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 2wqi_1_C DATA FIRST_RESID 353 DATA SEQUENCE DTYYLQVRGR ENFEILMKLK ESLELMELVP QPLVDSYRQQ QQLLQ 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 0.000 176.220 176.300 -0.134 0.000 2.045 353 D CA 0.000 53.942 54.000 -0.097 0.000 0.868 353 D CB 0.000 40.818 40.800 0.029 0.000 0.688 354 T N 1.342 115.744 114.554 -0.252 0.000 2.859 354 T HA 0.597 4.947 4.350 0.001 0.000 0.281 354 T C -0.687 173.774 174.700 -0.399 0.000 1.005 354 T CA -0.208 61.773 62.100 -0.199 0.000 1.025 354 T CB 0.916 69.707 68.868 -0.129 0.000 0.977 354 T HN 0.037 nan 8.240 nan 0.000 0.458 355 Y N 0.498 120.727 120.300 -0.118 0.000 2.536 355 Y HA 0.598 5.148 4.550 -0.000 0.000 0.347 355 Y C -0.777 175.001 175.900 -0.203 0.000 1.000 355 Y CA -1.157 56.914 58.100 -0.049 0.000 1.051 355 Y CB 1.569 40.017 38.460 -0.021 0.000 1.259 355 Y HN 0.562 nan 8.280 nan 0.000 0.468 356 Y N 1.966 122.365 120.300 0.165 0.000 2.393 356 Y HA 0.613 5.165 4.550 0.003 0.000 0.341 356 Y C -0.714 175.247 175.900 0.101 0.000 0.988 356 Y CA -0.922 57.242 58.100 0.107 0.000 1.078 356 Y CB 2.025 40.522 38.460 0.062 0.000 1.203 356 Y HN 0.457 nan 8.280 nan 0.000 0.453 357 L N 2.224 123.576 121.223 0.216 0.000 2.381 357 L HA 0.704 5.045 4.340 0.001 0.000 0.268 357 L C -1.090 175.870 176.870 0.149 0.000 0.997 357 L CA -0.545 54.385 54.840 0.150 0.000 0.818 357 L CB 2.018 44.139 42.059 0.103 0.000 1.310 357 L HN 0.530 nan 8.230 nan 0.000 0.416 358 Q N 3.398 123.263 119.800 0.108 0.000 2.312 358 Q HA 0.724 5.065 4.340 0.001 0.000 0.263 358 Q C -1.818 174.225 176.000 0.072 0.000 0.995 358 Q CA -0.439 55.411 55.803 0.079 0.000 0.853 358 Q CB 2.127 30.896 28.738 0.051 0.000 1.300 358 Q HN 0.713 nan 8.270 nan 0.000 0.448 359 V N 2.238 122.192 119.914 0.066 0.000 2.888 359 V HA 0.939 5.060 4.120 0.001 0.000 0.309 359 V C -0.500 175.618 176.094 0.040 0.000 1.114 359 V CA 0.071 62.415 62.300 0.073 0.000 0.940 359 V CB 2.079 33.982 31.823 0.135 0.000 1.021 359 V HN 1.188 nan 8.190 nan 0.000 0.426 360 R N 3.060 123.582 120.500 0.037 0.000 2.346 360 R HA 0.855 5.196 4.340 0.001 0.000 0.311 360 R C 0.417 176.739 176.300 0.037 0.000 0.983 360 R CA 0.016 56.129 56.100 0.021 0.000 0.880 360 R CB 0.875 31.183 30.300 0.014 0.000 1.100 360 R HN 2.667 nan 8.270 nan 0.000 0.453 361 G N 1.243 110.062 108.800 0.032 0.000 3.367 361 G HA2 -0.107 3.854 3.960 0.001 0.000 0.686 361 G HA3 -0.107 3.854 3.960 0.001 0.000 0.686 361 G C 0.426 175.377 174.900 0.085 0.000 1.146 361 G CA 0.080 