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 1t2v_1_F DATA FIRST_RESID 1 DATA SEQUENCE GAAYDIXQVF PFAK 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.999 174.900 0.165 0.000 0.946 1 G CA 0.000 45.177 45.100 0.129 0.000 0.502 2 A N 0.373 123.276 122.820 0.138 0.000 2.227 2 A HA 0.656 4.976 4.320 -0.000 0.000 0.279 2 A C 1.239 178.913 177.584 0.150 0.000 1.367 2 A CA 1.073 53.178 52.037 0.113 0.000 0.824 2 A CB -0.759 18.288 19.000 0.078 0.000 1.214 2 A HN 2.126 nan 8.150 nan 0.000 0.514 3 A N -0.275 122.596 122.820 0.084 0.000 2.473 3 A HA 0.499 4.819 4.320 -0.000 0.000 0.282 3 A C -0.389 177.260 177.584 0.110 0.000 1.163 3 A CA 0.169 52.228 52.037 0.037 0.000 0.827 3 A CB -1.335 17.673 19.000 0.013 0.000 1.098 3 A HN 1.328 nan 8.150 nan 0.000 0.515 4 Y N 0.379 120.679 120.300 -0.002 0.000 2.425 4 Y HA 0.593 5.143 4.550 -0.000 0.000 0.344 4 Y C -0.515 175.384 175.900 -0.002 0.000 0.969 4 Y CA -1.660 56.440 58.100 -0.001 0.000 1.052 4 Y CB 1.160 39.620 38.460 0.000 0.000 1.215 4 Y HN 0.506 nan 8.280 nan 0.000 0.451 5 D N 3.244 123.708 120.400 0.106 0.000 2.339 5 D HA 0.308 4.948 4.640 -0.000 0.000 0.245 5 D C -0.430 175.927 176.300 0.096 0.000 1.115 5 D CA 0.431 54.454 54.000 0.039 0.000 0.917 5 D CB 1.748 42.569 40.800 0.035 0.000 1.192 5 D HN 0.400 nan 8.370 nan 0.000 0.428 9 V N 1.309 121.058 119.914 -0.276 0.000 2.850 9 V HA 0.578 4.698 4.120 -0.000 0.000 0.315 9 V C -0.943 174.913 176.094 -0.396 0.000 1.064 9 V CA -0.360 61.851 62.300 -0.149 0.000 0.979 9 V CB 1.282 33.074 31.823 -0.051 0.000 1.039 9 V HN 0.646 nan 8.190 nan 0.000 0.452 10 F N 3.378 123.340 119.950 0.021 0.000 2.453 10 F HA 0.495 5.022 4.527 -0.000 0.000 0.358 10 F C -1.585 174.233 175.800 0.031 0.000 1.129 10 F CA -1.559 56.451 58.000 0.018 0.000 1.200 10 F CB 0.302 39.307 39.000 0.009 0.000 1.431 10 F HN 0.406 nan 8.300 nan 0.000 0.503 11 P HA 0.115 nan 4.420 nan 0.000 0.286 11 P C -0.448 176.952 177.300 0.166 0.000 1.293 11 P CA -0.567 62.608 63.100 0.126 0.000 0.770 11 P CB 0.581 32.330 31.700 0.082 0.000 1.206 12 F N 0.074 120.047 119.950 0.038 0.000 2.602 12 F HA 0.336 4.863 4.527 -0.000 0.000 0.367 12 F C 0.179 175.998 175.800 0.031 0.000 1.126 12 F CA 0.584 58.605 58.000 0.034 0.000 1.321 12 F CB -0.084 38.929 39.000 0.022 0.000 1.094 12 F HN 0.433 nan 8.300 nan 0.000 0.594 13 A N 3.283 125.834 122.820 -0.449 0.000 2.601 13 A HA 0.672 4.992 4.320 -0.000 0.000 0.291 13 A C -0.551 176.791 177.584 -0.404 0.000 1.075 13 A CA -0.549 51.331 52.037 -0.262 0.000 0.671 13 A CB 0.279 19.221 19.000 -0.095 0.000 1.277 13 A HN 1.065 nan 8.150 nan 0.000 0.417 14 K N 0.000 120.278 120.400 -0.203 0.000 2.780 14 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 14 K CA 0.000 56.188 56.287 -0.166 0.000 0.838 14 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 14 K HN 0.000 nan 8.250 nan 0.000 0.543