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 2zol_1_F DATA FIRST_RESID 2 DATA SEQUENCE SLSNGPHL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 3 L N 1.266 122.483 121.223 -0.009 0.000 2.357 3 L HA 0.817 5.157 4.340 0.000 0.000 0.273 3 L C -0.357 176.503 176.870 -0.016 0.000 1.080 3 L CA 0.247 55.080 54.840 -0.013 0.000 0.803 3 L CB 1.717 43.768 42.059 -0.014 0.000 1.174 3 L HN 0.819 nan 8.230 nan 0.000 0.443 4 S N 3.569 119.256 115.700 -0.020 0.000 2.498 4 S HA 0.466 4.936 4.470 0.000 0.000 0.324 4 S C -0.345 174.231 174.600 -0.041 0.000 1.071 4 S CA -0.601 57.582 58.200 -0.027 0.000 1.113 4 S CB 0.093 63.279 63.200 -0.023 0.000 0.976 4 S HN 0.783 nan 8.310 nan 0.000 0.462 5 N N 1.197 119.863 118.700 -0.056 0.000 2.453 5 N HA 0.293 5.033 4.740 0.000 0.000 0.253 5 N C 1.101 176.544 175.510 -0.111 0.000 1.252 5 N CA -0.307 52.696 53.050 -0.079 0.000 0.917 5 N CB 0.576 39.009 38.487 -0.091 0.000 1.117 5 N HN 0.618 nan 8.380 nan 0.000 0.442 6 G N 1.028 109.762 108.800 -0.111 0.000 3.199 6 G HA2 0.194 4.154 3.960 0.000 0.000 0.184 6 G HA3 0.194 4.154 3.960 0.000 0.000 0.184 6 G C -1.920 172.863 174.900 -0.194 0.000 1.974 6 G CA -0.047 44.984 45.100 -0.116 0.000 0.885 6 G HN 0.423 nan 8.290 nan 0.000 0.575 7 P HA 0.274 nan 4.420 nan 0.000 0.268 7 P C -0.664 176.549 177.300 -0.145 0.000 1.205 7 P CA 0.107 63.149 63.100 -0.096 0.000 0.771 7 P CB 0.412 32.102 31.700 -0.016 0.000 0.858 8 H N -0.195 118.875 119.070 -0.000 0.000 2.597 8 H HA 0.217 4.773 4.556 -0.000 0.000 0.370 8 H C 0.851 176.179 175.328 -0.000 0.000 1.281 8 H CA -0.437 55.611 56.048 -0.000 0.000 1.422 8 H CB -0.006 29.756 29.762 -0.000 0.000 1.524 8 H HN 0.252 nan 8.280 nan 0.000 0.607 9 L N 0.000 121.304 121.223 0.135 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.882 54.840 0.070 0.000 0.813 9 L CB 0.000 42.091 42.059 0.053 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502