============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TRP 2 1.040 -3.454 12.619 1.876 -99.200 -91.000 TRP6 2 1.020 -3.607 10.950 3.580 -99.200 -91.000 PHE 6 1.000 -4.249 5.635 5.093 -99.200 -91.000 TYR 7 0.840 -6.758 3.637 -2.792 -99.200 -91.000 PHE 18 1.000 -4.884 -9.721 -0.155 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A57 ASP 2 H 0.14 0.22 0.14 -0.55 8.40 8.35 2fq8A57 ASP 2 HA 0.02 -0.02 0.23 -0.75 4.63 4.11 2fq8A57 ASP 2 HB2 0.09 0.01 0.02 -0.04 2.71 2.79 2fq8A57 ASP 2 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 2fq8A57 TRP 3 H 0.35 0.21 0.13 -0.55 7.97 8.11 2fq8A57 TRP 3 HA 0.04 0.13 0.41 -0.75 4.62 4.44 2fq8A57 TRP 3 HB2 0.01 0.08 0.11 -0.04 3.23 3.38 2fq8A57 TRP 3 HB3 0.01 0.01 0.17 -0.04 3.23 3.38 2fq8A57 TRP 3 HD1 0.01 -0.02 0.06 -0.04 7.22 7.23 2fq8A57 TRP 3 HE1 0.00 0.04 -0.02 -0.04 10.20 10.18 2fq8A57 TRP 3 HE3 -0.03 0.02 -0.00 -0.04 7.59 7.54 2fq8A57 TRP 3 HZ2 -0.06 0.04 -0.02 -0.04 7.44 7.35 2fq8A57 TRP 3 HZ3 -0.35 0.05 0.00 -0.04 7.13 6.79 2fq8A57 TRP 3 HH2 -0.60 0.05 -0.00 -0.04 7.19 6.60 2fq8A57 LEU 4 H -0.59 0.11 -0.34 -0.55 8.37 7.00 2fq8A57 LEU 4 HA -1.97 0.13 0.52 -0.75 4.35 2.28 2fq8A57 LEU 4 HB2 -0.19 -0.02 0.11 -0.04 1.64 1.51 2fq8A57 LEU 4 HB3 -0.19 0.08 0.00 -0.04 1.64 1.49 2fq8A57 LEU 4 HG -0.11 0.00 0.02 -0.04 1.64 1.50 2fq8A57 LEU 4 HD13 0.39 0.02 0.01 -0.04 0.93 1.30 2fq8A57 LEU 4 HD23 -0.07 0.02 -0.03 -0.04 0.89 0.77 2fq8A57 LYS 5 H -0.19 0.10 -0.10 -0.55 8.42 7.67 2fq8A57 LYS 5 HA 0.04 0.06 0.33 -0.75 4.32 4.00 2fq8A57 LYS 5 HB2 -0.05 0.12 0.12 -0.04 1.87 2.01 2fq8A57 LYS 5 HB3 -0.03 0.04 0.07 -0.04 1.79 1.83 2fq8A57 LYS 5 HG2 0.01 0.00 0.05 -0.04 1.46 1.49 2fq8A57 LYS 5 HG3 -0.02 -0.05 0.09 -0.04 1.46 1.44 2fq8A57 LYS 5 HD2 -0.03 0.03 0.03 -0.04 1.69 1.69 2fq8A57 LYS 5 HD3 -0.00 0.02 0.03 -0.04 1.68 1.68 2fq8A57 LYS 5 HE2 -0.00 -0.06 0.06 -0.04 2.99 2.94 2fq8A57 LYS 5 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 2fq8A57 ALA 6 H -0.25 0.12 -1.13 -0.55 8.40 6.59 2fq8A57 ALA 6 HA -0.04 0.01 0.42 -0.75 4.34 3.98 2fq8A57 ALA 6 HB3 -0.03 0.01 0.18 -0.04 1.41 1.53 2fq8A57 PHE 7 H -0.58 0.45 0.20 -0.55 8.34 7.86 2fq8A57 PHE 7 HA -0.16 0.00 