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 2rf9_1_C DATA FIRST_RESID 336 DATA SEQUENCE KSLPSYLNGV MPPTQSFAPD PKYVSSK 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 336 K HA 0.000 nan 4.320 nan 0.000 0.191 336 K C 0.000 176.588 176.600 -0.021 0.000 0.988 336 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 336 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 337 S N 1.053 116.739 115.700 -0.024 0.000 2.564 337 S HA 0.686 5.156 4.470 0.001 0.000 0.141 337 S C -0.480 174.094 174.600 -0.044 0.000 1.474 337 S CA -0.588 57.593 58.200 -0.031 0.000 1.236 337 S CB -0.537 62.650 63.200 -0.022 0.000 1.481 337 S HN 0.371 nan 8.310 nan 0.000 0.397 338 L N 0.949 122.135 121.223 -0.062 0.000 2.313 338 L HA 0.721 5.061 4.340 0.001 0.000 0.268 338 L C -2.289 174.487 176.870 -0.157 0.000 1.010 338 L CA -2.494 52.292 54.840 -0.090 0.000 0.814 338 L CB 0.621 42.636 42.059 -0.073 0.000 1.304 338 L HN 0.243 nan 8.230 nan 0.000 0.441 339 P HA 0.247 nan 4.420 nan 0.000 0.276 339 P C -0.499 176.520 177.300 -0.468 0.000 1.235 339 P CA -0.054 62.742 63.100 -0.506 0.000 0.772 339 P CB 0.784 31.928 31.700 -0.927 0.000 0.871 340 S N 2.840 118.329 115.700 -0.352 0.000 3.548 340 S HA 0.212 4.682 4.470 0.001 0.000 0.195 340 S C 0.086 174.625 174.600 -0.103 0.000 1.432 340 S CA -0.627 57.465 58.200 -0.180 0.000 1.087 340 S CB -0.997 62.144 63.200 -0.098 0.000 1.337 340 S HN 0.370 nan 8.310 nan 0.000 0.505 341 Y N -0.056 120.237 120.300 -0.011 0.000 2.480 341 Y HA 0.330 4.877 4.550 -0.005 0.000 0.338 341 Y C 1.256 177.149 175.900 -0.010 0.000 1.220 341 Y CA -0.652 57.441 58.100 -0.012 0.000 1.430 341 Y CB 0.727 39.181 38.460 -0.010 0.000 1.311 341 Y HN 0.417 nan 8.280 nan 0.000 0.575 342 L N 1.781 123.107 121.223 0.172 0.000 2.384 342 L HA 0.415 4.756 4.340 0.001 0.000 0.258 342 L C 0.668 177.574 176.870 0.060 0.000 1.266 342 L CA 0.564 55.453 54.840 0.082 0.000 1.162 342 L CB -1.849 40.242 42.059 0.052 0.000 1.375 342 L HN 1.096 nan 8.230 nan 0.000 0.420 343 N N 0.384 119.123 118.700 0.066 0.000 3.249 343 N HA 0.301 5.042 4.740 0.001 0.000 0.247 343 N C 2.149 177.690 175.510 0.052 0.000 1.139 343 N CA 1.224 54.300 53.050 0.044 0.000 0.713 343 N CB -1.647 36.853 38.487 0.022 0.000 1.119 343 N HN 2.562 nan 8.380 nan 0.000 0.561 344 G N -2.045 106.815 108.800 0.098 0.000 2.205 344 G HA2 -0.004 3.957 3.960 0.001 0.000 0.269 344 G HA3 -0.004 3.957 3.960 0.001 0.000 0.269 344 G C 1.113 176.042 174.900 0.049 0.000 0.977 344 G CA 1.683 46.851 45.100 0.113 0.000 0.652 344 G HN 2.464 nan 8.290 nan 0.000 0.539 345 V N -1.109 118.800 119.914 -0.008 0.000 2.416 345 V HA 0.532 4.653 4.120 0.001 0.000 0.260 345 V C 0.816 176.652 176.094 -0.431 0.000 1.018 345 V CA 0.336 62.556 62.300 -0.133 0.000 1.120 345 V CB 0.604 32.374 31.823 -0.089 0.000 1.081 345 V HN 0.461 nan 8.190 nan 0.000 0.474 346 M N 9.220 128.535 119.600 -0.475 0.000 2.135 346 M HA 0.421 4.902 4.480 0.001 0.000 0.345 346 M C -1.903 174.098 176.300 -0.498 0.000 1.340 346 M CA -1.789 53.014 55.300 -0.828 0.000 1.162 346 M CB 1.156 33.543 32.600 -0.355 0.000 1.570 346 M HN 0.626 nan 8.290 nan 0.000 0.454 347 P HA 0.149 nan 4.420 nan 0.000 0.267 347 P C -2.461 174.757 177.300 -0.137 0.000 1.200 347 P CA -0.672 62.285 63.100 -0.240 0.000 0.772 347 P CB -0.223 31.369 31.700 -0.179 0.000 0.855 348 P HA -0.095 nan 4.420 nan 0.000 0.216 348 P C 0.460 177.747 177.300 -0.022 0.000 1.150 348 P CA 1.671 64.744 63.100 -0.046 0.000 0.843 348 P CB -0.041 31.638 31.700 -0.035 0.000 0.787 349 T N -6.792 107.750 114.554 -0.020 0.000 2.868 349 T HA 0.715 5.066 4.350 0.001 0.000 0.306 349 