============================================================================= 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 -11.043 4.605 0.695 -99.200 -91.000 TYR 10 0.840 -7.642 6.627 -7.050 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA6 CYS 2 H -0.16 0.05 0.00 -0.55 8.50 7.85 1i8eA6 CYS 2 HA -0.38 -0.04 0.02 -0.75 4.58 3.43 1i8eA6 CYS 2 HB2 -0.10 0.06 -0.24 -0.04 2.97 2.65 1i8eA6 CYS 2 HB3 -0.11 -0.22 -0.43 -0.04 2.97 2.18 1i8eA6 TYR 3 H -0.15 0.14 -0.18 -0.55 8.29 7.55 1i8eA6 TYR 3 HA -0.07 0.24 0.83 -0.75 4.56 4.80 1i8eA6 TYR 3 HB2 -0.22 -0.01 0.16 -0.04 3.06 2.94 1i8eA6 TYR 3 HB3 -0.11 -0.00 -0.01 -0.04 2.98 2.81 1i8eA6 TYR 3 HD2 -0.10 0.01 -0.03 -0.04 7.15 6.99 1i8eA6 TYR 3 HE2 -0.04 0.01 -0.04 -0.04 6.85 6.73 1i8eA6 CYS 4 H 0.00 0.27 -0.10 -0.55 8.50 8.13 1i8eA6 CYS 4 HA 0.01 0.43 0.74 -0.75 4.58 5.00 1i8eA6 CYS 4 HB2 -0.01 -0.09 -0.07 -0.04 2.97 2.77 1i8eA6 CYS 4 HB3 0.00 0.00 0.19 -0.04 2.97 3.12 1i8eA6 SER 5 H 0.02 0.23 0.03 -0.55 8.46 8.19 1i8eA6 SER 5 HA 0.02 0.27 0.87 -0.75 4.49 4.89 1i8eA6 SER 5 HB2 0.02 -0.00 -0.05 -0.04 3.95 3.87 1i8eA6 SER 5 HB3 0.01 -0.19 0.18 -0.04 3.93 3.89 1i8eA6 LEU 6 H 0.01 0.17 0.17 -0.55 8.37 8.17 1i8eA6 LEU 6 HA 0.01 0.20 0.59 -0.75 4.35 4.41 1i8eA6 LEU 6 HB2 0.01 -0.01 0.10 -0.04 1.64 1.69 1i8eA6 LEU 6 HB3 0.01 0.06 0.11 -0.04 1.64 1.77 1i8eA6 LEU 6 HG 0.01 -0.07 -0.05 -0.04 1.64 1.49 1i8eA6 LEU 6 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 1i8eA6 LEU 6 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1i8eA6 ARG 7 H 0.01 -0.00 -0.13 -0.55 8.46 7.78 1i8eA6 ARG 7 HA 0.01 0.14 0.45 -0.75 4.34 4.19 1i8eA6 ARG 7 HB2 -0.00 0.07 0.08 -0.04 1.90 2.00 1i8eA6 ARG 7 HB3 -0.01 -0.05 0.09 -0.04 1.80 1.79 1i8eA6 ARG 7 HG2 0.00 -0.16 -0.21 -0.04 1.67 1.26 1i8eA6 ARG 7 HG3 -0.01 0.08 -0.22 -0.04 1.67 1.48 1i8eA6 ARG 7 HD2 -0.06 0.02 -0.07 -0.04 3.22 3.08 1i8eA6 ARG 7 HD3 -0.04 0.05 -0.03 -0.04 3.22 3.16 1i8eA6 GLY 8 H 0.02 -0.02 -0.45 -0.55 8.43 7.44 1i8eA6 GLY 8 HA2 0.05 0.06 0.19 -0.51 4.01 3.80 1i8eA6 GLY 8 HA3 0.05 0.21 0.86 -0.51 4.01 4.63 1i8eA6 ASP 9 H 0.03 -0.12 0.08 -0.55 8.40 7.84 1i8eA6 ASP 9 HA 0.11 0.22 0.92 -0.75 4.63 5.13 1i8eA6 ASP 9 HB2 -0.22 0.06 0.19 -0.04 2.71 2.69 1i8eA6 ASP 9 HB3 -0.06 0.02 -0.06 -0.04 2.70 2.56 1i8eA6 CYS 10 H -0.31 0.03 0.22 -0.55 8.50 7.89 1i8eA6 CYS 10 HA -0.00 -0.06 0.03 -0.75 4.58 3.78 1i8eA6 CYS 10 HB2 0.08 0.27 -0.10 -0.04 2.97 3.18 1i8eA6 CYS 10 HB3 0.14 -0.01 0.00 -0.04 2.97 3.07 1i8eA6 TYR 11 H -0.38 0.22 0.19 -0.55 8.29 7.77 1i8eA6 TYR 11 HA 0.01 0.10 0.53 -0.75 4.56 4.44 1i8eA6 TYR 11 HB2 0.02 0.06 0.04 -0.04 3.06 3.14 1i8eA6 TYR 11 HB3 0.02 0.20 -0.18 -0.04 2.98 2.98 1i8eA6 TYR 11 HD2 0.03 0.09 -0.25 -0.04 7.15 6.98 1i8eA6 TYR 11 HE2 0.03 0.13 0.06 -0.04 6.85 7.02 1i8eA6 CYS 12 H 0.09 0.19 0.06 -0.55 8.50 8.29 1i8eA6 CYS 12 HA -0.01 0.05 0.30 -0.75 4.58 4.16 1i8eA6 CYS 12 HB2 0.04 0.02 0.13 -0.04 2.97 3.12 1i8eA6 CYS 12 HB3 0.03 0.07 0.09 -0.04 2.97 3.12