============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 3 0.840 -1.818 -2.835 3.464 -99.200 -91.000 TYR 4 0.840 2.732 2.045 -3.834 -99.200 -91.000 TYR 12 0.840 -1.036 -3.594 -4.975 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbhA8 CYS 1 H 0.02 0.00 0.01 -0.55 8.50 7.98 1xbhA8 CYS 1 HA 0.00 -0.08 0.18 -0.75 4.58 3.92 1xbhA8 CYS 1 HB2 -0.03 -0.03 0.11 -0.04 2.97 2.98 1xbhA8 CYS 1 HB3 -0.01 -0.02 0.09 -0.04 2.97 2.98 1xbhA8 ILE 2 H 0.06 0.08 0.05 -0.55 8.25 7.89 1xbhA8 ILE 2 HA 0.12 -0.03 0.40 -0.75 4.18 3.92 1xbhA8 ILE 2 HB 0.04 0.11 0.10 -0.04 1.89 2.09 1xbhA8 ILE 2 HG12 -0.03 -0.04 -0.70 -0.04 1.49 0.68 1xbhA8 ILE 2 HG13 -0.03 0.03 -0.11 -0.04 1.21 1.05 1xbhA8 ILE 2 HG23 0.16 -0.02 0.03 -0.04 0.93 1.06 1xbhA8 ILE 2 HD13 0.03 0.01 0.01 -0.04 0.88 0.89 1xbhA8 TYR 3 H 0.25 0.07 0.02 -0.55 8.29 8.08 1xbhA8 TYR 3 HA 0.18 0.34 0.89 -0.75 4.56 5.21 1xbhA8 TYR 3 HB2 0.07 -0.13 -0.30 -0.04 3.06 2.66 1xbhA8 TYR 3 HB3 0.05 -0.07 0.15 -0.04 2.98 3.08 1xbhA8 TYR 3 HD2 0.05 0.01 -0.09 -0.04 7.15 7.08 1xbhA8 TYR 3 HE2 0.02 -0.10 -0.08 -0.04 6.85 6.65 1xbhA8 TYR 4 H 0.44 0.04 0.07 -0.55 8.29 8.29 1xbhA8 TYR 4 HA 0.10 -0.04 0.38 -0.75 4.56 4.24 1xbhA8 TYR 4 HB2 0.13 -0.03 0.07 -0.04 3.06 3.19 1xbhA8 TYR 4 HB3 -0.18 -0.01 -0.01 -0.04 2.98 2.74 1xbhA8 TYR 4 HD2 0.03 0.00 -0.41 -0.04 7.15 6.73 1xbhA8 TYR 4 HE2 0.01 0.00 -0.14 -0.04 6.85 6.68 1xbhA8 LYS 5 H -0.48 0.15 0.15 -0.55 8.42 7.68 1xbhA8 LYS 5 HA 0.16 0.23 0.68 -0.75 4.32 4.63 1xbhA8 LYS 5 HB2 -0.01 0.15 0.10 -0.04 1.87 2.07 1xbhA8 LYS 5 HB3 -0.07 -0.07 0.03 -0.04 1.79 1.64 1xbhA8 LYS 5 HG2 -0.05 -0.15 -0.28 -0.04 1.46 0.94 1xbhA8 LYS 5 HG3 -0.01 0.23 -0.06 -0.04 1.46 1.58 1xbhA8 LYS 5 HD2 -0.06 -0.02 -0.07 -0.04 1.69 1.49 1xbhA8 LYS 5 HD3 -0.13 0.04 -0.03 -0.04 1.68 1.53 1xbhA8 LYS 5 HE2 -0.07 -0.05 -0.04 -0.04 2.99 2.79 1xbhA8 LYS 5 HE3 -0.07 -0.03 -0.03 -0.04 2.99 2.82 1xbhA8 ASP 6 H 0.12 0.60 0.12 -0.55 8.40 8.68 