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 3hae_1_F DATA FIRST_RESID 1 DATA SEQUENCE SLLMWITQV 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 2 L N 3.577 124.787 121.223 -0.022 0.000 2.452 2 L HA 0.386 4.726 4.340 0.000 0.000 0.267 2 L C 0.518 177.369 176.870 -0.031 0.000 1.188 2 L CA -0.871 53.955 54.840 -0.023 0.000 0.821 2 L CB 0.257 42.296 42.059 -0.033 0.000 1.102 2 L HN 0.584 nan 8.230 nan 0.000 0.470 3 L N 2.218 123.431 121.223 -0.016 0.000 2.525 3 L HA -0.090 4.250 4.340 0.000 0.000 0.278 3 L C 0.897 177.717 176.870 -0.084 0.000 1.218 3 L CA 0.949 55.784 54.840 -0.008 0.000 0.878 3 L CB 0.462 42.539 42.059 0.031 0.000 1.127 3 L HN 0.699 nan 8.230 nan 0.000 0.492 4 M N 3.351 122.842 119.600 -0.182 0.000 2.394 4 M HA 0.037 4.517 4.480 0.000 0.000 0.266 4 M C -0.422 175.547 176.300 -0.552 0.000 1.098 4 M CA 0.606 55.635 55.300 -0.452 0.000 1.149 4 M CB 0.265 32.440 32.600 -0.709 0.000 1.369 4 M HN 0.519 nan 8.290 nan 0.000 0.450 5 W N 2.657 123.957 121.300 -0.000 0.000 2.349 5 W HA 0.440 5.100 4.660 -0.000 0.000 0.309 5 W C -0.793 175.726 176.519 -0.000 0.000 1.083 5 W CA -0.884 56.461 57.345 -0.000 0.000 1.224 5 W CB 0.657 30.117 29.460 -0.000 0.000 1.256 5 W HN -0.071 nan 8.180 nan 0.000 0.461 6 I N 2.743 123.429 120.570 0.193 0.000 2.411 6 I HA 0.288 4.458 4.170 0.000 0.000 0.284 6 I C -0.074 176.111 176.117 0.113 0.000 1.012 6 I CA -0.847 60.523 61.300 0.117 0.000 1.119 6 I CB 0.453 38.487 38.000 0.058 0.000 1.261 6 I HN 0.231 nan 8.210 nan 0.000 0.448 7 T N 6.218 120.829 114.554 0.095 0.000 2.851 7 T HA 0.215 4.565 4.350 0.000 0.000 0.298 7 T C 0.521 175.250 174.700 0.049 0.000 0.977 7 T CA -0.336 61.806 62.100 0.070 0.000 1.126 7 T CB 0.713 69.610 68.868 0.050 0.000 0.916 7 T HN 0.473 nan 8.240 nan 0.000 0.529 8 Q N 1.651 121.477 119.800 0.042 0.000 2.373 8 Q HA 0.394 4.734 4.340 0.000 0.000 0.255 8 Q C 0.777 176.790 176.000 0.022 0.000 0.980 8 Q CA -0.806 55.015 55.803 0.030 0.000 0.882 8 Q CB 0.520 29.275 28.738 0.028 0.000 1.249 8 Q HN 0.632 nan 8.270 nan 0.000 0.438 9 V N 0.000 119.925 119.914 0.018 0.000 2.409 9 V HA 0.000 4.120 4.120 0.000 0.000 0.244 9 V CA 0.000 62.308 62.300 0.014 0.000 1.235 9 V CB 0.000 31.830 31.823 0.012 0.000 1.184 9 V HN 0.000 nan 8.190 nan 0.000 0.556