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 2f9j_1_Q DATA FIRST_RESID 389 DATA SEQUENCE EREIDERNRP LSDEELDAMF PEGYKVL 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 389 E HA 0.000 nan 4.350 nan 0.000 0.291 389 E C 0.000 176.599 176.600 -0.002 0.000 1.382 389 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 389 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 390 R N 0.294 120.793 120.500 -0.002 0.000 1.467 390 R HA -0.328 4.012 4.340 -0.000 0.000 0.058 390 R C 1.333 177.631 176.300 -0.003 0.000 0.956 390 R CA 2.748 58.846 56.100 -0.003 0.000 1.821 390 R CB -1.515 28.783 30.300 -0.003 0.000 0.298 390 R HN 0.903 nan 8.270 nan 0.000 0.684 391 E N 1.254 121.452 120.200 -0.004 0.000 2.476 391 E HA -0.028 4.322 4.350 -0.000 0.000 0.199 391 E C 1.736 178.334 176.600 -0.005 0.000 1.021 391 E CA 0.854 57.252 56.400 -0.005 0.000 0.907 391 E CB -0.004 29.693 29.700 -0.005 0.000 0.974 391 E HN 0.652 nan 8.360 nan 0.000 0.489 392 I N 1.467 122.034 120.570 -0.004 0.000 2.546 392 I HA -0.168 4.002 4.170 -0.000 0.000 0.255 392 I C 0.637 176.752 176.117 -0.003 0.000 1.163 392 I CA 1.274 62.572 61.300 -0.003 0.000 1.457 392 I CB -0.297 37.702 38.000 -0.002 0.000 1.092 392 I HN -0.175 nan 8.210 nan 0.000 0.434 393 D N 1.177 121.575 120.400 -0.003 0.000 2.117 393 D HA -0.219 4.421 4.640 -0.000 0.000 0.198 393 D C 2.032 178.329 176.300 -0.004 0.000 0.982 393 D CA 1.268 55.266 54.000 -0.003 0.000 0.828 393 D CB -0.137 40.662 40.800 -0.003 0.000 0.967 393 D HN 0.414 nan 8.370 nan 0.000 0.464 394 E N 0.723 120.920 120.200 -0.005 0.000 2.118 394 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 394 E C 1.804 178.399 176.600 -0.008 0.000 0.992 394 E CA 0.918 57.314 56.400 -0.007 0.000 0.804 394 E CB 0.090 29.786 29.700 -0.007 0.000 0.741 394 E HN 0.121 nan 8.360 nan 0.000 0.458 395 R N -0.573 119.923 120.500 -0.007 0.000 2.316 395 R HA 0.020 4.360 4.340 -0.000 0.000 0.202 395 R C 0.759 177.055 176.300 -0.006 0.000 1.029 395 R CA 0.937 57.033 56.100 -0.008 0.000 1.018 395 R CB -0.100 30.196 30.300 -0.006 0.000 0.888 395 R HN 0.051 nan 8.270 nan 0.000 0.471 396 N N 0.333 119.031 118.700 -0.004 0.000 2.466 396 N HA 0.010 4.750 4.740 -0.000 0.000 0.272 396 N C -0.832 174.677 175.510 -0.002 0.000 1.455 396 N CA -0.293 52.756 53.050 -0.002 0.000 0.875 396 N CB 0.552 39.038 38.487 -0.001 0.000 1.372 396 N HN -0.028 nan 8.380 nan 0.000 0.492 397 R N 1.081 121.579 120.500 -0.003 0.000 2.490 397 R HA 0.418 4.758 4.340 -0.000 0.000 0.278 397 R C -2.156 174.143 176.300 -0.002 0.000 1.069 397 R CA -0.997 55.101 56.100 -0.003 0.000 1.080 397 R CB 0.120 30.417 30.300 -0.005 0.000 1.030 397 R HN -0.007 nan 8.270 nan 0.000 0.491 398 P HA -0.066 nan 4.420 nan 0.000 0.266 398 P C -1.065 176.236 177.300 0.001 0.000 1.180 398 P CA 0.424 63.526 63.100 0.002 0.000 0.765 398 P CB 0.356 32.057 31.700 0.002 0.000 0.806 399 L N 1.390 122.616 121.223 0.005 0.000 2.362 399 L HA 0.369 4.709 4.340 -0.000 0.000 0.275 399 L C 0.413 177.288 176.870 0.009 0.000 0.998 399 L CA -0.732 54.111 54.840 0.004 0.000 0.820 399 L CB 1.928 43.991 42.059 0.007 0.000 1.270 399 L HN 0.365 nan 8.230 nan 0.000 0.415 400 S N -0.567 115.136 115.700 0.006 0.000 2.584 400 S HA 0.171 4.641 4.470 -0.000 0.000 0.273 400 S C 0.370 174.981 174.600 0.018 0.000 1.311 400 S CA -0.758 57.448 58.200 0.010 0.000 1.034 400 S CB 1.431 64.634 63.200 0.005 0.000 0.939 400 S HN 0.616 nan 8.310 nan 0.000 0.513 401 D N 1.178 121.593 120.400 0.025 0.000 2.172 401 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 401 D C 1.692 178.014 176.300 0.036 0.000 0.999 401 D CA 1.560 55.583 54.000 0.038 0.000 0.856 401 D CB -0.145 40.675 40.800 0.033 0.000 0.934 401 D HN 0.785 nan 8.370 nan 0.000 0.453 402 E N 0.517 120.730 120.200 0.022 0.000 2.077 402 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 