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_B 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 0.000 176.563 176.600 -0.061 0.000 1.382 1 E CA 0.000 56.380 56.400 -0.032 0.000 0.976 1 E CB 0.000 29.684 29.700 -0.027 0.000 0.812 2 T N 1.493 116.006 114.554 -0.069 0.000 2.771 2 T HA 0.601 4.951 4.350 0.001 0.000 0.281 2 T C -0.191 174.371 174.700 -0.229 0.000 0.982 2 T CA -0.117 61.892 62.100 -0.151 0.000 0.978 2 T CB 1.659 70.487 68.868 -0.067 0.000 0.930 2 T HN -0.151 nan 8.240 nan 0.000 0.447 3 S N 1.916 117.363 115.700 -0.422 0.000 2.570 3 S HA 0.711 5.181 4.470 0.001 0.000 0.286 3 S C -1.656 172.520 174.600 -0.707 0.000 1.099 3 S CA -0.742 57.243 58.200 -0.358 0.000 0.913 3 S CB 1.082 64.182 63.200 -0.167 0.000 1.085 3 S HN 0.621 nan 8.310 nan 0.000 0.480 4 Y N 0.486 120.796 120.300 0.017 0.000 2.332 4 Y HA 0.453 5.003 4.550 0.001 0.000 0.325 4 Y C 0.107 176.019 175.900 0.020 0.000 1.054 4 Y CA -0.709 57.401 58.100 0.016 0.000 1.119 4 Y CB 1.836 40.306 38.460 0.016 0.000 1.168 4 Y HN 0.453 nan 8.280 nan 0.000 0.439 5 T N 4.733 119.362 114.554 0.126 0.000 2.856 5 T HA 0.668 5.018 4.350 0.001 0.000 0.283 5 T C -1.502 173.245 174.700 0.079 0.000 1.008 5 T CA -0.592 61.559 62.100 0.085 0.000 0.997 5 T CB 1.483 70.379 68.868 0.048 0.000 0.992 5 T HN 0.398 nan 8.240 nan 0.000 0.454 6 L N 3.334 124.597 121.223 0.065 0.000 2.436 6 L HA 0.671 5.011 4.340 0.001 0.000 0.268 6 L C -1.557 175.338 176.870 0.041 0.000 0.974 6 L CA -0.448 54.422 54.840 0.051 0.000 0.826 6 L CB 1.843 43.931 42.059 0.048 0.000 1.291 6 L HN 0.590 nan 8.230 nan 0.000 0.406 7 N N 2.814 121.534 118.700 0.034 0.000 2.238 7 N HA 0.770 5.511 4.740 0.001 0.000 0.302 7 N C -1.626 173.899 175.510 0.026 0.000 1.072 7 N CA -0.679 52.389 53.050 0.031 0.000 0.792 7 N CB 1.976 40.480 38.487 0.028 0.000 1.425 7 N HN 0.554 nan 8.380 nan 0.000 0.478 8 E N 0.532 120.748 120.200 0.027 0.000 2.375 8 E HA 0.423 4.773 4.350 0.001 0.000 0.280 8 E C -1.833 174.787 176.600 0.032 0.000 0.972 8 E CA -0.672 55.743 56.400 0.025 0.000 0.782 8 E CB 1.603 31.314 29.700 0.018 0.000 1.229 8 E HN 0.201 nan 8.360 nan 0.000 0.439 9 V N 3.266 123.202 119.914 0.037 0.000 2.406 9 V HA 0.464 4.584 4.120 0.001 0.000 0.272 9 V C -0.545 175.592 176.094 0.072 0.000 1.043 9 V CA -0.485 61.844 62.300 0.049 0.000 0.915 9 V CB 1.239 33.089 31.823 0.044 0.000 0.988 9 V HN 0.509 nan 8.190 nan 0.000 0.466 10 V N 7.435 127.404 119.914 0.092 0.000 2.398 10 V HA 0.299 4.420 4.120 0.001 0.000 0.282 10 V C -2.276 173.933 176.094 0.192 0.000 