============================================================================= 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 -2.213 -3.565 1.638 -99.200 -91.000 TYR 4 0.840 2.512 3.291 -3.138 -99.200 -91.000 TYR 12 0.840 -1.112 -7.761 -4.739 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbhA12 CYS 1 H -0.03 0.00 0.07 -0.55 8.50 7.99 1xbhA12 CYS 1 HA -0.05 -0.08 0.23 -0.75 4.58 3.92 1xbhA12 CYS 1 HB2 -0.08 -0.01 0.03 -0.04 2.97 2.87 1xbhA12 CYS 1 HB3 -0.05 -0.01 0.06 -0.04 2.97 2.93 1xbhA12 ILE 2 H -0.05 0.24 0.15 -0.55 8.25 8.04 1xbhA12 ILE 2 HA -0.07 0.14 0.64 -0.75 4.18 4.13 1xbhA12 ILE 2 HB -0.02 -0.01 -0.27 -0.04 1.89 1.55 1xbhA12 ILE 2 HG12 0.00 0.17 0.13 -0.04 1.49 1.76 1xbhA12 ILE 2 HG13 0.02 0.00 -0.01 -0.04 1.21 1.18 1xbhA12 ILE 2 HG23 0.03 0.00 -0.23 -0.04 0.93 0.70 1xbhA12 ILE 2 HD13 0.09 0.01 0.10 -0.04 0.88 1.04 1xbhA12 TYR 3 H 0.17 0.14 0.09 -0.55 8.29 8.14 1xbhA12 TYR 3 HA 0.06 0.05 0.35 -0.75 4.56 4.27 1xbhA12 TYR 3 HB2 0.07 -0.04 0.14 -0.04 3.06 3.19 1xbhA12 TYR 3 HB3 0.04 0.02 0.16 -0.04 2.98 3.16 1xbhA12 TYR 3 HD2 0.09 0.13 -0.14 -0.04 7.15 7.19 1xbhA12 TYR 3 HE2 0.06 0.02 -0.12 -0.04 6.85 6.76 1xbhA12 TYR 4 H 0.14 0.22 0.61 -0.55 8.29 8.71 1xbhA12 TYR 4 HA 0.04 -0.06 0.38 -0.75 4.56 4.16 1xbhA12 TYR 4 HB2 -0.03 0.05 0.21 -0.04 3.06 3.26 1xbhA12 TYR 4 HB3 0.02 -0.23 0.11 -0.04 2.98 2.84 1xbhA12 TYR 4 HD2 0.01 0.10 -0.13 -0.04 7.15 7.08 1xbhA12 TYR 4 HE2 0.00 0.01 -0.35 -0.04 6.85 6.47 1xbhA12 LYS 5 H -0.22 0.07 0.06 -0.55 8.42 7.78 1xbhA12 LYS 5 HA 0.17 0.16 0.86 -0.75 4.32 4.75 1xbhA12 LYS 5 HB2 0.07 0.20 -0.08 -0.04 1.87 2.03 1xbhA12 LYS 5 HB3 -0.01 -0.06 0.19 -0.04 1.79 1.87 1xbhA12 LYS 5 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.43 1xbhA12 LYS 5 HG3 0.02 0.00 0.05 -0.04 1.46 1.49 1xbhA12 LYS 5 HD2 -0.02 -0.00 0.03 -0.04 1.69 1.65 1xbhA12 LYS 5 HD3 -0.01 -0.03 0.08 -0.04 1.68 1.68 1xbhA12 LYS 5 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1xbhA12 LYS 5 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1xbhA12 ASP 6 H 0.28 0.81 0.23 -0.55 8.40 9.18 1xbhA12 ASP 6 HA 0.06 0.04 0.33 -0.75 4.63 4.31 1xbhA12 ASP 6 HB2 -0.15 0.10 -0.39 -0.04 2.71 2.23 1xbhA12 ASP 6 HB3 -0.01 -0.01 0.05 -0.04 2.70 2.68 1xbhA12 GLY 7 H 0.10 0.16 0.14 -0.55 8.43 8.28 1xbhA12 GLY 7 HA2 0.09 0.03 0.33 -0.51 4.01 3.96 1xbhA12 GLY 7 HA3 0.20 0.07 0.34 -0.51 4.01 4.11 1xbhA12 GLU 8 H 0.07 -0.00 -0.27 -0.55 8.60 7.85 1xbhA12 GLU 8 HA 0.05 -0.03 0.22 -0.75 4.29 3.78 1xbhA12 GLU 8 HB2 0.03 0.06 -0.17 -0.04 2.09 1.96 1xbhA12 GLU 8 HB3 0.02 0.01 0.19 -0.04 1.99 2.18 1xbhA12 GLU 8 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 1xbhA12 GLU 8 HG3 0.03 -0.06 -0.04 -0.04 2.34 2.24 1xbhA12 ALA 9 H 0.13 0.60 -0.26 -0.55 8.40 8.32 1xbhA12 ALA 9 HA 0.02 0.01 0.53 -0.75 4.34 4.15 1xbhA12 ALA 9 HB3 -0.14 0.03 -0.10 -0.04 1.41 1.16 1xbhA12 LEU 10 H 0.04 0.26 0.14 -0.55 8.37 8.27 1xbhA12 LEU 10 HA 0.29 0.21 0.58 -0.75 4.35 4.68 1xbhA12 LEU 10 HB2 0.19 -0.07 0.01 -0.04 1.64 1.73 1xbhA12 LEU 10 HB3 0.31 0.16 0.13 -0.04 1.64 2.21 1xbhA12 LEU 10 HG 0.19 0.10 -0.09 -0.04 1.64 1.80 1xbhA12 LEU 10 HD13 0.09 -0.02 -0.33 -0.04 0.93 0.63 1xbhA12 LEU 10 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.90 1xbhA12 LYS 11 H 0.16 0.47 0.20 -0.55 8.42 8.71 1xbhA12 LYS 11 HA -0.32 0.06 0.36 -0.75 4.32 3.67 1xbhA12 LYS 11 HB2 -0.06 0.14 -0.39 -0.04 1.87 1.52 1xbhA12 LYS 11 HB3 -0.08 0.01 -0.10 -0.04 1.79 1.57 1xbhA12 LYS 11 HG2 -0.08 -0.12 0.13 -0.04 1.46 1.34 1xbhA12 LYS 11 HG3 -0.08 0.04 0.20 -0.04 1.46 1.58 1xbhA12 LYS 11 HD2 -0.05 0.00 0.00 -0.04 1.69 1.61 1xbhA12 LYS 11 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.62 1xbhA12 LYS 11 HE2 -0.01 -0.01 0.07 -0.04 2.99 3.00 1xbhA12 LYS 11 HE3 -0.01 0.02 0.06 -0.04 2.99 3.01 1xbhA12 TYR 12 H -0.21 0.19 0.05 -0.55 8.29 7.77 1xbhA12 TYR 12 HA -0.30 0.07 0.26 -0.75 4.56 3.83 1xbhA12 TYR 12 HB2 -0.27 0.03 0.06 -0.04 3.06 2.84 1xbhA12 TYR 12 HB3 -0.18 0.03 0.09 -0.04 2.98 2.88 1xbhA12 TYR 12 HD2 -0.04 -0.01 -0.00 -0.04 7.15 7.06 1xbhA12 TYR 12 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81