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 2o02_1_Q DATA FIRST_RESID 421 DATA SEQUENCE GLLDALDLAS 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 421 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 421 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 421 G C 0.000 174.900 174.900 -0.000 0.000 0.946 421 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 422 L N 0.498 121.721 121.223 -0.000 0.000 2.042 422 L HA 0.131 4.471 4.340 -0.000 0.000 0.210 422 L C 2.503 179.373 176.870 -0.000 0.000 1.076 422 L CA 1.963 56.803 54.840 -0.000 0.000 0.749 422 L CB -0.316 41.742 42.059 -0.000 0.000 0.893 422 L HN 0.355 8.585 8.230 -0.000 0.000 0.432 423 L N -0.892 120.331 121.223 -0.000 0.000 2.093 423 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 423 L C 2.270 179.140 176.870 -0.000 0.000 1.085 423 L CA 1.548 56.388 54.840 -0.000 0.000 0.755 423 L CB -0.583 41.476 42.059 -0.000 0.000 0.904 423 L HN 0.362 8.592 8.230 -0.000 0.000 0.435 424 D N 0.019 120.419 120.400 -0.000 0.000 2.097 424 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 424 D C 2.124 178.424 176.300 -0.000 0.000 0.984 424 D CA 1.389 55.389 54.000 -0.000 0.000 0.826 424 D CB 0.190 40.990 40.800 -0.000 0.000 0.973 424 D HN 0.237 8.607 8.370 -0.000 0.000 0.460 425 A N 0.170 122.990 122.820 -0.000 0.000 2.019 425 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 425 A C 2.393 179.977 177.584 -0.000 0.000 1.164 425 A CA 0.709 52.746 52.037 -0.000 0.000 0.644 425 A CB -0.753 18.247 19.000 -0.000 0.000 0.805 425 A HN 0.372 8.522 8.150 -0.000 0.000 0.449 426 L N -0.961 120.262 121.223 -0.000 0.000 2.353 426 L HA -0.144 4.196 4.340 -0.000 0.000 0.220 426 L C 0.756 177.626 176.870 -0.000 0.000 1.133 426 L CA 0.878 55.718 54.840 -0.000 0.000 0.798 426 L CB -0.503 41.556 42.059 -0.000 0.000 0.922 426 L HN 0.496 8.726 8.230 -0.000 0.000 0.445 427 D N 0.533 120.933 120.400 -0.000 0.000 2.689 427 D HA -0.210 4.430 4.640 -0.000 0.000 0.237 427 D C -0.083 176.217 176.300 -0.000 0.000 1.148 427 D CA 0.405 54.405 54.000 -0.000 0.000 0.656 427 D CB -1.054 39.746 40.800 -0.000 0.000 1.050 427 D HN 0.132 8.502 8.370 -0.000 0.000 0.426 428 L N -0.077 121.146 121.223 -0.000 0.000 2.453 428 L HA 0.344 4.684 4.340 -0.000 0.000 0.272 428 L C 1.358 178.228 176.870 -0.000 0.000 1.182 428 L CA 0.065 54.905 54.840 -0.000 0.000 0.858 428 L CB 0.638 42.697 42.059 -0.000 0.000 1.120 428 L HN 0.323 8.553 8.230 -0.000 0.000 0.474 429 A N 3.657 126.477 122.820 -0.000 0.000 2.457 429 A HA 0.372 4.692 4.320 -0.000 0.000 0.298 429 A C 0.604 178.188 177.584 -0.000 0.000 1.288 429 A CA 0.339 52.376 52.037 -0.000 0.000 0.956 429 A CB 0.083 19.083 19.000 -0.000 0.000 1.135 429 A HN 0.848 8.998 8.150 -0.000 0.000 0.535 430 S N 0.000 115.700 115.700 -0.000 0.000 2.498 430 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 430 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 430 S CB 0.000 63.200 63.200 -0.000 0.000 0.593 430 S HN 0.000 8.310 8.310 -0.000 0.000 0.517