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_H 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 0.000 176.306 176.300 0.009 0.000 2.045 306 D CA 0.000 54.005 54.000 0.007 0.000 0.868 306 D CB 0.000 40.805 40.800 0.008 0.000 0.688 307 E N 0.119 120.326 120.200 0.011 0.000 2.385 307 E HA 0.356 4.706 4.350 0.000 0.000 0.254 307 E C -0.619 175.993 176.600 0.020 0.000 1.228 307 E CA -0.654 55.754 56.400 0.014 0.000 0.956 307 E CB 0.512 30.220 29.700 0.014 0.000 1.116 307 E HN 0.306 nan 8.360 nan 0.000 0.507 308 D N 0.896 121.311 120.400 0.025 0.000 2.255 308 D HA 0.116 4.756 4.640 0.000 0.000 0.249 308 D C -0.471 175.864 176.300 0.059 0.000 1.078 308 D CA -0.479 53.544 54.000 0.038 0.000 0.896 308 D CB 0.769 41.588 40.800 0.032 0.000 1.194 308 D HN 0.095 nan 8.370 nan 0.000 0.429 309 L N 3.101 124.375 121.223 0.085 0.000 2.559 309 L HA 0.031 4.371 4.340 0.000 0.000 0.274 309 L C -0.509 176.447 176.870 0.144 0.000 1.205 309 L CA -0.211 54.685 54.840 0.094 0.000 0.907 309 L CB -0.018 42.109 42.059 0.113 0.000 1.153 309 L HN 0.284 nan 8.230 nan 0.000 0.490 310 L N 6.257 127.520 121.223 0.066 0.000 2.500 310 L HA 0.194 4.534 4.340 0.000 0.000 0.272 310 L C -0.607 176.291 176.870 0.045 0.000 1.149 310 L CA 0.607 55.486 54.840 0.066 0.000 0.897 310 L CB -0.258 41.814 42.059 0.021 0.000 1.178 310 L HN 0.632 nan 8.230 nan 0.000 0.473 311 H N 4.885 123.955 119.070 -0.000 0.000 2.517 311 H HA 0.498 5.054 4.556 -0.000 0.000 0.317 311 H C 0.089 175.417 175.328 -0.000 0.000 1.080 311 H CA -0.232 55.816 56.048 -0.000 0.000 1.301 311 H CB 0.859 30.621 29.762 -0.000 0.000 1.425 311 H HN 0.623 nan 8.280 nan 0.000 0.471 312 I N 0.000 120.582 120.570 0.020 0.000 2.984 312 I HA 0.000 4.170 4.170 0.000 0.000 0.288 312 I CA 0.000 61.310 61.300 0.018 0.000 1.566 312 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 312 I HN 0.000 nan 8.210 nan 0.000 0.494