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 3hki_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGLRPLFEKK SLKY 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 1 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.002 174.990 0.019 0.000 1.270 1 C CA 0.000 59.028 59.018 0.016 0.000 1.963 1 C CB 0.000 27.748 27.740 0.013 0.000 2.134 2 G N 1.458 110.272 108.800 0.022 0.000 2.179 2 G HA2 -0.160 3.802 3.960 0.002 0.000 0.260 2 G HA3 -0.160 3.802 3.960 0.002 0.000 0.260 2 G C -0.317 174.602 174.900 0.033 0.000 0.977 2 G CA 0.510 45.626 45.100 0.025 0.000 0.641 2 G HN 1.380 nan 8.290 nan 0.000 0.533 3 L N 1.168 122.412 121.223 0.035 0.000 2.298 3 L HA 0.493 4.834 4.340 0.002 0.000 0.284 3 L C 0.752 177.656 176.870 0.057 0.000 1.013 3 L CA -0.912 53.955 54.840 0.045 0.000 0.824 3 L CB 1.317 43.398 42.059 0.037 0.000 1.221 3 L HN 0.084 nan 8.230 nan 0.000 0.418 4 R N 3.841 124.393 120.500 0.086 0.000 2.347 4 R HA 0.135 4.476 4.340 0.002 0.000 0.304 4 R C -1.590 174.775 176.300 0.107 0.000 1.072 4 R CA -1.525 54.649 56.100 0.123 0.000 0.980 4 R CB 0.745 31.173 30.300 0.214 0.000 0.986 4 R HN 0.332 nan 8.270 nan 0.000 0.448 5 P HA -0.160 nan 4.420 nan 0.000 0.215 5 P C 0.611 177.895 177.300 -0.027 0.000 1.153 5 P CA 1.354 64.467 63.100 0.023 0.000 0.853 5 P CB 0.236 31.946 31.700 0.017 0.000 0.788 6 L N -4.065 117.127 121.223 -0.051 0.000 2.592 6 L HA 0.152 4.493 4.340 0.002 0.000 0.227 6 L C 1.171 177.639 176.870 -0.669 0.000 1.127 6 L CA 0.313 54.969 54.840 -0.306 0.000 0.884 6 L CB -0.183 41.666 42.059 -0.349 0.000 1.065 6 L HN -0.043 nan 8.230 nan 0.000 0.457 7 F N -0.878 119.071 119.950 -0.001 0.000 2.043 7 F HA 0.140 4.668 4.527 0.002 0.000 0.236 7 F C 2.157 177.956 175.800 -0.001 0.000 1.117 7 F CA -0.192 57.807 58.000 -0.002 0.000 1.263 7 F CB -0.156 38.843 39.000 -0.003 0.000 1.642 7 F HN -0.275 nan 8.300 nan 0.000 0.518 8 E N 1.325 121.646 120.200 0.202 0.000 2.000 8 E HA -0.182 4.169 4.350 0.002 0.000 0.199 8 E C 1.771 178.404 176.600 0.054 0.000 1.011 8 E CA 1.745 58.208 56.400 0.105 0.000 0.836 8 E CB -0.359 29.391 29.700 0.084 0.000 0.778 8 E HN 0.156 nan 8.360 nan 0.000 0.462 9 K N 0.295 120.720 120.400 0.041 0.000 2.374 9 K HA -0.201 4.121 4.320 0.002 0.000 0.202 9 K C 1.246 177.842 176.600 -0.006 0.000 1.044 9 K CA 1.153 57.449 56.287 0.014 0.000 0.933 9 K CB -0.085 32.422 32.500 0.011 0.000 0.745 9 K HN 0.037 nan 8.250 nan 0.000 0.474 10 K N -0.072 120.315 120.400 -0.022 0.000 2.414 10 K HA 0.125 4.446 4.320 0.002 0.000 0.204 10 K C -0.239 176.344 176.600 -0.028 0.000 1.026 10 K CA 0.002 56.262 56.287 -0.045 0.000 1.108 10 K CB 0.874 33.313 32.500 -0.102 0.000 0.855 10 K HN -0.095 nan 8.250 nan 0.000 0.517 11 S N 1.242 116.943 115.700 0.000 0.000 3.631 11 S HA -0.160 4.311 4.470 0.002 0.000 0.366 11 S C -0.452 174.158 174.600 0.018 0.000 0.993 11 S CA 0.491 58.699 58.200 0.015 0.000 1.167 11 S CB -0.869 62.335 63.200 0.006 0.000 0.909 11 S HN 0.185 nan 8.310 nan 0.000 0.478 12 L N 0.382 121.626 121.223 0.034 0.000 2.323 12 L HA 0.767 5.109 4.340 0.002 0.000 0.265 12 L C 0.306 177.308 176.870 0.219 0.000 1.012 12 L CA -0.313 54.561 54.840 0.056 0.000 0.820 12 L CB 1.224 43.229 42.059 -0.090 0.000 1.334 12 L HN -0.030 nan 8.230 nan 0.000 0.427 13 K N 0.787 121.343 120.400 0.260 0.000 2.261 13 K HA 0.717 5.038 4.320 0.002 0.000 0.242 13 K C -1.360 175.423 176.600 0.305 0.000 1.083 13 K CA -0.658 55.785 56.287 0.260 0.000 0.880 13 K CB 1.885 34.445 32.500 0.101 0.000 1.353 13 K HN 0.585 nan 8.250 nan 0.000 0.486 14 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 14 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 14 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 14 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 14 Y HN 0.000 nan 8.280 nan 0.000 0.758