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 1k9r_1_A DATA FIRST_RESID 5 DATA SEQUENCE FEIPDDVPLP AGWEMAKTSS GQRYFLNHID QTTTWQDPRK 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 5 F HA 0.000 4.520 4.527 -0.012 0.000 0.279 5 F C 0.000 175.791 175.800 -0.015 0.000 0.967 5 F CA 0.000 57.992 58.000 -0.013 0.000 1.383 5 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 6 E N 2.262 122.538 120.200 0.126 0.000 8.642 6 E HA -0.163 4.214 4.350 0.044 0.000 0.164 6 E C -1.600 175.054 176.600 0.091 0.000 1.456 6 E CA 0.291 56.756 56.400 0.109 0.000 2.535 6 E CB 0.431 30.244 29.700 0.189 0.000 1.326 6 E HN -0.098 8.250 8.360 -0.019 0.000 0.431 7 I N 1.198 121.801 120.570 0.056 0.000 2.460 7 I HA 0.243 4.427 4.170 0.024 0.000 0.298 7 I C -1.341 174.789 176.117 0.022 0.000 0.989 7 I CA -1.873 59.443 61.300 0.027 0.000 1.173 7 I CB 0.437 38.442 38.000 0.008 0.000 1.338 7 I HN 0.316 8.557 8.210 0.051 0.000 0.456 8 P HA 0.277 4.695 4.420 -0.003 0.000 0.277 8 P C -1.601 175.693 177.300 -0.010 0.000 1.276 8 P CA -0.656 62.440 63.100 -0.007 0.000 0.788 8 P CB 1.172 32.860 31.700 -0.020 0.000 1.114 9 D N -0.603 119.789 120.400 -0.013 0.000 2.739 9 D HA 0.100 4.733 4.640 -0.011 0.000 0.335 9 D C -1.274 175.018 176.300 -0.015 0.000 1.216 9 D CA 0.328 54.322 54.000 -0.011 0.000 0.808 9 D CB 0.628 41.425 40.800 -0.006 0.000 1.121 9 D HN -0.059 8.301 8.370 -0.016 0.000 0.499 10 D N 0.103 120.491 120.400 -0.021 0.000 3.054 10 D HA 0.169 4.800 4.640 -0.015 0.000 0.209 10 D C -1.470 174.816 176.300 -0.022 0.000 1.527 10 D CA 0.989 54.977 54.000 -0.020 0.000 1.427 10 D CB 1.198 41.983 40.800 -0.025 0.000 1.059 10 D HN 0.176 8.531 8.370 -0.026 0.000 0.243 11 V N 0.300 120.193 119.914 -0.035 0.000 2.888 11 V HA 0.380 4.485 4.120 -0.025 0.000 0.309 11 V C -1.959 174.090 176.094 -0.074 0.000 1.114 11 V CA -3.992 58.284 62.300 -0.039 0.000 0.940 11 V CB 2.347 34.151 31.823 -0.032 0.000 1.021 11 V HN -0.433 7.731 8.190 -0.042 0.000 0.426 12 P HA 0.031 4.360 4.420 -0.151 0.000 0.214 12 P C -1.552 175.600 177.300 -0.246 0.000 1.162 12 P CA 0.931 63.944 63.100 -0.144 0.000 0.871 12 P CB 0.873 32.516 31.700 -0.095 0.000 0.783 13 L N -4.784 116.311 121.223 -0.213 0.000 2.354 13 L HA 0.365 4.346 4.340 -0.599 0.000 0.269 13 L C -1.927 174.829 176.870 -0.190 0.000 1.005 13 L CA -3.090 51.516 54.840 -0.389 0.000 0.819 13 L CB 1.346 43.199 42.059 -0.344 0.000 1.311 13 L HN -0.494 7.675 8.230 -0.102 0.000 0.423 14 P HA 0.059 4.482 4.420 0.004 0.000 0.312 14 P C -1.384 176.041 177.300 0.209 0.000 1.307 14 P CA -0.813 62.301 63.100 0.024 0.000 0.738 14 P CB 0.507 32.241 31.700 0.057 0.000 1.422 15 A N -1.432 121.511 122.820 0.205 0.000 2.327 15 A HA -0.035 4.383 4.320 0.162 0.000 0.255 15 A C 0.834 