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 1pes_1_C DATA FIRST_RESID 325 DATA SEQUENCE GEYFTLQIRG RERFEMFREL NEALELKDAQ A 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 325 G HA2 0.000 nan 3.960 nan 0.000 0.244 325 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 325 G C 0.000 174.973 174.900 0.122 0.000 0.946 325 G CA 0.000 45.126 45.100 0.043 0.000 0.502 326 E N -1.345 118.993 120.200 0.231 0.000 2.449 326 E HA 0.201 4.714 4.350 0.272 0.000 0.254 326 E C -1.527 175.284 176.600 0.352 0.000 0.907 326 E CA -0.874 55.719 56.400 0.322 0.000 0.840 326 E CB 2.791 32.691 29.700 0.333 0.000 1.459 326 E HN -0.106 8.403 8.360 0.249 0.000 0.407 327 Y N -0.064 120.340 120.300 0.174 0.000 2.353 327 Y HA 0.137 4.820 4.550 0.221 0.000 0.340 327 Y C -0.666 175.299 175.900 0.109 0.000 0.972 327 Y CA -0.196 58.001 58.100 0.162 0.000 1.157 327 Y CB 0.403 38.890 38.460 0.045 0.000 1.157 327 Y HN 0.078 8.578 8.280 0.368 0.000 0.495 328 F N 4.073 124.044 119.950 0.035 0.000 2.507 328 F HA 0.230 4.786 4.527 0.048 0.000 0.327 328 F C -0.004 175.818 175.800 0.037 0.000 1.068 328 F CA -0.972 57.044 58.000 0.027 0.000 0.965 328 F CB 1.861 40.846 39.000 -0.024 0.000 1.192 328 F HN 0.178 8.720 8.300 0.402 0.000 0.476 329 T N 2.854 117.508 114.554 0.167 0.000 2.807 329 T HA 0.173 4.606 4.350 0.137 0.000 0.279 329 T C -0.632 174.133 174.700 0.107 0.000 0.993 329 T CA -0.160 62.014 62.100 0.122 0.000 0.970 329 T CB 1.075 69.988 68.868 0.076 0.000 0.950 329 T HN 0.141 8.450 8.240 0.116 0.000 0.441 330 L N 5.600 126.884 121.223 0.101 0.000 2.426 330 L HA 0.189 4.560 4.340 0.052 0.000 0.255 330 L C -1.180 175.767 176.870 0.128 0.000 1.080 330 L CA -0.343 54.540 54.840 0.072 0.000 0.960 330 L CB 0.496 42.551 42.059 -0.006 0.000 1.326 330 L HN 0.353 8.655 8.230 0.120 0.000 0.441 331 Q N 2.524 122.383 119.800 0.098 0.000 2.307 331 Q HA -0.016 4.384 4.340 0.100 0.000 0.261 331 Q C -0.510 175.559 176.000 0.115 0.000 1.051 331 Q CA -0.087 55.772 55.803 0.093 0.000 0.911 331 Q CB 0.339 29.107 28.738 0.050 0.000 1.227 331 Q HN 0.211 8.526 8.270 0.075 0.000 0.418 332 I N 4.002 124.673 120.570 0.168 0.000 2.378 332 I HA 0.100 4.367 4.170 0.162 0.000 0.291 332 I C -0.704 175.481 176.117 0.113 0.000 0.992 332 I CA -0.735 60.682 61.300 0.196 0.000 1.154 332 I CB 1.399 39.622 38.000 0.372 0.000 1.315 332 I HN 0.246 8.566 8.210 0.183 0.000 0.448 333 R N 7.895 128.446 120.500 0.085 0.000 2.210 333 R HA 0.111 4.460 4.340 0.016 0.000 0.338 333 R C -0.136 176.196 176.300 0.053 0.000 1.062 333 R CA 0.218 56.344 56.100 0.044 0.000 0.902 333 R CB -0.081 30.240 30.300 0.035 0.000 1.050 333 R HN 0.553 8.879 8.270 0.093 0.000 0.461 334 G N 3.899 112.721 108.800 0.037 0.000 2.534 334 G HA2 0.021 3.999 3.960 0.030 0.000 0.142 334 G HA3 0.021 4.022 3.960 0.067 0.000 0.142 334 G C -1.801 173.126 174.900 0.044 0.000 1.178 334 G CA 0.106 45.233 45.100 0.046 0.000 1.037 334 G HN -0.250 8.044 8.290 0.007 0.000 0.474 335 R N -0.940 119.609 120.500 0.082 0.000 3.464 335 