45.208 45.100 0.047 0.000 0.913 361 G HN 0.888 nan 8.290 nan 0.000 0.554 362 R N 0.996 121.543 120.500 0.078 0.000 2.092 362 R HA -0.065 4.275 4.340 0.001 0.000 0.231 362 R C 2.186 178.577 176.300 0.150 0.000 1.119 362 R CA 2.117 58.295 56.100 0.130 0.000 0.970 362 R CB -0.098 30.256 30.300 0.089 0.000 0.864 362 R HN 0.603 nan 8.270 nan 0.000 0.440 363 E N 0.499 120.753 120.200 0.090 0.000 2.077 363 E HA -0.147 4.204 4.350 0.001 0.000 0.193 363 E C 1.726 178.366 176.600 0.067 0.000 0.989 363 E CA 1.383 57.821 56.400 0.064 0.000 0.800 363 E CB -0.098 29.625 29.700 0.040 0.000 0.746 363 E HN 0.335 nan 8.360 nan 0.000 0.452 364 N N -0.216 118.535 118.700 0.084 0.000 2.120 364 N HA -0.165 4.576 4.740 0.001 0.000 0.188 364 N C 1.612 177.193 175.510 0.118 0.000 1.024 364 N CA 0.818 53.918 53.050 0.082 0.000 0.852 364 N CB -0.472 38.063 38.487 0.080 0.000 1.003 364 N HN 0.154 nan 8.380 nan 0.000 0.424 365 F N 2.295 122.250 119.950 0.007 0.000 2.126 365 F HA -0.122 4.406 4.527 0.003 0.000 0.299 365 F C 2.132 177.935 175.800 0.006 0.000 1.096 365 F CA 1.434 59.439 58.000 0.009 0.000 1.255 365 F CB -0.283 38.724 39.000 0.012 0.000 0.997 365 F HN 0.064 nan 8.300 nan 0.000 0.479 366 E N 0.317 120.466 120.200 -0.087 0.000 2.072 366 E HA -0.197 4.153 4.350 0.001 0.000 0.191 366 E C 2.338 178.834 176.600 -0.174 0.000 0.985 366 E CA 1.737 58.020 56.400 -0.196 0.000 0.801 366 E CB -0.266 29.408 29.700 -0.044 0.000 0.750 366 E HN 0.489 nan 8.360 nan 0.000 0.452 367 I N 1.007 121.524 120.570 -0.090 0.000 2.179 367 I HA -0.286 3.884 4.170 0.001 0.000 0.242 367 I C 2.385 178.443 176.117 -0.098 0.000 1.088 367 I CA 1.050 62.307 61.300 -0.072 0.000 1.357 367 I CB -0.344 37.637 38.000 -0.032 0.000 1.051 367 I HN 0.093 nan 8.210 nan 0.000 0.409 368 L N -0.239 120.922 121.223 -0.103 0.000 2.083 368 L HA -0.204 4.137 4.340 0.001 0.000 0.209 368 L C 2.720 179.494 176.870 -0.160 0.000 1.083 368 L CA 0.970 55.753 54.840 -0.096 0.000 0.752 368 L CB -0.446 41.590 42.059 -0.038 0.000 0.899 368 L HN 0.303 nan 8.230 nan 0.000 0.433 369 M N -0.487 118.933 119.600 -0.301 0.000 2.159 369 M HA -0.185 4.296 4.480 0.001 0.000 0.263 369 M C 2.526 178.714 176.300 -0.187 0.000 1.063 369 M CA 1.520 56.628 55.300 -0.321 0.000 1.110 369 M CB -0.819 31.456 32.600 -0.543 0.000 1.374 369 M HN 0.054 nan 8.290 nan 0.000 0.411 370 K N 0.381 120.686 120.400 -0.158 0.000 2.097 370 K HA -0.030 4.291 4.320 0.001 0.000 0.206 370 K C 2.166 178.717 176.600 -0.082 0.000 1.049 370 K CA 0.923 57.148 56.287 -0.103 