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 3pcq_1_I DATA FIRST_RESID 1 DATA SEQUENCE MMGSYAASFL PWIFIPVVCW LMPTVVMGLL FLYIEGEA 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 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 1 M C 0.000 176.337 176.300 0.062 0.000 1.140 1 M CA 0.000 55.336 55.300 0.060 0.000 0.988 1 M CB 0.000 32.638 32.600 0.063 0.000 1.302 2 M N 1.961 121.586 119.600 0.042 0.000 2.252 2 M HA 0.313 4.793 4.480 0.000 0.000 0.348 2 M C 0.950 177.181 176.300 -0.117 0.000 1.334 2 M CA 0.558 55.852 55.300 -0.011 0.000 1.071 2 M CB -0.212 32.393 32.600 0.008 0.000 1.763 2 M HN 0.368 8.658 8.290 -0.000 0.000 0.452 3 G N 1.444 110.024 108.800 -0.366 0.000 2.613 3 G HA2 0.441 4.401 3.960 0.000 0.000 0.303 3 G HA3 0.441 4.401 3.960 0.000 0.000 0.303 3 G C 0.480 175.075 174.900 -0.508 0.000 1.312 3 G CA -0.331 44.438 45.100 -0.550 0.000 1.036 3 G HN 0.756 9.046 8.290 -0.000 0.000 0.513 4 S N -1.654 113.845 115.700 -0.334 0.000 2.524 4 S HA 0.152 4.622 4.470 0.000 0.000 0.215 4 S C 0.505 175.039 174.600 -0.110 0.000 0.986 4 S CA -0.422 57.681 58.200 -0.161 0.000 0.911 4 S CB -0.518 62.656 63.200 -0.044 0.000 0.805 4 S HN 0.606 8.916 8.310 -0.000 0.000 0.501 5 Y N 1.732 122.038 120.300 0.009 0.000 2.511 5 Y HA 0.631 5.181 4.550 0.000 0.000 0.347 5 Y C 0.742 176.643 175.900 0.001 0.000 1.257 5 Y CA -1.424 56.675 58.100 -0.000 0.000 1.469 5 Y CB -0.270 38.183 38.460 -0.012 0.000 1.353 5 Y HN 0.187 8.467 8.280 -0.000 0.000 0.617 6 A N 2.089 125.018 122.820 0.182 0.000 2.555 6 A HA 0.378 4.698 4.320 0.000 0.000 0.233 6 A C 1.178 178.829 177.584 0.112 0.000 1.060 6 A CA 0.088 52.191 52.037 0.110 0.000 0.759 6 A CB -1.304 17.747 19.000 0.085 0.000 0.995 6 A HN 2.229 10.379 8.150 -0.000 0.000 0.506 7 A N 1.625 124.489 122.820 0.074 0.000 2.560 7 A HA -0.102 4.218 4.320 0.000 0.000 0.299 7 A C 1.479 178.951 177.584 -0.187 0.000 1.484 7 A CA 1.239 53.249 52.037 -0.044 0.000 0.749 7 A CB -2.238 16.676 19.000 -0.143 0.000 1.072 7 A HN 2.312 10.461 8.150 -0.000 0.000 0.426 8 S N -0.755 114.909 115.700 -0.060 0.000 2.547 8 S HA 0.005 4.475 4.470 0.000 0.000 0.235 8 S C 1.218 175.803 174.600 -0.025 0.000 0.980 8 S CA 1.218 59.334 58.200 -0.140 0.000 0.941 8 S CB -0.846 62.081 63.200 -0.455 0.000 0.763 8 S HN 1.695 10.005 8.310 -0.000 0.000 0.532 9 F N -0.187 119.790 119.950 0.045 0.000 2.710 9 F HA 0.389 4.916 4.527 0.000 0.000 0.298 9 F C 1.516 177.399 175.800 0.140 0.000 1.137 9 F CA -0.459 57.563 58.000 0.038 0.000 1.444 9 F CB -0.554 38.392 39.000 -0.090 0.000 1.111 9 F HN 0.048 8.348 8.300 -0.000 0.000 0.580 10 L N 1.661 