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 2xtt_1_A DATA FIRST_RESID 2 DATA SEQUENCE QEcEPGQTKK QDcNTcRcGS DGVWAcTRMG cPPHA 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 2 Q HA 0.000 4.295 4.340 -0.074 0.000 0.214 2 Q C 0.000 175.959 176.000 -0.068 0.000 1.003 2 Q CA 0.000 55.760 55.803 -0.072 0.000 1.022 2 Q CB 0.000 28.683 28.738 -0.092 0.000 1.108 3 E N -1.360 118.782 120.200 -0.095 0.000 2.474 3 E HA 0.157 4.507 4.350 0.001 0.000 0.194 3 E C -0.479 176.030 176.600 -0.151 0.000 1.041 3 E CA 0.376 56.745 56.400 -0.051 0.000 0.874 3 E CB 1.270 30.988 29.700 0.029 0.000 0.914 3 E HN 0.307 8.594 8.360 -0.122 0.000 0.498 4 c N -3.714 114.691 118.600 -0.325 0.000 3.321 4 c HA 0.368 4.788 4.570 -0.250 0.000 0.329 4 c C -2.267 171.621 174.090 -0.338 0.000 1.394 4 c CA -2.068 53.987 56.329 -0.457 0.000 1.291 4 c CB 2.887 44.614 42.510 -1.304 0.000 1.606 4 c HN -0.733 7.282 8.230 -0.288 0.043 0.463 5 E N 0.311 120.347 120.200 -0.273 0.000 2.200 5 E HA 0.412 4.668 4.350 -0.157 0.000 0.283 5 E C -2.285 174.187 176.600 -0.213 0.000 1.015 5 E CA -3.214 53.079 56.400 -0.179 0.000 0.819 5 E CB 1.612 31.255 29.700 -0.096 0.000 1.081 5 E HN -0.095 8.348 8.360 -0.262 -0.240 0.397 6 P HA -0.475 4.103 4.420 -0.184 -0.268 0.261 6 P C -0.052 177.186 177.300 -0.104 0.000 1.173 6 P CA 1.328 64.340 63.100 -0.147 0.000 0.760 6 P CB -0.208 31.433 31.700 -0.098 0.000 0.783 7 G N 4.342 113.087 108.800 -0.091 0.000 2.213 7 G HA2 -0.423 3.521 3.960 -0.026 0.000 0.236 7 G HA3 -0.423 3.526 3.960 -0.018 0.000 0.236 7 G C 0.001 174.901 174.900 -0.000 0.000 0.991 7 G CA -0.365 44.715 45.100 -0.033 0.000 0.629 7 G HN 0.300 8.521 8.290 -0.115 0.000 0.517 8 Q N 0.228 120.011 119.800 -0.030 0.000 2.492 8 Q HA 0.065 4.460 4.340 0.092 0.000 0.238 8 Q C -1.293 174.862 176.000 0.259 0.000 1.045 8 Q CA 0.858 56.712 55.803 0.083 0.000 0.934 8 Q CB 0.935 29.730 28.738 0.095 0.000 1.276 8 Q HN -0.366 7.762 8.270 -0.104 0.080 0.521 9 T N -4.872 109.888 114.554 0.343 0.000 2.906 9 T HA 0.728 5.532 4.350 0.509 -0.148 0.295 9 T C -1.074 173.751 174.700 0.210 0.000 1.075 9 T CA -2.445 59.860 62.100 0.342 0.000 1.005 9 T CB 2.533 71.495 68.868 0.156 0.000 1.136 9 T HN -0.041 8.358 8.240 0.266 0.000 0.498 10 K N -1.436 118.905 120.400 -0.097 0.000 2.571 10 K HA 0.379 4.624 4.320 -0.125 0.000 0.289 10 K C -2.355 174.090 176.600 -0.258 0.000 1.028 10 K CA -1.134 54.992 56.287 -0.268 0.000 