============================================================================= 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 -3.769 12.224 2.169 -99.200 -91.000 TRP6 2 1.020 -4.095 10.362 3.631 -99.200 -91.000 PHE 6 1.000 -5.090 5.067 4.316 -99.200 -91.000 TYR 7 0.840 -6.402 3.822 -4.105 -99.200 -91.000 PHE 18 1.000 -4.930 -9.113 0.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A43 ASP 2 H 0.13 0.23 0.14 -0.55 8.40 8.35 2fq8A43 ASP 2 HA -0.01 -0.02 0.23 -0.75 4.63 4.08 2fq8A43 ASP 2 HB2 0.07 0.04 0.07 -0.04 2.71 2.85 2fq8A43 ASP 2 HB3 0.07 0.04 -0.07 -0.04 2.70 2.70 2fq8A43 TRP 3 H 0.35 0.22 0.13 -0.55 7.97 8.11 2fq8A43 TRP 3 HA 0.05 0.13 0.40 -0.75 4.62 4.44 2fq8A43 TRP 3 HB2 0.02 0.08 0.10 -0.04 3.23 3.40 2fq8A43 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.38 2fq8A43 TRP 3 HD1 0.02 -0.02 0.06 -0.04 7.22 7.24 2fq8A43 TRP 3 HE1 0.00 0.04 -0.02 -0.04 10.20 10.18 2fq8A43 TRP 3 HE3 0.04 0.02 -0.02 -0.04 7.59 7.59 2fq8A43 TRP 3 HZ2 -0.12 0.04 -0.02 -0.04 7.44 7.29 2fq8A43 TRP 3 HZ3 -0.12 0.05 -0.01 -0.04 7.13 7.01 2fq8A43 TRP 3 HH2 -0.78 0.05 -0.01 -0.04 7.19 6.42 2fq8A43 LEU 4 H -0.59 0.11 -0.34 -0.55 8.37 7.00 2fq8A43 LEU 4 HA -1.91 0.13 0.53 -0.75 4.35 2.33 2fq8A43 LEU 4 HB2 -0.19 -0.01 0.11 -0.04 1.64 1.51 2fq8A43 LEU 4 HB3 -0.19 0.07 0.00 -0.04 1.64 1.49 2fq8A43 LEU 4 HG -0.06 0.00 0.01 -0.04 1.64 1.56 2fq8A43 LEU 4 HD13 0.35 0.02 0.00 -0.04 0.93 1.26 2fq8A43 LEU 4 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 2fq8A43 LYS 5 H -0.22 0.09 -0.12 -0.55 8.42 7.62 2fq8A43 LYS 5 HA -0.14 0.04 0.34 -0.75 4.32 3.82 2fq8A43 LYS 5 HB2 -0.11 -0.01 0.13 -0.04 1.87 1.85 2fq8A43 LYS 5 HB3 -0.09 0.13 0.14 -0.04 1.79 1.93 2fq8A43 LYS 5 HG2 -0.07 -0.04 0.05 -0.04 1.46 1.35 2fq8A43 LYS 5 HG3 -0.09 0.01 0.05 -0.04 1.46 1.39 2fq8A43 LYS 5 HD2 -0.04 0.00 -0.02 -0.04 1.69 1.59 2fq8A43 LYS 5 HD3 -0.04 0.01 -0.15 -0.04 1.68 1.45 2fq8A43 LYS 5 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.92 2fq8A43 LYS 5 HE3 -0.05 0.00 0.00 -0.04 2.99 2.91 2fq8A43 ALA 6 H -0.25 0.13 -1.13 -0.55 8.40 6.60 2fq8A43 ALA 6 HA -0.04 0.00 0.41 -0.75 4.34 3.95 2fq8A43 ALA 6 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.51 2fq8A43 PHE 7 H -0.55 0.38 0.20 -0.55 8.34 7.82 2fq8A43 PHE 7 HA -0.16 0.01 0.43 -0.75 4.62 4.15 2fq8A43 PHE 7 HB2 -1.31 0.02 0.18 -0.04 3.15 1.99 2fq8A43 PHE 7 HB3 -0.58 0.02 0.11 -0.04 3.06 2.57 2fq8A43 PHE 7 HD2 0.01 -0.00 -0.02 -0.04 7.28 7.23 2fq8A43 PHE 7 HE2 0.06 0.01 -0.01 -0.04 7.38 7.40 2fq8A43 PHE 7 HZ 0.05 0.02 -0.00 -0.04 7.32 7.35 2fq8A43 TYR 8 H -0.03 0.55 -0.42 -0.55 8.29 7.84 2fq8A43 TYR 8 HA -0.17 0.04 0.40 -0.75 4.56 4.07 2fq8A43 TYR 8 HB2 -0.14 0.08 0.10 -0.04 3.06 3.06 2fq8A43 TYR 8 HB3 -0.10 0.02 0.14 -0.04 2.98 2.99 2fq8A43 TYR 8 HD2 -0.06 -0.01 -0.09 -0.04 7.15 6.95 2fq8A43 TYR 8 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.77 2fq8A43 ASP 9 H 0.05 0.47 0.05 -0.55 8.40 8.42 2fq8A43 ASP 9 HA 0.01 0.03 0.42 -0.75 4.63 4.33 2fq8A43 ASP 9 HB2 0.01 0.08 0.20 -0.04 2.71 2.96 2fq8A43 ASP 9 HB3 -0.02 0.05 0.09 -0.04 2.70 2.78 2fq8A43 LYS 10 H -0.09 0.49 -0.22 -0.55 8.42 8.05 2fq8A43 LYS 10 HA -0.08 0.02 0.44 -0.75 4.32 3.94 2fq8A43 LYS 10 HB2 -0.03 0.07 0.13 -0.04 1.87 2.00 2fq8A43 LYS 10 HB3 -0.14 0.06 0.07 -0.04 1.79 1.74 2fq8A43 LYS 10 HG2 -0.04 -0.00 -0.02 -0.04 1.46 1.36 2fq8A43 LYS 10 HG3 -0.04 -0.04 0.12 -0.04 1.46 1.46 2fq8A43 LYS 10 HD2 0.05 0.02 0.01 -0.04 1.69 1.72 2fq8A43 LYS 10 HD3 0.09 -0.01 -0.01 -0.04 1.68 1.71 2fq8A43 LYS 10 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 2fq8A43 LYS 10 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 2fq8A43 VAL 11 H -0.32 0.35 -0.55 -0.55 8.24 7.17 2fq8A43 VAL 11 HA -0.37 0.01 0.55 -0.75 4.13 3.56 2fq8A43 VAL 11 HB -0.49 0.25 0.38 -0.04 2.12 2.21 2fq8A43 VAL 11 HG13 -0.31 -0.03 -0.11 -0.04 0.97 0.47 2fq8A43 VAL 11 HG23 -1.21 -0.08 0.06 -0.04 0.95 -0.33 2fq8A43 ALA 12 H -0.17 0.53 -0.00 -0.55 8.40 8.20 2fq8A43 ALA 12 HA -0.06 0.04 0.44 -0.75 4.34 4.00 2fq8A43 ALA 12 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 2fq8A43 GLU 13 H -0.11 0.31 -0.47 -0.55 8.60 7.79 2fq8A43 GLU 13 HA -0.05 0.08 0.50 -0.75 4.29 4.06 2fq8A43 GLU 13 HB2 -0.05 0.05 0.11 -0.04 2.09 2.16 2fq8A43 GLU 13 HB3 -0.08 0.10 0.19 -0.04 1.99 2.16 2fq8A43 GLU 13 HG2 -0.06 -0.01 -0.26 -0.04 2.34 1.97 2fq8A43 GLU 13 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.27 2fq8A43 LYS 14 H -0.13 0.46 -0.04 -0.55 8.42 8.15 2fq8A43 LYS 