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_D DATA FIRST_RESID 2 DATA SEQUENCE TSYTLNEVVP LKEFVPEWVR IGFSATTGAE FAAHEVLSWY FHSELAG 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.608 174.700 -0.154 0.000 1.109 2 T CA 0.000 62.028 62.100 -0.121 0.000 1.349 2 T CB 0.000 68.830 68.868 -0.063 0.000 0.612 3 S N 1.202 116.716 115.700 -0.311 0.000 2.595 3 S HA 0.863 5.334 4.470 0.002 0.000 0.281 3 S C -1.798 172.519 174.600 -0.472 0.000 1.117 3 S CA -0.917 57.157 58.200 -0.211 0.000 0.873 3 S CB 1.368 64.517 63.200 -0.085 0.000 1.108 3 S HN 0.629 nan 8.310 nan 0.000 0.477 4 Y N 0.252 120.561 120.300 0.016 0.000 2.421 4 Y HA 0.592 5.143 4.550 0.002 0.000 0.339 4 Y C 0.089 176.000 175.900 0.019 0.000 0.996 4 Y CA -0.661 57.448 58.100 0.015 0.000 1.046 4 Y CB 2.330 40.799 38.460 0.014 0.000 1.226 4 Y HN 0.510 nan 8.280 nan 0.000 0.445 5 T N 4.352 118.995 114.554 0.149 0.000 2.893 5 T HA 0.658 5.009 4.350 0.002 0.000 0.293 5 T C -1.719 173.032 174.700 0.084 0.000 1.027 5 T CA -0.585 61.573 62.100 0.096 0.000 0.988 5 T CB 1.709 70.610 68.868 0.056 0.000 1.043 5 T HN 0.432 nan 8.240 nan 0.000 0.461 6 L N 2.737 124.001 121.223 0.068 0.000 2.409 6 L HA 0.725 5.067 4.340 0.002 0.000 0.262 6 L C -1.385 175.511 176.870 0.043 0.000 0.992 6 L CA -0.413 54.458 54.840 0.052 0.000 0.817 6 L CB 2.111 44.199 42.059 0.048 0.000 1.350 6 L HN 0.594 nan 8.230 nan 0.000 0.411 7 N N 2.299 121.020 118.700 0.035 0.000 2.277 7 N HA 0.576 5.317 4.740 0.002 0.000 0.286 7 N C -1.769 173.758 175.510 0.028 0.000 1.140 7 N CA -0.490 52.579 53.050 0.032 0.000 0.799 7 N CB 2.630 41.134 38.487 0.029 0.000 1.596 7 N HN 0.625 nan 8.380 nan 0.000 0.473 8 E N 0.436 120.653 120.200 0.029 0.000 2.390 8 E HA 0.329 4.680 4.350 0.002 0.000 0.280 8 E C -1.806 174.816 176.600 0.036 0.000 0.992 8 E CA -0.538 55.878 56.400 0.028 0.000 0.790 8 E CB 1.803 31.515 29.700 0.020 0.000 1.248 8 E HN 0.134 nan 8.360 nan 0.000 0.447 9 V N 3.126 123.065 119.914 0.041 0.000 2.406 9 V HA 0.485 4.606 4.120 0.002 0.000 0.272 9 V C -0.538 175.604 176.094 0.079 0.000 1.043 9 V CA -0.466 61.865 62.300 0.052 0.000 0.915 9 V CB 1.272 33.123 31.823 0.047 0.000 0.988 9 V HN 0.486 nan 8.190 nan 0.000 0.466 10 V N 8.699 128.673 119.914 0.100 0.000 2.398 10 V HA 0.488 4.609 4.120 0.002 0.000 0.282 10 V C -2.025 174.192 176.094 0.205 0.000 1.014 10 V CA -1.778 60.627 62.300 0.176 0.000 0.838 10 V CB 2.232 34.123 31.823 0.114 0.000 1.018 10 V HN 0.871 nan 8.190 nan 0.000 0.432 11 P HA 0.083 nan 4.420 nan 0.000 0.258 11 P C 1.186 178.492 177.300 0.010 