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 2nls_1_A DATA FIRST_RESID 1 DATA SEQUENCE DHYNcVSSGG QcLYSAcPIF TKIQGTcYRG EAKccK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.225 176.300 -0.125 0.000 2.045 1 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 1 D CB 0.000 40.806 40.800 0.011 0.000 0.688 2 H N -0.413 118.492 119.070 -0.274 0.000 2.290 2 H HA -0.101 4.459 4.556 0.007 0.000 0.298 2 H C 1.373 176.552 175.328 -0.249 0.000 1.087 2 H CA 2.343 58.174 56.048 -0.363 0.000 1.291 2 H CB -0.421 29.117 29.762 -0.373 0.000 1.369 2 H HN 0.447 nan 8.280 nan 0.000 0.492 3 Y N -0.488 119.677 120.300 -0.225 0.000 2.242 3 Y HA -0.177 4.377 4.550 0.007 0.000 0.291 3 Y C 2.661 178.446 175.900 -0.190 0.000 1.137 3 Y CA 1.073 59.011 58.100 -0.270 0.000 1.181 3 Y CB -0.261 38.149 38.460 -0.084 0.000 0.989 3 Y HN 0.329 nan 8.280 nan 0.000 0.527 4 N N -0.394 118.307 118.700 0.001 0.000 2.188 4 N HA -0.188 4.558 4.740 0.010 0.000 0.184 4 N C 1.933 177.400 175.510 -0.072 0.000 1.018 4 N CA 1.177 54.213 53.050 -0.024 0.000 0.858 4 N CB -0.556 37.920 38.487 -0.018 0.000 0.989 4 N HN 0.337 nan 8.380 nan 0.000 0.426 5 c N -0.863 117.661 118.600 -0.126 0.000 2.436 5 c HA -0.038 4.538 4.570 0.010 0.000 0.277 5 c C 2.604 176.622 174.090 -0.121 0.000 1.241 5 c CA 0.839 57.089 56.329 -0.131 0.000 1.721 5 c CB -1.127 41.280 42.510 -0.172 0.000 2.043 5 c HN 0.307 nan 8.230 nan 0.000 0.472 6 V N 1.773 121.576 119.914 -0.184 0.000 2.231 6 V HA -0.223 3.903 4.120 0.010 0.000 0.248 6 V C 2.717 178.773 176.094 -0.063 0.000 1.054 6 V CA 2.763 64.984 62.300 -0.131 0.000 1.015 6 V CB -1.079 30.631 31.823 -0.188 0.000 0.638 6 V HN 0.814 nan 8.190 nan 0.000 0.444 7 S N -0.879 114.791 115.700 -0.049 0.000 2.453 7 S HA -0.092 4.383 4.470 0.010 0.000 0.231 7 S C 1.753 176.339 174.600 -0.024 0.000 1.005 7 S CA 1.308 59.494 58.200 -0.023 0.000 0.949 7 S CB -0.206 62.987 63.200 -0.012 0.000 0.774 7 S HN 0.493 nan 8.310 nan 0.000 0.510 8 S N 0.494 116.175 115.700 -0.032 0.000 2.575 8 S HA 0.461 4.937 4.470 0.010 0.000 0.215 8 S C 1.378 175.963 174.600 -0.025 0.000 0.966 8 S CA 0.309 58.493 58.200 -0.027 0.000 0.911 8 S CB 0.108 63.289 63.200 -0.031 0.000 0.780 8 S HN 1.050 nan 8.310 nan 0.000 0.514 9 G N 1.239 110.023 108.800 -0.026 0.000 2.132 9 G HA2 -0.154 3.811 3.960 0.010 0.000 0.234 9 G HA3 -0.154 3.811 3.960 0.010 0.000 0.234 9 G C 0.271 175.159 174.900 -0.022 0.000 0.989 9 G CA -0.222 44.866 45.100 -0.020 0.000 0.676 