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 3ccs_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 0.000 176.272 176.300 -0.047 0.000 0.893 4 R CA 0.000 56.066 56.100 -0.057 0.000 0.921 4 R CB 0.000 30.240 30.300 -0.101 0.000 0.687 5 E N 2.783 122.959 120.200 -0.040 0.000 2.343 5 E HA 0.261 4.611 4.350 -0.000 0.000 0.269 5 E C -0.745 175.844 176.600 -0.018 0.000 1.047 5 E CA -0.534 55.853 56.400 -0.021 0.000 0.874 5 E CB 0.929 30.620 29.700 -0.016 0.000 1.033 5 E HN 0.505 nan 8.360 nan 0.000 0.409 6 C N 4.011 123.318 119.300 0.011 0.000 2.452 6 C HA 0.091 4.551 4.460 -0.000 0.000 0.379 6 C C 0.991 176.001 174.990 0.033 0.000 1.275 6 C CA -0.536 58.504 59.018 0.035 0.000 2.056 6 C CB 0.012 27.800 27.740 0.080 0.000 2.506 6 C HN 0.850 nan 8.230 nan 0.000 0.560 7 D N 0.166 120.579 120.400 0.021 0.000 2.265 7 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 7 D C 1.169 177.521 176.300 0.087 0.000 0.977 7 D CA 1.584 55.595 54.000 0.018 0.000 0.871 7 D CB 0.031 40.812 40.800 -0.032 0.000 0.925 7 D HN 0.764 nan 8.370 nan 0.000 0.485 8 Y N 0.229 120.495 120.300 -0.058 0.000 2.435 8 Y HA 0.007 4.557 4.550 -0.000 0.000 0.251 8 Y C 2.389 178.280 175.900 -0.016 0.000 1.077 8 Y CA 0.579 58.679 58.100 -0.001 0.000 1.243 8 Y CB -0.801 37.724 38.460 0.108 0.000 1.107 8 Y HN 0.183 nan 8.280 nan 0.000 0.496 9 C N -0.037 119.301 119.300 0.063 0.000 2.440 9 C HA 0.299 4.759 4.460 -0.000 0.000 0.278 9 C C 2.010 176.963 174.990 -0.061 0.000 1.295 9 C CA 0.660 59.628 59.018 -0.084 0.000 1.738 9 C CB -1.051 26.729 27.740 0.066 0.000 1.987 9 C HN 1.040 nan 8.230 nan 0.000 0.492 10 G N 0.896 109.698 108.800 0.004 0.000 2.132 10 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.234 10 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.234 10 G C 0.047 174.952 174.900 0.009 0.000 0.989 10 G CA 0.632 45.729 45.100 -0.006 0.000 0.676 10 G HN 1.256 nan 8.290 nan 0.000 0.522 11 T N -1.018 113.558 114.554 0.037 0.000 2.907 11 T HA 0.469 4.819 4.350 -0.000 0.000 0.298 11 T C -0.048 174.673 174.700 0.035 0.000 1.017 11 T CA -0.320 61.805 62.100 0.043 0.000 1.118 11 T CB 1.643 70.554 68.868 0.072 0.000 0.948 11 T HN 0.081 nan 8.240 nan 0.000 0.531 12 D N 2.898 123.312 120.400 0.024 0.000 2.380 12 D HA 0.101 4.741 4.640 -0.000 0.000 0.270 12 D C 0.736 177.049 176.300 0.022 0.000 1.363 12 D CA 0.080 54.089 54.000 0.015 0.000 1.057 12 D CB -0.146 40.660 40.800 0.010 0.000 1.096 12 D HN 0.609 nan 8.370 nan 0.000 0.524 13 I N 1.562 122.146 120.570 0.022 0.000 2.993 13 I HA -0.214 3.956 4.170 -0.000 0.000 0.301 13 I C 0.793 176.924 176.117 0.023 0.000 1.229 13 I CA 0.385 61.703 61.300 0.030 0.000 1.435 13 I CB 0.625 38.639 38.000 0.025 0.000 1.328 13 I HN 0.164 nan 8.210 nan 0.000 0.584 14 E N 9.559 129.779 120.200 0.033 0.000 2.001 14 E HA 0.320 4.670 4.350 -0.000 0.000 0.279 14 E C -2.300 174.315 176.600 0.026 0.000 1.045 14 E CA -2.476 53.941 56.400 0.028 0.000 