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 2gpo_1_C DATA FIRST_RESID 378 DATA SEQUENCE SLLLHLLKSQ 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 378 S HA 0.000 nan 4.470 nan 0.000 0.327 378 S C 0.000 174.634 174.600 0.057 0.000 1.055 378 S CA 0.000 58.218 58.200 0.031 0.000 1.107 378 S CB 0.000 63.209 63.200 0.016 0.000 0.593 379 L N 2.006 123.257 121.223 0.046 0.000 2.027 379 L HA 0.368 4.709 4.340 0.000 0.000 0.206 379 L C 2.242 179.170 176.870 0.097 0.000 1.074 379 L CA 2.072 56.956 54.840 0.074 0.000 0.745 379 L CB -0.933 41.149 42.059 0.038 0.000 0.898 379 L HN 0.547 nan 8.230 nan 0.000 0.433 380 L N -0.920 120.337 121.223 0.056 0.000 2.013 380 L HA -0.218 4.122 4.340 0.000 0.000 0.212 380 L C 2.363 179.258 176.870 0.041 0.000 1.073 380 L CA 1.940 56.804 54.840 0.041 0.000 0.753 380 L CB -0.979 41.095 42.059 0.025 0.000 0.890 380 L HN 0.330 nan 8.230 nan 0.000 0.432 381 L N -0.691 120.560 121.223 0.047 0.000 2.012 381 L HA -0.253 4.087 4.340 0.000 0.000 0.210 381 L C 2.597 179.498 176.870 0.051 0.000 1.073 381 L CA 2.389 57.253 54.840 0.040 0.000 0.748 381 L CB -1.085 40.998 42.059 0.041 0.000 0.891 381 L HN 0.636 nan 8.230 nan 0.000 0.431 382 H N -0.757 118.313 119.070 -0.000 0.000 2.319 382 H HA -0.202 4.354 4.556 -0.000 0.000 0.297 382 H C 2.030 177.358 175.328 -0.000 0.000 1.097 382 H CA 2.609 58.657 56.048 -0.000 0.000 1.285 382 H CB -0.324 29.438 29.762 -0.000 0.000 1.368 382 H HN 0.412 nan 8.280 nan 0.000 0.495 383 L N -0.410 120.767 121.223 -0.077 0.000 2.093 383 L HA -0.111 4.229 4.340 0.000 0.000 0.208 383 L C 2.595 179.399 176.870 -0.111 0.000 1.085 383 L CA 0.735 55.499 54.840 -0.127 0.000 0.755 383 L CB -0.314 41.743 42.059 -0.004 0.000 0.904 383 L HN 0.305 nan 8.230 nan 0.000 0.435 384 L N -0.319 120.866 121.223 -0.064 0.000 2.131 384 L HA -0.210 4.130 4.340 0.000 0.000 0.210 384 L C 2.462 179.292 176.870 -0.067 0.000 1.092 384 L CA 1.370 56.181 54.840 -0.049 0.000 0.759 384 L CB -0.283 41.762 42.059 -0.023 0.000 0.903 384 L HN 0.210 nan 8.230 nan 0.000 0.435 385 K N -0.740 119.605 120.400 -0.093 0.000 2.228 385 K HA -0.016 4.304 4.320 0.000 0.000 0.202 385 K C 1.117 177.641 176.600 -0.127 0.000 1.051 385 K CA 0.098 56.331 56.287 -0.091 0.000 0.960 385 K CB 0.114 32.574 32.500 -0.068 0.000 0.743 385 K HN 0.124 nan 8.250 nan 0.000 0.458 386 S N 1.773 117.346 115.700 -0.212 0.000 2.568 386 S HA -0.062 4.408 4.470 0.000 0.000 0.282 386 S C -0.015 174.519 174.600 -0.110 0.000 1.338 386 S CA -0.344 57.726 58.200 -0.217 0.000 1.045 386 S CB 0.228 63.236 63.200 -0.320 0.000 0.873 386 S HN 0.411 nan 8.310 nan 0.000 0.516 387 Q N 0.000 119.753 119.800 -0.078 0.000 2.315 387 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 387 Q CA 0.000 55.776 55.803 -0.045 0.000 1.022 387 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 387 Q HN 0.000 nan 8.270 nan 0.000 0.481