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 2bmt_1_A DATA FIRST_RESID 2 DATA SEQUENCE FTNVScSASS QcWPVcKKLF GTYRGKcMNS 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 4.499 4.527 -0.046 0.000 0.279 2 F C 0.000 175.880 175.800 0.134 0.000 0.967 2 F CA 0.000 58.001 58.000 0.002 0.000 1.383 2 F CB 0.000 39.012 39.000 0.020 0.000 1.145 3 T N -1.288 113.522 114.554 0.426 0.000 2.773 3 T HA 0.300 4.819 4.350 0.281 0.000 0.278 3 T C -1.929 172.861 174.700 0.150 0.000 1.011 3 T CA -2.051 60.207 62.100 0.265 0.000 1.014 3 T CB 3.010 71.999 68.868 0.201 0.000 1.293 3 T HN 0.222 8.807 8.240 0.576 0.000 0.554 4 N N -0.716 118.034 118.700 0.083 0.000 2.291 4 N HA 0.190 4.940 4.740 0.017 0.000 0.244 4 N C -1.135 174.383 175.510 0.015 0.000 1.216 4 N CA -0.851 52.218 53.050 0.031 0.000 0.879 4 N CB 0.690 39.188 38.487 0.019 0.000 1.167 4 N HN 0.139 8.566 8.380 0.079 0.000 0.515 5 V N -3.059 116.869 119.914 0.024 0.000 2.769 5 V HA 0.356 4.474 4.120 -0.003 0.000 0.312 5 V C -1.350 174.746 176.094 0.003 0.000 1.061 5 V CA -2.729 59.574 62.300 0.005 0.000 0.931 5 V CB 2.873 34.696 31.823 0.000 0.000 1.010 5 V HN -0.898 7.267 8.190 0.047 0.053 0.433 6 S N 2.179 117.874 115.700 -0.008 0.000 2.585 6 S HA 0.088 4.732 4.470 -0.007 -0.178 0.273 6 S C 0.052 174.640 174.600 -0.020 0.000 1.339 6 S CA 0.470 58.663 58.200 -0.012 0.000 1.028 6 S CB 0.568 63.758 63.200 -0.017 0.000 0.906 6 S HN 0.130 8.433 8.310 -0.011 0.000 0.528 7 c N 2.497 121.082 118.600 -0.024 0.000 2.707 7 c HA 0.315 4.850 4.570 -0.058 0.000 0.313 7 c C -1.389 172.671 174.090 -0.050 0.000 1.209 7 c CA -2.786 53.516 56.329 -0.046 0.000 1.635 7 c CB 3.150 45.629 42.510 -0.051 0.000 2.206 7 c HN 0.213 8.299 8.230 -0.016 0.135 0.485 8 S N 0.402 116.059 115.700 -0.071 0.000 2.711 8 S HA 0.034 4.474 4.470 -0.050 0.000 0.247 8 S C -0.988 173.557 174.600 -0.092 0.000 1.079 8 S CA -0.902 57.258 58.200 -0.066 0.000 1.050 8 S CB -0.863 62.301 63.200 -0.060 0.000 0.885 8 S HN 0.150 8.406 8.310 -0.091 0.000 0.498 9 A N 0.651 123.405 122.820 -0.111 0.000 2.563 9 A HA -0.079 4.180 4.320 -0.102 0.000 0.527 9 A C -1.783 175.654 177.584 -0.246 0.000 0.593 9 A CA 0.145 52.093 52.037 -0.149 0.000 0.401 9 A CB -0.554 18.345 19.000 -0.169 0.000 2.825 9 A HN -0.819 7.186 8.150 -0.096 0.088 0.490 10 S N -0.198 115.337 115.700 -0.275 0.000 2.406 10 S HA -0.297 4.053 4.470 -0.293 -0.056 0.228 10 S C 1.581 175.458 174.600 -1.205 0.000 1.020 10 S CA 3.084 61.041 58.200 -0.406 0.000 0.965 10 S CB 0.372 63.534 63.200 -0.063 