0.833 14 E CB 0.505 30.224 29.700 0.033 0.000 1.077 14 E HN 0.172 nan 8.360 nan 0.000 0.397 15 P HA 0.087 nan 4.420 nan 0.000 0.262 15 P C 0.442 177.755 177.300 0.021 0.000 1.182 15 P CA 0.839 63.947 63.100 0.015 0.000 0.761 15 P CB 0.754 32.458 31.700 0.006 0.000 0.795 16 G N 1.383 110.199 108.800 0.027 0.000 2.131 16 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.201 16 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.201 16 G C -0.117 174.805 174.900 0.037 0.000 1.000 16 G CA -0.147 44.971 45.100 0.029 0.000 0.680 16 G HN 0.736 nan 8.290 nan 0.000 0.514 17 T N -0.630 113.952 114.554 0.046 0.000 3.172 17 T HA 0.802 5.152 4.350 -0.000 0.000 0.320 17 T C 0.151 174.900 174.700 0.080 0.000 1.085 17 T CA 0.495 62.629 62.100 0.057 0.000 1.052 17 T CB 1.865 70.764 68.868 0.053 0.000 1.107 17 T HN 2.034 nan 8.240 nan 0.000 0.458 18 G N 1.519 110.378 108.800 0.097 0.000 2.347 18 G HA2 0.421 4.381 3.960 -0.000 0.000 0.321 18 G HA3 0.421 4.381 3.960 -0.000 0.000 0.321 18 G C -1.391 173.601 174.900 0.153 0.000 1.412 18 G CA -0.766 44.418 45.100 0.140 0.000 0.990 18 G HN 0.755 nan 8.290 nan 0.000 0.637 19 T N 0.908 115.586 114.554 0.206 0.000 2.991 19 T HA 0.600 4.950 4.350 -0.000 0.000 0.303 19 T C -0.181 174.639 174.700 0.200 0.000 1.015 19 T CA -0.456 61.761 62.100 0.194 0.000 1.007 19 T CB 1.616 70.596 68.868 0.186 0.000 1.034 19 T HN 0.761 nan 8.240 nan 0.000 0.446 20 M N 4.559 124.207 119.600 0.080 0.000 2.061 20 M HA 0.539 5.019 4.480 -0.000 0.000 0.346 20 M C -1.554 174.750 176.300 0.005 0.000 1.112 20 M CA -0.864 54.343 55.300 -0.156 0.000 1.021 20 M CB 0.300 32.740 32.600 -0.268 0.000 1.530 20 M HN 0.641 nan 8.290 nan 0.000 0.437 21 F N 6.554 126.449 119.950 -0.091 0.000 2.371 21 F HA 0.447 4.974 4.527 -0.000 0.000 0.363 21 F C -1.045 174.645 175.800 -0.184 0.000 1.122 21 F CA -0.592 57.360 58.000 -0.080 0.000 1.129 21 F CB 0.708 39.738 39.000 0.049 0.000 1.173 21 F HN 0.267 nan 8.300 nan 0.000 0.489 22 V N 6.962 126.433 119.914 -0.739 0.000 2.488 22 V HA 0.137 4.257 4.120 -0.000 0.000 0.277 22 V C 0.608 176.093 176.094 -1.015 0.000 1.046 22 V CA -0.556 61.391 62.300 -0.588 0.000 0.986 22 V CB 0.120 31.748 31.823 -0.325 0.000 0.989 22 V HN 0.663 nan 8.190 nan 0.000 0.475 23 H N 3.104 121.834 119.070 -0.567 0.000 2.544 23 H HA 0.150 4.706 4.556 -0.000 0.000 0.365 23 H C 1.008 176.210 175.328 -0.212 0.000 1.268 23 H CA -0.567 55.254 56.048 -0.378 0.000 1.400 23 H CB 1.185 30.891 29.762 -0.094 0.000 1.538 23 H HN 0.528 nan 8.280 nan 0.000 0.597 24 K N 1.258 121.681 120.400 0.038 0.000 2.049 24 K HA -0.254 4.066 4.320 -0.000 0.000 0.219 24 K C 1.201 177.806 176.600 0.009 0.000 1.056 24 K CA 2.608 58.910 56.287 0.025 0.000 0.946 24 K CB -0.521 32.019 32.500 0.066 0.000 0.723 24 K HN 0.713 nan 8.250 nan 0.000 0.453 25 D N -2.628 117.787 120.400 0.025 0.000 2.097 25 D HA 0.020 4.660 4.640 -0.000 0.000 0.197 25 D C 1.394 177.689 176.300 -0.008 0.000 