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 1pet_1_B 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 3.967 3.960 0.011 0.000 0.244 325 G C 0.000 174.902 174.900 0.004 0.000 0.946 325 G CA 0.000 45.111 45.100 0.018 0.000 0.502 326 E N 0.806 120.987 120.200 -0.032 0.000 2.431 326 E HA 0.302 4.620 4.350 -0.052 0.000 0.268 326 E C -1.331 175.030 176.600 -0.400 0.000 0.953 326 E CA -0.992 55.299 56.400 -0.182 0.000 0.810 326 E CB 2.706 32.209 29.700 -0.329 0.000 1.369 326 E HN -0.013 8.371 8.360 0.041 0.000 0.440 327 Y N -0.444 119.517 120.300 -0.566 0.000 2.352 327 Y HA 0.229 4.655 4.550 -0.206 0.000 0.339 327 Y C -0.416 175.074 175.900 -0.684 0.000 0.992 327 Y CA -0.304 57.548 58.100 -0.413 0.000 1.100 327 Y CB 0.943 39.275 38.460 -0.212 0.000 1.192 327 Y HN 0.110 8.219 8.280 -0.285 0.000 0.458 328 F N 3.177 123.167 119.950 0.067 0.000 2.561 328 F HA 0.261 4.823 4.527 0.057 0.000 0.321 328 F C -0.370 175.461 175.800 0.052 0.000 1.065 328 F CA -1.037 56.989 58.000 0.043 0.000 0.934 328 F CB 2.316 41.308 39.000 -0.013 0.000 1.215 328 F HN 0.113 8.466 8.300 0.088 0.000 0.471 329 T N 2.427 117.119 114.554 0.230 0.000 2.859 329 T HA 0.170 4.610 4.350 0.150 0.000 0.281 329 T C -0.600 174.171 174.700 0.119 0.000 1.005 329 T CA -0.145 62.045 62.100 0.150 0.000 1.025 329 T CB 0.906 69.841 68.868 0.112 0.000 0.977 329 T HN 0.135 8.527 8.240 0.253 0.000 0.458 330 L N 5.307 126.591 121.223 0.102 0.000 2.408 330 L HA 0.192 4.548 4.340 0.027 0.000 0.257 330 L C -1.343 175.600 176.870 0.122 0.000 1.053 330 L CA -0.486 54.387 54.840 0.056 0.000 0.922 330 L CB 0.611 42.650 42.059 -0.034 0.000 1.261 330 L HN 0.310 8.617 8.230 0.128 0.000 0.458 331 Q N 3.811 123.669 119.800 0.097 0.000 2.323 331 Q HA 0.029 4.445 4.340 0.126 0.000 0.257 331 Q C -0.646 175.421 176.000 0.113 0.000 1.022 331 Q CA -0.052 55.812 55.803 0.102 0.000 0.919 331 Q CB 0.356 29.127 28.738 0.056 0.000 1.220 331 Q HN 0.138 8.450 8.270 0.071 0.000 0.427 332 I N 3.730 124.411 120.570 0.184 0.000 2.562 332 I HA 0.142 4.398 4.170 0.143 0.000 0.301 332 I C -0.759 175.441 176.117 0.138 0.000 1.003 332 I CA -0.974 60.445 61.300 0.198 0.000 1.127 332 I CB 1.658 39.870 38.000 0.354 0.000 1.304 332 I HN 0.210 8.562 8.210 0.238 0.000 0.446 333 R N 4.717 125.282 120.500 0.110 0.000 2.457 333 R HA 0.202 4.564 4.340 0.038 0.000 0.284 333 R C -0.100 176.249 176.300 0.081 0.000 1.024 333 R CA 0.024 56.164 56.100 0.067 0.000 1.025 333 R CB 1.145 31.475 30.300 0.049 0.000 1.063 333 R HN 0.408 8.748 8.270 0.116 0.000 0.493 334 G N 2.266 111.096 108.800 0.051 0.000 2.384 334 G HA2 -0.185 3.798 3.960 0.038 0.000 0.200 334 G HA3 -0.185 3.820 3.960 0.076 0.000 0.200 334 G C -1.172 173.760 174.900 0.053 0.000 1.205 334 G CA -0.305 44.828 45.100 0.056 0.000 1.116 334 G HN 0.218 8.524 8.290 0.026 0.000 0.547 335 R N -0.577 119.970 120.500 0.079 0.000 3.359 335 R HA -0.002 4.383 4.340 0.075 0.000 0.098 335 R C 0.525 176.903 