============================================================================= 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 -4.182 3.284 3.571 -99.200 -91.000 TYR 10 0.840 -7.014 7.665 -7.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA5 CYS 2 H 0.01 0.10 0.02 -0.55 8.50 8.08 1i8eA5 CYS 2 HA -0.02 0.17 -0.08 -0.75 4.58 3.89 1i8eA5 CYS 2 HB2 0.03 -0.01 0.03 -0.04 2.97 2.97 1i8eA5 CYS 2 HB3 0.05 -0.03 0.07 -0.04 2.97 3.01 1i8eA5 TYR 3 H 0.03 0.23 0.12 -0.55 8.29 8.12 1i8eA5 TYR 3 HA -0.02 0.18 0.65 -0.75 4.56 4.62 1i8eA5 TYR 3 HB2 -0.03 0.05 -0.33 -0.04 3.06 2.71 1i8eA5 TYR 3 HB3 -0.04 -0.05 -0.12 -0.04 2.98 2.73 1i8eA5 TYR 3 HD2 -0.02 0.02 -0.11 -0.04 7.15 7.01 1i8eA5 TYR 3 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1i8eA5 CYS 4 H -1.18 0.18 0.04 -0.55 8.50 6.99 1i8eA5 CYS 4 HA -0.17 0.34 0.75 -0.75 4.58 4.75 1i8eA5 CYS 4 HB2 -0.51 -0.06 0.22 -0.04 2.97 2.57 1i8eA5 CYS 4 HB3 -0.23 0.07 0.22 -0.04 2.97 2.99 1i8eA5 SER 5 H -0.05 0.23 0.01 -0.55 8.46 8.10 1i8eA5 SER 5 HA 0.08 0.12 0.43 -0.75 4.49 4.37 1i8eA5 SER 5 HB2 -0.00 -0.16 0.15 -0.04 3.95 3.90 1i8eA5 SER 5 HB3 0.03 -0.09 0.20 -0.04 3.93 4.03 1i8eA5 LEU 6 H 0.02 0.09 0.17 -0.55 8.37 8.11 1i8eA5 LEU 6 HA -0.00 0.25 0.68 -0.75 4.35 4.53 1i8eA5 LEU 6 HB2 0.02 -0.06 0.12 -0.04 1.64 1.68 1i8eA5 LEU 6 HB3 0.01 0.05 0.06 -0.04 1.64 1.71 1i8eA5 LEU 6 HG 0.01 0.03 -0.14 -0.04 1.64 1.50 1i8eA5 LEU 6 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 1i8eA5 LEU 6 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 1i8eA5 ARG 7 H 0.00 -0.08 -0.01 -0.55 8.46 7.82 1i8eA5 ARG 7 HA 0.00 0.14 0.49 -0.75 4.34 4.22 1i8eA5 ARG 7 HB2 -0.00 -0.15 0.13 -0.04 1.90 1.83 1i8eA5 ARG 7 HB3 0.00 0.08 0.04 -0.04 1.80 1.88 1i8eA5 ARG 7 HG2 0.00 0.08 0.03 -0.04 1.67 1.75 1i8eA5 ARG 7 HG3 0.01 -0.13 0.09 -0.04 1.67 1.60 1i8eA5 ARG 7 HD2 -0.00 0.06 0.03 -0.04 3.22 3.27 1i8eA5 ARG 7 HD3 0.01 0.03 0.04 -0.04 3.22 3.26 1i8eA5 GLY 8 H -0.01 -0.15 -0.02 -0.55 8.43 7.71 1i8eA5 GLY 8 HA2 0.01 0.14 0.18 -0.51 4.01 3.83 1i8eA5 GLY 8 HA3 0.02 0.08 0.38 -0.51 4.01 3.97 1i8eA5 ASP 9 H -0.03 -0.02 0.08 -0.55 8.40 7.88 1i8eA5 ASP 9 HA -0.16 0.21 0.92 -0.75 4.63 4.85 1i8eA5 ASP 9 HB2 -0.08 -0.05 0.04 -0.04 2.71 2.58 1i8eA5 ASP 9 HB3 -0.07 -0.12 0.19 -0.04 2.70 2.66 1i8eA5 CYS 10 H -0.40 0.05 0.18 -0.55 8.50 7.78 1i8eA5 CYS 10 HA -0.09 0.03 0.11 -0.75 4.58 3.88 1i8eA5 CYS 10 HB2 0.11 -0.03 -0.46 -0.04 2.97 2.55 1i8eA5 CYS 10 HB3 0.09 -0.02 0.10 -0.04 2.97 3.10 1i8eA5 TYR 11 H -0.39 0.17 0.20 -0.55 8.29 7.71 1i8eA5 TYR 11 HA -0.00 0.13 0.35 -0.75 4.56 4.29 1i8eA5 TYR 11 HB2 -0.00 -0.12 0.14 -0.04 3.06 3.03 1i8eA5 TYR 11 HB3 -0.01 0.26 -0.15 -0.04 2.98 3.04 1i8eA5 TYR 11 HD2 -0.00 -0.08 -0.28 -0.04 7.15 6.75 1i8eA5 TYR 11 HE2 -0.00 0.10 -0.05 -0.04 6.85 6.86 1i8eA5 CYS 12 H 0.27 0.16 0.05 -0.55 8.50 8.43 1i8eA5 CYS 12 HA -0.01 0.23 0.72 -0.75 4.58 4.77 1i8eA5 CYS 12 HB2 0.10 0.02 0.11 -0.04 2.97 3.15 1i8eA5 CYS 12 HB3 0.05 0.05 0.08 -0.04 2.97 3.11