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 1c5m_1_F DATA FIRST_RESID 0 DATA SEQUENCE LcSLDNGDcD QFcHEEQNSV VcScARGYTL ADNGKAcIPT GPYPCGKQTL DATA SEQUENCE ER 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 0 L HA 0.000 4.346 4.340 0.011 0.000 0.249 0 L C 0.000 176.873 176.870 0.005 0.000 1.165 0 L CA 0.000 54.844 54.840 0.007 0.000 0.813 0 L CB 0.000 42.062 42.059 0.005 0.000 0.961 1 c N 0.720 119.323 118.600 0.005 0.000 2.659 1 c HA -0.253 4.409 4.570 0.004 -0.089 0.289 1 c C 2.614 176.702 174.090 -0.004 0.000 1.227 1 c CA 3.223 59.552 56.329 -0.000 0.000 1.770 1 c CB -1.177 41.326 42.510 -0.011 0.000 2.066 1 c HN 0.219 8.714 8.230 0.006 -0.262 0.447 2 S N 1.749 117.445 115.700 -0.007 0.000 2.445 2 S HA -0.488 3.977 4.470 -0.008 0.000 0.293 2 S C 2.176 176.773 174.600 -0.005 0.000 1.163 2 S CA 2.988 61.184 58.200 -0.007 0.000 1.287 2 S CB -0.974 62.222 63.200 -0.006 0.000 1.234 2 S HN 0.239 8.544 8.310 -0.009 0.000 0.446 3 L N 1.642 122.863 121.223 -0.003 0.000 2.169 3 L HA -0.361 3.977 4.340 -0.003 0.000 0.244 3 L C -0.300 176.568 176.870 -0.004 0.000 1.122 3 L CA 2.533 57.371 54.840 -0.003 0.000 0.848 3 L CB 0.222 42.280 42.059 -0.001 0.000 0.953 3 L HN -0.127 8.102 8.230 -0.002 0.000 0.447 4 D N -4.848 115.549 120.400 -0.004 0.000 2.992 4 D HA 0.134 4.769 4.640 -0.007 0.000 0.372 4 D C -1.903 174.393 176.300 -0.007 0.000 1.374 4 D CA -0.380 53.616 54.000 -0.006 0.000 0.769 4 D CB -0.559 40.237 40.800 -0.007 0.000 1.215 4 D HN -0.457 7.911 8.370 -0.003 0.000 0.473 5 N N -1.178 117.518 118.700 -0.006 0.000 2.727 5 N HA -0.514 4.191 4.740 -0.005 0.032 0.249 5 N C 0.605 176.114 175.510 -0.001 0.000 1.048 5 N CA 0.845 53.892 53.050 -0.005 0.000 0.714 5 N CB -0.388 38.094 38.487 -0.007 0.000 0.959 5 N HN -0.097 8.101 8.380 -0.005 0.180 0.544 6 G N -3.029 105.772 108.800 0.002 0.000 2.708 6 G HA2 -0.468 3.591 3.960 0.010 0.000 0.229 6 G HA3 -0.468 3.501 3.960 0.015 0.000 0.229 6 G C -0.482 174.418 174.900 0.001 0.000 1.236 6 G CA 0.776 45.880 45.100 0.007 0.000 0.749 6 G HN 0.441 8.649 8.290 0.000 0.082 0.515 7 D N -3.693 116.704 120.400 -0.006 0.000 3.155 7 D HA -0.254 4.459 4.640 -0.016 -0.082 0.205 7 D C -0.361 175.926 176.300 -0.022 0.000 0.965 7 D CA 0.598 54.590 54.000 -0.014 0.000 0.946 7 D CB -1.113 39.681 40.800 -0.010 0.000 1.060 7 D HN -0.108 8.106 8.370 -0.007 0.152 0.451 8 c N -1.040 117.547 118.600 -0.021 0.000 