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 1brz_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKcKKVYENY PVSKcQLANQ cNYDcKLDKH ARSGEcFYDE KRNLQcIcDY DATA SEQUENCE cEY 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 D HA 0.000 4.629 4.640 -0.018 0.000 0.175 2 D C 0.000 176.289 176.300 -0.018 0.000 2.045 2 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 2 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 3 K N 0.875 121.264 120.400 -0.018 0.000 2.551 3 K HA 0.211 4.525 4.320 -0.010 0.000 0.269 3 K C -2.292 174.303 176.600 -0.009 0.000 0.949 3 K CA -0.256 56.024 56.287 -0.012 0.000 0.849 3 K CB 2.324 34.818 32.500 -0.010 0.000 1.411 3 K HN -0.306 7.931 8.250 -0.022 0.000 0.432 4 c N 0.567 119.175 118.600 0.012 0.000 3.725 4 c HA 0.145 4.725 4.570 0.016 0.000 0.294 4 c C -2.716 171.445 174.090 0.118 0.000 2.443 4 c CA -0.791 55.563 56.329 0.040 0.000 1.613 4 c CB 0.215 42.741 42.510 0.026 0.000 3.378 4 c HN 0.441 8.681 8.230 0.017 0.000 0.406 5 K N 0.352 120.816 120.400 0.107 0.000 2.565 5 K HA 0.600 5.180 4.320 0.249 -0.111 0.249 5 K C -1.338 175.346 176.600 0.139 0.000 0.958 5 K CA -1.311 55.069 56.287 0.156 0.000 0.806 5 K CB 1.874 34.434 32.500 0.100 0.000 1.194 5 K HN -0.464 7.823 8.250 0.062 0.000 0.434 6 K N 4.549 125.071 120.400 0.204 0.000 2.211 6 K HA 0.339 4.710 4.320 0.084 0.000 0.275 6 K C -0.805 175.858 176.600 0.106 0.000 1.024 6 K CA -2.006 54.361 56.287 0.135 0.000 0.887 6 K CB 0.974 33.569 32.500 0.159 0.000 1.084 6 K HN 0.418 8.865 8.250 0.327 0.000 0.463 7 V N 3.839 123.802 119.914 0.082 0.000 2.529 7 V HA -0.113 4.066 4.120 0.099 0.000 0.292 7 V C -0.310 175.843 176.094 0.100 0.000 1.028 7 V CA -0.075 62.279 62.300 0.090 0.000 1.074 7 V CB 0.192 32.065 31.823 0.083 0.000 0.958 7 V HN 0.526 8.757 8.190 0.068 0.000 0.481 8 Y N 10.769 131.066 120.300 -0.005 0.000 2.641 8 Y HA -0.476 4.091 4.550 0.029 0.000 0.338 8 Y C -0.664 175.275 175.900 0.064 0.000 1.203 8 Y CA 0.827 58.936 58.100 0.016 0.000 1.954 8 Y CB -1.885 36.552 38.460 -0.038 0.000 1.960 8 Y HN 0.653 8.938 8.280 0.181 0.104 0.417 9 E N 3.801 124.080 120.200 0.133 0.000 3.681 9 E HA -0.546 3.855 4.350 0.085 0.000 0.426 9 E C -0.056 176.665 176.600 0.203 0.000 1.644 9 E CA 2.289 58.767 56.400 0.130 0.000 1.736 9 E CB -1.021 28.725 29.700 0.077 0.000 1.533 9 E HN 0.522 8.862 8.360 0.029 0.037 0.395 10 N N -0.013 118.807 118.700 0.200 0.000 2.052 10 N HA -0.236 4.589 4.740 0.141 0.000 0.213 10 N C -0.763 174.923 175.510 0.294 