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 1loc_1_F DATA FIRST_RESID 1 DATA SEQUENCE ETSYTLNEVV PLKEFVPEWV RIGFSATTGA EFAAHEVLSW YFHSELA 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.565 176.600 -0.058 0.000 1.382 1 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 1 E CB 0.000 29.685 29.700 -0.025 0.000 0.812 2 T N 1.501 116.014 114.554 -0.068 0.000 2.758 2 T HA 0.630 4.978 4.350 -0.005 0.000 0.285 2 T C -0.284 174.283 174.700 -0.222 0.000 0.981 2 T CA -0.556 61.455 62.100 -0.148 0.000 0.965 2 T CB 0.738 69.557 68.868 -0.082 0.000 0.927 2 T HN 0.499 nan 8.240 nan 0.000 0.448 3 S N 2.441 117.924 115.700 -0.362 0.000 2.599 3 S HA 0.814 5.282 4.470 -0.005 0.000 0.287 3 S C -1.626 172.615 174.600 -0.599 0.000 1.105 3 S CA -0.991 57.020 58.200 -0.315 0.000 0.899 3 S CB 1.231 64.354 63.200 -0.127 0.000 1.100 3 S HN 0.576 nan 8.310 nan 0.000 0.482 4 Y N -0.233 120.076 120.300 0.014 0.000 2.442 4 Y HA 0.684 5.231 4.550 -0.005 0.000 0.344 4 Y C 0.246 176.157 175.900 0.017 0.000 0.976 4 Y CA -0.665 57.443 58.100 0.013 0.000 1.040 4 Y CB 2.681 41.148 38.460 0.012 0.000 1.228 4 Y HN 0.755 nan 8.280 nan 0.000 0.451 5 T N 3.932 118.570 114.554 0.140 0.000 2.906 5 T HA 0.690 5.037 4.350 -0.005 0.000 0.295 5 T C -1.840 172.910 174.700 0.084 0.000 1.061 5 T CA -0.643 61.512 62.100 0.091 0.000 1.000 5 T CB 1.907 70.805 68.868 0.051 0.000 1.103 5 T HN 0.423 nan 8.240 nan 0.000 0.486 6 L N 2.374 123.636 121.223 0.066 0.000 2.445 6 L HA 0.708 5.046 4.340 -0.005 0.000 0.262 6 L C -1.758 175.136 176.870 0.041 0.000 0.974 6 L CA -0.432 54.438 54.840 0.050 0.000 0.822 6 L CB 2.071 44.158 42.059 0.046 0.000 1.339 6 L HN 0.702 nan 8.230 nan 0.000 0.409 7 N N 2.441 121.161 118.700 0.032 0.000 2.249 7 N HA 0.727 5.464 4.740 -0.005 0.000 0.296 7 N C -1.747 173.778 175.510 0.024 0.000 1.051 7 N CA -0.663 52.405 53.050 0.029 0.000 0.815 7 N CB 2.018 40.521 38.487 0.027 0.000 1.487 7 N HN 0.559 nan 8.380 nan 0.000 0.475 8 E N 0.837 121.051 120.200 0.023 0.000 2.372 8 E HA 0.414 4.762 4.350 -0.005 0.000 0.279 8 E C -1.726 174.889 176.600 0.025 0.000 0.946 8 E CA -0.695 55.716 56.400 0.018 0.000 0.769 8 E CB 1.705 31.409 29.700 0.008 0.000 1.230 8 E HN 0.203 nan 8.360 nan 0.000 0.442 9 V N 3.524 123.456 119.914 0.030 0.000 2.432 9 V HA 0.393 4.510 4.120 -0.005 0.000 0.271 9 V C -0.527 175.604 176.094 0.061 0.000 1.046 9 V CA -0.406 61.920 62.300 0.044 0.000 0.945 9 V CB 1.154 33.003 31.823 0.043 0.000 0.992 9 V HN 0.508 nan 8.190 nan 0.000 0.471 10 V N 7.281 127.244 119.914 0.082 0.000 2.398 10 V HA 0.301 