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 3i56_1_U DATA FIRST_RESID 4 DATA SEQUENCE RECDYCGTDI EPGTGTMFVH KDGATTHFCS SKCENNADLG REARNLEWTD DATA SEQUENCE TAR 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.277 176.300 -0.038 0.000 0.893 4 R CA 0.000 56.061 56.100 -0.065 0.000 0.921 4 R CB 0.000 30.227 30.300 -0.121 0.000 0.687 5 E N 0.697 120.865 120.200 -0.053 0.000 2.227 5 E HA 0.284 4.634 4.350 -0.000 0.000 0.268 5 E C -1.037 175.559 176.600 -0.006 0.000 0.907 5 E CA -0.648 55.741 56.400 -0.019 0.000 0.786 5 E CB 2.022 31.707 29.700 -0.025 0.000 1.191 5 E HN 0.513 nan 8.360 nan 0.000 0.411 6 C N 4.025 123.349 119.300 0.039 0.000 2.627 6 C HA 0.127 4.587 4.460 -0.000 0.000 0.404 6 C C 0.616 175.628 174.990 0.037 0.000 1.340 6 C CA -0.465 58.597 59.018 0.074 0.000 1.758 6 C CB -0.724 27.105 27.740 0.148 0.000 2.501 6 C HN 0.691 nan 8.230 nan 0.000 0.588 7 D N 3.318 123.714 120.400 -0.008 0.000 2.348 7 D HA 0.029 4.669 4.640 -0.000 0.000 0.248 7 D C 0.430 176.733 176.300 0.006 0.000 1.142 7 D CA 0.909 54.884 54.000 -0.041 0.000 0.904 7 D CB 0.002 40.755 40.800 -0.077 0.000 0.901 7 D HN 0.871 nan 8.370 nan 0.000 0.523 8 Y N -0.467 119.789 120.300 -0.073 0.000 3.224 8 Y HA -0.019 4.531 4.550 -0.000 0.000 0.184 8 Y C 2.242 178.133 175.900 -0.016 0.000 0.891 8 Y CA 0.325 58.426 58.100 0.001 0.000 1.736 8 Y CB -0.363 38.197 38.460 0.167 0.000 1.411 8 Y HN 0.121 nan 8.280 nan 0.000 0.402 9 C N 0.133 119.526 119.300 0.156 0.000 2.467 9 C HA 0.501 4.961 4.460 -0.000 0.000 0.279 9 C C 1.972 176.939 174.990 -0.038 0.000 1.347 9 C CA 0.857 59.866 59.018 -0.016 0.000 1.748 9 C CB -0.366 27.459 27.740 0.142 0.000 1.977 9 C HN 1.090 nan 8.230 nan 0.000 0.501 10 G N 0.628 109.440 108.800 0.019 0.000 2.179 10 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.220 10 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.220 10 G C 0.195 175.111 174.900 0.026 0.000 0.990 10 G CA 0.733 45.832 45.100 -0.000 0.000 0.646 10 G HN 1.145 nan 8.290 nan 0.000 0.517 11 T N -0.700 113.892 114.554 0.064 0.000 2.788 11 T HA 0.512 4.862 4.350 -0.000 0.000 0.287 11 T C -0.230 174.506 174.700 0.060 0.000 1.007 11 T CA -0.107 62.034 62.100 0.069 0.000 1.005 11 T CB 1.550 70.479 68.868 0.102 0.000 1.012 11 T HN 0.065 nan 8.240 nan 0.000 0.530 12 D N 1.280 121.710 120.400 0.050 0.000 2.343 12 D HA 0.242 4.882 4.640 -0.000 0.000 0.255 12 D C 0.264 176.596 176.300 0.053 0.000 1.187 12 D CA -0.092 53.932 54.000 0.039 0.000 0.875 12 D CB 0.632 41.449 40.800 0.027 0.000 1.136 12 D HN 0.501 nan 8.370 nan 0.000 0.469 13 I N 2.035 122.637 120.570 0.054 0.000 2.436 13 I HA -0.053 4.117 4.170 -0.000 0.000 0.289 13 I C 1.002 177.151 176.117 0.053 0.000 1.083 13 I CA -0.351 60.991 61.300 0.069 0.000 1.372 13 I CB 0.256 38.305 38.000 0.082 0.000 1.408 13 I HN 0.204 nan 8.210 nan 0.000 0.516 14 E N 10.858 131.091 120.200 0.055 0.000 2.493 14 E HA 0.057 4.407 4.350 -0.000 0.000 0.255 14 E C -2.161 174.465 