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 2cha_1_A DATA FIRST_RESID 1 DATA SEQUENCE CGVPAIQPV 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 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 1 C C 0.000 174.990 174.990 -0.000 0.000 1.270 1 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 1 C CB 0.000 27.740 27.740 -0.000 0.000 2.134 2 G N 4.005 112.805 108.800 -0.000 0.000 2.325 2 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.248 2 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.248 2 G C -0.507 174.393 174.900 -0.000 0.000 1.108 2 G CA 0.157 45.257 45.100 -0.000 0.000 0.881 2 G HN 1.786 10.076 8.290 -0.000 0.000 0.494 3 V N 1.323 121.237 119.914 -0.000 0.000 2.320 3 V HA 0.349 4.469 4.120 -0.000 0.000 0.268 3 V C -1.473 174.621 176.094 -0.000 0.000 1.021 3 V CA -1.451 60.849 62.300 -0.000 0.000 0.813 3 V CB 1.284 33.107 31.823 -0.000 0.000 1.054 3 V HN 0.357 8.547 8.190 -0.000 0.000 0.444 4 P HA 0.278 4.698 4.420 -0.000 0.000 0.268 4 P C 0.985 178.285 177.300 -0.000 0.000 1.204 4 P CA -0.001 63.099 63.100 -0.000 0.000 0.768 4 P CB 1.233 32.933 31.700 -0.000 0.000 0.842 5 A N 3.881 126.701 122.820 -0.000 0.000 1.858 5 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 5 A C 1.052 178.636 177.584 -0.000 0.000 1.190 5 A CA 0.901 52.938 52.037 -0.000 0.000 0.617 5 A CB -0.962 18.038 19.000 -0.000 0.000 0.827 5 A HN 0.626 8.776 8.150 -0.000 0.000 0.443 6 I N 1.695 122.265 120.570 -0.000 0.000 2.421 6 I HA 0.024 4.194 4.170 -0.000 0.000 0.291 6 I C -0.222 175.895 176.117 -0.000 0.000 1.089 6 I CA -0.185 61.115 61.300 -0.000 0.000 1.354 6 I CB 0.561 38.561 38.000 -0.000 0.000 1.413 6 I HN 0.419 8.629 8.210 -0.000 0.000 0.513 7 Q N 8.212 128.012 119.800 -0.000 0.000 2.313 7 Q HA 0.238 4.578 4.340 -0.000 0.000 0.266 7 Q C -2.062 173.938 176.000 -0.000 0.000 0.989 7 Q CA -1.828 53.975 55.803 -0.000 0.000 0.890 7 Q CB -0.124 28.614 28.738 -0.000 0.000 1.200 7 Q HN 0.401 8.671 8.270 -0.000 0.000 0.396 8 P HA 0.177 4.597 4.420 -0.000 0.000 0.263 8 P C -0.630 176.670 177.300 -0.000 0.000 1.247 8 P CA 0.431 63.531 63.100 -0.000 0.000 0.876 8 P CB 0.109 31.808 31.700 -0.000 0.000 0.928 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556