============================================================================= 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 -3.628 12.541 1.762 -99.200 -91.000 TRP6 2 1.020 -3.956 10.896 3.463 -99.200 -91.000 PHE 6 1.000 -5.730 5.419 3.959 -99.200 -91.000 TYR 7 0.840 -6.199 3.287 -3.819 -99.200 -91.000 PHE 18 1.000 -5.145 -9.497 0.683 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fq8A17 ASP 2 H 0.13 0.23 0.14 -0.55 8.40 8.35 2fq8A17 ASP 2 HA 0.00 -0.02 0.23 -0.75 4.63 4.09 2fq8A17 ASP 2 HB2 0.06 0.05 0.07 -0.04 2.71 2.85 2fq8A17 ASP 2 HB3 0.08 0.03 -0.03 -0.04 2.70 2.74 2fq8A17 TRP 3 H 0.36 0.22 0.13 -0.55 7.97 8.13 2fq8A17 TRP 3 HA 0.05 0.13 0.41 -0.75 4.62 4.46 2fq8A17 TRP 3 HB2 0.04 0.08 0.11 -0.04 3.23 3.42 2fq8A17 TRP 3 HB3 0.03 0.01 0.17 -0.04 3.23 3.40 2fq8A17 TRP 3 HD1 0.02 -0.02 0.06 -0.04 7.22 7.24 2fq8A17 TRP 3 HE1 -0.01 0.04 -0.02 -0.04 10.20 10.17 2fq8A17 TRP 3 HE3 0.07 0.02 -0.00 -0.04 7.59 7.64 2fq8A17 TRP 3 HZ2 -0.17 0.04 -0.02 -0.04 7.44 7.25 2fq8A17 TRP 3 HZ3 0.14 0.05 -0.00 -0.04 7.13 7.27 2fq8A17 TRP 3 HH2 -0.35 0.05 -0.00 -0.04 7.19 6.85 2fq8A17 LEU 4 H -0.52 0.12 -0.32 -0.55 8.37 7.10 2fq8A17 LEU 4 HA -1.79 0.12 0.54 -0.75 4.35 2.46 2fq8A17 LEU 4 HB2 -0.16 -0.01 0.11 -0.04 1.64 1.53 2fq8A17 LEU 4 HB3 -0.16 0.08 -0.02 -0.04 1.64 1.50 2fq8A17 LEU 4 HG -0.23 -0.00 0.01 -0.04 1.64 1.38 2fq8A17 LEU 4 HD13 0.35 0.02 0.01 -0.04 0.93 1.27 2fq8A17 LEU 4 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 2fq8A17 LYS 5 H -0.19 0.08 -0.14 -0.55 8.42 7.61 2fq8A17 LYS 5 HA -0.08 0.05 0.33 -0.75 4.32 3.87 2fq8A17 LYS 5 HB2 -0.07 0.14 0.15 -0.04 1.87 2.04 2fq8A17 LYS 5 HB3 -0.07 0.04 0.06 -0.04 1.79 1.78 2fq8A17 LYS 5 HG2 -0.07 -0.09 0.08 -0.04 1.46 1.33 2fq8A17 LYS 5 HG3 -0.05 0.03 0.07 -0.04 1.46 1.46 2fq8A17 LYS 5 HD2 -0.15 0.01 0.07 -0.04 1.69 1.58 2fq8A17 LYS 5 HD3 -0.13 0.00 0.01 -0.04 1.68 1.52 2fq8A17 LYS 5 HE2 -0.07 -0.00 0.02 -0.04 2.99 2.90 2fq8A17 LYS 5 HE3 -0.08 0.02 0.02 -0.04 2.99 2.91 2fq8A17 ALA 6 H -0.24 0.13 -1.12 -0.55 8.40 6.62 2fq8A17 ALA 6 HA -0.06 0.03 0.42 -0.75 4.34 3.98 2fq8A17 ALA 6 HB3 -0.04 -0.02 0.17 -0.04 1.41 1.48 2fq8A17 PHE 7 H -0.57 0.41 0.23 -0.55 8.34 7.86 2fq8A17 PHE 7 HA -0.18 0.02 0.48 -0.75 4.62 4.19 2fq8A17 PHE 7 HB2 -0.96 0.01 0.16 -0.04 3.15 2.31 2fq8A17 PHE 7 HB3 -0.81 0.01 0.19 -0.04 3.06 2.41 2fq8A17 PHE 7 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.11 2fq8A17 PHE 7 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.33 2fq8A17 PHE 7 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 2fq8A17 TYR 8 H -0.01 0.62 -0.44 -0.55 8.29 7.91 2fq8A17 TYR 8 HA -0.09 0.04 0.46 -0.75 4.56 4.22 2fq8A17 TYR 8 HB2 -0.08 0.04 0.02 -0.04 3.06 3.00 2fq8A17 TYR 8 HB3 -0.09 0.12 0.06 -0.04 2.98 3.04 2fq8A17 TYR 8 HD2 -0.03 -0.01 -0.09 -0.04 7.15 6.98 2fq8A17 TYR 8 HE2 -0.00 0.01 -0.01 -0.04 6.85 6.81 2fq8A17 ASP 9 H -0.01 0.42 -0.17 -0.55 8.40 8.10 2fq8A17 ASP 9 HA 0.02 0.06 0.54 -0.75 4.63 4.50 2fq8A17 ASP 9 HB2 -0.01 0.04 0.15 -0.04 2.71 2.85 2fq8A17 ASP 9 HB3 -0.04 0.13 0.21 -0.04 2.70 2.97 2fq8A17 LYS 10 H -0.16 0.45 -0.11 -0.55 8.42 8.05 2fq8A17 LYS 10 HA -0.11 0.05 0.44 -0.75 4.32 3.94 2fq8A17 LYS 10 HB2 -0.10 0.04 0.12 -0.04 1.87 1.89 2fq8A17 LYS 10 HB3 -0.34 0.07 0.15 -0.04 1.79 1.63 2fq8A17 LYS 10 HG2 -0.19 0.01 -0.07 -0.04 1.46 1.17 2fq8A17 LYS 10 HG3 -0.12 -0.03 0.11 -0.04 1.46 1.37 2fq8A17 LYS 10 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 2fq8A17 LYS 10 HD3 -0.02 0.00 0.02 -0.04 1.68 1.64 2fq8A17 LYS 10 HE2 0.08 -0.00 -0.02 -0.04 2.99 3.01 2fq8A17 LYS 10 HE3 0.05 0.00 -0.00 -0.04 2.99 3.00 2fq8A17 VAL 11 H -0.38 0.32 -0.45 -0.55 8.24 7.19 2fq8A17 VAL 11 HA -0.28 0.08 0.59 -0.75 4.13 3.76 2fq8A17 VAL 11 HB -0.30 -0.04 0.04 -0.04 2.12 1.79 2fq8A17 VAL 11 HG13 -1.07 -0.04 0.04 -0.04 0.97 -0.13 2fq8A17 VAL 11 HG23 -0.44 -0.01 0.19 -0.04 0.95 0.65 2fq8A17 ALA 12 H -0.15 0.49 -0.04 -0.55 8.40 8.15 2fq8A17 ALA 12 HA -0.03 0.04 0.43 -0.75 4.34 4.03 2fq8A17 ALA 12 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 2fq8A17 GLU 13 H -0.10 0.35 -0.45 -0.55 8.60 7.85 2fq8A17 GLU 13 HA -0.07 0.09 0.56 -0.75 4.29 4.11 2fq8A17 GLU 13 HB2 -0.08 0.36 0.21 -0.04 2.09 2.55 2fq8A17 GLU 13 HB3 -0.07 -0.02 -0.03 -0.04 1.99 1.83 2fq8A17 GLU 13 HG2 -0.04 -0.03 0.01 -0.04 2.34 2.23 2fq8A17 GLU 13 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.28 2fq8A17 LYS 14 H -0.12 0.37 -0.16 -0.55 8.42 7.95 2fq8A17 LYS 14 HA -0.11 0.06 0.51 -0.75 4.32 4.02 2fq8A17 LYS 14 HB2 -0.11 0.24 0.25 -0.04 1.87 2.20 2fq8A17 LYS 14 HB3 -0.11 0.02 0.11 -0.04 1.79 1.76 2fq8A17 LYS 14 HG2 -0.07 -0.02 0.02 -0.04 1.46 1.35 2fq8A17 LYS 14 HG3 -0.08 -0.02 0.12 -0.04 1.46 1.44 2fq8A17 LYS 14 HD2 -0.05 -0.02 0.04 -0.04 1.69 1.61 2fq8A17 LYS 14 HD3 -0.08 0.05 0.05 -0.04 1.68 1.66 2fq8A17 LYS 14 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 2fq8A17 LYS 14 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.92 2fq8A17 LEU 15 H -0.14 0.43 -0.22 -0.55 8.37 7.90 2fq8A17 LEU 15 HA -0.25 0.05 0.54 -0.75 4.35 3.93 2fq8A17 LEU 15 HB2 -0.02 0.18 0.15 -0.04 1.64 1.90 2fq8A17 LEU 15 HB3 0.29 -0.02 0.00 -0.04 1.64 1.87 2fq8A17 LEU 15 HG 0.05 -0.03 0.01 -0.04 1.64 1.63 2fq8A17 LEU 15 HD13 0.13 -0.01 0.03 -0.04 0.93 1.03 2fq8A17 LEU 15 HD23 -0.07 0.05 -0.10 -0.04 0.89 0.74 2fq8A17 LYS 16 H -0.24 0.12 -0.52 -0.55 8.42 7.23 2fq8A17 LYS 16 HA -0.39 0.02 0.38 -0.75 4.32 3.58 2fq8A17 LYS 16 HB2 -0.05 0.11 0.22 -0.04 1.87 2.11 2fq8A17 LYS 16 HB3 -0.13 -0.01 0.29 -0.04 1.79 1.89 2fq8A17 LYS 16 HG2 -0.07 -0.04 -0.12 -0.04 1.46 1.19 2fq8A17 LYS 16 HG3 -0.06 0.04 -0.07 -0.04 1.46 1.32 2fq8A17 LYS 16 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 2fq8A17 LYS 16 HD3 0.03 -0.02 0.02 -0.04 1.68 1.66 2fq8A17 LYS 16 HE2 -0.04 0.02 0.02 -0.04 2.99 2.95 2fq8A17 LYS 16 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 2fq8A17 GLU 17 H -0.24 0.38 -0.17 -0.55 8.60 8.03 2fq8A17 GLU 17 HA -0.14 0.02 0.36 -0.75 4.29 3.77 2fq8A17 GLU 17 HB2 -0.14 0.02 0.12 -0.04 2.09 2.05 2fq8A17 GLU 17 HB3 -0.10 -0.06 0.03 -0.04 1.99 1.83 2fq8A17 GLU 17 HG2 -0.11 -0.08 0.07 -0.04 2.34 2.18 2fq8A17 GLU 17 HG3 -0.10 0.09 0.09 -0.04 2.34 2.38 2fq8A17 ALA 18 H -0.31 0.26 -0.35 -0.55 8.40 7.46 2fq8A17 ALA 18 HA -0.12 -0.09 0.31 -0.75 4.34 3.69 2fq8A17 ALA 18 HB3 -0.27 0.07 0.18 -0.04 1.41 1.34 2fq8A17 PHE 19 H -1.09 0.37 -0.14 -0.55 8.34 6.93 2fq8A17 PHE 19 HA -0.01 0.11 0.52 -0.75 4.62 4.49 2fq8A17 PHE 19 HB2 -0.01 -0.05 0.07 -0.04 3.15 3.12 2fq8A17 PHE 19 HB3 -0.01 -0.06 0.01 -0.04 3.06 2.96 2fq8A17 PHE 19 HD2 -0.01 -0.07 0.05 -0.04 7.28 7.20 2fq8A17 PHE 19 HE2 -0.02 -0.11 -0.00 -0.04 7.38 7.20 2fq8A17 PHE 19 HZ -0.02 -0.12 -0.20 -0.04 7.32 6.94