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_J DATA FIRST_RESID 354 DATA SEQUENCE TYYLQVRGRE NFEILXKLKE SLELXELVPQ PLVDSYRQQQ QLLQR 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 354 T HA 0.000 nan 4.350 nan 0.000 0.228 354 T C 0.000 174.547 174.700 -0.256 0.000 1.109 354 T CA 0.000 62.048 62.100 -0.086 0.000 1.349 354 T CB 0.000 68.826 68.868 -0.070 0.000 0.612 355 Y N 0.955 121.167 120.300 -0.147 0.000 2.562 355 Y HA 0.678 5.228 4.550 0.000 0.000 0.345 355 Y C -1.158 174.599 175.900 -0.237 0.000 1.045 355 Y CA -1.206 56.858 58.100 -0.060 0.000 1.028 355 Y CB 1.758 40.203 38.460 -0.025 0.000 1.297 355 Y HN 0.593 nan 8.280 nan 0.000 0.463 356 Y N 2.716 123.127 120.300 0.184 0.000 2.350 356 Y HA 0.625 5.175 4.550 0.000 0.000 0.338 356 Y C -0.658 175.304 175.900 0.103 0.000 0.961 356 Y CA -1.098 57.070 58.100 0.112 0.000 1.100 356 Y CB 1.650 40.150 38.460 0.066 0.000 1.179 356 Y HN 0.441 nan 8.280 nan 0.000 0.454 357 L N 0.553 121.887 121.223 0.185 0.000 2.309 357 L HA 0.793 5.134 4.340 0.001 0.000 0.261 357 L C -1.160 175.795 176.870 0.142 0.000 1.021 357 L CA -1.158 53.767 54.840 0.143 0.000 0.823 357 L CB 1.951 44.064 42.059 0.090 0.000 1.366 357 L HN 0.525 nan 8.230 nan 0.000 0.423 358 Q N 0.764 120.627 119.800 0.106 0.000 2.377 358 Q HA 0.839 5.179 4.340 0.001 0.000 0.271 358 Q C -1.523 174.522 176.000 0.075 0.000 1.077 358 Q CA -1.071 54.782 55.803 0.083 0.000 0.820 358 Q CB 3.268 32.039 28.738 0.056 0.000 1.347 358 Q HN 0.641 nan 8.270 nan 0.000 0.444 359 V N 1.281 121.238 119.914 0.072 0.000 2.851 359 V HA 0.441 4.561 4.120 0.001 0.000 0.307 359 V C -1.399 174.725 176.094 0.049 0.000 1.129 359 V CA -0.750 61.594 62.300 0.075 0.000 0.932 359 V CB 2.199 34.096 31.823 0.123 0.000 1.024 359 V HN 0.805 nan 8.190 nan 0.000 0.426 360 R N 4.863 125.386 120.500 0.039 0.000 2.308 360 R HA 0.677 5.017 4.340 0.001 0.000 0.305 360 R C 0.024 176.348 176.300 0.040 0.000 1.053 360 R CA 0.847 56.962 56.100 0.025 0.000 0.957 360 R CB 1.007 31.318 30.300 0.018 0.000 1.022 360 R HN 1.960 nan 8.270 nan 0.000 0.461 361 G N 3.201 112.022 108.800 0.034 0.000 3.225 361 G HA2 -0.179 3.781 3.960 0.001 0.000 0.686 361 G HA3 -0.179 3.781 3.960 0.001 0.000 0.686 361 G C -0.109 174.844 174.900 0.089 0.000 1.105 361 G CA -0.092 45.038 45.100 0.049 0.000 0.831 361 G HN 0.759 nan 8.290 nan 0.000 0.578 362 R N 1.601 122.150 120.500 0.082 0.000 2.073 362 R HA -0.064 4.276 4.340 0.001 0.000 0.234 362 R C 2.310 178.714 176.300 0.172 0.000 1.134 362 R CA 2.598 58.782 56.100 0.141 0.000 0.952 362 R CB -0.460 29.897 30.300 0.095 0.000 0.850 362 R HN 0.803 nan 8.270 nan 0.000 0.433 363 E N -0.029 120.230 120.200 0.098 0.000 2.058 363 E HA -0.237 4.113 4.350 0.001 