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 2bq6_1_A DATA FIRST_RESID 1 DATA SEQUENCE cSLDNGDcDQ FcHEEQNSVV cScARGYTLA DNGKAcIPTG PYPCGKQTL 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.099 174.090 0.014 0.000 1.270 1 c CA 0.000 56.336 56.329 0.011 0.000 1.963 1 c CB 0.000 42.525 42.510 0.025 0.000 2.134 2 S N 0.660 116.367 115.700 0.011 0.000 2.481 2 S HA 0.076 4.546 4.470 -0.000 0.000 0.231 2 S C 0.179 174.783 174.600 0.007 0.000 0.996 2 S CA 0.754 58.960 58.200 0.010 0.000 0.942 2 S CB -0.018 63.186 63.200 0.008 0.000 0.768 2 S HN 0.450 nan 8.310 nan 0.000 0.520 3 L N 2.441 123.667 121.223 0.005 0.000 2.287 3 L HA 0.417 4.757 4.340 -0.000 0.000 0.287 3 L C -0.470 176.401 176.870 0.002 0.000 1.022 3 L CA -0.233 54.608 54.840 0.002 0.000 0.814 3 L CB 0.659 42.718 42.059 0.000 0.000 1.217 3 L HN -0.059 nan 8.230 nan 0.000 0.420 4 D N 3.660 124.061 120.400 0.002 0.000 2.779 4 D HA -0.305 4.335 4.640 -0.000 0.000 0.223 4 D C 0.780 177.080 176.300 0.001 0.000 1.227 4 D CA 1.371 55.371 54.000 0.000 0.000 0.653 4 D CB -0.757 40.042 40.800 -0.002 0.000 0.973 4 D HN 0.845 nan 8.370 nan 0.000 0.402 5 N N -0.288 118.416 118.700 0.007 0.000 2.666 5 N HA -0.255 4.485 4.740 -0.000 0.000 0.248 5 N C 1.005 176.521 175.510 0.009 0.000 1.118 5 N CA 2.353 55.410 53.050 0.013 0.000 0.722 5 N CB -1.101 37.392 38.487 0.010 0.000 1.050 5 N HN 0.943 nan 8.380 nan 0.000 0.550 6 G N -0.338 108.464 108.800 0.003 0.000 2.233 6 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.270 6 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.270 6 G C 0.438 175.334 174.900 -0.007 0.000 1.011 6 G CA 1.092 46.189 45.100 -0.004 0.000 0.762 6 G HN 0.923 nan 8.290 nan 0.000 0.511 7 D N -3.014 117.382 120.400 -0.006 0.000 3.090 7 D HA -0.194 4.445 4.640 -0.000 0.000 0.215 7 D C 0.784 177.076 176.300 -0.012 0.000 1.140 7 D CA 1.268 55.262 54.000 -0.009 0.000 0.937 7 D CB -1.623 39.171 40.800 -0.010 0.000 1.108 7 D HN 0.782 nan 8.370 nan 0.000 0.420 8 c N -0.263 118.331 118.600 -0.010 0.000 2.459 8 c HA 0.293 4.863 4.570 -0.000 0.000 0.374 8 c C 1.887 175.954 174.090 -0.039 0.000 1.241 8 c CA -0.667 55.652 56.329 -0.015 0.000 2.352 8 c CB 1.141 43.655 42.510 0.007 0.000 2.490 8 c HN 0.262 nan 8.230 nan 0.000 0.583 9 D N -0.460 119.902 120.400 -0.063 0.000 2.183 9 D HA -0.019 4.620 4.640 -0.000 0.000 0.203 9 D C 1.469 177.673 176.300 -0.161 0.000 0.969 9 D CA 1.476 55.417 54.000 -0.098 0.000 0.842 9 D CB 0.370 41.107 40.800 -0.105 0.000 0.957 9 D HN 0.696 nan 8.370 nan 0.000 0.484 10 Q N -1.512 118.171 119.800 -0.195 0.000 3.047 10 Q HA 0.239 4.579 4.340 -0.000 0.000 0.211 10 Q C -0.461 175.457 176.000 -0.137 0.000 1.151 10 Q