122.500 121.223 -0.641 0.000 2.013 10 L HA -0.072 4.268 4.340 0.000 0.000 0.212 10 L C -0.300 176.669 176.870 0.166 0.000 1.073 10 L CA 1.901 56.606 54.840 -0.225 0.000 0.753 10 L CB -2.476 39.496 42.059 -0.145 0.000 0.890 10 L HN 0.079 8.309 8.230 -0.000 0.000 0.432 11 P HA -0.210 4.210 4.420 -0.000 0.000 0.218 11 P C 1.535 178.951 177.300 0.193 0.000 1.148 11 P CA 1.143 64.362 63.100 0.198 0.000 0.822 11 P CB -0.213 31.599 31.700 0.187 0.000 0.784 12 W N -0.196 121.124 121.300 0.034 0.000 2.321 12 W HA -0.186 4.474 4.660 -0.000 0.000 0.306 12 W C 2.057 178.553 176.519 -0.039 0.000 1.217 12 W CA 1.411 58.765 57.345 0.016 0.000 1.257 12 W CB -0.395 29.108 29.460 0.071 0.000 1.145 12 W HN -0.117 8.063 8.180 -0.000 0.000 0.509 13 I N -1.865 118.929 120.570 0.372 0.000 2.810 13 I HA -0.103 4.067 4.170 0.000 0.000 0.262 13 I C 1.844 177.903 176.117 -0.097 0.000 1.131 13 I CA 0.527 61.917 61.300 0.151 0.000 1.453 13 I CB -0.357 37.701 38.000 0.096 0.000 1.161 13 I HN -0.192 8.018 8.210 -0.000 0.000 0.444 14 F N 0.877 120.841 119.950 0.022 0.000 2.269 14 F HA -0.172 4.355 4.527 0.000 0.000 0.301 14 F C 2.104 177.829 175.800 -0.125 0.000 1.082 14 F CA 1.228 59.202 58.000 -0.043 0.000 1.360 14 F CB -0.437 38.539 39.000 -0.040 0.000 1.041 14 F HN 0.069 8.369 8.300 -0.000 0.000 0.512 15 I N 0.018 120.575 120.570 -0.021 0.000 2.286 15 I HA -0.130 4.040 4.170 0.000 0.000 0.245 15 I C -0.618 175.231 176.117 -0.447 0.000 1.104 15 I CA 1.263 62.447 61.300 -0.193 0.000 1.397 15 I CB -1.569 36.297 38.000 -0.225 0.000 1.072 15 I HN -0.075 8.135 8.210 -0.000 0.000 0.417 16 P HA -0.078 4.342 4.420 -0.000 0.000 0.217 16 P C 2.118 179.219 177.300 -0.332 0.000 1.151 16 P CA 1.045 63.604 63.100 -0.901 0.000 0.828 16 P CB 0.145 31.440 31.700 -0.674 0.000 0.788 17 V N -0.570 119.257 119.914 -0.145 0.000 2.307 17 V HA -0.170 3.950 4.120 0.000 0.000 0.245 17 V C 2.348 178.461 176.094 0.031 0.000 1.045 17 V CA 1.736 64.032 62.300 -0.006 0.000 1.024 17 V CB -1.050 30.785 31.823 0.021 0.000 0.651 17 V HN -0.038 8.152 8.190 -0.000 0.000 0.449 18 V N -1.439 118.487 119.914 0.020 0.000 2.719 18 V HA -0.184 3.936 4.120 0.000 0.000 0.252 18 V C 2.184 178.274 176.094 -0.006 0.000 1.065 18 V CA 1.906 64.220 62.300 0.024 0.000 1.086 18 V CB -0.195 31.638 31.823 0.018 0.000 0.700 18 V HN 0.652 8.842 8.190 -0.000 0.000 0.467 19 C N -1.981 117.264 119.300 -0.091 0.000 2.674 19 C HA 0.112 4.572 4.460 0.000 0.000 0.276 19 C C 2.054 177.174 174.990 0.217 0.000 1.300 19 C CA -0.554 58.446 59.018 -0.030 0.000 1.732 19 C CB -0.565 27.064 27.740 -0.185 0.000 2.076 19 C HN 0.719 8.949 8.230 -0.000 0.000 0.548 20 W N -0.518 120.786 121.300 0.008 0.000 3.330 20 W HA 0.353 5.013 4.660 0.000 0.000 0.243 20 W C 1.949 178.473 176.519 0.007 0.000 0.954 20 W CA -0.269 57.076 57.345 -0.000 0.000 2.074 20 W CB -1.717 27.735 29.460 -0.012 0.000 1.096 20 W HN 0.022 8.202 8.180 -0.000 0.000 0.643 21 L N 1.110 122.494 121.223 0.269 0.000 1.976 21 L HA -0.166 4.174 4.340 0.000 0.000 0.209 21 L C 2.498 179.436 176.870 0.114 0.000 1.071 21 L CA 2.130 57.066 54.840 0.161 0.000 0.746 21 L CB -1.239 40.897 42.059 0.128 0.000 0.890 21 L HN -0.133 8.097 8.230 -0.000 0.000 0.432 22 M N 0.278 119.938 119.600 0.100 0.000 2.080 22 M HA -0.104 4.376 4.480 0.000 0.000 0.260 22 M C -0.633 175.713 176.300 0.076 0.000 1.068 22 M CA 2.259 57.606 55.300 0.079 0.000 1.109 22 M CB -1.904 30.739 32.600 0.071 0.000 1.342 22 M HN 0.191 8.481 8.290 -0.000 0.000 0.405 23 P HA -0.047 4.373 4.420 -0.000 0.000 0.223 23 P C 1.283 178.626 177.300 0.071 0.000 1.151 23 P CA 1.314 64.460 63.100 0.077 0.000 0.787 23 P CB -0.358 31.393 31.700 0.085 0.000 0.788 24 T N -0.292 114.308 114.554 0.078 0.000 2.896 24 T HA -0.016 4.334 4.350 0.000 0.000 0.263 24 T C 1.935 176.669 174.700 0.056 0.000 1.050 24 T CA 0.782 62.915 62.100 0.055 0.000 1.140 24 T CB -0.583 68.317 68.868 0.053 0.000 0.877 24 T HN -0.123 8.117 8.240 -0.000 0.000 0.457 25 V N 1.927 121.880 119.914 0.064 0.000 2.323 25 V HA -0.109 4.011 4.120 0.000 0.000 0.244 25 V C 2.770 178.903 176.094 0.065 0.000 1.041 25 V CA 1.761 64.098 62.300 0.062 0.000 1.025 25 V CB -0.573 31.285 31.823 0.059 0.000 0.656 25 V HN 0.517 8.707 8.190 -0.000 0.000 0.451 26 V N -2.177 117.774 119.914 0.062 0.000 2.719 26 V HA -0.165 3.955 4.120 0.000 0.000 0.252 26 V C 2.078 178.221 176.094 0.081 0.000 1.065 26 V CA 1.796 64.133 62.300 0.062 0.000 1.086 26 V CB -0.487 31.364 31.823 0.048 0.000 0.700 26 V HN 0.450 8.640 8.190 -0.000 0.000 0.467 27 M N 1.047 120.695 119.600 0.079 0.000 2.200 27 M HA 0.082 4.562 4.480 0.000 0.000 0.265 27 M C 2.338 178.721 176.300 0.137 0.000 1.066 27 M CA 1.865 57.221 55.300 0.093 0.000 1.127 27 M CB -0.865 31.768 32.600 0.055 0.000 1.379 27 M HN 0.547 8.837 8.290 -0.000 0.000 0.420 28 G N 0.724 109.590 108.800 0.110 0.000 2.446 28 G HA2 -0.179 3.781 3.960 0.000 0.000 0.217 28 G HA3 -0.179 3.781 3.960 0.000 0.000 0.217 28 G C 1.498 176.517 174.900 0.199 0.000 1.168 28 G CA 0.613 45.800 45.100 0.146 0.000 0.771 28 G HN 0.320 8.610 8.290 -0.000 0.000 0.551 29 L N -0.221 121.086 121.223 0.140 0.000 2.027 29 L HA 0.034 4.374 4.340 0.000 0.000 0.206 29 L C 2.935 179.903 176.870 0.163 0.000 1.074 29 L CA 0.506 55.421 