178.575 177.584 0.263 0.000 1.099 15 A CA 0.605 52.757 52.037 0.191 0.000 0.801 15 A CB 0.286 19.350 19.000 0.107 0.000 1.062 15 A HN -0.094 8.148 8.150 0.153 0.000 0.496 16 G N -1.531 107.355 108.800 0.143 0.000 2.168 16 G HA2 -0.311 3.646 3.960 -0.006 0.000 0.257 16 G HA3 -0.311 3.665 3.960 0.027 0.000 0.257 16 G C -0.716 174.193 174.900 0.015 0.000 0.997 16 G CA 0.580 45.713 45.100 0.055 0.000 0.708 16 G HN 0.335 8.683 8.290 0.098 0.000 0.520 17 W N -2.091 119.261 121.300 0.086 0.000 2.666 17 W HA 0.353 5.214 4.660 0.119 -0.130 0.334 17 W C -0.875 175.695 176.519 0.085 0.000 1.051 17 W CA -1.373 56.033 57.345 0.102 0.000 1.224 17 W CB 2.719 32.235 29.460 0.092 0.000 1.405 17 W HN -0.785 7.557 8.180 0.359 0.054 0.513 18 E N 3.476 123.847 120.200 0.285 0.000 2.460 18 E HA 0.381 4.805 4.350 0.124 0.000 0.249 18 E C -0.820 175.741 176.600 -0.066 0.000 0.962 18 E CA -1.286 55.181 56.400 0.111 0.000 0.787 18 E CB 2.275 32.011 29.700 0.059 0.000 1.341 18 E HN 0.334 8.847 8.360 0.255 0.000 0.407 19 M N 2.381 121.939 119.600 -0.069 0.000 2.356 19 M HA 0.072 4.076 4.480 -1.081 -0.172 0.348 19 M C -1.156 174.748 176.300 -0.660 0.000 1.595 19 M CA 0.637 55.579 55.300 -0.597 0.000 1.095 19 M CB -0.801 31.597 32.600 -0.336 0.000 1.963 19 M HN 0.226 8.572 8.290 0.094 0.000 0.459 20 A N 5.287 127.446 122.820 -1.103 0.000 2.686 20 A HA 0.561 4.639 4.320 -0.404 0.000 0.263 20 A C -2.650 174.574 177.584 -0.600 0.000 1.264 20 A CA -0.980 50.596 52.037 -0.769 0.000 0.799 20 A CB 3.528 22.117 19.000 -0.685 0.000 1.363 20 A HN 0.677 7.721 8.150 -1.659 0.111 0.507 21 K N -2.908 117.519 120.400 0.044 0.000 2.324 21 K HA 0.846 5.484 4.320 0.261 -0.161 0.253 21 K C -1.108 175.751 176.600 0.432 0.000 0.932 21 K CA -1.221 55.233 56.287 0.279 0.000 0.799 21 K CB 3.202 35.770 32.500 0.113 0.000 1.154 21 K HN 0.032 8.365 8.250 0.139 0.000 0.425 22 T N 2.126 116.877 114.554 0.328 0.000 2.573 22 T HA 0.272 4.586 4.350 -0.061 0.000 0.259 22 T C -0.101 174.687 174.700 0.147 0.000 0.886 22 T CA -1.875 60.224 62.100 -0.000 0.000 1.110 22 T CB 2.070 70.634 68.868 -0.507 0.000 1.421 22 T HN 0.375 8.868 8.240 0.421 0.000 0.523 23 S N -0.637 115.145 115.700 0.138 0.000 4.159 23 S HA -0.345 4.222 4.470 0.162 0.000 0.538 23 S C 0.040 174.708 174.600 0.113 0.000 1.759 23 S CA 2.710 61.027 58.200 0.195 0.000 4.135 23 S CB -0.442 62.971 63.200 0.354 0.000 0.922 23 S HN 0.351 8.676 8.310 0.025 0.000 0.455 24 S N 1.091 116.861 115.700 0.117 0.000 3.050 24 S HA 0.172 4.679 4.470 0.061 0.000 0.261 24 S C -1.455 173.191 174.600 0.077 0.000 1.057 24 S CA 0.818 59.062 58.200 0.074 0.000 1.012 24 S CB 2.756 65.987 63.200 0.051 0.000 0.919 24 S HN 0.120 8.523 8.310 0.155 0.000 0.429 25 G N 0.083 108.937 108.800 0.091 0.000 5.252 