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 2erw_1_A DATA FIRST_RESID 4 DATA SEQUENCE NPCAcFRNYV PVcGSDGKTY GNPcMLNCAA QTKVPGLKLV HEGRcQRSNV DATA SEQUENCE EQF 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.482 175.510 -0.047 0.000 1.280 4 N CA 0.000 53.026 53.050 -0.040 0.000 0.885 4 N CB 0.000 38.459 38.487 -0.046 0.000 1.341 5 P HA 0.232 nan 4.420 nan 0.000 0.229 5 P C 0.538 177.808 177.300 -0.050 0.000 1.160 5 P CA 0.572 63.645 63.100 -0.046 0.000 0.777 5 P CB 0.332 32.006 31.700 -0.043 0.000 0.814 6 C N -0.909 118.362 119.300 -0.048 0.000 2.974 6 C HA 0.549 5.006 4.460 -0.005 0.000 0.282 6 C C 1.262 176.210 174.990 -0.069 0.000 1.292 6 C CA -0.580 58.411 59.018 -0.045 0.000 1.710 6 C CB -1.424 26.299 27.740 -0.029 0.000 2.036 6 C HN 0.172 nan 8.230 nan 0.000 0.629 7 A N 0.562 123.326 122.820 -0.093 0.000 2.671 7 A HA 0.513 4.830 4.320 -0.005 0.000 0.306 7 A C -0.131 177.328 177.584 -0.209 0.000 1.473 7 A CA 0.211 52.157 52.037 -0.152 0.000 1.155 7 A CB -0.642 18.273 19.000 -0.141 0.000 1.123 7 A HN 0.622 nan 8.150 nan 0.000 0.545 8 c N 1.461 119.929 118.600 -0.220 0.000 2.712 8 c HA 0.710 5.276 4.570 -0.005 0.000 0.308 8 c C -0.088 173.844 174.090 -0.262 0.000 1.201 8 c CA -0.867 55.340 56.329 -0.203 0.000 1.554 8 c CB 0.995 43.472 42.510 -0.054 0.000 2.117 8 c HN 0.728 nan 8.230 nan 0.000 0.480 9 F N 0.863 120.829 119.950 0.026 0.000 2.375 9 F HA 0.407 4.932 4.527 -0.003 0.000 0.313 9 F C 1.723 177.550 175.800 0.044 0.000 1.176 9 F CA -0.459 57.560 58.000 0.031 0.000 1.142 9 F CB 0.594 39.610 39.000 0.028 0.000 1.275 9 F HN 0.488 nan 8.300 nan 0.000 0.544 10 R N -0.178 120.497 120.500 0.293 0.000 2.334 10 R HA 0.112 4.449 4.340 -0.005 0.000 0.216 10 R C -0.437 175.974 176.300 0.185 0.000 0.905 10 R CA -0.300 55.913 56.100 0.188 0.000 1.064 10 R CB -0.479 29.907 30.300 0.145 0.000 1.046 10 R HN 0.535 nan 8.270 nan 0.000 0.508 11 N N 1.369 120.179 118.700 0.184 0.000 2.292 11 N HA -0.186 4.551 4.740 -0.005 0.000 0.258 11 N C -0.841 174.783 175.510 0.191 0.000 1.261 11 N CA 0.594 53.736 53.050 0.154 0.000 0.845 11 N CB 0.129 38.683 38.487 0.112 0.000 1.064 11 N HN 0.104 nan 8.380 nan 0.000 0.471 12 Y N 2.595 122.926 120.300 0.051 0.000 2.504 12 Y HA 0.361 4.908 4.550 -0.005 0.000 0.351 12 Y C -0.492 175.438 175.900 0.049 0.000 0.988 12 Y CA -0.687 57.443 58.100 0.050 0.000 1.239 12 Y CB 0.350 38.836 38.460 0.044 0.000 1.128 12 Y HN 0.274 nan 8.280 nan 0.000 0.525 13 V N 9.511 129.253 119.914 -0.287 0.000 2.462 13 V HA 0.242 4.359 4.120 -0.005 0.000 0.257 13 V C -2.399 173.502 176.094 -0.321 0.000 0.944 13 V CA -1.551 60.583 62.300 -0.277 0.000 0.903 13 V CB 0.831 32.599 31.823 -0.091 0.000 1.128 13 V HN 0.660 nan 8.190 nan 0.000 0.486 14 P HA 0.268 nan 4.420 nan 0.000 0.271 14 P C -0.475 176.744 177.300 -0.134 0.000 1.220 14 P CA 0.366 63.262 63.100 -0.339 0.000 0.768 14 P CB 1.829 