============================================================================= 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 -3.274 12.725 1.854 -99.200 -91.000 TRP6 2 1.020 -3.265 11.112 3.617 -99.200 -91.000 PHE 6 1.000 -2.701 6.273 5.669 -99.200 -91.000 TYR 7 0.840 -7.170 4.077 -1.831 -99.200 -91.000 PHE 18 1.000 -5.691 -9.725 0.726 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A4 ASP 2 H 0.12 0.21 0.14 -0.55 8.40 8.33 2fq8A4 ASP 2 HA -0.01 -0.01 0.24 -0.75 4.63 4.09 2fq8A4 ASP 2 HB2 0.05 0.05 0.07 -0.04 2.71 2.85 2fq8A4 ASP 2 HB3 0.09 0.01 0.01 -0.04 2.70 2.77 2fq8A4 TRP 3 H 0.34 0.20 0.13 -0.55 7.97 8.09 2fq8A4 TRP 3 HA 0.04 0.13 0.40 -0.75 4.62 4.43 2fq8A4 TRP 3 HB2 0.00 0.08 0.11 -0.04 3.23 3.38 2fq8A4 TRP 3 HB3 0.00 0.01 0.17 -0.04 3.23 3.37 2fq8A4 TRP 3 HD1 0.00 -0.03 0.05 -0.04 7.22 7.21 2fq8A4 TRP 3 HE1 0.00 0.04 -0.03 -0.04 10.20 10.18 2fq8A4 TRP 3 HE3 -0.03 0.02 0.00 -0.04 7.59 7.54 2fq8A4 TRP 3 HZ2 -0.03 0.04 -0.02 -0.04 7.44 7.38 2fq8A4 TRP 3 HZ3 -0.62 0.05 0.01 -0.04 7.13 6.52 2fq8A4 TRP 3 HH2 -0.60 0.05 -0.00 -0.04 7.19 6.59 2fq8A4 LEU 4 H -0.53 0.11 -0.38 -0.55 8.37 7.02 2fq8A4 LEU 4 HA -1.88 0.11 0.54 -0.75 4.35 2.37 2fq8A4 LEU 4 HB2 -0.18 -0.01 0.11 -0.04 1.64 1.52 2fq8A4 LEU 4 HB3 -0.25 0.08 -0.00 -0.04 1.64 1.43 2fq8A4 LEU 4 HG -0.17 -0.00 0.02 -0.04 1.64 1.44 2fq8A4 LEU 4 HD13 0.39 0.02 0.00 -0.04 0.93 1.30 2fq8A4 LEU 4 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 2fq8A4 LYS 5 H -0.24 0.10 -0.11 -0.55 8.42 7.62 2fq8A4 LYS 5 HA -0.13 0.05 0.33 -0.75 4.32 3.81 2fq8A4 LYS 5 HB2 -0.09 0.11 0.14 -0.04 1.87 2.00 2fq8A4 LYS 5 HB3 -0.06 0.04 0.04 -0.04 1.79 1.77 2fq8A4 LYS 5 HG2 -0.07 0.05 0.05 -0.04 1.46 1.45 2fq8A4 LYS 5 HG3 -0.14 -0.03 0.06 -0.04 1.46 1.30 2fq8A4 LYS 5 HD2 -0.07 -0.07 0.07 -0.04 1.69 1.58 2fq8A4 LYS 5 HD3 -0.04 -0.00 0.09 -0.04 1.68 1.69 2fq8A4 LYS 5 HE2 -0.02 0.00 0.04 -0.04 2.99 2.96 2fq8A4 LYS 5 HE3 -0.04 0.04 0.03 -0.04 2.99 2.98 2fq8A4 ALA 6 H -0.26 0.13 -1.11 -0.55 8.40 6.61 2fq8A4 ALA 6 HA -0.04 0.02 0.41 -0.75 4.34 3.98 2fq8A4 ALA 6 HB3 -0.03 -0.01 0.17 -0.04 1.41 1.50 2fq8A4 PHE 7 H -0.54 0.46 0.23 -0.55 8.34 7.94 2fq8A4 PHE 