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 2kgi_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 4.579 4.470 0.181 0.000 0.327 1 S C 0.000 174.756 174.600 0.261 0.000 1.055 1 S CA 0.000 58.348 58.200 0.247 0.000 1.107 1 S CB 0.000 63.428 63.200 0.380 0.000 0.593 2 V N 2.992 123.033 119.914 0.213 0.000 2.547 2 V HA 0.098 4.369 4.120 0.252 0.000 0.299 2 V C 0.057 176.269 176.094 0.196 0.000 1.040 2 V CA -0.843 61.576 62.300 0.199 0.000 0.913 2 V CB 1.440 33.343 31.823 0.133 0.000 0.992 2 V HN 0.183 8.484 8.190 0.184 0.000 0.449 3 C N 6.062 125.461 119.300 0.166 0.000 2.451 3 C HA 0.750 5.337 4.460 0.212 0.000 0.391 3 C C -0.805 174.301 174.990 0.193 0.000 1.286 3 C CA -3.590 55.513 59.018 0.141 0.000 1.935 3 C CB 3.216 30.918 27.740 -0.063 0.000 2.188 3 C HN 0.498 8.874 8.230 0.243 0.000 0.523 4 A N 1.174 124.123 122.820 0.214 0.000 3.175 4 A HA 0.275 4.702 4.320 0.179 0.000 0.289 4 A C -1.406 176.392 177.584 0.356 0.000 1.429 4 A CA -0.682 51.489 52.037 0.223 0.000 1.155 4 A CB -0.203 18.894 19.000 0.162 0.000 1.169 4 A HN 0.011 8.277 8.150 0.192 0.000 0.574 5 A N 1.812 124.821 122.820 0.315 0.000 2.337 5 A HA 0.315 4.759 4.320 0.207 0.000 0.331 5 A C 0.377 178.026 177.584 0.107 0.000 1.137 5 A CA -1.590 50.571 52.037 0.207 0.000 0.807 5 A CB 2.185 21.274 19.000 0.149 0.000 1.250 5 A HN -0.703 7.580 8.150 0.323 0.061 0.468 6 Q N 1.373 121.206 119.800 0.056 0.000 2.082 6 Q HA -0.360 4.005 4.340 0.042 0.000 0.211 6 Q C 0.759 176.776 176.000 0.028 0.000 1.002 6 Q CA 2.750 58.574 55.803 0.034 0.000 0.868 6 Q CB 0.123 28.867 28.738 0.011 0.000 0.931 6 Q HN 0.556 8.850 8.270 0.038 0.000 0.414 7 N N -1.928 116.783 118.700 0.019 0.000 2.918 7 N HA 0.107 4.855 4.740 0.014 0.000 0.270 7 N C -2.116 173.401 175.510 0.012 0.000 1.536 7 N CA -0.404 52.652 53.050 0.010 0.000 0.877 7 N CB 0.115 38.600 38.487 -0.003 0.000 1.190 7 N HN -0.085 8.302 8.380 0.012 0.000 0.492 8 C N 1.480 120.797 119.300 0.030 0.000 2.364 8 C HA 0.278 4.747 4.460 0.015 0.000 0.356 8 C C -1.268 173.711 174.990 -0.018 0.000 1.201 8 C CA -0.655 58.380 59.018 0.030 0.000 2.227 8 C CB 1.078 28.881 27.740 0.106 0.000 2.387 8 C HN 0.176 8.430 8.230 0.040 0.000 0.546 9 Q N 2.670 122.417 119.800 -0.087 0.000 2.345 9 Q HA 0.170 4.467 4.340 -0.071 0.000 0.268 9 Q C -1.881 173.988 176.000 -0.219 0.000 1.054 9 Q CA -0.954 54.774 55.803 -0.126 0.000 0.835 9 Q CB 2.619 31.277 