0.984 25 D CA 1.565 55.568 54.000 0.006 0.000 0.826 25 D CB -0.405 40.396 40.800 0.003 0.000 0.973 25 D HN 0.467 nan 8.370 nan 0.000 0.460 26 G N -1.079 107.717 108.800 -0.007 0.000 3.288 26 G HA2 0.217 4.177 3.960 -0.000 0.000 0.219 26 G HA3 0.217 4.177 3.960 -0.000 0.000 0.219 26 G C 0.338 175.231 174.900 -0.011 0.000 0.944 26 G CA 0.016 45.102 45.100 -0.023 0.000 0.854 26 G HN 0.602 nan 8.290 nan 0.000 0.632 27 A N 0.104 122.929 122.820 0.008 0.000 2.429 27 A HA 0.669 4.989 4.320 -0.000 0.000 0.242 27 A C 0.423 178.090 177.584 0.139 0.000 1.088 27 A CA 1.179 53.207 52.037 -0.015 0.000 0.784 27 A CB 0.377 19.224 19.000 -0.254 0.000 1.038 27 A HN 0.641 nan 8.150 nan 0.000 0.501 28 T N 1.135 115.743 114.554 0.090 0.000 2.881 28 T HA 0.568 4.918 4.350 -0.000 0.000 0.291 28 T C -0.836 173.907 174.700 0.073 0.000 0.990 28 T CA -0.160 61.982 62.100 0.071 0.000 0.976 28 T CB 1.342 70.208 68.868 -0.004 0.000 0.970 28 T HN 0.607 nan 8.240 nan 0.000 0.438 29 T N 3.391 117.979 114.554 0.057 0.000 2.906 29 T HA 0.343 4.693 4.350 -0.000 0.000 0.302 29 T C -0.721 173.724 174.700 -0.426 0.000 1.002 29 T CA -0.647 61.401 62.100 -0.087 0.000 0.988 29 T CB 0.351 69.260 68.868 0.067 0.000 0.972 29 T HN 0.513 nan 8.240 nan 0.000 0.447 30 H N 1.772 120.675 119.070 -0.277 0.000 2.580 30 H HA 0.470 5.026 4.556 -0.000 0.000 0.322 30 H C -0.640 174.466 175.328 -0.370 0.000 1.082 30 H CA -0.099 55.825 56.048 -0.207 0.000 1.383 30 H CB 0.426 30.151 29.762 -0.062 0.000 1.450 30 H HN 0.474 nan 8.280 nan 0.000 0.505 31 F N 1.683 121.733 119.950 0.168 0.000 2.444 31 F HA 0.162 4.689 4.527 -0.000 0.000 0.342 31 F C 1.193 177.064 175.800 0.119 0.000 1.121 31 F CA -0.889 57.181 58.000 0.117 0.000 0.997 31 F CB 1.033 40.056 39.000 0.038 0.000 1.130 31 F HN 0.733 nan 8.300 nan 0.000 0.454 32 C N -0.505 118.962 119.300 0.279 0.000 2.446 32 C HA 0.213 4.673 4.460 -0.000 0.000 0.279 32 C C 0.979 176.075 174.990 0.176 0.000 1.366 32 C CA 0.469 59.604 59.018 0.194 0.000 1.763 32 C CB -1.440 26.398 27.740 0.163 0.000 1.929 32 C HN 0.760 nan 8.230 nan 0.000 0.509 33 S N -0.199 115.622 115.700 0.201 0.000 2.671 33 S HA 0.530 5.000 4.470 -0.000 0.000 0.277 33 S C 0.437 175.085 174.600 0.081 0.000 1.165 33 S CA 0.352 58.629 58.200 0.128 0.000 0.822 33 S CB 1.134 64.402 63.200 0.114 0.000 1.150 33 S HN 0.749 nan 8.310 nan 0.000 0.479 34 S N 0.309 116.018 115.700 0.016 0.000 2.453 34 S HA -0.039 4.431 4.470 -0.000 0.000 0.231 34 S C 1.595 176.153 174.600 -0.070 0.000 1.005 34 S CA 0.867 59.030 58.200 -0.062 0.000 0.949 34 S CB -0.573 62.593 63.200 -0.058 0.000 0.774 34 S HN 0.772 nan 8.310 nan 0.000 0.510 35 K N 0.809 121.209 120.400 0.000 0.000 2.026 35 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 35 K C 1.906 178.560 176.600 0.089 0.000 1.048 35 K CA 1.801 58.103 56.287 0.025 0.000 0.929 35 K CB -0.606 31.919 32.500 0.041 0.000 0.713 35 K HN 0.497 nan 8.250 nan 0.000 0.439 36 C N 1.500 