0.000 0.194 363 E C 1.422 178.060 176.600 0.064 0.000 0.997 363 E CA 1.770 58.210 56.400 0.067 0.000 0.801 363 E CB -0.211 29.513 29.700 0.041 0.000 0.746 363 E HN 0.367 nan 8.360 nan 0.000 0.450 364 N N -0.003 118.744 118.700 0.079 0.000 2.104 364 N HA -0.181 4.559 4.740 0.001 0.000 0.190 364 N C 1.590 177.163 175.510 0.103 0.000 1.024 364 N CA 1.299 54.393 53.050 0.074 0.000 0.853 364 N CB -0.644 37.888 38.487 0.075 0.000 1.008 364 N HN 0.262 nan 8.380 nan 0.000 0.424 365 F N 2.263 122.216 119.950 0.005 0.000 2.095 365 F HA -0.159 4.368 4.527 0.000 0.000 0.298 365 F C 2.037 177.839 175.800 0.003 0.000 1.104 365 F CA 1.547 59.550 58.000 0.006 0.000 1.232 365 F CB -0.347 38.658 39.000 0.009 0.000 0.987 365 F HN 0.082 nan 8.300 nan 0.000 0.475 366 E N 0.395 120.488 120.200 -0.179 0.000 2.106 366 E HA -0.190 4.161 4.350 0.001 0.000 0.192 366 E C 2.405 178.881 176.600 -0.206 0.000 0.984 366 E CA 1.566 57.803 56.400 -0.273 0.000 0.806 366 E CB -0.278 29.375 29.700 -0.077 0.000 0.750 366 E HN 0.500 nan 8.360 nan 0.000 0.458 367 I N 1.338 121.840 120.570 -0.112 0.000 2.179 367 I HA -0.211 3.959 4.170 0.001 0.000 0.242 367 I C 1.503 177.556 176.117 -0.108 0.000 1.088 367 I CA 0.669 61.919 61.300 -0.084 0.000 1.357 367 I CB -0.257 37.720 38.000 -0.038 0.000 1.051 367 I HN 0.018 nan 8.210 nan 0.000 0.409 371 L N 1.748 122.922 121.223 -0.082 0.000 2.093 371 L HA 0.059 4.399 4.340 0.001 0.000 0.208 371 L C 2.402 179.232 176.870 -0.066 0.000 1.085 371 L CA 1.606 56.407 54.840 -0.065 0.000 0.755 371 L CB -0.405 41.621 42.059 -0.056 0.000 0.904 371 L HN 0.211 nan 8.230 nan 0.000 0.435 372 K N 0.862 121.216 120.400 -0.075 0.000 2.032 372 K HA -0.271 4.049 4.320 0.001 0.000 0.209 372 K C 2.077 178.640 176.600 -0.063 0.000 1.048 372 K CA 1.873 58.119 56.287 -0.068 0.000 0.927 372 K CB -0.057 32.398 32.500 -0.074 0.000 0.712 372 K HN 0.300 nan 8.250 nan 0.000 0.441 373 E N 0.449 120.609 120.200 -0.068 0.000 2.049 373 E HA -0.235 4.115 4.350 0.001 0.000 0.198 373 E C 1.936 178.504 176.600 -0.055 0.000 1.007 373 E CA 2.055 58.420 56.400 -0.059 0.000 0.809 373 E CB -0.171 29.492 29.700 -0.061 0.000 0.749 373 E HN 0.466 nan 8.360 nan 0.000 0.450 374 S N 0.244 115.910 115.700 -0.058 0.000 2.382 374 S HA -0.149 4.321 4.470 0.001 0.000 0.228 374 S C 2.115 176.678 174.600 -0.061 0.000 1.027 374 S CA 1.110 59.274 58.200 -0.059 0.000 0.991 374 S CB -0.515 62.649 63.200 -0.059 0.000 0.823 374 S HN 0.334 nan 8.310 nan 0.000 0.469 375 L N 0.910 122.099 121.223 -0.057 0.000 2.109 375 L HA 0.030 4.371 4.340 0.001 0.000 0.207 375 L C 2.910 179.751 176.870 -0.049 0.000 1.086 375 L CA 1.461 56.268 54.840 -0.055 0.000 0.760 375 L CB -0.404 41.624 42.059 -0.053 0.000 0.910 375 L HN 