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 2wdi_1_7 DATA FIRST_RESID 1 DATA SEQUENCE MKRTWQPNRR KRAKTHGFRA RMRTPGGRKV LKRRRQKGRW RLTPAVRKR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.016 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 K N 2.151 122.558 120.400 0.011 0.000 2.281 2 K HA -0.033 4.287 4.320 -0.000 0.000 0.255 2 K C -0.291 176.320 176.600 0.018 0.000 1.300 2 K CA 0.256 56.549 56.287 0.010 0.000 1.289 2 K CB -0.354 32.147 32.500 0.002 0.000 0.778 2 K HN 0.367 nan 8.250 nan 0.000 0.500 3 R N 1.270 121.788 120.500 0.030 0.000 2.649 3 R HA 0.012 4.352 4.340 -0.000 0.000 0.270 3 R C 1.903 178.239 176.300 0.060 0.000 1.105 3 R CA -0.076 56.054 56.100 0.050 0.000 1.193 3 R CB 0.293 30.637 30.300 0.074 0.000 1.120 3 R HN 0.706 nan 8.270 nan 0.000 0.561 4 T N -0.233 114.373 114.554 0.087 0.000 2.684 4 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 4 T C 0.427 175.222 174.700 0.159 0.000 1.036 4 T CA 0.734 62.899 62.100 0.108 0.000 1.148 4 T CB -0.002 68.939 68.868 0.121 0.000 0.863 4 T HN 0.548 nan 8.240 nan 0.000 0.436 5 W N 2.831 124.137 121.300 0.010 0.000 2.387 5 W HA 0.390 5.050 4.660 0.000 0.000 0.310 5 W C -1.113 175.414 176.519 0.013 0.000 1.181 5 W CA -0.791 56.562 57.345 0.013 0.000 1.333 5 W CB 0.502 29.968 29.460 0.010 0.000 1.286 5 W HN 0.274 nan 8.180 nan 0.000 0.455 6 Q N 8.128 127.513 119.800 -0.692 0.000 2.674 6 Q HA 0.196 4.536 4.340 -0.000 0.000 0.249 6 Q C -2.023 173.467 176.000 -0.851 0.000 1.011 6 Q CA -1.677 53.784 55.803 -0.570 0.000 0.734 6 Q CB 1.184 29.747 28.738 -0.292 0.000 1.201 6 Q HN 0.396 nan 8.270 nan 0.000 0.498 7 P HA -0.093 nan 4.420 nan 0.000 0.260 7 P C -0.552 176.567 177.300 -0.302 0.000 1.172 7 P CA 0.485 63.207 63.100 -0.631 0.000 0.760 7 P CB 0.479 32.146 31.700 -0.056 0.000 0.773 8 N N 2.668 121.228 118.700 -0.233 0.000 2.558 8 N HA 0.151 4.891 4.740 -0.000 0.000 0.285 8 N C 1.110 176.604 175.510 -0.027 0.000 1.112 8 N CA -0.773 52.209 53.050 -0.112 0.000 0.857 8 N CB 1.070 39.480 38.487 -0.128 0.000 1.376 8 N HN 0.082 nan 8.380 nan 0.000 0.526 9 R N 1.505 122.012 120.500 0.012 0.000 2.094 9 R HA -0.176 4.164 4.340 -0.000 0.000 0.239 9 R C 2.090 178.415 176.300 0.042 0.000 1.137 9 R CA 1.399 57.528 56.100 0.048 0.000 0.943 9 R CB -0.201 30.125 30.300 0.043 0.000 0.850 9 R HN 0.552 nan 8.270 nan 0.000 0.433 10 R N 1.323 121.833 120.500 0.018 0.000 2.081 10 R HA -0.194 4.146 4.340 -0.000 0.000 0.235 10 R C 2.166 178.472 176.300 0.009 0.000 1.131 10 R CA 1.910 58.019 56.100 0.014 0.000 0.960 10 R CB -0.084 30.216 30.300 0.001 0.000 0.856 10 R HN -0.035 nan 8.270 nan 0.000 0.436 11 K N 0.914 121.310 120.400 -0.007 0.000 2.057 11 