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 2nnt_1_D DATA FIRST_RESID 500 DATA SEQUENCE MGATAVSEWT EYKTADGKTF YYNNRTLEST W 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 500 M HA 0.000 4.447 4.480 -0.055 0.000 0.227 500 M C 0.000 176.287 176.300 -0.022 0.000 1.140 500 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 500 M CB 0.000 32.570 32.600 -0.049 0.000 1.302 501 G N 2.777 111.568 108.800 -0.015 0.000 2.932 501 G HA2 0.366 4.324 3.960 -0.002 0.000 0.283 501 G HA3 0.366 4.323 3.960 -0.004 0.000 0.283 501 G C -2.502 172.403 174.900 0.007 0.000 1.336 501 G CA -0.677 44.421 45.100 -0.003 0.000 1.056 501 G HN -0.029 8.249 8.290 -0.020 0.000 0.522 502 A N -1.608 121.219 122.820 0.012 0.000 2.286 502 A HA 0.432 4.767 4.320 0.024 0.000 0.286 502 A C 0.241 177.838 177.584 0.023 0.000 1.097 502 A CA -0.325 51.724 52.037 0.020 0.000 0.821 502 A CB 1.352 20.363 19.000 0.019 0.000 1.076 502 A HN 0.062 8.217 8.150 0.009 0.000 0.490 503 T N 0.723 115.295 114.554 0.031 0.000 2.952 503 T HA 0.115 4.484 4.350 0.032 0.000 0.305 503 T C -1.760 172.964 174.700 0.041 0.000 1.064 503 T CA 0.093 62.214 62.100 0.036 0.000 1.008 503 T CB 0.756 69.648 68.868 0.040 0.000 1.078 503 T HN -0.016 8.244 8.240 0.033 0.000 0.459 504 A N 6.086 128.933 122.820 0.045 0.000 2.437 504 A HA 0.267 4.620 4.320 0.056 0.000 0.293 504 A C -1.901 175.721 177.584 0.063 0.000 1.038 504 A CA -0.235 51.835 52.037 0.054 0.000 0.708 504 A CB 1.804 20.837 19.000 0.055 0.000 1.251 504 A HN 0.058 8.233 8.150 0.042 0.000 0.409 505 V N 0.970 120.927 119.914 0.071 0.000 2.732 505 V HA 0.311 4.483 4.120 0.086 0.000 0.310 505 V C -0.817 175.348 176.094 0.118 0.000 1.053 505 V CA -0.598 61.752 62.300 0.085 0.000 0.957 505 V CB 1.415 33.279 31.823 0.069 0.000 1.018 505 V HN 0.055 8.285 8.190 0.068 0.000 0.452 506 S N 5.565 121.359 115.700 0.157 0.000 2.465 506 S HA 0.146 4.786 4.470 0.283 0.000 0.186 506 S C -1.426 173.395 174.600 0.369 0.000 0.839 506 S CA -0.035 58.333 58.200 0.279 0.000 1.037 506 S CB 0.280 63.631 63.200 0.252 0.000 1.407 506 S HN 0.033 8.430 8.310 0.145 0.000 0.396 507 E N 1.994 122.388 120.200 0.323 0.000 2.218 507 E HA 0.186 4.734 4.350 0.330 0.000 0.263 507 E C -0.744 175.996 176.600 0.233 0.000 0.879 507 E CA -0.902 55.666 56.400 0.279 0.000 0.762 507 E CB 1.325 31.117 29.700 0.153 0.000 1.166 507 E HN -0.094 8.372 8.360 0.177 0.000 0.415 508 W N 5.758 127.091 121.300 0.055 0.000 2.060 508 W HA 0.213 4.893 4.660 0.033 0.000 0.347 508 W C -0.150 176.408 176.519 0.065 0.000 0.831 508 W CA -0.928 56.444 57.345 0.045 0.000 1.590 508 W CB -0.258 29.220 29.460 0.031 0.000 1.737 508 W HN 0.503 9.031 8.180 0.581 0.000 0.329 509 T N 2.033 116.629 114.554 0.070 0.000 3.316 509 T HA 0.094 4.575 4.350 0.218 0.000 0.341 509 T C -0.452 174.262 174.700 0.023 0.000 1.397 509 T CA -0.833 61.364 62.100 0.161 0.000 1.085 509 T CB 0.040 69.075 68.868 0.279 0.000 1.160 509 T HN -0.056 8.134 8.240 -0.084 0.000 0.694 510 E N 6.841 127.049 