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 1urc_1_E DATA FIRST_RESID 501 DATA SEQUENCE RKLFG 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 501 R HA 0.000 nan 4.340 nan 0.000 0.208 501 R C 0.000 176.272 176.300 -0.046 0.000 0.893 501 R CA 0.000 56.078 56.100 -0.037 0.000 0.921 501 R CB 0.000 30.275 30.300 -0.042 0.000 0.687 502 K N 5.763 126.132 120.400 -0.051 0.000 2.213 502 K HA 0.459 4.779 4.320 -0.000 0.000 0.270 502 K C -0.999 175.533 176.600 -0.113 0.000 1.002 502 K CA -0.539 55.714 56.287 -0.056 0.000 0.868 502 K CB 0.941 33.421 32.500 -0.034 0.000 1.093 502 K HN 0.444 nan 8.250 nan 0.000 0.454 503 L N 6.041 127.152 121.223 -0.187 0.000 2.360 503 L HA 0.449 4.789 4.340 -0.000 0.000 0.271 503 L C 0.382 176.988 176.870 -0.440 0.000 1.057 503 L CA -0.587 53.974 54.840 -0.466 0.000 0.803 503 L CB 0.403 42.021 42.059 -0.734 0.000 1.207 503 L HN 0.960 nan 8.230 nan 0.000 0.445 504 F N -0.223 119.727 119.950 -0.000 0.000 2.544 504 F HA -0.297 4.230 4.527 -0.000 0.000 0.723 504 F C 0.995 176.795 175.800 -0.000 0.000 0.486 504 F CA 1.304 59.304 58.000 -0.000 0.000 0.738 504 F CB -1.759 37.240 39.000 -0.000 0.000 1.608 504 F HN 0.640 nan 8.300 nan 0.000 0.272 505 G N 0.000 108.869 108.800 0.114 0.000 0.000 505 G HA2 0.000 3.960 3.960 -0.000 0.000 0.000 505 G HA3 0.000 3.960 3.960 -0.000 0.000 0.000 505 G CA 0.000 45.138 45.100 0.063 0.000 0.000 505 G HN 0.000 nan 8.290 nan 0.000 0.000