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 2brz_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 4.636 4.640 -0.007 0.000 0.175 2 D C 0.000 176.295 176.300 -0.008 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.009 0.000 0.688 3 K N -0.709 119.678 120.400 -0.022 0.000 2.472 3 K HA 0.121 4.424 4.320 -0.028 0.000 0.280 3 K C -1.513 175.067 176.600 -0.033 0.000 1.028 3 K CA 0.641 56.910 56.287 -0.031 0.000 1.045 3 K CB 0.797 33.271 32.500 -0.042 0.000 0.902 3 K HN 0.210 8.446 8.250 -0.024 0.000 0.478 4 c N 2.347 120.939 118.600 -0.014 0.000 4.015 4 c HA 0.063 4.598 4.570 -0.057 0.000 0.323 4 c C -1.799 172.338 174.090 0.078 0.000 1.724 4 c CA -0.300 56.037 56.329 0.013 0.000 1.828 4 c CB 0.649 43.203 42.510 0.073 0.000 3.083 4 c HN 0.640 8.863 8.230 -0.011 0.000 0.640 5 K N 1.210 121.628 120.400 0.030 0.000 2.159 5 K HA 0.492 5.079 4.320 0.119 -0.196 0.266 5 K C -1.224 175.385 176.600 0.015 0.000 0.975 5 K CA -0.869 55.441 56.287 0.038 0.000 0.865 5 K CB 1.414 33.886 32.500 -0.045 0.000 1.087 5 K HN -0.563 7.682 8.250 -0.008 0.000 0.446 6 K N 2.355 122.791 120.400 0.061 0.000 2.565 6 K HA 0.191 4.514 4.320 0.005 0.000 0.251 6 K C -1.380 175.257 176.600 0.061 0.000 0.956 6 K CA -0.836 55.475 56.287 0.039 0.000 0.809 6 K CB 3.257 35.769 32.500 0.021 0.000 1.267 6 K HN 0.530 8.849 8.250 0.115 0.000 0.438 7 V N 3.935 123.875 119.914 0.044 0.000 2.655 7 V HA -0.023 4.288 4.120 0.060 -0.155 0.300 7 V C -0.522 175.655 176.094 0.138 0.000 1.044 7 V CA -0.529 61.811 62.300 0.067 0.000 1.095 7 V CB 0.383 32.233 31.823 0.044 0.000 0.952 7 V HN 0.291 8.495 8.190 0.023 0.000 0.485 8 Y N 8.935 129.220 120.300 -0.024 0.000 2.730 8 Y HA -0.137 4.410 4.550 -0.006 0.000 0.357 8 Y C 0.209 176.120 175.900 0.019 0.000 1.167 8 Y CA -2.537 55.553 58.100 -0.016 0.000 1.579 8 Y CB -0.712 37.708 38.460 -0.067 0.000 1.262 8 Y HN 0.487 8.874 8.280 0.178 0.000 0.510 9 E N 9.691 130.051 120.200 0.267 0.000 2.565 9 E HA -0.232 4.142 4.350 0.039 0.000 0.212 9 E C -0.964 175.605 176.600 -0.051 0.000 1.341 9 E CA 0.585 57.035 56.400 0.084 0.000 1.236 9 E CB -1.748 28.007 29.700 0.091 0.000 1.246 9 E HN 0.299 8.851 8.360 0.319 0.000 0.446 10 N N -1.392 117.091 118.700 -0.362 0.000 4.647 10 N HA -0.035 4.520 4.740 -0.309 0.000 0.168 10 N C -2.465 172.403 175.510 -1.069 0.000 1.199 10 N CA 0.112 52.816 53.050 -0.577 0.000 0.960 10 N CB 1.896 40.173 38.487 -0.351 0.000 1.638 10 N HN 0.218 8.197 8.380 -0.393 0.164 