============================================================================= 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 -2.955 11.982 2.511 -99.200 -91.000 TRP6 2 1.020 -3.333 10.077 3.907 -99.200 -91.000 PHE 6 1.000 -5.000 5.507 4.295 -99.200 -91.000 TYR 7 0.840 -6.797 3.796 -4.043 -99.200 -91.000 PHE 18 1.000 -3.743 -9.863 0.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A5 ASP 2 H 0.13 0.22 0.14 -0.55 8.40 8.35 2fq8A5 ASP 2 HA 0.00 -0.02 0.23 -0.75 4.63 4.09 2fq8A5 ASP 2 HB2 0.09 0.01 0.02 -0.04 2.71 2.79 2fq8A5 ASP 2 HB3 0.04 0.04 0.02 -0.04 2.70 2.75 2fq8A5 TRP 3 H 0.35 0.21 0.12 -0.55 7.97 8.10 2fq8A5 TRP 3 HA 0.04 0.13 0.39 -0.75 4.62 4.43 2fq8A5 TRP 3 HB2 0.01 0.09 0.09 -0.04 3.23 3.37 2fq8A5 TRP 3 HB3 0.01 0.01 0.16 -0.04 3.23 3.36 2fq8A5 TRP 3 HD1 0.01 -0.02 0.06 -0.04 7.22 7.22 2fq8A5 TRP 3 HE1 -0.01 0.04 -0.02 -0.04 10.20 10.17 2fq8A5 TRP 3 HE3 -0.01 0.03 -0.04 -0.04 7.59 7.52 2fq8A5 TRP 3 HZ2 -0.19 0.03 -0.02 -0.04 7.44 7.22 2fq8A5 TRP 3 HZ3 -0.32 0.05 -0.02 -0.04 7.13 6.81 2fq8A5 TRP 3 HH2 -1.37 0.05 -0.01 -0.04 7.19 5.82 2fq8A5 LEU 4 H -0.58 0.12 -0.34 -0.55 8.37 7.02 2fq8A5 LEU 4 HA -1.86 0.15 0.53 -0.75 4.35 2.42 2fq8A5 LEU 4 HB2 -0.16 -0.01 0.11 -0.04 1.64 1.54 2fq8A5 LEU 4 HB3 -0.17 0.07 0.01 -0.04 1.64 1.51 2fq8A5 LEU 4 HG -0.07 0.01 0.01 -0.04 1.64 1.55 2fq8A5 LEU 4 HD13 0.38 0.02 0.00 -0.04 0.93 1.30 2fq8A5 LEU 4 HD23 0.07 0.02 -0.03 -0.04 0.89 0.91 2fq8A5 LYS 5 H -0.21 0.11 -0.09 -0.55 8.42 7.68 2fq8A5 LYS 5 HA -0.13 0.05 0.36 -0.75 4.32 3.85 2fq8A5 LYS 5 HB2 -0.09 -0.03 0.15 -0.04 1.87 1.86 2fq8A5 LYS 5 HB3 -0.08 0.14 0.08 -0.04 1.79 1.90 2fq8A5 LYS 5 HG2 -0.14 -0.01 0.12 -0.04 1.46 1.39 2fq8A5 LYS 5 HG3 -0.08 0.02 0.05 -0.04 1.46 1.41 2fq8A5 LYS 5 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 2fq8A5 LYS 5 HD3 -0.05 -0.00 -0.26 -0.04 1.68 1.32 2fq8A5 LYS 5 HE2 -0.03 0.00 0.01 -0.04 2.99 2.92 2fq8A5 LYS 5 HE3 -0.09 -0.01 0.04 -0.04 2.99 2.89 2fq8A5 ALA 6 H -0.24 0.14 -1.07 -0.55 8.40 6.69 2fq8A5 ALA 6 HA -0.04 0.00 0.41 -0.75 4.34 3.95 2fq8A5 ALA 6 HB3 -0.03 0.02 0.14 -0.04 1.41 1.50 2fq8A5 PHE 7 H -0.58 0.21 0.17 -0.55 8.34 7.59 2fq8A5 PHE 7 HA -0.24 0.02 0.42 -0.75 4.62 4.07 2fq8A5 PHE 7 HB2 -1.95 0.01 0.19 -0.04 3.15 1.37 2fq8A5 PHE 7 HB3 -0.62 0.01 0.12 -0.04 3.06 2.54 2fq8A5 PHE 7 HD2 -0.01 -0.01 0.01 -0.04 7.28 7.23 2fq8A5 PHE 7 HE2 0.10 0.01 -0.00 -0.04 7.38 7.44 2fq8A5 PHE 7 HZ 0.09 0.02 0.00 -0.04 7.32 7.38 2fq8A5 TYR 8 H -0.04 0.49 -0.52 -0.55 8.29 7.67 2fq8A5 TYR 8 HA -0.23 0.05 0.46 -0.75 4.56 4.09 2fq8A5 TYR 8 HB2 -0.14 0.06 0.13 -0.04 3.06 3.06 2fq8A5 TYR 8 HB3 -0.11 -0.00 0.20 -0.04 2.98 3.02 2fq8A5 TYR 8 HD2 -0.08 -0.01 -0.07 -0.04 7.15 6.95 2fq8A5 TYR 8 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.75 2fq8A5 ASP 9 H 0.07 0.45 0.10 -0.55 8.40 8.47 2fq8A5 ASP 9 HA 0.02 0.02 0.39 -0.75 4.63 4.30 2fq8A5 ASP 9 HB2 -0.00 0.00 0.04 -0.04 2.71 2.72 2fq8A5 ASP 9 HB3 0.02 0.01 0.16 -0.04 2.70 2.84 2fq8A5 LYS 10 H -0.07 0.45 -0.44 -0.55 8.42 7.81 2fq8A5 LYS 10 HA -0.05 0.03 0.46 -0.75 4.32 4.00 2fq8A5 LYS 10 HB2 0.00 0.37 0.16 -0.04 1.87 2.36 2fq8A5 LYS 10 HB3 -0.01 0.02 -0.01 -0.04 1.79 1.75 2fq8A5 LYS 10 HG2 0.09 -0.02 0.00 -0.04 1.46 1.49 2fq8A5 LYS 10 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 2fq8A5 LYS 10 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 2fq8A5 LYS 10 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 2fq8A5 LYS 10 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 2fq8A5 LYS 10 HE3 0.04 -0.00 -0.01 -0.04 2.99 2.98 2fq8A5 VAL 11 H -0.29 0.39 -0.43 -0.55 8.24 7.37 2fq8A5 VAL 11 HA -0.35 0.01 0.54 -0.75 4.13 3.57 2fq8A5 VAL 11 HB -0.56 0.27 0.51 -0.04 2.12 2.30 2fq8A5 VAL 11 HG13 -0.40 -0.05 -0.08 -0.04 0.97 0.41 2fq8A5 VAL 11 HG23 -0.84 -0.04 0.08 -0.04 0.95 0.11 2fq8A5 ALA 12 H -0.19 0.54 -0.01 -0.55 8.40 8.19 2fq8A5 ALA 12 HA -0.10 0.03 0.44 -0.75 4.34 3.95 2fq8A5 ALA 12 HB3 -0.05 0.03 0.09 -0.04 1.41 1.44 2fq8A5 GLU 13 H -0.11 0.28 -0.58 -0.55 8.60 7.64 2fq8A5 GLU 13 HA -0.07 0.03 0.44 -0.75 4.29 3.94 2fq8A5 GLU 13 HB2 -0.07 0.05 0.27 -0.04 2.09 2.30 2fq8A5 GLU 13 HB3 -0.05 -0.02 0.02 -0.04 1.99 1.89 2fq8A5 GLU 13 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.27 2fq8A5 GLU 13 HG3 -0.03 -0.01 -0.03 -0.04 2.34 2.23 2fq8A5 LYS 14 H -0.13 0.44 -0.26 -0.55 8.42 7.91 2fq8A5 LYS 14 HA -0.12 0.03 0.49 -0.75 