============================================================================= 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 -3.266 12.509 1.997 -99.200 -91.000 TRP6 2 1.020 -3.569 10.842 3.682 -99.200 -91.000 PHE 6 1.000 -5.376 5.269 4.033 -99.200 -91.000 TYR 7 0.840 -6.714 3.449 -3.539 -99.200 -91.000 PHE 18 1.000 -5.197 -10.209 1.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A11 ASP 2 H 0.13 0.21 0.14 -0.55 8.40 8.33 2fq8A11 ASP 2 HA -0.00 -0.02 0.24 -0.75 4.63 4.10 2fq8A11 ASP 2 HB2 0.07 0.04 0.08 -0.04 2.71 2.85 2fq8A11 ASP 2 HB3 0.08 0.04 -0.06 -0.04 2.70 2.72 2fq8A11 TRP 3 H 0.35 0.20 0.13 -0.55 7.97 8.10 2fq8A11 TRP 3 HA 0.05 0.13 0.39 -0.75 4.62 4.44 2fq8A11 TRP 3 HB2 0.04 0.08 0.11 -0.04 3.23 3.42 2fq8A11 TRP 3 HB3 0.03 0.01 0.17 -0.04 3.23 3.39 2fq8A11 TRP 3 HD1 0.01 -0.03 0.05 -0.04 7.22 7.21 2fq8A11 TRP 3 HE1 -0.01 0.04 -0.02 -0.04 10.20 10.16 2fq8A11 TRP 3 HE3 0.09 0.03 0.00 -0.04 7.59 7.67 2fq8A11 TRP 3 HZ2 -0.12 0.03 -0.02 -0.04 7.44 7.29 2fq8A11 TRP 3 HZ3 0.21 0.05 0.00 -0.04 7.13 7.36 2fq8A11 TRP 3 HH2 -0.06 0.05 -0.00 -0.04 7.19 7.14 2fq8A11 LEU 4 H -0.48 0.10 -0.43 -0.55 8.37 7.01 2fq8A11 LEU 4 HA -1.79 0.10 0.56 -0.75 4.35 2.47 2fq8A11 LEU 4 HB2 -0.17 -0.00 0.11 -0.04 1.64 1.53 2fq8A11 LEU 4 HB3 -0.24 0.08 0.00 -0.04 1.64 1.44 2fq8A11 LEU 4 HG -0.24 0.00 0.02 -0.04 1.64 1.39 2fq8A11 LEU 4 HD13 0.33 0.02 0.01 -0.04 0.93 1.26 2fq8A11 LEU 4 HD23 -0.15 0.01 0.01 -0.04 0.89 0.71 2fq8A11 LYS 5 H -0.21 0.09 -0.10 -0.55 8.42 7.65 2fq8A11 LYS 5 HA -0.08 0.03 0.32 -0.75 4.32 3.84 2fq8A11 LYS 5 HB2 -0.07 -0.07 0.16 -0.04 1.87 1.85 2fq8A11 LYS 5 HB3 -0.06 0.14 0.04 -0.04 1.79 1.87 2fq8A11 LYS 5 HG2 -0.02 0.01 0.08 -0.04 1.46 1.49 2fq8A11 LYS 5 HG3 -0.05 -0.01 0.06 -0.04 1.46 1.42 2fq8A11 LYS 5 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.62 2fq8A11 LYS 5 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 2fq8A11 LYS 5 HE2 -0.02 0.02 0.02 -0.04 2.99 2.97 2fq8A11 LYS 5 HE3 -0.03 -0.06 0.05 -0.04 2.99 2.91 2fq8A11 ALA 6 H -0.25 0.15 -1.14 -0.55 8.40 6.61 2fq8A11 ALA 6 HA -0.06 0.03 0.38 -0.75 4.34 3.93 2fq8A11 ALA 6 HB3 -0.06 -0.02 0.14 -0.04 1.41 1.43 2fq8A11 PHE 7 H -0.57 0.39 