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 2yyr_1_A DATA FIRST_RESID 337 DATA SEQUENCE PVYPCGICTN EVNDDQDAIL CEASCQKWFH RICTGXTETA YGLLTAEASA DATA SEQUENCE VWGCDTCXAD 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 337 P HA 0.000 nan 4.420 nan 0.000 0.216 337 P C 0.000 177.248 177.300 -0.087 0.000 1.155 337 P CA 0.000 63.077 63.100 -0.039 0.000 0.800 337 P CB 0.000 31.678 31.700 -0.037 0.000 0.726 338 V N -2.498 117.337 119.914 -0.132 0.000 2.379 338 V HA 0.070 4.191 4.120 0.001 0.000 0.245 338 V C 0.574 176.366 176.094 -0.502 0.000 1.044 338 V CA 1.154 63.258 62.300 -0.325 0.000 1.036 338 V CB -0.873 30.728 31.823 -0.370 0.000 0.664 338 V HN 0.253 nan 8.190 nan 0.000 0.453 339 Y N 1.741 122.026 120.300 -0.026 0.000 2.658 339 Y HA 0.579 5.130 4.550 0.001 0.000 0.362 339 Y C -2.724 173.146 175.900 -0.049 0.000 1.017 339 Y CA -2.585 55.502 58.100 -0.021 0.000 1.134 339 Y CB 0.985 39.376 38.460 -0.114 0.000 1.144 339 Y HN 0.231 nan 8.280 nan 0.000 0.655 340 P HA -0.016 nan 4.420 nan 0.000 0.271 340 P C -0.032 177.229 177.300 -0.065 0.000 1.220 340 P CA -0.168 62.931 63.100 -0.001 0.000 0.768 340 P CB 0.593 32.283 31.700 -0.016 0.000 0.848 341 C N 3.847 123.081 119.300 -0.110 0.000 2.648 341 C HA 0.265 4.725 4.460 0.001 0.000 0.419 341 C C 2.229 177.051 174.990 -0.279 0.000 1.352 341 C CA 0.673 59.552 59.018 -0.233 0.000 1.816 341 C CB -1.248 26.412 27.740 -0.133 0.000 2.598 341 C HN 0.878 nan 8.230 nan 0.000 0.598 342 G N 4.497 112.873 108.800 -0.708 0.000 2.586 342 G HA2 -0.055 3.905 3.960 0.001 0.000 0.215 342 G HA3 -0.055 3.905 3.960 0.001 0.000 0.215 342 G C 1.030 175.876 174.900 -0.089 0.000 1.128 342 G CA 1.026 45.731 45.100 -0.659 0.000 0.774 342 G HN 0.854 nan 8.290 nan 0.000 0.543 343 I N -0.398 120.192 120.570 0.033 0.000 3.345 343 I HA 0.008 4.179 4.170 0.001 0.000 0.258 343 I C 2.624 178.804 176.117 0.106 0.000 1.134 343 I CA 0.504 61.902 61.300 0.163 0.000 1.457 343 I CB 0.040 38.201 38.000 0.268 0.000 1.425 343 I HN 0.244 nan 8.210 nan 0.000 0.461 344 C N 0.086 119.455 119.300 0.115 0.000 2.618 344 C HA 0.189 4.650 4.460 0.001 0.000 0.264 344 C C 2.009 177.041 174.990 0.070 0.000 1.334 344 C CA 0.363 59.440 59.018 0.098 0.000 1.731 344 C CB -1.056 26.758 27.740 0.123 0.000 1.852 344 C HN 0.781 nan 8.230 nan 0.000 0.566 345 T N -1.994 112.587 114.554 0.046 0.000 7.578 345 T HA -0.245 4.105 4.350 0.001 0.000 0.299 345 T C -0.128 174.596 174.700 0.040 0.000 2.097 345 T CA 1.525 63.639 62.100 0.022 0.000 3.248 345 T CB -2.896 65.983 68.868 0.019 0.000 