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 3g71_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 0.000 176.279 176.300 -0.036 0.000 0.893 4 R CA 0.000 56.058 56.100 -0.070 0.000 0.921 4 R CB 0.000 30.216 30.300 -0.139 0.000 0.687 5 E N 0.467 120.642 120.200 -0.041 0.000 2.288 5 E HA 0.286 4.636 4.350 -0.000 0.000 0.268 5 E C -1.167 175.442 176.600 0.015 0.000 0.885 5 E CA -0.659 55.739 56.400 -0.004 0.000 0.767 5 E CB 2.143 31.837 29.700 -0.009 0.000 1.220 5 E HN 0.514 nan 8.360 nan 0.000 0.427 6 C N 4.180 123.515 119.300 0.057 0.000 2.627 6 C HA 0.091 4.551 4.460 -0.000 0.000 0.404 6 C C 0.757 175.782 174.990 0.060 0.000 1.340 6 C CA -0.265 58.810 59.018 0.094 0.000 1.758 6 C CB -0.919 26.920 27.740 0.165 0.000 2.501 6 C HN 0.748 nan 8.230 nan 0.000 0.588 7 D N 2.758 123.169 120.400 0.019 0.000 2.403 7 D HA -0.014 4.626 4.640 -0.000 0.000 0.227 7 D C 0.778 177.089 176.300 0.018 0.000 0.995 7 D CA 1.124 55.112 54.000 -0.020 0.000 0.928 7 D CB 0.008 40.767 40.800 -0.068 0.000 0.887 7 D HN 0.859 nan 8.370 nan 0.000 0.529 8 Y N -0.290 119.979 120.300 -0.053 0.000 2.763 8 Y HA -0.001 4.549 4.550 -0.000 0.000 0.230 8 Y C 2.345 178.244 175.900 -0.001 0.000 1.030 8 Y CA 0.607 58.721 58.100 0.023 0.000 1.462 8 Y CB -0.526 38.057 38.460 0.204 0.000 1.299 8 Y HN 0.139 nan 8.280 nan 0.000 0.491 9 C N 0.097 119.509 119.300 0.187 0.000 2.457 9 C HA 0.411 4.871 4.460 -0.000 0.000 0.278 9 C C 1.959 176.936 174.990 -0.023 0.000 1.309 9 C CA 0.838 59.861 59.018 0.008 0.000 1.735 9 C CB -0.576 27.265 27.740 0.169 0.000 1.992 9 C HN 1.054 nan 8.230 nan 0.000 0.493 10 G N 0.575 109.395 108.800 0.035 0.000 2.163 10 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.213 10 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.213 10 G C 0.128 175.049 174.900 0.035 0.000 0.991 10 G CA 0.670 45.777 45.100 0.012 0.000 0.653 10 G HN 1.147 nan 8.290 nan 0.000 0.518 11 T N -0.955 113.643 114.554 0.073 0.000 2.849 11 T HA 0.534 4.884 4.350 -0.000 0.000 0.284 11 T C -0.290 174.449 174.700 0.065 0.000 1.004 11 T CA -0.311 61.834 62.100 0.075 0.000 1.021 11 T CB 1.764 70.696 68.868 0.107 0.000 1.013 11 T HN 0.050 nan 8.240 nan 0.000 0.527 12 D N 1.451 121.882 120.400 0.052 0.000 2.325 12 D HA 0.232 4.872 4.640 -0.000 0.000 0.251 12 D C 0.300 176.631 176.300 0.052 0.000 1.196 12 D CA -0.081 53.943 54.000 0.040 0.000 0.866 12 D CB 0.607 41.423 40.800 0.027 0.000 1.101 12 D HN 0.501 nan 8.370 nan 0.000 0.476 13 I N 2.046 122.648 120.570 0.053 0.000 2.505 13 I HA -0.066 4.104 4.170 -0.000 0.000 0.287 13 I C 1.048 177.195 176.117 0.049 0.000 1.104 13 I CA -0.212 61.128 61.300 0.066 0.000 1.387 13 I CB 0.178 38.224 38.000 0.078 0.000 1.404 13 I HN 0.213 nan 8.210 nan 0.000 0.528 14 E N 10.778 131.008 120.200 0.051 0.000 2.415 14 E HA 0.071 4.421 4.350 -0.000 0.000 0.260 14 E C -2.134 174.489 176.600 0.039 0.000 1.016 14 E CA -1.351 55.073 56.400 0.040 0.000 0.924 14 E CB 0.383 