0.23 -0.55 8.34 7.84 2fq8A11 PHE 7 HA -0.18 0.04 0.50 -0.75 4.62 4.23 2fq8A11 PHE 7 HB2 -0.92 0.03 0.17 -0.04 3.15 2.39 2fq8A11 PHE 7 HB3 -0.76 -0.02 0.25 -0.04 3.06 2.49 2fq8A11 PHE 7 HD2 0.08 0.03 -0.28 -0.04 7.28 7.07 2fq8A11 PHE 7 HE2 0.06 0.01 -0.04 -0.04 7.38 7.37 2fq8A11 PHE 7 HZ 0.05 0.02 -0.02 -0.04 7.32 7.32 2fq8A11 TYR 8 H 0.11 0.69 -0.02 -0.55 8.29 8.52 2fq8A11 TYR 8 HA 0.14 -0.01 0.36 -0.75 4.56 4.30 2fq8A11 TYR 8 HB2 -0.04 0.00 0.03 -0.04 3.06 3.01 2fq8A11 TYR 8 HB3 -0.05 0.11 0.01 -0.04 2.98 3.01 2fq8A11 TYR 8 HD2 0.02 0.01 -0.03 -0.04 7.15 7.10 2fq8A11 TYR 8 HE2 0.01 0.01 -0.01 -0.04 6.85 6.83 2fq8A11 ASP 9 H 0.00 0.38 -0.54 -0.55 8.40 7.70 2fq8A11 ASP 9 HA -0.07 0.01 0.51 -0.75 4.63 4.33 2fq8A11 ASP 9 HB2 -0.01 0.08 0.15 -0.04 2.71 2.89 2fq8A11 ASP 9 HB3 -0.06 0.17 0.16 -0.04 2.70 2.93 2fq8A11 LYS 10 H -0.19 0.41 -0.11 -0.55 8.42 7.97 2fq8A11 LYS 10 HA -0.16 0.04 0.46 -0.75 4.32 3.90 2fq8A11 LYS 10 HB2 -0.31 0.10 0.32 -0.04 1.87 1.94 2fq8A11 LYS 10 HB3 -0.42 -0.04 0.02 -0.04 1.79 1.31 2fq8A11 LYS 10 HG2 -0.11 0.01 0.04 -0.04 1.46 1.37 2fq8A11 LYS 10 HG3 -0.10 -0.04 0.02 -0.04 1.46 1.30 2fq8A11 LYS 10 HD2 -0.15 -0.01 0.12 -0.04 1.69 1.61 2fq8A11 LYS 10 HD3 -0.08 -0.00 0.03 -0.04 1.68 1.59 2fq8A11 LYS 10 HE2 -0.06 -0.01 0.01 -0.04 2.99 2.89 2fq8A11 LYS 10 HE3 -0.14 -0.01 0.00 -0.04 2.99 2.80 2fq8A11 VAL 11 H -0.37 0.51 -0.24 -0.55 8.24 7.59 2fq8A11 VAL 11 HA -0.25 0.07 0.60 -0.75 4.13 3.79 2fq8A11 VAL 11 HB -0.43 0.09 0.10 -0.04 2.12 1.84 2fq8A11 VAL 11 HG13 -0.26 0.10 0.02 -0.04 0.97 0.78 2fq8A11 VAL 11 HG23 -0.05 -0.01 0.02 -0.04 0.95 0.87 2fq8A11 ALA 12 H -0.26 0.54 0.04 -0.55 8.40 8.18 2fq8A11 ALA 12 HA -0.14 -0.00 0.37 -0.75 4.34 3.81 2fq8A11 ALA 12 HB3 -0.17 0.03 0.14 -0.04 1.41 1.36 2fq8A11 GLU 13 H -0.15 0.35 -0.56 -0.55 8.60 7.69 2fq8A11 GLU 13 HA -0.12 0.05 0.42 -0.75 4.29 3.89 2fq8A11 GLU 13 HB2 -0.12 0.09 0.12 -0.04 2.09 2.14 2fq8A11 GLU 13 HB3 -0.10 -0.05 0.03 -0.04 1.99 1.83 2fq8A11 GLU 13 HG2 -0.09 -0.10 0.02 -0.04 2.34 2.13 2fq8A11 GLU 13 HG3 -0.08 0.00 0.02 -0.04 2.34 2.24 2fq8A11 LYS 14 H -0.16 0.25 -0.39 -0.55 8.42 7.56 2fq8A11 LYS 14 HA -0.13 0.04 0.50 -0.75 4.32 3.97 