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 1p7w_1_B DATA FIRST_RESID 1 DATA SEQUENCE PAPFASA 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 P HA 0.000 4.415 4.420 -0.008 0.000 0.216 1 P C 0.000 177.291 177.300 -0.015 0.000 1.155 1 P CA 0.000 63.099 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 2 A N -0.502 122.290 122.820 -0.047 0.000 6.171 2 A HA 0.171 4.443 4.320 -0.079 0.000 0.224 2 A C -2.446 175.039 177.584 -0.165 0.000 2.376 2 A CA 0.369 52.361 52.037 -0.075 0.000 0.695 2 A CB -2.838 16.140 19.000 -0.037 0.000 0.858 2 A HN 0.718 8.839 8.150 -0.049 0.000 0.344 3 P HA 0.352 4.367 4.420 -0.676 0.000 0.348 3 P C -1.471 175.621 177.300 -0.348 0.000 1.245 3 P CA -0.709 62.133 63.100 -0.430 0.000 0.789 3 P CB 0.587 32.142 31.700 -0.243 0.000 1.739 4 F N 0.544 120.494 119.950 -0.000 0.000 2.552 4 F HA 0.173 4.700 4.527 -0.000 0.000 0.369 4 F C -0.528 175.272 175.800 -0.000 0.000 1.112 4 F CA -1.420 56.580 58.000 -0.000 0.000 1.129 4 F CB -0.638 38.362 39.000 -0.000 0.000 1.360 4 F HN -0.162 7.965 8.300 -0.290 0.000 0.473 5 A N 3.926 126.839 122.820 0.155 0.000 1.554 5 A HA -0.188 4.189 4.320 0.096 0.000 0.210 5 A C 0.372 177.987 177.584 0.051 0.000 1.250 5 A CA 0.024 52.114 52.037 0.087 0.000 0.617 5 A CB -0.337 18.703 19.000 0.067 0.000 1.224 5 A HN 0.040 8.282 8.150 0.154 0.000 0.190 6 S N 1.014 116.732 115.700 0.030 0.000 3.527 6 S HA -0.115 4.361 4.470 0.011 0.000 0.190 6 S C 0.179 174.791 174.600 0.020 0.000 0.886 6 S CA -0.146 58.064 58.200 0.017 0.000 1.270 6 S CB -0.544 62.663 63.200 0.011 0.000 1.507 6 S HN 0.287 8.614 8.310 0.028 0.000 0.517 7 A N 0.000 122.835 122.820 0.026 0.000 2.254 7 A HA 0.000 4.338 4.320 0.031 0.000 0.244 7 A CA 0.000 52.054 52.037 0.029 0.000 0.836 7 A CB 0.000 19.023 19.000 0.038 0.000 0.831 7 A HN 0.000 8.188 8.150 0.026 -0.023 0.486