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 1nvp_1_C DATA FIRST_RESID 330 DATA SEQUENCE DTENVVVCQY DKIHRSKNKW KFHLKDGIMN LNGRDYIFSK AIGDAEW 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 330 D HA 0.000 nan 4.640 nan 0.000 0.175 330 D C 0.000 176.305 176.300 0.009 0.000 2.045 330 D CA 0.000 54.004 54.000 0.007 0.000 0.868 330 D CB 0.000 40.805 40.800 0.008 0.000 0.688 331 T N 0.879 115.441 114.554 0.013 0.000 2.913 331 T HA 0.471 4.821 4.350 0.000 0.000 0.297 331 T C -0.077 174.632 174.700 0.014 0.000 1.029 331 T CA 0.219 62.329 62.100 0.016 0.000 1.104 331 T CB 1.467 70.351 68.868 0.027 0.000 0.964 331 T HN 0.479 nan 8.240 nan 0.000 0.532 332 E N 3.436 123.643 120.200 0.013 0.000 2.044 332 E HA 0.061 4.411 4.350 0.000 0.000 0.282 332 E C -0.334 176.276 176.600 0.016 0.000 1.031 332 E CA -0.768 55.638 56.400 0.010 0.000 0.824 332 E CB 0.202 29.906 29.700 0.008 0.000 1.076 332 E HN 0.452 nan 8.360 nan 0.000 0.395 333 N N 3.827 122.536 118.700 0.014 0.000 2.452 333 N HA 0.075 4.816 4.740 0.000 0.000 0.266 333 N C -0.837 174.682 175.510 0.014 0.000 1.209 333 N CA 0.207 53.269 53.050 0.019 0.000 0.929 333 N CB 1.385 39.877 38.487 0.008 0.000 1.063 333 N HN 0.185 nan 8.380 nan 0.000 0.472 334 V N 2.005 121.934 119.914 0.026 0.000 3.007 334 V HA 0.450 4.570 4.120 0.000 0.000 0.311 334 V C -0.214 175.903 176.094 0.038 0.000 1.120 334 V CA -0.844 61.469 62.300 0.023 0.000 0.980 334 V CB 2.642 34.477 31.823 0.019 0.000 1.033 334 V HN 0.265 nan 8.190 nan 0.000 0.429 335 V N 3.313 123.250 119.914 0.039 0.000 2.577 335 V HA 0.561 4.681 4.120 0.000 0.000 0.303 335 V C -0.767 175.360 176.094 0.055 0.000 1.042 335 V CA -0.539 61.801 62.300 0.068 0.000 0.872 335 V CB 2.086 33.977 31.823 0.112 0.000 0.998 335 V HN 0.597 nan 8.190 nan 0.000 0.423 336 V N 4.813 124.744 119.914 0.028 0.000 2.444 336 V HA 0.739 4.859 4.120 0.000 0.000 0.294 336 V C 0.029 176.124 176.094 0.002 0.000 1.022 336 V CA -0.256 62.057 62.300 0.022 0.000 0.850 336 V CB 1.321 33.145 31.823 0.002 0.000 0.992 336 V HN 1.201 nan 8.190 nan 0.000 0.426 337 C N 3.372 122.707 119.300 0.059 0.000 3.213 337 C HA 0.795 5.255 4.460 0.000 0.000 0.378 337 C C -1.114 173.941 174.990 0.108 0.000 2.095 337 C CA -0.853 58.205 59.018 0.067 0.000 1.161 337 C CB 1.683 29.543 27.740 0.201 0.000 2.466 337 C HN 0.709 nan 8.230 nan 0.000 0.426 338 Q N -0.061 119.815 119.800 0.126 0.000 2.413 338 Q HA 0.659 5.000 4.340 0.000 0.000 0.276 338 Q C -1.779 174.319 176.000 0.163 0.000 1.099 338 Q CA -0.381 55.466 55.803 0.073 0.000 0.814 338 Q CB 2.524 31.253 28.738 -0.015 0.000 1.379 338 Q HN 0.788 nan 8.270 nan 0.000 0.436 339 Y N -1.277 119.102 