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 3h0t_1_C DATA FIRST_RESID 3 DATA SEQUENCE HFPIcIFCcG CcHRSKcGMc cK 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.331 175.328 0.004 0.000 0.993 3 H CA 0.000 56.051 56.048 0.004 0.000 1.023 3 H CB 0.000 29.764 29.762 0.004 0.000 1.292 4 F N 2.863 122.815 119.950 0.004 0.000 2.443 4 F HA 0.735 5.262 4.527 0.000 0.000 0.369 4 F C -2.704 173.099 175.800 0.005 0.000 1.090 4 F CA -1.997 56.006 58.000 0.005 0.000 1.129 4 F CB 0.056 39.058 39.000 0.004 0.000 1.367 4 F HN 0.425 nan 8.300 nan 0.000 0.465 5 P HA 0.625 nan 4.420 nan 0.000 0.282 5 P C -0.370 176.934 177.300 0.007 0.000 1.262 5 P CA -0.055 63.049 63.100 0.006 0.000 0.773 5 P CB 1.400 33.104 31.700 0.007 0.000 0.879 6 I N -0.575 119.999 120.570 0.007 0.000 2.892 6 I HA 0.757 4.927 4.170 0.000 0.000 0.306 6 I C -1.331 174.791 176.117 0.008 0.000 1.078 6 I CA -0.860 60.445 61.300 0.008 0.000 1.032 6 I CB 2.295 40.299 38.000 0.007 0.000 1.229 6 I HN 0.195 nan 8.210 nan 0.000 0.435 7 c N 5.310 123.918 118.600 0.013 0.000 2.482 7 c HA 0.757 5.328 4.570 0.000 0.000 0.317 7 c C -0.673 173.433 174.090 0.026 0.000 1.197 7 c CA -0.397 55.941 56.329 0.015 0.000 1.432 7 c CB 1.123 43.645 42.510 0.021 0.000 2.062 7 c HN 0.548 nan 8.230 nan 0.000 0.471 8 I N 2.572 123.153 120.570 0.019 0.000 2.619 8 I HA 0.323 4.493 4.170 0.000 0.000 0.292 8 I C -0.553 175.595 176.117 0.052 0.000 1.100 8 I CA -0.830 60.495 61.300 0.043 0.000 1.043 8 I CB 1.615 39.628 38.000 0.022 0.000 1.239 8 I HN 0.635 nan 8.210 nan 0.000 0.420 9 F N 7.026 126.971 119.950 -0.008 0.000 2.471 9 F HA 0.401 4.928 4.527 0.000 0.000 0.365 9 F C 0.440 176.233 175.800 -0.011 0.000 1.095 9 F CA 0.188 58.183 58.000 -0.008 0.000 1.174 9 F CB 0.287 39.284 39.000 -0.006 0.000 1.105 9 F HN 0.628 nan 8.300 nan 0.000 0.535 10 C N 3.221 122.386 119.300 -0.224 0.000 3.318 10 C HA 0.820 5.280 4.460 0.000 0.000 0.322 10 C C -0.756 174.142 174.990 -0.152 0.000 1.398 10 C CA -1.412 57.556 59.018 -0.082 0.000 1.339 10 C CB 0.885 28.584 27.740 -0.068 0.000 1.668 10 C HN 0.879 nan 8.230 nan 0.000 0.462 11 c N 0.145 118.710 118.600 -0.058 0.000 2.771 11 c HA 0.874 5.444 4.570 0.000 0.000 0.333 11 c C 1.536 175.594 174.090 -0.053 0.000 1.267 11 c CA 0.692 56.988 56.329 -0.054 0.000 1.721 11 c CB 0.805 43.316 42.510 0.001 0.000 2.222 11 c HN 2.183 nan 8.230 nan 0.000 0.485 12 G N 0.548 109.321 108.800 -0.046 0.000 2.352 12 G HA2 -0.262 3.698 3.960 0.000 0.000 0.295 12 G HA3 -0.262 3.698 3.960 0.000 0.000 0.295 12 G C 0.268 175.130 174.900 -0.064 0.000 0.991 12 G CA 0.908 45.983 45.100 -0.042 0.000 0.796 12 G HN 1.234 nan 8.290 nan 0.000 0.511 13 C N -1.972 117.273 119.300 -0.092 0.000 2.651 13 C HA 0.772 5.232 4.460 0.000 0.000 0.416 13 C C 2.062 176.955 174.990 -0.162 0.000 1.818 13 C CA -1.133 57.806 59.018 -0.132 0.000 1.790 13 C CB 0.754 28.417 27.740 -0.128 0.000 2.048 13 C HN 1.567 nan 8.230 nan 0.000 0.470 14 c N 1.745 120.202 118.600 -0.237 