============================================================================= 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 -3.800 12.493 1.811 -99.200 -91.000 TRP6 2 1.020 -3.966 10.901 3.586 -99.200 -91.000 PHE 6 1.000 -5.029 5.086 4.414 -99.200 -91.000 TYR 7 0.840 -5.738 2.681 -3.492 -99.200 -91.000 PHE 18 1.000 -4.504 -9.037 -0.136 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A2 ASP 2 H 0.12 0.23 0.14 -0.55 8.40 8.35 2fq8A2 ASP 2 HA 0.00 -0.03 0.22 -0.75 4.63 4.07 2fq8A2 ASP 2 HB2 0.04 0.05 0.07 -0.04 2.71 2.83 2fq8A2 ASP 2 HB3 0.08 0.01 0.04 -0.04 2.70 2.80 2fq8A2 TRP 3 H 0.35 0.22 0.13 -0.55 7.97 8.12 2fq8A2 TRP 3 HA 0.05 0.14 0.41 -0.75 4.62 4.47 2fq8A2 TRP 3 HB2 0.03 0.08 0.10 -0.04 3.23 3.41 2fq8A2 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.39 2fq8A2 TRP 3 HD1 0.02 -0.02 0.07 -0.04 7.22 7.24 2fq8A2 TRP 3 HE1 0.01 0.04 -0.02 -0.04 10.20 10.19 2fq8A2 TRP 3 HE3 0.06 0.03 -0.01 -0.04 7.59 7.62 2fq8A2 TRP 3 HZ2 -0.10 0.04 -0.02 -0.04 7.44 7.31 2fq8A2 TRP 3 HZ3 0.05 0.05 -0.00 -0.04 7.13 7.19 2fq8A2 TRP 3 HH2 -0.36 0.05 -0.01 -0.04 7.19 6.83 2fq8A2 LEU 4 H -0.53 0.12 -0.27 -0.55 8.37 7.14 2fq8A2 LEU 4 HA -1.83 0.12 0.54 -0.75 4.35 2.42 2fq8A2 LEU 4 HB2 -0.14 -0.01 0.12 -0.04 1.64 1.56 2fq8A2 LEU 4 HB3 -0.19 0.07 0.00 -0.04 1.64 1.49 2fq8A2 LEU 4 HG -0.13 0.01 0.02 -0.04 1.64 1.50 2fq8A2 LEU 4 HD13 0.37 0.02 0.01 -0.04 0.93 1.29 2fq8A2 LEU 4 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.83 2fq8A2 LYS 5 H -0.21 0.09 -0.14 -0.55 8.42 7.60 2fq8A2 LYS 5 HA -0.11 0.04 0.35 -0.75 4.32 3.84 2fq8A2 LYS 5 HB2 -0.09 -0.03 0.14 -0.04 1.87 1.85 2fq8A2 LYS 5 HB3 -0.07 0.16 0.09 -0.04 1.79 1.93 2fq8A2 LYS 5 HG2 -0.04 0.04 -0.05 -0.04 1.46 1.37 2fq8A2 LYS 5 HG3 -0.07 -0.02 0.12 -0.04 1.46 1.44 2fq8A2 LYS 5 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.61 2fq8A2 LYS 5 HD3 -0.03 0.03 0.01 -0.04 1.68 1.65 2fq8A2 LYS 5 HE2 -0.04 0.03 0.02 -0.04 2.99 2.95 2fq8A2 LYS 5 HE3 -0.09 -0.02 0.03 -0.04 2.99 2.87 2fq8A2 ALA 6 H -0.25 0.08 -1.17 -0.55 8.40 6.51 2fq8A2 ALA 6 HA -0.06 0.02 0.41 -0.75 4.34 3.95 2fq8A2 ALA 6 HB3 -0.05 -0.00 0.17 -0.04 1.41 1.49 2fq8A2 PHE 7 H -0.56 0.41 0.22 -0.55 8.34 