4.418 4.120 -0.005 0.000 0.282 10 V C -2.346 173.874 176.094 0.209 0.000 1.014 10 V CA -1.658 60.721 62.300 0.132 0.000 0.838 10 V CB 1.497 33.355 31.823 0.058 0.000 1.018 10 V HN 0.775 nan 8.190 nan 0.000 0.432 11 P HA 0.086 nan 4.420 nan 0.000 0.254 11 P C 0.976 178.371 177.300 0.158 0.000 1.467 11 P CA -0.071 63.118 63.100 0.147 0.000 1.281 11 P CB 0.380 32.110 31.700 0.050 0.000 1.754 12 L N 2.805 124.126 121.223 0.163 0.000 2.051 12 L HA -0.241 4.096 4.340 -0.005 0.000 0.214 12 L C 2.171 179.065 176.870 0.040 0.000 1.076 12 L CA 1.910 56.848 54.840 0.163 0.000 0.758 12 L CB -0.622 41.492 42.059 0.090 0.000 0.890 12 L HN 0.234 nan 8.230 nan 0.000 0.433 13 K N -0.787 119.586 120.400 -0.047 0.000 2.173 13 K HA -0.246 4.071 4.320 -0.005 0.000 0.207 13 K C 1.796 178.280 176.600 -0.194 0.000 1.046 13 K CA 1.821 58.048 56.287 -0.099 0.000 0.929 13 K CB -0.053 32.387 32.500 -0.101 0.000 0.720 13 K HN 0.387 nan 8.250 nan 0.000 0.453 14 E N -1.370 118.579 120.200 -0.418 0.000 2.478 14 E HA -0.020 4.327 4.350 -0.005 0.000 0.194 14 E C 0.802 176.976 176.600 -0.711 0.000 1.045 14 E CA 0.397 56.408 56.400 -0.649 0.000 0.868 14 E CB 0.289 29.418 29.700 -0.952 0.000 0.885 14 E HN 0.184 nan 8.360 nan 0.000 0.505 15 F N -1.319 118.630 119.950 -0.001 0.000 2.592 15 F HA 0.242 4.766 4.527 -0.004 0.000 0.280 15 F C 0.717 176.519 175.800 0.003 0.000 1.083 15 F CA -0.150 57.851 58.000 0.001 0.000 1.365 15 F CB 0.440 39.441 39.000 0.002 0.000 1.100 15 F HN -0.222 nan 8.300 nan 0.000 0.633 16 V N 1.153 121.154 119.914 0.145 0.000 2.815 16 V HA 0.486 4.603 4.120 -0.005 0.000 0.314 16 V C -1.950 174.172 176.094 0.046 0.000 1.064 16 V CA -2.034 60.324 62.300 0.095 0.000 0.952 16 V CB 2.108 33.996 31.823 0.108 0.000 1.020 16 V HN -0.117 nan 8.190 nan 0.000 0.439 17 P HA 0.286 nan 4.420 nan 0.000 0.274 17 P C 0.455 177.774 177.300 0.031 0.000 1.260 17 P CA -0.246 62.882 63.100 0.048 0.000 0.793 17 P CB 0.607 32.351 31.700 0.074 0.000 1.048 18 E N -1.073 119.146 120.200 0.031 0.000 2.106 18 E HA -0.104 4.243 4.350 -0.005 0.000 0.192 18 E C -0.171 176.346 176.600 -0.140 0.000 0.984 18 E CA 1.105 57.464 56.400 -0.068 0.000 0.806 18 E CB -0.075 29.586 29.700 -0.066 0.000 0.750 18 E HN 0.430 nan 8.360 nan 0.000 0.458 19 W N 0.840 122.138 121.300 -0.004 0.000 2.573 19 W HA 0.388 5.048 4.660 0.000 0.000 0.326 19 W C -0.416 176.097 176.519 -0.010 0.000 1.049 19 W CA -0.813 56.528 57.345 -0.007 0.000 1.220 19 W CB 1.418 30.872 29.460 -0.010 0.000 1.373 19 W HN -0.247 nan 8.180 nan 0.000 0.507 20 V N 0.402 120.436 119.914 0.200 0.000 