1.014 10 V CA -1.479 60.917 62.300 0.160 0.000 0.838 10 V CB 1.692 33.579 31.823 0.107 0.000 1.018 10 V HN 0.792 nan 8.190 nan 0.000 0.432 11 P HA 0.079 nan 4.420 nan 0.000 0.245 11 P C 1.064 178.384 177.300 0.034 0.000 1.670 11 P CA -0.085 63.051 63.100 0.061 0.000 1.146 11 P CB 0.182 31.857 31.700 -0.042 0.000 1.954 12 L N 1.950 123.236 121.223 0.105 0.000 2.103 12 L HA -0.237 4.103 4.340 0.001 0.000 0.215 12 L C 2.267 179.133 176.870 -0.006 0.000 1.080 12 L CA 1.897 56.805 54.840 0.115 0.000 0.764 12 L CB -0.833 41.273 42.059 0.077 0.000 0.890 12 L HN 0.210 nan 8.230 nan 0.000 0.435 13 K N -0.795 119.560 120.400 -0.074 0.000 2.281 13 K HA -0.177 4.144 4.320 0.001 0.000 0.203 13 K C 1.637 178.128 176.600 -0.182 0.000 1.046 13 K CA 1.106 57.330 56.287 -0.105 0.000 0.938 13 K CB 0.121 32.565 32.500 -0.094 0.000 0.737 13 K HN 0.307 nan 8.250 nan 0.000 0.458 14 E N -0.597 119.382 120.200 -0.368 0.000 2.299 14 E HA -0.069 4.281 4.350 0.001 0.000 0.193 14 E C 1.231 177.471 176.600 -0.600 0.000 0.998 14 E CA 0.767 56.821 56.400 -0.578 0.000 0.851 14 E CB 0.106 29.239 29.700 -0.945 0.000 0.795 14 E HN 0.356 nan 8.360 nan 0.000 0.492 15 F N -0.498 119.451 119.950 -0.003 0.000 2.637 15 F HA 0.176 4.703 4.527 0.000 0.000 0.284 15 F C 1.039 176.839 175.800 0.001 0.000 1.105 15 F CA -0.151 57.849 58.000 -0.000 0.000 1.356 15 F CB 0.297 39.297 39.000 0.000 0.000 1.096 15 F HN -0.296 nan 8.300 nan 0.000 0.616 16 V N 1.521 121.518 119.914 0.137 0.000 2.769 16 V HA 0.444 4.564 4.120 0.001 0.000 0.312 16 V C -1.878 174.243 176.094 0.045 0.000 1.058 16 V CA -1.968 60.386 62.300 0.090 0.000 0.952 16 V CB 1.966 33.847 31.823 0.097 0.000 1.019 16 V HN -0.102 nan 8.190 nan 0.000 0.445 17 P HA 0.246 nan 4.420 nan 0.000 0.274 17 P C 0.477 177.792 177.300 0.025 0.000 1.260 17 P CA -0.240 62.889 63.100 0.048 0.000 0.793 17 P CB 0.663 32.410 31.700 0.078 0.000 1.048 18 E N -1.000 119.212 120.200 0.021 0.000 2.106 18 E HA -0.100 4.251 4.350 0.001 0.000 0.192 18 E C -0.193 176.260 176.600 -0.245 0.000 0.984 18 E CA 1.099 57.437 56.400 -0.103 0.000 0.806 18 E CB -0.064 29.583 29.700 -0.089 0.000 0.750 18 E HN 0.435 nan 8.360 nan 0.000 0.458 19 W N 0.835 122.133 121.300 -0.004 0.000 2.478 19 W HA 0.383 5.043 4.660 0.000 0.000 0.318 19 W C -0.355 176.158 176.519 -0.010 0.000 1.062 19 W CA -0.838 56.502 57.345 -0.008 0.000 1.210 19 W CB 1.290 30.743 29.460 -0.011 0.000 1.325 19 W HN -0.244 nan 8.180 nan 0.000 0.496 20 V N 0.479 120.516 119.914 0.205 0.000 3.141 20 V HA 0.685 4.805 4.120 0.001 0.000 0.312 