0.000 0.798 10 S HN 0.329 8.528 8.310 -0.186 0.000 0.488 11 S N 1.060 115.983 115.700 -1.294 0.000 2.359 11 S HA -0.320 1.643 4.470 -4.178 0.000 0.222 11 S C 1.318 175.277 174.600 -1.068 0.000 1.038 11 S CA 2.953 60.029 58.200 -1.874 0.000 1.051 11 S CB -0.636 62.068 63.200 -0.827 0.000 0.944 11 S HN 0.006 7.861 8.310 -0.759 0.000 0.433 12 Q N -2.651 116.806 119.800 -0.571 0.000 2.515 12 Q HA -0.092 4.117 4.340 -0.218 0.000 0.212 12 Q C 0.334 176.165 176.000 -0.282 0.000 0.970 12 Q CA 1.380 57.000 55.803 -0.304 0.000 0.941 12 Q CB -1.218 27.402 28.738 -0.196 0.000 0.998 12 Q HN 0.431 8.399 8.270 -0.505 0.000 0.518 13 c N -0.338 118.012 118.600 -0.417 0.000 2.527 13 c HA 0.156 4.626 4.570 -0.168 0.000 0.280 13 c C 1.103 175.074 174.090 -0.197 0.000 1.353 13 c CA 0.571 56.743 56.329 -0.261 0.000 1.749 13 c CB -0.350 42.015 42.510 -0.243 0.000 2.088 13 c HN -0.319 7.277 8.230 -0.671 0.231 0.508 14 W N 0.557 121.684 121.300 -0.288 0.000 2.302 14 W HA -0.194 4.186 4.660 -0.467 0.000 0.320 14 W C -0.384 175.566 176.519 -0.948 0.000 1.241 14 W CA 2.532 59.512 57.345 -0.609 0.000 1.264 14 W CB -3.377 25.723 29.460 -0.600 0.000 1.154 14 W HN -0.031 7.721 8.180 -0.714 0.000 0.483 15 P HA -0.188 4.089 4.420 -0.239 0.000 0.216 15 P C 1.257 178.493 177.300 -0.106 0.000 1.150 15 P CA 2.801 65.765 63.100 -0.228 0.000 0.837 15 P CB -0.601 31.104 31.700 0.009 0.000 0.786 16 V N 0.028 119.882 119.914 -0.099 0.000 2.237 16 V HA -0.439 3.662 4.120 -0.031 0.000 0.245 16 V C 2.052 178.145 176.094 -0.001 0.000 1.046 16 V CA 4.457 66.733 62.300 -0.041 0.000 1.007 16 V CB -0.421 31.379 31.823 -0.039 0.000 0.638 16 V HN -0.921 7.071 8.190 -0.133 0.119 0.445 17 c N 0.150 118.759 118.600 0.015 0.000 2.391 17 c HA -0.558 4.224 4.570 0.353 0.000 0.276 17 c C 1.696 175.877 174.090 0.153 0.000 1.217 17 c CA 4.035 60.449 56.329 0.143 0.000 1.766 17 c CB -2.136 40.381 42.510 0.012 0.000 2.046 17 c HN 0.416 8.622 8.230 -0.040 0.000 0.475 18 K N -0.136 120.281 120.400 0.029 0.000 2.057 18 K HA -0.353 4.067 4.320 0.144 -0.013 0.207 18 K C 2.230 178.874 176.600 0.074 0.000 1.049 18 K CA 3.272 59.616 56.287 0.096 0.000 0.931 18 K CB -0.612 31.974 32.500 0.143 0.000 0.714 18 K HN 0.005 8.119 8.250 -0.089 0.082 0.440 19 K N -0.370 120.047 120.400 0.028 0.000 2.062 19 K HA -0.179 4.147 4.320 0.010 0.000 0.205 19 K C 2.241 178.790 176.600 -0.084 0.000 1.051 19 K CA 2.164 58.445 56.287 -0.010 0.000 0.941 19 K CB -0.441 32.049 32.500 -0.018 0.000 0.719 19 K HN -0.472 7.684 8.250 0.013 0.101 