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 2bmg_1_A DATA FIRST_RESID -3 DATA SEQUENCE RKLXcSLDNG DcDQFcHEEQ NSVVcScARG YTLADNGKAc IPTGPYPCGK DATA SEQUENCE QTLE 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 -3 R HA 0.000 nan 4.340 nan 0.000 0.208 -3 R C 0.000 176.303 176.300 0.005 0.000 0.893 -3 R CA 0.000 56.103 56.100 0.005 0.000 0.921 -3 R CB 0.000 30.302 30.300 0.004 0.000 0.687 -2 K N 1.984 122.388 120.400 0.006 0.000 2.467 -2 K HA 0.383 4.703 4.320 -0.000 0.000 0.231 -2 K C 0.281 176.886 176.600 0.007 0.000 1.065 -2 K CA 0.143 56.434 56.287 0.007 0.000 1.004 -2 K CB 0.319 32.823 32.500 0.008 0.000 1.309 -2 K HN 0.258 nan 8.250 nan 0.000 0.462 2 S N 0.703 116.412 115.700 0.015 0.000 2.522 2 S HA 0.109 4.579 4.470 -0.000 0.000 0.227 2 S C 0.232 174.836 174.600 0.008 0.000 0.986 2 S CA 0.555 58.763 58.200 0.012 0.000 0.929 2 S CB -0.059 63.148 63.200 0.011 0.000 0.769 2 S HN 0.468 nan 8.310 nan 0.000 0.529 3 L N 2.606 123.832 121.223 0.006 0.000 2.272 3 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 3 L C -0.321 176.549 176.870 -0.000 0.000 1.045 3 L CA -0.069 54.773 54.840 0.003 0.000 0.842 3 L CB -0.037 42.024 42.059 0.002 0.000 1.224 3 L HN 0.006 nan 8.230 nan 0.000 0.430 4 D N 3.511 123.910 120.400 -0.001 0.000 2.686 4 D HA -0.307 4.333 4.640 -0.000 0.000 0.235 4 D C 0.695 176.991 176.300 -0.006 0.000 1.160 4 D CA 1.387 55.384 54.000 -0.004 0.000 0.645 4 D CB -0.914 39.882 40.800 -0.007 0.000 1.039 4 D HN 0.926 nan 8.370 nan 0.000 0.423 5 N N -0.755 117.944 118.700 -0.001 0.000 2.708 5 N HA -0.231 4.509 4.740 -0.000 0.000 0.249 5 N C 0.983 176.488 175.510 -0.009 0.000 1.097 5 N CA 2.309 55.358 53.050 -0.001 0.000 0.710 5 N CB -1.202 37.281 38.487 -0.006 0.000 1.032 5 N HN 1.115 nan 8.380 nan 0.000 0.551 6 G N -0.039 108.757 108.800 -0.007 0.000 2.187 6 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.261 6 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.261 6 G C 0.387 175.274 174.900 -0.020 0.000 1.000 6 G CA 1.148 46.241 45.100 -0.012 0.000 0.718 6 G HN 1.105 nan 8.290 nan 0.000 0.519 7 D N -2.742 117.646 120.400 -0.021 0.000 2.981 7 D HA -0.200 4.440 4.640 -0.000 0.000 0.223 7 D C 0.694 176.972 176.300 -0.038 0.000 1.151 7 D CA 1.276 55.261 54.000 -0.026 0.000 0.827 7 D CB -1.601 39.187 40.800 -0.021 0.000 1.101 7 D HN 0.784 nan 8.370 nan 0.000 0.426 8 c N -0.339 118.234 118.600 -0.045 0.000 2.398 8 c HA 0.339 4.909 4.570 -0.000 0.000 0.364 8 c C 1.853 175.892 174.090 -0.084 0.000 1.219 8 c CA -0.722 55.568 56.329 -0.066 0.000 2.312 8 c CB 1.228 43.697 42.510 -0.069 0.000 2.428 8 c HN 0.279 nan 8.230 nan 0.000 0.564 9 D N -0.401 119.930 120.400 -0.115 0.000 2.149 9 D HA -0.023 4.617 4.640 -0.000 0.000 0.201 9 D C 1.414 177.593 176.300 -0.202 0.000 0.972 9 D CA 1.517 55.429 54.000 -0.146 0.000 