============================================================================= 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 -2.804 12.937 1.619 -99.200 -91.000 TRP6 2 1.020 -2.765 11.462 3.500 -99.200 -91.000 PHE 6 1.000 -4.431 5.814 4.898 -99.200 -91.000 TYR 7 0.840 -6.612 2.781 -2.283 -99.200 -91.000 PHE 18 1.000 -5.252 -9.215 -0.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A24 ASP 2 H 0.13 0.23 0.14 -0.55 8.40 8.35 2fq8A24 ASP 2 HA 0.00 -0.02 0.23 -0.75 4.63 4.08 2fq8A24 ASP 2 HB2 0.05 0.06 0.07 -0.04 2.71 2.84 2fq8A24 ASP 2 HB3 0.09 0.01 0.02 -0.04 2.70 2.78 2fq8A24 TRP 3 H 0.35 0.22 0.13 -0.55 7.97 8.13 2fq8A24 TRP 3 HA 0.05 0.13 0.41 -0.75 4.62 4.45 2fq8A24 TRP 3 HB2 0.03 0.08 0.11 -0.04 3.23 3.41 2fq8A24 TRP 3 HB3 0.03 0.01 0.17 -0.04 3.23 3.40 2fq8A24 TRP 3 HD1 0.03 -0.02 0.06 -0.04 7.22 7.25 2fq8A24 TRP 3 HE1 0.04 0.04 -0.02 -0.04 10.20 10.22 2fq8A24 TRP 3 HE3 0.04 0.02 0.00 -0.04 7.59 7.61 2fq8A24 TRP 3 HZ2 -0.00 0.04 -0.02 -0.04 7.44 7.41 2fq8A24 TRP 3 HZ3 -0.07 0.05 0.01 -0.04 7.13 7.08 2fq8A24 TRP 3 HH2 -0.33 0.05 0.00 -0.04 7.19 6.87 2fq8A24 LEU 4 H -0.54 0.11 -0.34 -0.55 8.37 7.05 2fq8A24 LEU 4 HA -1.82 0.12 0.54 -0.75 4.35 2.44 2fq8A24 LEU 4 HB2 -0.15 -0.01 0.11 -0.04 1.64 1.55 2fq8A24 LEU 4 HB3 -0.16 0.08 0.00 -0.04 1.64 1.52 2fq8A24 LEU 4 HG -0.06 -0.00 0.02 -0.04 1.64 1.56 2fq8A24 LEU 4 HD13 0.42 0.02 0.01 -0.04 0.93 1.33 2fq8A24 LEU 4 HD23 0.08 0.02 -0.02 -0.04 0.89 0.92 2fq8A24 LYS 5 H -0.21 0.09 -0.11 -0.55 8.42 7.64 2fq8A24 LYS 5 HA -0.13 0.06 0.32 -0.75 4.32 3.82 2fq8A24 LYS 5 HB2 -0.10 -0.00 0.12 -0.04 1.87 1.85 2fq8A24 LYS 5 HB3 -0.09 0.10 0.12 -0.04 1.79 1.89 2fq8A24 LYS 5 HG2 -0.07 0.02 -0.06 -0.04 1.46 1.31 2fq8A24 LYS 5 HG3 -0.11 -0.01 0.01 -0.04 1.46 1.31 2fq8A24 LYS 5 HD2 -0.09 -0.00 0.03 -0.04 1.69 1.58 2fq8A24 LYS 5 HD3 -0.11 0.03 0.01 -0.04 1.68 1.56 2fq8A24 LYS 5 HE2 -0.19 -0.06 0.06 -0.04 2.99 2.76 2fq8A24 LYS 5 HE3 -0.20 0.03 0.01 -0.04 2.99 2.79 2fq8A24 ALA 6 H -0.26 0.12 -1.13 -0.55 8.40 6.59 2fq8A24 ALA 6 HA -0.05 0.02 0.42 -0.75 4.34 3.97 2fq8A24 ALA 6 HB3 -0.04 0.01 0.18 -0.04 1.41 1.52 2fq8A24 PHE 7 H -0.56 0.47 0.24 -0.55 8.34 7.93 2fq8A24 PHE 7 HA -0.15 -0.00 