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 3nk4_1_C DATA FIRST_RESID 367 DATA SEQUENCE EVAADVVIGP VLLSADHHHH HH 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 367 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 367 E C 0.000 176.600 176.600 -0.000 0.000 1.382 367 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 367 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 368 V N 2.941 122.855 119.914 -0.000 0.000 2.364 368 V HA 0.344 4.464 4.120 -0.000 0.000 0.272 368 V C -0.796 175.298 176.094 -0.000 0.000 1.036 368 V CA -0.046 62.254 62.300 -0.000 0.000 0.880 368 V CB 0.140 31.963 31.823 -0.000 0.000 0.991 368 V HN 0.195 8.385 8.190 -0.000 0.000 0.460 369 A N 7.146 129.965 122.820 -0.000 0.000 2.581 369 A HA 0.465 4.784 4.320 -0.001 0.000 0.290 369 A C -2.228 175.356 177.584 -0.001 0.000 1.119 369 A CA -0.152 51.885 52.037 -0.001 0.000 0.670 369 A CB 1.555 20.555 19.000 -0.001 0.000 1.280 369 A HN 0.200 8.350 8.150 -0.000 0.000 0.425 370 A N -0.582 122.237 122.820 -0.001 0.000 2.605 370 A HA 0.176 4.496 4.320 -0.001 0.000 0.294 370 A C -2.327 175.256 177.584 -0.001 0.000 1.062 370 A CA -0.349 51.688 52.037 -0.001 0.000 0.682 370 A CB 1.218 20.218 19.000 -0.001 0.000 1.278 370 A HN 0.064 8.213 8.150 -0.001 0.000 0.410 371 D N 1.567 121.966 120.400 -0.001 0.000 2.198 371 D HA 0.297 4.936 4.640 -0.001 0.000 0.245 371 D C -1.032 175.268 176.300 -0.001 0.000 1.079 371 D CA 0.131 54.131 54.000 -0.001 0.000 0.854 371 D CB 1.220 42.019 40.800 -0.001 0.000 1.148 371 D HN -0.020 8.349 8.370 -0.001 0.000 0.456 372 V N 0.994 120.908 119.914 -0.001 0.000 2.540 372 V HA 0.235 4.354 4.120 -0.001 0.000 0.302 372 V C -0.657 175.436 176.094 -0.001 0.000 1.035 372 V CA -0.520 61.779 62.300 -0.001 0.000 0.873 372 V CB 1.511 33.333 31.823 -0.001 0.000 0.992 372 V HN 0.154 8.344 8.190 -0.001 0.000 0.428 373 V N 5.986 125.899 119.914 -0.001 0.000 2.472 373 V HA 0.252 4.371 4.120 -0.002 0.000 0.290 373 V C -0.923 175.170 176.094 -0.002 0.000 1.037 373 V CA -0.554 61.745 62.300 -0.002 0.000 0.908 373 V CB 0.776 32.598 31.823 -0.001 0.000 0.985 373 V HN 0.071 8.260 8.190 -0.001 0.000 0.454 374 I N 5.606 126.175 120.570 -0.002 0.000 2.465 374 I HA 0.232 4.401 4.170 -0.002 0.000 0.291 374 I C -0.741 175.375 176.117 -0.002 0.000 1.014 374 I CA -0.131 61.167 61.300 -0.002 0.000 1.093 374 I CB 0.874 38.873 38.000 -0.002 0.000 1.267 374 I HN 0.225 8.434 8.210 -0.002 0.000 0.431 375 G N 6.173 114.972 108.800 -0.002 0.000 2.362 375 G HA2 -0.035 3.968 3.960 -0.003 0.000 0.288 375 G HA3 -0.035 3.924 3.960 -0.003 0.000 0.288 375 G C -2.500 172.399 174.900 -0.002 0.000 1.305 375 G CA -0.577 44.522 45.100 -0.003 0.000 0.910 375 G HN -0.062 8.227 8.290 -0.002 0.000 0.518 376 P HA 0.102 4.521 4.420 -0.002 0.000 0.276 376 P C -1.262 176.035 177.300 -0.004 0.000 1.235 376 P CA -0.159 62.940 63.100 -0.003 0.000 0.772 376 P CB 0.818 32.517 31.700 -0.002 0.000 0.871 377 V N 3.278 123.190 119.914 -0.004 0.000 2.408 377 V HA 0.034 4.151 4.120 -0.006 0.000 0.267 377 V C -0.374 175.716 176.094 -0.006 0.000 1.047 377 V CA -0.336 61.960 62.300 -0.006 0.000 0.937 377 V CB 0.524 32.343 31.823 -0.006 0.000 0.999 