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 2bi6_1_H DATA FIRST_RESID 1 DATA SEQUENCE EEYKCYCTDT YSDcPGFcKT cKAEFGKYIc LDLISPNDCV K 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 1 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 1 E C 0.000 176.617 176.600 0.029 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.006 0.000 0.812 2 E N 1.192 121.434 120.200 0.070 0.000 4.230 2 E HA 0.139 4.533 4.350 0.072 0.000 0.218 2 E C -1.694 175.059 176.600 0.256 0.000 1.140 2 E CA 0.448 56.916 56.400 0.113 0.000 1.405 2 E CB 0.151 29.912 29.700 0.102 0.000 1.193 2 E HN -0.153 8.252 8.360 0.075 0.000 0.423 3 Y N -1.568 118.731 120.300 -0.002 0.000 3.035 3 Y HA -0.091 4.471 4.550 0.020 0.000 0.388 3 Y C -1.662 174.246 175.900 0.012 0.000 1.268 3 Y CA -0.091 58.019 58.100 0.016 0.000 1.128 3 Y CB 1.235 39.718 38.460 0.038 0.000 1.820 3 Y HN -0.413 7.939 8.280 0.120 0.000 0.432 4 K N -0.336 120.099 120.400 0.059 0.000 2.152 4 K HA -0.216 4.097 4.320 -0.010 0.000 0.206 4 K C -1.005 175.667 176.600 0.120 0.000 1.048 4 K CA 1.939 58.267 56.287 0.070 0.000 0.933 4 K CB 0.061 32.622 32.500 0.101 0.000 0.721 4 K HN 0.073 8.260 8.250 -0.105 0.000 0.447 5 C N -4.019 115.394 119.300 0.188 0.000 0.168 5 C HA -0.295 4.017 4.460 -0.247 0.000 0.017 5 C C -2.181 172.821 174.990 0.020 0.000 0.171 5 C CA -0.603 58.379 59.018 -0.061 0.000 0.499 5 C CB -0.564 27.107 27.740 -0.116 0.000 3.212 5 C HN -0.402 8.030 8.230 0.367 0.018 1.118 6 Y N -3.940 116.404 120.300 0.073 0.000 2.373 6 Y HA 0.377 5.008 4.550 0.077 -0.034 0.336 6 Y C -0.234 175.708 175.900 0.069 0.000 0.979 6 Y CA -2.921 55.223 58.100 0.073 0.000 1.080 6 Y CB 0.923 39.428 38.460 0.074 0.000 1.190 6 Y HN -0.168 7.370 8.280 -1.237 0.000 0.446 7 C N 4.819 124.223 119.300 0.174 0.000 2.632 7 C HA 0.155 4.648 4.460 0.054 0.000 0.415 7 C C 0.395 175.525 174.990 0.233 0.000 1.332 7 C CA 0.505 59.606 59.018 0.138 0.000 1.874 7 C CB 0.928 28.741 27.740 0.121 0.000 2.596 7 C HN 0.725 9.069 8.230 0.190 0.000 0.590 8 T N 3.838 118.508 114.554 0.192 0.000 3.332 8 T HA 0.264 5.008 4.350 0.246 -0.247 0.304 8 T C -0.529 174.233 174.700 0.103 0.000 0.971 8 T CA -1.695 60.524 62.100 0.198 0.000 0.954 8 T CB 0.527 69.516 68.868 0.202 0.000 1.175 8 T HN 0.086 8.399 8.240 0.123 0.000 0.519 9 D N 3.283 123.733 120.400 0.085 0.000 2.364 9 D HA -0.122 4.454 4.640 -0.106 0.000 0.236 9 D C -0.660 175.247 176.300 -0.655 0.000 1.221 9 D CA 1.461 55.373 54.000 -0.148 0.000 0.891 9 D CB 1.867 42.662 40.800 -0.007 0.000 1.190 9 D HN -0.637 7.842 8.370 0.182 0.000 0.449 10 T N -4.024 110.117 114.554 -0.689 0.000 2.929 10 T HA 0.243 4.340 4.350 -0.565 -0.087 0.284 10 T C -1.268 172.875 174.700 -0.928 0.000 1.014 10 T CA -1.105 60.597 62.100 -0.663 0.000 1.051 10 T CB 1.561 70.342 68.868 -0.145 0.000 1.028 10 T HN 0.145 8.140 8.240 -0.409 0.000 0.485 