0.000 1.563 11 P CA 0.083 63.211 63.100 0.047 0.000 1.241 11 P CB 0.555 32.221 31.700 -0.055 0.000 1.811 12 L N 1.584 122.867 121.223 0.101 0.000 2.127 12 L HA -0.200 4.141 4.340 0.002 0.000 0.211 12 L C 2.585 179.458 176.870 0.006 0.000 1.089 12 L CA 1.533 56.453 54.840 0.134 0.000 0.757 12 L CB -0.584 41.532 42.059 0.095 0.000 0.899 12 L HN 0.301 nan 8.230 nan 0.000 0.434 13 K N 0.206 120.563 120.400 -0.071 0.000 2.211 13 K HA -0.198 4.123 4.320 0.002 0.000 0.204 13 K C 1.536 178.023 176.600 -0.189 0.000 1.047 13 K CA 1.257 57.481 56.287 -0.105 0.000 0.935 13 K CB 0.155 32.596 32.500 -0.098 0.000 0.728 13 K HN 0.317 nan 8.250 nan 0.000 0.452 14 E N -0.671 119.288 120.200 -0.401 0.000 2.442 14 E HA -0.048 4.303 4.350 0.002 0.000 0.195 14 E C 1.088 177.327 176.600 -0.602 0.000 1.030 14 E CA 0.558 56.607 56.400 -0.585 0.000 0.869 14 E CB 0.152 29.306 29.700 -0.910 0.000 0.857 14 E HN 0.343 nan 8.360 nan 0.000 0.505 15 F N -0.099 119.850 119.950 -0.002 0.000 2.619 15 F HA 0.069 4.596 4.527 0.001 0.000 0.281 15 F C 1.134 176.935 175.800 0.001 0.000 1.065 15 F CA -0.376 57.624 58.000 0.000 0.000 1.304 15 F CB -0.057 38.943 39.000 0.000 0.000 1.059 15 F HN -0.259 nan 8.300 nan 0.000 0.648 16 V N -1.358 118.645 119.914 0.148 0.000 2.850 16 V HA 0.677 4.798 4.120 0.002 0.000 0.315 16 V C -2.393 173.732 176.094 0.051 0.000 1.064 16 V CA -2.467 59.890 62.300 0.094 0.000 0.979 16 V CB 0.772 32.645 31.823 0.083 0.000 1.039 16 V HN -0.165 nan 8.190 nan 0.000 0.452 17 P HA 0.237 nan 4.420 nan 0.000 0.271 17 P C 0.698 178.016 177.300 0.030 0.000 1.244 17 P CA -0.188 62.945 63.100 0.055 0.000 0.793 17 P CB 0.511 32.263 31.700 0.087 0.000 0.984 18 E N -0.772 119.444 120.200 0.028 0.000 2.118 18 E HA -0.154 4.197 4.350 0.002 0.000 0.195 18 E C -0.220 176.247 176.600 -0.222 0.000 0.992 18 E CA 1.266 57.618 56.400 -0.079 0.000 0.804 18 E CB -0.068 29.618 29.700 -0.024 0.000 0.741 18 E HN 0.437 nan 8.360 nan 0.000 0.458 19 W N 0.350 121.648 121.300 -0.003 0.000 2.573 19 W HA 0.393 5.054 4.660 0.003 0.000 0.326 19 W C -0.454 176.059 176.519 -0.009 0.000 1.049 19 W CA -0.779 56.562 57.345 -0.008 0.000 1.220 19 W CB 1.352 30.805 29.460 -0.012 0.000 1.373 19 W HN -0.259 nan 8.180 nan 0.000 0.507 20 V N 0.268 120.295 119.914 0.190 0.000 3.130 20 V HA 0.689 4.810 4.120 0.002 0.000 0.310 20 V C -0.628 175.511 176.094 0.075 0.000 1.158 20 V CA -1.754 60.606 62.300 0.101 0.000 1.029 20 V CB 2.145 33.992 31.823 0.041 0.000 1.057 20 V HN 0.559 nan 8.190 nan 0.000 0.436 21 R N 1.212 121.728 120.500 0.027 0.000 2.711 