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 2wtt_1_D DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILXKLK ESLELXELVP QPLVDSYRQQ QQLLQRP 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 353 D HA 0.000 nan 4.640 nan 0.000 0.175 353 D C 0.000 176.216 176.300 -0.140 0.000 2.045 353 D CA 0.000 53.942 54.000 -0.097 0.000 0.868 353 D CB 0.000 40.762 40.800 -0.064 0.000 0.688 354 T N 1.930 116.320 114.554 -0.275 0.000 2.823 354 T HA 0.584 4.928 4.350 -0.010 0.000 0.279 354 T C -0.756 173.691 174.700 -0.421 0.000 0.998 354 T CA -0.294 61.660 62.100 -0.243 0.000 0.994 354 T CB 0.770 69.531 68.868 -0.178 0.000 0.960 354 T HN 0.137 nan 8.240 nan 0.000 0.448 355 Y N 0.816 121.035 120.300 -0.136 0.000 2.562 355 Y HA 0.612 5.164 4.550 0.003 0.000 0.343 355 Y C -0.624 175.162 175.900 -0.191 0.000 1.025 355 Y CA -1.070 56.987 58.100 -0.072 0.000 1.082 355 Y CB 1.551 39.994 38.460 -0.028 0.000 1.264 355 Y HN 0.572 nan 8.280 nan 0.000 0.478 356 Y N 1.377 121.787 120.300 0.183 0.000 2.509 356 Y HA 0.699 5.243 4.550 -0.010 0.000 0.341 356 Y C -0.842 175.124 175.900 0.110 0.000 1.038 356 Y CA -1.015 57.153 58.100 0.115 0.000 1.089 356 Y CB 2.170 40.672 38.460 0.070 0.000 1.241 356 Y HN 0.442 nan 8.280 nan 0.000 0.468 357 L N 2.950 124.333 121.223 0.267 0.000 2.482 357 L HA 0.449 4.783 4.340 -0.010 0.000 0.263 357 L C -1.534 175.438 176.870 0.169 0.000 0.957 357 L CA -0.540 54.402 54.840 0.170 0.000 0.836 357 L CB 2.082 44.209 42.059 0.113 0.000 1.324 357 L HN 0.660 nan 8.230 nan 0.000 0.406 358 Q N 3.910 123.783 119.800 0.122 0.000 2.282 358 Q HA 0.659 4.993 4.340 -0.010 0.000 0.260 358 Q C -2.044 174.011 176.000 0.092 0.000 0.964 358 Q CA -0.693 55.169 55.803 0.098 0.000 0.880 358 Q CB 2.233 31.009 28.738 0.062 0.000 1.286 358 Q HN 0.574 nan 8.270 nan 0.000 0.445 359 V N 3.950 123.924 119.914 0.101 0.000 2.531 359 V HA 0.488 4.602 4.120 -0.010 0.000 0.301 359 V C -0.404 175.730 176.094 0.068 0.000 1.034 359 V CA -0.936 61.429 62.300 0.108 0.000 0.865 359 V CB 1.523 33.468 31.823 0.203 0.000 0.995 359 V HN 0.821 nan 8.190 nan 0.000 0.424 360 R N 3.250 123.781 120.500 0.052 0.000 2.254 360 R HA 0.664 4.998 4.340 -0.010 0.000 0.318 360 R C 0.088 176.416 176.300 0.046 0.000 1.031 360 R CA 0.626 56.745 56.100 0.032 0.000 0.905 360 R CB 1.096 31.409 30.300 0.022 0.000 1.050 360 R HN 1.388 nan 8.270 nan 0.000 0.456 361 G N 3.898 112.723 108.800 0.040 0.000 3.435 361 G HA2 -0.132 3.823 3.960 -0.010 0.000 0.683 361 G HA3 -0.132 3.823 3.960 -0.010 0.000 0.683 361 G C 0.195 175.153 174.900 0.095 0.000 1.189 361 G CA -0.512 44.620 45.100 0.054 0.000 1.069 361 G HN 0.648 nan 8.290 nan 0.000 0.508 362 R N 0.981 121.528 120.500 0.078 0.000 2.103 362 R HA -0.124 4.210 4.340 -0.010 0.000 0.242 362 R C 2.269 178.671 176.300 0.169 0.000 1.142 362 R CA 2.321 58.496 56.100 0.125 0.000 0.960 362 R