3.130 20 V HA 0.675 4.793 4.120 -0.005 0.000 0.310 20 V C -0.538 175.600 176.094 0.073 0.000 1.158 20 V CA -1.734 60.627 62.300 0.102 0.000 1.029 20 V CB 2.050 33.901 31.823 0.046 0.000 1.057 20 V HN 0.568 nan 8.190 nan 0.000 0.436 21 R N 1.175 121.690 120.500 0.025 0.000 2.720 21 R HA 0.801 5.139 4.340 -0.005 0.000 0.272 21 R C -0.872 175.392 176.300 -0.061 0.000 0.991 21 R CA -0.650 55.438 56.100 -0.020 0.000 1.010 21 R CB 2.129 32.422 30.300 -0.012 0.000 1.141 21 R HN 0.953 nan 8.270 nan 0.000 0.494 22 I N -2.303 118.198 120.570 -0.114 0.000 2.740 22 I HA 0.901 5.069 4.170 -0.005 0.000 0.303 22 I C 0.016 176.075 176.117 -0.096 0.000 1.044 22 I CA -0.654 60.561 61.300 -0.142 0.000 1.064 22 I CB 2.500 40.332 38.000 -0.279 0.000 1.249 22 I HN 0.682 nan 8.210 nan 0.000 0.433 23 G N 2.829 111.498 108.800 -0.217 0.000 2.427 23 G HA2 0.566 4.523 3.960 -0.005 0.000 0.306 23 G HA3 0.566 4.523 3.960 -0.005 0.000 0.306 23 G C -2.050 172.445 174.900 -0.676 0.000 1.280 23 G CA -0.722 44.152 45.100 -0.377 0.000 0.837 23 G HN 0.497 nan 8.290 nan 0.000 0.482 24 F N 0.840 120.657 119.950 -0.223 0.000 2.546 24 F HA 0.793 5.318 4.527 -0.003 0.000 0.320 24 F C 0.616 176.330 175.800 -0.143 0.000 1.076 24 F CA -0.663 57.203 58.000 -0.224 0.000 0.928 24 F CB 2.676 41.495 39.000 -0.302 0.000 1.189 24 F HN 0.617 nan 8.300 nan 0.000 0.465 25 S N 1.001 116.744 115.700 0.071 0.000 2.569 25 S HA 0.982 5.450 4.470 -0.005 0.000 0.280 25 S C -1.203 173.352 174.600 -0.074 0.000 1.111 25 S CA -0.749 57.447 58.200 -0.007 0.000 0.887 25 S CB 2.000 65.184 63.200 -0.025 0.000 1.095 25 S HN 1.140 nan 8.310 nan 0.000 0.476 26 A N 1.385 124.124 122.820 -0.136 0.000 2.549 26 A HA 0.937 5.254 4.320 -0.005 0.000 0.297 26 A C -0.285 177.152 177.584 -0.245 0.000 1.061 26 A CA -0.579 51.272 52.037 -0.310 0.000 0.690 26 A CB 1.486 20.184 19.000 -0.503 0.000 1.287 26 A HN 1.664 nan 8.150 nan 0.000 0.402 27 T N -1.215 113.182 114.554 -0.261 0.000 2.883 27 T HA 0.888 5.235 4.350 -0.005 0.000 0.296 27 T C -0.138 174.556 174.700 -0.010 0.000 1.117 27 T CA -0.051 61.989 62.100 -0.100 0.000 1.006 27 T CB 1.592 70.429 68.868 -0.053 0.000 1.191 27 T HN 1.648 nan 8.240 nan 0.000 0.508 28 T N -1.981 112.613 114.554 0.067 0.000 2.907 28 T HA 0.889 5.237 4.350 -0.005 0.000 0.290 28 T C 0.427 175.185 174.700 0.096 0.000 1.066 28 T CA -0.191 61.993 62.100 0.140 0.000 1.012 28 T CB 1.678 70.672 68.868 0.210 0.000 1.184 28 T HN 1.132 nan 8.240 nan 0.000 0.522 29 G N -0.258 108.609 108.800 0.112 0.000 3.341 29 G HA2 0.558 4.515 3.960 -0.005 0.000 0.186 29 G