R HA 0.026 4.427 4.340 0.102 0.000 0.053 335 R C 0.452 176.835 176.300 0.139 0.000 0.786 335 R CA 0.687 56.846 56.100 0.098 0.000 2.479 335 R CB 0.139 30.467 30.300 0.048 0.000 1.406 335 R HN -0.150 8.172 8.270 0.087 0.000 0.473 336 E N 0.900 121.147 120.200 0.078 0.000 2.028 336 E HA -0.179 4.199 4.350 0.047 0.000 0.191 336 E C 1.972 178.584 176.600 0.020 0.000 0.988 336 E CA 3.023 59.448 56.400 0.043 0.000 0.799 336 E CB -0.142 29.564 29.700 0.010 0.000 0.755 336 E HN 0.279 8.674 8.360 0.057 0.000 0.447 337 R N -1.167 119.342 120.500 0.015 0.000 2.091 337 R HA -0.285 3.945 4.340 -0.183 0.000 0.238 337 R C 2.665 178.952 176.300 -0.022 0.000 1.136 337 R CA 3.626 59.685 56.100 -0.068 0.000 0.959 337 R CB -0.373 29.921 30.300 -0.011 0.000 0.856 337 R HN 0.174 8.465 8.270 0.034 0.000 0.437 338 F N -0.945 119.016 119.950 0.018 0.000 2.161 338 F HA -0.373 4.285 4.527 0.218 0.000 0.300 338 F C 1.336 177.176 175.800 0.066 0.000 1.089 338 F CA 3.519 61.580 58.000 0.101 0.000 1.282 338 F CB -0.213 38.837 39.000 0.083 0.000 1.010 338 F HN 0.132 8.600 8.300 0.285 0.004 0.485 339 E N -0.983 119.235 120.200 0.030 0.000 2.072 339 E HA -0.465 3.819 4.350 -0.110 0.000 0.191 339 E C 2.247 178.750 176.600 -0.160 0.000 0.985 339 E CA 2.957 59.316 56.400 -0.070 0.000 0.801 339 E CB -0.350 29.363 29.700 0.022 0.000 0.750 339 E HN -0.778 7.570 8.360 0.161 0.109 0.452 340 M N 0.017 119.502 119.600 -0.192 0.000 2.110 340 M HA -0.489 3.884 4.480 -0.180 0.000 0.257 340 M C 2.185 178.338 176.300 -0.245 0.000 1.071 340 M CA 4.611 59.752 55.300 -0.264 0.000 1.096 340 M CB 0.125 32.471 32.600 -0.423 0.000 1.300 340 M HN -0.305 7.814 8.290 -0.163 0.073 0.411 341 F N -3.076 116.773 119.950 -0.169 0.000 2.202 341 F HA -0.348 4.100 4.527 -0.132 0.000 0.301 341 F C 2.281 177.925 175.800 -0.260 0.000 1.082 341 F CA 2.619 60.502 58.000 -0.195 0.000 1.313 341 F CB -1.026 37.850 39.000 -0.207 0.000 1.024 341 F HN -0.547 7.465 8.300 -0.481 0.000 0.495 342 R N -1.228 119.146 120.500 -0.210 0.000 2.105 342 R HA -0.444 3.741 4.340 -0.258 0.000 0.239 342 R C 2.175 178.414 176.300 -0.101 0.000 1.135 342 R CA 3.782 59.736 56.100 -0.242 0.000 0.967 342 R CB -0.463 29.651 30.300 -0.309 0.000 0.861 342 R HN -0.180 7.789 8.270 -0.306 0.118 0.442 343 E N 0.282 120.435 120.200 -0.078 0.000 2.028 343 E HA -0.215 4.112 4.350 -0.039 0.000 0.190 343 E C 2.378 178.963 176.600 -0.024 0.000 0.984 343 E CA 3.162 59.535 56.400 -0.045 0.000 0.800 343 E CB -0.457 29.215 29.700 -0.048 0.000 0.758 343 E HN -0.337 7.842 8.360 -0.100 0.121 0.448 344 L N -2.027 119.195 121.223 -0.002 0.000 2.261 344 L HA -0.307 4.037 4.340 0.006 0.000 0.216 344 L C 2.718 179.590 176.870 0.003 0.000 1.114 344 L CA 2.351 57.203 54.840 0.019 0.000 0.777 344 L CB -1.677 40.431 42.059 0.082 0.000 0.910 344 L HN -0.473 7.755 8.230 -0.002 0.000 0.440 345 N N -0.637 118.057 118.700 -0.011 0.000 2.333 345 N HA -0.137 4.582 4.740 -0.033 0.000 0.178 345 N C 2.308 177.802 175.510 -0.027 0.000 1.018 345 N CA 2.659 55.691 