0.43 -0.75 4.62 4.15 2fq8A24 PHE 7 HB2 -0.76 -0.00 0.17 -0.04 3.15 2.52 2fq8A24 PHE 7 HB3 -0.74 0.02 0.21 -0.04 3.06 2.51 2fq8A24 PHE 7 HD2 -0.07 -0.02 0.03 -0.04 7.28 7.18 2fq8A24 PHE 7 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 2fq8A24 PHE 7 HZ -0.01 0.02 -0.01 -0.04 7.32 7.27 2fq8A24 TYR 8 H -0.14 0.60 -0.43 -0.55 8.29 7.77 2fq8A24 TYR 8 HA -0.46 0.02 0.40 -0.75 4.56 3.77 2fq8A24 TYR 8 HB2 -0.22 -0.01 0.02 -0.04 3.06 2.81 2fq8A24 TYR 8 HB3 -0.18 0.19 0.08 -0.04 2.98 3.03 2fq8A24 TYR 8 HD2 -0.12 -0.01 -0.16 -0.04 7.15 6.82 2fq8A24 TYR 8 HE2 -0.06 0.00 -0.02 -0.04 6.85 6.73 2fq8A24 ASP 9 H -0.02 0.40 -0.25 -0.55 8.40 7.98 2fq8A24 ASP 9 HA 0.04 0.03 0.44 -0.75 4.63 4.39 2fq8A24 ASP 9 HB2 -0.02 0.15 0.27 -0.04 2.71 3.08 2fq8A24 ASP 9 HB3 -0.01 -0.00 0.25 -0.04 2.70 2.90 2fq8A24 LYS 10 H -0.03 0.48 0.04 -0.55 8.42 8.35 2fq8A24 LYS 10 HA -0.02 0.02 0.39 -0.75 4.32 3.96 2fq8A24 LYS 10 HB2 0.04 0.02 0.15 -0.04 1.87 2.04 2fq8A24 LYS 10 HB3 0.04 0.09 0.07 -0.04 1.79 1.95 2fq8A24 LYS 10 HG2 0.06 0.01 -0.01 -0.04 1.46 1.47 2fq8A24 LYS 10 HG3 0.01 -0.03 0.12 -0.04 1.46 1.51 2fq8A24 LYS 10 HD2 0.04 0.00 0.03 -0.04 1.69 1.71 2fq8A24 LYS 10 HD3 0.07 0.00 0.03 -0.04 1.68 1.74 2fq8A24 LYS 10 HE2 0.06 0.00 0.00 -0.04 2.99 3.02 2fq8A24 LYS 10 HE3 0.06 -0.00 0.00 -0.04 2.99 3.01 2fq8A24 VAL 11 H -0.25 0.32 -0.73 -0.55 8.24 7.03 2fq8A24 VAL 11 HA -0.24 -0.02 0.41 -0.75 4.13 3.52 2fq8A24 VAL 11 HB -0.70 0.26 0.32 -0.04 2.12 1.96 2fq8A24 VAL 11 HG13 -0.65 -0.01 -0.04 -0.04 0.97 0.23 2fq8A24 VAL 11 HG23 -0.67 -0.04 0.04 -0.04 0.95 0.24 2fq8A24 ALA 12 H -0.10 0.54 -0.22 -0.55 8.40 8.08 2fq8A24 ALA 12 HA -0.03 -0.03 0.45 -0.75 4.34 3.97 2fq8A24 ALA 12 HB3 0.04 0.02 0.15 -0.04 1.41 1.58 2fq8A24 GLU 13 H -0.06 0.36 -0.37 -0.55 8.60 7.98 2fq8A24 GLU 13 HA -0.05 0.03 0.42 -0.75 4.29 3.93 2fq8A24 GLU 13 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.07 2fq8A24 GLU 13 HB3 -0.04 0.04 0.26 -0.04 1.99 2.22 2fq8A24 GLU 13 HG2 -0.05 0.07 -0.08 -0.04 2.34 2.24 2fq8A24 GLU 13 HG3 -0.04 -0.06 -0.20 -0.04 2.34 2.00 2fq8A24 LYS 14 H -0.10 0.40 -0.23 -0.55 8.42 7.94 2fq8A24 LYS 14 HA -0.10 0.04 0.49 -0.75 4.32 3.99 2fq8A24 LYS 14 HB2 -0.08 0.05 