120.300 0.131 0.000 2.387 339 Y HA 0.483 5.033 4.550 0.001 0.000 0.336 339 Y C -0.180 175.797 175.900 0.128 0.000 1.067 339 Y CA -0.839 57.352 58.100 0.153 0.000 1.114 339 Y CB 1.061 39.617 38.460 0.160 0.000 1.208 339 Y HN 0.517 nan 8.280 nan 0.000 0.458 340 D N 1.151 121.731 120.400 0.300 0.000 2.320 340 D HA 0.098 4.739 4.640 0.000 0.000 0.228 340 D C -0.172 176.284 176.300 0.259 0.000 0.978 340 D CA 1.167 55.289 54.000 0.204 0.000 0.905 340 D CB 0.425 41.342 40.800 0.194 0.000 1.051 340 D HN 0.396 nan 8.370 nan 0.000 0.471 341 K N 0.715 121.273 120.400 0.263 0.000 2.535 341 K HA 0.370 4.690 4.320 0.000 0.000 0.251 341 K C -1.043 175.603 176.600 0.076 0.000 0.942 341 K CA -0.555 55.802 56.287 0.116 0.000 0.798 341 K CB 2.887 35.326 32.500 -0.102 0.000 1.267 341 K HN -0.069 nan 8.250 nan 0.000 0.434 342 I N 2.443 123.029 120.570 0.027 0.000 2.433 342 I HA 0.328 4.499 4.170 0.000 0.000 0.292 342 I C -0.314 175.762 176.117 -0.067 0.000 1.001 342 I CA -0.529 60.763 61.300 -0.014 0.000 1.119 342 I CB 1.400 39.374 38.000 -0.043 0.000 1.289 342 I HN 0.640 nan 8.210 nan 0.000 0.438 343 H N 6.021 124.940 119.070 -0.252 0.000 2.768 343 H HA 0.693 5.250 4.556 0.000 0.000 0.371 343 H C -1.159 173.873 175.328 -0.493 0.000 1.151 343 H CA -0.684 55.167 56.048 -0.328 0.000 1.165 343 H CB 2.086 31.683 29.762 -0.275 0.000 1.722 343 H HN 0.618 nan 8.280 nan 0.000 0.543 344 R N 3.378 123.046 120.500 -1.387 0.000 2.651 344 R HA 0.576 4.916 4.340 0.000 0.000 0.278 344 R C -1.651 173.989 176.300 -1.101 0.000 1.010 344 R CA -0.639 54.639 56.100 -1.371 0.000 0.896 344 R CB 1.780 30.977 30.300 -1.839 0.000 1.211 344 R HN 0.654 nan 8.270 nan 0.000 0.456 345 S N 3.220 118.509 115.700 -0.685 0.000 2.672 345 S HA 0.369 4.840 4.470 0.000 0.000 0.291 345 S C -0.758 173.693 174.600 -0.250 0.000 1.145 345 S CA -0.734 57.247 58.200 -0.366 0.000 1.013 345 S CB 1.500 64.602 63.200 -0.162 0.000 1.017 345 S HN 0.738 nan 8.310 nan 0.000 0.487 346 K N 2.275 122.555 120.400 -0.199 0.000 1.791 346 K HA -0.205 4.115 4.320 0.000 0.000 0.140 346 K C 0.422 176.969 176.600 -0.089 0.000 1.312 346 K CA 1.760 57.987 56.287 -0.099 0.000 0.382 346 K CB -1.150 31.330 32.500 -0.033 0.000 0.635 346 K HN 0.836 nan 8.250 nan 0.000 0.838 347 N N 2.092 120.820 118.700 0.047 0.000 2.320 347 N HA 0.020 4.760 4.740 0.000 0.000 0.237 347 N C -0.758 174.900 175.510 0.246 0.000 1.129 347 N CA 0.042 53.223 53.050 0.219 0.000 0.854 347 N CB 0.384 39.084 38.487 0.355 0.000 1.083 347 N HN 0.163 nan 8.380 nan 0.000 0.504 348 K N 0.972 121.399 120.400 0.043 0.000 2.263 348 K HA 0.221 4.541 4.320 0.000 0.000 0.272 348 K C -0.909 175.658 176.600 -0.055 0.000 