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 1s7u_1_F DATA FIRST_RESID 1 DATA SEQUENCE KAVYNFATM 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.624 176.600 0.040 0.000 0.988 1 K CA 0.000 56.307 56.287 0.033 0.000 0.838 1 K CB 0.000 32.523 32.500 0.039 0.000 1.064 2 A N 1.738 124.588 122.820 0.051 0.000 2.322 2 A HA 0.423 4.743 4.320 0.000 0.000 0.269 2 A C 0.070 177.703 177.584 0.081 0.000 1.094 2 A CA -0.393 51.678 52.037 0.056 0.000 0.807 2 A CB 0.960 19.995 19.000 0.057 0.000 1.047 2 A HN 0.440 nan 8.150 nan 0.000 0.487 3 V N 1.922 121.869 119.914 0.056 0.000 3.096 3 V HA 0.378 4.498 4.120 0.000 0.000 0.306 3 V C -0.494 175.676 176.094 0.126 0.000 1.088 3 V CA 0.430 62.753 62.300 0.038 0.000 1.129 3 V CB 0.564 32.381 31.823 -0.010 0.000 1.014 3 V HN 0.911 nan 8.190 nan 0.000 0.486 4 Y N 3.367 123.689 120.300 0.036 0.000 2.376 4 Y HA 0.581 5.131 4.550 0.000 0.000 0.340 4 Y C -0.122 175.820 175.900 0.069 0.000 0.965 4 Y CA -1.275 56.851 58.100 0.044 0.000 1.078 4 Y CB 0.588 39.072 38.460 0.040 0.000 1.193 4 Y HN 0.690 nan 8.280 nan 0.000 0.452 5 N N 2.354 121.147 118.700 0.155 0.000 2.424 5 N HA 0.234 4.974 4.740 0.000 0.000 0.257 5 N C -0.769 174.850 175.510 0.181 0.000 1.250 5 N CA -0.590 52.523 53.050 0.104 0.000 0.946 5 N CB 0.834 39.375 38.487 0.091 0.000 1.175 5 N HN 0.614 nan 8.380 nan 0.000 0.477 6 F N 0.748 120.690 119.950 -0.014 0.000 2.681 6 F HA 0.529 5.056 4.527 0.000 0.000 0.171 6 F C 0.433 176.245 175.800 0.020 0.000 1.088 6 F CA -0.361 57.641 58.000 0.003 0.000 0.948 6 F CB -0.459 38.522 39.000 -0.031 0.000 2.226 6 F HN 0.415 nan 8.300 nan 0.000 0.648 7 A N 0.802 123.633 122.820 0.019 0.000 2.498 7 A HA 0.378 4.698 4.320 0.000 0.000 0.239 7 A C 0.107 177.709 177.584 0.031 0.000 1.068 7 A CA 0.176 52.188 52.037 -0.041 0.000 0.766 7 A CB -0.857 18.160 19.000 0.028 0.000 1.003 7 A HN 0.641 nan 8.150 nan 0.000 0.497 8 T N 1.155 115.709 114.554 0.001 0.000 2.748 8 T HA 0.432 4.782 4.350 0.000 0.000 0.304 8 T C 0.735 175.448 174.700 0.022 0.000 1.041 8 T CA -0.293 61.815 62.100 0.014 0.000 1.033 8 T CB 0.101 68.969 68.868 0.001 0.000 0.995 8 T HN 0.545 nan 8.240 nan 0.000 0.536 9 M N 0.000 119.612 119.600 0.021 0.000 2.572 9 M HA 0.000 4.480 4.480 0.000 0.000 0.227 9 M CA 0.000 55.312 55.300 0.020 0.000 0.988 9 M CB 0.000 32.610 32.600 0.017 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411