0.911 11 Y N 2.917 122.843 120.300 -0.622 0.000 2.452 11 Y HA 0.073 4.381 4.550 -0.403 0.000 0.323 11 Y C -2.277 173.498 175.900 -0.209 0.000 1.244 11 Y CA -0.844 56.995 58.100 -0.436 0.000 1.158 11 Y CB 2.032 40.270 38.460 -0.369 0.000 1.332 11 Y HN -0.047 8.072 8.280 -0.268 0.000 0.456 12 P HA 0.106 4.399 4.420 -0.212 0.000 0.279 12 P C -1.584 175.587 177.300 -0.214 0.000 1.318 12 P CA -0.301 62.584 63.100 -0.358 0.000 0.819 12 P CB 0.224 31.690 31.700 -0.390 0.000 0.927 13 V N 5.931 125.818 119.914 -0.044 0.000 2.500 13 V HA -0.192 3.999 4.120 0.118 0.000 0.267 13 V C -1.214 174.878 176.094 -0.004 0.000 0.977 13 V CA 1.150 63.465 62.300 0.026 0.000 1.151 13 V CB -0.603 31.223 31.823 0.005 0.000 1.013 13 V HN 0.112 8.271 8.190 -0.052 0.000 0.467 14 S N 6.327 122.045 115.700 0.030 0.000 2.682 14 S HA 0.118 4.594 4.470 0.009 0.000 0.280 14 S C -1.241 173.394 174.600 0.058 0.000 1.207 14 S CA -0.966 57.242 58.200 0.013 0.000 0.987 14 S CB 1.150 64.331 63.200 -0.031 0.000 1.263 14 S HN -0.533 7.846 8.310 0.115 0.000 0.494 15 K N -0.236 120.187 120.400 0.039 0.000 5.073 15 K HA -0.301 4.045 4.320 0.045 0.000 0.322 15 K C -2.240 174.411 176.600 0.084 0.000 0.716 15 K CA 0.898 57.220 56.287 0.060 0.000 0.891 15 K CB -0.753 31.785 32.500 0.064 0.000 2.014 15 K HN 0.117 8.377 8.250 0.017 0.000 0.363 16 c N 0.702 119.334 118.600 0.053 0.000 3.199 16 c HA 0.137 4.733 4.570 0.043 0.000 0.376 16 c C -1.199 172.908 174.090 0.028 0.000 1.023 16 c CA -0.021 56.329 56.329 0.035 0.000 1.304 16 c CB -0.222 42.293 42.510 0.008 0.000 1.676 16 c HN -0.037 8.220 8.230 0.044 0.000 0.553 17 Q N 1.988 121.808 119.800 0.034 0.000 1.983 17 Q HA 0.161 4.530 4.340 0.047 0.000 0.204 17 Q C -1.394 174.622 176.000 0.026 0.000 0.789 17 Q CA 0.003 55.828 55.803 0.037 0.000 1.007 17 Q CB 0.618 29.380 28.738 0.040 0.000 1.229 17 Q HN 0.324 8.615 8.270 0.036 0.000 0.431 18 L N -1.653 119.583 121.223 0.022 0.000 2.592 18 L HA 0.304 4.651 4.340 0.011 0.000 0.258 18 L C -1.821 175.060 176.870 0.018 0.000 0.926 18 L CA -0.356 54.495 54.840 0.018 0.000 0.885 18 L CB 3.746 45.820 42.059 0.025 0.000 1.380 18 L HN -0.671 7.572 8.230 0.022 0.000 0.415 19 A N 3.781 126.607 122.820 0.010 0.000 3.152 19 A HA -0.127 4.194 4.320 0.003 0.000 0.280 19 A C -1.395 176.212 177.584 0.038 0.000 2.009 19 A CA 1.271 53.316 52.037 0.013 0.000 1.494 19 A CB -1.664 17.342 19.000 0.011 0.000 0.941 19 A HN 0.550 8.703 8.150 0.005 0.000 0.601 20 N N 1.265 