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 2kgg_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVCAAQNCQR PCKDKVDWVQ CDGGCDEWFH QVCVGVSPEM AENEDYICIN DATA SEQUENCE CA 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 S HA 0.000 4.494 4.470 0.040 0.000 0.327 1 S C 0.000 174.666 174.600 0.109 0.000 1.055 1 S CA 0.000 58.235 58.200 0.058 0.000 1.107 1 S CB 0.000 63.222 63.200 0.038 0.000 0.593 2 V N 3.421 123.392 119.914 0.096 0.000 2.483 2 V HA 0.191 4.403 4.120 0.152 0.000 0.295 2 V C 0.128 176.301 176.094 0.132 0.000 1.035 2 V CA -0.624 61.747 62.300 0.119 0.000 0.896 2 V CB 0.921 32.790 31.823 0.077 0.000 0.986 2 V HN 0.071 8.301 8.190 0.067 0.000 0.447 3 C N 5.014 124.423 119.300 0.182 0.000 2.517 3 C HA 0.436 4.990 4.460 0.157 0.000 0.357 3 C C -0.130 174.880 174.990 0.034 0.000 1.485 3 C CA -2.651 56.458 59.018 0.153 0.000 2.148 3 C CB 2.025 29.870 27.740 0.175 0.000 2.019 3 C HN 0.306 8.670 8.230 0.222 0.000 0.576 4 A N 1.456 124.199 122.820 -0.129 0.000 2.269 4 A HA 0.149 4.415 4.320 -0.091 0.000 0.302 4 A C -2.103 175.443 177.584 -0.063 0.000 1.266 4 A CA -0.203 51.687 52.037 -0.246 0.000 0.894 4 A CB 0.169 18.770 19.000 -0.666 0.000 1.147 4 A HN 0.240 8.283 8.150 -0.179 0.000 0.537 5 A N 4.319 127.212 122.820 0.122 0.000 2.590 5 A HA 0.149 4.691 4.320 0.370 0.000 0.309 5 A C -0.657 177.015 177.584 0.147 0.000 1.039 5 A CA 0.193 52.374 52.037 0.241 0.000 0.824 5 A CB 1.758 20.907 19.000 0.248 0.000 1.247 5 A HN 0.140 8.336 8.150 0.077 0.000 0.394 6 Q N 1.992 121.875 119.800 0.139 0.000 2.217 6 Q HA -0.377 4.010 4.340 0.079 0.000 0.209 6 Q C 0.015 176.056 176.000 0.068 0.000 0.988 6 Q CA 2.463 58.319 55.803 0.089 0.000 0.878 6 Q CB 0.291 29.075 28.738 0.077 0.000 0.909 6 Q HN 0.523 8.895 8.270 0.170 0.000 0.424 7 N N -2.429 116.314 118.700 0.072 0.000 2.664 7 N HA 0.068 4.833 4.740 0.042 0.000 0.257 7 N C -1.874 173.666 175.510 0.049 0.000 1.108 7 N CA -0.319 52.761 53.050 0.049 0.000 0.822 7 N CB 0.766 39.273 38.487 0.033 0.000 1.199 7 N HN -0.447 7.965 8.380 0.092 0.023 0.529 8 C N 5.493 124.824 119.300 0.051 0.000 2.265 8 C HA 0.189 4.678 4.460 0.048 0.000 0.332 8 C C 0.420 175.406 174.990 -0.008 0.000 1.248 8 C CA -0.820 58.225 59.018 0.046 0.000 1.727 8 C CB 0.733 28.531 27.740 0.097 0.000 2.348 8 C HN 0.676 8.937 8.230 0.052 0.000 0.519 9 Q N 6.707 126.466 119.800 -0.067 0.000 2.437 9 Q HA -0.262 4.042 4.340 -0.061 0.000 0.210 