0.835 9 D CB 0.354 41.054 40.800 -0.167 0.000 0.966 9 D HN 0.694 nan 8.370 nan 0.000 0.476 10 Q N -1.517 118.128 119.800 -0.258 0.000 3.025 10 Q HA 0.257 4.597 4.340 -0.000 0.000 0.238 10 Q C -0.493 175.396 176.000 -0.184 0.000 1.116 10 Q CA -0.799 54.790 55.803 -0.357 0.000 0.467 10 Q CB 0.229 28.515 28.738 -0.753 0.000 5.116 10 Q HN -0.067 nan 8.270 nan 0.000 0.283 11 F N 1.356 121.256 119.950 -0.082 0.000 2.629 11 F HA 0.094 4.621 4.527 0.000 0.000 0.377 11 F C 0.341 176.089 175.800 -0.087 0.000 1.101 11 F CA -0.778 57.188 58.000 -0.056 0.000 1.301 11 F CB 0.041 39.023 39.000 -0.030 0.000 1.062 11 F HN 0.237 nan 8.300 nan 0.000 0.583 12 c N 6.076 124.759 118.600 0.138 0.000 2.547 12 c HA 0.721 5.291 4.570 -0.000 0.000 0.313 12 c C -0.866 173.267 174.090 0.070 0.000 1.191 12 c CA -0.271 56.067 56.329 0.014 0.000 1.474 12 c CB 0.490 43.009 42.510 0.015 0.000 2.081 12 c HN 1.027 nan 8.230 nan 0.000 0.476 13 H N 2.165 121.262 119.070 0.045 0.000 3.046 13 H HA 0.490 5.045 4.556 -0.000 0.000 0.363 13 H C -1.531 173.808 175.328 0.018 0.000 1.203 13 H CA -0.637 55.426 56.048 0.025 0.000 1.169 13 H CB 1.244 31.016 29.762 0.017 0.000 1.851 13 H HN 0.627 nan 8.280 nan 0.000 0.546 14 E N 2.172 122.507 120.200 0.225 0.000 2.089 14 E HA 0.157 4.507 4.350 -0.000 0.000 0.284 14 E C -0.819 175.869 176.600 0.147 0.000 1.023 14 E CA -0.351 56.136 56.400 0.146 0.000 0.819 14 E CB 1.540 31.285 29.700 0.075 0.000 1.076 14 E HN 0.439 nan 8.360 nan 0.000 0.396 15 E N 3.921 124.216 120.200 0.159 0.000 2.070 15 E HA 0.095 4.445 4.350 -0.000 0.000 0.261 15 E C -1.028 175.606 176.600 0.057 0.000 0.926 15 E CA -0.432 56.027 56.400 0.098 0.000 0.760 15 E CB 0.618 30.397 29.700 0.130 0.000 1.133 15 E HN 0.417 nan 8.360 nan 0.000 0.420 16 Q N 2.168 121.988 119.800 0.034 0.000 2.369 16 Q HA -0.214 4.126 4.340 -0.000 0.000 0.339 16 Q C -0.293 175.723 176.000 0.026 0.000 1.305 16 Q CA -0.128 55.689 55.803 0.024 0.000 0.876 16 Q CB -0.966 27.785 28.738 0.022 0.000 1.016 16 Q HN 0.682 nan 8.270 nan 0.000 0.313 17 N N 1.039 119.753 118.700 0.022 0.000 2.860 17 N HA -0.234 4.506 4.740 -0.000 0.000 0.284 17 N C -1.429 174.094 175.510 0.022 0.000 0.991 17 N CA 1.887 54.949 53.050 0.020 0.000 0.858 17 N CB -0.231 38.265 38.487 0.014 0.000 0.933 17 N HN 0.576 nan 8.380 nan 0.000 0.593 18 S N 0.044 115.762 115.700 0.030 0.000 2.579 18 S HA 0.257 4.727 4.470 -0.000 0.000 0.290 18 S C -0.650 173.970 174.600 0.034 0.000 1.123 18 S CA -0.682 57.534 58.200 0.026 0.000 0.894 18 S CB 1.113 64.328 63.200 0.025 0.000 1.095 18 S HN 0.066 nan 8.310 nan 0.000 0.450 19 V N 3.820 123.743 119.914 0.015 0.000 2.637 19 V HA 0.433 4.553 4.120 -0.000 0.000 0.296 19 V C -0.139 175.940 176.094 -0.025 0.000 1.046 19 V CA -0.074 62.225 62.300 -0.002 0.000 1.066 19 V CB 1.250 33.064 31.823 -0.015 