============================================================================= 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 -6.612 5.178 4.307 -99.200 -91.000 TYR 10 0.840 -6.915 7.575 -7.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA9 CYS 2 H -0.02 0.12 0.01 -0.55 8.50 8.06 1i8eA9 CYS 2 HA -0.12 0.17 -0.12 -0.75 4.58 3.75 1i8eA9 CYS 2 HB2 -0.14 0.00 0.04 -0.04 2.97 2.84 1i8eA9 CYS 2 HB3 -0.14 -0.03 0.05 -0.04 2.97 2.81 1i8eA9 TYR 3 H -0.03 0.21 0.09 -0.55 8.29 8.01 1i8eA9 TYR 3 HA -0.03 0.20 0.58 -0.75 4.56 4.56 1i8eA9 TYR 3 HB2 -0.04 -0.04 -0.19 -0.04 3.06 2.75 1i8eA9 TYR 3 HB3 -0.04 -0.02 -0.10 -0.04 2.98 2.79 1i8eA9 TYR 3 HD2 -0.02 -0.09 -0.04 -0.04 7.15 6.96 1i8eA9 TYR 3 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.78 1i8eA9 CYS 4 H 0.27 0.18 0.01 -0.55 8.50 8.42 1i8eA9 CYS 4 HA 0.03 0.36 0.88 -0.75 4.58 5.10 1i8eA9 CYS 4 HB2 0.10 -0.05 0.16 -0.04 2.97 3.14 1i8eA9 CYS 4 HB3 0.04 0.02 0.23 -0.04 2.97 3.22 1i8eA9 SER 5 H 0.00 0.17 -0.17 -0.55 8.46 7.92 1i8eA9 SER 5 HA -0.02 0.10 0.49 -0.75 4.49 4.31 1i8eA9 SER 5 HB2 -0.02 0.02 0.02 -0.04 3.95 3.93 1i8eA9 SER 5 HB3 -0.01 0.04 0.00 -0.04 3.93 3.92 1i8eA9 LEU 6 H -0.01 0.16 0.12 -0.55 8.37 8.10 1i8eA9 LEU 6 HA 0.00 0.19 0.65 -0.75 4.35 4.45 1i8eA9 LEU 6 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.75 1i8eA9 LEU 6 HB3 -0.00 0.03 0.24 -0.04 1.64 1.86 1i8eA9 LEU 6 HG -0.01 0.02 -0.03 -0.04 1.64 1.59 1i8eA9 LEU 6 HD13 -0.01 0.00 0.05 -0.04 0.93 0.93 1i8eA9 LEU 6 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 1i8eA9 ARG 7 H -0.00 0.05 -0.58 -0.55 8.46 7.37 1i8eA9 ARG 7 HA 0.00 0.19 0.59 -0.75 4.34 4.37 1i8eA9 ARG 7 HB2 -0.00 0.03 0.13 -0.04 1.90 2.01 1i8eA9 ARG 7 HB3 -0.00 0.10 -0.21 -0.04 1.80 1.65 1i8eA9 ARG 7 HG2 -0.01 0.03 -0.12 -0.04 1.67 1.53 1i8eA9 ARG 7 HG3 -0.01 -0.18 -0.19 -0.04 1.67 1.24 1i8eA9 ARG 7 HD2 -0.01 0.06 -0.16 -0.04 3.22 3.07 1i8eA9 ARG 7 HD3 -0.01 0.01 -0.12 -0.04 3.22 3.05 1i8eA9 GLY 8 H 0.00 0.05 0.11 -0.55 8.43 8.04 1i8eA9 GLY 8 HA2 0.02 0.04 0.26 -0.51 4.01 3.82 1i8eA9 GLY 8 HA3 0.00 0.22 0.85 -0.51 4.01 4.58 1i8eA9 ASP 9 H -0.02 0.11 0.23 -0.55 8.40 8.18 1i8eA9 ASP 9 HA -0.23 0.19 0.91 -0.75 4.63 4.75 1i8eA9 ASP 9 HB2 -0.08 -0.05 -0.20 -0.04 2.71 2.34 1i8eA9 ASP 9 HB3 -0.08 -0.09 0.05 -0.04 2.70 2.54 1i8eA9 CYS 10 H -0.50 0.04 0.27 -0.55 8.50 7.76 1i8eA9 CYS 10 HA 0.01 0.04 0.25 -0.75 4.58 4.13 1i8eA9 CYS 10 HB2 0.10 -0.07 -0.40 -0.04 2.97 2.56 1i8eA9 CYS 10 HB3 0.13 -0.01 0.14 -0.04 2.97 3.18 1i8eA9 TYR 11 H -0.43 0.17 0.26 -0.55 8.29 7.75 1i8eA9 TYR 11 HA -0.02 0.12 0.39 -0.75 4.56 4.29 1i8eA9 TYR 11 HB2 -0.01 0.00 0.07 -0.04 3.06 3.08 1i8eA9 TYR 11 HB3 -0.00 0.23 -0.14 -0.04 2.98 3.03 1i8eA9 TYR 11 HD2 -0.00 0.02 -0.36 -0.04 7.15 6.76 1i8eA9 TYR 11 HE2 0.00 0.04 -0.05 -0.04 6.85 6.80 1i8eA9 CYS 12 H 0.13 0.22 0.04 -0.55 8.50 8.35 1i8eA9 CYS 12 HA -0.01 0.22 0.73 -0.75 4.58 4.76 1i8eA9 CYS 12 HB2 -0.05 0.03 -0.01 -0.04 2.97 2.90 1i8eA9 CYS 12 HB3 0.01 0.03 0.10 -0.04 2.97 3.08