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 3bh8_1_C DATA FIRST_RESID 1 DATA SEQUENCE RQAXIELPSM 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 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 1 R C 0.000 176.300 176.300 -0.000 0.000 0.893 1 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 1 R CB 0.000 30.300 30.300 -0.000 0.000 0.687 2 Q N 1.966 121.766 119.800 -0.000 0.000 2.394 2 Q HA 0.409 4.749 4.340 -0.000 0.000 0.248 2 Q C 0.421 176.421 176.000 -0.000 0.000 0.992 2 Q CA 0.331 56.134 55.803 -0.000 0.000 0.888 2 Q CB 1.196 29.934 28.738 -0.000 0.000 1.257 2 Q HN 0.672 8.942 8.270 -0.000 0.000 0.462 6 E N 5.185 125.385 120.200 -0.000 0.000 2.130 6 E HA 0.514 4.864 4.350 -0.000 0.000 0.284 6 E C -1.020 175.580 176.600 -0.000 0.000 1.018 6 E CA -0.491 55.909 56.400 -0.000 0.000 0.817 6 E CB 1.079 30.779 29.700 -0.000 0.000 1.078 6 E HN 0.256 8.616 8.360 -0.000 0.000 0.396 7 L N 5.206 126.429 121.223 -0.000 0.000 2.417 7 L HA 0.327 4.667 4.340 -0.000 0.000 0.268 7 L C -1.733 175.137 176.870 -0.000 0.000 1.158 7 L CA -1.350 53.490 54.840 -0.000 0.000 0.819 7 L CB -0.166 41.893 42.059 -0.000 0.000 1.112 7 L HN 0.494 8.724 8.230 -0.000 0.000 0.458 8 P HA 0.238 4.658 4.420 -0.000 0.000 0.274 8 P C -0.643 176.657 177.300 -0.000 0.000 1.246 8 P CA -0.623 62.477 63.100 -0.000 0.000 0.795 8 P CB 0.490 32.190 31.700 -0.000 0.000 1.006 9 S N 0.332 116.032 115.700 -0.000 0.000 2.558 9 S HA 0.060 4.530 4.470 -0.000 0.000 0.287 9 S C 0.731 175.331 174.600 -0.000 0.000 1.321 9 S CA -0.068 58.132 58.200 -0.000 0.000 1.048 9 S CB -0.206 62.994 63.200 -0.000 0.000 0.844 9 S HN 0.303 8.613 8.310 -0.000 0.000 0.512 10 M N 0.000 119.600 119.600 -0.000 0.000 2.572 10 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 10 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 10 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 10 M HN 0.000 8.290 8.290 -0.000 0.000 0.411