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 1usd_1_A DATA FIRST_RESID 338 DATA SEQUENCE SSDYSDLQRV KQELMEEVKK ELQKVKEEII EAFVQELRKR GS 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 338 S HA 0.000 nan 4.470 nan 0.000 0.327 338 S C 0.000 174.606 174.600 0.009 0.000 1.055 338 S CA 0.000 58.205 58.200 0.008 0.000 1.107 338 S CB 0.000 63.206 63.200 0.010 0.000 0.593 339 S N 1.503 117.207 115.700 0.008 0.000 2.576 339 S HA 0.594 5.064 4.470 -0.000 0.000 0.276 339 S C -0.483 174.129 174.600 0.019 0.000 1.339 339 S CA -0.312 57.891 58.200 0.006 0.000 1.039 339 S CB 0.366 63.564 63.200 -0.004 0.000 0.902 339 S HN 0.759 nan 8.310 nan 0.000 0.516 340 D N 0.605 121.020 120.400 0.024 0.000 2.525 340 D HA 0.175 4.815 4.640 -0.000 0.000 0.249 340 D C 0.573 176.914 176.300 0.069 0.000 1.072 340 D CA -0.955 53.079 54.000 0.057 0.000 1.067 340 D CB 0.007 40.843 40.800 0.060 0.000 1.282 340 D HN 0.453 nan 8.370 nan 0.000 0.587 341 Y N 0.627 120.927 120.300 -0.000 0.000 2.224 341 Y HA -0.147 4.403 4.550 0.001 0.000 0.289 341 Y C 2.428 178.327 175.900 -0.000 0.000 1.146 341 Y CA 2.101 60.200 58.100 -0.000 0.000 1.182 341 Y CB -0.185 38.275 38.460 -0.000 0.000 0.983 341 Y HN 0.336 nan 8.280 nan 0.000 0.524 342 S N 0.106 115.856 115.700 0.084 0.000 2.383 342 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 342 S C 1.523 176.090 174.600 -0.056 0.000 1.030 342 S CA 1.543 59.754 58.200 0.018 0.000 1.002 342 S CB -0.343 62.882 63.200 0.041 0.000 0.829 342 S HN 0.550 nan 8.310 nan 0.000 0.467 343 D N 1.422 121.792 120.400 -0.050 0.000 2.123 343 D HA 0.011 4.650 4.640 -0.000 0.000 0.200 343 D C 1.949 178.189 176.300 -0.101 0.000 0.976 343 D CA 0.642 54.608 54.000 -0.056 0.000 0.831 343 D CB -0.361 40.418 40.800 -0.034 0.000 0.974 343 D HN 0.317 nan 8.370 nan 0.000 0.469 344 L N 0.731 121.854 121.223 -0.167 0.000 2.042 344 L HA -0.203 4.136 4.340 -0.000 0.000 0.210 344 L C 2.519 179.244 176.870 -0.242 0.000 1.076 344 L CA 1.050 55.754 54.840 -0.226 0.000 0.749 344 L CB -0.397 41.456 42.059 -0.342 0.000 0.893 344 L HN -0.010 nan 8.230 nan 0.000 0.432 345 Q N -0.279 119.346 119.800 -0.292 0.000 2.123 345 Q HA -0.180 4.159 4.340 -0.000 0.000 0.199 345 Q C 2.239 178.178 176.000 -0.103 0.000 0.966 345 Q CA 1.193 56.877 55.803 -0.197 0.000 0.845 345 Q CB -0.224 28.416 28.738 -0.162 0.000 0.907 345 Q HN 0.453 nan 8.270 nan 0.000 0.439 346 R N 0.190 120.640 120.500 -0.083 0.000 2.073 346 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 346 R C 2.146 178.417 176.300 -0.048 0.000 1.134 346 R CA 1.299 57.369 56.100 -0.050 0.000 0.952 346 R CB -0.012 30.265 30.300 -0.038 0.000 0.850 346 R HN 0.046 nan 8.270 nan 0.000 0.433 347 V N 1.771 121.650 119.914 -0.060 0.000 2.548 347 V HA -0.189 3.931 4.120 -0.000 0.000 0.249 347 V C 2.507 178.572 176.094 -0.048 0.000 1.055 347 V CA 1.640 63.910 62.300 -0.049 0.000 1.065 347 V CB -0.495 31.298 31.823 -0.049 0.000 0.681 347 V HN 0.368 nan 8.190 nan 0.000 0.462 348 K N 0.303 120.665 120.400 -0.064 0.000 2.032 348 K HA -0.245 4.075 4.320 -0.000 