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 2ziq_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 0.000 176.231 176.300 -0.116 0.000 2.045 55 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 55 D CB 0.000 40.757 40.800 -0.072 0.000 0.688 56 F N 2.446 122.396 119.950 -0.000 0.000 2.411 56 F HA 0.351 4.878 4.527 -0.000 0.000 0.350 56 F C 0.988 176.788 175.800 -0.000 0.000 1.114 56 F CA -0.558 57.441 58.000 -0.000 0.000 1.135 56 F CB 1.157 40.157 39.000 -0.000 0.000 1.120 56 F HN -0.182 nan 8.300 nan 0.000 0.495 57 E N 2.510 122.779 120.200 0.115 0.000 2.452 57 E HA 0.184 4.533 4.350 -0.003 0.000 0.261 57 E C 0.147 176.816 176.600 0.115 0.000 0.987 57 E CA -0.120 56.330 56.400 0.082 0.000 0.926 57 E CB 0.577 30.304 29.700 0.046 0.000 0.934 57 E HN 0.726 nan 8.360 nan 0.000 0.452 58 E N 4.499 124.744 120.200 0.075 0.000 2.413 58 E HA 0.162 4.511 4.350 -0.003 0.000 0.263 58 E C 0.308 176.939 176.600 0.051 0.000 1.015 58 E CA 0.400 56.836 56.400 0.060 0.000 0.916 58 E CB -0.014 29.709 29.700 0.039 0.000 0.947 58 E HN 0.523 nan 8.360 nan 0.000 0.440 59 I N -1.076 119.518 120.570 0.040 0.000 2.797 59 I HA 0.654 4.822 4.170 -0.003 0.000 0.310 59 I C -2.113 174.016 176.117 0.020 0.000 0.990 59 I CA -2.393 58.925 61.300 0.031 0.000 1.228 59 I CB 1.033 39.047 38.000 0.023 0.000 1.406 59 I HN 0.258 nan 8.210 nan 0.000 0.534 60 P HA 0.124 nan 4.420 nan 0.000 0.264 60 P C 0.675 177.980 177.300 0.008 0.000 1.183 60 P CA 0.341 63.448 63.100 0.012 0.000 0.763 60 P CB 0.606 32.312 31.700 0.010 0.000 0.807 61 E N 2.318 122.522 120.200 0.007 0.000 2.209 61 E HA -0.190 4.159 4.350 -0.003 0.000 0.196 61 E C 0.925 177.526 176.600 0.002 0.000 0.993 61 E CA 1.197 57.600 56.400 0.004 0.000 0.819 61 E CB -0.592 29.110 29.700 0.004 0.000 0.745 61 E HN 0.751 nan 8.360 nan 0.000 0.477 64 L N 0.000 121.220 121.223 -0.005 0.000 2.949 64 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 64 L CA 0.000 54.836 54.840 -0.007 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