4.760 4.170 0.001 0.000 0.292 32 I C -1.364 174.670 176.117 -0.138 0.000 1.014 32 I CA -0.348 60.910 61.300 -0.070 0.000 1.340 32 I CB 0.973 38.954 38.000 -0.032 0.000 1.422 32 I HN 0.715 nan 8.210 nan 0.000 0.528 33 Y N 2.216 122.449 120.300 -0.111 0.000 2.852 33 Y HA 0.417 4.968 4.550 0.000 0.000 0.350 33 Y C -1.611 174.308 175.900 0.033 0.000 1.272 33 Y CA -1.169 56.916 58.100 -0.026 0.000 1.086 33 Y CB 0.828 39.386 38.460 0.165 0.000 1.408 33 Y HN 0.315 nan 8.280 nan 0.000 0.447 34 T N 1.878 116.429 114.554 -0.004 0.000 2.771 34 T HA 0.213 4.564 4.350 0.001 0.000 0.281 34 T C -1.193 173.490 174.700 -0.028 0.000 0.982 34 T CA -0.400 61.642 62.100 -0.095 0.000 0.978 34 T CB 0.816 69.686 68.868 0.004 0.000 0.930 34 T HN 0.661 nan 8.240 nan 0.000 0.447 35 D N 2.111 122.431 120.400 -0.134 0.000 2.451 35 D HA 0.024 4.665 4.640 0.001 0.000 0.254 35 D C 1.471 177.814 176.300 0.071 0.000 1.204 35 D CA 0.206 54.214 54.000 0.012 0.000 0.896 35 D CB 0.688 41.471 40.800 -0.028 0.000 1.136 35 D HN 0.491 nan 8.370 nan 0.000 0.499 36 S N 2.969 118.745 115.700 0.126 0.000 2.465 36 S HA -0.177 4.294 4.470 0.001 0.000 0.241 36 S C 1.266 175.900 174.600 0.056 0.000 1.000 36 S CA 0.703 58.956 58.200 0.088 0.000 0.964 36 S CB 0.009 63.264 63.200 0.091 0.000 0.763 36 S HN 0.532 nan 8.310 nan 0.000 0.512 37 E N 1.598 121.830 120.200 0.052 0.000 2.290 37 E HA 0.054 4.404 4.350 0.001 0.000 0.197 37 E C 0.451 177.065 176.600 0.022 0.000 0.948 37 E CA 1.069 57.490 56.400 0.035 0.000 0.895 37 E CB -0.039 29.683 29.700 0.036 0.000 0.865 37 E HN 0.911 nan 8.360 nan 0.000 0.486 38 D N -1.460 118.949 120.400 0.016 0.000 2.620 38 D HA 0.162 4.803 4.640 0.001 0.000 0.260 38 D C 1.133 177.430 176.300 -0.006 0.000 1.367 38 D CA 0.227 54.230 54.000 0.004 0.000 0.805 38 D CB 0.109 40.910 40.800 0.002 0.000 1.096 38 D HN 0.088 nan 8.370 nan 0.000 0.488 39 G N 0.141 108.938 108.800 -0.005 0.000 2.225 39 G HA2 -0.239 3.721 3.960 0.001 0.000 0.272 39 G HA3 -0.239 3.721 3.960 0.001 0.000 0.272 39 G C 0.682 175.559 174.900 -0.037 0.000 0.996 39 G CA 0.479 45.570 45.100 -0.015 0.000 0.710 39 G HN 0.928 nan 8.290 nan 0.000 0.522 40 A N -0.339 122.450 122.820 -0.051 0.000 2.407 40 A HA 0.646 4.966 4.320 0.001 0.000 0.248 40 A C 0.850 178.360 177.584 -0.125 0.000 1.082 40 A CA 1.008 53.003 52.037 -0.069 0.000 0.785 40 A CB 0.512 19.477 19.000 -0.059 0.000 1.020 40 A HN 1.315 nan 8.150 nan 0.000 0.489 41 T N 2.294 116.780 114.554 -0.112 0.000 2.761 41 T HA 0.305 4.655 4.350 0.001 0.000 0.296 41 T C 0.052 174.640 174.700 -0.185 0.000 0.934 41 T CA -0.189 61.823 62.100 -0.147 0.000 1.091 41 T CB -0.827 67.990 68.868 -0.084 0.000 0.896 41 T HN 0.708 nan 8.240 nan 0.000 0.515 42 N N 3.627 122.115 118.700 -0.353 0.000 2.362 42 N HA 0.640 5.380 4.740 0.001 0.000 0.299 42 N C -1.376 174.080 175.510 -0.090 0.000 1.170 42 N CA -0.951 51.909 53.050 -0.317 0.000 0.825 42 N CB 1.483 39.575 38.487 -0.658 0.000 1.299 42 N HN 0.433 nan 8.380 nan 0.000 0.502 43 I N 2.212 122.868 120.570 0.144 0.000 2.542 43 I HA 0.204 4.375 4.170 0.001 0.000 0.278 43 I C -0.850 175.554 176.117 0.478 0.000 1.069 43 I CA -0.336 61.154 61.300 0.317 0.000 1.100 43 I CB 1.341 39.477 38.000 0.227 0.000 1.204 43 I HN 0.358 nan 8.210 nan 0.000 0.470 44 L N 8.155 129.702 121.223 0.541 0.000 2.417 44 L HA 0.612 4.952 4.340 0.001 0.000 0.268 44 L C -0.882 176.262 176.870 0.455 0.000 1.158 44 L CA 0.281 55.359 54.840 0.397 0.000 0.819 44 L CB 0.379 42.611 42.059 0.289 0.000 1.112 44 L HN 0.572 nan 8.230 nan 0.000 0.458 45 Y N 1.486 121.899 120.300 0.189 0.000 2.573 45 Y HA 0.517 5.067 4.550 0.001 0.000 0.328 45 Y C -0.968 175.007 175.900 0.125 0.000 1.170 45 Y CA -1.497 56.716 58.100 0.188 0.000 1.078 45 Y CB 0.535 39.124 38.460 0.215 0.000 1.341 45 Y HN 0.590 nan 8.280 nan 0.000 0.459 46 R N 3.433 124.046 120.500 0.188 0.000 2.316 46 R HA 0.396 4.736 4.340 0.001 0.000 0.314 46 R C -0.144 176.261 176.300 0.175 0.000 1.069 46 R CA -0.167 55.986 56.100 0.089 0.000 0.959 46 R CB 0.440 30.806 30.300 0.110 0.000 0.987 46 R HN 0.814 nan 8.270 nan 0.000 0.446 47 R N 2.477 123.009 120.500 0.053 0.000 2.574 47 R HA 0.072 4.412 4.340 0.001 0.000 0.266 47 R C 0.822 177.189 176.300 0.112 0.000 1.157 47 R CA -0.474 55.712 56.100 0.144 0.000 1.187 47 R CB 0.432 30.766 30.300 0.057 0.000 1.179 47 R HN 0.710 nan 8.270 nan 0.000 0.600 48 E N 0.995 121.259 120.200 0.108 0.000 2.106 48 E HA -0.172 4.178 4.350 0.001 0.000 0.192 48 E C 0.947 177.577 176.600 0.049 0.000 0.984 48 E CA 1.338 57.781 56.400 0.073 0.000 0.806 48 E CB -0.044 29.695 29.700 0.064 0.000 0.750 48 E HN 0.580 nan 8.360 nan 0.000 0.458 49 D N -0.436 119.989 120.400 0.042 0.000 2.378 49 D HA -0.037 4.603 4.640 0.001 0.000 0.227 49 D C 1.333 177.645 176.300 0.020 0.000 1.012 49 D CA 0.945 54.961 54.000 0.026 0.000 0.905 49 D CB 0.146 40.958 40.800 0.021 0.000 0.895 49 D HN 0.273 nan 8.370 nan 0.000 0.532 50 G N -0.442 108.372 108.800 0.024 0.000 2.284 50 G HA2 -0.276 3.684 3.960 0.001 0.000 0.230 50 G HA3 -0.276 3.684 3.960 0.001 0.000 0.230 50 G C 0.357 175.258 174.900 0.003 0.000 1.021 50 