30.106 29.700 0.039 0.000 0.961 14 E HN 0.248 nan 8.360 nan 0.000 0.459 15 P HA 0.050 nan 4.420 nan 0.000 0.262 15 P C 0.396 177.715 177.300 0.032 0.000 1.182 15 P CA 0.934 64.052 63.100 0.029 0.000 0.761 15 P CB 0.704 32.416 31.700 0.020 0.000 0.795 16 G N 1.304 110.126 108.800 0.037 0.000 2.132 16 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.228 16 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.228 16 G C -0.062 174.862 174.900 0.041 0.000 1.000 16 G CA 0.010 45.132 45.100 0.036 0.000 0.693 16 G HN 0.745 nan 8.290 nan 0.000 0.515 17 T N -1.036 113.550 114.554 0.052 0.000 2.894 17 T HA 0.888 5.238 4.350 -0.000 0.000 0.309 17 T C 0.323 175.074 174.700 0.084 0.000 1.208 17 T CA 0.676 62.811 62.100 0.059 0.000 1.016 17 T CB 2.068 70.968 68.868 0.054 0.000 1.192 17 T HN 2.173 nan 8.240 nan 0.000 0.491 18 G N 1.132 109.986 108.800 0.090 0.000 2.612 18 G HA2 0.234 4.194 3.960 -0.000 0.000 0.686 18 G HA3 0.234 4.194 3.960 -0.000 0.000 0.686 18 G C -0.853 174.125 174.900 0.130 0.000 1.274 18 G CA -0.634 44.543 45.100 0.128 0.000 0.849 18 G HN 0.882 nan 8.290 nan 0.000 0.595 19 T N 0.877 115.533 114.554 0.171 0.000 2.893 19 T HA 0.712 5.062 4.350 -0.000 0.000 0.291 19 T C 0.085 174.897 174.700 0.187 0.000 1.028 19 T CA -0.513 61.683 62.100 0.159 0.000 0.995 19 T CB 1.849 70.798 68.868 0.136 0.000 1.051 19 T HN 0.814 nan 8.240 nan 0.000 0.470 20 M N 3.662 123.317 119.600 0.090 0.000 2.078 20 M HA 0.514 4.994 4.480 -0.000 0.000 0.320 20 M C -1.801 174.541 176.300 0.070 0.000 0.969 20 M CA -0.866 54.383 55.300 -0.084 0.000 0.929 20 M CB 0.613 33.053 32.600 -0.267 0.000 1.504 20 M HN 0.648 nan 8.290 nan 0.000 0.419 21 F N 5.855 125.800 119.950 -0.008 0.000 2.411 21 F HA 0.518 5.045 4.527 -0.000 0.000 0.350 21 F C -1.123 174.638 175.800 -0.064 0.000 1.114 21 F CA -0.521 57.478 58.000 -0.002 0.000 1.135 21 F CB 0.964 40.032 39.000 0.113 0.000 1.120 21 F HN 0.261 nan 8.300 nan 0.000 0.495 22 V N 6.932 126.399 119.914 -0.745 0.000 2.350 22 V HA 0.235 4.355 4.120 -0.000 0.000 0.276 22 V C 0.443 175.953 176.094 -0.974 0.000 1.028 22 V CA -0.758 61.195 62.300 -0.577 0.000 0.860 22 V CB 0.471 32.108 31.823 -0.309 0.000 0.990 22 V HN 0.714 nan 8.190 nan 0.000 0.453 23 H N 2.921 121.613 119.070 -0.631 0.000 2.639 23 H HA 0.152 4.708 4.556 -0.000 0.000 0.373 23 H C 1.062 176.254 175.328 -0.227 0.000 1.372 23 H CA -0.134 55.672 56.048 -0.404 0.000 1.448 23 H CB 1.497 31.197 29.762 -0.103 0.000 1.544 23 H HN 0.536 nan 8.280 nan 0.000 0.615 24 K N 0.421 120.844 120.400 0.038 0.000 2.032 24 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 24 K C 1.301 177.908 176.600 0.011 0.000 1.048 24 K CA 2.195 58.493 56.287 0.018 0.000 0.927 24 K CB -0.122 32.410 32.500 0.052 0.000 0.712 24 K HN 0.621 nan 8.250 nan 0.000 0.441 25 D N -1.943 118.473 120.400 0.027 0.000 2.178 25 D HA -0.062 4.578 4.640 -0.000 0.000 0.202 25 D C 1.281 177.575 176.300 -0.010 0.000 0.974 25 D CA 1.475 