54.840 0.125 0.000 0.745 29 L CB -0.422 41.680 42.059 0.072 0.000 0.898 29 L HN 0.173 8.403 8.230 -0.000 0.000 0.433 30 L N -1.238 120.086 121.223 0.168 0.000 2.083 30 L HA -0.254 4.086 4.340 0.000 0.000 0.209 30 L C 2.557 179.571 176.870 0.241 0.000 1.083 30 L CA 1.160 56.128 54.840 0.213 0.000 0.752 30 L CB -0.476 41.686 42.059 0.171 0.000 0.899 30 L HN 0.180 8.410 8.230 -0.000 0.000 0.433 31 F N 0.552 120.555 119.950 0.089 0.000 2.134 31 F HA -0.228 4.299 4.527 0.000 0.000 0.299 31 F C 2.132 177.967 175.800 0.059 0.000 1.097 31 F CA 1.549 59.585 58.000 0.060 0.000 1.264 31 F CB -0.211 38.814 39.000 0.041 0.000 1.001 31 F HN -0.118 8.182 8.300 -0.000 0.000 0.479 32 L N -1.154 120.075 121.223 0.010 0.000 2.027 32 L HA -0.229 4.111 4.340 0.000 0.000 0.206 32 L C 2.425 179.254 176.870 -0.067 0.000 1.074 32 L CA 1.629 56.414 54.840 -0.091 0.000 0.745 32 L CB -1.164 40.929 42.059 0.057 0.000 0.898 32 L HN 0.248 8.478 8.230 -0.000 0.000 0.433 33 Y N 1.830 122.085 120.300 -0.075 0.000 2.097 33 Y HA -0.267 4.283 4.550 0.000 0.000 0.282 33 Y C 2.400 178.249 175.900 -0.085 0.000 1.152 33 Y CA 2.008 60.072 58.100 -0.059 0.000 1.136 33 Y CB -0.358 38.090 38.460 -0.020 0.000 0.975 33 Y HN 0.204 8.484 8.280 -0.000 0.000 0.498 34 I N -2.052 118.342 120.570 -0.293 0.000 3.176 34 I HA -0.014 4.156 4.170 0.000 0.000 0.275 34 I C 1.161 177.084 176.117 -0.324 0.000 1.298 34 I CA 1.238 62.313 61.300 -0.375 0.000 1.445 34 I CB -0.250 37.670 38.000 -0.133 0.000 1.075 34 I HN 0.119 8.329 8.210 -0.000 0.000 0.482 35 E N 1.885 121.866 120.200 -0.366 0.000 2.460 35 E HA 0.237 4.587 4.350 0.000 0.000 0.200 35 E C 1.175 177.618 176.600 -0.262 0.000 1.011 35 E CA 0.232 56.413 56.400 -0.365 0.000 0.912 35 E CB 0.544 29.864 29.700 -0.633 0.000 0.953 35 E HN 0.538 8.898 8.360 -0.000 0.000 0.494 36 G N 2.075 110.732 108.800 -0.240 0.000 2.340 36 G HA2 0.040 4.000 3.960 0.000 0.000 0.245 36 G HA3 0.040 4.000 3.960 0.000 0.000 0.245 36 G C 0.371 175.189 174.900 -0.136 0.000 1.294 36 G CA -0.211 44.792 45.100 -0.160 0.000 0.896 36 G HN -0.144 8.146 8.290 -0.000 0.000 0.522 37 E N 0.651 120.794 120.200 -0.095 0.000 2.397 37 E HA 0.507 4.857 4.350 0.000 0.000 0.254 37 E C 1.014 177.578 176.600 -0.059 0.000 1.231 37 E CA 0.799 57.155 56.400 -0.074 0.000 0.954 37 E CB 1.158 30.826 29.700 -0.054 0.000 1.024 37 E HN 1.220 9.580 8.360 -0.000 0.000 0.481 38 A N 0.000 122.791 122.820 -0.048 0.000 0.000 38 A HA 0.000 4.320 4.320 0.000 0.000 0.000 38 A CA 0.000 52.016 52.037 -0.035 0.000 0.000 38 A CB 0.000 18.985 19.000 -0.025 0.000 0.000 38 A HN 0.000 8.150 8.150 -0.000 0.000 0.000