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 1sp2_1_A DATA FIRST_RESID 1 DATA SEQUENCE RPFMCTWSYC GKRFTRSDEL QRHKRTHTGE K 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 R HA 0.000 4.152 4.340 -0.313 0.000 0.208 1 R C 0.000 175.826 176.300 -0.789 0.000 0.893 1 R CA 0.000 55.856 56.100 -0.406 0.000 0.921 1 R CB 0.000 30.091 30.300 -0.348 0.000 0.687 2 P HA 0.063 4.313 4.420 -0.283 0.000 0.268 2 P C -0.884 176.070 177.300 -0.577 0.000 1.205 2 P CA -0.220 62.639 63.100 -0.400 0.000 0.771 2 P CB 0.335 31.929 31.700 -0.177 0.000 0.858 3 F N 3.790 123.789 119.950 0.081 0.000 2.453 3 F HA 0.274 4.878 4.527 0.129 0.000 0.358 3 F C -1.685 174.236 175.800 0.202 0.000 1.129 3 F CA -1.009 57.078 58.000 0.145 0.000 1.200 3 F CB 0.004 39.108 39.000 0.174 0.000 1.431 3 F HN 0.439 8.767 8.300 0.046 0.000 0.503 4 M N 1.516 121.283 119.600 0.279 0.000 2.644 4 M HA 0.454 5.204 4.480 0.190 -0.156 0.316 4 M C -1.280 175.214 176.300 0.325 0.000 1.200 4 M CA -1.522 53.916 55.300 0.230 0.000 0.944 4 M CB 4.012 36.672 32.600 0.099 0.000 1.691 4 M HN -0.165 8.242 8.290 0.196 0.000 0.471 5 C N 2.977 122.500 119.300 0.371 0.000 2.463 5 C HA 0.174 4.895 4.460 0.435 0.000 0.380 5 C C 0.203 175.395 174.990 0.337 0.000 1.264 5 C CA -0.175 59.109 59.018 0.443 0.000 2.161 5 C CB 1.295 29.412 27.740 0.629 0.000 2.515 5 C HN 0.248 8.654 8.230 0.293 0.000 0.565 6 T N 9.928 124.680 114.554 0.330 0.000 3.316 6 T HA 0.205 4.658 4.350 0.172 0.000 0.341 6 T C -1.555 173.324 174.700 0.298 0.000 1.397 6 T CA 0.190 62.433 62.100 0.238 0.000 1.085 6 T CB -1.780 67.193 68.868 0.175 0.000 1.160 6 T HN 0.264 8.720 8.240 0.360 0.000 0.694 7 W N 4.150 125.418 121.300 -0.054 0.000 3.137 7 W HA 0.178 4.731 4.660 -0.179 0.000 0.324 7 W C -1.498 174.982 176.519 -0.065 0.000 1.253 7 W CA -0.233 56.991 57.345 -0.202 0.000 1.183 7 W CB 3.787 32.790 29.460 -0.762 0.000 1.424 7 W HN -0.567 7.767 8.180 0.257 0.000 0.566 8 S N 1.256 116.929 115.700 -0.045 0.000 2.562 8 S HA 0.106 4.606 4.470 0.049 0.000 0.275 8 S C -0.604 174.205 174.600 0.350 0.000 1.281 8 S CA 0.585 58.836 58.200 0.085 0.000 1.045 8 S CB 0.654 63.847 63.200 -0.011 0.000 0.962 8 S HN 0.278 8.315 8.310 -0.455 0.000 0.503 9 Y N 0.024 120.409 120.300 0.142 0.000 4.929 9 Y HA -0.392 4.229 4.550 0.119 0.000 0.252 9 Y C -0.964 175.072 175.900 0.227 0.000 0.950 9 Y CA 0.436 58.636 58.100 0.167 0.000 1.935 9 Y CB -1.545 37.023 38.460 0.182 0.000 1.440 9 Y HN 0.304 8.643 8.280 0.097 0.000 0.567 10 C N -0.612 118.951 119.300 0.439 0.000 4.225 10 C HA 0.290 5.020 4.460 0.451 0.000 0.181 10 C C 0.181 175.336 174.990 0.275 0.000 2.211 10 C CA -0.078 59.208 59.018 0.447 0.000 1.241 10 C CB 1.543 29.670 27.740 0.645 0.000 1.739 10 C HN -0.311 8.063 8.230 0.364 0.075 0.611 11 G N 3.422 112.361 108.800 0.231 0.000 2.353 11 G HA2 -0.370 3.649 3.960 0.099 0.000 0.294 11 G HA3 -0.370 3.640 3.960 0.083 0.000 0.294 11 G C -1.323 173.596 174.900 0.031 0.000 1.077 11 G CA 0.456 45.622 45.100 0.110 0.000 1.098 11 G HN 0.195 8.658 8.290 0.289 0.000 0.511 12 K N -0.135 120.258 120.400 -0.011 0.000 2.345 12 K HA 0.241 4.401 4.320 -0.267 0.000 0.255 12 K C -1.207 174.993 176.600 -0.667 0.000 0.934 12 K CA -0.908 55.192 56.287 -0.312 0.000 0.801 12 K CB 2.739 35.058 32.500 -0.303 0.000 1.137 12 K HN -0.429 7.882 8.250 0.103 0.000 0.424 13 R N 2.092 122.141 120.500 -0.751 0.000 2.674 13 R HA 0.574 4.805 4.340 -0.395 -0.128 0.266 13 R C -0.376 175.255 176.300 -1.116 0.000 1.016 13 R CA -0.745 54.969 56.100 -0.643 0.000 1.062 13 R CB 2.050 32.197 30.300 -0.255 0.000 1.142 13 R HN 0.252 8.180 8.270 -0.569 0.000 0.517 14 F N -1.507 118.485 119.950 0.071 0.000 2.664 14 F HA 0.317 4.849 4.527 0.007 0.000 0.317 14 F C -0.561 175.300 175.800 0.101 0.000 1.108 14 F CA -1.079 56.947 58.000 0.043 0.000 0.957 14 F CB 3.505 42.503 39.000 -0.003 0.000 1.365 14 F HN 0.053 8.406 8.300 0.087 0.000 0.475 15 T N 0.348 115.043 114.554 0.234 0.000 3.223 15 T HA 0.113 4.609 4.350 0.243 0.000 0.259 15 T C -0.820 173.875 174.700 -0.008 0.000 1.015 15 T CA -0.214 61.980 62.100 0.156 0.000 0.908 15 T CB -0.134 68.790 68.868 0.093 0.000 1.054 15 T HN 0.263 8.643 8.240 0.234 0.000 0.567 16 R N -0.457 119.911 120.500 -0.219 0.000 4.167 16 R HA 0.037 3.718 4.340 -1.097 0.000 0.253 16 R C -0.741 175.120 176.300 -0.731 0.000 1.057 16 R CA 0.753 56.457 56.100 -0.660 0.000 1.305 16 R CB 1.020 31.139 30.300 -0.303 0.000 1.245 16 R HN -0.711 7.460 8.270 -0.024 0.085 0.550 17 S N 4.762 119.730 115.700 -1.219 0.000 2.441 17 S HA -0.489 3.864 4.470 -0.195 0.000 0.242 17 S C 1.386 175.817 174.600 -0.281 0.000 1.018 17 S CA 3.285 61.212 58.200 -0.455 0.000 0.988 17 S CB 0.164 63.249 63.200 -0.191 0.000 0.778 17 S HN 0.560 7.536 8.310 -2.223 0.000 0.498 18 D N 0.134 120.359 120.400 -0.292 0.000 2.126 18 D HA -0.324 4.447 4.640 -0.150 -0.221 0.190 18 D C 2.095 178.266 176.300 -0.215 0.000 1.001 18 D CA 3.186 57.069 54.000 -0.195 0.000 0.841 18 D CB -0.060 40.640 40.800 -0.166 0.000 0.949 18 D HN -0.020 8.080 8.370 -0.372 0.048 0.446 19 E N -1.337 118.696 120.200 -0.278 0.000 2.153 19 E HA -0.260 3.928 4.350 -0.271 0.000 0.194 19 E C 2.604 178.863 176.600 -0.568 0.000 0.988 19 E CA 2.714 58.880 56.400 -0.391 0.000 0.811 19 E CB -0.022 29.418 29.700 -0.434 0.000 0.746 19 E HN -0.457 7.744 8.360 -0.266 0.000 0.466 20 L N -3.889 117.014 121.223 -0.532 0.000 2.275 20 L HA -0.296 3.707 4.340 -0.561 0.000 0.215 20 L C 1.974 178.768 176.870 -0.127 0.000 1.119 20 L CA 2.234 56.860 54.840 -0.356 0.000 0.790 20 L CB -0.525 41.487 42.059 -0.078 0.000 0.919 20 L HN -0.740 7.104 8.230 -0.419 0.135 0.443 21 Q N -1.096 118.626 119.800 -0.131 0.000 1.994 21 Q HA -0.371 3.946 4.340 -0.038 0.000 0.198 21 Q C 2.268 178.218 176.000 -0.083 0.000 0.976 21 Q CA 3.713 59.471 55.803 -0.075 0.000 0.828 21 Q CB -0.102 