============================================================================= 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 -1.860 -2.243 2.949 -99.200 -91.000 TYR 4 0.840 1.758 2.502 -3.025 -99.200 -91.000 TYR 12 0.840 -0.788 -6.990 -4.115 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbhA3 CYS 1 H 0.04 0.00 0.09 -0.55 8.50 8.08 1xbhA3 CYS 1 HA 0.08 -0.09 0.21 -0.75 4.58 4.02 1xbhA3 CYS 1 HB2 0.06 -0.02 0.04 -0.04 2.97 3.01 1xbhA3 CYS 1 HB3 0.10 0.02 -0.14 -0.04 2.97 2.90 1xbhA3 ILE 2 H 0.14 0.13 0.14 -0.55 8.25 8.11 1xbhA3 ILE 2 HA 0.05 0.21 0.95 -0.75 4.18 4.64 1xbhA3 ILE 2 HB -0.13 0.06 0.03 -0.04 1.89 1.80 1xbhA3 ILE 2 HG12 -0.71 0.01 -0.02 -0.04 1.49 0.72 1xbhA3 ILE 2 HG13 -0.40 -0.02 -0.30 -0.04 1.21 0.45 1xbhA3 ILE 2 HG23 -0.20 -0.00 0.07 -0.04 0.93 0.77 1xbhA3 ILE 2 HD13 -0.01 -0.02 0.04 -0.04 0.88 0.84 1xbhA3 TYR 3 H 0.17 0.14 0.02 -0.55 8.29 8.07 1xbhA3 TYR 3 HA 0.20 0.29 0.76 -0.75 4.56 5.05 1xbhA3 TYR 3 HB2 0.09 -0.05 -0.42 -0.04 3.06 2.64 1xbhA3 TYR 3 HB3 0.04 -0.06 0.06 -0.04 2.98 2.99 1xbhA3 TYR 3 HD2 0.07 0.06 -0.15 -0.04 7.15 7.08 1xbhA3 TYR 3 HE2 0.03 -0.11 -0.13 -0.04 6.85 6.60 1xbhA3 TYR 4 H 0.36 0.10 0.17 -0.55 8.29 8.37 1xbhA3 TYR 4 HA 0.05 0.01 0.45 -0.75 4.56 4.31 1xbhA3 TYR 4 HB2 0.03 -0.01 0.11 -0.04 3.06 3.16 1xbhA3 TYR 4 HB3 0.10 0.01 0.14 -0.04 2.98 3.19 1xbhA3 TYR 4 HD2 0.07 -0.06 -0.15 -0.04 7.15 6.97 1xbhA3 TYR 4 HE2 0.04 -0.01 -0.33 -0.04 6.85 6.51 1xbhA3 LYS 5 H -0.35 0.22 0.28 -0.55 8.42 8.01 1xbhA3 LYS 5 HA -0.69 0.27 0.88 -0.75 4.32 4.03 1xbhA3 LYS 5 HB2 -0.28 -0.08 0.03 -0.04 1.87 1.49 1xbhA3 LYS 5 HB3 -0.37 0.18 -0.18 -0.04 1.79 1.38 1xbhA3 LYS 5 HG2 -0.19 -0.02 0.09 -0.04 1.46 1.29 1xbhA3 LYS 5 HG3 -0.19 -0.05 -0.11 -0.04 1.46 1.08 1xbhA3 LYS 5 HD2 -0.32 0.05 -0.04 -0.04 1.69 1.34 1xbhA3 LYS 5 HD3 -0.17 -0.01 -0.01 -0.04 1.68 1.44 1xbhA3 LYS 5 HE2 -0.16 -0.04 -0.08 -0.04 2.99 2.68 1xbhA3 LYS 5 HE3 -0.15 -0.00 -0.04 -0.04 2.99 2.76 1xbhA3 ASP 6 H -0.34 0.62 0.25 -0.55 8.40 8.38 1xbhA3 ASP 6 HA -0.12 -0.02 0.40 -0.75 4.63 4.13 1xbhA3 ASP 6 HB2 -0.14 0.05 -0.42 -0.04 2.71 2.15 1xbhA3 ASP 6 HB3 0.01 0.02 -0.12 -0.04 2.70 2.56 1xbhA3 GLY 7 H -0.04 0.13 0.14 -0.55 8.43 8.12 1xbhA3 GLY 7 HA2 -0.01 0.01 0.36 -0.51 4.01 3.86 1xbhA3 GLY 7 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 1xbhA3 GLU 8 H -0.04 0.03 -0.09 -0.55 8.60 7.96 1xbhA3 GLU 8 HA -0.03 -0.03 0.25 -0.75 4.29 3.72 1xbhA3 GLU 8 HB2 0.00 0.08 -0.15 -0.04 2.09 1.98 1xbhA3 GLU 8 HB3 -0.00 0.02 0.20 -0.04 1.99 2.16 1xbhA3 GLU 8 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 1xbhA3 GLU 8 HG3 -0.02 -0.07 0.05 -0.04 2.34 2.26 1xbhA3 ALA 9 H -0.08 0.00 -0.44 -0.55 8.40 7.34 1xbhA3 ALA 9 HA 0.05 0.04 0.67 -0.75 4.34 4.34 1xbhA3 ALA 9 HB3 0.12 0.05 -0.01 -0.04 1.41 1.53 1xbhA3 LEU 10 H 0.10 0.25 0.18 -0.55 8.37 8.36 1xbhA3 LEU 10 HA -0.43 0.15 0.67 -0.75 4.35 3.99 1xbhA3 LEU 10 HB2 0.12 0.22 0.17 -0.04 1.64 2.10 1xbhA3 LEU 10 HB3 -0.21 -0.16 0.09 -0.04 1.64 1.32 1xbhA3 LEU 10 HG 0.05 0.02 -0.08 -0.04 1.64 1.59 1xbhA3 LEU 10 HD13 -0.03 -0.04 -0.23 -0.04 0.93 0.59 1xbhA3 LEU 10 HD23 0.23 -0.00 -0.19 -0.04 0.89 0.89 1xbhA3 LYS 11 H 0.53 0.75 0.21 -0.55 8.42 9.35 1xbhA3 LYS 11 HA 0.19 0.05 0.47 -0.75 4.32 4.28 1xbhA3 LYS 11 HB2 0.23 0.19 -0.03 -0.04 1.87 2.22 1xbhA3 LYS 11 HB3 0.33 -0.06 -0.15 -0.04 1.79 1.87 1xbhA3 LYS 11 HG2 0.24 -0.03 -0.15 -0.04 1.46 1.48 1xbhA3 LYS 11 HG3 0.09 -0.14 0.13 -0.04 1.46 1.50 1xbhA3 LYS 11 HD2 0.04 0.00 -0.05 -0.04 1.69 1.65 1xbhA3 LYS 11 HD3 0.07 -0.02 -0.02 -0.04 1.68 1.67 1xbhA3 LYS 11 HE2 0.08 0.09 0.06 -0.04 2.99 3.18 1xbhA3 LYS 11 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 1xbhA3 TYR 12 H -0.01 0.09 0.06 -0.55 8.29 7.88 1xbhA3 TYR 12 HA -0.11 0.04 0.24 -0.75 4.56 3.98 1xbhA3 TYR 12 HB2 0.07 -0.09 -0.76 -0.04 3.06 2.24 1xbhA3 TYR 12 HB3 0.05 0.17 -0.10 -0.04 2.98 3.06 1xbhA3 TYR 12 HD2 -0.00 0.11 0.03 -0.04 7.15 7.25 1xbhA3 TYR 12 HE2 -0.01 -0.01 0.02 -0.04 6.85 6.82