CB -0.254 30.091 30.300 0.075 0.000 0.858 362 R HN 0.831 nan 8.270 nan 0.000 0.439 363 E N -0.086 120.175 120.200 0.101 0.000 2.072 363 E HA -0.154 4.190 4.350 -0.010 0.000 0.191 363 E C 1.464 178.106 176.600 0.071 0.000 0.985 363 E CA 0.989 57.434 56.400 0.075 0.000 0.801 363 E CB 0.006 29.733 29.700 0.045 0.000 0.750 363 E HN 0.281 nan 8.360 nan 0.000 0.452 364 N N 0.198 118.948 118.700 0.083 0.000 2.289 364 N HA -0.155 4.579 4.740 -0.010 0.000 0.184 364 N C 1.521 177.091 175.510 0.100 0.000 1.016 364 N CA 0.802 53.895 53.050 0.072 0.000 0.872 364 N CB -0.415 38.114 38.487 0.071 0.000 0.973 364 N HN 0.235 nan 8.380 nan 0.000 0.433 365 F N 2.081 122.036 119.950 0.009 0.000 2.113 365 F HA -0.032 4.489 4.527 -0.011 0.000 0.297 365 F C 2.219 178.024 175.800 0.008 0.000 1.103 365 F CA 1.251 59.258 58.000 0.011 0.000 1.248 365 F CB -0.239 38.769 39.000 0.014 0.000 0.999 365 F HN -0.018 nan 8.300 nan 0.000 0.475 366 E N 0.444 120.589 120.200 -0.091 0.000 2.085 366 E HA -0.236 4.108 4.350 -0.010 0.000 0.194 366 E C 2.355 178.832 176.600 -0.204 0.000 0.994 366 E CA 1.812 58.099 56.400 -0.188 0.000 0.801 366 E CB -0.303 29.385 29.700 -0.020 0.000 0.743 366 E HN 0.497 nan 8.360 nan 0.000 0.453 367 I N 1.117 121.616 120.570 -0.117 0.000 2.142 367 I HA -0.231 3.933 4.170 -0.010 0.000 0.240 367 I C 1.558 177.600 176.117 -0.125 0.000 1.078 367 I CA 0.594 61.839 61.300 -0.092 0.000 1.343 367 I CB -0.206 37.768 38.000 -0.043 0.000 1.046 367 I HN 0.039 nan 8.210 nan 0.000 0.405 371 L N 2.370 123.539 121.223 -0.090 0.000 2.056 371 L HA -0.046 4.289 4.340 -0.010 0.000 0.207 371 L C 2.537 179.366 176.870 -0.069 0.000 1.078 371 L CA 1.232 56.030 54.840 -0.071 0.000 0.749 371 L CB -0.404 41.617 42.059 -0.062 0.000 0.901 371 L HN 0.181 nan 8.230 nan 0.000 0.433 372 K N 1.140 121.492 120.400 -0.080 0.000 2.097 372 K HA -0.246 4.069 4.320 -0.010 0.000 0.205 372 K C 1.900 178.463 176.600 -0.061 0.000 1.050 372 K CA 1.880 58.126 56.287 -0.068 0.000 0.938 372 K CB -0.016 32.440 32.500 -0.074 0.000 0.718 372 K HN 0.431 nan 8.250 nan 0.000 0.442 373 E N 0.801 120.960 120.200 -0.068 0.000 2.031 373 E HA -0.174 4.170 4.350 -0.010 0.000 0.193 373 E C 1.882 178.450 176.600 -0.053 0.000 0.994 373 E CA 1.997 58.363 56.400 -0.057 0.000 0.800 373 E CB -0.199 29.465 29.700 -0.059 0.000 0.752 373 E HN 0.390 nan 8.360 nan 0.000 0.447 374 S N 0.621 116.286 115.700 -0.058 0.000 2.399 374 S HA -0.149 4.316 4.470 -0.010 0.000 0.231 374 S C 2.118 176.682 174.600 -0.061 0.000 1.022 374 S CA 1.133 59.297 58.200 -0.060 0.000 0.983 374 S CB -0.553 62.608 63.200 -0.064 0.000 0.803 374 S HN 0.361 nan 8.310 nan 0.000 0.480 375 L N 0.724 121.914 121.223 -0.055 0.000 2.217 375 L HA 0.051 4.385 4.340 -0.010 0.000 0.211 375 L C 2.908 179.752 176.870 -0.043 0.000 1.107 375 L CA 1.344 56.154 54.840 -0.050 0.000 0.783 375 L CB -0.348 