HA3 0.558 4.515 3.960 -0.005 0.000 0.186 29 G C 1.188 176.153 174.900 0.108 0.000 1.430 29 G CA 0.157 45.305 45.100 0.080 0.000 0.961 29 G HN 1.008 nan 8.290 nan 0.000 0.767 30 A N -0.242 122.627 122.820 0.082 0.000 1.929 30 A HA 0.300 4.617 4.320 -0.005 0.000 0.216 30 A C 1.062 178.714 177.584 0.114 0.000 1.176 30 A CA 1.179 53.269 52.037 0.089 0.000 0.628 30 A CB -0.320 18.706 19.000 0.044 0.000 0.816 30 A HN 0.479 nan 8.150 nan 0.000 0.444 31 E N -1.443 118.790 120.200 0.055 0.000 2.232 31 E HA 0.584 4.931 4.350 -0.005 0.000 0.264 31 E C -1.072 175.557 176.600 0.050 0.000 0.973 31 E CA -0.714 55.644 56.400 -0.070 0.000 0.849 31 E CB 1.452 31.068 29.700 -0.139 0.000 1.198 31 E HN 0.441 nan 8.360 nan 0.000 0.407 32 F N -1.214 118.741 119.950 0.008 0.000 2.685 32 F HA 0.891 5.415 4.527 -0.005 0.000 0.315 32 F C -1.206 174.579 175.800 -0.025 0.000 1.126 32 F CA -1.158 56.851 58.000 0.015 0.000 0.950 32 F CB 1.307 40.316 39.000 0.014 0.000 1.360 32 F HN 0.529 nan 8.300 nan 0.000 0.469 33 A N 0.625 123.577 122.820 0.219 0.000 2.590 33 A HA 0.772 5.089 4.320 -0.005 0.000 0.296 33 A C -1.556 175.945 177.584 -0.139 0.000 1.050 33 A CA -0.479 51.542 52.037 -0.027 0.000 0.697 33 A CB 0.508 19.369 19.000 -0.231 0.000 1.277 33 A HN 1.970 nan 8.150 nan 0.000 0.411 34 A N 1.682 124.420 122.820 -0.137 0.000 2.354 34 A HA 0.682 5.000 4.320 -0.005 0.000 0.269 34 A C -0.277 177.153 177.584 -0.257 0.000 1.109 34 A CA -0.171 51.809 52.037 -0.096 0.000 0.800 34 A CB 0.095 19.072 19.000 -0.039 0.000 1.045 34 A HN 0.796 nan 8.150 nan 0.000 0.489 35 H N 1.857 120.915 119.070 -0.020 0.000 2.727 35 H HA 0.406 4.959 4.556 -0.004 0.000 0.330 35 H C -1.014 174.267 175.328 -0.078 0.000 0.986 35 H CA -0.355 55.662 56.048 -0.052 0.000 1.251 35 H CB 1.339 31.069 29.762 -0.054 0.000 1.493 35 H HN 0.797 nan 8.280 nan 0.000 0.515 36 E N 1.949 122.146 120.200 -0.006 0.000 2.343 36 E HA 0.497 4.844 4.350 -0.005 0.000 0.270 36 E C -0.890 175.628 176.600 -0.137 0.000 0.895 36 E CA -1.062 55.302 56.400 -0.061 0.000 0.767 36 E CB 3.460 33.136 29.700 -0.039 0.000 1.248 36 E HN 0.137 nan 8.360 nan 0.000 0.440 37 V N 2.724 122.528 119.914 -0.183 0.000 2.555 37 V HA 0.167 4.284 4.120 -0.005 0.000 0.302 37 V C -0.015 176.016 176.094 -0.105 0.000 1.038 37 V CA -0.448 61.698 62.300 -0.257 0.000 0.887 37 V CB 1.530 33.023 31.823 -0.551 0.000 0.991 37 V HN 0.611 nan 8.190 nan 0.000 0.434 38 L N 2.892 124.080 121.223 -0.058 0.000 2.425 38 L HA 0.335 4.672 4.340 -0.005 0.000 0.215 38 L C 0.868 177.776 176.870 0.064 0.000 1.065 38 L CA 0.846 55.690 