25 G HA2 0.212 4.220 3.960 0.079 0.000 0.214 25 G HA3 0.212 4.207 3.960 0.059 0.000 0.214 25 G C -1.516 173.449 174.900 0.108 0.000 0.817 25 G CA 0.444 45.593 45.100 0.082 0.000 0.715 25 G HN -0.166 8.184 8.290 0.101 0.000 0.480 26 Q N 0.074 119.980 119.800 0.177 0.000 2.356 26 Q HA 0.307 4.750 4.340 0.171 0.000 0.270 26 Q C -1.376 174.804 176.000 0.300 0.000 1.058 26 Q CA -0.788 55.158 55.803 0.239 0.000 0.802 26 Q CB 3.495 32.406 28.738 0.288 0.000 1.303 26 Q HN -0.667 7.726 8.270 0.205 0.000 0.444 27 R N 4.971 125.603 120.500 0.221 0.000 2.267 27 R HA 0.369 4.865 4.340 -0.014 -0.165 0.319 27 R C -0.059 176.269 176.300 0.047 0.000 1.067 27 R CA 0.090 56.214 56.100 0.039 0.000 0.936 27 R CB 0.375 30.644 30.300 -0.052 0.000 1.006 27 R HN 0.457 8.850 8.270 0.206 0.000 0.452 28 Y N 1.446 121.601 120.300 -0.242 0.000 2.654 28 Y HA 0.293 4.948 4.550 0.176 0.000 0.328 28 Y C -1.939 173.541 175.900 -0.700 0.000 1.174 28 Y CA -2.984 54.978 58.100 -0.231 0.000 1.293 28 Y CB 2.306 40.542 38.460 -0.373 0.000 1.464 28 Y HN 0.636 8.700 8.280 -0.177 0.110 0.559 29 F N -2.444 117.520 119.950 0.024 0.000 2.532 29 F HA 0.176 4.734 4.527 -0.134 -0.112 0.365 29 F C -1.039 174.887 175.800 0.209 0.000 1.112 29 F CA -1.478 56.588 58.000 0.111 0.000 1.082 29 F CB 1.428 40.657 39.000 0.381 0.000 1.319 29 F HN 0.641 9.135 8.300 0.509 0.112 0.457 30 L N 6.025 127.246 121.223 -0.003 0.000 2.678 30 L HA -0.046 4.550 4.340 0.215 -0.127 0.276 30 L C -1.057 175.654 176.870 -0.266 0.000 1.142 30 L CA -0.883 54.000 54.840 0.071 0.000 0.961 30 L CB -0.630 41.475 42.059 0.075 0.000 1.291 30 L HN 0.226 8.187 8.230 -0.448 0.000 0.476 31 N N 7.198 125.552 118.700 -0.577 0.000 2.402 31 N HA -0.085 3.390 4.740 -2.108 0.000 0.259 31 N C -0.082 175.046 175.510 -0.637 0.000 1.167 31 N CA 0.284 52.614 53.050 -1.199 0.000 0.949 31 N CB 0.295 38.138 38.487 -1.073 0.000 1.212 31 N HN 0.687 8.742 8.380 -0.356 0.110 0.493 32 H N 8.395 127.139 119.070 -0.544 0.000 2.482 32 H HA -0.013 4.412 4.556 -0.218 0.000 0.286 32 H C 1.763 176.944 175.328 -0.244 0.000 1.017 32 H CA 2.578 58.457 56.048 -0.282 0.000 1.322 32 H CB 0.651 30.301 29.762 -0.186 0.000 1.426 32 H HN 1.051 8.945 8.280 -0.493 0.090 0.546 33 I N -3.672 116.792 120.570 -0.177 0.000 2.194 33 I HA -0.348 3.808 4.170 -0.023 0.000 0.246 33 I C 0.919 176.993 176.117 -0.072 0.000 1.093 33 I CA 2.719 63.968 61.300 -0.086 0.000 1.355 33 I CB 0.216 38.172 38.000 -0.074 0.000 1.046 33 I HN -0.638 7.319 8.210 -0.381 0.024 0.413 34 D N -1.292 119.028 120.400 -0.133 0.000 2.563 34 D HA 0.125 4.733 4.640 -0.054 0.000 0.237 34 D C -1.209 175.015 176.300 -0.126 0.000 1.282 34 D CA -1.296 52.650 54.000 -0.091 0.000 0.816 34 D CB 1.658 42.422 40.800 -0.061 0.000 1.066 34 D HN 