120.906 119.300 0.176 0.000 2.435 36 C HA -0.011 4.449 4.460 -0.000 0.000 0.279 36 C C 2.259 177.161 174.990 -0.146 0.000 1.321 36 C CA 0.588 59.764 59.018 0.263 0.000 1.752 36 C CB -0.809 27.222 27.740 0.485 0.000 1.959 36 C HN 0.567 nan 8.230 nan 0.000 0.500 37 E N 1.274 121.244 120.200 -0.383 0.000 2.072 37 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 37 E C 1.687 177.958 176.600 -0.549 0.000 0.985 37 E CA 0.972 56.814 56.400 -0.930 0.000 0.801 37 E CB -0.222 28.997 29.700 -0.802 0.000 0.750 37 E HN 0.642 nan 8.360 nan 0.000 0.452 38 N N 0.921 119.447 118.700 -0.290 0.000 2.270 38 N HA -0.081 4.659 4.740 -0.000 0.000 0.181 38 N C 1.332 176.781 175.510 -0.101 0.000 1.016 38 N CA 0.770 53.712 53.050 -0.180 0.000 0.870 38 N CB -0.262 38.158 38.487 -0.111 0.000 0.979 38 N HN 0.119 nan 8.380 nan 0.000 0.431 39 N N 0.844 119.527 118.700 -0.029 0.000 2.216 39 N HA 0.024 4.764 4.740 -0.000 0.000 0.183 39 N C 1.616 177.157 175.510 0.052 0.000 1.017 39 N CA 1.060 54.182 53.050 0.119 0.000 0.861 39 N CB -0.155 38.574 38.487 0.404 0.000 0.986 39 N HN 0.212 nan 8.380 nan 0.000 0.428 40 A N 0.540 123.237 122.820 -0.204 0.000 1.969 40 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 40 A C 1.522 179.043 177.584 -0.106 0.000 1.169 40 A CA 1.321 53.221 52.037 -0.228 0.000 0.635 40 A CB -0.257 18.489 19.000 -0.423 0.000 0.810 40 A HN 0.135 nan 8.150 nan 0.000 0.445 41 D N 0.041 120.345 120.400 -0.160 0.000 2.219 41 D HA -0.050 4.590 4.640 -0.000 0.000 0.205 41 D C 1.348 177.617 176.300 -0.052 0.000 0.970 41 D CA 0.771 54.694 54.000 -0.128 0.000 0.851 41 D CB -0.146 40.551 40.800 -0.171 0.000 0.943 41 D HN 0.441 nan 8.370 nan 0.000 0.488 42 L N -0.161 121.050 121.223 -0.019 0.000 2.660 42 L HA 0.155 4.495 4.340 -0.000 0.000 0.238 42 L C 1.738 178.635 176.870 0.045 0.000 1.161 42 L CA 0.178 55.028 54.840 0.018 0.000 0.937 42 L CB -0.269 41.813 42.059 0.038 0.000 1.122 42 L HN 0.072 nan 8.230 nan 0.000 0.435 43 G N 0.364 109.192 108.800 0.047 0.000 2.353 43 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.258 43 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.258 43 G C 0.701 175.662 174.900 0.103 0.000 1.013 43 G CA 0.345 45.485 45.100 0.067 0.000 0.622 43 G HN 0.441 nan 8.290 nan 0.000 0.535 44 R N 0.976 121.552 120.500 0.127 0.000 2.861 44 R HA 0.481 4.821 4.340 -0.000 0.000 0.268 44 R C 0.293 176.718 176.300 0.209 0.000 1.027 44 R CA 0.673 56.864 56.100 0.151 0.000 1.163 44 R CB 0.289 30.700 30.300 0.184 0.000 1.060 44 R HN 0.571 nan 8.270 nan 0.000 0.483 45 E N -0.803 119.461 120.200 0.106 0.000 2.336 45 E HA 0.298 4.648 4.350 -0.000 0.000 0.267 45 E C -0.014 176.437 176.600 -0.247 0.000 0.906 45 E CA -0.552 55.858 56.400 0.015 0.000 0.781 45 E CB 1.836 31.534 29.700 -0.003 0.000 1.261 45 E HN 0.626 nan 8.360 nan 0.000 0.436 46 A N 1.336 123.834 122.820 -0.537 0.000 2.067 46 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 46 A C 