176.300 0.130 0.000 0.779 335 R CA 0.674 56.825 56.100 0.084 0.000 1.967 335 R CB 0.095 30.419 30.300 0.039 0.000 1.617 335 R HN 0.154 8.473 8.270 0.081 0.000 0.469 336 E N 0.732 120.982 120.200 0.083 0.000 2.046 336 E HA -0.162 4.226 4.350 0.064 0.000 0.190 336 E C 1.847 178.476 176.600 0.048 0.000 0.982 336 E CA 2.768 59.203 56.400 0.058 0.000 0.800 336 E CB -0.130 29.583 29.700 0.021 0.000 0.756 336 E HN 0.294 8.691 8.360 0.061 0.000 0.449 337 R N -2.183 118.343 120.500 0.043 0.000 2.103 337 R HA -0.303 3.958 4.340 -0.132 0.000 0.242 337 R C 1.954 178.274 176.300 0.033 0.000 1.142 337 R CA 3.155 59.241 56.100 -0.023 0.000 0.960 337 R CB -0.565 29.750 30.300 0.026 0.000 0.858 337 R HN 0.142 8.445 8.270 0.054 0.000 0.439 338 F N -2.335 117.650 119.950 0.058 0.000 2.202 338 F HA -0.353 4.334 4.527 0.266 0.000 0.301 338 F C 1.503 177.358 175.800 0.092 0.000 1.082 338 F CA 3.201 61.282 58.000 0.135 0.000 1.313 338 F CB -0.127 38.933 39.000 0.101 0.000 1.024 338 F HN 0.173 8.660 8.300 0.316 0.003 0.495 339 E N -1.189 119.086 120.200 0.124 0.000 2.072 339 E HA -0.442 3.929 4.350 0.035 0.000 0.191 339 E C 2.326 178.867 176.600 -0.099 0.000 0.985 339 E CA 2.814 59.227 56.400 0.022 0.000 0.801 339 E CB -0.322 29.416 29.700 0.064 0.000 0.750 339 E HN -0.415 7.939 8.360 0.201 0.127 0.452 340 M N -0.395 119.114 119.600 -0.152 0.000 2.065 340 M HA -0.454 3.928 4.480 -0.163 0.000 0.259 340 M C 2.265 178.422 176.300 -0.238 0.000 1.071 340 M CA 4.418 59.574 55.300 -0.240 0.000 1.109 340 M CB -0.041 32.322 32.600 -0.395 0.000 1.313 340 M HN -0.561 7.564 8.290 -0.126 0.090 0.408 341 F N -2.648 117.198 119.950 -0.173 0.000 2.202 341 F HA -0.350 4.092 4.527 -0.141 0.000 0.301 341 F C 2.269 177.910 175.800 -0.266 0.000 1.082 341 F CA 2.988 60.861 58.000 -0.212 0.000 1.313 341 F CB -1.060 37.785 39.000 -0.259 0.000 1.024 341 F HN -0.493 7.542 8.300 -0.441 0.000 0.495 342 R N -1.250 119.135 120.500 -0.192 0.000 2.120 342 R HA -0.412 3.796 4.340 -0.219 0.000 0.234 342 R C 2.202 178.459 176.300 -0.072 0.000 1.123 342 R CA 3.648 59.628 56.100 -0.200 0.000 0.975 342 R CB -0.352 29.817 30.300 -0.218 0.000 0.866 342 R HN -0.140 7.857 8.270 -0.272 0.109 0.446 343 E N 0.309 120.474 120.200 -0.058 0.000 2.047 343 E HA -0.249 4.088 4.350 -0.022 0.000 0.191 343 E C 2.455 179.045 176.600 -0.015 0.000 0.987 343 E CA 3.146 59.527 56.400 -0.032 0.000 0.799 343 E CB -0.334 29.343 29.700 -0.040 0.000 0.752 343 E HN -0.314 7.875 8.360 -0.081 0.122 0.449 344 L N -1.923 119.298 121.223 -0.003 0.000 2.127 344 L HA -0.321 4.024 4.340 0.008 0.000 0.211 344 L C 2.546 179.424 176.870 0.013 0.000 1.089 344 L CA 2.800 57.652 54.840 0.020 0.000 0.757 344 L CB -1.407 40.695 42.059 0.071 0.000 0.899 344 L HN -0.404 7.822 8.230 -0.008 0.000 0.434 345 N N -1.946 116.757 118.700 0.005 0.000 2.416 345 N HA -0.149 4.588 4.740 -0.005 0.000 0.177 345 N C 2.158 177.667 175.510 -0.003 0.000 1.036 345 N CA 2.735 55.781 