0.000 1.207 10 N CA 1.323 54.484 53.050 0.185 0.000 0.952 10 N CB 0.410 38.973 38.487 0.126 0.000 0.987 10 N HN -0.067 8.415 8.380 0.170 0.000 0.392 11 Y N -4.517 115.814 120.300 0.052 0.000 2.868 11 Y HA -0.196 4.305 4.550 -0.081 0.000 0.030 11 Y C -2.958 172.914 175.900 -0.046 0.000 2.236 11 Y CA -1.239 56.836 58.100 -0.041 0.000 1.171 11 Y CB -0.934 37.465 38.460 -0.101 0.000 1.871 11 Y HN -0.073 8.288 8.280 0.135 0.000 0.284 12 P HA -0.068 4.366 4.420 0.023 0.000 0.256 12 P C 0.136 177.490 177.300 0.090 0.000 1.173 12 P CA 0.029 63.122 63.100 -0.010 0.000 0.768 12 P CB 0.130 31.770 31.700 -0.100 0.000 0.758 13 V N 5.351 125.328 119.914 0.105 0.000 2.252 13 V HA -0.462 3.737 4.120 0.132 0.000 0.249 13 V C 0.489 176.618 176.094 0.059 0.000 1.056 13 V CA 2.709 65.065 62.300 0.094 0.000 1.022 13 V CB 0.225 32.078 31.823 0.051 0.000 0.641 13 V HN 0.225 8.464 8.190 0.082 0.000 0.445 14 S N -1.744 113.972 115.700 0.026 0.000 2.443 14 S HA -0.413 4.059 4.470 0.002 0.000 0.501 14 S C 0.545 175.148 174.600 0.005 0.000 1.004 14 S CA 2.082 60.285 58.200 0.006 0.000 3.025 14 S CB -0.822 62.371 63.200 -0.013 0.000 2.164 14 S HN -0.251 8.073 8.310 0.024 0.000 0.526 15 K N 2.444 122.853 120.400 0.014 0.000 1.984 15 K HA -0.156 4.159 4.320 -0.007 0.000 0.219 15 K C -0.325 176.265 176.600 -0.016 0.000 1.033 15 K CA 0.427 56.716 56.287 0.004 0.000 0.983 15 K CB 0.460 32.972 32.500 0.020 0.000 0.762 15 K HN 0.104 8.374 8.250 0.024 -0.006 0.445 16 c N -0.861 117.726 118.600 -0.022 0.000 2.244 16 c HA -0.117 4.377 4.570 -0.128 0.000 0.194 16 c C 0.209 174.234 174.090 -0.109 0.000 1.247 16 c CA 0.855 57.129 56.329 -0.093 0.000 2.797 16 c CB -2.708 39.741 42.510 -0.101 0.000 1.688 16 c HN 0.365 8.608 8.230 0.021 0.000 0.282 17 Q N 0.459 120.194 119.800 -0.107 0.000 2.104 17 Q HA -0.049 4.224 4.340 -0.111 0.000 0.240 17 Q C -0.743 175.192 176.000 -0.107 0.000 0.743 17 Q CA 0.292 56.035 55.803 -0.098 0.000 0.920 17 Q CB 1.529 30.230 28.738 -0.061 0.000 1.198 17 Q HN 0.301 8.509 8.270 -0.103 0.000 0.465 18 L N -3.877 117.279 121.223 -0.112 0.000 3.064 18 L HA 0.212 4.476 4.340 -0.127 0.000 0.282 18 L C -1.077 175.727 176.870 -0.110 0.000 1.045 18 L CA -0.620 54.157 54.840 -0.106 0.000 0.986 18 L CB 1.712 43.733 42.059 -0.065 0.000 1.571 18 L HN -0.585 7.580 8.230 -0.108 0.000 0.377 19 A N -1.311 121.457 122.820 -0.086 0.000 2.141 19 A HA -0.085 4.176 4.320 -0.099 0.000 0.311 19 A C 0.012 177.576 177.584 -0.034 0.000 1.377 19 A CA 1.218 53.215 52.037 -0.067 0.000 0.923 19 A CB 0.284 19.263 19.000 -0.034 0.000 1.158 19 A HN 0.128 8.234 8.150 -0.073 0.000 0.520 20 N N -3.754 114.951 118.700 0.008 0.000 3.988 20 N HA -0.449 4.352 4.740 0.102 0.000 0.229 20 N C 1.742 177.308 175.510 0.093 0.000 0.276 20 N CA 2.502 55.593 53.050 0.068 0.000 2.813 20 N CB -1.192 37.325 38.487 0.050 0.000 1.426 20 N HN 0.167 8.553 8.380 0.009 0.000 0.322 21 Q N 2.277 122.109 119.800 0.052 0.000 1.722 21 Q HA -0.478 3.913 4.340 0.084 0.000 0.373 21 Q C 2.056 178.024 176.000 -0.054 0.000 1.042 21 Q CA 3.226 59.051 55.803 0.038 0.000 0.879 21 Q CB -0.417 28.345 28.738 0.040 0.000 0.975 21 Q HN -0.195 8.096 8.270 0.035 0.000 0.405 22 c N -1.896 116.603 118.600 -0.169 0.000 2.413 22 c HA -0.321 4.059 4.570 -0.315 0.000 0.276 22 c C 2.211 176.233 174.090 -0.114 0.000 1.236 22 c CA 2.924 59.106 56.329 -0.244 0.000 1.735 22 c CB -1.751 40.562 42.510 -0.327 0.000 2.031 22 c HN 0.526 8.643 8.230 -0.189 0.000 0.474 23 N N -0.279 118.382 118.700 -0.064 0.000 1.997 23 N HA -0.396 4.494 4.740 -0.014 -0.159 0.198 23 N C 1.343 176.884 175.510 0.052 0.000 1.063 23 N CA 4.371 57.420 53.050 -0.002 0.000 0.860 23 N CB -0.280 38.218 38.487 0.018 0.000 1.063 23 N HN -0.213 8.118 8.380 -0.081 0.000 0.424 24 Y N -0.355 119.935 120.300 -0.015 0.000 2.040 24 Y HA -0.436 4.115 4.550 0.001 0.000 0.275 24 Y C 1.730 177.639 175.900 0.016 0.000 1.171 24 Y CA 2.536 60.636 58.100 0.000 0.000 1.123 24 Y CB -0.464 37.996 38.460 0.000 0.000 0.963 24 Y HN 0.169 8.452 8.280 0.186 0.108 0.493 25 D N -1.374 118.642 120.400 -0.641 0.000 2.126 25 D HA -0.414 3.640 4.640 -0.977 0.000 0.190 25 D C 1.953 178.146 176.300 -0.178 0.000 1.001 25 D CA 4.178 57.820 54.000 -0.598 0.000 0.841 25 D CB 0.279 40.868 40.800 -0.351 0.000 0.949 25 D HN -0.600 7.491 8.370 -0.465 0.000 0.446 26 c N -0.746 117.815 118.600 -0.065 0.000 2.401 26 c HA -0.315 4.254 4.570 -0.001 0.000 0.276 26 c C 1.906 175.951 174.090 -0.075 0.000 1.233 26 c CA 2.763 59.069 56.329 -0.038 0.000 1.753 26 c CB -1.462 41.023 42.510 -0.041 0.000 2.029 26 c HN 0.417 8.487 8.230 -0.079 0.113 0.478 27 K N -1.195 119.191 120.400 -0.024 0.000 2.664 27 K HA -0.192 4.280 4.320 -0.014 -0.160 0.193 27 K C 0.349 176.986 176.600 0.061 0.000 1.028 27 K CA 2.109 58.411 56.287 0.025 0.000 1.005 27 K CB -0.383 32.172 32.500 0.092 0.000 0.815 27 K HN 0.006 8.165 8.250 -0.010 0.085 0.496 28 L N -4.586 116.648 121.223 0.020 0.000 1.645 28 L HA 0.091 4.507 4.340 0.127 0.000 0.177 28 L C 0.371 177.223 