0.895 10 K CB 3.031 35.196 32.500 -0.558 0.000 1.534 10 K HN 0.164 8.363 8.250 -0.083 0.000 0.421 11 K N 0.012 120.282 120.400 -0.217 0.000 2.164 11 K HA 0.591 4.995 4.320 -0.167 -0.185 0.258 11 K C -0.141 176.329 176.600 -0.216 0.000 0.951 11 K CA -1.040 55.141 56.287 -0.177 0.000 0.844 11 K CB 2.078 34.515 32.500 -0.105 0.000 1.099 11 K HN 0.113 8.249 8.250 -0.191 0.000 0.435 12 Q N 4.975 124.662 119.800 -0.189 0.000 2.381 12 Q HA 0.243 4.487 4.340 -0.159 0.000 0.263 12 Q C -0.731 175.208 176.000 -0.100 0.000 1.030 12 Q CA -0.898 54.811 55.803 -0.157 0.000 0.772 12 Q CB 1.483 30.120 28.738 -0.168 0.000 1.232 12 Q HN 0.348 8.515 8.270 -0.172 0.000 0.476 13 D N 4.720 125.070 120.400 -0.084 0.000 3.845 13 D HA -0.383 4.225 4.640 -0.054 0.000 0.144 13 D C 0.064 176.331 176.300 -0.055 0.000 0.889 13 D CA 2.441 56.406 54.000 -0.058 0.000 1.096 13 D CB -0.969 39.803 40.800 -0.047 0.000 0.515 13 D HN 0.612 8.928 8.370 -0.090 0.000 0.525 14 c N -0.131 118.442 118.600 -0.045 0.000 2.697 14 c HA 0.203 4.750 4.570 -0.038 0.000 0.267 14 c C 0.409 174.476 174.090 -0.039 0.000 1.278 14 c CA -1.443 54.863 56.329 -0.038 0.000 1.708 14 c CB 0.054 42.547 42.510 -0.027 0.000 1.860 14 c HN -0.090 8.115 8.230 -0.041 0.000 0.589 15 N N 2.543 121.214 118.700 -0.049 0.000 2.479 15 N HA 0.240 4.960 4.740 -0.033 0.000 0.285 15 N C -0.345 175.128 175.510 -0.062 0.000 1.075 15 N CA 0.060 53.083 53.050 -0.046 0.000 0.967 15 N CB 2.066 40.527 38.487 -0.044 0.000 1.137 15 N HN -0.424 7.874 8.380 -0.055 0.049 0.472 16 T N -0.333 114.196 114.554 -0.042 0.000 2.910 16 T HA 0.333 4.765 4.350 -0.063 -0.119 0.293 16 T C -1.055 173.626 174.700 -0.031 0.000 1.015 16 T CA -0.456 61.620 62.100 -0.040 0.000 1.094 16 T CB 0.525 69.386 68.868 -0.012 0.000 0.968 16 T HN -0.161 8.063 8.240 -0.028 0.000 0.521 17 c N 0.934 119.509 118.600 -0.041 0.000 2.712 17 c HA 0.991 5.791 4.570 0.069 -0.189 0.308 17 c C -0.848 173.373 174.090 0.219 0.000 1.201 17 c CA -0.973 55.371 56.329 0.025 0.000 1.554 17 c CB 3.392 45.782 42.510 -0.200 0.000 2.117 17 c HN 0.278 8.470 8.230 -0.063 0.000 0.480 18 R N -0.134 120.584 120.500 0.363 0.000 2.686 18 R HA 0.690 5.423 4.340 0.413 -0.146 0.283 18 R C -2.139 174.359 176.300 0.330 0.000 0.978 18 R CA -2.544 53.771 56.100 0.358 0.000 0.897 18 R CB 3.198 33.597 30.300 0.165 0.000 1.192 18 R HN 0.653 9.117 8.270 0.322 0.000 0.457 19 c N 4.628 123.245 118.600 0.029 0.000 2.373 