33.294 31.700 -0.392 0.000 0.848 15 V N 1.212 121.098 119.914 -0.045 0.000 3.040 15 V HA 0.573 4.690 4.120 -0.005 0.000 0.312 15 V C -0.761 175.309 176.094 -0.039 0.000 1.115 15 V CA -1.052 61.224 62.300 -0.040 0.000 0.998 15 V CB 1.758 33.568 31.823 -0.022 0.000 1.042 15 V HN 0.710 nan 8.190 nan 0.000 0.433 16 c N 2.965 121.442 118.600 -0.205 0.000 2.303 16 c HA 0.884 5.451 4.570 -0.005 0.000 0.326 16 c C 0.972 174.979 174.090 -0.138 0.000 1.285 16 c CA 0.530 56.698 56.329 -0.269 0.000 1.675 16 c CB -0.313 41.702 42.510 -0.825 0.000 2.289 16 c HN 1.472 nan 8.230 nan 0.000 0.512 17 G N 3.554 112.399 108.800 0.075 0.000 2.504 17 G HA2 0.381 4.338 3.960 -0.005 0.000 0.288 17 G HA3 0.381 4.338 3.960 -0.005 0.000 0.288 17 G C 0.896 175.819 174.900 0.038 0.000 1.182 17 G CA 0.298 45.459 45.100 0.101 0.000 0.894 17 G HN 1.228 nan 8.290 nan 0.000 0.521 18 S N -0.468 115.244 115.700 0.020 0.000 2.507 18 S HA -0.126 4.341 4.470 -0.005 0.000 0.235 18 S C 1.347 175.968 174.600 0.035 0.000 0.988 18 S CA 1.325 59.536 58.200 0.018 0.000 0.944 18 S CB -0.072 63.131 63.200 0.005 0.000 0.762 18 S HN 0.668 nan 8.310 nan 0.000 0.526 19 D N 0.646 121.085 120.400 0.065 0.000 2.349 19 D HA 0.206 4.842 4.640 -0.005 0.000 0.224 19 D C 1.403 177.734 176.300 0.052 0.000 1.029 19 D CA 0.550 54.589 54.000 0.066 0.000 0.879 19 D CB -0.882 39.979 40.800 0.101 0.000 0.906 19 D HN 0.536 nan 8.370 nan 0.000 0.528 20 G N 0.392 109.218 108.800 0.044 0.000 2.148 20 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.254 20 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.254 20 G C 0.139 175.038 174.900 -0.002 0.000 0.981 20 G CA 0.380 45.494 45.100 0.022 0.000 0.670 20 G HN 0.647 nan 8.290 nan 0.000 0.528 21 K N 0.744 121.143 120.400 -0.002 0.000 2.182 21 K HA 0.580 4.897 4.320 -0.005 0.000 0.262 21 K C 0.121 176.595 176.600 -0.209 0.000 0.957 21 K CA -0.389 55.817 56.287 -0.135 0.000 0.842 21 K CB 0.829 33.190 32.500 -0.232 0.000 1.099 21 K HN 0.018 nan 8.250 nan 0.000 0.438 22 T N 3.358 117.767 114.554 -0.241 0.000 2.884 22 T HA 0.189 4.536 4.350 -0.005 0.000 0.298 22 T C -0.868 173.574 174.700 -0.431 0.000 0.998 22 T CA 0.158 62.146 62.100 -0.187 0.000 1.124 22 T CB 0.079 68.908 68.868 -0.066 0.000 0.931 22 T HN 0.314 nan 8.240 nan 0.000 0.531 23 Y N 0.173 120.469 120.300 -0.006 0.000 2.446 23 Y HA 0.497 5.045 4.550 -0.002 0.000 0.338 23 Y C 1.458 177.375 175.900 0.028 0.000 1.055 23 Y CA -0.874 57.232 58.100 0.010 0.000 1.101 23 Y CB 1.416 39.868 38.460 -0.013 0.000 1.221 23 Y HN 0.763 nan 8.280 nan 0.000 0.460 24 G N 1.279 110.192 108.800 0.189 0.000 2.471 24 G HA2 -0.061 3.896 3.960 -0.005 0.000 0.219 24 G HA3 -0.061 3.896 3.960 -0.005 0.000 0.219 24 G C -0.196 174.774 174.900 0.118 0.000 1.125 24 G CA 0.783 46.001 45.100 0.197 0.000 0.775 24 G HN 0.755 nan 8.290 nan 0.000 0.548 25 N N -2.937 115.828 118.700 0.108 0.000 