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_E 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 0.000 176.290 176.300 -0.017 0.000 2.045 306 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 306 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 307 E N 0.026 120.214 120.200 -0.021 0.000 2.405 307 E HA 0.331 4.681 4.350 0.000 0.000 0.253 307 E C -0.483 176.093 176.600 -0.040 0.000 1.257 307 E CA -0.530 55.851 56.400 -0.030 0.000 0.960 307 E CB 0.493 30.173 29.700 -0.032 0.000 1.077 307 E HN 0.312 nan 8.360 nan 0.000 0.512 308 D N 0.586 120.949 120.400 -0.061 0.000 2.277 308 D HA 0.145 4.785 4.640 0.000 0.000 0.250 308 D C -0.401 175.826 176.300 -0.121 0.000 1.032 308 D CA -0.576 53.371 54.000 -0.087 0.000 0.947 308 D CB 1.168 41.900 40.800 -0.112 0.000 1.159 308 D HN 0.080 nan 8.370 nan 0.000 0.460 309 L N 2.124 123.268 121.223 -0.132 0.000 2.559 309 L HA 0.044 4.384 4.340 0.000 0.000 0.274 309 L C -0.303 176.410 176.870 -0.262 0.000 1.205 309 L CA 0.041 54.809 54.840 -0.120 0.000 0.907 309 L CB -0.033 42.017 42.059 -0.015 0.000 1.153 309 L HN 0.309 nan 8.230 nan 0.000 0.490 310 L N 6.195 127.349 121.223 -0.115 0.000 2.483 310 L HA 0.176 4.516 4.340 0.000 0.000 0.276 310 L C -0.451 176.441 176.870 0.038 0.000 1.213 310 L CA 0.682 55.471 54.840 -0.085 0.000 0.843 310 L CB 0.112 42.164 42.059 -0.011 0.000 1.107 310 L HN 0.685 nan 8.230 nan 0.000 0.487 311 H N 4.710 123.780 119.070 -0.000 0.000 2.609 311 H HA 0.447 5.003 4.556 -0.000 0.000 0.344 311 H C -0.382 174.946 175.328 -0.000 0.000 1.040 311 H CA -1.017 55.031 56.048 -0.000 0.000 1.216 311 H CB 1.347 31.109 29.762 -0.000 0.000 1.529 311 H HN 0.526 nan 8.280 nan 0.000 0.519 312 I N 0.000 120.639 120.570 0.115 0.000 2.984 312 I HA 0.000 4.170 4.170 0.000 0.000 0.288 312 I CA 0.000 61.333 61.300 0.055 0.000 1.566 312 I CB 0.000 38.020 38.000 0.033 0.000 1.214 312 I HN 0.000 nan 8.210 nan 0.000 0.494