============================================================================= 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 -6.086 2.537 3.423 -99.200 -91.000 TYR 10 0.840 -7.493 6.918 -6.982 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA13 CYS 2 H 0.04 0.11 -0.01 -0.55 8.50 8.10 1i8eA13 CYS 2 HA 0.02 0.01 -0.34 -0.75 4.58 3.51 1i8eA13 CYS 2 HB2 0.04 0.00 0.03 -0.04 2.97 3.01 1i8eA13 CYS 2 HB3 0.03 0.01 -0.08 -0.04 2.97 2.89 1i8eA13 TYR 3 H 0.00 0.27 0.13 -0.55 8.29 8.14 1i8eA13 TYR 3 HA -0.04 0.18 0.71 -0.75 4.56 4.66 1i8eA13 TYR 3 HB2 -0.05 0.04 -0.32 -0.04 3.06 2.70 1i8eA13 TYR 3 HB3 -0.07 -0.08 -0.06 -0.04 2.98 2.73 1i8eA13 TYR 3 HD2 -0.03 -0.00 -0.17 -0.04 7.15 6.91 1i8eA13 TYR 3 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.74 1i8eA13 CYS 4 H -0.63 0.20 0.01 -0.55 8.50 7.53 1i8eA13 CYS 4 HA -0.06 0.35 0.76 -0.75 4.58 4.87 1i8eA13 CYS 4 HB2 -0.24 -0.06 0.17 -0.04 2.97 2.80 1i8eA13 CYS 4 HB3 -0.11 0.06 0.22 -0.04 2.97 3.10 1i8eA13 SER 5 H 0.05 0.14 -0.15 -0.55 8.46 7.95 1i8eA13 SER 5 HA 0.15 0.14 0.45 -0.75 4.49 4.47 1i8eA13 SER 5 HB2 0.12 0.07 0.06 -0.04 3.95 4.16 1i8eA13 SER 5 HB3 0.03 -0.22 0.13 -0.04 3.93 3.83 1i8eA13 LEU 6 H 0.04 0.12 0.18 -0.55 8.37 8.17 1i8eA13 LEU 6 HA 0.02 0.28 0.78 -0.75 4.35 4.67 1i8eA13 LEU 6 HB2 0.02 -0.04 0.11 -0.04 1.64 1.70 1i8eA13 LEU 6 HB3 0.01 0.05 0.12 -0.04 1.64 1.78 1i8eA13 LEU 6 HG 0.03 -0.01 -0.18 -0.04 1.64 1.43 1i8eA13 LEU 6 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1i8eA13 LEU 6 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 1i8eA13 ARG 7 H 0.02 -0.04 0.01 -0.55 8.46 7.90 1i8eA13 ARG 7 HA 0.01 0.21 0.63 -0.75 4.34 4.44 1i8eA13 ARG 7 HB2 0.01 -0.08 0.04 -0.04 1.90 1.83 1i8eA13 ARG 7 HB3 0.01 0.07 0.10 -0.04 1.80 1.94 1i8eA13 ARG 7 HG2 0.00 0.05 0.02 -0.04 1.67 1.71 1i8eA13 ARG 7 HG3 0.01 0.09 -0.04 -0.04 1.67 1.68 1i8eA13 ARG 7 HD2 0.01 0.09 0.02 -0.04 3.22 3.30 1i8eA13 ARG 7 HD3 0.02 -0.21 0.05 -0.04 3.22 3.04 1i8eA13 GLY 8 H 0.02 -0.02 -0.34 -0.55 8.43 7.54 1i8eA13 GLY 8 HA2 0.04 0.08 0.15 -0.51 4.01 3.77 1i8eA13 GLY 8 HA3 0.04 0.22 0.80 -0.51 4.01 4.56 1i8eA13 ASP 9 H -0.00 -0.20 -0.00 -0.55 8.40 7.65 1i8eA13 ASP 9 HA -0.20 0.12 0.60 -0.75 4.63 4.39 1i8eA13 ASP 9 HB2 -0.02 -0.23 0.17 -0.04 2.71 2.59 1i8eA13 ASP 9 HB3 -0.15 0.13 0.15 -0.04 2.70 2.79 1i8eA13 CYS 10 H -0.52 -0.00 0.25 -0.55 8.50 7.67 1i8eA13 CYS 10 HA -0.05 0.02 0.14 -0.75 4.58 3.93 1i8eA13 CYS 10 HB2 0.11 0.02 -0.49 -0.04 2.97 2.56 1i8eA13 CYS 10 HB3 0.10 -0.03 0.14 -0.04 2.97 3.14 1i8eA13 TYR 11 H -0.40 0.19 0.30 -0.55 8.29 7.83 1i8eA13 TYR 11 HA 0.01 0.13 0.41 -0.75 4.56 4.35 1i8eA13 TYR 11 HB2 0.01 -0.05 0.15 -0.04 3.06 3.13 1i8eA13 TYR 11 HB3 0.01 0.26 -0.11 -0.04 2.98 3.10 1i8eA13 TYR 11 HD2 0.01 0.06 -0.29 -0.04 7.15 6.89 1i8eA13 TYR 11 HE2 0.01 0.11 -0.03 -0.04 6.85 6.90 1i8eA13 CYS 12 H 0.27 0.22 0.08 -0.55 8.50 8.52 1i8eA13 CYS 12 HA 0.04 0.24 0.67 -0.75 4.58 4.77 1i8eA13 CYS 12 HB2 0.10 0.00 0.13 -0.04 2.97 3.16 1i8eA13 CYS 12 HB3 0.08 0.05 0.10 -0.04 2.97 3.15