============================================================================= 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 -0.359 -2.034 3.851 -99.200 -91.000 TYR 4 0.840 1.822 2.475 -3.747 -99.200 -91.000 TYR 12 0.840 -0.994 -5.753 -4.875 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbhA2 CYS 1 H -0.05 0.00 0.06 -0.55 8.50 7.96 1xbhA2 CYS 1 HA -0.05 -0.03 0.23 -0.75 4.58 3.98 1xbhA2 CYS 1 HB2 -0.03 -0.02 0.07 -0.04 2.97 2.96 1xbhA2 CYS 1 HB3 -0.02 -0.19 0.09 -0.04 2.97 2.82 1xbhA2 ILE 2 H -0.07 0.03 0.05 -0.55 8.25 7.71 1xbhA2 ILE 2 HA -0.05 -0.03 0.38 -0.75 4.18 3.72 1xbhA2 ILE 2 HB -1.02 0.10 0.09 -0.04 1.89 1.02 1xbhA2 ILE 2 HG12 -0.36 0.06 -0.69 -0.04 1.49 0.46 1xbhA2 ILE 2 HG13 -0.38 0.01 -0.11 -0.04 1.21 0.68 1xbhA2 ILE 2 HG23 -0.07 -0.02 0.02 -0.04 0.93 0.81 1xbhA2 ILE 2 HD13 -0.11 -0.01 0.00 -0.04 0.88 0.72 1xbhA2 TYR 3 H 0.11 0.06 -0.01 -0.55 8.29 7.90 1xbhA2 TYR 3 HA 0.19 0.22 0.80 -0.75 4.56 5.01 1xbhA2 TYR 3 HB2 0.05 0.08 -0.12 -0.04 3.06 3.02 1xbhA2 TYR 3 HB3 0.03 -0.14 -0.04 -0.04 2.98 2.78 1xbhA2 TYR 3 HD2 0.07 0.20 -0.02 -0.04 7.15 7.35 1xbhA2 TYR 3 HE2 0.04 -0.08 -0.01 -0.04 6.85 6.77 1xbhA2 TYR 4 H 0.38 0.00 0.02 -0.55 8.29 8.14 1xbhA2 TYR 4 HA -0.04 -0.06 0.34 -0.75 4.56 4.04 1xbhA2 TYR 4 HB2 0.12 -0.02 -0.00 -0.04 3.06 3.11 1xbhA2 TYR 4 HB3 0.03 -0.06 -0.13 -0.04 2.98 2.78 1xbhA2 TYR 4 HD2 0.02 -0.00 -0.23 -0.04 7.15 6.89 1xbhA2 TYR 4 HE2 0.00 0.03 -0.11 -0.04 6.85 6.74 1xbhA2 LYS 5 H -0.40 0.05 0.02 -0.55 8.42 7.53 1xbhA2 LYS 5 HA -0.06 0.33 0.76 -0.75 4.32 4.60 1xbhA2 LYS 5 HB2 -0.76 0.31 -0.14 -0.04 1.87 1.24 1xbhA2 LYS 5 HB3 -0.29 -0.10 0.20 -0.04 1.79 1.56 1xbhA2 LYS 5 HG2 -0.10 -0.08 0.01 -0.04 1.46 1.24 1xbhA2 LYS 5 HG3 -0.15 0.06 0.16 -0.04 1.46 1.49 1xbhA2 LYS 5 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1xbhA2 LYS 5 HD3 -0.38 0.06 0.04 -0.04 1.68 1.35 1xbhA2 LYS 5 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1xbhA2 LYS 5 HE3 -0.12 -0.02 