============================================================================= 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 -3.420 12.420 1.988 -99.200 -91.000 TRP6 2 1.020 -3.756 10.657 3.567 -99.200 -91.000 PHE 6 1.000 -5.078 5.562 4.405 -99.200 -91.000 TYR 7 0.840 -6.704 4.012 -3.559 -99.200 -91.000 PHE 18 1.000 -5.715 -9.561 1.025 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A41 ASP 2 H 0.14 0.21 0.14 -0.55 8.40 8.34 2fq8A41 ASP 2 HA -0.00 -0.01 0.24 -0.75 4.63 4.11 2fq8A41 ASP 2 HB2 0.06 0.05 0.08 -0.04 2.71 2.86 2fq8A41 ASP 2 HB3 0.09 0.02 0.01 -0.04 2.70 2.77 2fq8A41 TRP 3 H 0.36 0.20 0.13 -0.55 7.97 8.11 2fq8A41 TRP 3 HA 0.05 0.13 0.39 -0.75 4.62 4.43 2fq8A41 TRP 3 HB2 0.03 0.08 0.10 -0.04 3.23 3.40 2fq8A41 TRP 3 HB3 0.02 0.01 0.17 -0.04 3.23 3.38 2fq8A41 TRP 3 HD1 0.02 -0.03 0.05 -0.04 7.22 7.21 2fq8A41 TRP 3 HE1 0.01 0.04 -0.03 -0.04 10.20 10.18 2fq8A41 TRP 3 HE3 0.04 0.02 -0.01 -0.04 7.59 7.60 2fq8A41 TRP 3 HZ2 -0.13 0.04 -0.02 -0.04 7.44 7.28 2fq8A41 TRP 3 HZ3 -0.11 0.05 -0.01 -0.04 7.13 7.03 2fq8A41 TRP 3 HH2 -0.86 0.05 -0.01 -0.04 7.19 6.34 2fq8A41 LEU 4 H -0.51 0.10 -0.45 -0.55 8.37 6.97 2fq8A41 LEU 4 HA -1.81 0.12 0.52 -0.75 4.35 2.42 2fq8A41 LEU 4 HB2 -0.16 -0.01 0.10 -0.04 1.64 1.53 2fq8A41 LEU 4 HB3 -0.17 0.08 -0.00 -0.04 1.64 1.51 2fq8A41 LEU 4 HG -0.18 0.00 0.01 -0.04 1.64 1.43 2fq8A41 LEU 4 HD13 0.40 0.02 0.00 -0.04 0.93 1.32 2fq8A41 LEU 4 HD23 0.08 0.01 -0.02 -0.04 0.89 0.93 2fq8A41 LYS 5 H -0.21 0.11 -0.09 -0.55 8.42 7.68 2fq8A41 LYS 5 HA -0.13 0.04 0.35 -0.75 4.32 3.83 2fq8A41 LYS 5 HB2 -0.10 -0.01 0.14 -0.04 1.87 1.86 2fq8A41 LYS 5 HB3 -0.08 0.14 0.15 -0.04 1.79 1.95 2fq8A41 LYS 5 HG2 -0.05 0.03 -0.06 -0.04 1.46 1.34 2fq8A41 LYS 5 HG3 -0.07 -0.03 0.03 -0.04 1.46 1.35 2fq8A41 LYS 5 HD2 -0.07 -0.01 0.04 -0.04 1.69 1.61 2fq8A41 LYS 5 HD3 -0.06 0.03 0.01 -0.04 1.68 1.62 2fq8A41 LYS 5 HE2 -0.18 -0.05 0.08 -0.04 2.99 2.81 2fq8A41 LYS 5 HE3 -0.15 0.02 0.03 -0.04 2.99 2.85 2fq8A41 ALA 6 H -0.24 0.17 -1.06 -0.55 8.40 6.72 2fq8A41 ALA 6 HA -0.05 0.02 0.41 -0.75 4.34 3.96 2fq8A41 ALA 6 HB3 -0.02 -0.01 0.15 -0.04 1.41 1.48 2fq8A41 PHE 7 H -0.57 0.38 0.21 -0.55 8.34 7.81 2fq8A41 PHE 7 HA -0.18 0.02 0.47 -0.75 4.62 4.18 2fq8A41 PHE 