============================================================================= 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 -6.887 6.291 3.945 -99.200 -91.000 TYR 10 0.840 -7.280 7.590 -7.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA8 CYS 2 H -0.03 0.13 -0.01 -0.55 8.50 8.04 1i8eA8 CYS 2 HA -0.21 0.19 -0.18 -0.75 4.58 3.63 1i8eA8 CYS 2 HB2 -0.34 0.01 0.01 -0.04 2.97 2.60 1i8eA8 CYS 2 HB3 -0.31 -0.03 0.04 -0.04 2.97 2.63 1i8eA8 TYR 3 H -0.06 0.21 0.07 -0.55 8.29 7.96 1i8eA8 TYR 3 HA -0.02 0.20 0.56 -0.75 4.56 4.55 1i8eA8 TYR 3 HB2 -0.04 -0.05 -0.14 -0.04 3.06 2.79 1i8eA8 TYR 3 HB3 -0.02 0.00 -0.03 -0.04 2.98 2.88 1i8eA8 TYR 3 HD2 -0.02 -0.07 -0.09 -0.04 7.15 6.93 1i8eA8 TYR 3 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.74 1i8eA8 CYS 4 H 0.17 0.18 0.02 -0.55 8.50 8.33 1i8eA8 CYS 4 HA 0.02 0.38 0.77 -0.75 4.58 4.99 1i8eA8 CYS 4 HB2 0.07 -0.06 0.22 -0.04 2.97 3.15 1i8eA8 CYS 4 HB3 0.04 0.06 0.22 -0.04 2.97 3.25 1i8eA8 SER 5 H 0.00 0.23 -0.08 -0.55 8.46 8.06 1i8eA8 SER 5 HA 0.01 0.14 0.43 -0.75 4.49 4.31 1i8eA8 SER 5 HB2 -0.01 -0.11 0.14 -0.04 3.95 3.93 1i8eA8 SER 5 HB3 -0.00 -0.09 0.20 -0.04 3.93 4.00 1i8eA8 LEU 6 H -0.00 0.14 0.17 -0.55 8.37 8.12 1i8eA8 LEU 6 HA 0.00 0.27 0.77 -0.75 4.35 4.64 1i8eA8 LEU 6 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.67 1i8eA8 LEU 6 HB3 -0.00 0.05 0.15 -0.04 1.64 1.80 1i8eA8 LEU 6 HG 0.00 0.12 -0.15 -0.04 1.64 1.57 1i8eA8 LEU 6 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 1i8eA8 LEU 6 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1i8eA8 ARG 7 H -0.01 -0.04 -0.06 -0.55 8.46 7.81 1i8eA8 ARG 7 HA -0.00 0.22 0.70 -0.75 4.34 4.51 1i8eA8 ARG 7 HB2 -0.01 -0.06 0.02 -0.04 1.90 1.81 1i8eA8 ARG 7 HB3 -0.00 0.07 0.10 -0.04 1.80 1.92 1i8eA8 ARG 7 HG2 -0.01 0.05 0.01 -0.04 1.67 1.69 1i8eA8 ARG 7 HG3 -0.00 0.09 -0.09 -0.04 1.67 1.62 1i8eA8 ARG 7 HD2 -0.01 0.09 0.02 -0.04 3.22 3.28 1i8eA8 ARG 7 HD3 -0.01 -0.26 0.06 -0.04 3.22 2.97 1i8eA8 GLY 8 H -0.00 -0.04 -0.24 -0.55 8.43 7.60 1i8eA8 GLY 8 HA2 0.02 0.07 0.17 -0.51 4.01 3.76 1i8eA8 GLY 8 HA3 0.01 0.23 0.86 -0.51 4.01 4.60 1i8eA8 ASP 9 H -0.03 -0.19 0.06 -0.55 8.40 7.70 1i8eA8 ASP 9 HA -0.19 0.20 0.79 -0.75 4.63 4.68 1i8eA8 ASP 9 HB2 -0.07 -0.19 0.17 -0.04 2.71 2.58 1i8eA8 ASP 9 HB3 -0.21 0.07 0.19 -0.04 2.70 2.71 1i8eA8 CYS 10 H -0.48 0.04 0.21 -0.55 8.50 7.72 1i8eA8 CYS 10 HA 0.00 0.01 0.01 -0.75 4.58 3.84 1i8eA8 CYS 10 HB2 0.11 -0.01 -0.45 -0.04 2.97 2.57 1i8eA8 CYS 10 HB3 0.13 -0.01 0.09 -0.04 2.97 3.13 1i8eA8 TYR 11 H -0.45 0.14 0.19 -0.55 8.29 7.62 1i8eA8 TYR 11 HA -0.06 0.13 0.36 -0.75 4.56 4.23 1i8eA8 TYR 11 HB2 -0.03 0.01 0.07 -0.04 3.06 3.07 1i8eA8 TYR 11 HB3 -0.02 0.23 -0.18 -0.04 2.98 2.97 1i8eA8 TYR 11 HD2 -0.02 0.05 -0.36 -0.04 7.15 6.77 1i8eA8 TYR 11 HE2 -0.01 0.06 -0.04 -0.04 6.85 6.82 1i8eA8 CYS 12 H 0.10 0.22 0.04 -0.55 8.50 8.31 1i8eA8 CYS 12 HA -0.07 0.20 0.68 -0.75 4.58 4.63 1i8eA8 CYS 12 HB2 -0.11 0.04 0.02 -0.04 2.97 2.89 1i8eA8 CYS 12 HB3 -0.01 0.03 0.11 -0.04 2.97 3.06