176.870 -0.029 0.000 1.266 28 L CA 1.490 56.369 54.840 0.065 0.000 1.244 28 L CB 1.147 43.290 42.059 0.140 0.000 2.568 28 L HN -0.143 7.826 8.230 -0.039 0.237 0.502 29 D N 1.443 121.795 120.400 -0.080 0.000 2.310 29 D HA -0.097 4.494 4.640 -0.081 0.000 0.212 29 D C 0.504 176.659 176.300 -0.243 0.000 0.965 29 D CA 2.730 56.673 54.000 -0.095 0.000 0.879 29 D CB 0.395 41.215 40.800 0.035 0.000 0.921 29 D HN 0.707 8.895 8.370 -0.092 0.127 0.510 30 K N -3.113 117.114 120.400 -0.288 0.000 2.895 30 K HA 0.203 4.239 4.320 -0.473 0.000 0.200 30 K C -1.526 174.892 176.600 -0.304 0.000 1.133 30 K CA -0.867 55.206 56.287 -0.357 0.000 1.060 30 K CB -0.007 32.357 32.500 -0.228 0.000 0.735 30 K HN -0.855 7.222 8.250 -0.194 0.057 0.451 31 H N -2.674 116.377 119.070 -0.032 0.000 2.518 31 H HA -0.415 4.129 4.556 -0.019 0.000 0.320 31 H C -0.605 174.632 175.328 -0.151 0.000 1.041 31 H CA 0.925 56.956 56.048 -0.027 0.000 1.129 31 H CB -2.535 27.256 29.762 0.048 0.000 1.453 31 H HN -0.378 7.528 8.280 -0.454 0.102 0.399 32 A N -2.627 120.027 122.820 -0.278 0.000 2.257 32 A HA 0.053 3.704 4.320 -1.115 0.000 0.290 32 A C -0.861 176.563 177.584 -0.267 0.000 1.201 32 A CA -0.494 51.167 52.037 -0.626 0.000 0.863 32 A CB 1.754 20.331 19.000 -0.704 0.000 1.256 32 A HN -0.136 7.863 8.150 -0.215 0.022 0.506 33 R N -2.522 117.834 120.500 -0.240 0.000 2.128 33 R HA -0.027 4.291 4.340 -0.037 0.000 0.211 33 R C -0.271 176.008 176.300 -0.035 0.000 1.067 33 R CA 1.811 57.868 56.100 -0.073 0.000 1.010 33 R CB 1.856 32.142 30.300 -0.024 0.000 0.922 33 R HN 0.391 8.343 8.270 -0.361 0.101 0.457 34 S N -6.895 108.773 115.700 -0.053 0.000 2.930 34 S HA 0.104 4.575 4.470 0.002 0.000 0.306 34 S C -1.931 172.660 174.600 -0.015 0.000 1.238 34 S CA -0.583 57.613 58.200 -0.006 0.000 1.000 34 S CB 1.846 65.070 63.200 0.039 0.000 1.342 34 S HN -0.378 7.868 8.310 -0.107 0.000 0.575 35 G N -1.648 107.162 108.800 0.018 0.000 2.328 35 G HA2 0.008 4.095 3.960 0.061 0.000 0.299 35 G HA3 0.008 3.953 3.960 -0.019 0.004 0.299 35 G C -2.581 172.304 174.900 -0.025 0.000 1.435 35 G CA 0.752 45.860 45.100 0.013 0.000 0.865 35 G HN -0.464 7.961 8.290 0.034 -0.115 0.601 36 E N -2.776 117.367 120.200 -0.095 0.000 2.421 36 E HA 0.237 4.428 4.350 -0.266 0.000 0.278 36 E C -2.340 173.968 176.600 -0.487 0.000 1.141 36 E CA -0.821 55.391 56.400 -0.313 0.000 0.880 36 E CB 3.653 33.107 29.700 -0.409 0.000 1.381 36 E HN 0.571 8.904 8.360 -0.045 0.000 0.436 37 c N 0.662 118.888 118.600 -0.623 0.000 2.415 