CA -0.747 54.864 55.803 -0.320 0.000 0.364 10 Q CB 0.201 28.525 28.738 -0.690 0.000 5.593 10 Q HN -0.060 nan 8.270 nan 0.000 0.295 11 F N 1.353 121.293 119.950 -0.017 0.000 2.608 11 F HA 0.126 4.653 4.527 -0.000 0.000 0.380 11 F C 0.335 176.195 175.800 0.101 0.000 1.083 11 F CA -0.701 57.319 58.000 0.034 0.000 1.266 11 F CB 0.183 39.199 39.000 0.026 0.000 1.076 11 F HN 0.230 nan 8.300 nan 0.000 0.574 12 c N 6.003 124.797 118.600 0.322 0.000 2.626 12 c HA 0.755 5.325 4.570 -0.000 0.000 0.310 12 c C -1.167 173.094 174.090 0.286 0.000 1.191 12 c CA -0.289 56.170 56.329 0.217 0.000 1.517 12 c CB 0.889 43.459 42.510 0.100 0.000 2.102 12 c HN 0.950 nan 8.230 nan 0.000 0.479 13 H N 2.559 121.653 119.070 0.040 0.000 3.278 13 H HA 0.360 4.916 4.556 0.000 0.000 0.326 13 H C -0.796 174.540 175.328 0.013 0.000 1.113 13 H CA -0.447 55.612 56.048 0.019 0.000 1.553 13 H CB -0.234 29.531 29.762 0.005 0.000 1.997 13 H HN 0.722 nan 8.280 nan 0.000 0.456 14 E N 2.471 122.677 120.200 0.011 0.000 2.461 14 E HA 0.132 4.482 4.350 -0.000 0.000 0.263 14 E C -0.317 176.281 176.600 -0.004 0.000 1.143 14 E CA 0.648 57.035 56.400 -0.021 0.000 0.994 14 E CB 0.559 30.261 29.700 0.003 0.000 0.973 14 E HN 0.795 nan 8.360 nan 0.000 0.457 15 E N 1.611 121.802 120.200 -0.016 0.000 3.349 15 E HA -0.015 4.335 4.350 -0.000 0.000 0.381 15 E C -1.315 175.280 176.600 -0.008 0.000 1.019 15 E CA -0.674 55.727 56.400 0.002 0.000 0.717 15 E CB 0.346 30.056 29.700 0.016 0.000 1.362 15 E HN 0.398 nan 8.360 nan 0.000 0.458 16 Q N 3.711 123.509 119.800 -0.003 0.000 2.422 16 Q HA -0.199 4.141 4.340 -0.000 0.000 0.313 16 Q C -1.187 174.807 176.000 -0.010 0.000 1.308 16 Q CA 1.331 57.131 55.803 -0.005 0.000 0.841 16 Q CB -1.681 27.055 28.738 -0.004 0.000 0.948 16 Q HN 0.934 nan 8.270 nan 0.000 0.307 17 N N 2.420 121.115 118.700 -0.008 0.000 3.054 17 N HA -0.129 4.611 4.740 -0.000 0.000 0.305 17 N C -0.588 174.913 175.510 -0.016 0.000 1.084 17 N CA 1.177 54.221 53.050 -0.010 0.000 0.842 17 N CB -0.485 37.998 38.487 -0.007 0.000 0.953 17 N HN 0.746 nan 8.380 nan 0.000 0.625 18 S N -1.526 114.160 115.700 -0.024 0.000 2.678 18 S HA 0.285 4.755 4.470 -0.000 0.000 0.290 18 S C -0.943 173.626 174.600 -0.053 0.000 1.047 18 S CA -1.213 56.968 58.200 -0.032 0.000 0.851 18 S CB 0.802 63.984 63.200 -0.030 0.000 1.058 18 S HN -0.015 nan 8.310 nan 0.000 0.451 19 V N 1.760 121.638 119.914 -0.060 0.000 2.716 19 V HA 0.770 4.890 4.120 -0.000 0.000 0.304 19 V C -0.358 175.656 176.094 -0.133 0.000 1.053 19 V CA -0.538 61.708 62.300 -0.091 0.000 0.984 19 V CB 1.632 33.419 31.823 -0.059 0.000 1.021 19 V HN 0.889 nan 8.190 nan 0.000 0.467 20 V N 2.454 122.220 119.914 -0.246 0.000 