41.684 42.059 -0.044 0.000 0.919 375 L HN 0.400 nan 8.230 nan 0.000 0.442 376 E N -0.414 119.761 120.200 -0.041 0.000 2.102 376 E HA 0.026 4.370 4.350 -0.010 0.000 0.190 376 E C 0.987 177.567 176.600 -0.034 0.000 0.971 376 E CA -0.041 56.338 56.400 -0.034 0.000 0.821 376 E CB 0.244 29.925 29.700 -0.032 0.000 0.777 376 E HN 0.293 nan 8.360 nan 0.000 0.460 380 L N 1.574 122.783 121.223 -0.024 0.000 2.592 380 L HA 0.210 4.544 4.340 -0.010 0.000 0.227 380 L C 0.423 177.281 176.870 -0.020 0.000 1.127 380 L CA 0.277 55.106 54.840 -0.019 0.000 0.884 380 L CB 0.448 42.495 42.059 -0.020 0.000 1.065 380 L HN -0.122 nan 8.230 nan 0.000 0.457 381 V N 1.175 121.075 119.914 -0.024 0.000 2.432 381 V HA 0.244 4.358 4.120 -0.010 0.000 0.275 381 V C -1.854 174.232 176.094 -0.014 0.000 1.043 381 V CA -1.611 60.675 62.300 -0.023 0.000 0.925 381 V CB 0.808 32.608 31.823 -0.037 0.000 0.985 381 V HN 0.057 nan 8.190 nan 0.000 0.466 382 P HA 0.037 nan 4.420 nan 0.000 0.264 382 P C 0.564 177.865 177.300 0.002 0.000 1.183 382 P CA 0.021 63.120 63.100 -0.002 0.000 0.763 382 P CB 0.608 32.308 31.700 0.001 0.000 0.807 383 Q N 5.337 125.139 119.800 0.004 0.000 2.112 383 Q HA -0.161 4.173 4.340 -0.010 0.000 0.206 383 Q C -0.833 175.177 176.000 0.017 0.000 0.987 383 Q CA 2.528 58.336 55.803 0.009 0.000 0.858 383 Q CB -1.842 26.901 28.738 0.008 0.000 0.905 383 Q HN 0.407 nan 8.270 nan 0.000 0.420 384 P HA -0.103 nan 4.420 nan 0.000 0.220 384 P C 0.789 178.107 177.300 0.030 0.000 1.148 384 P CA 1.011 64.123 63.100 0.020 0.000 0.803 384 P CB -0.031 31.678 31.700 0.015 0.000 0.782 385 L N -1.633 119.607 121.223 0.029 0.000 2.217 385 L HA -0.076 4.258 4.340 -0.010 0.000 0.211 385 L C 2.143 179.054 176.870 0.069 0.000 1.107 385 L CA 0.909 55.774 54.840 0.042 0.000 0.783 385 L CB -0.529 41.545 42.059 0.025 0.000 0.919 385 L HN -0.118 nan 8.230 nan 0.000 0.442 386 V N -0.609 119.336 119.914 0.052 0.000 2.488 386 V HA -0.208 3.907 4.120 -0.010 0.000 0.246 386 V C 1.916 178.077 176.094 0.113 0.000 1.046 386 V CA 1.528 63.871 62.300 0.072 0.000 1.053 386 V CB -0.336 31.503 31.823 0.026 0.000 0.679 386 V HN 0.358 nan 8.190 nan 0.000 0.458 387 D N -0.108 120.334 120.400 0.069 0.000 2.117 387 D HA -0.154 4.480 4.640 -0.010 0.000 0.197 387 D C 2.406 178.741 176.300 0.058 0.000 0.987 387 D CA 1.747 55.781 54.000 0.057 0.000 0.829 387 D CB -0.355 40.465 40.800 0.033 0.000 0.961 387 D HN 0.369 nan 8.370 nan 0.000 0.460 388 S N -0.692 115.044 115.700 0.060 0.000 2.353 388 S HA -0.274 4.190 4.470 -0.010 0.000 0.222 388 S C 2.106 176.739 174.600 0.055 0.000 1.035 388 S CA 1.259 59.488 58.200 0.048 0.000 1.025 388 S CB -0.727 62.503 63.200 0.049 0.000 0.902 388 S HN 0.390 nan 8.310 nan 0.000 0.440 389 Y N 2.012 122.309 120.300 -0.004 0.000 2.139 389 Y HA -0.196 4.348 4.550 -0.011 0.000 0.282 389 Y C 2.360 178.258 175.900 -0.005 0.000 