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 2c90_1_I DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL Q 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 55 D HA 0.000 nan 4.640 nan 0.000 0.175 55 D C 0.000 176.239 176.300 -0.101 0.000 2.045 55 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 55 D CB 0.000 40.716 40.800 -0.139 0.000 0.688 56 F N 2.739 122.689 119.950 -0.000 0.000 2.404 56 F HA 0.342 4.869 4.527 -0.000 0.000 0.345 56 F C 1.088 176.888 175.800 -0.000 0.000 1.110 56 F CA -0.505 57.495 58.000 -0.000 0.000 1.130 56 F CB 0.973 39.973 39.000 -0.000 0.000 1.129 56 F HN -0.233 8.067 8.300 -0.000 0.000 0.500 57 E N 2.091 122.360 120.200 0.115 0.000 2.418 57 E HA 0.012 4.362 4.350 0.000 0.000 0.261 57 E C -0.663 175.996 176.600 0.098 0.000 1.070 57 E CA -0.403 56.042 56.400 0.076 0.000 0.931 57 E CB 0.556 30.279 29.700 0.038 0.000 0.954 57 E HN 0.585 8.945 8.360 -0.000 0.000 0.439 58 E N 3.198 123.436 120.200 0.063 0.000 2.257 58 E HA 0.111 4.461 4.350 0.000 0.000 0.278 58 E C -0.066 176.560 176.600 0.043 0.000 1.049 58 E CA -0.180 56.251 56.400 0.052 0.000 0.876 58 E CB 0.457 30.178 29.700 0.035 0.000 1.035 58 E HN 0.362 8.722 8.360 -0.000 0.000 0.419 59 I N 0.844 121.439 120.570 0.042 0.000 2.634 59 I HA 0.308 4.478 4.170 0.000 0.000 0.284 59 I C -2.038 174.091 176.117 0.020 0.000 1.124 59 I CA -2.247 59.071 61.300 0.031 0.000 1.417 59 I CB 0.132 38.148 38.000 0.027 0.000 1.396 59 I HN 0.239 8.449 8.210 -0.000 0.000 0.571 60 P HA -0.039 4.381 4.420 -0.000 0.000 0.264 60 P C 0.394 177.699 177.300 0.008 0.000 1.179 60 P CA 0.202 63.309 63.100 0.011 0.000 0.763 60 P CB 0.552 32.258 31.700 0.010 0.000 0.806 61 E N 2.968 123.172 120.200 0.007 0.000 2.267 61 E HA -0.203 4.147 4.350 0.000 0.000 0.197 61 E C 0.647 177.248 176.600 0.002 0.000 0.998 61 E CA 0.938 57.341 56.400 0.004 0.000 0.830 61 E CB -0.323 29.379 29.700 0.004 0.000 0.751 61 E HN 0.649 9.009 8.360 -0.000 0.000 0.491 65 Q N 0.000 119.798 119.800 -0.004 0.000 0.000 65 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 65 Q CA 0.000 nan 55.803 nan 0.000 0.000 65 Q CB 0.000 nan 28.738 nan 0.000 0.000 65 Q HN 0.000 8.270 8.270 -0.000 0.000 0.000