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 1lir_1_A DATA FIRST_RESID 2 DATA SEQUENCE FTQEScTASN QcWSIcKRLH NTNRGKcMNK KcRcYS 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 2 F HA 0.000 4.537 4.527 0.017 0.000 0.279 2 F C 0.000 175.825 175.800 0.041 0.000 0.967 2 F CA 0.000 58.013 58.000 0.021 0.000 1.383 2 F CB 0.000 39.010 39.000 0.016 0.000 1.145 3 T N 3.832 117.918 114.554 -0.781 0.000 2.807 3 T HA 0.383 4.488 4.350 -0.409 0.000 0.277 3 T C -1.705 172.466 174.700 -0.882 0.000 1.006 3 T CA -1.171 60.565 62.100 -0.607 0.000 1.006 3 T CB 2.531 71.248 68.868 -0.252 0.000 1.274 3 T HN 0.298 8.066 8.240 -0.786 0.000 0.569 4 Q N -3.304 116.241 119.800 -0.425 0.000 2.268 4 Q HA 0.151 4.295 4.340 -0.328 0.000 0.289 4 Q C -0.818 175.078 176.000 -0.173 0.000 0.893 4 Q CA -0.964 54.674 55.803 -0.275 0.000 1.057 4 Q CB -0.291 28.360 28.738 -0.145 0.000 1.173 4 Q HN 0.018 8.116 8.270 -0.287 0.000 0.449 5 E N 0.750 120.833 120.200 -0.195 0.000 2.222 5 E HA 0.153 4.451 4.350 -0.086 0.000 0.272 5 E C -1.321 175.228 176.600 -0.084 0.000 0.982 5 E CA -1.579 54.754 56.400 -0.112 0.000 0.842 5 E CB 2.771 32.410 29.700 -0.101 0.000 1.144 5 E HN -0.500 7.573 8.360 -0.293 0.111 0.397 6 S N 1.894 117.562 115.700 -0.053 0.000 2.565 6 S HA 0.294 4.916 4.470 -0.027 -0.168 0.290 6 S C -0.455 174.124 174.600 -0.035 0.000 1.150 6 S CA -0.973 57.206 58.200 -0.035 0.000 1.058 6 S CB 1.842 65.026 63.200 -0.028 0.000 1.032 6 S HN 0.176 8.456 8.310 -0.050 0.000 0.510 7 c N -2.419 116.162 118.600 -0.031 0.000 3.108 7 c HA 0.816 5.491 4.570 -0.054 -0.137 0.321 7 c C 0.008 174.069 174.090 -0.048 0.000 1.357 7 c CA -2.068 54.233 56.329 -0.047 0.000 1.562 7 c CB 4.018 46.495 42.510 -0.054 0.000 2.003 7 c HN -0.409 7.717 8.230 -0.021 0.091 0.460 8 T N 1.982 116.496 114.554 -0.067 0.000 3.058 8 T HA 0.095 4.415 4.350 -0.050 0.000 0.247 8 T C -0.611 174.037 174.700 -0.087 0.000 0.987 8 T CA 1.131 63.192 62.100 -0.065 0.000 1.062 8 T CB 1.629 70.458 68.868 -0.065 0.000 1.048 8 T HN 0.295 8.655 8.240 -0.085 -0.170 0.468 9 A N -0.976 121.767 122.820 -0.129 0.000 2.532 9 A HA 0.387 4.623 4.320 -0.140 0.000 0.290 9 A C -1.374 176.052 177.584 -0.263 0.000 1.143 9 A CA -1.008 50.920 52.037 -0.180 0.000 0.728 9 A CB 1.894 20.768 19.000 -0.209 0.000 1.317 9 A HN -0.808 7.408 8.150 -0.133 -0.146 0.414 10 S N -0.237 115.272 115.700 -0.319 0.000 2.357 10 S HA -0.362 4.014 4.470 -0.264 -0.065 0.221 10 S C 1.528 175.478 174.600 -1.082 0.000 1.031 10 S CA 2.813 60.767 58.200 -0.409 0.000 0.982 10 S CB 0.175 63.253 