============================================================================= 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 -5.547 6.853 3.601 -99.200 -91.000 TYR 10 0.840 -6.944 8.661 -7.203 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA2 CYS 2 H 0.13 0.12 -0.06 -0.55 8.50 8.15 1i8eA2 CYS 2 HA -0.10 0.15 -0.17 -0.75 4.58 3.70 1i8eA2 CYS 2 HB2 -0.01 0.01 -0.00 -0.04 2.97 2.92 1i8eA2 CYS 2 HB3 -0.11 -0.07 -0.01 -0.04 2.97 2.74 1i8eA2 TYR 3 H 0.05 0.18 0.02 -0.55 8.29 7.98 1i8eA2 TYR 3 HA -0.01 0.33 0.59 -0.75 4.56 4.72 1i8eA2 TYR 3 HB2 -0.02 -0.08 -0.16 -0.04 3.06 2.76 1i8eA2 TYR 3 HB3 -0.01 0.01 -0.07 -0.04 2.98 2.87 1i8eA2 TYR 3 HD2 -0.00 -0.12 -0.16 -0.04 7.15 6.82 1i8eA2 TYR 3 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 1i8eA2 CYS 4 H 0.20 0.20 0.06 -0.55 8.50 8.41 1i8eA2 CYS 4 HA 0.03 0.29 0.18 -0.75 4.58 4.32 1i8eA2 CYS 4 HB2 0.08 -0.04 0.21 -0.04 2.97 3.18 1i8eA2 CYS 4 HB3 0.06 0.00 0.26 -0.04 2.97 3.25 1i8eA2 SER 5 H 0.02 0.20 -0.06 -0.55 8.46 8.07 1i8eA2 SER 5 HA 0.02 0.17 0.41 -0.75 4.49 4.33 1i8eA2 SER 5 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 1i8eA2 SER 5 HB3 0.00 -0.13 0.19 -0.04 3.93 3.95 1i8eA2 LEU 6 H 0.00 0.16 0.13 -0.55 8.37 8.11 1i8eA2 LEU 6 HA 0.00 0.24 0.62 -0.75 4.35 4.46 1i8eA2 LEU 6 HB2 -0.00 -0.03 0.11 -0.04 1.64 1.67 1i8eA2 LEU 6 HB3 0.00 0.05 0.15 -0.04 1.64 1.80 1i8eA2 LEU 6 HG 0.00 -0.06 -0.07 -0.04 1.64 1.48 1i8eA2 LEU 6 HD13 -0.00 0.01 0.02 -0.04 0.93 0.91 1i8eA2 LEU 6 HD23 0.00 0.03 -0.00 -0.04 0.89 0.88 1i8eA2 ARG 7 H -0.00 -0.09 -0.29 -0.55 8.46 7.53 1i8eA2 ARG 7 HA -0.00 0.22 0.71 -0.75 4.34 4.51 1i8eA2 ARG 7 HB2 -0.01 -0.06 -0.02 -0.04 1.90 1.77 1i8eA2 ARG 7 HB3 -0.01 0.07 0.05 -0.04 1.80 1.87 1i8eA2 ARG 7 HG2 -0.01 0.08 -0.03 -0.04 1.67 1.68 1i8eA2 ARG 7 HG3 -0.01 -0.16 -0.09 -0.04 1.67 1.37 1i8eA2 ARG 7 HD2 -0.01 0.06 -0.01 -0.04 3.22 3.22 1i8eA2 ARG 7 HD3 -0.01 0.02 0.00 -0.04 3.22 3.20 1i8eA2 GLY 8 H -0.01 -0.16 -0.11 -0.55 8.43 7.61 1i8eA2 GLY 8 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 1i8eA2 GLY 8 HA3 0.00 0.21 0.85 -0.51 4.01 4.56 1i8eA2 ASP 9 H -0.02 -0.21 0.12 -0.55 8.40 7.74 1i8eA2 ASP 9 HA -0.14 0.21 0.77 -0.75 4.63 4.72 1i8eA2 ASP 9 HB2 -0.06 -0.09 0.10 -0.04 2.71 2.62 1i8eA2 ASP 9 HB3 -0.06 0.16 0.25 -0.04 2.70 3.01 1i8eA2 CYS 10 H -0.25 0.08 0.15 -0.55 8.50 7.93 1i8eA2 CYS 10 HA 0.02 -0.09 -0.30 -0.75 4.58 3.46 1i8eA2 CYS 10 HB2 0.07 0.15 -0.56 -0.04 2.97 2.60 1i8eA2 CYS 10 HB3 0.19 -0.02 -0.18 -0.04 2.97 2.92 1i8eA2 TYR 11 H -0.51 0.05 0.11 -0.55 8.29 7.38 1i8eA2 TYR 11 HA -0.12 0.31 0.77 -0.75 4.56 4.76 1i8eA2 TYR 11 HB2 -0.05 -0.01 0.07 -0.04 3.06 3.03 1i8eA2 TYR 11 HB3 -0.05 0.07 -0.14 -0.04 2.98 2.82 1i8eA2 TYR 11 HD2 -0.02 -0.02 -0.18 -0.04 7.15 6.88 1i8eA2 TYR 11 HE2 -0.01 0.05 -0.05 -0.04 6.85 6.80 1i8eA2 CYS 12 H 0.10 0.21 0.05 -0.55 8.50 8.31 1i8eA2 CYS 12 HA -0.06 0.15 0.51 -0.75 4.58 4.43 1i8eA2 CYS 12 HB2 -0.04 0.05 0.09 -0.04 2.97 3.03 1i8eA2 CYS 12 HB3 0.02 0.03 0.11 -0.04 2.97 3.09