1xbhA8 ASP 6 HA -0.03 0.07 0.57 -0.75 4.63 4.49 1xbhA8 ASP 6 HB2 -0.16 0.13 -0.09 -0.04 2.71 2.55 1xbhA8 ASP 6 HB3 0.24 -0.01 -0.09 -0.04 2.70 2.79 1xbhA8 GLY 7 H 0.01 0.19 0.16 -0.55 8.43 8.25 1xbhA8 GLY 7 HA2 0.01 0.06 0.36 -0.51 4.01 3.93 1xbhA8 GLY 7 HA3 0.03 0.11 0.46 -0.51 4.01 4.09 1xbhA8 GLU 8 H 0.01 0.04 -0.31 -0.55 8.60 7.80 1xbhA8 GLU 8 HA -0.00 0.00 0.26 -0.75 4.29 3.80 1xbhA8 GLU 8 HB2 0.00 -0.08 -0.32 -0.04 2.09 1.65 1xbhA8 GLU 8 HB3 0.01 0.17 0.31 -0.04 1.99 2.44 1xbhA8 GLU 8 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 1xbhA8 GLU 8 HG3 -0.00 -0.01 0.11 -0.04 2.34 2.39 1xbhA8 ALA 9 H 0.04 0.29 -0.73 -0.55 8.40 7.45 1xbhA8 ALA 9 HA 0.03 0.11 0.56 -0.75 4.34 4.28 1xbhA8 ALA 9 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1xbhA8 LEU 10 H 0.04 0.23 0.22 -0.55 8.37 8.32 1xbhA8 LEU 10 HA 0.17 0.25 0.85 -0.75 4.35 4.86 1xbhA8 LEU 10 HB2 0.31 0.10 0.08 -0.04 1.64 2.09 1xbhA8 LEU 10 HB3 0.06 0.03 -0.09 -0.04 1.64 1.60 1xbhA8 LEU 10 HG 0.07 -0.08 0.01 -0.04 1.64 1.60 1xbhA8 LEU 10 HD13 0.15 0.01 -0.23 -0.04 0.93 0.82 1xbhA8 LEU 10 HD23 0.06 0.00 -0.05 -0.04 0.89 0.86 1xbhA8 LYS 11 H 0.25 0.80 0.13 -0.55 8.42 9.05 1xbhA8 LYS 11 HA -0.17 0.02 0.49 -0.75 4.32 3.90 1xbhA8 LYS 11 HB2 -0.38 0.15 -0.03 -0.04 1.87 1.57 1xbhA8 LYS 11 HB3 -0.52 -0.09 -0.20 -0.04 1.79 0.93 1xbhA8 LYS 11 HG2 -3.44 -0.05 -0.20 -0.04 1.46 -2.27 1xbhA8 LYS 11 HG3 -0.96 -0.11 0.06 -0.04 1.46 0.41 1xbhA8 LYS 11 HD2 -0.59 -0.01 -0.06 -0.04 1.69 0.99 1xbhA8 LYS 11 HD3 -0.49 -0.02 -0.03 -0.04 1.68 1.10 1xbhA8 LYS 11 HE2 -0.24 0.09 0.06 -0.04 2.99 2.86 1xbhA8 LYS 11 HE3 -0.17 -0.01 0.00 -0.04 2.99 2.78 1xbhA8 TYR 12 H -0.12 0.07 0.05 -0.55 8.29 7.74 1xbhA8 TYR 12 HA -0.14 0.03 0.24 -0.75 4.56 3.94 1xbhA8 TYR 12 HB2 0.03 -0.02 -0.02 -0.04 3.06 3.00 1xbhA8 TYR 12 HB3 -0.04 0.32 0.11 -0.04 2.98 3.33 1xbhA8 TYR 12 HD2 0.03 -0.06 -0.05 -0.04 7.15 7.04 1xbhA8 TYR 12 HE2 -0.00 0.00 -0.04 -0.04 6.85 6.77