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 2dpr_1_B DATA FIRST_RESID 1 DATA SEQUENCE GEXXYQXMLX NLRXAEVKKN A 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.936 174.900 0.061 0.000 0.946 1 G CA 0.000 45.119 45.100 0.031 0.000 0.502 12 L N 1.505 122.699 121.223 -0.049 0.000 2.056 12 L HA 0.048 4.389 4.340 0.001 0.000 0.207 12 L C 1.679 178.528 176.870 -0.036 0.000 1.078 12 L CA 0.976 55.791 54.840 -0.042 0.000 0.749 12 L CB -0.194 41.833 42.059 -0.052 0.000 0.901 12 L HN 0.141 nan 8.230 nan 0.000 0.433 16 E N 0.756 120.948 120.200 -0.014 0.000 2.107 16 E HA -0.022 4.329 4.350 0.001 0.000 0.191 16 E C 1.699 178.293 176.600 -0.010 0.000 0.982 16 E CA 1.840 58.233 56.400 -0.012 0.000 0.809 16 E CB -0.150 29.542 29.700 -0.014 0.000 0.756 16 E HN 0.318 nan 8.360 nan 0.000 0.459 17 V N 1.286 121.193 119.914 -0.011 0.000 2.295 17 V HA -0.286 3.835 4.120 0.001 0.000 0.246 17 V C 2.201 178.290 176.094 -0.008 0.000 1.049 17 V CA 2.211 64.506 62.300 -0.009 0.000 1.024 17 V CB -0.449 31.368 31.823 -0.010 0.000 0.648 17 V HN 0.281 nan 8.190 nan 0.000 0.447 18 K N 0.038 120.433 120.400 -0.008 0.000 2.057 18 K HA -0.207 4.113 4.320 0.001 0.000 0.207 18 K C 2.276 178.872 176.600 -0.006 0.000 1.049 18 K CA 1.286 57.569 56.287 -0.007 0.000 0.931 18 K CB -0.289 32.207 32.500 -0.007 0.000 0.714 18 K HN 0.357 nan 8.250 nan 0.000 0.440 19 K N 1.477 121.874 120.400 -0.006 0.000 2.020 19 K HA -0.171 4.149 4.320 0.001 0.000 0.212 19 K C 1.412 178.009 176.600 -0.005 0.000 1.050 19 K CA 1.593 57.876 56.287 -0.005 0.000 0.929 19 K CB -0.111 32.386 32.500 -0.006 0.000 0.714 19 K HN 0.065 nan 8.250 nan 0.000 0.443 20 N N 0.686 119.383 118.700 -0.005 0.000 2.571 20 N HA -0.018 4.723 4.740 0.001 0.000 0.189 20 N C 0.270 175.778 175.510 -0.004 0.000 1.154 20 N CA 0.570 53.617 53.050 -0.004 0.000 0.907 20 N CB 0.027 38.511 38.487 -0.005 0.000 0.977 20 N HN 0.261 nan 8.380 nan 0.000 0.449 21 A N 0.000 122.817 122.820 -0.004 0.000 2.254 21 A HA 0.000 4.321 4.320 0.001 0.000 0.244 21 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 21 A CB 0.000 18.997 19.000 -0.004 0.000 0.831 21 A HN 0.000 nan 8.150 nan 0.000 0.486