37 c HA 0.570 5.158 4.570 -0.368 -0.239 0.369 37 c C -0.225 173.408 174.090 -0.762 0.000 1.279 37 c CA 0.309 56.321 56.329 -0.529 0.000 1.886 37 c CB -1.471 40.810 42.510 -0.381 0.000 2.468 37 c HN 0.509 8.394 8.230 -0.576 0.000 0.553 38 F N 4.855 124.745 119.950 -0.100 0.000 2.664 38 F HA 0.229 4.667 4.527 -0.148 0.000 0.317 38 F C -2.768 173.071 175.800 0.066 0.000 1.108 38 F CA -1.936 56.033 58.000 -0.052 0.000 0.957 38 F CB 4.052 43.065 39.000 0.021 0.000 1.365 38 F HN 0.722 8.985 8.300 -0.062 0.000 0.475 39 Y N -2.271 118.172 120.300 0.237 0.000 2.829 39 Y HA 0.658 5.367 4.550 0.102 -0.098 0.322 39 Y C -1.980 173.970 175.900 0.082 0.000 1.357 39 Y CA -3.317 54.854 58.100 0.118 0.000 1.081 39 Y CB 1.499 40.007 38.460 0.081 0.000 1.339 39 Y HN 0.089 8.848 8.280 0.799 0.000 0.469 40 D N -1.858 118.581 120.400 0.064 0.000 2.654 40 D HA 0.049 4.656 4.640 -0.055 0.000 0.255 40 D C -0.261 175.888 176.300 -0.251 0.000 1.101 40 D CA -1.622 52.330 54.000 -0.081 0.000 1.116 40 D CB 1.761 42.552 40.800 -0.014 0.000 1.348 40 D HN 0.059 8.489 8.370 0.100 0.000 0.609 41 E N -0.737 119.362 120.200 -0.169 0.000 2.902 41 E HA -0.199 4.010 4.350 -0.234 0.000 0.231 41 E C -0.875 175.645 176.600 -0.133 0.000 1.422 41 E CA 0.813 57.113 56.400 -0.167 0.000 1.418 41 E CB -1.445 28.196 29.700 -0.099 0.000 1.323 41 E HN 0.090 8.385 8.360 -0.108 0.000 0.428 42 K N -2.032 118.276 120.400 -0.153 0.000 2.585 42 K HA 0.029 4.310 4.320 -0.065 0.000 0.210 42 K C -0.510 176.050 176.600 -0.066 0.000 1.504 42 K CA -0.277 55.963 56.287 -0.079 0.000 1.029 42 K CB 2.564 35.044 32.500 -0.033 0.000 1.332 42 K HN 0.206 8.176 8.250 -0.226 0.144 0.569 43 R N -1.564 118.866 120.500 -0.116 0.000 2.950 43 R HA -0.265 4.095 4.340 0.032 0.000 0.270 43 R C -2.357 174.046 176.300 0.172 0.000 1.034 43 R CA 0.598 56.720 56.100 0.036 0.000 0.668 43 R CB -2.186 28.140 30.300 0.043 0.000 1.350 43 R HN -0.203 7.925 8.270 -0.237 0.000 0.384 44 N N -1.031 117.819 118.700 0.250 0.000 2.558 44 N HA 0.217 5.054 4.740 0.161 0.000 0.285 44 N C -1.924 173.729 175.510 0.239 0.000 1.112 44 N CA -0.257 52.911 53.050 0.197 0.000 0.857 44 N CB 2.074 40.632 38.487 0.118 0.000 1.376 44 N HN 0.113 8.660 8.380 0.279 0.000 0.526 45 L N 3.065 124.377 121.223 0.150 0.000 2.326 45 L HA 0.183 4.692 4.340 0.072 -0.126 0.278 45 L C -0.262 176.622 176.870 0.024 0.000 1.092 45 L CA -0.112 54.752 54.840 0.040 0.000 0.810 45 L CB 0.768 42.772 42.059 -0.092 0.000 1.153 45 L HN 0.329 8.634 8.230 0.125 0.000 