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 3bt1_1_B DATA FIRST_RESID 2 DATA SEQUENCE QEScKGRcTE GFNVDKKcQc DELcSYYQSc cTDYTAEcKP 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 0.000 175.996 176.000 -0.007 0.000 1.003 2 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 2 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 3 E N 0.860 121.060 120.200 -0.001 0.000 3.651 3 E HA 0.452 4.803 4.350 0.001 0.000 0.355 3 E C -0.815 175.791 176.600 0.011 0.000 0.603 3 E CA 0.220 56.622 56.400 0.003 0.000 1.746 3 E CB 0.059 29.764 29.700 0.008 0.000 2.323 3 E HN 0.852 nan 8.360 nan 0.000 0.497 4 S N -0.806 114.907 115.700 0.021 0.000 3.177 4 S HA -0.187 4.284 4.470 0.001 0.000 0.853 4 S C 0.317 174.940 174.600 0.038 0.000 1.035 4 S CA 0.061 58.279 58.200 0.028 0.000 1.238 4 S CB -1.593 61.618 63.200 0.019 0.000 0.919 4 S HN 0.568 nan 8.310 nan 0.000 0.291 5 c N 4.104 122.740 118.600 0.059 0.000 2.799 5 c HA 0.238 4.809 4.570 0.001 0.000 0.267 5 c C 2.580 176.709 174.090 0.064 0.000 1.257 5 c CA 0.463 56.842 56.329 0.083 0.000 1.702 5 c CB -1.169 41.435 42.510 0.157 0.000 1.934 5 c HN 1.048 nan 8.230 nan 0.000 0.594 6 K N 1.443 121.869 120.400 0.042 0.000 2.103 6 K HA -0.098 4.222 4.320 0.001 0.000 0.207 6 K C 1.170 177.785 176.600 0.024 0.000 1.048 6 K CA 1.315 57.618 56.287 0.027 0.000 0.930 6 K CB -0.437 32.074 32.500 0.017 0.000 0.716 6 K HN 0.483 nan 8.250 nan 0.000 0.444 7 G N 1.581 110.395 108.800 0.023 0.000 2.230 7 G HA2 -0.111 3.850 3.960 0.001 0.000 0.282 7 G HA3 -0.111 3.850 3.960 0.001 0.000 0.282 7 G C -0.288 174.627 174.900 0.024 0.000 0.999 7 G CA 0.317 45.427 45.100 0.018 0.000 1.326 7 G HN 0.553 nan 8.290 nan 0.000 0.397 8 R N 0.368 120.880 120.500 0.021 0.000 1.252 8 R HA -0.376 3.964 4.340 0.001 0.000 0.031 8 R C 1.685 178.008 176.300 0.038 0.000 0.958 8 R CA 1.884 57.999 56.100 0.024 0.000 1.965 8 R CB -1.871 28.441 30.300 0.019 0.000 0.201 8 R HN 1.234 nan 8.270 nan 0.000 0.724 9 c N -1.891 116.743 118.600 0.057 0.000 5.319 9 c HA -0.156 4.414 4.570 0.001 0.000 0.239 9 c C 0.316 174.475 174.090 0.114 0.000 1.472 9 c CA 1.510 57.896 56.329 0.095 0.000 1.403 9 c CB -1.553 40.997 42.510 0.067 0.000 2.126 9 c HN 0.794 nan 8.230 nan 0.000 0.613 10 T N -0.875 113.727 114.554 0.080 0.000 4.076 10 T HA 0.203 4.554 4.350 0.001 0.000 0.222 10 T C 0.169 174.904 174.700 0.057 0.000 1.008 10 T CA 0.499 62.648 62.100 0.083 0.000 1.486 10 T CB 0.788 69.700 68.868 0.074 0.000 0.828 10 T HN 0.691 nan 8.240 nan 0.000 0.625 11 E N 1.780 122.010 120.200 0.050 0.000 2.024 11 E HA 0.436 4.786 4.350 0.001 0.000 0.190 11 E C 1.176 177.803 176.600 0.044 0.000 0.974 11 E CA 1.306 57.726 56.400 0.033 0.000 0.810 11 E CB 0.246 29.954 29.700 0.013 0.000 0.775 