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 1jui_1_P DATA FIRST_RESID 1 DATA SEQUENCE MYWYPYASGS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.424 176.300 0.207 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.643 32.600 0.071 0.000 1.302 2 Y N 1.857 122.124 120.300 -0.055 0.000 2.201 2 Y HA 0.186 4.736 4.550 -0.000 0.000 0.292 2 Y C 0.145 176.206 175.900 0.268 0.000 1.119 2 Y CA 1.303 59.406 58.100 0.005 0.000 1.127 2 Y CB 0.556 38.863 38.460 -0.255 0.000 1.019 2 Y HN 0.452 nan 8.280 nan 0.000 0.514 3 W N -1.150 120.328 121.300 0.297 0.000 3.002 3 W HA 0.422 5.082 4.660 0.000 0.000 0.346 3 W C -2.161 174.705 176.519 0.578 0.000 1.158 3 W CA -1.597 55.955 57.345 0.345 0.000 1.150 3 W CB -0.400 29.056 29.460 -0.007 0.000 1.446 3 W HN 0.079 nan 8.180 nan 0.000 0.564 4 Y N -1.870 118.651 120.300 0.368 0.000 2.409 4 Y HA 0.505 5.055 4.550 0.000 0.000 0.321 4 Y C -2.848 173.184 175.900 0.221 0.000 1.209 4 Y CA -2.418 55.824 58.100 0.237 0.000 1.086 4 Y CB 0.688 39.198 38.460 0.083 0.000 1.320 4 Y HN 0.022 nan 8.280 nan 0.000 0.440 5 P HA -0.059 nan 4.420 nan 0.000 0.269 5 P C -0.719 176.697 177.300 0.193 0.000 1.211 5 P CA 0.334 63.560 63.100 0.211 0.000 0.781 5 P CB 0.209 32.039 31.700 0.217 0.000 0.877 6 Y N -0.281 120.037 120.300 0.029 0.000 2.582 6 Y HA -0.171 4.379 4.550 0.000 0.000 0.362 6 Y C 0.983 176.894 175.900 0.018 0.000 1.361 6 Y CA 0.587 58.694 58.100 0.011 0.000 1.298 6 Y CB -0.671 37.802 38.460 0.021 0.000 1.496 6 Y HN 0.458 nan 8.280 nan 0.000 0.344 7 A N 2.009 124.772 122.820 -0.095 0.000 3.141 7 A HA 0.620 4.940 4.320 -0.000 0.000 0.187 7 A C 0.592 178.123 177.584 -0.088 0.000 1.089 7 A CA 0.079 52.072 52.037 -0.074 0.000 1.284 7 A CB 0.085 18.887 19.000 -0.331 0.000 1.762 7 A HN 0.537 nan 8.150 nan 0.000 0.626 8 S N 0.367 115.965 115.700 -0.169 0.000 4.662 8 S HA -0.002 4.468 4.470 -0.000 0.000 0.519 8 S C 0.558 175.166 174.600 0.013 0.000 0.794 8 S CA 0.441 58.603 58.200 -0.062 0.000 1.208 8 S CB -0.943 62.165 63.200 -0.154 0.000 2.250 8 S HN 1.556 nan 8.310 nan 0.000 0.327 9 G N 3.990 112.840 108.800 0.083 0.000 2.378 9 G HA2 0.447 4.407 3.960 -0.000 0.000 0.255 9 G HA3 0.447 4.407 3.960 -0.000 0.000 0.255 9 G C 0.251 175.172 174.900 0.036 0.000 1.270 9 G CA 0.375 45.510 45.100 0.058 0.000 0.876 9 G HN 1.266 nan 8.290 nan 0.000 0.521 10 S N 0.000 115.711 115.700 0.018 0.000 2.498 10 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 10 S CA 0.000 58.205 58.200 0.009 0.000 1.107 10 S CB 0.000 63.208 63.200 0.014 0.000 0.593 10 S HN 0.000 nan 8.310 nan 0.000 0.517