0.398 nan 8.230 nan 0.000 0.437 376 E N -0.342 119.830 120.200 -0.046 0.000 2.122 376 E HA -0.004 4.347 4.350 0.001 0.000 0.190 376 E C 0.996 177.574 176.600 -0.037 0.000 0.977 376 E CA 0.068 56.445 56.400 -0.038 0.000 0.820 376 E CB 0.190 29.869 29.700 -0.036 0.000 0.770 376 E HN 0.320 nan 8.360 nan 0.000 0.462 380 L N 1.220 122.427 121.223 -0.027 0.000 2.591 380 L HA 0.231 4.571 4.340 0.001 0.000 0.228 380 L C 0.114 176.970 176.870 -0.024 0.000 1.133 380 L CA 0.211 55.037 54.840 -0.022 0.000 0.880 380 L CB 0.440 42.486 42.059 -0.021 0.000 1.033 380 L HN -0.103 nan 8.230 nan 0.000 0.450 381 V N 1.488 121.384 119.914 -0.031 0.000 2.383 381 V HA 0.243 4.363 4.120 0.001 0.000 0.275 381 V C -1.787 174.294 176.094 -0.022 0.000 1.036 381 V CA -1.512 60.769 62.300 -0.031 0.000 0.889 381 V CB 0.972 32.764 31.823 -0.051 0.000 0.985 381 V HN 0.071 nan 8.190 nan 0.000 0.459 382 P HA 0.084 nan 4.420 nan 0.000 0.269 382 P C 0.548 177.846 177.300 -0.003 0.000 1.215 382 P CA -0.206 62.890 63.100 -0.006 0.000 0.780 382 P CB 0.635 32.334 31.700 -0.002 0.000 0.898 383 Q N 3.562 123.363 119.800 0.001 0.000 2.181 383 Q HA -0.138 4.203 4.340 0.001 0.000 0.205 383 Q C -0.929 175.080 176.000 0.014 0.000 0.980 383 Q CA 2.402 58.208 55.803 0.006 0.000 0.862 383 Q CB -1.857 26.885 28.738 0.006 0.000 0.905 383 Q HN 0.393 nan 8.270 nan 0.000 0.429 384 P HA -0.082 nan 4.420 nan 0.000 0.219 384 P C 0.761 178.078 177.300 0.029 0.000 1.150 384 P CA 1.026 64.137 63.100 0.019 0.000 0.814 384 P CB -0.039 31.669 31.700 0.014 0.000 0.787 385 L N -1.608 119.631 121.223 0.026 0.000 2.217 385 L HA -0.080 4.260 4.340 0.001 0.000 0.211 385 L C 2.238 179.149 176.870 0.068 0.000 1.107 385 L CA 0.903 55.767 54.840 0.040 0.000 0.783 385 L CB -0.903 41.169 42.059 0.023 0.000 0.919 385 L HN -0.132 nan 8.230 nan 0.000 0.442 386 V N -0.033 119.908 119.914 0.046 0.000 2.307 386 V HA -0.262 3.859 4.120 0.001 0.000 0.245 386 V C 2.074 178.243 176.094 0.125 0.000 1.045 386 V CA 1.895 64.235 62.300 0.067 0.000 1.024 386 V CB -0.452 31.384 31.823 0.021 0.000 0.651 386 V HN 0.385 nan 8.190 nan 0.000 0.449 387 D N -0.011 120.434 120.400 0.075 0.000 2.104 387 D HA -0.174 4.467 4.640 0.001 0.000 0.194 387 D C 2.405 178.743 176.300 0.063 0.000 0.994 387 D CA 1.870 55.907 54.000 0.062 0.000 0.830 387 D CB -0.481 40.340 40.800 0.035 0.000 0.959 387 D HN 0.426 nan 8.370 nan 0.000 0.452 388 S N -0.945 114.793 115.700 0.063 0.000 2.382 388 S HA -0.240 4.230 4.470 0.001 0.000 0.228 388 S C 2.080 176.717 174.600 0.061 0.000 1.027 388 S CA 0.946 59.176 58.200 0.049 0.000 0.991 388 S CB -0.496 62.731 63.200 0.045 0.000 0.823 388 S HN 0.421 nan 8.310 nan 0.000 0.469 389 Y N 1.653 121.950 120.300 -0.005 0.000 