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 11 K C 2.087 178.692 176.600 0.008 0.000 1.049 11 K CA 1.829 58.104 56.287 -0.020 0.000 0.931 11 K CB -0.315 32.155 32.500 -0.049 0.000 0.714 11 K HN 0.105 nan 8.250 nan 0.000 0.440 12 R N -0.366 120.176 120.500 0.070 0.000 2.081 12 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 12 R C 2.107 178.493 176.300 0.142 0.000 1.131 12 R CA 1.496 57.704 56.100 0.180 0.000 0.960 12 R CB -0.472 29.974 30.300 0.243 0.000 0.856 12 R HN 0.321 nan 8.270 nan 0.000 0.436 13 A N 1.034 123.911 122.820 0.095 0.000 1.873 13 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 13 A C 1.907 179.520 177.584 0.048 0.000 1.186 13 A CA 1.455 53.542 52.037 0.083 0.000 0.616 13 A CB -0.335 18.706 19.000 0.068 0.000 0.823 13 A HN 0.280 nan 8.150 nan 0.000 0.442 14 K N -0.824 119.585 120.400 0.015 0.000 2.283 14 K HA -0.065 4.255 4.320 -0.000 0.000 0.202 14 K C 1.744 178.310 176.600 -0.057 0.000 1.048 14 K CA 1.542 57.821 56.287 -0.013 0.000 0.948 14 K CB -0.161 32.328 32.500 -0.019 0.000 0.742 14 K HN 0.532 nan 8.250 nan 0.000 0.458 15 T N -0.356 114.132 114.554 -0.110 0.000 2.898 15 T HA 0.009 4.359 4.350 -0.000 0.000 0.241 15 T C 1.224 175.745 174.700 -0.298 0.000 1.024 15 T CA 0.616 62.551 62.100 -0.275 0.000 1.174 15 T CB -0.036 68.528 68.868 -0.507 0.000 0.873 15 T HN 0.246 nan 8.240 nan 0.000 0.422 16 H N 0.924 120.027 119.070 0.056 0.000 2.517 16 H HA 0.393 4.949 4.556 -0.000 0.000 0.282 16 H C 1.322 176.691 175.328 0.068 0.000 1.023 16 H CA -0.314 55.769 56.048 0.059 0.000 1.169 16 H CB -0.470 29.336 29.762 0.073 0.000 1.454 16 H HN 0.305 nan 8.280 nan 0.000 0.556 17 G N 0.185 109.062 108.800 0.129 0.000 2.750 17 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.250 17 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.250 17 G C 0.676 175.665 174.900 0.149 0.000 1.230 17 G CA -0.369 44.814 45.100 0.139 0.000 0.883 17 G HN 0.246 nan 8.290 nan 0.000 0.573 18 F N 0.327 120.306 119.950 0.048 0.000 2.084 18 F HA -0.010 4.517 4.527 -0.000 0.000 0.296 18 F C 2.917 178.735 175.800 0.030 0.000 1.111 18 F CA 1.582 59.605 58.000 0.039 0.000 1.224 18 F CB -0.160 38.860 39.000 0.033 0.000 0.991 18 F HN 0.424 nan 8.300 nan 0.000 0.471 19 R N 0.410 120.906 120.500 -0.006 0.000 2.091 19 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 19 R C 2.456 178.671 176.300 -0.143 0.000 1.136 19 R CA 1.425 57.456 56.100 -0.115 0.000 0.959 19 R CB -1.088 29.226 30.300 0.024 0.000 0.856 19 R HN 0.413 nan 8.270 nan 0.000 0.437 20 A N 1.413 124.192 122.820 -0.069 0.000 1.865 20 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 20 A C 2.070 179.601 177.584 -0.090 0.000 1.191 20 A CA 