21 R HA 0.790 5.131 4.340 0.002 0.000 0.284 21 R C -0.969 175.298 176.300 -0.055 0.000 0.968 21 R CA -0.636 55.455 56.100 -0.015 0.000 0.924 21 R CB 2.152 32.450 30.300 -0.004 0.000 1.162 21 R HN 0.947 nan 8.270 nan 0.000 0.465 22 I N -1.829 118.675 120.570 -0.110 0.000 2.693 22 I HA 0.916 5.087 4.170 0.002 0.000 0.303 22 I C 0.167 176.226 176.117 -0.096 0.000 1.025 22 I CA -0.611 60.606 61.300 -0.138 0.000 1.086 22 I CB 2.417 40.252 38.000 -0.276 0.000 1.268 22 I HN 0.684 nan 8.210 nan 0.000 0.440 23 G N 2.821 111.482 108.800 -0.231 0.000 2.348 23 G HA2 0.540 4.501 3.960 0.002 0.000 0.296 23 G HA3 0.540 4.501 3.960 0.002 0.000 0.296 23 G C -2.021 172.498 174.900 -0.635 0.000 1.258 23 G CA -0.755 44.123 45.100 -0.369 0.000 0.868 23 G HN 0.520 nan 8.290 nan 0.000 0.488 24 F N 0.695 120.515 119.950 -0.217 0.000 2.576 24 F HA 0.797 5.325 4.527 0.001 0.000 0.313 24 F C 0.578 176.290 175.800 -0.147 0.000 1.078 24 F CA -0.481 57.385 58.000 -0.223 0.000 0.921 24 F CB 2.756 41.571 39.000 -0.309 0.000 1.232 24 F HN 0.685 nan 8.300 nan 0.000 0.459 25 S N 1.087 116.829 115.700 0.071 0.000 2.627 25 S HA 1.002 5.473 4.470 0.002 0.000 0.283 25 S C -1.164 173.391 174.600 -0.075 0.000 1.127 25 S CA -0.660 57.536 58.200 -0.005 0.000 0.863 25 S CB 2.151 65.336 63.200 -0.024 0.000 1.121 25 S HN 1.263 nan 8.310 nan 0.000 0.479 26 A N 0.876 123.622 122.820 -0.124 0.000 2.612 26 A HA 0.938 5.259 4.320 0.002 0.000 0.293 26 A C -0.400 177.070 177.584 -0.191 0.000 1.075 26 A CA -0.444 51.426 52.037 -0.278 0.000 0.680 26 A CB 1.256 19.958 19.000 -0.496 0.000 1.279 26 A HN 1.840 nan 8.150 nan 0.000 0.411 27 T N -1.485 112.946 114.554 -0.206 0.000 2.864 27 T HA 0.880 5.231 4.350 0.002 0.000 0.299 27 T C -0.234 174.487 174.700 0.035 0.000 1.166 27 T CA -0.027 62.040 62.100 -0.055 0.000 1.007 27 T CB 1.480 70.327 68.868 -0.035 0.000 1.219 27 T HN 1.860 nan 8.240 nan 0.000 0.506 28 T N -2.045 112.559 114.554 0.084 0.000 2.887 28 T HA 0.885 5.236 4.350 0.002 0.000 0.292 28 T C 0.430 175.188 174.700 0.096 0.000 1.087 28 T CA -0.183 62.001 62.100 0.139 0.000 1.009 28 T CB 1.678 70.665 68.868 0.199 0.000 1.203 28 T HN 1.142 nan 8.240 nan 0.000 0.518 29 G N -0.234 108.630 108.800 0.106 0.000 3.259 29 G HA2 0.574 4.535 3.960 0.002 0.000 0.193 29 G HA3 0.574 4.535 3.960 0.002 0.000 0.193 29 G C 1.101 176.065 174.900 0.107 0.000 1.457 29 G CA 0.027 45.173 45.100 0.077 0.000 0.771 29 G HN 1.034 nan 8.290 nan 0.000 0.765 30 A N -0.542 122.326 122.820 0.081 0.000 2.067 30 A HA 0.374 4.695 4.320 0.002 0.000 0.217 30 A C 1.049 