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 1nov_1_D DATA FIRST_RESID 364 DATA SEQUENCE ATFWERVRSI LKSGLNFAST 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 364 A HA 0.000 nan 4.320 nan 0.000 0.244 364 A C 0.000 177.613 177.584 0.049 0.000 1.274 364 A CA 0.000 52.050 52.037 0.022 0.000 0.836 364 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 365 T N -1.031 113.570 114.554 0.079 0.000 2.923 365 T HA 0.140 4.490 4.350 0.000 0.000 0.304 365 T C 0.858 175.653 174.700 0.158 0.000 1.044 365 T CA 0.625 62.811 62.100 0.144 0.000 1.141 365 T CB -0.031 68.940 68.868 0.173 0.000 1.023 365 T HN 0.828 nan 8.240 nan 0.000 0.533 366 F N 1.902 121.914 119.950 0.103 0.000 2.287 366 F HA -0.024 4.503 4.527 0.000 0.000 0.301 366 F C 1.940 177.825 175.800 0.142 0.000 1.069 366 F CA 1.166 59.225 58.000 0.098 0.000 1.372 366 F CB -0.184 38.878 39.000 0.104 0.000 1.056 366 F HN 0.820 nan 8.300 nan 0.000 0.523 367 W N 1.097 122.463 121.300 0.109 0.000 2.381 367 W HA -0.185 4.475 4.660 -0.000 0.000 0.301 367 W C 1.918 178.419 176.519 -0.030 0.000 1.205 367 W CA 1.731 59.107 57.345 0.052 0.000 1.285 367 W CB -0.267 29.228 29.460 0.058 0.000 1.133 367 W HN 0.057 nan 8.180 nan 0.000 0.521 368 E N -0.031 120.118 120.200 -0.086 0.000 2.153 368 E HA -0.265 4.085 4.350 0.000 0.000 0.194 368 E C 2.231 178.654 176.600 -0.296 0.000 0.988 368 E CA 1.133 57.414 56.400 -0.198 0.000 0.811 368 E CB -0.365 29.299 29.700 -0.061 0.000 0.746 368 E HN 0.230 nan 8.360 nan 0.000 0.466 369 R N 0.825 121.134 120.500 -0.319 0.000 2.070 369 R HA -0.141 4.199 4.340 0.000 0.000 0.233 369 R C 2.266 178.295 176.300 -0.453 0.000 1.137 369 R CA 1.343 57.200 56.100 -0.404 0.000 0.945 369 R CB -0.265 29.663 30.300 -0.619 0.000 0.845 369 R HN 0.034 nan 8.270 nan 0.000 0.430 370 V N 1.199 120.789 119.914 -0.542 0.000 2.332 370 V HA -0.270 3.850 4.120 0.000 0.000 0.248 370 V C 2.601 178.348 176.094 -0.578 0.000 1.055 370 V CA 2.237 64.231 62.300 -0.510 0.000 1.038 370 V CB -0.643 30.876 31.823 -0.507 0.000 0.651 370 V HN 0.411 nan 8.190 nan 0.000 0.450 371 R N 0.139 120.176 120.500 -0.771 0.000 2.083 371 R HA -0.169 4.171 4.340 0.000 0.000 0.237 371 R C 2.513 178.613 176.300 -0.333 0.000 1.137 371 R CA 1.974 57.709 56.100 -0.607 0.000 0.951 371 R CB -0.409 29.534 30.300 -0.595 0.000 0.851 371 R HN 0.509 nan 8.270 nan 0.000 0.434 372 S N 0.351 115.880 115.700 -0.284 0.000 2.419 372 S HA -0.139 4.331 4.470 0.000 0.000 0.235 372 S C 1.792 176.292 174.600 -0.166 0.000 1.019 372 S CA 1.288 59.374 58.200 -0.190 0.000 0.982 372 S CB -0.214 62.884 63.200 -0.170 0.000 0.789 372 S HN 0.308 nan 8.310 nan 0.000 0.490 373 I N 1.676 122.129 120.570 -0.195 0.000 2.193 373 I HA -0.137 4.033 4.170 0.000 0.000 0.240 373 I C 2.297 178.343 176.117 -0.118 0.000 1.084 373 I CA 1.074 62.287 61.300 -0.145 0.000 1.365 373 I CB -0.449 