7.86 2fq8A2 PHE 7 HA -0.16 0.04 0.48 -0.75 4.62 4.23 2fq8A2 PHE 7 HB2 -0.62 0.00 0.14 -0.04 3.15 2.63 2fq8A2 PHE 7 HB3 -0.85 -0.01 0.18 -0.04 3.06 2.35 2fq8A2 PHE 7 HD2 -0.01 0.00 -0.10 -0.04 7.28 7.12 2fq8A2 PHE 7 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 2fq8A2 PHE 7 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 2fq8A2 TYR 8 H -0.05 0.64 -0.33 -0.55 8.29 8.00 2fq8A2 TYR 8 HA -0.17 0.06 0.43 -0.75 4.56 4.13 2fq8A2 TYR 8 HB2 -0.08 0.00 0.02 -0.04 3.06 2.96 2fq8A2 TYR 8 HB3 -0.12 0.05 0.17 -0.04 2.98 3.04 2fq8A2 TYR 8 HD2 -0.03 0.01 -0.08 -0.04 7.15 7.00 2fq8A2 TYR 8 HE2 -0.01 0.01 -0.04 -0.04 6.85 6.77 2fq8A2 ASP 9 H 0.07 0.52 0.03 -0.55 8.40 8.48 2fq8A2 ASP 9 HA -0.07 0.02 0.39 -0.75 4.63 4.22 2fq8A2 ASP 9 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.72 2fq8A2 ASP 9 HB3 0.04 0.06 0.20 -0.04 2.70 2.97 2fq8A2 LYS 10 H -0.18 0.41 -0.41 -0.55 8.42 7.68 2fq8A2 LYS 10 HA -0.14 0.01 0.40 -0.75 4.32 3.84 2fq8A2 LYS 10 HB2 -0.20 0.27 0.23 -0.04 1.87 2.13 2fq8A2 LYS 10 HB3 -0.25 -0.01 0.00 -0.04 1.79 1.49 2fq8A2 LYS 10 HG2 -0.07 -0.04 0.07 -0.04 1.46 1.37 2fq8A2 LYS 10 HG3 -0.04 0.03 0.03 -0.04 1.46 1.44 2fq8A2 LYS 10 HD2 -0.07 -0.01 0.01 -0.04 1.69 1.58 2fq8A2 LYS 10 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.62 2fq8A2 LYS 10 HE2 0.06 0.01 -0.02 -0.04 2.99 3.00 2fq8A2 LYS 10 HE3 0.06 -0.01 -0.00 -0.04 2.99 2.99 2fq8A2 VAL 11 H -0.49 0.41 -0.42 -0.55 8.24 7.19 2fq8A2 VAL 11 HA -0.38 0.00 0.50 -0.75 4.13 3.50 2fq8A2 VAL 11 HB -0.84 0.38 0.35 -0.04 2.12 1.97 2fq8A2 VAL 11 HG13 -0.46 0.02 -0.07 -0.04 0.97 0.42 2fq8A2 VAL 11 HG23 -0.38 -0.03 0.05 -0.04 0.95 0.54 2fq8A2 ALA 12 H -0.35 0.53 -0.09 -0.55 8.40 7.95 2fq8A2 ALA 12 HA -0.17 0.02 0.40 -0.75 4.34 3.83 2fq8A2 ALA 12 HB3 -0.18 0.03 0.09 -0.04 1.41 1.31 2fq8A2 GLU 13 H -0.18 0.36 -0.54 -0.55 8.60 7.70 2fq8A2 GLU 13 HA -0.10 0.06 0.50 -0.75 4.29 3.99 2fq8A2 GLU 13 HB2 -0.11 0.14 0.20 -0.04 2.09 2.27 2fq8A2 GLU 13 HB3 -0.11 0.05 0.15 -0.04 1.99 2.03 2fq8A2 GLU 13 HG2 -0.07 -0.02 0.02 -0.04 2.34 2.22 2fq8A2 GLU 13 HG3 -0.06 -0.01 0.05 -0.04 2.34 2.27 2fq8A2 LYS 14 H -0.18 0.46 0.01 -0.55 8.42 8.15 2fq8A2 LYS 14 HA -0.15 0.03 0.46 -0.75 