0.000 0.933 370 K CB -0.908 31.542 32.500 -0.083 0.000 0.717 370 K HN 0.478 nan 8.250 nan 0.000 0.442 371 L N 0.739 121.915 121.223 -0.079 0.000 2.156 371 L HA -0.025 4.316 4.340 0.001 0.000 0.208 371 L C 2.719 179.551 176.870 -0.062 0.000 1.095 371 L CA 1.372 56.175 54.840 -0.062 0.000 0.770 371 L CB -0.466 41.562 42.059 -0.052 0.000 0.914 371 L HN 0.266 nan 8.230 nan 0.000 0.439 372 K N 1.000 121.357 120.400 -0.073 0.000 2.032 372 K HA -0.288 4.033 4.320 0.001 0.000 0.209 372 K C 2.024 178.587 176.600 -0.061 0.000 1.048 372 K CA 2.058 58.305 56.287 -0.066 0.000 0.927 372 K CB -0.118 32.337 32.500 -0.074 0.000 0.712 372 K HN 0.295 nan 8.250 nan 0.000 0.441 373 E N 0.534 120.693 120.200 -0.068 0.000 2.070 373 E HA -0.216 4.134 4.350 0.001 0.000 0.197 373 E C 1.922 178.491 176.600 -0.052 0.000 1.004 373 E CA 2.034 58.399 56.400 -0.057 0.000 0.805 373 E CB -0.114 29.550 29.700 -0.060 0.000 0.744 373 E HN 0.521 nan 8.360 nan 0.000 0.451 374 S N 0.254 115.921 115.700 -0.055 0.000 2.387 374 S HA -0.107 4.363 4.470 0.001 0.000 0.226 374 S C 2.124 176.690 174.600 -0.056 0.000 1.026 374 S CA 0.837 59.004 58.200 -0.055 0.000 0.972 374 S CB -0.503 62.664 63.200 -0.054 0.000 0.814 374 S HN 0.304 nan 8.310 nan 0.000 0.477 375 L N 1.214 122.406 121.223 -0.052 0.000 2.056 375 L HA -0.044 4.297 4.340 0.001 0.000 0.207 375 L C 2.932 179.776 176.870 -0.043 0.000 1.078 375 L CA 1.622 56.433 54.840 -0.048 0.000 0.749 375 L CB -0.526 41.506 42.059 -0.045 0.000 0.901 375 L HN 0.400 nan 8.230 nan 0.000 0.433 376 E N -0.053 120.123 120.200 -0.041 0.000 2.107 376 E HA -0.158 4.193 4.350 0.001 0.000 0.191 376 E C 2.353 178.932 176.600 -0.035 0.000 0.982 376 E CA 0.810 57.190 56.400 -0.034 0.000 0.809 376 E CB -0.025 29.656 29.700 -0.032 0.000 0.756 376 E HN 0.438 nan 8.360 nan 0.000 0.459 377 L N 0.749 121.948 121.223 -0.041 0.000 2.093 377 L HA -0.117 4.224 4.340 0.001 0.000 0.208 377 L C 2.655 179.496 176.870 -0.049 0.000 1.085 377 L CA 0.700 55.515 54.840 -0.042 0.000 0.755 377 L CB -0.238 41.794 42.059 -0.044 0.000 0.904 377 L HN 0.252 nan 8.230 nan 0.000 0.435 378 M N -0.214 119.350 119.600 -0.059 0.000 2.195 378 M HA -0.230 4.251 4.480 0.001 0.000 0.260 378 M C 1.946 178.213 176.300 -0.056 0.000 1.066 378 M CA 1.641 56.897 55.300 -0.073 0.000 1.089 378 M CB -0.100 32.450 32.600 -0.083 0.000 1.377 378 M HN 0.206 nan 8.290 nan 0.000 0.411 379 E N 0.549 120.724 120.200 -0.042 0.000 2.267 379 E HA -0.177 4.173 4.350 0.001 0.000 0.197 379 E C 1.916 178.499 176.600 -0.027 