0.45 -0.75 4.62 4.15 2fq8A57 PHE 7 HB2 -1.20 0.02 0.19 -0.04 3.15 2.13 2fq8A57 PHE 7 HB3 -0.64 0.03 0.10 -0.04 3.06 2.51 2fq8A57 PHE 7 HD2 -0.06 -0.01 0.03 -0.04 7.28 7.20 2fq8A57 PHE 7 HE2 0.03 0.01 -0.01 -0.04 7.38 7.38 2fq8A57 PHE 7 HZ 0.04 0.02 -0.00 -0.04 7.32 7.33 2fq8A57 TYR 8 H -0.09 0.48 -0.57 -0.55 8.29 7.56 2fq8A57 TYR 8 HA -0.24 0.04 0.43 -0.75 4.56 4.04 2fq8A57 TYR 8 HB2 -0.16 0.06 0.09 -0.04 3.06 3.00 2fq8A57 TYR 8 HB3 -0.12 0.06 0.02 -0.04 2.98 2.91 2fq8A57 TYR 8 HD2 -0.11 -0.05 0.03 -0.04 7.15 6.98 2fq8A57 TYR 8 HE2 -0.05 0.00 -0.02 -0.04 6.85 6.74 2fq8A57 ASP 9 H 0.00 0.44 -0.11 -0.55 8.40 8.19 2fq8A57 ASP 9 HA -0.02 0.05 0.49 -0.75 4.63 4.39 2fq8A57 ASP 9 HB2 -0.01 0.14 0.27 -0.04 2.71 3.07 2fq8A57 ASP 9 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 2fq8A57 LYS 10 H -0.03 0.48 -0.00 -0.55 8.42 8.32 2fq8A57 LYS 10 HA -0.02 0.03 0.40 -0.75 4.32 3.97 2fq8A57 LYS 10 HB2 -0.01 0.08 0.07 -0.04 1.87 1.97 2fq8A57 LYS 10 HB3 0.04 -0.01 0.09 -0.04 1.79 1.87 2fq8A57 LYS 10 HG2 0.03 -0.08 0.09 -0.04 1.46 1.46 2fq8A57 LYS 10 HG3 0.08 0.22 0.08 -0.04 1.46 1.80 2fq8A57 LYS 10 HD2 0.11 -0.02 -0.01 -0.04 1.69 1.73 2fq8A57 LYS 10 HD3 0.13 -0.00 0.02 -0.04 1.68 1.78 2fq8A57 LYS 10 HE2 0.04 -0.00 0.03 -0.04 2.99 3.02 2fq8A57 LYS 10 HE3 0.04 -0.01 0.01 -0.04 2.99 2.99 2fq8A57 VAL 11 H -0.20 0.27 -0.67 -0.55 8.24 7.09 2fq8A57 VAL 11 HA -0.23 0.03 0.50 -0.75 4.13 3.68 2fq8A57 VAL 11 HB -0.30 0.15 0.28 -0.04 2.12 2.21 2fq8A57 VAL 11 HG13 -0.15 -0.03 -0.08 -0.04 0.97 0.67 2fq8A57 VAL 11 HG23 -0.90 -0.05 0.03 -0.04 0.95 -0.02 2fq8A57 ALA 12 H -0.04 0.53 -0.07 -0.55 8.40 8.27 2fq8A57 ALA 12 HA -0.02 0.02 0.46 -0.75 4.34 4.04 2fq8A57 ALA 12 HB3 -0.01 0.06 0.15 -0.04 1.41 1.57 2fq8A57 GLU 13 H -0.06 0.40 -0.39 -0.55 8.60 8.01 2fq8A57 GLU 13 HA -0.04 0.06 0.49 -0.75 4.29 4.05 2fq8A57 GLU 13 HB2 -0.03 0.03 0.09 -0.04 2.09 2.15 2fq8A57 GLU 13 HB3 -0.04 0.14 0.16 -0.04 1.99 2.21 2fq8A57 GLU 13 HG2 -0.03 0.01 -0.10 -0.04 2.34 2.18 2fq8A57 GLU 13 HG3 -0.03 -0.04 0.05 -0.04 2.34 2.28 2fq8A57 LYS 14 H -0.09 0.42 -0.12 -0.55 8.42 8.07 2fq8A57 LYS 14 HA -0.09 0.04 0.47 -0.75 4.32 3.99 2fq8A57 LYS 14 HB2 -0.07 0.10 