============================================================================= 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 -11.257 4.349 0.362 -99.200 -91.000 TYR 10 0.840 -7.717 6.812 -6.989 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8eA4 CYS 2 H -0.34 0.08 0.09 -0.55 8.50 7.78 1i8eA4 CYS 2 HA -0.18 -0.06 0.12 -0.75 4.58 3.71 1i8eA4 CYS 2 HB2 -0.22 0.01 -0.05 -0.04 2.97 2.68 1i8eA4 CYS 2 HB3 -0.13 -0.07 -0.10 -0.04 2.97 2.61 1i8eA4 TYR 3 H -0.11 0.12 -0.12 -0.55 8.29 7.63 1i8eA4 TYR 3 HA -0.07 0.16 0.70 -0.75 4.56 4.60 1i8eA4 TYR 3 HB2 -0.23 -0.02 0.07 -0.04 3.06 2.83 1i8eA4 TYR 3 HB3 -0.11 -0.01 -0.06 -0.04 2.98 2.77 1i8eA4 TYR 3 HD2 -0.11 -0.03 -0.09 -0.04 7.15 6.88 1i8eA4 TYR 3 HE2 -0.05 -0.01 -0.04 -0.04 6.85 6.71 1i8eA4 CYS 4 H 0.01 0.24 -0.07 -0.55 8.50 8.13 1i8eA4 CYS 4 HA 0.03 0.31 0.76 -0.75 4.58 4.93 1i8eA4 CYS 4 HB2 -0.01 -0.08 -0.11 -0.04 2.97 2.72 1i8eA4 CYS 4 HB3 0.01 0.03 0.18 -0.04 2.97 3.14 1i8eA4 SER 5 H 0.04 0.49 0.15 -0.55 8.46 8.59 1i8eA4 SER 5 HA 0.02 0.20 0.93 -0.75 4.49 4.89 1i8eA4 SER 5 HB2 0.04 -0.03 -0.13 -0.04 3.95 3.79 1i8eA4 SER 5 HB3 0.02 -0.10 -0.04 -0.04 3.93 3.78 1i8eA4 LEU 6 H 0.02 0.20 0.10 -0.55 8.37 8.14 1i8eA4 LEU 6 HA 0.02 0.11 0.51 -0.75 4.35 4.24 1i8eA4 LEU 6 HB2 0.01 0.04 0.17 -0.04 1.64 1.83 1i8eA4 LEU 6 HB3 0.02 0.02 0.13 -0.04 1.64 1.76 1i8eA4 LEU 6 HG 0.01 -0.03 0.08 -0.04 1.64 1.66 1i8eA4 LEU 6 HD13 0.01 0.01 0.10 -0.04 0.93 1.01 1i8eA4 LEU 6 HD23 0.01 0.01 0.08 -0.04 0.89 0.95 1i8eA4 ARG 7 H 0.03 0.44 0.07 -0.55 8.46 8.45 1i8eA4 ARG 7 HA 0.02 0.15 0.62 -0.75 4.34 4.38 1i8eA4 ARG 7 HB2 0.01 0.11 -0.08 -0.04 1.90 1.90 1i8eA4 ARG 7 HB3 0.01 -0.14 -0.31 -0.04 1.80 1.33 1i8eA4 ARG 7 HG2 0.01 0.05 -0.33 -0.04 1.67 1.36 1i8eA4 ARG 7 HG3 0.00 0.02 -0.06 -0.04 1.67 1.59 1i8eA4 ARG 7 HD2 -0.01 0.03 -0.11 -0.04 3.22 3.09 1i8eA4 ARG 7 HD3 0.00 -0.01 -0.10 -0.04 3.22 3.07 1i8eA4 GLY 8 H 0.03 0.00 0.23 -0.55 8.43 8.15 1i8eA4 GLY 8 HA2 0.05 0.08 0.35 -0.51 4.01 3.97 1i8eA4 GLY 8 HA3 0.04 0.09 0.45 -0.51 4.01 4.07 1i8eA4 ASP 9 H 0.06 0.21 0.34 -0.55 8.40 8.46 1i8eA4 ASP 9 HA 0.16 0.17 0.78 -0.75 4.63 4.98 1i8eA4 ASP 9 HB2 -0.07 0.08 0.04 -0.04 2.71 2.72 1i8eA4 ASP 9 HB3 -0.03 0.12 -0.22 -0.04 2.70 2.53 1i8eA4 CYS 10 H -0.05 0.10 0.23 -0.55 8.50 8.23 1i8eA4 CYS 10 HA 0.03 0.01 0.52 -0.75 4.58 4.38 1i8eA4 CYS 10 HB2 0.12 -0.04 -0.46 -0.04 2.97 2.55 1i8eA4 CYS 10 HB3 0.11 -0.01 0.22 -0.04 2.97 3.24 1i8eA4 TYR 11 H -0.26 0.31 0.21 -0.55 8.29 7.99 1i8eA4 TYR 11 HA 0.02 0.05 0.53 -0.75 4.56 4.41 1i8eA4 TYR 11 HB2 0.02 0.00 0.06 -0.04 3.06 3.10 1i8eA4 TYR 11 HB3 0.02 0.22 -0.13 -0.04 2.98 3.04 1i8eA4 TYR 11 HD2 0.03 -0.00 -0.19 -0.04 7.15 6.95 1i8eA4 TYR 11 HE2 0.02 0.09 0.05 -0.04 6.85 6.97 1i8eA4 CYS 12 H 0.06 0.18 0.05 -0.55 8.50 8.25 1i8eA4 CYS 12 HA -0.04 0.13 0.53 -0.75 4.58 4.45 1i8eA4 CYS 12 HB2 -0.02 -0.04 0.07 -0.04 2.97 2.94 1i8eA4 CYS 12 HB3 0.01 0.06 0.10 -0.04 2.97 3.11