1.033 348 K CA -0.191 56.143 56.287 0.077 0.000 0.884 348 K CB 0.676 33.191 32.500 0.026 0.000 1.107 348 K HN 0.137 nan 8.250 nan 0.000 0.460 349 W N 1.959 123.198 121.300 -0.101 0.000 2.606 349 W HA 0.424 5.084 4.660 0.000 0.000 0.332 349 W C 0.230 176.535 176.519 -0.358 0.000 1.052 349 W CA -0.587 56.563 57.345 -0.324 0.000 1.223 349 W CB 1.374 30.562 29.460 -0.453 0.000 1.383 349 W HN 0.176 nan 8.180 nan 0.000 0.524 350 K N 2.513 122.776 120.400 -0.228 0.000 2.397 350 K HA 0.545 4.865 4.320 0.000 0.000 0.253 350 K C -1.581 174.919 176.600 -0.166 0.000 0.932 350 K CA -0.909 55.347 56.287 -0.051 0.000 0.795 350 K CB 1.843 34.430 32.500 0.145 0.000 1.159 350 K HN 0.174 nan 8.250 nan 0.000 0.424 351 F N 1.512 121.635 119.950 0.288 0.000 2.482 351 F HA 0.337 4.864 4.527 0.000 0.000 0.331 351 F C 0.396 176.403 175.800 0.346 0.000 1.115 351 F CA -0.706 57.456 58.000 0.271 0.000 0.955 351 F CB 1.250 40.344 39.000 0.156 0.000 1.136 351 F HN 0.363 nan 8.300 nan 0.000 0.452 352 H N 5.011 124.226 119.070 0.242 0.000 2.725 352 H HA 0.495 5.051 4.556 0.000 0.000 0.283 352 H C -0.697 174.744 175.328 0.188 0.000 1.110 352 H CA -0.521 55.623 56.048 0.160 0.000 1.289 352 H CB 1.048 30.882 29.762 0.120 0.000 1.400 352 H HN 0.447 nan 8.280 nan 0.000 0.493 353 L N 3.031 124.379 121.223 0.209 0.000 2.332 353 L HA 0.555 4.895 4.340 0.000 0.000 0.269 353 L C -0.009 177.012 176.870 0.251 0.000 1.016 353 L CA -0.890 54.091 54.840 0.236 0.000 0.809 353 L CB 1.821 44.007 42.059 0.212 0.000 1.280 353 L HN 0.517 nan 8.230 nan 0.000 0.447 354 K N -1.373 119.277 120.400 0.416 0.000 2.548 354 K HA 0.356 4.676 4.320 0.000 0.000 0.282 354 K C -1.462 175.333 176.600 0.325 0.000 1.006 354 K CA -0.897 55.649 56.287 0.432 0.000 0.892 354 K CB 1.564 34.191 32.500 0.211 0.000 1.499 354 K HN 0.416 nan 8.250 nan 0.000 0.433 355 D N 0.075 120.556 120.400 0.136 0.000 2.886 355 D HA -0.134 4.507 4.640 0.000 0.000 0.221 355 D C -0.399 175.695 176.300 -0.342 0.000 1.227 355 D CA 1.862 55.803 54.000 -0.099 0.000 0.746 355 D CB -1.000 39.779 40.800 -0.034 0.000 0.935 355 D HN 0.793 nan 8.370 nan 0.000 0.399 356 G N -0.045 108.126 108.800 -1.049 0.000 2.482 356 G HA2 0.688 4.648 3.960 0.000 0.000 0.317 356 G HA3 0.688 4.648 3.960 0.000 0.000 0.317 356 G C -0.149 174.255 174.900 -0.826 0.000 1.241 356 G CA -0.754 43.648 45.100 -1.163 0.000 0.967 356 G HN 0.257 nan 8.290 nan 0.000 0.482 357 I N 1.945 122.295 120.570 -0.367 0.000 2.382 357 I HA 0.333 4.503 4.170 0.000 0.000 0.286 357 I C -0.055 176.030 176.117 -0.054 0.000 1.002 357 I CA -0.314 60.883 61.300 -0.171 0.000 1.135 357 I CB 1.696 39.635 38.000 -0.103 0.000 1.288 357 I HN 0.184 