0.000 2.292 14 c HA 0.159 4.729 4.570 0.000 0.000 0.414 14 c C 0.394 174.462 174.090 -0.038 0.000 1.467 14 c CA 0.301 56.432 56.329 -0.330 0.000 1.409 14 c CB -2.787 39.590 42.510 -0.221 0.000 2.539 14 c HN 0.930 nan 8.230 nan 0.000 0.626 15 H N 3.702 122.751 119.070 -0.035 0.000 2.336 15 H HA 0.402 4.958 4.556 0.000 0.000 0.230 15 H C 0.003 175.314 175.328 -0.029 0.000 1.426 15 H CA -0.284 55.747 56.048 -0.028 0.000 1.359 15 H CB 0.346 30.095 29.762 -0.021 0.000 1.555 15 H HN 0.721 nan 8.280 nan 0.000 0.512 16 R N -0.294 120.221 120.500 0.024 0.000 2.795 16 R HA 0.198 4.538 4.340 0.000 0.000 0.275 16 R C 0.982 177.275 176.300 -0.012 0.000 0.981 16 R CA -0.524 55.580 56.100 0.007 0.000 0.917 16 R CB 1.866 32.159 30.300 -0.013 0.000 1.202 16 R HN 0.073 nan 8.270 nan 0.000 0.469 17 S N 0.462 116.159 115.700 -0.006 0.000 2.442 17 S HA -0.034 4.436 4.470 0.000 0.000 0.236 17 S C 0.270 174.861 174.600 -0.015 0.000 1.007 17 S CA 1.567 59.762 58.200 -0.008 0.000 0.965 17 S CB 0.107 63.306 63.200 -0.002 0.000 0.773 17 S HN 0.320 nan 8.310 nan 0.000 0.504 18 K N -0.900 119.485 120.400 -0.025 0.000 2.354 18 K HA 0.496 4.816 4.320 0.000 0.000 0.238 18 K C -0.550 176.014 176.600 -0.061 0.000 1.068 18 K CA -0.975 55.295 56.287 -0.029 0.000 0.925 18 K CB 1.138 33.625 32.500 -0.022 0.000 1.286 18 K HN 0.041 nan 8.250 nan 0.000 0.500 19 c N 0.263 118.827 118.600 -0.059 0.000 2.362 19 c HA 0.868 5.438 4.570 0.000 0.000 0.363 19 c C 0.705 174.637 174.090 -0.264 0.000 1.220 19 c CA -0.021 56.229 56.329 -0.132 0.000 2.379 19 c CB 0.495 43.013 42.510 0.012 0.000 2.351 19 c HN 0.951 nan 8.230 nan 0.000 0.582 20 G N 0.833 109.221 108.800 -0.686 0.000 2.356 20 G HA2 0.401 4.361 3.960 0.000 0.000 0.288 20 G HA3 0.401 4.361 3.960 0.000 0.000 0.288 20 G C -1.608 172.714 174.900 -0.964 0.000 1.302 20 G CA -0.678 43.976 45.100 -0.743 0.000 0.887 20 G HN 0.650 nan 8.290 nan 0.000 0.521 21 M N 1.026 120.337 119.600 -0.482 0.000 2.113 21 M HA 0.672 5.152 4.480 0.000 0.000 0.352 21 M C -0.275 175.937 176.300 -0.146 0.000 1.170 21 M CA -0.977 54.169 55.300 -0.255 0.000 1.053 21 M CB 0.622 33.205 32.600 -0.028 0.000 1.601 21 M HN 0.935 nan 8.290 nan 0.000 0.459 22 c N 5.821 124.349 118.600 -0.121 0.000 2.351 22 c HA 0.873 5.443 4.570 0.000 0.000 0.326 22 c C -0.433 173.634 174.090 -0.038 0.000 1.272 22 c CA -0.338 55.943 56.329 -0.081 0.000 1.650 22 c CB -0.328 42.121 42.510 -0.101 0.000 2.257 22 c HN 1.017 nan 8.230 nan 0.000 0.505 23 c N 3.953 122.540 118.600 -0.022 0.000 2.771 23 c HA 1.007 5.577 4.570 0.000 0.000 0.333 23 c C 0.720 174.810 174.090 0.001 0.000 1.267 23 c CA 0.402 56.728 56.329 -0.005 0.000 1.721 23 c CB 1.197 43.708 42.510 0.001 0.000 2.222 23 c HN 1.445 nan 8.230 nan 0.000 0.485 24 K N 0.000 120.403 120.400 0.005 0.000 2.780 24 K HA 0.000 4.320 4.320 0.000 0.000 0.191 24 K CA 0.000 56.292 56.287 0.008 0.000 0.838 24 K CB 0.000 32.506 32.500 0.011 0.000 1.064 24 K HN 0.000 nan 8.250 nan 0.000 0.543