============================================================================= 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 -7.604 1.972 2.813 -99.200 -91.000 TYR 10 0.840 -8.105 6.405 -6.527 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA1 CYS 2 H 0.03 0.11 0.06 -0.55 8.50 8.15 1i8eA1 CYS 2 HA -0.02 0.18 0.17 -0.75 4.58 4.16 1i8eA1 CYS 2 HB2 -0.01 -0.01 0.10 -0.04 2.97 3.01 1i8eA1 CYS 2 HB3 -0.03 -0.01 -0.07 -0.04 2.97 2.83 1i8eA1 TYR 3 H -0.07 0.33 0.22 -0.55 8.29 8.22 1i8eA1 TYR 3 HA -0.07 0.17 0.74 -0.75 4.56 4.65 1i8eA1 TYR 3 HB2 -0.10 0.03 -0.26 -0.04 3.06 2.70 1i8eA1 TYR 3 HB3 -0.13 -0.10 -0.03 -0.04 2.98 2.68 1i8eA1 TYR 3 HD2 -0.05 -0.02 -0.18 -0.04 7.15 6.86 1i8eA1 TYR 3 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.75 1i8eA1 CYS 4 H -0.14 0.20 -0.01 -0.55 8.50 8.00 1i8eA1 CYS 4 HA 0.02 0.32 0.78 -0.75 4.58 4.95 1i8eA1 CYS 4 HB2 -0.06 -0.07 0.06 -0.04 2.97 2.85 1i8eA1 CYS 4 HB3 -0.01 0.04 0.24 -0.04 2.97 3.20 1i8eA1 SER 5 H 0.10 0.07 -0.12 -0.55 8.46 7.96 1i8eA1 SER 5 HA 0.13 0.14 0.50 -0.75 4.49 4.50 1i8eA1 SER 5 HB2 0.00 -0.24 0.15 -0.04 3.95 3.82 1i8eA1 SER 5 HB3 -0.01 -0.01 0.19 -0.04 3.93 4.07 1i8eA1 LEU 6 H 0.02 0.12 0.14 -0.55 8.37 8.10 1i8eA1 LEU 6 HA 0.02 0.27 0.75 -0.75 4.35 4.64 1i8eA1 LEU 6 HB2 0.02 -0.06 0.12 -0.04 1.64 1.68 1i8eA1 LEU 6 HB3 0.01 0.03 0.18 -0.04 1.64 1.83 1i8eA1 LEU 6 HG 0.03 0.05 -0.18 -0.04 1.64 1.49 1i8eA1 LEU 6 HD13 0.02 -0.00 0.01 -0.04 0.93 0.91 1i8eA1 LEU 6 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 1i8eA1 ARG 7 H 0.01 -0.12 -0.23 -0.55 8.46 7.57 1i8eA1 ARG 7 HA 0.01 0.27 0.90 -0.75 4.34 4.77 1i8eA1 ARG 7 HB2 -0.00 -0.19 0.15 -0.04 1.90 1.82 1i8eA1 ARG 7 HB3 0.00 0.08 0.02 -0.04 1.80 1.87 1i8eA1 ARG 7 HG2 -0.01 0.05 -0.03 -0.04 1.67 1.65 1i8eA1 ARG 7 HG3 0.00 0.15 -0.20 -0.04 1.67 1.58 1i8eA1 ARG 7 HD2 -0.01 0.10 -0.03 -0.04 3.22 3.24 1i8eA1 ARG 7 HD3 0.00 -0.27 -0.11 -0.04 3.22 2.80 1i8eA1 GLY 8 H 0.02 -0.10 0.11 -0.55 8.43 7.92 1i8eA1 GLY 8 HA2 0.06 0.21 0.48 -0.51 4.01 4.25 1i8eA1 GLY 8 HA3 0.06 0.04 0.29 -0.51 4.01 3.89 1i8eA1 ASP 9 H 0.02 -0.10 0.08 -0.55 8.40 7.86 1i8eA1 ASP 9 HA -0.18 0.21 0.93 -0.75 4.63 4.83 1i8eA1 ASP 9 HB2 -0.03 -0.24 0.15 -0.04 2.71 2.56 1i8eA1 ASP 9 HB3 -0.12 0.15 0.02 -0.04 2.70 2.70 1i8eA1 CYS 10 H -0.58 0.04 0.22 -0.55 8.50 7.63 1i8eA1 CYS 10 HA -0.03 0.04 0.39 -0.75 4.58 4.23 1i8eA1 CYS 10 HB2 0.09 -0.05 -0.56 -0.04 2.97 2.40 1i8eA1 CYS 10 HB3 0.09 -0.03 0.18 -0.04 2.97 3.16 1i8eA1 TYR 11 H -0.43 0.24 0.33 -0.55 8.29 7.88 1i8eA1 TYR 11 HA 0.02 0.11 0.45 -0.75 4.56 4.39 1i8eA1 TYR 11 HB2 0.01 -0.03 0.16 -0.04 3.06 3.17 1i8eA1 TYR 11 HB3 0.02 0.22 -0.12 -0.04 2.98 3.06 1i8eA1 TYR 11 HD2 0.02 0.16 -0.31 -0.04 7.15 6.99 1i8eA1 TYR 11 HE2 0.02 0.16 0.03 -0.04 6.85 7.02 1i8eA1 CYS 12 H 0.27 0.20 0.08 -0.55 8.50 8.51 1i8eA1 CYS 12 HA 0.08 0.26 0.82 -0.75 4.58 4.99 1i8eA1 CYS 12 HB2 0.08 0.03 0.09 -0.04 2.97 3.12 1i8eA1 CYS 12 HB3 0.06 0.05 0.08 -0.04 2.97 3.12