2.014 345 T HN 0.740 nan 8.240 nan 0.000 1.198 346 N N 1.784 120.536 118.700 0.087 0.000 2.424 346 N HA 0.333 5.074 4.740 0.001 0.000 0.257 346 N C 0.141 175.730 175.510 0.132 0.000 1.250 346 N CA -0.435 52.680 53.050 0.108 0.000 0.946 346 N CB 0.439 38.999 38.487 0.122 0.000 1.175 346 N HN 0.392 nan 8.380 nan 0.000 0.477 347 E N 0.669 120.933 120.200 0.106 0.000 2.415 347 E HA 0.032 4.383 4.350 0.001 0.000 0.263 347 E C -0.815 175.859 176.600 0.123 0.000 0.995 347 E CA 0.062 56.514 56.400 0.087 0.000 0.915 347 E CB 0.660 30.396 29.700 0.060 0.000 0.951 347 E HN 0.161 nan 8.360 nan 0.000 0.449 348 V N 6.612 126.528 119.914 0.002 0.000 2.304 348 V HA 0.114 4.235 4.120 0.001 0.000 0.269 348 V C 0.405 176.423 176.094 -0.126 0.000 1.036 348 V CA -0.775 61.452 62.300 -0.123 0.000 0.840 348 V CB 0.642 32.251 31.823 -0.357 0.000 1.036 348 V HN 0.492 nan 8.190 nan 0.000 0.466 349 N N 3.005 121.682 118.700 -0.039 0.000 2.379 349 N HA 0.217 4.958 4.740 0.001 0.000 0.260 349 N C 0.840 176.255 175.510 -0.158 0.000 1.254 349 N CA -0.509 52.495 53.050 -0.078 0.000 0.958 349 N CB 0.953 39.425 38.487 -0.025 0.000 1.208 349 N HN 0.494 nan 8.380 nan 0.000 0.532 350 D N -0.139 120.176 120.400 -0.141 0.000 2.224 350 D HA -0.119 4.522 4.640 0.001 0.000 0.205 350 D C 0.267 176.511 176.300 -0.094 0.000 0.965 350 D CA 1.089 54.998 54.000 -0.152 0.000 0.852 350 D CB 0.018 40.748 40.800 -0.116 0.000 0.947 350 D HN 0.651 nan 8.370 nan 0.000 0.494 351 D N -0.470 119.893 120.400 -0.063 0.000 2.325 351 D HA 0.002 4.643 4.640 0.001 0.000 0.225 351 D C 0.279 176.558 176.300 -0.035 0.000 1.096 351 D CA 0.021 53.998 54.000 -0.039 0.000 0.844 351 D CB 0.086 40.868 40.800 -0.031 0.000 0.925 351 D HN 0.051 nan 8.370 nan 0.000 0.513 352 Q N 0.298 120.074 119.800 -0.039 0.000 2.301 352 Q HA 0.301 4.642 4.340 0.001 0.000 0.267 352 Q C -1.041 174.939 176.000 -0.033 0.000 1.035 352 Q CA -1.043 54.745 55.803 -0.025 0.000 0.856 352 Q CB 1.543 30.305 28.738 0.040 0.000 1.337 352 Q HN 0.079 nan 8.270 nan 0.000 0.450 353 D N 1.401 121.738 120.400 -0.106 0.000 2.339 353 D HA 0.430 5.071 4.640 0.001 0.000 0.256 353 D C -0.942 175.238 176.300 -0.201 0.000 1.214 353 D CA 0.346 54.158 54.000 -0.313 0.000 0.877 353 D CB 0.944 41.311 40.800 -0.723 0.000 1.111 353 D HN 0.551 nan 8.370 nan 0.000 0.478 354 A N 2.677 125.512 122.820 0.025 0.000 2.587 354 A HA 0.749 5.069 4.320 0.001 0.000 0.293 354 A C -1.205 176.657 177.584 0.462 0.000 1.087 354 A CA -0.746 51.400 52.037 0.180 0.000 0.692 354 A CB 1.463 20.532 19.000 0.116 0.000 1.291 