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 1jf1_1_C DATA FIRST_RESID 0 DATA SEQUENCE ELAGIGILTV 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 0 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 0 E C 0.000 176.600 176.600 -0.000 0.000 1.382 0 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 0 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 1 L N 1.637 122.860 121.223 -0.000 0.000 2.473 1 L HA 0.480 4.820 4.340 -0.000 0.000 0.268 1 L C 0.769 177.639 176.870 -0.000 0.000 1.215 1 L CA 0.022 54.862 54.840 -0.000 0.000 0.823 1 L CB 0.494 42.553 42.059 -0.000 0.000 1.099 1 L HN 0.781 9.011 8.230 -0.000 0.000 0.483 2 A N 1.377 124.197 122.820 -0.000 0.000 2.477 2 A HA 0.380 4.700 4.320 -0.000 0.000 0.246 2 A C 0.986 178.570 177.584 -0.000 0.000 1.078 2 A CA 0.323 52.360 52.037 -0.000 0.000 0.770 2 A CB 0.261 19.261 19.000 -0.000 0.000 1.011 2 A HN 0.950 9.100 8.150 -0.000 0.000 0.494 3 G N 1.070 109.870 108.800 -0.000 0.000 3.159 3 G HA2 0.432 4.392 3.960 -0.000 0.000 0.232 3 G HA3 0.432 4.392 3.960 -0.000 0.000 0.232 3 G C 0.349 175.249 174.900 -0.000 0.000 1.116 3 G CA 0.625 45.725 45.100 -0.000 0.000 0.767 3 G HN 1.012 9.302 8.290 -0.000 0.000 0.547 4 I N -5.781 114.789 120.570 -0.000 0.000 3.095 4 I HA 0.761 4.931 4.170 -0.000 0.000 0.310 4 I C 0.954 177.071 176.117 -0.000 0.000 1.196 4 I CA -0.619 60.681 61.300 -0.000 0.000 0.985 4 I CB 1.941 39.941 38.000 -0.000 0.000 1.250 4 I HN 0.250 8.460 8.210 -0.000 0.000 0.446 5 G N 2.608 111.408 108.800 -0.000 0.000 2.179 5 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.260 5 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.260 5 G C -0.118 174.782 174.900 -0.000 0.000 0.977 5 G CA 0.180 45.280 45.100 -0.000 0.000 0.641 5 G HN 0.536 8.826 8.290 -0.000 0.000 0.533 6 I N 1.449 122.019 120.570 -0.000 0.000 2.337 6 I HA 0.563 4.733 4.170 -0.000 0.000 0.285 6 I C 0.469 176.586 176.117 -0.000 0.000 1.041 6 I CA -0.584 60.716 61.300 -0.000 0.000 1.199 6 I CB 0.547 38.547 38.000 -0.000 0.000 1.370 6 I HN 0.063 8.273 8.210 -0.000 0.000 0.470 7 L N 3.304 124.527 121.223 -0.000 0.000 2.309 7 L HA 0.466 4.806 4.340 -0.000 0.000 0.261 7 L C 0.584 177.454 176.870 -0.000 0.000 1.021 7 L CA -0.698 54.142 54.840 -0.000 0.000 0.823 7 L CB 2.684 44.743 42.059 -0.000 0.000 1.366 7 L HN 0.392 8.622 8.230 -0.000 0.000 0.423 8 T N 0.791 115.345 114.554 -0.000 0.000 2.918 8 T HA 0.294 4.644 4.350 -0.000 0.000 0.302 8 T C 0.157 174.857 174.700 -0.000 0.000 1.045 8 T CA -0.574 61.526 62.100 -0.000 0.000 1.114 8 T CB 0.715 69.583 68.868 -0.000 0.000 0.965 8 T HN 0.374 8.614 8.240 -0.000 0.000 0.540 9 V N 0.000 119.914 119.914 -0.000 0.000 2.409 9 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 9 V CA 0.000 62.300 62.300 -0.000 0.000 1.235 9 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 9 V HN 0.000 8.190 8.190 -0.000 0.000 0.556