============================================================================= 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 -3.321 12.890 1.394 -99.200 -91.000 TRP6 2 1.020 -3.568 11.476 3.305 -99.200 -91.000 PHE 6 1.000 -4.803 6.151 5.077 -99.200 -91.000 TYR 7 0.840 -7.256 3.457 -2.178 -99.200 -91.000 PHE 18 1.000 -4.739 -8.802 -0.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A3 ASP 2 H 0.13 0.22 0.14 -0.55 8.40 8.34 2fq8A3 ASP 2 HA -0.00 -0.01 0.24 -0.75 4.63 4.10 2fq8A3 ASP 2 HB2 0.04 0.04 0.03 -0.04 2.71 2.77 2fq8A3 ASP 2 HB3 0.06 0.05 0.07 -0.04 2.70 2.84 2fq8A3 TRP 3 H 0.35 0.20 0.13 -0.55 7.97 8.11 2fq8A3 TRP 3 HA 0.04 0.12 0.40 -0.75 4.62 4.43 2fq8A3 TRP 3 HB2 0.02 0.08 0.11 -0.04 3.23 3.40 2fq8A3 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.39 2fq8A3 TRP 3 HD1 0.01 -0.03 0.05 -0.04 7.22 7.22 2fq8A3 TRP 3 HE1 0.01 0.04 -0.02 -0.04 10.20 10.18 2fq8A3 TRP 3 HE3 0.02 0.02 -0.00 -0.04 7.59 7.60 2fq8A3 TRP 3 HZ2 -0.08 0.04 -0.02 -0.04 7.44 7.34 2fq8A3 TRP 3 HZ3 -0.14 0.04 0.01 -0.04 7.13 7.00 2fq8A3 TRP 3 HH2 -0.56 0.05 0.00 -0.04 7.19 6.64 2fq8A3 LEU 4 H -0.53 0.10 -0.43 -0.55 8.37 6.97 2fq8A3 LEU 4 HA -1.82 0.11 0.55 -0.75 4.35 2.43 2fq8A3 LEU 4 HB2 -0.17 -0.01 0.10 -0.04 1.64 1.53 2fq8A3 LEU 4 HB3 -0.21 0.08 -0.00 -0.04 1.64 1.47 2fq8A3 LEU 4 HG -0.14 -0.00 0.02 -0.04 1.64 1.48 2fq8A3 LEU 4 HD13 0.39 0.02 0.01 -0.04 0.93 1.30 2fq8A3 LEU 4 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 2fq8A3 LYS 5 H -0.22 0.10 -0.10 -0.55 8.42 7.65 2fq8A3 LYS 5 HA -0.11 0.04 0.32 -0.75 4.32 3.82 2fq8A3 LYS 5 HB2 -0.09 -0.03 0.13 -0.04 1.87 1.85 2fq8A3 LYS 5 HB3 -0.07 0.15 0.11 -0.04 1.79 1.93 2fq8A3 LYS 5 HG2 -0.04 0.01 -0.06 -0.04 1.46 1.33 2fq8A3 LYS 5 HG3 -0.06 0.01 0.05 -0.04 1.46 1.42 2fq8A3 LYS 5 HD2 -0.03 -0.03 0.01 -0.04 1.69 1.60 2fq8A3 LYS 5 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 2fq8A3 LYS 5 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 2fq8A3 LYS 5 HE3 -0.02 -0.00 0.00 -0.04 2.99 2.93 2fq8A3 ALA 6 H -0.25 0.17 -1.07 -0.55 8.40 6.71 2fq8A3 ALA 6 HA -0.05 0.02 0.38 -0.75 4.34 3.94 2fq8A3 ALA 6 HB3 -0.04 -0.01 0.16 -0.04 1.41 1.48 2fq8A3 PHE 7 H -0.53 0.41 0.20 -0.55 