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 2cji_1_B DATA FIRST_RESID -1 DATA SEQUENCE KLcSLDNGDc DQFcHEEQNS VVcScARGYT LADNGKAcIP TGPYPCGKQT DATA SEQUENCE LE 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 0.000 176.602 176.600 0.003 0.000 0.988 -1 K CA 0.000 56.288 56.287 0.002 0.000 0.838 -1 K CB 0.000 32.501 32.500 0.002 0.000 1.064 0 L N -0.709 120.516 121.223 0.003 0.000 5.704 0 L HA -0.445 3.895 4.340 -0.000 0.000 0.053 0 L C 2.123 178.997 176.870 0.006 0.000 2.571 0 L CA 1.731 56.574 54.840 0.005 0.000 1.641 0 L CB -1.860 40.203 42.059 0.005 0.000 2.792 0 L HN 0.979 nan 8.230 nan 0.000 0.961 1 c N -0.160 118.445 118.600 0.008 0.000 2.419 1 c HA -0.091 4.478 4.570 -0.000 0.000 0.283 1 c C 2.687 176.782 174.090 0.009 0.000 1.373 1 c CA 1.185 57.521 56.329 0.011 0.000 1.781 1 c CB -1.105 41.414 42.510 0.016 0.000 1.886 1 c HN 0.642 nan 8.230 nan 0.000 0.520 2 S N 0.066 115.769 115.700 0.007 0.000 2.489 2 S HA 0.037 4.507 4.470 -0.000 0.000 0.228 2 S C 0.478 175.080 174.600 0.004 0.000 0.995 2 S CA 0.265 58.468 58.200 0.005 0.000 0.934 2 S CB -0.172 63.030 63.200 0.004 0.000 0.771 2 S HN 0.511 nan 8.310 nan 0.000 0.522 3 L N 2.996 124.221 121.223 0.004 0.000 2.288 3 L HA 0.372 4.711 4.340 -0.000 0.000 0.283 3 L C -0.272 176.599 176.870 0.002 0.000 1.072 3 L CA 0.034 54.875 54.840 0.002 0.000 0.862 3 L CB -0.441 41.619 42.059 0.002 0.000 1.245 3 L HN -0.005 nan 8.230 nan 0.000 0.432 4 D N 3.367 123.768 120.400 0.001 0.000 2.708 4 D HA -0.302 4.338 4.640 -0.000 0.000 0.236 4 D C 0.723 177.023 176.300 -0.001 0.000 1.146 4 D CA 1.365 55.364 54.000 -0.001 0.000 0.662 4 D CB -1.011 39.787 40.800 -0.003 0.000 1.059 4 D HN 0.916 nan 8.370 nan 0.000 0.428 5 N N -0.989 117.713 118.700 0.003 0.000 2.714 5 N HA -0.219 4.521 4.740 -0.000 0.000 0.250 5 N C 0.944 176.457 175.510 0.005 0.000 1.117 5 N CA 2.340 55.393 53.050 0.006 0.000 0.719 5 N CB -1.280 37.208 38.487 0.003 0.000 1.081 5 N HN 1.170 nan 8.380 nan 0.000 0.557 6 G N -0.194 108.608 108.800 0.004 0.000 2.203 6 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 6 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 6 G C 0.465 175.364 174.900 -0.001 0.000 1.012 6 G CA 1.077 46.179 45.100 0.003 0.000 0.749 6 G HN 0.981 nan 8.290 nan 0.000 0.512 7 D N -2.970 117.427 120.400 -0.005 0.000 3.028 7 D HA -0.204 4.436 4.640 -0.000 0.000 0.207 7 D C 0.895 177.185 176.300 -0.017 0.000 1.100 7 D CA 1.292 55.286 54.000 -0.010 0.000 0.995 7 D CB -1.739 39.056 40.800 -0.007 0.000 1.108 7 D HN 0.882 nan 8.370 nan 0.000 0.421 8 c N 0.441 119.031 118.600 -0.017 0.000 2.601 8 c HA 0.212 4.782 4.570 -0.000 0.000 0.409 8 c C 1.920 175.977 174.090 -0.055 0.000 1.293 8 c CA -0.685 55.626 56.329 -0.031 0.000 2.101 8 c CB 0.836 43.335 42.510 -0.018 0.000 2.639 8 c HN 0.221 nan 8.230 nan 0.000 0.592 9 D N -0.118 120.231 