2.525 20 V HA 0.367 4.487 4.120 -0.000 0.000 0.299 20 V C -0.340 175.601 176.094 -0.254 0.000 1.034 20 V CA -0.525 61.597 62.300 -0.297 0.000 0.863 20 V CB 1.589 33.122 31.823 -0.484 0.000 0.999 20 V HN 0.990 nan 8.190 nan 0.000 0.423 21 c N 3.589 122.156 118.600 -0.054 0.000 2.364 21 c HA 0.924 5.494 4.570 -0.000 0.000 0.356 21 c C 0.617 174.795 174.090 0.147 0.000 1.201 21 c CA -0.311 56.050 56.329 0.054 0.000 2.227 21 c CB 1.103 43.627 42.510 0.024 0.000 2.387 21 c HN 1.010 nan 8.230 nan 0.000 0.546 22 S N 0.088 115.917 115.700 0.215 0.000 2.596 22 S HA 0.764 5.233 4.470 -0.000 0.000 0.270 22 S C -1.262 173.428 174.600 0.150 0.000 1.155 22 S CA -0.709 57.638 58.200 0.245 0.000 0.827 22 S CB 0.783 64.205 63.200 0.370 0.000 1.130 22 S HN 0.846 nan 8.310 nan 0.000 0.467 23 c N 1.010 119.677 118.600 0.112 0.000 2.779 23 c HA 0.966 5.536 4.570 -0.000 0.000 0.314 23 c C 1.071 175.193 174.090 0.055 0.000 1.231 23 c CA -0.836 55.406 56.329 -0.145 0.000 1.652 23 c CB 0.813 43.277 42.510 -0.077 0.000 2.198 23 c HN 1.180 nan 8.230 nan 0.000 0.483 24 A N 1.397 124.128 122.820 -0.149 0.000 2.346 24 A HA 0.479 4.798 4.320 -0.000 0.000 0.255 24 A C 0.259 177.974 177.584 0.218 0.000 1.113 24 A CA -0.171 51.992 52.037 0.209 0.000 0.798 24 A CB 0.134 19.189 19.000 0.090 0.000 1.073 24 A HN 0.895 nan 8.150 nan 0.000 0.502 25 R N -0.483 120.144 120.500 0.212 0.000 2.442 25 R HA 0.416 4.756 4.340 -0.000 0.000 0.291 25 R C 1.009 177.430 176.300 0.202 0.000 1.069 25 R CA 0.894 57.098 56.100 0.172 0.000 1.022 25 R CB 0.224 30.596 30.300 0.121 0.000 0.976 25 R HN 1.338 nan 8.270 nan 0.000 0.443 26 G N 1.516 110.408 108.800 0.154 0.000 2.336 26 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.194 26 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.194 26 G C -0.735 174.110 174.900 -0.092 0.000 0.999 26 G CA -0.634 44.488 45.100 0.037 0.000 0.669 26 G HN 0.495 nan 8.290 nan 0.000 0.482 27 Y N 1.522 121.823 120.300 0.002 0.000 2.446 27 Y HA 0.647 5.197 4.550 -0.000 0.000 0.345 27 Y C 0.526 176.426 175.900 0.001 0.000 0.984 27 Y CA -0.250 57.842 58.100 -0.012 0.000 1.058 27 Y CB 2.186 40.622 38.460 -0.040 0.000 1.220 27 Y HN 0.251 nan 8.280 nan 0.000 0.455 28 T N 0.494 115.135 114.554 0.144 0.000 2.823 28 T HA 0.507 4.857 4.350 -0.000 0.000 0.279 28 T C -0.759 173.991 174.700 0.083 0.000 0.998 28 T CA -0.868 61.287 62.100 0.091 0.000 0.994 28 T CB 1.400 70.298 68.868 0.050 0.000 0.960 28 T HN 0.455 nan 8.240 nan 0.000 0.448 29 L N 3.272 124.536 121.223 0.069 0.000 2.513 29 L HA 0.509 4.849 4.340 -0.000 0.000 0.272 29 L C 0.769 177.662 176.870 0.038 0.000 1.187 29 L CA 0.310 55.182 54.840 0.052 0.000 0.895 29 L CB -0.541 