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_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 3.967 3.960 0.011 0.000 0.244 325 G C 0.000 174.902 174.900 0.003 0.000 0.946 325 G CA 0.000 45.110 45.100 0.017 0.000 0.502 326 E N 0.802 120.982 120.200 -0.033 0.000 2.431 326 E HA 0.301 4.620 4.350 -0.052 0.000 0.268 326 E C -1.333 175.028 176.600 -0.399 0.000 0.953 326 E CA -0.989 55.302 56.400 -0.182 0.000 0.810 326 E CB 2.713 32.215 29.700 -0.331 0.000 1.369 326 E HN -0.014 8.369 8.360 0.038 0.000 0.440 327 Y N -0.446 119.516 120.300 -0.564 0.000 2.352 327 Y HA 0.229 4.656 4.550 -0.204 0.000 0.339 327 Y C -0.414 175.078 175.900 -0.680 0.000 0.992 327 Y CA -0.304 57.550 58.100 -0.411 0.000 1.100 327 Y CB 0.942 39.275 38.460 -0.211 0.000 1.192 327 Y HN 0.110 8.222 8.280 -0.280 0.000 0.458 328 F N 3.068 123.059 119.950 0.068 0.000 2.561 328 F HA 0.259 4.820 4.527 0.058 0.000 0.321 328 F C -0.372 175.460 175.800 0.053 0.000 1.065 328 F CA -1.040 56.986 58.000 0.043 0.000 0.934 328 F CB 2.331 41.324 39.000 -0.012 0.000 1.215 328 F HN 0.114 8.468 8.300 0.090 0.000 0.471 329 T N 2.596 117.289 114.554 0.232 0.000 2.824 329 T HA 0.177 4.618 4.350 0.151 0.000 0.280 329 T C -0.614 174.157 174.700 0.119 0.000 0.995 329 T CA -0.101 62.090 62.100 0.151 0.000 1.009 329 T CB 0.878 69.813 68.868 0.112 0.000 0.955 329 T HN 0.137 8.531 8.240 0.257 0.000 0.452 330 L N 5.780 127.065 121.223 0.103 0.000 2.387 330 L HA 0.199 4.556 4.340 0.028 0.000 0.259 330 L C -1.304 175.640 176.870 0.123 0.000 1.050 330 L CA -0.504 54.370 54.840 0.057 0.000 0.922 330 L CB 0.606 42.646 42.059 -0.032 0.000 1.280 330 L HN 0.340 8.647 8.230 0.128 0.000 0.449 331 Q N 4.071 123.929 119.800 0.097 0.000 2.323 331 Q HA 0.047 4.463 4.340 0.126 0.000 0.257 331 Q C -0.660 175.408 176.000 0.113 0.000 1.022 331 Q CA -0.101 55.763 55.803 0.102 0.000 0.919 331 Q CB 0.382 29.154 28.738 0.056 0.000 1.220 331 Q HN 0.154 8.466 8.270 0.070 0.000 0.427 332 I N 3.719 124.400 120.570 0.184 0.000 2.562 332 I HA 0.143 4.399 4.170 0.143 0.000 0.301 332 I C -0.755 175.445 176.117 0.138 0.000 1.003 332 I CA -0.972 60.447 61.300 0.198 0.000 1.127 332 I CB 1.648 39.860 38.000 0.353 0.000 1.304 332 I HN 0.215 8.568 8.210 0.238 0.000 0.446 333 R N 4.606 125.172 120.500 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 31.479 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 2.310 111.141 108.800 0.051 0.000 2.384 334 G HA2 -0.186 3.797 3.960 0.038 0.000 0.200 334 G HA3 -0.186 3.819 3.960 0.076 0.000 0.200 334 G C -1.167 173.764 174.900 0.053 0.000 1.205 334 G CA -0.300 44.834 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 -0.575 119.973 120.500 0.079 0.000 3.359 335 R HA -0.003 4.383 4.340 0.076 0.000 0.098 335 R C 0.514 176.892 