2.200 389 Y HA 0.053 4.603 4.550 0.001 0.000 0.290 389 Y C 2.400 178.297 175.900 -0.006 0.000 1.137 389 Y CA 1.644 59.741 58.100 -0.006 0.000 1.163 389 Y CB -0.270 38.186 38.460 -0.006 0.000 0.988 389 Y HN 0.178 nan 8.280 nan 0.000 0.518 390 R N -0.477 120.079 120.500 0.093 0.000 2.092 390 R HA -0.162 4.178 4.340 0.001 0.000 0.231 390 R C 2.485 178.731 176.300 -0.090 0.000 1.119 390 R CA 1.395 57.498 56.100 0.004 0.000 0.970 390 R CB -0.454 29.911 30.300 0.109 0.000 0.864 390 R HN 0.280 nan 8.270 nan 0.000 0.440 391 Q N 0.508 120.275 119.800 -0.055 0.000 2.096 391 Q HA -0.239 4.101 4.340 0.001 0.000 0.204 391 Q C 2.096 178.037 176.000 -0.098 0.000 0.982 391 Q CA 1.955 57.724 55.803 -0.057 0.000 0.850 391 Q CB -0.231 28.489 28.738 -0.030 0.000 0.901 391 Q HN 0.521 nan 8.270 nan 0.000 0.422 392 Q N -0.670 119.043 119.800 -0.145 0.000 2.084 392 Q HA -0.232 4.108 4.340 0.001 0.000 0.202 392 Q C 2.138 178.019 176.000 -0.197 0.000 0.978 392 Q CA 1.523 57.228 55.803 -0.164 0.000 0.844 392 Q CB -0.059 28.566 28.738 -0.188 0.000 0.898 392 Q HN 0.410 nan 8.270 nan 0.000 0.426 393 Q N 0.421 120.044 119.800 -0.296 0.000 2.234 393 Q HA -0.197 4.143 4.340 0.001 0.000 0.206 393 Q C 1.808 177.733 176.000 -0.125 0.000 0.980 393 Q CA 1.445 57.104 55.803 -0.240 0.000 0.869 393 Q CB -0.183 28.399 28.738 -0.261 0.000 0.912 393 Q HN 0.611 nan 8.270 nan 0.000 0.436 394 Q N -0.225 119.514 119.800 -0.101 0.000 2.364 394 Q HA -0.031 4.310 4.340 0.001 0.000 0.207 394 Q C 1.736 177.703 176.000 -0.054 0.000 0.970 394 Q CA 0.566 56.332 55.803 -0.062 0.000 0.888 394 Q CB 0.083 28.792 28.738 -0.048 0.000 0.951 394 Q HN 0.390 nan 8.270 nan 0.000 0.469 395 L N -0.536 120.649 121.223 -0.064 0.000 2.529 395 L HA 0.058 4.399 4.340 0.001 0.000 0.223 395 L C 1.677 178.518 176.870 -0.048 0.000 1.113 395 L CA 0.293 55.103 54.840 -0.050 0.000 0.861 395 L CB 0.070 42.099 42.059 -0.049 0.000 1.012 395 L HN 0.203 nan 8.230 nan 0.000 0.461 396 L N -1.262 119.925 121.223 -0.060 0.000 2.500 396 L HA 0.180 4.520 4.340 0.001 0.000 0.219 396 L C 0.222 177.070 176.870 -0.037 0.000 1.057 396 L CA 0.237 55.046 54.840 -0.051 0.000 0.854 396 L CB 0.339 42.357 42.059 -0.067 0.000 1.078 396 L HN 0.207 nan 8.230 nan 0.000 0.480 397 Q N -1.137 118.641 119.800 -0.038 0.000 2.553 397 Q HA 0.477 4.817 4.340 0.001 0.000 0.293 397 Q C -0.849 175.138 176.000 -0.022 0.000 1.038 397 Q CA -0.683 55.105 55.803 -0.024 0.000 0.777 397 Q CB 2.050 30.777 28.738 -0.018 0.000 1.487 397 Q HN -0.020 nan 8.270 nan 0.000 0.426 398 R N 0.000 120.491 120.500 -0.015 0.000 2.786 398 R HA 0.000 4.340 4.340 0.001 0.000 0.208 398 R CA 0.000 56.092 56.100 -0.013 0.000 0.921 398 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535