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_E DATA FIRST_RESID 2 DATA SEQUENCE QVVRTKNVTL KPXDVEEARL QXELLGHDFF IYTXXXXXXT NILYRREDGN DATA SEQUENCE LGLIE 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 0.000 175.999 176.000 -0.002 0.000 1.003 2 Q CA 0.000 55.802 55.803 -0.002 0.000 1.022 2 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 3 V N 1.028 120.943 119.914 0.000 0.000 2.459 3 V HA 0.903 5.024 4.120 0.000 0.000 0.295 3 V C -0.307 175.788 176.094 0.002 0.000 1.029 3 V CA -0.442 61.858 62.300 0.001 0.000 0.874 3 V CB 1.346 33.171 31.823 0.002 0.000 0.985 3 V HN 0.579 nan 8.190 nan 0.000 0.438 4 V N 2.926 122.839 119.914 -0.000 0.000 2.398 4 V HA 0.742 4.862 4.120 0.000 0.000 0.286 4 V C 0.045 176.142 176.094 0.004 0.000 1.026 4 V CA -0.761 61.539 62.300 0.001 0.000 0.868 4 V CB 1.285 33.104 31.823 -0.007 0.000 0.982 4 V HN 0.967 nan 8.190 nan 0.000 0.443 5 R N 4.059 124.566 120.500 0.011 0.000 2.296 5 R HA 0.452 4.793 4.340 0.000 0.000 0.323 5 R C 0.606 176.917 176.300 0.017 0.000 1.067 5 R CA 0.592 56.702 56.100 0.015 0.000 0.946 5 R CB 0.538 30.851 30.300 0.021 0.000 0.991 5 R HN 1.110 nan 8.270 nan 0.000 0.448 6 T N 0.382 114.944 114.554 0.014 0.000 2.875 6 T HA 0.456 4.806 4.350 0.000 0.000 0.284 6 T C -0.215 174.499 174.700 0.023 0.000 0.995 6 T CA -0.895 61.214 62.100 0.015 0.000 1.060 6 T CB 1.089 69.961 68.868 0.007 0.000 0.967 6 T HN 0.360 nan 8.240 nan 0.000 0.476 7 K N 3.525 123.944 120.400 0.031 0.000 2.425 7 K HA 0.309 4.630 4.320 0.000 0.000 0.259 7 K C -0.435 176.186 176.600 0.035 0.000 0.978 7 K CA -0.809 55.502 56.287 0.039 0.000 0.883 7 K CB 1.025 33.560 32.500 0.057 0.000 1.110 7 K HN 0.566 nan 8.250 nan 0.000 0.436 8 N N 2.410 121.127 118.700 0.028 0.000 2.470 8 N HA 0.147 4.887 4.740 0.000 0.000 0.268 8 N C -0.685 174.842 175.510 0.029 0.000 1.136 8 N CA 0.131 53.194 53.050 0.023 0.000 0.961 8 N CB 1.368 39.866 38.487 0.017 0.000 1.067 8 N HN 0.163 nan 8.380 nan 0.000 0.468 9 V N 1.048 120.977 119.914 0.025 0.000 2.789 9 V HA 0.252 4.372 4.120 0.000 0.000 0.311 9 V C 0.305 176.411 176.094 0.019 0.000 1.073 9 V CA -0.849 61.468 62.300 0.030 0.000 0.921 9 V CB 2.145 33.988 31.823 0.034 0.000 1.009 9 V HN 0.563 nan 8.190 nan 0.000 0.426 10 T N 5.219 119.789 114.554 0.027 0.000 2.762 10 T HA 0.429 4.780 4.350 0.000 0.000 0.303 10 T C -0.368 174.349 174.700 0.029 0.000 0.977 10 T CA -0.433 61.682 62.100 0.024 0.000 0.961 10 T CB -0.203 68.682 68.868 0.028 0.000 0.944 10 T HN 0.359 nan 8.240 nan 0.000 0.481 11 L N 6.180 127.412 121.223 0.014 0.000 2.660 11 L HA 0.215 4.555 4.340 0.000 0.000 0.272 11 L C 0.680 177.585 176.870 0.059 0.000 1.194 11 L CA 0.943 55.795 54.840 0.020 0.000 0.945 11 L CB -0.033 42.021 42.059 -0.008 0.000 1.212 11 L HN 0.498 nan 8.230 nan 0.000 0.490 12 K N 6.256 126.719 120.400 0.104 