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_P DATA FIRST_RESID 356 DATA SEQUENCE YLQVRGRENF EILXKLKESL ELXELVPQPL VDSYRQQQQL LQR 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 356 Y HA 0.000 nan 4.550 nan 0.000 0.201 356 Y C 0.000 175.914 175.900 0.024 0.000 1.272 356 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 356 Y CB 0.000 38.469 38.460 0.016 0.000 1.050 357 L N 2.800 124.114 121.223 0.153 0.000 2.588 357 L HA 0.558 4.898 4.340 0.000 0.000 0.263 357 L C -1.675 175.252 176.870 0.096 0.000 0.935 357 L CA -0.436 54.467 54.840 0.104 0.000 0.891 357 L CB 2.266 44.368 42.059 0.071 0.000 1.318 357 L HN 0.744 nan 8.230 nan 0.000 0.409 358 Q N 2.617 122.462 119.800 0.076 0.000 2.259 358 Q HA 0.694 5.034 4.340 0.000 0.000 0.249 358 Q C -1.593 174.447 176.000 0.066 0.000 0.914 358 Q CA -0.530 55.310 55.803 0.062 0.000 0.904 358 Q CB 1.876 30.638 28.738 0.040 0.000 1.213 358 Q HN 0.645 nan 8.270 nan 0.000 0.428 359 V N 1.940 121.896 119.914 0.069 0.000 2.733 359 V HA 0.700 4.820 4.120 0.000 0.000 0.306 359 V C -0.552 175.573 176.094 0.051 0.000 1.084 359 V CA -0.707 61.645 62.300 0.087 0.000 0.905 359 V CB 1.786 33.717 31.823 0.178 0.000 1.010 359 V HN 0.831 nan 8.190 nan 0.000 0.424 360 R N 1.946 122.473 120.500 0.045 0.000 2.387 360 R HA 0.880 5.220 4.340 0.000 0.000 0.314 360 R C 0.353 176.676 176.300 0.037 0.000 0.958 360 R CA -0.117 55.997 56.100 0.022 0.000 0.846 360 R CB 1.234 31.542 30.300 0.014 0.000 1.147 360 R HN 2.460 nan 8.270 nan 0.000 0.447 361 G N 1.346 110.162 108.800 0.027 0.000 3.363 361 G HA2 -0.086 3.875 3.960 0.000 0.000 0.685 361 G HA3 -0.086 3.875 3.960 0.000 0.000 0.685 361 G C 0.407 175.357 174.900 0.084 0.000 1.199 361 G CA 0.157 45.284 45.100 0.044 0.000 0.946 361 G HN 1.018 nan 8.290 nan 0.000 0.558 362 R N 1.271 121.811 120.500 0.066 0.000 2.080 362 R HA -0.108 4.232 4.340 0.000 0.000 0.236 362 R C 2.263 178.665 176.300 0.171 0.000 1.137 362 R CA 2.144 58.314 56.100 0.117 0.000 0.943 362 R CB -0.316 30.024 30.300 0.067 0.000 0.846 362 R HN 0.746 nan 8.270 nan 0.000 0.431 363 E N 0.536 120.796 120.200 0.100 0.000 2.026 363 E HA -0.299 4.051 4.350 0.000 0.000 0.206 363 E C 1.507 178.154 176.600 0.078 0.000 1.028 363 E CA 2.296 58.741 56.400 0.075 0.000 0.845 363 E CB -0.387 29.341 29.700 0.046 0.000 0.772 363 E HN 0.538 nan 8.360 nan 0.000 0.462 364 N N 0.116 118.864 118.700 0.079 0.000 2.049 364 N HA -0.244 4.496 4.740 0.000 0.000 0.198 364 N C 1.746 177.310 175.510 0.089 0.000 1.030 364 N CA 1.943 55.036 53.050 0.071 0.000 0.870 364 N CB -0.633 37.901 38.487 0.078 0.000 1.045 