G CA -0.005 45.106 45.100 0.017 0.000 0.619 50 G HN 0.434 nan 8.290 nan 0.000 0.510 51 N N 0.669 119.363 118.700 -0.009 0.000 2.347 51 N HA 0.571 5.311 4.740 0.001 0.000 0.253 51 N C 0.120 175.589 175.510 -0.068 0.000 1.274 51 N CA 0.508 53.538 53.050 -0.033 0.000 0.941 51 N CB 0.918 39.385 38.487 -0.033 0.000 1.200 51 N HN 0.735 nan 8.380 nan 0.000 0.514 52 L N -2.484 118.675 121.223 -0.106 0.000 2.322 52 L HA 0.799 5.139 4.340 0.001 0.000 0.281 52 L C 0.509 177.198 176.870 -0.302 0.000 1.014 52 L CA -0.753 53.963 54.840 -0.206 0.000 0.815 52 L CB 1.285 43.262 42.059 -0.138 0.000 1.247 52 L HN 0.460 nan 8.230 nan 0.000 0.421 53 G N 2.019 110.425 108.800 -0.656 0.000 2.552 53 G HA2 0.685 4.645 3.960 0.001 0.000 0.318 53 G HA3 0.685 4.645 3.960 0.001 0.000 0.318 53 G C -1.506 173.112 174.900 -0.469 0.000 1.240 53 G CA -0.672 44.089 45.100 -0.566 0.000 1.002 53 G HN 0.747 nan 8.290 nan 0.000 0.493 54 L N 0.331 121.504 121.223 -0.083 0.000 2.441 54 L HA 0.514 4.854 4.340 0.001 0.000 0.270 54 L C -1.011 175.998 176.870 0.233 0.000 0.973 54 L CA -0.731 54.184 54.840 0.124 0.000 0.842 54 L CB 1.524 43.645 42.059 0.103 0.000 1.239 54 L HN 0.281 nan 8.230 nan 0.000 0.406 55 I N 3.334 124.104 120.570 0.333 0.000 2.428 55 I HA 0.354 4.525 4.170 0.001 0.000 0.296 55 I C 0.199 176.378 176.117 0.103 0.000 0.985 55 I CA -0.235 61.192 61.300 0.211 0.000 1.260 55 I CB 1.712 39.809 38.000 0.161 0.000 1.389 55 I HN 0.704 nan 8.210 nan 0.000 0.484 56 E N 4.839 125.071 120.200 0.053 0.000 2.101 56 E HA 0.492 4.842 4.350 0.001 0.000 0.260 56 E C -0.670 175.928 176.600 -0.003 0.000 0.897 56 E CA -0.708 55.695 56.400 0.006 0.000 0.744 56 E CB 1.150 30.850 29.700 0.001 0.000 1.140 56 E HN 0.709 nan 8.360 nan 0.000 0.419 57 A N 5.425 128.235 122.820 -0.016 0.000 2.476 57 A HA 0.110 4.430 4.320 0.001 0.000 0.275 57 A C -0.174 177.397 177.584 -0.023 0.000 1.133 57 A CA 0.064 52.089 52.037 -0.020 0.000 0.797 57 A CB 0.065 19.050 19.000 -0.025 0.000 1.081 57 A HN 0.561 nan 8.150 nan 0.000 0.510 58 K N 3.323 123.713 120.400 -0.017 0.000 2.264 58 K HA 0.499 4.819 4.320 0.001 0.000 0.277 58 K C -0.358 176.232 176.600 -0.017 0.000 1.067 58 K CA -0.138 56.139 56.287 -0.016 0.000 0.900 58 K CB 0.813 33.307 32.500 -0.011 0.000 1.124 58 K HN 0.752 nan 8.250 nan 0.000 0.469 59 L N 0.000 121.212 121.223 -0.018 0.000 2.949 59 L HA 0.000 4.340 4.340 0.001 0.000 0.249 59 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 59 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 59 L HN 0.000 nan 8.230 nan 0.000 0.502