nan 8.210 nan 0.000 0.448 358 M N 5.922 125.550 119.600 0.046 0.000 2.508 358 M HA 0.389 4.869 4.480 0.000 0.000 0.327 358 M C -0.371 176.039 176.300 0.184 0.000 1.160 358 M CA -0.546 54.833 55.300 0.131 0.000 0.980 358 M CB 2.069 34.782 32.600 0.189 0.000 1.693 358 M HN 0.436 nan 8.290 nan 0.000 0.452 359 N N 3.659 122.446 118.700 0.144 0.000 2.623 359 N HA 0.443 5.184 4.740 0.000 0.000 0.256 359 N C -2.196 173.400 175.510 0.143 0.000 1.045 359 N CA -0.167 52.966 53.050 0.139 0.000 0.863 359 N CB 0.905 39.431 38.487 0.065 0.000 1.182 359 N HN 0.671 nan 8.380 nan 0.000 0.523 360 L N 3.032 124.398 121.223 0.238 0.000 2.313 360 L HA 0.428 4.768 4.340 0.000 0.000 0.283 360 L C 0.717 177.686 176.870 0.164 0.000 1.013 360 L CA -0.792 54.138 54.840 0.150 0.000 0.816 360 L CB 1.249 43.334 42.059 0.043 0.000 1.236 360 L HN 0.465 nan 8.230 nan 0.000 0.419 361 N N 2.736 121.488 118.700 0.086 0.000 2.778 361 N HA -0.234 4.506 4.740 0.000 0.000 0.249 361 N C 0.902 176.451 175.510 0.064 0.000 1.069 361 N CA 1.353 54.444 53.050 0.068 0.000 0.831 361 N CB -0.851 37.680 38.487 0.073 0.000 1.142 361 N HN 1.165 nan 8.380 nan 0.000 0.573 362 G N -2.429 106.411 108.800 0.068 0.000 2.278 362 G HA2 -0.103 3.858 3.960 0.000 0.000 0.210 362 G HA3 -0.103 3.858 3.960 0.000 0.000 0.210 362 G C 0.247 175.161 174.900 0.024 0.000 1.000 362 G CA 1.036 46.159 45.100 0.039 0.000 0.635 362 G HN 0.877 nan 8.290 nan 0.000 0.495 363 R N 0.471 121.001 120.500 0.049 0.000 2.528 363 R HA 0.694 5.034 4.340 0.000 0.000 0.271 363 R C -0.413 175.820 176.300 -0.112 0.000 1.056 363 R CA 0.416 56.470 56.100 -0.076 0.000 1.117 363 R CB 0.166 30.377 30.300 -0.149 0.000 1.085 363 R HN 0.248 nan 8.270 nan 0.000 0.530 364 D N -0.140 120.078 120.400 -0.302 0.000 2.217 364 D HA 0.541 5.181 4.640 0.000 0.000 0.243 364 D C -1.223 174.842 176.300 -0.392 0.000 1.054 364 D CA 0.310 54.191 54.000 -0.198 0.000 0.838 364 D CB 0.923 41.650 40.800 -0.122 0.000 1.162 364 D HN 0.500 nan 8.370 nan 0.000 0.472 365 Y N 0.930 121.232 120.300 0.004 0.000 2.605 365 Y HA 0.658 5.209 4.550 0.000 0.000 0.343 365 Y C -0.097 175.798 175.900 -0.010 0.000 1.036 365 Y CA -0.996 57.114 58.100 0.017 0.000 1.065 365 Y CB 1.493 39.985 38.460 0.053 0.000 1.288 365 Y HN 0.135 nan 8.280 nan 0.000 0.481 366 I N 1.995 122.667 120.570 0.169 0.000 2.894 366 I HA 0.508 4.678 4.170 0.000 0.000 0.302 366 I C -1.541 174.638 176.117 0.104 0.000 1.188 366 I CA -0.976 60.331 61.300 0.011 0.000 1.014 366 I CB 2.543 40.524 38.000 -0.031 0.000 1.242 366 I HN 0.544 nan 8.210 nan 0.000 0.430 367 F N 1.226 121.207 119.950 0.052 0.000 2.631 367 F HA 0.520 5.047 4.527 0.000 0.000 0.308 367 F C 