19 c HA 0.492 4.929 4.570 -0.442 -0.132 0.354 19 c C 0.455 174.436 174.090 -0.181 0.000 1.249 19 c CA -1.891 54.205 56.329 -0.388 0.000 1.784 19 c CB -0.622 41.388 42.510 -0.832 0.000 2.408 19 c HN 0.290 8.566 8.230 0.076 0.000 0.542 20 G N 5.110 113.828 108.800 -0.136 0.000 2.621 20 G HA2 0.060 4.068 3.960 -0.057 0.000 0.271 20 G HA3 0.060 3.987 3.960 -0.054 0.000 0.271 20 G C -0.211 174.627 174.900 -0.104 0.000 1.236 20 G CA -0.650 44.401 45.100 -0.081 0.000 0.958 20 G HN 0.622 8.828 8.290 -0.141 0.000 0.512 21 S N -1.003 114.656 115.700 -0.068 0.000 2.507 21 S HA -0.158 4.267 4.470 -0.075 0.000 0.235 21 S C 0.046 174.606 174.600 -0.067 0.000 0.988 21 S CA 2.538 60.700 58.200 -0.064 0.000 0.944 21 S CB -0.535 62.640 63.200 -0.043 0.000 0.762 21 S HN 0.269 8.549 8.310 -0.051 0.000 0.526 22 D N -0.501 119.859 120.400 -0.067 0.000 2.349 22 D HA -0.042 4.566 4.640 -0.053 0.000 0.224 22 D C 0.974 177.220 176.300 -0.090 0.000 1.029 22 D CA -0.507 53.455 54.000 -0.062 0.000 0.879 22 D CB -1.386 39.387 40.800 -0.045 0.000 0.906 22 D HN -0.523 7.761 8.370 -0.063 0.048 0.528 23 G N -0.091 108.627 108.800 -0.136 0.000 2.147 23 G HA2 -0.400 3.470 3.960 -0.150 0.000 0.244 23 G HA3 -0.400 3.555 3.960 -0.240 -0.139 0.244 23 G C -1.572 173.192 174.900 -0.227 0.000 1.005 23 G CA 0.638 45.624 45.100 -0.190 0.000 0.713 23 G HN 0.040 8.064 8.290 -0.139 0.182 0.515 24 V N -1.695 118.098 119.914 -0.202 0.000 2.604 24 V HA 0.223 4.376 4.120 -0.151 -0.124 0.305 24 V C -0.623 175.389 176.094 -0.135 0.000 1.043 24 V CA -2.260 59.955 62.300 -0.141 0.000 0.888 24 V CB 1.770 33.570 31.823 -0.038 0.000 0.995 24 V HN -0.828 7.412 8.190 -0.175 -0.155 0.429 25 W N 6.252 127.552 121.300 -0.000 0.000 2.170 25 W HA -0.136 4.663 4.660 -0.000 -0.139 0.336 25 W C -0.309 176.210 176.519 -0.000 0.000 1.283 25 W CA -0.067 57.278 57.345 -0.000 0.000 1.224 25 W CB 1.108 30.568 29.460 -0.000 0.000 1.132 25 W HN 0.449 9.031 8.180 0.059 -0.367 0.571 26 A N 1.947 124.962 122.820 0.325 0.000 2.422 26 A HA 0.360 4.772 4.320 0.153 0.000 0.302 26 A C -2.769 174.906 177.584 0.151 0.000 1.041 26 A CA -1.248 50.896 52.037 0.178 0.000 0.708 26 A CB 2.677 21.744 19.000 0.112 0.000 1.257 26 A HN 0.519 8.912 8.150 0.406 0.000 0.414 27 c N 1.981 120.631 118.600 0.083 0.000 2.889 27 c HA 0.990 5.760 4.570 0.037 -0.178 0.307 27 c C 0.540 174.644 174.090 0.023 0.000 1.251 27 c CA -1.877 54.473 56.329 0.034 0.000 