176.600 0.043 0.000 0.999 14 E CA -1.419 55.007 56.400 0.043 0.000 0.934 14 E CB 0.348 30.073 29.700 0.042 0.000 0.940 14 E HN 0.233 nan 8.360 nan 0.000 0.473 15 P HA 0.060 nan 4.420 nan 0.000 0.261 15 P C 0.387 177.708 177.300 0.036 0.000 1.183 15 P CA 0.970 64.090 63.100 0.034 0.000 0.761 15 P CB 0.628 32.343 31.700 0.025 0.000 0.785 16 G N 1.564 110.389 108.800 0.042 0.000 2.130 16 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.216 16 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.216 16 G C -0.032 174.894 174.900 0.043 0.000 0.999 16 G CA 0.009 45.133 45.100 0.039 0.000 0.686 16 G HN 0.704 nan 8.290 nan 0.000 0.515 17 T N -1.049 113.538 114.554 0.055 0.000 2.841 17 T HA 0.933 5.283 4.350 -0.000 0.000 0.296 17 T C 0.483 175.234 174.700 0.085 0.000 1.166 17 T CA 0.635 62.772 62.100 0.061 0.000 1.007 17 T CB 1.994 70.897 68.868 0.057 0.000 1.253 17 T HN 2.156 nan 8.240 nan 0.000 0.511 18 G N 0.791 109.645 108.800 0.090 0.000 2.707 18 G HA2 0.150 4.110 3.960 -0.000 0.000 0.686 18 G HA3 0.150 4.110 3.960 -0.000 0.000 0.686 18 G C -0.723 174.251 174.900 0.123 0.000 1.315 18 G CA -0.549 44.626 45.100 0.126 0.000 0.832 18 G HN 0.913 nan 8.290 nan 0.000 0.573 19 T N 1.012 115.663 114.554 0.162 0.000 2.893 19 T HA 0.703 5.053 4.350 -0.000 0.000 0.291 19 T C 0.116 174.927 174.700 0.186 0.000 1.028 19 T CA -0.500 61.687 62.100 0.146 0.000 0.995 19 T CB 1.838 70.774 68.868 0.114 0.000 1.051 19 T HN 0.808 nan 8.240 nan 0.000 0.470 20 M N 3.666 123.320 119.600 0.090 0.000 2.078 20 M HA 0.496 4.976 4.480 -0.000 0.000 0.320 20 M C -1.731 174.630 176.300 0.102 0.000 0.969 20 M CA -0.847 54.423 55.300 -0.051 0.000 0.929 20 M CB 0.590 33.004 32.600 -0.310 0.000 1.504 20 M HN 0.642 nan 8.290 nan 0.000 0.419 21 F N 5.705 125.684 119.950 0.049 0.000 2.410 21 F HA 0.525 5.052 4.527 -0.000 0.000 0.348 21 F C -1.112 174.694 175.800 0.010 0.000 1.106 21 F CA -0.448 57.580 58.000 0.047 0.000 1.163 21 F CB 0.930 40.022 39.000 0.153 0.000 1.129 21 F HN 0.266 nan 8.300 nan 0.000 0.516 22 V N 6.716 126.214 119.914 -0.693 0.000 2.370 22 V HA 0.270 4.390 4.120 -0.000 0.000 0.283 22 V C 0.318 175.842 176.094 -0.951 0.000 1.023 22 V CA -0.800 61.176 62.300 -0.539 0.000 0.857 22 V CB 0.875 32.532 31.823 -0.277 0.000 0.985 22 V HN 0.734 nan 8.190 nan 0.000 0.443 23 H N 2.692 121.377 119.070 -0.641 0.000 2.534 23 H HA 0.201 4.757 4.556 -0.000 0.000 0.364 23 H C 0.964 176.153 175.328 -0.231 0.000 1.328 23 H CA -0.308 55.480 56.048 -0.433 0.000 1.415 23 H CB 1.618 31.286 29.762 -0.156 0.000 1.573 23 H HN 0.548 nan 8.280 nan 0.000 0.601 24 K N 0.398 120.816 120.400 0.030 0.000 2.026 24 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 24 K C 1.419 178.025 176.600 0.010 0.000 1.048 24 K CA 2.085 58.382 56.287 0.016 0.000 0.929 24 K CB -0.130 32.398 32.500 0.047 0.000 0.713 24 K HN 0.629 nan 8.250 nan 0.000 0.439 25 D N -1.747 118.667 120.400 0.024 0.000 2.219 25 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 