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 1fph_1_F DATA FIRST_RESID 7 DATA SEQUENCE DFLAEGGGVR 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.381 176.300 0.135 0.000 2.045 7 D CA 0.000 54.059 54.000 0.098 0.000 0.868 7 D CB 0.000 40.836 40.800 0.060 0.000 0.688 8 F N 2.500 122.450 119.950 -0.000 0.000 2.075 8 F HA 0.016 4.543 4.527 -0.000 0.000 0.297 8 F C 1.517 177.317 175.800 -0.000 0.000 1.113 8 F CA 1.400 59.400 58.000 -0.000 0.000 1.218 8 F CB -0.012 38.987 39.000 -0.000 0.000 0.984 8 F HN 0.419 nan 8.300 nan 0.000 0.472 9 L N -0.284 121.039 121.223 0.166 0.000 2.046 9 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 9 L C 2.731 179.585 176.870 -0.027 0.000 1.077 9 L CA 1.234 56.100 54.840 0.044 0.000 0.747 9 L CB -1.085 41.032 42.059 0.097 0.000 0.896 9 L HN 0.258 nan 8.230 nan 0.000 0.432 10 A N -0.748 122.073 122.820 0.002 0.000 1.902 10 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 10 A C 2.046 179.602 177.584 -0.047 0.000 1.181 10 A CA 1.308 53.337 52.037 -0.014 0.000 0.623 10 A CB -0.302 18.701 19.000 0.006 0.000 0.818 10 A HN 0.295 nan 8.150 nan 0.000 0.443 11 E N -0.867 119.291 120.200 -0.069 0.000 2.512 11 E HA 0.147 4.497 4.350 -0.000 0.000 0.195 11 E C 1.062 177.575 176.600 -0.144 0.000 1.083 11 E CA 0.637 56.983 56.400 -0.090 0.000 0.873 11 E CB -0.377 29.275 29.700 -0.080 0.000 0.897 11 E HN 0.801 nan 8.360 nan 0.000 0.514 12 G N 0.706 109.406 108.800 -0.166 0.000 2.132 12 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.228 12 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.228 12 G C 0.593 175.320 174.900 -0.288 0.000 1.000 12 G CA 0.021 45.018 45.100 -0.172 0.000 0.693 12 G HN 0.483 nan 8.290 nan 0.000 0.515 13 G N -0.739 107.732 108.800 -0.548 0.000 2.572 13 G HA2 0.718 4.678 3.960 -0.000 0.000 0.261 13 G HA3 0.718 4.678 3.960 -0.000 0.000 0.261 13 G C 0.362 174.873 174.900 -0.647 0.000 1.197 13 G CA 0.034 44.512 45.100 -1.037 0.000 0.870 13 G HN 1.514 nan 8.290 nan 0.000 0.548 14 G N -0.746 107.869 108.800 -0.308 0.000 2.684 14 G HA2 0.604 4.564 3.960 -0.000 0.000 0.289 14 G HA3 0.604 4.564 3.960 -0.000 0.000 0.289 14 G C -0.471 174.583 174.900 0.257 0.000 1.416 14 G CA -0.033 45.121 45.100 0.089 0.000 1.235 14 G HN 1.417 nan 8.290 nan 0.000 0.576 15 V N 0.796 120.904 119.914 0.324 0.000 2.843 15 V HA 0.667 4.787 4.120 -0.000 0.000 0.305 15 V C 0.378 176.532 176.094 0.101 0.000 1.065 15 V CA -0.554 61.856 62.300 0.184 0.000 1.116 15 V CB 0.720 32.604 31.823 0.103 0.000 0.968 15 V HN 0.792 nan 8.190 nan 0.000 0.487 16 R N 0.000 120.542 120.500 0.070 0.000 2.786 16 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 16 R CA 0.000 56.127 56.100 0.045 0.000 0.921 16 R CB 0.000 30.325 30.300 0.042 0.000 0.687 16 R HN 0.000 nan 8.270 nan 0.000 0.535