9 G HN 0.788 nan 8.290 nan 0.000 0.522 10 G N -1.244 107.536 108.800 -0.034 0.000 2.522 10 G HA2 0.619 4.585 3.960 0.010 0.000 0.304 10 G HA3 0.619 4.585 3.960 0.010 0.000 0.304 10 G C -0.306 174.572 174.900 -0.036 0.000 1.210 10 G CA 0.113 45.192 45.100 -0.036 0.000 0.960 10 G HN 0.561 nan 8.290 nan 0.000 0.497 11 Q N -1.146 118.635 119.800 -0.033 0.000 2.340 11 Q HA 0.404 4.750 4.340 0.010 0.000 0.268 11 Q C -1.091 174.877 176.000 -0.052 0.000 1.031 11 Q CA -0.709 55.082 55.803 -0.021 0.000 0.804 11 Q CB 1.593 30.333 28.738 0.003 0.000 1.286 11 Q HN 0.523 nan 8.270 nan 0.000 0.448 12 c N 4.919 123.483 118.600 -0.061 0.000 2.482 12 c HA 0.488 5.064 4.570 0.010 0.000 0.378 12 c C -0.223 173.833 174.090 -0.057 0.000 1.284 12 c CA -0.386 55.851 56.329 -0.153 0.000 1.826 12 c CB -1.133 41.195 42.510 -0.304 0.000 2.473 12 c HN 0.654 nan 8.230 nan 0.000 0.562 13 L N 3.207 124.365 121.223 -0.109 0.000 2.436 13 L HA 0.318 4.663 4.340 0.010 0.000 0.268 13 L C -0.136 176.673 176.870 -0.102 0.000 0.974 13 L CA -0.552 54.271 54.840 -0.028 0.000 0.826 13 L CB 1.560 43.622 42.059 0.006 0.000 1.291 13 L HN 0.658 nan 8.230 nan 0.000 0.406 14 Y N 0.206 120.552 120.300 0.078 0.000 2.314 14 Y HA -0.102 4.453 4.550 0.008 0.000 0.293 14 Y C 1.932 177.854 175.900 0.036 0.000 1.129 14 Y CA 0.699 58.836 58.100 0.062 0.000 1.201 14 Y CB 0.172 38.669 38.460 0.061 0.000 0.999 14 Y HN 0.663 nan 8.280 nan 0.000 0.541 15 S N 0.616 116.413 115.700 0.162 0.000 2.626 15 S HA 0.553 5.028 4.470 0.010 0.000 0.257 15 S C 0.315 174.945 174.600 0.050 0.000 1.288 15 S CA -0.723 57.533 58.200 0.092 0.000 0.980 15 S CB 0.819 64.067 63.200 0.080 0.000 0.975 15 S HN 0.256 nan 8.310 nan 0.000 0.577 16 A N -0.369 122.472 122.820 0.034 0.000 2.351 16 A HA 0.448 4.774 4.320 0.010 0.000 0.257 16 A C 0.441 178.032 177.584 0.011 0.000 1.087 16 A CA -0.700 51.346 52.037 0.016 0.000 0.798 16 A CB -0.507 18.498 19.000 0.009 0.000 1.033 16 A HN 0.957 nan 8.150 nan 0.000 0.488 17 c N 2.775 121.376 118.600 0.001 0.000 2.596 17 c HA 0.274 4.850 4.570 0.010 0.000 0.414 17 c C -1.695 172.401 174.090 0.009 0.000 1.396 17 c CA -0.423 55.908 56.329 0.004 0.000 1.698 17 c CB -0.959 41.549 42.510 -0.002 0.000 2.572 17 c HN 0.656 nan 8.230 nan 0.000 0.604 18 P HA 0.050 nan 4.420 nan 0.000 0.268 18 P C 1.094 178.407 177.300 0.021 0.000 1.208 18 P CA 0.077 63.197 63.100 0.033 0.000 0.777 18 P CB 0.381 32.120 31.700 0.066 0.000 0.875 19 I N 0.915 121.467 120.570 -0.030 0.000 2.185 19 I HA -0.299 3.877 4.170 0.010 0.000 0.246 19 I C 1.376 177.393 176.117 -0.166 0.000 1.088 19 I CA 1.688 62.892 61.300 -0.159 0.000 1.347 19 I CB -0.093 37.724 38.000 -0.305 0.000 1.041 19 I HN 0.286 nan 8.210 nan 0.000 0.415 20 F N 0.479 120.428 119.950 -0.002 0.000 2.811 20 F HA -0.006 4.526 4.527 0.009 0.000 0.301 20 F C 1.492 177.290 175.800 -0.005 0.000 1.151 20 F CA 0.370 58.368 58.000 -0.003 0.000 1.412 20 F CB -0.329 38.670 39.000 -0.002 0.000 1.113 20 F HN 0.144 nan 8.300 nan 0.000 0.579 21 T N -1.746 112.894 114.554 0.143 0.000 2.936 21 T HA 0.592 4.948 4.350 0.010 0.000 0.282 21 T C -0.441 174.283 174.700 0.041 0.000 1.003 21 T CA -0.848 61.301 62.100 0.082 0.000 1.005 21 T CB 2.194 71.099 68.868 0.062 0.000 1.097 21 T HN -0.048 nan 8.240 nan 0.000 0.532 22 K N 0.604 121.018 120.400 0.024 0.000 2.435 22 K HA 0.513 4.839 4.320 0.010 0.000 0.251 22 K C -0.662 175.934 176.600 -0.006 0.000 0.954 22 K CA -0.926 55.366 56.287 0.008 0.000 0.820 22 K CB 2.378 34.883 32.500 0.010 0.000 1.292 22 K HN 0.567 nan 8.250 nan 0.000 0.436 23 I N 2.880 123.442 120.570 -0.013 0.000 2.618 23 I HA -0.091 4.085 4.170 0.010 0.000 0.284 23 I C 1.094 177.196 176.117 -0.025 0.000 1.146 23 I CA 0.361 61.647 61.300 -0.024 0.000 1.425 23 I CB 0.542 38.526 38.000 -0.026 0.000 1.383 23 I HN 0.448 nan 8.210 nan 0.000 0.562 24 Q N 4.900 124.679 119.800 -0.034 0.000 2.246 24 Q HA 0.360 4.705 4.340 0.010 0.000 0.222 24 Q C 0.596 176.571 176.000 -0.041 0.000 0.851 24 Q CA 0.062 55.845 55.803 -0.033 0.000 0.945 24 Q CB 1.713 30.429 28.738 -0.036 0.000 1.122 24 Q HN 0.983 nan 8.270 nan 0.000 0.508 25 G N 0.668 109.437 108.800 -0.051 0.000 2.352 25 G HA2 0.179 4.144 3.960 0.010 0.000 0.283 25 G HA3 0.179 4.144 3.960 0.010 0.000 0.283 25 G C -1.028 173.822 174.900 -0.084 0.000 1.308 25 G CA -0.169 44.896 45.100 -0.060 0.000 0.892 25 G HN 0.087 nan 8.290 nan 0.000 0.504 26 T N -3.065 111.429 114.554 -0.099 0.000 2.888 26 T HA 0.764 5.120 4.350 0.010 0.000 0.288 26 T C -0.385 174.191 174.700 -0.208 0.000 1.063 26 T CA -0.352 61.664 62.100 -0.140 0.000 1.010 26 T CB 1.657 70.466 68.868 -0.099 0.000 1.214 26 T HN 1.383 nan 8.240 nan 0.000 0.533 27 c N 0.345 118.749 118.600 -0.325 0.000 2.889 27 c HA 0.704 5.280 4.570 0.010 0.000 0.307 27 c C -0.895 172.978 174.090 -0.362 0.000 1.251 27 c CA -0.778 55.226 56.329 -0.542 0.000 1.593 27 c CB -0.297 41.493 42.510 -1.199 0.000 2.104 27 c HN 1.102 nan 8.230 nan 0.000 