176.300 0.130 0.000 0.779 335 R CA 0.681 56.832 56.100 0.085 0.000 1.967 335 R CB 0.084 30.407 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 0.742 120.991 120.200 0.082 0.000 2.046 336 E HA -0.162 4.226 4.350 0.063 0.000 0.190 336 E C 1.846 178.474 176.600 0.047 0.000 0.982 336 E CA 2.766 59.200 56.400 0.057 0.000 0.800 336 E CB -0.130 29.582 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 -1.495 119.030 120.500 0.042 0.000 2.103 337 R HA -0.280 3.981 4.340 -0.132 0.000 0.242 337 R C 2.299 178.617 176.300 0.031 0.000 1.142 337 R CA 3.060 59.146 56.100 -0.023 0.000 0.960 337 R CB -0.538 29.779 30.300 0.027 0.000 0.858 337 R HN 0.225 8.527 8.270 0.054 0.000 0.439 338 F N -0.989 118.994 119.950 0.055 0.000 2.161 338 F HA -0.371 4.313 4.527 0.262 0.000 0.300 338 F C 1.212 177.066 175.800 0.089 0.000 1.089 338 F CA 3.531 61.610 58.000 0.132 0.000 1.282 338 F CB -0.173 38.887 39.000 0.100 0.000 1.010 338 F HN 0.195 8.680 8.300 0.314 0.003 0.485 339 E N -1.197 119.076 120.200 0.122 0.000 2.106 339 E HA -0.444 3.926 4.350 0.034 0.000 0.192 339 E C 2.331 178.869 176.600 -0.103 0.000 0.984 339 E CA 2.815 59.227 56.400 0.020 0.000 0.806 339 E CB -0.330 29.407 29.700 0.062 0.000 0.750 339 E HN -0.411 7.944 8.360 0.200 0.125 0.458 340 M N -0.431 119.075 119.600 -0.158 0.000 2.065 340 M HA -0.453 3.926 4.480 -0.168 0.000 0.259 340 M C 2.258 178.409 176.300 -0.248 0.000 1.071 340 M CA 4.409 59.561 55.300 -0.247 0.000 1.109 340 M CB -0.044 32.314 32.600 -0.404 0.000 1.313 340 M HN -0.567 7.554 8.290 -0.131 0.091 0.408 341 F N -2.627 117.217 119.950 -0.177 0.000 2.202 341 F HA -0.347 4.094 4.527 -0.143 0.000 0.301 341 F C 2.272 177.911 175.800 -0.268 0.000 1.082 341 F CA 2.970 60.840 58.000 -0.215 0.000 1.313 341 F CB -1.062 37.779 39.000 -0.264 0.000 1.024 341 F HN -0.504 7.525 8.300 -0.451 0.000 0.495 342 R N -1.252 119.131 120.500 -0.195 0.000 2.120 342 R HA -0.407 3.806 4.340 -0.212 0.000 0.234 342 R C 2.204 178.461 176.300 -0.072 0.000 1.123 342 R CA 3.652 59.634 56.100 -0.196 0.000 0.975 342 R CB -0.355 29.818 30.300 -0.213 0.000 0.866 342 R HN -0.156 7.836 8.270 -0.277 0.112 0.446 343 E N 0.355 120.519 120.200 -0.059 0.000 2.047 343 E HA -0.245 4.091 4.350 -0.022 0.000 0.191 343 E C 2.454 179.044 176.600 -0.016 0.000 0.987 343 E CA 3.139 59.520 56.400 -0.032 0.000 0.799 343 E CB -0.329 29.346 29.700 -0.041 0.000 0.752 343 E HN -0.327 7.860 8.360 -0.083 0.123 0.449 344 L N -1.898 119.324 121.223 -0.003 0.000 2.127 344 L HA -0.321 4.025 4.340 0.009 0.000 0.211 344 L C 2.553 179.432 176.870 0.014 0.000 1.089 344 L CA 2.807 57.660 54.840 0.020 0.000 0.757 344 L CB -1.395 40.708 42.059 0.073 0.000 0.899 344 L HN -0.392 7.832 8.230 -0.009 0.000 0.434 345 N N -1.527 117.176 118.700 0.006 0.000 2.416 