0.000 2.156 12 K HA 0.581 4.901 4.320 0.000 0.000 0.254 12 K C -2.214 174.492 176.600 0.177 0.000 0.950 12 K CA -1.680 54.678 56.287 0.119 0.000 0.849 12 K CB 1.497 34.065 32.500 0.112 0.000 1.100 12 K HN 0.305 nan 8.250 nan 0.000 0.434 16 V N -1.568 118.360 119.914 0.024 0.000 2.568 16 V HA -0.219 3.901 4.120 0.000 0.000 0.253 16 V C 1.712 177.776 176.094 -0.049 0.000 1.072 16 V CA 1.673 63.988 62.300 0.024 0.000 1.084 16 V CB -0.821 31.052 31.823 0.082 0.000 0.676 16 V HN 0.508 nan 8.190 nan 0.000 0.469 17 E N 1.366 121.533 120.200 -0.054 0.000 2.006 17 E HA -0.230 4.121 4.350 0.000 0.000 0.192 17 E C 2.168 178.698 176.600 -0.116 0.000 0.993 17 E CA 1.763 58.123 56.400 -0.067 0.000 0.808 17 E CB -0.590 29.080 29.700 -0.050 0.000 0.764 17 E HN 0.782 nan 8.360 nan 0.000 0.449 18 E N 1.829 121.950 120.200 -0.130 0.000 2.070 18 E HA -0.194 4.156 4.350 0.000 0.000 0.197 18 E C 1.951 178.387 176.600 -0.274 0.000 1.004 18 E CA 1.936 58.235 56.400 -0.169 0.000 0.805 18 E CB -0.462 29.156 29.700 -0.136 0.000 0.744 18 E HN 0.196 nan 8.360 nan 0.000 0.451 19 A N 1.130 123.744 122.820 -0.344 0.000 1.908 19 A HA -0.216 4.104 4.320 0.000 0.000 0.218 19 A C 2.386 179.717 177.584 -0.421 0.000 1.181 19 A CA 1.928 53.678 52.037 -0.478 0.000 0.627 19 A CB -0.769 17.853 19.000 -0.631 0.000 0.818 19 A HN 0.329 nan 8.150 nan 0.000 0.445 20 R N -0.622 119.745 120.500 -0.220 0.000 2.115 20 R HA -0.106 4.234 4.340 0.000 0.000 0.230 20 R C 1.950 178.127 176.300 -0.205 0.000 1.111 20 R CA 1.620 57.629 56.100 -0.151 0.000 0.976 20 R CB -0.432 29.822 30.300 -0.078 0.000 0.870 20 R HN 0.442 nan 8.270 nan 0.000 0.445 21 L N 1.416 122.504 121.223 -0.225 0.000 2.141 21 L HA -0.088 4.252 4.340 0.000 0.000 0.209 21 L C 0.892 177.599 176.870 -0.272 0.000 1.094 21 L CA 1.466 56.183 54.840 -0.205 0.000 0.763 21 L CB -0.203 41.753 42.059 -0.172 0.000 0.908 21 L HN 0.189 nan 8.230 nan 0.000 0.437 25 L N 1.815 122.935 121.223 -0.173 0.000 1.944 25 L HA -0.100 4.240 4.340 0.000 0.000 0.218 25 L C 2.619 179.367 176.870 -0.203 0.000 1.075 25 L CA 1.702 56.444 54.840 -0.162 0.000 0.767 25 L CB -0.683 41.282 42.059 -0.158 0.000 0.890 25 L HN 0.055 nan 8.230 nan 0.000 0.434 26 L N 0.086 121.150 121.223 -0.266 0.000 2.447 26 L HA -0.107 4.233 4.340 0.000 0.000 0.225 26 L C 1.392 177.848 176.870 -0.691 0.000 1.148 26 L CA 0.685 55.252 54.840 -0.455 0.000 0.808 26 L CB -1.174 40.624 42.059 -0.435 0.000 0.928 26 L HN 0.694 nan 8.230 nan 0.000 0.448 27 G N -0.118 108.447 108.800 -0.392 0.000 2.273 27 G HA2 -0.252 3.708 3.960 0.000 0.000 0.280 27 G HA3 -0.252 3.708 3.960 0.000 0.000 0.280 27 G C 0.009 174.781 174.900 -0.214 0.000 1.047 27 G CA 0.076 45.021 45.100 -0.259 0.000 0.869 27 G HN 0.435 nan 8.290 nan 0.000 0.502 28 H N -0.447 118.559 119.070 -0.107 0.000 2.567 28 H HA 0.402 4.958 4.556 0.000 