0.000 0.968 19 V HN 0.657 nan 8.190 nan 0.000 0.483 20 V N 4.213 124.073 119.914 -0.090 0.000 2.462 20 V HA 0.273 4.393 4.120 -0.000 0.000 0.288 20 V C -0.169 175.727 176.094 -0.329 0.000 1.020 20 V CA -0.534 61.663 62.300 -0.170 0.000 0.857 20 V CB 1.414 33.166 31.823 -0.119 0.000 1.013 20 V HN 1.022 nan 8.190 nan 0.000 0.431 21 c N 3.540 122.032 118.600 -0.180 0.000 2.459 21 c HA 0.893 5.463 4.570 -0.000 0.000 0.374 21 c C 0.836 174.859 174.090 -0.110 0.000 1.241 21 c CA -0.324 55.914 56.329 -0.152 0.000 2.352 21 c CB 0.932 43.383 42.510 -0.098 0.000 2.490 21 c HN 0.994 nan 8.230 nan 0.000 0.583 22 S N 0.017 115.687 115.700 -0.049 0.000 2.607 22 S HA 0.785 5.255 4.470 -0.000 0.000 0.273 22 S C -1.182 173.387 174.600 -0.052 0.000 1.148 22 S CA -0.670 57.556 58.200 0.043 0.000 0.833 22 S CB 0.717 64.031 63.200 0.191 0.000 1.130 22 S HN 0.832 nan 8.310 nan 0.000 0.470 23 c N 1.214 119.791 118.600 -0.039 0.000 2.667 23 c HA 0.963 5.533 4.570 -0.000 0.000 0.323 23 c C 1.125 175.166 174.090 -0.082 0.000 1.214 23 c CA -0.488 55.672 56.329 -0.281 0.000 1.721 23 c CB 0.970 43.376 42.510 -0.174 0.000 2.275 23 c HN 1.222 nan 8.230 nan 0.000 0.491 24 A N 1.296 123.935 122.820 -0.303 0.000 2.366 24 A HA 0.451 4.771 4.320 -0.000 0.000 0.250 24 A C 0.388 178.125 177.584 0.254 0.000 1.099 24 A CA -0.067 52.054 52.037 0.141 0.000 0.794 24 A CB 0.126 19.152 19.000 0.045 0.000 1.056 24 A HN 0.904 nan 8.150 nan 0.000 0.499 25 R N -0.495 120.155 120.500 0.250 0.000 2.484 25 R HA 0.344 4.684 4.340 -0.000 0.000 0.293 25 R C 1.223 177.642 176.300 0.199 0.000 1.023 25 R CA 1.630 57.843 56.100 0.189 0.000 1.037 25 R CB -0.077 30.306 30.300 0.138 0.000 0.951 25 R HN 1.485 nan 8.270 nan 0.000 0.418 26 G N 2.256 111.132 108.800 0.127 0.000 2.231 26 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.206 26 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.206 26 G C -0.777 174.036 174.900 -0.145 0.000 0.996 26 G CA -0.385 44.703 45.100 -0.019 0.000 0.645 26 G HN 0.538 nan 8.290 nan 0.000 0.498 27 Y N 0.798 121.094 120.300 -0.006 0.000 2.630 27 Y HA 0.726 5.276 4.550 -0.000 0.000 0.337 27 Y C 0.616 176.507 175.900 -0.016 0.000 1.051 27 Y CA -0.171 57.914 58.100 -0.024 0.000 1.121 27 Y CB 2.095 40.521 38.460 -0.057 0.000 1.299 27 Y HN 0.330 nan 8.280 nan 0.000 0.498 28 T N -0.578 114.071 114.554 0.158 0.000 2.886 28 T HA 0.494 4.844 4.350 -0.000 0.000 0.292 28 T C -1.182 173.554 174.700 0.060 0.000 1.012 28 T CA -0.848 61.302 62.100 0.083 0.000 0.982 28 T CB 1.324 70.220 68.868 0.047 0.000 1.018 28 T HN 0.493 nan 8.240 nan 0.000 0.451 29 L N 3.287 124.531 121.223 0.035 0.000 2.499 29 L HA 0.563 4.903 4.340 -0.000 0.000 0.273 29 L C 0.859 177.735 176.870 0.009 0.000 1.195 29 L CA 0.419 55.264 54.840 0.009 0.000 0.882 29 L CB -0.313 41.748 42.059 0.003 0.000 