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 3ow4_1_D DATA FIRST_RESID 1 DATA SEQUENCE GRPRTTSFAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 R N 0.307 120.809 120.500 0.004 0.000 2.486 2 R HA 0.785 5.125 4.340 -0.000 0.000 0.286 2 R C -2.386 173.917 176.300 0.005 0.000 0.999 2 R CA -1.252 54.851 56.100 0.005 0.000 0.993 2 R CB 0.062 30.366 30.300 0.006 0.000 1.084 2 R HN -0.010 nan 8.270 nan 0.000 0.487 3 P HA 0.027 nan 4.420 nan 0.000 0.268 3 P C -0.755 176.550 177.300 0.008 0.000 1.205 3 P CA -0.361 62.742 63.100 0.006 0.000 0.771 3 P CB 0.583 32.286 31.700 0.004 0.000 0.858 4 R N 1.672 122.177 120.500 0.009 0.000 2.697 4 R HA 0.195 4.535 4.340 -0.000 0.000 0.265 4 R C -0.077 176.232 176.300 0.016 0.000 1.009 4 R CA 0.400 56.507 56.100 0.012 0.000 1.099 4 R CB 0.118 30.424 30.300 0.011 0.000 0.965 4 R HN 0.654 nan 8.270 nan 0.000 0.428 5 T N 0.231 114.797 114.554 0.021 0.000 2.888 5 T HA 0.405 4.755 4.350 -0.000 0.000 0.284 5 T C -0.597 174.128 174.700 0.041 0.000 1.017 5 T CA -0.903 61.216 62.100 0.031 0.000 1.022 5 T CB 1.884 70.774 68.868 0.036 0.000 1.013 5 T HN 0.526 nan 8.240 nan 0.000 0.465 6 T N 2.366 116.955 114.554 0.058 0.000 2.756 6 T HA 0.451 4.801 4.350 -0.000 0.000 0.290 6 T C 0.282 175.061 174.700 0.131 0.000 0.985 6 T CA -0.678 61.467 62.100 0.075 0.000 0.955 6 T CB 0.980 69.885 68.868 0.063 0.000 0.930 6 T HN 0.684 nan 8.240 nan 0.000 0.451 7 S N 3.251 119.010 115.700 0.099 0.000 2.552 7 S HA 0.440 4.910 4.470 -0.000 0.000 0.289 7 S C -0.206 174.491 174.600 0.162 0.000 1.304 7 S CA -0.363 57.890 58.200 0.089 0.000 1.063 7 S CB -0.335 62.876 63.200 0.019 0.000 0.848 7 S HN 0.658 nan 8.310 nan 0.000 0.499 8 F N -0.025 119.925 119.950 -0.000 0.000 2.626 8 F HA 0.854 5.381 4.527 -0.000 0.000 0.311 8 F C -0.895 174.905 175.800 -0.000 0.000 1.088 8 F CA -1.398 56.602 58.000 -0.000 0.000 0.949 8 F CB 1.142 40.142 39.000 -0.000 0.000 1.322 8 F HN 0.517 nan 8.300 nan 0.000 0.461 9 A N 2.255 125.037 122.820 -0.062 0.000 2.414 9 A HA 0.609 4.928 4.320 -0.000 0.000 0.286 9 A C -1.049 176.605 177.584 0.116 0.000 1.073 9 A CA -0.603 51.346 52.037 -0.147 0.000 0.727 9 A CB 0.864 19.792 19.000 -0.120 0.000 1.215 9 A HN 0.874 nan 8.150 nan 0.000 0.430 10 E N 0.000 120.312 120.200 0.186 0.000 2.725 10 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 10 E CA 0.000 56.508 56.400 0.181 0.000 0.976 10 E CB 0.000 29.852 29.700 0.253 0.000 0.812 10 E HN 0.000 nan 8.360 nan 0.000 0.440