11 Y N -0.601 119.881 120.300 0.305 0.000 2.829 11 Y HA 0.209 4.882 4.550 0.205 0.000 0.322 11 Y C -0.624 175.511 175.900 0.392 0.000 1.357 11 Y CA -1.831 56.430 58.100 0.269 0.000 1.081 11 Y CB 2.493 41.054 38.460 0.168 0.000 1.339 11 Y HN -0.614 7.704 8.280 0.126 0.037 0.469 12 S N -1.462 114.530 115.700 0.485 0.000 2.554 12 S HA 0.046 4.774 4.470 0.430 0.000 0.226 12 S C -1.219 173.674 174.600 0.489 0.000 0.980 12 S CA 0.471 58.932 58.200 0.435 0.000 0.939 12 S CB 0.771 64.106 63.200 0.224 0.000 0.832 12 S HN 0.217 8.766 8.310 0.398 0.000 0.486 13 D N -1.613 118.887 120.400 0.168 0.000 2.710 13 D HA 0.022 4.529 4.640 -0.222 0.000 0.276 13 D C -1.647 174.084 176.300 -0.948 0.000 1.267 13 D CA -0.247 53.526 54.000 -0.377 0.000 0.772 13 D CB 3.181 43.906 40.800 -0.124 0.000 1.299 13 D HN -0.625 7.796 8.370 0.203 0.071 0.421 14 c N 2.645 120.729 118.600 -0.860 0.000 2.624 14 c HA 0.164 4.252 4.570 -0.803 0.000 0.397 14 c C -1.259 172.458 174.090 -0.622 0.000 1.331 14 c CA -2.238 53.672 56.329 -0.698 0.000 1.716 14 c CB -2.416 39.840 42.510 -0.422 0.000 2.452 14 c HN 0.192 8.054 8.230 -0.614 0.000 0.586 15 P HA 0.108 3.974 4.420 -0.925 0.000 0.278 15 P C 0.548 177.248 177.300 -1.000 0.000 1.238 15 P CA -0.473 61.883 63.100 -1.241 0.000 0.794 15 P CB 0.941 31.078 31.700 -2.605 0.000 0.955 16 G N 0.309 108.652 108.800 -0.762 0.000 2.448 16 G HA2 -0.272 3.501 3.960 -0.313 0.000 0.219 16 G HA3 -0.272 3.525 3.960 -0.273 0.000 0.219 16 G C 0.675 175.378 174.900 -0.327 0.000 1.127 16 G CA 1.737 46.596 45.100 -0.402 0.000 0.766 16 G HN 0.422 8.283 8.290 -0.715 0.000 0.552 17 F N -4.059 115.812 119.950 -0.133 0.000 2.456 17 F HA 0.082 4.572 4.527 -0.063 0.000 0.298 17 F C -0.777 174.972 175.800 -0.084 0.000 1.104 17 F CA -1.654 56.291 58.000 -0.092 0.000 1.435 17 F CB -0.444 38.505 39.000 -0.085 0.000 1.078 17 F HN -0.505 7.007 8.300 -1.274 0.023 0.546 18 c N 2.815 121.289 118.600 -0.211 0.000 3.169 18 c HA 0.272 4.913 4.570 0.118 0.000 0.232 18 c C -0.297 173.701 174.090 -0.152 0.000 1.316 18 c CA -1.891 54.433 56.329 -0.008 0.000 1.545 18 c CB -1.079 41.522 42.510 0.152 0.000 1.785 18 c HN -0.372 7.124 8.230 -0.948 0.165 0.454 19 K N 1.808 122.142 120.400 -0.110 0.000 2.160 19 K HA -0.249 3.969 4.320 -0.169 0.000 0.206 19 K C 0.116 176.675 176.600 -0.069 0.000 1.047 19 K CA 2.256 58.477 56.287 -0.111 0.000 0.930 19 K CB -0.178 32.284 32.500 -0.063 0.000 0.720 19 K HN -0.116 8.095 8.250 -0.064 0.000 0.450 20 T N 2.899 117.445 114.554 -0.013 0.000 3.414 20 T HA 0.107 4.468 4.350 0.018 0.000 0.304 20 T C -1.488 173.249 174.700 0.061 0.000 1.241 20 T CA -0.122 61.995 62.100 0.028 0.000 1.076 20 T CB -1.328 67.573 68.868 0.055 0.000 1.134 20 T HN -0.395 7.819 8.240 0.005 0.028 0.759 21 c N 2.859 121.479 118.600 0.033 0.000 2.388 21 c HA 0.314 4.991 4.570 0.178 0.000 0.362 21 c C -0.423 