============================================================================= 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 -3.636 12.422 1.801 -99.200 -91.000 TRP6 2 1.020 -4.028 10.678 3.387 -99.200 -91.000 PHE 6 1.000 -5.474 5.558 4.176 -99.200 -91.000 TYR 7 0.840 -6.579 3.265 -3.561 -99.200 -91.000 PHE 18 1.000 -5.472 -9.055 0.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A29 ASP 2 H 0.12 0.22 0.14 -0.55 8.40 8.34 2fq8A29 ASP 2 HA -0.01 -0.02 0.24 -0.75 4.63 4.09 2fq8A29 ASP 2 HB2 0.09 0.01 0.02 -0.04 2.71 2.79 2fq8A29 ASP 2 HB3 0.04 0.04 0.02 -0.04 2.70 2.75 2fq8A29 TRP 3 H 0.35 0.21 0.13 -0.55 7.97 8.11 2fq8A29 TRP 3 HA 0.05 0.13 0.40 -0.75 4.62 4.44 2fq8A29 TRP 3 HB2 0.03 0.08 0.10 -0.04 3.23 3.40 2fq8A29 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.39 2fq8A29 TRP 3 HD1 0.01 -0.02 0.05 -0.04 7.22 7.22 2fq8A29 TRP 3 HE1 -0.01 0.04 -0.02 -0.04 10.20 10.16 2fq8A29 TRP 3 HE3 0.06 0.02 -0.02 -0.04 7.59 7.62 2fq8A29 TRP 3 HZ2 -0.16 0.04 -0.02 -0.04 7.44 7.25 2fq8A29 TRP 3 HZ3 0.02 0.05 -0.00 -0.04 7.13 7.16 2fq8A29 TRP 3 HH2 -0.77 0.05 -0.00 -0.04 7.19 6.43 2fq8A29 LEU 4 H -0.57 0.11 -0.39 -0.55 8.37 6.97 2fq8A29 LEU 4 HA -1.90 0.12 0.52 -0.75 4.35 2.34 2fq8A29 LEU 4 HB2 -0.22 -0.01 0.11 -0.04 1.64 1.48 2fq8A29 LEU 4 HB3 -0.25 0.08 0.00 -0.04 1.64 1.43 2fq8A29 LEU 4 HG -0.19 0.00 0.02 -0.04 1.64 1.42 2fq8A29 LEU 4 HD13 0.35 0.02 0.01 -0.04 0.93 1.27 2fq8A29 LEU 4 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.81 2fq8A29 LYS 5 H -0.24 0.10 -0.10 -0.55 8.42 7.63 2fq8A29 LYS 5 HA -0.11 0.05 0.34 -0.75 4.32 3.84 2fq8A29 LYS 5 HB2 -0.08 -0.00 0.13 -0.04 1.87 1.87 2fq8A29 LYS 5 HB3 -0.08 0.12 0.15 -0.04 1.79 1.94 2fq8A29 LYS 5 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 2fq8A29 LYS 5 HG3 -0.03 0.01 0.03 -0.04 1.46 1.43 2fq8A29 LYS 5 HD2 -0.03 0.06 -0.16 -0.04 1.69 1.52 2fq8A29 LYS 5 HD3 -0.01 0.01 -0.07 -0.04 1.68 1.56 2fq8A29 LYS 5 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 2fq8A29 LYS 5 HE3 -0.01 -0.04 0.01 -0.04 2.99 2.92 2fq8A29 ALA 6 H -0.25 0.15 -1.09 -0.55 8.40 6.66 2fq8A29 ALA 6 HA -0.05 0.02 0.42 -0.75 4.34 3.97 2fq8A29 ALA 6 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.51 