============================================================================= 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 1.902 -7.007 1.613 -99.200 -91.000 TYR 4 0.840 2.611 3.007 -3.088 -99.200 -91.000 TYR 12 0.840 -2.496 -2.600 1.826 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbhA9 CYS 1 H -0.07 0.00 0.17 -0.55 8.50 8.05 1xbhA9 CYS 1 HA -0.12 -0.06 0.16 -0.75 4.58 3.80 1xbhA9 CYS 1 HB2 -0.18 -0.04 0.10 -0.04 2.97 2.80 1xbhA9 CYS 1 HB3 -0.14 -0.01 0.04 -0.04 2.97 2.83 1xbhA9 ILE 2 H -0.27 0.11 0.12 -0.55 8.25 7.66 1xbhA9 ILE 2 HA -0.12 0.19 0.83 -0.75 4.18 4.33 1xbhA9 ILE 2 HB -0.05 0.06 -0.00 -0.04 1.89 1.85 1xbhA9 ILE 2 HG12 -0.01 0.04 -0.16 -0.04 1.49 1.32 1xbhA9 ILE 2 HG13 -0.05 0.12 -0.47 -0.04 1.21 0.77 1xbhA9 ILE 2 HG23 -0.08 -0.05 0.02 -0.04 0.93 0.78 1xbhA9 ILE 2 HD13 0.11 -0.02 0.04 -0.04 0.88 0.97 1xbhA9 TYR 3 H -0.01 0.01 0.15 -0.55 8.29 7.89 1xbhA9 TYR 3 HA -0.31 0.11 0.75 -0.75 4.56 4.36 1xbhA9 TYR 3 HB2 -0.04 -0.04 -0.15 -0.04 3.06 2.78 1xbhA9 TYR 3 HB3 -0.05 0.01 0.18 -0.04 2.98 3.08 1xbhA9 TYR 3 HD2 0.15 -0.04 0.07 -0.04 7.15 7.28 1xbhA9 TYR 3 HE2 0.10 -0.04 0.01 -0.04 6.85 6.87 1xbhA9 TYR 4 H 0.02 -0.09 0.17 -0.55 8.29 7.84 1xbhA9 TYR 4 HA -0.09 -0.00 0.35 -0.75 4.56 4.06 1xbhA9 TYR 4 HB2 -0.14 -0.03 0.08 -0.04 3.06 2.93 1xbhA9 TYR 4 HB3 -0.15 -0.17 -0.13 -0.04 2.98 2.49 1xbhA9 TYR 4 HD2 -0.05 -0.01 -0.16 -0.04 7.15 6.89 1xbhA9 TYR 4 HE2 -0.02 0.09 -0.07 -0.04 6.85 6.80 1xbhA9 LYS 5 H -0.22 0.06 0.05 -0.55 8.42 7.75 1xbhA9 LYS 5 HA 0.05 0.10 0.57 -0.75 4.32 4.29 1xbhA9 LYS 5 HB2 0.03 -0.06 0.21 -0.04 1.87 2.01 1xbhA9 LYS 5 HB3 -0.02 0.27 0.10 -0.04 1.79 2.10 1xbhA9 LYS 5 HG2 -0.07 0.15 -0.09 -0.04 1.46 1.40 1xbhA9 LYS 5 HG3 -0.07 -0.07 0.12 -0.04 1.46 1.40 1xbhA9 LYS 5 HD2 -0.03 -0.05 0.04 -0.04 1.69 1.62 1xbhA9 LYS 5 HD3 0.00 -0.03 0.08 -0.04 1.68 1.69 1xbhA9 LYS 5 HE2 0.04 0.05 0.03 -0.04 2.99 3.07 1xbhA9 LYS 5 HE3 -0.02 0.02 0.01 -0.04 2.99 2.97 1xbhA9 ASP 6 H 0.14 0.54 0.22 -0.55 8.40 8.75 1xbhA9 ASP 6 HA 0.02 0.06 0.39 -0.75 4.63 4.35 1xbhA9 ASP 6 HB2 -0.09 0.13 -0.36 -0.04 2.71 2.34 1xbhA9 ASP 6 HB3 -0.08 0.00 -0.08 -0.04 2.70 2.50 1xbhA9 GLY 7 H 0.03 0.16 0.16 -0.55 8.43 8.23 1xbhA9 GLY 7 HA2 0.05 0.04 0.34 -0.51 4.01 3.94 1xbhA9 GLY 7 HA3 0.11 0.08 0.37 -0.51 4.01 4.07 1xbhA9 GLU 8 H 0.05 0.03 -0.08 -0.55 8.60 8.06 1xbhA9 GLU 8 HA 0.04 -0.00 0.25 -0.75 4.29 3.82 1xbhA9 GLU 8 HB2 0.03 0.01 -0.24 -0.04 2.09 1.85 1xbhA9 GLU 8 HB3 0.02 0.03 0.22 -0.04 1.99 2.22 1xbhA9 GLU 8 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 1xbhA9 GLU 8 HG3 0.03 -0.00 0.06 -0.04 2.34 2.38 1xbhA9 ALA 9 H 0.10 0.18 -0.48 -0.55 8.40 7.66 1xbhA9 ALA 9 HA 0.03 0.08 0.55 -0.75 4.34 4.24 1xbhA9 ALA 9 HB3 -0.05 0.06 -0.04 -0.04 1.41 1.34 1xbhA9 LEU 10 H -0.01 0.34 0.17 -0.55 8.37 8.32 1xbhA9 LEU 10 HA 0.14 0.01 0.19 -0.75 4.35 3.94 1xbhA9 LEU 10 HB2 0.24 0.10 0.01 -0.04 1.64 1.95 1xbhA9 LEU 10 HB3 0.14 0.10 -0.15 -0.04 1.64 1.69 1xbhA9 LEU 10 HG 0.10 -0.08 -0.15 -0.04 1.64 1.47 1xbhA9 LEU 10 HD13 0.26 0.01 -0.28 -0.04 0.93 0.88 1xbhA9 LEU 10 HD23 0.12 0.01 -0.14 -0.04 0.89 0.84 1xbhA9 LYS 11 H -0.39 0.61 0.06 -0.55 8.42 8.15 1xbhA9 LYS 11 HA 0.17 0.09 0.39 -0.75 4.32 4.21 1xbhA9 LYS 11 HB2 -0.09 0.25 -0.12 -0.04 1.87 1.87 1xbhA9 LYS 11 HB3 -0.04 -0.16 -0.09 -0.04 1.79 1.45 1xbhA9 LYS 11 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.31 1xbhA9 LYS 11 HG3 0.05 -0.03 0.08 -0.04 1.46 1.52 1xbhA9 LYS 11 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 1xbhA9 LYS 11 HD3 0.02 0.08 0.14 -0.04 1.68 1.87 1xbhA9 LYS 11 HE2 -0.13 0.01 0.02 -0.04 2.99 2.85 1xbhA9 LYS 11 HE3 -0.07 -0.04 0.01 -0.04 2.99 2.85 1xbhA9 TYR 12 H 0.30 0.31 0.00 -0.55 8.29 8.34 1xbhA9 TYR 12 HA 0.10 0.30 0.12 -0.75 4.56 4.32 1xbhA9 TYR 12 HB2 0.13 -0.01 0.02 -0.04 3.06 3.16 1xbhA9 TYR 12 HB3 0.40 0.09 0.09 -0.04 2.98 3.52 1xbhA9 TYR 12 HD2 0.15 -0.04 -0.11 -0.04 7.15 7.11 1xbhA9 TYR 12 HE2 0.05 -0.01 -0.10 -0.04 6.85 6.74