============================================================================= 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 -3.189 12.406 2.266 -99.200 -91.000 TRP6 2 1.020 -3.583 10.601 3.782 -99.200 -91.000 PHE 6 1.000 -5.204 5.123 4.361 -99.200 -91.000 TYR 7 0.840 -6.969 3.910 -3.590 -99.200 -91.000 PHE 18 1.000 -4.477 -9.503 0.523 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A44 ASP 2 H 0.12 0.22 0.14 -0.55 8.40 8.33 2fq8A44 ASP 2 HA -0.01 -0.02 0.23 -0.75 4.63 4.07 2fq8A44 ASP 2 HB2 0.04 0.05 0.07 -0.04 2.71 2.83 2fq8A44 ASP 2 HB3 0.08 0.01 0.03 -0.04 2.70 2.78 2fq8A44 TRP 3 H 0.34 0.21 0.12 -0.55 7.97 8.10 2fq8A44 TRP 3 HA 0.05 0.13 0.40 -0.75 4.62 4.45 2fq8A44 TRP 3 HB2 0.04 0.08 0.10 -0.04 3.23 3.41 2fq8A44 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.39 2fq8A44 TRP 3 HD1 0.01 -0.02 0.06 -0.04 7.22 7.23 2fq8A44 TRP 3 HE1 -0.02 0.04 -0.02 -0.04 10.20 10.17 2fq8A44 TRP 3 HE3 0.09 0.02 -0.02 -0.04 7.59 7.64 2fq8A44 TRP 3 HZ2 -0.13 0.03 -0.02 -0.04 7.44 7.28 2fq8A44 TRP 3 HZ3 0.17 0.05 -0.01 -0.04 7.13 7.30 2fq8A44 TRP 3 HH2 -0.41 0.05 -0.01 -0.04 7.19 6.78 2fq8A44 LEU 4 H -0.63 0.12 -0.32 -0.55 8.37 6.99 2fq8A44 LEU 4 HA -1.97 0.13 0.51 -0.75 4.35 2.27 2fq8A44 LEU 4 HB2 -0.24 -0.01 0.12 -0.04 1.64 1.46 2fq8A44 LEU 4 HB3 -0.28 0.07 -0.00 -0.04 1.64 1.39 2fq8A44 LEU 4 HG -0.21 0.00 0.02 -0.04 1.64 1.42 2fq8A44 LEU 4 HD13 0.34 0.02 0.01 -0.04 0.93 1.26 2fq8A44 LEU 4 HD23 -0.10 0.02 -0.02 -0.04 0.89 0.74 2fq8A44 LYS 5 H -0.26 0.09 -0.13 -0.55 8.42 7.57 2fq8A44 LYS 5 HA -0.14 0.04 0.35 -0.75 4.32 3.81 2fq8A44 LYS 5 HB2 -0.09 0.08 0.16 -0.04 1.87 1.97 2fq8A44 LYS 5 HB3 -0.06 0.04 0.05 -0.04 1.79 1.77 2fq8A44 LYS 5 HG2 -0.07 0.05 0.06 -0.04 1.46 1.46 2fq8A44 LYS 5 HG3 -0.14 0.00 0.07 -0.04 1.46 1.35 2fq8A44 LYS 5 HD2 -0.10 0.03 0.03 -0.04 1.69 1.62 2fq8A44 LYS 5 HD3 -0.10 -0.14 0.10 -0.04 1.68 1.49 2fq8A44 LYS 5 HE2 -0.03 0.00 0.07 -0.04 2.99 2.99 2fq8A44 LYS 5 HE3 -0.04 0.05 0.04 -0.04 2.99 2.99 2fq8A44 ALA 6 H -0.27 0.11 -1.15 -0.55 8.40 6.54 2fq8A44 ALA 6 HA -0.06 0.01 0.40 -0.75 4.34 3.93 2fq8A44 ALA 6 HB3 -0.03 -0.02 0.17 -0.04 1.41 1.49 2fq8A44 PHE 7 H -0.56 0.40 0.19 -0.55 8.34 7.83 2fq8A44 