53.050 -0.007 0.000 0.901 345 N CB 0.081 38.554 38.487 -0.023 0.000 0.976 345 N HN -0.111 8.162 8.380 0.003 0.108 0.444 346 E N 1.573 121.771 120.200 -0.004 0.000 2.107 346 E HA -0.234 4.122 4.350 0.009 0.000 0.191 346 E C 1.394 177.996 176.600 0.004 0.000 0.982 346 E CA 3.084 59.486 56.400 0.003 0.000 0.809 346 E CB -0.018 29.683 29.700 0.001 0.000 0.756 346 E HN -0.650 7.528 8.360 -0.009 0.176 0.459 347 A N -0.434 122.387 122.820 0.001 0.000 1.872 347 A HA -0.167 4.155 4.320 0.002 0.000 0.214 347 A C 2.021 179.606 177.584 0.001 0.000 1.187 347 A CA 2.992 55.030 52.037 0.001 0.000 0.614 347 A CB -0.632 18.368 19.000 -0.001 0.000 0.826 347 A HN -0.343 7.807 8.150 -0.001 0.000 0.442 348 L N -2.091 119.132 121.223 -0.000 0.000 2.013 348 L HA -0.525 3.812 4.340 -0.004 0.000 0.212 348 L C 2.387 179.256 176.870 -0.001 0.000 1.073 348 L CA 3.237 58.075 54.840 -0.003 0.000 0.753 348 L CB -0.417 41.637 42.059 -0.008 0.000 0.890 348 L HN -0.597 7.633 8.230 -0.000 0.000 0.432 349 E N -2.183 118.019 120.200 0.003 0.000 2.153 349 E HA -0.362 3.994 4.350 0.010 0.000 0.194 349 E C 2.564 179.171 176.600 0.011 0.000 0.988 349 E CA 2.986 59.392 56.400 0.010 0.000 0.811 349 E CB 0.058 29.769 29.700 0.018 0.000 0.746 349 E HN -0.430 7.934 8.360 0.003 -0.002 0.466 350 L N -3.167 118.061 121.223 0.009 0.000 2.131 350 L HA -0.239 4.108 4.340 0.011 0.000 0.210 350 L C 0.329 177.203 176.870 0.007 0.000 1.092 350 L CA 2.803 57.648 54.840 0.008 0.000 0.759 350 L CB -0.269 41.793 42.059 0.006 0.000 0.903 350 L HN -0.507 7.596 8.230 0.007 0.132 0.435 351 K N -2.217 118.185 120.400 0.004 0.000 2.057 351 K HA -0.329 3.992 4.320 0.003 0.000 0.207 351 K C 2.486 179.089 176.600 0.005 0.000 1.049 351 K CA 2.861 59.149 56.287 0.003 0.000 0.931 351 K CB -0.155 32.345 32.500 -0.000 0.000 0.714 351 K HN -0.547 7.560 8.250 0.003 0.145 0.440 352 D N -1.391 119.013 120.400 0.006 0.000 2.264 352 D HA -0.158 4.487 4.640 0.008 0.000 0.208 352 D C 0.693 177.000 176.300 0.012 0.000 0.966 352 D CA 2.568 56.574 54.000 0.010 0.000 0.864 352 D CB 0.082 40.890 40.800 0.013 0.000 0.933 352 D HN -0.688 7.605 8.370 0.006 0.081 0.499 353 A N -1.907 120.920 122.820 0.012 0.000 2.684 353 A HA 0.201 4.529 4.320 0.013 0.000 0.288 353 A C -0.369 177.221 177.584 0.009 0.000 1.337 353 A CA -0.539 51.505 52.037 0.012 0.000 0.946 353 A CB 0.132 19.140 19.000 0.014 0.000 1.093 353 A HN -0.594 7.384 8.150 0.011 0.179 0.543 354 Q N 0.425 120.230 119.800 0.008 0.000 3.254 354 Q HA -0.031 4.312 4.340 0.006 0.000 0.315 354 Q C -1.102 174.902 176.000 0.006 0.000 1.405 354 Q CA -0.241 55.565 55.803 0.006 0.000 0.966 354 Q CB -1.285 27.456 28.738 0.005 0.000 1.706 354 Q HN -0.413 7.772 8.270 0.008 0.090 0.525 355 A N 0.000 122.824 122.820 0.007 0.000 2.254 355 A HA 0.000 4.324 4.320 0.006 0.000 0.244 355 A CA 0.000 52.041 52.037 0.006 0.000 0.836 355 A CB 0.000 19.004 19.000 0.007 0.000 0.831 355 A HN 0.000 8.085 8.150 0.007 0.069 0.486