402 E C 1.911 178.513 176.600 0.002 0.000 0.989 402 E CA 0.775 57.183 56.400 0.014 0.000 0.800 402 E CB 0.088 29.793 29.700 0.008 0.000 0.746 402 E HN 0.287 nan 8.360 nan 0.000 0.452 403 E N 0.337 120.534 120.200 -0.006 0.000 2.038 403 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 403 E C 2.217 178.788 176.600 -0.049 0.000 1.000 403 E CA 0.752 57.135 56.400 -0.028 0.000 0.803 403 E CB -0.106 29.579 29.700 -0.024 0.000 0.750 403 E HN 0.179 nan 8.360 nan 0.000 0.448 404 L N 1.872 123.086 121.223 -0.016 0.000 2.079 404 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 404 L C 1.972 178.854 176.870 0.020 0.000 1.081 404 L CA 1.639 56.478 54.840 -0.001 0.000 0.752 404 L CB -0.997 41.145 42.059 0.139 0.000 0.896 404 L HN 0.080 nan 8.230 nan 0.000 0.433 405 D N -0.431 120.009 120.400 0.065 0.000 2.123 405 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 405 D C 2.098 178.419 176.300 0.034 0.000 0.992 405 D CA 1.569 55.627 54.000 0.097 0.000 0.833 405 D CB 0.010 40.851 40.800 0.068 0.000 0.954 405 D HN 0.345 nan 8.370 nan 0.000 0.455 406 A N 0.452 123.252 122.820 -0.034 0.000 2.172 406 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 406 A C 2.076 179.566 177.584 -0.156 0.000 1.154 406 A CA 0.733 52.731 52.037 -0.064 0.000 0.701 406 A CB -0.339 18.626 19.000 -0.058 0.000 0.789 406 A HN 0.118 nan 8.150 nan 0.000 0.465 407 M N -1.278 118.127 119.600 -0.324 0.000 2.394 407 M HA 0.135 4.615 4.480 -0.000 0.000 0.264 407 M C -0.545 175.321 176.300 -0.723 0.000 1.073 407 M CA 0.864 55.773 55.300 -0.652 0.000 1.111 407 M CB -0.592 31.343 32.600 -1.107 0.000 1.401 407 M HN 0.333 nan 8.290 nan 0.000 0.448 408 F N 0.870 120.795 119.950 -0.042 0.000 2.532 408 F HA 0.492 5.019 4.527 -0.000 0.000 0.321 408 F C -1.614 174.178 175.800 -0.012 0.000 1.089 408 F CA -2.888 55.072 58.000 -0.066 0.000 0.926 408 F CB -0.027 38.908 39.000 -0.108 0.000 1.168 408 F HN -0.047 nan 8.300 nan 0.000 0.459 409 P HA 0.172 nan 4.420 nan 0.000 0.274 409 P C -0.597 176.855 177.300 0.253 0.000 1.260 409 P CA -0.431 62.779 63.100 0.183 0.000 0.793 409 P CB 0.826 32.635 31.700 0.183 0.000 1.048 410 E N -0.916 119.398 120.200 0.190 0.000 2.416 410 E HA 0.333 4.683 4.350 -0.000 0.000 0.254 410 E C 0.852 177.559 176.600 0.178 0.000 1.241 410 E CA 0.315 56.812 56.400 0.161 0.000 0.969 410 E CB -0.282 29.469 29.700 0.085 0.000 0.999 410 E HN 0.791 nan 8.360 nan 0.000 0.481 411 G N 0.209 109.045 108.800 0.061 0.000 2.141 411 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.242 411 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.242 411 G C -0.694 174.009 174.900 -0.328 0.000 0.982 411 G CA -0.108 44.918 45.100 -0.124 0.000 0.662 411 G HN 0.363 nan 8.290 nan 0.000 0.527 412 Y N 0.192 120.482 120.300 -0.016 0.000 2.393 412 Y HA 0.605 5.155 4.550 -0.000 0.000 0.341 412 Y C 0.391 176.261 175.900 -0.050 0.000 0.988 412 Y CA -0.833 57.237 58.100 -0.050 0.000 1.078 412 Y CB 1.736 40.140 38.460 -0.093 0.000 1.203 412 Y HN 0.161 nan 8.280 nan 0.000 0.453 413 K N 2.668 123.108 120.400 0.067 0.000 2.206 413 K HA 0.615 4.935 4.320 -0.000 0.000 0.264 413 K C -1.496 175.114 176.600 0.016 0.000 0.967 413 K CA -0.620 55.684 56.287 0.028 0.000 0.844 413 K CB 1.246 33.746 32.500 -0.000 0.000 1.099 413 K HN 0.517 nan 8.250 nan 0.000 0.441 414 V N 6.102 126.019 119.914 0.005 0.000 2.470 414 V HA 0.087 4.206 4.120 -0.000 0.000 0.276 414 V C 0.823 176.911 176.094 -0.010 0.000 1.040 414 V CA -0.356 61.935 62.300 -0.014 0.000 1.008 414 V CB 0.368 32.188 31.823 -0.005 0.000 0.990 414 V HN 0.747 nan 8.190 nan 0.000 0.477 415 L N 0.000 121.213 121.223 -0.017 0.000 2.949 415 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 415 L CA 0.000 54.833 54.840 -0.011 0.000 0.813 415 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 415 L HN 0.000 nan 8.230 nan 0.000 0.502