============================================================================= 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 -3.667 12.246 2.208 -99.200 -91.000 TRP6 2 1.020 -3.667 10.425 3.757 -99.200 -91.000 PHE 6 1.000 -4.191 4.989 4.642 -99.200 -91.000 TYR 7 0.840 -6.316 3.955 -3.566 -99.200 -91.000 PHE 18 1.000 -4.995 -9.306 0.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A46 ASP 2 H 0.11 0.22 0.14 -0.55 8.40 8.33 2fq8A46 ASP 2 HA -0.02 -0.02 0.23 -0.75 4.63 4.07 2fq8A46 ASP 2 HB2 0.08 0.02 0.01 -0.04 2.71 2.78 2fq8A46 ASP 2 HB3 0.02 0.04 0.03 -0.04 2.70 2.74 2fq8A46 TRP 3 H 0.34 0.21 0.13 -0.55 7.97 8.10 2fq8A46 TRP 3 HA 0.04 0.13 0.40 -0.75 4.62 4.44 2fq8A46 TRP 3 HB2 0.03 0.08 0.10 -0.04 3.23 3.41 2fq8A46 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.39 2fq8A46 TRP 3 HD1 0.00 -0.02 0.05 -0.04 7.22 7.22 2fq8A46 TRP 3 HE1 -0.02 0.04 -0.03 -0.04 10.20 10.16 2fq8A46 TRP 3 HE3 0.08 0.02 -0.01 -0.04 7.59 7.64 2fq8A46 TRP 3 HZ2 -0.14 0.04 -0.03 -0.04 7.44 7.27 2fq8A46 TRP 3 HZ3 0.14 0.05 -0.00 -0.04 7.13 7.28 2fq8A46 TRP 3 HH2 -0.59 0.06 -0.01 -0.04 7.19 6.60 2fq8A46 LEU 4 H -0.58 0.11 -0.36 -0.55 8.37 6.99 2fq8A46 LEU 4 HA -1.90 0.12 0.51 -0.75 4.35 2.33 2fq8A46 LEU 4 HB2 -0.23 -0.02 0.11 -0.04 1.64 1.46 2fq8A46 LEU 4 HB3 -0.29 0.08 -0.01 -0.04 1.64 1.38 2fq8A46 LEU 4 HG -0.20 0.00 0.01 -0.04 1.64 1.41 2fq8A46 LEU 4 HD13 0.34 0.02 0.00 -0.04 0.93 1.25 2fq8A46 LEU 4 HD23 -0.05 0.02 -0.03 -0.04 0.89 0.79 2fq8A46 LYS 5 H -0.27 0.09 -0.12 -0.55 8.42 7.56 2fq8A46 LYS 5 HA -0.18 0.04 0.34 -0.75 4.32 3.77 2fq8A46 LYS 5 HB2 -0.12 -0.05 0.15 -0.04 1.87 1.81 2fq8A46 LYS 5 HB3 -0.09 0.15 0.07 -0.04 1.79 1.88 2fq8A46 LYS 5 HG2 -0.05 -0.01 0.08 -0.04 1.46 1.44 2fq8A46 LYS 5 HG3 -0.10 0.00 0.07 -0.04 1.46 1.39 2fq8A46 LYS 5 HD2 -0.05 -0.02 0.03 -0.04 1.69 1.62 2fq8A46 LYS 5 HD3 -0.03 0.02 -0.01 -0.04 1.68 1.62 2fq8A46 LYS 5 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 2fq8A46 LYS 5 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2fq8A46 ALA 6 H -0.27 0.14 -1.11 -0.55 8.40 6.61 2fq8A46 ALA 6 HA -0.06 0.01 0.42 -0.75 4.34 3.96 2fq8A46 ALA 6 HB3 -0.03 -0.01 0.17 -0.04 1.41 1.50 2fq8A46 PHE 7 H -0.58 0.44 0.23 -0.55 