============================================================================= 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 -2.403 12.414 2.490 -99.200 -91.000 TRP6 2 1.020 -2.142 10.615 4.040 -99.200 -91.000 PHE 6 1.000 -3.579 5.063 4.808 -99.200 -91.000 TYR 7 0.840 -6.486 3.784 -3.177 -99.200 -91.000 PHE 18 1.000 -4.029 -10.139 0.342 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A13 ASP 2 H 0.14 0.21 0.14 -0.55 8.40 8.35 2fq8A13 ASP 2 HA 0.01 -0.01 0.25 -0.75 4.63 4.12 2fq8A13 ASP 2 HB2 0.10 0.00 0.04 -0.04 2.71 2.81 2fq8A13 ASP 2 HB3 0.04 0.04 0.01 -0.04 2.70 2.75 2fq8A13 TRP 3 H 0.36 0.20 0.13 -0.55 7.97 8.11 2fq8A13 TRP 3 HA 0.05 0.12 0.40 -0.75 4.62 4.43 2fq8A13 TRP 3 HB2 0.04 0.08 0.11 -0.04 3.23 3.42 2fq8A13 TRP 3 HB3 0.03 0.01 0.17 -0.04 3.23 3.40 2fq8A13 TRP 3 HD1 0.02 -0.04 0.04 -0.04 7.22 7.21 2fq8A13 TRP 3 HE1 -0.01 0.04 -0.04 -0.04 10.20 10.16 2fq8A13 TRP 3 HE3 0.08 0.02 0.00 -0.04 7.59 7.65 2fq8A13 TRP 3 HZ2 -0.16 0.04 -0.03 -0.04 7.44 7.25 2fq8A13 TRP 3 HZ3 0.17 0.05 -0.00 -0.04 7.13 7.30 2fq8A13 TRP 3 HH2 -0.32 0.05 -0.00 -0.04 7.19 6.88 2fq8A13 LEU 4 H -0.48 0.10 -0.48 -0.55 8.37 6.96 2fq8A13 LEU 4 HA -1.78 0.12 0.53 -0.75 4.35 2.46 2fq8A13 LEU 4 HB2 -0.17 -0.02 0.09 -0.04 1.64 1.51 2fq8A13 LEU 4 HB3 -0.16 0.08 -0.02 -0.04 1.64 1.50 2fq8A13 LEU 4 HG -0.29 -0.00 0.00 -0.04 1.64 1.31 2fq8A13 LEU 4 HD13 0.36 0.02 0.00 -0.04 0.93 1.27 2fq8A13 LEU 4 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 2fq8A13 LYS 5 H -0.18 0.09 -0.10 -0.55 8.42 7.68 2fq8A13 LYS 5 HA -0.03 0.05 0.34 -0.75 4.32 3.92 2fq8A13 LYS 5 HB2 -0.07 -0.05 0.16 -0.04 1.87 1.87 2fq8A13 LYS 5 HB3 -0.06 0.15 0.09 -0.04 1.79 1.92 2fq8A13 LYS 5 HG2 -0.07 0.02 -0.01 -0.04 1.46 1.37 2fq8A13 LYS 5 HG3 -0.13 -0.02 0.12 -0.04 1.46 1.40 2fq8A13 LYS 5 HD2 -0.13 -0.01 0.04 -0.04 1.69 1.55 2fq8A13 LYS 5 HD3 -0.07 -0.01 0.04 -0.04 1.68 1.61 2fq8A13 LYS 5 HE2 -0.09 0.01 0.01 -0.04 2.99 2.88 2fq8A13 LYS 5 HE3 -0.16 0.01 0.02 -0.04 2.99 2.82 2fq8A13 ALA 6 H -0.23 0.18 -1.10 -0.55 8.40 6.70 2fq8A13 ALA 6 HA -0.05 0.01 0.43 -0.75 4.34 3.97 2fq8A13 ALA 6 HB3 -0.03 -0.02 0.17 -0.04 1.41 1.49 2fq8A13 PHE 7 H -0.59 0.43 0.22 -0.55 8.34 7.84 2fq8A13 PHE 