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 3gli_1_O DATA FIRST_RESID 2 DATA SEQUENCE TSRRDWQLQQ LGITQWSLRR PGALQGE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.728 174.700 0.047 0.000 1.109 2 T CA 0.000 62.125 62.100 0.041 0.000 1.349 2 T CB 0.000 68.901 68.868 0.055 0.000 0.612 3 S N 0.993 116.724 115.700 0.052 0.000 2.596 3 S HA 0.319 4.789 4.470 0.000 0.000 0.260 3 S C 1.638 176.292 174.600 0.089 0.000 1.336 3 S CA -0.204 58.028 58.200 0.052 0.000 0.993 3 S CB 0.892 64.120 63.200 0.047 0.000 0.923 3 S HN 0.684 nan 8.310 nan 0.000 0.567 4 R N 1.433 121.974 120.500 0.069 0.000 2.092 4 R HA 0.101 4.441 4.340 0.000 0.000 0.231 4 R C 2.386 178.801 176.300 0.192 0.000 1.119 4 R CA 1.668 57.831 56.100 0.106 0.000 0.970 4 R CB -0.315 30.003 30.300 0.031 0.000 0.864 4 R HN 0.674 nan 8.270 nan 0.000 0.440 5 R N 0.181 120.753 120.500 0.120 0.000 2.070 5 R HA -0.114 4.226 4.340 0.000 0.000 0.233 5 R C 1.580 177.944 176.300 0.106 0.000 1.137 5 R CA 1.845 58.008 56.100 0.105 0.000 0.945 5 R CB -0.390 29.947 30.300 0.061 0.000 0.845 5 R HN 0.293 nan 8.270 nan 0.000 0.430 6 D N -0.591 119.866 120.400 0.095 0.000 2.190 6 D HA -0.217 4.423 4.640 0.000 0.000 0.200 6 D C 1.369 177.727 176.300 0.098 0.000 0.992 6 D CA 0.918 54.960 54.000 0.069 0.000 0.854 6 D CB -0.305 40.529 40.800 0.056 0.000 0.936 6 D HN 0.343 nan 8.370 nan 0.000 0.462 7 W N 1.391 122.680 121.300 -0.019 0.000 2.379 7 W HA -0.150 4.510 4.660 -0.000 0.000 0.307 7 W C 2.347 178.857 176.519 -0.016 0.000 1.200 7 W CA 1.341 58.675 57.345 -0.018 0.000 1.297 7 W CB -0.315 29.136 29.460 -0.015 0.000 1.140 7 W HN -0.059 nan 8.180 nan 0.000 0.507 8 Q N 0.161 120.049 119.800 0.146 0.000 2.135 8 Q HA -0.244 4.096 4.340 0.000 0.000 0.204 8 Q C 2.321 178.216 176.000 -0.174 0.000 0.981 8 Q CA 2.327 58.092 55.803 -0.063 0.000 0.856 8 Q CB -0.606 28.201 28.738 0.116 0.000 0.902 8 Q HN 0.379 nan 8.270 nan 0.000 0.425 9 L N 0.197 121.363 121.223 -0.095 0.000 2.046 9 L HA -0.259 4.081 4.340 0.000 0.000 0.208 9 L C 2.521 179.290 176.870 -0.168 0.000 1.077 9 L CA 1.419 56.200 54.840 -0.099 0.000 0.747 9 L CB -0.620 41.407 42.059 -0.054 0.000 0.896 9 L HN 0.404 nan 8.230 nan 0.000 0.432 10 Q N -0.415 119.247 119.800 -0.230 0.000 2.045 10 Q HA -0.267 4.073 4.340 0.000 0.000 0.206 10 Q C 2.293 178.092 176.000 -0.334 0.000 0.991 10 Q CA 1.674 57.308 55.803 -0.281 0.000 0.851 10 Q CB 0.004 28.535 28.738 -0.344 0.000 0.911 10 Q HN 