0.000 0.998 379 E CA 1.189 57.571 56.400 -0.030 0.000 0.830 379 E CB -0.417 29.270 29.700 -0.022 0.000 0.751 379 E HN 0.615 nan 8.360 nan 0.000 0.491 380 L N 0.787 121.992 121.223 -0.030 0.000 2.492 380 L HA 0.021 4.362 4.340 0.001 0.000 0.223 380 L C 0.729 177.583 176.870 -0.027 0.000 1.132 380 L CA -0.073 54.752 54.840 -0.025 0.000 0.850 380 L CB 0.206 42.251 42.059 -0.024 0.000 0.966 380 L HN -0.165 nan 8.230 nan 0.000 0.454 381 V N 1.794 121.686 119.914 -0.037 0.000 2.470 381 V HA 0.109 4.230 4.120 0.001 0.000 0.276 381 V C -1.810 174.268 176.094 -0.026 0.000 1.040 381 V CA -1.367 60.910 62.300 -0.039 0.000 1.008 381 V CB 0.164 31.950 31.823 -0.063 0.000 0.990 381 V HN 0.049 nan 8.190 nan 0.000 0.477 382 P HA 0.007 nan 4.420 nan 0.000 0.265 382 P C 0.591 177.887 177.300 -0.006 0.000 1.187 382 P CA 0.073 63.167 63.100 -0.009 0.000 0.766 382 P CB 0.550 32.247 31.700 -0.005 0.000 0.820 383 Q N 5.480 125.279 119.800 -0.002 0.000 2.181 383 Q HA -0.140 4.201 4.340 0.001 0.000 0.205 383 Q C -0.878 175.129 176.000 0.012 0.000 0.980 383 Q CA 2.344 58.149 55.803 0.003 0.000 0.862 383 Q CB -1.776 26.964 28.738 0.004 0.000 0.905 383 Q HN 0.397 nan 8.270 nan 0.000 0.429 384 P HA -0.167 nan 4.420 nan 0.000 0.216 384 P C 0.879 178.195 177.300 0.027 0.000 1.153 384 P CA 1.239 64.349 63.100 0.017 0.000 0.858 384 P CB -0.096 31.612 31.700 0.013 0.000 0.789 385 L N -1.460 119.777 121.223 0.024 0.000 2.093 385 L HA -0.114 4.226 4.340 0.001 0.000 0.208 385 L C 2.309 179.217 176.870 0.064 0.000 1.085 385 L CA 1.090 55.953 54.840 0.037 0.000 0.755 385 L CB -0.899 41.170 42.059 0.017 0.000 0.904 385 L HN -0.129 nan 8.230 nan 0.000 0.435 386 V N -0.448 119.489 119.914 0.037 0.000 2.358 386 V HA -0.260 3.860 4.120 0.001 0.000 0.246 386 V C 2.072 178.239 176.094 0.121 0.000 1.047 386 V CA 1.736 64.068 62.300 0.054 0.000 1.035 386 V CB -0.544 31.284 31.823 0.008 0.000 0.658 386 V HN 0.409 nan 8.190 nan 0.000 0.452 387 D N 0.395 120.841 120.400 0.076 0.000 2.097 387 D HA -0.120 4.521 4.640 0.001 0.000 0.195 387 D C 2.463 178.805 176.300 0.070 0.000 0.989 387 D CA 1.800 55.839 54.000 0.064 0.000 0.827 387 D CB -0.325 40.498 40.800 0.037 0.000 0.966 387 D HN 0.391 nan 8.370 nan 0.000 0.456 388 S N -0.109 115.634 115.700 0.071 0.000 2.368 388 S HA -0.183 4.288 4.470 0.001 0.000 0.225 388 S C 1.861 176.502 174.600 0.069 0.000 1.030 388 S CA 0.718 58.951 58.200 0.056 0.000 0.999 388 S CB -0.499 62.732 63.200 0.051 0.000 0.844 388 S HN 0.373 nan 8.310 nan 0.000 0.459 389 Y N 2.562 