1.179 389 Y CA 2.229 60.327 58.100 -0.005 0.000 1.161 389 Y CB -0.345 38.112 38.460 -0.005 0.000 0.970 389 Y HN 0.245 nan 8.280 nan 0.000 0.511 390 R N -0.354 120.159 120.500 0.022 0.000 2.075 390 R HA -0.150 4.184 4.340 -0.010 0.000 0.232 390 R C 2.347 178.582 176.300 -0.107 0.000 1.126 390 R CA 1.428 57.498 56.100 -0.050 0.000 0.963 390 R CB -0.264 30.074 30.300 0.064 0.000 0.858 390 R HN 0.415 nan 8.270 nan 0.000 0.435 391 Q N 0.761 120.521 119.800 -0.067 0.000 2.124 391 Q HA -0.205 4.129 4.340 -0.010 0.000 0.202 391 Q C 2.020 177.958 176.000 -0.103 0.000 0.977 391 Q CA 1.551 57.316 55.803 -0.064 0.000 0.850 391 Q CB -0.097 28.620 28.738 -0.034 0.000 0.901 391 Q HN 0.521 nan 8.270 nan 0.000 0.429 392 Q N -0.033 119.677 119.800 -0.151 0.000 2.124 392 Q HA -0.149 4.186 4.340 -0.010 0.000 0.202 392 Q C 2.024 177.899 176.000 -0.210 0.000 0.977 392 Q CA 0.798 56.499 55.803 -0.170 0.000 0.850 392 Q CB 0.068 28.691 28.738 -0.191 0.000 0.901 392 Q HN 0.315 nan 8.270 nan 0.000 0.429 393 Q N 0.584 120.201 119.800 -0.305 0.000 2.226 393 Q HA -0.170 4.164 4.340 -0.010 0.000 0.204 393 Q C 1.716 177.636 176.000 -0.133 0.000 0.975 393 Q CA 1.195 56.846 55.803 -0.254 0.000 0.866 393 Q CB -0.114 28.450 28.738 -0.290 0.000 0.915 393 Q HN 0.537 nan 8.270 nan 0.000 0.440 394 Q N -0.130 119.606 119.800 -0.107 0.000 2.291 394 Q HA -0.078 4.256 4.340 -0.010 0.000 0.206 394 Q C 1.574 177.540 176.000 -0.056 0.000 0.976 394 Q CA 0.743 56.507 55.803 -0.066 0.000 0.875 394 Q CB 0.057 28.764 28.738 -0.052 0.000 0.927 394 Q HN 0.371 nan 8.270 nan 0.000 0.450 395 L N -0.986 120.198 121.223 -0.064 0.000 2.616 395 L HA 0.089 4.423 4.340 -0.010 0.000 0.229 395 L C 1.603 178.446 176.870 -0.046 0.000 1.110 395 L CA 0.041 54.851 54.840 -0.049 0.000 0.884 395 L CB 0.159 42.191 42.059 -0.045 0.000 1.115 395 L HN 0.133 nan 8.230 nan 0.000 0.481 396 L N -0.422 120.766 121.223 -0.058 0.000 2.357 396 L HA 0.171 4.505 4.340 -0.010 0.000 0.211 396 L C 0.639 177.488 176.870 -0.036 0.000 1.075 396 L CA 0.316 55.127 54.840 -0.049 0.000 0.830 396 L CB 0.110 42.130 42.059 -0.066 0.000 0.996 396 L HN 0.322 nan 8.230 nan 0.000 0.467 397 Q N -0.181 119.596 119.800 -0.038 0.000 2.522 397 Q HA 0.363 4.698 4.340 -0.010 0.000 0.285 397 Q C -1.119 174.866 176.000 -0.025 0.000 0.982 397 Q CA -0.799 54.989 55.803 -0.026 0.000 0.805 397 Q CB 1.976 30.702 28.738 -0.019 0.000 1.457 397 Q HN 0.045 nan 8.270 nan 0.000 0.394 398 R N 0.940 121.429 120.500 -0.018 0.000 2.694 398 R HA 0.449 4.783 4.340 -0.010 0.000 0.268 398 R C -1.701 174.591 176.300 -0.014 0.000 1.061 398 R CA -0.769 55.321 56.100 -0.016 0.000 1.133 398 R CB -0.195 30.098 30.300 -0.012 0.000 1.020 398 R HN 0.549 nan 8.270 nan 0.000 0.475 399 P HA 0.000 nan 4.420 nan 0.000 0.000 399 P CA 0.000 63.093 63.100 -0.011 0.000 0.000 399 P CB 0.000 31.693 31.700 -0.012 0.000 0.000