7 HB2 -1.45 0.02 0.17 -0.04 3.15 1.85 2fq8A41 PHE 7 HB3 -0.67 0.02 0.14 -0.04 3.06 2.51 2fq8A41 PHE 7 HD2 -0.00 0.00 -0.01 -0.04 7.28 7.23 2fq8A41 PHE 7 HE2 0.06 0.01 -0.01 -0.04 7.38 7.41 2fq8A41 PHE 7 HZ 0.06 0.02 -0.00 -0.04 7.32 7.36 2fq8A41 TYR 8 H -0.04 0.59 -0.37 -0.55 8.29 7.92 2fq8A41 TYR 8 HA -0.20 0.04 0.44 -0.75 4.56 4.07 2fq8A41 TYR 8 HB2 -0.15 0.09 0.10 -0.04 3.06 3.06 2fq8A41 TYR 8 HB3 -0.11 0.06 0.05 -0.04 2.98 2.93 2fq8A41 TYR 8 HD2 -0.07 -0.01 -0.07 -0.04 7.15 6.97 2fq8A41 TYR 8 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 2fq8A41 ASP 9 H -0.01 0.46 -0.06 -0.55 8.40 8.25 2fq8A41 ASP 9 HA -0.02 0.04 0.46 -0.75 4.63 4.36 2fq8A41 ASP 9 HB2 -0.03 0.12 0.19 -0.04 2.71 2.95 2fq8A41 ASP 9 HB3 -0.03 -0.01 0.04 -0.04 2.70 2.66 2fq8A41 LYS 10 H -0.13 0.43 -0.23 -0.55 8.42 7.95 2fq8A41 LYS 10 HA -0.08 0.05 0.46 -0.75 4.32 3.99 2fq8A41 LYS 10 HB2 -0.09 0.19 0.20 -0.04 1.87 2.13 2fq8A41 LYS 10 HB3 -0.11 -0.00 -0.00 -0.04 1.79 1.63 2fq8A41 LYS 10 HG2 0.01 -0.02 0.04 -0.04 1.46 1.46 2fq8A41 LYS 10 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 2fq8A41 LYS 10 HD2 0.02 0.08 0.02 -0.04 1.69 1.77 2fq8A41 LYS 10 HD3 0.11 -0.03 -0.03 -0.04 1.68 1.69 2fq8A41 LYS 10 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.98 2fq8A41 LYS 10 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 2fq8A41 VAL 11 H -0.37 0.36 -0.42 -0.55 8.24 7.26 2fq8A41 VAL 11 HA -0.31 0.06 0.57 -0.75 4.13 3.69 2fq8A41 VAL 11 HB -0.80 0.39 0.26 -0.04 2.12 1.93 2fq8A41 VAL 11 HG13 -0.41 0.03 0.02 -0.04 0.97 0.56 2fq8A41 VAL 11 HG23 -0.43 -0.03 0.06 -0.04 0.95 0.51 2fq8A41 ALA 12 H -0.19 0.53 -0.01 -0.55 8.40 8.18 2fq8A41 ALA 12 HA -0.08 0.05 0.45 -0.75 4.34 4.00 2fq8A41 ALA 12 HB3 -0.06 0.02 0.11 -0.04 1.41 1.44 2fq8A41 GLU 13 H -0.12 0.26 -0.53 -0.55 8.60 7.67 2fq8A41 GLU 13 HA -0.09 0.05 0.47 -0.75 4.29 3.97 2fq8A41 GLU 13 HB2 -0.07 0.11 0.14 -0.04 2.09 2.24 2fq8A41 GLU 13 HB3 -0.08 0.06 0.19 -0.04 1.99 2.11 2fq8A41 GLU 13 HG2 -0.07 -0.04 -0.08 -0.04 2.34 2.12 2fq8A41 GLU 13 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.24 2fq8A41 LYS 14 H -0.11 0.39 -0.19 -0.55 8.42 7.95 2fq8A41 LYS 14 HA -0.08 0.04 0.47 -0.75 4.32 4.00 2fq8A41 LYS 14 HB2 -0.07 0.10 0.20 -0.04 