7 HA -0.14 0.02 0.48 -0.75 4.62 4.23 2fq8A4 PHE 7 HB2 -1.24 0.05 0.21 -0.04 3.15 2.13 2fq8A4 PHE 7 HB3 -0.43 0.01 0.05 -0.04 3.06 2.65 2fq8A4 PHE 7 HD2 0.07 -0.00 0.00 -0.04 7.28 7.31 2fq8A4 PHE 7 HE2 0.11 0.01 0.00 -0.04 7.38 7.47 2fq8A4 PHE 7 HZ 0.09 0.02 0.00 -0.04 7.32 7.39 2fq8A4 TYR 8 H -0.02 0.66 -0.33 -0.55 8.29 8.05 2fq8A4 TYR 8 HA -0.13 0.04 0.44 -0.75 4.56 4.15 2fq8A4 TYR 8 HB2 -0.15 0.13 0.03 -0.04 3.06 3.03 2fq8A4 TYR 8 HB3 -0.10 0.05 -0.03 -0.04 2.98 2.87 2fq8A4 TYR 8 HD2 -0.06 -0.00 -0.06 -0.04 7.15 6.99 2fq8A4 TYR 8 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.78 2fq8A4 ASP 9 H -0.02 0.41 -0.26 -0.55 8.40 7.98 2fq8A4 ASP 9 HA -0.03 0.04 0.46 -0.75 4.63 4.34 2fq8A4 ASP 9 HB2 -0.04 0.22 0.29 -0.04 2.71 3.14 2fq8A4 ASP 9 HB3 -0.04 -0.03 0.04 -0.04 2.70 2.63 2fq8A4 LYS 10 H -0.12 0.43 -0.04 -0.55 8.42 8.13 2fq8A4 LYS 10 HA -0.11 0.04 0.40 -0.75 4.32 3.89 2fq8A4 LYS 10 HB2 -0.09 -0.00 0.11 -0.04 1.87 1.86 2fq8A4 LYS 10 HB3 -0.24 0.07 0.17 -0.04 1.79 1.76 2fq8A4 LYS 10 HG2 -0.48 0.04 -0.16 -0.04 1.46 0.82 2fq8A4 LYS 10 HG3 -0.19 -0.05 -0.03 -0.04 1.46 1.15 2fq8A4 LYS 10 HD2 -0.04 -0.00 0.02 -0.04 1.69 1.62 2fq8A4 LYS 10 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2fq8A4 LYS 10 HE2 -0.15 0.00 -0.02 -0.04 2.99 2.78 2fq8A4 LYS 10 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.86 2fq8A4 VAL 11 H -0.30 0.31 -0.63 -0.55 8.24 7.07 2fq8A4 VAL 11 HA -0.29 0.00 0.44 -0.75 4.13 3.53 2fq8A4 VAL 11 HB -0.40 0.13 0.28 -0.04 2.12 2.09 2fq8A4 VAL 11 HG13 -0.39 -0.02 -0.10 -0.04 0.97 0.42 2fq8A4 VAL 11 HG23 -0.43 -0.02 0.05 -0.04 0.95 0.51 2fq8A4 ALA 12 H -0.18 0.50 -0.15 -0.55 8.40 8.02 2fq8A4 ALA 12 HA -0.11 -0.01 0.43 -0.75 4.34 3.89 2fq8A4 ALA 12 HB3 -0.07 0.04 0.14 -0.04 1.41 1.48 2fq8A4 GLU 13 H -0.13 0.33 -0.47 -0.55 8.60 7.79 2fq8A4 GLU 13 HA -0.10 0.03 0.40 -0.75 4.29 3.86 2fq8A4 GLU 13 HB2 -0.11 0.08 0.22 -0.04 2.09 2.24 2fq8A4 GLU 13 HB3 -0.09 -0.01 -0.01 -0.04 1.99 1.83 2fq8A4 GLU 13 HG2 -0.07 -0.00 0.05 -0.04 2.34 2.28 2fq8A4 GLU 13 HG3 -0.06 -0.01 -0.00 -0.04 2.34 2.22 2fq8A4 LYS 14 H -0.14 0.37 -0.28 -0.55 8.42 7.82 2fq8A4 LYS 14 HA -0.12 0.04 0.50 -0.75 