0.458 nan 8.270 nan 0.000 0.418 11 Q N -0.070 119.421 119.800 -0.516 0.000 2.226 11 Q HA -0.099 4.241 4.340 0.000 0.000 0.204 11 Q C 1.847 177.697 176.000 -0.251 0.000 0.975 11 Q CA 1.014 56.540 55.803 -0.461 0.000 0.866 11 Q CB -0.067 28.276 28.738 -0.659 0.000 0.915 11 Q HN 0.419 nan 8.270 nan 0.000 0.440 12 L N -1.100 120.002 121.223 -0.202 0.000 2.558 12 L HA 0.123 4.464 4.340 0.000 0.000 0.225 12 L C 1.251 178.069 176.870 -0.086 0.000 1.128 12 L CA 0.466 55.236 54.840 -0.117 0.000 0.868 12 L CB -0.077 41.929 42.059 -0.087 0.000 1.006 12 L HN 0.354 nan 8.230 nan 0.000 0.454 13 G N 0.649 109.388 108.800 -0.100 0.000 2.184 13 G HA2 -0.300 3.660 3.960 0.000 0.000 0.264 13 G HA3 -0.300 3.660 3.960 0.000 0.000 0.264 13 G C 0.471 175.346 174.900 -0.042 0.000 0.975 13 G CA -0.050 45.010 45.100 -0.067 0.000 0.642 13 G HN 0.294 nan 8.290 nan 0.000 0.536 14 I N 2.782 123.326 120.570 -0.044 0.000 2.389 14 I HA 0.135 4.305 4.170 0.000 0.000 0.295 14 I C 0.565 176.664 176.117 -0.030 0.000 1.117 14 I CA 0.230 61.522 61.300 -0.013 0.000 1.317 14 I CB 0.218 38.212 38.000 -0.010 0.000 1.431 14 I HN -0.030 nan 8.210 nan 0.000 0.521 15 T N 6.429 120.977 114.554 -0.010 0.000 2.794 15 T HA 0.129 4.479 4.350 0.000 0.000 0.296 15 T C 0.218 174.834 174.700 -0.140 0.000 0.949 15 T CA -0.324 61.706 62.100 -0.116 0.000 1.101 15 T CB 0.635 69.424 68.868 -0.131 0.000 0.905 15 T HN 0.488 nan 8.240 nan 0.000 0.516 16 Q N 2.256 121.925 119.800 -0.218 0.000 2.295 16 Q HA 0.228 4.568 4.340 0.000 0.000 0.259 16 Q C -0.962 174.883 176.000 -0.259 0.000 0.976 16 Q CA -0.274 55.449 55.803 -0.134 0.000 0.923 16 Q CB 0.787 29.476 28.738 -0.082 0.000 1.185 16 Q HN 0.608 nan 8.270 nan 0.000 0.410 17 W N 1.384 122.681 121.300 -0.005 0.000 2.512 17 W HA 0.481 5.141 4.660 0.000 0.000 0.335 17 W C -0.138 176.381 176.519 -0.001 0.000 1.088 17 W CA -0.303 57.040 57.345 -0.003 0.000 1.236 17 W CB 1.611 31.069 29.460 -0.004 0.000 1.307 17 W HN 0.504 nan 8.180 nan 0.000 0.567 18 S N 0.930 116.766 115.700 0.226 0.000 2.537 18 S HA 0.610 5.080 4.470 0.000 0.000 0.270 18 S C -0.828 173.846 174.600 0.123 0.000 1.142 18 S CA -1.080 57.196 58.200 0.127 0.000 0.870 18 S CB 0.794 64.031 63.200 0.062 0.000 1.112 18 S HN 0.384 nan 8.310 nan 0.000 0.466 19 L N 1.803 123.078 121.223 0.086 0.000 2.428 19 L HA 0.377 4.718 4.340 0.000 0.000 0.266 19 L C 1.932 178.840 176.870 0.063 0.000 1.269 19 L CA 0.183 55.065 54.840 0.070 0.000 0.821 19 