63.200 -0.204 0.000 0.853 10 S HN 0.368 8.521 8.310 -0.262 0.000 0.458 11 N N -0.564 117.377 118.700 -1.266 0.000 2.192 11 N HA -0.322 1.684 4.740 -4.558 0.000 0.188 11 N C 2.038 176.891 175.510 -1.094 0.000 1.013 11 N CA 3.322 55.159 53.050 -2.023 0.000 0.863 11 N CB -0.442 37.468 38.487 -0.962 0.000 0.990 11 N HN 0.325 8.241 8.380 -0.772 0.000 0.430 12 Q N -1.022 118.413 119.800 -0.609 0.000 2.204 12 Q HA -0.084 4.141 4.340 -0.192 0.000 0.198 12 Q C 1.973 177.857 176.000 -0.193 0.000 0.946 12 Q CA 2.618 58.255 55.803 -0.276 0.000 0.859 12 Q CB 0.065 28.689 28.738 -0.191 0.000 0.946 12 Q HN 0.052 7.830 8.270 -0.577 0.147 0.474 13 c N 1.772 120.218 118.600 -0.257 0.000 2.410 13 c HA -0.250 4.289 4.570 -0.051 0.000 0.281 13 c C 2.203 176.335 174.090 0.069 0.000 1.318 13 c CA 3.468 59.742 56.329 -0.090 0.000 1.776 13 c CB -1.934 40.525 42.510 -0.085 0.000 1.942 13 c HN -0.113 7.685 8.230 -0.378 0.205 0.508 14 W N -0.775 120.516 121.300 -0.015 0.000 2.355 14 W HA -0.372 4.281 4.660 -0.012 0.000 0.309 14 W C 2.533 179.050 176.519 -0.004 0.000 1.206 14 W CA 1.939 59.278 57.345 -0.009 0.000 1.284 14 W CB -1.814 27.644 29.460 -0.003 0.000 1.145 14 W HN 0.176 8.135 8.180 -0.307 0.036 0.502 15 S N -0.549 115.285 115.700 0.222 0.000 2.374 15 S HA -0.355 4.193 4.470 0.131 0.000 0.227 15 S C 2.701 177.346 174.600 0.073 0.000 1.037 15 S CA 3.501 61.772 58.200 0.118 0.000 1.024 15 S CB -0.496 62.742 63.200 0.065 0.000 0.861 15 S HN -0.543 7.800 8.310 0.195 0.083 0.456 16 I N 1.603 122.206 120.570 0.056 0.000 2.286 16 I HA -0.288 3.889 4.170 0.010 0.000 0.248 16 I C 0.807 176.951 176.117 0.044 0.000 1.115 16 I CA 2.450 63.767 61.300 0.028 0.000 1.392 16 I CB -0.254 37.751 38.000 0.008 0.000 1.065 16 I HN -0.597 7.562 8.210 0.053 0.083 0.418 17 c N -2.538 116.115 118.600 0.088 0.000 2.432 17 c HA -0.175 4.462 4.570 0.112 0.000 0.280 17 c C 1.910 176.050 174.090 0.084 0.000 1.353 17 c CA 1.058 57.451 56.329 0.107 0.000 1.766 17 c CB -1.382 41.211 42.510 0.138 0.000 1.924 17 c HN -0.166 8.025 8.230 0.115 0.108 0.509 18 K N 0.660 121.104 120.400 0.074 0.000 2.097 18 K HA -0.254 4.232 4.320 0.051 -0.136 0.205 18 K C 2.005 178.614 176.600 0.015 0.000 1.050 18 K CA 2.776 59.092 56.287 0.049 0.000 0.938 18 K CB -0.202 32.333 32.500 0.058 0.000 0.718 18 K HN 0.189 8.354 8.250 0.092 0.141 0.442 19 R N -3.698 116.804 120.500 0.003 0.000 2.388 19 R HA 0.043 4.365 4.340 -0.030 0.000 0.247 19 R C -0.127 176.126 176.300 -0.079 0.000 0.931 19 R CA 1.175 57.257 56.100 -0.030 0.000 1.082 19 R CB -0.691 29.597 