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 3bu8_1_C DATA FIRST_RESID 257 DATA SEQUENCE SFNLAPLGRR RVQSQ 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 257 S HA 0.000 nan 4.470 nan 0.000 0.327 257 S C 0.000 174.583 174.600 -0.028 0.000 1.055 257 S CA 0.000 58.121 58.200 -0.132 0.000 1.107 257 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 258 F N 3.529 123.479 119.950 -0.000 0.000 2.833 258 F HA 0.141 4.668 4.527 -0.000 0.000 0.327 258 F C 1.304 177.104 175.800 -0.000 0.000 1.184 258 F CA -0.836 57.164 58.000 -0.000 0.000 1.328 258 F CB 0.096 39.096 39.000 -0.000 0.000 1.440 258 F HN 0.484 nan 8.300 nan 0.000 0.569 259 N N 1.691 120.479 118.700 0.147 0.000 2.447 259 N HA -0.026 4.715 4.740 0.001 0.000 0.263 259 N C 0.561 176.115 175.510 0.073 0.000 1.226 259 N CA 0.147 53.247 53.050 0.085 0.000 0.906 259 N CB 1.376 39.891 38.487 0.047 0.000 1.060 259 N HN 0.468 nan 8.380 nan 0.000 0.468 260 L N 0.673 121.930 121.223 0.056 0.000 2.202 260 L HA 0.171 4.512 4.340 0.001 0.000 0.205 260 L C 1.368 178.255 176.870 0.027 0.000 1.083 260 L CA 0.430 55.294 54.840 0.039 0.000 0.790 260 L CB -0.358 41.720 42.059 0.032 0.000 0.942 260 L HN 0.622 nan 8.230 nan 0.000 0.452 261 A N -0.149 122.686 122.820 0.025 0.000 2.269 261 A HA 0.619 4.940 4.320 0.001 0.000 0.319 261 A C -2.295 175.299 177.584 0.018 0.000 1.110 261 A CA -1.307 50.741 52.037 0.018 0.000 0.847 261 A CB -0.090 18.919 19.000 0.015 0.000 1.161 261 A HN -0.075 nan 8.150 nan 0.000 0.497 262 P HA 0.208 nan 4.420 nan 0.000 0.269 262 P C 0.312 177.618 177.300 0.011 0.000 1.215 262 P CA -0.114 62.993 63.100 0.012 0.000 0.780 262 P CB 0.412 32.118 31.700 0.009 0.000 0.898 263 L N 0.040 121.269 121.223 0.010 0.000 2.354 263 L HA 0.303 4.644 4.340 0.001 0.000 0.212 263 L C 1.321 178.194 176.870 0.005 0.000 1.091 263 L CA 0.809 55.653 54.840 0.007 0.000 0.828 263 L CB -0.395 41.668 42.059 0.006 0.000 0.973 263 L HN 0.635 nan 8.230 nan 0.000 0.461 264 G N -0.133 108.670 108.800 0.005 0.000 2.364 264 G HA2 0.248 4.208 3.960 0.001 0.000 0.286 264 G HA3 0.248 4.208 3.960 0.001 0.000 0.286 264 G C -1.493 173.409 174.900 0.004 0.000 1.241 264 G CA -0.810 44.293 45.100 0.004 0.000 0.887 264 G HN 0.077 nan 8.290 nan 0.000 0.484 265 R N -0.224 120.278 120.500 0.003 0.000 2.643 265 R HA 0.838 5.179 4.340 0.001 0.000 0.272 265 R C -0.397 175.905 176.300 0.003 0.000 0.995 265 R CA -0.785 55.317 56.100 0.003 0.000 1.032 265 R CB 1.883 32.184 30.300 0.003 0.000 1.126 265 R HN 0.488 nan 8.270 nan 0.000 0.505 266 R N 0.555 121.057 120.500 0.003 0.000 2.720 266 R HA 0.321 4.661 4.340 0.001 0.000 0.272 266 R C -0.554 175.747 176.300 0.003 0.000 0.991 266 R CA -1.174 54.928 56.100 0.003 0.000 1.010 266 R CB 1.409 31.711 30.300 0.004 0.000 1.141 266 R HN 0.392 nan 8.270 nan 0.000 0.494 267 R N 2.914 123.415 120.500 0.002 0.000 2.205 267 R HA 0.117 4.457 4.340 0.001 0.000 0.342 267 R C -0.380 175.921 176.300 0.002 0.000 1.058 267 R CA -0.377 55.724 56.100 0.002 0.000 0.904 267 R CB 0.029 30.330 30.300 0.002 0.000 1.089 267 R HN 0.522 nan 8.270 nan 0.000 0.471 268 V N 2.963 122.878 119.914 0.002 0.000 3.139 268 V HA 0.033 4.153 4.120 0.001 0.000 0.307 268 V C 0.619 176.714 176.094 0.002 0.000 1.095 268 V CA 0.070 62.371 62.300 0.002 0.000 1.160 268 V CB 0.787 32.611 31.823 0.002 0.000 1.003 268 V HN 0.791 nan 8.190 nan 0.000 0.489 269 Q N 0.778 120.579 119.800 0.002 0.000 2.149 269 Q HA 0.315 4.656 4.340 0.001 0.000 0.221 269 Q C 1.254 177.255 176.000 0.001 0.000 0.807 269 Q CA 0.480 56.284 55.803 0.001 0.000 1.000 269 Q CB 0.237 28.976 28.738 0.002 0.000 1.157 269 Q HN 0.705 nan 8.270 nan 0.000 0.487 270 S N 0.868 116.569 115.700 0.001 0.000 2.433 270 S HA -0.268 4.202 4.470 0.001 0.000 0.283 270 S C 0.780 175.381 174.600 0.001 0.000 1.059 270 S CA 2.177 60.378 58.200 0.001 0.000 1.483 270 S CB -0.349 62.852 63.200 0.001 0.000 1.307 270 S HN 0.757 nan 8.310 nan 0.000 0.447 271 Q N 0.000 119.801 119.800 0.001 0.000 0.000 271 Q HA 0.000 4.341 4.340 0.001 0.000 0.000 271 Q CA 0.000 55.803 55.803 0.001 0.000 0.000 271 Q CB 0.000 28.738 28.738 0.001 0.000 0.000 271 Q HN 0.000 nan 8.270 nan 0.000 0.000