2.595 8 c HA -0.057 4.617 4.570 -0.035 -0.124 0.384 8 c C 1.660 175.707 174.090 -0.070 0.000 1.289 8 c CA 0.180 56.487 56.329 -0.036 0.000 2.372 8 c CB 1.419 43.921 42.510 -0.013 0.000 2.593 8 c HN -0.398 7.774 8.230 -0.012 0.051 0.639 9 D N 1.186 121.519 120.400 -0.112 0.000 2.213 9 D HA -0.052 4.518 4.640 -0.116 0.000 0.205 9 D C 0.106 176.285 176.300 -0.202 0.000 0.961 9 D CA 2.576 56.485 54.000 -0.153 0.000 0.853 9 D CB 0.494 41.175 40.800 -0.198 0.000 0.967 9 D HN 0.268 8.571 8.370 -0.112 0.000 0.496 10 Q N -3.516 116.133 119.800 -0.252 0.000 3.065 10 Q HA 0.265 4.446 4.340 -0.265 0.000 0.208 10 Q C -0.233 175.659 176.000 -0.180 0.000 1.163 10 Q CA -0.763 54.822 55.803 -0.364 0.000 0.338 10 Q CB 2.676 30.956 28.738 -0.765 0.000 5.725 10 Q HN -0.228 7.896 8.270 -0.221 0.013 0.301 11 F N -1.475 118.475 119.950 0.000 0.000 2.518 11 F HA -0.014 4.482 4.527 -0.051 0.000 0.359 11 F C 0.140 175.954 175.800 0.023 0.000 1.118 11 F CA -0.548 57.457 58.000 0.008 0.000 1.287 11 F CB 0.184 39.258 39.000 0.123 0.000 1.132 11 F HN -0.441 7.187 8.300 -1.120 0.000 0.587 12 c N 3.154 121.810 118.600 0.093 0.000 2.634 12 c HA 0.305 4.983 4.570 0.181 0.000 0.313 12 c C -1.380 172.585 174.090 -0.209 0.000 1.198 12 c CA -1.972 54.389 56.329 0.053 0.000 1.605 12 c CB 2.000 44.515 42.510 0.008 0.000 2.196 12 c HN 0.451 8.673 8.230 -0.012 0.000 0.486 13 H N 2.686 121.788 119.070 0.053 0.000 3.008 13 H HA 0.223 4.795 4.556 0.026 0.000 0.354 13 H C -1.970 173.372 175.328 0.024 0.000 1.252 13 H CA -1.060 55.008 56.048 0.033 0.000 1.117 13 H CB 3.791 33.572 29.762 0.031 0.000 1.857 13 H HN 0.322 8.743 8.280 0.235 0.000 0.547 14 E N 1.216 121.497 120.200 0.135 0.000 2.210 14 E HA 0.741 5.333 4.350 0.072 -0.199 0.266 14 E C -1.039 175.606 176.600 0.075 0.000 0.883 14 E CA -0.986 55.459 56.400 0.076 0.000 0.761 14 E CB 2.831 32.556 29.700 0.041 0.000 1.156 14 E HN 0.350 8.792 8.360 0.137 0.000 0.412 15 E N 3.075 123.308 120.200 0.054 0.000 2.380 15 E HA 0.083 4.454 4.350 0.035 0.000 0.281 15 E C -1.646 174.969 176.600 0.025 0.000 0.999 15 E CA -0.288 56.135 56.400 0.038 0.000 0.800 15 E CB 2.884 32.603 29.700 0.033 0.000 1.228 15 E HN 0.317 8.706 8.360 0.048 0.000 0.436 16 Q N 4.458 124.269 119.800 0.018 0.000 2.417 16 Q HA -0.419 3.927 4.340 0.011 0.000 0.350 16 Q C -0.591 175.418 176.000 0.014 0.000 1.364 16 Q CA 1.185 56.995 55.803 0.013 0.000 1.024 16 Q CB -1.335 