3.185 25 N HA 0.296 5.033 4.740 -0.005 0.000 0.238 25 N C -2.863 172.676 175.510 0.047 0.000 1.451 25 N CA -1.535 51.544 53.050 0.048 0.000 0.888 25 N CB 1.035 39.556 38.487 0.057 0.000 1.413 25 N HN -0.290 nan 8.380 nan 0.000 0.511 26 P HA -0.086 nan 4.420 nan 0.000 0.218 26 P C 1.072 178.355 177.300 -0.028 0.000 1.148 26 P CA 0.906 63.996 63.100 -0.017 0.000 0.822 26 P CB 0.057 31.745 31.700 -0.020 0.000 0.784 27 c N -1.023 117.575 118.600 -0.004 0.000 2.413 27 c HA -0.146 4.421 4.570 -0.005 0.000 0.276 27 c C 2.491 176.567 174.090 -0.023 0.000 1.248 27 c CA 1.113 57.433 56.329 -0.015 0.000 1.742 27 c CB -1.697 40.813 42.510 0.001 0.000 2.017 27 c HN 0.128 nan 8.230 nan 0.000 0.481 28 M N -0.044 119.567 119.600 0.019 0.000 2.229 28 M HA -0.088 4.389 4.480 -0.005 0.000 0.264 28 M C 2.121 178.398 176.300 -0.038 0.000 1.063 28 M CA 1.432 56.762 55.300 0.050 0.000 1.114 28 M CB -0.505 32.186 32.600 0.152 0.000 1.387 28 M HN 0.503 nan 8.290 nan 0.000 0.420 29 L N 0.536 121.664 121.223 -0.158 0.000 2.046 29 L HA -0.246 4.091 4.340 -0.005 0.000 0.208 29 L C 2.126 178.762 176.870 -0.390 0.000 1.077 29 L CA 1.777 56.261 54.840 -0.593 0.000 0.747 29 L CB -0.357 41.444 42.059 -0.431 0.000 0.896 29 L HN 0.316 nan 8.230 nan 0.000 0.432 30 N N -1.003 117.577 118.700 -0.201 0.000 2.166 30 N HA -0.215 4.522 4.740 -0.005 0.000 0.186 30 N C 1.883 177.321 175.510 -0.119 0.000 1.019 30 N CA 1.851 54.815 53.050 -0.143 0.000 0.856 30 N CB -0.417 38.016 38.487 -0.090 0.000 0.993 30 N HN 0.454 nan 8.380 nan 0.000 0.426 31 C N -0.101 119.142 119.300 -0.096 0.000 2.413 31 C HA -0.050 4.407 4.460 -0.005 0.000 0.276 31 C C 2.808 177.759 174.990 -0.065 0.000 1.236 31 C CA 1.081 60.062 59.018 -0.061 0.000 1.735 31 C CB -1.548 26.174 27.740 -0.029 0.000 2.031 31 C HN 0.637 nan 8.230 nan 0.000 0.474 32 A N 0.031 122.790 122.820 -0.102 0.000 1.933 32 A HA 0.089 4.406 4.320 -0.005 0.000 0.218 32 A C 2.322 179.846 177.584 -0.100 0.000 1.175 32 A CA 1.954 53.946 52.037 -0.075 0.000 0.628 32 A CB -0.789 18.157 19.000 -0.090 0.000 0.814 32 A HN 0.609 nan 8.150 nan 0.000 0.444 33 A N -1.317 121.408 122.820 -0.158 0.000 1.972 33 A HA -0.129 4.188 4.320 -0.005 0.000 0.219 33 A C 2.013 179.556 177.584 -0.069 0.000 1.169 33 A CA 1.639 53.606 52.037 -0.116 0.000 0.635 33 A CB -0.262 18.659 19.000 -0.131 0.000 0.810 33 A HN 0.454 nan 8.150 nan 0.000 0.446 34 Q N -1.081 118.681 119.800 -0.062 0.000 2.402 34 Q HA 0.014 4.351 4.340 -0.005 0.000 0.206 34 Q C 1.694 177.677 176.000 -0.029 0.000 0.919 34 Q CA 1.690 57.468 55.803 -0.042 0.000 0.923 34 Q CB 0.015 28.729 28.738 -0.041 0.000 1.048 34 Q HN 0.853 nan 8.270 nan 0.000 0.515 35 T N -4.723 109.816 114.554 -0.025 0.000 2.992 35 T HA 0.323 4.670 4.350 -0.005 0.000 0.255 35 T C 1.529 176.228 174.700 -0.001 0.000 0.938 35 T CA -0.166 61.927 62.100 -0.012 0.000 0.895 35 T CB 0.469 69.332 68.868 -0.008 