30.300 -0.019 0.000 1.135 19 R HN -0.509 7.664 8.270 0.018 0.108 0.525 20 L N -0.430 120.734 121.223 -0.097 0.000 2.783 20 L HA 0.131 4.296 4.340 -0.291 0.000 0.174 20 L C 0.279 176.807 176.870 -0.570 0.000 1.235 20 L CA 1.298 55.984 54.840 -0.256 0.000 0.862 20 L CB 2.395 44.430 42.059 -0.040 0.000 1.249 20 L HN -0.659 7.321 8.230 -0.038 0.228 0.518 21 H N -3.184 115.901 119.070 0.026 0.000 2.624 21 H HA 0.300 4.872 4.556 0.026 0.000 0.233 21 H C -1.174 174.174 175.328 0.033 0.000 1.376 21 H CA -1.410 54.657 56.048 0.032 0.000 1.137 21 H CB -0.312 29.478 29.762 0.046 0.000 1.867 21 H HN -0.288 7.929 8.280 0.056 0.096 0.547 22 N N 0.245 118.981 118.700 0.059 0.000 2.730 22 N HA -0.430 4.453 4.740 0.031 -0.125 0.266 22 N C -1.073 174.472 175.510 0.059 0.000 0.949 22 N CA 1.035 54.113 53.050 0.046 0.000 0.829 22 N CB -1.281 37.226 38.487 0.032 0.000 0.916 22 N HN 0.143 8.523 8.380 0.000 0.000 0.558 23 T N -4.159 110.440 114.554 0.075 0.000 2.916 23 T HA 0.230 4.602 4.350 0.036 0.000 0.292 23 T C -1.591 173.136 174.700 0.045 0.000 1.064 23 T CA -1.906 60.230 62.100 0.061 0.000 1.011 23 T CB 2.308 71.235 68.868 0.098 0.000 1.152 23 T HN -0.477 7.681 8.240 0.087 0.135 0.510 24 N N -0.348 118.336 118.700 -0.026 0.000 2.194 24 N HA 0.041 4.798 4.740 0.028 0.000 0.231 24 N C -0.587 174.700 175.510 -0.371 0.000 1.247 24 N CA 0.075 53.042 53.050 -0.140 0.000 0.884 24 N CB 0.449 38.801 38.487 -0.225 0.000 1.146 24 N HN 0.284 8.640 8.380 -0.040 0.000 0.516 25 R N -0.689 119.743 120.500 -0.114 0.000 3.050 25 R HA 0.191 4.430 4.340 -0.168 0.000 0.275 25 R C -1.460 174.823 176.300 -0.029 0.000 1.373 25 R CA -1.261 54.810 56.100 -0.048 0.000 1.612 25 R CB -1.148 29.229 30.300 0.128 0.000 1.218 25 R HN -0.170 8.010 8.270 -0.015 0.081 0.621 26 G N -0.448 108.454 108.800 0.170 0.000 2.498 26 G HA2 0.635 4.602 3.960 -0.180 0.000 0.312 26 G HA3 0.635 4.710 3.960 0.192 0.000 0.312 26 G C -2.408 172.588 174.900 0.160 0.000 1.230 26 G CA -1.149 44.013 45.100 0.103 0.000 0.968 26 G HN -0.608 7.879 8.290 0.409 0.048 0.481 27 K N -1.393 119.000 120.400 -0.011 0.000 2.375 27 K HA 0.587 4.928 4.320 0.036 0.000 0.249 27 K C -1.799 174.796 176.600 -0.008 0.000 0.942 27 K CA -2.463 53.823 56.287 -0.001 0.000 0.806 27 K CB 3.973 36.456 32.500 -0.028 0.000 1.227 27 K HN 0.332 8.537 8.250 -0.076 0.000 0.430 28 c N 4.192 122.776 118.600 -0.028 0.000 2.273 28 c HA 0.784 5.530 4.570 -0.000 -0.177 0.328 28 c C -0.455 173.635 174.090 -0.001 0.000 1.275 28 c CA -1.495 54.821 56.329 -0.023 0.000 1.704 28 c CB 0.054 42.521 