119.998 118.700 0.054 0.000 3.132 20 N HA -0.031 4.780 4.740 0.119 0.000 0.292 20 N C 1.021 176.618 175.510 0.145 0.000 0.904 20 N CA 0.611 53.725 53.050 0.107 0.000 1.334 20 N CB 0.679 39.222 38.487 0.095 0.000 1.159 20 N HN 0.359 8.724 8.380 0.041 0.039 1.241 21 Q N 2.422 122.296 119.800 0.124 0.000 1.914 21 Q HA -0.404 4.047 4.340 0.185 0.000 0.222 21 Q C 1.638 177.634 176.000 -0.006 0.000 1.031 21 Q CA 3.615 59.488 55.803 0.116 0.000 0.886 21 Q CB -0.358 28.454 28.738 0.124 0.000 0.982 21 Q HN 0.114 8.447 8.270 0.104 0.000 0.417 22 c N -2.148 116.418 118.600 -0.057 0.000 2.429 22 c HA -0.247 4.116 4.570 -0.345 0.000 0.277 22 c C 2.221 176.223 174.090 -0.146 0.000 1.262 22 c CA 3.853 60.067 56.329 -0.192 0.000 1.733 22 c CB -1.925 40.481 42.510 -0.173 0.000 2.010 22 c HN 0.499 8.722 8.230 -0.013 0.000 0.483 23 N N -0.354 118.315 118.700 -0.052 0.000 1.997 23 N HA -0.391 4.434 4.740 -0.031 -0.104 0.198 23 N C 1.269 176.771 175.510 -0.013 0.000 1.070 23 N CA 3.504 56.545 53.050 -0.016 0.000 0.864 23 N CB -0.482 38.025 38.487 0.033 0.000 1.066 23 N HN -0.010 8.357 8.380 -0.022 0.000 0.425 24 Y N -0.448 119.831 120.300 -0.035 0.000 2.181 24 Y HA -0.384 4.144 4.550 -0.037 0.000 0.284 24 Y C 1.245 177.117 175.900 -0.046 0.000 1.179 24 Y CA 2.519 60.600 58.100 -0.032 0.000 1.179 24 Y CB -0.516 37.938 38.460 -0.011 0.000 0.973 24 Y HN 0.214 8.496 8.280 0.183 0.107 0.519 25 D N -0.663 119.344 120.400 -0.655 0.000 2.108 25 D HA -0.334 3.689 4.640 -1.028 0.000 0.190 25 D C 2.166 178.218 176.300 -0.413 0.000 0.995 25 D CA 3.144 56.738 54.000 -0.676 0.000 0.834 25 D CB -0.230 40.321 40.800 -0.415 0.000 0.967 25 D HN -0.464 7.651 8.370 -0.406 0.012 0.446 26 c N -0.396 118.008 118.600 -0.325 0.000 2.401 26 c HA -0.330 4.004 4.570 -0.394 0.000 0.276 26 c C 1.861 175.780 174.090 -0.286 0.000 1.233 26 c CA 3.092 59.227 56.329 -0.323 0.000 1.753 26 c CB -1.456 40.895 42.510 -0.264 0.000 2.029 26 c HN 0.217 8.272 8.230 -0.292 0.000 0.478 27 K N -1.579 118.712 120.400 -0.182 0.000 2.633 27 K HA -0.208 4.123 4.320 -0.137 -0.094 0.193 27 K C 0.327 176.896 176.600 -0.051 0.000 1.033 27 K CA 2.247 58.477 56.287 -0.095 0.000 0.980 27 K CB -0.278 32.229 32.500 0.011 0.000 0.800 27 K HN -0.047 8.035 8.250 -0.158 0.074 0.493 28 L N -4.501 116.654 121.223 -0.114 0.000 2.598 28 L HA 0.121 4.471 4.340 0.017 0.000 0.284 28 L C 0.645 177.438 176.870 -0.129 0.000 1.073 28 L CA 1.643 56.459 54.840 -0.040 0.000 1.361 28 L CB 1.099 