25 D C 1.280 177.571 176.300 -0.014 0.000 0.970 25 D CA 1.512 55.513 54.000 0.002 0.000 0.851 25 D CB 0.056 40.853 40.800 -0.004 0.000 0.943 25 D HN 0.486 nan 8.370 nan 0.000 0.488 26 G N -0.547 108.242 108.800 -0.018 0.000 2.485 26 G HA2 0.027 3.987 3.960 -0.000 0.000 0.181 26 G HA3 0.027 3.987 3.960 -0.000 0.000 0.181 26 G C 0.442 175.320 174.900 -0.037 0.000 0.999 26 G CA 0.154 45.236 45.100 -0.031 0.000 0.721 26 G HN 0.699 nan 8.290 nan 0.000 0.486 27 A N 0.613 123.400 122.820 -0.054 0.000 2.540 27 A HA 0.556 4.876 4.320 -0.000 0.000 0.239 27 A C 0.531 178.107 177.584 -0.014 0.000 1.061 27 A CA 1.581 53.555 52.037 -0.104 0.000 0.758 27 A CB 0.218 19.034 19.000 -0.306 0.000 0.991 27 A HN 0.659 nan 8.150 nan 0.000 0.502 28 T N 2.261 116.812 114.554 -0.005 0.000 2.797 28 T HA 0.576 4.926 4.350 -0.000 0.000 0.279 28 T C -0.369 174.372 174.700 0.068 0.000 0.991 28 T CA -0.068 62.051 62.100 0.031 0.000 0.979 28 T CB 1.074 69.948 68.868 0.010 0.000 0.943 28 T HN 0.627 nan 8.240 nan 0.000 0.444 29 T N 3.688 118.294 114.554 0.087 0.000 2.864 29 T HA 0.336 4.686 4.350 -0.000 0.000 0.299 29 T C -0.622 173.985 174.700 -0.155 0.000 1.011 29 T CA -0.677 61.431 62.100 0.013 0.000 0.975 29 T CB 0.316 69.273 68.868 0.149 0.000 0.962 29 T HN 0.504 nan 8.240 nan 0.000 0.448 30 H N 1.650 120.625 119.070 -0.159 0.000 2.582 30 H HA 0.574 5.130 4.556 -0.000 0.000 0.345 30 H C -0.672 174.517 175.328 -0.232 0.000 1.104 30 H CA -0.022 55.977 56.048 -0.082 0.000 1.390 30 H CB 0.538 30.290 29.762 -0.017 0.000 1.461 30 H HN 0.496 nan 8.280 nan 0.000 0.551 31 F N 0.387 120.453 119.950 0.193 0.000 2.551 31 F HA 0.182 4.709 4.527 -0.000 0.000 0.316 31 F C 0.951 176.825 175.800 0.123 0.000 1.089 31 F CA -0.840 57.242 58.000 0.136 0.000 0.915 31 F CB 1.405 40.441 39.000 0.061 0.000 1.186 31 F HN 0.719 nan 8.300 nan 0.000 0.456 32 C N -0.977 118.525 119.300 0.336 0.000 2.504 32 C HA 0.395 4.855 4.460 -0.000 0.000 0.279 32 C C 0.800 175.891 174.990 0.169 0.000 1.358 32 C CA 0.493 59.642 59.018 0.218 0.000 1.747 32 C CB -1.178 26.678 27.740 0.193 0.000 2.037 32 C HN 0.724 nan 8.230 nan 0.000 0.503 33 S N 0.032 115.832 115.700 0.167 0.000 2.688 33 S HA 0.513 4.983 4.470 -0.000 0.000 0.275 33 S C 0.453 175.045 174.600 -0.014 0.000 1.175 33 S CA 0.393 58.637 58.200 0.073 0.000 0.818 33 S CB 1.034 64.274 63.200 0.066 0.000 1.157 33 S HN 0.737 nan 8.310 nan 0.000 0.482 34 S N 0.372 116.032 115.700 -0.067 0.000 2.436 34 S HA -0.025 4.445 4.470 -0.000 0.000 0.228 34 S C 1.631 176.133 174.600 -0.163 0.000 1.014 34 S CA 0.874 58.984 58.200 -0.149 0.000 0.950 34 S CB -0.633 62.497 63.200 -0.117 0.000 0.784 34 S HN 0.744 nan 8.310 nan 0.000 0.504 35 K N 0.609 120.953 120.400 -0.093 0.000 2.063 35 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 35 K C 1.994 178.580 176.600 -0.024 0.000 1.048 35 K CA 1.761 58.002 56.287 -0.077 0.000 0.928 35 K CB -0.529 31.914 32.500 -0.094 0.000 0.713 