8.34 7.87 2fq8A3 PHE 7 HA -0.16 0.01 0.49 -0.75 4.62 4.21 2fq8A3 PHE 7 HB2 -1.08 0.03 0.21 -0.04 3.15 2.27 2fq8A3 PHE 7 HB3 -0.50 0.02 0.18 -0.04 3.06 2.72 2fq8A3 PHE 7 HD2 0.00 -0.00 0.01 -0.04 7.28 7.26 2fq8A3 PHE 7 HE2 0.06 0.02 -0.01 -0.04 7.38 7.40 2fq8A3 PHE 7 HZ 0.05 0.02 -0.01 -0.04 7.32 7.34 2fq8A3 TYR 8 H -0.01 0.70 -0.17 -0.55 8.29 8.26 2fq8A3 TYR 8 HA -0.23 0.01 0.38 -0.75 4.56 3.97 2fq8A3 TYR 8 HB2 -0.14 0.06 0.05 -0.04 3.06 2.99 2fq8A3 TYR 8 HB3 -0.11 0.08 -0.03 -0.04 2.98 2.88 2fq8A3 TYR 8 HD2 -0.05 -0.00 -0.02 -0.04 7.15 7.03 2fq8A3 TYR 8 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 2fq8A3 ASP 9 H -0.06 0.34 -0.62 -0.55 8.40 7.52 2fq8A3 ASP 9 HA -0.04 0.06 0.59 -0.75 4.63 4.49 2fq8A3 ASP 9 HB2 -0.04 0.19 0.26 -0.04 2.71 3.09 2fq8A3 ASP 9 HB3 -0.03 -0.07 0.05 -0.04 2.70 2.61 2fq8A3 LYS 10 H -0.12 0.50 0.08 -0.55 8.42 8.33 2fq8A3 LYS 10 HA -0.07 0.04 0.45 -0.75 4.32 3.98 2fq8A3 LYS 10 HB2 -0.05 0.10 0.23 -0.04 1.87 2.12 2fq8A3 LYS 10 HB3 -0.14 0.02 0.04 -0.04 1.79 1.67 2fq8A3 LYS 10 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 2fq8A3 LYS 10 HG3 -0.02 -0.02 0.10 -0.04 1.46 1.48 2fq8A3 LYS 10 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 2fq8A3 LYS 10 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 2fq8A3 LYS 10 HE2 0.02 -0.00 0.00 -0.04 2.99 2.97 2fq8A3 LYS 10 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 2fq8A3 VAL 11 H -0.35 0.44 -0.30 -0.55 8.24 7.48 2fq8A3 VAL 11 HA -0.26 0.07 0.51 -0.75 4.13 3.69 2fq8A3 VAL 11 HB -0.38 -0.02 0.02 -0.04 2.12 1.70 2fq8A3 VAL 11 HG13 -0.85 0.02 0.03 -0.04 0.97 0.13 2fq8A3 VAL 11 HG23 -0.53 0.00 0.05 -0.04 0.95 0.43 2fq8A3 ALA 12 H -0.23 0.44 -0.16 -0.55 8.40 7.90 2fq8A3 ALA 12 HA -0.11 0.01 0.38 -0.75 4.34 3.86 2fq8A3 ALA 12 HB3 -0.06 0.11 0.17 -0.04 1.41 1.59 2fq8A3 GLU 13 H -0.12 0.35 -0.65 -0.55 8.60 7.63 2fq8A3 GLU 13 HA -0.06 0.05 0.50 -0.75 4.29 4.02 2fq8A3 GLU 13 HB2 -0.07 0.28 0.19 -0.04 2.09 2.46 2fq8A3 GLU 13 HB3 -0.07 0.04 0.10 -0.04 1.99 2.01 2fq8A3 GLU 13 HG2 -0.04 -0.04 0.07 -0.04 2.34 2.29 2fq8A3 GLU 13 HG3 -0.03 -0.01 0.03 -0.04 2.34 2.29 2fq8A3 LYS 14 H -0.13 0.43 -0.04 -0.55 8.42 8.12 2fq8A3 LYS 14 HA -0.12 0.02 