55.478 54.000 0.005 0.000 0.841 25 D CB -0.079 40.720 40.800 -0.002 0.000 0.953 25 D HN 0.446 nan 8.370 nan 0.000 0.478 26 G N -0.922 107.871 108.800 -0.012 0.000 2.425 26 G HA2 0.066 4.026 3.960 -0.000 0.000 0.177 26 G HA3 0.066 4.026 3.960 -0.000 0.000 0.177 26 G C 0.405 175.291 174.900 -0.023 0.000 0.999 26 G CA 0.035 45.120 45.100 -0.026 0.000 0.723 26 G HN 0.680 nan 8.290 nan 0.000 0.491 27 A N 0.449 123.255 122.820 -0.023 0.000 2.520 27 A HA 0.591 4.911 4.320 -0.000 0.000 0.235 27 A C 0.491 178.109 177.584 0.056 0.000 1.065 27 A CA 1.463 53.470 52.037 -0.050 0.000 0.764 27 A CB 0.287 19.149 19.000 -0.229 0.000 1.002 27 A HN 0.665 nan 8.150 nan 0.000 0.502 28 T N 2.100 116.677 114.554 0.039 0.000 2.792 28 T HA 0.554 4.904 4.350 -0.000 0.000 0.280 28 T C -0.468 174.266 174.700 0.056 0.000 0.990 28 T CA -0.124 62.000 62.100 0.040 0.000 0.960 28 T CB 1.143 70.012 68.868 0.002 0.000 0.939 28 T HN 0.618 nan 8.240 nan 0.000 0.439 29 T N 3.549 118.129 114.554 0.043 0.000 2.833 29 T HA 0.330 4.680 4.350 -0.000 0.000 0.297 29 T C -0.581 173.951 174.700 -0.280 0.000 1.015 29 T CA -0.654 61.401 62.100 -0.076 0.000 0.963 29 T CB 0.255 69.125 68.868 0.004 0.000 0.955 29 T HN 0.497 nan 8.240 nan 0.000 0.449 30 H N 1.908 120.871 119.070 -0.178 0.000 2.620 30 H HA 0.471 5.027 4.556 -0.000 0.000 0.313 30 H C -0.621 174.606 175.328 -0.169 0.000 1.075 30 H CA -0.040 55.959 56.048 -0.081 0.000 1.397 30 H CB 0.355 30.108 29.762 -0.014 0.000 1.446 30 H HN 0.494 nan 8.280 nan 0.000 0.493 31 F N 1.214 121.268 119.950 0.173 0.000 2.480 31 F HA 0.168 4.695 4.527 -0.000 0.000 0.329 31 F C 1.217 177.089 175.800 0.119 0.000 1.091 31 F CA -0.827 57.250 58.000 0.128 0.000 0.972 31 F CB 1.239 40.269 39.000 0.050 0.000 1.150 31 F HN 0.703 nan 8.300 nan 0.000 0.467 32 C N -0.750 118.751 119.300 0.335 0.000 2.485 32 C HA 0.340 4.800 4.460 -0.000 0.000 0.278 32 C C 0.840 175.929 174.990 0.165 0.000 1.356 32 C CA 0.506 59.654 59.018 0.217 0.000 1.747 32 C CB -1.212 26.644 27.740 0.193 0.000 2.001 32 C HN 0.738 nan 8.230 nan 0.000 0.501 33 S N 0.048 115.843 115.700 0.158 0.000 2.705 33 S HA 0.520 4.990 4.470 -0.000 0.000 0.280 33 S C 0.515 175.102 174.600 -0.021 0.000 1.174 33 S CA 0.403 58.642 58.200 0.065 0.000 0.823 33 S CB 1.081 64.316 63.200 0.059 0.000 1.162 33 S HN 0.754 nan 8.310 nan 0.000 0.487 34 S N 0.473 116.132 115.700 -0.068 0.000 2.406 34 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 34 S C 1.659 176.156 174.600 -0.172 0.000 1.020 34 S CA 0.968 59.082 58.200 -0.144 0.000 0.965 34 S CB -0.671 62.462 63.200 -0.111 0.000 0.798 34 S HN 0.756 nan 8.310 nan 0.000 0.488 35 K N 0.641 120.977 120.400 -0.107 0.000 2.032 35 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 35 K C 2.020 178.582 176.600 -0.063 0.000 1.048 35 K CA 1.800 58.030 56.287 -0.094 0.000 0.927 35 K CB -0.563 31.873 32.500 -0.107 0.000 0.712 35 K HN 0.501 nan 8.250 nan 0.000 0.441 36 C N 1.240 120.524 