9 Q C -0.219 175.704 176.000 -0.129 0.000 0.972 9 Q CA 0.919 56.662 55.803 -0.101 0.000 0.903 9 Q CB 0.158 28.812 28.738 -0.140 0.000 0.967 9 Q HN 0.670 8.895 8.270 -0.075 0.000 0.486 10 R N -4.686 115.725 120.500 -0.147 0.000 3.322 10 R HA -0.325 4.001 4.340 -0.024 0.000 0.253 10 R C -2.704 173.491 176.300 -0.175 0.000 0.987 10 R CA -0.157 55.885 56.100 -0.097 0.000 0.666 10 R CB -2.254 28.054 30.300 0.013 0.000 1.072 10 R HN -0.669 7.431 8.270 -0.110 0.104 0.447 11 P HA 0.024 4.354 4.420 -0.150 0.000 0.281 11 P C -1.411 175.815 177.300 -0.124 0.000 1.252 11 P CA -0.472 62.461 63.100 -0.278 0.000 0.778 11 P CB 0.725 32.209 31.700 -0.360 0.000 0.895 12 C N 3.992 123.301 119.300 0.015 0.000 2.293 12 C HA 0.207 4.820 4.460 0.255 0.000 0.323 12 C C -1.191 173.857 174.990 0.098 0.000 1.240 12 C CA -0.791 58.308 59.018 0.135 0.000 1.497 12 C CB 0.121 27.943 27.740 0.136 0.000 2.171 12 C HN 0.383 8.608 8.230 -0.008 0.000 0.465 13 K N 6.519 127.000 120.400 0.135 0.000 2.482 13 K HA 0.236 4.598 4.320 0.071 0.000 0.257 13 K C -0.959 175.723 176.600 0.136 0.000 0.969 13 K CA -1.001 55.344 56.287 0.098 0.000 0.842 13 K CB 3.089 35.624 32.500 0.057 0.000 1.359 13 K HN 0.149 8.527 8.250 0.214 0.000 0.441 14 D N 0.353 120.810 120.400 0.095 0.000 2.350 14 D HA -0.027 4.677 4.640 0.107 0.000 0.213 14 D C -0.010 176.343 176.300 0.089 0.000 1.031 14 D CA 1.033 55.087 54.000 0.089 0.000 0.861 14 D CB 0.157 40.989 40.800 0.053 0.000 0.926 14 D HN 0.266 8.677 8.370 0.069 0.000 0.520 15 K N -0.993 119.458 120.400 0.086 0.000 2.455 15 K HA 0.160 4.524 4.320 0.074 0.000 0.206 15 K C -1.401 175.253 176.600 0.089 0.000 1.027 15 K CA -0.774 55.558 56.287 0.074 0.000 1.113 15 K CB 0.247 32.775 32.500 0.047 0.000 0.850 15 K HN -0.327 7.905 8.250 0.082 0.067 0.503 16 V N 2.774 122.767 119.914 0.132 0.000 2.311 16 V HA 0.071 4.240 4.120 0.081 0.000 0.275 16 V C -2.203 174.039 176.094 0.245 0.000 1.022 16 V CA -1.603 60.772 62.300 0.125 0.000 0.830 16 V CB 1.303 33.160 31.823 0.057 0.000 1.012 16 V HN -0.708 7.511 8.190 0.164 0.069 0.452 17 D N 10.038 130.563 120.400 0.208 0.000 2.372 17 D HA -0.067 4.831 4.640 0.431 0.000 0.243 17 D C -1.309 175.193 176.300 0.337 0.000 1.121 17 D CA 1.768 55.956 54.000 0.312 0.000 0.898 17 D CB 0.960 41.878 40.800 0.197 0.000 1.202 17 D HN -0.218 8.234 8.370 0.136 0.000 0.428 18 W N -1.525 119.861 121.300 0.143 0.000 2.576 18 W HA 0.210 4.956 4.660 0.144 