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 1zuf_17_A DATA FIRST_RESID 1 DATA SEQUENCE IMFFEMQAcW SHSGVcRDKS ERNcKPMAWT YcENRNQKcc EY 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 I HA 0.000 4.244 4.170 0.123 0.000 0.288 1 I C 0.000 176.287 176.117 0.284 0.000 1.063 1 I CA 0.000 61.420 61.300 0.201 0.000 1.566 1 I CB 0.000 38.104 38.000 0.173 0.000 1.214 2 M N -0.111 119.618 119.600 0.214 0.000 7.274 2 M HA -0.372 4.216 4.480 0.179 0.000 0.289 2 M C -0.311 176.193 176.300 0.339 0.000 0.478 2 M CA 1.803 57.252 55.300 0.248 0.000 1.304 2 M CB -1.972 30.785 32.600 0.262 0.000 0.473 2 M HN 0.175 8.555 8.290 0.150 0.000 0.520 3 F N 3.085 123.098 119.950 0.105 0.000 2.506 3 F HA -0.215 4.337 4.527 0.041 0.000 0.387 3 F C -0.116 175.740 175.800 0.093 0.000 1.053 3 F CA 0.979 59.011 58.000 0.053 0.000 1.083 3 F CB -0.513 38.471 39.000 -0.027 0.000 1.010 3 F HN -0.429 8.236 8.300 0.610 0.000 0.551 4 F N 3.189 123.157 119.950 0.029 0.000 2.765 4 F HA -0.044 4.506 4.527 0.039 0.000 0.313 4 F C -1.040 174.748 175.800 -0.020 0.000 1.136 4 F CA -0.090 57.926 58.000 0.027 0.000 0.952 4 F CB 2.484 41.519 39.000 0.057 0.000 1.268 4 F HN -0.486 7.844 8.300 0.051 0.000 0.441 5 E N 2.922 123.304 120.200 0.303 0.000 2.415 5 E HA 0.094 4.530 4.350 0.144 0.000 0.287 5 E C -2.074 174.622 176.600 0.159 0.000 1.068 5 E CA 1.048 57.533 56.400 0.143 0.000 0.732 5 E CB -0.087 29.607 29.700 -0.010 0.000 1.168 5 E HN 0.622 9.241 8.360 0.432 0.000 0.418 6 M N -2.098 117.716 119.600 0.356 0.000 3.262 6 M HA 0.410 5.128 4.480 0.396 0.000 0.297 6 M C -1.445 175.207 176.300 0.587 0.000 1.356 6 M CA -0.806 54.804 55.300 0.518 0.000 0.757 6 M CB 3.374 36.361 32.600 0.646 0.000 1.851 6 M HN -0.420 8.141 8.290 0.451 0.000 0.428 7 Q N -3.109 117.136 119.800 0.742 0.000 3.077 7 Q HA 0.160 4.606 4.340 0.177 0.000 0.317 7 Q C -2.216 173.526 176.000 -0.431 0.000 0.864 7 Q CA 0.085 56.038 55.803 0.249 0.000 0.808 7 Q CB 2.797 31.738 28.738 0.338 0.000 1.532 7 Q HN 0.128 8.956 8.270 0.929 0.000 0.474 8 A N -0.883 121.555 122.820 -0.636 0.000 2.259 8 A HA 0.735 4.471 4.320 -1.367 -0.236 0.278 8 A C 0.302 177.444 177.584 -0.736 0.000 1.107 8 A CA -0.703 50.692 52.037 -1.070 0.000 0.828 8 A CB 1.204 19.137 19.000 -1.779 0.000 1.111 8 A HN 0.231 8.178 8.150 -0.338 0.000 0.498 9 c N -4.752 113.379 118.600 -0.781 0.000 2.760 9 c HA 0.477 4.787 4.570 -0.434 0.000 0.293 9 c C 0.846 174.785 174.090 -0.251 0.000 1.383 9 c CA -2.076 53.971 56.329 -0.470 0.000 1.771 9 c CB -0.919 41.349 42.510 -0.404 0.000 2.353 9 c HN 0.211 7.835 8.230 -1.010 0.000 0.578 10 W N -0.062 121.160 121.300 -0.131 0.000 2.424 10 W HA -0.304 4.314 4.660 -0.070 0.000 0.264 10 W C 0.216 176.702 176.519 -0.055 0.000 1.229 10 W CA 2.356 59.653 57.345 -0.081 0.000 1.208 10 W CB -1.044 28.371 29.460 -0.075 0.000 1.127 10 W HN -0.068 7.789 8.180 -0.409 0.078 0.588 11 S N -3.498 112.276 115.700 0.123 0.000 2.371 11 S HA -0.155 4.383 4.470 