364 N HN 0.251 nan 8.380 nan 0.000 0.434 365 F N 1.705 121.655 119.950 0.001 0.000 2.120 365 F HA -0.173 4.354 4.527 -0.000 0.000 0.300 365 F C 2.006 177.805 175.800 -0.001 0.000 1.095 365 F CA 1.473 59.473 58.000 0.001 0.000 1.249 365 F CB -0.214 38.787 39.000 0.002 0.000 0.995 365 F HN 0.101 nan 8.300 nan 0.000 0.480 366 E N 0.451 120.566 120.200 -0.142 0.000 2.072 366 E HA -0.187 4.163 4.350 0.000 0.000 0.191 366 E C 2.412 178.896 176.600 -0.194 0.000 0.985 366 E CA 1.605 57.869 56.400 -0.226 0.000 0.801 366 E CB -0.276 29.399 29.700 -0.041 0.000 0.750 366 E HN 0.484 nan 8.360 nan 0.000 0.452 367 I N 1.389 121.897 120.570 -0.103 0.000 2.163 367 I HA -0.235 3.935 4.170 0.000 0.000 0.243 367 I C 1.533 177.585 176.117 -0.108 0.000 1.085 367 I CA 0.724 61.977 61.300 -0.079 0.000 1.347 367 I CB -0.277 37.702 38.000 -0.036 0.000 1.044 367 I HN 0.035 nan 8.210 nan 0.000 0.408 371 L N 2.373 123.545 121.223 -0.085 0.000 2.093 371 L HA -0.052 4.288 4.340 0.000 0.000 0.208 371 L C 2.500 179.330 176.870 -0.066 0.000 1.085 371 L CA 1.218 56.019 54.840 -0.066 0.000 0.755 371 L CB -0.337 41.689 42.059 -0.055 0.000 0.904 371 L HN 0.196 nan 8.230 nan 0.000 0.435 372 K N 0.987 121.338 120.400 -0.081 0.000 2.097 372 K HA -0.232 4.089 4.320 0.000 0.000 0.205 372 K C 1.819 178.378 176.600 -0.068 0.000 1.050 372 K CA 1.597 57.840 56.287 -0.073 0.000 0.938 372 K CB 0.051 32.500 32.500 -0.085 0.000 0.718 372 K HN 0.299 nan 8.250 nan 0.000 0.442 373 E N 0.586 120.740 120.200 -0.076 0.000 2.038 373 E HA -0.164 4.186 4.350 0.000 0.000 0.195 373 E C 1.917 178.482 176.600 -0.059 0.000 1.000 373 E CA 2.187 58.548 56.400 -0.066 0.000 0.803 373 E CB -0.009 29.650 29.700 -0.068 0.000 0.750 373 E HN 0.494 nan 8.360 nan 0.000 0.448 374 S N 0.135 115.799 115.700 -0.060 0.000 2.387 374 S HA -0.105 4.365 4.470 0.000 0.000 0.226 374 S C 2.047 176.612 174.600 -0.059 0.000 1.026 374 S CA 0.723 58.887 58.200 -0.060 0.000 0.972 374 S CB -0.430 62.734 63.200 -0.060 0.000 0.814 374 S HN 0.242 nan 8.310 nan 0.000 0.477 375 L N 1.174 122.366 121.223 -0.053 0.000 2.201 375 L HA 0.003 4.343 4.340 0.000 0.000 0.212 375 L C 2.729 179.572 176.870 -0.045 0.000 1.105 375 L CA 1.286 56.098 54.840 -0.047 0.000 0.775 375 L CB -0.420 41.615 42.059 -0.040 0.000 0.913 375 L HN 0.420 nan 8.230 nan 0.000 0.440 376 E N -0.434 119.738 120.200 -0.046 0.000 2.140 376 E HA 0.050 4.400 4.350 0.000 0.000 0.191 376 E C 0.953 177.528 176.600 -0.042 0.000 0.973 376 E CA -0.044 56.331 56.400 -0.043 0.000 0.829 376 E CB 0.248 29.921 29.700 -0.044 0.000 0.781 376 E HN 0.338 nan 8.360 nan 0.000 