============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 2 0.840 -11.443 4.225 -0.854 -99.200 -91.000 TYR 10 0.840 -9.904 5.493 -5.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA3 CYS 2 H 0.02 0.15 0.11 -0.55 8.50 8.23 1i8eA3 CYS 2 HA 0.03 -0.17 0.16 -0.75 4.58 3.85 1i8eA3 CYS 2 HB2 -0.01 0.05 0.03 -0.04 2.97 3.01 1i8eA3 CYS 2 HB3 -0.02 -0.08 -0.10 -0.04 2.97 2.73 1i8eA3 TYR 3 H -0.01 0.07 -0.23 -0.55 8.29 7.57 1i8eA3 TYR 3 HA -0.18 0.29 0.74 -0.75 4.56 4.65 1i8eA3 TYR 3 HB2 -0.60 0.09 -0.19 -0.04 3.06 2.32 1i8eA3 TYR 3 HB3 -1.02 -0.17 0.16 -0.04 2.98 1.91 1i8eA3 TYR 3 HD2 -0.20 -0.05 -0.22 -0.04 7.15 6.65 1i8eA3 TYR 3 HE2 0.02 0.01 -0.03 -0.04 6.85 6.81 1i8eA3 CYS 4 H -0.09 0.19 -0.39 -0.55 8.50 7.67 1i8eA3 CYS 4 HA -0.05 0.35 0.44 -0.75 4.58 4.57 1i8eA3 CYS 4 HB2 -0.04 -0.08 0.09 -0.04 2.97 2.90 1i8eA3 CYS 4 HB3 -0.03 0.09 0.09 -0.04 2.97 3.08 1i8eA3 SER 5 H -0.04 0.23 -0.01 -0.55 8.46 8.09 1i8eA3 SER 5 HA -0.06 0.23 0.70 -0.75 4.49 4.60 1i8eA3 SER 5 HB2 -0.02 -0.18 0.12 -0.04 3.95 3.84 1i8eA3 SER 5 HB3 -0.05 -0.07 0.19 -0.04 3.93 3.96 1i8eA3 LEU 6 H -0.02 0.10 0.18 -0.55 8.37 8.09 1i8eA3 LEU 6 HA -0.01 0.26 0.75 -0.75 4.35 4.60 1i8eA3 LEU 6 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.66 1i8eA3 LEU 6 HB3 -0.01 0.06 0.06 -0.04 1.64 1.71 1i8eA3 LEU 6 HG -0.02 -0.05 -0.22 -0.04 1.64 1.31 1i8eA3 LEU 6 HD13 -0.02 0.01 0.01 -0.04 0.93 0.89 1i8eA3 LEU 6 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1i8eA3 ARG 7 H 0.00 -0.03 0.10 -0.55 8.46 7.99 1i8eA3 ARG 7 HA 0.01 0.16 0.47 -0.75 4.34 4.23 1i8eA3 ARG 7 HB2 0.02 0.08 0.11 -0.04 1.90 2.07 1i8eA3 ARG 7 HB3 0.01 -0.02 0.13 -0.04 1.80 1.88 1i8eA3 ARG 7 HG2 0.04 -0.26 -0.04 -0.04 1.67 1.37 1i8eA3 ARG 7 HG3 0.05 0.08 -0.16 -0.04 1.67 1.60 1i8eA3 ARG 7 HD2 0.06 0.04 -0.01 -0.04 3.22 3.27 1i8eA3 ARG 7 HD3 0.02 0.06 0.02 -0.04 3.22 3.29 1i8eA3 GLY 8 H 0.03 -0.11 -0.50 -0.55 8.43 7.30 1i8eA3 GLY 8 HA2 0.04 0.09 0.15 -0.51 4.01 3.77 1i8eA3 GLY 8 HA3 0.05 0.20 0.77 -0.51 4.01 4.52 1i8eA3 ASP 9 H 0.05 -0.22 0.01 -0.55 8.40 7.70 1i8eA3 ASP 9 HA 0.28 0.10 0.54 -0.75 4.63 4.80 1i8eA3 ASP 9 HB2 0.00 -0.27 0.14 -0.04 2.71 2.55 1i8eA3 ASP 9 HB3 0.01 0.18 0.18 -0.04 2.70 3.03 1i8eA3 CYS 10 H 0.06 -0.04 0.21 -0.55 8.50 8.17 1i8eA3 CYS 10 HA -0.05 -0.11 -0.13 -0.75 4.58 3.54 1i8eA3 CYS 10 HB2 0.06 0.09 -0.56 -0.04 2.97 2.51 1i8eA3 CYS 10 HB3 0.05 -0.03 0.15 -0.04 2.97 3.09 1i8eA3 TYR 11 H -0.57 0.11 0.05 -0.55 8.29 7.33 1i8eA3 TYR 11 HA 0.02 0.25 0.89 -0.75 4.56 4.97 1i8eA3 TYR 11 HB2 -0.02 0.09 0.16 -0.04 3.06 3.25 1i8eA3 TYR 11 HB3 0.01 0.05 0.03 -0.04 2.98 3.03 1i8eA3 TYR 11 HD2 -0.04 0.03 0.13 -0.04 7.15 7.23 1i8eA3 TYR 11 HE2 -0.15 0.02 0.06 -0.04 6.85 6.73 1i8eA3 CYS 12 H 0.02 0.24 -0.26 -0.55 8.50 7.95 1i8eA3 CYS 12 HA -0.00 -0.10 0.15 -0.75 4.58 3.88 1i8eA3 CYS 12 HB2 0.02 0.08 0.05 -0.04 2.97 3.08 1i8eA3 CYS 12 HB3 0.01 0.10 0.07 -0.04 2.97 3.11