354 A HN 0.521 nan 8.150 nan 0.000 0.407 355 I N 1.127 121.905 120.570 0.346 0.000 2.569 355 I HA 0.557 4.728 4.170 0.001 0.000 0.290 355 I C -1.538 174.594 176.117 0.024 0.000 1.088 355 I CA -1.060 60.312 61.300 0.120 0.000 1.047 355 I CB 1.626 39.410 38.000 -0.359 0.000 1.237 355 I HN 0.731 nan 8.210 nan 0.000 0.421 356 L N 8.128 129.138 121.223 -0.354 0.000 2.349 356 L HA 0.351 4.692 4.340 0.001 0.000 0.275 356 L C -0.327 176.592 176.870 0.083 0.000 1.115 356 L CA 0.109 54.611 54.840 -0.563 0.000 0.820 356 L CB 1.096 42.427 42.059 -1.212 0.000 1.135 356 L HN 0.797 nan 8.230 nan 0.000 0.445 357 C N 5.692 125.142 119.300 0.250 0.000 2.305 357 C HA 0.238 4.699 4.460 0.001 0.000 0.378 357 C C 1.355 176.357 174.990 0.020 0.000 1.047 357 C CA -0.411 58.725 59.018 0.196 0.000 1.385 357 C CB -1.588 26.206 27.740 0.090 0.000 1.825 357 C HN 0.993 nan 8.230 nan 0.000 0.508 358 E N 2.558 122.766 120.200 0.013 0.000 2.482 358 E HA -0.052 4.299 4.350 0.001 0.000 0.196 358 E C 2.099 178.671 176.600 -0.047 0.000 1.047 358 E CA 0.796 57.178 56.400 -0.030 0.000 0.869 358 E CB 0.207 29.896 29.700 -0.019 0.000 0.836 358 E HN 0.927 nan 8.360 nan 0.000 0.520 359 A N 0.530 123.298 122.820 -0.087 0.000 1.930 359 A HA -0.114 4.207 4.320 0.001 0.000 0.217 359 A C 2.087 179.617 177.584 -0.090 0.000 1.175 359 A CA 1.855 53.822 52.037 -0.117 0.000 0.627 359 A CB 0.128 19.002 19.000 -0.211 0.000 0.815 359 A HN 0.202 nan 8.150 nan 0.000 0.443 360 S N -3.284 112.370 115.700 -0.077 0.000 6.019 360 S HA -0.130 4.341 4.470 0.001 0.000 0.113 360 S C 1.780 176.371 174.600 -0.013 0.000 1.136 360 S CA 0.830 59.002 58.200 -0.046 0.000 1.404 360 S CB -0.780 62.387 63.200 -0.056 0.000 2.048 360 S HN 1.143 nan 8.310 nan 0.000 0.602 361 C N 3.734 123.038 119.300 0.008 0.000 2.409 361 C HA 0.168 4.628 4.460 0.001 0.000 0.288 361 C C 1.256 176.284 174.990 0.063 0.000 1.395 361 C CA 1.274 60.325 59.018 0.054 0.000 1.792 361 C CB -1.577 26.230 27.740 0.111 0.000 1.847 361 C HN 0.685 nan 8.230 nan 0.000 0.534 362 Q N -0.051 119.776 119.800 0.045 0.000 2.480 362 Q HA -0.194 4.147 4.340 0.001 0.000 0.265 362 Q C -0.229 175.776 176.000 0.008 0.000 1.072 362 Q CA 1.503 57.308 55.803 0.004 0.000 1.018 362 Q CB -1.573 27.167 28.738 0.005 0.000 1.433 362 Q HN 0.835 nan 8.270 nan 0.000 0.513 363 K N -0.660 119.803 120.400 0.106 0.000 2.118 363 K HA 0.431 4.751 4.320 0.001 0.000 0.254 363 K C -0.143 176.495 176.600 0.062 0.000 0.961 363 K CA -0.560 55.763 56.287 0.060 0.000 0.876 363 K CB 0.690 33.164 32.500 -0.042 0.000 1.077 