20 V C -0.538 175.600 176.094 0.074 0.000 1.157 20 V CA -1.745 60.618 62.300 0.104 0.000 1.041 20 V CB 2.103 33.953 31.823 0.045 0.000 1.071 20 V HN 0.560 nan 8.190 nan 0.000 0.441 21 R N 1.151 121.667 120.500 0.027 0.000 2.732 21 R HA 0.776 5.117 4.340 0.001 0.000 0.278 21 R C -0.824 175.446 176.300 -0.050 0.000 0.976 21 R CA -0.659 55.433 56.100 -0.013 0.000 0.963 21 R CB 2.119 32.417 30.300 -0.003 0.000 1.150 21 R HN 0.958 nan 8.270 nan 0.000 0.478 22 I N -2.074 118.436 120.570 -0.099 0.000 2.797 22 I HA 0.915 5.085 4.170 0.001 0.000 0.307 22 I C 0.020 176.092 176.117 -0.074 0.000 1.033 22 I CA -0.656 60.573 61.300 -0.119 0.000 1.071 22 I CB 2.453 40.310 38.000 -0.238 0.000 1.255 22 I HN 0.697 nan 8.210 nan 0.000 0.445 23 G N 2.689 111.374 108.800 -0.192 0.000 2.348 23 G HA2 0.522 4.483 3.960 0.001 0.000 0.296 23 G HA3 0.522 4.483 3.960 0.001 0.000 0.296 23 G C -2.056 172.497 174.900 -0.578 0.000 1.258 23 G CA -0.732 44.170 45.100 -0.330 0.000 0.868 23 G HN 0.541 nan 8.290 nan 0.000 0.488 24 F N 0.771 120.587 119.950 -0.223 0.000 2.563 24 F HA 0.793 5.320 4.527 0.000 0.000 0.316 24 F C 0.558 176.272 175.800 -0.142 0.000 1.076 24 F CA -0.514 57.355 58.000 -0.217 0.000 0.921 24 F CB 2.746 41.563 39.000 -0.306 0.000 1.209 24 F HN 0.660 nan 8.300 nan 0.000 0.462 25 S N 1.161 116.905 115.700 0.075 0.000 2.569 25 S HA 0.995 5.466 4.470 0.001 0.000 0.280 25 S C -1.181 173.374 174.600 -0.074 0.000 1.111 25 S CA -0.628 57.569 58.200 -0.006 0.000 0.887 25 S CB 2.090 65.277 63.200 -0.022 0.000 1.095 25 S HN 1.245 nan 8.310 nan 0.000 0.476 26 A N 1.119 123.857 122.820 -0.136 0.000 2.606 26 A HA 0.959 5.280 4.320 0.001 0.000 0.293 26 A C -0.395 177.047 177.584 -0.237 0.000 1.082 26 A CA -0.487 51.368 52.037 -0.304 0.000 0.685 26 A CB 1.324 20.010 19.000 -0.522 0.000 1.284 26 A HN 1.847 nan 8.150 nan 0.000 0.408 27 T N -1.450 112.948 114.554 -0.260 0.000 2.864 27 T HA 0.873 5.224 4.350 0.001 0.000 0.299 27 T C -0.278 174.416 174.700 -0.010 0.000 1.166 27 T CA -0.027 62.017 62.100 -0.093 0.000 1.007 27 T CB 1.487 70.323 68.868 -0.053 0.000 1.219 27 T HN 1.845 nan 8.240 nan 0.000 0.506 28 T N -1.979 112.611 114.554 0.059 0.000 2.887 28 T HA 0.909 5.259 4.350 0.001 0.000 0.292 28 T C 0.374 175.125 174.700 0.085 0.000 1.087 28 T CA -0.162 62.013 62.100 0.125 0.000 1.009 28 T CB 1.695 70.681 68.868 0.197 0.000 1.203 28 T HN 1.211 nan 8.240 nan 0.000 0.518 29 G N -0.281 108.579 108.800 0.100 0.000 3.495 29 G HA2 0.565 4.525 3.960 0.001 0.000 0.178 29 G HA3 0.565 4.525 3.960 0.001 0.000 