2fq8A29 PHE 7 H -0.58 0.37 0.21 -0.55 8.34 7.80 2fq8A29 PHE 7 HA -0.15 0.02 0.50 -0.75 4.62 4.23 2fq8A29 PHE 7 HB2 -1.40 0.02 0.17 -0.04 3.15 1.90 2fq8A29 PHE 7 HB3 -0.71 0.02 0.17 -0.04 3.06 2.50 2fq8A29 PHE 7 HD2 0.08 0.00 -0.03 -0.04 7.28 7.29 2fq8A29 PHE 7 HE2 0.11 0.02 -0.01 -0.04 7.38 7.46 2fq8A29 PHE 7 HZ 0.09 0.02 -0.00 -0.04 7.32 7.39 2fq8A29 TYR 8 H -0.04 0.60 -0.33 -0.55 8.29 7.96 2fq8A29 TYR 8 HA -0.20 0.05 0.48 -0.75 4.56 4.13 2fq8A29 TYR 8 HB2 -0.13 0.05 0.05 -0.04 3.06 2.99 2fq8A29 TYR 8 HB3 -0.11 0.09 0.04 -0.04 2.98 2.95 2fq8A29 TYR 8 HD2 -0.04 0.00 -0.04 -0.04 7.15 7.03 2fq8A29 TYR 8 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 2fq8A29 ASP 9 H -0.05 0.41 -0.16 -0.55 8.40 8.06 2fq8A29 ASP 9 HA -0.10 0.07 0.54 -0.75 4.63 4.38 2fq8A29 ASP 9 HB2 -0.02 0.04 0.14 -0.04 2.71 2.82 2fq8A29 ASP 9 HB3 -0.05 0.10 0.18 -0.04 2.70 2.89 2fq8A29 LYS 10 H -0.15 0.44 -0.14 -0.55 8.42 8.02 2fq8A29 LYS 10 HA -0.10 0.05 0.45 -0.75 4.32 3.97 2fq8A29 LYS 10 HB2 -0.09 0.23 0.23 -0.04 1.87 2.20 2fq8A29 LYS 10 HB3 -0.17 0.02 0.01 -0.04 1.79 1.61 2fq8A29 LYS 10 HG2 -0.04 -0.02 0.09 -0.04 1.46 1.46 2fq8A29 LYS 10 HG3 0.01 0.01 0.04 -0.04 1.46 1.48 2fq8A29 LYS 10 HD2 0.06 0.00 0.00 -0.04 1.69 1.72 2fq8A29 LYS 10 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 2fq8A29 LYS 10 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 2fq8A29 LYS 10 HE3 0.06 -0.00 0.01 -0.04 2.99 3.01 2fq8A29 VAL 11 H -0.38 0.32 -0.41 -0.55 8.24 7.22 2fq8A29 VAL 11 HA -0.28 0.06 0.57 -0.75 4.13 3.73 2fq8A29 VAL 11 HB -0.32 -0.04 0.05 -0.04 2.12 1.76 2fq8A29 VAL 11 HG13 -1.11 -0.05 0.06 -0.04 0.97 -0.18 2fq8A29 VAL 11 HG23 -0.46 -0.02 0.19 -0.04 0.95 0.62 2fq8A29 ALA 12 H -0.29 0.49 -0.08 -0.55 8.40 7.97 2fq8A29 ALA 12 HA -0.13 0.04 0.41 -0.75 4.34 3.90 2fq8A29 ALA 12 HB3 -0.20 0.04 0.13 -0.04 1.41 1.34 2fq8A29 GLU 13 H -0.15 0.27 -0.56 -0.55 8.60 7.61 2fq8A29 GLU 13 HA -0.10 0.07 0.50 -0.75 4.29 4.00 2fq8A29 GLU 13 HB2 -0.10 0.06 0.19 -0.04 2.09 2.20 2fq8A29 GLU 13 HB3 -0.08 -0.05 0.02 -0.04 1.99 1.84 2fq8A29 GLU 13 HG2 -0.09 0.00 0.08 -0.04 2.34 2.29 2fq8A29 GLU 13 HG3 -0.07 -0.08 -0.02 -0.04 2.34 2.14 2fq8A29 LYS 14 H -0.14 0.41 -0.09 -0.55 8.42 8.04 2fq8A29 LYS 