0.000 0.209 348 K C 2.159 178.736 176.600 -0.038 0.000 1.048 348 K CA 1.942 58.197 56.287 -0.054 0.000 0.927 348 K CB -0.173 32.285 32.500 -0.070 0.000 0.712 348 K HN 0.521 nan 8.250 nan 0.000 0.441 349 Q N 0.280 120.058 119.800 -0.037 0.000 2.084 349 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 349 Q C 2.055 178.042 176.000 -0.020 0.000 0.978 349 Q CA 1.681 57.469 55.803 -0.025 0.000 0.844 349 Q CB 0.019 28.744 28.738 -0.022 0.000 0.898 349 Q HN 0.435 nan 8.270 nan 0.000 0.426 350 E N 0.502 120.688 120.200 -0.022 0.000 2.077 350 E HA -0.176 4.173 4.350 -0.000 0.000 0.193 350 E C 2.065 178.655 176.600 -0.016 0.000 0.989 350 E CA 0.715 57.104 56.400 -0.018 0.000 0.800 350 E CB -0.078 29.611 29.700 -0.018 0.000 0.746 350 E HN 0.316 nan 8.360 nan 0.000 0.452 351 L N 0.399 121.611 121.223 -0.019 0.000 1.989 351 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 351 L C 2.527 179.388 176.870 -0.014 0.000 1.071 351 L CA 0.968 55.798 54.840 -0.017 0.000 0.749 351 L CB -0.209 41.838 42.059 -0.020 0.000 0.890 351 L HN 0.291 nan 8.230 nan 0.000 0.431 352 M N -0.870 118.722 119.600 -0.014 0.000 2.159 352 M HA -0.182 4.298 4.480 -0.000 0.000 0.263 352 M C 2.142 178.437 176.300 -0.009 0.000 1.063 352 M CA 1.460 56.753 55.300 -0.011 0.000 1.110 352 M CB -1.070 31.523 32.600 -0.011 0.000 1.374 352 M HN 0.199 nan 8.290 nan 0.000 0.411 353 E N 0.331 120.525 120.200 -0.009 0.000 2.077 353 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 353 E C 1.924 178.521 176.600 -0.006 0.000 0.989 353 E CA 1.086 57.482 56.400 -0.007 0.000 0.800 353 E CB -0.277 29.419 29.700 -0.007 0.000 0.746 353 E HN 0.617 nan 8.360 nan 0.000 0.452 354 E N 0.435 120.630 120.200 -0.007 0.000 2.072 354 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 354 E C 2.277 178.874 176.600 -0.005 0.000 0.985 354 E CA 0.886 57.282 56.400 -0.006 0.000 0.801 354 E CB 0.010 29.706 29.700 -0.007 0.000 0.750 354 E HN 0.012 nan 8.360 nan 0.000 0.452 355 V N 1.780 121.690 119.914 -0.006 0.000 2.287 355 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 355 V C 2.158 178.249 176.094 -0.005 0.000 1.053 355 V CA 1.887 64.184 62.300 -0.006 0.000 1.027 355 V CB -0.400 31.419 31.823 -0.007 0.000 0.646 355 V HN 0.194 nan 8.190 nan 0.000 0.447 356 K N 0.355 120.752 120.400 -0.005 0.000 2.032 356 K HA -0.212 4.107 4.320 -0.000 0.000 0.209 356 K C 2.537 179.136 176.600 -0.003 0.000 1.048 356 K CA 2.089 58.374 56.287 -0.004 0.000 0.927 356 K CB -0.407 32.091 32.500 -0.004 0.000 0.712 356 K HN 0.540 nan 8.250 nan 0.000 0.441 357 K N 1.631 122.030 120.400 -0.003 0.000 2.063 357 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 357 K C 1.876 178.475 176.600 -0.001 0.000 1.048 357 K CA 1.761 58.047 56.287 -0.002 0.000 0.928 357 K CB -0.579 31.920 32.500 -0.002 0.000 0.713 357 K HN 0.154 nan 8.250 nan 0.000 0.442 358 E N 0.330 120.529 120.200 -0.002 0.000 2.152 358 E HA -0.007 4.343 4.350 -0.000 0.000 0.192 358 E C 2.161 178.761 176.600 -0.001 0.000 0.983 358 E CA 0.920 57.319 56.400 -0.001 0.000 0.818 358 E CB -0.155 29.544 