============================================================================= 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 -2.858 12.648 1.922 -99.200 -91.000 TRP6 2 1.020 -3.001 10.918 3.567 -99.200 -91.000 PHE 6 1.000 -4.080 5.894 4.942 -99.200 -91.000 TYR 7 0.840 -7.105 3.655 -2.618 -99.200 -91.000 PHE 18 1.000 -4.965 -9.438 0.109 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A54 ASP 2 H 0.14 0.23 0.14 -0.55 8.40 8.36 2fq8A54 ASP 2 HA 0.02 -0.01 0.23 -0.75 4.63 4.11 2fq8A54 ASP 2 HB2 0.10 0.01 0.01 -0.04 2.71 2.79 2fq8A54 ASP 2 HB3 0.04 0.04 0.03 -0.04 2.70 2.77 2fq8A54 TRP 3 H 0.35 0.21 0.12 -0.55 7.97 8.11 2fq8A54 TRP 3 HA 0.04 0.13 0.40 -0.75 4.62 4.43 2fq8A54 TRP 3 HB2 0.00 0.08 0.10 -0.04 3.23 3.37 2fq8A54 TRP 3 HB3 0.01 0.01 0.16 -0.04 3.23 3.38 2fq8A54 TRP 3 HD1 0.02 -0.01 0.06 -0.04 7.22 7.25 2fq8A54 TRP 3 HE1 0.04 0.04 -0.02 -0.04 10.20 10.22 2fq8A54 TRP 3 HE3 -0.04 0.02 -0.03 -0.04 7.59 7.50 2fq8A54 TRP 3 HZ2 0.09 0.04 -0.02 -0.04 7.44 7.50 2fq8A54 TRP 3 HZ3 -0.45 0.05 -0.00 -0.04 7.13 6.68 2fq8A54 TRP 3 HH2 -0.30 0.05 -0.00 -0.04 7.19 6.90 2fq8A54 LEU 4 H -0.63 0.12 -0.34 -0.55 8.37 6.97 2fq8A54 LEU 4 HA -2.01 0.13 0.51 -0.75 4.35 2.23 2fq8A54 LEU 4 HB2 -0.21 -0.01 0.12 -0.04 1.64 1.49 2fq8A54 LEU 4 HB3 -0.23 0.08 0.01 -0.04 1.64 1.47 2fq8A54 LEU 4 HG -0.01 0.00 0.02 -0.04 1.64 1.62 2fq8A54 LEU 4 HD13 0.35 0.02 0.01 -0.04 0.93 1.26 2fq8A54 LEU 4 HD23 -0.12 0.01 -0.02 -0.04 0.89 0.72 2fq8A54 LYS 5 H -0.21 0.11 -0.09 -0.55 8.42 7.68 2fq8A54 LYS 5 HA 0.02 0.06 0.34 -0.75 4.32 3.99 2fq8A54 LYS 5 HB2 -0.05 0.14 0.08 -0.04 1.87 2.00 2fq8A54 LYS 5 HB3 -0.02 0.04 0.09 -0.04 1.79 1.86 2fq8A54 LYS 5 HG2 -0.04 -0.10 0.09 -0.04 1.46 1.37 2fq8A54 LYS 5 HG3 -0.02 -0.01 0.09 -0.04 1.46 1.49 2fq8A54 LYS 5 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2fq8A54 LYS 5 HD3 -0.01 0.04 0.04 -0.04 1.68 1.71 2fq8A54 LYS 5 HE2 0.07 -0.01 0.03 -0.04 2.99 3.03 2fq8A54 LYS 5 HE3 0.04 -0.01 0.00 -0.04 2.99 2.98 2fq8A54 ALA 6 H -0.25 0.11 -1.11 -0.55 8.40 6.60 2fq8A54 ALA 6 HA -0.02 0.01 0.42 -0.75 4.34 4.00 2fq8A54 ALA 6 HB3 -0.02 0.02 0.17 -0.04 1.41 1.55 2fq8A54 PHE 7 H -0.58 0.37 0.19 -0.55 8.34 7.77 2fq8A54 PHE 7 HA -0.15 0.00 0.47 -0.75 4.62 4.19 2fq8A54 PHE 7 HB2 -1.44 0.01 0.18 -0.04 3.15 1.86 2fq8A54 PHE 7 HB3 -0.74 0.03 0.15 -0.04 3.06 2.46 2fq8A54 PHE 7 HD2 0.02 -0.03 0.09 -0.04 7.28 7.31 2fq8A54 PHE 7 HE2 0.08 0.01 -0.01 -0.04 7.38 7.42 2fq8A54 PHE 7 HZ 0.06 0.02 -0.00 -0.04 7.32 7.35 2fq8A54 TYR 8 H -0.08 0.49 -0.46 -0.55 8.29 7.70 2fq8A54 TYR 8 HA -0.26 0.03 0.41 -0.75 4.56 4.00 2fq8A54 TYR 8 HB2 -0.18 0.04 0.11 -0.04 3.06 3.00 2fq8A54 TYR 8 HB3 -0.11 0.07 0.05 -0.04 2.98 2.94 2fq8A54 TYR 8 HD2 -0.12 -0.04 0.05 -0.04 7.15 6.99 2fq8A54 TYR 8 HE2 -0.08 -0.00 -0.01 -0.04 6.85 6.72 2fq8A54 ASP 9 H 0.05 0.40 -0.13 -0.55 8.40 8.17 2fq8A54 ASP 9 HA 0.00 0.04 0.42 -0.75 4.63 4.35 2fq8A54 ASP 9 HB2 0.03 0.14 0.24 -0.04 2.71 3.08 2fq8A54 ASP 9 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 2fq8A54 LYS 10 H 0.08 0.46 -0.05 -0.55 8.42 8.35 2fq8A54 LYS 10 HA 0.06 0.03 0.40 -0.75 4.32 4.05 2fq8A54 LYS 10 HB2 0.14 0.06 0.16 -0.04 1.87 2.19 2fq8A54 LYS 10 HB3 0.27 0.08 0.05 -0.04 1.79 2.15 2fq8A54 LYS 10 HG2 0.08 -0.02 0.10 -0.04 1.46 1.58 2fq8A54 LYS 10 HG3 0.11 0.00 0.04 -0.04 1.46 1.57 2fq8A54 LYS 10 HD2 0.12 -0.03 -0.09 -0.04 1.69 1.65 2fq8A54 LYS 10 HD3 0.09 0.00 0.01 -0.04 1.68 1.74 2fq8A54 LYS 10 HE2 0.14 -0.01 -0.01 -0.04 2.99 3.07 2fq8A54 LYS 10 HE3 0.40 0.04 -0.04 -0.04 2.99 3.34 2fq8A54 VAL 11 H 0.02 0.30 -0.69 -0.55 8.24 7.32 2fq8A54 VAL 11 HA -0.05 -0.01 0.44 -0.75 4.13 3.75 2fq8A54 VAL 11 HB -0.16 0.20 0.36 -0.04 2.12 2.47 2fq8A54 VAL 11 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 2fq8A54 VAL 11 HG23 -0.55 -0.05 0.04 -0.04 0.95 0.35 2fq8A54 ALA 12 H 0.03 0.52 -0.12 -0.55 8.40 8.28 2fq8A54 ALA 12 HA 0.04 -0.00 0.47 -0.75 4.34 4.10 2fq8A54 ALA 12 HB3 0.02 0.03 0.12 -0.04 1.41 1.54 2fq8A54 GLU 13 H 0.01 0.33 -0.50 -0.55 8.60 7.89 2fq8A54 GLU 13 HA -0.01 0.04 0.43 -0.75 4.29 3.99 2fq8A54 GLU 13 HB2 0.02 0.11 0.29 -0.04 2.09 2.47 2fq8A54 GLU 13 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 2fq8A54 GLU 13 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 2fq8A54 GLU 13 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 2fq8A54 LYS 14 H -0.01 0.43 -0.12 -0.55 8.42 8.16 2fq8A54 LYS 14 HA -0.06 0.05 0.50 -0.75 