14 HA -0.12 0.04 0.46 -0.75 4.32 3.95 2fq8A29 LYS 14 HB2 -0.12 0.09 0.23 -0.04 1.87 2.04 2fq8A29 LYS 14 HB3 -0.09 -0.03 0.06 -0.04 1.79 1.69 2fq8A29 LYS 14 HG2 -0.08 -0.02 0.12 -0.04 1.46 1.43 2fq8A29 LYS 14 HG3 -0.07 0.00 0.10 -0.04 1.46 1.45 2fq8A29 LYS 14 HD2 -0.04 -0.01 0.04 -0.04 1.69 1.63 2fq8A29 LYS 14 HD3 -0.07 -0.01 0.07 -0.04 1.68 1.63 2fq8A29 LYS 14 HE2 -0.04 0.01 0.03 -0.04 2.99 2.95 2fq8A29 LYS 14 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2fq8A29 LEU 15 H -0.17 0.47 -0.21 -0.55 8.37 7.91 2fq8A29 LEU 15 HA -0.36 0.01 0.47 -0.75 4.35 3.72 2fq8A29 LEU 15 HB2 -0.07 0.16 0.14 -0.04 1.64 1.83 2fq8A29 LEU 15 HB3 0.22 -0.02 0.00 -0.04 1.64 1.79 2fq8A29 LEU 15 HG 0.09 -0.04 0.01 -0.04 1.64 1.66 2fq8A29 LEU 15 HD13 0.11 -0.01 0.02 -0.04 0.93 1.01 2fq8A29 LEU 15 HD23 -0.07 0.06 0.02 -0.04 0.89 0.86 2fq8A29 LYS 16 H -0.28 0.15 -0.63 -0.55 8.42 7.10 2fq8A29 LYS 16 HA -0.33 -0.00 0.39 -0.75 4.32 3.62 2fq8A29 LYS 16 HB2 -0.10 0.12 0.21 -0.04 1.87 2.07 2fq8A29 LYS 16 HB3 -0.15 0.09 0.28 -0.04 1.79 1.97 2fq8A29 LYS 16 HG2 -0.07 -0.09 -0.02 -0.04 1.46 1.25 2fq8A29 LYS 16 HG3 -0.10 0.07 -0.28 -0.04 1.46 1.10 2fq8A29 LYS 16 HD2 0.00 -0.01 0.03 -0.04 1.69 1.67 2fq8A29 LYS 16 HD3 -0.01 -0.08 -0.01 -0.04 1.68 1.54 2fq8A29 LYS 16 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.93 2fq8A29 LYS 16 HE3 0.02 0.16 0.12 -0.04 2.99 3.24 2fq8A29 GLU 17 H -0.24 0.36 -0.15 -0.55 8.60 8.02 2fq8A29 GLU 17 HA -0.13 0.01 0.37 -0.75 4.29 3.78 2fq8A29 GLU 17 HB2 -0.11 -0.05 0.11 -0.04 2.09 2.00 2fq8A29 GLU 17 HB3 -0.15 0.04 0.18 -0.04 1.99 2.02 2fq8A29 GLU 17 HG2 -0.09 0.07 -0.16 -0.04 2.34 2.12 2fq8A29 GLU 17 HG3 -0.07 -0.07 0.00 -0.04 2.34 2.16 2fq8A29 ALA 18 H -0.30 0.38 -0.17 -0.55 8.40 7.77 2fq8A29 ALA 18 HA -0.12 -0.09 0.31 -0.75 4.34 3.69 2fq8A29 ALA 18 HB3 -0.29 0.01 0.14 -0.04 1.41 1.23 2fq8A29 PHE 19 H -1.12 0.36 -0.14 -0.55 8.34 6.89 2fq8A29 PHE 19 HA -0.02 0.14 0.63 -0.75 4.62 4.62 2fq8A29 PHE 19 HB2 -0.02 -0.05 0.07 -0.04 3.15 3.11 2fq8A29 PHE 19 HB3 -0.02 -0.06 -0.02 -0.04 3.06 2.92 2fq8A29 PHE 19 HD2 -0.02 -0.06 0.04 -0.04 7.28 7.19 2fq8A29 PHE 19 HE2 -0.04 -0.10 -0.02 -0.04 7.38 7.18 2fq8A29 PHE 19 HZ -0.06 -0.11 -0.16 -0.04 7.32 6.95