1.593 27 c CB 4.026 46.529 42.510 -0.011 0.000 2.104 27 c HN 0.238 8.513 8.230 0.075 0.000 0.476 28 T N 0.059 114.619 114.554 0.010 0.000 2.748 28 T HA -0.027 4.330 4.350 0.011 0.000 0.304 28 T C -0.331 174.368 174.700 -0.001 0.000 1.041 28 T CA -0.063 62.040 62.100 0.006 0.000 1.033 28 T CB 1.073 69.942 68.868 0.002 0.000 0.995 28 T HN 0.135 8.378 8.240 0.005 0.000 0.536 29 R N -0.111 120.389 120.500 -0.000 0.000 2.767 29 R HA 0.235 4.572 4.340 -0.004 0.000 0.377 29 R C -0.975 175.322 176.300 -0.005 0.000 1.151 29 R CA -0.638 55.461 56.100 -0.002 0.000 1.046 29 R CB -0.015 30.287 30.300 0.002 0.000 1.404 29 R HN 0.408 8.679 8.270 0.001 0.000 0.580 30 M N -0.337 119.259 119.600 -0.008 0.000 2.227 30 M HA 0.128 4.604 4.480 -0.006 0.000 0.316 30 M C -0.495 175.798 176.300 -0.011 0.000 1.144 30 M CA 0.605 55.900 55.300 -0.009 0.000 1.121 30 M CB 1.135 33.730 32.600 -0.009 0.000 1.440 30 M HN -0.556 8.009 8.290 -0.009 -0.280 0.473 31 G N -1.278 107.516 108.800 -0.010 0.000 2.537 31 G HA2 0.057 4.012 3.960 -0.009 0.000 0.273 31 G HA3 0.057 4.010 3.960 -0.012 0.000 0.273 31 G C -1.380 173.512 174.900 -0.013 0.000 1.189 31 G CA -0.777 44.317 45.100 -0.011 0.000 0.881 31 G HN 0.057 8.342 8.290 -0.008 0.000 0.535 32 c N 0.629 119.220 118.600 -0.014 0.000 2.971 32 c HA 0.311 4.872 4.570 -0.015 0.000 0.310 32 c C -1.964 172.117 174.090 -0.014 0.000 1.285 32 c CA -2.582 53.737 56.329 -0.016 0.000 1.593 32 c CB 1.662 44.160 42.510 -0.021 0.000 2.076 32 c HN 0.230 8.452 8.230 -0.014 0.000 0.472 33 P HA 0.078 4.492 4.420 -0.010 0.000 0.267 33 P C -2.435 174.858 177.300 -0.012 0.000 1.200 33 P CA -0.777 62.316 63.100 -0.012 0.000 0.772 33 P CB -0.261 31.432 31.700 -0.012 0.000 0.855 34 P HA -0.121 4.293 4.420 -0.010 0.000 0.266 34 P C -0.598 176.696 177.300 -0.011 0.000 1.193 34 P CA 0.398 63.492 63.100 -0.010 0.000 0.770 34 P CB 0.842 32.537 31.700 -0.008 0.000 0.836 35 H N 0.189 119.252 119.070 -0.011 0.000 2.671 35 H HA -0.055 4.494 4.556 -0.013 0.000 0.372 35 H C 0.494 175.816 175.328 -0.010 0.000 1.227 35 H CA -0.689 55.352 56.048 -0.012 0.000 1.426 35 H CB 0.553 30.307 29.762 -0.012 0.000 1.480 35 H HN -0.077 8.197 8.280 -0.011 0.000 0.611 36 A N 0.000 122.814 122.820 -0.009 0.000 0.000 36 A HA 0.000 4.316 4.320 -0.007 0.000 0.000 36 A CA 0.000 52.032 52.037 -0.008 0.000 0.000 36 A CB 0.000 18.995 19.000 -0.008 0.000 0.000 36 A HN 0.000 8.144 8.150 -0.010 0.000 0.000