28.591 28.738 -0.074 0.000 0.894 21 Q HN -0.329 7.669 8.270 -0.176 0.166 0.432 22 R N -2.433 118.003 120.500 -0.106 0.000 2.280 22 R HA -0.273 4.011 4.340 -0.094 0.000 0.207 22 R C 2.185 178.419 176.300 -0.111 0.000 1.043 22 R CA 2.368 58.408 56.100 -0.101 0.000 1.006 22 R CB -0.020 30.223 30.300 -0.095 0.000 0.885 22 R HN -0.752 7.442 8.270 -0.126 0.000 0.467 23 H N 0.076 119.013 119.070 -0.222 0.000 2.384 23 H HA -0.090 4.340 4.556 -0.210 0.000 0.300 23 H C 2.247 177.474 175.328 -0.167 0.000 1.057 23 H CA 2.839 58.754 56.048 -0.220 0.000 1.370 23 H CB 0.266 29.839 29.762 -0.315 0.000 1.417 23 H HN -0.450 7.609 8.280 -0.083 0.172 0.527 24 K N -0.084 120.241 120.400 -0.126 0.000 2.362 24 K HA -0.218 4.001 4.320 -0.168 0.000 0.200 24 K C 1.524 177.972 176.600 -0.253 0.000 1.046 24 K CA 2.478 58.671 56.287 -0.156 0.000 0.952 24 K CB -0.476 32.020 32.500 -0.007 0.000 0.753 24 K HN -0.303 7.935 8.250 -0.020 0.000 0.466 25 R N -4.960 115.408 120.500 -0.219 0.000 2.240 25 R HA -0.067 4.179 4.340 -0.158 0.000 0.203 25 R C 0.381 176.531 176.300 -0.249 0.000 1.011 25 R CA 1.749 57.736 56.100 -0.188 0.000 1.007 25 R CB 0.126 30.348 30.300 -0.129 0.000 0.911 25 R HN -0.622 7.482 8.270 -0.192 0.051 0.468 26 T N -3.531 110.802 114.554 -0.368 0.000 3.107 26 T HA 0.060 4.244 4.350 -0.277 0.000 0.249 26 T C 0.366 174.745 174.700 -0.536 0.000 1.096 26 T CA 0.906 62.766 62.100 -0.401 0.000 1.012 26 T CB -0.133 68.480 68.868 -0.426 0.000 0.977 26 T HN -0.513 7.299 8.240 -0.430 0.170 0.527 27 H N 0.894 119.597 119.070 -0.612 0.000 2.486 27 H HA 0.159 4.306 4.556 -0.682 0.000 0.287 27 H C 0.541 175.517 175.328 -0.588 0.000 1.010 27 H CA 1.796 57.327 56.048 -0.862 0.000 1.324 27 H CB 1.560 30.284 29.762 -1.730 0.000 1.446 27 H HN -0.665 7.123 8.280 -0.517 0.182 0.537 28 T N 1.392 115.765 114.554 -0.301 0.000 3.514 28 T HA 0.237 4.594 4.350 0.011 0.000 0.259 28 T C -0.616 174.046 174.700 -0.064 0.000 1.466 28 T CA -0.696 61.358 62.100 -0.077 0.000 1.562 28 T CB 0.134 69.019 68.868 0.028 0.000 0.924 28 T HN -0.519 7.517 8.240 -0.340 0.000 0.678 29 G N 1.089 109.840 108.800 -0.080 0.000 3.086 29 G HA2 0.029 3.951 3.960 -0.064 0.000 0.159 29 G HA3 0.029 3.941 3.960 -0.080 0.000 0.159 29 G C -1.257 173.625 174.900 -0.030 0.000 1.654 29 G CA -0.462 44.599 45.100 -0.065 0.000 1.078 29 G HN -0.419 7.812 8.290 -0.098 0.000 0.558 30 E N -0.279 119.904 120.200 -0.029 0.000 2.596 30 E HA -0.166 4.174 4.350 -0.017 0.000 0.154 30 E C -1.016 175.581 176.600 -0.006 0.000 1.849 30 E CA 0.603 56.995 56.400 -0.014 0.000 0.629 30 E CB -0.949 28.748 29.700 -0.004 0.000 1.066 30 E HN -0.063 8.273 8.360 -0.040 0.000 0.334 31 K N 0.000 120.395 120.400 -0.009 0.000 2.780 31 K HA 0.000 4.322 4.320 0.003 0.000 0.191 31 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 31 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 31 K HN 0.000 8.241 8.250 -0.014 0.000 0.543