54.840 0.007 0.000 0.842 38 L CB 0.203 42.266 42.059 0.007 0.000 1.033 38 L HN 0.849 nan 8.230 nan 0.000 0.474 39 S N -2.685 113.075 115.700 0.100 0.000 2.537 39 S HA 0.559 5.026 4.470 -0.005 0.000 0.270 39 S C -1.919 172.881 174.600 0.334 0.000 1.142 39 S CA -0.715 57.602 58.200 0.195 0.000 0.870 39 S CB 1.933 65.231 63.200 0.163 0.000 1.112 39 S HN 0.082 nan 8.310 nan 0.000 0.466 40 W N 2.622 124.031 121.300 0.181 0.000 3.129 40 W HA 0.707 5.365 4.660 -0.004 0.000 0.333 40 W C -2.454 174.222 176.519 0.263 0.000 1.141 40 W CA -1.496 55.999 57.345 0.250 0.000 1.224 40 W CB 1.531 31.169 29.460 0.297 0.000 1.393 40 W HN 0.864 nan 8.180 nan 0.000 0.499 41 Y N 7.173 127.676 120.300 0.340 0.000 2.442 41 Y HA 0.720 5.266 4.550 -0.006 0.000 0.344 41 Y C -2.204 173.782 175.900 0.142 0.000 0.976 41 Y CA -1.908 56.269 58.100 0.128 0.000 1.040 41 Y CB 1.509 40.053 38.460 0.139 0.000 1.228 41 Y HN 0.292 nan 8.280 nan 0.000 0.451 42 F N 6.128 125.376 119.950 -1.170 0.000 2.601 42 F HA 0.553 5.078 4.527 -0.003 0.000 0.309 42 F C -1.868 173.509 175.800 -0.705 0.000 1.089 42 F CA -0.444 57.046 58.000 -0.850 0.000 0.940 42 F CB 1.608 40.262 39.000 -0.577 0.000 1.273 42 F HN 0.743 nan 8.300 nan 0.000 0.450 43 H N 3.227 121.466 119.070 -1.386 0.000 2.966 43 H HA 0.537 5.089 4.556 -0.006 0.000 0.347 43 H C -1.858 172.898 175.328 -0.953 0.000 1.048 43 H CA -0.407 55.145 56.048 -0.828 0.000 1.295 43 H CB 1.989 31.557 29.762 -0.323 0.000 1.744 43 H HN 0.769 nan 8.280 nan 0.000 0.513 44 S N 3.609 118.638 115.700 -1.118 0.000 2.600 44 S HA 0.486 4.953 4.470 -0.005 0.000 0.300 44 S C -0.624 173.580 174.600 -0.661 0.000 1.087 44 S CA -0.970 56.791 58.200 -0.733 0.000 0.965 44 S CB 3.052 66.082 63.200 -0.283 0.000 1.089 44 S HN 0.742 nan 8.310 nan 0.000 0.496 45 E N 0.737 120.704 120.200 -0.389 0.000 2.302 45 E HA 0.450 4.797 4.350 -0.005 0.000 0.263 45 E C -2.134 174.379 176.600 -0.145 0.000 0.897 45 E CA -0.624 55.634 56.400 -0.238 0.000 0.809 45 E CB 1.389 30.990 29.700 -0.165 0.000 1.270 45 E HN 0.613 nan 8.360 nan 0.000 0.410 46 L N 4.101 125.250 121.223 -0.122 0.000 2.298 46 L HA 0.710 5.047 4.340 -0.005 0.000 0.284 46 L C -0.407 176.417 176.870 -0.076 0.000 1.013 46 L CA -0.169 54.607 54.840 -0.108 0.000 0.824 46 L CB 1.069 43.041 42.059 -0.145 0.000 1.221 46 L HN 0.617 nan 8.230 nan 0.000 0.418 47 A N 0.000 122.784 122.820 -0.060 0.000 0.000 47 A HA 0.000 4.317 4.320 -0.005 0.000 0.000 47 A CA 0.000 52.013 52.037 -0.041 0.000 0.000 47 A CB 0.000 18.981 19.000 -0.031 0.000 0.000 47 A HN 0.000 nan 8.150 nan 0.000 0.000