0.476 28 Y N 0.352 120.616 120.300 -0.060 0.000 3.233 28 Y HA -0.215 4.339 4.550 0.007 0.000 0.201 28 Y C 1.101 177.000 175.900 -0.003 0.000 1.486 28 Y CA 0.451 58.529 58.100 -0.038 0.000 1.326 28 Y CB -1.388 37.057 38.460 -0.026 0.000 1.460 28 Y HN 0.913 nan 8.280 nan 0.000 0.512 29 R N -0.358 120.209 120.500 0.111 0.000 3.532 29 R HA -0.192 4.154 4.340 0.010 0.000 0.284 29 R C 1.158 177.490 176.300 0.055 0.000 1.140 29 R CA 1.228 57.373 56.100 0.075 0.000 0.768 29 R CB -1.557 28.793 30.300 0.083 0.000 1.252 29 R HN 1.562 nan 8.270 nan 0.000 0.454 30 G N -0.921 107.891 108.800 0.019 0.000 2.179 30 G HA2 -0.300 3.666 3.960 0.010 0.000 0.260 30 G HA3 -0.300 3.666 3.960 0.010 0.000 0.260 30 G C 0.482 175.388 174.900 0.009 0.000 0.977 30 G CA 0.434 45.534 45.100 0.001 0.000 0.641 30 G HN 0.494 nan 8.290 nan 0.000 0.533 31 E N -0.170 120.056 120.200 0.043 0.000 2.318 31 E HA 0.395 4.751 4.350 0.010 0.000 0.193 31 E C 1.433 178.030 176.600 -0.006 0.000 0.998 31 E CA 0.996 57.455 56.400 0.098 0.000 0.859 31 E CB 0.441 30.297 29.700 0.261 0.000 0.812 31 E HN 0.905 nan 8.360 nan 0.000 0.492 32 A N 1.054 123.742 122.820 -0.221 0.000 2.350 32 A HA 0.569 4.895 4.320 0.010 0.000 0.318 32 A C -0.453 176.972 177.584 -0.266 0.000 1.132 32 A CA -0.585 51.195 52.037 -0.429 0.000 0.811 32 A CB 1.410 19.895 19.000 -0.858 0.000 1.313 32 A HN -0.133 nan 8.150 nan 0.000 0.454 33 K N -0.236 120.037 120.400 -0.212 0.000 2.110 33 K HA 0.438 4.763 4.320 0.010 0.000 0.263 33 K C -0.887 175.612 176.600 -0.169 0.000 0.975 33 K CA -0.339 55.860 56.287 -0.148 0.000 0.895 33 K CB 1.654 34.103 32.500 -0.084 0.000 1.060 33 K HN 0.618 nan 8.250 nan 0.000 0.448 34 c N 4.115 122.629 118.600 -0.143 0.000 2.246 34 c HA 0.434 5.010 4.570 0.010 0.000 0.329 34 c C -0.144 173.901 174.090 -0.076 0.000 1.221 34 c CA -0.549 55.705 56.329 -0.125 0.000 1.697 34 c CB -1.460 40.974 42.510 -0.126 0.000 2.312 34 c HN 0.746 nan 8.230 nan 0.000 0.509 35 c N 6.115 124.681 118.600 -0.057 0.000 2.411 35 c HA 0.813 5.389 4.570 0.010 0.000 0.330 35 c C 0.059 174.138 174.090 -0.018 0.000 1.224 35 c CA -0.488 55.824 56.329 -0.029 0.000 1.770 35 c CB 0.782 43.282 42.510 -0.016 0.000 2.297 35 c HN 0.994 nan 8.230 nan 0.000 0.507 36 K N 0.000 120.396 120.400 -0.006 0.000 2.780 36 K HA 0.000 4.326 4.320 0.010 0.000 0.191 36 K CA 0.000 56.288 56.287 0.001 0.000 0.838 36 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 36 K HN 0.000 nan 8.250 nan 0.000 0.543