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 1sem_1_D DATA FIRST_RESID 2 DATA SEQUENCE PPPVPPR 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 P HA 0.000 4.420 4.420 -0.000 0.000 0.216 2 P C 0.000 177.300 177.300 -0.000 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 3 P HA 0.443 4.863 4.420 -0.000 0.000 0.274 3 P C -2.418 174.882 177.300 -0.000 0.000 1.246 3 P CA -0.980 62.120 63.100 -0.000 0.000 0.795 3 P CB -0.328 31.372 31.700 -0.000 0.000 1.006 4 P HA 0.067 4.487 4.420 -0.000 0.000 0.271 4 P C -0.583 176.717 177.300 -0.000 0.000 1.216 4 P CA -0.183 62.917 63.100 -0.000 0.000 0.776 4 P CB 0.492 32.192 31.700 -0.000 0.000 0.881 5 V N 5.047 124.961 119.914 -0.000 0.000 2.655 5 V HA 0.072 4.192 4.120 -0.000 0.000 0.300 5 V C -1.553 174.541 176.094 -0.000 0.000 1.044 5 V CA -0.792 61.508 62.300 -0.000 0.000 1.095 5 V CB -0.404 31.419 31.823 -0.000 0.000 0.952 5 V HN 0.652 8.842 8.190 -0.000 0.000 0.485 6 P HA 0.282 4.702 4.420 -0.000 0.000 0.272 6 P C -2.597 174.703 177.300 -0.000 0.000 1.230 6 P CA -1.200 61.900 63.100 -0.000 0.000 0.788 6 P CB -0.333 31.367 31.700 -0.000 0.000 0.949 7 P HA 0.099 4.519 4.420 -0.000 0.000 0.263 7 P C -0.966 176.334 177.300 -0.000 0.000 1.195 7 P CA 0.170 63.270 63.100 -0.000 0.000 0.762 7 P CB 0.698 32.398 31.700 -0.000 0.000 0.799 8 R N 0.000 120.500 120.500 -0.000 0.000 2.786 8 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 8 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 8 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 8 R HN 0.000 8.270 8.270 -0.000 0.000 0.535