120.400 -0.086 0.000 2.149 9 D HA -0.036 4.604 4.640 -0.000 0.000 0.201 9 D C 1.578 177.776 176.300 -0.171 0.000 0.972 9 D CA 1.487 55.416 54.000 -0.119 0.000 0.835 9 D CB 0.297 41.010 40.800 -0.146 0.000 0.966 9 D HN 0.718 nan 8.370 nan 0.000 0.476 10 Q N -1.410 118.256 119.800 -0.223 0.000 3.016 10 Q HA 0.257 4.597 4.340 -0.000 0.000 0.209 10 Q C -0.426 175.480 176.000 -0.156 0.000 1.139 10 Q CA -0.709 54.894 55.803 -0.334 0.000 0.342 10 Q CB 0.259 28.569 28.738 -0.713 0.000 5.522 10 Q HN -0.030 nan 8.270 nan 0.000 0.305 11 F N 0.893 120.809 119.950 -0.057 0.000 2.471 11 F HA 0.306 4.834 4.527 0.000 0.000 0.353 11 F C 0.215 175.999 175.800 -0.027 0.000 1.113 11 F CA -1.185 56.794 58.000 -0.036 0.000 1.262 11 F CB 0.467 39.450 39.000 -0.027 0.000 1.146 11 F HN 0.226 nan 8.300 nan 0.000 0.578 12 c N 2.653 121.360 118.600 0.178 0.000 2.482 12 c HA 0.873 5.443 4.570 -0.000 0.000 0.317 12 c C -0.214 173.916 174.090 0.068 0.000 1.197 12 c CA -0.010 56.373 56.329 0.089 0.000 1.432 12 c CB -0.338 42.204 42.510 0.053 0.000 2.062 12 c HN 1.128 nan 8.230 nan 0.000 0.471 13 H N 2.350 121.449 119.070 0.049 0.000 2.768 13 H HA 0.806 5.362 4.556 -0.000 0.000 0.371 13 H C -1.168 174.172 175.328 0.020 0.000 1.151 13 H CA -0.450 55.615 56.048 0.028 0.000 1.165 13 H CB 1.054 30.831 29.762 0.025 0.000 1.722 13 H HN 0.850 nan 8.280 nan 0.000 0.543 14 E N 1.059 121.266 120.200 0.012 0.000 2.174 14 E HA 0.461 4.810 4.350 -0.000 0.000 0.282 14 E C -0.965 175.639 176.600 0.007 0.000 0.992 14 E CA -0.594 55.811 56.400 0.009 0.000 0.803 14 E CB 1.731 31.435 29.700 0.006 0.000 1.090 14 E HN 0.584 nan 8.360 nan 0.000 0.396 15 E N 2.063 122.268 120.200 0.008 0.000 2.220 15 E HA 0.346 4.696 4.350 -0.000 0.000 0.256 15 E C -0.556 176.048 176.600 0.005 0.000 0.881 15 E CA -0.190 56.214 56.400 0.006 0.000 0.766 15 E CB 1.411 31.116 29.700 0.008 0.000 1.187 15 E HN 0.680 nan 8.360 nan 0.000 0.419 16 Q N 0.587 120.390 119.800 0.004 0.000 2.443 16 Q HA -0.322 4.018 4.340 -0.000 0.000 0.362 16 Q C 0.726 176.728 176.000 0.003 0.000 1.423 16 Q CA 1.656 57.461 55.803 0.003 0.000 1.037 16 Q CB -3.095 25.645 28.738 0.003 0.000 1.208 16 Q HN 2.380 nan 8.270 nan 0.000 0.334 17 N N -2.166 116.536 118.700 0.003 0.000 2.701 17 N HA 0.028 4.768 4.740 -0.000 0.000 0.250 17 N C 0.340 175.853 175.510 0.004 0.000 1.046 17 N CA 2.019 55.071 53.050 0.003 0.000 0.733 17 N CB -1.597 36.891 38.487 0.002 0.000 0.973 17 N HN 2.413 nan 8.380 nan 0.000 0.541 18 S N -1.394 114.309 115.700 0.005 0.000 2.548 18 S HA 0.647 5.117 4.470 -0.000 0.000 0.276 18 S C -0.288 174.316 174.600 0.008 0.000 1.129 18 S CA -0.008 58.196 58.200 0.006 0.000 0.931 18 S CB 1.826 65.030 63.200 0.006 0.000 1.068 18 S HN 0.879 nan 8.310 nan 0.000 0.480 19 V N 4.509 124.428 119.914 0.008 0.000 2.555 19 V HA 0.362 4.482 4.120 -0.000 0.000 0.286 19 V C -0.238 175.864 176.094 0.014 0.000 1.044 19 V CA -0.065 62.242 62.300 0.011 0.000 1.026 19 V CB 1.290 33.119 31.823 0.010 0.000 0.981 19 V HN 0.665 nan 8.190 nan 0.000 0.480 20 V N 4.733 124.658 119.914 0.020 0.000 2.443 20 V HA 0.344 4.463 4.120 -0.000 0.000 0.293 20 V C -0.064 176.051 176.094 0.034 0.000 1.021 20 V CA -0.597 61.717 62.300 0.024 0.000 0.848 20 V CB 1.524 33.361 31.823 0.025 0.000 0.998 20 V HN 0.992 nan 8.190 nan 0.000 0.424 21 c N 3.871 122.487 118.600 0.028 0.000 2.398 21 c HA 0.887 5.457 4.570 -0.000 0.000 0.364 21 c C 0.845 174.960 174.090 0.041 0.000 1.219 21 c CA -0.304 56.043 56.329 0.029 0.000 2.312 21 c CB 0.876 43.386 42.510 -0.000 0.000 2.428 21 c HN 1.041 nan 8.230 nan 0.000 0.564 22 S N 0.143 115.877 115.700 0.056 0.000 2.705 22 S HA 0.840 5.310 4.470 -0.000 0.000 0.280 22 S C -1.181 173.360 174.600 -0.098 0.000 1.174 22 S CA -0.635 57.606 58.200 0.070 0.000 0.823 22 S CB 0.876 64.195 63.200 0.199 0.000 1.162 22 S HN 0.829 nan 8.310 nan 0.000 0.487 23 c N 0.707 119.237 118.600 -0.117 0.000 2.994 23 c HA 0.947 5.517 4.570 -0.000 0.000 0.304 23 c C 0.906 174.860 174.090 -0.227 0.000 1.273 23 c CA -0.471 55.628 56.329 -0.383 0.000 1.537 23 c CB 1.090 43.506 42.510 -0.157 0.000 2.001 23 c HN 1.253 nan 8.230 nan 0.000 0.471 24 A N 1.236 123.839 122.820 -0.363 0.000 2.429 24 A HA 0.459 4.779 4.320 -0.000 0.000 0.242 24 A C 0.434 178.147 177.584 0.214 0.000 1.088 24 A CA 0.022 52.110 52.037 0.085 0.000 0.784 24 A CB 0.149 19.191 19.000 0.070 0.000 1.038 24 A HN 0.914 nan 8.150 nan 0.000 0.501 25 R N -0.121 120.508 120.500 0.215 0.000 2.522 25 R HA 0.345 4.685 4.340 -0.000 0.000 0.284 25 R C 1.121 177.516 176.300 0.158 0.000 1.032 25 R CA 1.382 57.578 56.100 0.160 0.000 1.049 25 R CB -0.150 30.222 30.300 0.121 0.000 0.956 25 R HN 1.695 nan 8.270 nan 0.000 0.422 26 G N 2.422 111.276 108.800 0.090 0.000 2.176 26 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.232 26 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.232 26 G C -0.835 173.967 174.900 -0.163 0.000 0.986 26 G CA -0.065 45.016 45.100 -0.032 0.000 0.643 26 G HN 0.570 nan 8.290 nan 0.000 0.522 27 Y N 0.713 121.004 120.300 -0.016 0.000 2.524 27 Y HA 0.680 5.230 4.550 -0.000 0.000 0.344 27 Y C 0.712 176.597 175.900 -0.026 0.000 1.012 27 Y CA -0.080 58.001 58.100 -0.033 0.000 1.068 27 Y CB 2.225 40.646 38.460 -0.066 0.000 1.249 27 Y HN 0.306 nan 8.280 nan 0.000 0.468 28 T N -0.139 114.490 114.554 0.125 0.000 2.887 28 T HA 0.541 4.891 4.350 -0.000 0.000 0.288 28 T C -1.098 173.638 174.700 0.060 0.000 1.021 28 T CA -0.886 61.256 62.100 0.071 0.000 1.000 28 T CB 1.551 70.440 68.868 0.035 0.000 1.034 28 T HN 0.463 nan 8.240 nan 0.000 0.467 29 L N 3.038 124.283 121.223 0.036 0.000 2.410 29 L HA 0.605 4.945 4.340 -0.000 0.000 0.273 29 L C 0.759 177.638 176.870 0.015 0.000 1.144 29 L CA 