0.19 -0.04 1.87 2.05 2fq8A57 LYS 14 HB3 -0.11 0.08 0.10 -0.04 1.79 1.82 2fq8A57 LYS 14 HG2 -0.08 -0.02 0.09 -0.04 1.46 1.41 2fq8A57 LYS 14 HG3 -0.04 -0.02 0.06 -0.04 1.46 1.42 2fq8A57 LYS 14 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 2fq8A57 LYS 14 HD3 -0.06 0.02 0.01 -0.04 1.68 1.61 2fq8A57 LYS 14 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2fq8A57 LYS 14 HE3 -0.07 -0.00 -0.05 -0.04 2.99 2.82 2fq8A57 LEU 15 H -0.15 0.37 -0.36 -0.55 8.37 7.68 2fq8A57 LEU 15 HA -0.35 0.05 0.49 -0.75 4.35 3.79 2fq8A57 LEU 15 HB2 -0.14 -0.00 0.09 -0.04 1.64 1.55 2fq8A57 LEU 15 HB3 -0.13 0.06 0.17 -0.04 1.64 1.69 2fq8A57 LEU 15 HG -0.38 0.03 -0.26 -0.04 1.64 0.98 2fq8A57 LEU 15 HD13 -0.15 -0.01 0.05 -0.04 0.93 0.77 2fq8A57 LEU 15 HD23 0.12 -0.01 -0.02 -0.04 0.89 0.94 2fq8A57 LYS 16 H -0.22 0.29 -0.39 -0.55 8.42 7.55 2fq8A57 LYS 16 HA -0.17 0.02 0.42 -0.75 4.32 3.84 2fq8A57 LYS 16 HB2 0.02 0.05 0.17 -0.04 1.87 2.07 2fq8A57 LYS 16 HB3 -0.06 0.09 0.27 -0.04 1.79 2.05 2fq8A57 LYS 16 HG2 0.03 0.02 -0.24 -0.04 1.46 1.23 2fq8A57 LYS 16 HG3 0.15 -0.03 0.01 -0.04 1.46 1.54 2fq8A57 LYS 16 HD2 0.05 -0.02 0.01 -0.04 1.69 1.68 2fq8A57 LYS 16 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 2fq8A57 LYS 16 HE2 0.05 0.01 -0.05 -0.04 2.99 2.96 2fq8A57 LYS 16 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 2fq8A57 GLU 17 H -0.14 0.46 -0.04 -0.55 8.60 8.34 2fq8A57 GLU 17 HA -0.03 -0.00 0.32 -0.75 4.29 3.81 2fq8A57 GLU 17 HB2 -0.05 -0.04 0.11 -0.04 2.09 2.08 2fq8A57 GLU 17 HB3 -0.09 0.04 0.17 -0.04 1.99 2.06 2fq8A57 GLU 17 HG2 -0.04 -0.05 -0.03 -0.04 2.34 2.18 2fq8A57 GLU 17 HG3 -0.05 0.08 -0.37 -0.04 2.34 1.96 2fq8A57 ALA 18 H -0.25 0.30 -0.49 -0.55 8.40 7.42 2fq8A57 ALA 18 HA -0.11 -0.07 0.30 -0.75 4.34 3.71 2fq8A57 ALA 18 HB3 -0.33 -0.04 0.14 -0.04 1.41 1.15 2fq8A57 PHE 19 H -0.91 0.42 -0.20 -0.55 8.34 7.10 2fq8A57 PHE 19 HA -0.00 -0.08 0.15 -0.75 4.62 3.94 2fq8A57 PHE 19 HB2 -0.01 0.20 0.04 -0.04 3.15 3.35 2fq8A57 PHE 19 HB3 -0.01 -0.11 0.08 -0.04 3.06 2.98 2fq8A57 PHE 19 HD2 -0.01 -0.04 0.08 -0.04 7.28 7.27 2fq8A57 PHE 19 HE2 -0.01 -0.10 -0.03 -0.04 7.38 7.20 2fq8A57 PHE 19 HZ -0.01 -0.10 -0.07 -0.04 7.32 7.10