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_D 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 0.012 0.000 0.244 325 G C 0.000 174.903 174.900 0.005 0.000 0.946 325 G CA 0.000 45.111 45.100 0.018 0.000 0.502 326 E N 0.796 120.978 120.200 -0.031 0.000 2.431 326 E HA 0.301 4.622 4.350 -0.049 0.000 0.268 326 E C -1.333 175.031 176.600 -0.394 0.000 0.953 326 E CA -0.987 55.306 56.400 -0.178 0.000 0.810 326 E CB 2.705 32.210 29.700 -0.324 0.000 1.369 326 E HN -0.013 8.371 8.360 0.040 0.000 0.440 327 Y N -0.446 119.517 120.300 -0.563 0.000 2.352 327 Y HA 0.229 4.657 4.550 -0.204 0.000 0.339 327 Y C -0.417 175.072 175.900 -0.684 0.000 0.992 327 Y CA -0.305 57.548 58.100 -0.412 0.000 1.100 327 Y CB 0.942 39.275 38.460 -0.212 0.000 1.192 327 Y HN 0.110 8.222 8.280 -0.281 0.000 0.458 328 F N 3.094 123.085 119.950 0.068 0.000 2.561 328 F HA 0.258 4.820 4.527 0.057 0.000 0.321 328 F C -0.366 175.466 175.800 0.053 0.000 1.065 328 F CA -1.038 56.988 58.000 0.043 0.000 0.934 328 F CB 2.319 41.312 39.000 -0.012 0.000 1.215 328 F HN 0.115 8.468 8.300 0.088 0.000 0.471 329 T N 2.627 117.320 114.554 0.231 0.000 2.824 329 T HA 0.177 4.618 4.350 0.151 0.000 0.280 329 T C -0.610 174.162 174.700 0.120 0.000 0.995 329 T CA -0.099 62.092 62.100 0.151 0.000 1.009 329 T CB 0.872 69.807 68.868 0.112 0.000 0.955 329 T HN 0.138 8.531 8.240 0.255 0.000 0.452 330 L N 5.807 127.093 121.223 0.104 0.000 2.387 330 L HA 0.199 4.557 4.340 0.030 0.000 0.259 330 L C -1.306 175.638 176.870 0.124 0.000 1.050 330 L CA -0.509 54.366 54.840 0.058 0.000 0.922 330 L CB 0.606 42.646 42.059 -0.031 0.000 1.280 330 L HN 0.341 8.648 8.230 0.128 0.000 0.449 331 Q N 4.070 123.929 119.800 0.098 0.000 2.323 331 Q HA 0.047 4.462 4.340 0.126 0.000 0.257 331 Q C -0.662 175.406 176.000 0.114 0.000 1.022 331 Q CA -0.100 55.765 55.803 0.102 0.000 0.919 331 Q CB 0.386 29.157 28.738 0.056 0.000 1.220 331 Q HN 0.154 8.466 8.270 0.071 0.000 0.427 332 I N 3.717 124.397 120.570 0.185 0.000 2.562 332 I HA 0.143 4.399 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 -0.976 60.443 61.300 0.199 0.000 1.127 332 I CB 1.656 39.868 38.000 0.354 0.000 1.304 332 I HN 0.215 8.568 8.210 0.238 0.000 0.446 333 R N 4.577 125.143 120.500 0.110 0.000 2.457 333 R HA 0.204 4.567 4.340 0.038 0.000 0.284 333 R C -0.098 176.251 176.300 0.081 0.000 1.024 333 R CA 0.021 56.161 56.100 0.067 0.000 1.025 333 R CB 1.150 31.480 30.300 0.049 0.000 1.063 333 R HN 0.405 8.745 8.270 0.116 0.000 0.493 334 G N 2.339 111.170 108.800 0.051 0.000 2.384 334 G HA2 -0.187 3.796 3.960 0.038 0.000 0.200 334 G HA3 -0.187 3.818 3.960 0.076 0.000 0.200 334 G C -1.168 173.763 174.900 0.053 0.000 1.205 334 G CA -0.298 44.836 45.100 0.056 0.000 1.116 334 G HN 0.220 8.525 8.290 0.026 0.000 0.547 335 R N -0.564 119.983 120.500 0.079 0.000 3.359 335 R HA -0.002 4.384 4.340 0.076 0.000 0.098 