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 1nm6_1_B DATA FIRST_RESID 355 DATA SEQUENCE DFEEIPEEXL A 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 355 D HA 0.000 nan 4.640 nan 0.000 0.175 355 D C 0.000 176.191 176.300 -0.181 0.000 2.045 355 D CA 0.000 53.940 54.000 -0.101 0.000 0.868 355 D CB 0.000 40.711 40.800 -0.148 0.000 0.688 356 F N 1.802 121.752 119.950 -0.000 0.000 2.420 356 F HA 0.317 4.844 4.527 -0.000 0.000 0.352 356 F C 1.296 177.096 175.800 -0.000 0.000 1.108 356 F CA -0.615 57.385 58.000 -0.000 0.000 1.162 356 F CB 1.165 40.165 39.000 -0.000 0.000 1.118 356 F HN -0.041 nan 8.300 nan 0.000 0.510 357 E N 3.159 123.454 120.200 0.159 0.000 2.413 357 E HA -0.009 4.347 4.350 0.010 0.000 0.263 357 E C -0.416 176.248 176.600 0.107 0.000 1.015 357 E CA -0.344 56.114 56.400 0.097 0.000 0.916 357 E CB 0.523 30.262 29.700 0.066 0.000 0.947 357 E HN 0.576 nan 8.360 nan 0.000 0.440 358 E N 3.445 123.686 120.200 0.069 0.000 2.415 358 E HA 0.069 4.425 4.350 0.010 0.000 0.263 358 E C 0.121 176.745 176.600 0.040 0.000 0.995 358 E CA 0.023 56.453 56.400 0.051 0.000 0.915 358 E CB 0.423 30.144 29.700 0.034 0.000 0.951 358 E HN 0.388 nan 8.360 nan 0.000 0.449 359 I N 0.199 120.787 120.570 0.029 0.000 2.488 359 I HA 0.443 4.619 4.170 0.010 0.000 0.299 359 I C -1.981 174.144 176.117 0.012 0.000 0.984 359 I CA -2.658 58.654 61.300 0.020 0.000 1.250 359 I CB 0.695 38.700 38.000 0.009 0.000 1.389 359 I HN 0.294 nan 8.210 nan 0.000 0.488 360 P HA 0.013 nan 4.420 nan 0.000 0.265 360 P C 0.095 177.397 177.300 0.003 0.000 1.187 360 P CA 0.157 63.261 63.100 0.007 0.000 0.766 360 P CB 0.706 32.410 31.700 0.006 0.000 0.820 361 E N 0.454 120.655 120.200 0.002 0.000 2.160 361 E HA -0.155 4.201 4.350 0.010 0.000 0.195 361 E C 0.989 177.588 176.600 -0.002 0.000 0.991 361 E CA 0.742 57.142 56.400 0.000 0.000 0.810 361 E CB 0.076 29.776 29.700 0.001 0.000 0.742 361 E HN 0.633 nan 8.360 nan 0.000 0.466 365 A N 0.000 122.816 122.820 -0.007 0.000 0.000 365 A HA 0.000 4.326 4.320 0.010 0.000 0.000 365 A CA 0.000 52.033 52.037 -0.006 0.000 0.000 365 A CB 0.000 18.997 19.000 -0.004 0.000 0.000 365 A HN 0.000 nan 8.150 nan 0.000 0.000