8.34 7.88 2fq8A46 PHE 7 HA -0.14 0.02 0.45 -0.75 4.62 4.20 2fq8A46 PHE 7 HB2 -1.05 0.01 0.15 -0.04 3.15 2.22 2fq8A46 PHE 7 HB3 -0.72 0.01 0.12 -0.04 3.06 2.43 2fq8A46 PHE 7 HD2 0.10 0.00 -0.07 -0.04 7.28 7.28 2fq8A46 PHE 7 HE2 0.08 0.01 -0.00 -0.04 7.38 7.43 2fq8A46 PHE 7 HZ 0.07 0.02 0.00 -0.04 7.32 7.37 2fq8A46 TYR 8 H -0.02 0.51 -0.57 -0.55 8.29 7.67 2fq8A46 TYR 8 HA -0.07 0.04 0.42 -0.75 4.56 4.20 2fq8A46 TYR 8 HB2 -0.13 0.12 0.07 -0.04 3.06 3.08 2fq8A46 TYR 8 HB3 -0.09 0.03 0.13 -0.04 2.98 3.01 2fq8A46 TYR 8 HD2 -0.02 0.00 -0.06 -0.04 7.15 7.03 2fq8A46 TYR 8 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 2fq8A46 ASP 9 H 0.02 0.47 0.04 -0.55 8.40 8.39 2fq8A46 ASP 9 HA -0.07 0.03 0.41 -0.75 4.63 4.25 2fq8A46 ASP 9 HB2 -0.01 0.09 0.21 -0.04 2.71 2.96 2fq8A46 ASP 9 HB3 -0.05 0.04 0.13 -0.04 2.70 2.78 2fq8A46 LYS 10 H -0.15 0.43 -0.21 -0.55 8.42 7.94 2fq8A46 LYS 10 HA -0.14 0.02 0.40 -0.75 4.32 3.85 2fq8A46 LYS 10 HB2 -0.14 0.13 0.15 -0.04 1.87 1.96 2fq8A46 LYS 10 HB3 -0.38 0.06 0.02 -0.04 1.79 1.46 2fq8A46 LYS 10 HG2 -0.15 -0.04 0.09 -0.04 1.46 1.32 2fq8A46 LYS 10 HG3 -0.08 -0.01 0.06 -0.04 1.46 1.39 2fq8A46 LYS 10 HD2 -0.03 -0.01 0.00 -0.04 1.69 1.62 2fq8A46 LYS 10 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.62 2fq8A46 LYS 10 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 2fq8A46 LYS 10 HE3 -0.38 0.03 -0.09 -0.04 2.99 2.51 2fq8A46 VAL 11 H -0.35 0.30 -0.66 -0.55 8.24 6.98 2fq8A46 VAL 11 HA -0.38 -0.01 0.50 -0.75 4.13 3.49 2fq8A46 VAL 11 HB -0.36 0.27 0.43 -0.04 2.12 2.42 2fq8A46 VAL 11 HG13 -0.24 -0.04 -0.09 -0.04 0.97 0.56 2fq8A46 VAL 11 HG23 -0.52 -0.05 0.07 -0.04 0.95 0.41 2fq8A46 ALA 12 H -0.22 0.51 -0.07 -0.55 8.40 8.07 2fq8A46 ALA 12 HA -0.13 0.02 0.42 -0.75 4.34 3.89 2fq8A46 ALA 12 HB3 -0.12 0.02 0.10 -0.04 1.41 1.38 2fq8A46 GLU 13 H -0.16 0.32 -0.47 -0.55 8.60 7.74 2fq8A46 GLU 13 HA -0.10 0.07 0.49 -0.75 4.29 3.99 2fq8A46 GLU 13 HB2 -0.09 0.00 0.09 -0.04 2.09 2.05 2fq8A46 GLU 13 HB3 -0.13 0.17 0.20 -0.04 1.99 2.20 2fq8A46 GLU 13 HG2 -0.09 -0.03 -0.06 -0.04 2.34 2.12 2fq8A46 GLU 13 HG3 -0.07 -0.02 0.00 -0.04 2.34 2.21 2fq8A46 LYS 14 H -0.17 0.44 -0.04 -0.55 8.42 8.10 2fq8A46 LYS 14 HA -0.14 0.04 0.48 -0.75 4.32 3.95 2fq8A46 LYS 14 HB2 -0.15 0.12 0.22 -0.04 1.87 2.02 2fq8A46 LYS 14 HB3 -0.14 0.04 0.08 -0.04 1.79 1.73 2fq8A46 LYS 14 HG2 -0.07 -0.01 0.04 -0.04 1.46 1.38 2fq8A46 LYS 14 HG3 -0.09 -0.02 0.07 -0.04 1.46 1.38 2fq8A46 LYS 14 HD2 -0.09 0.01 0.03 -0.04 1.69 1.60 2fq8A46 LYS 14 HD3 -0.05 -0.01 0.03 -0.04 1.68 1.60 2fq8A46 LYS 14 HE2 -0.08 -0.01 0.08 -0.04 2.99 2.94 2fq8A46 LYS 14 HE3 -0.09 0.02 0.01 -0.04 2.99 2.89 2fq8A46 LEU 15 H -0.22 0.49 -0.18 -0.55 8.37 7.91 2fq8A46 LEU 15 HA -0.39 0.02 0.45 -0.75 4.35 3.68 2fq8A46 LEU 15 HB2 -0.17 0.19 0.16 -0.04 1.64 1.77 2fq8A46 LEU 15 HB3 -0.16 -0.01 -0.03 -0.04 1.64 1.40 2fq8A46 LEU 15 HG -0.02 -0.02 0.00 -0.04 1.64 1.56 2fq8A46 LEU 15 HD13 0.04 -0.01 0.03 -0.04 0.93 0.95 2fq8A46 LEU 15 HD23 -0.10 0.03 -0.03 -0.04 0.89 0.75 2fq8A46 LYS 16 H -0.33 0.22 -0.56 -0.55 8.42 7.19 2fq8A46 LYS 16 HA -0.39 -0.02 0.38 -0.75 4.32 3.54 2fq8A46 LYS 16 HB2 -0.09 0.20 0.23 -0.04 1.87 2.17 2fq8A46 LYS 16 HB3 -0.15 0.13 0.23 -0.04 1.79 1.96 2fq8A46 LYS 16 HG2 -0.01 0.03 -0.08 -0.04 1.46 1.36 2fq8A46 LYS 16 HG3 0.03 -0.07 0.03 -0.04 1.46 1.42 2fq8A46 LYS 16 HD2 -0.06 0.03 0.03 -0.04 1.69 1.64 2fq8A46 LYS 16 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.53 2fq8A46 LYS 16 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2fq8A46 LYS 16 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.88 2fq8A46 GLU 17 H -0.26 0.33 -0.21 -0.55 8.60 7.91 2fq8A46 GLU 17 HA -0.10 0.04 0.40 -0.75 4.29 3.87 2fq8A46 GLU 17 HB2 -0.13 0.09 0.19 -0.04 2.09 2.20 2fq8A46 GLU 17 HB3 -0.12 0.00 0.06 -0.04 1.99 1.89 2fq8A46 GLU 17 HG2 -0.05 -0.00 -0.00 -0.04 2.34 2.24 2fq8A46 GLU 17 HG3 -0.06 -0.01 0.03 -0.04 2.34 2.26 2fq8A46 ALA 18 H -0.28 0.43 -0.07 -0.55 8.40 7.93 2fq8A46 ALA 18 HA -0.09 -0.08 0.32 -0.75 4.34 3.74 2fq8A46 ALA 18 HB3 -0.24 0.04 0.13 -0.04 1.41 1.30 2fq8A46 PHE 19 H -0.76 0.39 -0.33 -0.55 8.34 7.09 2fq8A46 PHE 19 HA -0.01 -0.08 0.14 -0.75 4.62 3.92 2fq8A46 PHE 19 HB2 -0.02 0.21 0.03 -0.04 3.15 3.33 2fq8A46 PHE 19 HB3 -0.01 -0.11 0.07 -0.04 3.06 2.97 2fq8A46 PHE 19 HD2 -0.02 -0.06 0.04 -0.04 7.28 7.20 2fq8A46 PHE 19 HE2 -0.03 -0.10 -0.05 -0.04 7.38 7.16 2fq8A46 PHE 19 HZ -0.04 -0.11 -0.10 -0.04 7.32 7.02