27.408 28.738 0.009 0.000 1.235 16 Q HN 0.639 8.920 8.270 0.017 0.000 0.388 17 N N -3.208 115.501 118.700 0.015 0.000 2.717 17 N HA -0.350 4.399 4.740 0.014 0.000 0.248 17 N C -1.127 174.393 175.510 0.016 0.000 1.099 17 N CA 0.918 53.977 53.050 0.014 0.000 0.843 17 N CB -0.060 38.433 38.487 0.010 0.000 1.155 17 N HN 0.439 8.828 8.380 0.015 0.000 0.580 18 S N -2.217 113.495 115.700 0.020 0.000 2.726 18 S HA 0.332 4.813 4.470 0.019 0.000 0.308 18 S C -1.909 172.712 174.600 0.034 0.000 1.115 18 S CA -0.524 57.690 58.200 0.022 0.000 0.965 18 S CB 2.865 66.076 63.200 0.019 0.000 1.145 18 S HN -0.244 7.877 8.310 0.022 0.202 0.532 19 V N 1.359 121.295 119.914 0.036 0.000 2.370 19 V HA 0.549 4.903 4.120 0.064 -0.197 0.283 19 V C -0.884 175.247 176.094 0.061 0.000 1.023 19 V CA -0.747 61.584 62.300 0.052 0.000 0.857 19 V CB 1.655 33.501 31.823 0.038 0.000 0.985 19 V HN 0.167 8.375 8.190 0.029 0.000 0.443 20 V N 7.817 127.787 119.914 0.094 0.000 2.444 20 V HA 0.360 4.513 4.120 0.055 0.000 0.294 20 V C -1.744 174.438 176.094 0.148 0.000 1.022 20 V CA -2.074 60.273 62.300 0.080 0.000 0.850 20 V CB 3.286 35.132 31.823 0.037 0.000 0.992 20 V HN 0.521 8.679 8.190 0.131 0.110 0.426 21 c N 7.784 126.450 118.600 0.110 0.000 2.351 21 c HA 0.707 5.553 4.570 0.237 -0.135 0.359 21 c C -0.579 173.587 174.090 0.127 0.000 1.193 21 c CA -1.793 54.622 56.329 0.142 0.000 2.270 21 c CB 1.508 44.052 42.510 0.057 0.000 2.369 21 c HN 0.481 8.751 8.230 0.068 0.000 0.553 22 S N -0.051 115.753 115.700 0.173 0.000 2.685 22 S HA 0.299 4.820 4.470 0.085 0.000 0.282 22 S C -1.941 172.664 174.600 0.008 0.000 1.159 22 S CA -1.651 56.642 58.200 0.156 0.000 0.833 22 S CB 2.583 65.957 63.200 0.290 0.000 1.151 22 S HN 0.624 9.062 8.310 0.212 0.000 0.485 23 c N -0.855 117.749 118.600 0.006 0.000 3.108 23 c HA 0.810 5.227 4.570 -0.535 -0.168 0.321 23 c C 0.089 174.184 174.090 0.007 0.000 1.357 23 c CA -1.392 54.821 56.329 -0.193 0.000 1.562 23 c CB 4.046 46.514 42.510 -0.070 0.000 2.003 23 c HN 0.204 8.500 8.230 0.109 0.000 0.460 24 A N 0.223 123.036 122.820 -0.010 0.000 2.262 24 A HA 0.089 4.679 4.320 0.451 0.000 0.273 24 A C -0.989 176.766 177.584 0.286 0.000 1.202 24 A CA -0.147 52.053 52.037 0.273 0.000 0.811 24 A CB 0.992 20.169 19.000 0.295 0.000 1.159 24 A HN 0.716 9.045 8.150 -0.186 -0.290 0.505 25 R N 0.078 120.711 120.500 0.221 0.000 2.438 25 R HA -0.226 4.187 4.340 0.120 