0.19 -0.04 1.87 1.99 2fq8A24 LYS 14 HB3 -0.11 0.05 0.12 -0.04 1.79 1.81 2fq8A24 LYS 14 HG2 -0.06 -0.01 0.08 -0.04 1.46 1.43 2fq8A24 LYS 14 HG3 -0.04 -0.02 0.04 -0.04 1.46 1.40 2fq8A24 LYS 14 HD2 -0.10 -0.01 -0.16 -0.04 1.69 1.39 2fq8A24 LYS 14 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.57 2fq8A24 LYS 14 HE2 -0.07 0.04 -0.01 -0.04 2.99 2.91 2fq8A24 LYS 14 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.83 2fq8A24 LEU 15 H -0.15 0.44 -0.03 -0.55 8.37 8.09 2fq8A24 LEU 15 HA -0.39 -0.00 0.43 -0.75 4.35 3.63 2fq8A24 LEU 15 HB2 -0.05 0.08 0.16 -0.04 1.64 1.79 2fq8A24 LEU 15 HB3 0.13 -0.03 0.04 -0.04 1.64 1.74 2fq8A24 LEU 15 HG -0.08 0.03 0.07 -0.04 1.64 1.61 2fq8A24 LEU 15 HD13 0.05 -0.01 0.00 -0.04 0.93 0.92 2fq8A24 LEU 15 HD23 0.08 -0.01 0.02 -0.04 0.89 0.94 2fq8A24 LYS 16 H -0.23 0.32 -0.55 -0.55 8.42 7.40 2fq8A24 LYS 16 HA -0.24 -0.02 0.38 -0.75 4.32 3.68 2fq8A24 LYS 16 HB2 -0.06 0.09 0.12 -0.04 1.87 1.98 2fq8A24 LYS 16 HB3 -0.10 0.09 0.20 -0.04 1.79 1.94 2fq8A24 LYS 16 HG2 -0.02 -0.10 -0.02 -0.04 1.46 1.28 2fq8A24 LYS 16 HG3 -0.05 0.02 -0.18 -0.04 1.46 1.21 2fq8A24 LYS 16 HD2 0.00 0.16 0.08 -0.04 1.69 1.89 2fq8A24 LYS 16 HD3 0.07 -0.06 0.02 -0.04 1.68 1.67 2fq8A24 LYS 16 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.94 2fq8A24 LYS 16 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.90 2fq8A24 GLU 17 H -0.19 0.39 -0.14 -0.55 8.60 8.12 2fq8A24 GLU 17 HA -0.10 -0.01 0.36 -0.75 4.29 3.79 2fq8A24 GLU 17 HB2 -0.11 0.15 0.25 -0.04 2.09 2.35 2fq8A24 GLU 17 HB3 -0.10 -0.03 0.05 -0.04 1.99 1.87 2fq8A24 GLU 17 HG2 -0.06 -0.01 0.06 -0.04 2.34 2.30 2fq8A24 GLU 17 HG3 -0.05 -0.06 0.04 -0.04 2.34 2.23 2fq8A24 ALA 18 H -0.28 0.41 -0.16 -0.55 8.40 7.83 2fq8A24 ALA 18 HA -0.11 -0.09 0.31 -0.75 4.34 3.70 2fq8A24 ALA 18 HB3 -0.27 -0.02 0.13 -0.04 1.41 1.21 2fq8A24 PHE 19 H -1.10 0.32 -0.09 -0.55 8.34 6.91 2fq8A24 PHE 19 HA -0.01 0.16 0.65 -0.75 4.62 4.67 2fq8A24 PHE 19 HB2 -0.01 -0.04 0.07 -0.04 3.15 3.13 2fq8A24 PHE 19 HB3 -0.01 -0.06 -0.02 -0.04 3.06 2.94 2fq8A24 PHE 19 HD2 -0.01 -0.05 0.04 -0.04 7.28 7.22 2fq8A24 PHE 19 HE2 -0.01 -0.09 -0.02 -0.04 7.38 7.21 2fq8A24 PHE 19 HZ -0.02 -0.10 -0.08 -0.04 7.32 7.08