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 1svz_1_C DATA FIRST_RESID 1 DATA SEQUENCE PQFSLW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.293 177.300 -0.012 0.000 1.155 1 P CA 0.000 63.085 63.100 -0.026 0.000 0.800 1 P CB 0.000 31.667 31.700 -0.055 0.000 0.726 2 Q N 0.088 119.882 119.800 -0.010 0.000 2.373 2 Q HA 0.275 4.612 4.340 -0.005 0.000 0.255 2 Q C -0.488 175.514 176.000 0.003 0.000 0.980 2 Q CA 0.018 55.833 55.803 0.021 0.000 0.882 2 Q CB 0.355 29.105 28.738 0.020 0.000 1.249 2 Q HN 0.489 nan 8.270 nan 0.000 0.438 3 F N 1.919 121.811 119.950 -0.096 0.000 2.571 3 F HA -0.107 4.417 4.527 -0.004 0.000 0.390 3 F C 1.030 176.721 175.800 -0.181 0.000 1.043 3 F CA 0.650 58.546 58.000 -0.173 0.000 1.164 3 F CB 0.435 39.303 39.000 -0.219 0.000 1.049 3 F HN 0.467 nan 8.300 nan 0.000 0.552 4 S N 4.696 119.977 115.700 -0.698 0.000 2.650 4 S HA 0.194 4.661 4.470 -0.005 0.000 0.240 4 S C 1.095 175.381 174.600 -0.523 0.000 1.007 4 S CA -0.386 57.544 58.200 -0.449 0.000 0.984 4 S CB -0.341 62.679 63.200 -0.301 0.000 0.910 4 S HN 0.687 nan 8.310 nan 0.000 0.509 5 L N 0.095 120.741 121.223 -0.962 0.000 2.492 5 L HA 0.299 4.637 4.340 -0.005 0.000 0.223 5 L C 0.701 177.409 176.870 -0.270 0.000 1.132 5 L CA 0.137 54.579 54.840 -0.663 0.000 0.850 5 L CB -0.101 41.446 42.059 -0.854 0.000 0.966 5 L HN 0.411 nan 8.230 nan 0.000 0.454 6 W N 0.000 121.351 121.300 0.085 0.000 2.388 6 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 6 W CA 0.000 57.407 57.345 0.102 0.000 1.226 6 W CB 0.000 29.558 29.460 0.164 0.000 1.126 6 W HN 0.000 nan 8.180 nan 0.000 0.535