L CB 0.055 42.142 42.059 0.047 0.000 1.095 19 L HN 0.993 nan 8.230 nan 0.000 0.559 20 R N -1.062 119.469 120.500 0.052 0.000 2.110 20 R HA 0.166 4.506 4.340 0.000 0.000 0.136 20 R C -0.128 176.193 176.300 0.035 0.000 0.787 20 R CA -0.120 56.008 56.100 0.046 0.000 1.827 20 R CB 0.464 30.801 30.300 0.062 0.000 1.418 20 R HN 0.630 nan 8.270 nan 0.000 0.467 21 R N 0.390 120.909 120.500 0.032 0.000 2.570 21 R HA 0.222 4.562 4.340 0.000 0.000 0.246 21 R C -2.389 173.922 176.300 0.018 0.000 1.417 21 R CA -1.150 54.964 56.100 0.023 0.000 1.525 21 R CB 1.430 31.743 30.300 0.021 0.000 1.403 21 R HN 0.006 nan 8.270 nan 0.000 0.754 22 P HA -0.174 nan 4.420 nan 0.000 0.217 22 P C 1.538 178.844 177.300 0.010 0.000 1.148 22 P CA 1.481 64.590 63.100 0.015 0.000 0.828 22 P CB 0.253 31.962 31.700 0.015 0.000 0.783 23 G N 0.449 109.255 108.800 0.010 0.000 2.547 23 G HA2 -0.304 3.656 3.960 0.000 0.000 0.221 23 G HA3 -0.304 3.656 3.960 0.000 0.000 0.221 23 G C 1.437 176.340 174.900 0.005 0.000 1.140 23 G CA 1.000 46.104 45.100 0.007 0.000 0.760 23 G HN 0.441 nan 8.290 nan 0.000 0.583 24 A N -1.083 121.740 122.820 0.005 0.000 2.345 24 A HA 0.598 4.918 4.320 0.000 0.000 0.225 24 A C 1.697 179.280 177.584 -0.001 0.000 1.243 24 A CA 0.299 52.337 52.037 0.001 0.000 0.875 24 A CB 0.033 19.034 19.000 0.001 0.000 0.929 24 A HN 0.338 nan 8.150 nan 0.000 0.502 25 L N -0.863 120.361 121.223 0.001 0.000 2.597 25 L HA 0.182 4.522 4.340 0.000 0.000 0.188 25 L C 2.029 178.898 176.870 -0.001 0.000 1.333 25 L CA 1.530 56.369 54.840 -0.001 0.000 1.543 25 L CB -1.262 40.798 42.059 0.001 0.000 1.504 25 L HN 0.451 nan 8.230 nan 0.000 0.813 26 Q N 0.346 120.147 119.800 0.001 0.000 1.964 26 Q HA -0.262 4.078 4.340 0.000 0.000 0.239 26 Q C 1.038 177.038 176.000 0.000 0.000 1.066 26 Q CA 1.873 57.676 55.803 0.001 0.000 0.907 26 Q CB -1.522 27.218 28.738 0.004 0.000 1.030 26 Q HN 0.731 nan 8.270 nan 0.000 0.435 27 G N 2.074 110.875 108.800 0.001 0.000 2.379 27 G HA2 -0.095 3.865 3.960 0.000 0.000 0.289 27 G HA3 -0.095 3.865 3.960 0.000 0.000 0.289 27 G C -0.637 174.263 174.900 -0.001 0.000 0.604 27 G CA 0.538 45.639 45.100 0.000 0.000 2.090 27 G HN 0.385 nan 8.290 nan 0.000 0.522 28 E N 0.000 120.199 120.200 -0.002 0.000 2.725 28 E HA 0.000 4.350 4.350 0.000 0.000 0.291 28 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 28 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 28 E HN 0.000 nan 8.360 nan 0.000 0.440