37.462 38.000 -0.148 0.000 1.064 373 I HN 0.307 nan 8.210 nan 0.000 0.410 374 L N -1.041 120.100 121.223 -0.137 0.000 2.291 374 L HA -0.030 4.310 4.340 0.000 0.000 0.214 374 L C 2.252 179.073 176.870 -0.081 0.000 1.120 374 L CA 1.262 56.046 54.840 -0.094 0.000 0.799 374 L CB -0.579 41.429 42.059 -0.084 0.000 0.925 374 L HN 0.113 nan 8.230 nan 0.000 0.446 375 K N 0.453 120.791 120.400 -0.103 0.000 2.155 375 K HA -0.081 4.239 4.320 0.000 0.000 0.203 375 K C 2.384 178.946 176.600 -0.063 0.000 1.052 375 K CA 1.210 57.450 56.287 -0.079 0.000 0.948 375 K CB -0.010 32.435 32.500 -0.092 0.000 0.728 375 K HN 0.352 nan 8.250 nan 0.000 0.448 376 S N -0.121 115.536 115.700 -0.071 0.000 2.400 376 S HA -0.113 4.357 4.470 0.000 0.000 0.232 376 S C 0.899 175.473 174.600 -0.043 0.000 1.025 376 S CA 1.519 59.685 58.200 -0.057 0.000 0.993 376 S CB -0.009 63.154 63.200 -0.062 0.000 0.808 376 S HN 0.509 nan 8.310 nan 0.000 0.478 377 G N 0.419 109.194 108.800 -0.041 0.000 2.885 377 G HA2 0.028 3.988 3.960 0.000 0.000 0.233 377 G HA3 0.028 3.988 3.960 0.000 0.000 0.233 377 G C 0.005 174.890 174.900 -0.025 0.000 2.964 377 G CA 0.028 45.110 45.100 -0.030 0.000 0.824 377 G HN 0.327 nan 8.290 nan 0.000 0.441 378 L N 0.729 121.937 121.223 -0.026 0.000 2.478 378 L HA 0.054 4.394 4.340 0.000 0.000 0.223 378 L C 2.387 179.251 176.870 -0.010 0.000 1.140 378 L CA 2.113 56.943 54.840 -0.018 0.000 0.842 378 L CB -1.187 40.861 42.059 -0.017 0.000 0.953 378 L HN 0.614 nan 8.230 nan 0.000 0.452 379 N N 0.112 118.806 118.700 -0.010 0.000 2.144 379 N HA -0.374 4.366 4.740 0.000 0.000 0.195 379 N C 2.075 177.583 175.510 -0.004 0.000 1.006 379 N CA 3.411 56.458 53.050 -0.006 0.000 0.880 379 N CB -1.613 36.870 38.487 -0.007 0.000 1.018 379 N HN 0.481 nan 8.380 nan 0.000 0.443 380 F N -0.539 119.407 119.950 -0.006 0.000 2.258 380 F HA 0.086 4.613 4.527 0.000 0.000 0.273 380 F C 1.476 177.275 175.800 -0.002 0.000 1.132 380 F CA 3.131 61.128 58.000 -0.005 0.000 1.430 380 F CB -1.309 37.688 39.000 -0.005 0.000 0.863 380 F HN 1.658 nan 8.300 nan 0.000 0.514 381 A N -2.897 119.923 122.820 -0.000 0.000 2.544 381 A HA 0.943 5.263 4.320 0.000 0.000 0.291 381 A C -0.313 177.273 177.584 0.004 0.000 1.055 381 A CA 0.296 52.334 52.037 0.001 0.000 0.651 381 A CB 0.086 19.086 19.000 0.001 0.000 1.296 381 A HN 2.788 nan 8.150 nan 0.000 0.431 382 S N -1.485 114.218 115.700 0.004 0.000 2.604 382 S HA 1.074 5.544 4.470 0.000 0.000 0.296 382 S C -0.315 174.288 174.600 0.006 0.000 1.097 382 S CA 0.973 59.177 58.200 0.006 0.000 0.883 382 S CB 0.160 63.364 63.200 0.008 0.000 1.081 382 S HN 2.909 nan 8.310 nan 0.000 0.448 383 T N 0.000 114.558 114.554 0.006 0.000 0.000 383 T HA 0.000 4.350 4.350 0.000 0.000 0.000 383 T CA 0.000 62.103 62.100 0.006 0.000 0.000 383 T CB 0.000 68.871 68.868 0.004 0.000 0.000 383 T HN 0.000 nan 8.240 nan 0.000 0.000