============================================================================= 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 -1.809 -2.150 2.440 -99.200 -91.000 TYR 4 0.840 1.009 3.080 -2.403 -99.200 -91.000 TYR 12 0.840 -1.820 -6.979 -1.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbhA14 CYS 1 H 0.03 0.00 0.05 -0.55 8.50 8.04 1xbhA14 CYS 1 HA 0.04 -0.03 0.18 -0.75 4.58 4.02 1xbhA14 CYS 1 HB2 0.01 -0.04 0.10 -0.04 2.97 3.00 1xbhA14 CYS 1 HB3 0.01 0.01 0.07 -0.04 2.97 3.02 1xbhA14 ILE 2 H -0.01 0.21 0.11 -0.55 8.25 8.02 1xbhA14 ILE 2 HA -0.12 0.18 0.85 -0.75 4.18 4.35 1xbhA14 ILE 2 HB -0.08 0.04 -0.05 -0.04 1.89 1.76 1xbhA14 ILE 2 HG12 0.02 -0.13 -0.46 -0.04 1.49 0.88 1xbhA14 ILE 2 HG13 0.01 0.02 -0.09 -0.04 1.21 1.11 1xbhA14 ILE 2 HG23 -0.34 0.02 0.06 -0.04 0.93 0.62 1xbhA14 ILE 2 HD13 0.15 0.03 -0.02 -0.04 0.88 0.99 1xbhA14 TYR 3 H -1.30 0.14 0.08 -0.55 8.29 6.66 1xbhA14 TYR 3 HA -0.24 -0.12 -0.11 -0.75 4.56 3.33 1xbhA14 TYR 3 HB2 -0.67 -0.01 0.12 -0.04 3.06 2.46 1xbhA14 TYR 3 HB3 -0.31 0.02 0.10 -0.04 2.98 2.74 1xbhA14 TYR 3 HD2 -0.04 -0.08 -0.06 -0.04 7.15 6.93 1xbhA14 TYR 3 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.68 1xbhA14 TYR 4 H 0.08 0.53 0.11 -0.55 8.29 8.46 1xbhA14 TYR 4 HA -0.17 0.05 0.56 -0.75 4.56 4.25 1xbhA14 TYR 4 HB2 -0.08 -0.04 0.14 -0.04 3.06 3.03 1xbhA14 TYR 4 HB3 -0.08 0.26 0.29 -0.04 2.98 3.40 1xbhA14 TYR 4 HD2 -0.07 0.04 -0.09 -0.04 7.15 6.98 1xbhA14 TYR 4 HE2 -0.04 -0.08 -0.41 -0.04 6.85 6.27 1xbhA14 LYS 5 H -0.17 0.19 0.18 -0.55 8.42 8.06 1xbhA14 LYS 5 HA -0.82 0.24 1.01 -0.75 4.32 4.00 1xbhA14 LYS 5 HB2 -0.44 0.07 -0.10 -0.04 1.87 1.35 1xbhA14 LYS 5 HB3 -0.22 -0.03 0.14 -0.04 1.79 1.64 1xbhA14 LYS 5 HG2 -0.26 0.03 -0.03 -0.04 1.46 1.15 1xbhA14 LYS 5 HG3 -0.19 -0.01 -0.03 -0.04 1.46 1.19 1xbhA14 LYS 5 HD2 -0.11 -0.01 -0.08 -0.04 1.69 1.44 1xbhA14 LYS 5 HD3 -0.10 -0.04 -0.14 -0.04 1.68 1.36 1xbhA14 LYS 5 HE2 -0.08 0.01 -0.01 -0.04 2.99 2.87 1xbhA14 LYS 5 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.87 1xbhA14 ASP 6 H -0.55 0.85 0.32 -0.55 8.40 8.48 1xbhA14 ASP 6 HA -0.04 0.01 0.35 -0.75 4.63 4.19 1xbhA14 ASP 6 HB2 0.23 0.04 -0.47 -0.04 2.71 2.47 1xbhA14 ASP 6 HB3 0.26 0.00 -0.03 -0.04 2.70 2.89 1xbhA14 GLY 7 H 0.06 0.15 0.14 -0.55 8.43 8.24 1xbhA14 GLY 7 HA2 0.04 0.03 0.33 -0.51 4.01 3.90 1xbhA14 GLY 7 HA3 0.10 0.08 0.33 -0.51 4.01 4.00 1xbhA14 GLU 8 H -0.00 -0.01 -0.26 -0.55 8.60 7.79 1xbhA14 GLU 8 HA -0.03 -0.03 0.24 -0.75 4.29 3.72 1xbhA14 GLU 8 HB2 0.01 -0.01 -0.25 -0.04 2.09 1.80 1xbhA14 GLU 8 HB3 0.00 0.03 0.23 -0.04 1.99 2.21 1xbhA14 GLU 8 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 1xbhA14 GLU 8 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 1xbhA14 ALA 9 H -0.08 0.57 -0.23 -0.55 8.40 8.12 1xbhA14 ALA 9 HA -0.03 0.01 0.52 -0.75 4.34 4.09 1xbhA14 ALA 9 HB3 0.13 0.02 -0.06 -0.04 1.41 1.45 1xbhA14 LEU 10 H -0.04 0.26 0.22 -0.55 8.37 8.26 1xbhA14 LEU 10 HA -1.24 0.25 0.73 -0.75 4.35 3.34 1xbhA14 LEU 10 HB2 -0.15 -0.09 -0.01 -0.04 1.64 1.35 1xbhA14 LEU 10 HB3 -1.24 0.14 0.12 -0.04 1.64 0.61 1xbhA14 LEU 10 HG -0.57 0.14 -0.13 -0.04 1.64 1.03 1xbhA14 LEU 10 HD13 -0.11 -0.01 -0.24 -0.04 0.93 0.53 1xbhA14 LEU 10 HD23 -0.45 0.00 -0.06 -0.04 0.89 0.35 1xbhA14 LYS 11 H -0.11 0.37 0.16 -0.55 8.42 8.29 1xbhA14 LYS 11 HA 0.34 0.00 0.39 -0.75 4.32 4.29 1xbhA14 LYS 11 HB2 0.20 0.23 0.35 -0.04 1.87 2.61 1xbhA14 LYS 11 HB3 0.31 -0.04 -0.30 -0.04 1.79 1.72 1xbhA14 LYS 11 HG2 0.22 -0.05 -0.09 -0.04 1.46 1.50 1xbhA14 LYS 11 HG3 0.14 0.01 -0.00 -0.04 1.46 1.57 1xbhA14 LYS 11 HD2 0.07 -0.01 -0.12 -0.04 1.69 1.60 1xbhA14 LYS 11 HD3 0.11 -0.09 -0.29 -0.04 1.68 1.37 1xbhA14 LYS 11 HE2 0.08 0.14 -0.15 -0.04 2.99 3.02 1xbhA14 LYS 11 HE3 0.10 -0.02 -0.10 -0.04 2.99 2.94 1xbhA14 TYR 12 H 0.49 0.19 0.03 -0.55 8.29 8.44 1xbhA14 TYR 12 HA 0.17 -0.03 -0.30 -0.75 4.56 3.64 1xbhA14 TYR 12 HB2 0.10 0.02 0.09 -0.04 3.06 3.23 1xbhA14 TYR 12 HB3 0.07 0.12 0.02 -0.04 2.98 3.15 1xbhA14 TYR 12 HD2 0.10 0.09 0.09 -0.04 7.15 7.38 1xbhA14 TYR 12 HE2 -0.02 0.06 0.05 -0.04 6.85 6.90