0.440 20 L N -2.337 118.795 121.223 -0.152 0.000 2.023 20 L HA -0.241 3.848 4.340 -0.418 0.000 0.205 20 L C 2.107 178.549 176.870 -0.712 0.000 1.073 20 L CA 2.743 57.291 54.840 -0.488 0.000 0.745 20 L CB 0.477 42.150 42.059 -0.644 0.000 0.900 20 L HN -0.065 8.119 8.230 -0.076 0.000 0.435 21 F N -4.194 115.758 119.950 0.003 0.000 2.453 21 F HA 0.097 4.633 4.527 0.014 0.000 0.284 21 F C 1.035 176.848 175.800 0.022 0.000 1.065 21 F CA 0.989 58.996 58.000 0.011 0.000 1.411 21 F CB 1.155 40.157 39.000 0.004 0.000 1.131 21 F HN 0.115 8.494 8.300 0.131 0.000 0.582 22 G N -2.226 106.690 108.800 0.194 0.000 2.151 22 G HA2 -0.222 3.980 3.960 0.111 0.000 0.140 22 G HA3 -0.222 3.806 3.960 0.113 0.000 0.140 22 G C -1.091 173.901 174.900 0.154 0.000 1.020 22 G CA -0.262 44.919 45.100 0.135 0.000 0.688 22 G HN -0.312 8.114 8.290 0.227 0.000 0.500 23 T N -0.648 114.014 114.554 0.179 0.000 2.885 23 T HA 0.187 4.628 4.350 0.151 0.000 0.285 23 T C -1.368 173.426 174.700 0.158 0.000 1.019 23 T CA -1.789 60.404 62.100 0.154 0.000 1.010 23 T CB 2.459 71.397 68.868 0.117 0.000 1.022 23 T HN -0.858 7.514 8.240 0.221 0.000 0.466 24 Y N 2.452 122.778 120.300 0.045 0.000 2.801 24 Y HA 0.133 4.940 4.550 0.110 -0.192 0.318 24 Y C -0.422 175.446 175.900 -0.054 0.000 1.073 24 Y CA -0.197 57.923 58.100 0.035 0.000 1.360 24 Y CB 0.365 38.824 38.460 -0.002 0.000 1.220 24 Y HN 0.206 8.621 8.280 0.226 0.000 0.536 25 R N 1.347 121.877 120.500 0.051 0.000 2.664 25 R HA 0.235 4.582 4.340 0.012 0.000 0.281 25 R C -1.730 174.554 176.300 -0.026 0.000 1.383 25 R CA -1.134 55.012 56.100 0.076 0.000 1.563 25 R CB 0.153 30.552 30.300 0.164 0.000 1.131 25 R HN -0.570 7.632 8.270 0.063 0.106 0.599 26 G N -1.213 107.610 108.800 0.038 0.000 2.658 26 G HA2 0.452 3.984 3.960 -0.760 0.000 0.292 26 G HA3 0.452 4.396 3.960 -0.092 -0.039 0.292 26 G C -2.458 172.470 174.900 0.046 0.000 1.320 26 G CA -1.313 43.671 45.100 -0.193 0.000 0.933 26 G HN -0.259 8.192 8.290 0.267 0.000 0.476 27 K N -3.198 117.094 120.400 -0.179 0.000 2.509 27 K HA 0.645 5.010 4.320 0.075 0.000 0.266 27 K C -2.263 174.299 176.600 -0.064 0.000 0.987 27 K CA -2.869 53.407 56.287 -0.019 0.000 0.868 27 K CB 4.637 37.181 32.500 0.074 0.000 1.421 27 K HN 0.054 7.939 8.250 -0.392 0.129 0.444 28 c N 2.576 121.159 118.600 -0.028 0.000 2.239 28 c HA 0.480 5.204 4.570 -0.009 -0.159 0.323 28 c C -0.728 173.387 174.090 0.041 0.000 1.205 28 c CA -0.978 55.343 56.329 -0.014 0.000 1.584 28 c CB -0.782 41.695 42.510 -0.054 0.000 2.201 28 c HN 0.190 