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 3g2s_1_C DATA FIRST_RESID 3 DATA SEQUENCE GFSDDVPMVI A 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.508 174.900 -0.653 0.000 0.946 3 G CA 0.000 44.822 45.100 -0.464 0.000 0.502 4 F N 1.477 121.427 119.950 -0.000 0.000 2.529 4 F HA 0.754 5.281 4.527 -0.000 0.000 0.320 4 F C 0.708 176.508 175.800 -0.000 0.000 1.118 4 F CA -0.671 57.329 58.000 -0.000 0.000 0.915 4 F CB 2.367 41.367 39.000 -0.000 0.000 1.161 4 F HN 0.307 nan 8.300 nan 0.000 0.445 5 S N 1.112 116.910 115.700 0.164 0.000 2.558 5 S HA 0.011 4.481 4.470 -0.000 0.000 0.288 5 S C 0.657 175.319 174.600 0.104 0.000 1.318 5 S CA -0.356 57.904 58.200 0.101 0.000 1.056 5 S CB 0.217 63.462 63.200 0.075 0.000 0.853 5 S HN 0.679 nan 8.310 nan 0.000 0.505 6 D N 2.015 122.455 120.400 0.066 0.000 2.325 6 D HA 0.207 4.846 4.640 -0.000 0.000 0.225 6 D C 0.108 176.427 176.300 0.032 0.000 1.096 6 D CA -0.150 53.877 54.000 0.046 0.000 0.844 6 D CB 0.040 40.861 40.800 0.036 0.000 0.925 6 D HN 0.320 nan 8.370 nan 0.000 0.513 7 D N -0.324 120.097 120.400 0.035 0.000 2.650 7 D HA 0.496 5.136 4.640 -0.000 0.000 0.255 7 D C -0.588 175.728 176.300 0.027 0.000 1.135 7 D CA -0.769 53.246 54.000 0.025 0.000 1.099 7 D CB 2.261 43.074 40.800 0.022 0.000 1.273 7 D HN -0.079 nan 8.370 nan 0.000 0.628 8 V N -1.945 117.981 119.914 0.020 0.000 3.074 8 V HA 0.771 4.891 4.120 -0.000 0.000 0.314 8 V C -2.546 173.558 176.094 0.017 0.000 1.117 8 V CA -1.637 60.674 62.300 0.019 0.000 1.014 8 V CB 0.720 32.551 31.823 0.013 0.000 1.057 8 V HN 0.453 nan 8.190 nan 0.000 0.438 9 P HA 0.272 nan 4.420 nan 0.000 0.269 9 P C -0.345 176.961 177.300 0.010 0.000 1.215 9 P CA -0.330 62.778 63.100 0.013 0.000 0.780 9 P CB 0.273 31.981 31.700 0.013 0.000 0.898 10 M N 2.146 121.751 119.600 0.009 0.000 2.228 10 M HA 0.133 4.613 4.480 -0.000 0.000 0.351 10 M C -0.761 175.542 176.300 0.006 0.000 1.233 10 M CA -0.252 55.052 55.300 0.007 0.000 1.129 10 M CB 0.388 32.991 32.600 0.006 0.000 1.604 10 M HN -0.028 nan 8.290 nan 0.000 0.457 11 V N 6.635 126.552 119.914 0.005 0.000 2.530 11 V HA 0.160 4.280 4.120 -0.000 0.000 0.282 11 V C 0.356 176.453 176.094 0.004 0.000 1.048 11 V CA -0.544 61.759 62.300 0.004 0.000 0.997 11 V CB 0.777 32.602 31.823 0.004 0.000 0.987 11 V HN 0.619 nan 8.190 nan 0.000 0.477 12 I N 4.506 125.078 120.570 0.004 0.000 2.371 12 I HA 0.413 4.583 4.170 -0.000 0.000 0.290 12 I C 0.805 176.924 176.117 0.003 0.000 1.028 12 I CA -0.021 61.281 61.300 0.003 0.000 1.345 12 I CB 0.675 38.677 38.000 0.003 0.000 1.407 12 I HN 0.702 nan 8.210 nan 0.000 0.501 13 A N 0.000 122.821 122.820 0.002 0.000 0.000 13 A HA 0.000 4.320 4.320 -0.000 0.000 0.000 13 A CA 0.000 52.038 52.037 0.002 0.000 0.000 13 A CB 0.000 19.001 19.000 0.002 0.000 0.000 13 A HN 0.000 nan 8.150 nan 0.000 0.000