1.87 2.05 2fq8A41 LYS 14 HB3 -0.08 0.07 0.16 -0.04 1.79 1.90 2fq8A41 LYS 14 HG2 -0.04 -0.02 -0.04 -0.04 1.46 1.32 2fq8A41 LYS 14 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.43 2fq8A41 LYS 14 HD2 -0.02 0.01 0.03 -0.04 1.69 1.67 2fq8A41 LYS 14 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 2fq8A41 LYS 14 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2fq8A41 LYS 14 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2fq8A41 LEU 15 H -0.11 0.42 -0.18 -0.55 8.37 7.95 2fq8A41 LEU 15 HA -0.06 0.00 0.42 -0.75 4.35 3.96 2fq8A41 LEU 15 HB2 -0.03 0.12 0.18 -0.04 1.64 1.86 2fq8A41 LEU 15 HB3 0.18 0.00 -0.02 -0.04 1.64 1.76 2fq8A41 LEU 15 HG 0.22 -0.03 0.05 -0.04 1.64 1.84 2fq8A41 LEU 15 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.87 2fq8A41 LEU 15 HD23 0.20 -0.02 0.00 -0.04 0.89 1.04 2fq8A41 LYS 16 H -0.25 0.19 -0.61 -0.55 8.42 7.20 2fq8A41 LYS 16 HA -0.56 0.05 0.39 -0.75 4.32 3.45 2fq8A41 LYS 16 HB2 -0.16 -0.01 0.14 -0.04 1.87 1.80 2fq8A41 LYS 16 HB3 -0.16 0.09 0.26 -0.04 1.79 1.93 2fq8A41 LYS 16 HG2 -0.16 0.05 -0.13 -0.04 1.46 1.18 2fq8A41 LYS 16 HG3 -0.10 -0.10 -0.01 -0.04 1.46 1.21 2fq8A41 LYS 16 HD2 -0.13 0.07 -0.04 -0.04 1.69 1.56 2fq8A41 LYS 16 HD3 -0.10 -0.04 -0.20 -0.04 1.68 1.31 2fq8A41 LYS 16 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.87 2fq8A41 LYS 16 HE3 -0.07 -0.03 0.02 -0.04 2.99 2.87 2fq8A41 GLU 17 H -0.19 0.39 -0.09 -0.55 8.60 8.17 2fq8A41 GLU 17 HA -0.12 -0.02 0.33 -0.75 4.29 3.73 2fq8A41 GLU 17 HB2 -0.11 0.07 0.22 -0.04 2.09 2.23 2fq8A41 GLU 17 HB3 -0.07 -0.04 0.00 -0.04 1.99 1.84 2fq8A41 GLU 17 HG2 -0.07 -0.03 0.05 -0.04 2.34 2.25 2fq8A41 GLU 17 HG3 -0.08 0.04 0.08 -0.04 2.34 2.33 2fq8A41 ALA 18 H -0.20 0.39 -0.27 -0.55 8.40 7.78 2fq8A41 ALA 18 HA -0.03 -0.09 0.31 -0.75 4.34 3.77 2fq8A41 ALA 18 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.45 2fq8A41 PHE 19 H -0.75 0.38 -0.08 -0.55 8.34 7.33 2fq8A41 PHE 19 HA -0.01 0.17 0.70 -0.75 4.62 4.73 2fq8A41 PHE 19 HB2 -0.01 -0.05 0.07 -0.04 3.15 3.12 2fq8A41 PHE 19 HB3 -0.01 -0.05 -0.03 -0.04 3.06 2.92 2fq8A41 PHE 19 HD2 -0.02 -0.07 0.05 -0.04 7.28 7.20 2fq8A41 PHE 19 HE2 -0.03 -0.10 0.02 -0.04 7.38 7.23 2fq8A41 PHE 19 HZ -0.03 -0.10 -0.07 -0.04 7.32 7.08