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 1n4r_1_R DATA FIRST_RESID 606 DATA SEQUENCE TKCVIL 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 606 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 606 T C 0.000 174.700 174.700 -0.000 0.000 1.109 606 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 606 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 607 K N 0.592 120.992 120.400 -0.000 0.000 2.350 607 K HA 0.804 5.124 4.320 -0.000 0.000 0.241 607 K C -1.380 175.220 176.600 -0.000 0.000 0.994 607 K CA -0.794 55.493 56.287 -0.000 0.000 0.839 607 K CB 1.974 34.474 32.500 -0.000 0.000 1.244 607 K HN 0.549 8.799 8.250 -0.000 0.000 0.443 608 C N 2.233 121.533 119.300 -0.000 0.000 2.281 608 C HA 0.432 4.892 4.460 -0.000 0.000 0.325 608 C C -0.341 174.649 174.990 -0.000 0.000 1.282 608 C CA -0.773 58.245 59.018 -0.000 0.000 1.640 608 C CB 0.411 28.151 27.740 -0.000 0.000 2.288 608 C HN 0.508 8.738 8.230 -0.000 0.000 0.507 609 V N 6.123 126.037 119.914 -0.000 0.000 2.364 609 V HA 0.237 4.357 4.120 -0.000 0.000 0.272 609 V C 0.849 176.943 176.094 -0.000 0.000 1.036 609 V CA 0.108 62.408 62.300 -0.000 0.000 0.880 609 V CB 0.848 32.671 31.823 -0.000 0.000 0.991 609 V HN 0.894 9.084 8.190 -0.000 0.000 0.460 610 I N 2.481 123.051 120.570 -0.000 0.000 4.057 610 I HA 0.464 4.634 4.170 -0.000 0.000 0.334 610 I C 0.195 176.312 176.117 -0.000 0.000 1.308 610 I CA 0.498 61.798 61.300 -0.000 0.000 1.125 610 I CB 0.250 38.250 38.000 -0.000 0.000 1.034 610 I HN 0.354 8.564 8.210 -0.000 0.000 0.401 611 L N 0.000 121.223 121.223 -0.000 0.000 2.949 611 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 611 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 611 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 611 L HN 0.000 8.230 8.230 -0.000 0.000 0.502