============================================================================= 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 -3.537 12.421 2.118 -99.200 -91.000 TRP6 2 1.020 -3.993 10.611 3.612 -99.200 -91.000 PHE 6 1.000 -5.640 5.197 4.128 -99.200 -91.000 TYR 7 0.840 -6.776 3.831 -3.687 -99.200 -91.000 PHE 18 1.000 -5.553 -9.432 1.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A20 ASP 2 H 0.13 0.23 0.14 -0.55 8.40 8.35 2fq8A20 ASP 2 HA 0.01 -0.03 0.22 -0.75 4.63 4.08 2fq8A20 ASP 2 HB2 0.05 0.05 0.07 -0.04 2.71 2.84 2fq8A20 ASP 2 HB3 0.09 0.02 0.01 -0.04 2.70 2.77 2fq8A20 TRP 3 H 0.35 0.22 0.12 -0.55 7.97 8.12 2fq8A20 TRP 3 HA 0.05 0.13 0.41 -0.75 4.62 4.46 2fq8A20 TRP 3 HB2 0.05 0.08 0.10 -0.04 3.23 3.42 2fq8A20 TRP 3 HB3 0.03 0.01 0.17 -0.04 3.23 3.40 2fq8A20 TRP 3 HD1 0.03 -0.01 0.06 -0.04 7.22 7.26 2fq8A20 TRP 3 HE1 0.00 0.04 -0.02 -0.04 10.20 10.18 2fq8A20 TRP 3 HE3 0.10 0.02 -0.03 -0.04 7.59 7.65 2fq8A20 TRP 3 HZ2 -0.12 0.04 -0.02 -0.04 7.44 7.29 2fq8A20 TRP 3 HZ3 0.31 0.05 -0.01 -0.04 7.13 7.44 2fq8A20 TRP 3 HH2 -0.19 0.05 -0.01 -0.04 7.19 7.01 2fq8A20 LEU 4 H -0.61 0.12 -0.30 -0.55 8.37 7.03 2fq8A20 LEU 4 HA -1.99 0.13 0.50 -0.75 4.35 2.24 2fq8A20 LEU 4 HB2 -0.21 -0.02 0.12 -0.04 1.64 1.49 2fq8A20 LEU 4 HB3 -0.20 0.08 -0.00 -0.04 1.64 1.48 2fq8A20 LEU 4 HG -0.19 0.00 0.02 -0.04 1.64 1.44 2fq8A20 LEU 4 HD13 0.35 0.02 0.01 -0.04 0.93 1.27 2fq8A20 LEU 4 HD23 -0.11 0.01 -0.01 -0.04 0.89 0.74 2fq8A20 LYS 5 H -0.20 0.09 -0.13 -0.55 8.42 7.62 2fq8A20 LYS 5 HA -0.02 0.05 0.35 -0.75 4.32 3.93 2fq8A20 LYS 5 HB2 -0.06 0.13 0.13 -0.04 1.87 2.02 2fq8A20 LYS 5 HB3 -0.06 0.03 0.07 -0.04 1.79 1.79 2fq8A20 LYS 5 HG2 -0.05 -0.04 0.06 -0.04 1.46 1.39 2fq8A20 LYS 5 HG3 -0.04 -0.01 0.08 -0.04 1.46 1.45 2fq8A20 LYS 5 HD2 -0.05 0.02 0.03 -0.04 1.69 1.66 2fq8A20 LYS 5 HD3 -0.06 0.03 0.04 -0.04 1.68 1.65 2fq8A20 LYS 5 HE2 -0.13 0.03 0.03 -0.04 2.99 2.88 2fq8A20 LYS 5 HE3 -0.12 -0.04 0.06 -0.04 2.99 2.84 2fq8A20 ALA 6 H -0.25 0.09 -1.21 -0.55 8.40 6.48 2fq8A20 ALA 6 HA -0.05 -0.00 0.43 -0.75 4.34 3.97 2fq8A20 ALA 6 HB3 -0.01 -0.00 0.18 -0.04 1.41 1.53 2fq8A20 PHE 7 H -0.57 0.41 0.20 -0.55 8.34 7.83 2fq8A20 PHE 7 HA -0.15 0.01 0.42 -0.75 4.62 