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 2zok_1_L DATA FIRST_RESID 2 DATA SEQUENCE SLWNGPHL 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 0.000 174.536 174.600 -0.107 0.000 1.055 2 S CA 0.000 58.141 58.200 -0.098 0.000 1.107 2 S CB 0.000 63.116 63.200 -0.140 0.000 0.593 3 L N -2.332 118.823 121.223 -0.113 0.000 2.354 3 L HA 0.933 5.273 4.340 0.000 0.000 0.264 3 L C -1.860 174.956 176.870 -0.091 0.000 1.008 3 L CA -1.034 53.773 54.840 -0.055 0.000 0.819 3 L CB 1.236 43.304 42.059 0.016 0.000 1.339 3 L HN 0.831 nan 8.230 nan 0.000 0.420 4 W N 1.610 122.908 121.300 -0.004 0.000 2.335 4 W HA 0.448 5.108 4.660 -0.000 0.000 0.306 4 W C 0.214 176.726 176.519 -0.012 0.000 1.216 4 W CA -0.082 57.260 57.345 -0.006 0.000 1.237 4 W CB 0.640 30.094 29.460 -0.010 0.000 1.243 4 W HN 0.479 nan 8.180 nan 0.000 0.493 5 N N 1.363 120.188 118.700 0.207 0.000 2.399 5 N HA 0.293 5.033 4.740 0.000 0.000 0.250 5 N C 0.648 176.206 175.510 0.081 0.000 1.272 5 N CA 0.280 53.399 53.050 0.116 0.000 0.928 5 N CB 0.901 39.439 38.487 0.086 0.000 1.158 5 N HN 0.590 nan 8.380 nan 0.000 0.463 6 G N 0.298 109.106 108.800 0.014 0.000 2.992 6 G HA2 0.241 4.201 3.960 0.000 0.000 0.201 6 G HA3 0.241 4.201 3.960 0.000 0.000 0.201 6 G C -1.943 172.865 174.900 -0.154 0.000 2.057 6 G CA -0.036 45.032 45.100 -0.053 0.000 0.800 6 G HN 0.444 nan 8.290 nan 0.000 0.700 7 P HA 0.220 nan 4.420 nan 0.000 0.266 7 P C -0.563 176.665 177.300 -0.120 0.000 1.195 7 P CA 0.309 63.320 63.100 -0.149 0.000 0.768 7 P CB 0.301 31.969 31.700 -0.054 0.000 0.838 8 H N 0.102 119.185 119.070 0.021 0.000 2.671 8 H HA 0.167 4.723 4.556 0.000 0.000 0.372 8 H C 0.861 176.199 175.328 0.017 0.000 1.227 8 H CA -0.740 55.322 56.048 0.022 0.000 1.426 8 H CB 0.247 30.021 29.762 0.019 0.000 1.480 8 H HN 0.266 nan 8.280 nan 0.000 0.611 9 L N 0.000 121.318 121.223 0.159 0.000 2.949 9 L HA 0.000 4.340 4.340 0.000 0.000 0.249 9 L CA 0.000 54.890 54.840 0.084 0.000 0.813 9 L CB 0.000 42.093 42.059 0.057 0.000 0.961 9 L HN 0.000 nan 8.230 nan 0.000 0.502