============================================================================= 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 1.927 -4.857 3.468 -99.200 -91.000 TYR 4 0.840 1.623 3.634 -2.620 -99.200 -91.000 TYR 12 0.840 -2.753 -2.766 1.814 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbhA11 CYS 1 H 0.03 0.00 0.11 -0.55 8.50 8.09 1xbhA11 CYS 1 HA 0.02 -0.10 0.22 -0.75 4.58 3.96 1xbhA11 CYS 1 HB2 0.00 -0.02 0.04 -0.04 2.97 2.95 1xbhA11 CYS 1 HB3 -0.03 0.08 -0.08 -0.04 2.97 2.90 1xbhA11 ILE 2 H 0.04 0.09 0.10 -0.55 8.25 7.94 1xbhA11 ILE 2 HA 0.11 0.11 0.59 -0.75 4.18 4.24 1xbhA11 ILE 2 HB 0.10 -0.05 -0.04 -0.04 1.89 1.85 1xbhA11 ILE 2 HG12 0.04 -0.03 0.07 -0.04 1.49 1.52 1xbhA11 ILE 2 HG13 0.04 0.05 0.00 -0.04 1.21 1.26 1xbhA11 ILE 2 HG23 0.13 0.01 0.02 -0.04 0.93 1.04 1xbhA11 ILE 2 HD13 0.04 0.02 -0.07 -0.04 0.88 0.82 1xbhA11 TYR 3 H 0.26 -0.01 0.25 -0.55 8.29 8.24 1xbhA11 TYR 3 HA 0.32 0.04 0.56 -0.75 4.56 4.72 1xbhA11 TYR 3 HB2 0.05 0.06 -0.45 -0.04 3.06 2.69 1xbhA11 TYR 3 HB3 0.07 -0.02 -0.00 -0.04 2.98 2.98 1xbhA11 TYR 3 HD2 -0.06 0.02 -0.02 -0.04 7.15 7.05 1xbhA11 TYR 3 HE2 -0.38 -0.01 -0.01 -0.04 6.85 6.41 1xbhA11 TYR 4 H 0.37 0.10 0.27 -0.55 8.29 8.48 1xbhA11 TYR 4 HA 0.09 -0.04 0.38 -0.75 4.56 4.24 1xbhA11 TYR 4 HB2 0.08 -0.01 0.13 -0.04 3.06 3.22 1xbhA11 TYR 4 HB3 0.08 -0.12 0.08 -0.04 2.98 2.99 1xbhA11 TYR 4 HD2 0.03 -0.06 -0.12 -0.04 7.15 6.96 1xbhA11 TYR 4 HE2 0.01 -0.11 -0.26 -0.04 6.85 6.45 1xbhA11 LYS 5 H 0.32 0.07 0.10 -0.55 8.42 8.36 1xbhA11 LYS 5 HA 0.01 0.17 0.92 -0.75 4.32 4.67 1xbhA11 LYS 5 HB2 -0.06 0.01 0.16 -0.04 1.87 1.94 1xbhA11 LYS 5 HB3 -0.04 -0.05 0.23 -0.04 1.79 1.88 1xbhA11 LYS 5 HG2 0.18 0.02 0.11 -0.04 1.46 1.72 1xbhA11 LYS 5 HG3 -0.00 0.20 -0.15 -0.04 1.46 1.46 1xbhA11 LYS 5 HD2 -0.04 -0.04 0.03 -0.04 1.69 1.59 1xbhA11 LYS 5 HD3 -0.10 -0.03 -0.01 -0.04 1.68 1.50 1xbhA11 LYS 5 HE2 -0.28 0.00 0.05 -0.04 2.99 2.72 1xbhA11 LYS 5 HE3 -0.18 -0.04 0.03 -0.04 2.99 2.75 1xbhA11 ASP 6 H -0.33 0.63 0.14 -0.55 8.40 8.28 1xbhA11 ASP 6 HA 0.00 0.05 0.37 -0.75 4.63 4.31 1xbhA11 ASP 6 HB2 0.13 0.19 -0.25 -0.04 2.71 2.73 1xbhA11 ASP 6 HB3 0.27 -0.00 -0.08 -0.04 2.70 2.85 1xbhA11 GLY 7 H 0.09 0.15 0.16 -0.55 8.43 8.28 1xbhA11 GLY 7 HA2 0.08 0.04 0.34 -0.51 4.01 3.97 1xbhA11 GLY 7 HA3 0.24 0.09 0.38 -0.51 4.01 4.21 1xbhA11 GLU 8 H -0.00 0.03 -0.10 -0.55 8.60 7.98 1xbhA11 GLU 8 HA -0.04 -0.00 0.23 -0.75 4.29 3.72 1xbhA11 GLU 8 HB2 0.00 -0.00 -0.27 -0.04 2.09 1.78 1xbhA11 GLU 8 HB3 -0.01 0.04 0.21 -0.04 1.99 2.18 1xbhA11 GLU 8 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 1xbhA11 GLU 8 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1xbhA11 ALA 9 H -0.23 0.32 -0.74 -0.55 8.40 7.20 1xbhA11 ALA 9 HA -0.17 0.06 0.60 -0.75 4.34 4.07 1xbhA11 ALA 9 HB3 -0.15 0.03 -0.04 -0.04 1.41 1.21 1xbhA11 LEU 10 H -0.27 0.27 0.19 -0.55 8.37 8.02 1xbhA11 LEU 10 HA -0.44 0.26 0.62 -0.75 4.35 4.04 1xbhA11 LEU 10 HB2 -0.03 0.03 0.07 -0.04 1.64 1.67 1xbhA11 LEU 10 HB3 -0.09 0.02 -0.13 -0.04 1.64 1.40 1xbhA11 LEU 10 HG -0.23 -0.01 -0.07 -0.04 1.64 1.29 1xbhA11 LEU 10 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.67 1xbhA11 LEU 10 HD23 -0.09 0.00 -0.18 -0.04 0.89 0.58 1xbhA11 LYS 11 H 0.05 0.57 0.04 -0.55 8.42 8.52 1xbhA11 LYS 11 HA -0.28 0.04 0.43 -0.75 4.32 3.76 1xbhA11 LYS 11 HB2 0.08 0.26 -0.04 -0.04 1.87 2.13 1xbhA11 LYS 11 HB3 0.25 -0.14 -0.03 -0.04 1.79 1.82 1xbhA11 LYS 11 HG2 0.07 -0.07 -0.05 -0.04 1.46 1.37 1xbhA11 LYS 11 HG3 0.02 0.08 -0.10 -0.04 1.46 1.42 1xbhA11 LYS 11 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1xbhA11 LYS 11 HD3 -0.04 0.06 0.12 -0.04 1.68 1.78 1xbhA11 LYS 11 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 1xbhA11 LYS 11 HE3 0.09 -0.02 -0.00 -0.04 2.99 3.01 1xbhA11 TYR 12 H -0.23 0.21 -0.02 -0.55 8.29 7.71 1xbhA11 TYR 12 HA 0.04 0.33 0.32 -0.75 4.56 4.49 1xbhA11 TYR 12 HB2 -0.05 -0.00 0.05 -0.04 3.06 3.02 1xbhA11 TYR 12 HB3 -0.20 0.10 0.06 -0.04 2.98 2.91 1xbhA11 TYR 12 HD2 0.13 0.06 -0.47 -0.04 7.15 6.83 1xbhA11 TYR 12 HE2 0.09 0.13 -0.08 -0.04 6.85 6.94