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_A 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 0.000 174.921 174.900 0.035 0.000 0.946 1 G CA 0.000 45.124 45.100 0.041 0.000 0.502 12 L N 1.323 122.516 121.223 -0.049 0.000 2.083 12 L HA 0.012 4.353 4.340 0.001 0.000 0.209 12 L C 1.664 178.512 176.870 -0.037 0.000 1.083 12 L CA 1.047 55.862 54.840 -0.042 0.000 0.752 12 L CB -0.220 41.807 42.059 -0.053 0.000 0.899 12 L HN 0.146 nan 8.230 nan 0.000 0.433 16 E N 0.951 121.142 120.200 -0.014 0.000 2.106 16 E HA -0.047 4.304 4.350 0.001 0.000 0.192 16 E C 1.690 178.284 176.600 -0.010 0.000 0.984 16 E CA 1.975 58.368 56.400 -0.012 0.000 0.806 16 E CB -0.262 29.430 29.700 -0.014 0.000 0.750 16 E HN 0.334 nan 8.360 nan 0.000 0.458 17 V N 1.026 120.933 119.914 -0.012 0.000 2.287 17 V HA -0.303 3.818 4.120 0.001 0.000 0.248 17 V C 2.250 178.340 176.094 -0.008 0.000 1.053 17 V CA 2.325 64.619 62.300 -0.010 0.000 1.027 17 V CB -0.456 31.361 31.823 -0.011 0.000 0.646 17 V HN 0.272 nan 8.190 nan 0.000 0.447 18 K N -0.227 120.168 120.400 -0.008 0.000 2.057 18 K HA -0.180 4.141 4.320 0.001 0.000 0.207 18 K C 2.279 178.875 176.600 -0.006 0.000 1.049 18 K CA 1.420 57.703 56.287 -0.007 0.000 0.931 18 K CB -0.211 32.285 32.500 -0.007 0.000 0.714 18 K HN 0.398 nan 8.250 nan 0.000 0.440 19 K N 0.590 120.986 120.400 -0.006 0.000 2.057 19 K HA -0.079 4.242 4.320 0.001 0.000 0.207 19 K C 1.731 178.329 176.600 -0.005 0.000 1.049 19 K CA 1.197 57.480 56.287 -0.005 0.000 0.931 19 K CB -0.040 32.457 32.500 -0.006 0.000 0.714 19 K HN 0.077 nan 8.250 nan 0.000 0.440 20 N N 0.487 119.184 118.700 -0.005 0.000 2.453 20 N HA -0.041 4.699 4.740 0.001 0.000 0.183 20 N C 0.364 175.871 175.510 -0.004 0.000 1.041 20 N CA 0.538 53.585 53.050 -0.005 0.000 0.900 20 N CB -0.042 38.442 38.487 -0.005 0.000 0.961 20 N HN 0.163 nan 8.380 nan 0.000 0.443 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