1.133 29 L HN 1.060 nan 8.230 nan 0.000 0.483 30 A N 3.715 126.535 122.820 0.000 0.000 2.310 30 A HA 0.147 4.467 4.320 -0.000 0.000 0.260 30 A C 0.995 178.578 177.584 -0.002 0.000 1.112 30 A CA 0.080 52.117 52.037 0.001 0.000 0.804 30 A CB 0.001 18.998 19.000 -0.004 0.000 1.081 30 A HN 0.855 nan 8.150 nan 0.000 0.499 31 D N 0.176 120.575 120.400 -0.002 0.000 2.219 31 D HA -0.143 4.496 4.640 -0.000 0.000 0.205 31 D C 1.255 177.552 176.300 -0.005 0.000 0.970 31 D CA 1.611 55.610 54.000 -0.002 0.000 0.851 31 D CB -0.214 40.585 40.800 -0.001 0.000 0.943 31 D HN 0.705 nan 8.370 nan 0.000 0.488 32 N N 0.249 118.944 118.700 -0.008 0.000 2.521 32 N HA -0.032 4.707 4.740 -0.000 0.000 0.188 32 N C 1.482 176.984 175.510 -0.015 0.000 1.146 32 N CA 1.114 54.157 53.050 -0.011 0.000 0.893 32 N CB -0.272 38.208 38.487 -0.012 0.000 0.975 32 N HN 0.156 nan 8.380 nan 0.000 0.451 33 G N -0.048 108.743 108.800 -0.015 0.000 2.189 33 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.267 33 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.267 33 G C 0.930 175.810 174.900 -0.034 0.000 0.975 33 G CA 0.976 46.063 45.100 -0.021 0.000 0.644 33 G HN 0.546 nan 8.290 nan 0.000 0.537 34 K N -0.268 120.110 120.400 -0.036 0.000 2.380 34 K HA 0.578 4.898 4.320 -0.000 0.000 0.200 34 K C 1.574 178.137 176.600 -0.062 0.000 1.201 34 K CA 0.457 56.715 56.287 -0.049 0.000 0.916 34 K CB 0.441 32.916 32.500 -0.041 0.000 1.187 34 K HN 0.507 nan 8.250 nan 0.000 0.498 35 A N 1.133 123.925 122.820 -0.047 0.000 2.346 35 A HA 0.296 4.616 4.320 -0.000 0.000 0.252 35 A C -0.294 177.259 177.584 -0.052 0.000 1.089 35 A CA -0.193 51.814 52.037 -0.050 0.000 0.797 35 A CB 0.296 19.280 19.000 -0.026 0.000 1.047 35 A HN 0.396 nan 8.150 nan 0.000 0.494 36 c N 2.318 120.884 118.600 -0.058 0.000 2.293 36 c HA 0.466 5.036 4.570 -0.000 0.000 0.323 36 c C -0.249 173.924 174.090 0.138 0.000 1.240 36 c CA -0.674 55.640 56.329 -0.024 0.000 1.497 36 c CB -0.445 41.911 42.510 -0.256 0.000 2.171 36 c HN 0.574 nan 8.230 nan 0.000 0.465 37 I N 5.317 125.974 120.570 0.146 0.000 2.325 37 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 37 I C -2.033 174.155 176.117 0.118 0.000 1.019 37 I CA -2.965 58.406 61.300 0.118 0.000 1.302 37 I CB 0.638 38.665 38.000 0.044 0.000 1.401 37 I HN 0.253 nan 8.210 nan 0.000 0.485 38 P HA 0.058 nan 4.420 nan 0.000 0.269 38 P C 0.743 177.918 177.300 -0.208 0.000 1.215 38 P CA 0.182 63.081 63.100 -0.335 0.000 0.780 38 P CB 0.853 32.382 31.700 -0.286 0.000 0.898 39 T N 0.066 114.471 114.554 -0.248 0.000 3.022 39 T HA 0.356 4.706 4.350 -0.000 0.000 0.250 39 T C 0.578 175.207 174.700 -0.118 0.000 1.060 39 T CA 0.446 62.468 62.100 -0.131 0.000 1.013 39 T CB -0.294 68.519 68.868 -0.091 0.000 0.982 39 T HN 0.532 nan 8.240 nan 0.000 0.508 40 G N 0.647 109.353 108.800 -0.157 