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 1rzx_1_B DATA FIRST_RESID 2 DATA SEQUENCE VKESLV 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 2 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 2 V C 0.000 176.094 176.094 -0.000 0.000 1.182 2 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 2 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 3 K N 4.053 124.453 120.400 -0.000 0.000 2.253 3 K HA 0.633 4.953 4.320 -0.000 0.000 0.277 3 K C -0.197 176.403 176.600 -0.000 0.000 1.053 3 K CA -0.125 56.162 56.287 -0.000 0.000 0.892 3 K CB 0.892 33.392 32.500 -0.000 0.000 1.102 3 K HN 0.850 9.100 8.250 -0.000 0.000 0.469 4 E N 1.603 121.803 120.200 -0.000 0.000 2.336 4 E HA 0.447 4.797 4.350 -0.000 0.000 0.267 4 E C -1.251 175.349 176.600 -0.000 0.000 0.906 4 E CA -1.103 55.297 56.400 -0.000 0.000 0.781 4 E CB 1.824 31.524 29.700 -0.000 0.000 1.261 4 E HN 0.354 8.714 8.360 -0.000 0.000 0.436 5 S N 2.211 117.911 115.700 -0.000 0.000 2.561 5 S HA 0.350 4.820 4.470 -0.000 0.000 0.303 5 S C -0.933 173.667 174.600 -0.000 0.000 1.110 5 S CA -0.861 57.339 58.200 -0.000 0.000 1.034 5 S CB 0.816 64.016 63.200 -0.000 0.000 1.010 5 S HN 0.521 8.831 8.310 -0.000 0.000 0.482 6 L N 7.118 128.341 121.223 -0.000 0.000 2.380 6 L HA 0.726 5.066 4.340 -0.000 0.000 0.273 6 L C -0.261 176.609 176.870 -0.000 0.000 1.138 6 L CA 0.256 55.096 54.840 -0.000 0.000 0.832 6 L CB 1.135 43.194 42.059 -0.000 0.000 1.124 6 L HN 0.603 8.833 8.230 -0.000 0.000 0.454 7 V N 0.000 119.914 119.914 -0.000 0.000 2.409 7 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 7 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 7 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 7 V HN 0.000 8.190 8.190 -0.000 0.000 0.556