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 3kl6_1_B DATA FIRST_RESID -1 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT 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 K HA 0.000 nan 4.320 nan 0.000 0.191 -1 K C 0.000 176.600 176.600 -0.000 0.000 0.988 -1 K CA 0.000 56.287 56.287 0.000 0.000 0.838 -1 K CB 0.000 32.501 32.500 0.001 0.000 1.064 0 L N 0.961 122.185 121.223 0.003 0.000 2.127 0 L HA -0.194 4.145 4.340 -0.001 0.000 0.211 0 L C 1.730 178.600 176.870 -0.001 0.000 1.089 0 L CA 1.294 56.136 54.840 0.004 0.000 0.757 0 L CB -0.303 41.762 42.059 0.011 0.000 0.899 0 L HN 0.317 nan 8.230 nan 0.000 0.434 1 c N -1.561 117.035 118.600 -0.008 0.000 2.697 1 c HA 0.074 4.643 4.570 -0.001 0.000 0.267 1 c C 2.655 176.733 174.090 -0.020 0.000 1.278 1 c CA 0.021 56.339 56.329 -0.019 0.000 1.708 1 c CB -0.618 41.868 42.510 -0.040 0.000 1.860 1 c HN 0.407 nan 8.230 nan 0.000 0.589 2 S N 0.618 116.309 115.700 -0.014 0.000 2.481 2 S HA 0.093 4.562 4.470 -0.001 0.000 0.231 2 S C 0.250 174.843 174.600 -0.010 0.000 0.996 2 S CA 0.818 59.010 58.200 -0.013 0.000 0.942 2 S CB -0.045 63.150 63.200 -0.009 0.000 0.768 2 S HN 0.353 nan 8.310 nan 0.000 0.520 3 L N 2.278 123.496 121.223 -0.009 0.000 2.349 3 L HA 0.411 4.750 4.340 -0.001 0.000 0.278 3 L C -0.357 176.508 176.870 -0.008 0.000 0.996 3 L CA -0.085 54.750 54.840 -0.008 0.000 0.825 3 L CB 1.192 43.248 42.059 -0.005 0.000 1.243 3 L HN -0.073 nan 8.230 nan 0.000 0.412 4 D N 2.422 122.817 120.400 -0.009 0.000 2.911 4 D HA -0.269 4.370 4.640 -0.001 0.000 0.227 4 D C 0.615 176.907 176.300 -0.013 0.000 1.164 4 D CA 1.101 55.094 54.000 -0.010 0.000 0.782 4 D CB -0.862 39.933 40.800 -0.009 0.000 1.094 4 D HN 0.872 nan 8.370 nan 0.000 0.425 5 N N -0.679 118.013 118.700 -0.014 0.000 2.693 5 N HA -0.247 4.492 4.740 -0.001 0.000 0.249 5 N C 0.887 176.388 175.510 -0.014 0.000 1.119 5 N CA 2.379 55.418 53.050 -0.017 0.000 0.717 5 N CB -1.190 37.286 38.487 -0.018 0.000 1.071 5 N HN 0.882 nan 8.380 nan 0.000 0.555 6 G N -0.304 108.490 108.800 -0.010 0.000 2.203 6 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.263 6 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.263 6 G C 0.379 175.277 174.900 -0.005 0.000 1.012 6 G CA 0.615 45.713 45.100 -0.004 0.000 0.749 6 G HN 0.711 nan 8.290 nan 0.000 0.512 7 D N -2.672 117.723 120.400 -0.010 0.000 3.079 7 D HA -0.197 4.442 4.640 -0.001 0.000 0.214 7 D C 0.954 177.243 176.300 -0.018 0.000 1.145 7 D CA 1.338 55.330 54.000 -0.012 0.000 0.958 7 D CB -1.960 38.835 40.800 -0.008 0.000 1.117 7 D HN 0.792 nan 8.370 nan 0.000 0.416 8 c N 0.599 119.187 118.600 -0.020 0.000 2.601 8 c HA 0.148 4.717 4.570 -0.001 0.000 0.409 8 c C 2.023 176.078 174.090 -0.058 0.000 1.293 8 c