28.738 -0.133 0.000 1.339 9 Q HN 0.220 8.430 8.270 -0.100 0.000 0.447 10 R N 3.595 124.013 120.500 -0.137 0.000 2.287 10 R HA 0.307 4.556 4.340 -0.151 0.000 0.327 10 R C -1.272 174.948 176.300 -0.134 0.000 1.109 10 R CA -2.592 53.438 56.100 -0.117 0.000 1.013 10 R CB 0.404 30.695 30.300 -0.015 0.000 1.126 10 R HN 0.360 8.578 8.270 -0.086 0.000 0.503 11 P HA -0.073 4.270 4.420 -0.127 0.000 0.215 11 P C 0.107 177.377 177.300 -0.051 0.000 1.160 11 P CA 0.398 63.410 63.100 -0.147 0.000 0.869 11 P CB 0.451 32.022 31.700 -0.215 0.000 0.782 12 C N -5.104 114.195 119.300 -0.003 0.000 4.265 12 C HA -0.348 4.168 4.460 0.094 0.000 0.287 12 C C -0.807 174.204 174.990 0.035 0.000 1.451 12 C CA 0.290 59.336 59.018 0.047 0.000 1.966 12 C CB -1.411 26.354 27.740 0.041 0.000 1.302 12 C HN 0.286 8.514 8.230 -0.005 0.000 0.794 13 K N -0.540 119.873 120.400 0.021 0.000 2.273 13 K HA -0.062 4.267 4.320 0.016 0.000 0.240 13 K C 0.125 176.748 176.600 0.038 0.000 1.056 13 K CA 0.220 56.519 56.287 0.020 0.000 0.910 13 K CB 0.402 32.905 32.500 0.004 0.000 1.196 13 K HN -0.704 7.484 8.250 0.006 0.065 0.509 14 D N -0.308 120.109 120.400 0.030 0.000 2.156 14 D HA -0.258 4.401 4.640 0.031 0.000 0.190 14 D C 0.755 177.084 176.300 0.049 0.000 0.998 14 D CA 2.491 56.510 54.000 0.033 0.000 0.842 14 D CB 0.179 40.993 40.800 0.023 0.000 0.974 14 D HN 0.167 8.550 8.370 0.020 0.000 0.447 15 K N -0.376 120.055 120.400 0.053 0.000 2.545 15 K HA 0.120 4.496 4.320 0.093 0.000 0.252 15 K C -1.216 175.439 176.600 0.091 0.000 0.948 15 K CA -0.452 55.880 56.287 0.075 0.000 0.827 15 K CB 0.737 33.271 32.500 0.056 0.000 1.128 15 K HN -0.244 8.031 8.250 0.041 0.000 0.429 16 V N 0.809 120.813 119.914 0.150 0.000 2.769 16 V HA 0.348 4.520 4.120 0.086 0.000 0.312 16 V C -1.145 175.092 176.094 0.240 0.000 1.061 16 V CA -2.077 60.309 62.300 0.143 0.000 0.931 16 V CB 2.783 34.665 31.823 0.097 0.000 1.010 16 V HN 0.071 8.379 8.190 0.197 0.000 0.433 17 D N 3.901 124.398 120.400 0.161 0.000 2.193 17 D HA 0.244 5.100 4.640 0.361 0.000 0.249 17 D C -1.018 175.399 176.300 0.196 0.000 1.034 17 D CA 0.063 54.207 54.000 0.240 0.000 0.902 17 D CB 1.731 42.622 40.800 0.152 0.000 1.182 17 D HN -0.003 8.420 8.370 0.089 0.000 0.436 18 W N -1.268 120.091 121.300 0.099 0.000 2.902 18 W HA 0.742 5.685 4.660 0.162 -0.186 0.346 18 W C -0.453 176.262 176.519 0.325 0.000 1.139 18 W CA -1.444 55.996 57.345 0.159 