0.466 380 L N 1.143 122.347 121.223 -0.031 0.000 2.558 380 L HA 0.291 4.631 4.340 0.000 0.000 0.225 380 L C 0.537 177.390 176.870 -0.028 0.000 1.128 380 L CA 0.327 55.151 54.840 -0.027 0.000 0.868 380 L CB 0.846 42.888 42.059 -0.027 0.000 1.006 380 L HN 0.184 nan 8.230 nan 0.000 0.454 381 V N 1.665 121.559 119.914 -0.034 0.000 2.432 381 V HA 0.180 4.300 4.120 0.000 0.000 0.271 381 V C -1.865 174.215 176.094 -0.022 0.000 1.046 381 V CA -1.463 60.816 62.300 -0.034 0.000 0.945 381 V CB 0.506 32.296 31.823 -0.054 0.000 0.992 381 V HN 0.069 nan 8.190 nan 0.000 0.471 382 P HA 0.029 nan 4.420 nan 0.000 0.262 382 P C 0.623 177.922 177.300 -0.002 0.000 1.182 382 P CA 0.065 63.161 63.100 -0.007 0.000 0.761 382 P CB 0.586 32.283 31.700 -0.004 0.000 0.795 383 Q N 6.001 125.802 119.800 0.001 0.000 2.112 383 Q HA -0.179 4.161 4.340 0.000 0.000 0.206 383 Q C -0.829 175.180 176.000 0.015 0.000 0.987 383 Q CA 2.588 58.395 55.803 0.007 0.000 0.858 383 Q CB -1.821 26.921 28.738 0.006 0.000 0.905 383 Q HN 0.409 nan 8.270 nan 0.000 0.420 384 P HA -0.128 nan 4.420 nan 0.000 0.218 384 P C 0.791 178.108 177.300 0.028 0.000 1.149 384 P CA 1.113 64.224 63.100 0.018 0.000 0.817 384 P CB -0.071 31.636 31.700 0.013 0.000 0.785 385 L N -1.691 119.547 121.223 0.026 0.000 2.156 385 L HA -0.082 4.258 4.340 0.000 0.000 0.208 385 L C 2.300 179.209 176.870 0.065 0.000 1.095 385 L CA 1.032 55.895 54.840 0.038 0.000 0.770 385 L CB -0.966 41.103 42.059 0.017 0.000 0.914 385 L HN -0.120 nan 8.230 nan 0.000 0.439 386 V N 0.153 120.094 119.914 0.045 0.000 2.307 386 V HA -0.276 3.844 4.120 0.000 0.000 0.245 386 V C 2.121 178.289 176.094 0.123 0.000 1.045 386 V CA 1.963 64.304 62.300 0.067 0.000 1.024 386 V CB -0.467 31.372 31.823 0.026 0.000 0.651 386 V HN 0.403 nan 8.190 nan 0.000 0.449 387 D N 0.109 120.554 120.400 0.075 0.000 2.123 387 D HA -0.134 4.506 4.640 0.000 0.000 0.196 387 D C 2.431 178.767 176.300 0.061 0.000 0.992 387 D CA 1.740 55.776 54.000 0.061 0.000 0.833 387 D CB -0.369 40.452 40.800 0.035 0.000 0.954 387 D HN 0.374 nan 8.370 nan 0.000 0.455 388 S N -0.268 115.472 115.700 0.066 0.000 2.356 388 S HA -0.191 4.279 4.470 0.000 0.000 0.223 388 S C 1.855 176.496 174.600 0.068 0.000 1.032 388 S CA 0.767 58.999 58.200 0.054 0.000 1.005 388 S CB -0.531 62.700 63.200 0.052 0.000 0.867 388 S HN 0.387 nan 8.310 nan 0.000 0.449 389 Y N 2.451 122.748 120.300 -0.004 0.000 2.165 389 Y HA -0.168 4.382 4.550 -0.000 0.000 0.286 389 Y C 2.311 178.208 175.900 -0.004 0.000 1.155 389 Y CA 1.562 59.659 58.100 -0.005 0.000 1.164 389 Y CB -0.171 38.286 38.460 -0.005 0.000 