0.000 0.287 25 R C 0.627 176.953 176.300 0.043 0.000 1.077 25 R CA 1.369 57.543 56.100 0.123 0.000 1.034 25 R CB 0.215 30.569 30.300 0.089 0.000 0.993 25 R HN 0.400 8.808 8.270 0.230 0.000 0.459 26 G N 3.057 111.837 108.800 -0.033 0.000 2.184 26 G HA2 -0.246 3.619 3.960 -0.157 0.000 0.206 26 G HA3 -0.246 3.518 3.960 -0.326 0.000 0.206 26 G C -1.882 172.782 174.900 -0.394 0.000 0.995 26 G CA -0.256 44.707 45.100 -0.228 0.000 0.651 26 G HN 0.359 8.655 8.290 0.011 0.000 0.511 27 Y N -1.641 118.660 120.300 0.002 0.000 2.545 27 Y HA 0.715 5.458 4.550 -0.014 -0.202 0.348 27 Y C -1.358 174.537 175.900 -0.009 0.000 1.002 27 Y CA -1.863 56.229 58.100 -0.014 0.000 1.039 27 Y CB 4.198 42.635 38.460 -0.038 0.000 1.271 27 Y HN -0.891 7.391 8.280 0.102 0.059 0.467 28 T N 0.232 114.880 114.554 0.156 0.000 2.912 28 T HA 0.308 4.704 4.350 0.076 0.000 0.288 28 T C -0.983 173.756 174.700 0.064 0.000 1.030 28 T CA -1.376 60.773 62.100 0.082 0.000 1.020 28 T CB 1.467 70.363 68.868 0.047 0.000 1.056 28 T HN 0.688 8.929 8.240 0.175 0.105 0.480 29 L N 2.094 123.341 121.223 0.040 0.000 2.397 29 L HA 0.091 4.547 4.340 0.004 -0.113 0.271 29 L C -0.638 176.241 176.870 0.015 0.000 1.148 29 L CA -0.366 54.485 54.840 0.017 0.000 0.825 29 L CB 1.326 43.395 42.059 0.016 0.000 1.117 29 L HN 0.120 8.374 8.230 0.040 0.000 0.456 30 A N 6.090 128.913 122.820 0.004 0.000 2.252 30 A HA 0.286 4.612 4.320 0.010 0.000 0.305 30 A C 0.805 178.390 177.584 0.002 0.000 1.097 30 A CA -1.073 50.967 52.037 0.004 0.000 0.849 30 A CB 1.559 20.558 19.000 -0.002 0.000 1.142 30 A HN 0.734 8.881 8.150 -0.006 0.000 0.499 31 D N -0.424 119.978 120.400 0.002 0.000 2.160 31 D HA -0.391 4.250 4.640 0.003 0.000 0.189 31 D C 0.871 177.171 176.300 0.000 0.000 1.003 31 D CA 3.135 57.136 54.000 0.001 0.000 0.846 31 D CB -0.372 40.428 40.800 0.001 0.000 0.949 31 D HN 0.357 8.729 8.370 0.003 0.000 0.446 32 N N -2.575 116.123 118.700 -0.002 0.000 2.443 32 N HA -0.232 4.507 4.740 -0.002 0.000 0.184 32 N C 0.543 176.052 175.510 -0.002 0.000 1.037 32 N CA 0.177 53.225 53.050 -0.003 0.000 0.896 32 N CB -0.695 37.788 38.487 -0.006 0.000 0.959 32 N HN -0.294 8.084 8.380 -0.004 0.000 0.442 33 G N -0.545 108.254 108.800 -0.002 0.000 2.132 33 G HA2 -0.380 3.634 3.960 0.003 0.000 0.234 33 G HA3 -0.380 3.583 3.960 0.005 0.000 0.234 33 G C -1.245 173.654 174.900 -0.001 0.000 0.989 33 G CA 0.644 45.745 45.100 0.002 0.000 