0.000 0.360 18 W C -0.248 176.456 176.519 0.309 0.000 1.109 18 W CA -1.133 56.341 57.345 0.214 0.000 1.237 18 W CB 2.368 31.967 29.460 0.232 0.000 1.369 18 W HN -0.274 8.306 8.180 0.667 0.000 0.609 19 V N -3.214 116.985 119.914 0.475 0.000 2.604 19 V HA 0.472 4.713 4.120 0.203 0.000 0.305 19 V C -2.097 174.111 176.094 0.189 0.000 1.043 19 V CA -2.670 59.773 62.300 0.237 0.000 0.888 19 V CB 3.578 35.383 31.823 -0.031 0.000 0.995 19 V HN 0.674 9.146 8.190 0.469 0.000 0.429 20 Q N 4.531 124.194 119.800 -0.228 0.000 2.282 20 Q HA 0.695 5.026 4.340 -0.383 -0.221 0.260 20 Q C -0.061 175.921 176.000 -0.031 0.000 0.964 20 Q CA -2.149 53.361 55.803 -0.488 0.000 0.880 20 Q CB 2.895 30.875 28.738 -1.265 0.000 1.286 20 Q HN 0.126 8.263 8.270 -0.221 0.000 0.445 21 C N 5.719 125.101 119.300 0.136 0.000 2.227 21 C HA 0.597 5.254 4.460 -0.083 -0.247 0.333 21 C C 0.078 175.029 174.990 -0.065 0.000 1.145 21 C CA -3.170 55.844 59.018 -0.007 0.000 1.643 21 C CB -1.495 26.196 27.740 -0.082 0.000 2.185 21 C HN 0.303 8.713 8.230 0.300 0.000 0.497 22 D N 6.026 126.371 120.400 -0.092 0.000 2.344 22 D HA -0.044 4.551 4.640 -0.075 0.000 0.242 22 D C 0.281 176.541 176.300 -0.067 0.000 1.159 22 D CA 1.652 55.605 54.000 -0.077 0.000 0.859 22 D CB -0.584 40.176 40.800 -0.066 0.000 0.925 22 D HN 0.338 8.652 8.370 -0.093 0.000 0.510 23 G N -2.834 105.917 108.800 -0.081 0.000 3.088 23 G HA2 0.228 4.147 3.960 -0.068 0.000 0.217 23 G HA3 0.228 4.126 3.960 -0.103 0.000 0.217 23 G C -0.188 174.683 174.900 -0.048 0.000 1.159 23 G CA -0.440 44.614 45.100 -0.076 0.000 0.760 23 G HN 0.177 8.262 8.290 -0.091 0.150 0.550 24 G N -1.787 106.993 108.800 -0.033 0.000 3.259 24 G HA2 -0.115 3.836 3.960 -0.015 0.000 0.217 24 G HA3 -0.115 3.835 3.960 -0.017 0.000 0.217 24 G C 0.042 174.942 174.900 0.000 0.000 0.993 24 G CA 0.406 45.496 45.100 -0.016 0.000 0.836 24 G HN -0.689 7.530 8.290 -0.036 0.050 0.514 25 C N 0.567 119.875 119.300 0.014 0.000 2.527 25 C HA 0.231 4.707 4.460 0.027 0.000 0.280 25 C C 0.256 175.258 174.990 0.020 0.000 1.353 25 C CA -0.081 58.958 59.018 0.035 0.000 1.749 25 C CB 0.670 28.462 27.740 0.087 0.000 2.088 25 C HN -0.050 8.187 8.230 0.011 0.000 0.508 26 D N -2.738 117.661 120.400 -0.001 0.000 3.012 26 D HA -0.342 4.310 4.640 -0.108 -0.077 0.222 26 D C -1.603 174.649 176.300 -0.081 0.000 1.167 26 D CA 1.571 55.540 54.000 -0.052 0.000 0.854 26 D CB -1.722 39.073 40.800 -0.007 0.000 