T C -1.050 173.654 174.700 0.006 0.000 1.224 349 T CA -0.851 61.254 62.100 0.009 0.000 1.012 349 T CB 1.482 70.359 68.868 0.015 0.000 1.221 349 T HN -0.018 nan 8.240 nan 0.000 0.499 350 Q N 0.757 120.577 119.800 0.033 0.000 2.325 350 Q HA 0.726 5.066 4.340 0.001 0.000 0.270 350 Q C -0.016 175.935 176.000 -0.080 0.000 1.020 350 Q CA -0.985 54.794 55.803 -0.040 0.000 0.785 350 Q CB 1.228 29.979 28.738 0.022 0.000 1.259 350 Q HN 1.285 nan 8.270 nan 0.000 0.452 351 S N 0.093 115.676 115.700 -0.196 0.000 2.584 351 S HA 0.766 5.237 4.470 0.001 0.000 0.273 351 S C -0.261 174.100 174.600 -0.399 0.000 1.311 351 S CA -0.335 57.777 58.200 -0.147 0.000 1.034 351 S CB 0.454 63.596 63.200 -0.096 0.000 0.939 351 S HN 0.642 nan 8.310 nan 0.000 0.513 352 F N 0.061 119.980 119.950 -0.051 0.000 2.781 352 F HA 0.451 4.980 4.527 0.005 0.000 0.322 352 F C 1.239 177.055 175.800 0.026 0.000 1.108 352 F CA -0.372 57.585 58.000 -0.072 0.000 1.179 352 F CB 0.075 38.914 39.000 -0.269 0.000 1.072 352 F HN 0.795 nan 8.300 nan 0.000 0.545 353 A N 1.437 124.339 122.820 0.136 0.000 2.366 353 A HA 0.376 4.696 4.320 0.001 0.000 0.249 353 A C -0.969 176.658 177.584 0.072 0.000 1.084 353 A CA -0.721 51.386 52.037 0.117 0.000 0.794 353 A CB -0.382 18.666 19.000 0.079 0.000 1.034 353 A HN 0.160 nan 8.150 nan 0.000 0.491 354 P HA 0.002 nan 4.420 nan 0.000 0.245 354 P C -0.121 177.244 177.300 0.108 0.000 1.212 354 P CA -0.148 63.000 63.100 0.079 0.000 0.774 354 P CB -0.133 31.599 31.700 0.052 0.000 0.999 355 D N 2.868 123.365 120.400 0.161 0.000 2.648 355 D HA -0.082 4.559 4.640 0.001 0.000 0.229 355 D C -1.261 175.127 176.300 0.147 0.000 1.119 355 D CA -0.568 53.546 54.000 0.191 0.000 0.850 355 D CB 1.280 42.294 40.800 0.356 0.000 1.169 355 D HN 0.147 nan 8.370 nan 0.000 0.489 356 P HA 0.027 nan 4.420 nan 0.000 0.255 356 P C 0.694 177.953 177.300 -0.067 0.000 1.248 356 P CA 0.421 63.529 63.100 0.014 0.000 0.807 356 P CB 0.139 31.841 31.700 0.003 0.000 1.150 357 K N -0.375 119.928 120.400 -0.162 0.000 2.366 357 K HA -0.035 4.285 4.320 0.001 0.000 0.198 357 K C 1.230 177.418 176.600 -0.687 0.000 1.044 357 K CA 0.967 56.986 56.287 -0.447 0.000 0.973 357 K CB -1.347 30.785 32.500 -0.613 0.000 0.767 357 K HN 0.295 nan 8.250 nan 0.000 0.475 358 Y N -1.595 118.707 120.300 0.003 0.000 2.432 358 Y HA 0.308 4.860 4.550 0.003 0.000 0.252 358 Y C 0.356 176.274 175.900 0.030 0.000 1.097 358 Y CA -0.724 57.378 58.100 0.003 0.000 1.250 358 Y CB 0.943 39.406 38.460 0.004 0.000 1.245 358 Y HN -0.098 nan 8.280 nan 0.000 0.522 359 V N 1.999 121.995 119.914 0.137 0.000 2.394 359 V HA 0.338 4.458 4.120 0.001 0.000 0.282 359 V C 0.153 176.274 176.094 0.045 0.000 1.031 359 V CA -1.052 61.306 62.300 0.098 0.000 0.881 359 V CB 1.313 33.195 31.823 0.097 0.000 0.982 359 V HN 0.285 nan 8.190 nan 0.000 0.451 360 S N 3.124 118.846 115.700 0.037 0.000 2.616 360 S HA 0.349 4.820 4.470 0.001 0.000 0.277 360 S C 0.355 174.964 174.600 0.015 0.000 1.234 360 S CA -0.422 57.788 58.200 0.018 0.000 1.028 360 S CB 1.330 64.540 63.200 0.016 0.000 0.988 360 S HN 0.975 nan 8.310 nan 0.000 0.522 361 S N 1.178 116.882 115.700 0.007 0.000 2.670 361 S HA 0.547 5.017 4.470 0.001 0.000 0.328 361 S C 0.080 174.685 174.600 0.008 0.000 1.179 361 S CA -0.134 58.070 58.200 0.006 0.000 1.194 361 S CB -1.287 61.914 63.200 0.001 0.000 1.359 361 S HN 1.345 nan 8.310 nan 0.000 0.555 362 K N 0.000 120.407 120.400 0.011 0.000 2.780 362 K HA 0.000 4.321 4.320 0.001 0.000 0.191 362 K CA 0.000 56.294 56.287 0.011 0.000 0.838 362 K CB 0.000 32.507 32.500 0.012 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543