2fq8A11 LYS 14 HB2 -0.16 0.21 0.42 -0.04 1.87 2.31 2fq8A11 LYS 14 HB3 -0.11 -0.08 0.20 -0.04 1.79 1.76 2fq8A11 LYS 14 HG2 -0.11 0.03 0.09 -0.04 1.46 1.43 2fq8A11 LYS 14 HG3 -0.09 -0.05 0.06 -0.04 1.46 1.33 2fq8A11 LYS 14 HD2 -0.10 -0.04 0.04 -0.04 1.69 1.54 2fq8A11 LYS 14 HD3 -0.07 0.00 0.04 -0.04 1.68 1.61 2fq8A11 LYS 14 HE2 -0.04 -0.00 -0.00 -0.04 2.99 2.90 2fq8A11 LYS 14 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.90 2fq8A11 LEU 15 H -0.13 0.47 0.10 -0.55 8.37 8.26 2fq8A11 LEU 15 HA -0.17 -0.04 0.34 -0.75 4.35 3.72 2fq8A11 LEU 15 HB2 0.28 -0.01 0.01 -0.04 1.64 1.88 2fq8A11 LEU 15 HB3 0.07 -0.05 0.11 -0.04 1.64 1.73 2fq8A11 LEU 15 HG -0.13 0.01 0.08 -0.04 1.64 1.56 2fq8A11 LEU 15 HD13 0.00 0.02 -0.11 -0.04 0.93 0.81 2fq8A11 LEU 15 HD23 -0.04 -0.03 -0.18 -0.04 0.89 0.60 2fq8A11 LYS 16 H -0.26 0.19 -0.82 -0.55 8.42 6.98 2fq8A11 LYS 16 HA -0.43 -0.07 0.31 -0.75 4.32 3.38 2fq8A11 LYS 16 HB2 -0.14 -0.08 0.12 -0.04 1.87 1.73 2fq8A11 LYS 16 HB3 -0.17 -0.03 0.20 -0.04 1.79 1.74 2fq8A11 LYS 16 HG2 -0.10 -0.13 -0.00 -0.04 1.46 1.18 2fq8A11 LYS 16 HG3 -0.14 0.10 -0.31 -0.04 1.46 1.06 2fq8A11 LYS 16 HD2 -0.10 -0.02 -0.04 -0.04 1.69 1.49 2fq8A11 LYS 16 HD3 -0.15 0.05 0.13 -0.04 1.68 1.67 2fq8A11 LYS 16 HE2 -0.04 -0.04 0.01 -0.04 2.99 2.88 2fq8A11 LYS 16 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 2fq8A11 GLU 17 H -0.26 0.39 -0.31 -0.55 8.60 7.87 2fq8A11 GLU 17 HA -0.15 -0.02 0.47 -0.75 4.29 3.84 2fq8A11 GLU 17 HB2 -0.12 -0.02 0.17 -0.04 2.09 2.08 2fq8A11 GLU 17 HB3 -0.14 0.05 0.34 -0.04 1.99 2.20 2fq8A11 GLU 17 HG2 -0.09 0.06 -0.30 -0.04 2.34 1.97 2fq8A11 GLU 17 HG3 -0.08 -0.07 0.01 -0.04 2.34 2.17 2fq8A11 ALA 18 H -0.21 0.33 0.05 -0.55 8.40 8.02 2fq8A11 ALA 18 HA -0.05 -0.09 0.32 -0.75 4.34 3.76 2fq8A11 ALA 18 HB3 -0.03 -0.04 0.08 -0.04 1.41 1.38 2fq8A11 PHE 19 H -0.94 0.37 -0.25 -0.55 8.34 6.98 2fq8A11 PHE 19 HA -0.01 0.18 0.78 -0.75 4.62 4.81 2fq8A11 PHE 19 HB2 -0.01 -0.04 0.05 -0.04 3.15 3.11 2fq8A11 PHE 19 HB3 -0.01 -0.06 -0.09 -0.04 3.06 2.86 2fq8A11 PHE 19 HD2 -0.02 -0.06 -0.00 -0.04 7.28 7.16 2fq8A11 PHE 19 HE2 -0.02 -0.09 -0.02 -0.04 7.38 7.21 2fq8A11 PHE 19 HZ -0.03 -0.10 -0.11 -0.04 7.32 7.04