29.700 -0.002 0.000 0.758 358 E HN 0.584 nan 8.360 nan 0.000 0.467 359 L N 0.888 122.110 121.223 -0.002 0.000 2.093 359 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 359 L C 2.591 179.461 176.870 -0.001 0.000 1.085 359 L CA 0.897 55.736 54.840 -0.002 0.000 0.755 359 L CB -0.287 41.770 42.059 -0.003 0.000 0.904 359 L HN 0.036 nan 8.230 nan 0.000 0.435 360 Q N 0.402 120.202 119.800 0.000 0.000 2.046 360 Q HA -0.204 4.136 4.340 -0.000 0.000 0.200 360 Q C 2.628 178.631 176.000 0.004 0.000 0.975 360 Q CA 2.187 57.991 55.803 0.002 0.000 0.836 360 Q CB -0.422 28.317 28.738 0.002 0.000 0.896 360 Q HN 0.549 nan 8.270 nan 0.000 0.428 361 K N 0.667 121.069 120.400 0.004 0.000 2.009 361 K HA -0.107 4.213 4.320 -0.000 0.000 0.210 361 K C 2.181 178.785 176.600 0.007 0.000 1.049 361 K CA 1.705 57.995 56.287 0.005 0.000 0.929 361 K CB -1.435 31.067 32.500 0.004 0.000 0.714 361 K HN 0.146 nan 8.250 nan 0.000 0.440 362 V N 1.226 121.143 119.914 0.005 0.000 2.427 362 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 362 V C 2.681 178.780 176.094 0.008 0.000 1.051 362 V CA 2.622 64.926 62.300 0.006 0.000 1.048 362 V CB -0.251 31.574 31.823 0.003 0.000 0.666 362 V HN 0.740 nan 8.190 nan 0.000 0.456 363 K N -0.122 120.280 120.400 0.005 0.000 2.044 363 K HA -0.282 4.038 4.320 -0.000 0.000 0.210 363 K C 1.975 178.584 176.600 0.015 0.000 1.049 363 K CA 2.478 58.768 56.287 0.005 0.000 0.927 363 K CB -0.244 32.257 32.500 0.002 0.000 0.713 363 K HN 0.646 nan 8.250 nan 0.000 0.443 364 E N 0.240 120.450 120.200 0.016 0.000 2.106 364 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 364 E C 1.983 178.601 176.600 0.029 0.000 0.984 364 E CA 1.303 57.717 56.400 0.022 0.000 0.806 364 E CB 0.042 29.752 29.700 0.017 0.000 0.750 364 E HN 0.427 nan 8.360 nan 0.000 0.458 365 E N 0.734 120.948 120.200 0.024 0.000 2.085 365 E HA -0.201 4.148 4.350 -0.000 0.000 0.194 365 E C 2.103 178.727 176.600 0.040 0.000 0.994 365 E CA 0.966 57.382 56.400 0.027 0.000 0.801 365 E CB -0.115 29.596 29.700 0.019 0.000 0.743 365 E HN 0.283 nan 8.360 nan 0.000 0.453 366 I N 0.755 121.348 120.570 0.039 0.000 2.202 366 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 366 I C 2.362 178.537 176.117 0.097 0.000 1.091 366 I CA 1.037 62.368 61.300 0.050 0.000 1.368 366 I CB -0.174 37.839 38.000 0.021 0.000 1.058 366 I HN 0.106 nan 8.210 nan 0.000 0.410 367 I N 0.508 121.131 120.570 0.088 0.000 2.179 367 I HA -0.294 3.876 4.170 -0.000 0.000 0.242 367 I C 2.613 178.830 176.117 0.167 0.000 1.088 367 I CA 1.363 62.752 61.300 0.150 0.000 1.357 367 I CB -0.314 37.744 38.000 0.096 0.000 1.051 367 I HN 0.226 nan 8.210 nan 0.000 0.409 368 E N 1.543 121.798 120.200 0.092 0.000 2.085 368 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 368 E C 2.063 178.695 176.600 0.053 0.000 0.994 368 E CA 1.934 58.368 56.400 0.057 0.000 0.801 368 E CB -0.210 29.511 29.700 0.034 0.000 0.743 368 E HN 0.435 nan 8.360 nan 0.000 0.453 369 A N -0.292 122.573 122.820 0.075 0.000 1.930 369 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 369 