0.978 389 Y HN 0.063 nan 8.280 nan 0.000 0.513 390 R N -0.369 120.143 120.500 0.019 0.000 2.115 390 R HA -0.134 4.206 4.340 0.000 0.000 0.226 390 R C 2.338 178.569 176.300 -0.115 0.000 1.100 390 R CA 1.220 57.278 56.100 -0.070 0.000 0.980 390 R CB -0.182 30.151 30.300 0.055 0.000 0.875 390 R HN 0.421 nan 8.270 nan 0.000 0.445 391 Q N 0.846 120.603 119.800 -0.071 0.000 2.050 391 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 391 Q C 2.061 177.999 176.000 -0.103 0.000 0.980 391 Q CA 1.639 57.402 55.803 -0.066 0.000 0.840 391 Q CB -0.113 28.605 28.738 -0.034 0.000 0.898 391 Q HN 0.483 nan 8.270 nan 0.000 0.424 392 Q N 0.107 119.825 119.800 -0.137 0.000 2.096 392 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 392 Q C 2.082 177.964 176.000 -0.196 0.000 0.982 392 Q CA 1.141 56.853 55.803 -0.151 0.000 0.850 392 Q CB -0.054 28.593 28.738 -0.152 0.000 0.901 392 Q HN 0.304 nan 8.270 nan 0.000 0.422 393 Q N 0.621 120.236 119.800 -0.310 0.000 2.181 393 Q HA -0.186 4.154 4.340 0.000 0.000 0.205 393 Q C 1.739 177.652 176.000 -0.145 0.000 0.980 393 Q CA 1.327 56.965 55.803 -0.274 0.000 0.862 393 Q CB -0.153 28.378 28.738 -0.345 0.000 0.905 393 Q HN 0.566 nan 8.270 nan 0.000 0.429 394 Q N -0.185 119.545 119.800 -0.116 0.000 2.437 394 Q HA -0.005 4.335 4.340 0.000 0.000 0.210 394 Q C 1.584 177.549 176.000 -0.059 0.000 0.972 394 Q CA 0.467 56.227 55.803 -0.072 0.000 0.903 394 Q CB 0.138 28.842 28.738 -0.056 0.000 0.967 394 Q HN 0.360 nan 8.270 nan 0.000 0.486 395 L N -0.788 120.395 121.223 -0.067 0.000 2.585 395 L HA 0.091 4.431 4.340 0.000 0.000 0.226 395 L C 1.456 178.298 176.870 -0.046 0.000 1.113 395 L CA 0.209 55.019 54.840 -0.050 0.000 0.876 395 L CB 0.224 42.255 42.059 -0.048 0.000 1.072 395 L HN 0.197 nan 8.230 nan 0.000 0.468 396 L N -0.953 120.236 121.223 -0.057 0.000 2.609 396 L HA 0.177 4.517 4.340 0.000 0.000 0.230 396 L C 0.736 177.585 176.870 -0.036 0.000 1.064 396 L CA 0.099 54.910 54.840 -0.047 0.000 0.873 396 L CB 0.281 42.305 42.059 -0.059 0.000 1.139 396 L HN 0.256 nan 8.230 nan 0.000 0.490 397 Q N -0.423 119.354 119.800 -0.039 0.000 2.693 397 Q HA 0.455 4.795 4.340 0.000 0.000 0.306 397 Q C -1.054 174.931 176.000 -0.025 0.000 0.969 397 Q CA -0.841 54.946 55.803 -0.026 0.000 0.757 397 Q CB 2.303 31.029 28.738 -0.020 0.000 1.494 397 Q HN -0.011 nan 8.270 nan 0.000 0.459 398 R N 0.000 120.489 120.500 -0.018 0.000 2.786 398 R HA 0.000 4.340 4.340 0.000 0.000 0.208 398 R CA 0.000 56.091 56.100 -0.015 0.000 0.921 398 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 398 R HN 0.000 nan 8.270 nan 0.000 0.535