173.858 174.090 0.318 0.000 1.266 21 c CA -2.979 53.419 56.329 0.115 0.000 2.028 21 c CB 1.025 43.383 42.510 -0.254 0.000 2.440 21 c HN -0.257 7.938 8.230 -0.013 0.027 0.547 22 K N 5.096 125.746 120.400 0.417 0.000 2.464 22 K HA 0.205 4.612 4.320 0.146 0.000 0.252 22 K C -1.300 175.306 176.600 0.011 0.000 1.000 22 K CA -1.000 55.407 56.287 0.201 0.000 0.951 22 K CB 1.676 34.240 32.500 0.106 0.000 1.183 22 K HN -0.087 8.450 8.250 0.479 0.000 0.445 23 A N 8.036 130.686 122.820 -0.283 0.000 2.410 23 A HA 0.321 4.094 4.320 -1.290 -0.228 0.292 23 A C -0.715 176.493 177.584 -0.627 0.000 1.232 23 A CA -0.372 51.140 52.037 -0.875 0.000 0.893 23 A CB 0.299 18.751 19.000 -0.912 0.000 1.131 23 A HN 0.557 8.671 8.150 -0.061 0.000 0.530 24 E N 3.276 122.965 120.200 -0.852 0.000 2.343 24 E HA 0.331 4.182 4.350 -0.831 0.000 0.270 24 E C -0.388 175.232 176.600 -1.633 0.000 0.895 24 E CA -1.578 54.000 56.400 -1.370 0.000 0.767 24 E CB 3.363 31.862 29.700 -2.002 0.000 1.248 24 E HN -0.095 7.787 8.360 -0.797 0.000 0.440 25 F N -3.258 116.647 119.950 -0.075 0.000 3.100 25 F HA -0.419 4.080 4.527 -0.048 0.000 0.283 25 F C -0.234 175.524 175.800 -0.069 0.000 0.841 25 F CA 0.472 58.436 58.000 -0.059 0.000 1.026 25 F CB -2.495 36.478 39.000 -0.045 0.000 1.209 25 F HN 0.663 8.604 8.300 -0.598 0.000 0.487 26 G N -5.312 103.408 108.800 -0.132 0.000 2.284 26 G HA2 -0.341 3.543 3.960 -0.127 0.000 0.230 26 G HA3 -0.341 3.611 3.960 -0.013 0.000 0.230 26 G C -0.983 173.842 174.900 -0.124 0.000 1.021 26 G CA -0.289 44.754 45.100 -0.094 0.000 0.619 26 G HN -0.061 7.981 8.290 -0.302 0.067 0.510 27 K N 0.227 120.583 120.400 -0.073 0.000 2.632 27 K HA 0.546 4.924 4.320 0.005 -0.054 0.267 27 K C -1.677 174.788 176.600 -0.225 0.000 1.028 27 K CA -1.323 54.946 56.287 -0.029 0.000 1.045 27 K CB 2.399 34.974 32.500 0.126 0.000 1.400 27 K HN -0.291 7.888 8.250 0.022 0.084 0.522 28 Y N -3.447 116.881 120.300 0.047 0.000 2.650 28 Y HA 0.309 5.046 4.550 0.016 -0.177 0.331 28 Y C -0.494 175.434 175.900 0.047 0.000 1.082 28 Y CA -1.537 56.608 58.100 0.075 0.000 1.171 28 Y CB 4.530 43.155 38.460 0.276 0.000 1.326 28 Y HN -0.220 8.193 8.280 0.186 -0.022 0.513 29 I N -2.689 118.104 120.570 0.372 0.000 2.627 29 I HA 0.232 4.641 4.170 0.119 -0.167 0.288 29 I C -1.520 174.812 176.117 0.359 0.000 1.202 29 I CA -1.139 60.311 61.300 0.249 0.000 1.050 29 I CB 3.223 41.350 38.000 0.212 0.000 1.264 29 I HN 0.165 8.785 8.210 0.559 -0.075 0.429 30 c N 7.440 126.292 118.600 0.421 0.000 2.536 30 c HA 0.170 4.991 4.570 0.418 0.000 0.396 30 c C -0.018 174.241 174.090 0.281 0.000 1.279 30 c CA -0.807 55.785 56.329 0.437 0.000 2.148 30 c CB 0.034 42.882 42.510 0.563 0.000 2.584 30 c HN 0.346 8.681 8.230 0.329 0.092 0.579 31 L N 6.757 128.115 121.223 0.226 0.000 3.186 31 L HA 0.383 4.829 4.340 0.176 0.000 0.292 31 L C -1.055 175.910 176.870 