0.000 0.345 28 H C 0.365 175.644 175.328 -0.081 0.000 1.169 28 H CA -1.153 54.796 56.048 -0.166 0.000 1.227 28 H CB 1.469 30.951 29.762 -0.466 0.000 1.607 28 H HN 0.130 nan 8.280 nan 0.000 0.534 29 D N 1.542 122.047 120.400 0.175 0.000 2.325 29 D HA 0.068 4.709 4.640 0.000 0.000 0.225 29 D C 0.185 176.716 176.300 0.384 0.000 1.096 29 D CA 0.430 54.577 54.000 0.245 0.000 0.844 29 D CB 0.083 41.040 40.800 0.261 0.000 0.925 29 D HN 0.330 nan 8.370 nan 0.000 0.513 30 F N -1.259 118.843 119.950 0.253 0.000 2.741 30 F HA 0.664 5.191 4.527 0.000 0.000 0.313 30 F C -1.970 174.054 175.800 0.373 0.000 1.153 30 F CA -1.802 56.365 58.000 0.279 0.000 0.931 30 F CB 1.469 40.564 39.000 0.160 0.000 1.335 30 F HN -0.240 nan 8.300 nan 0.000 0.460 31 F N 3.115 123.263 119.950 0.330 0.000 2.683 31 F HA 0.541 5.069 4.527 0.000 0.000 0.333 31 F C -1.947 174.086 175.800 0.388 0.000 1.160 31 F CA -0.978 57.161 58.000 0.232 0.000 1.099 31 F CB 1.132 40.212 39.000 0.132 0.000 1.344 31 F HN 0.824 nan 8.300 nan 0.000 0.534 32 I N 7.451 127.833 120.570 -0.313 0.000 2.488 32 I HA 0.660 4.830 4.170 0.000 0.000 0.299 32 I C -1.655 174.235 176.117 -0.379 0.000 0.984 32 I CA -0.737 60.429 61.300 -0.223 0.000 1.250 32 I CB 1.413 39.349 38.000 -0.107 0.000 1.389 32 I HN 0.675 nan 8.210 nan 0.000 0.488 33 Y N 2.596 122.745 120.300 -0.251 0.000 2.583 33 Y HA 0.618 5.168 4.550 0.000 0.000 0.330 33 Y C -1.377 174.504 175.900 -0.032 0.000 1.185 33 Y CA -0.802 57.213 58.100 -0.141 0.000 1.107 33 Y CB 0.771 39.218 38.460 -0.022 0.000 1.344 33 Y HN 0.522 nan 8.280 nan 0.000 0.463 42 N N 2.109 120.586 118.700 -0.372 0.000 2.419 42 N HA 0.599 5.340 4.740 0.000 0.000 0.277 42 N C -0.983 174.317 175.510 -0.349 0.000 1.006 42 N CA -0.455 52.318 53.050 -0.462 0.000 0.923 42 N CB 1.682 39.614 38.487 -0.924 0.000 1.140 42 N HN 0.503 nan 8.380 nan 0.000 0.488 43 I N 3.001 123.542 120.570 -0.049 0.000 2.521 43 I HA 0.171 4.341 4.170 0.000 0.000 0.277 43 I C -0.431 175.877 176.117 0.319 0.000 1.054 43 I CA -0.487 60.905 61.300 0.153 0.000 1.117 43 I CB 1.352 39.433 38.000 0.136 0.000 1.217 43 I HN 0.299 nan 8.210 nan 0.000 0.469 44 L N 8.553 130.014 121.223 0.397 0.000 2.367 44 L HA 0.482 4.823 4.340 0.000 0.000 0.275 44 L C -0.860 176.250 176.870 0.401 0.000 1.129 44 L CA 0.299 55.336 54.840 0.328 0.000 0.839 44 L CB 0.028 42.295 42.059 0.347 0.000 1.133 44 L HN 0.531 nan 8.230 nan 0.000 0.453 45 Y N 2.950 123.365 120.300 0.192 0.000 2.571 45 Y HA 0.626 5.176 4.550 0.000 0.000 0.341 45 Y C -0.367 175.612 175.900 0.130 0.000 1.076 45 Y CA -1.340 56.875 58.100 0.192 0.000 1.029 45 Y CB 0.810 39.389 38.460 0.198 0.000 1.308 45 Y HN 0.684 nan 8.280 nan 0.000 0.461 46 R N 2.036 122.722 120.500 0.310 0.000 2.584 46 R HA 0.570 4.910 4.340 0.000 0.000 0.253 46 R C 0.118 176.579 176.300 0.269 0.000 1.251 46 R CA -0.002 