0.113 0.000 0.219 11 S C 0.914 175.609 174.600 0.158 0.000 1.040 11 S CA 1.642 59.899 58.200 0.096 0.000 0.958 11 S CB 0.158 63.367 63.200 0.014 0.000 0.860 11 S HN -0.267 8.018 8.310 0.047 0.052 0.487 12 H N 0.343 119.380 119.070 -0.055 0.000 2.533 12 H HA 0.147 4.638 4.556 -0.108 0.000 0.271 12 H C -0.882 174.366 175.328 -0.134 0.000 1.000 12 H CA -0.395 55.591 56.048 -0.104 0.000 1.149 12 H CB -0.299 29.404 29.762 -0.099 0.000 1.375 12 H HN -0.143 8.139 8.280 0.004 0.000 0.582 13 S N -2.389 113.326 115.700 0.025 0.000 3.238 13 S HA -0.389 4.116 4.470 0.021 -0.023 0.635 13 S C -0.833 173.775 174.600 0.013 0.000 2.771 13 S CA 1.397 59.598 58.200 0.002 0.000 2.973 13 S CB -0.082 63.100 63.200 -0.030 0.000 0.332 13 S HN -0.088 8.163 8.310 0.050 0.089 1.788 14 G N -2.464 106.373 108.800 0.061 0.000 2.352 14 G HA2 -0.054 4.136 3.960 0.215 0.000 0.283 14 G HA3 -0.054 3.970 3.960 0.024 -0.050 0.283 14 G C -2.304 172.628 174.900 0.053 0.000 1.308 14 G CA -0.228 44.926 45.100 0.090 0.000 0.892 14 G HN -0.357 7.970 8.290 0.061 0.000 0.504 15 V N 0.308 120.234 119.914 0.020 0.000 2.266 15 V HA 0.204 4.336 4.120 0.019 0.000 0.271 15 V C -0.767 175.321 176.094 -0.011 0.000 1.032 15 V CA -0.977 61.328 62.300 0.007 0.000 0.806 15 V CB 0.911 32.734 31.823 0.000 0.000 1.052 15 V HN 0.023 8.103 8.190 0.007 0.114 0.449 16 c N 10.083 128.675 118.600 -0.012 0.000 2.595 16 c HA 0.332 5.129 4.570 -0.030 -0.245 0.374 16 c C -0.187 173.903 174.090 -0.000 0.000 1.250 16 c CA -0.149 56.170 56.329 -0.017 0.000 1.595 16 c CB -2.304 40.196 42.510 -0.018 0.000 2.257 16 c HN 0.765 8.993 8.230 -0.003 0.000 0.568 17 R N 7.011 127.510 120.500 -0.001 0.000 3.212 17 R HA 0.289 4.634 4.340 0.008 0.000 0.240 17 R C -2.356 173.948 176.300 0.006 0.000 1.470 17 R CA -1.822 54.281 56.100 0.004 0.000 1.041 17 R CB 4.890 35.190 30.300 -0.000 0.000 1.494 17 R HN 0.013 8.279 8.270 -0.007 0.000 0.502 18 D N -1.335 119.068 120.400 0.005 0.000 2.350 18 D HA 0.022 4.934 4.640 0.010 -0.266 0.249 18 D C 1.368 177.669 176.300 0.003 0.000 1.119 18 D CA 0.373 54.377 54.000 0.006 0.000 0.886 18 D CB 0.705 41.508 40.800 0.006 0.000 1.195 18 D HN 0.243 8.616 8.370 0.004 0.000 0.437 19 K N 5.065 125.467 120.400 0.004 0.000 2.211 19 K HA -0.260 4.060 4.320 0.000 0.000 0.204 19 K C 0.597 177.196 176.600 -0.001 0.000 1.047 19 K CA 2.899 59.186 56.287 0.001 0.000 0.935 19 K CB 0.083 32.584 32.500 0.001 0.000 0.728 19 K HN -0.109 8.146 8.250 0.007 0.000 0.452 20 S N -3.956 111.744 115.700 -0.001 0.000 2.506 20 S HA 0.079 4.547 4.470 -0.003 0.000 0.245 20 S C -0.908 173.691 174.600 -0.002 0.000 1.088 20 S CA -0.760 57.439 58.200 -0.002 0.000 1.099 20 S CB -0.241 62.958 63.200 -0.001 0.000 0.805 20 S HN -0.223 8.054 8.310 0.001 0.034 0.461 21 E N 0.729 120.927 120.200 -0.003 0.000 2.391 21 E HA -0.060 4.289 4.350 -0.002 0.000 0.255 21 E C 0.643 177.239 176.600 -0.005 0.000 1.187 21 E CA 0.030 56.428 56.400 -0.003 0.000 0.941 21 E CB 