4.32 3.91 2fq8A2 LYS 14 HB2 -0.16 0.12 0.22 -0.04 1.87 2.01 2fq8A2 LYS 14 HB3 -0.14 -0.01 0.05 -0.04 1.79 1.65 2fq8A2 LYS 14 HG2 -0.08 -0.01 0.07 -0.04 1.46 1.40 2fq8A2 LYS 14 HG3 -0.10 -0.03 0.05 -0.04 1.46 1.35 2fq8A2 LYS 14 HD2 -0.08 -0.01 0.05 -0.04 1.69 1.60 2fq8A2 LYS 14 HD3 -0.12 0.05 0.05 -0.04 1.68 1.62 2fq8A2 LYS 14 HE2 -0.04 -0.00 0.02 -0.04 2.99 2.93 2fq8A2 LYS 14 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.91 2fq8A2 LEU 15 H -0.25 0.25 -0.67 -0.55 8.37 7.15 2fq8A2 LEU 15 HA -0.46 0.03 0.54 -0.75 4.35 3.71 2fq8A2 LEU 15 HB2 -0.21 0.19 0.22 -0.04 1.64 1.80 2fq8A2 LEU 15 HB3 -0.12 -0.02 -0.03 -0.04 1.64 1.42 2fq8A2 LEU 15 HG -0.08 -0.05 -0.06 -0.04 1.64 1.42 2fq8A2 LEU 15 HD13 0.11 -0.02 0.01 -0.04 0.93 0.99 2fq8A2 LEU 15 HD23 -0.14 -0.04 -0.13 -0.04 0.89 0.54 2fq8A2 LYS 16 H -0.32 0.30 -0.32 -0.55 8.42 7.53 2fq8A2 LYS 16 HA -0.09 -0.00 0.41 -0.75 4.32 3.88 2fq8A2 LYS 16 HB2 -0.07 0.18 0.27 -0.04 1.87 2.20 2fq8A2 LYS 16 HB3 -0.12 0.05 0.22 -0.04 1.79 1.91 2fq8A2 LYS 16 HG2 0.11 -0.03 0.07 -0.04 1.46 1.57 2fq8A2 LYS 16 HG3 0.01 -0.06 0.03 -0.04 1.46 1.40 2fq8A2 LYS 16 HD2 -0.05 0.08 -0.47 -0.04 1.69 1.21 2fq8A2 LYS 16 HD3 0.06 -0.00 -0.11 -0.04 1.68 1.58 2fq8A2 LYS 16 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 2fq8A2 LYS 16 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2fq8A2 GLU 17 H -0.25 0.28 -0.17 -0.55 8.60 7.91 2fq8A2 GLU 17 HA -0.09 0.07 0.42 -0.75 4.29 3.94 2fq8A2 GLU 17 HB2 -0.14 -0.00 0.12 -0.04 2.09 2.02 2fq8A2 GLU 17 HB3 -0.09 -0.01 0.00 -0.04 1.99 1.85 2fq8A2 GLU 17 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.21 2fq8A2 GLU 17 HG3 -0.07 -0.02 -0.04 -0.04 2.34 2.17 2fq8A2 ALA 18 H -0.32 0.29 -0.22 -0.55 8.40 7.61 2fq8A2 ALA 18 HA -0.13 -0.07 0.33 -0.75 4.34 3.72 2fq8A2 ALA 18 HB3 -0.33 0.01 0.17 -0.04 1.41 1.22 2fq8A2 PHE 19 H -0.99 0.42 -0.31 -0.55 8.34 6.90 2fq8A2 PHE 19 HA -0.02 -0.07 0.14 -0.75 4.62 3.91 2fq8A2 PHE 19 HB2 -0.02 0.15 -0.01 -0.04 3.15 3.23 2fq8A2 PHE 19 HB3 -0.02 -0.11 0.06 -0.04 3.06 2.96 2fq8A2 PHE 19 HD2 -0.02 -0.04 0.07 -0.04 7.28 7.25 2fq8A2 PHE 19 HE2 -0.04 -0.12 -0.04 -0.04 7.38 7.14 2fq8A2 PHE 19 HZ -0.05 -0.13 -0.14 -0.04 7.32 6.96