178.701 177.584 0.112 0.000 1.156 30 A CA 0.998 53.090 52.037 0.092 0.000 0.683 30 A CB -0.179 18.849 19.000 0.046 0.000 0.808 30 A HN 0.461 nan 8.150 nan 0.000 0.455 31 E N -1.756 118.472 120.200 0.047 0.000 2.259 31 E HA 0.633 4.984 4.350 0.002 0.000 0.257 31 E C -1.020 175.573 176.600 -0.013 0.000 0.998 31 E CA -0.719 55.607 56.400 -0.123 0.000 0.866 31 E CB 1.433 31.020 29.700 -0.188 0.000 1.220 31 E HN 0.406 nan 8.360 nan 0.000 0.415 32 F N -1.566 118.386 119.950 0.003 0.000 2.779 32 F HA 0.856 5.384 4.527 0.002 0.000 0.316 32 F C -1.296 174.484 175.800 -0.034 0.000 1.164 32 F CA -1.074 56.929 58.000 0.006 0.000 0.924 32 F CB 0.950 39.952 39.000 0.003 0.000 1.348 32 F HN 0.530 nan 8.300 nan 0.000 0.467 33 A N 0.426 123.358 122.820 0.185 0.000 2.586 33 A HA 0.876 5.197 4.320 0.002 0.000 0.291 33 A C -1.737 175.767 177.584 -0.134 0.000 1.062 33 A CA -0.542 51.475 52.037 -0.033 0.000 0.666 33 A CB 0.737 19.591 19.000 -0.243 0.000 1.281 33 A HN 2.005 nan 8.150 nan 0.000 0.421 34 A N 0.340 123.061 122.820 -0.165 0.000 2.310 34 A HA 0.709 5.030 4.320 0.002 0.000 0.299 34 A C -0.600 176.814 177.584 -0.284 0.000 1.147 34 A CA -0.146 51.814 52.037 -0.129 0.000 0.818 34 A CB -0.015 18.949 19.000 -0.060 0.000 1.096 34 A HN 0.915 nan 8.150 nan 0.000 0.495 35 H N 0.666 119.723 119.070 -0.023 0.000 2.609 35 H HA 0.561 5.118 4.556 0.001 0.000 0.344 35 H C -0.841 174.439 175.328 -0.080 0.000 1.040 35 H CA -0.336 55.680 56.048 -0.053 0.000 1.216 35 H CB 1.417 31.146 29.762 -0.055 0.000 1.529 35 H HN 0.743 nan 8.280 nan 0.000 0.519 36 E N 1.918 122.110 120.200 -0.013 0.000 2.356 36 E HA 0.480 4.831 4.350 0.002 0.000 0.275 36 E C -1.114 175.406 176.600 -0.133 0.000 0.904 36 E CA -1.036 55.325 56.400 -0.065 0.000 0.757 36 E CB 3.286 32.959 29.700 -0.045 0.000 1.232 36 E HN 0.155 nan 8.360 nan 0.000 0.442 37 V N 2.958 122.759 119.914 -0.187 0.000 2.495 37 V HA 0.147 4.268 4.120 0.002 0.000 0.298 37 V C 0.107 176.139 176.094 -0.104 0.000 1.031 37 V CA -0.436 61.715 62.300 -0.249 0.000 0.871 37 V CB 1.461 32.950 31.823 -0.557 0.000 0.988 37 V HN 0.622 nan 8.190 nan 0.000 0.432 38 L N 3.299 124.490 121.223 -0.053 0.000 2.408 38 L HA 0.303 4.644 4.340 0.002 0.000 0.215 38 L C 0.937 177.841 176.870 0.057 0.000 1.081 38 L CA 0.891 55.734 54.840 0.005 0.000 0.840 38 L CB 0.027 42.090 42.059 0.007 0.000 1.002 38 L HN 0.877 nan 8.230 nan 0.000 0.468 39 S N -3.155 112.601 115.700 0.094 0.000 2.588 39 S HA 0.576 5.047 4.470 0.002 0.000 0.269 39 S C -2.024 172.774 174.600 0.331 0.000 1.157 39 S CA -0.768 57.543 