1.283 53.284 52.037 -0.061 0.000 0.623 20 A CB -0.387 18.595 19.000 -0.031 0.000 0.826 20 A HN 0.119 nan 8.150 nan 0.000 0.444 21 R N -1.127 119.311 120.500 -0.103 0.000 2.159 21 R HA -0.060 4.280 4.340 -0.000 0.000 0.237 21 R C 1.990 178.181 176.300 -0.182 0.000 1.131 21 R CA 1.159 57.194 56.100 -0.109 0.000 0.982 21 R CB -0.511 29.742 30.300 -0.077 0.000 0.868 21 R HN 0.517 nan 8.270 nan 0.000 0.453 22 M N -0.182 119.239 119.600 -0.299 0.000 2.193 22 M HA -0.048 4.432 4.480 -0.000 0.000 0.265 22 M C 2.102 178.308 176.300 -0.157 0.000 1.071 22 M CA 1.264 56.388 55.300 -0.294 0.000 1.140 22 M CB -0.619 31.719 32.600 -0.437 0.000 1.369 22 M HN 0.047 nan 8.290 nan 0.000 0.423 23 R N -0.495 119.931 120.500 -0.123 0.000 2.094 23 R HA -0.103 4.237 4.340 -0.000 0.000 0.239 23 R C 1.211 177.477 176.300 -0.057 0.000 1.137 23 R CA 1.433 57.488 56.100 -0.075 0.000 0.943 23 R CB -0.890 29.374 30.300 -0.059 0.000 0.850 23 R HN 0.294 nan 8.270 nan 0.000 0.433 24 T N 1.979 116.501 114.554 -0.054 0.000 2.832 24 T HA 0.118 4.468 4.350 -0.000 0.000 0.296 24 T C -1.569 173.109 174.700 -0.036 0.000 0.968 24 T CA -2.171 59.906 62.100 -0.038 0.000 1.107 24 T CB 1.371 70.221 68.868 -0.030 0.000 0.916 24 T HN 0.020 nan 8.240 nan 0.000 0.517 25 P HA -0.051 nan 4.420 nan 0.000 0.219 25 P C 1.507 178.797 177.300 -0.016 0.000 1.146 25 P CA 1.249 64.336 63.100 -0.021 0.000 0.808 25 P CB -0.196 31.496 31.700 -0.014 0.000 0.779 26 G N 0.317 109.109 108.800 -0.013 0.000 2.402 26 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 26 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 26 G C 1.894 176.790 174.900 -0.006 0.000 1.162 26 G CA 0.877 45.973 45.100 -0.006 0.000 0.777 26 G HN 0.382 nan 8.290 nan 0.000 0.539 27 G N 0.432 109.222 108.800 -0.017 0.000 2.402 27 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 27 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 27 G C 1.908 176.789 174.900 -0.032 0.000 1.162 27 G CA 0.651 45.737 45.100 -0.022 0.000 0.777 27 G HN 0.410 nan 8.290 nan 0.000 0.539 28 R N 0.172 120.645 120.500 -0.044 0.000 2.105 28 R HA -0.068 4.272 4.340 -0.000 0.000 0.239 28 R C 2.502 178.796 176.300 -0.010 0.000 1.135 28 R CA 1.479 57.555 56.100 -0.042 0.000 0.967 28 R CB -0.206 30.070 30.300 -0.040 0.000 0.861 28 R HN 0.342 nan 8.270 nan 0.000 0.442 29 K N 0.623 121.020 120.400 -0.004 0.000 2.097 29 K HA -0.092 4.228 4.320 -0.000 0.000 0.205 29 K C 1.931 178.540 176.600 0.016 0.000 1.050 29 K CA 0.946 57.237 56.287 0.007 0.000 0.938 29 K CB 0.101 32.604 32.500 0.006 0.000 0.718 29 K HN -0.054 nan 8.250 nan 0.000 0.442 30 V N 1.660 121.583 119.914 0.016 0.000 2.233 30 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 