CA -0.705 55.605 56.329 -0.032 0.000 2.101 8 c CB 0.982 43.480 42.510 -0.019 0.000 2.639 8 c HN 0.171 nan 8.230 nan 0.000 0.592 9 D N -0.030 120.318 120.400 -0.086 0.000 2.144 9 D HA -0.053 4.586 4.640 -0.001 0.000 0.200 9 D C 1.638 177.830 176.300 -0.180 0.000 0.978 9 D CA 1.558 55.486 54.000 -0.120 0.000 0.833 9 D CB 0.309 41.027 40.800 -0.137 0.000 0.961 9 D HN 0.719 nan 8.370 nan 0.000 0.470 10 Q N -1.493 118.160 119.800 -0.244 0.000 2.784 10 Q HA 0.236 4.575 4.340 -0.001 0.000 0.207 10 Q C -0.425 175.464 176.000 -0.184 0.000 1.021 10 Q CA -0.613 54.956 55.803 -0.388 0.000 0.417 10 Q CB 0.316 28.554 28.738 -0.833 0.000 4.567 10 Q HN -0.014 nan 8.270 nan 0.000 0.306 11 F N 0.907 120.826 119.950 -0.052 0.000 2.399 11 F HA 0.365 4.892 4.527 0.001 0.000 0.342 11 F C 0.126 175.896 175.800 -0.049 0.000 1.106 11 F CA -1.489 56.484 58.000 -0.045 0.000 1.196 11 F CB 0.689 39.712 39.000 0.039 0.000 1.163 11 F HN 0.229 nan 8.300 nan 0.000 0.547 12 c N 3.628 122.248 118.600 0.034 0.000 2.498 12 c HA 0.786 5.355 4.570 -0.001 0.000 0.316 12 c C -0.640 173.281 174.090 -0.281 0.000 1.209 12 c CA -0.304 56.002 56.329 -0.040 0.000 1.518 12 c CB -0.110 42.376 42.510 -0.041 0.000 2.147 12 c HN 0.929 nan 8.230 nan 0.000 0.483 13 H N 1.198 120.297 119.070 0.048 0.000 2.949 13 H HA 0.550 5.105 4.556 -0.002 0.000 0.356 13 H C -1.103 174.237 175.328 0.021 0.000 1.212 13 H CA -0.561 55.504 56.048 0.028 0.000 1.136 13 H CB 1.400 31.177 29.762 0.026 0.000 1.869 13 H HN 0.625 nan 8.280 nan 0.000 0.556 14 E N 1.057 121.350 120.200 0.155 0.000 2.191 14 E HA 0.362 4.712 4.350 -0.001 0.000 0.263 14 E C -1.057 175.587 176.600 0.073 0.000 0.881 14 E CA -0.732 55.718 56.400 0.084 0.000 0.757 14 E CB 2.569 32.299 29.700 0.051 0.000 1.147 14 E HN 0.370 nan 8.360 nan 0.000 0.414 15 E N 2.842 123.074 120.200 0.053 0.000 2.263 15 E HA 0.058 4.407 4.350 -0.001 0.000 0.268 15 E C -0.746 175.868 176.600 0.023 0.000 0.884 15 E CA -0.583 55.836 56.400 0.032 0.000 0.766 15 E CB 0.937 30.652 29.700 0.024 0.000 1.196 15 E HN 0.298 nan 8.360 nan 0.000 0.416 16 Q N 3.657 123.467 119.800 0.017 0.000 2.435 16 Q HA -0.303 4.036 4.340 -0.001 0.000 0.312 16 Q C -0.440 175.569 176.000 0.014 0.000 1.333 16 Q CA 1.218 57.029 55.803 0.013 0.000 0.883 16 Q CB -1.367 27.377 28.738 0.010 0.000 1.170 16 Q HN 0.870 nan 8.270 nan 0.000 0.443 17 N N -0.883 117.826 118.700 0.016 0.000 2.747 17 N HA -0.192 4.547 4.740 -0.001 0.000 0.249 17 N C -1.218 174.302 175.510 0.016 0.000 1.107 17 N CA 1.396 54.455 53.050 0.015 0.000 0.707 17 N CB -0.959 37.535 38.487 0.011 0.000 1.054 17 N HN 0.679 nan 8.380 nan 0.000 0.555 18 S N -2.801 112.912 115.700 0.021 0.000 2.564 18 S HA 0.695 5.164 4.470 -0.001 0.000 0.274 18 S C -0.172 174.446 