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 1bbz_1_B DATA FIRST_RESID 1 DATA SEQUENCE APSYSPPPPP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.484 177.584 -0.167 0.000 1.274 1 A CA 0.000 51.978 52.037 -0.099 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 2 P HA 0.374 nan 4.420 nan 0.000 0.267 2 P C 0.783 177.806 177.300 -0.462 0.000 1.200 2 P CA -0.037 62.738 63.100 -0.542 0.000 0.772 2 P CB 0.829 31.949 31.700 -0.967 0.000 0.855 3 S N -0.166 115.290 115.700 -0.406 0.000 2.458 3 S HA 0.013 4.483 4.470 0.000 0.000 0.223 3 S C 0.639 175.158 174.600 -0.134 0.000 1.019 3 S CA 0.264 58.351 58.200 -0.188 0.000 0.937 3 S CB -0.527 62.632 63.200 -0.070 0.000 0.788 3 S HN 0.610 nan 8.310 nan 0.000 0.511 4 Y N 1.833 122.133 120.300 -0.000 0.000 2.258 4 Y HA 0.615 5.165 4.550 -0.000 0.000 0.345 4 Y C 0.659 176.559 175.900 -0.000 0.000 1.303 4 Y CA -1.539 56.561 58.100 -0.000 0.000 1.537 4 Y CB -0.331 38.129 38.460 -0.000 0.000 1.383 4 Y HN -0.104 nan 8.280 nan 0.000 0.606 5 S N 2.324 118.183 115.700 0.265 0.000 2.584 5 S HA 0.412 4.883 4.470 0.000 0.000 0.273 5 S C -2.246 172.475 174.600 0.202 0.000 1.311 5 S CA -1.415 56.878 58.200 0.156 0.000 1.034 5 S CB -0.283 62.976 63.200 0.098 0.000 0.939 5 S HN 0.654 nan 8.310 nan 0.000 0.513 6 P HA 0.328 nan 4.420 nan 0.000 0.275 6 P C -2.641 174.708 177.300 0.080 0.000 1.228 6 P CA -1.395 61.769 63.100 0.106 0.000 0.786 6 P CB -0.279 31.453 31.700 0.054 0.000 0.927 7 P HA 0.196 nan 4.420 nan 0.000 0.271 7 P C -2.170 175.148 177.300 0.030 0.000 1.218 7 P CA -1.058 62.066 63.100 0.040 0.000 0.780 7 P CB -0.610 31.108 31.700 0.029 0.000 0.901 8 P HA 0.287 nan 4.420 nan 0.000 0.274 8 P C -2.445 174.863 177.300 0.013 0.000 1.246 8 P CA -1.345 61.765 63.100 0.017 0.000 0.795 8 P CB -1.080 30.627 31.700 0.013 0.000 1.006 9 P HA 0.106 nan 4.420 nan 0.000 0.265 9 P C -1.776 175.528 177.300 0.007 0.000 1.187 9 P CA -0.453 62.653 63.100 0.009 0.000 0.766 9 P CB -0.882 30.823 31.700 0.008 0.000 0.820 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P CA 0.000 63.103 63.100 0.005 0.000 0.800 10 P CB 0.000 31.703 31.700 0.004 0.000 0.726