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 1qgm_1_A DATA FIRST_RESID 1 DATA SEQUENCE VIHcDAATIc PDGTTcSLSP YGVWYcSPFS 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 V HA 0.000 4.108 4.120 -0.021 0.000 0.244 1 V C 0.000 176.078 176.094 -0.027 0.000 1.182 1 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 1 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 2 I N 2.727 123.250 120.570 -0.078 0.000 2.970 2 I HA 0.175 4.354 4.170 0.015 0.000 0.310 2 I C -1.210 174.779 176.117 -0.214 0.000 1.010 2 I CA -0.256 61.008 61.300 -0.061 0.000 1.228 2 I CB 2.065 40.044 38.000 -0.036 0.000 1.433 2 I HN 0.241 8.306 8.210 -0.079 0.098 0.573 3 H N -0.439 118.592 119.070 -0.064 0.000 2.985 3 H HA 0.411 4.899 4.556 -0.115 0.000 0.360 3 H C -0.699 174.542 175.328 -0.145 0.000 1.221 3 H CA -0.446 55.540 56.048 -0.104 0.000 1.121 3 H CB 3.269 32.980 29.762 -0.085 0.000 1.854 3 H HN 0.145 8.458 8.280 0.056 0.000 0.551 4 c N -0.132 118.425 118.600 -0.072 0.000 4.905 4 c HA 0.274 4.774 4.570 -0.117 0.000 0.494 4 c C -0.493 173.432 174.090 -0.275 0.000 1.056 4 c CA 0.147 56.364 56.329 -0.186 0.000 2.487 4 c CB 1.177 43.521 42.510 -0.276 0.000 3.224 4 c HN 0.508 8.711 8.230 -0.044 0.000 0.410 5 D N 2.922 123.087 120.400 -0.392 0.000 2.454 5 D HA -0.027 4.385 4.640 -0.380 0.000 0.247 5 D C 0.489 176.679 176.300 -0.184 0.000 1.143 5 D CA 1.459 55.207 54.000 -0.420 0.000 0.972 5 D CB 1.045 41.361 40.800 -0.807 0.000 1.070 5 D HN 0.150 8.288 8.370 -0.386 0.000 0.433 6 A N -2.928 119.821 122.820 -0.118 0.000 2.166 6 A HA -0.069 4.205 4.320 -0.077 0.000 0.178 6 A C -0.673 176.909 177.584 -0.004 0.000 2.314 6 A CA 0.592 52.596 52.037 -0.057 0.000 1.535 6 A CB -0.177 18.789 19.000 -0.056 0.000 1.347 6 A HN 0.042 8.107 8.150 -0.142 0.000 0.351 7 A N -1.166 121.658 122.820 0.008 0.000 2.042 7 A HA 0.478 4.832 4.320 0.057 0.000 0.207 7 A C 0.255 177.885 177.584 0.076 0.000 1.598 7 A CA 1.393 53.462 52.037 0.052 0.000 0.818 7 A CB -0.003 19.028 19.000 0.052 0.000 1.169 7 A HN 0.084 8.208 8.150 -0.043 0.000 0.548 8 T N 1.334 115.907 114.554 0.031 0.000 2.906 8 T HA -0.218 4.168 4.350 0.061 0.000 0.320 8 T C -1.482 173.177 174.700 -0.068 0.000 1.088 8 T CA 1.785 63.899 62.100 0.024 0.000 1.120 8 T CB 0.269 69.168 68.868 0.053 0.000 1.000 8 T HN -0.296 7.948 8.240 0.006 0.000 0.550 9 I N -0.847 119.658 120.570 -0.108 0.000 3.133 9 I HA 0.264 3.984 4.170 -0.750 0.000 0.311 9 I C -1.710 174.268 176.117 -0.232 0.000 1.072 9 I CA -1.695 59.399 61.300 -0.343 0.000 1.015 9 I CB 4.279 42.157 38.000 -0.204 0.000 1.233 9 I HN -0.282 7.910 8.210 -0.029 0.000 0.473 10 c N 0.823 119.257 118.600 -0.277 0.000 2.547 10 c HA 0.537 5.074 4.570 -0.054 0.000 0.313 10 c C -2.541 171.505 174.090 -0.072 0.000 1.191 10 c CA -3.043 53.215 56.329 -0.120 0.000 1.474 10 c CB 1.291 43.727 42.510 -0.123 0.000 2.081 10 c HN 0.194 8.166 8.230 -0.431 0.000 0.476 11 P HA 0.142 4.555 4.420 -0.012 0.000 0.312 11 P C -1.838 175.465 177.300 0.005 0.000 1.307 11 P CA -0.478 62.618 63.100 -0.005 0.000 0.738 11 P CB 0.895 32.600 31.700 0.008 0.000 1.422 12 D N -2.576 117.827 120.400 0.005 0.000 2.229 12 D HA -0.023 4.635 4.640 0.030 0.000 0.249 12 D C 0.551 176.847 176.300 -0.006 0.000 1.027 12 D CA 0.264 54.272 54.000 0.013 0.000 0.923 12 D CB 0.224 41.028 40.800 0.005 0.000 1.174 12 D HN -0.080 8.290 8.370 -0.000 0.000 0.443 13 G N 1.732 110.538 108.800 0.010 0.000 2.333 13 G HA2 -0.390 3.512 3.960 -0.097 0.000 0.296 13 G HA3 -0.390 3.462 3.960 -0.181 0.000 0.296 13 G C -1.426 173.343 174.900 -0.219 0.000 1.059 13 G CA 0.441 45.462 45.100 -0.130 0.000 1.050 13 G HN 0.325 8.653 8.290 0.063 0.000 0.508 14 T N -4.263 110.359 114.554 0.114 0.000 2.739 14 T HA 0.397 4.901 4.350 0.069 -0.113 0.303 14 T C -1.868 173.112 174.700 0.467 0.000 1.389 14 T CA -1.707 60.518 62.100 0.208 0.000 1.001 14 T CB 3.294 72.216 68.868 0.090 0.000 1.436 14 T HN -0.670 7.747 8.240 0.295 0.000 0.500 15 T N 1.753 116.518 114.554 0.351 0.000 2.881 15 T HA 0.267 4.668 4.350 0.084 0.000 0.290 15 T C -0.795 173.918 174.700 0.021 0.000 1.000 15 T CA -1.887 60.299 62.100 0.143 0.000 0.978 15 T CB 2.083 71.014 68.868 0.105 0.000 0.997 15 T HN 0.555 8.869 8.240 0.302 0.108 0.443 16 c N 9.232 127.808 118.600 -0.040 0.000 2.538 16 c HA -0.115 4.488 4.570 -0.109 -0.099 0.408 16 c C -0.589 173.463 174.090 -0.063 0.000 1.421 16 c CA 1.316 57.588 56.329 -0.094 0.000 1.642 16 c CB -1.028 41.391 42.510 -0.151 0.000 2.553 16 c HN 0.708 8.913 8.230 -0.042 0.000 0.604 17 S N 5.317 120.945 115.700 -0.119 0.000 2.570 17 S HA 0.201 4.720 4.470 0.081 0.000 0.270 17 S C -2.888 171.620 174.600 -0.154 0.000 1.149 17 S CA -0.493 57.631 58.200 -0.126 0.000 0.837 17 S CB 1.861 64.838 63.200 -0.372 0.000 1.124 17 S HN 1.006 9.091 8.310 -0.207 0.101 0.465 18 L N 2.598 123.701 121.223 -0.200 0.000 2.317 18 L HA 0.333 4.390 4.340 -0.664 -0.115 0.281 18 L C -0.335 176.447 176.870 -0.147 0.000 1.024 18 L CA -1.408 53.099 54.840 -0.556 0.000 0.810 18 L CB 2.607 44.082 42.059 -0.974 0.000 1.240 18 L HN 0.299 8.465 8.230 -0.107 0.000 0.427 19 S N 4.837 120.573 115.700 0.061 0.000 2.624 19 S HA 0.335 4.891 4.470 0.142 0.000 0.263 19 S C 0.136 174.539 174.600 -0.328 0.000 1.287 19 S CA -1.519 56.684 58.200 0.004 0.000 0.990 19 S CB 0.988 64.176 63.200 -0.019 0.000 0.950 19 S HN 0.653 8.858 8.310 0.024 0.119 0.561 20 P HA 0.056 4.278 4.420 -0.329 0.000 0.230 20 P C -0.777 176.228 177.300 -0.493 0.000 1.158 20 P CA 1.553 64.304 63.100 -0.582 