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 1s7x_1_I DATA FIRST_RESID 1 DATA SEQUENCE KAVFNFATM 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 0.000 176.585 176.600 -0.025 0.000 0.988 1 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 1 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 2 A N 1.832 124.621 122.820 -0.052 0.000 2.287 2 A HA 0.485 4.805 4.320 -0.000 0.000 0.273 2 A C -0.154 177.397 177.584 -0.056 0.000 1.091 2 A CA -0.450 51.551 52.037 -0.060 0.000 0.817 2 A CB 1.046 19.992 19.000 -0.089 0.000 1.069 2 A HN 0.414 nan 8.150 nan 0.000 0.492 3 V N 0.666 120.563 119.914 -0.028 0.000 2.715 3 V HA 0.320 4.440 4.120 -0.000 0.000 0.299 3 V C -0.565 175.538 176.094 0.014 0.000 1.054 3 V CA 0.135 62.450 62.300 0.025 0.000 1.077 3 V CB 0.342 32.189 31.823 0.040 0.000 0.972 3 V HN 0.599 nan 8.190 nan 0.000 0.484 4 F N 5.988 125.960 119.950 0.036 0.000 2.404 4 F HA 0.441 4.968 4.527 -0.000 0.000 0.354 4 F C 0.825 176.673 175.800 0.079 0.000 1.122 4 F CA -0.267 57.765 58.000 0.054 0.000 1.080 4 F CB 0.917 39.955 39.000 0.064 0.000 1.131 4 F HN 0.603 nan 8.300 nan 0.000 0.471 5 N N 3.339 122.230 118.700 0.320 0.000 2.483 5 N HA 0.180 4.920 4.740 -0.000 0.000 0.269 5 N C -0.325 175.368 175.510 0.305 0.000 1.209 5 N CA -0.613 52.587 53.050 0.250 0.000 0.969 5 N CB 1.087 39.669 38.487 0.159 0.000 1.173 5 N HN 0.452 nan 8.380 nan 0.000 0.475 6 F N 0.895 120.884 119.950 0.065 0.000 2.812 6 F HA 0.527 5.054 4.527 -0.000 0.000 0.156 6 F C 0.342 176.156 175.800 0.023 0.000 1.267 6 F CA -0.343 57.675 58.000 0.029 0.000 0.923 6 F CB -0.538 38.473 39.000 0.018 0.000 2.108 6 F HN 0.414 nan 8.300 nan 0.000 0.583 7 A N 1.041 123.846 122.820 -0.025 0.000 2.511 7 A HA 0.374 4.694 4.320 -0.000 0.000 0.242 7 A C 0.212 177.808 177.584 0.020 0.000 1.069 7 A CA 0.256 52.250 52.037 -0.072 0.000 0.763 7 A CB -0.943 18.060 19.000 0.004 0.000 1.001 7 A HN 0.626 nan 8.150 nan 0.000 0.498 8 T N 1.314 115.862 114.554 -0.011 0.000 2.726 8 T HA 0.474 4.824 4.350 -0.000 0.000 0.294 8 T C 0.664 175.375 174.700 0.018 0.000 1.013 8 T CA -0.277 61.830 62.100 0.011 0.000 0.996 8 T CB 0.189 69.057 68.868 -0.001 0.000 1.016 8 T HN 0.554 nan 8.240 nan 0.000 0.529 9 M N 0.000 119.612 119.600 0.020 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 0.021 0.000 0.988 9 M CB 0.000 32.612 32.600 0.020 0.000 1.302 9 M HN 0.000 nan 8.290 nan 0.000 0.411