============================================================================= 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 -4.129 4.683 4.133 -99.200 -91.000 TYR 10 0.840 -7.153 7.597 -7.137 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA7 CYS 2 H 0.02 0.11 -0.01 -0.55 8.50 8.07 1i8eA7 CYS 2 HA -0.01 0.17 -0.10 -0.75 4.58 3.88 1i8eA7 CYS 2 HB2 0.02 -0.02 0.02 -0.04 2.97 2.96 1i8eA7 CYS 2 HB3 0.07 -0.00 0.07 -0.04 2.97 3.07 1i8eA7 TYR 3 H 0.05 0.22 0.11 -0.55 8.29 8.12 1i8eA7 TYR 3 HA -0.01 0.20 0.63 -0.75 4.56 4.62 1i8eA7 TYR 3 HB2 -0.03 -0.04 -0.33 -0.04 3.06 2.62 1i8eA7 TYR 3 HB3 -0.03 -0.03 -0.18 -0.04 2.98 2.71 1i8eA7 TYR 3 HD2 -0.01 0.12 -0.04 -0.04 7.15 7.18 1i8eA7 TYR 3 HE2 -0.00 0.02 -0.00 -0.04 6.85 6.82 1i8eA7 CYS 4 H -0.59 0.18 0.04 -0.55 8.50 7.57 1i8eA7 CYS 4 HA -0.06 0.35 0.71 -0.75 4.58 4.82 1i8eA7 CYS 4 HB2 -0.28 -0.06 0.23 -0.04 2.97 2.81 1i8eA7 CYS 4 HB3 -0.09 0.07 0.23 -0.04 2.97 3.13 1i8eA7 SER 5 H -0.00 0.24 -0.03 -0.55 8.46 8.12 1i8eA7 SER 5 HA 0.06 0.13 0.43 -0.75 4.49 4.36 1i8eA7 SER 5 HB2 0.02 -0.15 0.22 -0.04 3.95 4.00 1i8eA7 SER 5 HB3 0.04 0.07 0.05 -0.04 3.93 4.05 1i8eA7 LEU 6 H 0.02 0.11 0.19 -0.55 8.37 8.13 1i8eA7 LEU 6 HA 0.01 0.27 0.76 -0.75 4.35 4.63 1i8eA7 LEU 6 HB2 0.01 -0.05 0.14 -0.04 1.64 1.70 1i8eA7 LEU 6 HB3 0.01 0.05 0.03 -0.04 1.64 1.69 1i8eA7 LEU 6 HG 0.01 0.05 -0.11 -0.04 1.64 1.55 1i8eA7 LEU 6 HD13 0.01 0.00 0.01 -0.04 0.93 0.91 1i8eA7 LEU 6 HD23 0.01 0.01 0.05 -0.04 0.89 0.92 1i8eA7 ARG 7 H 0.00 -0.01 0.06 -0.55 8.46 7.95 1i8eA7 ARG 7 HA 0.00 0.15 0.47 -0.75 4.34 4.21 1i8eA7 ARG 7 HB2 -0.00 0.07 0.11 -0.04 1.90 2.04 1i8eA7 ARG 7 HB3 -0.00 -0.05 0.13 -0.04 1.80 1.83 1i8eA7 ARG 7 HG2 -0.01 -0.14 -0.21 -0.04 1.67 1.27 1i8eA7 ARG 7 HG3 -0.01 0.07 -0.17 -0.04 1.67 1.52 1i8eA7 ARG 7 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.15 1i8eA7 ARG 7 HD3 -0.01 0.05 0.01 -0.04 3.22 3.23 1i8eA7 GLY 8 H 0.00 -0.07 -0.61 -0.55 8.43 7.21 1i8eA7 GLY 8 HA2 0.02 0.08 0.14 -0.51 4.01 3.74 1i8eA7 GLY 8 HA3 0.02 0.21 0.84 -0.51 4.01 4.58 1i8eA7 ASP 9 H -0.02 -0.16 -0.02 -0.55 8.40 7.65 1i8eA7 ASP 9 HA -0.12 0.19 0.75 -0.75 4.63 4.69 1i8eA7 ASP 9 HB2 -0.07 -0.07 0.04 -0.04 2.71 2.57 1i8eA7 ASP 9 HB3 -0.08 -0.02 0.14 -0.04 2.70 2.70 1i8eA7 CYS 10 H -0.34 0.03 0.17 -0.55 8.50 7.81 1i8eA7 CYS 10 HA -0.04 0.02 0.09 -0.75 4.58 3.90 1i8eA7 CYS 10 HB2 0.13 -0.01 -0.45 -0.04 2.97 2.61 1i8eA7 CYS 10 HB3 0.11 -0.01 0.09 -0.04 2.97 3.11 1i8eA7 TYR 11 H -0.37 0.13 0.18 -0.55 8.29 7.68 1i8eA7 TYR 11 HA 0.00 0.14 0.34 -0.75 4.56 4.28 1i8eA7 TYR 11 HB2 0.00 -0.05 0.13 -0.04 3.06 3.10 1i8eA7 TYR 11 HB3 -0.01 0.24 -0.16 -0.04 2.98 3.02 1i8eA7 TYR 11 HD2 -0.00 0.08 -0.28 -0.04 7.15 6.91 1i8eA7 TYR 11 HE2 0.00 0.08 -0.05 -0.04 6.85 6.84 1i8eA7 CYS 12 H 0.26 0.22 0.05 -0.55 8.50 8.48 1i8eA7 CYS 12 HA -0.02 0.23 0.69 -0.75 4.58 4.73 1i8eA7 CYS 12 HB2 0.09 -0.00 0.08 -0.04 2.97 3.10 1i8eA7 CYS 12 HB3 0.07 0.04 0.09 -0.04 2.97 3.13