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 2mip_1_F DATA FIRST_RESID 1 DATA SEQUENCE FVFLEI 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 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.687 175.800 -0.189 0.000 0.967 1 F CA 0.000 57.931 58.000 -0.115 0.000 1.383 1 F CB 0.000 39.055 39.000 0.091 0.000 1.145 2 V N 3.610 123.411 119.914 -0.189 0.000 2.409 2 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 2 V C -0.646 175.222 176.094 -0.376 0.000 1.020 2 V CA -0.611 61.591 62.300 -0.163 0.000 0.848 2 V CB 1.678 33.446 31.823 -0.091 0.000 0.990 2 V HN 0.360 nan 8.190 nan 0.000 0.430 3 F N 4.686 124.686 119.950 0.083 0.000 2.622 3 F HA 0.476 5.002 4.527 -0.000 0.000 0.338 3 F C -0.168 175.651 175.800 0.032 0.000 1.334 3 F CA -0.639 57.394 58.000 0.055 0.000 1.179 3 F CB 1.042 40.063 39.000 0.036 0.000 1.471 3 F HN 0.402 nan 8.300 nan 0.000 0.576 4 L N 2.621 123.923 121.223 0.131 0.000 2.490 4 L HA 0.270 4.609 4.340 -0.000 0.000 0.274 4 L C 0.367 177.317 176.870 0.133 0.000 1.201 4 L CA 0.813 55.716 54.840 0.105 0.000 0.869 4 L CB 0.562 42.653 42.059 0.052 0.000 1.123 4 L HN 0.492 nan 8.230 nan 0.000 0.484 5 E N 6.970 127.239 120.200 0.115 0.000 2.914 5 E HA 0.186 4.535 4.350 -0.000 0.000 0.246 5 E C -0.126 176.511 176.600 0.062 0.000 1.146 5 E CA -0.636 55.827 56.400 0.105 0.000 0.803 5 E CB 0.345 30.120 29.700 0.126 0.000 1.409 5 E HN 0.733 nan 8.360 nan 0.000 0.392 6 I N 0.000 120.600 120.570 0.050 0.000 2.984 6 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 6 I CA 0.000 61.321 61.300 0.035 0.000 1.566 6 I CB 0.000 38.016 38.000 0.027 0.000 1.214 6 I HN 0.000 nan 8.210 nan 0.000 0.494