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_E 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 0.000 175.478 175.800 -0.537 0.000 0.967 1 F CA 0.000 57.774 58.000 -0.377 0.000 1.383 1 F CB 0.000 38.864 39.000 -0.227 0.000 1.145 2 V N 1.491 121.033 119.914 -0.619 0.000 2.577 2 V HA 0.685 4.805 4.120 -0.001 0.000 0.294 2 V C -1.804 173.919 176.094 -0.619 0.000 1.052 2 V CA -0.602 61.408 62.300 -0.483 0.000 0.891 2 V CB 1.410 33.109 31.823 -0.207 0.000 1.017 2 V HN 0.483 nan 8.190 nan 0.000 0.436 3 F N 6.383 126.379 119.950 0.077 0.000 2.334 3 F HA 0.582 5.108 4.527 -0.000 0.000 0.343 3 F C 0.036 175.855 175.800 0.031 0.000 1.136 3 F CA -0.851 57.179 58.000 0.050 0.000 1.237 3 F CB 1.119 40.136 39.000 0.029 0.000 1.525 3 F HN 0.586 nan 8.300 nan 0.000 0.528 4 L N 2.471 123.762 121.223 0.113 0.000 2.483 4 L HA 0.261 4.600 4.340 -0.001 0.000 0.275 4 L C 0.238 177.194 176.870 0.143 0.000 1.220 4 L CA 0.785 55.687 54.840 0.104 0.000 0.833 4 L CB 0.468 42.561 42.059 0.056 0.000 1.102 4 L HN 0.572 nan 8.230 nan 0.000 0.490 5 E N 5.774 126.034 120.200 0.100 0.000 2.656 5 E HA 0.108 4.458 4.350 -0.001 0.000 0.395 5 E C -1.255 175.376 176.600 0.052 0.000 1.028 5 E CA -0.239 56.212 56.400 0.085 0.000 0.728 5 E CB 0.550 30.309 29.700 0.098 0.000 1.577 5 E HN 0.731 nan 8.360 nan 0.000 0.384 6 I N 0.000 120.596 120.570 0.044 0.000 2.984 6 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 6 I CA 0.000 61.318 61.300 0.031 0.000 1.566 6 I CB 0.000 38.017 38.000 0.028 0.000 1.214 6 I HN 0.000 nan 8.210 nan 0.000 0.494