0.093 8.832 8.370 -0.236 -0.511 0.501 35 Q N -2.199 117.490 119.800 -0.184 0.000 2.398 35 Q HA -0.336 3.857 4.340 -0.314 -0.042 0.355 35 Q C -1.248 174.634 176.000 -0.197 0.000 1.334 35 Q CA 1.744 57.416 55.803 -0.219 0.000 0.993 35 Q CB -2.283 26.367 28.738 -0.145 0.000 1.112 35 Q HN 0.295 8.339 8.270 -0.197 0.107 0.305 36 T N -1.185 113.226 114.554 -0.239 0.000 2.677 36 T HA 0.313 4.572 4.350 -0.152 0.000 0.305 36 T C -2.112 172.486 174.700 -0.170 0.000 1.569 36 T CA -1.176 60.818 62.100 -0.177 0.000 0.984 36 T CB 2.765 71.554 68.868 -0.132 0.000 1.629 36 T HN 0.187 8.148 8.240 -0.311 0.093 0.494 37 T N -1.525 112.952 114.554 -0.127 0.000 2.949 37 T HA 0.564 5.157 4.350 0.098 -0.184 0.300 37 T C -1.210 173.439 174.700 -0.086 0.000 0.988 37 T CA -1.309 60.753 62.100 -0.063 0.000 0.993 37 T CB 2.121 70.806 68.868 -0.304 0.000 0.984 37 T HN -0.001 8.162 8.240 -0.129 0.000 0.442 38 T N 4.481 119.121 114.554 0.143 0.000 2.863 38 T HA 0.387 4.678 4.350 -0.098 0.000 0.285 38 T C 0.579 175.431 174.700 0.253 0.000 1.009 38 T CA -2.695 59.474 62.100 0.116 0.000 0.989 38 T CB 2.388 71.449 68.868 0.322 0.000 1.004 38 T HN 0.119 8.575 8.240 0.360 0.000 0.455 39 W N 5.194 126.719 121.300 0.376 0.000 2.388 39 W HA -0.048 4.933 4.660 0.535 0.000 0.294 39 W C 0.124 176.889 176.519 0.409 0.000 1.212 39 W CA 1.605 59.208 57.345 0.429 0.000 1.271 39 W CB 0.059 29.664 29.460 0.242 0.000 1.126 39 W HN 0.530 8.736 8.180 0.042 0.000 0.535 40 Q N -2.582 117.429 119.800 0.351 0.000 2.194 40 Q HA 0.071 4.333 4.340 -0.131 0.000 0.245 40 Q C -1.191 174.595 176.000 -0.355 0.000 0.993 40 Q CA -1.059 54.718 55.803 -0.043 0.000 0.930 40 Q CB 2.484 31.240 28.738 0.030 0.000 1.238 40 Q HN -0.525 7.968 8.270 0.390 0.011 0.486 41 D N -2.340 117.713 120.400 -0.577 0.000 2.229 41 D HA 0.155 4.264 4.640 -0.885 0.000 0.249 41 D C -0.868 175.157 176.300 -0.459 0.000 1.027 41 D CA -2.439 51.130 54.000 -0.718 0.000 0.923 41 D CB -0.064 40.267 40.800 -0.782 0.000 1.174 41 D HN -0.134 7.943 8.370 -0.488 0.000 0.443 42 P HA -0.107 4.220 4.420 -0.156 0.000 0.225 42 P C -0.755 176.404 177.300 -0.236 0.000 1.156 42 P CA 0.827 63.758 63.100 -0.282 0.000 0.787 42 P CB 0.839 32.397 31.700 -0.238 0.000 0.802 43 R N -0.991 119.324 120.500 -0.308 0.000 2.476 43 R HA 0.209 4.460 4.340 -0.147 0.000 0.305 43 R C -1.839 174.341 176.300 -0.199 0.000 0.965 43 R CA -0.541 55.435 56.100 -0.207 0.000 0.867 43 R CB 1.949 32.130 30.300 -0.199 0.000 1.176 43 R HN -0.252 7.741 8.270 -0.444 0.011 0.447 44 K N 0.000 120.317 120.400 -0.138 0.000 2.780 44 K HA 0.000 4.234 4.320 -0.143 0.000 0.191 44 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 44 K CB 0.000 32.441 32.500 -0.099 0.000 1.064 44 K HN 0.000 8.184 8.250 -0.111 0.000 0.543