============================================================================= 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 1.565 -3.895 3.761 -99.200 -91.000 TYR 4 0.840 2.967 2.652 -3.253 -99.200 -91.000 TYR 12 0.840 -2.037 -7.038 0.728 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbhA1 CYS 1 H -0.04 0.00 0.07 -0.55 8.50 7.99 1xbhA1 CYS 1 HA -0.07 -0.09 0.18 -0.75 4.58 3.85 1xbhA1 CYS 1 HB2 -0.14 -0.07 0.10 -0.04 2.97 2.82 1xbhA1 CYS 1 HB3 -0.11 -0.02 0.06 -0.04 2.97 2.87 1xbhA1 ILE 2 H -0.12 0.05 0.10 -0.55 8.25 7.73 1xbhA1 ILE 2 HA 0.01 0.13 0.47 -0.75 4.18 4.03 1xbhA1 ILE 2 HB -0.03 -0.05 0.08 -0.04 1.89 1.85 1xbhA1 ILE 2 HG12 0.03 0.04 0.01 -0.04 1.49 1.53 1xbhA1 ILE 2 HG13 0.04 0.05 -0.00 -0.04 1.21 1.26 1xbhA1 ILE 2 HG23 0.13 0.02 -0.15 -0.04 0.93 0.89 1xbhA1 ILE 2 HD13 -0.02 -0.00 0.00 -0.04 0.88 0.82 1xbhA1 TYR 3 H 0.15 -0.05 0.13 -0.55 8.29 7.97 1xbhA1 TYR 3 HA 0.17 0.08 0.62 -0.75 4.56 4.67 1xbhA1 TYR 3 HB2 -0.13 0.23 -0.05 -0.04 3.06 3.08 1xbhA1 TYR 3 HB3 -0.01 -0.04 -0.14 -0.04 2.98 2.75 1xbhA1 TYR 3 HD2 0.19 0.05 0.07 -0.04 7.15 7.41 1xbhA1 TYR 3 HE2 0.07 -0.02 0.02 -0.04 6.85 6.88 1xbhA1 TYR 4 H 0.29 -0.18 0.08 -0.55 8.29 7.93 1xbhA1 TYR 4 HA -0.07 0.03 0.36 -0.75 4.56 4.12 1xbhA1 TYR 4 HB2 0.03 -0.07 0.08 -0.04 3.06 3.06 1xbhA1 TYR 4 HB3 0.01 -0.14 -0.06 -0.04 2.98 2.76 1xbhA1 TYR 4 HD2 -0.01 -0.00 -0.05 -0.04 7.15 7.04 1xbhA1 TYR 4 HE2 -0.01 0.04 -0.07 -0.04 6.85 6.77 1xbhA1 LYS 5 H -0.15 0.07 0.08 -0.55 8.42 7.86 1xbhA1 LYS 5 HA 0.04 0.04 0.54 -0.75 4.32 4.18 1xbhA1 LYS 5 HB2 -0.08 -0.06 0.20 -0.04 1.87 1.89 1xbhA1 LYS 5 HB3 -0.17 0.33 0.19 -0.04 1.79 2.10 1xbhA1 LYS 5 HG2 -0.60 0.16 -0.04 -0.04 1.46 0.94 1xbhA1 LYS 5 HG3 -0.27 -0.11 0.05 -0.04 1.46 1.08 1xbhA1 LYS 5 HD2 -0.16 -0.05 0.09 -0.04 1.69 1.54 1xbhA1 LYS 5 HD3 -0.11 -0.02 0.13 -0.04 1.68 1.64 1xbhA1 LYS 5 HE2 -0.33 0.04 0.03 -0.04 2.99 2.68 1xbhA1 LYS 5 HE3 -0.09 -0.04 0.03 -0.04 2.99 2.86 1xbhA1 ASP 6 H 0.12 0.71 0.37 -0.55 8.40 9.06 1xbhA1 ASP 6 HA 0.01 0.04 0.39 -0.75 4.63 4.31 1xbhA1 ASP 6 HB2 -0.10 0.14 -0.34 -0.04 2.71 2.36 1xbhA1 ASP 6 HB3 -0.04 -0.01 -0.07 -0.04 2.70 2.54 1xbhA1 GLY 7 H 0.02 0.15 0.17 -0.55 8.43 8.22 1xbhA1 GLY 7 HA2 0.04 0.04 0.36 -0.51 4.01 3.93 1xbhA1 GLY 7 HA3 0.08 0.09 0.41 -0.51 4.01 4.09 1xbhA1 GLU 8 H 0.03 0.05 -0.01 -0.55 8.60 8.12 1xbhA1 GLU 8 HA 0.02 -0.00 0.25 -0.75 4.29 3.81 1xbhA1 GLU 8 HB2 0.02 -0.07 -0.14 -0.04 2.09 1.85 1xbhA1 GLU 8 HB3 0.01 0.08 0.14 -0.04 1.99 2.19 1xbhA1 GLU 8 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 1xbhA1 GLU 8 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 1xbhA1 ALA 9 H 0.06 0.17 -0.82 -0.55 8.40 7.26 1xbhA1 ALA 9 HA 0.03 0.05 0.47 -0.75 4.34 4.13 1xbhA1 ALA 9 HB3 -0.00 0.05 0.04 -0.04 1.41 1.46 1xbhA1 LEU 10 H 0.03 0.34 0.19 -0.55 8.37 8.39 1xbhA1 LEU 10 HA 0.23 -0.05 0.27 -0.75 4.35 4.05 1xbhA1 LEU 10 HB2 0.11 0.26 -0.00 -0.04 1.64 1.96 1xbhA1 LEU 10 HB3 0.08 0.03 -0.34 -0.04 1.64 1.37 1xbhA1 LEU 10 HG 0.07 0.01 -0.14 -0.04 1.64 1.54 1xbhA1 LEU 10 HD13 0.04 -0.04 -0.13 -0.04 0.93 0.76 1xbhA1 LEU 10 HD23 0.11 0.01 -0.32 -0.04 0.89 0.64 1xbhA1 LYS 11 H 0.23 0.59 0.06 -0.55 8.42 8.75 1xbhA1 LYS 11 HA 0.12 0.13 0.40 -0.75 4.32 4.21 1xbhA1 LYS 11 HB2 -0.04 0.22 -0.18 -0.04 1.87 1.83 1xbhA1 LYS 11 HB3 0.06 -0.14 -0.09 -0.04 1.79 1.59 1xbhA1 LYS 11 HG2 0.06 -0.07 0.02 -0.04 1.46 1.42 1xbhA1 LYS 11 HG3 0.07 0.01 0.17 -0.04 1.46 1.67 1xbhA1 LYS 11 HD2 -0.04 0.08 0.06 -0.04 1.69 1.75 1xbhA1 LYS 11 HD3 -0.06 -0.03 0.00 -0.04 1.68 1.54 1xbhA1 LYS 11 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 1xbhA1 LYS 11 HE3 0.02 0.04 0.04 -0.04 2.99 3.05 1xbhA1 TYR 12 H 0.19 0.32 0.01 -0.55 8.29 8.26 1xbhA1 TYR 12 HA 0.16 0.05 -0.27 -0.75 4.56 3.74 1xbhA1 TYR 12 HB2 0.20 0.19 -0.28 -0.04 3.06 3.13 1xbhA1 TYR 12 HB3 0.08 -0.03 -0.12 -0.04 2.98 2.87 1xbhA1 TYR 12 HD2 -0.02 -0.02 0.07 -0.04 7.15 7.13 1xbhA1 TYR 12 HE2 -0.24 -0.02 0.03 -0.04 6.85 6.57