363 K HN -0.026 nan 8.250 nan 0.000 0.440 364 W N 1.699 122.983 121.300 -0.027 0.000 2.316 364 W HA 0.292 4.952 4.660 0.001 0.000 0.321 364 W C -0.494 175.882 176.519 -0.238 0.000 1.203 364 W CA -0.165 57.179 57.345 -0.001 0.000 1.214 364 W CB 0.507 29.916 29.460 -0.085 0.000 1.169 364 W HN 0.309 nan 8.180 nan 0.000 0.561 365 F N 1.196 121.282 119.950 0.226 0.000 2.539 365 F HA 0.246 4.774 4.527 0.001 0.000 0.318 365 F C 0.121 175.939 175.800 0.030 0.000 1.135 365 F CA -1.387 56.684 58.000 0.117 0.000 0.915 365 F CB 0.836 39.972 39.000 0.227 0.000 1.176 365 F HN 0.236 nan 8.300 nan 0.000 0.440 366 H N 2.179 121.366 119.070 0.195 0.000 3.001 366 H HA 0.078 4.635 4.556 0.001 0.000 0.334 366 H C 1.534 176.869 175.328 0.012 0.000 1.034 366 H CA 0.263 56.349 56.048 0.062 0.000 1.420 366 H CB 1.072 30.849 29.762 0.025 0.000 1.405 366 H HN 0.636 nan 8.280 nan 0.000 0.593 367 R N 3.152 123.654 120.500 0.002 0.000 2.083 367 R HA -0.170 4.171 4.340 0.001 0.000 0.237 367 R C 1.537 177.811 176.300 -0.043 0.000 1.137 367 R CA 1.891 57.909 56.100 -0.136 0.000 0.951 367 R CB -0.185 29.858 30.300 -0.428 0.000 0.851 367 R HN 0.721 nan 8.270 nan 0.000 0.434 368 I N 0.337 120.887 120.570 -0.033 0.000 2.226 368 I HA -0.358 3.812 4.170 0.001 0.000 0.245 368 I C 2.527 178.670 176.117 0.044 0.000 1.100 368 I CA 1.084 62.375 61.300 -0.015 0.000 1.374 368 I CB -0.267 37.701 38.000 -0.054 0.000 1.057 368 I HN 0.363 nan 8.210 nan 0.000 0.413 369 C N 0.444 119.808 119.300 0.107 0.000 2.425 369 C HA -0.152 4.309 4.460 0.001 0.000 0.277 369 C C 3.040 178.132 174.990 0.169 0.000 1.280 369 C CA 1.730 60.841 59.018 0.154 0.000 1.744 369 C CB -1.351 26.537 27.740 0.245 0.000 1.989 369 C HN 0.621 nan 8.230 nan 0.000 0.491 370 T N -1.841 112.821 114.554 0.179 0.000 3.085 370 T HA 0.390 4.741 4.350 0.001 0.000 0.263 370 T C 1.052 175.827 174.700 0.125 0.000 1.127 370 T CA 1.012 63.223 62.100 0.186 0.000 1.103 370 T CB -0.356 68.639 68.868 0.211 0.000 0.921 370 T HN 1.119 nan 8.240 nan 0.000 0.510 374 E N 0.544 120.764 120.200 0.034 0.000 2.153 374 E HA -0.141 4.209 4.350 0.001 0.000 0.194 374 E C 2.120 178.785 176.600 0.109 0.000 0.988 374 E CA 1.905 58.347 56.400 0.070 0.000 0.811 374 E CB -0.263 29.461 29.700 0.039 0.000 0.746 374 E HN 0.864 nan 8.360 nan 0.000 0.466 375 T N -0.358 114.236 114.554 0.067 0.000 2.737 375 T HA -0.073 4.278 4.350 0.001 0.000 0.265 375 T C 2.175 176.909 174.700 0.056 0.000 1.038 375 T CA 1.042 63.174 62.100 0.053 0.000 1.144 375 T CB -0.285 68.603 68.868 0.034 0.000 0.866 375 T HN 0.161 