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 3obq_1_B DATA FIRST_RESID 346 DATA SEQUENCE PTPSAPVPL 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 346 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 346 P C 0.000 177.300 177.300 -0.000 0.000 1.155 346 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 346 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 347 T N -1.352 113.202 114.554 -0.000 0.000 2.797 347 T HA 0.667 5.017 4.350 -0.000 0.000 0.279 347 T C -2.428 172.272 174.700 -0.000 0.000 0.991 347 T CA -1.697 60.403 62.100 -0.000 0.000 0.979 347 T CB 1.492 70.360 68.868 -0.000 0.000 0.943 347 T HN -0.274 7.966 8.240 -0.000 0.000 0.444 348 P HA 0.304 4.724 4.420 -0.000 0.000 0.264 348 P C -0.547 176.753 177.300 -0.000 0.000 1.193 348 P CA -0.070 63.030 63.100 -0.000 0.000 0.763 348 P CB 0.365 32.065 31.700 -0.000 0.000 0.810 349 S N 1.067 116.767 115.700 -0.000 0.000 2.588 349 S HA 0.905 5.375 4.470 -0.000 0.000 0.275 349 S C -1.240 173.360 174.600 -0.000 0.000 1.130 349 S CA -0.857 57.343 58.200 -0.000 0.000 0.855 349 S CB 2.280 65.480 63.200 -0.000 0.000 1.116 349 S HN 0.569 8.879 8.310 -0.000 0.000 0.472 350 A N 1.672 124.492 122.820 -0.000 0.000 2.515 350 A HA 0.906 5.226 4.320 -0.000 0.000 0.298 350 A C -2.726 174.858 177.584 -0.000 0.000 1.059 350 A CA -1.359 50.678 52.037 -0.000 0.000 0.698 350 A CB 0.214 19.215 19.000 -0.000 0.000 1.289 350 A HN 0.835 8.985 8.150 -0.000 0.000 0.404 351 P HA 0.429 4.849 4.420 -0.000 0.000 0.272 351 P C 0.116 177.416 177.300 -0.000 0.000 1.230 351 P CA -0.187 62.913 63.100 -0.000 0.000 0.788 351 P CB 0.658 32.358 31.700 -0.000 0.000 0.949 352 V N -1.043 118.871 119.914 -0.000 0.000 2.811 352 V HA 0.317 4.437 4.120 -0.000 0.000 0.302 352 V C -2.105 173.989 176.094 -0.000 0.000 1.063 352 V CA -1.455 60.845 62.300 -0.000 0.000 1.088 352 V CB -0.960 30.863 31.823 -0.000 0.000 0.982 352 V HN 0.459 8.649 8.190 -0.000 0.000 0.485 353 P HA 0.422 4.842 4.420 -0.000 0.000 0.272 353 P C -0.397 176.903 177.300 -0.000 0.000 1.230 353 P CA -0.445 62.655 63.100 -0.000 0.000 0.788 353 P CB 0.447 32.147 31.700 -0.000 0.000 0.949 354 L N 0.000 121.223 121.223 -0.000 0.000 2.949 354 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 354 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 354 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 354 L HN 0.000 8.230 8.230 -0.000 0.000 0.502