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 2f9d_1_P DATA FIRST_RESID 377 DATA SEQUENCE SXTPEQLQAW RWEREIDERN RPLSDEELDA XFPEGYKVL 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 377 S HA 0.000 nan 4.470 nan 0.000 0.327 377 S C 0.000 174.553 174.600 -0.078 0.000 1.055 377 S CA 0.000 58.156 58.200 -0.073 0.000 1.107 377 S CB 0.000 63.155 63.200 -0.075 0.000 0.593 380 P HA -0.248 nan 4.420 nan 0.000 0.220 380 P C 1.670 178.931 177.300 -0.065 0.000 1.155 380 P CA 2.001 65.066 63.100 -0.057 0.000 0.880 380 P CB 0.101 31.775 31.700 -0.043 0.000 0.790 381 E N 0.589 120.762 120.200 -0.046 0.000 2.107 381 E HA -0.213 4.137 4.350 0.001 0.000 0.191 381 E C 1.833 178.403 176.600 -0.049 0.000 0.982 381 E CA 1.162 57.535 56.400 -0.045 0.000 0.809 381 E CB -1.050 28.645 29.700 -0.009 0.000 0.756 381 E HN 0.486 nan 8.360 nan 0.000 0.459 382 Q N 0.630 120.411 119.800 -0.031 0.000 2.378 382 Q HA 0.041 4.381 4.340 0.001 0.000 0.205 382 Q C 2.407 178.409 176.000 0.003 0.000 0.954 382 Q CA 0.563 56.363 55.803 -0.006 0.000 0.901 382 Q CB -0.341 28.398 28.738 0.002 0.000 0.981 382 Q HN 0.253 nan 8.270 nan 0.000 0.483 383 L N 0.513 121.710 121.223 -0.043 0.000 2.141 383 L HA -0.149 4.191 4.340 0.001 0.000 0.209 383 L C 2.652 179.505 176.870 -0.029 0.000 1.094 383 L CA 0.908 55.734 54.840 -0.023 0.000 0.763 383 L CB -0.265 41.744 42.059 -0.085 0.000 0.908 383 L HN 0.289 nan 8.230 nan 0.000 0.437 384 Q N -0.385 119.294 119.800 -0.201 0.000 2.079 384 Q HA -0.131 4.209 4.340 0.001 0.000 0.200 384 Q C 2.410 178.012 176.000 -0.663 0.000 0.974 384 Q CA 1.601 57.075 55.803 -0.548 0.000 0.840 384 Q CB -0.197 28.185 28.738 -0.594 0.000 0.898 384 Q HN 0.519 nan 8.270 nan 0.000 0.430 385 A N -0.156 122.506 122.820 -0.263 0.000 1.933 385 A HA -0.185 4.135 4.320 0.001 0.000 0.218 385 A C 1.829 179.444 177.584 0.052 0.000 1.175 385 A CA 1.254 53.261 52.037 -0.049 0.000 0.628 385 A CB -1.033 18.011 19.000 0.073 0.000 0.814 385 A HN 0.565 nan 8.150 nan 0.000 0.444 386 W N 0.440 121.673 121.300 -0.110 0.000 2.402 386 W HA -0.097 4.563 4.660 -0.000 0.000 0.286 386 W C 2.290 178.777 176.519 -0.052 0.000 1.221 386 W CA 1.664 58.974 57.345 -0.058 0.000 1.257 386 W CB -0.039 29.383 29.460 -0.064 0.000 1.120 386 W HN 0.218 nan 8.180 nan 0.000 0.551 387 R N -0.905 119.570 120.500 -0.041 0.000 2.073 387 R HA -0.124 4.217 4.340 0.001 0.000 0.229 387 R C 2.163 178.429 176.300 -0.058 0.000 1.120 387 R CA 2.032 58.030 56.100 -0.169 0.000 0.967 387 R CB -0.982 29.233 30.300 -0.141 0.000 0.862 387 R HN 0.311 nan 8.270 nan 0.000 0.436 388 W N 1.303 122.565 121.300 -0.063 0.000 2.317 388 W HA -0.233 4.428 4.660 0.001 0.000 0.318 388 W C 2.240 178.685 176.519 -0.123 0.000 1.227 388 W CA -0.182 57.122 57.345 -0.068 0.000 1.269 388 W CB -0.155 29.288 29.460 -0.028 0.000 1.155 388 W HN 0.066 nan 8.180 nan 0.000 0.484 389 E N 0.609 120.840 120.200 0.053 0.000 2.065 389 E HA -0.220 4.131 4.350 0.001 0.000 0.201 389 E C 1.998 178.492 176.600 -0.176 0.000 1.016 389 E CA 1.447 57.797 56.400 -0.083 0.000 0.818 389 E CB -0.651 28.950 29.700 -0.165 0.000 0.749 389 E HN 0.299 nan 8.360 nan 0.000 0.453 390 R N 