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_D DATA FIRST_RESID 337 DATA SEQUENCE SLPSYLNGVM PPTQSFAPDP KYVSSK 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 337 S HA 0.000 nan 4.470 nan 0.000 0.327 337 S C 0.000 174.622 174.600 0.036 0.000 1.055 337 S CA 0.000 58.216 58.200 0.026 0.000 1.107 337 S CB 0.000 63.215 63.200 0.024 0.000 0.593 338 L N 2.485 123.731 121.223 0.039 0.000 2.464 338 L HA 0.617 4.961 4.340 0.006 0.000 0.224 338 L C -2.126 174.798 176.870 0.090 0.000 1.219 338 L CA -1.061 53.810 54.840 0.052 0.000 0.831 338 L CB -0.850 41.231 42.059 0.037 0.000 1.284 338 L HN 0.125 nan 8.230 nan 0.000 0.522 339 P HA 0.401 nan 4.420 nan 0.000 0.297 339 P C -1.139 176.376 177.300 0.359 0.000 1.342 339 P CA -0.314 62.979 63.100 0.321 0.000 0.801 339 P CB 0.794 32.857 31.700 0.605 0.000 0.920 340 S N 3.240 119.072 115.700 0.220 0.000 3.729 340 S HA 0.288 4.762 4.470 0.006 0.000 0.235 340 S C 0.047 174.750 174.600 0.172 0.000 1.367 340 S CA -0.408 57.889 58.200 0.162 0.000 0.907 340 S CB -0.840 62.393 63.200 0.055 0.000 1.471 340 S HN 0.184 nan 8.310 nan 0.000 0.476 341 Y N 0.191 120.483 120.300 -0.013 0.000 2.282 341 Y HA 0.492 5.046 4.550 0.006 0.000 0.335 341 Y C 1.324 177.217 175.900 -0.012 0.000 1.335 341 Y CA -0.852 57.240 58.100 -0.014 0.000 1.529 341 Y CB 0.396 38.849 38.460 -0.012 0.000 1.429 341 Y HN 0.408 nan 8.280 nan 0.000 0.563 342 L N 0.219 121.536 121.223 0.158 0.000 2.998 342 L HA 0.484 4.828 4.340 0.006 0.000 0.234 342 L C 0.700 177.617 176.870 0.077 0.000 1.350 342 L CA 0.314 55.201 54.840 0.078 0.000 1.202 342 L CB -2.314 39.770 42.059 0.042 0.000 1.583 342 L HN 1.078 nan 8.230 nan 0.000 0.456 343 N N -1.058 117.696 118.700 0.091 0.000 2.454 343 N HA 0.373 5.117 4.740 0.006 0.000 0.280 343 N C 2.104 177.631 175.510 0.028 0.000 1.515 343 N CA 1.116 54.196 53.050 0.050 0.000 0.892 343 N CB -1.400 37.103 38.487 0.026 0.000 0.892 343 N HN 2.577 nan 8.380 nan 0.000 0.475 344 G N -0.849 107.938 108.800 -0.023 0.000 5.452 344 G HA2 0.140 4.103 3.960 0.006 0.000 0.310 344 G HA3 0.140 4.103 3.960 0.006 0.000 0.310 344 G C 2.034 176.886 174.900 -0.079 0.000 1.392 344 G CA 2.754 47.801 45.100 -0.089 0.000 0.942 344 G HN 2.764 nan 8.290 nan 0.000 0.776 345 V N 1.516 121.444 119.914 0.023 0.000 3.417 345 V HA 0.124 4.248 4.120 0.006 0.000 0.269 345 V C 1.016 177.221 176.094 0.185 0.000 1.071 345 V CA 2.530 64.881 62.300 0.085 0.000 1.170 345 V CB -0.533 31.353 31.823 0.105 0.000 0.707 345 V HN 0.894 nan 8.190 nan 0.000 0.388 346 M N 9.153 128.798 119.600 0.074 0.000 2.319 346 M HA 0.335 4.819 4.480 0.006 0.000 0.343 346 M C -1.412 175.002 176.300 0.191 0.000 1.364 346 M CA -1.539 53.837 55.300 0.126 0.000 1.292 346 M CB 0.713 33.297 32.600 -0.026 0.000 1.432 346 M HN 0.756 nan 8.290 nan 0.000 0.448 347 P HA -0.038 nan 4.420 nan 0.000 0.265 347 P C -2.436 174.914 177.300 0.083 0.000 1.167 347 P CA -0.518 62.649 63.100 0.112 0.000 0.760 347 P CB -0.149 31.573 31.700 0.036 0.000 0.783 348 P HA -0.071 nan 4.420 nan 0.000 0.214 348 P C 0.677 178.000 177.300 0.039 0.000 1.163 348 P CA 2.328 65.450 63.100 0.038 0.000 0.889 348 P CB -0.326 31.389 31.700 0.024 0.000 0.790 349 T N -2.506 112.062 114.554 0.024 0.000 2.971 349 T HA 0.643 4.996 4.350 0.006 0.000 0.304 349 T C -0.606 174.086 174.700 -0.013 0.000 1.038 349 T CA -0.644 61.471 62.100 0.024 0.000 1.007 349 T CB 0.692 69.576 68.868 0.026 0.000 1.055 349 T HN 0.090 nan 8.240 