0.412 176.230 175.800 0.030 0.000 1.097 367 F CA -0.922 57.100 58.000 0.037 0.000 0.952 367 F CB 1.165 40.182 39.000 0.028 0.000 1.307 367 F HN 0.401 nan 8.300 nan 0.000 0.450 368 S N -0.015 115.893 115.700 0.347 0.000 2.470 368 S HA 0.362 4.832 4.470 0.000 0.000 0.222 368 S C 0.103 174.912 174.600 0.348 0.000 1.024 368 S CA 0.184 58.526 58.200 0.237 0.000 0.931 368 S CB -0.100 63.178 63.200 0.130 0.000 0.791 368 S HN 0.625 nan 8.310 nan 0.000 0.513 369 K N 0.404 121.018 120.400 0.357 0.000 2.523 369 K HA 0.716 5.037 4.320 0.000 0.000 0.257 369 K C -1.907 174.539 176.600 -0.257 0.000 0.932 369 K CA -0.407 55.953 56.287 0.121 0.000 0.812 369 K CB 2.456 34.980 32.500 0.039 0.000 1.326 369 K HN 0.231 nan 8.250 nan 0.000 0.433 370 A N 3.641 126.153 122.820 -0.513 0.000 2.398 370 A HA 0.691 5.012 4.320 0.000 0.000 0.301 370 A C -1.123 176.264 177.584 -0.328 0.000 1.041 370 A CA -0.659 50.951 52.037 -0.712 0.000 0.711 370 A CB 0.706 18.796 19.000 -1.517 0.000 1.240 370 A HN 0.652 nan 8.150 nan 0.000 0.420 371 I N 2.259 122.686 120.570 -0.239 0.000 2.436 371 I HA 0.625 4.796 4.170 0.000 0.000 0.289 371 I C 0.592 176.684 176.117 -0.042 0.000 1.010 371 I CA -0.381 60.834 61.300 -0.142 0.000 1.098 371 I CB 2.294 40.173 38.000 -0.202 0.000 1.266 371 I HN 0.774 nan 8.210 nan 0.000 0.434 372 G N 4.199 113.073 108.800 0.123 0.000 2.658 372 G HA2 0.645 4.605 3.960 0.000 0.000 0.292 372 G HA3 0.645 4.605 3.960 0.000 0.000 0.292 372 G C -1.801 173.339 174.900 0.401 0.000 1.320 372 G CA -0.342 44.868 45.100 0.184 0.000 0.933 372 G HN 0.447 nan 8.290 nan 0.000 0.476 373 D N -0.407 120.181 120.400 0.314 0.000 2.879 373 D HA 0.681 5.321 4.640 0.000 0.000 0.236 373 D C -0.508 175.993 176.300 0.335 0.000 1.171 373 D CA 0.017 54.215 54.000 0.329 0.000 0.868 373 D CB 2.247 43.158 40.800 0.185 0.000 1.598 373 D HN 0.728 nan 8.370 nan 0.000 0.497 374 A N 1.743 124.803 122.820 0.401 0.000 2.589 374 A HA 0.539 4.859 4.320 0.000 0.000 0.296 374 A C -1.071 176.702 177.584 0.316 0.000 1.062 374 A CA -0.721 51.510 52.037 0.324 0.000 0.686 374 A CB 1.704 20.923 19.000 0.364 0.000 1.282 374 A HN 0.401 nan 8.150 nan 0.000 0.404 375 E N 0.415 120.757 120.200 0.238 0.000 2.191 375 E HA 0.400 4.750 4.350 0.000 0.000 0.274 375 E C -1.115 175.654 176.600 0.281 0.000 0.948 375 E CA -0.359 56.197 56.400 0.260 0.000 0.802 375 E CB 1.967 31.763 29.700 0.160 0.000 1.137 375 E HN 0.639 nan 8.360 nan 0.000 0.397 376 W N 0.000 121.396 121.300 0.160 0.000 0.000 376 W HA 0.000 4.660 4.660 -0.000 0.000 0.000 376 W CA 0.000 57.402 57.345 0.095 0.000 0.000 376 W CB 0.000 29.560 29.460 0.166 0.000 0.000 376 W HN 0.000 nan 8.180 nan 0.000 0.000