0.546 120.841 120.500 -0.342 0.000 2.092 390 R HA -0.075 4.266 4.340 0.001 0.000 0.231 390 R C 2.280 178.486 176.300 -0.156 0.000 1.119 390 R CA 0.825 56.723 56.100 -0.336 0.000 0.970 390 R CB -0.499 29.480 30.300 -0.534 0.000 0.864 390 R HN 0.406 nan 8.270 nan 0.000 0.440 391 E N 1.087 121.240 120.200 -0.078 0.000 2.051 391 E HA -0.153 4.198 4.350 0.001 0.000 0.192 391 E C 1.903 178.492 176.600 -0.018 0.000 0.991 391 E CA 1.085 57.480 56.400 -0.008 0.000 0.799 391 E CB -0.024 29.730 29.700 0.090 0.000 0.748 391 E HN 0.198 nan 8.360 nan 0.000 0.449 392 I N 0.804 121.364 120.570 -0.016 0.000 2.546 392 I HA -0.169 4.002 4.170 0.001 0.000 0.255 392 I C 1.030 177.125 176.117 -0.037 0.000 1.163 392 I CA 1.470 62.754 61.300 -0.027 0.000 1.457 392 I CB -0.791 37.195 38.000 -0.024 0.000 1.092 392 I HN -0.028 nan 8.210 nan 0.000 0.434 393 D N 1.474 121.842 120.400 -0.052 0.000 2.144 393 D HA -0.228 4.412 4.640 0.001 0.000 0.199 393 D C 2.042 178.316 176.300 -0.043 0.000 0.984 393 D CA 1.517 55.487 54.000 -0.051 0.000 0.834 393 D CB -0.061 40.697 40.800 -0.069 0.000 0.955 393 D HN 0.470 nan 8.370 nan 0.000 0.465 394 E N 0.847 121.019 120.200 -0.045 0.000 2.107 394 E HA -0.056 4.294 4.350 0.001 0.000 0.191 394 E C 1.758 178.339 176.600 -0.030 0.000 0.982 394 E CA 0.864 57.243 56.400 -0.036 0.000 0.809 394 E CB 0.053 29.732 29.700 -0.035 0.000 0.756 394 E HN 0.143 nan 8.360 nan 0.000 0.459 395 R N -0.340 120.141 120.500 -0.031 0.000 2.307 395 R HA 0.098 4.439 4.340 0.001 0.000 0.199 395 R C 0.980 177.263 176.300 -0.028 0.000 1.000 395 R CA 0.747 56.829 56.100 -0.030 0.000 1.023 395 R CB 0.007 30.287 30.300 -0.033 0.000 0.908 395 R HN 0.009 nan 8.270 nan 0.000 0.473 396 N N 0.783 119.467 118.700 -0.027 0.000 2.200 396 N HA -0.001 4.739 4.740 0.001 0.000 0.224 396 N C -0.520 174.979 175.510 -0.019 0.000 1.179 396 N CA -0.231 52.806 53.050 -0.022 0.000 0.877 396 N CB 0.458 38.932 38.487 -0.022 0.000 1.072 396 N HN 0.067 nan 8.380 nan 0.000 0.519 397 R N 1.669 122.157 120.500 -0.020 0.000 2.537 397 R HA 0.170 4.511 4.340 0.001 0.000 0.280 397 R C -2.080 174.212 176.300 -0.013 0.000 1.058 397 R CA -0.806 55.284 56.100 -0.017 0.000 1.057 397 R CB 0.020 30.308 30.300 -0.020 0.000 0.973 397 R HN -0.001 nan 8.270 nan 0.000 0.438 398 P HA -0.003 nan 4.420 nan 0.000 0.266 398 P C -0.822 176.475 177.300 -0.005 0.000 1.195 398 P CA 0.255 63.353 63.100 -0.005 0.000 0.768 398 P CB 0.553 32.252 31.700 -0.003 0.000 0.838 399 L N 1.752 122.974 121.223 -0.001 0.000 2.329 399 L HA 0.328 4.668 4.340 0.001 0.000 0.279 399 L C 1.113 177.987 176.870 0.006 0.000 1.014 399 L CA -0.864 53.975 54.840 -0.001 0.000 0.814 399 L CB 1.729 43.786 42.059 -0.003 0.000 1.257 399 L HN 0.419 nan 8.230 nan 0.000 0.424 400 S N -0.323 115.379 115.700 0.004 0.000 2.608 400 S HA 0.088 4.559 4.470 0.001 0.000 0.261 400 S C 0.365 174.976 174.600 0.018 0.000 1.314 400 S CA -0.526 57.680 58.200 0.009 0.000 0.992 400 S CB 0.976 64.180 63.200 0.006 0.000 0.935 400 S HN 0.659 nan 8.310 nan 0.000 0.564 401 D N 0.000 120.414 120.400 0.023 0.000 2.264 401 D HA -0.039 4.602 4.640 0.001 0.000 0.208 401 D C 1.684 178.007 