0.000 2.921 40 G HA2 0.527 4.487 3.960 -0.000 0.000 0.291 40 G HA3 0.527 4.487 3.960 -0.000 0.000 0.291 40 G C -2.221 172.577 174.900 -0.170 0.000 1.370 40 G CA -0.805 44.222 45.100 -0.121 0.000 0.847 40 G HN -0.121 nan 8.290 nan 0.000 0.532 41 P HA 0.119 nan 4.420 nan 0.000 0.225 41 P C -0.623 176.259 177.300 -0.697 0.000 1.156 41 P CA 0.952 63.805 63.100 -0.413 0.000 0.787 41 P CB 0.088 31.562 31.700 -0.375 0.000 0.802 42 Y N -0.066 120.192 120.300 -0.069 0.000 2.490 42 Y HA 0.269 4.819 4.550 0.000 0.000 0.346 42 Y C -2.019 173.831 175.900 -0.083 0.000 1.023 42 Y CA -2.756 55.309 58.100 -0.059 0.000 1.142 42 Y CB 0.006 38.445 38.460 -0.034 0.000 1.126 42 Y HN -0.020 nan 8.280 nan 0.000 0.647 43 P HA 0.090 nan 4.420 nan 0.000 0.269 43 P C 0.248 177.558 177.300 0.017 0.000 1.209 43 P CA -0.195 62.790 63.100 -0.192 0.000 0.776 43 P CB 1.035 32.419 31.700 -0.526 0.000 0.876 44 C N -0.015 119.338 119.300 0.088 0.000 2.679 44 C HA 0.511 4.971 4.460 -0.000 0.000 0.417 44 C C 1.627 176.742 174.990 0.207 0.000 1.302 44 C CA 0.430 59.545 59.018 0.162 0.000 1.973 44 C CB -1.025 26.823 27.740 0.179 0.000 2.715 44 C HN 1.037 nan 8.230 nan 0.000 0.628 45 G N 1.949 110.830 108.800 0.135 0.000 2.168 45 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.263 45 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.263 45 G C -0.120 174.841 174.900 0.102 0.000 0.977 45 G CA 0.540 45.705 45.100 0.108 0.000 0.659 45 G HN 0.873 nan 8.290 nan 0.000 0.533 46 K N 0.805 121.274 120.400 0.115 0.000 2.274 46 K HA 0.394 4.714 4.320 -0.000 0.000 0.262 46 K C 0.604 177.255 176.600 0.086 0.000 0.961 46 K CA -0.499 55.845 56.287 0.095 0.000 0.833 46 K CB 1.363 33.922 32.500 0.098 0.000 1.102 46 K HN 0.509 nan 8.250 nan 0.000 0.436 47 Q N 0.871 120.710 119.800 0.066 0.000 2.364 47 Q HA 0.062 4.402 4.340 -0.000 0.000 0.267 47 Q C 0.144 176.190 176.000 0.078 0.000 0.999 47 Q CA 0.245 56.085 55.803 0.062 0.000 0.886 47 Q CB 0.375 29.139 28.738 0.043 0.000 1.243 47 Q HN 0.520 nan 8.270 nan 0.000 0.415 48 T N 0.530 115.143 114.554 0.098 0.000 2.747 48 T HA 0.511 4.861 4.350 -0.000 0.000 0.301 48 T C -0.486 174.267 174.700 0.088 0.000 0.952 48 T CA -0.695 61.487 62.100 0.137 0.000 0.983 48 T CB 0.004 69.006 68.868 0.224 0.000 0.930 48 T HN 0.267 nan 8.240 nan 0.000 0.494 49 L N 4.210 125.470 121.223 0.062 0.000 2.318 49 L HA 0.482 4.822 4.340 -0.000 0.000 0.277 49 L C 0.374 177.264 176.870 0.035 0.000 1.008 49 L CA -0.330 54.535 54.840 0.042 0.000 0.846 49 L CB 0.938 43.013 42.059 0.027 0.000 1.220 49 L HN 0.686 nan 8.230 nan 0.000 0.423 50 E N 0.000 120.223 120.200 0.038 0.000 2.725 50 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 50 E CA 0.000 56.418 56.400 0.030 0.000 0.976 50 E CB 0.000 29.711 29.700 0.018 0.000 0.812 50 E HN 0.000 nan 8.360 nan 0.000 0.440