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 2wqj_1_B DATA FIRST_RESID 354 DATA SEQUENCE TYYLQVRGRE NFEILMKLKE SLELMEL 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 354 T HA 0.000 nan 4.350 nan 0.000 0.228 354 T C 0.000 174.356 174.700 -0.573 0.000 1.109 354 T CA 0.000 61.909 62.100 -0.318 0.000 1.349 354 T CB 0.000 68.752 68.868 -0.193 0.000 0.612 355 Y N 0.735 120.973 120.300 -0.103 0.000 2.581 355 Y HA 0.717 5.267 4.550 -0.000 0.000 0.345 355 Y C -1.011 174.791 175.900 -0.164 0.000 1.036 355 Y CA -1.198 56.888 58.100 -0.023 0.000 1.042 355 Y CB 1.510 39.973 38.460 0.004 0.000 1.289 355 Y HN 0.596 nan 8.280 nan 0.000 0.471 356 Y N 1.872 122.282 120.300 0.183 0.000 2.328 356 Y HA 0.516 5.066 4.550 -0.000 0.000 0.336 356 Y C -0.862 175.103 175.900 0.108 0.000 0.960 356 Y CA -0.861 57.309 58.100 0.118 0.000 1.134 356 Y CB 1.653 40.157 38.460 0.073 0.000 1.166 356 Y HN 0.394 nan 8.280 nan 0.000 0.464 357 L N 4.486 125.824 121.223 0.193 0.000 2.287 357 L HA 0.443 4.783 4.340 -0.000 0.000 0.287 357 L C -0.232 176.725 176.870 0.144 0.000 1.022 357 L CA -0.506 54.418 54.840 0.140 0.000 0.814 357 L CB 1.332 43.448 42.059 0.095 0.000 1.217 357 L HN 0.700 nan 8.230 nan 0.000 0.420 358 Q N 3.651 123.516 119.800 0.109 0.000 2.314 358 Q HA 0.564 4.904 4.340 -0.000 0.000 0.258 358 Q C -1.611 174.435 176.000 0.076 0.000 0.954 358 Q CA -0.402 55.448 55.803 0.080 0.000 0.890 358 Q CB 1.109 29.877 28.738 0.050 0.000 1.210 358 Q HN 0.615 nan 8.270 nan 0.000 0.410 359 V N 4.589 124.544 119.914 0.069 0.000 2.760 359 V HA 0.510 4.630 4.120 -0.000 0.000 0.309 359 V C -0.654 175.465 176.094 0.043 0.000 1.077 359 V CA -1.019 61.333 62.300 0.088 0.000 0.910 359 V CB 1.912 33.853 31.823 0.198 0.000 1.008 359 V HN 0.798 nan 8.190 nan 0.000 0.424 360 R N 2.589 123.115 120.500 0.043 0.000 2.346 360 R HA 0.737 5.077 4.340 -0.000 0.000 0.311 360 R C 0.356 176.681 176.300 0.041 0.000 0.983 360 R CA 0.077 56.191 56.100 0.025 0.000 0.880 360 R CB 1.343 31.654 30.300 0.018 0.000 1.100 360 R HN 1.274 nan 8.270 nan 0.000 0.453 361 G N 2.321 111.140 108.800 0.032 0.000 3.039 361 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.686 361 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.686 361 G C 0.682 175.635 174.900 0.088 0.000 1.066 361 G CA -0.065 45.063 45.100 0.046 0.000 0.774 361 G HN 0.776 nan 8.290 nan 0.000 0.591 362 R N 1.138 121.688 120.500 0.083 0.000 2.092 362 R HA -0.007 4.333 4.340 -0.000 0.000 0.231 362 R C 1.830 178.224 176.300 0.157 0.000 1.119 362 R CA 2.020 58.205 56.100 0.141 0.000 0.970 362 R CB -0.234 30.127 30.300 0.102 0.000 0.864 362 R HN 0.502 nan 8.270 nan 0.000 0.440 363 E N 1.046 121.302 120.200 0.093 0.000 2.077 363 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 363 E C 1.720 178.360 176.600 0.066 0.000 0.989 363 E CA 1.485 57.924 56.400 0.065 0.000 0.800 363 E CB -0.171 29.554 29.700 0.041 0.000 0.746 363 E HN 0.382 nan 8.360 nan 0.000 0.452 364 N N -0.259 118.490 118.700 0.083 0.000 2.166 364 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 364 N C 1.494 177.074 175.510 0.117 0.000 1.019 364 N CA 0.723 53.822 53.050 0.081 0.000 0.856 364 N CB -0.369 38.166 38.487 0.081 0.000 0.993 364 N HN 0.142 nan 8.380 nan 0.000 0.426 365 F N 2.055 122.011 119.950 0.010 0.000 2.134 365 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 365 F C 1.988 177.794 175.800 0.010 0.000 1.097 365 F CA 1.393 59.401 58.000 0.013 0.000 1.264 365 F CB -0.280 38.730 39.000 0.016 0.000 1.001 365 F HN 0.059 nan 8.300 nan 0.000 0.479 366 E N 0.372 120.514 120.200 -0.096 0.000 2.106 366 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 366 E C 2.379 178.887 176.600 -0.154 0.000 0.984 366 E CA 1.565 57.849 56.400 -0.194 0.000 0.806 366 E CB -0.245 29.425 29.700 -0.050 0.000 0.750 366 E HN 0.472 nan 8.360 nan 0.000 0.458 367 I N 0.941 121.465 120.570 -0.076 0.000 2.142 367 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 367 