42.510 -0.071 0.000 2.326 28 c HN 0.259 8.465 8.230 -0.040 0.000 0.517 29 M N 7.790 127.408 119.600 0.031 0.000 2.327 29 M HA 0.324 4.811 4.480 0.011 0.000 0.298 29 M C -0.839 175.488 176.300 0.045 0.000 1.065 29 M CA -0.923 54.395 55.300 0.029 0.000 0.916 29 M CB 3.514 36.129 32.600 0.024 0.000 1.630 29 M HN 0.701 9.026 8.290 0.057 0.000 0.442 30 N N 4.876 123.591 118.700 0.026 0.000 2.696 30 N HA -0.398 4.350 4.740 0.015 0.000 0.271 30 N C -0.449 175.081 175.510 0.034 0.000 0.997 30 N CA 1.269 54.335 53.050 0.027 0.000 0.801 30 N CB -0.850 37.658 38.487 0.035 0.000 0.913 30 N HN 0.639 9.027 8.380 0.013 0.000 0.557 31 K N -7.657 112.752 120.400 0.016 0.000 3.264 31 K HA -0.407 4.007 4.320 -0.008 -0.099 0.267 31 K C -1.110 175.498 176.600 0.014 0.000 0.886 31 K CA 1.477 57.766 56.287 0.005 0.000 0.665 31 K CB -3.087 29.411 32.500 -0.003 0.000 1.447 31 K HN 0.316 8.570 8.250 0.007 0.000 0.464 32 K N -3.771 116.653 120.400 0.040 0.000 2.477 32 K HA 0.596 5.120 4.320 0.007 -0.200 0.255 32 K C -1.926 174.721 176.600 0.077 0.000 0.952 32 K CA -1.371 54.950 56.287 0.058 0.000 0.826 32 K CB 4.969 37.558 32.500 0.148 0.000 1.331 32 K HN -0.295 7.861 8.250 0.047 0.123 0.437 33 c N 2.117 120.735 118.600 0.030 0.000 2.355 33 c HA 0.779 5.541 4.570 0.059 -0.156 0.332 33 c C -1.697 172.466 174.090 0.121 0.000 1.255 33 c CA -2.152 54.207 56.329 0.049 0.000 1.792 33 c CB 2.574 45.083 42.510 -0.001 0.000 2.300 33 c HN 0.458 8.665 8.230 -0.039 0.000 0.515 34 R N 5.245 125.845 120.500 0.167 0.000 2.534 34 R HA 0.524 5.099 4.340 0.392 0.000 0.301 34 R C -1.968 174.339 176.300 0.012 0.000 0.961 34 R CA -1.864 54.378 56.100 0.236 0.000 0.871 34 R CB 3.252 33.676 30.300 0.207 0.000 1.170 34 R HN 0.278 8.605 8.270 0.096 0.000 0.446 35 c N 3.340 121.954 118.600 0.022 0.000 2.913 35 c HA 0.546 5.135 4.570 -0.171 -0.122 0.322 35 c C -0.938 173.154 174.090 0.004 0.000 1.292 35 c CA -1.015 55.285 56.329 -0.049 0.000 1.649 35 c CB 3.726 46.294 42.510 0.097 0.000 2.139 35 c HN 0.480 8.776 8.230 0.111 0.000 0.475 36 Y N -0.624 119.713 120.300 0.061 0.000 2.631 36 Y HA 0.202 4.754 4.550 0.003 0.000 0.328 36 Y C -0.302 175.602 175.900 0.006 0.000 1.118 36 Y CA -2.906 55.206 58.100 0.020 0.000 1.206 36 Y CB 1.548 40.022 38.460 0.023 0.000 1.337 36 Y HN -0.178 8.152 8.280 0.083 0.000 0.515 37 S N 0.000 115.795 115.700 0.158 0.000 2.498 37 S HA 0.000 4.492 4.470 0.036 0.000 0.327 37 S CA 0.000 58.245 58.200 0.075 0.000 1.107 37 S CB 0.000 63.241 63.200 0.068 0.000 0.593 37 S HN 0.000 8.399 8.310 0.148 0.000 0.517