56.209 56.100 0.184 0.000 1.129 46 R CB 0.396 30.786 30.300 0.149 0.000 1.239 46 R HN 1.033 nan 8.270 nan 0.000 0.595 47 R N -0.400 120.198 120.500 0.163 0.000 4.005 47 R HA -0.330 4.010 4.340 0.000 0.000 0.382 47 R C 0.629 177.025 176.300 0.161 0.000 0.241 47 R CA 1.280 57.474 56.100 0.156 0.000 1.232 47 R CB -1.311 29.095 30.300 0.176 0.000 1.072 47 R HN 0.983 nan 8.270 nan 0.000 0.528 48 E N -0.262 120.046 120.200 0.181 0.000 3.242 48 E HA -0.291 4.059 4.350 0.000 0.000 0.415 48 E C 0.814 177.467 176.600 0.087 0.000 1.511 48 E CA 2.778 59.278 56.400 0.167 0.000 1.206 48 E CB -1.735 28.112 29.700 0.245 0.000 1.484 48 E HN 0.875 nan 8.360 nan 0.000 0.468 49 D N 0.184 120.617 120.400 0.055 0.000 2.224 49 D HA 0.031 4.671 4.640 0.000 0.000 0.205 49 D C 1.546 177.863 176.300 0.028 0.000 0.965 49 D CA 1.833 55.851 54.000 0.030 0.000 0.852 49 D CB 0.154 40.960 40.800 0.009 0.000 0.947 49 D HN 1.059 nan 8.370 nan 0.000 0.494 50 G N 0.061 108.881 108.800 0.033 0.000 2.273 50 G HA2 -0.154 3.806 3.960 0.000 0.000 0.162 50 G HA3 -0.154 3.806 3.960 0.000 0.000 0.162 50 G C -0.049 174.864 174.900 0.022 0.000 1.006 50 G CA -0.234 44.886 45.100 0.032 0.000 0.704 50 G HN 0.372 nan 8.290 nan 0.000 0.487 51 N N -0.394 118.310 118.700 0.006 0.000 2.774 51 N HA 0.516 5.256 4.740 0.000 0.000 0.264 51 N C 0.064 175.549 175.510 -0.041 0.000 1.415 51 N CA -0.830 52.215 53.050 -0.008 0.000 0.815 51 N CB 0.864 39.343 38.487 -0.013 0.000 1.514 51 N HN 0.102 nan 8.380 nan 0.000 0.523 52 L N 0.789 121.989 121.223 -0.039 0.000 2.593 52 L HA 0.228 4.568 4.340 0.000 0.000 0.287 52 L C 1.057 177.841 176.870 -0.143 0.000 1.243 52 L CA 0.388 55.188 54.840 -0.066 0.000 0.890 52 L CB -0.259 41.784 42.059 -0.027 0.000 1.134 52 L HN 0.624 nan 8.230 nan 0.000 0.502 53 G N 3.889 112.518 108.800 -0.286 0.000 2.719 53 G HA2 0.515 4.476 3.960 0.000 0.000 0.298 53 G HA3 0.515 4.476 3.960 0.000 0.000 0.298 53 G C -1.541 173.154 174.900 -0.343 0.000 1.433 53 G CA -0.606 44.267 45.100 -0.378 0.000 1.034 53 G HN 0.546 nan 8.290 nan 0.000 0.517 54 L N 4.137 125.282 121.223 -0.130 0.000 2.272 54 L HA 0.564 4.904 4.340 0.000 0.000 0.284 54 L C 0.223 177.110 176.870 0.027 0.000 1.045 54 L CA -0.823 54.017 54.840 -0.000 0.000 0.842 54 L CB 0.176 42.269 42.059 0.057 0.000 1.224 54 L HN 0.463 nan 8.230 nan 0.000 0.430 55 I N 3.625 124.268 120.570 0.121 0.000 2.872 55 I HA -0.067 4.104 4.170 0.000 0.000 0.291 55 I C 1.077 177.230 176.117 0.060 0.000 1.216 55 I CA 0.442 61.836 61.300 0.158 0.000 1.424 55 I CB 0.734 38.881 38.000 0.245 0.000 1.351 55 I HN 0.735 nan 8.210 nan 0.000 0.592 56 E N 0.000 120.225 120.200 0.041 0.000 2.725 56 E HA 0.000 4.350 4.350 0.000 0.000 0.291 56 E CA 0.000 56.405 56.400 0.009 0.000 0.976 56 E CB 0.000 29.706 29.700 0.009 0.000 0.812 56 E HN 0.000 nan 8.360 nan 0.000 0.440