30 V C 2.310 178.428 176.094 0.040 0.000 1.050 30 V CA 1.870 64.187 62.300 0.027 0.000 1.010 30 V CB -0.432 31.410 31.823 0.032 0.000 0.637 30 V HN 0.346 nan 8.190 nan 0.000 0.444 31 L N -0.057 121.192 121.223 0.044 0.000 2.081 31 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 31 L C 2.619 179.532 176.870 0.072 0.000 1.080 31 L CA 2.221 57.108 54.840 0.078 0.000 0.754 31 L CB -0.581 41.527 42.059 0.081 0.000 0.893 31 L HN 0.408 nan 8.230 nan 0.000 0.433 32 K N 0.288 120.718 120.400 0.048 0.000 1.985 32 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 32 K C 2.275 178.899 176.600 0.041 0.000 1.047 32 K CA 1.447 57.759 56.287 0.043 0.000 0.932 32 K CB -0.123 32.394 32.500 0.029 0.000 0.716 32 K HN 0.159 nan 8.250 nan 0.000 0.439 33 R N 0.250 120.771 120.500 0.034 0.000 2.096 33 R HA -0.121 4.219 4.340 -0.000 0.000 0.240 33 R C 2.672 178.993 176.300 0.036 0.000 1.139 33 R CA 1.915 58.033 56.100 0.030 0.000 0.952 33 R CB -0.278 30.036 30.300 0.024 0.000 0.854 33 R HN 0.283 nan 8.270 nan 0.000 0.436 34 R N 0.022 120.548 120.500 0.044 0.000 2.070 34 R HA -0.112 4.228 4.340 -0.000 0.000 0.233 34 R C 2.412 178.749 176.300 0.062 0.000 1.137 34 R CA 1.154 57.284 56.100 0.051 0.000 0.945 34 R CB -0.411 29.925 30.300 0.061 0.000 0.845 34 R HN 0.219 nan 8.270 nan 0.000 0.430 35 R N 0.880 121.421 120.500 0.068 0.000 2.103 35 R HA -0.186 4.154 4.340 -0.000 0.000 0.242 35 R C 2.311 178.645 176.300 0.058 0.000 1.142 35 R CA 1.607 57.749 56.100 0.069 0.000 0.960 35 R CB -0.128 30.215 30.300 0.070 0.000 0.858 35 R HN 0.290 nan 8.270 nan 0.000 0.439 36 Q N 0.441 120.270 119.800 0.048 0.000 2.311 36 Q HA -0.145 4.195 4.340 -0.000 0.000 0.203 36 Q C 1.713 177.737 176.000 0.039 0.000 0.954 36 Q CA 1.155 56.982 55.803 0.040 0.000 0.885 36 Q CB 0.169 28.926 28.738 0.032 0.000 0.963 36 Q HN 0.243 nan 8.270 nan 0.000 0.471 37 K N -1.180 119.245 120.400 0.042 0.000 2.262 37 K HA -0.011 4.309 4.320 -0.000 0.000 0.200 37 K C 0.774 177.406 176.600 0.053 0.000 1.049 37 K CA 1.167 57.476 56.287 0.037 0.000 0.979 37 K CB 0.246 32.761 32.500 0.026 0.000 0.773 37 K HN 0.281 nan 8.250 nan 0.000 0.474 38 G N 1.457 110.302 108.800 0.076 0.000 2.159 38 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.170 38 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.170 38 G C -0.514 174.501 174.900 0.191 0.000 1.007 38 G CA -0.487 44.688 45.100 0.124 0.000 0.672 38 G HN 0.093 nan 8.290 nan 0.000 0.507 39 R N -0.653 119.927 120.500 0.134 0.000 2.638 39 R HA 0.067 4.407 4.340 -0.000 0.000 0.268 39 R C 1.035 177.524 176.300 0.314 0.000 1.006 39 R CA 0.083 56.269 56.100 0.143 0.000 1.088 39 R CB 0.159 30.510 30.300 0.085 