119.300 -0.026 0.000 2.440 36 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 36 C C 2.272 176.887 174.990 -0.624 0.000 1.295 36 C CA 0.646 59.584 59.018 -0.133 0.000 1.738 36 C CB -0.720 27.142 27.740 0.204 0.000 1.987 36 C HN 0.566 nan 8.230 nan 0.000 0.492 37 E N 1.129 120.861 120.200 -0.779 0.000 2.077 37 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 37 E C 1.713 177.918 176.600 -0.659 0.000 0.989 37 E CA 0.984 56.664 56.400 -1.200 0.000 0.800 37 E CB -0.276 28.816 29.700 -1.013 0.000 0.746 37 E HN 0.634 nan 8.360 nan 0.000 0.452 38 N N 0.950 119.401 118.700 -0.414 0.000 2.270 38 N HA -0.089 4.651 4.740 -0.000 0.000 0.181 38 N C 1.330 176.736 175.510 -0.173 0.000 1.016 38 N CA 0.848 53.746 53.050 -0.253 0.000 0.870 38 N CB -0.234 38.147 38.487 -0.177 0.000 0.979 38 N HN 0.151 nan 8.380 nan 0.000 0.431 39 N N 0.785 119.387 118.700 -0.164 0.000 2.300 39 N HA 0.038 4.778 4.740 -0.000 0.000 0.179 39 N C 1.665 177.163 175.510 -0.018 0.000 1.016 39 N CA 0.939 53.982 53.050 -0.011 0.000 0.876 39 N CB -0.081 38.517 38.487 0.185 0.000 0.979 39 N HN 0.190 nan 8.380 nan 0.000 0.432 40 A N 0.517 123.199 122.820 -0.231 0.000 1.969 40 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 40 A C 1.430 179.006 177.584 -0.014 0.000 1.169 40 A CA 1.350 53.361 52.037 -0.043 0.000 0.635 40 A CB -0.207 18.748 19.000 -0.076 0.000 0.810 40 A HN 0.115 nan 8.150 nan 0.000 0.445 41 D N -0.158 120.169 120.400 -0.123 0.000 2.269 41 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 41 D C 1.490 177.765 176.300 -0.043 0.000 0.963 41 D CA 0.632 54.568 54.000 -0.107 0.000 0.864 41 D CB -0.113 40.581 40.800 -0.177 0.000 0.936 41 D HN 0.436 nan 8.370 nan 0.000 0.505 42 L N -0.451 120.761 121.223 -0.018 0.000 2.599 42 L HA 0.147 4.487 4.340 -0.000 0.000 0.230 42 L C 1.457 178.352 176.870 0.042 0.000 1.141 42 L CA 0.291 55.139 54.840 0.013 0.000 0.877 42 L CB -0.099 41.975 42.059 0.025 0.000 1.009 42 L HN 0.085 nan 8.230 nan 0.000 0.447 43 G N 0.625 109.460 108.800 0.059 0.000 2.148 43 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.254 43 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.254 43 G C 0.336 175.296 174.900 0.101 0.000 0.981 43 G CA -0.126 45.021 45.100 0.078 0.000 0.670 43 G HN 0.381 nan 8.290 nan 0.000 0.528 44 R N 0.577 121.157 120.500 0.133 0.000 2.390 44 R HA 0.463 4.803 4.340 -0.000 0.000 0.291 44 R C -0.019 176.396 176.300 0.192 0.000 1.070 44 R CA -0.158 56.032 56.100 0.151 0.000 1.014 44 R CB 0.750 31.161 30.300 0.184 0.000 1.007 44 R HN 0.459 nan 8.270 nan 0.000 0.466 45 E N 1.287 121.534 120.200 0.078 0.000 2.156 45 E HA 0.167 4.517 4.350 -0.000 0.000 0.279 45 E C 0.443 176.938 176.600 -0.174 0.000 0.965 45 E CA -0.362 56.026 56.400 -0.020 0.000 0.789 45 E CB 1.702 31.384 29.700 -0.030 0.000 1.098 45 E HN 0.705 nan 8.360 nan 0.000 0.397 46 A N 4.194 126.730 122.820 -0.474 0.000 2.042 46 A HA -0.293 4.027 4.320 -0.000 0.000 0.222 46 A C 1.825 