0.122 54.972 54.840 0.017 0.000 0.863 29 L CB -0.336 41.731 42.059 0.013 0.000 1.140 29 L HN 1.044 nan 8.230 nan 0.000 0.463 30 A N 3.745 126.571 122.820 0.010 0.000 2.346 30 A HA 0.129 4.449 4.320 -0.000 0.000 0.255 30 A C 1.006 178.593 177.584 0.005 0.000 1.113 30 A CA 0.165 52.207 52.037 0.008 0.000 0.798 30 A CB 0.001 19.004 19.000 0.005 0.000 1.073 30 A HN 0.858 nan 8.150 nan 0.000 0.502 31 D N 0.215 120.618 120.400 0.004 0.000 2.182 31 D HA -0.165 4.475 4.640 -0.000 0.000 0.201 31 D C 1.426 177.727 176.300 0.002 0.000 0.986 31 D CA 1.887 55.888 54.000 0.003 0.000 0.847 31 D CB -0.296 40.505 40.800 0.002 0.000 0.942 31 D HN 0.725 nan 8.370 nan 0.000 0.467 32 N N 0.135 118.836 118.700 0.000 0.000 2.571 32 N HA -0.022 4.718 4.740 -0.000 0.000 0.189 32 N C 1.359 176.869 175.510 -0.001 0.000 1.154 32 N CA 1.079 54.129 53.050 -0.001 0.000 0.907 32 N CB -0.420 38.065 38.487 -0.003 0.000 0.977 32 N HN 0.161 nan 8.380 nan 0.000 0.449 33 G N -0.348 108.452 108.800 -0.000 0.000 2.168 33 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.257 33 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.257 33 G C 0.719 175.616 174.900 -0.004 0.000 0.997 33 G CA 0.976 46.077 45.100 0.001 0.000 0.708 33 G HN 0.556 nan 8.290 nan 0.000 0.520 34 K N -0.865 119.528 120.400 -0.011 0.000 2.485 34 K HA 0.552 4.872 4.320 -0.000 0.000 0.200 34 K C 1.405 177.983 176.600 -0.036 0.000 1.344 34 K CA 0.416 56.691 56.287 -0.020 0.000 0.948 34 K CB 0.535 33.025 32.500 -0.017 0.000 1.454 34 K HN 0.524 nan 8.250 nan 0.000 0.502 35 A N 1.013 123.816 122.820 -0.028 0.000 2.304 35 A HA 0.404 4.724 4.320 -0.000 0.000 0.271 35 A C -0.379 177.185 177.584 -0.033 0.000 1.091 35 A CA -0.292 51.724 52.037 -0.035 0.000 0.812 35 A CB 0.389 19.379 19.000 -0.018 0.000 1.056 35 A HN 0.383 nan 8.150 nan 0.000 0.489 36 c N 2.492 121.065 118.600 -0.045 0.000 2.298 36 c HA 0.533 5.103 4.570 -0.000 0.000 0.323 36 c C -0.260 173.921 174.090 0.152 0.000 1.284 36 c CA -0.634 55.691 56.329 -0.007 0.000 1.577 36 c CB -0.369 42.013 42.510 -0.214 0.000 2.249 36 c HN 0.570 nan 8.230 nan 0.000 0.497 37 I N 5.066 125.740 120.570 0.173 0.000 2.336 37 I HA 0.347 4.517 4.170 -0.000 0.000 0.292 37 I C -2.236 173.930 176.117 0.082 0.000 0.991 37 I CA -3.182 58.198 61.300 0.134 0.000 1.227 37 I CB 0.924 38.951 38.000 0.045 0.000 1.366 37 I HN 0.255 nan 8.210 nan 0.000 0.466 38 P HA 0.085 nan 4.420 nan 0.000 0.268 38 P C 1.051 178.220 177.300 -0.217 0.000 1.204 38 P CA 0.098 62.957 63.100 -0.401 0.000 0.768 38 P CB 0.514 31.999 31.700 -0.358 0.000 0.842 39 T N 0.160 114.582 114.554 -0.219 0.000 3.043 39 T HA 0.260 4.610 4.350 -0.000 0.000 0.263 39 T C 0.848 175.484 174.700 -0.107 0.000 1.094 39 T CA 0.685 62.715 62.100 -0.118 0.000 1.127 39 T CB -0.301 68.518 68.868 -0.081 0.000 0.905 39 T HN 0.487 nan 8.240 nan 0.000 0.490 40 G N 