4.32 4.06 2fq8A54 LYS 14 HB2 -0.00 -0.00 0.13 -0.04 1.87 1.96 2fq8A54 LYS 14 HB3 -0.02 0.14 0.18 -0.04 1.79 2.04 2fq8A54 LYS 14 HG2 -0.03 0.00 -0.07 -0.04 1.46 1.32 2fq8A54 LYS 14 HG3 -0.06 -0.05 0.07 -0.04 1.46 1.38 2fq8A54 LYS 14 HD2 0.00 -0.00 0.04 -0.04 1.69 1.69 2fq8A54 LYS 14 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2fq8A54 LYS 14 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 2fq8A54 LYS 14 HE3 -0.03 -0.01 0.02 -0.04 2.99 2.94 2fq8A54 LEU 15 H -0.08 0.36 -0.20 -0.55 8.37 7.91 2fq8A54 LEU 15 HA -0.34 -0.00 0.41 -0.75 4.35 3.67 2fq8A54 LEU 15 HB2 0.01 0.08 0.21 -0.04 1.64 1.89 2fq8A54 LEU 15 HB3 0.21 0.00 -0.02 -0.04 1.64 1.79 2fq8A54 LEU 15 HG 0.07 -0.03 0.06 -0.04 1.64 1.69 2fq8A54 LEU 15 HD13 0.03 0.04 0.01 -0.04 0.93 0.96 2fq8A54 LEU 15 HD23 0.32 -0.01 0.00 -0.04 0.89 1.15 2fq8A54 LYS 16 H -0.18 0.31 -0.50 -0.55 8.42 7.50 2fq8A54 LYS 16 HA -0.15 -0.03 0.36 -0.75 4.32 3.75 2fq8A54 LYS 16 HB2 -0.06 0.16 0.26 -0.04 1.87 2.18 2fq8A54 LYS 16 HB3 -0.05 -0.02 -0.01 -0.04 1.79 1.66 2fq8A54 LYS 16 HG2 0.07 -0.03 0.05 -0.04 1.46 1.50 2fq8A54 LYS 16 HG3 0.06 0.01 0.04 -0.04 1.46 1.52 2fq8A54 LYS 16 HD2 0.01 -0.04 -0.04 -0.04 1.69 1.58 2fq8A54 LYS 16 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 2fq8A54 LYS 16 HE2 0.04 0.01 -0.00 -0.04 2.99 3.00 2fq8A54 LYS 16 HE3 0.03 -0.04 -0.02 -0.04 2.99 2.92 2fq8A54 GLU 17 H -0.19 0.24 -0.25 -0.55 8.60 7.86 2fq8A54 GLU 17 HA -0.09 0.00 0.37 -0.75 4.29 3.82 2fq8A54 GLU 17 HB2 -0.07 -0.01 0.15 -0.04 2.09 2.11 2fq8A54 GLU 17 HB3 -0.11 0.03 0.21 -0.04 1.99 2.08 2fq8A54 GLU 17 HG2 -0.04 -0.08 0.01 -0.04 2.34 2.18 2fq8A54 GLU 17 HG3 -0.06 0.02 -0.16 -0.04 2.34 2.09 2fq8A54 ALA 18 H -0.27 0.43 -0.06 -0.55 8.40 7.96 2fq8A54 ALA 18 HA -0.11 -0.09 0.32 -0.75 4.34 3.70 2fq8A54 ALA 18 HB3 -0.27 -0.01 0.12 -0.04 1.41 1.21 2fq8A54 PHE 19 H -1.19 0.35 -0.17 -0.55 8.34 6.77 2fq8A54 PHE 19 HA 0.00 0.16 0.71 -0.75 4.62 4.74 2fq8A54 PHE 19 HB2 -0.00 -0.05 0.06 -0.04 3.15 3.12 2fq8A54 PHE 19 HB3 -0.00 -0.06 -0.04 -0.04 3.06 2.93 2fq8A54 PHE 19 HD2 -0.00 -0.05 0.03 -0.04 7.28 7.22 2fq8A54 PHE 19 HE2 -0.01 -0.09 -0.04 -0.04 7.38 7.20 2fq8A54 PHE 19 HZ -0.01 -0.11 -0.13 -0.04 7.32 7.03