4.15 2fq8A20 PHE 7 HB2 -1.14 -0.00 0.16 -0.04 3.15 2.13 2fq8A20 PHE 7 HB3 -0.69 0.03 0.15 -0.04 3.06 2.51 2fq8A20 PHE 7 HD2 0.04 0.01 -0.15 -0.04 7.28 7.13 2fq8A20 PHE 7 HE2 0.01 0.01 0.00 -0.04 7.38 7.36 2fq8A20 PHE 7 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 2fq8A20 TYR 8 H 0.02 0.41 -0.61 -0.55 8.29 7.56 2fq8A20 TYR 8 HA 0.04 0.07 0.46 -0.75 4.56 4.37 2fq8A20 TYR 8 HB2 -0.08 0.08 0.11 -0.04 3.06 3.13 2fq8A20 TYR 8 HB3 -0.05 -0.00 0.16 -0.04 2.98 3.04 2fq8A20 TYR 8 HD2 -0.03 -0.03 -0.09 -0.04 7.15 6.96 2fq8A20 TYR 8 HE2 -0.00 0.00 -0.03 -0.04 6.85 6.78 2fq8A20 ASP 9 H 0.09 0.48 0.12 -0.55 8.40 8.54 2fq8A20 ASP 9 HA 0.04 0.02 0.40 -0.75 4.63 4.34 2fq8A20 ASP 9 HB2 -0.00 0.03 0.18 -0.04 2.71 2.87 2fq8A20 ASP 9 HB3 -0.02 0.06 0.18 -0.04 2.70 2.89 2fq8A20 LYS 10 H -0.07 0.50 -0.27 -0.55 8.42 8.03 2fq8A20 LYS 10 HA -0.08 0.01 0.40 -0.75 4.32 3.89 2fq8A20 LYS 10 HB2 -0.17 0.31 0.17 -0.04 1.87 2.14 2fq8A20 LYS 10 HB3 -0.22 -0.02 -0.03 -0.04 1.79 1.48 2fq8A20 LYS 10 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.37 2fq8A20 LYS 10 HG3 -0.05 -0.05 0.04 -0.04 1.46 1.35 2fq8A20 LYS 10 HD2 -0.03 0.01 -0.11 -0.04 1.69 1.52 2fq8A20 LYS 10 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2fq8A20 LYS 10 HE2 -0.02 -0.04 0.04 -0.04 2.99 2.94 2fq8A20 LYS 10 HE3 -0.00 -0.09 -0.02 -0.04 2.99 2.84 2fq8A20 VAL 11 H -0.19 0.33 -0.58 -0.55 8.24 7.26 2fq8A20 VAL 11 HA -0.24 -0.01 0.51 -0.75 4.13 3.63 2fq8A20 VAL 11 HB -0.21 0.31 0.46 -0.04 2.12 2.65 2fq8A20 VAL 11 HG13 -0.06 -0.04 -0.10 -0.04 0.97 0.73 2fq8A20 VAL 11 HG23 -0.48 -0.01 0.10 -0.04 0.95 0.52 2fq8A20 ALA 12 H -0.02 0.50 -0.10 -0.55 8.40 8.24 2fq8A20 ALA 12 HA 0.02 0.02 0.45 -0.75 4.34 4.08 2fq8A20 ALA 12 HB3 0.04 0.03 0.11 -0.04 1.41 1.56 2fq8A20 GLU 13 H -0.06 0.40 -0.36 -0.55 8.60 8.03 2fq8A20 GLU 13 HA -0.06 0.03 0.46 -0.75 4.29 3.97 2fq8A20 GLU 13 HB2 -0.07 0.13 0.22 -0.04 2.09 2.33 2fq8A20 GLU 13 HB3 -0.07 -0.02 -0.00 -0.04 1.99 1.87 2fq8A20 GLU 13 HG2 -0.04 -0.02 0.05 -0.04 2.34 2.28 2fq8A20 GLU 13 HG3 -0.04 0.01 0.00 -0.04 2.34 2.28 2fq8A20 LYS 14 H -0.10 0.39 -0.19 -0.55 8.42 7.96 2fq8A20 LYS 14 HA -0.11 0.06 0.53 -0.75 4.32 4.05 2fq8A20 LYS 14 HB2 -0.10 0.01 0.12 -0.04 1.87 1.86 2fq8A20 LYS 14 HB3 -0.11 0.12 0.22 -0.04 1.79 1.97 2fq8A20 LYS 14 HG2 -0.08 -0.01 -0.26 -0.04 1.46 1.07 2fq8A20 LYS 14 HG3 -0.07 -0.02 0.03 -0.04 1.46 1.36 2fq8A20 LYS 14 HD2 -0.08 -0.01 0.02 -0.04 1.69 1.57 2fq8A20 LYS 14 HD3 -0.06 0.02 -0.00 -0.04 1.68 1.60 2fq8A20 LYS 14 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2fq8A20 LYS 14 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2fq8A20 LEU 15 H -0.12 0.49 -0.09 -0.55 8.37 8.11 2fq8A20 LEU 15 HA -0.29 0.04 0.48 -0.75 4.35 3.82 2fq8A20 LEU 15 HB2 0.00 0.11 0.17 -0.04 1.64 1.88 2fq8A20 LEU 15 HB3 0.26 -0.02 0.03 -0.04 1.64 1.87 2fq8A20 LEU 15 HG 0.11 -0.03 0.03 -0.04 1.64 1.71 2fq8A20 LEU 15 HD13 -0.01 -0.05 0.07 -0.04 0.93 0.90 2fq8A20 LEU 15 HD23 0.21 -0.01 0.00 -0.04 0.89 1.05 2fq8A20 LYS 16 H -0.24 0.28 -0.45 -0.55 8.42 7.45 2fq8A20 LYS 16 HA -0.39 0.05 0.43 -0.75 4.32 3.65 2fq8A20 LYS 16 HB2 -0.10 0.40 0.24 -0.04 1.87 2.36 2fq8A20 LYS 16 HB3 -0.12 -0.02 0.12 -0.04 1.79 1.73 2fq8A20 LYS 16 HG2 -0.04 -0.03 -0.03 -0.04 1.46 1.31 2fq8A20 LYS 16 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.42 2fq8A20 LYS 16 HD2 0.04 -0.04 -0.00 -0.04 1.69 1.65 2fq8A20 LYS 16 HD3 -0.00 0.09 0.02 -0.04 1.68 1.75 2fq8A20 LYS 16 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2fq8A20 LYS 16 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 2fq8A20 GLU 17 H -0.19 0.38 -0.08 -0.55 8.60 8.16 2fq8A20 GLU 17 HA -0.11 0.01 0.33 -0.75 4.29 3.76 2fq8A20 GLU 17 HB2 -0.11 0.19 0.22 -0.04 2.09 2.35 2fq8A20 GLU 17 HB3 -0.10 0.02 0.01 -0.04 1.99 1.87 2fq8A20 GLU 17 HG2 -0.06 -0.03 0.06 -0.04 2.34 2.26 2fq8A20 GLU 17 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.24 2fq8A20 ALA 18 H -0.29 0.27 -0.51 -0.55 8.40 7.32 2fq8A20 ALA 18 HA -0.10 -0.05 0.31 -0.75 4.34 3.74 2fq8A20 ALA 18 HB3 -0.23 -0.04 0.16 -0.04 1.41 1.25 2fq8A20 PHE 19 H -1.08 0.38 -0.05 -0.55 8.34 7.04 2fq8A20 PHE 19 HA -0.00 0.14 0.59 -0.75 4.62 4.60 2fq8A20 PHE 19 HB2 -0.00 -0.05 0.08 -0.04 3.15 3.14 2fq8A20 PHE 19 HB3 -0.00 -0.06 0.01 -0.04 3.06 2.97 2fq8A20 PHE 19 HD2 -0.00 -0.06 0.06 -0.04 7.28 7.23 2fq8A20 PHE 19 HE2 -0.00 -0.10 0.01 -0.04 7.38 7.25 2fq8A20 PHE 19 HZ 0.00 -0.11 -0.10 -0.04 7.32 7.07