8.416 8.230 -0.007 0.000 0.475 29 M N 8.057 127.716 119.600 0.098 0.000 2.464 29 M HA 0.309 4.851 4.480 0.103 0.000 0.308 29 M C -0.574 175.806 176.300 0.134 0.000 1.127 29 M CA -1.883 53.506 55.300 0.149 0.000 0.913 29 M CB 3.833 36.592 32.600 0.265 0.000 1.689 29 M HN 0.700 9.060 8.290 0.118 0.000 0.445 30 N N 0.720 119.471 118.700 0.084 0.000 2.698 30 N HA -0.441 4.313 4.740 0.024 0.000 0.258 30 N C -0.520 175.000 175.510 0.018 0.000 0.978 30 N CA 0.844 53.913 53.050 0.033 0.000 0.777 30 N CB -2.021 36.466 38.487 0.000 0.000 0.907 30 N HN 0.522 8.952 8.380 0.084 0.000 0.543 31 S N -3.402 112.309 115.700 0.020 0.000 3.425 31 S HA -0.449 4.021 4.470 0.001 0.000 0.377 31 S C -0.519 174.084 174.600 0.006 0.000 0.989 31 S CA 1.407 59.610 58.200 0.005 0.000 1.183 31 S CB -0.050 63.147 63.200 -0.005 0.000 0.908 31 S HN 0.232 8.559 8.310 0.025 -0.002 0.472 32 K N -1.056 119.363 120.400 0.032 0.000 2.469 32 K HA 0.540 5.040 4.320 0.022 -0.167 0.254 32 K C -1.807 174.844 176.600 0.086 0.000 0.939 32 K CA -1.718 54.597 56.287 0.047 0.000 0.812 32 K CB 3.867 36.388 32.500 0.035 0.000 1.301 32 K HN -0.119 8.020 8.250 0.054 0.143 0.433 33 c N 3.748 122.387 118.600 0.065 0.000 2.649 33 c HA 0.302 4.972 4.570 -0.006 -0.104 0.377 33 c C -1.233 172.915 174.090 0.097 0.000 1.321 33 c CA -0.053 56.299 56.329 0.038 0.000 2.368 33 c CB 1.148 43.660 42.510 0.004 0.000 2.597 33 c HN 0.507 8.767 8.230 0.050 0.000 0.678 34 R N 2.059 122.522 120.500 -0.061 0.000 2.740 34 R HA 0.331 4.564 4.340 -0.177 0.000 0.273 34 R C -2.246 173.786 176.300 -0.447 0.000 0.998 34 R CA -0.848 55.084 56.100 -0.280 0.000 0.900 34 R CB 4.715 34.739 30.300 -0.459 0.000 1.223 34 R HN 0.260 8.466 8.270 -0.106 0.000 0.466 35 c N 2.010 120.243 118.600 -0.613 0.000 2.971 35 c HA 0.468 4.778 4.570 -0.630 -0.118 0.310 35 c C -2.022 171.591 174.090 -0.795 0.000 1.285 35 c CA -2.028 53.890 56.329 -0.685 0.000 1.593 35 c CB 1.774 43.946 42.510 -0.562 0.000 2.076 35 c HN 0.327 8.194 8.230 -0.605 0.000 0.472 36 Y N 0.878 121.016 120.300 -0.271 0.000 2.914 36 Y HA 0.397 4.786 4.550 -0.268 0.000 0.315 36 Y C -0.997 174.793 175.900 -0.184 0.000 1.345 36 Y CA -2.423 55.543 58.100 -0.224 0.000 1.121 36 Y CB 2.440 40.819 38.460 -0.135 0.000 1.363 36 Y HN 0.305 8.395 8.280 -0.317 0.000 0.566 37 S N 0.000 115.744 115.700 0.073 0.000 2.498 37 S HA 0.000 4.486 4.470 0.026 0.000 0.327 37 S CA 0.000 58.218 58.200 0.029 0.000 1.107 37 S CB 0.000 63.203 63.200 0.005 0.000 0.593 37 S HN 0.000 8.372 8.310 0.103 0.000 0.517