0.439 46 Q N 0.849 120.649 119.800 -0.000 0.000 2.418 46 Q HA 0.286 4.603 4.340 -0.039 0.000 0.282 46 Q C -1.498 174.417 176.000 -0.142 0.000 1.044 46 Q CA -1.214 54.569 55.803 -0.032 0.000 0.813 46 Q CB 5.112 33.876 28.738 0.045 0.000 1.428 46 Q HN 0.377 8.654 8.270 0.011 0.000 0.402 47 c N 4.266 122.672 118.600 -0.323 0.000 2.492 47 c HA 0.022 4.449 4.570 -0.420 -0.108 0.362 47 c C -0.595 173.411 174.090 -0.141 0.000 1.207 47 c CA 1.518 57.574 56.329 -0.455 0.000 1.626 47 c CB -2.134 39.678 42.510 -1.164 0.000 2.239 47 c HN 0.926 8.946 8.230 -0.351 0.000 0.547 48 I N 6.842 127.387 120.570 -0.040 0.000 2.352 48 I HA 0.018 4.241 4.170 0.088 0.000 0.290 48 I C -1.390 174.768 176.117 0.068 0.000 1.036 48 I CA -0.601 60.749 61.300 0.084 0.000 1.336 48 I CB 0.769 38.905 38.000 0.226 0.000 1.407 48 I HN 0.966 9.031 8.210 -0.081 0.097 0.497 49 c N 10.007 128.649 118.600 0.071 0.000 2.265 49 c HA 0.279 4.972 4.570 -0.004 -0.125 0.332 49 c C -1.110 172.994 174.090 0.023 0.000 1.248 49 c CA -0.477 55.863 56.329 0.018 0.000 1.727 49 c CB -0.806 41.696 42.510 -0.014 0.000 2.348 49 c HN 0.535 8.820 8.230 0.092 0.000 0.519 50 D N 3.433 123.830 120.400 -0.005 0.000 2.225 50 D HA 0.200 4.900 4.640 0.099 0.000 0.248 50 D C -0.454 175.810 176.300 -0.060 0.000 1.096 50 D CA -0.330 53.689 54.000 0.031 0.000 0.863 50 D CB 2.346 43.178 40.800 0.054 0.000 1.156 50 D HN 0.035 8.275 8.370 -0.013 0.122 0.450 51 Y N 4.313 124.621 120.300 0.014 0.000 2.524 51 Y HA -0.032 4.530 4.550 0.021 0.000 0.270 51 Y C -0.392 175.505 175.900 -0.006 0.000 1.094 51 Y CA 1.405 59.511 58.100 0.009 0.000 1.276 51 Y CB 2.188 40.650 38.460 0.004 0.000 1.130 51 Y HN 0.433 8.760 8.280 0.246 0.101 0.536 52 c N -0.425 118.243 118.600 0.114 0.000 3.123 52 c HA 0.259 4.834 4.570 0.008 0.000 0.284 52 c C -1.397 172.660 174.090 -0.056 0.000 1.076 52 c CA -1.794 54.545 56.329 0.017 0.000 1.416 52 c CB -0.867 41.649 42.510 0.010 0.000 1.841 52 c HN -0.762 7.711 8.230 0.120 -0.171 0.501 53 E N 2.550 122.703 120.200 -0.078 0.000 3.423 53 E HA 0.004 4.188 4.350 -0.276 0.000 0.289 53 E C -1.743 174.852 176.600 -0.007 0.000 1.111 53 E CA -0.036 56.294 56.400 -0.115 0.000 1.182 53 E CB 0.812 30.511 29.700 -0.002 0.000 1.283 53 E HN 0.038 8.374 8.360 -0.041 0.000 0.392 54 Y N 0.000 120.318 120.300 0.030 0.000 0.000 54 Y HA 0.000 4.564 4.550 0.024 0.000 0.000 54 Y CA 0.000 58.115 58.100 0.026 0.000 0.000 54 Y CB 0.000 38.474 38.460 0.024 0.000 0.000 54 Y HN 0.000 8.053 8.280 -0.379 0.000 0.000