============================================================================= 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 1.473 -3.930 3.658 -99.200 -91.000 TYR 4 0.840 2.428 3.750 -2.265 -99.200 -91.000 TYR 12 0.840 -1.686 -5.176 1.633 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbhA13 CYS 1 H 0.03 0.00 0.07 -0.55 8.50 8.05 1xbhA13 CYS 1 HA 0.04 -0.04 0.14 -0.75 4.58 3.96 1xbhA13 CYS 1 HB2 0.05 -0.00 0.06 -0.04 2.97 3.04 1xbhA13 CYS 1 HB3 0.08 0.07 0.03 -0.04 2.97 3.11 1xbhA13 ILE 2 H 0.08 0.12 0.15 -0.55 8.25 8.05 1xbhA13 ILE 2 HA 0.01 0.22 0.96 -0.75 4.18 4.62 1xbhA13 ILE 2 HB 0.07 -0.18 -0.09 -0.04 1.89 1.65 1xbhA13 ILE 2 HG12 0.04 -0.13 -0.24 -0.04 1.49 1.12 1xbhA13 ILE 2 HG13 0.04 0.06 -0.09 -0.04 1.21 1.18 1xbhA13 ILE 2 HG23 0.04 -0.08 -0.12 -0.04 0.93 0.73 1xbhA13 ILE 2 HD13 0.01 0.03 -0.12 -0.04 0.88 0.75 1xbhA13 TYR 3 H -0.02 -0.01 0.22 -0.55 8.29 7.93 1xbhA13 TYR 3 HA -1.18 0.06 0.51 -0.75 4.56 3.19 1xbhA13 TYR 3 HB2 -0.48 0.13 -0.22 -0.04 3.06 2.45 1xbhA13 TYR 3 HB3 -0.23 -0.02 -0.11 -0.04 2.98 2.57 1xbhA13 TYR 3 HD2 -0.50 0.03 -0.02 -0.04 7.15 6.62 1xbhA13 TYR 3 HE2 0.13 -0.01 -0.01 -0.04 6.85 6.92 1xbhA13 TYR 4 H 0.07 0.16 0.31 -0.55 8.29 8.28 1xbhA13 TYR 4 HA -0.14 0.01 0.43 -0.75 4.56 4.10 1xbhA13 TYR 4 HB2 -0.05 -0.01 0.14 -0.04 3.06 3.11 1xbhA13 TYR 4 HB3 -0.04 -0.18 0.11 -0.04 2.98 2.84 1xbhA13 TYR 4 HD2 -0.05 -0.11 -0.10 -0.04 7.15 6.85 1xbhA13 TYR 4 HE2 -0.03 -0.08 -0.13 -0.04 6.85 6.56 1xbhA13 LYS 5 H 0.09 0.11 0.12 -0.55 8.42 8.18 1xbhA13 LYS 5 HA -0.22 0.12 0.79 -0.75 4.32 4.25 1xbhA13 LYS 5 HB2 -0.12 -0.05 0.13 -0.04 1.87 1.80 1xbhA13 LYS 5 HB3 -0.21 0.12 -0.09 -0.04 1.79 1.57 1xbhA13 LYS 5 HG2 -0.29 -0.03 0.16 -0.04 1.46 1.26 1xbhA13 LYS 5 HG3 -0.17 -0.05 0.21 -0.04 1.46 1.41 1xbhA13 LYS 5 HD2 -0.98 0.06 0.02 -0.04 1.69 0.75 1xbhA13 LYS 5 HD3 -0.65 -0.02 0.04 -0.04 1.68 1.01 1xbhA13 LYS 5 HE2 -0.14 -0.02 0.04 -0.04 2.99 2.83 1xbhA13 LYS 5 HE3 -0.10 -0.02 0.05 -0.04 2.99 2.88 1xbhA13 ASP 6 H -0.65 0.73 0.18 -0.55 8.40 8.12 1xbhA13 ASP 6 HA -0.11 0.02 0.36 -0.75 4.63 4.15 1xbhA13 ASP 6 HB2 0.04 0.12 -0.35 -0.04 2.71 2.48 1xbhA13 ASP 6 HB3 0.18 0.01 -0.10 -0.04 2.70 2.76 1xbhA13 GLY 7 H -0.01 0.14 0.16 -0.55 8.43 8.18 1xbhA13 GLY 7 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 1xbhA13 GLY 7 HA3 0.11 0.11 0.41 -0.51 4.01 4.13 1xbhA13 GLU 8 H -0.06 0.03 -0.08 -0.55 8.60 7.95 1xbhA13 GLU 8 HA -0.07 -0.01 0.22 -0.75 4.29 3.68 1xbhA13 GLU 8 HB2 -0.02 -0.06 -0.02 -0.04 2.09 1.95 1xbhA13 GLU 8 HB3 -0.02 0.12 -0.03 -0.04 1.99 2.02 1xbhA13 GLU 8 HG2 -0.03 0.00 0.08 -0.04 2.34 2.35 1xbhA13 GLU 8 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 1xbhA13 ALA 9 H -0.28 0.19 -0.73 -0.55 8.40 7.04 1xbhA13 ALA 9 HA -0.12 0.02 0.55 -0.75 4.34 4.03 1xbhA13 ALA 9 HB3 -0.00 0.04 -0.06 -0.04 1.41 1.34 1xbhA13 LEU 10 H -0.11 0.23 0.16 -0.55 8.37 8.11 1xbhA13 LEU 10 HA -0.41 0.17 0.66 -0.75 4.35 4.01 1xbhA13 LEU 10 HB2 -0.01 0.19 0.16 -0.04 1.64 1.93 1xbhA13 LEU 10 HB3 -0.15 -0.09 -0.13 -0.04 1.64 1.23 1xbhA13 LEU 10 HG -0.02 -0.05 -0.02 -0.04 1.64 1.51 1xbhA13 LEU 10 HD13 0.10 -0.01 -0.17 -0.04 0.93 0.81 1xbhA13 LEU 10 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.74 1xbhA13 LYS 11 H 0.07 0.50 0.15 -0.55 8.42 8.59 1xbhA13 LYS 11 HA 0.12 0.08 0.47 -0.75 4.32 4.23 1xbhA13 LYS 11 HB2 0.16 0.21 -0.19 -0.04 1.87 2.01 1xbhA13 LYS 11 HB3 0.16 -0.13 -0.03 -0.04 1.79 1.75 1xbhA13 LYS 11 HG2 0.08 -0.06 -0.08 -0.04 1.46 1.36 1xbhA13 LYS 11 HG3 0.10 0.01 0.08 -0.04 1.46 1.60 1xbhA13 LYS 11 HD2 0.09 0.05 0.03 -0.04 1.69 1.82 1xbhA13 LYS 11 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.67 1xbhA13 LYS 11 HE2 0.07 0.01 0.07 -0.04 2.99 3.09 1xbhA13 LYS 11 HE3 0.05 -0.00 0.03 -0.04 2.99 3.03 1xbhA13 TYR 12 H 0.19 0.26 -0.00 -0.55 8.29 8.19 1xbhA13 TYR 12 HA 0.10 0.32 0.17 -0.75 4.56 4.40 1xbhA13 TYR 12 HB2 0.04 -0.05 -0.09 -0.04 3.06 2.93 1xbhA13 TYR 12 HB3 0.00 0.02 0.05 -0.04 2.98 3.01 1xbhA13 TYR 12 HD2 0.01 -0.02 0.02 -0.04 7.15 7.12 1xbhA13 TYR 12 HE2 -0.26 -0.01 0.02 -0.04 6.85 6.55