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 1lf8_1_G DATA FIRST_RESID 306 DATA SEQUENCE DEDLLHI 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 306 D HA 0.000 nan 4.640 nan 0.000 0.175 306 D C 0.000 176.292 176.300 -0.013 0.000 2.045 306 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 306 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 307 E N 1.275 121.466 120.200 -0.015 0.000 2.435 307 E HA 0.347 4.697 4.350 0.000 0.000 0.254 307 E C -0.597 175.986 176.600 -0.028 0.000 1.289 307 E CA -0.452 55.934 56.400 -0.022 0.000 0.983 307 E CB 0.487 30.173 29.700 -0.023 0.000 1.010 307 E HN 0.329 nan 8.360 nan 0.000 0.509 308 D N -0.335 120.039 120.400 -0.043 0.000 2.312 308 D HA 0.190 4.830 4.640 0.000 0.000 0.248 308 D C -0.705 175.556 176.300 -0.065 0.000 1.086 308 D CA -0.618 53.347 54.000 -0.058 0.000 0.948 308 D CB 0.695 41.442 40.800 -0.088 0.000 1.162 308 D HN 0.261 nan 8.370 nan 0.000 0.446 309 L N 2.050 123.238 121.223 -0.058 0.000 2.477 309 L HA 0.129 4.469 4.340 0.000 0.000 0.272 309 L C -0.571 176.255 176.870 -0.074 0.000 1.157 309 L CA 0.221 55.043 54.840 -0.030 0.000 0.889 309 L CB -0.260 41.812 42.059 0.020 0.000 1.158 309 L HN 0.322 nan 8.230 nan 0.000 0.473 310 L N 5.588 126.794 121.223 -0.027 0.000 2.483 310 L HA 0.057 4.397 4.340 0.000 0.000 0.277 310 L C 0.064 177.003 176.870 0.116 0.000 1.248 310 L CA 0.202 55.032 54.840 -0.018 0.000 0.825 310 L CB 0.038 42.106 42.059 0.015 0.000 1.096 310 L HN 0.645 nan 8.230 nan 0.000 0.512 311 H N 1.285 120.355 119.070 -0.000 0.000 2.589 311 H HA 0.421 4.977 4.556 -0.000 0.000 0.335 311 H C -0.274 175.054 175.328 -0.000 0.000 1.019 311 H CA -0.903 55.145 56.048 -0.000 0.000 1.213 311 H CB 1.696 31.458 29.762 -0.000 0.000 1.472 311 H HN 0.387 nan 8.280 nan 0.000 0.508 312 I N 0.000 120.625 120.570 0.092 0.000 2.984 312 I HA 0.000 4.170 4.170 0.000 0.000 0.288 312 I CA 0.000 61.324 61.300 0.039 0.000 1.566 312 I CB 0.000 38.010 38.000 0.016 0.000 1.214 312 I HN 0.000 nan 8.210 nan 0.000 0.494