174.600 0.031 0.000 1.124 18 S CA -0.753 57.460 58.200 0.022 0.000 0.869 18 S CB 2.311 65.522 63.200 0.019 0.000 1.105 18 S HN 0.048 nan 8.310 nan 0.000 0.472 19 V N 1.969 121.900 119.914 0.029 0.000 2.572 19 V HA 0.368 4.487 4.120 -0.001 0.000 0.291 19 V C -0.350 175.773 176.094 0.048 0.000 1.039 19 V CA -0.206 62.117 62.300 0.037 0.000 1.055 19 V CB 1.014 32.852 31.823 0.026 0.000 0.969 19 V HN 0.753 nan 8.190 nan 0.000 0.482 20 V N 4.702 124.661 119.914 0.074 0.000 2.407 20 V HA 0.356 4.475 4.120 -0.001 0.000 0.291 20 V C -0.054 176.109 176.094 0.115 0.000 1.018 20 V CA -0.570 61.781 62.300 0.084 0.000 0.842 20 V CB 1.507 33.381 31.823 0.085 0.000 0.996 20 V HN 0.991 nan 8.190 nan 0.000 0.426 21 c N 3.777 122.427 118.600 0.083 0.000 2.364 21 c HA 0.918 5.487 4.570 -0.001 0.000 0.356 21 c C 0.782 174.933 174.090 0.102 0.000 1.201 21 c CA -0.291 56.089 56.329 0.085 0.000 2.227 21 c CB 1.071 43.599 42.510 0.029 0.000 2.387 21 c HN 1.053 nan 8.230 nan 0.000 0.546 22 S N 0.027 115.800 115.700 0.121 0.000 2.688 22 S HA 0.837 5.306 4.470 -0.001 0.000 0.275 22 S C -1.178 173.392 174.600 -0.050 0.000 1.175 22 S CA -0.636 57.636 58.200 0.120 0.000 0.818 22 S CB 0.797 64.147 63.200 0.250 0.000 1.157 22 S HN 0.839 nan 8.310 nan 0.000 0.482 23 c N 0.611 119.171 118.600 -0.066 0.000 3.080 23 c HA 0.965 5.534 4.570 -0.001 0.000 0.307 23 c C 0.868 174.873 174.090 -0.142 0.000 1.311 23 c CA -0.456 55.663 56.329 -0.349 0.000 1.533 23 c CB 1.084 43.501 42.510 -0.155 0.000 1.970 23 c HN 1.265 nan 8.230 nan 0.000 0.467 24 A N 0.984 123.647 122.820 -0.262 0.000 2.346 24 A HA 0.492 4.811 4.320 -0.001 0.000 0.252 24 A C 0.336 178.067 177.584 0.245 0.000 1.089 24 A CA -0.082 52.047 52.037 0.153 0.000 0.797 24 A CB 0.147 19.217 19.000 0.117 0.000 1.047 24 A HN 0.871 nan 8.150 nan 0.000 0.494 25 R N -0.409 120.227 120.500 0.227 0.000 2.585 25 R HA 0.279 4.618 4.340 -0.001 0.000 0.275 25 R C 1.261 177.666 176.300 0.175 0.000 1.018 25 R CA 1.432 57.633 56.100 0.169 0.000 1.072 25 R CB -0.013 30.361 30.300 0.123 0.000 0.953 25 R HN 1.571 nan 8.270 nan 0.000 0.419 26 G N 1.485 110.336 108.800 0.085 0.000 2.176 26 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.253 26 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.253 26 G C -0.585 174.186 174.900 -0.216 0.000 0.979 26 G CA -0.135 44.934 45.100 -0.052 0.000 0.641 26 G HN 0.578 nan 8.290 nan 0.000 0.530 27 Y N -0.503 119.792 120.300 -0.008 0.000 2.536 27 Y HA 0.740 5.290 4.550 -0.001 0.000 0.347 27 Y C 0.452 176.339 175.900 -0.021 0.000 1.000 27 Y CA -0.255 57.828 58.100 -0.028 0.000 1.051 27 Y CB 2.469 40.891 38.460 -0.062 0.000 1.259 27 Y HN 0.117 nan 8.280 nan 0.000 0.468 28 T N 2.316 116.949 114.554 0.132 0.000 2.893 