4.32 3.96 2fq8A5 LYS 14 HB2 -0.09 0.06 0.19 -0.04 1.87 1.98 2fq8A5 LYS 14 HB3 -0.14 0.16 0.20 -0.04 1.79 1.97 2fq8A5 LYS 14 HG2 -0.08 -0.01 -0.00 -0.04 1.46 1.33 2fq8A5 LYS 14 HG3 -0.10 -0.05 0.08 -0.04 1.46 1.34 2fq8A5 LYS 14 HD2 -0.02 0.01 0.04 -0.04 1.69 1.68 2fq8A5 LYS 14 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.62 2fq8A5 LYS 14 HE2 -0.06 -0.02 0.07 -0.04 2.99 2.94 2fq8A5 LYS 14 HE3 -0.04 0.01 0.03 -0.04 2.99 2.95 2fq8A5 LEU 15 H -0.20 0.36 -0.25 -0.55 8.37 7.73 2fq8A5 LEU 15 HA -0.37 0.01 0.42 -0.75 4.35 3.66 2fq8A5 LEU 15 HB2 -0.13 0.05 0.21 -0.04 1.64 1.73 2fq8A5 LEU 15 HB3 0.01 0.01 -0.01 -0.04 1.64 1.60 2fq8A5 LEU 15 HG -0.09 -0.00 0.01 -0.04 1.64 1.52 2fq8A5 LEU 15 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.87 2fq8A5 LEU 15 HD23 0.15 -0.01 0.04 -0.04 0.89 1.03 2fq8A5 LYS 16 H -0.32 0.35 -0.43 -0.55 8.42 7.45 2fq8A5 LYS 16 HA -0.42 -0.01 0.37 -0.75 4.32 3.51 2fq8A5 LYS 16 HB2 -0.13 0.11 0.28 -0.04 1.87 2.09 2fq8A5 LYS 16 HB3 -0.07 -0.02 0.00 -0.04 1.79 1.66 2fq8A5 LYS 16 HG2 0.10 -0.04 0.03 -0.04 1.46 1.51 2fq8A5 LYS 16 HG3 0.17 -0.04 0.02 -0.04 1.46 1.57 2fq8A5 LYS 16 HD2 -0.01 0.08 -0.22 -0.04 1.69 1.50 2fq8A5 LYS 16 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 2fq8A5 LYS 16 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.90 2fq8A5 LYS 16 HE3 0.07 -0.01 -0.02 -0.04 2.99 3.00 2fq8A5 GLU 17 H -0.26 0.37 -0.19 -0.55 8.60 7.97 2fq8A5 GLU 17 HA -0.10 0.01 0.35 -0.75 4.29 3.81 2fq8A5 GLU 17 HB2 -0.09 -0.04 0.12 -0.04 2.09 2.03 2fq8A5 GLU 17 HB3 -0.15 0.08 0.23 -0.04 1.99 2.11 2fq8A5 GLU 17 HG2 -0.08 0.02 -0.20 -0.04 2.34 2.04 2fq8A5 GLU 17 HG3 -0.06 -0.00 -0.05 -0.04 2.34 2.18 2fq8A5 ALA 18 H -0.29 0.46 -0.08 -0.55 8.40 7.94 2fq8A5 ALA 18 HA -0.09 -0.08 0.32 -0.75 4.34 3.74 2fq8A5 ALA 18 HB3 -0.23 0.03 0.12 -0.04 1.41 1.29 2fq8A5 PHE 19 H -0.84 0.40 -0.32 -0.55 8.34 7.03 2fq8A5 PHE 19 HA -0.01 -0.08 0.15 -0.75 4.62 3.92 2fq8A5 PHE 19 HB2 -0.01 0.20 0.06 -0.04 3.15 3.36 2fq8A5 PHE 19 HB3 -0.01 -0.12 0.08 -0.04 3.06 2.97 2fq8A5 PHE 19 HD2 -0.02 -0.07 0.05 -0.04 7.28 7.20 2fq8A5 PHE 19 HE2 -0.02 -0.12 -0.07 -0.04 7.38 7.13 2fq8A5 PHE 19 HZ -0.03 -0.13 -0.13 -0.04 7.32 6.99