nan 8.240 nan 0.000 0.434 376 A N 0.644 123.503 122.820 0.064 0.000 1.902 376 A HA -0.008 4.313 4.320 0.001 0.000 0.217 376 A C 2.202 179.825 177.584 0.066 0.000 1.181 376 A CA 1.606 53.678 52.037 0.058 0.000 0.623 376 A CB -1.320 17.717 19.000 0.061 0.000 0.818 376 A HN 0.578 nan 8.150 nan 0.000 0.443 377 Y N 0.921 121.194 120.300 -0.046 0.000 2.128 377 Y HA -0.143 4.408 4.550 0.002 0.000 0.284 377 Y C 2.492 178.368 175.900 -0.041 0.000 1.154 377 Y CA 1.629 59.689 58.100 -0.066 0.000 1.149 377 Y CB -0.867 37.557 38.460 -0.060 0.000 0.976 377 Y HN 0.225 nan 8.280 nan 0.000 0.505 378 G N 0.303 109.099 108.800 -0.008 0.000 2.440 378 G HA2 -0.234 3.727 3.960 0.001 0.000 0.218 378 G HA3 -0.234 3.727 3.960 0.001 0.000 0.218 378 G C 1.535 176.369 174.900 -0.110 0.000 1.154 378 G CA 1.068 46.113 45.100 -0.090 0.000 0.767 378 G HN 0.360 nan 8.290 nan 0.000 0.552 379 L N 0.330 121.517 121.223 -0.060 0.000 2.056 379 L HA 0.110 4.451 4.340 0.001 0.000 0.207 379 L C 2.959 179.785 176.870 -0.072 0.000 1.078 379 L CA 1.028 55.840 54.840 -0.048 0.000 0.749 379 L CB -1.186 40.864 42.059 -0.015 0.000 0.901 379 L HN 0.222 nan 8.230 nan 0.000 0.433 380 L N -1.066 120.097 121.223 -0.100 0.000 2.131 380 L HA -0.207 4.134 4.340 0.001 0.000 0.210 380 L C 2.344 179.122 176.870 -0.154 0.000 1.092 380 L CA 1.245 56.021 54.840 -0.107 0.000 0.759 380 L CB -0.708 41.278 42.059 -0.121 0.000 0.903 380 L HN 0.256 nan 8.230 nan 0.000 0.435 381 T N -0.392 114.009 114.554 -0.255 0.000 2.904 381 T HA -0.083 4.268 4.350 0.001 0.000 0.267 381 T C 1.978 176.602 174.700 -0.128 0.000 1.059 381 T CA 1.138 63.095 62.100 -0.240 0.000 1.137 381 T CB -0.092 68.565 68.868 -0.352 0.000 0.879 381 T HN 0.433 nan 8.240 nan 0.000 0.467 382 A N 1.218 123.976 122.820 -0.104 0.000 1.929 382 A HA 0.017 4.338 4.320 0.001 0.000 0.216 382 A C 1.321 178.880 177.584 -0.042 0.000 1.176 382 A CA 0.774 52.774 52.037 -0.061 0.000 0.628 382 A CB -0.030 18.941 19.000 -0.048 0.000 0.816 382 A HN 0.240 nan 8.150 nan 0.000 0.444 383 E N 0.555 120.731 120.200 -0.041 0.000 1.932 383 E HA 0.412 4.763 4.350 0.001 0.000 0.275 383 E C 0.977 177.565 176.600 -0.020 0.000 1.159 383 E CA 0.348 56.734 56.400 -0.023 0.000 0.905 383 E CB 0.854 30.546 29.700 -0.014 0.000 1.059 383 E HN 0.381 nan 8.360 nan 0.000 0.400 384 A N 2.752 125.562 122.820 -0.016 0.000 2.070 384 A HA -0.120 4.201 4.320 0.001 0.000 0.220 384 A C 2.038 179.619 177.584 -0.005 0.000 1.159 384 A CA 1.143 53.173 52.037 -0.011 0.000 0.656 384 A CB 0.174 19.168 19.000 -0.009 0.000 0.800 384 