11 E HN 0.658 nan 8.360 nan 0.000 0.453 12 G N -0.386 108.447 108.800 0.054 0.000 2.302 12 G HA2 -0.061 3.899 3.960 0.001 0.000 0.276 12 G HA3 -0.061 3.899 3.960 0.001 0.000 0.276 12 G C -1.524 173.432 174.900 0.093 0.000 1.316 12 G CA -0.493 44.656 45.100 0.082 0.000 0.988 12 G HN 0.233 nan 8.290 nan 0.000 0.479 13 F N 2.405 122.343 119.950 -0.019 0.000 2.506 13 F HA 0.563 5.090 4.527 0.001 0.000 0.371 13 F C 0.429 176.205 175.800 -0.041 0.000 1.078 13 F CA -0.803 57.169 58.000 -0.045 0.000 1.195 13 F CB 0.765 39.717 39.000 -0.081 0.000 1.099 13 F HN 0.364 nan 8.300 nan 0.000 0.548 14 N N 6.640 124.871 118.700 -0.782 0.000 2.699 14 N HA 0.061 4.801 4.740 0.001 0.000 0.232 14 N C 0.762 175.708 175.510 -0.940 0.000 1.027 14 N CA -0.062 52.602 53.050 -0.643 0.000 0.920 14 N CB 1.364 39.658 38.487 -0.322 0.000 1.148 14 N HN 0.719 nan 8.380 nan 0.000 0.509 15 V N 2.587 121.965 119.914 -0.893 0.000 2.594 15 V HA -0.203 3.917 4.120 0.001 0.000 0.253 15 V C -0.082 175.852 176.094 -0.266 0.000 1.069 15 V CA 1.709 63.659 62.300 -0.584 0.000 1.082 15 V CB -0.291 31.469 31.823 -0.105 0.000 0.680 15 V HN 0.695 nan 8.190 nan 0.000 0.469 16 D N 0.243 120.514 120.400 -0.214 0.000 2.518 16 D HA 0.541 5.181 4.640 0.001 0.000 0.230 16 D C -0.369 175.845 176.300 -0.143 0.000 1.138 16 D CA -0.247 53.672 54.000 -0.135 0.000 0.964 16 D CB 0.812 41.562 40.800 -0.084 0.000 1.011 16 D HN 0.268 nan 8.370 nan 0.000 0.517 17 K N 0.709 121.015 120.400 -0.156 0.000 2.589 17 K HA 0.241 4.562 4.320 0.001 0.000 0.265 17 K C -0.063 176.482 176.600 -0.092 0.000 0.935 17 K CA -0.704 55.508 56.287 -0.125 0.000 0.850 17 K CB 1.698 34.102 32.500 -0.161 0.000 1.372 17 K HN 0.003 nan 8.250 nan 0.000 0.420 18 K N 0.508 120.877 120.400 -0.052 0.000 2.005 18 K HA 0.064 4.384 4.320 0.001 0.000 0.209 18 K C 0.479 177.070 176.600 -0.015 0.000 1.033 18 K CA 0.988 57.260 56.287 -0.025 0.000 1.012 18 K CB -0.521 31.971 32.500 -0.013 0.000 1.106 18 K HN 0.803 nan 8.250 nan 0.000 0.452 19 c N 1.240 119.837 118.600 -0.004 0.000 2.727 19 c HA 0.156 4.727 4.570 0.001 0.000 0.401 19 c C 0.076 174.164 174.090 -0.004 0.000 1.294 19 c CA -0.944 55.388 56.329 0.006 0.000 2.134 19 c CB 0.008 42.528 42.510 0.016 0.000 2.724 19 c HN 0.309 nan 8.230 nan 0.000 0.677 20 Q N 0.629 120.431 119.800 0.004 0.000 2.351 20 Q HA 0.485 4.825 4.340 0.001 0.000 0.273 20 Q C -0.213 175.758 176.000 -0.048 0.000 1.077 20 Q CA -0.490 55.314 55.803 0.001 0.000 0.843 20 Q CB 1.711 30.500 28.738 0.084 0.000 1.367 20 Q HN 0.931 nan 8.270 nan 0.000 0.449 21 c N 0.193 118.778 118.600 -0.025 0.000 3.240 21 c HA 0.139 4.709 4.570 0.001 0.000 0.271 21 c C 0.438 174.540 174.090 0.019 0.000 1.534 21 c CA -0.643 55.692 56.329 0.010 0.000 1.796 21 c CB -0.329 42.273 42.510 0.153 0.000 2.892 21 c HN 0.749 nan 8.230 nan 0.000 0.566 22 D N 1.148 121.524 120.400 -0.041 0.000 2.451 22 D HA 0.054 4.695 4.640 0.001 0.000 0.259 22 D C 1.033 177.327 176.300 -0.009 0.000 1.201 22 D CA -0.178 53.849 54.000 0.045 0.000 1.028 22 D CB 0.538 41.397 40.800 0.098 0.000 1.095 22 D HN 0.372 nan 8.370 nan 0.000 0.539 23 E N -0.191 120.063 120.200 0.090 0.000 2.338 23 E HA -0.096 4.254 4.350 0.001 0.000 0.197 23 E C 1.452 178.098 176.600 0.077 0.000 1.007 23 E CA 0.698 57.166 56.400 0.113 0.000 0.849 23 E CB -0.263 29.501 29.700 0.106 0.000 0.774 23 E HN 0.468 nan 8.360 nan 0.000 0.506 24 L N 1.398 122.677 121.223 0.093 0.000 2.910 24 L HA 0.178 4.519 4.340 0.001 0.000 0.252 24 L C 2.213 179.208 176.870 0.207 0.000 1.195 24 L CA -0.271 54.664 54.840 0.159 0.000 1.003 24 L CB 0.127 42.338 42.059 0.253 0.000 1.328 24 L HN 0.211 nan 8.230 nan 0.000 0.540 25 c N -1.574 117.049 118.600 0.038 0.000 2.429 25 c HA -0.123 4.447 4.570 0.001 0.000 0.277 25 c C 3.012 177.118 174.090 0.027 0.000 1.262 25 c CA 0.855 57.193 56.329 0.015 0.000 1.733 25 c CB -1.095 41.297 42.510 -0.198 0.000 2.010 25 c HN 0.617 nan 8.230 nan 0.000 0.483 26 S N 0.548 116.241 115.700 -0.012 0.000 2.383 26 S HA -0.273 4.198 4.470 0.001 0.000 0.229 26 S C 1.701 176.319 174.600 0.031 0.000 1.030 26 S CA 1.650 59.862 58.200 0.022 0.000 1.002 26 S CB -1.173 62.056 63.200 0.049 0.000 0.829 26 S HN 0.784 nan 8.310 nan 0.000 0.467 27 Y N 1.808 122.051 120.300 -0.095 0.000 2.114 27 Y HA -0.123 4.427 4.550 0.000 0.000 0.284 27 Y C 1.850 177.588 175.900 -0.271 0.000 1.143 27 Y CA 1.111 59.076 58.100 -0.225 0.000 1.135 27 Y CB -0.792 37.438 38.460 -0.382 0.000 0.980 27 Y HN 0.274 nan 8.280 nan 0.000 0.499 28 Y N 0.994 121.221 120.300 -0.122 0.000 2.529 28 Y HA 0.027 4.577 4.550 0.000 0.000 0.290 28 Y C 0.609 176.413 175.900 -0.160 0.000 1.177 28 Y CA 0.705 58.672 58.100 -0.222 0.000 1.305 28 Y CB -0.260 38.139 38.460 -0.101 0.000 1.047 28 Y HN 0.201 nan 8.280 nan 0.000 0.522 29 Q N 0.086 119.874 119.800 -0.020 0.000 2.470 29 Q HA -0.208 4.132 4.340 0.001 0.000 0.294 29 Q C 0.669 176.682 176.000 0.022 0.000 1.356 29 Q CA 0.715 56.507 55.803 -0.017 0.000 0.805 29 Q CB -1.847 26.860 28.738 -0.052 0.000 1.157 29 Q HN 0.523 nan 8.270 nan 0.000 0.431 30 S N -3.216 112.509 115.700 0.041 0.000 2.847 30 S HA 0.203 4.673 4.470 0.001 0.000 0.254 30 S C 0.729 175.336 174.600 0.012 0.000 1.039 30 S CA -0.153 58.075 58.200 0.046 0.000 1.113 30 S CB 0.344 63.603 63.200 0.098 0.000 1.092 30 S HN 0.419 nan 8.310 nan 0.000 0.620 31 c N 2.319 120.904 118.600 -0.025 0.000 2.775 31 c HA 0.391 4.961 4.570 0.001 0.000 0.391 31 c C 1.381 175.476 174.090 0.007 0.000 1.295 31 c CA -0.807 55.482 56.329 -0.066 