120.200 0.012 0.000 1.963 510 E HA 0.063 4.251 4.350 -0.269 0.000 0.274 510 E C -1.318 175.258 176.600 -0.040 0.000 1.061 510 E CA -0.590 55.750 56.400 -0.099 0.000 0.847 510 E CB 0.057 29.734 29.700 -0.038 0.000 1.083 510 E HN 0.326 8.746 8.360 0.099 0.000 0.402 511 Y N 2.617 122.859 120.300 -0.097 0.000 2.326 511 Y HA 0.327 4.832 4.550 -0.075 0.000 0.331 511 Y C -0.662 175.162 175.900 -0.127 0.000 0.962 511 Y CA -1.745 56.278 58.100 -0.128 0.000 1.167 511 Y CB 0.957 39.271 38.460 -0.244 0.000 1.148 511 Y HN -0.369 7.414 8.280 -0.827 0.000 0.463 512 K N 6.600 127.010 120.400 0.017 0.000 2.449 512 K HA 0.259 4.547 4.320 -0.054 0.000 0.257 512 K C -0.739 175.870 176.600 0.015 0.000 0.989 512 K CA -0.619 55.657 56.287 -0.018 0.000 0.916 512 K CB 0.488 32.967 32.500 -0.034 0.000 1.136 512 K HN 0.423 8.705 8.250 0.052 0.000 0.439 513 T N 4.156 118.718 114.554 0.015 0.000 2.795 513 T HA 0.173 4.530 4.350 0.011 0.000 0.282 513 T C -0.512 174.183 174.700 -0.009 0.000 0.980 513 T CA -0.908 61.196 62.100 0.005 0.000 1.012 513 T CB 1.433 70.298 68.868 -0.005 0.000 0.936 513 T HN 0.244 8.491 8.240 0.011 0.000 0.457 514 A N 4.504 127.319 122.820 -0.008 0.000 1.877 514 A HA -0.220 4.092 4.320 -0.014 0.000 0.216 514 A C 0.372 177.947 177.584 -0.016 0.000 1.186 514 A CA 1.726 53.757 52.037 -0.011 0.000 0.620 514 A CB 0.045 19.041 19.000 -0.006 0.000 0.822 514 A HN 0.538 8.687 8.150 -0.002 0.000 0.443 515 D N -1.269 119.120 120.400 -0.018 0.000 2.446 515 D HA 0.063 4.687 4.640 -0.026 0.000 0.251 515 D C -0.518 175.759 176.300 -0.039 0.000 1.137 515 D CA -0.557 53.427 54.000 -0.026 0.000 0.890 515 D CB 0.144 40.931 40.800 -0.022 0.000 1.071 515 D HN -0.329 8.033 8.370 -0.014 0.000 0.528 516 G N 3.026 111.800 108.800 -0.043 0.000 3.090 516 G HA2 -0.071 3.856 3.960 -0.056 0.000 0.259 516 G HA3 -0.071 3.862 3.960 -0.045 0.000 0.259 516 G C 0.315 175.158 174.900 -0.094 0.000 0.797 516 G CA -0.133 44.932 45.100 -0.058 0.000 2.032 516 G HN 0.500 8.769 8.290 -0.035 0.000 0.614 517 K N 3.223 123.547 120.400 -0.127 0.000 3.226 517 K HA 0.062 4.256 4.320 -0.210 0.000 0.268 517 K C -0.437 175.927 176.600 -0.394 0.000 1.217 517 K CA -1.754 54.407 56.287 -0.211 0.000 1.242 517 K CB -1.883 30.514 32.500 -0.172 0.000 1.389 517 K HN 0.287 8.378 8.250 -0.099 0.100 0.406 518 T N 1.861 116.234 114.554 -0.302 0.000 2.919 518 T HA -0.086 4.128 4.350 -0.226 0.000 0.302 518 T C -0.682 173.782 174.700 -0.394 0.000 1.031 518 T CA 0.686 62.631 62.100 -0.258 0.000 1.127 518 T CB 0.526 69.337 68.868 -0.095 0.000 0.952 518 T HN -0.568 7.504 8.240 -0.197 0.050 0.540 519 F N 6.317 126.310 119.950 0.071 0.000 2.347 519 F HA 0.275 4.851 4.527 0.082 0.000 0.366 519 F C -0.943 174.935 175.800 0.130 0.000 1.107 519 F CA -0.632 57.417 58.000 0.081 0.000 1.058 519 F CB 0.547 39.580 39.000 0.054 0.000 1.236 519 F HN 0.037 8.364 8.300 0.045 0.000 0.456 520 Y N 7.261 127.625 120.300 0.107 0.000 2.294 520 Y HA 0.134 4.675 4.550 -0.016 0.000 0.329 520 Y C -2.110 173.793 