345 N HA -0.149 4.588 4.740 -0.005 0.000 0.177 345 N C 2.439 177.947 175.510 -0.002 0.000 1.036 345 N CA 2.675 55.721 53.050 -0.006 0.000 0.901 345 N CB 0.045 38.519 38.487 -0.022 0.000 0.976 345 N HN -0.062 8.212 8.380 0.003 0.108 0.444 346 E N 1.905 122.103 120.200 -0.003 0.000 2.107 346 E HA -0.226 4.129 4.350 0.009 0.000 0.191 346 E C 1.641 178.243 176.600 0.004 0.000 0.982 346 E CA 3.170 59.572 56.400 0.003 0.000 0.809 346 E CB 0.030 29.731 29.700 0.001 0.000 0.756 346 E HN -0.148 8.031 8.360 -0.009 0.176 0.459 347 A N -0.454 122.366 122.820 0.001 0.000 1.872 347 A HA -0.158 4.163 4.320 0.002 0.000 0.214 347 A C 2.023 179.608 177.584 0.001 0.000 1.187 347 A CA 2.986 55.023 52.037 0.001 0.000 0.614 347 A CB -0.618 18.382 19.000 -0.000 0.000 0.826 347 A HN -0.316 7.834 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 -0.515 3.823 4.340 -0.003 0.000 0.212 348 L C 2.368 179.238 176.870 -0.000 0.000 1.073 348 L CA 3.222 58.060 54.840 -0.003 0.000 0.753 348 L CB -0.398 41.657 42.059 -0.008 0.000 0.890 348 L HN -0.605 7.625 8.230 0.000 0.000 0.432 349 E N -2.111 118.091 120.200 0.004 0.000 2.153 349 E HA -0.362 3.994 4.350 0.010 0.000 0.194 349 E C 2.562 179.169 176.600 0.011 0.000 0.988 349 E CA 2.990 59.397 56.400 0.011 0.000 0.811 349 E CB 0.065 29.776 29.700 0.019 0.000 0.746 349 E HN -0.430 7.932 8.360 0.003 0.000 0.466 350 L N -3.092 118.136 121.223 0.009 0.000 2.131 350 L HA -0.164 4.182 4.340 0.011 0.000 0.210 350 L C 1.078 177.952 176.870 0.007 0.000 1.092 350 L CA 3.050 57.895 54.840 0.008 0.000 0.759 350 L CB -0.275 41.788 42.059 0.006 0.000 0.903 350 L HN -0.484 7.625 8.230 0.007 0.126 0.435 351 K N -1.086 119.317 120.400 0.004 0.000 2.057 351 K HA -0.281 4.041 4.320 0.003 0.000 0.207 351 K C 1.874 178.477 176.600 0.005 0.000 1.049 351 K CA 3.062 59.351 56.287 0.003 0.000 0.931 351 K CB -0.220 32.279 32.500 -0.000 0.000 0.714 351 K HN -0.452 7.658 8.250 0.003 0.143 0.440 352 D N -1.676 118.727 120.400 0.006 0.000 2.264 352 D HA -0.187 4.458 4.640 0.008 0.000 0.208 352 D C 0.052 176.360 176.300 0.013 0.000 0.966 352 D CA 2.283 56.289 54.000 0.010 0.000 0.864 352 D CB -0.248 40.560 40.800 0.014 0.000 0.933 352 D HN -0.451 7.841 8.370 0.006 0.081 0.499 353 A N -2.464 120.363 122.820 0.012 0.000 2.684 353 A HA 0.171 4.499 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 -0.033 18.976 19.000 0.014 0.000 1.093 353 A HN -0.868 7.107 8.150 0.011 0.182 0.543 354 Q N 0.430 120.234 119.800 0.008 0.000 3.254 354 Q HA -0.031 4.313 4.340 0.006 0.000 0.315 354 Q C -1.100 174.904 176.000 0.006 0.000 1.405 354 Q CA -0.242 55.565 55.803 0.006 0.000 0.966 354 Q CB -1.277 27.464 28.738 0.005 0.000 1.706 354 Q HN -0.411 7.775 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 0.069 0.486