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 1d01_1_I DATA FIRST_RESID 576 DATA SEQUENCE MLSVEEEG 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 576 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 576 M C 0.000 176.300 176.300 -0.000 0.000 1.140 576 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 576 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 577 L N 3.447 124.670 121.223 -0.000 0.000 2.513 577 L HA 0.423 4.763 4.340 -0.000 0.000 0.272 577 L C 0.442 177.312 176.870 -0.000 0.000 1.187 577 L CA 1.077 55.917 54.840 -0.000 0.000 0.895 577 L CB 1.065 43.124 42.059 -0.000 0.000 1.147 577 L HN 0.920 9.150 8.230 -0.000 0.000 0.483 578 S N 4.054 119.754 115.700 -0.000 0.000 2.566 578 S HA 0.357 4.827 4.470 -0.000 0.000 0.280 578 S C -0.134 174.466 174.600 -0.000 0.000 1.343 578 S CA -0.772 57.428 58.200 -0.000 0.000 1.036 578 S CB 0.691 63.891 63.200 -0.000 0.000 0.866 578 S HN 0.520 8.830 8.310 -0.000 0.000 0.526 579 V N 2.606 122.520 119.914 -0.000 0.000 2.588 579 V HA 0.364 4.484 4.120 -0.000 0.000 0.304 579 V C 0.196 176.290 176.094 -0.000 0.000 1.042 579 V CA -0.826 61.474 62.300 -0.000 0.000 0.877 579 V CB 1.543 33.366 31.823 -0.000 0.000 0.996 579 V HN 0.995 9.185 8.190 -0.000 0.000 0.425 580 E N 2.818 123.018 120.200 -0.000 0.000 2.404 580 E HA 0.156 4.506 4.350 -0.000 0.000 0.261 580 E C 0.104 176.704 176.600 -0.000 0.000 1.074 580 E CA -0.162 56.238 56.400 -0.000 0.000 0.917 580 E CB 0.808 30.508 29.700 -0.000 0.000 0.965 580 E HN 0.841 9.201 8.360 -0.000 0.000 0.433 581 E N 1.963 122.163 120.200 -0.000 0.000 2.354 581 E HA 0.026 4.376 4.350 -0.000 0.000 0.269 581 E C -0.080 176.520 176.600 -0.000 0.000 1.036 581 E CA -0.183 56.217 56.400 -0.000 0.000 0.876 581 E CB 1.019 30.719 29.700 -0.000 0.000 1.009 581 E HN 0.465 8.825 8.360 -0.000 0.000 0.416 582 E N 2.598 122.798 120.200 -0.000 0.000 2.102 582 E HA 0.029 4.379 4.350 -0.000 0.000 0.190 582 E C 1.134 177.734 176.600 -0.000 0.000 0.971 582 E CA 0.454 56.854 56.400 -0.000 0.000 0.821 582 E CB 0.024 29.724 29.700 -0.000 0.000 0.777 582 E HN 0.706 9.066 8.360 -0.000 0.000 0.460 583 G N 0.000 108.800 108.800 -0.000 0.000 5.446 583 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 583 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 583 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 583 G HN 0.000 8.290 8.290 -0.000 0.000 0.925