0.000 1.139 18 W CB 3.132 32.588 29.460 -0.007 0.000 1.439 18 W HN -0.036 8.461 8.180 0.527 0.000 0.558 19 V N -0.968 119.357 119.914 0.684 0.000 2.841 19 V HA 0.307 4.717 4.120 0.484 0.000 0.310 19 V C -2.056 174.240 176.094 0.336 0.000 1.090 19 V CA -1.771 60.847 62.300 0.530 0.000 0.930 19 V CB 3.873 35.971 31.823 0.457 0.000 1.014 19 V HN 0.544 9.058 8.190 0.698 0.095 0.425 20 Q N 3.983 123.712 119.800 -0.119 0.000 2.256 20 Q HA 0.309 4.276 4.340 -0.907 -0.171 0.257 20 Q C -1.251 174.616 176.000 -0.221 0.000 0.936 20 Q CA -1.176 54.208 55.803 -0.698 0.000 0.903 20 Q CB 2.303 30.220 28.738 -1.370 0.000 1.263 20 Q HN 0.165 8.458 8.270 0.039 0.000 0.440 21 C N 7.358 126.512 119.300 -0.243 0.000 2.514 21 C HA 0.259 4.986 4.460 0.055 -0.233 0.392 21 C C 0.241 175.152 174.990 -0.132 0.000 1.294 21 C CA -1.391 57.603 59.018 -0.039 0.000 1.957 21 C CB 0.939 28.722 27.740 0.072 0.000 2.541 21 C HN -0.051 7.870 8.230 -0.515 0.000 0.569 22 D N 8.210 128.555 120.400 -0.091 0.000 2.424 22 D HA 0.193 4.772 4.640 -0.101 0.000 0.220 22 D C 0.114 176.369 176.300 -0.075 0.000 1.150 22 D CA 0.717 54.668 54.000 -0.081 0.000 0.831 22 D CB 0.486 41.260 40.800 -0.044 0.000 0.981 22 D HN 0.709 8.909 8.370 -0.082 0.121 0.500 23 G N -1.556 107.192 108.800 -0.087 0.000 3.233 23 G HA2 0.247 4.169 3.960 -0.064 0.000 0.234 23 G HA3 0.247 4.152 3.960 -0.093 0.000 0.234 23 G C -0.438 174.427 174.900 -0.059 0.000 1.137 23 G CA -0.496 44.559 45.100 -0.076 0.000 0.763 23 G HN -0.606 7.543 8.290 -0.097 0.083 0.549 24 G N -1.675 107.088 108.800 -0.062 0.000 3.033 24 G HA2 -0.138 3.792 3.960 -0.051 0.000 0.196 24 G HA3 -0.138 3.798 3.960 -0.040 0.000 0.196 24 G C 0.600 175.468 174.900 -0.053 0.000 1.078 24 G CA 0.173 45.242 45.100 -0.051 0.000 0.805 24 G HN -0.568 7.603 8.290 -0.075 0.073 0.472 25 C N 0.222 119.495 119.300 -0.045 0.000 2.448 25 C HA -0.124 4.316 4.460 -0.034 0.000 0.280 25 C C 0.598 175.523 174.990 -0.109 0.000 1.398 25 C CA -0.438 58.554 59.018 -0.043 0.000 1.774 25 C CB 0.134 27.885 27.740 0.018 0.000 1.888 25 C HN -0.442 7.768 8.230 -0.034 0.000 0.519 26 D N -0.993 119.306 120.400 -0.168 0.000 2.913 26 D HA -0.383 4.255 4.640 -0.341 -0.202 0.228 26 D C -0.869 175.187 176.300 -0.407 0.000 1.180 26 D CA 1.821 55.652 54.000 -0.282 0.000 0.761 26 D CB -1.294 39.385 40.800 -0.202 0.000 1.085 26 D HN 0.293 8.522 8.370 -0.136 0.059 0.420 27 E N -3.196 116.753 