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 2zhf_1_I 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 0.000 176.258 176.300 -0.070 0.000 2.045 55 D CA 0.000 54.000 54.000 -0.000 0.000 0.868 55 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 56 F N 2.444 122.394 119.950 -0.000 0.000 2.408 56 F HA 0.384 4.911 4.527 -0.000 0.000 0.344 56 F C 0.926 176.726 175.800 -0.000 0.000 1.112 56 F CA -0.649 57.351 58.000 -0.000 0.000 1.096 56 F CB 1.294 40.294 39.000 -0.000 0.000 1.129 56 F HN -0.190 nan 8.300 nan 0.000 0.486 57 E N 2.065 122.343 120.200 0.130 0.000 2.481 57 E HA 0.192 4.543 4.350 0.002 0.000 0.263 57 E C 0.076 176.746 176.600 0.117 0.000 0.992 57 E CA -0.015 56.440 56.400 0.092 0.000 0.938 57 E CB 0.610 30.343 29.700 0.055 0.000 0.933 57 E HN 0.747 nan 8.360 nan 0.000 0.453 58 E N 4.194 124.438 120.200 0.074 0.000 2.343 58 E HA 0.278 4.629 4.350 0.002 0.000 0.269 58 E C 0.240 176.866 176.600 0.043 0.000 1.047 58 E CA -0.177 56.257 56.400 0.057 0.000 0.874 58 E CB 0.428 30.151 29.700 0.038 0.000 1.033 58 E HN 0.506 nan 8.360 nan 0.000 0.409 59 I N -1.690 118.899 120.570 0.031 0.000 2.918 59 I HA 0.676 4.847 4.170 0.002 0.000 0.316 59 I C -2.200 173.926 176.117 0.015 0.000 1.001 59 I CA -2.343 58.971 61.300 0.023 0.000 1.142 59 I CB 1.160 39.169 38.000 0.015 0.000 1.356 59 I HN 0.238 nan 8.210 nan 0.000 0.524 60 P HA 0.096 nan 4.420 nan 0.000 0.260 60 P C 0.805 178.108 177.300 0.004 0.000 1.172 60 P CA 0.735 63.840 63.100 0.008 0.000 0.760 60 P CB 0.431 32.135 31.700 0.007 0.000 0.773 61 E N 3.277 123.479 120.200 0.004 0.000 2.136 61 E HA -0.264 4.087 4.350 0.002 0.000 0.202 61 E C 0.902 177.502 176.600 -0.001 0.000 1.019 61 E CA 1.876 58.277 56.400 0.002 0.000 0.819 61 E CB -1.091 28.611 29.700 0.002 0.000 0.739 61 E HN 0.822 nan 8.360 nan 0.000 0.458 64 L N 0.000 121.218 121.223 -0.009 0.000 2.949 64 L HA 0.000 4.341 4.340 0.002 0.000 0.249 64 L CA 0.000 54.834 54.840 -0.011 0.000 0.813 64 L CB 0.000 42.050 42.059 -0.014 0.000 0.961 64 L HN 0.000 nan 8.230 nan 0.000 0.502