nan 0.000 0.451 350 Q N 1.407 121.196 119.800 -0.018 0.000 2.274 350 Q HA 0.742 5.086 4.340 0.006 0.000 0.256 350 Q C 0.540 176.414 176.000 -0.210 0.000 0.927 350 Q CA -0.411 55.307 55.803 -0.143 0.000 0.939 350 Q CB 0.390 29.033 28.738 -0.159 0.000 1.201 350 Q HN 1.702 nan 8.270 nan 0.000 0.426 351 S N 0.119 115.648 115.700 -0.286 0.000 2.586 351 S HA 0.728 5.202 4.470 0.006 0.000 0.274 351 S C -0.270 174.033 174.600 -0.495 0.000 1.281 351 S CA -0.336 57.727 58.200 -0.228 0.000 1.035 351 S CB 0.547 63.669 63.200 -0.130 0.000 0.962 351 S HN 0.656 nan 8.310 nan 0.000 0.512 352 F N 0.497 120.402 119.950 -0.075 0.000 2.746 352 F HA 0.454 4.983 4.527 0.003 0.000 0.320 352 F C 1.416 177.202 175.800 -0.024 0.000 1.097 352 F CA -0.198 57.734 58.000 -0.112 0.000 1.195 352 F CB 0.093 38.912 39.000 -0.301 0.000 1.056 352 F HN 0.832 nan 8.300 nan 0.000 0.562 353 A N 1.894 124.783 122.820 0.115 0.000 2.507 353 A HA 0.198 4.522 4.320 0.006 0.000 0.235 353 A C -1.082 176.540 177.584 0.064 0.000 1.070 353 A CA -0.555 51.541 52.037 0.099 0.000 0.768 353 A CB -0.410 18.626 19.000 0.060 0.000 1.011 353 A HN 0.170 nan 8.150 nan 0.000 0.502 354 P HA 0.012 nan 4.420 nan 0.000 0.255 354 P C -0.082 177.281 177.300 0.105 0.000 1.248 354 P CA -0.114 63.031 63.100 0.074 0.000 0.807 354 P CB -0.035 31.694 31.700 0.048 0.000 1.150 355 D N 3.297 123.783 120.400 0.143 0.000 2.660 355 D HA -0.072 4.572 4.640 0.006 0.000 0.253 355 D C -0.894 175.517 176.300 0.185 0.000 1.256 355 D CA -0.736 53.371 54.000 0.178 0.000 0.914 355 D CB 0.955 41.915 40.800 0.266 0.000 1.137 355 D HN 0.173 nan 8.370 nan 0.000 0.542 356 P HA -0.200 nan 4.420 nan 0.000 0.223 356 P C 1.105 178.409 177.300 0.007 0.000 1.144 356 P CA 1.319 64.453 63.100 0.056 0.000 0.783 356 P CB 0.078 31.795 31.700 0.028 0.000 0.771 357 K N -0.459 119.932 120.400 -0.016 0.000 2.209 357 K HA -0.139 4.185 4.320 0.006 0.000 0.204 357 K C 1.542 177.835 176.600 -0.512 0.000 1.048 357 K CA 1.432 57.551 56.287 -0.279 0.000 0.940 357 K CB -1.600 30.677 32.500 -0.372 0.000 0.729 357 K HN 0.335 nan 8.250 nan 0.000 0.451 358 Y N -1.280 119.017 120.300 -0.004 0.000 2.453 358 Y HA 0.298 4.850 4.550 0.003 0.000 0.247 358 Y C 0.218 176.138 175.900 0.033 0.000 1.124 358 Y CA -0.932 57.169 58.100 0.001 0.000 1.243 358 Y CB 0.649 39.105 38.460 -0.008 0.000 1.213 358 Y HN -0.086 nan 8.280 nan 0.000 0.523 359 V N 1.729 121.736 119.914 0.155 0.000 2.347 359 V HA 0.339 4.462 4.120 0.006 0.000 0.280 359 V C 0.301 176.427 176.094 0.052 0.000 1.021 359 V CA -1.184 61.180 62.300 0.106 0.000 0.847 359 V CB 1.050 32.933 31.823 0.100 0.000 0.990 359 V HN 0.283 nan 8.190 nan 0.000 0.444 360 S N 3.518 119.241 115.700 0.039 0.000 2.603 360 S HA 0.320 4.793 4.470 0.006 0.000 0.268 360 S C 0.337 174.948 174.600 0.018 0.000 1.317 360 S CA -0.541 57.669 58.200 0.017 0.000 1.012 360 S CB 1.208 64.417 63.200 0.014 0.000 0.926 360 S HN 0.607 nan 8.310 nan 0.000 0.539 361 S N 2.803 118.508 115.700 0.009 0.000 3.940 361 S HA 0.571 5.045 4.470 0.006 0.000 0.210 361 S C 0.538 175.143 174.600 0.008 0.000 1.419 361 S CA 0.138 58.344 58.200 0.009 0.000 0.912 361 S CB -1.158 62.045 63.200 0.005 0.000 1.489 361 S HN 1.314 nan 8.310 nan 0.000 0.469 362 K N 0.000 120.407 120.400 0.011 0.000 2.780 362 K HA 0.000 4.324 4.320 0.006 0.000 0.191 362 K CA 0.000 56.293 56.287 0.010 0.000 0.838 362 K CB 0.000 32.505 32.500 0.008 0.000 1.064 362 K HN 0.000 nan 8.250 nan 0.000 0.543