1.107 26 D HN -0.043 8.328 8.370 0.001 0.000 0.421 27 E N -3.888 116.279 120.200 -0.055 0.000 2.318 27 E HA 0.065 4.432 4.350 0.028 0.000 0.265 27 E C -0.872 175.572 176.600 -0.259 0.000 1.069 27 E CA -0.868 55.462 56.400 -0.117 0.000 0.893 27 E CB 2.057 31.627 29.700 -0.217 0.000 1.076 27 E HN -0.577 7.751 8.360 0.022 0.046 0.414 28 W N -1.805 119.363 121.300 -0.220 0.000 2.478 28 W HA 0.490 5.451 4.660 0.204 -0.179 0.318 28 W C -0.518 175.893 176.519 -0.180 0.000 1.062 28 W CA -1.395 55.941 57.345 -0.014 0.000 1.210 28 W CB 2.013 31.540 29.460 0.111 0.000 1.325 28 W HN 0.086 8.321 8.180 0.092 0.000 0.496 29 F N -0.063 120.089 119.950 0.337 0.000 2.556 29 F HA 0.688 5.446 4.527 0.143 -0.145 0.327 29 F C -0.105 175.667 175.800 -0.046 0.000 1.059 29 F CA -2.121 55.968 58.000 0.148 0.000 0.953 29 F CB 3.564 42.650 39.000 0.144 0.000 1.227 29 F HN 1.076 9.681 8.300 0.696 0.112 0.478 30 H N -0.275 118.787 119.070 -0.014 0.000 2.487 30 H HA 0.254 4.521 4.556 -0.482 0.000 0.333 30 H C 1.160 176.386 175.328 -0.170 0.000 1.114 30 H CA 0.404 56.272 56.048 -0.300 0.000 1.310 30 H CB 1.652 31.165 29.762 -0.415 0.000 1.462 30 H HN -0.046 8.354 8.280 0.199 0.000 0.516 31 Q N 6.354 126.117 119.800 -0.061 0.000 2.124 31 Q HA -0.386 3.852 4.340 -0.171 0.000 0.202 31 Q C 1.213 177.163 176.000 -0.084 0.000 0.977 31 Q CA 4.554 60.293 55.803 -0.105 0.000 0.850 31 Q CB -0.042 28.639 28.738 -0.094 0.000 0.901 31 Q HN 0.893 9.107 8.270 -0.093 0.000 0.429 32 V N -1.181 118.687 119.914 -0.077 0.000 2.407 32 V HA -0.344 3.735 4.120 -0.068 0.000 0.245 32 V C 1.743 177.800 176.094 -0.062 0.000 1.041 32 V CA 3.347 65.599 62.300 -0.080 0.000 1.040 32 V CB -0.133 31.624 31.823 -0.109 0.000 0.671 32 V HN 0.036 8.175 8.190 -0.085 0.000 0.455 33 C N -2.308 116.962 119.300 -0.051 0.000 2.450 33 C HA -0.148 4.292 4.460 -0.034 0.000 0.279 33 C C 0.897 175.915 174.990 0.047 0.000 1.335 33 C CA 1.220 60.231 59.018 -0.011 0.000 1.749 33 C CB -1.727 26.012 27.740 -0.001 0.000 1.963 33 C HN -0.026 8.171 8.230 -0.055 0.000 0.501 34 V N 0.211 120.160 119.914 0.059 0.000 3.621 34 V HA 0.158 4.342 4.120 0.107 0.000 0.285 34 V C -0.618 175.474 176.094 -0.004 0.000 1.346 34 V CA -0.971 61.372 62.300 0.073 0.000 1.104 34 V CB 1.338 33.239 31.823 0.130 0.000 0.913 34 V HN -0.176 8.039 8.190 0.042 0.000 0.432 35 G N 1.147 109.926 108.800 -0.035 0.000 2.415 35 G HA2 -0.326 3.626 3.960 -0.047 0.000 0.283 35 G HA3 -0.326 3.620 3.960 -0.022 0.000 0.283 35 G C -0.759 174.086 174.900 -0.091 0.000 1.014 35 G CA 0.593 45.664 45.100 -0.048 0.000 1.323 35 G HN -0.776 7.298 8.290 -0.025 0.200 0.502 36 V N 2.797 122.626 119.914 -0.143 0.000 2.876 36 V HA 0.223 4.257 4.120 -0.143 0.000 0.312 36 V C -1.559 174.470 176.094 -0.109 0.000 1.085 36 V CA -1.115 61.076 62.300 -0.183 0.000 0.945 36 V CB 4.291 35.888 31.823 -0.377 0.000 1.017 36 V HN 0.303 8.288 8.190 -0.129 0.127 0.428 37 S N 3.867 119.522 115.700 -0.075 0.000 2.617 37 S HA 0.605 5.048 4.470 -0.045 0.000 0.283 37 S C -0.139 174.437 174.600 -0.039 0.000 1.189 37 S CA -3.103 55.069 58.200 -0.046 0.000 1.036 37 S CB 0.787 63.970 63.200 -0.028 0.000 1.014 37 S HN -0.116 8.153 8.310 -0.067 0.000 0.522 38 P HA -0.072 4.561 4.420 -0.002 -0.215 0.221 38 P C 1.373 178.674 177.300 0.002 0.000 1.145 38 P CA 1.977 65.074 63.100 -0.005 0.000 0.795 38 P CB 0.323 32.025 31.700 0.004 0.000 0.775 39 E N -2.325 117.873 120.200 -0.002 0.000 2.107 39 E HA -0.225 4.130 4.350 0.008 0.000 0.191 39 E C 1.866 178.469 176.600 0.004 0.000 0.982 39 E CA 2.720 59.122 56.400 0.003 0.000 0.809 39 E CB -0.392 29.308 29.700 0.001 0.000 0.756 39 E HN 0.303 8.592 8.360 -0.009 0.066 0.459 40 M N 0.132 119.730 119.600 -0.004 0.000 2.200 40 M HA -0.269 4.217 4.480 0.011 0.000 0.265 40 M C 1.558 177.864 176.300 0.010 0.000 1.066 40 M CA 3.426 58.728 55.300 0.002 0.000 1.127 40 M CB 0.065 32.660 32.600 -0.007 0.000 1.379 40 M HN -0.219 7.920 8.290 -0.015 0.143 0.420 41 A N -1.443 121.375 122.820 -0.002 0.000 1.883 41 A HA -0.260 4.068 4.320 0.014 0.000 0.217 41 A C 1.551 179.157 177.584 0.037 0.000 1.186 41 A CA 2.781 54.827 52.037 0.016 0.000 0.624 41 A CB -0.596 18.416 19.000 0.020 0.000 0.822 41 A HN -0.606 7.534 8.150 -0.016 0.000 0.444 42 E N -3.323 116.897 120.200 0.033 0.000 2.371 42 E HA -0.096 4.280 4.350 0.043 0.000 0.194 42 E C 0.842 177.459 176.600 0.028 0.000 1.012 42 E CA 1.491 57.912 56.400 0.035 0.000 0.860 42 E CB 0.278 29.998 29.700 0.033 0.000 0.811 42 E HN -0.579 7.797 8.360 0.025 0.000 0.502 43 N N -3.241 115.473 118.700 0.024 0.000 2.460 43 N HA 0.096 4.848 4.740 0.019 0.000 0.193 43 N C -0.344 175.178 175.510 0.020 0.000 1.080 43 N CA 1.183 54.245 53.050 0.020 0.000 0.869 43 N CB 2.202 40.699 38.487 0.015 0.000 1.201 43 N HN -0.618 7.626 8.380 0.023 0.150 0.457 44 E N -0.299 119.917 120.200 0.026 0.000 2.339 44 E HA 0.177 4.539 4.350 