PHE 7 HA -0.13 0.03 0.44 -0.75 4.62 4.21 2fq8A44 PHE 7 HB2 -0.96 0.00 0.16 -0.04 3.15 2.30 2fq8A44 PHE 7 HB3 -0.64 0.01 0.15 -0.04 3.06 2.55 2fq8A44 PHE 7 HD2 0.10 0.00 -0.09 -0.04 7.28 7.25 2fq8A44 PHE 7 HE2 0.08 0.01 -0.00 -0.04 7.38 7.42 2fq8A44 PHE 7 HZ 0.06 0.02 0.00 -0.04 7.32 7.36 2fq8A44 TYR 8 H 0.01 0.50 -0.47 -0.55 8.29 7.79 2fq8A44 TYR 8 HA -0.07 0.07 0.45 -0.75 4.56 4.25 2fq8A44 TYR 8 HB2 -0.10 0.09 0.10 -0.04 3.06 3.10 2fq8A44 TYR 8 HB3 -0.08 -0.02 0.20 -0.04 2.98 3.03 2fq8A44 TYR 8 HD2 -0.00 -0.00 -0.03 -0.04 7.15 7.07 2fq8A44 TYR 8 HE2 0.01 0.01 -0.02 -0.04 6.85 6.80 2fq8A44 ASP 9 H 0.06 0.47 0.11 -0.55 8.40 8.50 2fq8A44 ASP 9 HA -0.07 0.01 0.37 -0.75 4.63 4.19 2fq8A44 ASP 9 HB2 -0.03 0.10 0.15 -0.04 2.71 2.88 2fq8A44 ASP 9 HB3 -0.03 -0.01 0.07 -0.04 2.70 2.69 2fq8A44 LYS 10 H -0.14 0.36 -0.68 -0.55 8.42 7.41 2fq8A44 LYS 10 HA -0.13 -0.01 0.42 -0.75 4.32 3.85 2fq8A44 LYS 10 HB2 -0.26 0.09 0.22 -0.04 1.87 1.88 2fq8A44 LYS 10 HB3 -0.27 -0.06 0.02 -0.04 1.79 1.43 2fq8A44 LYS 10 HG2 -0.07 -0.08 0.05 -0.04 1.46 1.32 2fq8A44 LYS 10 HG3 -0.06 0.14 0.07 -0.04 1.46 1.57 2fq8A44 LYS 10 HD2 0.03 -0.03 -0.11 -0.04 1.69 1.54 2fq8A44 LYS 10 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.59 2fq8A44 LYS 10 HE2 0.03 -0.00 -0.05 -0.04 2.99 2.93 2fq8A44 LYS 10 HE3 0.13 -0.04 -0.05 -0.04 2.99 2.98 2fq8A44 VAL 11 H -0.35 0.55 -0.25 -0.55 8.24 7.65 2fq8A44 VAL 11 HA -0.35 -0.01 0.52 -0.75 4.13 3.53 2fq8A44 VAL 11 HB -0.46 0.30 0.37 -0.04 2.12 2.29 2fq8A44 VAL 11 HG13 -0.38 -0.06 -0.01 -0.04 0.97 0.48 2fq8A44 VAL 11 HG23 -0.18 -0.03 0.08 -0.04 0.95 0.77 2fq8A44 ALA 12 H -0.22 0.44 -0.20 -0.55 8.40 7.87 2fq8A44 ALA 12 HA -0.12 0.04 0.44 -0.75 4.34 3.95 2fq8A44 ALA 12 HB3 -0.11 0.04 0.09 -0.04 1.41 1.39 2fq8A44 GLU 13 H -0.15 0.35 -0.38 -0.55 8.60 7.87 2fq8A44 GLU 13 HA -0.10 0.06 0.50 -0.75 4.29 3.99 2fq8A44 GLU 13 HB2 -0.12 0.16 0.26 -0.04 2.09 2.34 2fq8A44 GLU 13 HB3 -0.09 -0.03 0.02 -0.04 1.99 1.85 2fq8A44 GLU 13 HG2 -0.07 -0.03 -0.00 -0.04 2.34 2.20 2fq8A44 GLU 13 HG3 -0.07 0.02 -0.00 -0.04 2.34 2.25 2fq8A44 LYS 14 H -0.17 0.48 -0.03 -0.55 8.42 8.15 2fq8A44 LYS 14 HA -0.15 0.04 0.48 -0.75 4.32 3.94 2fq8A44 LYS 14 HB2 -0.14 0.04 0.16 -0.04 1.87 1.89 2fq8A44 LYS 14 HB3 -0.17 0.08 0.15 -0.04 1.79 1.81 2fq8A44 LYS 14 HG2 -0.12 -0.04 0.03 -0.04 1.46 1.29 2fq8A44 LYS 14 HG3 -0.09 -0.01 0.06 -0.04 1.46 1.38 2fq8A44 LYS 14 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.58 2fq8A44 LYS 14 HD3 -0.10 0.02 0.02 -0.04 1.68 1.58 2fq8A44 LYS 14 HE2 -0.12 0.01 -0.24 -0.04 2.99 2.60 2fq8A44 LYS 14 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.85 2fq8A44 LEU 15 H -0.24 0.44 -0.25 -0.55 8.37 7.77 2fq8A44 LEU 15 HA -0.42 0.01 0.39 -0.75 4.35 3.59 2fq8A44 LEU 15 HB2 -0.18 0.17 0.22 -0.04 1.64 1.80 2fq8A44 LEU 15 HB3 -0.09 -0.03 -0.02 -0.04 1.64 1.46 2fq8A44 LEU 15 HG -0.05 -0.04 0.05 -0.04 1.64 1.56 2fq8A44 LEU 15 HD13 -0.12 -0.07 0.06 -0.04 0.93 0.75 2fq8A44 LEU 15 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2fq8A44 LYS 16 H -0.37 0.26 -0.55 -0.55 8.42 7.21 2fq8A44 LYS 16 HA -0.47 0.00 0.39 -0.75 4.32 3.49 2fq8A44 LYS 16 HB2 -0.09 0.10 0.18 -0.04 1.87 2.02 2fq8A44 LYS 16 HB3 -0.16 0.13 0.22 -0.04 1.79 1.95 2fq8A44 LYS 16 HG2 -0.04 -0.04 -0.03 -0.04 1.46 1.31 2fq8A44 LYS 16 HG3 -0.01 0.01 -0.10 -0.04 1.46 1.31 2fq8A44 LYS 16 HD2 0.12 -0.00 0.03 -0.04 1.69 1.80 2fq8A44 LYS 16 HD3 0.02 -0.03 0.01 -0.04 1.68 1.63 2fq8A44 LYS 16 HE2 0.06 -0.04 0.00 -0.04 2.99 2.97 2fq8A44 LYS 16 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 2fq8A44 GLU 17 H -0.26 0.38 -0.17 -0.55 8.60 8.00 2fq8A44 GLU 17 HA -0.10 -0.01 0.33 -0.75 4.29 3.76 2fq8A44 GLU 17 HB2 -0.10 -0.04 0.12 -0.04 2.09 2.02 2fq8A44 GLU 17 HB3 -0.16 0.09 0.25 -0.04 1.99 2.12 2fq8A44 GLU 17 HG2 -0.09 -0.02 -0.04 -0.04 2.34 2.15 2fq8A44 GLU 17 HG3 -0.07 0.03 -0.24 -0.04 2.34 2.02 2fq8A44 ALA 18 H -0.26 0.46 -0.06 -0.55 8.40 8.00 2fq8A44 ALA 18 HA -0.07 -0.06 0.32 -0.75 4.34 3.77 2fq8A44 ALA 18 HB3 -0.18 0.04 0.10 -0.04 1.41 1.33 2fq8A44 PHE 19 H -0.64 0.42 -0.34 -0.55 8.34 7.22 2fq8A44 PHE 19 HA -0.01 -0.09 0.15 -0.75 4.62 3.92 2fq8A44 PHE 19 HB2 -0.02 0.26 0.09 -0.04 3.15 3.44 2fq8A44 PHE 19 HB3 -0.02 -0.13 0.09 -0.04 3.06 2.96 2fq8A44 PHE 19 HD2 -0.02 -0.09 0.03 -0.04 7.28 7.16 2fq8A44 PHE 19 HE2 -0.03 -0.11 -0.07 -0.04 7.38 7.13 2fq8A44 PHE 19 HZ -0.04 -0.12 -0.09 -0.04 7.32 7.03