175.900 0.006 0.000 1.135 520 Y CA 0.221 58.310 58.100 -0.018 0.000 1.213 520 Y CB 1.387 39.734 38.460 -0.187 0.000 1.141 520 Y HN -0.018 8.429 8.280 0.278 0.000 0.446 521 Y N 7.124 127.120 120.300 -0.507 0.000 2.331 521 Y HA 0.182 4.543 4.550 -0.315 0.000 0.338 521 Y C -1.695 173.842 175.900 -0.605 0.000 0.992 521 Y CA -0.159 57.698 58.100 -0.404 0.000 1.121 521 Y CB 0.607 38.954 38.460 -0.189 0.000 1.184 521 Y HN -0.102 8.061 8.280 -0.195 0.000 0.469 522 N N 7.225 125.324 118.700 -1.001 0.000 2.500 522 N HA 0.003 4.519 4.740 -0.372 0.000 0.291 522 N C -2.237 172.968 175.510 -0.508 0.000 1.092 522 N CA 0.386 53.077 53.050 -0.598 0.000 0.890 522 N CB 1.990 40.190 38.487 -0.479 0.000 1.466 522 N HN 0.289 7.921 8.380 -1.248 0.000 0.507 523 N N 4.044 122.624 118.700 -0.200 0.000 2.296 523 N HA 0.081 4.744 4.740 -0.127 0.000 0.294 523 N C -0.716 174.794 175.510 -0.001 0.000 1.033 523 N CA -0.303 52.702 53.050 -0.075 0.000 0.839 523 N CB 1.696 40.242 38.487 0.098 0.000 1.395 523 N HN 0.121 8.468 8.380 -0.054 0.000 0.479 524 R N 2.913 123.415 120.500 0.002 0.000 2.229 524 R HA 0.306 4.670 4.340 0.040 0.000 0.328 524 R C -1.057 175.267 176.300 0.039 0.000 1.009 524 R CA -0.980 55.139 56.100 0.031 0.000 0.864 524 R CB -0.150 30.170 30.300 0.032 0.000 1.085 524 R HN 0.261 8.522 8.270 -0.016 0.000 0.453 525 T N 5.046 119.631 114.554 0.051 0.000 2.771 525 T HA 0.148 4.531 4.350 0.054 0.000 0.281 525 T C -1.438 173.296 174.700 0.057 0.000 0.982 525 T CA -0.150 61.984 62.100 0.056 0.000 0.978 525 T CB 0.529 69.434 68.868 0.061 0.000 0.930 525 T HN 0.329 8.601 8.240 0.053 0.000 0.447 526 L N 6.390 127.650 121.223 0.062 0.000 2.573 526 L HA 0.274 4.648 4.340 0.055 0.000 0.260 526 L C -1.740 175.174 176.870 0.074 0.000 0.997 526 L CA 0.457 55.333 54.840 0.060 0.000 0.890 526 L CB 1.660 43.751 42.059 0.054 0.000 1.179 526 L HN 0.017 8.288 8.230 0.067 0.000 0.439 527 E N 4.469 124.714 120.200 0.075 0.000 2.234 527 E HA 0.333 4.761 4.350 0.130 0.000 0.266 527 E C -0.477 176.162 176.600 0.065 0.000 0.877 527 E CA -1.066 55.393 56.400 0.099 0.000 0.758 527 E CB 2.397 32.160 29.700 0.105 0.000 1.170 527 E HN 0.248 8.643 8.360 0.059 0.000 0.415 528 S N 3.196 118.940 115.700 0.073 0.000 2.660 528 S HA 0.066 4.625 4.470 0.032 -0.071 0.227 528 S C -0.436 174.180 174.600 0.026 0.000 0.948 528 S CA -0.780 57.448 58.200 0.047 0.000 0.948 528 S CB 0.114 63.349 63.200 0.058 0.000 0.779 528 S HN 0.647 9.022 8.310 0.108 0.000 0.487 529 T N 1.494 116.049 114.554 0.002 0.000 3.501 529 T HA -0.253 3.966 4.350 -0.219 0.000 0.411 529 T C 0.326 174.973 174.700 -0.087 0.000 0.766 529 T CA 0.889 62.918 62.100 -0.119 0.000 2.129 529 T CB -1.308 67.467 68.868 -0.155 0.000 1.711 529 T HN -0.172 7.976 8.240 0.041 0.117 0.712 530 W N 0.000 121.305 121.300 0.008 0.000 2.388 530 W HA 0.000 4.664 4.660 0.007 0.000 0.303 530 W CA 0.000 57.349 57.345 0.007 0.000 1.226 530 W CB 0.000 29.464 29.460 0.007 0.000 1.126 530 W HN 0.000 8.318 8.180 0.230 0.000 0.535