0.000 2.119 31 c CB -0.820 41.641 42.510 -0.081 0.000 2.705 31 c HN 0.672 nan 8.230 nan 0.000 0.710 32 c N 1.812 120.436 118.600 0.040 0.000 2.539 32 c HA 0.288 4.858 4.570 0.001 0.000 0.392 32 c C 1.816 175.968 174.090 0.104 0.000 1.269 32 c CA -0.418 55.955 56.329 0.073 0.000 2.250 32 c CB 0.101 42.665 42.510 0.090 0.000 2.584 32 c HN 0.989 nan 8.230 nan 0.000 0.589 33 T N 0.733 115.331 114.554 0.074 0.000 3.051 33 T HA -0.114 4.237 4.350 0.001 0.000 0.269 33 T C 0.929 175.676 174.700 0.079 0.000 1.127 33 T CA 1.481 63.623 62.100 0.071 0.000 1.107 33 T CB -0.378 68.518 68.868 0.046 0.000 0.898 33 T HN 0.890 nan 8.240 nan 0.000 0.517 34 D N -0.540 119.912 120.400 0.087 0.000 2.395 34 D HA 0.020 4.661 4.640 0.001 0.000 0.213 34 D C 1.340 177.701 176.300 0.101 0.000 1.110 34 D CA -0.466 53.578 54.000 0.073 0.000 0.835 34 D CB -0.533 40.295 40.800 0.047 0.000 0.965 34 D HN 0.318 nan 8.370 nan 0.000 0.505 35 Y N 2.587 122.900 120.300 0.022 0.000 2.014 35 Y HA -0.314 4.237 4.550 0.001 0.000 0.270 35 Y C 2.064 177.978 175.900 0.023 0.000 1.145 35 Y CA 2.726 60.841 58.100 0.026 0.000 1.106 35 Y CB -0.801 37.680 38.460 0.035 0.000 0.968 35 Y HN -0.026 nan 8.280 nan 0.000 0.484 36 T N 1.155 115.723 114.554 0.022 0.000 2.620 36 T HA -0.354 3.997 4.350 0.001 0.000 0.267 36 T C 2.009 176.637 174.700 -0.121 0.000 1.044 36 T CA 2.142 64.192 62.100 -0.083 0.000 1.161 36 T CB -1.154 67.734 68.868 0.032 0.000 0.862 36 T HN 0.558 nan 8.240 nan 0.000 0.438 37 A N 1.772 124.561 122.820 -0.052 0.000 1.828 37 A HA -0.130 4.191 4.320 0.001 0.000 0.215 37 A C 2.340 179.880 177.584 -0.073 0.000 1.203 37 A CA 1.434 53.443 52.037 -0.046 0.000 0.614 37 A CB -0.673 18.320 19.000 -0.012 0.000 0.844 37 A HN 0.378 nan 8.150 nan 0.000 0.445 38 E N -0.222 119.943 120.200 -0.059 0.000 2.013 38 E HA -0.194 4.156 4.350 0.001 0.000 0.202 38 E C 1.367 177.908 176.600 -0.099 0.000 1.018 38 E CA 1.739 58.107 56.400 -0.053 0.000 0.834 38 E CB -0.697 28.996 29.700 -0.012 0.000 0.770 38 E HN 0.754 nan 8.360 nan 0.000 0.459 39 c N 0.278 118.768 118.600 -0.184 0.000 2.717 39 c HA 0.760 5.330 4.570 0.001 0.000 0.306 39 c C 0.219 174.073 174.090 -0.393 0.000 1.225 39 c CA -0.952 55.246 56.329 -0.219 0.000 1.658 39 c CB -0.629 41.804 42.510 -0.128 0.000 1.714 39 c HN 0.326 nan 8.230 nan 0.000 0.463 40 K N 0.777 121.006 120.400 -0.285 0.000 3.460 40 K HA 0.228 4.549 4.320 0.001 0.000 0.151 40 K C -2.973 173.548 176.600 -0.132 0.000 1.214 40 K CA 0.007 56.150 56.287 -0.239 0.000 0.746 40 K CB -0.458 31.809 32.500 -0.388 0.000 0.933 40 K HN 0.441 nan 8.250 nan 0.000 0.424 41 P HA 0.000 nan 4.420 nan 0.000 0.216 41 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 41 P CB 0.000 31.672 31.700 -0.048 0.000 0.726