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 2zi2_1_I DATA FIRST_RESID 54 DATA SEQUENCE GDFEEIPEE 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 54 G HA2 0.000 nan 3.960 nan 0.000 0.244 54 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 54 G C 0.000 174.984 174.900 0.140 0.000 0.946 54 G CA 0.000 45.207 45.100 0.178 0.000 0.502 55 D N 0.454 120.940 120.400 0.144 0.000 2.349 55 D HA 0.523 5.161 4.640 -0.004 0.000 0.215 55 D C 0.441 176.626 176.300 -0.192 0.000 1.016 55 D CA -0.132 53.826 54.000 -0.070 0.000 0.870 55 D CB -0.128 40.566 40.800 -0.178 0.000 0.917 55 D HN 0.228 nan 8.370 nan 0.000 0.524 56 F N 0.966 120.916 119.950 -0.000 0.000 2.438 56 F HA 0.290 4.817 4.527 -0.000 0.000 0.356 56 F C 0.818 176.618 175.800 -0.000 0.000 1.099 56 F CA -1.002 56.998 58.000 -0.000 0.000 1.185 56 F CB 1.281 40.281 39.000 -0.000 0.000 1.115 56 F HN 0.030 nan 8.300 nan 0.000 0.526 57 E N 2.623 122.892 120.200 0.115 0.000 2.415 57 E HA 0.219 4.567 4.350 -0.004 0.000 0.263 57 E C 0.238 176.902 176.600 0.107 0.000 0.995 57 E CA -0.219 56.229 56.400 0.080 0.000 0.915 57 E CB 0.588 30.313 29.700 0.041 0.000 0.951 57 E HN 0.749 nan 8.360 nan 0.000 0.449 58 E N 4.034 124.279 120.200 0.074 0.000 2.408 58 E HA 0.239 4.586 4.350 -0.004 0.000 0.259 58 E C 0.276 176.906 176.600 0.049 0.000 1.110 58 E CA 0.326 56.763 56.400 0.061 0.000 0.929 58 E CB 0.166 29.890 29.700 0.041 0.000 0.971 58 E HN 0.555 nan 8.360 nan 0.000 0.438 59 I N -2.033 118.560 120.570 0.037 0.000 2.924 59 I HA 0.676 4.844 4.170 -0.004 0.000 0.316 59 I C -2.114 174.015 176.117 0.019 0.000 1.014 59 I CA -2.527 58.790 61.300 0.030 0.000 1.106 59 I CB 1.199 39.214 38.000 0.024 0.000 1.311 59 I HN 0.250 nan 8.210 nan 0.000 0.502 60 P HA -0.039 nan 4.420 nan 0.000 0.260 60 P C 0.537 177.842 177.300 0.008 0.000 1.172 60 P CA 0.196 63.303 63.100 0.011 0.000 0.760 60 P CB 0.479 32.185 31.700 0.010 0.000 0.773 61 E N 3.582 123.786 120.200 0.007 0.000 2.187 61 E HA -0.246 4.102 4.350 -0.004 0.000 0.199 61 E C 0.509 177.111 176.600 0.002 0.000 1.004 61 E CA 0.851 57.253 56.400 0.004 0.000 0.813 61 E CB -0.042 29.660 29.700 0.004 0.000 0.736 61 E HN 0.715 nan 8.360 nan 0.000 0.468 62 E N 0.000 120.202 120.200 0.003 0.000 2.725 62 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 62 E CA 0.000 56.401 56.400 0.002 0.000 0.976 62 E CB 0.000 29.701 29.700 0.002 0.000 0.812 62 E HN 0.000 nan 8.360 nan 0.000 0.440