4.32 3.99 2fq8A4 LYS 14 HB2 -0.11 -0.01 0.13 -0.04 1.87 1.83 2fq8A4 LYS 14 HB3 -0.13 0.21 0.28 -0.04 1.79 2.10 2fq8A4 LYS 14 HG2 -0.07 0.02 -0.33 -0.04 1.46 1.04 2fq8A4 LYS 14 HG3 -0.07 -0.04 -0.01 -0.04 1.46 1.30 2fq8A4 LYS 14 HD2 -0.10 0.02 0.05 -0.04 1.69 1.62 2fq8A4 LYS 14 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 2fq8A4 LYS 14 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2fq8A4 LYS 14 HE3 -0.05 0.00 0.01 -0.04 2.99 2.91 2fq8A4 LEU 15 H -0.13 0.45 0.04 -0.55 8.37 8.19 2fq8A4 LEU 15 HA -0.08 -0.02 0.37 -0.75 4.35 3.86 2fq8A4 LEU 15 HB2 0.39 -0.02 0.05 -0.04 1.64 2.02 2fq8A4 LEU 15 HB3 0.04 -0.02 0.13 -0.04 1.64 1.75 2fq8A4 LEU 15 HG -0.12 0.07 0.15 -0.04 1.64 1.70 2fq8A4 LEU 15 HD13 -0.11 0.01 -0.23 -0.04 0.93 0.55 2fq8A4 LEU 15 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.83 2fq8A4 LYS 16 H -0.28 0.25 -0.61 -0.55 8.42 7.23 2fq8A4 LYS 16 HA -0.58 0.07 0.35 -0.75 4.32 3.40 2fq8A4 LYS 16 HB2 -0.17 0.17 0.14 -0.04 1.87 1.97 2fq8A4 LYS 16 HB3 -0.18 0.08 0.09 -0.04 1.79 1.74 2fq8A4 LYS 16 HG2 -0.15 -0.00 0.04 -0.04 1.46 1.31 2fq8A4 LYS 16 HG3 -0.09 -0.10 -0.01 -0.04 1.46 1.22 2fq8A4 LYS 16 HD2 -0.09 -0.09 -0.07 -0.04 1.69 1.40 2fq8A4 LYS 16 HD3 -0.15 0.13 -0.47 -0.04 1.68 1.15 2fq8A4 LYS 16 HE2 -0.09 0.02 0.01 -0.04 2.99 2.88 2fq8A4 LYS 16 HE3 -0.06 -0.09 -0.03 -0.04 2.99 2.77 2fq8A4 GLU 17 H -0.24 0.28 -0.26 -0.55 8.60 7.84 2fq8A4 GLU 17 HA -0.14 -0.04 0.37 -0.75 4.29 3.73 2fq8A4 GLU 17 HB2 -0.10 -0.03 0.16 -0.04 2.09 2.07 2fq8A4 GLU 17 HB3 -0.13 0.12 0.33 -0.04 1.99 2.26 2fq8A4 GLU 17 HG2 -0.06 -0.09 0.01 -0.04 2.34 2.15 2fq8A4 GLU 17 HG3 -0.08 0.05 -0.29 -0.04 2.34 1.98 2fq8A4 ALA 18 H -0.19 0.40 -0.02 -0.55 8.40 8.04 2fq8A4 ALA 18 HA -0.03 -0.09 0.32 -0.75 4.34 3.78 2fq8A4 ALA 18 HB3 0.04 -0.01 0.11 -0.04 1.41 1.50 2fq8A4 PHE 19 H -0.79 0.39 -0.15 -0.55 8.34 7.24 2fq8A4 PHE 19 HA -0.01 0.18 0.73 -0.75 4.62 4.76 2fq8A4 PHE 19 HB2 -0.01 -0.05 0.06 -0.04 3.15 3.11 2fq8A4 PHE 19 HB3 -0.02 -0.06 -0.06 -0.04 3.06 2.89 2fq8A4 PHE 19 HD2 -0.02 -0.08 0.03 -0.04 7.28 7.17 2fq8A4 PHE 19 HE2 -0.03 -0.10 0.01 -0.04 7.38 7.21 2fq8A4 PHE 19 HZ -0.04 -0.11 -0.08 -0.04 7.32 7.06