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 1fpr_1_B DATA FIRST_RESID 1464 DATA SEQUENCE EDTLTXADLD 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 1464 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 1464 E C 0.000 176.600 176.600 -0.000 0.000 1.382 1464 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 1464 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 1465 D N 3.149 123.549 120.400 -0.000 0.000 2.482 1465 D HA -0.035 4.605 4.640 -0.000 0.000 0.244 1465 D C 0.549 176.849 176.300 -0.000 0.000 1.242 1465 D CA 0.421 54.421 54.000 -0.000 0.000 1.097 1465 D CB 0.426 41.226 40.800 -0.000 0.000 1.109 1465 D HN 0.404 8.774 8.370 -0.000 0.000 0.510 1466 T N 0.653 115.207 114.554 -0.000 0.000 2.689 1466 T HA 0.386 4.736 4.350 -0.000 0.000 0.308 1466 T C 0.001 174.701 174.700 -0.000 0.000 1.021 1466 T CA -0.197 61.903 62.100 -0.000 0.000 0.973 1466 T CB 0.838 69.706 68.868 -0.000 0.000 1.113 1466 T HN 0.196 8.436 8.240 -0.000 0.000 0.522 1467 L N -0.912 120.311 121.223 -0.000 0.000 2.977 1467 L HA 0.558 4.898 4.340 -0.000 0.000 0.310 1467 L C -0.597 176.273 176.870 -0.000 0.000 0.832 1467 L CA -0.314 54.526 54.840 -0.000 0.000 1.090 1467 L CB 0.883 42.942 42.059 -0.000 0.000 1.684 1467 L HN 1.076 9.306 8.230 -0.000 0.000 0.348 1471 D N -1.169 119.231 120.400 -0.000 0.000 2.983 1471 D HA 0.579 5.219 4.640 -0.000 0.000 0.269 1471 D C -1.084 175.216 176.300 -0.000 0.000 1.121 1471 D CA 0.259 54.259 54.000 -0.000 0.000 0.724 1471 D CB -0.194 40.606 40.800 -0.000 0.000 1.381 1471 D HN 1.653 10.023 8.370 -0.000 0.000 0.442 1472 L N -1.031 120.192 121.223 -0.000 0.000 3.048 1472 L HA 0.970 5.310 4.340 -0.000 0.000 0.290 1472 L C -1.099 175.771 176.870 -0.000 0.000 0.967 1472 L CA -0.734 54.106 54.840 -0.000 0.000 1.033 1472 L CB 0.424 42.483 42.059 -0.000 0.000 1.616 1472 L HN 0.775 9.005 8.230 -0.000 0.000 0.357 1473 D N 0.000 120.400 120.400 -0.000 0.000 6.856 1473 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 1473 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 1473 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 1473 D HN 0.000 8.370 8.370 -0.000 0.000 0.683