0.859 30.557 29.700 -0.004 0.000 1.010 21 E HN -0.623 7.652 8.360 -0.003 0.084 0.458 22 R N 1.290 121.786 120.500 -0.006 0.000 2.577 22 R HA 0.216 4.551 4.340 -0.007 0.000 0.344 22 R C -0.504 175.791 176.300 -0.009 0.000 1.037 22 R CA 0.321 56.416 56.100 -0.007 0.000 1.102 22 R CB -0.049 30.248 30.300 -0.005 0.000 1.313 22 R HN 0.323 8.590 8.270 -0.005 0.000 0.561 23 N N -1.474 117.219 118.700 -0.011 0.000 2.453 23 N HA 0.014 4.744 4.740 -0.016 0.000 0.267 23 N C -2.123 173.375 175.510 -0.019 0.000 1.482 23 N CA 0.094 53.135 53.050 -0.014 0.000 0.841 23 N CB 0.839 39.319 38.487 -0.012 0.000 1.408 23 N HN -0.096 8.211 8.380 -0.010 0.067 0.490 24 c N 0.081 118.669 118.600 -0.020 0.000 2.405 24 c HA 0.119 4.674 4.570 -0.026 0.000 0.365 24 c C -0.306 173.763 174.090 -0.034 0.000 1.233 24 c CA 0.609 56.923 56.329 -0.025 0.000 2.230 24 c CB 0.608 43.107 42.510 -0.019 0.000 2.443 24 c HN -0.132 8.088 8.230 -0.017 0.000 0.556 25 K N 4.416 124.787 120.400 -0.048 0.000 2.132 25 K HA 0.325 4.610 4.320 -0.058 0.000 0.241 25 K C -2.162 174.404 176.600 -0.057 0.000 1.000 25 K CA -2.962 53.287 56.287 -0.065 0.000 0.911 25 K CB 0.740 33.177 32.500 -0.105 0.000 1.093 25 K HN 0.086 8.307 8.250 -0.048 0.000 0.460 26 P HA -0.128 4.277 4.420 -0.026 0.000 0.248 26 P C -1.612 175.666 177.300 -0.037 0.000 1.254 26 P CA 0.452 63.529 63.100 -0.039 0.000 1.252 26 P CB -1.304 30.374 31.700 -0.038 0.000 1.465 27 M N 0.642 120.225 119.600 -0.029 0.000 2.184 27 M HA -0.198 4.236 4.480 -0.045 0.019 0.296 27 M C -0.723 175.564 176.300 -0.022 0.000 1.165 27 M CA 0.459 55.739 55.300 -0.033 0.000 1.175 27 M CB 0.325 32.909 32.600 -0.026 0.000 1.392 27 M HN -0.393 7.882 8.290 -0.025 0.000 0.457 28 A N -0.151 122.634 122.820 -0.059 0.000 2.389 28 A HA 0.258 4.599 4.320 0.034 0.000 0.293 28 A C -1.105 176.435 177.584 -0.073 0.000 1.186 28 A CA -1.367 50.635 52.037 -0.059 0.000 0.828 28 A CB 2.580 21.496 19.000 -0.140 0.000 1.369 28 A HN -0.435 7.657 8.150 -0.096 0.000 0.446 29 W N -3.048 118.285 121.300 0.055 0.000 2.321 29 W HA -0.254 4.439 4.660 0.056 0.000 0.285 29 W C -0.707 175.877 176.519 0.110 0.000 1.213 29 W CA 0.317 57.701 57.345 0.066 0.000 1.205 29 W CB -0.428 29.065 29.460 0.054 0.000 1.134 29 W HN 0.248 8.585 8.180 0.263 0.000 0.549 30 T N -1.960 112.058 114.554 -0.893 0.000 2.926 30 T HA 0.002 4.036 4.350 -0.783 -0.154 0.307 30 T C -0.872 173.674 174.700 -0.256 0.000 1.059 30 T CA -0.024 61.557 62.100 -0.864 0.000 1.122 30 T CB 0.781 68.954 68.868 -1.160 0.000 0.972 30 T HN -0.724 6.688 8.240 -1.318 0.037 0.545 31 Y N -1.786 118.331 120.300 -0.306 0.000 2.805 31 Y HA 0.414 4.925 4.550 -0.192 -0.077 0.323 31 Y C -1.801 173.919 175.900 -0.300 0.000 1.279 31 Y CA -1.793 56.179 58.100 -0.213 0.000 1.103 31 Y CB 0.700 39.106 38.460 -0.090 0.000 1.324 31 Y HN -0.125 7.796 8.280 -0.598 0.000 0.498 32 c N -0.215 118.327 118.600 -0.097 0.000 3.047 32 c HA 0.020 4.295 4.570 -0.492 0.000 0.286 32 c C 0.167 