1.694 179.024 177.584 -0.423 0.000 1.158 46 A CA 1.136 52.760 52.037 -0.688 0.000 0.661 46 A CB -0.257 18.261 19.000 -0.803 0.000 0.801 46 A HN 0.525 nan 8.150 nan 0.000 0.452 47 R N -0.211 120.127 120.500 -0.270 0.000 2.080 47 R HA -0.004 4.336 4.340 -0.000 0.000 0.222 47 R C 1.543 177.749 176.300 -0.158 0.000 1.107 47 R CA 1.085 57.074 56.100 -0.185 0.000 0.980 47 R CB -0.426 29.802 30.300 -0.120 0.000 0.879 47 R HN 0.394 nan 8.270 nan 0.000 0.439 48 N N 1.264 119.886 118.700 -0.129 0.000 2.205 48 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 48 N C 0.479 175.936 175.510 -0.088 0.000 1.015 48 N CA 1.032 54.034 53.050 -0.080 0.000 0.862 48 N CB -0.190 38.274 38.487 -0.038 0.000 0.986 48 N HN 0.172 nan 8.380 nan 0.000 0.429 49 L N 0.893 122.012 121.223 -0.173 0.000 2.307 49 L HA 0.231 4.571 4.340 -0.000 0.000 0.282 49 L C 1.427 178.120 176.870 -0.295 0.000 1.051 49 L CA -0.469 54.249 54.840 -0.204 0.000 0.804 49 L CB 1.494 43.345 42.059 -0.347 0.000 1.197 49 L HN -0.055 nan 8.230 nan 0.000 0.431 50 E N 3.246 123.375 120.200 -0.120 0.000 2.006 50 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 50 E C 1.776 178.313 176.600 -0.105 0.000 0.993 50 E CA 1.640 57.996 56.400 -0.073 0.000 0.808 50 E CB -0.122 29.602 29.700 0.040 0.000 0.764 50 E HN 0.846 nan 8.360 nan 0.000 0.449 51 W N 2.389 123.685 121.300 -0.007 0.000 2.296 51 W HA -0.170 4.490 4.660 -0.000 0.000 0.282 51 W C 0.169 176.685 176.519 -0.006 0.000 1.207 51 W CA 1.011 58.354 57.345 -0.002 0.000 1.183 51 W CB -1.654 27.810 29.460 0.007 0.000 1.135 51 W HN -0.140 nan 8.180 nan 0.000 0.557 52 T N 1.874 116.020 114.554 -0.680 0.000 2.884 52 T HA -0.011 4.339 4.350 -0.000 0.000 0.298 52 T C 0.664 175.203 174.700 -0.268 0.000 0.998 52 T CA -0.181 61.541 62.100 -0.630 0.000 1.124 52 T CB 1.488 69.817 68.868 -0.898 0.000 0.931 52 T HN -0.145 nan 8.240 nan 0.000 0.531 53 D N 1.769 122.078 120.400 -0.151 0.000 2.265 53 D HA -0.079 4.561 4.640 -0.000 0.000 0.208 53 D C 1.992 178.225 176.300 -0.112 0.000 0.977 53 D CA 1.065 55.014 54.000 -0.084 0.000 0.871 53 D CB -0.110 40.669 40.800 -0.036 0.000 0.925 53 D HN 0.613 nan 8.370 nan 0.000 0.485 54 T N -0.090 114.360 114.554 -0.173 0.000 2.701 54 T HA -0.084 4.266 4.350 -0.000 0.000 0.263 54 T C 1.857 176.469 174.700 -0.147 0.000 1.040 54 T CA 1.526 63.529 62.100 -0.163 0.000 1.147 54 T CB -0.294 68.441 68.868 -0.221 0.000 0.865 54 T HN 0.179 nan 8.240 nan 0.000 0.426 55 A N 2.938 125.648 122.820 -0.184 0.000 1.821 55 A HA -0.014 4.306 4.320 -0.000 0.000 0.215 55 A C 1.547 179.074 177.584 -0.096 0.000 1.216 55 A CA 0.953 52.904 52.037 -0.144 0.000 0.615 55 A CB -0.638 18.258 19.000 -0.174 0.000 0.862 55 A HN 0.647 nan 8.150 nan 0.000 0.450 56 R N 0.000 120.447 120.500 -0.088 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.071 56.100 -0.048 0.000 0.000 56 R CB 0.000 30.285 30.300 -0.026 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000