35 K HN 0.505 nan 8.250 nan 0.000 0.442 36 C N 1.102 120.410 119.300 0.014 0.000 2.476 36 C HA -0.014 4.446 4.460 -0.000 0.000 0.278 36 C C 2.316 176.986 174.990 -0.533 0.000 1.274 36 C CA 0.596 59.578 59.018 -0.061 0.000 1.713 36 C CB -0.701 27.187 27.740 0.246 0.000 2.039 36 C HN 0.569 nan 8.230 nan 0.000 0.484 37 E N 1.090 120.861 120.200 -0.715 0.000 2.070 37 E HA -0.206 4.144 4.350 -0.000 0.000 0.197 37 E C 1.763 177.996 176.600 -0.611 0.000 1.004 37 E CA 1.175 56.912 56.400 -1.104 0.000 0.805 37 E CB -0.313 28.813 29.700 -0.956 0.000 0.744 37 E HN 0.639 nan 8.360 nan 0.000 0.451 38 N N 0.721 119.191 118.700 -0.382 0.000 2.270 38 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 38 N C 1.373 176.791 175.510 -0.153 0.000 1.016 38 N CA 0.820 53.730 53.050 -0.234 0.000 0.870 38 N CB -0.233 38.156 38.487 -0.164 0.000 0.979 38 N HN 0.165 nan 8.380 nan 0.000 0.431 39 N N 0.775 119.395 118.700 -0.134 0.000 2.270 39 N HA 0.021 4.761 4.740 -0.000 0.000 0.181 39 N C 1.689 177.205 175.510 0.010 0.000 1.016 39 N CA 0.890 53.954 53.050 0.024 0.000 0.870 39 N CB 0.002 38.640 38.487 0.251 0.000 0.979 39 N HN 0.189 nan 8.380 nan 0.000 0.431 40 A N 0.373 123.058 122.820 -0.225 0.000 1.929 40 A HA -0.091 4.229 4.320 -0.000 0.000 0.216 40 A C 1.687 179.265 177.584 -0.009 0.000 1.176 40 A CA 1.180 53.183 52.037 -0.055 0.000 0.628 40 A CB -0.212 18.719 19.000 -0.116 0.000 0.816 40 A HN 0.187 nan 8.150 nan 0.000 0.444 41 D N -0.211 120.119 120.400 -0.116 0.000 2.310 41 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 41 D C 1.386 177.663 176.300 -0.039 0.000 0.965 41 D CA 0.722 54.660 54.000 -0.104 0.000 0.879 41 D CB 0.041 40.737 40.800 -0.174 0.000 0.921 41 D HN 0.413 nan 8.370 nan 0.000 0.510 42 L N -0.361 120.856 121.223 -0.010 0.000 2.591 42 L HA 0.123 4.463 4.340 -0.000 0.000 0.228 42 L C 1.523 178.423 176.870 0.049 0.000 1.133 42 L CA 0.234 55.086 54.840 0.020 0.000 0.880 42 L CB 0.113 42.191 42.059 0.032 0.000 1.033 42 L HN 0.055 nan 8.230 nan 0.000 0.450 43 G N 0.746 109.587 108.800 0.068 0.000 2.162 43 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.260 43 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.260 43 G C 0.331 175.298 174.900 0.111 0.000 0.976 43 G CA -0.127 45.026 45.100 0.088 0.000 0.655 43 G HN 0.371 nan 8.290 nan 0.000 0.533 44 R N 0.777 121.363 120.500 0.145 0.000 2.438 44 R HA 0.460 4.800 4.340 -0.000 0.000 0.287 44 R C 0.090 176.507 176.300 0.195 0.000 1.077 44 R CA -0.082 56.113 56.100 0.158 0.000 1.034 44 R CB 0.650 31.065 30.300 0.191 0.000 0.993 44 R HN 0.496 nan 8.270 nan 0.000 0.459 45 E N 1.478 121.722 120.200 0.072 0.000 2.197 45 E HA 0.173 4.523 4.350 -0.000 0.000 0.281 45 E C 0.420 176.907 176.600 -0.189 0.000 0.995 45 E CA -0.380 56.001 56.400 -0.031 0.000 0.808 45 E CB 1.660 31.338 29.700 -0.035 0.000 1.093 45 E HN 0.695 nan 8.360 nan 0.000 0.394 46 A N 4.156 126.688 122.820 -0.481 0.000 2.042 46 A HA -0.277 4.043 4.320 -0.000 