120.200 -0.418 0.000 2.280 27 E HA 0.097 4.263 4.350 -0.307 0.000 0.264 27 E C -1.113 174.995 176.600 -0.821 0.000 1.064 27 E CA -0.867 55.268 56.400 -0.442 0.000 0.900 27 E CB 2.535 32.098 29.700 -0.228 0.000 1.123 27 E HN -0.859 7.231 8.360 -0.341 0.066 0.418 28 W N -1.670 119.363 121.300 -0.445 0.000 2.438 28 W HA 0.529 5.118 4.660 -0.428 -0.185 0.324 28 W C -0.226 176.041 176.519 -0.420 0.000 1.119 28 W CA -1.087 56.048 57.345 -0.350 0.000 1.221 28 W CB 2.190 31.699 29.460 0.081 0.000 1.253 28 W HN 0.073 8.240 8.180 -0.021 0.000 0.555 29 F N -2.313 117.868 119.950 0.385 0.000 2.654 29 F HA 0.682 5.259 4.527 0.083 0.000 0.334 29 F C 0.038 175.827 175.800 -0.018 0.000 1.078 29 F CA -2.574 55.519 58.000 0.155 0.000 0.986 29 F CB 3.393 42.506 39.000 0.189 0.000 1.362 29 F HN 0.816 9.212 8.300 0.160 0.000 0.498 30 H N -0.190 118.946 119.070 0.110 0.000 2.467 30 H HA 0.449 5.047 4.556 -0.204 -0.164 0.331 30 H C 1.239 176.582 175.328 0.025 0.000 1.120 30 H CA -0.740 55.236 56.048 -0.121 0.000 1.270 30 H CB 1.300 30.889 29.762 -0.289 0.000 1.466 30 H HN -0.038 8.444 8.280 0.336 0.000 0.504 31 Q N 4.611 124.493 119.800 0.136 0.000 2.135 31 Q HA -0.380 3.994 4.340 0.056 0.000 0.204 31 Q C 1.956 177.960 176.000 0.007 0.000 0.981 31 Q CA 4.058 59.896 55.803 0.058 0.000 0.856 31 Q CB -0.112 28.646 28.738 0.033 0.000 0.902 31 Q HN 0.010 8.352 8.270 0.121 0.000 0.425 32 V N -5.590 114.328 119.914 0.007 0.000 2.548 32 V HA -0.117 3.983 4.120 -0.032 0.000 0.249 32 V C 1.740 177.819 176.094 -0.024 0.000 1.055 32 V CA 2.530 64.815 62.300 -0.026 0.000 1.065 32 V CB -1.519 30.274 31.823 -0.049 0.000 0.681 32 V HN 0.209 8.399 8.190 0.019 0.012 0.462 33 C N -3.633 115.670 119.300 0.006 0.000 2.514 33 C HA 0.027 4.474 4.460 -0.022 0.000 0.271 33 C C 0.714 175.703 174.990 -0.002 0.000 1.399 33 C CA 0.618 59.641 59.018 0.008 0.000 1.765 33 C CB -0.962 26.807 27.740 0.050 0.000 1.893 33 C HN -0.557 7.562 8.230 0.052 0.143 0.531 34 V N -0.106 119.796 119.914 -0.020 0.000 3.214 34 V HA 0.141 4.189 4.120 -0.121 0.000 0.330 34 V C -1.025 175.026 176.094 -0.072 0.000 1.403 34 V CA -1.606 60.628 62.300 -0.111 0.000 1.143 34 V CB 0.439 32.072 31.823 -0.317 0.000 1.098 34 V HN -0.712 7.485 8.190 0.011 0.000 0.463 35 G N -0.263 108.503 108.800 -0.057 0.000 2.295 35 G HA2 -0.370 3.559 3.960 -0.052 0.000 0.287 35 G HA3 -0.370 3.565 3.960 -0.041 0.000 0.287 35 G C -0.384 