28 T HA 0.463 4.812 4.350 -0.001 0.000 0.291 28 T C -1.439 173.298 174.700 0.063 0.000 1.028 28 T CA -0.624 61.521 62.100 0.075 0.000 0.995 28 T CB 0.751 69.641 68.868 0.038 0.000 1.051 28 T HN 0.442 nan 8.240 nan 0.000 0.470 29 L N 4.066 125.313 121.223 0.040 0.000 2.410 29 L HA 0.613 4.952 4.340 -0.001 0.000 0.273 29 L C 0.788 177.670 176.870 0.020 0.000 1.152 29 L CA 0.282 55.136 54.840 0.023 0.000 0.855 29 L CB 0.142 42.213 42.059 0.021 0.000 1.129 29 L HN 0.858 nan 8.230 nan 0.000 0.463 30 A N 3.394 126.222 122.820 0.015 0.000 2.366 30 A HA 0.139 4.458 4.320 -0.001 0.000 0.250 30 A C 1.095 178.684 177.584 0.008 0.000 1.099 30 A CA -0.089 51.955 52.037 0.011 0.000 0.794 30 A CB 0.003 19.007 19.000 0.007 0.000 1.056 30 A HN 0.851 nan 8.150 nan 0.000 0.499 31 D N 0.510 120.914 120.400 0.007 0.000 2.172 31 D HA -0.193 4.447 4.640 -0.001 0.000 0.196 31 D C 1.433 177.736 176.300 0.005 0.000 0.999 31 D CA 2.020 56.024 54.000 0.006 0.000 0.856 31 D CB -0.215 40.587 40.800 0.004 0.000 0.934 31 D HN 0.739 nan 8.370 nan 0.000 0.453 32 N N -0.060 118.643 118.700 0.004 0.000 2.521 32 N HA -0.018 4.721 4.740 -0.001 0.000 0.188 32 N C 1.369 176.881 175.510 0.004 0.000 1.146 32 N CA 1.171 54.223 53.050 0.003 0.000 0.893 32 N CB -0.274 38.213 38.487 0.001 0.000 0.975 32 N HN 0.176 nan 8.380 nan 0.000 0.451 33 G N -0.070 108.734 108.800 0.006 0.000 2.155 33 G HA2 -0.317 3.643 3.960 -0.001 0.000 0.257 33 G HA3 -0.317 3.643 3.960 -0.001 0.000 0.257 33 G C 0.876 175.779 174.900 0.006 0.000 0.983 33 G CA 0.880 45.986 45.100 0.009 0.000 0.676 33 G HN 0.456 nan 8.290 nan 0.000 0.528 34 K N -0.732 119.666 120.400 -0.002 0.000 2.412 34 K HA 0.509 4.828 4.320 -0.001 0.000 0.201 34 K C 1.389 177.972 176.600 -0.027 0.000 1.275 34 K CA 0.781 57.061 56.287 -0.012 0.000 0.910 34 K CB -0.168 32.326 32.500 -0.010 0.000 1.346 34 K HN 0.759 nan 8.250 nan 0.000 0.490 35 A N 1.535 124.343 122.820 -0.021 0.000 2.351 35 A HA 0.363 4.682 4.320 -0.001 0.000 0.257 35 A C -0.159 177.411 177.584 -0.023 0.000 1.087 35 A CA -0.209 51.812 52.037 -0.026 0.000 0.798 35 A CB 0.230 19.224 19.000 -0.011 0.000 1.033 35 A HN 0.379 nan 8.150 nan 0.000 0.488 36 c N 2.893 121.473 118.600 -0.033 0.000 2.298 36 c HA 0.535 5.104 4.570 -0.001 0.000 0.323 36 c C -0.226 173.954 174.090 0.149 0.000 1.284 36 c CA -0.615 55.719 56.329 0.009 0.000 1.577 36 c CB -0.384 42.022 42.510 -0.174 0.000 2.249 36 c HN 0.585 nan 8.230 nan 0.000 0.497 37 I N 5.063 125.733 120.570 0.166 0.000 2.354 37 I HA 0.344 4.513 4.170 -0.001 0.000 0.292 37 I C -2.212 173.948 176.117 0.073 0.000 0.989 37 I CA -2.795 58.575 61.300 0.118 0.000 1.188 37 I CB 1.215 39.240 38.000 0.041 0.000 1.342 37 I HN 0.247 nan 8.210 nan 0.000 0.457 38 P HA 0.063 