58.200 0.186 0.000 0.824 39 S CB 1.964 65.255 63.200 0.152 0.000 1.126 39 S HN 0.062 nan 8.310 nan 0.000 0.464 40 W N 1.715 123.118 121.300 0.173 0.000 3.405 40 W HA 0.631 5.291 4.660 0.001 0.000 0.329 40 W C -2.684 174.003 176.519 0.280 0.000 1.142 40 W CA -1.327 56.167 57.345 0.249 0.000 1.235 40 W CB 1.237 30.873 29.460 0.293 0.000 1.341 40 W HN 0.863 nan 8.180 nan 0.000 0.481 41 Y N 7.456 127.929 120.300 0.289 0.000 2.409 41 Y HA 0.720 5.270 4.550 0.001 0.000 0.343 41 Y C -1.979 173.967 175.900 0.076 0.000 0.973 41 Y CA -1.870 56.284 58.100 0.090 0.000 1.064 41 Y CB 1.288 39.817 38.460 0.115 0.000 1.207 41 Y HN 0.252 nan 8.280 nan 0.000 0.452 42 F N 5.893 125.207 119.950 -1.060 0.000 2.576 42 F HA 0.561 5.089 4.527 0.002 0.000 0.313 42 F C -1.762 173.521 175.800 -0.862 0.000 1.078 42 F CA -0.578 56.933 58.000 -0.815 0.000 0.921 42 F CB 1.453 40.077 39.000 -0.627 0.000 1.232 42 F HN 0.720 nan 8.300 nan 0.000 0.459 43 H N 2.309 120.496 119.070 -1.472 0.000 2.856 43 H HA 0.631 5.188 4.556 0.001 0.000 0.355 43 H C -1.680 173.096 175.328 -0.921 0.000 1.079 43 H CA -0.339 55.196 56.048 -0.856 0.000 1.240 43 H CB 1.770 31.300 29.762 -0.386 0.000 1.701 43 H HN 0.640 nan 8.280 nan 0.000 0.527 44 S N 3.785 118.855 115.700 -1.050 0.000 2.548 44 S HA 0.611 5.082 4.470 0.002 0.000 0.286 44 S C -1.096 173.147 174.600 -0.596 0.000 1.098 44 S CA -1.028 56.788 58.200 -0.641 0.000 0.930 44 S CB 2.198 65.275 63.200 -0.204 0.000 1.070 44 S HN 0.769 nan 8.310 nan 0.000 0.480 45 E N 1.289 121.293 120.200 -0.327 0.000 2.292 45 E HA 0.700 5.051 4.350 0.002 0.000 0.272 45 E C -1.762 174.771 176.600 -0.111 0.000 0.881 45 E CA -1.115 55.176 56.400 -0.181 0.000 0.754 45 E CB 1.818 31.487 29.700 -0.052 0.000 1.201 45 E HN 0.474 nan 8.360 nan 0.000 0.425 46 L N 1.940 123.107 121.223 -0.094 0.000 2.439 46 L HA 0.678 5.019 4.340 0.002 0.000 0.270 46 L C -1.092 175.742 176.870 -0.061 0.000 0.972 46 L CA -0.392 54.395 54.840 -0.089 0.000 0.836 46 L CB 1.734 43.714 42.059 -0.131 0.000 1.255 46 L HN 0.832 nan 8.230 nan 0.000 0.404 47 A N 3.099 125.891 122.820 -0.046 0.000 2.371 47 A HA 0.854 5.175 4.320 0.002 0.000 0.257 47 A C 0.386 177.951 177.584 -0.032 0.000 1.089 47 A CA 0.582 52.600 52.037 -0.031 0.000 0.794 47 A CB 0.241 19.227 19.000 -0.023 0.000 1.029 47 A HN 1.247 nan 8.150 nan 0.000 0.488 48 G N 0.000 108.787 108.800 -0.021 0.000 0.000 48 G HA2 0.000 3.961 3.960 0.002 0.000 0.000 48 G HA3 0.000 3.961 3.960 0.002 0.000 0.000 48 G CA 0.000 45.090 45.100 -0.017 0.000 0.000 48 G HN 0.000 nan 8.290 nan 0.000 0.000