============================================================================= 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 -2.156 -3.139 1.241 -99.200 -91.000 TYR 4 0.840 0.726 2.772 -2.594 -99.200 -91.000 TYR 12 0.840 -4.065 -6.085 -1.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbhA15 CYS 1 H 0.03 0.00 0.04 -0.55 8.50 8.02 1xbhA15 CYS 1 HA 0.04 -0.09 0.24 -0.75 4.58 4.01 1xbhA15 CYS 1 HB2 0.03 -0.01 0.07 -0.04 2.97 3.01 1xbhA15 CYS 1 HB3 0.04 -0.03 -0.01 -0.04 2.97 2.93 1xbhA15 ILE 2 H 0.07 0.10 0.11 -0.55 8.25 7.98 1xbhA15 ILE 2 HA 0.08 0.24 0.93 -0.75 4.18 4.67 1xbhA15 ILE 2 HB 0.06 0.02 -0.04 -0.04 1.89 1.90 1xbhA15 ILE 2 HG12 0.04 -0.10 -0.16 -0.04 1.49 1.23 1xbhA15 ILE 2 HG13 0.04 0.03 -0.05 -0.04 1.21 1.19 1xbhA15 ILE 2 HG23 0.07 0.03 0.07 -0.04 0.93 1.05 1xbhA15 ILE 2 HD13 0.05 0.03 -0.11 -0.04 0.88 0.80 1xbhA15 TYR 3 H 0.13 0.13 0.11 -0.55 8.29 8.11 1xbhA15 TYR 3 HA -0.07 0.07 0.47 -0.75 4.56 4.28 1xbhA15 TYR 3 HB2 -0.15 -0.05 0.16 -0.04 3.06 2.98 1xbhA15 TYR 3 HB3 -0.13 0.01 0.19 -0.04 2.98 3.01 1xbhA15 TYR 3 HD2 -0.24 0.16 -0.09 -0.04 7.15 6.94 1xbhA15 TYR 3 HE2 -0.23 -0.01 -0.24 -0.04 6.85 6.34 1xbhA15 TYR 4 H 0.28 0.18 0.59 -0.55 8.29 8.79 1xbhA15 TYR 4 HA 0.05 -0.07 0.35 -0.75 4.56 4.13 1xbhA15 TYR 4 HB2 0.04 -0.04 0.09 -0.04 3.06 3.10 1xbhA15 TYR 4 HB3 0.05 0.06 0.18 -0.04 2.98 3.23 1xbhA15 TYR 4 HD2 0.06 -0.02 -0.11 -0.04 7.15 7.04 1xbhA15 TYR 4 HE2 0.04 -0.03 -0.55 -0.04 6.85 6.27 1xbhA15 LYS 5 H -0.04 0.12 0.13 -0.55 8.42 8.08 1xbhA15 LYS 5 HA -0.56 0.23 1.04 -0.75 4.32 4.26 1xbhA15 LYS 5 HB2 -0.23 0.11 0.01 -0.04 1.87 1.73 1xbhA15 LYS 5 HB3 -0.12 -0.06 0.17 -0.04 1.79 1.74 1xbhA15 LYS 5 HG2 -0.13 -0.03 -0.21 -0.04 1.46 1.05 1xbhA15 LYS 5 HG3 -0.19 0.01 -0.01 -0.04 1.46 1.23 1xbhA15 LYS 5 HD2 -0.12 0.01 0.01 -0.04 1.69 1.54 1xbhA15 LYS 5 HD3 -0.08 -0.03 0.02 -0.04 1.68 1.55 1xbhA15 LYS 5 HE2 -0.09 -0.02 -0.05 -0.04 2.99 2.80 1xbhA15 LYS 5 HE3 -0.10 0.01 -0.02 -0.04 2.99 2.83 1xbhA15 ASP 6 H -0.51 0.76 0.27 -0.55 8.40 8.37 1xbhA15 ASP 6 HA -0.02 0.02 0.37 -0.75 4.63 4.24 1xbhA15 ASP 6 HB2 0.12 0.11 -0.39 -0.04 2.71 2.51 1xbhA15 ASP 6 HB3 0.25 0.02 -0.11 -0.04 2.70 2.82 1xbhA15 GLY 7 H 0.08 0.14 0.15 -0.55 8.43 8.25 1xbhA15 GLY 7 HA2 0.07 0.03 0.33 -0.51 4.01 3.92 1xbhA15 GLY 7 HA3 0.14 0.09 0.35 -0.51 4.01 4.09 1xbhA15 GLU 8 H 0.02 0.01 -0.13 -0.55 8.60 7.95 1xbhA15 GLU 8 HA -0.01 -0.02 0.24 -0.75 4.29 3.75 1xbhA15 GLU 8 HB2 0.01 -0.06 -0.01 -0.04 2.09 1.99 1xbhA15 GLU 8 HB3 0.02 0.11 -0.06 -0.04 1.99 2.02 1xbhA15 GLU 8 HG2 0.01 0.03 0.16 -0.04 2.34 2.49 1xbhA15 GLU 8 HG3 -0.00 -0.01 0.07 -0.04 2.34 2.35 1xbhA15 ALA 9 H -0.01 0.33 -0.49 -0.55 8.40 7.69 1xbhA15 ALA 9 HA 0.01 0.01 0.46 -0.75 4.34 4.06 1xbhA15 ALA 9 HB3 0.15 0.05 0.03 -0.04 1.41 1.60 1xbhA15 LEU 10 H 0.06 0.23 0.21 -0.55 8.37 8.32 1xbhA15 LEU 10 HA -0.81 0.28 0.87 -0.75 4.35 3.93 1xbhA15 LEU 10 HB2 -0.09 -0.06 -0.00 -0.04 1.64 1.45 1xbhA15 LEU 10 HB3 -0.32 0.12 0.12 -0.04 1.64 1.52 1xbhA15 LEU 10 HG -0.21 -0.15 -0.76 -0.04 1.64 0.48 1xbhA15 LEU 10 HD13 -0.22 -0.01 -0.08 -0.04 0.93 0.58 1xbhA15 LEU 10 HD23 -0.34 0.05 0.09 -0.04 0.89 0.65 1xbhA15 LYS 11 H 0.32 0.60 0.19 -0.55 8.42 8.97 1xbhA15 LYS 11 HA 0.13 0.04 0.42 -0.75 4.32 4.15 1xbhA15 LYS 11 HB2 0.32 0.22 -0.09 -0.04 1.87 2.28 1xbhA15 LYS 11 HB3 0.34 -0.02 -0.16 -0.04 1.79 1.91 1xbhA15 LYS 11 HG2 0.11 0.16 -0.05 -0.04 1.46 1.65 1xbhA15 LYS 11 HG3 0.15 -0.12 0.15 -0.04 1.46 1.61 1xbhA15 LYS 11 HD2 0.08 -0.02 0.03 -0.04 1.69 1.74 1xbhA15 LYS 11 HD3 0.08 0.02 -0.03 -0.04 1.68 1.70 1xbhA15 LYS 11 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.86 1xbhA15 LYS 11 HE3 0.03 0.07 -0.03 -0.04 2.99 3.01 1xbhA15 TYR 12 H 0.10 0.16 0.04 -0.55 8.29 8.04 1xbhA15 TYR 12 HA -0.29 0.07 0.26 -0.75 4.56 3.85 1xbhA15 TYR 12 HB2 -0.14 0.02 0.08 -0.04 3.06 2.99 1xbhA15 TYR 12 HB3 -0.13 0.07 0.03 -0.04 2.98 2.91 1xbhA15 TYR 12 HD2 -0.21 0.00 0.03 -0.04 7.15 6.94 1xbhA15 TYR 12 HE2 -0.11 0.02 -0.00 -0.04 6.85 6.71