377 V HN 0.041 8.229 8.190 -0.004 0.000 0.472 378 L N 6.790 128.008 121.223 -0.008 0.000 2.275 378 L HA 0.297 4.635 4.340 -0.004 0.000 0.288 378 L C -0.546 176.316 176.870 -0.013 0.000 1.046 378 L CA -0.530 54.305 54.840 -0.007 0.000 0.805 378 L CB 0.277 42.331 42.059 -0.008 0.000 1.193 378 L HN 0.180 8.405 8.230 -0.008 0.000 0.426 379 L N 2.313 123.531 121.223 -0.008 0.000 2.400 379 L HA 0.285 4.608 4.340 -0.029 0.000 0.264 379 L C -0.161 176.700 176.870 -0.016 0.000 1.061 379 L CA -0.720 54.110 54.840 -0.015 0.000 0.799 379 L CB 0.618 42.675 42.059 -0.004 0.000 1.240 379 L HN 0.258 8.488 8.230 -0.001 0.000 0.461 380 S N 1.496 117.173 115.700 -0.038 0.000 2.579 380 S HA -0.055 4.389 4.470 -0.042 0.000 0.275 380 S C 0.423 175.026 174.600 0.004 0.000 1.345 380 S CA -0.269 57.907 58.200 -0.041 0.000 1.031 380 S CB 1.325 64.462 63.200 -0.105 0.000 0.892 380 S HN 0.024 8.298 8.310 -0.059 0.000 0.529 381 A N 1.518 124.325 122.820 -0.023 0.000 2.238 381 A HA 0.039 4.325 4.320 -0.058 0.000 0.208 381 A C -0.439 177.074 177.584 -0.119 0.000 1.177 381 A CA 0.073 52.069 52.037 -0.068 0.000 0.804 381 A CB 0.175 19.123 19.000 -0.087 0.000 0.823 381 A HN 0.327 8.457 8.150 -0.033 0.000 0.482 382 D N -1.031 119.363 120.400 -0.010 0.000 2.456 382 D HA 0.093 4.703 4.640 -0.050 0.000 0.219 382 D C 0.190 176.584 176.300 0.157 0.000 1.126 382 D CA -0.798 53.218 54.000 0.026 0.000 0.890 382 D CB -0.317 40.536 40.800 0.088 0.000 1.025 382 D HN -0.658 7.650 8.370 0.014 0.070 0.511 383 H N 4.972 124.038 119.070 -0.005 0.000 2.556 383 H HA -0.057 4.524 4.556 0.042 0.000 0.268 383 H C 0.484 175.933 175.328 0.201 0.000 0.996 383 H CA 0.434 56.507 56.048 0.042 0.000 1.157 383 H CB 0.013 29.780 29.762 0.008 0.000 1.355 383 H HN 0.441 8.689 8.280 -0.053 0.000 0.597 384 H N -2.961 116.190 119.070 0.136 0.000 2.592 384 H HA 0.171 4.791 4.556 0.107 0.000 0.279 384 H C -0.247 175.105 175.328 0.040 0.000 1.089 384 H CA -1.089 55.022 56.048 0.105 0.000 1.150 384 H CB 0.897 30.733 29.762 0.123 0.000 1.575 384 H HN -0.502 8.156 8.280 0.239 -0.235 0.547 385 H N 0.424 119.506 119.070 0.019 0.000 2.928 385 H HA -0.231 4.339 4.556 0.024 0.000 0.338 385 H C -0.926 174.210 175.328 -0.321 0.000 1.047 385 H CA 1.156 57.166 56.048 -0.063 0.000 1.435 385 H CB 0.164 29.897 29.762 -0.048 0.000 1.428 385 H HN -0.718 7.644 8.280 0.221 0.051 0.590 386 H N 5.380 124.010 119.070 -0.733 0.000 3.008 386 H HA 0.084 4.493 4.556 -0.245 0.000 0.354 386 H C -1.226 173.777 175.328 -0.542 0.000 1.252 386 H CA -0.979 54.815 56.048 -0.424 0.000 1.117 386 H CB 2.138 31.796 29.762 -0.174 0.000 1.857 386 H HN 0.168 7.878 8.280 -0.949 0.000 0.547 387 H N 0.979 119.928 119.070 -0.202 0.000 2.972 387 H HA -0.092 4.204 4.556 -0.433 0.000 0.343 387 H C 0.541 175.733 175.328 -0.227 0.000 1.054 387 H CA 0.417 56.296 56.048 -0.282 0.000 1.412 387 H CB 0.608 30.286 29.762 -0.140 0.000 1.385 387 H HN 0.087 8.456 8.280 0.150 0.000 0.600 388 H N 0.000 118.780 119.070 -0.483 0.000 2.539 388 H HA 0.000 4.443 4.556 -0.188 0.000 0.296 388 H CA 0.000 55.868 56.048 -0.300 0.000 1.023 388 H CB 0.000 29.552 29.762 -0.351 0.000 1.292 388 H HN 0.000 7.175 8.280 -1.842 0.000 0.496