A C 2.166 179.798 177.584 0.081 0.000 1.175 369 A CA 1.349 53.425 52.037 0.065 0.000 0.627 369 A CB -0.892 18.150 19.000 0.069 0.000 0.815 369 A HN 0.487 nan 8.150 nan 0.000 0.443 370 F N 0.668 120.618 119.950 -0.000 0.000 2.146 370 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 370 F C 2.051 177.851 175.800 -0.000 0.000 1.096 370 F CA 1.786 59.786 58.000 -0.000 0.000 1.275 370 F CB -0.392 38.608 39.000 -0.000 0.000 1.008 370 F HN 0.004 nan 8.300 nan 0.000 0.480 371 V N 0.645 120.375 119.914 -0.306 0.000 2.427 371 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 371 V C 2.468 178.411 176.094 -0.251 0.000 1.051 371 V CA 1.732 63.809 62.300 -0.371 0.000 1.048 371 V CB -0.705 31.040 31.823 -0.129 0.000 0.666 371 V HN 0.333 nan 8.190 nan 0.000 0.456 372 Q N -0.276 119.441 119.800 -0.139 0.000 2.124 372 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 372 Q C 2.251 178.186 176.000 -0.107 0.000 0.977 372 Q CA 1.522 57.270 55.803 -0.093 0.000 0.850 372 Q CB -0.231 28.480 28.738 -0.045 0.000 0.901 372 Q HN 0.641 nan 8.270 nan 0.000 0.429 373 E N 0.500 120.624 120.200 -0.126 0.000 2.107 373 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 373 E C 2.008 178.521 176.600 -0.145 0.000 0.982 373 E CA 0.568 56.908 56.400 -0.101 0.000 0.809 373 E CB -0.161 29.509 29.700 -0.050 0.000 0.756 373 E HN 0.267 nan 8.360 nan 0.000 0.459 374 L N -0.126 120.934 121.223 -0.272 0.000 2.093 374 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 374 L C 2.550 179.331 176.870 -0.148 0.000 1.085 374 L CA 1.078 55.775 54.840 -0.238 0.000 0.755 374 L CB -0.316 41.516 42.059 -0.379 0.000 0.904 374 L HN 0.072 nan 8.230 nan 0.000 0.435 375 R N 0.344 120.760 120.500 -0.140 0.000 2.081 375 R HA -0.173 4.166 4.340 -0.000 0.000 0.235 375 R C 2.290 178.551 176.300 -0.064 0.000 1.131 375 R CA 1.462 57.509 56.100 -0.089 0.000 0.960 375 R CB -0.138 30.116 30.300 -0.078 0.000 0.856 375 R HN 0.326 nan 8.270 nan 0.000 0.436 376 K N -0.231 120.132 120.400 -0.062 0.000 2.116 376 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 376 K C 1.939 178.517 176.600 -0.037 0.000 1.052 376 K CA 1.009 57.271 56.287 -0.042 0.000 0.952 376 K CB 0.135 32.613 32.500 -0.036 0.000 0.729 376 K HN 0.053 nan 8.250 nan 0.000 0.446 377 R N 0.406 120.880 120.500 -0.043 0.000 2.290 377 R HA 0.112 4.452 4.340 -0.000 0.000 0.197 377 R C 0.668 176.951 176.300 -0.030 0.000 0.913 377 R CA -0.043 56.038 56.100 -0.031 0.000 1.040 377 R CB 0.535 30.818 30.300 -0.027 0.000 0.992 377 R HN 0.084 nan 8.270 nan 0.000 0.500 378 G N 0.733 109.509 108.800 -0.039 0.000 2.257 378 G HA2 0.294 4.253 3.960 -0.000 0.000 0.235 378 G HA3 0.294 4.253 3.960 -0.000 0.000 0.235 378 G C -0.082 174.806 174.900 -0.021 0.000 1.225 378 G CA 0.772 45.853 45.100 -0.032 0.000 0.878 378 G HN 0.405 nan 8.290 nan 0.000 0.505 379 S N 0.000 115.691 115.700 -0.015 0.000 2.498 379 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 379 S CA 0.000 nan 58.200 nan 0.000 1.107 379 S CB 0.000 nan 63.200 nan 0.000 0.593 379 S HN 0.000 nan 8.310 nan 0.000 0.517