============================================================================= 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 -3.500 12.587 1.941 -99.200 -91.000 TRP6 2 1.020 -3.928 10.912 3.590 -99.200 -91.000 PHE 6 1.000 -5.629 5.578 4.056 -99.200 -91.000 TYR 7 0.840 -6.592 3.966 -3.769 -99.200 -91.000 PHE 18 1.000 -5.746 -9.711 1.395 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A31 ASP 2 H 0.14 0.20 0.14 -0.55 8.40 8.34 2fq8A31 ASP 2 HA -0.01 -0.01 0.25 -0.75 4.63 4.10 2fq8A31 ASP 2 HB2 0.03 0.04 0.02 -0.04 2.71 2.76 2fq8A31 ASP 2 HB3 0.05 0.06 0.07 -0.04 2.70 2.84 2fq8A31 TRP 3 H 0.36 0.19 0.12 -0.55 7.97 8.10 2fq8A31 TRP 3 HA 0.04 0.12 0.38 -0.75 4.62 4.42 2fq8A31 TRP 3 HB2 0.02 0.08 0.10 -0.04 3.23 3.40 2fq8A31 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.38 2fq8A31 TRP 3 HD1 0.02 -0.04 0.05 -0.04 7.22 7.21 2fq8A31 TRP 3 HE1 0.02 0.04 -0.03 -0.04 10.20 10.20 2fq8A31 TRP 3 HE3 0.02 0.02 -0.02 -0.04 7.59 7.57 2fq8A31 TRP 3 HZ2 -0.04 0.03 -0.02 -0.04 7.44 7.37 2fq8A31 TRP 3 HZ3 -0.16 0.05 -0.01 -0.04 7.13 6.97 2fq8A31 TRP 3 HH2 -0.58 0.05 -0.01 -0.04 7.19 6.62 2fq8A31 LEU 4 H -0.52 0.10 -0.46 -0.55 8.37 6.94 2fq8A31 LEU 4 HA -1.75 0.12 0.55 -0.75 4.35 2.51 2fq8A31 LEU 4 HB2 -0.15 -0.01 0.10 -0.04 1.64 1.53 2fq8A31 LEU 4 HB3 -0.21 0.08 -0.01 -0.04 1.64 1.46 2fq8A31 LEU 4 HG -0.16 0.00 0.01 -0.04 1.64 1.45 2fq8A31 LEU 4 HD13 0.42 0.02 0.00 -0.04 0.93 1.33 2fq8A31 LEU 4 HD23 0.08 0.01 -0.03 -0.04 0.89 0.91 2fq8A31 LYS 5 H -0.23 0.10 -0.09 -0.55 8.42 7.65 2fq8A31 LYS 5 HA -0.16 0.04 0.35 -0.75 4.32 3.79 2fq8A31 LYS 5 HB2 -0.10 0.00 0.14 -0.04 1.87 1.87 2fq8A31 LYS 5 HB3 -0.09 0.10 0.19 -0.04 1.79 1.94 2fq8A31 LYS 5 HG2 -0.04 0.04 -0.16 -0.04 1.46 1.26 2fq8A31 LYS 5 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.35 2fq8A31 LYS 5 HD2 -0.03 0.02 0.01 -0.04 1.69 1.65 2fq8A31 LYS 5 HD3 -0.06 -0.01 0.04 -0.04 1.68 1.61 2fq8A31 LYS 5 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.93 2fq8A31 LYS 5 HE3 -0.02 0.02 0.00 -0.04 2.99 2.96 2fq8A31 ALA 6 H -0.25 0.19 -1.07 -0.55 8.40 6.73 2fq8A31 ALA 6 HA -0.05 0.01 0.40 -0.75 4.34 3.96 2fq8A31 ALA 6 HB3 -0.05 -0.01 0.13 -0.04 1.41 1.45 2fq8A31 PHE 7 H -0.56 0.34 0.22 -0.55 8.34 7.79 2fq8A31 PHE 7 HA -0.18 0.02 0.44 -0.75 4.62 4.14 2fq8A31 PHE 7 HB2 -1.21 0.01 0.17 -0.04 3.15 2.07 2fq8A31 PHE 7 HB3 -0.70 0.00 0.16 -0.04 3.06 2.49 2fq8A31 PHE 7 HD2 -0.02 -0.01 0.03 -0.04 7.28 7.24 2fq8A31 PHE 7 HE2 0.06 0.01 0.00 -0.04 7.38 7.41 2fq8A31 PHE 7 HZ 0.05 0.02 0.01 -0.04 7.32 7.36 2fq8A31 TYR 8 H -0.07 0.54 -0.52 -0.55 8.29 7.69 2fq8A31 TYR 8 HA -0.34 0.05 0.47 -0.75 4.56 4.00 2fq8A31 TYR 8 HB2 -0.18 0.08 0.08 -0.04 3.06 3.00 2fq8A31 TYR 8 HB3 -0.14 0.03 0.13 -0.04 2.98 2.96 2fq8A31 TYR 8 HD2 -0.12 -0.00 -0.06 -0.04 7.15 6.93 2fq8A31 TYR 8 HE2 -0.05 0.01 -0.02 -0.04 6.85 6.74 2fq8A31 ASP 9 H 0.01 0.48 0.08 -0.55 8.40 8.42 2fq8A31 ASP 9 HA -0.07 0.02 0.41 -0.75 4.63 4.25 2fq8A31 ASP 9 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.71 2fq8A31 ASP 9 HB3 -0.00 0.02 0.17 -0.04 2.70 2.85 2fq8A31 LYS 10 H -0.09 0.43 -0.37 -0.55 8.42 7.83 2fq8A31 LYS 10 HA -0.04 0.03 0.42 -0.75 4.32 3.97 2fq8A31 LYS 10 HB2 0.01 0.22 0.14 -0.04 1.87 2.20 2fq8A31 LYS 10 HB3 -0.00 0.05 0.06 -0.04 1.79 1.85 2fq8A31 LYS 10 HG2 0.03 -0.03 0.04 -0.04 1.46 1.45 2fq8A31 LYS 10 HG3 0.03 -0.02 0.04 -0.04 1.46 1.48 2fq8A31 LYS 10 HD2 0.18 0.01 -0.03 -0.04 1.69 1.80 2fq8A31 LYS 10 HD3 0.18 -0.01 -0.03 -0.04 1.68 1.79 2fq8A31 LYS 10 HE2 0.08 -0.00 -0.00 -0.04 2.99 3.02 2fq8A31 LYS 10 HE3 0.08 -0.00 -0.01 -0.04 2.99 3.01 2fq8A31 VAL 11 H -0.31 0.38 -0.39 -0.55 8.24 7.37 2fq8A31 VAL 11 HA -0.20 0.03 0.53 -0.75 4.13 3.73 2fq8A31 VAL 11 HB -0.73 0.38 0.31 -0.04 2.12 2.04 2fq8A31 VAL 11 HG13 -0.43 0.03 -0.01 -0.04 0.97 0.51 2fq8A31 VAL 11 HG23 -0.37 -0.03 0.07 -0.04 0.95 0.58 2fq8A31 ALA 12 H -0.24 0.53 -0.01 -0.55 8.40 8.14 2fq8A31 ALA 12 HA -0.12 0.02 0.40 -0.75 4.34 3.89 2fq8A31 ALA 12 HB3 -0.13 0.02 0.09 -0.04 1.41 1.34 2fq8A31 GLU 13 H -0.11 0.32 -0.58 -0.55 8.60 7.68 2fq8A31 GLU 13 HA -0.07 0.05 0.45 -0.75 4.29 3.96 2fq8A31 GLU 13 HB2 -0.06 0.24 0.17 -0.04 2.09 2.40 2fq8A31 GLU 13 HB3 -0.06 0.08 0.13 -0.04 1.99 2.09 2fq8A31 GLU 13 HG2 -0.04 -0.02 -0.07 -0.04 2.34 2.17 2fq8A31 GLU 13 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.29 2fq8A31 LYS 14 H -0.10 0.41 -0.08 -0.55 8.42 8.10 2fq8A31 LYS 14 HA -0.10 0.06 0.51 -0.75 4.32 4.04 