41.549 42.059 0.051 0.000 1.147 29 L HN 1.027 nan 8.230 nan 0.000 0.483 30 A N 3.977 126.816 122.820 0.031 0.000 2.327 30 A HA 0.105 4.425 4.320 -0.000 0.000 0.255 30 A C 1.247 178.840 177.584 0.016 0.000 1.099 30 A CA 0.233 52.284 52.037 0.022 0.000 0.801 30 A CB -0.020 18.991 19.000 0.018 0.000 1.062 30 A HN 0.902 nan 8.150 nan 0.000 0.496 31 D N 0.609 121.016 120.400 0.012 0.000 2.137 31 D HA -0.262 4.378 4.640 -0.000 0.000 0.189 31 D C 1.386 177.690 176.300 0.007 0.000 0.998 31 D CA 2.307 56.312 54.000 0.009 0.000 0.839 31 D CB -0.299 40.504 40.800 0.006 0.000 0.962 31 D HN 0.730 nan 8.370 nan 0.000 0.446 32 N N 0.040 118.743 118.700 0.005 0.000 2.586 32 N HA -0.086 4.654 4.740 -0.000 0.000 0.191 32 N C 1.596 177.107 175.510 0.002 0.000 1.085 32 N CA 1.611 54.662 53.050 0.002 0.000 0.921 32 N CB -1.024 37.463 38.487 0.000 0.000 0.954 32 N HN 0.362 nan 8.380 nan 0.000 0.448 33 G N -0.690 108.114 108.800 0.007 0.000 2.180 33 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.263 33 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.263 33 G C 0.807 175.710 174.900 0.005 0.000 0.989 33 G CA 1.048 46.154 45.100 0.009 0.000 0.692 33 G HN 0.558 nan 8.290 nan 0.000 0.526 34 K N -0.624 119.777 120.400 0.001 0.000 2.380 34 K HA 0.555 4.875 4.320 -0.000 0.000 0.200 34 K C 1.630 178.223 176.600 -0.011 0.000 1.201 34 K CA 0.471 56.755 56.287 -0.005 0.000 0.916 34 K CB 0.508 33.003 32.500 -0.008 0.000 1.187 34 K HN 0.475 nan 8.250 nan 0.000 0.498 35 A N 0.843 123.659 122.820 -0.006 0.000 2.296 35 A HA 0.378 4.698 4.320 -0.000 0.000 0.264 35 A C -0.414 177.169 177.584 -0.001 0.000 1.097 35 A CA -0.214 51.817 52.037 -0.009 0.000 0.811 35 A CB 0.449 19.450 19.000 0.002 0.000 1.072 35 A HN 0.367 nan 8.150 nan 0.000 0.495 36 c N 1.498 120.101 118.600 0.006 0.000 2.344 36 c HA 0.461 5.031 4.570 -0.000 0.000 0.326 36 c C -0.470 173.733 174.090 0.188 0.000 1.201 36 c CA -0.688 55.675 56.329 0.055 0.000 1.410 36 c CB -0.263 42.195 42.510 -0.087 0.000 2.070 36 c HN 0.566 nan 8.230 nan 0.000 0.445 37 I N 4.802 125.464 120.570 0.154 0.000 2.342 37 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 37 I C -2.221 173.923 176.117 0.045 0.000 1.010 37 I CA -3.243 58.116 61.300 0.099 0.000 1.308 37 I CB 0.570 38.593 38.000 0.037 0.000 1.400 37 I HN 0.252 nan 8.210 nan 0.000 0.488 38 P HA 0.111 nan 4.420 nan 0.000 0.266 38 P C 0.777 177.937 177.300 -0.234 0.000 1.215 38 P CA 0.347 63.198 63.100 -0.415 0.000 0.763 38 P CB 0.707 32.177 31.700 -0.384 0.000 0.806 39 T N 2.028 116.451 114.554 -0.219 0.000 2.668 39 T HA 0.022 4.372 4.350 -0.000 0.000 0.258 39 T C 1.164 175.795 174.700 -0.114 0.000 1.051 39 T CA 1.577 63.609 62.100 -0.113 0.000 1.155 39 T CB -0.455 68.373 68.868 -0.067 0.000 0.864 39 T HN 0.517 nan 8.240 nan 0.000 0.413 40 G N 0.772 109.495 108.800 -0.128 0.000 2.543 40 G HA2 0.373 4.333 3.960 -0.000 0.000 0.290 40 G HA3 0.373 4.333 3.960 -0.000 0.000 0.290 40 G C -1.759 173.056 174.900 -0.143 0.000 1.310 40 G CA -0.860 44.186 45.100 -0.090 0.000 1.025 40 G HN 0.155 nan 8.290 nan 0.000 0.502 41 P HA 0.064 nan 4.420 nan 0.000 0.222 41 P C -0.475 176.465 177.300 -0.599 0.000 1.153 41 P CA 0.884 63.794 63.100 -0.318 0.000 0.798 41 P CB 0.171 31.741 31.700 -0.217 0.000 0.796 42 Y N 0.584 120.838 120.300 -0.077 0.000 2.748 42 Y HA 0.313 4.863 4.550 -0.000 0.000 0.359 42 Y C -1.977 173.870 175.900 -0.089 0.000 1.030 42 Y CA -2.625 55.436 58.100 -0.066 0.000 1.169 42 Y CB 0.181 38.620 38.460 -0.035 0.000 1.127 42 Y HN 0.000 nan 8.280 nan 0.000 0.644 43 P HA 0.155 nan 4.420 nan 0.000 0.274 43 P C 0.177 177.506 177.300 0.048 0.000 1.237 43 P CA -0.347 62.626 63.100 -0.212 0.000 0.793 43 P CB 1.109 32.311 31.700 -0.831 0.000 0.977 44 C N -1.199 118.209 119.300 0.179 0.000 2.705 44 C HA 0.592 5.052 4.460 -0.000 0.000 0.382 44 C C 1.710 176.839 174.990 0.232 0.000 1.322 44 C CA 0.494 59.629 59.018 0.194 0.000 2.290 44 C CB -0.920 26.924 27.740 0.173 0.000 2.650 44 C HN 0.997 nan 8.230 nan 0.000 0.695 45 G N 0.741 109.625 108.800 0.139 0.000 2.168 45 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.263 45 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.263 45 G C -0.147 174.815 174.900 0.103 0.000 0.977 45 G CA 0.586 45.747 45.100 0.100 0.000 0.659 45 G HN 0.846 nan 8.290 nan 0.000 0.533 46 K N 0.925 121.399 120.400 0.122 0.000 2.274 46 K HA 0.388 4.708 4.320 -0.000 0.000 0.262 46 K C 0.631 177.280 176.600 0.081 0.000 0.961 46 K CA -0.459 55.885 56.287 0.095 0.000 0.833 46 K CB 1.375 33.928 32.500 0.089 0.000 1.102 46 K HN 0.541 nan 8.250 nan 0.000 0.436 47 Q N 0.485 120.321 119.800 0.061 0.000 2.392 47 Q HA 0.053 4.393 4.340 -0.000 0.000 0.262 47 Q C 0.538 176.578 176.000 0.068 0.000 1.003 47 Q CA 0.184 56.022 55.803 0.059 0.000 0.888 47 Q CB 0.330 29.093 28.738 0.041 0.000 1.260 47 Q HN 0.564 nan 8.270 nan 0.000 0.435 48 T N 0.568 115.175 114.554 0.088 0.000 3.607 48 T HA 0.331 4.681 4.350 -0.000 0.000 0.225 48 T C -0.013 174.728 174.700 0.068 0.000 0.904 48 T CA -0.596 61.572 62.100 0.113 0.000 0.962 48 T CB -0.508 68.469 68.868 0.182 0.000 1.221 48 T HN 0.356 nan 8.240 nan 0.000 0.641 49 L N 0.000 121.247 121.223 0.040 0.000 2.949 49 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 49 L CA 0.000 54.855 54.840 0.025 0.000 0.813 49 L CB 0.000 42.073 42.059 0.023 0.000 0.961 49 L HN 0.000 nan 8.230 nan 0.000 0.502