============================================================================= 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 3.942 -3.543 2.252 -99.200 -91.000 TYR 4 0.840 3.006 2.487 -2.986 -99.200 -91.000 TYR 12 0.840 -2.310 -7.065 0.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbhA10 CYS 1 H -0.15 0.00 0.16 -0.55 8.50 7.96 1xbhA10 CYS 1 HA -0.12 -0.09 0.19 -0.75 4.58 3.80 1xbhA10 CYS 1 HB2 -0.16 -0.01 0.05 -0.04 2.97 2.81 1xbhA10 CYS 1 HB3 -0.41 0.12 -0.01 -0.04 2.97 2.62 1xbhA10 ILE 2 H -0.17 0.06 0.10 -0.55 8.25 7.69 1xbhA10 ILE 2 HA -0.02 0.13 0.52 -0.75 4.18 4.06 1xbhA10 ILE 2 HB -0.04 -0.05 0.07 -0.04 1.89 1.82 1xbhA10 ILE 2 HG12 0.03 0.04 0.01 -0.04 1.49 1.53 1xbhA10 ILE 2 HG13 0.04 0.05 -0.01 -0.04 1.21 1.25 1xbhA10 ILE 2 HG23 0.17 0.01 -0.14 -0.04 0.93 0.92 1xbhA10 ILE 2 HD13 -0.05 -0.00 -0.00 -0.04 0.88 0.79 1xbhA10 TYR 3 H 0.39 -0.04 0.17 -0.55 8.29 8.26 1xbhA10 TYR 3 HA 0.29 0.11 0.68 -0.75 4.56 4.89 1xbhA10 TYR 3 HB2 0.34 0.00 0.19 -0.04 3.06 3.55 1xbhA10 TYR 3 HB3 -0.03 0.12 -0.47 -0.04 2.98 2.56 1xbhA10 TYR 3 HD2 0.05 -0.05 -0.11 -0.04 7.15 7.00 1xbhA10 TYR 3 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.69 1xbhA10 TYR 4 H 0.36 -0.14 0.15 -0.55 8.29 8.11 1xbhA10 TYR 4 HA -0.04 0.01 0.38 -0.75 4.56 4.15 1xbhA10 TYR 4 HB2 0.05 -0.04 0.09 -0.04 3.06 3.13 1xbhA10 TYR 4 HB3 0.01 -0.12 -0.09 -0.04 2.98 2.74 1xbhA10 TYR 4 HD2 0.03 -0.00 -0.04 -0.04 7.15 7.09 1xbhA10 TYR 4 HE2 0.02 0.04 -0.07 -0.04 6.85 6.79 1xbhA10 LYS 5 H -0.19 0.02 0.19 -0.55 8.42 7.89 1xbhA10 LYS 5 HA 0.01 0.07 0.53 -0.75 4.32 4.18 1xbhA10 LYS 5 HB2 -0.16 0.36 0.11 -0.04 1.87 2.15 1xbhA10 LYS 5 HB3 -0.25 -0.05 0.07 -0.04 1.79 1.51 1xbhA10 LYS 5 HG2 -0.05 -0.03 0.16 -0.04 1.46 1.49 1xbhA10 LYS 5 HG3 -0.05 -0.00 0.11 -0.04 1.46 1.47 1xbhA10 LYS 5 HD2 -0.06 -0.02 0.05 -0.04 1.69 1.62 1xbhA10 LYS 5 HD3 -0.12 0.04 0.06 -0.04 1.68 1.61 1xbhA10 LYS 5 HE2 -0.08 -0.01 0.05 -0.04 2.99 2.91 1xbhA10 LYS 5 HE3 -0.10 -0.01 0.16 -0.04 2.99 3.00 1xbhA10 ASP 6 H 0.13 0.28 0.30 -0.55 8.40 8.56 1xbhA10 ASP 6 HA -0.01 0.17 0.75 -0.75 4.63 4.78 1xbhA10 ASP 6 HB2 -0.02 -0.06 0.14 -0.04 2.71 2.72 1xbhA10 ASP 6 HB3 -0.08 0.12 0.08 -0.04 2.70 2.78 1xbhA10 GLY 7 H 0.03 0.14 0.17 -0.55 8.43 8.22 1xbhA10 GLY 7 HA2 0.04 0.04 0.35 -0.51 4.01 3.93 1xbhA10 GLY 7 HA3 0.09 0.08 0.38 -0.51 4.01 4.05 1xbhA10 GLU 8 H 0.02 0.04 -0.06 -0.55 8.60 8.06 1xbhA10 GLU 8 HA 0.02 0.00 0.23 -0.75 4.29 3.78 1xbhA10 GLU 8 HB2 0.02 -0.06 -0.22 -0.04 2.09 1.78 1xbhA10 GLU 8 HB3 0.01 0.06 0.20 -0.04 1.99 2.22 1xbhA10 GLU 8 HG2 0.01 0.01 0.03 -0.04 2.34 2.35 1xbhA10 GLU 8 HG3 0.01 0.02 0.06 -0.04 2.34 2.38 1xbhA10 ALA 9 H 0.06 0.23 -0.70 -0.55 8.40 7.44 1xbhA10 ALA 9 HA 0.02 0.04 0.44 -0.75 4.34 4.09 1xbhA10 ALA 9 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 1xbhA10 LEU 10 H 0.03 0.32 0.17 -0.55 8.37 8.35 1xbhA10 LEU 10 HA 0.22 -0.09 0.20 -0.75 4.35 3.93 1xbhA10 LEU 10 HB2 0.05 0.39 0.04 -0.04 1.64 2.08 1xbhA10 LEU 10 HB3 0.04 0.00 -0.38 -0.04 1.64 1.27 1xbhA10 LEU 10 HG 0.02 0.00 -0.13 -0.04 1.64 1.50 1xbhA10 LEU 10 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.80 1xbhA10 LEU 10 HD23 0.06 0.03 -0.34 -0.04 0.89 0.59 1xbhA10 LYS 11 H 0.18 0.64 0.04 -0.55 8.42 8.73 1xbhA10 LYS 11 HA 0.09 0.12 0.39 -0.75 4.32 4.17 1xbhA10 LYS 11 HB2 -0.03 0.24 -0.12 -0.04 1.87 1.92 1xbhA10 LYS 11 HB3 0.05 -0.14 -0.11 -0.04 1.79 1.55 1xbhA10 LYS 11 HG2 0.07 -0.06 -0.01 -0.04 1.46 1.41 1xbhA10 LYS 11 HG3 0.04 0.06 0.13 -0.04 1.46 1.66 1xbhA10 LYS 11 HD2 -0.09 -0.01 -0.03 -0.04 1.69 1.52 1xbhA10 LYS 11 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 1xbhA10 LYS 11 HE2 -0.02 0.05 0.05 -0.04 2.99 3.03 1xbhA10 LYS 11 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.91 1xbhA10 TYR 12 H 0.16 0.33 0.00 -0.55 8.29 8.24 1xbhA10 TYR 12 HA 0.12 0.07 -0.23 -0.75 4.56 3.77 1xbhA10 TYR 12 HB2 0.08 0.13 -0.37 -0.04 3.06 2.86 1xbhA10 TYR 12 HB3 0.05 -0.02 -0.08 -0.04 2.98 2.89 1xbhA10 TYR 12 HD2 0.11 -0.04 0.11 -0.04 7.15 7.29 1xbhA10 TYR 12 HE2 0.08 -0.03 0.03 -0.04 6.85 6.88