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 2v53_1_B DATA FIRST_RESID 1 DATA SEQUENCE GPXGPXGPXG PSGPRGQXGV MGFXGPKGPX GA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 11 P HA 0.515 nan 4.420 nan 0.000 0.272 11 P C -0.044 177.257 177.300 0.001 0.000 1.223 11 P CA -0.339 62.761 63.100 0.001 0.000 0.784 11 P CB 0.724 32.425 31.700 0.001 0.000 0.923 12 S N 0.291 115.992 115.700 0.001 0.000 2.558 12 S HA 0.332 4.802 4.470 0.000 0.000 0.288 12 S C 0.969 175.570 174.600 0.001 0.000 1.318 12 S CA -0.084 58.116 58.200 0.001 0.000 1.056 12 S CB 0.311 63.511 63.200 0.001 0.000 0.853 12 S HN 0.743 nan 8.310 nan 0.000 0.505 13 G N 2.615 111.415 108.800 0.001 0.000 2.716 13 G HA2 0.380 4.340 3.960 0.000 0.000 0.251 13 G HA3 0.380 4.340 3.960 0.000 0.000 0.251 13 G C -1.993 172.907 174.900 0.001 0.000 1.224 13 G CA -0.837 44.264 45.100 0.001 0.000 0.891 13 G HN 0.537 nan 8.290 nan 0.000 0.561 14 P HA 0.518 nan 4.420 nan 0.000 0.279 14 P C 0.214 177.515 177.300 0.002 0.000 1.276 14 P CA -0.600 62.501 63.100 0.002 0.000 0.801 14 P CB 0.364 32.065 31.700 0.002 0.000 1.127 15 R N 0.204 120.705 120.500 0.002 0.000 2.694 15 R HA 0.463 4.803 4.340 0.000 0.000 0.268 15 R C 1.041 177.342 176.300 0.003 0.000 1.061 15 R CA 0.339 56.441 56.100 0.002 0.000 1.133 15 R CB -1.281 29.021 30.300 0.002 0.000 1.020 15 R HN 0.763 nan 8.270 nan 0.000 0.475 16 G N 0.297 109.099 108.800 0.003 0.000 2.611 16 G HA2 0.398 4.358 3.960 0.000 0.000 0.273 16 G HA3 0.398 4.358 3.960 0.000 0.000 0.273 16 G C -0.199 174.703 174.900 0.004 0.000 1.305 16 G CA -0.251 44.851 45.100 0.003 0.000 1.010 16 G HN 0.782 nan 8.290 nan 0.000 0.509 20 V N 1.340 121.267 119.914 0.023 0.000 2.863 20 V HA 0.513 4.633 4.120 0.000 0.000 0.307 20 V C 1.304 177.415 176.094 0.029 0.000 1.061 20 V CA -0.589 61.725 62.300 0.023 0.000 1.024 20 V CB 1.646 33.485 31.823 0.026 0.000 1.049 20 V HN 0.935 nan 8.190 nan 0.000 0.471 21 M N 1.670 121.283 119.600 0.022 0.000 2.203 21 M HA 0.212 4.692 4.480 0.000 0.000 0.285 21 M C 0.590 176.916 176.300 0.045 0.000 1.093 21 M CA 0.933 56.248 55.300 0.024 0.000 1.126 21 M CB 0.185 32.790 32.600 0.008 0.000 1.374 21 M HN 0.835 nan 8.290 nan 0.000 0.426 22 G N 1.465 110.297 108.800 0.054 0.000 2.417 22 G HA2 0.494 4.454 3.960 0.000 0.000 0.334 22 G HA3 0.494 4.454 3.960 0.000 0.000 0.334 22 G C -0.849 174.132 174.900 0.136 0.000 1.150 22 G CA -0.815 44.347 45.100 0.104 0.000 0.923 22 G HN 0.686 nan 8.290 nan 0.000 0.485 26 P HA 0.613 nan 4.420 nan 0.000 0.275 26 P C 0.137 177.456 177.300 0.032 0.000 1.266 26 P CA -0.371 62.759 63.100 0.050 0.000 0.793 26 P CB 0.241 31.967 31.700 0.043 0.000 1.074 27 K N 0.250 120.667 120.400 0.027 0.000 2.355 27 K HA 0.447 4.767 4.320 0.000 0.000 0.270 27 K C 0.844 177.453 176.600 0.014 0.000 1.003 27 K CA 0.119 56.416 56.287 0.017 0.000 0.957 27 K CB -0.600 31.910 32.500 0.016 0.000 0.939 27 K HN 0.807 nan 8.250 nan 0.000 0.482 28 G N 2.529 111.335 108.800 0.010 0.000 2.664 28 G HA2 0.448 4.408 3.960 0.000 0.000 0.242 28 G HA3 0.448 4.408 3.960 0.000 0.000 0.242 28 G C -1.001 173.904 174.900 0.008 0.000 1.225 28 G CA -0.332 44.773 45.100 0.009 0.000 0.849 28 G HN 0.829 nan 8.290 nan 0.000 0.581 32 A N 0.000 122.821 122.820 0.002 0.000 0.000 32 A HA 0.000 4.320 4.320 0.000 0.000 0.000 32 A CA 0.000 52.038 52.037 0.002 0.000 0.000 32 A CB 0.000 19.001 19.000 0.002 0.000 0.000 32 A HN 0.000 nan 8.150 nan 0.000 0.000