176.300 0.038 0.000 0.966 401 D CA 0.930 54.951 54.000 0.036 0.000 0.864 401 D CB 0.003 40.822 40.800 0.032 0.000 0.933 401 D HN 0.750 nan 8.370 nan 0.000 0.499 402 E N 0.707 120.921 120.200 0.023 0.000 2.051 402 E HA -0.169 4.181 4.350 0.001 0.000 0.189 402 E C 1.791 178.396 176.600 0.009 0.000 0.979 402 E CA 0.536 56.947 56.400 0.019 0.000 0.803 402 E CB 0.185 29.891 29.700 0.011 0.000 0.761 402 E HN 0.175 nan 8.360 nan 0.000 0.451 403 E N 0.557 120.756 120.200 -0.001 0.000 2.065 403 E HA -0.238 4.113 4.350 0.001 0.000 0.201 403 E C 2.210 178.791 176.600 -0.031 0.000 1.016 403 E CA 1.113 57.501 56.400 -0.021 0.000 0.818 403 E CB -0.205 29.483 29.700 -0.021 0.000 0.749 403 E HN 0.181 nan 8.360 nan 0.000 0.453 404 L N 1.753 122.980 121.223 0.006 0.000 2.017 404 L HA -0.172 4.169 4.340 0.001 0.000 0.208 404 L C 1.901 178.836 176.870 0.109 0.000 1.073 404 L CA 1.771 56.638 54.840 0.046 0.000 0.745 404 L CB -0.637 41.492 42.059 0.117 0.000 0.894 404 L HN 0.074 nan 8.230 nan 0.000 0.432 405 D N -0.384 120.093 120.400 0.129 0.000 2.178 405 D HA -0.083 4.558 4.640 0.001 0.000 0.201 405 D C 1.082 177.452 176.300 0.118 0.000 0.980 405 D CA 1.011 55.120 54.000 0.182 0.000 0.842 405 D CB 0.185 41.048 40.800 0.106 0.000 0.948 405 D HN 0.398 nan 8.370 nan 0.000 0.472 409 P HA 0.344 nan 4.420 nan 0.000 0.276 409 P C -0.420 177.008 177.300 0.214 0.000 1.261 409 P CA -0.511 62.674 63.100 0.142 0.000 0.800 409 P CB 0.913 32.692 31.700 0.132 0.000 1.066 410 E N -0.725 119.580 120.200 0.176 0.000 2.442 410 E HA 0.262 4.612 4.350 0.001 0.000 0.260 410 E C 0.696 177.444 176.600 0.246 0.000 1.148 410 E CA 0.955 57.457 56.400 0.170 0.000 0.976 410 E CB -0.253 29.506 29.700 0.099 0.000 0.967 410 E HN 0.828 nan 8.360 nan 0.000 0.454 411 G N 1.081 109.961 108.800 0.133 0.000 2.142 411 G HA2 -0.261 3.700 3.960 0.001 0.000 0.225 411 G HA3 -0.261 3.700 3.960 0.001 0.000 0.225 411 G C -0.856 173.858 174.900 -0.309 0.000 1.015 411 G CA -0.222 44.843 45.100 -0.058 0.000 0.716 411 G HN 0.377 nan 8.290 nan 0.000 0.508 412 Y N -0.515 119.762 120.300 -0.038 0.000 2.425 412 Y HA 0.645 5.195 4.550 0.001 0.000 0.344 412 Y C 0.408 176.258 175.900 -0.083 0.000 0.969 412 Y CA -1.008 57.046 58.100 -0.077 0.000 1.052 412 Y CB 1.827 40.206 38.460 -0.135 0.000 1.215 412 Y HN -0.005 nan 8.280 nan 0.000 0.451 413 K N 2.522 122.935 120.400 0.023 0.000 2.159 413 K HA 0.512 4.833 4.320 0.001 0.000 0.266 413 K C -1.113 175.479 176.600 -0.013 0.000 0.975 413 K CA -0.634 55.651 56.287 -0.004 0.000 0.865 413 K CB 1.425 33.910 32.500 -0.024 0.000 1.087 413 K HN 0.506 nan 8.250 nan 0.000 0.446 414 V N 6.009 125.907 119.914 -0.027 0.000 2.479 414 V HA 0.075 4.196 4.120 0.001 0.000 0.281 414 V C 0.940 177.018 176.094 -0.028 0.000 1.031 414 V CA -0.188 62.087 62.300 -0.043 0.000 1.038 414 V CB 0.371 32.171 31.823 -0.039 0.000 0.981 414 V HN 0.671 nan 8.190 nan 0.000 0.478 415 L N 0.000 121.206 121.223 -0.029 0.000 2.949 415 L HA 0.000 4.341 4.340 0.001 0.000 0.249 415 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 415 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 415 L HN 0.000 nan 8.230 nan 0.000 0.502