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 3kl8_1_H DATA FIRST_RESID 281 DATA SEQUENCE KRPPKLGQIG RSKRVVI 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 281 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 281 K C 0.000 176.600 176.600 -0.000 0.000 0.988 281 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 281 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 282 R N 2.187 122.687 120.500 -0.000 0.000 2.825 282 R HA 0.437 4.777 4.340 -0.000 0.000 0.274 282 R C -2.953 173.348 176.300 -0.000 0.000 1.026 282 R CA -0.778 55.322 56.100 -0.000 0.000 0.867 282 R CB 1.631 31.931 30.300 -0.000 0.000 1.268 282 R HN 0.631 8.901 8.270 -0.000 0.000 0.491 283 P HA 0.612 5.032 4.420 -0.000 0.000 0.297 283 P C -2.854 174.446 177.300 -0.000 0.000 1.287 283 P CA -1.446 61.654 63.100 -0.000 0.000 1.085 283 P CB 0.993 32.693 31.700 -0.000 0.000 1.558 284 P HA 0.284 4.704 4.420 -0.000 0.000 0.277 284 P C -0.534 176.766 177.300 -0.000 0.000 1.240 284 P CA -0.440 62.660 63.100 -0.000 0.000 0.798 284 P CB 0.602 32.302 31.700 -0.000 0.000 0.979 285 K N 1.201 121.601 120.400 -0.000 0.000 2.355 285 K HA 0.023 4.343 4.320 -0.000 0.000 0.270 285 K C 1.108 177.708 176.600 -0.000 0.000 1.003 285 K CA -0.402 55.885 56.287 -0.000 0.000 0.957 285 K CB 0.331 32.831 32.500 -0.000 0.000 0.939 285 K HN 0.369 8.619 8.250 -0.000 0.000 0.482 286 L N 3.378 124.601 121.223 -0.000 0.000 2.189 286 L HA -0.160 4.180 4.340 -0.000 0.000 0.214 286 L C 1.833 178.703 176.870 -0.000 0.000 1.097 286 L CA 2.171 57.011 54.840 -0.000 0.000 0.764 286 L CB -0.625 41.434 42.059 -0.000 0.000 0.900 286 L HN 0.915 9.145 8.230 -0.000 0.000 0.436 287 G N -1.531 107.269 108.800 -0.000 0.000 2.404 287 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 287 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 287 G C 1.439 176.339 174.900 -0.000 0.000 1.174 287 G CA 0.649 45.749 45.100 -0.000 0.000 0.780 287 G HN 0.518 8.808 8.290 -0.000 0.000 0.537 288 Q N 0.014 119.814 119.800 -0.000 0.000 2.124 288 Q HA -0.080 4.260 4.340 -0.000 0.000 0.202 288 Q C 2.596 178.596 176.000 -0.000 0.000 0.977 288 Q CA 1.544 57.347 55.803 -0.000 0.000 0.850 288 Q CB -0.325 28.413 28.738 -0.000 0.000 0.901 288 Q HN 0.817 9.087 8.270 -0.000 0.000 0.429 289 I N -3.534 117.036 120.570 -0.000 0.000 2.500 289 I HA 0.184 4.354 4.170 -0.000 0.000 0.252 289 I C 1.143 177.260 176.117 -0.000 0.000 1.142 289 I CA 0.855 62.155 61.300 -0.000 0.000 1.451 289 I CB -0.337 37.663 38.000 -0.000 0.000 1.093 289 I HN 0.163 8.373 8.210 -0.000 0.000 0.430 290 G N 1.577 110.377 108.800 -0.000 0.000 2.526 290 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.250 290 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.250 290 G C -0.665 174.235 174.900 -0.000 0.000 1.289 290 G CA -0.555 44.545 45.100 -0.000 0.000 0.947 290 G HN 0.445 8.735 8.290 -0.000 0.000 0.517 291 R N 0.780 121.280 120.500 -0.000 0.000 2.352 291 R HA 0.612 4.952 4.340 -0.000 0.000 0.304 291 R C 0.955 177.255 176.300 -0.000 0.000 1.104 291 R CA 0.372 56.472 56.100 -0.000 0.000 0.991 291 R CB 1.181 31.481 30.300 -0.000 0.000 1.140 291 R HN 2.057 10.327 8.270 -0.000 0.000 0.540 292 S N 1.673 117.373 115.700 -0.000 0.000 3.938 292 S HA -0.379 4.091 4.470 -0.000 0.000 0.624 292 S C 0.259 174.859 174.600 -0.000 0.000 2.186 292 S CA 1.160 59.360 58.200 -0.000 0.000 4.144 292 S CB -0.604 62.596 63.200 -0.000 0.000 0.230 292 S HN 0.870 9.180 8.310 -0.000 0.000 0.755 293 K N -0.107 120.293 120.400 -0.000 0.000 6.292 293 K HA 0.377 4.697 4.320 -0.000 0.000 0.826 293 K C -1.155 175.445 176.600 -0.000 0.000 0.890 293 K CA -0.022 56.265 56.287 -0.000 0.000 1.076 293 K CB -0.315 32.185 32.500 -0.000 0.000 2.078 293 K HN 1.264 9.514 8.250 -0.000 0.000 1.049 294 R N 0.410 120.910 120.500 -0.000 0.000 2.907 294 R HA 0.727 5.067 4.340 -0.000 0.000 0.266 294 R C -1.772 174.528 176.300 -0.000 0.000 1.031 294 R CA -0.792 55.308 56.100 -0.000 0.000 0.904 294 R CB 1.396 31.696 30.300 -0.000 0.000 1.358 294 R HN 0.462 8.732 8.270 -0.000 0.000 0.438 295 V N 1.835 121.749 119.914 -0.000 0.000 2.924 295 V HA 0.398 4.518 4.120 -0.000 0.000 0.300 295 V C -1.544 174.550 176.094 -0.000 0.000 1.227 295 V CA -0.800 61.500 62.300 -0.000 0.000 0.954 295 V CB 2.691 34.514 31.823 -0.000 0.000 1.055 295 V HN 0.486 8.676 8.190 -0.000 0.000 0.429 296 V N 6.963 126.877 119.914 -0.000 0.000 2.709 296 V HA 0.577 4.697 4.120 -0.000 0.000 0.308 296 V C -1.289 174.805 176.094 -0.000 0.000 1.062 296 V CA -0.584 61.716 62.300 -0.000 0.000 0.901 296 V CB 2.413 34.236 31.823 -0.000 0.000 1.003 296 V HN 0.486 8.676 8.190 -0.000 0.000 0.425 297 I N 0.000 120.570 120.570 -0.000 0.000 0.000 297 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 297 I CA 0.000 61.300 61.300 -0.000 0.000 0.000 297 I CB 0.000 38.000 38.000 -0.000 0.000 0.000 297 I HN 0.000 8.210 8.210 -0.000 0.000 0.000