0.000 0.222 46 A C 1.866 179.213 177.584 -0.395 0.000 1.167 46 A CA 1.473 53.122 52.037 -0.647 0.000 0.649 46 A CB -0.352 18.102 19.000 -0.911 0.000 0.809 46 A HN 0.601 nan 8.150 nan 0.000 0.457 47 R N -0.282 120.060 120.500 -0.263 0.000 2.096 47 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 47 R C 1.301 177.512 176.300 -0.149 0.000 1.127 47 R CA 1.378 57.370 56.100 -0.181 0.000 0.968 47 R CB -0.446 29.779 30.300 -0.124 0.000 0.861 47 R HN 0.577 nan 8.270 nan 0.000 0.440 48 N N 0.781 119.403 118.700 -0.130 0.000 2.409 48 N HA -0.010 4.730 4.740 -0.000 0.000 0.179 48 N C 0.539 175.996 175.510 -0.088 0.000 1.032 48 N CA 0.640 53.641 53.050 -0.082 0.000 0.898 48 N CB 0.153 38.615 38.487 -0.041 0.000 0.971 48 N HN 0.165 nan 8.380 nan 0.000 0.441 49 L N 1.579 122.700 121.223 -0.171 0.000 2.276 49 L HA 0.199 4.539 4.340 -0.000 0.000 0.286 49 L C 1.289 177.986 176.870 -0.289 0.000 1.061 49 L CA -0.273 54.438 54.840 -0.214 0.000 0.807 49 L CB 1.254 43.094 42.059 -0.364 0.000 1.177 49 L HN -0.036 nan 8.230 nan 0.000 0.429 50 E N 3.578 123.718 120.200 -0.100 0.000 2.268 50 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 50 E C 1.482 178.085 176.600 0.005 0.000 0.995 50 E CA 1.209 57.589 56.400 -0.033 0.000 0.836 50 E CB 0.082 29.815 29.700 0.056 0.000 0.763 50 E HN 0.795 nan 8.360 nan 0.000 0.491 51 W N 1.208 122.521 121.300 0.022 0.000 2.678 51 W HA 0.110 4.770 4.660 -0.000 0.000 0.256 51 W C 0.221 176.758 176.519 0.029 0.000 1.280 51 W CA 0.121 57.482 57.345 0.027 0.000 1.345 51 W CB -0.880 28.602 29.460 0.036 0.000 1.118 51 W HN -0.288 nan 8.180 nan 0.000 0.629 52 T N 3.094 117.360 114.554 -0.480 0.000 2.901 52 T HA -0.030 4.320 4.350 -0.000 0.000 0.301 52 T C 0.542 175.128 174.700 -0.191 0.000 1.012 52 T CA 0.195 62.013 62.100 -0.470 0.000 1.135 52 T CB 1.273 69.691 68.868 -0.749 0.000 0.936 52 T HN -0.120 nan 8.240 nan 0.000 0.539 53 D N 1.848 122.185 120.400 -0.106 0.000 2.264 53 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 53 D C 2.056 178.305 176.300 -0.085 0.000 0.966 53 D CA 1.043 55.009 54.000 -0.057 0.000 0.864 53 D CB -0.036 40.755 40.800 -0.015 0.000 0.933 53 D HN 0.525 nan 8.370 nan 0.000 0.499 54 T N -0.136 114.335 114.554 -0.137 0.000 2.777 54 T HA -0.082 4.268 4.350 -0.000 0.000 0.266 54 T C 1.995 176.621 174.700 -0.124 0.000 1.040 54 T CA 1.316 63.334 62.100 -0.137 0.000 1.141 54 T CB -0.232 68.521 68.868 -0.191 0.000 0.868 54 T HN 0.174 nan 8.240 nan 0.000 0.444 55 A N 2.630 125.360 122.820 -0.150 0.000 1.841 55 A HA -0.006 4.314 4.320 -0.000 0.000 0.214 55 A C 1.596 179.135 177.584 -0.076 0.000 1.195 55 A CA 0.856 52.822 52.037 -0.119 0.000 0.611 55 A CB -0.427 18.486 19.000 -0.144 0.000 0.835 55 A HN 0.666 nan 8.150 nan 0.000 0.443 56 R N 0.000 120.462 120.500 -0.064 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.080 56.100 -0.033 0.000 0.000 56 R CB 0.000 30.293 30.300 -0.012 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000