7 HA -0.18 -0.01 0.39 -0.75 4.62 4.06 2fq8A13 PHE 7 HB2 -1.21 0.00 0.18 -0.04 3.15 2.08 2fq8A13 PHE 7 HB3 -0.60 0.04 0.12 -0.04 3.06 2.58 2fq8A13 PHE 7 HD2 -0.03 0.00 -0.07 -0.04 7.28 7.14 2fq8A13 PHE 7 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2fq8A13 PHE 7 HZ 0.00 0.02 -0.01 -0.04 7.32 7.30 2fq8A13 TYR 8 H -0.02 0.43 -0.83 -0.55 8.29 7.32 2fq8A13 TYR 8 HA -0.09 0.01 0.43 -0.75 4.56 4.16 2fq8A13 TYR 8 HB2 -0.11 0.01 0.09 -0.04 3.06 3.02 2fq8A13 TYR 8 HB3 -0.09 0.12 0.12 -0.04 2.98 3.09 2fq8A13 TYR 8 HD2 -0.05 -0.02 -0.08 -0.04 7.15 6.95 2fq8A13 TYR 8 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.77 2fq8A13 ASP 9 H 0.01 0.47 0.02 -0.55 8.40 8.35 2fq8A13 ASP 9 HA 0.02 0.02 0.43 -0.75 4.63 4.34 2fq8A13 ASP 9 HB2 -0.02 0.07 0.25 -0.04 2.71 2.97 2fq8A13 ASP 9 HB3 -0.04 0.02 0.19 -0.04 2.70 2.83 2fq8A13 LYS 10 H -0.15 0.43 -0.10 -0.55 8.42 8.05 2fq8A13 LYS 10 HA -0.13 0.03 0.40 -0.75 4.32 3.86 2fq8A13 LYS 10 HB2 -0.13 -0.01 0.08 -0.04 1.87 1.77 2fq8A13 LYS 10 HB3 -0.38 0.08 0.08 -0.04 1.79 1.53 2fq8A13 LYS 10 HG2 -0.30 0.00 -0.12 -0.04 1.46 1.00 2fq8A13 LYS 10 HG3 -0.13 -0.01 0.05 -0.04 1.46 1.33 2fq8A13 LYS 10 HD2 -0.27 0.01 -0.02 -0.04 1.69 1.37 2fq8A13 LYS 10 HD3 -0.09 -0.00 -0.02 -0.04 1.68 1.53 2fq8A13 LYS 10 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2fq8A13 LYS 10 HE3 -0.04 -0.00 0.00 -0.04 2.99 2.91 2fq8A13 VAL 11 H -0.31 0.22 -0.83 -0.55 8.24 6.78 2fq8A13 VAL 11 HA -0.38 -0.01 0.46 -0.75 4.13 3.45 2fq8A13 VAL 11 HB -0.36 0.15 0.48 -0.04 2.12 2.34 2fq8A13 VAL 11 HG13 -0.32 -0.03 -0.01 -0.04 0.97 0.57 2fq8A13 VAL 11 HG23 -0.29 -0.05 0.04 -0.04 0.95 0.61 2fq8A13 ALA 12 H -0.09 0.59 -0.02 -0.55 8.40 8.34 2fq8A13 ALA 12 HA -0.03 -0.01 0.42 -0.75 4.34 3.97 2fq8A13 ALA 12 HB3 0.02 0.06 0.14 -0.04 1.41 1.59 2fq8A13 GLU 13 H -0.10 0.29 -0.52 -0.55 8.60 7.73 2fq8A13 GLU 13 HA -0.06 0.02 0.39 -0.75 4.29 3.89 2fq8A13 GLU 13 HB2 -0.11 0.02 0.22 -0.04 2.09 2.19 2fq8A13 GLU 13 HB3 -0.09 -0.01 0.01 -0.04 1.99 1.85 2fq8A13 GLU 13 HG2 -0.05 -0.03 0.02 -0.04 2.34 2.24 2fq8A13 GLU 13 HG3 -0.04 -0.01 0.05 -0.04 2.34 2.30 2fq8A13 LYS 14 H -0.16 0.42 -0.46 -0.55 8.42 7.67 2fq8A13 LYS 14 HA -0.14 0.03 0.50 -0.75 4.32 3.96 