0.178 29 G C 0.945 175.904 174.900 0.098 0.000 1.262 29 G CA 0.082 45.224 45.100 0.071 0.000 1.096 29 G HN 1.069 nan 8.290 nan 0.000 0.727 30 A N -0.473 122.396 122.820 0.082 0.000 2.123 30 A HA 0.438 4.758 4.320 0.001 0.000 0.214 30 A C 0.908 178.574 177.584 0.137 0.000 1.152 30 A CA 0.856 52.951 52.037 0.096 0.000 0.728 30 A CB -0.139 18.894 19.000 0.055 0.000 0.814 30 A HN 0.423 nan 8.150 nan 0.000 0.464 31 E N -1.467 118.793 120.200 0.099 0.000 2.299 31 E HA 0.648 4.998 4.350 0.001 0.000 0.260 31 E C -1.138 175.521 176.600 0.100 0.000 0.944 31 E CA -0.741 55.654 56.400 -0.008 0.000 0.815 31 E CB 1.690 31.330 29.700 -0.100 0.000 1.252 31 E HN 0.386 nan 8.360 nan 0.000 0.418 32 F N -1.536 118.420 119.950 0.011 0.000 2.779 32 F HA 0.858 5.385 4.527 0.001 0.000 0.316 32 F C -1.380 174.411 175.800 -0.016 0.000 1.164 32 F CA -1.017 56.995 58.000 0.020 0.000 0.924 32 F CB 1.060 40.068 39.000 0.013 0.000 1.348 32 F HN 0.561 nan 8.300 nan 0.000 0.467 33 A N 0.489 123.444 122.820 0.226 0.000 2.567 33 A HA 0.836 5.157 4.320 0.001 0.000 0.291 33 A C -1.715 175.832 177.584 -0.062 0.000 1.048 33 A CA -0.549 51.488 52.037 0.000 0.000 0.661 33 A CB 0.605 19.452 19.000 -0.254 0.000 1.288 33 A HN 2.047 nan 8.150 nan 0.000 0.424 34 A N 1.063 123.818 122.820 -0.108 0.000 2.331 34 A HA 0.675 4.996 4.320 0.001 0.000 0.283 34 A C -0.422 177.019 177.584 -0.239 0.000 1.142 34 A CA -0.205 51.782 52.037 -0.082 0.000 0.812 34 A CB 0.097 19.073 19.000 -0.039 0.000 1.074 34 A HN 0.753 nan 8.150 nan 0.000 0.497 35 H N 1.952 121.009 119.070 -0.021 0.000 2.727 35 H HA 0.396 4.953 4.556 0.001 0.000 0.330 35 H C -0.992 174.286 175.328 -0.083 0.000 0.986 35 H CA -0.268 55.748 56.048 -0.053 0.000 1.251 35 H CB 1.322 31.051 29.762 -0.055 0.000 1.493 35 H HN 0.796 nan 8.280 nan 0.000 0.515 36 E N 2.152 122.341 120.200 -0.019 0.000 2.314 36 E HA 0.417 4.768 4.350 0.001 0.000 0.272 36 E C -0.889 175.632 176.600 -0.132 0.000 0.884 36 E CA -0.963 55.397 56.400 -0.067 0.000 0.753 36 E CB 3.495 33.167 29.700 -0.046 0.000 1.213 36 E HN 0.137 nan 8.360 nan 0.000 0.432 37 V N 3.178 122.979 119.914 -0.187 0.000 2.513 37 V HA 0.152 4.273 4.120 0.001 0.000 0.299 37 V C 0.128 176.161 176.094 -0.101 0.000 1.035 37 V CA -0.385 61.768 62.300 -0.245 0.000 0.889 37 V CB 1.532 33.033 31.823 -0.537 0.000 0.988 37 V HN 0.630 nan 8.190 nan 0.000 0.440 38 L N 3.250 124.443 121.223 -0.049 0.000 2.470 38 L HA 0.323 4.663 4.340 0.001 0.000 0.219 38 L C 0.836 177.742 176.870 0.061 0.000 1.071 38 L CA 0.838 55.683 54.840 0.009 0.000 