0.000 1.221 35 T HN -0.019 nan 8.240 nan 0.000 0.512 36 K N 0.307 120.709 120.400 0.002 0.000 2.443 36 K HA 0.419 4.736 4.320 -0.005 0.000 0.200 36 K C -0.523 176.088 176.600 0.019 0.000 1.278 36 K CA 0.254 56.553 56.287 0.020 0.000 0.925 36 K CB 1.705 34.233 32.500 0.047 0.000 1.225 36 K HN 0.096 nan 8.250 nan 0.000 0.514 37 V N 3.942 123.860 119.914 0.008 0.000 2.380 37 V HA 0.255 4.372 4.120 -0.005 0.000 0.272 37 V C -2.733 173.354 176.094 -0.012 0.000 1.011 37 V CA -1.931 60.375 62.300 0.009 0.000 0.826 37 V CB 0.972 32.813 31.823 0.030 0.000 1.040 37 V HN 0.017 nan 8.190 nan 0.000 0.441 38 P HA 0.247 nan 4.420 nan 0.000 0.264 38 P C 1.104 178.394 177.300 -0.016 0.000 1.193 38 P CA 1.380 64.471 63.100 -0.014 0.000 0.763 38 P CB 0.732 32.427 31.700 -0.008 0.000 0.810 39 G N 1.772 110.557 108.800 -0.024 0.000 2.176 39 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.253 39 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.253 39 G C -0.051 174.830 174.900 -0.031 0.000 0.979 39 G CA -0.255 44.831 45.100 -0.023 0.000 0.641 39 G HN 0.602 nan 8.290 nan 0.000 0.530 40 L N 1.115 122.311 121.223 -0.045 0.000 2.540 40 L HA 0.533 4.870 4.340 -0.005 0.000 0.276 40 L C 0.214 177.036 176.870 -0.080 0.000 1.212 40 L CA 0.259 55.060 54.840 -0.064 0.000 0.893 40 L CB 0.383 42.374 42.059 -0.113 0.000 1.138 40 L HN 0.134 nan 8.230 nan 0.000 0.491 41 K N 5.287 125.648 120.400 -0.064 0.000 2.385 41 K HA 0.400 4.717 4.320 -0.005 0.000 0.248 41 K C -1.159 175.400 176.600 -0.068 0.000 0.955 41 K CA -0.840 55.410 56.287 -0.062 0.000 0.816 41 K CB 2.010 34.490 32.500 -0.034 0.000 1.250 41 K HN 0.657 nan 8.250 nan 0.000 0.434 42 L N 2.853 124.035 121.223 -0.068 0.000 2.325 42 L HA 0.086 4.423 4.340 -0.005 0.000 0.284 42 L C 0.637 177.482 176.870 -0.042 0.000 1.089 42 L CA -0.142 54.660 54.840 -0.064 0.000 0.836 42 L CB 0.597 42.620 42.059 -0.059 0.000 1.184 42 L HN 0.370 nan 8.230 nan 0.000 0.444 43 V N 4.060 123.938 119.914 -0.060 0.000 2.825 43 V HA 0.054 4.171 4.120 -0.005 0.000 0.246 43 V C -0.094 176.039 176.094 0.064 0.000 1.068 43 V CA 0.672 62.966 62.300 -0.010 0.000 1.088 43 V CB -0.372 31.454 31.823 0.006 0.000 0.733 43 V HN 1.001 nan 8.190 nan 0.000 0.468 44 H N -2.592 116.483 119.070 0.008 0.000 3.042 44 H HA 0.664 5.217 4.556 -0.005 0.000 0.346 44 H C -0.795 174.532 175.328 -0.002 0.000 1.294 44 H CA -1.128 54.920 56.048 -0.000 0.000 1.141 44 H CB 0.862 30.623 29.762 -0.003 0.000 1.872 44 H HN -0.030 nan 8.280 nan 0.000 0.541 45 E N 0.759 121.075 120.200 0.194 0.000 2.404 45 E HA 0.458 4.805 4.350 -0.005 0.000 0.261 45 E C 0.732 177.457 176.600 0.209 0.000 1.074 45 E CA 1.617 58.086 56.400 0.115 0.000 0.917 45 E CB 0.271 30.010 29.700 0.064 0.000 0.965 45 E HN 1.192 nan 8.360 nan 0.000 0.433 46 G N 2.513 111.355 108.800 0.070 0.000 2.756 46 G HA2 -0.203 3.754 3.960 -0.005 0.000 0.678 46 G HA3 -0.203 