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 1j19_1_B DATA FIRST_RESID 404 DATA SEQUENCE RRRTGTYGVL AAWRRL 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 404 R HA 0.000 nan 4.340 nan 0.000 0.208 404 R C 0.000 176.303 176.300 0.005 0.000 0.893 404 R CA 0.000 56.102 56.100 0.004 0.000 0.921 404 R CB 0.000 30.302 30.300 0.004 0.000 0.687 405 R N 1.055 121.559 120.500 0.006 0.000 2.476 405 R HA 0.406 4.746 4.340 -0.000 0.000 0.305 405 R C 0.298 176.602 176.300 0.007 0.000 0.965 405 R CA -1.031 55.072 56.100 0.007 0.000 0.867 405 R CB 2.034 32.339 30.300 0.008 0.000 1.176 405 R HN 0.584 nan 8.270 nan 0.000 0.447 406 R N 0.325 120.829 120.500 0.007 0.000 3.782 406 R HA 0.162 4.502 4.340 -0.000 0.000 0.291 406 R C -0.500 175.805 176.300 0.009 0.000 1.539 406 R CA -0.297 55.807 56.100 0.007 0.000 1.345 406 R CB -0.003 30.300 30.300 0.006 0.000 1.408 406 R HN 0.577 nan 8.270 nan 0.000 0.654 407 T N -3.395 111.165 114.554 0.011 0.000 2.864 407 T HA 0.862 5.212 4.350 -0.000 0.000 0.289 407 T C -0.047 174.663 174.700 0.018 0.000 1.082 407 T CA -0.749 61.359 62.100 0.014 0.000 1.009 407 T CB 2.188 71.064 68.868 0.013 0.000 1.234 407 T HN 0.280 nan 8.240 nan 0.000 0.526 408 G N -0.813 108.001 108.800 0.024 0.000 2.702 408 G HA2 0.560 4.520 3.960 -0.000 0.000 0.296 408 G HA3 0.560 4.520 3.960 -0.000 0.000 0.296 408 G C -1.384 173.544 174.900 0.047 0.000 1.463 408 G CA -0.401 44.718 45.100 0.033 0.000 0.890 408 G HN 0.896 nan 8.290 nan 0.000 0.534 409 T N -0.632 113.962 114.554 0.067 0.000 2.932 409 T HA 0.632 4.982 4.350 -0.000 0.000 0.318 409 T C -2.264 172.533 174.700 0.162 0.000 1.265 409 T CA -0.484 61.669 62.100 0.087 0.000 1.036 409 T CB 1.635 70.533 68.868 0.050 0.000 1.209 409 T HN 1.105 nan 8.240 nan 0.000 0.484 410 Y N 2.053 122.358 120.300 0.008 0.000 2.386 410 Y HA 0.629 5.179 4.550 0.000 0.000 0.334 410 Y C -0.102 175.804 175.900 0.011 0.000 1.002 410 Y CA -1.038 57.070 58.100 0.013 0.000 1.068 410 Y CB 1.740 40.210 38.460 0.018 0.000 1.203 410 Y HN 0.799 nan 8.280 nan 0.000 0.443 411 G N 4.756 113.256 108.800 -0.500 0.000 2.639 411 G HA2 0.392 4.352 3.960 -0.000 0.000 0.312 411 G HA3 0.392 4.352 3.960 -0.000 0.000 0.312 411 G C 0.443 174.824 174.900 -0.865 0.000 0.911 411 G CA -0.214 44.580 45.100 -0.510 0.000 1.410 411 G HN 0.697 nan 8.290 nan 0.000 0.469 412 V N 3.802 123.251 119.914 -0.775 0.000 2.233 412 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 412 V C 2.720 178.642 176.094 -0.287 0.000 1.050 412 V CA 1.936 63.934 62.300 -0.505 0.000 1.010 412 V CB -0.729 30.986 31.823 -0.179 0.000 0.637 412 V HN 0.639 nan 8.190 nan 0.000 0.444 413 L N 0.959 121.996 121.223 -0.310 0.000 2.013 413 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 413 L C 2.415 179.094 176.870 -0.318 0.000 1.073 413 L CA 2.531 57.129 54.840 -0.404 0.000 0.753 413 L CB -0.871 40.991 42.059 -0.328 0.000 0.890 413 L HN 0.240 nan 8.230 nan 0.000 0.432 414 A N -0.629 122.067 122.820 -0.207 0.000 2.070 414 A HA -0.063 4.257 4.320 -0.000 0.000 0.220 414 A C 2.382 179.970 177.584 0.007 0.000 1.159 414 A CA 1.458 53.435 52.037 -0.101 0.000 0.656 414 A CB -1.082 17.859 19.000 -0.099 0.000 0.800 414 A HN 0.615 nan 8.150 nan 0.000 0.453 415 A N -1.463 121.379 122.820 0.037 0.000 2.121 415 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 415 A C 0.541 178.314 177.584 0.315 0.000 1.154 415 A CA 0.282 52.435 52.037 0.193 0.000 0.679 415 A CB -0.637 18.529 19.000 0.277 0.000 0.795 415 A HN 0.611 nan 8.150 nan 0.000 0.458 416 W N 0.654 121.956 121.300 0.002 0.000 2.315 416 W HA 0.358 5.018 4.660 -0.000 0.000 0.482 416 W C 1.469 177.993 176.519 0.007 0.000 0.955 416 W CA 0.186 57.535 57.345 0.008 0.000 1.803 416 W CB -1.150 28.308 29.460 -0.002 0.000 1.718 416 W HN 0.372 nan 8.180 nan 0.000 0.332 417 R N 1.291 121.892 120.500 0.168 0.000 2.325 417 R HA 0.123 4.463 4.340 -0.000 0.000 0.214 417 R C 1.896 178.234 176.300 0.064 0.000 0.961 417 R CA 1.063 57.223 56.100 0.100 0.000 1.086 417 R CB -1.362 28.979 30.300 0.069 0.000 1.037 417 R HN 0.453 nan 8.270 nan 0.000 0.493 418 R N -0.196 120.339 120.500 0.058 0.000 2.159 418 R HA 0.331 4.671 4.340 -0.000 0.000 0.237 418 R C 1.816 178.139 176.300 0.038 0.000 1.131 418 R CA 1.668 57.770 56.100 0.004 0.000 0.982 418 R CB -1.550 28.710 30.300 -0.066 0.000 0.868 418 R HN 0.883 nan 8.270 nan 0.000 0.453 419 L N 0.000 121.270 121.223 0.079 0.000 2.949 419 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 419 L CA 0.000 54.880 54.840 0.066 0.000 0.813 419 L CB 0.000 42.109 42.059 0.083 0.000 0.961 419 L HN 0.000 nan 8.230 nan 0.000 0.502