============================================================================= 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 -9.975 -3.747 3.031 -99.200 -91.000 TRP6 2 1.020 -7.771 -4.427 3.661 -99.200 -91.000 PHE 6 1.000 -2.555 -5.029 1.962 -99.200 -91.000 TYR 7 0.840 -3.354 -1.948 -5.793 -99.200 -91.000 PHE 18 1.000 10.377 -1.610 -3.951 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq5A1 ASP 2 H 0.13 0.23 0.14 -0.55 8.40 8.35 2fq5A1 ASP 2 HA -0.00 -0.02 0.23 -0.75 4.63 4.08 2fq5A1 ASP 2 HB2 0.04 0.06 0.07 -0.04 2.71 2.84 2fq5A1 ASP 2 HB3 0.09 0.01 0.04 -0.04 2.70 2.80 2fq5A1 TRP 3 H 0.35 0.21 0.13 -0.55 7.97 8.11 2fq5A1 TRP 3 HA 0.05 0.13 0.40 -0.75 4.62 4.44 2fq5A1 TRP 3 HB2 0.03 0.08 0.10 -0.04 3.23 3.40 2fq5A1 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.39 2fq5A1 TRP 3 HD1 0.02 -0.02 0.06 -0.04 7.22 7.24 2fq5A1 TRP 3 HE1 0.02 0.04 -0.02 -0.04 10.20 10.19 2fq5A1 TRP 3 HE3 0.04 0.02 -0.02 -0.04 7.59 7.60 2fq5A1 TRP 3 HZ2 -0.10 0.04 -0.02 -0.04 7.44 7.31 2fq5A1 TRP 3 HZ3 -0.08 0.05 -0.01 -0.04 7.13 7.06 2fq5A1 TRP 3 HH2 -0.68 0.05 -0.01 -0.04 7.19 6.52 2fq5A1 LEU 4 H -0.56 0.11 -0.35 -0.55 8.37 7.03 2fq5A1 LEU 4 HA -1.86 0.13 0.52 -0.75 4.35 2.39 2fq5A1 LEU 4 HB2 -0.17 -0.01 0.11 -0.04 1.64 1.53 2fq5A1 LEU 4 HB3 -0.18 0.08 0.00 -0.04 1.64 1.50 2fq5A1 LEU 4 HG -0.13 0.00 0.02 -0.04 1.64 1.49 2fq5A1 LEU 4 HD13 0.40 0.02 0.01 -0.04 0.93 1.32 2fq5A1 LEU 4 HD23 0.06 0.01 -0.02 -0.04 0.89 0.91 2fq5A1 LYS 5 H -0.22 0.10 -0.11 -0.55 8.42 7.64 2fq5A1 LYS 5 HA -0.13 0.04 0.35 -0.75 4.32 3.83 2fq5A1 LYS 5 HB2 -0.10 -0.00 0.13 -0.04 1.87 1.86 2fq5A1 LYS 5 HB3 -0.08 0.13 0.14 -0.04 1.79 1.93 2fq5A1 LYS 5 HG2 -0.06 0.04 -0.17 -0.04 1.46 1.23 2fq5A1 LYS 5 HG3 -0.10 -0.03 0.10 -0.04 1.46 1.39 2fq5A1 LYS 5 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.61 2fq5A1 LYS 5 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 2fq5A1 LYS 5 HE2 -0.09 -0.01 0.03 -0.04 2.99 2.88 2fq5A1 LYS 5 HE3 -0.08 -0.00 0.03 -0.04 2.99 2.89 2fq5A1 ALA 6 H -0.25 0.13 -1.13 -0.55 8.40 6.60 2fq5A1 ALA 6 HA -0.05 0.01 0.41 -0.75 4.34 3.96 2fq5A1 ALA 6 HB3 -0.02 -0.00 0.16 -0.04 1.41 1.50 2fq5A1 PHE 7 H -0.57 0.36 0.21 -0.55 8.34 7.78 2fq5A1 PHE 7 HA -0.16 0.03 0.46 -0.75 4.62 4.19 2fq5A1 PHE 7 HB2 -1.26 0.01 0.15 -0.04 3.15 2.02 2fq5A1 PHE 7 HB3 -0.75 0.01 0.17 -0.04 3.06 2.45 2fq5A1 PHE 7 HD2 -0.01 -0.00 -0.01 -0.04 7.28 7.21 2fq5A1 PHE 7 HE2 0.05 0.01 -0.01 -0.04 7.38 7.39 2fq5A1 PHE 7 HZ 0.05 0.02 0.00 -0.04 7.32 7.34 2fq5A1 TYR 8 H -0.07 0.58 -0.37 -0.55 8.29 7.88 2fq5A1 TYR 8 HA -0.27 0.05 0.43 -0.75 4.56 4.02 2fq5A1 TYR 8 HB2 -0.15 0.05 0.07 -0.04 3.06 2.99 2fq5A1 TYR 8 HB3 -0.13 0.03 0.17 -0.04 2.98 3.02 2fq5A1 TYR 8 HD2 -0.08 -0.01 -0.11 -0.04 7.15 6.92 2fq5A1 TYR 8 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.75 2fq5A1 ASP 9 H 0.04 0.48 0.05 -0.55 8.40 8.42 2fq5A1 ASP 9 HA 0.01 0.02 0.40 -0.75 4.63 4.31 2fq5A1 ASP 9 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 2fq5A1 ASP 9 HB3 -0.02 0.10 0.16 -0.04 2.70 2.90 2fq5A1 LYS 10 H -0.11 0.40 -0.46 -0.55 8.42 7.69 2fq5A1 LYS 10 HA -0.06 0.02 0.45 -0.75 4.32 3.97 2fq5A1 LYS 10 HB2 -0.01 0.04 0.12 -0.04 1.87 1.98 2fq5A1 LYS 10 HB3 -0.11 0.05 0.17 -0.04 1.79 1.86 2fq5A1 LYS 10 HG2 0.02 0.01 -0.10 -0.04 1.46 1.35 2fq5A1 LYS 10 HG3 -0.02 -0.07 0.10 -0.04 1.46 1.43 2fq5A1 LYS 10 HD2 0.08 0.02 0.00 -0.04 1.69 1.74 2fq5A1 LYS 10 HD3 0.18 -0.02 -0.01 -0.04 1.68 1.78 2fq5A1 LYS 10 HE2 0.06 -0.01 0.01 -0.04 2.99 3.02 2fq5A1 LYS 10 HE3 0.03 -0.01 0.02 -0.04 2.99 3.00 2fq5A1 VAL 11 H -0.37 0.44 -0.36 -0.55 8.24 7.40 2fq5A1 VAL 11 HA -0.28 0.02 0.57 -0.75 4.13 3.69 2fq5A1 VAL 11 HB -0.89 0.38 0.31 -0.04 2.12 1.88 2fq5A1 VAL 11 HG13 -0.45 -0.02 0.02 -0.04 0.97 0.48 2fq5A1 VAL 11 HG23 -0.40 -0.03 0.06 -0.04 0.95 0.54 2fq5A1 ALA 12 H -0.20 0.49 -0.05 -0.55 8.40 8.08 2fq5A1 ALA 12 HA -0.09 0.05 0.43 -0.75 4.34 3.98 2fq5A1 ALA 12 HB3 -0.07 0.04 0.07 -0.04 1.41 1.41 2fq5A1 GLU 13 H -0.11 0.31 -0.46 -0.55 8.60 7.80 2fq5A1 GLU 13 HA -0.09 0.07 0.49 -0.75 4.29 4.01 2fq5A1 GLU 13 HB2 -0.06 0.03 0.11 -0.04 2.09 2.13 2fq5A1 GLU 13 HB3 -0.07 0.10 0.21 -0.04 1.99 2.19 2fq5A1 GLU 13 HG2 -0.05 0.01 -0.24 -0.04 2.34 2.02 2fq5A1 GLU 13 HG3 -0.06 -0.04 -0.01 -0.04 2.34 2.20 2fq5A1 LYS 14 H -0.09 0.44 -0.08 -0.55 8.42 8.13 2fq5A1 LYS 14 HA -0.07 0.04 0.46 -0.75 4.32 4.00 2fq5A1 LYS 