============================================================================= 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 -2.840 -2.963 1.841 -99.200 -91.000 TYR 4 0.840 2.266 2.806 -4.123 -99.200 -91.000 TYR 12 0.840 -1.820 -7.947 -2.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbhA7 CYS 1 H -0.04 0.00 0.02 -0.55 8.50 7.93 1xbhA7 CYS 1 HA -0.04 -0.08 0.21 -0.75 4.58 3.92 1xbhA7 CYS 1 HB2 -0.04 0.03 -0.03 -0.04 2.97 2.89 1xbhA7 CYS 1 HB3 -0.04 -0.01 0.05 -0.04 2.97 2.94 1xbhA7 ILE 2 H -0.04 0.19 0.09 -0.55 8.25 7.94 1xbhA7 ILE 2 HA -0.33 0.21 0.91 -0.75 4.18 4.22 1xbhA7 ILE 2 HB -0.04 0.01 0.00 -0.04 1.89 1.82 1xbhA7 ILE 2 HG12 -0.05 0.02 -0.03 -0.04 1.49 1.39 1xbhA7 ILE 2 HG13 -0.17 0.07 0.02 -0.04 1.21 1.08 1xbhA7 ILE 2 HG23 0.00 0.01 -0.05 -0.04 0.93 0.85 1xbhA7 ILE 2 HD13 -0.05 -0.05 -0.29 -0.04 0.88 0.44 1xbhA7 TYR 3 H -0.16 0.14 0.06 -0.55 8.29 7.78 1xbhA7 TYR 3 HA -0.03 -0.07 -0.15 -0.75 4.56 3.55 1xbhA7 TYR 3 HB2 -0.05 -0.01 0.09 -0.04 3.06 3.04 1xbhA7 TYR 3 HB3 -0.02 0.03 0.06 -0.04 2.98 3.01 1xbhA7 TYR 3 HD2 0.01 -0.00 -0.29 -0.04 7.15 6.84 1xbhA7 TYR 3 HE2 0.05 0.12 -0.12 -0.04 6.85 6.86 1xbhA7 TYR 4 H 0.20 0.35 0.26 -0.55 8.29 8.54 1xbhA7 TYR 4 HA 0.03 0.04 0.51 -0.75 4.56 4.39 1xbhA7 TYR 4 HB2 0.01 -0.02 0.18 -0.04 3.06 3.19 1xbhA7 TYR 4 HB3 0.04 0.18 0.33 -0.04 2.98 3.49 1xbhA7 TYR 4 HD2 0.03 0.03 -0.18 -0.04 7.15 6.99 1xbhA7 TYR 4 HE2 0.02 -0.04 -0.13 -0.04 6.85 6.66 1xbhA7 LYS 5 H 0.14 0.34 0.47 -0.55 8.42 8.81 1xbhA7 LYS 5 HA -0.12 0.09 0.83 -0.75 4.32 4.37 1xbhA7 LYS 5 HB2 -0.06 -0.06 -0.01 -0.04 1.87 1.70 1xbhA7 LYS 5 HB3 -0.05 -0.01 0.02 -0.04 1.79 1.71 1xbhA7 LYS 5 HG2 0.01 0.03 0.10 -0.04 1.46 1.56 1xbhA7 LYS 5 HG3 0.06 -0.02 0.27 -0.04 1.46 1.73 1xbhA7 LYS 5 HD2 -0.00 -0.02 -0.11 -0.04 1.69 1.51 1xbhA7 LYS 5 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1xbhA7 LYS 5 HE2 0.02 0.00 0.04 -0.04 2.99 3.01 1xbhA7 LYS 5 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1xbhA7 ASP 6 H -0.17 0.66 0.22 -0.55 8.40 8.56 1xbhA7 ASP 6 HA 0.01 -0.06 0.34 -0.75 4.63 4.17 1xbhA7 ASP 6 HB2 0.32 0.10 -0.54 -0.04 2.71 2.55 1xbhA7 ASP 6 HB3 0.28 0.01 -0.14 -0.04 2.70 2.80 1xbhA7 GLY 7 H 0.02 0.12 0.15 -0.55 8.43 8.17 1xbhA7 GLY 7 HA2 0.01 0.02 0.35 -0.51 4.01 3.88 1xbhA7 GLY 7 HA3 0.02 0.12 0.40 -0.51 4.01 4.04 1xbhA7 GLU 8 H -0.02 0.03 -0.06 -0.55 8.60 8.00 1xbhA7 GLU 8 HA -0.03 -0.03 0.24 -0.75 4.29 3.71 1xbhA7 GLU 8 HB2 -0.01 -0.04 -0.24 -0.04 2.09 1.75 1xbhA7 GLU 8 HB3 -0.02 0.07 0.22 -0.04 1.99 2.21 1xbhA7 GLU 8 HG2 -0.02 0.00 0.06 -0.04 2.34 2.34 1xbhA7 GLU 8 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 1xbhA7 ALA 9 H -0.09 0.08 -0.67 -0.55 8.40 7.16 1xbhA7 ALA 9 HA -0.07 -0.01 0.54 -0.75 4.34 4.04 1xbhA7 ALA 9 HB3 -0.10 0.06 0.00 -0.04 1.41 1.33 1xbhA7 LEU 10 H -0.07 0.23 0.11 -0.55 8.37 8.10 1xbhA7 LEU 10 HA -0.20 0.58 0.92 -0.75 4.35 4.90 1xbhA7 LEU 10 HB2 -0.06 0.03 -0.20 -0.04 1.64 1.38 1xbhA7 LEU 10 HB3 -0.11 -0.09 -0.15 -0.04 1.64 1.25 1xbhA7 LEU 10 HG -0.07 0.01 0.06 -0.04 1.64 1.60 1xbhA7 LEU 10 HD13 -0.69 -0.00 -0.14 -0.04 0.93 0.06 1xbhA7 LEU 10 HD23 -0.12 0.00 -0.07 -0.04 0.89 0.66 1xbhA7 LYS 11 H 0.07 0.47 -0.03 -0.55 8.42 8.37 1xbhA7 LYS 11 HA 0.24 0.08 0.57 -0.75 4.32 4.47 1xbhA7 LYS 11 HB2 0.06 0.00 0.03 -0.04 1.87 1.92 1xbhA7 LYS 11 HB3 0.06 0.11 -0.18 -0.04 1.79 1.74 1xbhA7 LYS 11 HG2 -0.05 0.06 -0.09 -0.04 1.46 1.34 1xbhA7 LYS 11 HG3 0.14 0.02 -0.13 -0.04 1.46 1.44 1xbhA7 LYS 11 HD2 0.11 0.01 -0.07 -0.04 1.69 1.70 1xbhA7 LYS 11 HD3 0.06 -0.01 -0.07 -0.04 1.68 1.62 1xbhA7 LYS 11 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 1xbhA7 LYS 11 HE3 -0.07 -0.02 -0.23 -0.04 2.99 2.64 1xbhA7 TYR 12 H -0.19 0.19 0.03 -0.55 8.29 7.77 1xbhA7 TYR 12 HA -0.30 -0.03 0.10 -0.75 4.56 3.57 1xbhA7 TYR 12 HB2 -0.32 0.01 0.10 -0.04 3.06 2.81 1xbhA7 TYR 12 HB3 -0.13 0.07 0.02 -0.04 2.98 2.90 1xbhA7 TYR 12 HD2 -0.25 0.00 0.02 -0.04 7.15 6.88 1xbhA7 TYR 12 HE2 -0.06 0.02 0.03 -0.04 6.85 6.80