179.163 177.584 -0.410 0.000 1.167 46 A CA 1.583 53.214 52.037 -0.676 0.000 0.649 46 A CB -0.352 18.043 19.000 -1.009 0.000 0.809 46 A HN 0.619 nan 8.150 nan 0.000 0.457 47 R N -0.422 119.916 120.500 -0.271 0.000 2.115 47 R HA -0.050 4.290 4.340 -0.000 0.000 0.226 47 R C 1.130 177.339 176.300 -0.152 0.000 1.100 47 R CA 1.204 57.191 56.100 -0.189 0.000 0.980 47 R CB -0.360 29.861 30.300 -0.131 0.000 0.875 47 R HN 0.518 nan 8.270 nan 0.000 0.445 48 N N 0.738 119.359 118.700 -0.131 0.000 2.494 48 N HA 0.012 4.752 4.740 -0.000 0.000 0.182 48 N C 0.266 175.725 175.510 -0.084 0.000 1.076 48 N CA 0.652 53.653 53.050 -0.082 0.000 0.908 48 N CB 0.247 38.708 38.487 -0.042 0.000 0.967 48 N HN 0.171 nan 8.380 nan 0.000 0.449 49 L N 1.062 122.185 121.223 -0.166 0.000 2.295 49 L HA 0.241 4.581 4.340 -0.000 0.000 0.285 49 L C 1.268 177.982 176.870 -0.261 0.000 1.035 49 L CA -0.394 54.323 54.840 -0.205 0.000 0.806 49 L CB 1.624 43.446 42.059 -0.395 0.000 1.214 49 L HN -0.081 nan 8.230 nan 0.000 0.426 50 E N 3.267 123.411 120.200 -0.094 0.000 2.208 50 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 50 E C 1.522 178.121 176.600 -0.001 0.000 0.988 50 E CA 1.197 57.578 56.400 -0.032 0.000 0.828 50 E CB 0.076 29.807 29.700 0.052 0.000 0.763 50 E HN 0.790 nan 8.360 nan 0.000 0.478 51 W N 2.374 123.688 121.300 0.024 0.000 2.595 51 W HA -0.006 4.654 4.660 -0.000 0.000 0.257 51 W C 0.612 177.150 176.519 0.033 0.000 1.267 51 W CA 0.788 58.151 57.345 0.029 0.000 1.300 51 W CB -1.047 28.435 29.460 0.037 0.000 1.120 51 W HN -0.190 nan 8.180 nan 0.000 0.618 52 T N 0.055 114.322 114.554 -0.478 0.000 2.913 52 T HA 0.058 4.408 4.350 -0.000 0.000 0.297 52 T C 0.512 175.108 174.700 -0.173 0.000 1.029 52 T CA -0.130 61.715 62.100 -0.425 0.000 1.104 52 T CB 1.608 70.070 68.868 -0.676 0.000 0.964 52 T HN -0.201 nan 8.240 nan 0.000 0.532 53 D N 1.454 121.799 120.400 -0.091 0.000 2.269 53 D HA 0.002 4.642 4.640 -0.000 0.000 0.208 53 D C 2.072 178.321 176.300 -0.084 0.000 0.963 53 D CA 0.905 54.875 54.000 -0.051 0.000 0.864 53 D CB -0.370 40.425 40.800 -0.010 0.000 0.936 53 D HN 0.695 nan 8.370 nan 0.000 0.505 54 T N 0.091 114.563 114.554 -0.136 0.000 2.777 54 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 54 T C 1.942 176.562 174.700 -0.134 0.000 1.040 54 T CA 1.349 63.362 62.100 -0.145 0.000 1.141 54 T CB -0.118 68.623 68.868 -0.211 0.000 0.868 54 T HN 0.191 nan 8.240 nan 0.000 0.444 55 A N 2.482 125.208 122.820 -0.158 0.000 1.832 55 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 55 A C 1.552 179.088 177.584 -0.081 0.000 1.204 55 A CA 0.617 52.579 52.037 -0.126 0.000 0.606 55 A CB -0.335 18.575 19.000 -0.150 0.000 0.849 55 A HN 0.626 nan 8.150 nan 0.000 0.445 56 R N 0.000 120.459 120.500 -0.068 0.000 0.000 56 R HA 0.000 4.340 4.340 -0.000 0.000 0.000 56 R CA 0.000 56.078 56.100 -0.037 0.000 0.000 56 R CB 0.000 30.290 30.300 -0.017 0.000 0.000 56 R HN 0.000 nan 8.270 nan 0.000 0.000