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 1ddh_1_P DATA FIRST_RESID 1 DATA SEQUENCE RGPGRAFVTI 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.296 176.300 -0.006 0.000 0.893 1 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 1 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 2 G N 1.899 110.696 108.800 -0.005 0.000 2.636 2 G HA2 0.470 4.431 3.960 0.000 0.000 0.246 2 G HA3 0.470 4.431 3.960 0.000 0.000 0.246 2 G C -1.681 173.215 174.900 -0.007 0.000 1.216 2 G CA -0.819 44.279 45.100 -0.004 0.000 0.854 2 G HN 0.673 nan 8.290 nan 0.000 0.572 3 P HA 0.584 nan 4.420 nan 0.000 0.281 3 P C -0.420 176.876 177.300 -0.007 0.000 1.281 3 P CA -0.389 62.706 63.100 -0.008 0.000 0.811 3 P CB 1.878 33.577 31.700 -0.002 0.000 1.154 4 G N 0.342 109.133 108.800 -0.015 0.000 2.732 4 G HA2 0.313 4.273 3.960 0.000 0.000 0.295 4 G HA3 0.313 4.273 3.960 0.000 0.000 0.295 4 G C -0.478 174.420 174.900 -0.003 0.000 1.456 4 G CA -0.641 44.450 45.100 -0.016 0.000 1.050 4 G HN 0.261 nan 8.290 nan 0.000 0.525 5 R N 1.969 122.498 120.500 0.048 0.000 2.474 5 R HA 0.101 4.441 4.340 0.000 0.000 0.339 5 R C 1.081 177.441 176.300 0.101 0.000 1.033 5 R CA 0.110 56.267 56.100 0.094 0.000 0.997 5 R CB 0.541 30.929 30.300 0.147 0.000 0.963 5 R HN 0.604 nan 8.270 nan 0.000 0.438 6 A N 4.843 127.678 122.820 0.026 0.000 2.358 6 A HA 0.033 4.353 4.320 0.000 0.000 0.232 6 A C -0.086 177.540 177.584 0.069 0.000 1.498 6 A CA -0.292 51.705 52.037 -0.067 0.000 1.400 6 A CB -0.726 18.241 19.000 -0.054 0.000 0.852 6 A HN 0.619 nan 8.150 nan 0.000 0.605 7 F N -2.663 117.287 119.950 -0.000 0.000 3.004 7 F HA -0.149 4.378 4.527 -0.000 0.000 0.264 7 F C 0.485 176.285 175.800 -0.000 0.000 0.979 7 F CA 0.812 58.812 58.000 -0.000 0.000 0.896 7 F CB -1.965 37.035 39.000 -0.000 0.000 0.813 7 F HN 0.345 nan 8.300 nan 0.000 0.804 8 V N 1.424 121.447 119.914 0.181 0.000 2.383 8 V HA 0.392 4.512 4.120 0.000 0.000 0.261 8 V C 0.859 176.996 176.094 0.071 0.000 0.987 8 V CA 0.394 62.751 62.300 0.096 0.000 0.853 8 V CB 0.876 32.739 31.823 0.066 0.000 1.095 8 V HN 0.524 nan 8.190 nan 0.000 0.461 9 T N 3.380 117.967 114.554 0.055 0.000 2.718 9 T HA 0.287 4.637 4.350 0.000 0.000 0.377 9 T C 0.959 175.672 174.700 0.022 0.000 1.072 9 T CA 0.043 62.160 62.100 0.029 0.000 1.065 9 T CB 0.397 69.268 68.868 0.004 0.000 1.194 9 T HN 0.470 nan 8.240 nan 0.000 0.517 10 I N 0.000 120.577 120.570 0.012 0.000 2.984 10 I HA 0.000 4.170 4.170 0.000 0.000 0.288 10 I CA 0.000 61.306 61.300 0.009 0.000 1.566 10 I CB 0.000 38.003 38.000 0.005 0.000 1.214 10 I HN 0.000 nan 8.210 nan 0.000 0.494