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 1m27_1_B DATA FIRST_RESID 276 DATA SEQUENCE KSLTIYAQVQ K 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 276 K HA 0.000 nan 4.320 nan 0.000 0.191 276 K C 0.000 176.602 176.600 0.003 0.000 0.988 276 K CA 0.000 56.290 56.287 0.004 0.000 0.838 276 K CB 0.000 32.505 32.500 0.008 0.000 1.064 277 S N 1.298 116.999 115.700 0.002 0.000 2.557 277 S HA 0.406 4.876 4.470 0.000 0.000 0.291 277 S C -0.077 174.512 174.600 -0.019 0.000 1.116 277 S CA -0.683 57.515 58.200 -0.004 0.000 0.992 277 S CB 0.965 64.170 63.200 0.009 0.000 1.028 277 S HN 0.139 nan 8.310 nan 0.000 0.484 278 L N 3.555 124.759 121.223 -0.031 0.000 2.592 278 L HA 0.230 4.570 4.340 0.000 0.000 0.227 278 L C 1.042 177.866 176.870 -0.076 0.000 1.127 278 L CA 0.611 55.425 54.840 -0.043 0.000 0.884 278 L CB -1.403 40.634 42.059 -0.036 0.000 1.065 278 L HN 0.568 nan 8.230 nan 0.000 0.457 279 T N 2.357 116.848 114.554 -0.105 0.000 2.832 279 T HA 0.431 4.781 4.350 0.000 0.000 0.296 279 T C 0.325 174.864 174.700 -0.269 0.000 0.968 279 T CA 0.065 62.038 62.100 -0.212 0.000 1.107 279 T CB 1.578 70.283 68.868 -0.273 0.000 0.916 279 T HN -0.155 nan 8.240 nan 0.000 0.517 280 I N 3.489 123.870 120.570 -0.314 0.000 2.466 280 I HA 0.265 4.435 4.170 0.000 0.000 0.289 280 I C -0.730 175.183 176.117 -0.341 0.000 1.026 280 I CA -1.004 60.155 61.300 -0.235 0.000 1.078 280 I CB 1.500 39.439 38.000 -0.101 0.000 1.249 280 I HN 0.657 nan 8.210 nan 0.000 0.429 281 Y N 4.564 124.864 120.300 -0.000 0.000 2.436 281 Y HA 0.502 5.052 4.550 -0.000 0.000 0.343 281 Y C 0.843 176.743 175.900 -0.000 0.000 1.008 281 Y CA -0.108 57.992 58.100 -0.000 0.000 1.241 281 Y CB 0.995 39.455 38.460 -0.000 0.000 1.153 281 Y HN 0.670 nan 8.280 nan 0.000 0.521 282 A N 3.841 126.713 122.820 0.086 0.000 2.313 282 A HA 0.811 5.131 4.320 0.000 0.000 0.323 282 A C -0.845 176.775 177.584 0.060 0.000 1.133 282 A CA -0.888 51.182 52.037 0.054 0.000 0.847 282 A CB 1.395 20.403 19.000 0.014 0.000 1.308 282 A HN 0.748 nan 8.150 nan 0.000 0.475 283 Q N -0.325 119.499 119.800 0.040 0.000 2.451 283 Q HA 0.539 4.879 4.340 0.000 0.000 0.281 283 Q C -1.295 174.718 176.000 0.021 0.000 1.099 283 Q CA -1.078 54.745 55.803 0.033 0.000 0.806 283 Q CB 2.270 31.025 28.738 0.030 0.000 1.419 283 Q HN 0.455 nan 8.270 nan 0.000 0.427 284 V N 2.503 122.428 119.914 0.018 0.000 2.572 284 V HA -0.048 4.072 4.120 0.000 0.000 0.291 284 V C 0.760 176.860 176.094 0.011 0.000 1.039 284 V CA 0.301 62.608 62.300 0.012 0.000 1.055 284 V CB 0.997 32.826 31.823 0.011 0.000 0.969 284 V HN 0.770 nan 8.190 nan 0.000 0.482 285 Q N 2.999 122.804 119.800 0.008 0.000 2.384 285 Q HA 0.240 4.580 4.340 0.000 0.000 0.207 285 Q C 0.367 176.370 176.000 0.006 0.000 0.904 285 Q CA 0.511 56.319 55.803 0.007 0.000 0.933 285 Q CB 0.767 29.509 28.738 0.006 0.000 1.077 285 Q HN 0.659 nan 8.270 nan 0.000 0.522 286 K N 0.000 120.403 120.400 0.005 0.000 0.000 286 K HA 0.000 4.320 4.320 0.000 0.000 0.000 286 K CA 0.000 56.289 56.287 0.004 0.000 0.000 286 K CB 0.000 32.502 32.500 0.003 0.000 0.000 286 K HN 0.000 nan 8.250 nan 0.000 0.000