0.850 38 L CB 0.245 42.310 42.059 0.011 0.000 1.040 38 L HN 0.872 nan 8.230 nan 0.000 0.475 39 S N -3.083 112.678 115.700 0.100 0.000 2.567 39 S HA 0.553 5.023 4.470 0.001 0.000 0.270 39 S C -2.010 172.790 174.600 0.333 0.000 1.152 39 S CA -0.781 57.534 58.200 0.191 0.000 0.835 39 S CB 1.816 65.111 63.200 0.158 0.000 1.115 39 S HN 0.050 nan 8.310 nan 0.000 0.459 40 W N 1.939 123.346 121.300 0.179 0.000 3.259 40 W HA 0.661 5.322 4.660 0.001 0.000 0.331 40 W C -2.498 174.181 176.519 0.266 0.000 1.144 40 W CA -1.356 56.139 57.345 0.250 0.000 1.227 40 W CB 1.423 31.056 29.460 0.288 0.000 1.371 40 W HN 0.882 nan 8.180 nan 0.000 0.491 41 Y N 7.129 127.603 120.300 0.291 0.000 2.462 41 Y HA 0.753 5.303 4.550 0.000 0.000 0.346 41 Y C -2.152 173.801 175.900 0.088 0.000 0.976 41 Y CA -1.929 56.224 58.100 0.088 0.000 1.044 41 Y CB 1.620 40.146 38.460 0.110 0.000 1.230 41 Y HN 0.267 nan 8.280 nan 0.000 0.455 42 F N 6.294 125.555 119.950 -1.147 0.000 2.591 42 F HA 0.489 5.017 4.527 0.000 0.000 0.309 42 F C -1.912 173.424 175.800 -0.774 0.000 1.098 42 F CA -0.439 57.026 58.000 -0.891 0.000 0.937 42 F CB 1.459 40.098 39.000 -0.602 0.000 1.250 42 F HN 0.740 nan 8.300 nan 0.000 0.447 43 H N 3.709 121.976 119.070 -1.339 0.000 2.877 43 H HA 0.539 5.095 4.556 0.001 0.000 0.347 43 H C -1.744 173.061 175.328 -0.873 0.000 1.042 43 H CA -0.409 55.179 56.048 -0.766 0.000 1.276 43 H CB 1.958 31.545 29.762 -0.292 0.000 1.681 43 H HN 0.752 nan 8.280 nan 0.000 0.521 44 S N 3.723 118.803 115.700 -1.034 0.000 2.536 44 S HA 0.431 4.901 4.470 0.001 0.000 0.298 44 S C -0.614 173.628 174.600 -0.596 0.000 1.083 44 S CA -0.953 56.854 58.200 -0.656 0.000 0.995 44 S CB 2.943 66.016 63.200 -0.212 0.000 1.058 44 S HN 0.761 nan 8.310 nan 0.000 0.488 45 E N 1.248 121.229 120.200 -0.364 0.000 2.241 45 E HA 0.511 4.861 4.350 0.001 0.000 0.263 45 E C -2.048 174.473 176.600 -0.132 0.000 0.882 45 E CA -0.777 55.495 56.400 -0.214 0.000 0.769 45 E CB 1.449 31.064 29.700 -0.141 0.000 1.185 45 E HN 0.623 nan 8.360 nan 0.000 0.415 46 L N 4.157 125.313 121.223 -0.112 0.000 2.319 46 L HA 0.681 5.021 4.340 0.001 0.000 0.281 46 L C -0.471 176.356 176.870 -0.071 0.000 1.005 46 L CA -0.222 54.558 54.840 -0.100 0.000 0.828 46 L CB 1.105 43.084 42.059 -0.134 0.000 1.227 46 L HN 0.647 nan 8.230 nan 0.000 0.415 47 A N 0.000 122.787 122.820 -0.055 0.000 0.000 47 A HA 0.000 4.320 4.320 0.001 0.000 0.000 47 A CA 0.000 52.015 52.037 -0.037 0.000 0.000 47 A CB 0.000 18.982 19.000 -0.030 0.000 0.000 47 A HN 0.000 nan 8.150 nan 0.000 0.000