0.000 0.950 39 R HN 0.340 nan 8.270 nan 0.000 0.419 40 W N 1.437 122.735 121.300 -0.004 0.000 2.576 40 W HA 0.099 4.759 4.660 -0.000 0.000 0.270 40 W C 0.753 177.269 176.519 -0.006 0.000 1.255 40 W CA 0.237 57.578 57.345 -0.007 0.000 1.314 40 W CB 0.016 29.470 29.460 -0.010 0.000 1.101 40 W HN 0.250 nan 8.180 nan 0.000 0.595 41 R N 0.999 121.631 120.500 0.219 0.000 2.337 41 R HA 0.255 4.595 4.340 -0.000 0.000 0.319 41 R C 1.085 177.445 176.300 0.100 0.000 0.954 41 R CA -0.260 55.917 56.100 0.128 0.000 0.840 41 R CB 0.990 31.348 30.300 0.098 0.000 1.164 41 R HN -0.028 nan 8.270 nan 0.000 0.472 42 L N 0.830 122.113 121.223 0.099 0.000 2.156 42 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 42 L C 0.583 177.527 176.870 0.122 0.000 1.095 42 L CA 1.222 56.130 54.840 0.113 0.000 0.770 42 L CB 0.061 42.205 42.059 0.141 0.000 0.914 42 L HN 0.518 nan 8.230 nan 0.000 0.439 43 T N -1.310 113.319 114.554 0.125 0.000 2.924 43 T HA 0.364 4.714 4.350 -0.000 0.000 0.291 43 T C -2.443 172.313 174.700 0.093 0.000 1.045 43 T CA -1.176 61.005 62.100 0.134 0.000 1.015 43 T CB 2.044 71.030 68.868 0.196 0.000 1.103 43 T HN -0.257 nan 8.240 nan 0.000 0.496 44 P HA 0.217 nan 4.420 nan 0.000 0.256 44 P C -0.986 176.358 177.300 0.074 0.000 1.189 44 P CA -0.094 63.038 63.100 0.053 0.000 0.808 44 P CB -0.088 31.645 31.700 0.054 0.000 0.793 45 A N 3.955 126.808 122.820 0.056 0.000 2.491 45 A HA 0.380 4.700 4.320 -0.000 0.000 0.261 45 A C -0.037 177.583 177.584 0.060 0.000 1.101 45 A CA 0.349 52.420 52.037 0.056 0.000 0.772 45 A CB -0.069 18.960 19.000 0.049 0.000 1.043 45 A HN 0.391 nan 8.150 nan 0.000 0.501 46 V N 4.033 123.987 119.914 0.066 0.000 2.817 46 V HA 0.497 4.617 4.120 -0.000 0.000 0.303 46 V C -0.513 175.617 176.094 0.059 0.000 1.151 46 V CA -0.911 61.432 62.300 0.072 0.000 0.929 46 V CB 2.065 33.946 31.823 0.098 0.000 1.030 46 V HN 1.199 nan 8.190 nan 0.000 0.427 47 R N 3.751 124.282 120.500 0.051 0.000 2.598 47 R HA 0.892 5.232 4.340 -0.000 0.000 0.279 47 R C -0.599 175.725 176.300 0.040 0.000 0.984 47 R CA -0.685 55.440 56.100 0.040 0.000 0.999 47 R CB 1.156 31.475 30.300 0.032 0.000 1.114 47 R HN 0.427 nan 8.270 nan 0.000 0.493 48 K N 0.266 120.686 120.400 0.033 0.000 2.246 48 K HA 0.926 5.246 4.320 -0.000 0.000 0.239 48 K C -0.048 176.566 176.600 0.023 0.000 1.089 48 K CA -0.588 55.717 56.287 0.030 0.000 0.892 48 K CB 1.029 33.547 32.500 0.030 0.000 1.334 48 K HN 0.855 nan 8.250 nan 0.000 0.507 49 R N 0.000 120.512 120.500 0.020 0.000 2.786 49 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 49 R CA 0.000 nan 56.100 nan 0.000 0.921 49 R CB 0.000 nan 30.300 nan 0.000 0.687 49 R HN 0.000 nan 8.270 nan 0.000 0.535