122.860 120.300 -0.004 0.000 2.128 389 Y HA -0.208 4.341 4.550 -0.002 0.000 0.284 389 Y C 2.347 178.244 175.900 -0.005 0.000 1.154 389 Y CA 1.658 59.755 58.100 -0.005 0.000 1.149 389 Y CB -0.214 38.242 38.460 -0.006 0.000 0.976 389 Y HN 0.059 nan 8.280 nan 0.000 0.505 390 R N -0.086 120.461 120.500 0.079 0.000 2.092 390 R HA -0.193 4.148 4.340 0.001 0.000 0.231 390 R C 2.464 178.714 176.300 -0.083 0.000 1.119 390 R CA 1.534 57.626 56.100 -0.014 0.000 0.970 390 R CB -0.402 29.954 30.300 0.093 0.000 0.864 390 R HN 0.523 nan 8.270 nan 0.000 0.440 391 Q N 0.946 120.718 119.800 -0.047 0.000 2.096 391 Q HA -0.228 4.113 4.340 0.001 0.000 0.204 391 Q C 1.999 177.948 176.000 -0.085 0.000 0.982 391 Q CA 1.579 57.353 55.803 -0.048 0.000 0.850 391 Q CB 0.131 28.855 28.738 -0.023 0.000 0.901 391 Q HN 0.422 nan 8.270 nan 0.000 0.422 392 Q N -0.513 119.213 119.800 -0.125 0.000 2.084 392 Q HA -0.183 4.158 4.340 0.001 0.000 0.202 392 Q C 2.097 177.990 176.000 -0.178 0.000 0.978 392 Q CA 1.118 56.835 55.803 -0.144 0.000 0.844 392 Q CB 0.042 28.680 28.738 -0.167 0.000 0.898 392 Q HN 0.412 nan 8.270 nan 0.000 0.426 393 Q N 0.195 119.834 119.800 -0.269 0.000 2.364 393 Q HA -0.141 4.199 4.340 0.001 0.000 0.209 393 Q C 1.818 177.743 176.000 -0.125 0.000 0.977 393 Q CA 0.870 56.532 55.803 -0.236 0.000 0.885 393 Q CB 0.002 28.550 28.738 -0.316 0.000 0.941 393 Q HN 0.438 nan 8.270 nan 0.000 0.464 394 Q N -0.095 119.646 119.800 -0.098 0.000 2.364 394 Q HA -0.008 4.333 4.340 0.001 0.000 0.207 394 Q C 1.888 177.858 176.000 -0.050 0.000 0.970 394 Q CA 0.667 56.434 55.803 -0.060 0.000 0.888 394 Q CB 0.007 28.717 28.738 -0.046 0.000 0.951 394 Q HN 0.413 nan 8.270 nan 0.000 0.469 395 L N -0.448 120.741 121.223 -0.056 0.000 2.529 395 L HA 0.077 4.418 4.340 0.001 0.000 0.223 395 L C 1.727 178.571 176.870 -0.043 0.000 1.113 395 L CA 0.161 54.975 54.840 -0.043 0.000 0.861 395 L CB 0.092 42.126 42.059 -0.041 0.000 1.012 395 L HN 0.124 nan 8.230 nan 0.000 0.461 396 L N -0.916 120.275 121.223 -0.055 0.000 2.515 396 L HA 0.155 4.496 4.340 0.001 0.000 0.223 396 L C 0.698 177.545 176.870 -0.038 0.000 1.079 396 L CA 0.100 54.911 54.840 -0.049 0.000 0.857 396 L CB 0.130 42.150 42.059 -0.065 0.000 1.050 396 L HN 0.302 nan 8.230 nan 0.000 0.476 397 Q N 0.000 119.777 119.800 -0.039 0.000 2.315 397 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 397 Q CA 0.000 55.787 55.803 -0.027 0.000 1.022 397 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 397 Q HN 0.000 nan 8.270 nan 0.000 0.481