============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 8 0.840 8.083 5.911 -9.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6yA12 CYS 2 H -0.00 0.16 0.07 -0.55 8.50 8.17 1i6yA12 CYS 2 HA 0.00 -0.10 0.23 -0.75 4.58 3.96 1i6yA12 CYS 2 HB2 -0.01 0.02 -0.00 -0.04 2.97 2.93 1i6yA12 CYS 2 HB3 -0.00 -0.12 -0.11 -0.04 2.97 2.69 1i6yA12 ARG 3 H 0.01 0.11 0.10 -0.55 8.46 8.13 1i6yA12 ARG 3 HA 0.01 0.18 0.67 -0.75 4.34 4.45 1i6yA12 ARG 3 HB2 0.02 -0.00 0.11 -0.04 1.90 1.98 1i6yA12 ARG 3 HB3 0.03 -0.02 -0.05 -0.04 1.80 1.72 1i6yA12 ARG 3 HG2 0.01 0.01 -0.01 -0.04 1.67 1.65 1i6yA12 ARG 3 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 1i6yA12 ARG 3 HD2 0.01 -0.02 -0.22 -0.04 3.22 2.95 1i6yA12 ARG 3 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1i6yA12 VAL 4 H 0.03 0.21 0.05 -0.55 8.24 7.99 1i6yA12 VAL 4 HA 0.12 -0.04 0.73 -0.75 4.13 4.18 1i6yA12 VAL 4 HB -0.03 0.10 -0.30 -0.04 2.12 1.85 1i6yA12 VAL 4 HG13 -0.00 0.00 0.06 -0.04 0.97 1.00 1i6yA12 VAL 4 HG23 -0.10 0.00 -0.19 -0.04 0.95 0.62 1i6yA12 VAL 5 H 0.15 0.11 0.05 -0.55 8.24 8.00 1i6yA12 VAL 5 HA 0.07 0.15 0.71 -0.75 4.13 4.31 1i6yA12 VAL 5 HB 0.01 0.07 -0.13 -0.04 2.12 2.03 1i6yA12 VAL 5 HG13 0.03 0.00 -0.07 -0.04 0.97 0.89 1i6yA12 VAL 5 HG23 0.03 -0.04 -0.15 -0.04 0.95 0.75 1i6yA12 ARG 6 H 0.08 0.19 0.12 -0.55 8.46 8.29 1i6yA12 ARG 6 HA 0.26 0.02 0.43 -0.75 4.34 4.30 1i6yA12 ARG 6 HB2 0.07 0.04 0.04 -0.04 1.90 2.01 1i6yA12 ARG 6 HB3 0.11 0.04 0.09 -0.04 1.80 2.00 1i6yA12 ARG 6 HG2 0.05 0.02 0.14 -0.04 1.67 1.84 1i6yA12 ARG 6 HG3 0.02 -0.02 0.23 -0.04 1.67 1.86 1i6yA12 ARG 6 HD2 0.03 0.02 0.03 -0.04 3.22 3.26 1i6yA12 ARG 6 HD3 0.02 0.01 0.04 -0.04 3.22 3.26 1i6yA12 GLY 7 H -0.42 0.16 0.14 -0.55 8.43 7.76 1i6yA12 GLY 7 HA2 -0.16 0.02 0.36 -0.51 4.01 3.72 1i6yA12 GLY 7 HA3 -0.11 0.21 0.79 -0.51 4.01 4.39 1i6yA12 ASP 8 H -0.25 0.25 -0.43 -0.55 8.40 7.42 1i6yA12 ASP 8 HA -0.27 0.15 0.65 -0.75 4.63 4.41 1i6yA12 ASP 8 HB2 -0.08 -0.04 -0.02 -0.04 2.71 2.52 1i6yA12 ASP 8 HB3 -0.07 0.00 0.12 -0.04 2.70 2.70 1i6yA12 TYR 9 H -1.06 0.08 0.08 -0.55 8.29 6.83 1i6yA12 TYR 9 HA 0.00 -0.01 0.80 -0.75 4.56 4.60 1i6yA12 TYR 9 HB2 0.00 -0.01 0.05 -0.04 3.06 3.06 1i6yA12 TYR 9 HB3 0.00 -0.04 -0.02 -0.04 2.98 2.88 1i6yA12 TYR 9 HD2 0.00 0.02 -0.21 -0.04 7.15 6.92 1i6yA12 TYR 9 HE2 0.00 0.02 -0.00 -0.04 6.85 6.82 1i6yA12 LEU 10 H 0.13 0.16 0.05 -0.55 8.37 8.17 1i6yA12 LEU 10 HA 0.10 0.17 0.69 -0.75 4.35 4.56 1i6yA12 LEU 10 HB2 0.04 -0.01 0.17 -0.04 1.64 1.80 1i6yA12 LEU 10 HB3 0.04 0.00 0.13 -0.04 1.64 1.77 1i6yA12 LEU 10 HG 0.05 -0.06 -0.66 -0.04 1.64 0.93 1i6yA12 LEU 10 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 1i6yA12 LEU 10 HD23 0.05 0.02 -0.05 -0.04 0.89 0.87 1i6yA12 ASP 11 H 0.04 0.14 -0.10 -0.55 8.40 7.93 1i6yA12 ASP 11 HA 0.01 0.09 0.65 -0.75 4.63 4.62 1i6yA12 ASP 11 HB2 -0.03 0.03 -0.07 -0.04 2.71 2.60 1i6yA12 ASP 11 HB3 -0.01 0.18 -0.14 -0.04 2.70 2.69 1i6yA12 CYS 12 H 0.01 0.33 -0.09 -0.55 8.50 8.21 1i6yA12 CYS 12 HA 0.01 0.04 0.13 -0.75 4.58 4.00 1i6yA12 CYS 12 HB2 -0.00 0.02 0.04 -0.04 2.97 2.99 1i6yA12 CYS 12 HB3 0.00 0.00 0.02 -0.04 2.97 2.95