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 2aap_1_A DATA FIRST_RESID 1 DATA SEQUENCE GcGGLMAGcD GKSTFccSGY NcSPTWKWcV YARP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.974 3.960 0.024 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.120 45.100 0.034 0.000 0.502 2 c N 4.583 123.175 118.600 -0.012 0.000 2.293 2 c HA 0.335 4.856 4.570 -0.081 0.000 0.323 2 c C -0.847 173.202 174.090 -0.069 0.000 1.240 2 c CA -0.112 56.190 56.329 -0.044 0.000 1.497 2 c CB -0.412 42.092 42.510 -0.009 0.000 2.171 2 c HN -0.029 8.199 8.230 -0.004 0.000 0.465 3 G N 5.810 114.542 108.800 -0.113 0.000 2.617 3 G HA2 0.213 4.093 3.960 -0.134 0.000 0.306 3 G HA3 0.213 4.108 3.960 -0.108 0.000 0.306 3 G C -2.415 172.319 174.900 -0.276 0.000 1.360 3 G CA -0.309 44.704 45.100 -0.144 0.000 0.983 3 G HN -0.048 8.226 8.290 -0.145 -0.071 0.496 4 G N -0.460 108.065 108.800 -0.457 0.000 2.690 4 G HA2 0.035 3.333 3.960 -1.104 0.000 0.293 4 G HA3 0.035 2.850 3.960 -1.909 0.000 0.293 4 G C -1.840 172.564 174.900 -0.826 0.000 1.399 4 G CA -0.500 43.905 45.100 -1.159 0.000 0.890 4 G HN -0.160 7.927 8.290 -0.339 0.000 0.485 5 L N -0.061 120.673 121.223 -0.814 0.000 3.423 5 L HA -0.426 3.798 4.340 -0.194 0.000 0.671 5 L C -0.458 176.201 176.870 -0.352 0.000 1.083 5 L CA 1.028 55.655 54.840 -0.356 0.000 1.201 5 L CB -0.571 41.330 42.059 -0.264 0.000 1.578 5 L HN 0.241 7.803 8.230 -1.114 0.000 0.839 6 M N -5.180 114.155 119.600 -0.442 0.000 2.576 6 M HA -0.513 3.226 4.480 -1.235 0.000 0.200 6 M C -1.240 174.901 176.300 -0.265 0.000 0.487 6 M CA 1.062 55.962 55.300 -0.668 0.000 0.553 6 M CB -2.371 29.804 32.600 -0.707 0.000 2.042 6 M HN -0.019 8.046 8.290 -0.374 0.000 0.758 7 A N -1.496 121.236 122.820 -0.147 0.000 2.340 7 A HA 0.179 4.447 4.320 -0.085 0.000 0.268 7 A C -0.237 177.389 177.584 0.070 0.000 1.100 7 A CA -0.369 51.627 52.037 -0.068 0.000 0.803 7 A CB 1.612 20.530 19.000 -0.136 0.000 1.043 7 A HN -0.719 7.309 8.150 -0.175 0.018 0.488 8 G N -0.890 107.946 108.800 0.061 0.000 2.299 8 G HA2 -0.100 3.961 3.960 0.168 0.000 0.256 8 G HA3 -0.100 3.903 3.960 0.072 0.000 0.256 8 G C -0.747 174.203 174.900 0.083 0.000 1.259 8 G CA 0.283 45.444 45.100 0.102 0.000 0.943 8 G HN 0.185 8.486 8.290 0.019 0.000 0.479 9 c N 5.977 124.642 118.600 0.108 0.000 2.463 9 c HA 0.082 4.684 4.570 0.053 0.000 0.322 9 c C -0.846 173.273 174.090 0.049 0.000 1.556 9 c CA -0.641 55.730 56.329 0.071 0.000 2.225 9 c CB 1.589 44.152 42.510 0.088 0.000 1.995 9 c HN 0.186 8.505 8.230 0.149 0.000 0.678 10 D N 2.745 123.169 120.400 0.040 0.000 3.357 10 D HA -0.331 4.313 4.640 0.006 0.000 0.238 10 D C -1.637 174.670 176.300 0.011 0.000 1.126 10 D CA 1.346 55.358 54.000 0.019 0.000 0.984 10 D CB -0.587 40.228 40.800 0.026 0.000 0.925 10 D HN -0.140 8.150 8.370 0.048 0.109 0.414 11 G N -0.171 108.627 108.800 -0.003 0.000 2.196 11 G HA2 -0.155 3.799 3.960 -0.010 0.000 0.215 11 G HA3 -0.155 3.812 3.960 0.012 0.000 0.215 11 G C -0.728 174.167 174.900 -0.008 0.000 1.640 11 G CA -0.273 44.826 45.100 -0.002 0.000 0.946 11 G HN -0.153 8.127 8.290 -0.017 0.000 0.710 12 K N 1.556 121.941 120.400 -0.024 0.000 2.442 12 K HA -0.123 4.166 4.320 -0.051 0.000 0.198 12 K C -0.164 176.433 176.600 -0.004 0.000 1.042 12 K CA 2.157 58.423 56.287 -0.034 0.000 0.958 12 K CB -0.046 32.424 32.500 -0.049 0.000 0.766 12 K HN 0.420 8.654 8.250 -0.027 0.000 0.474 13 S N -3.862 111.846 115.700 0.013 0.000 2.559 13 S HA 0.114 4.604 4.470 0.034 0.000 0.226 13 S C -0.171 174.474 174.600 0.074 0.000 1.000 13 S CA -1.114 57.106 58.200 0.034 0.000 0.948 13 S CB 0.204 63.416 63.200 0.020 0.000 0.870 13 S HN -0.446 7.810 8.310 0.009 0.060 0.497 14 T N 5.304 119.903 114.554 0.075 0.000 2.916 14 T HA -0.103 4.315 4.350 0.113 0.000 0.303 14 T C -1.315 173.496 174.700 0.185 0.000 1.025 14 T CA 2.207 64.372 62.100 0.108 0.000 1.142 14 T CB 0.849 69.758 68.868 0.069 0.000 0.947 14 T HN -0.770 7.323 8.240 0.049 0.176 0.544 15 F N 6.081 126.053 119.950 0.036 0.000 2.421 15 F HA 0.133 4.691 4.527 0.051 0.000 0.337 15 F C -0.397 175.444 175.800 0.069 0.000 1.105 15 F CA -0.629 57.401 58.000 0.050 0.000 1.049 15 F CB 1.936 40.960 39.000 0.040 0.000 1.139 15 F HN -0.172 8.300 8.300 0.287 0.000 0.479 16 c N 4.541 122.729 118.600 -0.687 0.000 2.511 16 c HA 0.001 4.435 4.570 -0.273 -0.028 0.308 16 c C -0.199 173.412 174.090 -0.798 0.000 2.522 16 c CA -0.815 55.207 56.329 -0.513 0.000 1.834 16 c CB -0.249 42.151 42.510 -0.183 0.000 1.945 16 c HN 0.086 7.980 8.230 -0.561 0.000 0.472 17 c N 1.385 119.796 118.600 -0.314 0.000 2.863 17 c HA -0.085 4.377 4.570 -0.180 0.000 0.288 17 c C -1.138 172.866 174.090 -0.143 0.000 1.289 17 c CA 1.464 57.695 56.329 -0.164 0.000 1.720 17 c CB 0.313 42.855 42.510 0.054 0.000 2.153 17 c HN 0.267 8.437 8.230 -0.099 0.000 0.497 18 S N -2.761 112.951 115.700 0.020 0.000 2.605 18 S HA -0.040 4.501 4.470 0.118 0.000 0.279 18 S C -0.568 173.935 174.600 -0.161 0.000 1.166 18 S CA -0.436 57.776 58.200 0.019 0.000 0.975 18 S CB 2.453 65.686 63.200 0.055 0.000 1.111 18 S HN -0.471 7.983 8.310 0.240 0.000 0.465 19 G N 0.667 109.402 108.800 -0.110 0.000 2.179 19 G HA2 -0.315 3.590 3.960 -0.092 0.000 0.260 19 G HA3 -0.315 3.427 3.960 -0.363 0.000 0.260 19 G C -1.721 172.983 174.900 -0.328 0.000 0.977 19 G CA 0.328 45.284 45.100 -0.240 0.000 0.641 19 G HN 0.291 8.611 8.290 0.050 0.000 0.533 20 Y N -1.747 118.561 120.300 0.013 0.000 2.519 20 Y HA 0.509 5.208 4.550 0.047 -0.121 0.324 20 Y C -0.920 174.983 175.900 0.006 0.000 1.214 20 Y CA -1.880 56.224 58.100 0.006 0.000 1.260 20 Y CB 2.381 40.815 38.460 -0.044 0.000 1.311 20 Y HN -0.603 7.556 8.280 -0.065 0.082 0.505 21 N N -1.196 117.632 118.700 0.212 0.000 2.425 21 N HA 0.207 5.032 4.740 0.142 0.000 0.289 21 N C -2.304 173.286 175.510 0.133 0.000 1.074 21 N CA -0.356 52.774 53.050 0.134 0.000 0.905 21 N CB 3.891 42.423 38.487 0.076 0.000 1.586 21 N HN 0.727 9.158 8.380 0.269 0.110 0.490 22 c N 7.069 125.733 118.600 0.107 0.000 2.632 22 c HA 0.285 5.091 4.570 0.159 -0.141 0.415 22 c C 0.085 174.186 174.090 0.017 0.000 1.332 22 c CA -1.111 55.275 56.329 0.094 0.000 1.874 22 c CB -0.928 41.622 42.510 0.066 0.000 2.596 22 c HN 0.749 9.044 8.230 0.107 0.000 0.590 23 S N 8.810 124.496 115.700 -0.022 