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 1jpl_1_E DATA FIRST_RESID 305 DATA SEQUENCE SDEDLLHI 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 305 S HA 0.000 nan 4.470 nan 0.000 0.327 305 S C 0.000 174.603 174.600 0.005 0.000 1.055 305 S CA 0.000 58.203 58.200 0.004 0.000 1.107 305 S CB 0.000 63.202 63.200 0.003 0.000 0.593 306 D N 1.762 122.165 120.400 0.006 0.000 2.898 306 D HA 0.174 4.814 4.640 0.000 0.000 0.254 306 D C -0.643 175.663 176.300 0.010 0.000 1.107 306 D CA -0.303 53.701 54.000 0.007 0.000 0.729 306 D CB 1.005 41.809 40.800 0.007 0.000 1.734 306 D HN 0.574 nan 8.370 nan 0.000 0.452 307 E N 1.368 121.574 120.200 0.011 0.000 2.351 307 E HA 0.445 4.795 4.350 0.000 0.000 0.255 307 E C -0.553 176.061 176.600 0.023 0.000 1.188 307 E CA -0.752 55.658 56.400 0.016 0.000 0.940 307 E CB 1.055 30.764 29.700 0.015 0.000 1.094 307 E HN 0.274 nan 8.360 nan 0.000 0.474 308 D N 0.540 120.961 120.400 0.035 0.000 2.329 308 D HA 0.111 4.751 4.640 0.000 0.000 0.246 308 D C 0.053 176.392 176.300 0.065 0.000 1.111 308 D CA -0.518 53.517 54.000 0.058 0.000 0.941 308 D CB 1.039 41.883 40.800 0.074 0.000 1.169 308 D HN 0.225 nan 8.370 nan 0.000 0.441 309 L N 1.597 122.864 121.223 0.073 0.000 2.525 309 L HA -0.047 4.293 4.340 0.000 0.000 0.278 309 L C -0.114 176.766 176.870 0.017 0.000 1.218 309 L CA -0.056 54.776 54.840 -0.013 0.000 0.878 309 L CB 0.106 42.089 42.059 -0.128 0.000 1.127 309 L HN 0.297 nan 8.230 nan 0.000 0.492 310 L N 6.089 127.292 121.223 -0.034 0.000 2.451 310 L HA 0.175 4.515 4.340 0.000 0.000 0.272 310 L C -0.318 176.536 176.870 -0.028 0.000 1.258 310 L CA 0.215 55.058 54.840 0.005 0.000 1.132 310 L CB -1.061 40.994 42.059 -0.007 0.000 1.361 310 L HN 0.581 nan 8.230 nan 0.000 0.438 311 H N 3.907 122.977 119.070 -0.000 0.000 3.138 311 H HA 0.212 4.768 4.556 -0.000 0.000 0.275 311 H C 0.329 175.657 175.328 -0.000 0.000 0.997 311 H CA 0.478 56.526 56.048 -0.000 0.000 1.460 311 H CB -0.061 29.701 29.762 -0.000 0.000 1.524 311 H HN 0.635 nan 8.280 nan 0.000 0.532 312 I N 0.000 120.601 120.570 0.052 0.000 2.984 312 I HA 0.000 4.170 4.170 0.000 0.000 0.288 312 I CA 0.000 61.321 61.300 0.036 0.000 1.566 312 I CB 0.000 38.003 38.000 0.006 0.000 1.214 312 I HN 0.000 nan 8.210 nan 0.000 0.494