53.050 -0.031 0.000 0.882 345 N CB 0.079 38.535 38.487 -0.051 0.000 0.984 345 N HN -0.001 8.206 8.380 -0.013 0.165 0.434 346 E N 1.281 121.467 120.200 -0.024 0.000 2.106 346 E HA -0.321 4.021 4.350 -0.013 0.000 0.192 346 E C 1.875 178.466 176.600 -0.014 0.000 0.984 346 E CA 3.227 59.617 56.400 -0.016 0.000 0.806 346 E CB -0.008 29.683 29.700 -0.015 0.000 0.750 346 E HN -0.241 7.989 8.360 -0.029 0.113 0.458 347 A N -0.734 122.077 122.820 -0.015 0.000 1.854 347 A HA -0.179 4.134 4.320 -0.012 0.000 0.214 347 A C 1.896 179.470 177.584 -0.017 0.000 1.192 347 A CA 3.040 55.069 52.037 -0.014 0.000 0.611 347 A CB -0.621 18.371 19.000 -0.012 0.000 0.832 347 A HN -0.368 7.772 8.150 -0.016 0.000 0.442 348 L N -1.970 119.241 121.223 -0.021 0.000 1.990 348 L HA -0.544 3.781 4.340 -0.026 0.000 0.213 348 L C 2.297 179.150 176.870 -0.028 0.000 1.072 348 L CA 3.212 58.035 54.840 -0.028 0.000 0.755 348 L CB -0.432 41.605 42.059 -0.037 0.000 0.889 348 L HN -0.642 7.577 8.230 -0.019 0.000 0.432 349 E N -1.198 118.985 120.200 -0.028 0.000 2.160 349 E HA -0.340 3.992 4.350 -0.030 0.000 0.195 349 E C 2.400 178.991 176.600 -0.016 0.000 0.991 349 E CA 3.227 59.613 56.400 -0.024 0.000 0.810 349 E CB 0.019 29.708 29.700 -0.018 0.000 0.742 349 E HN -0.538 7.805 8.360 -0.028 0.000 0.466 350 L N -3.610 117.605 121.223 -0.013 0.000 2.141 350 L HA -0.195 4.142 4.340 -0.006 0.000 0.209 350 L C 1.295 178.159 176.870 -0.010 0.000 1.094 350 L CA 3.010 57.844 54.840 -0.009 0.000 0.763 350 L CB -0.443 41.611 42.059 -0.008 0.000 0.908 350 L HN -0.829 7.250 8.230 -0.015 0.142 0.437 351 K N -0.633 119.759 120.400 -0.014 0.000 2.097 351 K HA -0.341 3.972 4.320 -0.012 0.000 0.205 351 K C 1.545 178.137 176.600 -0.014 0.000 1.050 351 K CA 2.951 59.229 56.287 -0.014 0.000 0.938 351 K CB -0.440 32.049 32.500 -0.018 0.000 0.718 351 K HN -0.485 7.621 8.250 -0.017 0.134 0.442 352 D N -2.273 118.117 120.400 -0.017 0.000 2.178 352 D HA -0.128 4.503 4.640 -0.015 0.000 0.202 352 D C 1.358 177.653 176.300 -0.008 0.000 0.974 352 D CA 2.102 56.093 54.000 -0.015 0.000 0.841 352 D CB 0.066 40.855 40.800 -0.020 0.000 0.953 352 D HN -0.630 7.628 8.370 -0.019 0.100 0.478 353 A N -1.660 121.156 122.820 -0.006 0.000 2.123 353 A HA -0.025 4.296 4.320 0.001 0.000 0.214 353 A C 0.552 178.135 177.584 -0.002 0.000 1.152 353 A CA 0.411 52.448 52.037 -0.001 0.000 0.728 353 A CB 0.449 19.449 19.000 0.001 0.000 0.814 353 A HN -0.698 7.322 8.150 -0.008 0.126 0.464 354 Q N -0.920 118.878 119.800 -0.004 0.000 2.326 354 Q HA -0.214 4.124 4.340 -0.003 0.000 0.314 354 Q C -1.198 174.800 176.000 -0.003 0.000 1.091 354 Q CA 0.999 56.800 55.803 -0.004 0.000 0.974 354 Q CB 0.625 29.360 28.738 -0.006 0.000 1.220 354 Q HN -0.373 7.735 8.270 -0.006 0.159 0.398 355 A N 0.000 122.819 122.820 -0.002 0.000 2.254 355 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 355 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 355 A CB 0.000 19.000 19.000 0.000 0.000 0.831 355 A HN 0.000 8.149 8.150 -0.002 0.000 0.486