335 R C 0.517 176.895 176.300 0.130 0.000 0.779 335 R CA 0.681 56.832 56.100 0.085 0.000 1.967 335 R CB 0.081 30.405 30.300 0.040 0.000 1.617 335 R HN 0.155 8.474 8.270 0.082 0.000 0.469 336 E N 0.742 120.992 120.200 0.082 0.000 2.046 336 E HA -0.165 4.223 4.350 0.063 0.000 0.190 336 E C 1.849 178.477 176.600 0.047 0.000 0.982 336 E CA 2.783 59.217 56.400 0.057 0.000 0.800 336 E CB -0.133 29.580 29.700 0.021 0.000 0.756 336 E HN 0.293 8.690 8.360 0.061 0.000 0.449 337 R N -1.503 119.022 120.500 0.042 0.000 2.103 337 R HA -0.280 3.981 4.340 -0.132 0.000 0.242 337 R C 2.300 178.618 176.300 0.031 0.000 1.142 337 R CA 3.062 59.148 56.100 -0.024 0.000 0.960 337 R CB -0.539 29.777 30.300 0.027 0.000 0.858 337 R HN 0.226 8.528 8.270 0.053 0.000 0.439 338 F N -0.989 118.994 119.950 0.054 0.000 2.161 338 F HA -0.371 4.311 4.527 0.260 0.000 0.300 338 F C 1.215 177.068 175.800 0.089 0.000 1.089 338 F CA 3.530 61.609 58.000 0.132 0.000 1.282 338 F CB -0.175 38.885 39.000 0.100 0.000 1.010 338 F HN 0.194 8.678 8.300 0.313 0.003 0.485 339 E N -1.189 119.083 120.200 0.121 0.000 2.072 339 E HA -0.447 3.922 4.350 0.032 0.000 0.191 339 E C 2.332 178.870 176.600 -0.104 0.000 0.985 339 E CA 2.824 59.236 56.400 0.019 0.000 0.801 339 E CB -0.330 29.407 29.700 0.061 0.000 0.750 339 E HN -0.411 7.944 8.360 0.199 0.125 0.452 340 M N -0.446 119.059 119.600 -0.158 0.000 2.065 340 M HA -0.456 3.923 4.480 -0.168 0.000 0.259 340 M C 2.264 178.414 176.300 -0.249 0.000 1.071 340 M CA 4.407 59.558 55.300 -0.248 0.000 1.109 340 M CB -0.048 32.309 32.600 -0.404 0.000 1.313 340 M HN -0.564 7.558 8.290 -0.131 0.089 0.408 341 F N -2.649 117.195 119.950 -0.176 0.000 2.202 341 F HA -0.347 4.094 4.527 -0.143 0.000 0.301 341 F C 2.273 177.912 175.800 -0.268 0.000 1.082 341 F CA 2.961 60.832 58.000 -0.215 0.000 1.313 341 F CB -1.064 37.778 39.000 -0.263 0.000 1.024 341 F HN -0.507 7.521 8.300 -0.452 0.000 0.495 342 R N -1.240 119.143 120.500 -0.195 0.000 2.120 342 R HA -0.408 3.805 4.340 -0.212 0.000 0.234 342 R C 2.198 178.455 176.300 -0.072 0.000 1.123 342 R CA 3.654 59.636 56.100 -0.197 0.000 0.975 342 R CB -0.354 29.818 30.300 -0.213 0.000 0.866 342 R HN -0.157 7.834 8.270 -0.277 0.112 0.446 343 E N 0.354 120.519 120.200 -0.059 0.000 2.047 343 E HA -0.247 4.090 4.350 -0.022 0.000 0.191 343 E C 2.457 179.047 176.600 -0.016 0.000 0.987 343 E CA 3.140 59.521 56.400 -0.032 0.000 0.799 343 E CB -0.335 29.340 29.700 -0.041 0.000 0.752 343 E HN -0.317 7.870 8.360 -0.083 0.123 0.449 344 L N -1.900 119.321 121.223 -0.003 0.000 2.127 344 L HA -0.320 4.026 4.340 0.009 0.000 0.211 344 L C 2.540 179.418 176.870 0.014 0.000 1.089 344 L CA 2.806 57.659 54.840 0.021 0.000 0.757 344 L CB -1.381 40.722 42.059 0.074 0.000 0.899 344 L HN -0.399 7.826 8.230 -0.009 0.000 0.434 345 N N -1.531 117.172 118.700 0.006 0.000 2.416 345 N HA -0.151 4.586 4.740 -0.005 0.000 0.177 345 N C 2.453 177.962 175.510 -0.002 0.000 1.036 345 N CA 2.671 55.718 53.050 -0.006 0.000 0.901 345 N CB 0.037 38.511 38.487 -0.022 0.000 0.976 345 N HN -0.065 8.208 8.380 0.003 0.108 0.444 346 E N 1.901 122.099 120.200 -0.003 0.000 2.107 346 E HA -0.228 4.127 4.350 0.009 0.000 0.191 346 E C 1.636 178.239 176.600 0.004 0.000 0.982 346 E CA 3.169 59.571 56.400 0.003 0.000 0.809 346 E CB 0.032 29.733 29.700 0.001 0.000 0.756 346 E HN -0.151 8.027 8.360 -0.009 0.176 0.459 347 A N -0.411 122.410 122.820 0.001 0.000 1.872 347 A HA -0.164 4.157 4.320 0.002 0.000 0.214 347 A C 2.015 179.600 177.584 0.001 0.000 1.187 347 A CA 2.999 55.037 52.037 0.001 0.000 0.614 347 A CB -0.634 18.366 19.000 -0.000 0.000 0.826 347 A HN -0.339 7.810 8.150 -0.001 0.000 0.442 348 L N -2.111 119.112 121.223 0.000 0.000 2.013 348 L HA -0.522 3.816 4.340 -0.003 0.000 0.212 348 L C 2.384 179.254 176.870 -0.000 0.000 1.073 348 L CA 3.231 58.069 54.840 -0.003 0.000 0.753 348 L CB -0.411 41.643 42.059 -0.008 0.000 0.890 348 L HN -0.603 7.627 8.230 0.000 0.000 0.432 349 E N -2.156 118.046 120.200 0.004 0.000 2.153 349 E HA -0.361 3.995 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 2.983 59.389 56.400 0.011 0.000 0.811 349 E CB 0.064 29.775 29.700 0.019 0.000 0.746 349 E HN -0.439 7.925 8.360 0.003 -0.002 0.466 350 L N -3.104 118.124 121.223 0.009 0.000 2.131 350 L HA -0.166 4.180 4.340 0.011 0.000 0.210 350 L C 1.088 177.962 176.870 0.007 0.000 1.092 350 L CA 3.072 57.917 54.840 0.008 0.000 0.759 350 L CB -0.292 41.770 42.059 0.006 0.000 0.903 350 L HN -0.483 7.623 8.230 0.007 0.128 0.435 351 K N -0.950 119.453 120.400 0.004 0.000 2.026 351 K HA -0.299 4.022 4.320 0.003 0.000 0.208 351 K C 2.125 178.728 176.600 0.005 0.000 1.048 351 K CA 2.961 59.249 56.287 0.003 0.000 0.929 351 K CB -0.032 32.468 32.500 -0.000 0.000 0.713 351 K HN -0.469 7.643 8.250 0.003 0.141 0.439 352 D N -0.833 119.571 120.400 0.006 0.000 2.264 352 D HA -0.174 4.471 4.640 0.008 0.000 0.208 352 D C 0.385 176.693 176.300 0.013 0.000 0.966 352 D CA 2.583 56.589 54.000 0.010 0.000 0.864 352 D CB 0.079 40.888 40.800 0.014 0.000 0.933 352 D HN -0.612 7.682 8.370 0.006 0.080 0.499 353 A N -2.503 120.324 122.820 0.012 0.000 2.684 353 A HA 0.170 4.498 4.320 0.014 0.000 0.288 353 A C -0.322 177.268 177.584 0.009 0.000 1.337 353 A CA -0.204 51.841 52.037 0.012 0.000 0.946 353 A CB -0.023 18.985 19.000 0.014 0.000 1.093 353 A HN -0.871 7.103 8.150 0.011 0.182 0.543 354 Q N 0.439 120.243 119.800 0.008 0.000 3.254 354 Q HA -0.031 4.313 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 -0.256 55.551 55.803 0.006 0.000 0.966 354 Q CB -1.265 27.476 28.738 0.005 0.000 1.706 354 Q HN -0.404 7.782 8.270 0.008 0.089 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 19.005 19.000 0.007 0.000 0.831 355 A HN 0.000 8.085 8.150 0.008 0.070 0.486