I C 2.283 178.353 176.117 -0.079 0.000 1.078 367 I CA 1.167 62.433 61.300 -0.057 0.000 1.343 367 I CB -0.192 37.797 38.000 -0.019 0.000 1.046 367 I HN 0.113 nan 8.210 nan 0.000 0.405 368 L N -0.465 120.708 121.223 -0.083 0.000 2.201 368 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 368 L C 2.578 179.368 176.870 -0.133 0.000 1.105 368 L CA 0.990 55.783 54.840 -0.077 0.000 0.775 368 L CB -0.335 41.710 42.059 -0.022 0.000 0.913 368 L HN 0.337 nan 8.230 nan 0.000 0.440 369 M N -0.180 119.271 119.600 -0.249 0.000 2.086 369 M HA -0.242 4.238 4.480 -0.000 0.000 0.261 369 M C 2.236 178.446 176.300 -0.150 0.000 1.067 369 M CA 1.845 56.989 55.300 -0.260 0.000 1.116 369 M CB 0.023 32.376 32.600 -0.412 0.000 1.348 369 M HN 0.066 nan 8.290 nan 0.000 0.407 370 K N 0.089 120.412 120.400 -0.128 0.000 2.097 370 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 370 K C 1.808 178.371 176.600 -0.061 0.000 1.049 370 K CA 1.206 57.444 56.287 -0.082 0.000 0.933 370 K CB -0.245 32.214 32.500 -0.068 0.000 0.717 370 K HN 0.376 nan 8.250 nan 0.000 0.442 371 L N 1.173 122.360 121.223 -0.059 0.000 2.056 371 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 371 L C 2.635 179.480 176.870 -0.041 0.000 1.078 371 L CA 1.185 56.000 54.840 -0.042 0.000 0.749 371 L CB -0.432 41.606 42.059 -0.035 0.000 0.901 371 L HN 0.195 nan 8.230 nan 0.000 0.433 372 K N 0.896 121.266 120.400 -0.050 0.000 2.032 372 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 372 K C 1.895 178.471 176.600 -0.040 0.000 1.048 372 K CA 1.842 58.103 56.287 -0.044 0.000 0.927 372 K CB -0.025 32.444 32.500 -0.052 0.000 0.712 372 K HN 0.273 nan 8.250 nan 0.000 0.441 373 E N 0.217 120.389 120.200 -0.048 0.000 2.085 373 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 373 E C 2.060 178.641 176.600 -0.030 0.000 0.994 373 E CA 1.714 58.091 56.400 -0.039 0.000 0.801 373 E CB 0.030 29.703 29.700 -0.045 0.000 0.743 373 E HN 0.273 nan 8.360 nan 0.000 0.453 374 S N 0.635 116.316 115.700 -0.031 0.000 2.368 374 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 374 S C 1.957 176.545 174.600 -0.020 0.000 1.030 374 S CA 0.768 58.953 58.200 -0.024 0.000 0.999 374 S CB -0.176 63.010 63.200 -0.024 0.000 0.844 374 S HN 0.190 nan 8.310 nan 0.000 0.459 375 L N 1.209 122.419 121.223 -0.021 0.000 2.046 375 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 375 L C 2.536 179.397 176.870 -0.015 0.000 1.077 375 L CA 1.306 56.135 54.840 -0.017 0.000 0.747 375 L CB -0.528 41.520 42.059 -0.018 0.000 0.896 375 L HN 0.360 nan 8.230 nan 0.000 0.432 376 E N -0.055 120.135 120.200 -0.017 0.000 2.150 376 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 376 E C 2.337 178.930 176.600 -0.013 0.000 0.985 376 E CA 0.842 57.233 56.400 -0.014 0.000 0.814 376 E CB -0.053 29.637 29.700 -0.016 0.000 0.752 376 E HN 0.454 nan 8.360 nan 0.000 0.466 377 L N 0.255 121.469 121.223 -0.014 0.000 2.056 377 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 377 L C 2.500 179.364 176.870 -0.010 0.000 1.078 377 L CA 1.065 55.898 54.840 -0.012 0.000 0.749 377 L CB -0.263 41.788 42.059 -0.014 0.000 0.901 377 L HN 0.208 nan 8.230 nan 0.000 0.433 378 M N -0.913 118.680 119.600 -0.011 0.000 2.279 378 M HA -0.193 4.287 4.480 -0.000 0.000 0.264 378 M C 1.601 177.897 176.300 -0.008 0.000 1.062 378 M CA 1.538 56.832 55.300 -0.009 0.000 1.099 378 M CB -0.305 32.289 32.600 -0.010 0.000 1.394 378 M HN 0.170 nan 8.290 nan 0.000 0.426 379 E N 0.139 120.334 120.200 -0.008 0.000 2.502 379 E HA 0.213 4.563 4.350 -0.000 0.000 0.194 379 E C 0.312 176.909 176.600 -0.005 0.000 1.062 379 E CA 0.068 56.464 56.400 -0.006 0.000 0.867 379 E CB 0.301 29.998 29.700 -0.006 0.000 0.888 379 E HN 0.399 nan 8.360 nan 0.000 0.510 380 L N 0.000 121.219 121.223 -0.006 0.000 2.949 380 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 380 L CA 0.000 nan 54.840 nan 0.000 0.813 380 L CB 0.000 nan 42.059 nan 0.000 0.961 380 L HN 0.000 nan 8.230 nan 0.000 0.502