43.208 42.059 0.083 0.000 2.544 28 L HN -0.124 7.742 8.230 -0.210 0.238 0.561 29 D N 1.330 121.583 120.400 -0.245 0.000 2.264 29 D HA -0.154 4.375 4.640 -0.186 0.000 0.208 29 D C 0.091 176.118 176.300 -0.455 0.000 0.966 29 D CA 2.848 56.673 54.000 -0.292 0.000 0.864 29 D CB 0.340 40.952 40.800 -0.313 0.000 0.933 29 D HN 0.776 8.838 8.370 -0.288 0.136 0.499 30 K N -3.346 116.745 120.400 -0.514 0.000 3.054 30 K HA 0.273 4.116 4.320 -0.795 0.000 0.203 30 K C -1.359 174.911 176.600 -0.551 0.000 1.126 30 K CA -1.363 54.552 56.287 -0.620 0.000 1.023 30 K CB -0.329 31.896 32.500 -0.458 0.000 0.722 30 K HN -0.848 7.108 8.250 -0.415 0.044 0.441 31 H N -4.493 114.495 119.070 -0.136 0.000 2.580 31 H HA -0.460 4.040 4.556 -0.092 0.000 0.316 31 H C -0.569 174.610 175.328 -0.249 0.000 1.073 31 H CA 0.838 56.822 56.048 -0.108 0.000 1.135 31 H CB -2.576 27.181 29.762 -0.007 0.000 1.437 31 H HN -0.369 7.545 8.280 -0.462 0.089 0.404 32 A N -2.653 119.913 122.820 -0.422 0.000 2.240 32 A HA 0.006 3.556 4.320 -1.283 0.000 0.292 32 A C -0.714 176.657 177.584 -0.355 0.000 1.121 32 A CA -0.566 51.007 52.037 -0.774 0.000 0.851 32 A CB 1.505 19.980 19.000 -0.875 0.000 1.167 32 A HN 0.037 7.942 8.150 -0.371 0.023 0.503 33 R N -2.953 117.366 120.500 -0.301 0.000 2.175 33 R HA 0.044 4.332 4.340 -0.086 0.000 0.202 33 R C -0.837 175.411 176.300 -0.087 0.000 1.018 33 R CA 0.784 56.812 56.100 -0.119 0.000 1.029 33 R CB 1.838 32.109 30.300 -0.049 0.000 0.959 33 R HN 0.180 8.200 8.270 -0.417 0.000 0.480 34 S N -8.149 107.485 115.700 -0.110 0.000 2.611 34 S HA 0.121 4.562 4.470 -0.049 0.000 0.270 34 S C -2.265 172.302 174.600 -0.056 0.000 1.131 34 S CA -0.346 57.821 58.200 -0.054 0.000 0.826 34 S CB 2.505 65.704 63.200 -0.002 0.000 1.095 34 S HN -0.331 7.875 8.310 -0.174 0.000 0.461 35 G N -1.611 107.177 108.800 -0.020 0.000 2.721 35 G HA2 0.552 4.618 3.960 0.035 0.000 0.296 35 G HA3 0.552 4.476 3.960 -0.055 0.003 0.296 35 G C -2.731 172.204 174.900 0.058 0.000 1.383 35 G CA -0.090 45.012 45.100 0.003 0.000 0.788 35 G HN 0.442 9.157 8.290 -0.008 -0.430 0.500 36 E N -3.264 116.996 120.200 0.100 0.000 2.392 36 E HA 0.307 4.659 4.350 0.003 0.000 0.281 36 E C -2.467 174.184 176.600 0.086 0.000 1.088 36 E CA -0.617 55.829 56.400 0.076 0.000 0.850 36 E CB 4.078 33.826 29.700 0.080 0.000 1.267 36 E HN 0.021 8.443 8.360 0.103 0.000 0.438 37 c N 1.422 119.988 118.600 -0.057 0.000 2.252 37 c HA 0.370 5.126 4.570 -0.038 -0.209 0.342 37 c C -0.351 173.639 174.090 -0.166 0.000 1.110 37 c CA -1.273 55.001 56.329 -0.093 0.000 1.581 37 c CB -2.574 39.855 42.510 -0.135 0.000 2.087 37 c HN 0.423 8.598 8.230 -0.093 0.000 0.500 38 F N 4.955 124.858 119.950 -0.078 0.000 2.404 38 F HA 0.206 4.787 4.527 0.090 0.000 0.339 38 F C -0.315 175.449 175.800 -0.059 0.000 1.105 38 F CA -0.245 57.754 58.000 -0.002 0.000 1.087 38 F CB 2.381 41.396 39.000 0.026 0.000 1.143 38 F HN 0.120 8.579 8.300 0.264 0.000 0.491 39 Y N 1.682 122.071 120.300 0.148 0.000 2.455 39 Y HA 0.010 4.734 4.550 0.080 -0.126 0.398 39 Y C 0.142 176.111 175.900 0.115 0.000 1.386 39 Y CA -0.088 58.070 58.100 0.097 0.000 1.816 39 Y CB 1.431 39.920 38.460 0.048 0.000 1.740 39 Y HN 0.257 8.830 8.280 0.488 0.000 0.612 40 D N -3.359 117.208 120.400 0.277 0.000 3.117 40 D HA -0.098 4.636 4.640 0.157 0.000 0.241 40 D C -1.296 175.079 176.300 0.124 0.000 1.385 40 D CA -0.611 53.486 54.000 0.162 0.000 0.855 40 D CB -0.638 40.228 40.800 0.110 0.000 1.498 40 D HN -0.146 8.431 8.370 0.345 0.000 0.584 41 E N -3.731 116.535 120.200 0.110 0.000 2.237 41 E HA -0.356 4.023 4.350 0.050 0.000 0.223 41 E C -0.849 175.789 176.600 0.063 0.000 1.349 41 E CA 1.409 57.849 56.400 0.066 0.000 0.715 41 E CB -2.334 27.394 29.700 0.047 0.000 1.143 41 E HN 0.688 9.123 8.360 0.125 0.000 0.364 42 K N -3.000 117.455 120.400 0.091 0.000 2.590 42 K HA 0.011 4.364 4.320 0.056 0.000 0.218 42 K C -0.637 176.024 176.600 0.102 0.000 1.536 42 K CA -0.228 56.106 56.287 0.078 0.000 1.013 42 K CB 1.807 34.348 32.500 0.069 0.000 1.265 42 K HN -0.093 8.196 8.250 0.132 0.040 0.603 43 R N -2.730 117.876 120.500 0.176 0.000 3.328 43 R HA -0.263 4.291 4.340 0.358 0.000 0.287 43 R C -1.802 174.646 176.300 0.246 0.000 1.126 43 R CA 0.370 56.619 56.100 0.247 0.000 0.764 43 R CB -1.907 28.469 30.300 0.127 0.000 1.380 43 R HN 0.288 8.683 8.270 0.209 0.000 0.428 44 N N -2.557 116.273 118.700 0.217 0.000 2.519 44 N HA 0.300 5.047 4.740 0.011 0.000 0.286 44 N C -1.250 174.180 175.510 -0.133 0.000 1.079 44 N CA -0.761 52.309 53.050 0.034 0.000 0.878 44 N CB 2.078 40.588 38.487 0.038 0.000 1.375 44 N HN -0.483 8.191 8.380 0.290 -0.120 0.514 45 L N -0.249 120.754 121.223 -0.365 0.000 2.399 45 L HA 0.441 4.568 4.340 -0.540 -0.111 0.266 45 L C 0.005 176.775 176.870 -0.167 0.000 1.114 45 L CA -0.636 53.914 54.840 -0.483 0.000 0.804 45 L CB 0.812 42.456 42.059 -0.692 0.000 1.146 45 L HN 0.237 8.287 8.230 -0.300 0.000 0.451 46 Q N -1.666 118.080 