0.000 2.457 23 S HA 0.406 4.725 4.470 -0.252 0.000 0.289 23 S C -0.605 173.789 174.600 -0.343 0.000 1.163 23 S CA -1.287 56.761 58.200 -0.253 0.000 1.078 23 S CB 0.841 63.860 63.200 -0.302 0.000 0.987 23 S HN 0.575 8.925 8.310 0.066 0.000 0.482 24 P HA 0.144 4.443 4.420 -0.203 0.000 0.225 24 P C -0.461 176.617 177.300 -0.370 0.000 1.156 24 P CA 1.479 64.410 63.100 -0.280 0.000 0.787 24 P CB 0.275 31.842 31.700 -0.222 0.000 0.802 25 T N -2.216 111.970 114.554 -0.614 0.000 3.035 25 T HA -0.078 4.035 4.350 -0.395 0.000 0.259 25 T C 0.166 174.502 174.700 -0.607 0.000 1.078 25 T CA 2.749 64.458 62.100 -0.651 0.000 1.132 25 T CB -0.042 68.259 68.868 -0.944 0.000 0.900 25 T HN 0.188 7.929 8.240 -0.772 0.036 0.480 26 W N -1.722 119.198 121.300 -0.632 0.000 3.058 26 W HA 0.229 4.361 4.660 -0.880 0.000 0.306 26 W C -0.147 175.861 176.519 -0.852 0.000 1.188 26 W CA -1.785 54.869 57.345 -1.151 0.000 1.651 26 W CB 0.186 28.152 29.460 -2.489 0.000 1.051 26 W HN -0.657 6.962 8.180 -0.935 0.000 0.592 27 K N -4.269 115.913 120.400 -0.364 0.000 3.160 27 K HA -0.329 3.960 4.320 -0.109 -0.035 0.280 27 K C -1.982 174.647 176.600 0.049 0.000 1.154 27 K CA 1.313 57.524 56.287 -0.127 0.000 0.822 27 K CB -2.458 30.007 32.500 -0.058 0.000 1.239 27 K HN 0.304 8.221 8.250 -0.406 0.089 0.489 28 W N -7.016 114.357 121.300 0.121 0.000 3.040 28 W HA 0.841 5.739 4.660 0.034 -0.218 0.344 28 W C -1.795 174.760 176.519 0.061 0.000 1.201 28 W CA -4.100 53.290 57.345 0.074 0.000 1.119 28 W CB 1.038 30.544 29.460 0.076 0.000 1.478 28 W HN -0.694 7.261 8.180 -0.335 0.023 0.586 29 c N 1.513 120.346 118.600 0.388 0.000 2.273 29 c HA 0.449 5.333 4.570 0.248 -0.165 0.328 29 c C -0.604 173.578 174.090 0.154 0.000 1.275 29 c CA -0.403 56.054 56.329 0.215 0.000 1.704 29 c CB -0.907 41.609 42.510 0.009 0.000 2.326 29 c HN 0.467 8.804 8.230 0.268 0.054 0.517 30 V N 1.332 121.408 119.914 0.269 0.000 3.119 30 V HA 0.625 4.818 4.120 0.122 0.000 0.311 30 V C -1.902 174.422 176.094 0.384 0.000 1.259 30 V CA -3.173 59.278 62.300 0.252 0.000 1.067 30 V CB 2.498 34.505 31.823 0.308 0.000 1.123 30 V HN 0.695 9.066 8.190 0.302 0.000 0.463 31 Y N -2.518 118.011 120.300 0.381 0.000 2.702 31 Y HA -0.026 4.676 4.550 0.254 0.000 0.336 31 Y C -0.848 175.171 175.900 0.197 0.000 1.235 31 Y CA -0.100 58.163 58.100 0.271 0.000 1.492 31 Y CB -0.732 37.826 38.460 0.163 0.000 1.308 31 Y HN -0.045 8.679 8.280 0.740 0.000 0.589 32 A N 5.222 128.075 122.820 0.055 0.000 2.310 32 A HA 0.145 4.406 4.320 -0.099 0.000 0.299 32 A C -0.886 176.729 177.584 0.052 0.000 1.147 32 A CA -0.258 51.768 52.037 -0.018 0.000 0.818 32 A CB 0.826 19.850 19.000 0.041 0.000 1.096 32 A HN 0.089 8.305 8.150 0.110 0.000 0.495 33 R N 2.478 122.984 120.500 0.010 0.000 2.850 33 R HA 0.261 4.682 4.340 0.134 0.000 0.266 33 R C -2.636 173.701 176.300 0.061 0.000 1.782 33 R CA -1.907 54.255 56.100 0.104 0.000 1.310 33 R CB 0.663 31.096 30.300 0.223 0.000 1.337 33 R HN 0.376 8.616 8.270 -0.049 0.000 0.546 34 P HA 0.000 4.434 4.420 0.023 0.000 0.216 34 P CA 0.000 63.120 63.100 0.034 0.000 0.800 34 P CB 0.000 31.717 31.700 0.029 0.000 0.726