2fq8A31 LYS 14 HB2 -0.08 0.08 0.21 -0.04 1.87 2.03 2fq8A31 LYS 14 HB3 -0.07 -0.04 0.08 -0.04 1.79 1.72 2fq8A31 LYS 14 HG2 -0.04 -0.04 0.04 -0.04 1.46 1.38 2fq8A31 LYS 14 HG3 -0.05 0.28 0.19 -0.04 1.46 1.84 2fq8A31 LYS 14 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.68 2fq8A31 LYS 14 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 2fq8A31 LYS 14 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 2fq8A31 LYS 14 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2fq8A31 LEU 15 H -0.15 0.49 -0.11 -0.55 8.37 8.06 2fq8A31 LEU 15 HA -0.42 0.02 0.47 -0.75 4.35 3.66 2fq8A31 LEU 15 HB2 -0.10 0.20 0.16 -0.04 1.64 1.86 2fq8A31 LEU 15 HB3 0.01 0.03 -0.05 -0.04 1.64 1.59 2fq8A31 LEU 15 HG 0.10 -0.02 0.07 -0.04 1.64 1.74 2fq8A31 LEU 15 HD13 -0.04 -0.02 -0.02 -0.04 0.93 0.80 2fq8A31 LEU 15 HD23 0.14 -0.01 -0.01 -0.04 0.89 0.97 2fq8A31 LYS 16 H -0.20 0.26 -0.48 -0.55 8.42 7.44 2fq8A31 LYS 16 HA -0.15 0.06 0.41 -0.75 4.32 3.89 2fq8A31 LYS 16 HB2 -0.03 -0.09 0.08 -0.04 1.87 1.79 2fq8A31 LYS 16 HB3 -0.06 0.24 0.21 -0.04 1.79 2.13 2fq8A31 LYS 16 HG2 -0.07 -0.11 0.22 -0.04 1.46 1.46 2fq8A31 LYS 16 HG3 -0.11 0.09 0.09 -0.04 1.46 1.49 2fq8A31 LYS 16 HD2 -0.03 -0.08 -0.03 -0.04 1.69 1.51 2fq8A31 LYS 16 HD3 -0.05 -0.07 -0.04 -0.04 1.68 1.49 2fq8A31 LYS 16 HE2 -0.07 0.02 -0.66 -0.04 2.99 2.24 2fq8A31 LYS 16 HE3 -0.04 0.05 -0.28 -0.04 2.99 2.68 2fq8A31 GLU 17 H -0.21 0.22 -0.35 -0.55 8.60 7.72 2fq8A31 GLU 17 HA -0.10 0.03 0.44 -0.75 4.29 3.91 2fq8A31 GLU 17 HB2 -0.11 0.15 0.22 -0.04 2.09 2.30 2fq8A31 GLU 17 HB3 -0.11 -0.02 0.03 -0.04 1.99 1.86 2fq8A31 GLU 17 HG2 -0.06 0.01 0.05 -0.04 2.34 2.30 2fq8A31 GLU 17 HG3 -0.06 -0.02 0.03 -0.04 2.34 2.24 2fq8A31 ALA 18 H -0.30 0.41 -0.11 -0.55 8.40 7.85 2fq8A31 ALA 18 HA -0.14 -0.08 0.32 -0.75 4.34 3.69 2fq8A31 ALA 18 HB3 -0.43 0.02 0.15 -0.04 1.41 1.10 2fq8A31 PHE 19 H -1.32 0.38 -0.16 -0.55 8.34 6.69 2fq8A31 PHE 19 HA -0.01 0.19 0.71 -0.75 4.62 4.76 2fq8A31 PHE 19 HB2 -0.01 -0.04 0.06 -0.04 3.15 3.11 2fq8A31 PHE 19 HB3 -0.01 -0.04 -0.05 -0.04 3.06 2.92 2fq8A31 PHE 19 HD2 -0.02 -0.03 0.02 -0.04 7.28 7.20 2fq8A31 PHE 19 HE2 -0.03 -0.08 -0.04 -0.04 7.38 7.18 2fq8A31 PHE 19 HZ -0.04 -0.11 -0.07 -0.04 7.32 7.05