3.754 3.960 -0.005 0.000 0.678 46 G C -0.810 174.133 174.900 0.071 0.000 1.349 46 G CA -0.386 44.753 45.100 0.065 0.000 0.847 46 G HN 0.619 nan 8.290 nan 0.000 0.548 47 R N -0.977 119.566 120.500 0.072 0.000 2.694 47 R HA 0.347 4.684 4.340 -0.005 0.000 0.268 47 R C 0.868 177.246 176.300 0.129 0.000 1.061 47 R CA 0.154 56.296 56.100 0.071 0.000 1.133 47 R CB 0.163 30.511 30.300 0.081 0.000 1.020 47 R HN 0.633 nan 8.270 nan 0.000 0.475 48 c N 2.066 120.695 118.600 0.048 0.000 2.665 48 c HA -0.005 4.562 4.570 -0.005 0.000 0.416 48 c C 0.716 174.870 174.090 0.106 0.000 1.305 48 c CA -0.301 56.083 56.329 0.092 0.000 1.903 48 c CB 0.019 42.539 42.510 0.017 0.000 2.704 48 c HN 0.520 nan 8.230 nan 0.000 0.629 49 Q N 2.408 122.284 119.800 0.127 0.000 2.314 49 Q HA 0.395 4.732 4.340 -0.005 0.000 0.257 49 Q C -0.135 175.879 176.000 0.024 0.000 0.975 49 Q CA 0.462 56.292 55.803 0.045 0.000 0.933 49 Q CB 0.782 29.531 28.738 0.017 0.000 1.195 49 Q HN 0.624 nan 8.270 nan 0.000 0.426 50 R N 1.397 121.899 120.500 0.003 0.000 2.695 50 R HA 0.215 4.551 4.340 -0.005 0.000 0.288 50 R C -0.900 175.397 176.300 -0.006 0.000 1.344 50 R CA -0.084 56.018 56.100 0.003 0.000 1.005 50 R CB 1.095 31.400 30.300 0.009 0.000 1.233 50 R HN 0.527 nan 8.270 nan 0.000 0.442 51 S N 2.257 117.951 115.700 -0.010 0.000 2.558 51 S HA 0.003 4.470 4.470 -0.005 0.000 0.288 51 S C 0.541 175.147 174.600 0.010 0.000 1.318 51 S CA 0.347 58.540 58.200 -0.011 0.000 1.056 51 S CB 0.325 63.521 63.200 -0.008 0.000 0.853 51 S HN 0.843 nan 8.310 nan 0.000 0.505 52 N N -0.349 118.367 118.700 0.027 0.000 2.753 52 N HA -0.178 4.559 4.740 -0.005 0.000 0.251 52 N C 0.146 175.689 175.510 0.055 0.000 1.097 52 N CA 0.898 53.980 53.050 0.053 0.000 0.786 52 N CB -1.249 37.262 38.487 0.039 0.000 1.137 52 N HN 0.299 nan 8.380 nan 0.000 0.566 53 V N -1.308 118.636 119.914 0.049 0.000 3.889 53 V HA 0.105 4.222 4.120 -0.005 0.000 0.184 53 V C 1.506 177.637 176.094 0.062 0.000 1.311 53 V CA 0.398 62.727 62.300 0.048 0.000 1.277 53 V CB 0.091 31.929 31.823 0.026 0.000 1.364 53 V HN 0.053 nan 8.190 nan 0.000 0.567 54 E N 0.293 120.514 120.200 0.035 0.000 2.190 54 E HA 0.088 4.435 4.350 -0.005 0.000 0.191 54 E C 0.450 177.045 176.600 -0.008 0.000 0.978 54 E CA 0.555 56.975 56.400 0.034 0.000 0.839 54 E CB 0.369 30.079 29.700 0.016 0.000 0.787 54 E HN 0.501 nan 8.360 nan 0.000 0.473 55 Q N -0.624 119.120 119.800 -0.092 0.000 2.418 55 Q HA 0.438 4.775 4.340 -0.005 0.000 0.276 55 Q C -0.503 175.405 176.000 -0.153 0.000 1.081 55 Q CA -0.641 54.931 55.803 -0.385 0.000 0.864 55 Q CB 0.861 29.383 28.738 -0.359 0.000 1.384 55 Q HN -0.116 nan 8.270 nan 0.000 0.467 56 F N 0.000 119.960 119.950 0.016 0.000 0.000 56 F HA 0.000 4.524 4.527 -0.005 0.000 0.000 56 F CA 0.000 58.006 58.000 0.011 0.000 0.000 56 F CB 0.000 39.006 39.000 0.010 0.000 0.000 56 F HN 0.000 nan 8.300 nan 0.000 0.000