0.676 33 G HN 0.157 8.273 8.290 -0.003 0.173 0.522 34 K N -2.550 117.844 120.400 -0.011 0.000 2.567 34 K HA 0.302 4.613 4.320 -0.015 0.000 0.199 34 K C -1.005 175.568 176.600 -0.044 0.000 1.412 34 K CA 0.076 56.350 56.287 -0.021 0.000 1.020 34 K CB 2.920 35.408 32.500 -0.019 0.000 1.487 34 K HN -0.403 8.067 8.250 -0.012 -0.228 0.531 35 A N -1.892 120.903 122.820 -0.042 0.000 2.271 35 A HA 0.203 4.685 4.320 -0.089 -0.215 0.288 35 A C -1.739 175.804 177.584 -0.068 0.000 1.094 35 A CA -1.240 50.759 52.037 -0.064 0.000 0.828 35 A CB 1.849 20.822 19.000 -0.045 0.000 1.091 35 A HN -0.583 7.809 8.150 -0.029 -0.260 0.493 36 c N -0.497 118.039 118.600 -0.107 0.000 2.455 36 c HA 0.971 5.722 4.570 -0.028 -0.199 0.320 36 c C -0.563 173.534 174.090 0.011 0.000 1.226 36 c CA -0.690 55.586 56.329 -0.088 0.000 1.569 36 c CB 1.796 44.131 42.510 -0.291 0.000 2.200 36 c HN 0.270 8.418 8.230 -0.136 0.000 0.491 37 I N 3.251 123.892 120.570 0.118 0.000 2.377 37 I HA 0.499 4.743 4.170 0.123 0.000 0.293 37 I C -1.788 174.480 176.117 0.252 0.000 0.987 37 I CA -4.370 57.017 61.300 0.145 0.000 1.185 37 I CB 0.743 38.783 38.000 0.067 0.000 1.341 37 I HN 0.946 9.113 8.210 0.111 0.109 0.455 38 P HA 0.132 4.518 4.420 -0.289 -0.140 0.270 38 P C -0.806 176.463 177.300 -0.053 0.000 1.221 38 P CA 0.559 63.642 63.100 -0.028 0.000 0.788 38 P CB 0.785 32.462 31.700 -0.038 0.000 0.904 39 T N -0.442 114.036 114.554 -0.126 0.000 2.987 39 T HA 0.178 4.502 4.350 -0.044 0.000 0.248 39 T C 0.041 174.694 174.700 -0.078 0.000 0.997 39 T CA 0.818 62.872 62.100 -0.077 0.000 1.013 39 T CB 1.464 70.284 68.868 -0.080 0.000 1.077 39 T HN -0.210 7.897 8.240 -0.221 0.000 0.483 40 G N 0.567 109.303 108.800 -0.107 0.000 2.949 40 G HA2 0.326 4.240 3.960 -0.076 0.000 0.285 40 G HA3 0.326 4.247 3.960 -0.065 0.000 0.285 40 G C -2.202 172.616 174.900 -0.136 0.000 1.395 40 G CA -0.658 44.388 45.100 -0.089 0.000 0.901 40 G HN -0.494 7.706 8.290 -0.149 0.000 0.519 41 P HA -0.155 4.060 4.420 -0.341 0.000 0.215 41 P C -0.706 176.251 177.300 -0.570 0.000 1.153 41 P CA 0.953 63.807 63.100 -0.410 0.000 0.853 41 P CB 0.411 31.810 31.700 -0.501 0.000 0.788 42 Y N -0.861 119.408 120.300 -0.051 0.000 2.721 42 Y HA 0.143 4.672 4.550 -0.036 0.000 0.328 42 Y C -1.022 174.824 175.900 -0.090 0.000 1.003 42 Y CA -2.747 55.322 58.100 -0.050 0.000 1.275 42 Y CB -0.970 37.470 38.460 -0.034 0.000 1.097 42 Y HN -0.520 7.759 