0.159 0.000 1.303 31 L CA -1.041 53.900 54.840 0.168 0.000 0.940 31 L CB -0.605 41.524 42.059 0.116 0.000 1.358 31 L HN 0.230 8.591 8.230 0.219 0.000 0.581 32 D N 0.064 120.584 120.400 0.200 0.000 2.340 32 D HA 0.059 4.782 4.640 0.138 0.000 0.251 32 D C -1.748 174.680 176.300 0.213 0.000 1.080 32 D CA -0.710 53.395 54.000 0.176 0.000 0.971 32 D CB 3.077 43.983 40.800 0.176 0.000 1.137 32 D HN -0.545 7.908 8.370 0.237 0.059 0.475 33 L N 1.109 122.439 121.223 0.178 0.000 2.529 33 L HA 0.510 5.240 4.340 0.293 -0.214 0.260 33 L C -1.440 175.517 176.870 0.145 0.000 0.997 33 L CA -0.575 54.395 54.840 0.216 0.000 0.885 33 L CB 1.795 43.981 42.059 0.212 0.000 1.185 33 L HN 0.265 8.578 8.230 0.139 0.000 0.442 34 I N 3.846 124.486 120.570 0.116 0.000 2.842 34 I HA 0.130 4.335 4.170 0.057 0.000 0.296 34 I C -2.767 173.371 176.117 0.035 0.000 1.538 34 I CA -0.552 60.787 61.300 0.065 0.000 0.994 34 I CB 4.630 42.663 38.000 0.056 0.000 1.372 34 I HN 0.091 8.374 8.210 0.121 0.000 0.478 35 S N 2.078 117.785 115.700 0.011 0.000 2.382 35 S HA 0.342 4.806 4.470 -0.009 0.000 0.228 35 S C -1.479 173.111 174.600 -0.017 0.000 0.996 35 S CA -2.033 56.163 58.200 -0.007 0.000 1.094 35 S CB 1.013 64.208 63.200 -0.008 0.000 1.209 35 S HN 0.023 8.336 8.310 0.005 0.000 0.420 36 P HA 0.133 4.543 4.420 -0.018 0.000 0.236 36 P C -0.899 176.390 177.300 -0.018 0.000 1.177 36 P CA 1.367 64.458 63.100 -0.015 0.000 0.773 36 P CB 0.235 31.930 31.700 -0.009 0.000 0.878 37 N N -3.541 115.148 118.700 -0.019 0.000 2.575 37 N HA -0.031 4.698 4.740 -0.018 0.000 0.258 37 N C -0.120 175.378 175.510 -0.020 0.000 1.019 37 N CA 0.056 53.095 53.050 -0.019 0.000 0.909 37 N CB 1.303 39.779 38.487 -0.018 0.000 1.728 37 N HN -0.080 8.232 8.380 -0.020 0.057 0.604 38 D N -1.200 119.187 120.400 -0.023 0.000 1.441 38 D HA 0.012 4.641 4.640 -0.019 0.000 0.840 38 D C -2.174 174.106 176.300 -0.034 0.000 0.439 38 D CA 0.720 54.706 54.000 -0.023 0.000 1.025 38 D CB 0.884 41.673 40.800 -0.019 0.000 2.466 38 D HN -0.082 8.273 8.370 -0.025 0.000 0.299 39 C N -2.301 116.977 119.300 -0.037 0.000 3.292 39 C HA 0.156 4.582 4.460 -0.058 0.000 0.368 39 C C -0.466 174.496 174.990 -0.046 0.000 1.141 39 C CA -0.404 58.585 59.018 -0.049 0.000 1.194 39 C CB 1.975 29.684 27.740 -0.051 0.000 1.533 39 C HN -0.358 7.853 8.230 -0.031 0.000 0.532 40 V N 4.563 124.443 119.914 -0.056 0.000 3.219 40 V HA 0.161 4.255 4.120 -0.043 0.000 0.377 40 V C -0.481 175.587 176.094 -0.044 0.000 1.275 40 V CA 1.553 63.821 62.300 -0.053 0.000 1.366 40 V CB -0.723 31.056 31.823 -0.073 0.000 1.282 40 V HN 0.345 8.495 8.190 -0.067 0.000 0.487 41 K N 0.000 120.377 120.400 -0.038 0.000 0.000 41 K HA 0.000 4.305 4.320 -0.026 0.000 0.000 41 K CA 0.000 56.269 56.287 -0.030 0.000 0.000 41 K CB 0.000 32.481 32.500 -0.032 0.000 0.000 41 K HN 0.000 8.115 8.250 -0.038 0.112 0.000