============================================================================= 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 -7.352 2.438 3.254 -99.200 -91.000 TYR 10 0.840 -7.572 6.821 -6.905 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA14 CYS 2 H -0.01 0.11 0.04 -0.55 8.50 8.09 1i8eA14 CYS 2 HA -0.03 0.13 -0.13 -0.75 4.58 3.80 1i8eA14 CYS 2 HB2 -0.02 0.00 -0.00 -0.04 2.97 2.91 1i8eA14 CYS 2 HB3 -0.02 0.01 -0.20 -0.04 2.97 2.71 1i8eA14 TYR 3 H -0.02 0.27 0.14 -0.55 8.29 8.14 1i8eA14 TYR 3 HA -0.04 0.17 0.72 -0.75 4.56 4.66 1i8eA14 TYR 3 HB2 -0.07 0.02 -0.26 -0.04 3.06 2.71 1i8eA14 TYR 3 HB3 -0.09 -0.09 -0.05 -0.04 2.98 2.71 1i8eA14 TYR 3 HD2 -0.03 -0.01 -0.16 -0.04 7.15 6.90 1i8eA14 TYR 3 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.77 1i8eA14 CYS 4 H 0.11 0.20 -0.00 -0.55 8.50 8.26 1i8eA14 CYS 4 HA 0.08 0.36 0.78 -0.75 4.58 5.05 1i8eA14 CYS 4 HB2 0.02 -0.07 0.13 -0.04 2.97 3.02 1i8eA14 CYS 4 HB3 0.05 0.06 0.23 -0.04 2.97 3.27 1i8eA14 SER 5 H 0.07 0.10 -0.15 -0.55 8.46 7.93 1i8eA14 SER 5 HA 0.05 0.14 0.49 -0.75 4.49 4.42 1i8eA14 SER 5 HB2 -0.03 -0.19 0.12 -0.04 3.95 3.82 1i8eA14 SER 5 HB3 -0.06 -0.04 0.20 -0.04 3.93 3.99 1i8eA14 LEU 6 H -0.00 0.07 0.18 -0.55 8.37 8.07 1i8eA14 LEU 6 HA 0.02 0.28 0.74 -0.75 4.35 4.63 1i8eA14 LEU 6 HB2 0.00 -0.07 0.12 -0.04 1.64 1.66 1i8eA14 LEU 6 HB3 0.01 0.05 0.04 -0.04 1.64 1.69 1i8eA14 LEU 6 HG 0.02 0.02 -0.16 -0.04 1.64 1.49 1i8eA14 LEU 6 HD13 0.01 -0.00 0.00 -0.04 0.93 0.90 1i8eA14 LEU 6 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 1i8eA14 ARG 7 H -0.01 -0.10 0.04 -0.55 8.46 7.85 1i8eA14 ARG 7 HA 0.00 0.15 0.50 -0.75 4.34 4.24 1i8eA14 ARG 7 HB2 -0.01 -0.17 0.14 -0.04 1.90 1.83 1i8eA14 ARG 7 HB3 -0.00 0.09 0.04 -0.04 1.80 1.88 1i8eA14 ARG 7 HG2 -0.02 0.08 0.04 -0.04 1.67 1.73 1i8eA14 ARG 7 HG3 -0.02 -0.12 0.09 -0.04 1.67 1.58 1i8eA14 ARG 7 HD2 -0.03 0.06 0.03 -0.04 3.22 3.24 1i8eA14 ARG 7 HD3 -0.05 0.04 0.04 -0.04 3.22 3.21 1i8eA14 GLY 8 H 0.01 -0.14 -0.00 -0.55 8.43 7.76 1i8eA14 GLY 8 HA2 0.06 0.17 0.23 -0.51 4.01 3.95 1i8eA14 GLY 8 HA3 0.06 0.05 0.32 -0.51 4.01 3.93 1i8eA14 ASP 9 H 0.03 -0.05 0.03 -0.55 8.40 7.85 1i8eA14 ASP 9 HA -0.06 0.19 0.89 -0.75 4.63 4.90 1i8eA14 ASP 9 HB2 -0.04 -0.19 0.15 -0.04 2.71 2.58 1i8eA14 ASP 9 HB3 -0.07 0.18 0.04 -0.04 2.70 2.81 1i8eA14 CYS 10 H -0.28 0.00 0.25 -0.55 8.50 7.93 1i8eA14 CYS 10 HA 0.06 0.02 0.20 -0.75 4.58 4.10 1i8eA14 CYS 10 HB2 0.17 -0.04 -0.55 -0.04 2.97 2.51 1i8eA14 CYS 10 HB3 0.15 -0.03 0.14 -0.04 2.97 3.19 1i8eA14 TYR 11 H -0.32 0.19 0.33 -0.55 8.29 7.94 1i8eA14 TYR 11 HA 0.02 0.12 0.43 -0.75 4.56 4.37 1i8eA14 TYR 11 HB2 0.01 -0.03 0.15 -0.04 3.06 3.15 1i8eA14 TYR 11 HB3 0.01 0.24 -0.11 -0.04 2.98 3.08 1i8eA14 TYR 11 HD2 0.02 0.16 -0.27 -0.04 7.15 7.01 1i8eA14 TYR 11 HE2 0.01 0.14 0.01 -0.04 6.85 6.97 1i8eA14 CYS 12 H 0.22 0.21 0.08 -0.55 8.50 8.47 1i8eA14 CYS 12 HA -0.02 0.23 0.69 -0.75 4.58 4.73 1i8eA14 CYS 12 HB2 0.08 0.01 0.12 -0.04 2.97 3.14 1i8eA14 CYS 12 HB3 0.05 0.05 0.09 -0.04 2.97 3.13