0.946 109.662 108.800 -0.138 0.000 2.663 40 G HA2 0.605 4.565 3.960 -0.000 0.000 0.299 40 G HA3 0.605 4.565 3.960 -0.000 0.000 0.299 40 G C -3.148 171.672 174.900 -0.133 0.000 1.372 40 G CA -1.369 43.669 45.100 -0.104 0.000 0.781 40 G HN 0.068 nan 8.290 nan 0.000 0.491 41 P HA 0.309 nan 4.420 nan 0.000 0.270 41 P C -0.973 176.239 177.300 -0.146 0.000 1.223 41 P CA 0.214 63.187 63.100 -0.210 0.000 0.785 41 P CB -0.004 31.616 31.700 -0.132 0.000 0.923 42 Y N -1.891 118.378 120.300 -0.051 0.000 3.078 42 Y HA -0.171 4.379 4.550 0.000 0.000 0.202 42 Y C -1.380 174.484 175.900 -0.060 0.000 1.322 42 Y CA -0.428 57.647 58.100 -0.040 0.000 1.118 42 Y CB -2.732 35.714 38.460 -0.024 0.000 1.343 42 Y HN 0.378 nan 8.280 nan 0.000 0.499 43 P HA 0.266 nan 4.420 nan 0.000 0.272 43 P C 0.450 177.767 177.300 0.027 0.000 1.223 43 P CA -0.185 62.831 63.100 -0.139 0.000 0.784 43 P CB 0.752 32.200 31.700 -0.420 0.000 0.923 44 C N -0.488 118.864 119.300 0.087 0.000 2.679 44 C HA 0.551 5.011 4.460 -0.000 0.000 0.417 44 C C 1.616 176.733 174.990 0.212 0.000 1.302 44 C CA 0.614 59.727 59.018 0.159 0.000 1.973 44 C CB -0.990 26.851 27.740 0.168 0.000 2.715 44 C HN 1.019 nan 8.230 nan 0.000 0.628 45 G N 1.994 110.878 108.800 0.140 0.000 2.176 45 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.253 45 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.253 45 G C -0.138 174.821 174.900 0.097 0.000 0.979 45 G CA 0.397 45.563 45.100 0.109 0.000 0.641 45 G HN 0.841 nan 8.290 nan 0.000 0.530 46 K N 1.366 121.833 120.400 0.112 0.000 2.235 46 K HA 0.416 4.736 4.320 -0.000 0.000 0.266 46 K C 0.672 177.320 176.600 0.080 0.000 0.980 46 K CA -0.485 55.855 56.287 0.088 0.000 0.849 46 K CB 1.307 33.859 32.500 0.086 0.000 1.098 46 K HN 0.550 nan 8.250 nan 0.000 0.445 47 Q N 1.022 120.859 119.800 0.061 0.000 2.386 47 Q HA 0.022 4.361 4.340 -0.000 0.000 0.282 47 Q C 0.278 176.322 176.000 0.073 0.000 1.050 47 Q CA 0.499 56.338 55.803 0.059 0.000 0.918 47 Q CB 0.203 28.966 28.738 0.042 0.000 1.266 47 Q HN 0.581 nan 8.270 nan 0.000 0.423 48 T N -0.789 113.821 114.554 0.094 0.000 2.856 48 T HA 0.422 4.772 4.350 -0.000 0.000 0.292 48 T C 0.639 175.391 174.700 0.086 0.000 0.980 48 T CA -0.684 61.495 62.100 0.133 0.000 1.091 48 T CB 0.526 69.520 68.868 0.209 0.000 0.936 48 T HN 0.547 nan 8.240 nan 0.000 0.503 49 L N 0.235 121.499 121.223 0.067 0.000 2.701 49 L HA 0.468 4.808 4.340 -0.000 0.000 0.238 49 L C 0.934 177.832 176.870 0.046 0.000 1.106 49 L CA -0.147 54.718 54.840 0.041 0.000 0.898 49 L CB 0.048 42.116 42.059 0.015 0.000 1.188 49 L HN 0.691 nan 8.230 nan 0.000 0.508 50 E N 0.000 120.244 120.200 0.074 0.000 2.725 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 50 E CA 0.000 56.450 56.400 0.083 0.000 0.976 50 E CB 0.000 29.724 29.700 0.039 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440