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 3nk3_1_C DATA FIRST_RESID 368 DATA SEQUENCE VAADVVIGPV LLSADHHHHH H 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 368 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 368 V C 0.000 176.094 176.094 -0.001 0.000 1.182 368 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 368 V CB 0.000 31.823 31.823 -0.001 0.000 1.184 369 A N 3.873 126.693 122.820 -0.001 0.000 2.443 369 A HA 1.087 5.406 4.320 -0.001 0.000 0.278 369 A C -1.724 175.859 177.584 -0.001 0.000 1.252 369 A CA -0.266 51.770 52.037 -0.001 0.000 0.816 369 A CB 2.679 21.678 19.000 -0.001 0.000 1.369 369 A HN 0.981 9.130 8.150 -0.001 0.000 0.446 370 A N -0.985 121.834 122.820 -0.001 0.000 2.590 370 A HA 0.093 4.413 4.320 -0.001 0.000 0.294 370 A C -2.371 175.213 177.584 -0.001 0.000 1.046 370 A CA -0.385 51.652 52.037 -0.001 0.000 0.684 370 A CB 1.126 20.125 19.000 -0.001 0.000 1.279 370 A HN 0.051 8.201 8.150 -0.001 0.000 0.415 371 D N 1.615 122.014 120.400 -0.001 0.000 2.344 371 D HA 0.380 5.019 4.640 -0.001 0.000 0.239 371 D C -1.080 175.219 176.300 -0.001 0.000 1.064 371 D CA 0.050 54.049 54.000 -0.001 0.000 0.829 371 D CB 1.372 42.171 40.800 -0.001 0.000 1.129 371 D HN 0.001 8.371 8.370 -0.001 0.000 0.506 372 V N 0.734 120.647 119.914 -0.002 0.000 2.555 372 V HA 0.279 4.399 4.120 -0.002 0.000 0.302 372 V C -0.601 175.492 176.094 -0.002 0.000 1.038 372 V CA -0.594 61.705 62.300 -0.002 0.000 0.887 372 V CB 1.322 33.144 31.823 -0.002 0.000 0.991 372 V HN 0.149 8.338 8.190 -0.002 0.000 0.434 373 V N 4.935 124.848 119.914 -0.002 0.000 2.513 373 V HA 0.276 4.395 4.120 -0.003 0.000 0.299 373 V C -1.042 175.051 176.094 -0.003 0.000 1.035 373 V CA -0.591 61.708 62.300 -0.002 0.000 0.889 373 V CB 0.963 32.785 31.823 -0.002 0.000 0.988 373 V HN 0.065 8.254 8.190 -0.002 0.000 0.440 374 I N 5.648 126.216 120.570 -0.003 0.000 2.436 374 I HA 0.240 4.408 4.170 -0.003 0.000 0.289 374 I C -0.885 175.229 176.117 -0.004 0.000 1.010 374 I CA -0.125 61.173 61.300 -0.003 0.000 1.098 374 I CB 0.674 38.672 38.000 -0.003 0.000 1.266 374 I HN 0.228 8.436 8.210 -0.003 0.000 0.434 375 G N 6.124 114.921 108.800 -0.004 0.000 2.359 375 G HA2 0.006 4.020 3.960 -0.005 0.000 0.293 375 G HA3 0.006 3.964 3.960 -0.004 0.000 0.293 375 G C -2.676 172.222 174.900 -0.004 0.000 1.300 375 G CA -0.432 44.666 45.100 -0.004 0.000 0.888 375 G HN -0.083 8.205 8.290 -0.003 0.000 0.541 376 P HA 0.155 4.572 4.420 -0.004 0.000 0.281 376 P C -1.208 176.089 177.300 -0.005 0.000 1.252 376 P CA -0.315 62.783 63.100 -0.004 0.000 0.778 376 P CB 0.780 32.478 31.700 -0.004 0.000 0.895 377 V N 2.910 122.820 119.914 -0.007 0.000 2.432 377 V HA 0.050 4.165 4.120 -0.009 0.000 0.271 377 V C -0.277 175.811 176.094 -0.010 0.000 1.046 377 V CA -0.201 62.093 62.300 -0.009 0.000 0.945 377 V CB 0.530 32.347 31.823 -0.010 0.000 0.992 377 V HN 0.029 8.215 8.190 -0.007 0.000 0.471 378 L N 6.397 127.614 121.223 -0.011 0.000 2.282 378 L HA 0.328 4.663 4.340 -0.008 0.000 0.288 378 L C -0.528 176.331 176.870 -0.018 0.000 1.033 378 L CA -0.434 54.399 54.840 -0.011 0.000 0.807 378 L CB 0.312 42.365 42.059 -0.010 0.000 1.209 378 L HN 0.153 8.376 8.230 -0.011 0.000 0.423 379 L N 1.851 123.065 121.223 -0.016 0.000 2.397 379 L HA 0.359 4.676 4.340 -0.038 0.000 0.266 379 L C -0.089 176.767 176.870 -0.024 0.000 1.040 379 L CA -0.876 53.948 54.840 -0.028 0.000 0.800 379 L CB 0.691 42.734 42.059 -0.027 0.000 1.324 379 L HN 0.135 8.359 8.230 -0.010 0.000 0.469 380 S N 0.631 116.303 115.700 -0.046 0.000 2.580 380 S HA 0.030 4.478 4.470 -0.037 0.000 0.274 380 S C 0.728 175.340 174.600 0.018 0.000 1.329 380 S CA -0.524 57.651 58.200 -0.042 0.000 1.036 380 S CB 1.427 64.559 63.200 -0.114 0.000 0.919 380 S HN -0.020 8.249 8.310 -0.069 0.000 0.515 381 A N 2.795 125.623 122.820 0.014 0.000 2.172 381 A HA -0.017 4.327 4.320 0.040 0.000 0.216 381 A C -0.257 177.340 177.584 0.021 0.000 1.154 381 A CA 0.535 52.582 52.037 0.016 0.000 0.701 381 A CB -0.000 18.983 19.000 -0.028 0.000 0.789 381 A HN 0.305 8.453 8.150 -0.004 0.000 0.465 382 D N -1.910 118.528 120.400 0.064 0.000 2.393 382 D HA 0.023 4.668 4.640 0.008 0.000 0.232 382 D C 0.374 176.788 176.300 0.190 0.000 1.192 382 D CA -0.490 53.558 54.000 0.079 0.000 0.882 382 D CB -0.073 40.790 40.800 0.105 0.000 1.038 382 D HN -0.738 7.596 8.370 0.051 0.067 0.499 383 H N 5.341 124.367 119.070 -0.073 0.000 2.547 383 H HA -0.008 4.533 4.556 -0.025 0.000 0.266 383 H C 0.416 175.749 175.328 0.008 0.000 0.988 383 H CA 0.212 56.219 56.048 -0.068 0.000 1.147 383 H CB 0.151 29.842 29.762 -0.118 0.000 1.365 383 H HN 0.541 8.834 8.280 0.022 0.000 0.589 384 H N -2.746 116.423 119.070 0.165 0.000 2.528 384 H HA 0.189 4.833 4.556 0.148 0.000 0.282 384 H C -0.996 174.389 175.328 0.095 0.000 1.097 384 H CA -1.295 54.838 56.048 0.143 0.000 1.121 384 H CB 0.635 30.489 29.762 0.153 0.000 1.590 384 H HN -0.702 7.932 8.280 0.160 -0.258 0.553 385 H N 0.206 119.298 119.070 0.038 0.000 2.886 385 H HA -0.209 4.450 4.556 0.069 -0.061 0.329 385 H C -0.556 174.610 175.328 -0.270 0.000 1.044 385 H CA 1.082 57.114 56.048 -0.026 0.000 1.456 385 H CB 0.100 29.851 29.762 -0.019 0.000 1.464 385 H HN -0.865 7.489 8.280 0.215 0.055 0.573 386 H N 4.751 123.449 119.070 -0.620 0.000 2.985 386 H HA 0.097 4.487 4.556 -0.277 0.000 0.360 386 H C -1.367 173.702 175.328 -0.432 0.000 1.221 386 H CA -1.093 54.721 56.048 -0.389 0.000 1.121 386 H CB 2.205 31.895 29.762 -0.120 0.000 1.854 386 H HN 0.234 8.162 8.280 -0.586 0.000 0.551 387 H N 1.006 120.001 119.070 -0.124 0.000 3.034 387 H HA -0.116 4.367 4.556 -0.122 0.000 0.324 387 H C 0.345 175.678 175.328 0.008 0.000 1.015 387 H CA 0.944 56.929 56.048 -0.105 0.000 1.429 387 H CB 0.042 29.739 29.762 -0.109 0.000 1.429 387 H HN 0.190 8.579 8.280 0.182 0.000 0.585 388 H N 0.000 118.847 119.070 -0.372 0.000 2.539 388 H HA 0.000 4.446 4.556 -0.184 0.000 0.296 388 H CA 0.000 55.900 56.048 -0.246 0.000 1.023 388 H CB 0.000 29.555 29.762 -0.345 0.000 1.292 388 H HN 0.000 8.227 8.280 -0.088 0.000 0.496