119.800 -0.089 0.000 2.345 46 Q HA 0.230 4.569 4.340 -0.002 0.000 0.275 46 Q C -1.308 174.691 176.000 -0.001 0.000 1.063 46 Q CA -1.327 54.470 55.803 -0.011 0.000 0.819 46 Q CB 5.012 33.762 28.738 0.020 0.000 1.356 46 Q HN 0.133 8.331 8.270 -0.093 0.016 0.418 47 c N 5.152 123.722 118.600 -0.049 0.000 2.551 47 c HA -0.065 4.426 4.570 -0.131 0.000 0.378 47 c C -0.260 173.821 174.090 -0.016 0.000 1.101 47 c CA 0.552 56.806 56.329 -0.126 0.000 1.360 47 c CB -1.986 40.289 42.510 -0.392 0.000 1.895 47 c HN 0.912 9.123 8.230 -0.031 0.000 0.540 48 I N 6.642 127.241 120.570 0.049 0.000 2.337 48 I HA -0.021 4.166 4.170 0.029 0.000 0.291 48 I C -1.502 174.628 176.117 0.022 0.000 1.046 48 I CA 0.015 61.342 61.300 0.046 0.000 1.324 48 I CB 0.952 38.971 38.000 0.033 0.000 1.409 48 I HN 0.548 8.820 8.210 0.103 0.000 0.494 49 c N 9.425 128.030 118.600 0.009 0.000 2.246 49 c HA 0.195 4.712 4.570 -0.087 0.000 0.329 49 c C -0.777 173.343 174.090 0.050 0.000 1.221 49 c CA -0.708 55.600 56.329 -0.036 0.000 1.697 49 c CB -1.208 41.250 42.510 -0.088 0.000 2.312 49 c HN 0.582 8.732 8.230 0.034 0.101 0.509 50 D N 5.111 125.508 120.400 -0.006 0.000 2.198 50 D HA 0.383 5.279 4.640 0.175 -0.151 0.245 50 D C -0.416 175.890 176.300 0.009 0.000 1.079 50 D CA -0.326 53.719 54.000 0.074 0.000 0.854 50 D CB 1.889 42.721 40.800 0.054 0.000 1.148 50 D HN 0.878 9.114 8.370 -0.050 0.105 0.456 51 Y N 2.545 122.839 120.300 -0.009 0.000 2.522 51 Y HA 0.058 4.688 4.550 -0.002 -0.081 0.277 51 Y C 0.943 176.848 175.900 0.008 0.000 1.104 51 Y CA 3.084 61.183 58.100 -0.002 0.000 1.260 51 Y CB 1.006 39.463 38.460 -0.004 0.000 1.151 51 Y HN 0.107 8.538 8.280 0.427 0.105 0.539 52 c N -4.039 114.663 118.600 0.171 0.000 2.543 52 c HA -0.019 4.609 4.570 0.096 0.000 0.289 52 c C -0.245 173.894 174.090 0.082 0.000 1.368 52 c CA 0.267 56.660 56.329 0.106 0.000 1.778 52 c CB 0.032 42.598 42.510 0.093 0.000 2.155 52 c HN -0.236 8.107 8.230 0.189 0.000 0.529 53 E N -1.244 119.013 120.200 0.094 0.000 6.456 53 E HA -0.394 4.025 4.350 0.115 0.000 0.224 53 E C -0.867 175.799 176.600 0.109 0.000 1.370 53 E CA 0.363 56.821 56.400 0.096 0.000 1.397 53 E CB -0.879 28.855 29.700 0.057 0.000 0.962 53 E HN -0.087 8.335 8.360 0.103 0.000 0.301 54 Y N 0.000 120.316 120.300 0.027 0.000 0.000 54 Y HA 0.000 4.562 4.550 0.020 0.000 0.000 54 Y CA 0.000 58.114 58.100 0.023 0.000 0.000 54 Y CB 0.000 38.472 38.460 0.020 0.000 0.000 54 Y HN 0.000 8.446 8.280 0.276 0.000 0.000