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_E 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 0.000 174.597 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 3 L N 1.194 122.413 121.223 -0.007 0.000 2.357 3 L HA 0.831 5.171 4.340 -0.000 0.000 0.273 3 L C -0.387 176.475 176.870 -0.013 0.000 1.080 3 L CA 0.259 55.093 54.840 -0.011 0.000 0.803 3 L CB 1.739 43.791 42.059 -0.011 0.000 1.174 3 L HN 0.814 nan 8.230 nan 0.000 0.443 4 S N 3.300 118.990 115.700 -0.018 0.000 2.498 4 S HA 0.471 4.941 4.470 -0.000 0.000 0.324 4 S C -0.395 174.183 174.600 -0.038 0.000 1.071 4 S CA -0.615 57.571 58.200 -0.024 0.000 1.113 4 S CB 0.161 63.349 63.200 -0.021 0.000 0.976 4 S HN 0.792 nan 8.310 nan 0.000 0.462 5 N N 1.133 119.804 118.700 -0.049 0.000 2.453 5 N HA 0.312 5.052 4.740 -0.000 0.000 0.253 5 N C 1.117 176.561 175.510 -0.109 0.000 1.252 5 N CA -0.244 52.763 53.050 -0.073 0.000 0.917 5 N CB 0.546 38.985 38.487 -0.080 0.000 1.117 5 N HN 0.618 nan 8.380 nan 0.000 0.442 6 G N 0.915 109.647 108.800 -0.113 0.000 3.199 6 G HA2 0.196 4.156 3.960 -0.000 0.000 0.184 6 G HA3 0.196 4.156 3.960 -0.000 0.000 0.184 6 G C -1.898 172.872 174.900 -0.216 0.000 1.974 6 G CA -0.073 44.951 45.100 -0.126 0.000 0.885 6 G HN 0.423 nan 8.290 nan 0.000 0.575 7 P HA 0.238 nan 4.420 nan 0.000 0.266 7 P C -0.627 176.570 177.300 -0.172 0.000 1.195 7 P CA 0.236 63.258 63.100 -0.129 0.000 0.768 7 P CB 0.342 32.020 31.700 -0.037 0.000 0.838 8 H N -0.065 119.005 119.070 -0.000 0.000 2.597 8 H HA 0.217 4.773 4.556 -0.000 0.000 0.370 8 H C 0.864 176.192 175.328 -0.000 0.000 1.281 8 H CA -0.487 55.560 56.048 -0.000 0.000 1.422 8 H CB 0.061 29.823 29.762 -0.000 0.000 1.524 8 H HN 0.259 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 42.090 42.059 0.052 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502