0.000 0.769 20 P CB -0.045 31.254 31.700 -0.669 0.000 0.807 21 Y N -3.722 116.545 120.300 -0.054 0.000 2.485 21 Y HA 0.164 4.685 4.550 -0.050 0.000 0.260 21 Y C 0.741 176.593 175.900 -0.079 0.000 1.173 21 Y CA -1.619 56.447 58.100 -0.056 0.000 1.252 21 Y CB -0.788 37.644 38.460 -0.047 0.000 1.123 21 Y HN -0.060 7.633 8.280 -0.869 0.066 0.524 22 G N -0.942 107.807 108.800 -0.085 0.000 2.132 22 G HA2 -0.412 3.366 3.960 -0.303 0.000 0.228 22 G HA3 -0.412 3.483 3.960 -0.107 0.000 0.228 22 G C -1.048 173.748 174.900 -0.173 0.000 1.000 22 G CA 0.055 45.050 45.100 -0.174 0.000 0.693 22 G HN -0.259 7.731 8.290 -0.182 0.190 0.515 23 V N 1.326 121.199 119.914 -0.069 0.000 2.406 23 V HA 0.156 4.319 4.120 0.072 0.000 0.272 23 V C -0.455 175.724 176.094 0.142 0.000 1.043 23 V CA -1.107 61.233 62.300 0.066 0.000 0.915 23 V CB 0.131 32.048 31.823 0.157 0.000 0.988 23 V HN -0.157 7.972 8.190 -0.049 0.031 0.466 24 W N 8.800 130.209 121.300 0.181 0.000 2.287 24 W HA -0.130 4.566 4.660 0.061 0.000 0.313 24 W C -0.714 175.936 176.519 0.217 0.000 1.267 24 W CA -0.102 57.320 57.345 0.128 0.000 1.201 24 W CB 1.065 30.562 29.460 0.062 0.000 1.196 24 W HN 0.318 8.678 8.180 0.300 0.000 0.536 25 Y N -1.825 118.719 120.300 0.408 0.000 2.779 25 Y HA 0.407 5.053 4.550 0.161 0.000 0.340 25 Y C -2.718 173.285 175.900 0.172 0.000 1.252 25 Y CA -1.605 56.618 58.100 0.205 0.000 1.072 25 Y CB 1.332 39.876 38.460 0.139 0.000 1.343 25 Y HN 0.487 8.934 8.280 0.280 0.000 0.450 26 c N 1.013 119.710 118.600 0.160 0.000 2.355 26 c HA 0.578 5.266 4.570 -0.105 -0.181 0.332 26 c C -0.462 173.758 174.090 0.218 0.000 1.255 26 c CA -1.262 55.094 56.329 0.045 0.000 1.792 26 c CB 0.866 43.415 42.510 0.065 0.000 2.300 26 c HN 0.517 8.944 8.230 0.329 0.000 0.515 27 S N 4.011 119.799 115.700 0.146 0.000 2.549 27 S HA 0.572 5.235 4.470 0.322 0.000 0.297 27 S C -2.234 172.466 174.600 0.167 0.000 1.115 27 S CA -3.085 55.263 58.200 0.246 0.000 1.059 27 S CB 1.265 64.615 63.200 0.251 0.000 1.046 27 S HN 0.659 8.995 8.310 0.044 0.000 0.506 28 P HA 0.263 4.735 4.420 -0.173 -0.156 0.275 28 P C -0.975 176.303 177.300 -0.038 0.000 1.276 28 P CA -0.341 62.720 63.100 -0.064 0.000 0.782 28 P CB -0.242 31.417 31.700 -0.068 0.000 0.851 29 F N 3.742 123.707 119.950 0.026 0.000 2.457 29 F HA 0.276 4.816 4.527 0.022 0.000 0.330 29 F C -0.980 174.829 175.800 0.015 0.000 1.069 29 F CA -1.471 56.540 58.000 0.019 0.000 1.009 29 F CB 0.521 39.528 39.000 0.011 0.000 1.276 29 F HN -0.264 7.627 8.300 -0.681 0.000 0.492 30 S N 0.000 115.893 115.700 0.322 0.000 2.498 30 S HA 0.000 4.592 4.470 0.203 0.000 0.327 30 S CA 0.000 58.312 58.200 0.187 0.000 1.107 30 S CB 0.000 63.218 63.200 0.030 0.000 0.593 30 S HN 0.000 8.522 8.310 0.353 0.000 0.517