174.148 174.090 -0.182 0.000 1.337 32 c CA 0.941 57.125 56.329 -0.241 0.000 1.696 32 c CB 0.657 43.132 42.510 -0.058 0.000 2.160 32 c HN 0.889 9.217 8.230 0.163 0.000 0.545 33 E N -3.332 116.986 120.200 0.198 0.000 1.448 33 E HA -0.019 4.625 4.350 0.490 0.000 0.223 33 E C -1.539 175.205 176.600 0.240 0.000 1.059 33 E CA 0.308 56.878 56.400 0.283 0.000 1.247 33 E CB 1.159 30.965 29.700 0.176 0.000 4.496 33 E HN 0.076 8.579 8.360 0.238 0.000 0.768 34 N N -0.265 118.527 118.700 0.152 0.000 2.498 34 N HA 0.031 4.828 4.740 0.095 0.000 0.287 34 N C 1.494 177.045 175.510 0.068 0.000 1.097 34 N CA -0.642 52.466 53.050 0.097 0.000 0.973 34 N CB 0.547 39.078 38.487 0.074 0.000 1.153 34 N HN -0.047 8.413 8.380 0.133 0.000 0.472 35 R N 2.558 123.081 120.500 0.038 0.000 2.285 35 R HA -0.270 4.061 4.340 -0.014 0.000 0.213 35 R C 0.276 176.583 176.300 0.011 0.000 1.068 35 R CA 1.943 58.047 56.100 0.007 0.000 1.004 35 R CB -0.306 29.994 30.300 -0.000 0.000 0.873 35 R HN 0.407 8.703 8.270 0.043 0.000 0.467 36 N N -3.143 115.571 118.700 0.023 0.000 2.415 36 N HA -0.068 4.679 4.740 0.012 0.000 0.176 36 N C -0.985 174.538 175.510 0.021 0.000 1.042 36 N CA 0.778 53.839 53.050 0.019 0.000 0.902 36 N CB 0.787 39.287 38.487 0.021 0.000 0.986 36 N HN -0.089 8.408 8.380 0.033 -0.098 0.447 37 Q N -2.971 116.848 119.800 0.032 0.000 2.365 37 Q HA 0.744 5.233 4.340 0.020 -0.137 0.269 37 Q C -1.131 174.892 176.000 0.039 0.000 1.061 37 Q CA -1.853 53.968 55.803 0.030 0.000 0.816 37 Q CB 3.232 31.989 28.738 0.033 0.000 1.325 37 Q HN -0.617 7.559 8.270 0.041 0.118 0.446 38 K N -1.369 119.045 120.400 0.023 0.000 2.444 38 K HA 0.411 4.771 4.320 0.066 0.000 0.252 38 K C -2.131 174.462 176.600 -0.012 0.000 0.993 38 K CA -2.228 54.075 56.287 0.027 0.000 0.847 38 K CB 3.558 36.070 32.500 0.020 0.000 1.340 38 K HN 0.546 8.803 8.250 0.013 0.000 0.446 39 c N 1.750 120.325 118.600 -0.041 0.000 2.256 39 c HA 0.147 4.672 4.570 -0.076 0.000 0.333 39 c C -0.804 173.243 174.090 -0.072 0.000 1.183 39 c CA -0.055 56.219 56.329 -0.091 0.000 1.692 39 c CB -2.379 40.016 42.510 -0.192 0.000 2.274 39 c HN 0.587 8.808 8.230 -0.015 0.000 0.509 40 c N 7.753 126.326 118.600 -0.046 0.000 2.411 40 c HA 0.054 4.597 4.570 -0.044 0.000 0.358 40 c C -0.095 173.972 174.090 -0.039 0.000 1.349 40 c CA 0.341 56.645 56.329 -0.042 0.000 2.326 40 c CB 2.528 45.016 42.510 -0.036 0.000 2.166 40 c HN 0.525 8.617 8.230 -0.038 0.115 0.609 41 E N 2.473 122.634 120.200 -0.065 0.000 2.406 41 E HA -0.086 4.249 4.350 -0.026 0.000 0.258 41 E C -0.593 175.904 176.600 -0.171 0.000 1.043 41 E CA -0.017 56.313 56.400 -0.116 0.000 0.929 41 E CB -0.256 29.325 29.700 -0.200 0.000 0.969 41 E HN 0.209 8.527 8.360 -0.069 0.000 0.462 42 Y N 0.000 120.275 120.300 -0.042 0.000 0.000 42 Y HA 0.000 4.431 4.550 -0.032 0.100 0.000 42 Y CA 0.000 58.080 58.100 -0.033 0.000 0.000 42 Y CB 0.000 38.441 38.460 -0.032 0.000 0.000 42 Y HN 0.000 8.470 8.280 0.317 0.000 0.000