14 HA -0.12 0.03 0.46 -0.75 4.32 3.94 2fq8A43 LYS 14 HB2 -0.11 0.11 0.21 -0.04 1.87 2.04 2fq8A43 LYS 14 HB3 -0.15 0.07 0.11 -0.04 1.79 1.78 2fq8A43 LYS 14 HG2 -0.09 -0.00 0.01 -0.04 1.46 1.34 2fq8A43 LYS 14 HG3 -0.09 -0.04 0.13 -0.04 1.46 1.42 2fq8A43 LYS 14 HD2 -0.05 0.04 0.05 -0.04 1.69 1.69 2fq8A43 LYS 14 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 2fq8A43 LYS 14 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 2fq8A43 LYS 14 HE3 -0.05 -0.01 0.04 -0.04 2.99 2.93 2fq8A43 LEU 15 H -0.21 0.40 -0.36 -0.55 8.37 7.65 2fq8A43 LEU 15 HA -0.51 0.02 0.45 -0.75 4.35 3.55 2fq8A43 LEU 15 HB2 -0.16 0.26 0.21 -0.04 1.64 1.91 2fq8A43 LEU 15 HB3 -0.09 -0.01 -0.04 -0.04 1.64 1.46 2fq8A43 LEU 15 HG -0.14 -0.00 0.02 -0.04 1.64 1.47 2fq8A43 LEU 15 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.86 2fq8A43 LEU 15 HD23 -0.16 -0.01 0.04 -0.04 0.89 0.71 2fq8A43 LYS 16 H -0.25 0.24 -0.54 -0.55 8.42 7.32 2fq8A43 LYS 16 HA 0.11 -0.01 0.38 -0.75 4.32 4.05 2fq8A43 LYS 16 HB2 0.03 0.09 0.21 -0.04 1.87 2.16 2fq8A43 LYS 16 HB3 -0.07 0.20 0.26 -0.04 1.79 2.14 2fq8A43 LYS 16 HG2 0.01 -0.06 -0.00 -0.04 1.46 1.37 2fq8A43 LYS 16 HG3 0.02 0.02 -0.26 -0.04 1.46 1.20 2fq8A43 LYS 16 HD2 0.23 0.01 0.08 -0.04 1.69 1.96 2fq8A43 LYS 16 HD3 0.10 -0.02 0.03 -0.04 1.68 1.74 2fq8A43 LYS 16 HE2 0.04 -0.03 -0.01 -0.04 2.99 2.96 2fq8A43 LYS 16 HE3 0.07 0.01 -0.01 -0.04 2.99 3.02 2fq8A43 GLU 17 H -0.21 0.32 -0.24 -0.55 8.60 7.92 2fq8A43 GLU 17 HA -0.07 0.03 0.39 -0.75 4.29 3.88 2fq8A43 GLU 17 HB2 -0.13 0.04 0.18 -0.04 2.09 2.14 2fq8A43 GLU 17 HB3 -0.07 -0.03 0.03 -0.04 1.99 1.87 2fq8A43 GLU 17 HG2 -0.06 -0.04 0.00 -0.04 2.34 2.20 2fq8A43 GLU 17 HG3 -0.09 0.17 0.10 -0.04 2.34 2.48 2fq8A43 ALA 18 H -0.28 0.46 -0.05 -0.55 8.40 7.98 2fq8A43 ALA 18 HA -0.11 -0.05 0.32 -0.75 4.34 3.74 2fq8A43 ALA 18 HB3 -0.33 0.05 0.13 -0.04 1.41 1.22 2fq8A43 PHE 19 H -0.93 0.45 -0.33 -0.55 8.34 6.97 2fq8A43 PHE 19 HA -0.01 -0.08 0.14 -0.75 4.62 3.92 2fq8A43 PHE 19 HB2 -0.01 0.22 0.03 -0.04 3.15 3.34 2fq8A43 PHE 19 HB3 -0.01 -0.11 0.07 -0.04 3.06 2.96 2fq8A43 PHE 19 HD2 -0.02 -0.05 0.06 -0.04 7.28 7.23 2fq8A43 PHE 19 HE2 -0.03 -0.10 -0.11 -0.04 7.38 7.10 2fq8A43 PHE 19 HZ -0.04 -0.11 -0.09 -0.04 7.32 7.03