8.280 -0.001 0.000 0.514 43 P HA -0.020 4.211 4.420 -0.314 0.000 0.306 43 P C -1.437 175.839 177.300 -0.041 0.000 1.301 43 P CA -0.726 62.255 63.100 -0.199 0.000 0.744 43 P CB 0.787 32.303 31.700 -0.307 0.000 1.400 44 C N -3.519 115.775 119.300 -0.010 0.000 2.417 44 C HA 0.216 4.718 4.460 0.071 0.000 0.324 44 C C 0.708 175.802 174.990 0.172 0.000 1.240 44 C CA -1.349 57.726 59.018 0.095 0.000 1.632 44 C CB 1.414 29.217 27.740 0.105 0.000 2.241 44 C HN 0.261 8.434 8.230 -0.096 0.000 0.499 45 G N 3.460 112.332 108.800 0.120 0.000 2.176 45 G HA2 -0.391 3.616 3.960 0.079 0.000 0.252 45 G HA3 -0.391 3.635 3.960 0.111 0.000 0.252 45 G C -1.367 173.596 174.900 0.104 0.000 1.024 45 G CA 0.528 45.691 45.100 0.105 0.000 0.755 45 G HN 0.439 8.785 8.290 0.092 0.000 0.507 46 K N 0.296 120.763 120.400 0.112 0.000 2.345 46 K HA 0.221 4.590 4.320 0.083 0.000 0.255 46 K C -0.318 176.334 176.600 0.086 0.000 0.934 46 K CA -1.057 55.290 56.287 0.101 0.000 0.801 46 K CB 1.090 33.666 32.500 0.126 0.000 1.137 46 K HN -0.106 8.211 8.250 0.112 0.000 0.424 47 Q N 2.458 122.298 119.800 0.066 0.000 2.395 47 Q HA -0.025 4.348 4.340 0.056 0.000 0.271 47 Q C 0.247 176.298 176.000 0.083 0.000 1.026 47 Q CA 0.334 56.174 55.803 0.061 0.000 0.900 47 Q CB 0.540 29.305 28.738 0.044 0.000 1.266 47 Q HN 0.139 8.443 8.270 0.057 0.000 0.430 48 T N 0.522 115.132 114.554 0.093 0.000 3.455 48 T HA -0.016 4.450 4.350 0.195 0.000 0.286 48 T C -0.842 173.922 174.700 0.106 0.000 1.157 48 T CA -0.018 62.173 62.100 0.152 0.000 1.090 48 T CB -0.797 68.171 68.868 0.166 0.000 1.112 48 T HN 0.242 8.523 8.240 0.070 0.000 0.779 49 L N 6.658 127.929 121.223 0.079 0.000 2.276 49 L HA 0.089 4.458 4.340 0.048 0.000 0.286 49 L C 0.067 176.965 176.870 0.046 0.000 1.061 49 L CA -0.135 54.735 54.840 0.051 0.000 0.807 49 L CB -0.251 41.828 42.059 0.034 0.000 1.177 49 L HN -0.142 8.107 8.230 0.077 0.027 0.429 50 E N 2.423 122.650 120.200 0.044 0.000 8.078 50 E HA -0.322 4.047 4.350 0.032 0.000 0.466 50 E C -0.841 175.796 176.600 0.061 0.000 0.790 50 E CA 0.092 56.514 56.400 0.036 0.000 1.391 50 E CB 0.891 30.600 29.700 0.014 0.000 0.986 50 E HN 0.318 8.704 8.360 0.043 0.000 0.262 51 R N 0.000 120.535 120.500 0.058 0.000 2.786 51 R HA 0.000 4.380 4.340 0.066 0.000 0.208 51 R CA 0.000 56.152 56.100 0.087 0.000 0.921 51 R CB 0.000 30.342 30.300 0.070 0.000 0.687 51 R HN 0.000 8.294 8.270 0.041 0.000 0.535