============================================================================= 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 -6.638 5.791 4.422 -99.200 -91.000 TYR 10 0.840 -6.960 7.629 -7.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA10 CYS 2 H -0.04 0.12 -0.01 -0.55 8.50 8.03 1i8eA10 CYS 2 HA -0.15 0.19 -0.07 -0.75 4.58 3.79 1i8eA10 CYS 2 HB2 -0.13 -0.01 0.02 -0.04 2.97 2.81 1i8eA10 CYS 2 HB3 -0.39 -0.00 0.09 -0.04 2.97 2.62 1i8eA10 TYR 3 H -0.03 0.21 0.11 -0.55 8.29 8.03 1i8eA10 TYR 3 HA -0.02 0.20 0.64 -0.75 4.56 4.63 1i8eA10 TYR 3 HB2 -0.03 -0.05 -0.11 -0.04 3.06 2.82 1i8eA10 TYR 3 HB3 -0.02 0.01 -0.08 -0.04 2.98 2.85 1i8eA10 TYR 3 HD2 -0.01 -0.07 -0.07 -0.04 7.15 6.95 1i8eA10 TYR 3 HE2 -0.01 -0.02 -0.03 -0.04 6.85 6.75 1i8eA10 CYS 4 H 0.19 0.18 0.04 -0.55 8.50 8.36 1i8eA10 CYS 4 HA 0.03 0.34 0.74 -0.75 4.58 4.94 1i8eA10 CYS 4 HB2 0.08 -0.06 0.23 -0.04 2.97 3.17 1i8eA10 CYS 4 HB3 0.04 0.06 0.24 -0.04 2.97 3.28 1i8eA10 SER 5 H 0.01 0.23 -0.06 -0.55 8.46 8.09 1i8eA10 SER 5 HA 0.01 0.13 0.45 -0.75 4.49 4.32 1i8eA10 SER 5 HB2 -0.01 -0.22 0.21 -0.04 3.95 3.90 1i8eA10 SER 5 HB3 0.01 0.07 0.06 -0.04 3.93 4.02 1i8eA10 LEU 6 H -0.00 0.11 0.19 -0.55 8.37 8.12 1i8eA10 LEU 6 HA 0.00 0.27 0.79 -0.75 4.35 4.66 1i8eA10 LEU 6 HB2 -0.00 -0.04 0.13 -0.04 1.64 1.68 1i8eA10 LEU 6 HB3 0.00 0.05 0.07 -0.04 1.64 1.72 1i8eA10 LEU 6 HG -0.00 0.02 -0.18 -0.04 1.64 1.44 1i8eA10 LEU 6 HD13 -0.01 0.00 0.01 -0.04 0.93 0.90 1i8eA10 LEU 6 HD23 0.00 0.01 0.03 -0.04 0.89 0.90 1i8eA10 ARG 7 H -0.01 -0.02 0.05 -0.55 8.46 7.93 1i8eA10 ARG 7 HA 0.00 0.15 0.47 -0.75 4.34 4.21 1i8eA10 ARG 7 HB2 -0.00 0.06 0.10 -0.04 1.90 2.01 1i8eA10 ARG 7 HB3 -0.01 -0.10 0.13 -0.04 1.80 1.78 1i8eA10 ARG 7 HG2 -0.01 0.08 -0.16 -0.04 1.67 1.54 1i8eA10 ARG 7 HG3 -0.01 0.01 -0.04 -0.04 1.67 1.59 1i8eA10 ARG 7 HD2 -0.02 -0.03 -0.58 -0.04 3.22 2.55 1i8eA10 ARG 7 HD3 -0.03 0.05 -0.22 -0.04 3.22 2.97 1i8eA10 GLY 8 H -0.00 -0.08 -0.60 -0.55 8.43 7.20 1i8eA10 GLY 8 HA2 0.02 0.07 0.15 -0.51 4.01 3.74 1i8eA10 GLY 8 HA3 0.02 0.22 0.86 -0.51 4.01 4.60 1i8eA10 ASP 9 H -0.02 -0.05 -0.00 -0.55 8.40 7.79 1i8eA10 ASP 9 HA -0.17 0.22 0.89 -0.75 4.63 4.82 1i8eA10 ASP 9 HB2 -0.07 -0.10 -0.03 -0.04 2.71 2.47 1i8eA10 ASP 9 HB3 -0.10 0.05 0.11 -0.04 2.70 2.72 1i8eA10 CYS 10 H -0.43 0.03 0.17 -0.55 8.50 7.72 1i8eA10 CYS 10 HA 0.01 0.03 0.12 -0.75 4.58 3.99 1i8eA10 CYS 10 HB2 0.14 -0.03 -0.44 -0.04 2.97 2.59 1i8eA10 CYS 10 HB3 0.14 -0.01 0.10 -0.04 2.97 3.16 1i8eA10 TYR 11 H -0.41 0.14 0.19 -0.55 8.29 7.65 1i8eA10 TYR 11 HA -0.05 0.15 0.34 -0.75 4.56 4.24 1i8eA10 TYR 11 HB2 -0.02 -0.06 0.14 -0.04 3.06 3.07 1i8eA10 TYR 11 HB3 -0.02 0.25 -0.15 -0.04 2.98 3.02 1i8eA10 TYR 11 HD2 -0.01 0.03 -0.29 -0.04 7.15 6.85 1i8eA10 TYR 11 HE2 -0.00 0.08 -0.06 -0.04 6.85 6.82 1i8eA10 CYS 12 H 0.24 0.22 0.05 -0.55 8.50 8.46 1i8eA10 CYS 12 HA -0.05 0.22 0.68 -0.75 4.58 4.68 1i8eA10 CYS 12 HB2 0.04 -0.00 0.09 -0.04 2.97 3.06 1i8eA10 CYS 12 HB3 0.04 0.04 0.09 -0.04 2.97 3.10