0.45 -0.75 4.32 3.92 2fq8A3 LYS 14 HB2 -0.14 0.15 0.26 -0.04 1.87 2.10 2fq8A3 LYS 14 HB3 -0.14 -0.02 0.04 -0.04 1.79 1.63 2fq8A3 LYS 14 HG2 -0.08 -0.02 0.06 -0.04 1.46 1.39 2fq8A3 LYS 14 HG3 -0.08 -0.03 0.10 -0.04 1.46 1.41 2fq8A3 LYS 14 HD2 -0.07 -0.06 0.02 -0.04 1.69 1.54 2fq8A3 LYS 14 HD3 -0.09 0.24 0.14 -0.04 1.68 1.93 2fq8A3 LYS 14 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 2fq8A3 LYS 14 HE3 -0.03 -0.02 0.02 -0.04 2.99 2.91 2fq8A3 LEU 15 H -0.22 0.34 -0.55 -0.55 8.37 7.40 2fq8A3 LEU 15 HA -0.52 0.05 0.54 -0.75 4.35 3.66 2fq8A3 LEU 15 HB2 -0.19 0.10 0.13 -0.04 1.64 1.64 2fq8A3 LEU 15 HB3 -0.20 -0.01 -0.03 -0.04 1.64 1.35 2fq8A3 LEU 15 HG -0.11 -0.04 -0.06 -0.04 1.64 1.39 2fq8A3 LEU 15 HD13 -0.10 -0.01 0.01 -0.04 0.93 0.79 2fq8A3 LEU 15 HD23 -0.18 0.05 -0.12 -0.04 0.89 0.60 2fq8A3 LYS 16 H -0.24 0.30 -0.32 -0.55 8.42 7.61 2fq8A3 LYS 16 HA 0.19 -0.00 0.39 -0.75 4.32 4.14 2fq8A3 LYS 16 HB2 0.03 0.06 0.20 -0.04 1.87 2.12 2fq8A3 LYS 16 HB3 -0.06 0.19 0.29 -0.04 1.79 2.16 2fq8A3 LYS 16 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 2fq8A3 LYS 16 HG3 0.06 0.02 -0.20 -0.04 1.46 1.29 2fq8A3 LYS 16 HD2 0.13 -0.02 0.03 -0.04 1.69 1.80 2fq8A3 LYS 16 HD3 0.09 0.01 0.04 -0.04 1.68 1.78 2fq8A3 LYS 16 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 2fq8A3 LYS 16 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 2fq8A3 GLU 17 H -0.19 0.31 -0.21 -0.55 8.60 7.97 2fq8A3 GLU 17 HA -0.05 0.04 0.40 -0.75 4.29 3.92 2fq8A3 GLU 17 HB2 -0.12 0.06 0.15 -0.04 2.09 2.14 2fq8A3 GLU 17 HB3 -0.09 0.02 -0.03 -0.04 1.99 1.85 2fq8A3 GLU 17 HG2 -0.04 0.01 0.02 -0.04 2.34 2.29 2fq8A3 GLU 17 HG3 -0.05 -0.01 0.01 -0.04 2.34 2.25 2fq8A3 ALA 18 H -0.29 0.34 -0.16 -0.55 8.40 7.75 2fq8A3 ALA 18 HA -0.13 -0.05 0.33 -0.75 4.34 3.73 2fq8A3 ALA 18 HB3 -0.35 -0.02 0.14 -0.04 1.41 1.14 2fq8A3 PHE 19 H -0.97 0.44 -0.34 -0.55 8.34 6.92 2fq8A3 PHE 19 HA -0.02 -0.08 0.14 -0.75 4.62 3.91 2fq8A3 PHE 19 HB2 -0.02 0.20 0.02 -0.04 3.15 3.30 2fq8A3 PHE 19 HB3 -0.02 -0.11 0.07 -0.04 3.06 2.96 2fq8A3 PHE 19 HD2 -0.02 -0.02 0.08 -0.04 7.28 7.28 2fq8A3 PHE 19 HE2 -0.03 -0.10 -0.10 -0.04 7.38 7.10 2fq8A3 PHE 19 HZ -0.05 -0.11 -0.10 -0.04 7.32 7.02