0.019 0.000 0.262 44 E C -1.728 174.895 176.600 0.038 0.000 0.934 44 E CA -1.001 55.416 56.400 0.027 0.000 0.802 44 E CB 2.697 32.414 29.700 0.029 0.000 1.275 44 E HN -0.113 8.155 8.360 0.029 0.109 0.427 45 D N 0.589 121.005 120.400 0.028 0.000 2.313 45 D HA 0.060 4.717 4.640 0.028 0.000 0.239 45 D C -0.695 175.626 176.300 0.035 0.000 1.142 45 D CA -0.149 53.864 54.000 0.021 0.000 0.847 45 D CB 0.379 41.172 40.800 -0.010 0.000 1.082 45 D HN 0.143 8.522 8.370 0.016 0.000 0.480 46 Y N 7.608 127.862 120.300 -0.077 0.000 2.584 46 Y HA 0.021 4.507 4.550 -0.107 0.000 0.351 46 Y C -1.723 174.090 175.900 -0.144 0.000 1.030 46 Y CA -0.304 57.727 58.100 -0.115 0.000 1.332 46 Y CB 0.065 38.447 38.460 -0.130 0.000 1.148 46 Y HN 0.273 8.628 8.280 0.124 0.000 0.528 47 I N 6.007 126.185 120.570 -0.653 0.000 2.428 47 I HA 0.076 3.940 4.170 -0.509 0.000 0.296 47 I C -0.429 175.047 176.117 -1.069 0.000 0.985 47 I CA -2.030 58.886 61.300 -0.639 0.000 1.260 47 I CB 0.778 38.585 38.000 -0.322 0.000 1.389 47 I HN -0.209 7.756 8.210 -0.408 0.000 0.484 48 C N 3.161 121.979 119.300 -0.803 0.000 2.380 48 C HA 0.387 4.246 4.460 -1.002 0.000 0.393 48 C C 0.953 175.752 174.990 -0.319 0.000 1.284 48 C CA -2.924 55.653 59.018 -0.736 0.000 2.033 48 C CB 3.315 30.707 27.740 -0.580 0.000 2.165 48 C HN 0.045 7.964 8.230 -0.517 0.000 0.540 49 I N -0.707 119.758 120.570 -0.175 0.000 2.264 49 I HA -0.472 3.650 4.170 -0.081 0.000 0.248 49 I C 0.296 176.387 176.117 -0.043 0.000 1.111 49 I CA 2.825 64.083 61.300 -0.070 0.000 1.382 49 I CB 0.149 38.147 38.000 -0.004 0.000 1.060 49 I HN 0.604 8.708 8.210 -0.177 0.000 0.418 50 N N -0.873 117.818 118.700 -0.016 0.000 2.300 50 N HA -0.132 4.610 4.740 0.004 0.000 0.179 50 N C 1.025 176.520 175.510 -0.026 0.000 1.016 50 N CA 2.502 55.555 53.050 0.004 0.000 0.876 50 N CB 0.274 38.790 38.487 0.050 0.000 0.979 50 N HN -0.260 8.104 8.380 0.001 0.017 0.432 51 C N -0.691 118.571 119.300 -0.064 0.000 2.446 51 C HA -0.140 4.288 4.460 -0.053 0.000 0.279 51 C C 0.945 175.883 174.990 -0.087 0.000 1.366 51 C CA 1.174 60.143 59.018 -0.083 0.000 1.763 51 C CB -1.432 26.228 27.740 -0.135 0.000 1.929 51 C HN -0.330 7.770 8.230 -0.084 0.079 0.509 52 A N 0.000 122.760 122.820 -0.100 0.000 2.254 52 A HA 0.000 4.269 4.320 -0.086 0.000 0.244 52 A CA 0.000 51.986 52.037 -0.085 0.000 0.836 52 A CB 0.000 18.941 19.000 -0.099 0.000 0.831 52 A HN 0.000 7.945 8.150 -0.111 0.138 0.486