174.452 174.900 -0.107 0.000 1.055 35 G CA 0.780 45.845 45.100 -0.058 0.000 0.922 35 G HN -0.731 7.455 8.290 -0.044 0.077 0.503 36 V N -0.708 119.106 119.914 -0.167 0.000 2.539 36 V HA 0.075 3.973 4.120 -0.370 0.000 0.292 36 V C -1.157 174.844 176.094 -0.156 0.000 1.045 36 V CA -0.424 61.703 62.300 -0.288 0.000 0.945 36 V CB 2.071 33.648 31.823 -0.409 0.000 0.993 36 V HN 0.244 8.264 8.190 -0.120 0.099 0.464 37 S N 5.629 121.243 115.700 -0.143 0.000 2.451 37 S HA 0.415 4.848 4.470 -0.061 0.000 0.301 37 S C -0.741 173.817 174.600 -0.071 0.000 1.116 37 S CA -2.972 55.180 58.200 -0.079 0.000 1.093 37 S CB 0.829 63.995 63.200 -0.056 0.000 1.017 37 S HN 0.146 8.355 8.310 -0.169 0.000 0.482 38 P HA -0.112 4.553 4.420 -0.004 -0.248 0.218 38 P C 1.385 178.680 177.300 -0.009 0.000 1.154 38 P CA 2.485 65.578 63.100 -0.012 0.000 0.872 38 P CB 0.310 32.013 31.700 0.005 0.000 0.790 39 E N -4.036 116.157 120.200 -0.011 0.000 2.110 39 E HA -0.324 4.030 4.350 0.007 0.000 0.193 39 E C 2.406 179.004 176.600 -0.003 0.000 0.988 39 E CA 2.850 59.249 56.400 -0.002 0.000 0.804 39 E CB -0.536 29.162 29.700 -0.003 0.000 0.745 39 E HN 0.324 8.657 8.360 -0.015 0.018 0.458 40 M N -1.509 118.077 119.600 -0.024 0.000 2.123 40 M HA -0.185 4.297 4.480 0.004 0.000 0.263 40 M C 2.167 178.462 176.300 -0.009 0.000 1.069 40 M CA 1.850 57.137 55.300 -0.021 0.000 1.133 40 M CB -0.819 31.750 32.600 -0.051 0.000 1.356 40 M HN -0.128 7.983 8.290 -0.038 0.157 0.415 41 A N -1.911 120.878 122.820 -0.052 0.000 2.014 41 A HA -0.096 4.252 4.320 0.047 0.000 0.218 41 A C 1.238 178.856 177.584 0.057 0.000 1.163 41 A CA 2.207 54.242 52.037 -0.004 0.000 0.652 41 A CB -0.383 18.586 19.000 -0.051 0.000 0.808 41 A HN -0.586 7.509 8.150 -0.091 0.000 0.449 42 E N -3.459 116.766 120.200 0.041 0.000 2.385 42 E HA -0.121 4.268 4.350 0.066 0.000 0.194 42 E C 1.261 177.888 176.600 0.045 0.000 1.013 42 E CA 1.325 57.756 56.400 0.051 0.000 0.866 42 E CB 0.260 29.986 29.700 0.043 0.000 0.832 42 E HN -0.497 7.852 8.360 0.021 0.024 0.500 43 N N -2.073 116.650 118.700 0.039 0.000 2.420 43 N HA 0.035 4.795 4.740 0.034 0.000 0.185 43 N C 0.164 175.701 175.510 0.045 0.000 1.033 43 N CA 1.887 54.959 53.050 0.037 0.000 0.879 43 N CB 1.744 40.248 38.487 0.028 0.000 1.071 43 N HN -0.561 7.687 8.380 0.034 0.153 0.437 44 E N -0.405 119.830 120.200 0.059 0.000 2.281 44 E HA 0.269 4.651 4.350 0.054 0.000 0.262 44 E C -1.610 175.049 176.600 0.098 0.000 0.933 44 E CA -1.791 54.650 56.400 0.069 0.000 0.809 44 E CB 2.631 32.372 29.700 0.069 0.000 1.242 44 E HN -0.076 8.321 8.360 0.061 0.000 0.418 45 D N 0.129 120.579 120.400 0.083 0.000 2.458 45 D HA -0.176 4.515 4.640 0.084 0.000 0.243 45 D C -0.421 175.967 176.300 0.148 0.000 1.146 45 D CA 1.734 55.786 54.000 0.086 0.000 0.877 45 D CB 0.251 41.074 40.800 0.038 0.000 1.176 45 D HN 0.152 8.559 8.370 0.061 0.000 0.461 46 Y N 4.803 125.119 120.300 0.027 0.000 2.342 46 Y HA 0.273 4.843 4.550 0.033 0.000 0.338 46 Y C -2.087 173.848 175.900 0.057 0.000 0.965 46 Y CA -0.982 57.146 58.100 0.046 0.000 1.159 46 Y CB 1.765 40.271 38.460 0.076 0.000 1.157 46 Y HN -0.140 8.509 8.280 0.167 -0.268 0.486 47 I N 8.412 128.587 120.570 -0.659 0.000 2.420 47 I HA 0.326 4.251 4.170 -0.409 0.000 0.282 47 I C -0.545 175.124 176.117 -0.748 0.000 1.019 47 I CA -1.782 59.196 61.300 -0.536 0.000 1.130 47 I CB 1.039 38.907 38.000 -0.219 0.000 1.262 47 I HN 0.020 7.973 8.210 -0.428 0.000 0.454 48 C N 5.751 124.650 119.300 -0.669 0.000 2.745 48 C HA 0.070 4.157 4.460 -0.622 0.000 0.387 48 C C 2.018 176.861 174.990 -0.246 0.000 1.312 48 C CA -1.074 57.642 59.018 -0.503 0.000 2.204 48 C CB 1.203 28.712 27.740 -0.384 0.000 2.686 48 C HN -0.037 7.913 8.230 -0.468 0.000 0.705 49 I N -2.384 118.086 120.570 -0.167 0.000 2.614 49 I HA -0.244 3.875 4.170 -0.084 0.000 0.258 49 I C 0.182 176.258 176.117 -0.068 0.000 1.189 49 I CA 2.149 63.394 61.300 -0.092 0.000 1.462 49 I CB -0.666 37.297 38.000 -0.062 0.000 1.092 49 I HN 0.497 8.599 8.210 -0.179 0.000 0.442 50 N N -0.198 118.461 118.700 -0.067 0.000 2.270 50 N HA -0.118 4.607 4.740 -0.024 0.000 0.181 50 N C 0.379 175.872 175.510 -0.029 0.000 1.016 50 N CA 2.402 55.434 53.050 -0.030 0.000 0.870 50 N CB -0.082 38.406 38.487 0.000 0.000 0.979 50 N HN -0.161 8.090 8.380 -0.098 0.070 0.431 51 C N -2.203 117.069 119.300 -0.048 0.000 2.780 51 C HA 0.023 4.464 4.460 -0.032 0.000 0.267 51 C C -0.019 174.938 174.990 -0.056 0.000 1.266 51 C CA -0.581 58.409 59.018 -0.048 0.000 1.709 51 C CB -1.215 26.491 27.740 -0.057 0.000 1.975 51 C HN -0.511 7.544 8.230 -0.071 0.132 0.582 52 A N 0.000 122.782 122.820 -0.064 0.000 2.254 52 A HA 0.000 4.288 4.320 -0.054 0.000 0.244 52 A CA 0.000 52.005 52.037 -0.054 0.000 0.836 52 A CB 0.000 18.964 19.000 -0.059 0.000 0.831 52 A HN 0.000 7.918 8.150 -0.072 0.189 0.486