0.05 -0.04 2.99 2.86 1xbhA2 ASP 6 H 0.12 0.45 0.09 -0.55 8.40 8.51 1xbhA2 ASP 6 HA -0.04 0.13 0.62 -0.75 4.63 4.58 1xbhA2 ASP 6 HB2 -0.25 -0.03 -0.29 -0.04 2.71 2.11 1xbhA2 ASP 6 HB3 0.01 0.03 -0.12 -0.04 2.70 2.58 1xbhA2 GLY 7 H 0.01 0.15 0.14 -0.55 8.43 8.18 1xbhA2 GLY 7 HA2 0.02 0.03 0.34 -0.51 4.01 3.90 1xbhA2 GLY 7 HA3 0.05 0.07 0.34 -0.51 4.01 3.96 1xbhA2 GLU 8 H 0.02 0.03 -0.13 -0.55 8.60 7.97 1xbhA2 GLU 8 HA 0.02 -0.00 0.24 -0.75 4.29 3.79 1xbhA2 GLU 8 HB2 0.02 0.04 -0.22 -0.04 2.09 1.89 1xbhA2 GLU 8 HB3 0.02 0.02 0.21 -0.04 1.99 2.19 1xbhA2 GLU 8 HG2 0.01 0.02 0.03 -0.04 2.34 2.36 1xbhA2 GLU 8 HG3 0.01 -0.02 0.05 -0.04 2.34 2.35 1xbhA2 ALA 9 H 0.05 0.14 -0.36 -0.55 8.40 7.68 1xbhA2 ALA 9 HA 0.04 0.10 0.66 -0.75 4.34 4.38 1xbhA2 ALA 9 HB3 0.04 0.06 0.02 -0.04 1.41 1.48 1xbhA2 LEU 10 H 0.05 0.31 0.20 -0.55 8.37 8.38 1xbhA2 LEU 10 HA 0.14 0.13 0.30 -0.75 4.35 4.17 1xbhA2 LEU 10 HB2 0.12 0.22 0.21 -0.04 1.64 2.15 1xbhA2 LEU 10 HB3 0.08 -0.03 -0.29 -0.04 1.64 1.36 1xbhA2 LEU 10 HG 0.20 -0.02 -0.09 -0.04 1.64 1.69 1xbhA2 LEU 10 HD13 0.07 -0.05 -0.07 -0.04 0.93 0.84 1xbhA2 LEU 10 HD23 0.25 0.00 -0.29 -0.04 0.89 0.81 1xbhA2 LYS 11 H 0.24 0.78 0.17 -0.55 8.42 9.06 1xbhA2 LYS 11 HA 0.11 0.05 0.37 -0.75 4.32 4.10 1xbhA2 LYS 11 HB2 -0.07 0.27 0.14 -0.04 1.87 2.17 1xbhA2 LYS 11 HB3 -0.01 -0.12 -0.20 -0.04 1.79 1.42 1xbhA2 LYS 11 HG2 -0.13 -0.01 -0.05 -0.04 1.46 1.24 1xbhA2 LYS 11 HG3 -0.09 -0.05 0.16 -0.04 1.46 1.44 1xbhA2 LYS 11 HD2 -0.16 0.03 0.03 -0.04 1.69 1.55 1xbhA2 LYS 11 HD3 -0.23 0.00 -0.03 -0.04 1.68 1.39 1xbhA2 LYS 11 HE2 -0.20 0.01 -0.02 -0.04 2.99 2.73 1xbhA2 LYS 11 HE3 -0.33 -0.03 -0.04 -0.04 2.99 2.54 1xbhA2 TYR 12 H 0.05 0.09 0.06 -0.55 8.29 7.94 1xbhA2 TYR 12 HA 0.07 0.07 0.22 -0.75 4.56 4.17 1xbhA2 TYR 12 HB2 0.17 -0.22 -0.73 -0.04 3.06 2.23 1xbhA2 TYR 12 HB3 0.16 0.24 -0.51 -0.04 2.98 2.82 1xbhA2 TYR 12 HD2 0.09 -0.02 -0.00 -0.04 7.15 7.17 1xbhA2 TYR 12 HE2 0.04 -0.01 -0.00 -0.04 6.85 6.83