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 2z5n_1_B DATA FIRST_RESID 341 DATA SEQUENCE KVSRRGGHQN SYKPY 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 341 K HA 0.000 nan 4.320 nan 0.000 0.191 341 K C 0.000 176.602 176.600 0.003 0.000 0.988 341 K CA 0.000 56.289 56.287 0.004 0.000 0.838 341 K CB 0.000 32.502 32.500 0.003 0.000 1.064 342 V N -0.203 119.713 119.914 0.004 0.000 3.408 342 V HA 0.056 4.177 4.120 0.002 0.000 0.263 342 V C -0.144 175.952 176.094 0.005 0.000 1.503 342 V CA 0.386 62.688 62.300 0.004 0.000 1.046 342 V CB 0.897 32.722 31.823 0.004 0.000 0.851 342 V HN 1.084 nan 8.190 nan 0.000 0.435 343 S N 1.686 117.389 115.700 0.006 0.000 2.935 343 S HA -0.171 4.300 4.470 0.002 0.000 0.851 343 S C -0.181 174.424 174.600 0.008 0.000 0.902 343 S CA -0.059 58.145 58.200 0.007 0.000 1.428 343 S CB -0.860 62.344 63.200 0.006 0.000 1.024 343 S HN 0.623 nan 8.310 nan 0.000 0.334 344 R N 3.068 123.575 120.500 0.012 0.000 2.784 344 R HA 0.241 4.582 4.340 0.002 0.000 0.266 344 R C 1.688 177.995 176.300 0.011 0.000 1.044 344 R CA 0.304 56.413 56.100 0.014 0.000 1.151 344 R CB 0.184 30.498 30.300 0.023 0.000 1.037 344 R HN 0.787 nan 8.270 nan 0.000 0.478 345 R N 0.262 120.766 120.500 0.007 0.000 2.140 345 R HA 0.079 4.420 4.340 0.002 0.000 0.213 345 R C 0.961 177.261 176.300 0.001 0.000 1.059 345 R CA 0.885 56.986 56.100 0.002 0.000 1.000 345 R CB 0.233 30.531 30.300 -0.003 0.000 0.910 345 R HN 0.675 nan 8.270 nan 0.000 0.455 346 G N -1.158 107.643 108.800 0.002 0.000 2.453 346 G HA2 0.490 4.451 3.960 0.002 0.000 0.323 346 G HA3 0.490 4.451 3.960 0.002 0.000 0.323 346 G C -0.228 174.696 174.900 0.041 0.000 1.198 346 G CA -0.576 44.522 45.100 -0.003 0.000 0.959 346 G HN 0.186 nan 8.290 nan 0.000 0.482 347 G N -0.471 108.368 108.800 0.065 0.000 4.658 347 G HA2 0.409 4.371 3.960 0.002 0.000 0.279 347 G HA3 0.409 4.371 3.960 0.002 0.000 0.279 347 G C 0.008 175.052 174.900 0.240 0.000 0.997 347 G CA -0.384 44.805 45.100 0.148 0.000 0.765 347 G HN 0.861 nan 8.290 nan 0.000 0.442 348 H N 0.080 119.147 119.070 -0.005 0.000 2.847 348 H HA -0.137 4.420 4.556 0.001 0.000 0.336 348 H C 1.771 177.095 175.328 -0.007 0.000 1.221 348 H CA 0.601 56.647 56.048 -0.004 0.000 1.162 348 H CB -1.182 28.578 29.762 -0.005 0.000 1.566 348 H HN 0.321 nan 8.280 nan 0.000 0.430 349 Q N 0.062 119.891 119.800 0.049 0.000 2.119 349 Q HA -0.023 4.318 4.340 0.002 0.000 0.201 349 Q C 1.691 177.706 176.000 0.025 0.000 0.972 349 Q CA 1.249 57.069 55.803 0.029 0.000 0.847 349 Q CB 0.116 28.859 28.738 0.009 0.000 0.903 349 Q HN 0.694 nan 8.270 nan 0.000 0.433 350 N N -0.308 118.405 118.700 0.023 0.000 2.349 350 N HA 0.007 4.748 4.740 0.002 0.000 0.216 350 N C 0.687 176.230 175.510 0.056 0.000 1.025 350 N CA 0.581 53.649 53.050 0.030 0.000 1.074 350 N CB 0.086 38.586 38.487 0.022 0.000 1.323 350 N HN -0.015 nan 8.380 nan 0.000 0.560 351 S N -0.427 115.318 115.700 0.074 0.000 3.144 351 S HA -0.295 4.176 4.470 0.002 0.000 0.629 351 S C -0.678 174.020 174.600 0.164 0.000 2.962 351 S CA 1.232 59.504 58.200 0.120 0.000 3.700 351 S CB -0.864 62.425 63.200 0.148 0.000 0.286 351 S HN 0.588 nan 8.310 nan 0.000 1.464 352 Y N 1.448 121.745 120.300 -0.004 0.000 2.362 352 Y HA 0.640 5.190 4.550 0.001 0.000 0.326 352 Y C -1.154 174.710 175.900 -0.060 0.000 1.083 352 Y CA -0.700 57.386 58.100 -0.024 0.000 1.073 352 Y CB 1.076 39.529 38.460 -0.012 0.000 1.211 352 Y HN 0.417 nan 8.280 nan 0.000 0.433 353 K N 7.786 127.790 120.400 -0.659 0.000 2.323 353 K HA 0.475 4.797 4.320 0.002 0.000 0.259 353 K C -2.063 173.938 176.600 -0.999 0.000 0.947 353 K CA -2.255 53.576 56.287 -0.760 0.000 0.819 353 K CB 1.729 33.927 32.500 -0.503 0.000 1.109 353 K HN 0.410 nan 8.250 nan 0.000 0.429 354 P HA -0.074 nan 4.420 nan 0.000 0.233 354 P C -0.704 176.557 177.300 -0.064 0.000 1.167 354 P CA 0.911 63.776 63.100 -0.392 0.000 0.770 354 P CB 0.059 31.743 31.700 -0.026 0.000 0.837 355 Y N 0.000 120.190 120.300 -0.183 0.000 0.000 355 Y HA 0.000 4.551 4.550 0.002 0.000 0.000 355 Y CA 0.000 58.038 58.100 -0.103 0.000 0.000 355 Y CB 0.000 38.420 38.460 -0.067 0.000 0.000 355 Y HN 0.000 nan 8.280 nan 0.000 0.000