============================================================================= 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 -3.396 4.510 3.590 -99.200 -91.000 TYR 10 0.840 -6.796 7.918 -7.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA11 CYS 2 H 0.03 0.11 -0.02 -0.55 8.50 8.07 1i8eA11 CYS 2 HA -0.01 0.24 -0.06 -0.75 4.58 4.00 1i8eA11 CYS 2 HB2 0.03 -0.01 0.01 -0.04 2.97 2.96 1i8eA11 CYS 2 HB3 0.06 -0.01 0.06 -0.04 2.97 3.05 1i8eA11 TYR 3 H 0.05 0.23 0.10 -0.55 8.29 8.12 1i8eA11 TYR 3 HA -0.01 0.19 0.62 -0.75 4.56 4.61 1i8eA11 TYR 3 HB2 -0.02 0.02 -0.34 -0.04 3.06 2.67 1i8eA11 TYR 3 HB3 -0.03 -0.03 -0.16 -0.04 2.98 2.72 1i8eA11 TYR 3 HD2 -0.01 0.07 -0.10 -0.04 7.15 7.07 1i8eA11 TYR 3 HE2 -0.00 0.03 0.00 -0.04 6.85 6.84 1i8eA11 CYS 4 H -1.16 0.17 0.05 -0.55 8.50 7.02 1i8eA11 CYS 4 HA -0.13 0.31 0.56 -0.75 4.58 4.56 1i8eA11 CYS 4 HB2 -0.51 -0.06 0.24 -0.04 2.97 2.61 1i8eA11 CYS 4 HB3 -0.15 0.08 0.22 -0.04 2.97 3.07 1i8eA11 SER 5 H -0.03 0.25 0.05 -0.55 8.46 8.19 1i8eA11 SER 5 HA 0.07 0.13 0.43 -0.75 4.49 4.37 1i8eA11 SER 5 HB2 -0.01 0.00 0.14 -0.04 3.95 4.03 1i8eA11 SER 5 HB3 0.01 -0.21 0.21 -0.04 3.93 3.90 1i8eA11 LEU 6 H 0.01 0.12 0.18 -0.55 8.37 8.14 1i8eA11 LEU 6 HA 0.00 0.26 0.75 -0.75 4.35 4.60 1i8eA11 LEU 6 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 1i8eA11 LEU 6 HB3 0.01 0.04 0.06 -0.04 1.64 1.72 1i8eA11 LEU 6 HG 0.00 -0.11 0.07 -0.04 1.64 1.56 1i8eA11 LEU 6 HD13 0.00 0.02 -0.06 -0.04 0.93 0.85 1i8eA11 LEU 6 HD23 0.01 0.01 0.06 -0.04 0.89 0.93 1i8eA11 ARG 7 H -0.00 -0.01 0.02 -0.55 8.46 7.91 1i8eA11 ARG 7 HA -0.00 0.15 0.47 -0.75 4.34 4.20 1i8eA11 ARG 7 HB2 -0.01 0.05 0.10 -0.04 1.90 2.00 1i8eA11 ARG 7 HB3 -0.01 -0.10 0.12 -0.04 1.80 1.78 1i8eA11 ARG 7 HG2 -0.01 0.07 -0.16 -0.04 1.67 1.53 1i8eA11 ARG 7 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.58 1i8eA11 ARG 7 HD2 -0.03 -0.02 -0.61 -0.04 3.22 2.51 1i8eA11 ARG 7 HD3 -0.05 0.06 -0.22 -0.04 3.22 2.97 1i8eA11 GLY 8 H -0.01 -0.07 -0.59 -0.55 8.43 7.21 1i8eA11 GLY 8 HA2 0.00 0.07 0.16 -0.51 4.01 3.73 1i8eA11 GLY 8 HA3 0.00 0.22 0.87 -0.51 4.01 4.59 1i8eA11 ASP 9 H -0.04 -0.03 0.02 -0.55 8.40 7.80 1i8eA11 ASP 9 HA -0.16 0.24 0.87 -0.75 4.63 4.82 1i8eA11 ASP 9 HB2 -0.09 -0.09 -0.04 -0.04 2.71 2.45 1i8eA11 ASP 9 HB3 -0.12 0.04 0.13 -0.04 2.70 2.71 1i8eA11 CYS 10 H -0.42 0.04 0.15 -0.55 8.50 7.72 1i8eA11 CYS 10 HA -0.11 -0.00 0.03 -0.75 4.58 3.75 1i8eA11 CYS 10 HB2 0.10 -0.03 -0.44 -0.04 2.97 2.56 1i8eA11 CYS 10 HB3 0.08 -0.01 0.08 -0.04 2.97 3.08 1i8eA11 TYR 11 H -0.41 0.15 0.15 -0.55 8.29 7.63 1i8eA11 TYR 11 HA -0.01 0.15 0.32 -0.75 4.56 4.27 1i8eA11 TYR 11 HB2 -0.00 -0.13 0.13 -0.04 3.06 3.02 1i8eA11 TYR 11 HB3 -0.02 0.25 -0.16 -0.04 2.98 3.01 1i8eA11 TYR 11 HD2 -0.01 -0.08 -0.29 -0.04 7.15 6.73 1i8eA11 TYR 11 HE2 -0.00 0.07 -0.07 -0.04 6.85 6.81 1i8eA11 CYS 12 H 0.28 0.16 0.04 -0.55 8.50 8.43 1i8eA11 CYS 12 HA 0.00 0.19 0.59 -0.75 4.58 4.61 1i8eA11 CYS 12 HB2 0.11 0.00 0.12 -0.04 2.97 3.16 1i8eA11 CYS 12 HB3 0.08 0.04 0.09 -0.04 2.97 3.14