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 1xm1_1_H DATA FIRST_RESID 55 DATA SEQUENCE DFEEIPEEXL 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 0.000 176.174 176.300 -0.211 0.000 2.045 55 D CA 0.000 53.931 54.000 -0.115 0.000 0.868 55 D CB 0.000 40.698 40.800 -0.170 0.000 0.688 56 F N 2.804 122.754 119.950 -0.000 0.000 2.424 56 F HA 0.318 4.845 4.527 -0.000 0.000 0.356 56 F C 0.903 176.703 175.800 -0.000 0.000 1.110 56 F CA -0.371 57.630 58.000 -0.000 0.000 1.161 56 F CB 0.989 39.989 39.000 -0.000 0.000 1.115 56 F HN -0.142 nan 8.300 nan 0.000 0.507 57 E N 3.692 123.976 120.200 0.140 0.000 2.437 57 E HA -0.039 4.311 4.350 0.000 0.000 0.263 57 E C -0.115 176.548 176.600 0.105 0.000 1.030 57 E CA -0.681 55.774 56.400 0.091 0.000 0.934 57 E CB 0.583 30.316 29.700 0.056 0.000 0.943 57 E HN 0.518 nan 8.360 nan 0.000 0.444 58 E N 5.561 125.800 120.200 0.066 0.000 2.292 58 E HA 0.028 4.378 4.350 0.000 0.000 0.265 58 E C 0.279 176.903 176.600 0.041 0.000 1.093 58 E CA -0.091 56.340 56.400 0.051 0.000 0.922 58 E CB -0.201 29.520 29.700 0.034 0.000 1.001 58 E HN 0.451 nan 8.360 nan 0.000 0.444 59 I N 0.491 121.083 120.570 0.037 0.000 2.764 59 I HA 0.360 4.530 4.170 0.000 0.000 0.294 59 I C -1.783 174.344 176.117 0.016 0.000 1.045 59 I CA -2.328 58.988 61.300 0.026 0.000 1.340 59 I CB 0.164 38.174 38.000 0.017 0.000 1.436 59 I HN 0.247 nan 8.210 nan 0.000 0.567 60 P HA 0.060 nan 4.420 nan 0.000 0.268 60 P C 0.105 177.408 177.300 0.005 0.000 1.204 60 P CA 0.005 63.110 63.100 0.008 0.000 0.768 60 P CB 0.865 32.570 31.700 0.008 0.000 0.842 61 E N 1.311 121.513 120.200 0.004 0.000 2.273 61 E HA -0.160 4.190 4.350 0.000 0.000 0.198 61 E C 0.416 177.016 176.600 -0.000 0.000 1.002 61 E CA 0.901 57.302 56.400 0.002 0.000 0.828 61 E CB 0.256 29.957 29.700 0.002 0.000 0.747 61 E HN 0.639 nan 8.360 nan 0.000 0.491 64 L N 0.000 121.218 121.223 -0.008 0.000 2.949 64 L HA 0.000 4.340 4.340 0.000 0.000 0.249 64 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 64 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502