A HN 0.389 nan 8.150 nan 0.000 0.453 385 S N -0.591 115.107 115.700 -0.004 0.000 2.527 385 S HA 0.388 4.858 4.470 0.001 0.000 0.222 385 S C 0.931 175.534 174.600 0.004 0.000 0.985 385 S CA 0.336 58.535 58.200 -0.001 0.000 0.921 385 S CB -0.193 63.006 63.200 -0.001 0.000 0.772 385 S HN 0.714 nan 8.310 nan 0.000 0.529 386 A N 1.438 124.263 122.820 0.008 0.000 2.327 386 A HA 0.632 4.953 4.320 0.001 0.000 0.283 386 A C -0.354 177.251 177.584 0.035 0.000 1.127 386 A CA -0.305 51.745 52.037 0.022 0.000 0.810 386 A CB 0.623 19.640 19.000 0.028 0.000 1.066 386 A HN 0.154 nan 8.150 nan 0.000 0.492 387 V N 2.198 122.139 119.914 0.045 0.000 2.540 387 V HA 0.401 4.521 4.120 0.001 0.000 0.302 387 V C -0.761 175.396 176.094 0.106 0.000 1.035 387 V CA -0.409 61.924 62.300 0.056 0.000 0.873 387 V CB 1.543 33.372 31.823 0.010 0.000 0.992 387 V HN 0.986 nan 8.190 nan 0.000 0.428 388 W N 3.821 125.079 121.300 -0.069 0.000 2.570 388 W HA 0.774 5.434 4.660 -0.000 0.000 0.337 388 W C 0.225 176.681 176.519 -0.106 0.000 1.067 388 W CA -0.360 56.938 57.345 -0.077 0.000 1.229 388 W CB 1.876 31.296 29.460 -0.067 0.000 1.355 388 W HN 0.718 nan 8.180 nan 0.000 0.555 389 G N 2.871 110.991 108.800 -1.133 0.000 2.638 389 G HA2 0.494 4.455 3.960 0.001 0.000 0.302 389 G HA3 0.494 4.455 3.960 0.001 0.000 0.302 389 G C -0.776 173.027 174.900 -1.828 0.000 1.365 389 G CA -0.803 43.612 45.100 -1.142 0.000 0.987 389 G HN 1.008 nan 8.290 nan 0.000 0.495 390 C N 1.098 119.482 119.300 -1.526 0.000 2.649 390 C HA 0.373 4.833 4.460 0.001 0.000 0.377 390 C C 1.458 176.076 174.990 -0.619 0.000 1.321 390 C CA -0.456 57.817 59.018 -1.241 0.000 2.368 390 C CB 0.981 28.002 27.740 -1.198 0.000 2.597 390 C HN 0.729 nan 8.230 nan 0.000 0.678 391 D N 0.826 121.005 120.400 -0.368 0.000 2.190 391 D HA -0.108 4.533 4.640 0.001 0.000 0.200 391 D C 2.156 178.370 176.300 -0.144 0.000 0.992 391 D CA 2.040 55.926 54.000 -0.190 0.000 0.854 391 D CB -0.380 40.374 40.800 -0.076 0.000 0.936 391 D HN 0.814 nan 8.370 nan 0.000 0.462 392 T N 0.888 115.369 114.554 -0.120 0.000 2.701 392 T HA -0.085 4.266 4.350 0.001 0.000 0.263 392 T C 1.491 176.137 174.700 -0.090 0.000 1.040 392 T CA 0.526 62.591 62.100 -0.059 0.000 1.147 392 T CB -0.216 68.661 68.868 0.014 0.000 0.865 392 T HN 0.187 nan 8.240 nan 0.000 0.426 396 D N 0.000 120.363 120.400 -0.061 0.000 6.856 396 D HA 0.000 4.641 4.640 0.001 0.000 0.175 396 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 396 D CB 0.000 40.772 40.800 -0.047 0.000 0.688 396 D HN 0.000 nan 8.370 nan 0.000 0.683