2fq8A13 LYS 14 HB2 -0.16 0.21 0.32 -0.04 1.87 2.21 2fq8A13 LYS 14 HB3 -0.12 -0.07 0.09 -0.04 1.79 1.64 2fq8A13 LYS 14 HG2 -0.16 -0.03 0.05 -0.04 1.46 1.28 2fq8A13 LYS 14 HG3 -0.25 0.01 0.17 -0.04 1.46 1.35 2fq8A13 LYS 14 HD2 -0.08 -0.03 0.04 -0.04 1.69 1.58 2fq8A13 LYS 14 HD3 -0.08 -0.03 0.02 -0.04 1.68 1.55 2fq8A13 LYS 14 HE2 -0.12 -0.02 -0.03 -0.04 2.99 2.78 2fq8A13 LYS 14 HE3 -0.41 0.02 -0.08 -0.04 2.99 2.47 2fq8A13 LEU 15 H -0.18 0.41 0.07 -0.55 8.37 8.12 2fq8A13 LEU 15 HA -0.45 -0.00 0.37 -0.75 4.35 3.51 2fq8A13 LEU 15 HB2 -0.08 0.06 0.16 -0.04 1.64 1.74 2fq8A13 LEU 15 HB3 0.02 0.01 -0.01 -0.04 1.64 1.61 2fq8A13 LEU 15 HG -0.09 -0.01 0.05 -0.04 1.64 1.54 2fq8A13 LEU 15 HD13 -0.07 0.03 0.04 -0.04 0.93 0.89 2fq8A13 LEU 15 HD23 0.11 -0.00 0.00 -0.04 0.89 0.97 2fq8A13 LYS 16 H -0.25 0.32 -0.63 -0.55 8.42 7.31 2fq8A13 LYS 16 HA 0.07 -0.02 0.33 -0.75 4.32 3.94 2fq8A13 LYS 16 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 2fq8A13 LYS 16 HB3 -0.09 0.13 0.17 -0.04 1.79 1.95 2fq8A13 LYS 16 HG2 0.08 -0.02 -0.01 -0.04 1.46 1.47 2fq8A13 LYS 16 HG3 0.04 -0.07 -0.01 -0.04 1.46 1.37 2fq8A13 LYS 16 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.53 2fq8A13 LYS 16 HD3 -0.06 0.18 -0.11 -0.04 1.68 1.65 2fq8A13 LYS 16 HE2 -0.01 0.03 -0.27 -0.04 2.99 2.71 2fq8A13 LYS 16 HE3 0.03 -0.04 -0.08 -0.04 2.99 2.86 2fq8A13 GLU 17 H -0.24 0.39 -0.27 -0.55 8.60 7.94 2fq8A13 GLU 17 HA -0.08 0.01 0.45 -0.75 4.29 3.92 2fq8A13 GLU 17 HB2 -0.11 0.16 0.24 -0.04 2.09 2.34 2fq8A13 GLU 17 HB3 -0.13 -0.06 0.21 -0.04 1.99 1.97 2fq8A13 GLU 17 HG2 -0.06 -0.02 -0.05 -0.04 2.34 2.17 2fq8A13 GLU 17 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.28 2fq8A13 ALA 18 H -0.27 0.48 0.07 -0.55 8.40 8.14 2fq8A13 ALA 18 HA -0.11 -0.06 0.33 -0.75 4.34 3.75 2fq8A13 ALA 18 HB3 -0.29 -0.01 0.07 -0.04 1.41 1.14 2fq8A13 PHE 19 H -0.91 0.41 -0.45 -0.55 8.34 6.84 2fq8A13 PHE 19 HA -0.01 -0.08 0.15 -0.75 4.62 3.93 2fq8A13 PHE 19 HB2 -0.01 0.20 0.04 -0.04 3.15 3.35 2fq8A13 PHE 19 HB3 -0.01 -0.12 0.08 -0.04 3.06 2.97 2fq8A13 PHE 19 HD2 -0.01 -0.03 0.05 -0.04 7.28 7.25 2fq8A13 PHE 19 HE2 -0.01 -0.12 -0.11 -0.04 7.38 7.10 2fq8A13 PHE 19 HZ -0.01 -0.13 -0.12 -0.04 7.32 7.01