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 1npo_1_D DATA FIRST_RESID 1 DATA SEQUENCE cYIQNcPLG 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 4.570 nan 0.000 0.325 1 c C 0.000 173.835 174.090 -0.425 0.000 1.270 1 c CA 0.000 56.117 56.329 -0.353 0.000 1.963 1 c CB 0.000 42.416 42.510 -0.157 0.000 2.134 2 Y N 1.577 121.877 120.300 -0.000 0.000 2.436 2 Y HA 0.385 4.935 4.550 -0.000 0.000 0.336 2 Y C 1.643 177.543 175.900 -0.000 0.000 1.049 2 Y CA 0.013 58.113 58.100 -0.000 0.000 1.294 2 Y CB 0.304 38.764 38.460 -0.000 0.000 1.179 2 Y HN 0.742 nan 8.280 nan 0.000 0.520 3 I N 2.329 122.960 120.570 0.100 0.000 2.182 3 I HA -0.432 3.739 4.170 0.000 0.000 0.248 3 I C 1.823 177.978 176.117 0.064 0.000 1.073 3 I CA 1.916 63.251 61.300 0.058 0.000 1.335 3 I CB -0.124 37.906 38.000 0.050 0.000 1.031 3 I HN 0.754 nan 8.210 nan 0.000 0.420 4 Q N 0.420 120.274 119.800 0.091 0.000 2.124 4 Q HA -0.170 4.171 4.340 0.000 0.000 0.202 4 Q C 1.109 177.149 176.000 0.067 0.000 0.977 4 Q CA 1.875 57.719 55.803 0.069 0.000 0.850 4 Q CB -0.383 28.393 28.738 0.063 0.000 0.901 4 Q HN 0.840 nan 8.270 nan 0.000 0.429 5 N N -2.095 116.663 118.700 0.098 0.000 2.365 5 N HA 0.164 4.904 4.740 0.000 0.000 0.257 5 N C -0.397 175.149 175.510 0.059 0.000 1.287 5 N CA -0.305 52.793 53.050 0.081 0.000 0.882 5 N CB -0.287 38.261 38.487 0.102 0.000 1.250 5 N HN 0.001 nan 8.380 nan 0.000 0.507 6 c N 0.884 119.507 118.600 0.038 0.000 2.170 6 c HA 0.140 4.710 4.570 0.000 0.000 0.209 6 c C -0.593 173.500 174.090 0.006 0.000 3.001 6 c CA 0.031 56.364 56.329 0.007 0.000 1.733 6 c CB -0.401 42.106 42.510 -0.005 0.000 1.883 6 c HN 0.380 nan 8.230 nan 0.000 0.397 7 P HA 0.322 nan 4.420 nan 0.000 0.262 7 P C 0.424 177.726 177.300 0.003 0.000 1.304 7 P CA 0.324 63.425 63.100 0.002 0.000 0.859 7 P CB 0.229 31.928 31.700 -0.001 0.000 1.310 8 L N -3.225 118.000 121.223 0.004 0.000 3.838 8 L HA -0.241 4.099 4.340 0.000 0.000 0.053 8 L C 1.451 178.322 176.870 0.003 0.000 4.244 8 L CA 2.077 56.922 54.840 0.007 0.000 0.724 8 L CB -2.418 39.648 42.059 0.011 0.000 3.466 8 L HN 0.175 nan 8.230 nan 0.000 0.932 9 G N 0.000 108.802 108.800 0.003 0.000 5.446 9 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 9 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 9 G CA 0.000 45.101 45.100 0.001 0.000 0.502 9 G HN 0.000 nan 8.290 nan 0.000 0.925