14 HB2 -0.03 0.01 0.16 -0.04 1.87 1.96 2fq5A1 LYS 14 HB3 -0.07 0.11 0.24 -0.04 1.79 2.02 2fq5A1 LYS 14 HG2 -0.02 0.02 -0.29 -0.04 1.46 1.14 2fq5A1 LYS 14 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 2fq5A1 LYS 14 HD2 0.01 0.02 0.04 -0.04 1.69 1.71 2fq5A1 LYS 14 HD3 0.02 -0.00 -0.00 -0.04 1.68 1.65 2fq5A1 LYS 14 HE2 0.01 -0.01 0.00 -0.04 2.99 2.96 2fq5A1 LYS 14 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 2fq5A1 LEU 15 H -0.10 0.47 -0.19 -0.55 8.37 8.00 2fq5A1 LEU 15 HA -0.04 0.01 0.43 -0.75 4.35 3.99 2fq5A1 LEU 15 HB2 -0.01 0.16 0.16 -0.04 1.64 1.91 2fq5A1 LEU 15 HB3 0.37 -0.02 0.01 -0.04 1.64 1.96 2fq5A1 LEU 15 HG 0.22 -0.04 0.03 -0.04 1.64 1.81 2fq5A1 LEU 15 HD13 -0.03 -0.06 0.08 -0.04 0.93 0.88 2fq5A1 LEU 15 HD23 0.13 -0.02 -0.01 -0.04 0.89 0.96 2fq5A1 LYS 16 H -0.25 0.18 -0.68 -0.55 8.42 7.11 2fq5A1 LYS 16 HA -0.52 0.02 0.38 -0.75 4.32 3.44 2fq5A1 LYS 16 HB2 -0.16 0.06 0.18 -0.04 1.87 1.91 2fq5A1 LYS 16 HB3 -0.16 0.13 0.29 -0.04 1.79 2.01 2fq5A1 LYS 16 HG2 -0.14 0.03 -0.37 -0.04 1.46 0.93 2fq5A1 LYS 16 HG3 -0.13 -0.04 -0.01 -0.04 1.46 1.24 2fq5A1 LYS 16 HD2 -0.08 -0.00 0.04 -0.04 1.69 1.60 2fq5A1 LYS 16 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.51 2fq5A1 LYS 16 HE2 -0.06 0.00 -0.01 -0.04 2.99 2.88 2fq5A1 LYS 16 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.86 2fq5A1 GLU 17 H -0.20 0.42 -0.13 -0.55 8.60 8.13 2fq5A1 GLU 17 HA -0.12 0.01 0.36 -0.75 4.29 3.79 2fq5A1 GLU 17 HB2 -0.08 -0.03 0.11 -0.04 2.09 2.04 2fq5A1 GLU 17 HB3 -0.10 0.06 0.21 -0.04 1.99 2.11 2fq5A1 GLU 17 HG2 -0.06 0.02 -0.22 -0.04 2.34 2.05 2fq5A1 GLU 17 HG3 -0.06 -0.01 -0.02 -0.04 2.34 2.21 2fq5A1 ALA 18 H -0.18 0.45 -0.11 -0.55 8.40 8.02 2fq5A1 ALA 18 HA -0.02 -0.06 0.31 -0.75 4.34 3.82 2fq5A1 ALA 18 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 2fq5A1 PHE 19 H -0.76 0.41 -0.16 -0.55 8.34 7.28 2fq5A1 PHE 19 HA -0.01 0.18 0.73 -0.75 4.62 4.76 2fq5A1 PHE 19 HB2 -0.01 -0.05 0.06 -0.04 3.15 3.11 2fq5A1 PHE 19 HB3 -0.01 -0.06 -0.06 -0.04 3.06 2.89 2fq5A1 PHE 19 HD2 -0.02 -0.08 0.03 -0.04 7.28 7.17 2fq5A1 PHE 19 HE2 -0.03 -0.11 0.02 -0.04 7.38 7.22 2fq5A1 PHE 19 HZ -0.04 -0.10 -0.08 -0.04 7.32 7.06