nan 4.420 nan 0.000 0.266 38 P C 0.887 178.061 177.300 -0.211 0.000 1.195 38 P CA 0.181 63.047 63.100 -0.390 0.000 0.768 38 P CB 0.459 31.952 31.700 -0.345 0.000 0.838 39 T N -0.437 113.986 114.554 -0.219 0.000 3.086 39 T HA 0.425 4.775 4.350 -0.001 0.000 0.250 39 T C 0.729 175.370 174.700 -0.099 0.000 1.074 39 T CA 0.163 62.196 62.100 -0.113 0.000 0.988 39 T CB -0.246 68.578 68.868 -0.073 0.000 0.988 39 T HN 0.532 nan 8.240 nan 0.000 0.530 40 G N 1.180 109.902 108.800 -0.131 0.000 2.550 40 G HA2 0.573 4.532 3.960 -0.001 0.000 0.293 40 G HA3 0.573 4.532 3.960 -0.001 0.000 0.293 40 G C -3.244 171.588 174.900 -0.113 0.000 1.402 40 G CA -1.213 43.832 45.100 -0.091 0.000 0.784 40 G HN 0.037 nan 8.290 nan 0.000 0.482 41 P HA 0.379 nan 4.420 nan 0.000 0.272 41 P C -0.931 176.348 177.300 -0.036 0.000 1.223 41 P CA 0.138 63.160 63.100 -0.130 0.000 0.784 41 P CB 0.020 31.697 31.700 -0.039 0.000 0.923 42 Y N -1.662 118.608 120.300 -0.052 0.000 3.027 42 Y HA -0.173 4.376 4.550 -0.002 0.000 0.195 42 Y C -1.369 174.496 175.900 -0.058 0.000 1.381 42 Y CA -0.412 57.664 58.100 -0.039 0.000 1.015 42 Y CB -2.594 35.852 38.460 -0.023 0.000 1.329 42 Y HN 0.380 nan 8.280 nan 0.000 0.462 43 P HA 0.215 nan 4.420 nan 0.000 0.272 43 P C 0.450 177.777 177.300 0.046 0.000 1.223 43 P CA -0.143 62.877 63.100 -0.133 0.000 0.784 43 P CB 0.659 32.119 31.700 -0.401 0.000 0.923 44 C N -0.376 118.996 119.300 0.120 0.000 2.679 44 C HA 0.549 5.008 4.460 -0.001 0.000 0.417 44 C C 1.607 176.727 174.990 0.218 0.000 1.302 44 C CA 0.501 59.627 59.018 0.181 0.000 1.973 44 C CB -1.004 26.849 27.740 0.188 0.000 2.715 44 C HN 1.017 nan 8.230 nan 0.000 0.628 45 G N 1.970 110.856 108.800 0.143 0.000 2.162 45 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.260 45 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.260 45 G C -0.151 174.811 174.900 0.102 0.000 0.976 45 G CA 0.481 45.648 45.100 0.111 0.000 0.655 45 G HN 0.873 nan 8.290 nan 0.000 0.533 46 K N 0.683 121.151 120.400 0.113 0.000 2.221 46 K HA 0.424 4.744 4.320 -0.001 0.000 0.258 46 K C 0.690 177.336 176.600 0.077 0.000 0.944 46 K CA -0.584 55.755 56.287 0.087 0.000 0.823 46 K CB 1.397 33.945 32.500 0.080 0.000 1.113 46 K HN 0.498 nan 8.250 nan 0.000 0.431 47 Q N 0.877 120.712 119.800 0.058 0.000 2.432 47 Q HA 0.056 4.395 4.340 -0.001 0.000 0.264 47 Q C 0.621 176.660 176.000 0.065 0.000 1.035 47 Q CA 0.355 56.192 55.803 0.057 0.000 0.908 47 Q CB 0.426 29.188 28.738 0.040 0.000 1.280 47 Q HN 0.677 nan 8.270 nan 0.000 0.455 48 T N 0.000 114.606 114.554 0.087 0.000 0.000 48 T HA 0.000 4.349 4.350 -0.001 0.000 0.000 48 T CA 0.000 62.172 62.100 0.121 0.000 0.000 48 T CB 0.000 68.997 68.868 0.216 0.000 0.000 48 T HN 0.000 nan 8.240 nan 0.000 0.000