============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 4 0.840 2.361 -8.531 2.773 -99.200 -91.000 PHE 21 1.000 -4.118 5.109 5.354 -99.200 -91.000 TYR 22 0.840 2.797 3.211 -0.753 -99.200 -91.000 TYR 23 0.840 6.799 -0.129 5.793 -99.200 -91.000 TRP 25 1.040 12.097 -2.018 2.130 -99.200 -91.000 TRP6 25 1.020 11.752 -3.603 3.899 -99.200 -91.000 PHE 33 1.000 -1.845 2.961 -2.426 -99.200 -91.000 TYR 35 0.840 -5.493 -1.293 -5.438 -99.200 -91.000 PHE 45 1.000 -1.148 -3.240 4.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dtkA8 ALA 1 H -0.06 0.00 0.28 -0.55 8.40 8.08 1dtkA8 ALA 1 HA -0.09 -0.23 0.33 -0.75 4.34 3.59 1dtkA8 ALA 1 HB3 0.03 -0.03 0.07 -0.04 1.41 1.44 1dtkA8 ALA 2 H -0.15 0.14 0.13 -0.55 8.40 7.97 1dtkA8 ALA 2 HA -0.23 0.20 0.69 -0.75 4.34 4.24 1dtkA8 ALA 2 HB3 -0.84 -0.01 -0.01 -0.04 1.41 0.52 1dtkA8 LYS 3 H -0.33 0.16 0.16 -0.55 8.42 7.86 1dtkA8 LYS 3 HA -0.23 0.19 0.71 -0.75 4.32 4.24 1dtkA8 LYS 3 HB2 -0.10 -0.00 0.21 -0.04 1.87 1.94 1dtkA8 LYS 3 HB3 -0.07 0.03 0.04 -0.04 1.79 1.74 1dtkA8 LYS 3 HG2 -0.06 0.02 0.04 -0.04 1.46 1.41 1dtkA8 LYS 3 HG3 -0.12 0.04 0.07 -0.04 1.46 1.41 1dtkA8 LYS 3 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.63 1dtkA8 LYS 3 HD3 -0.05 0.02 0.03 -0.04 1.68 1.64 1dtkA8 LYS 3 HE2 -0.05 0.03 -0.01 -0.04 2.99 2.91 1dtkA8 LYS 3 HE3 -0.09 0.02 -0.00 -0.04 2.99 2.87 1dtkA8 TYR 4 H -0.36 0.12 0.04 -0.55 8.29 7.53 1dtkA8 TYR 4 HA -0.04 0.09 0.21 -0.75 4.56 4.07 1dtkA8 TYR 4 HB2 0.00 -0.06 0.02 -0.04 3.06 2.98 1dtkA8 TYR 4 HB3 -0.01 0.03 0.11 -0.04 2.98 3.07 1dtkA8 TYR 4 HD2 0.05 0.00 -0.20 -0.04 7.15 6.96 1dtkA8 TYR 4 HE2 0.18 0.04 -0.03 -0.04 6.85 6.99 1dtkA8 CYS 5 H -0.36 0.01 -0.88 -0.55 8.50 6.72 1dtkA8 CYS 5 HA 0.23 0.02 0.36 -0.75 4.58 4.43 1dtkA8 CYS 5 HB2 -0.16 -0.07 0.01 -0.04 2.97 2.71 1dtkA8 CYS 5 HB3 -0.02 0.20 0.01 -0.04 2.97 3.11 1dtkA8 LYS 6 H -0.22 0.46 -0.31 -0.55 8.42 7.79 1dtkA8 LYS 6 HA -0.35 -0.01 0.52 -0.75 4.32 3.73 1dtkA8 LYS 6 HB2 -0.46 0.17 0.12 -0.04 1.87 1.66 1dtkA8 LYS 6 HB3 -0.51 -0.06 -0.01 -0.04 1.79 1.17 1dtkA8 LYS 6 HG2 -2.55 -0.03 0.05 -0.04 1.46 -1.10 1dtkA8 LYS 6 HG3 -2.39 -0.01 0.02 -0.04 1.46 -0.96 1dtkA8 LYS 6 HD2 -0.61 -0.04 0.02 -0.04 1.69 1.02 1dtkA8 LYS 6 HD3 -1.04 -0.01 0.02 -0.04 1.68 0.60 1dtkA8 LYS 6 HE2 -0.50 0.12 0.15 -0.04 2.99 2.72 1dtkA8 LYS 6 HE3 -0.37 -0.06 0.04 -0.04 2.99 2.55 1dtkA8 LEU 7 H 0.06 0.45 -0.21 -0.55 8.37 8.12 1dtkA8 LEU 7 HA 0.02 0.00 0.31 -0.75 4.35 3.93 1dtkA8 LEU 7 HB2 0.12 0.04 0.19 -0.04 1.64 1.95 1dtkA8 LEU 7 HB3 0.06 0.01 0.08 -0.04 1.64 1.74 1dtkA8 LEU 7 HG 0.03 -0.04 0.09 -0.04 1.64 1.67 1dtkA8 LEU 7 HD13 0.09 -0.04 0.12 -0.04 0.93 1.07 1dtkA8 LEU 7 HD23 0.01 0.00 0.02 -0.04 0.89 0.89 1dtkA8 PRO 8 HA 0.20 0.08 0.39 -0.51 4.44 4.59 1dtkA8 PRO 8 HB2 0.05 -0.03 0.11 -0.04 2.28 2.36 1dtkA8 PRO 8 HB3 0.09 0.05 0.13 -0.04 2.02 2.24 1dtkA8 PRO 8 HG2 0.02 0.02 -0.12 -0.04 2.03 1.91 1dtkA8 PRO 8 HG3 0.03 0.04 0.04 -0.04 2.03 2.10 1dtkA8 PRO 8 HD2 0.03 0.04 0.16 -0.04 3.68 3.87 1dtkA8 PRO 8 HD3 0.04 0.19 0.21 -0.04 3.65 4.05 1dtkA8 LEU 9 H 0.04 0.10 0.10 -0.55 8.37 8.06 1dtkA8 LEU 9 HA -1.09 0.09 0.36 -0.75 4.35 2.95 1dtkA8 LEU 9 HB2 -0.23 0.02 0.11 -0.04 1.64 1.49 1dtkA8 LEU 9 HB3 -0.12 -0.01 0.20 -0.04 1.64 1.67 1dtkA8 LEU 9 HG -0.19 -0.06 -0.06 -0.04 1.64 1.30 1dtkA8 LEU 9 HD13 -1.07 0.01 -0.16 -0.04 0.93 -0.32 1dtkA8 LEU 9 HD23 -0.05 0.01 0.01 -0.04 0.89 0.82 1dtkA8 ARG 10 H -0.32 0.39 0.22 -0.55 8.46 8.19 1dtkA8 ARG 10 HA -0.00 0.10 0.61 -0.75 4.34 4.30 1dtkA8 ARG 10 HB2 -0.01 0.16 -0.13 -0.04 1.90 1.87 1dtkA8 ARG 10 HB3 0.01 -0.03 0.06 -0.04 1.80 1.80 1dtkA8 ARG 10 HG2 0.04 0.09 -0.45 -0.04 1.67 1.31 1dtkA8 ARG 10 HG3 0.09 -0.16 -0.17 -0.04 1.67 1.40 1dtkA8 ARG 10 HD2 0.02 0.03 -0.13 -0.04 3.22 3.09 1dtkA8 ARG 10 HD3 0.02 0.02 -0.08 -0.04 3.22 3.15 1dtkA8 ILE 11 H 0.05 0.33 -0.07 -0.55 8.25 8.01 1dtkA8 ILE 11 HA 0.47 0.07 0.49 -0.75 4.18 4.46 1dtkA8 ILE 11 HB 0.07 0.04 0.11 -0.04 1.89 2.07 1dtkA8 ILE 11 HG12 0.27 0.18 0.09 -0.04 1.49 1.98 1dtkA8 ILE 11 HG13 0.09 -0.09 -0.05 -0.04 1.21 1.12 1dtkA8 ILE 11 HG23 0.03 0.04 0.01 -0.04 0.93 0.97 1dtkA8 ILE 11 HD13 0.04 -0.01 0.03 -0.04 0.88 0.91 1dtkA8 GLY 12 H 0.10 0.05 -0.27 -0.55 8.43 7.77 1dtkA8 GLY 12 HA2 0.08 0.08 0.28 -0.51 4.01 3.94 1dtkA8 GLY 12 HA3 0.06 -0.04 0.62 -0.51 4.01 4.13 1dtkA8 PRO 13 HA -0.01 0.14 0.41 -0.51 4.44 4.47 1dtkA8 PRO 13 HB2 -0.01 0.05 0.02 -0.04 2.28 2.30 1dtkA8 PRO 13 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 1dtkA8 PRO 13 HG2 -0.02 -0.02 0.12 -0.04 2.03 2.06 1dtkA8 PRO 13 HG3 -0.00 0.10 0.12 -0.04 2.03 2.21 1dtkA8 PRO 13 HD2 0.00 -0.07 0.28 -0.04 3.68 3.85 1dtkA8 PRO 13 HD3 0.02 0.20 0.22 -0.04 3.65 4.05 1dtkA8 CYS 14 H -0.08 -0.10 -0.25 -0.55 8.50 7.53 1dtkA8 CYS 14 HA -0.05 0.13 0.24 -0.75 4.58 4.15 1dtkA8 CYS 14 HB2 -0.14 -0.17 -0.01 -0.04 2.97 2.61 1dtkA8 CYS 14 HB3 -0.11 0.08 -0.03 -0.04 2.97 2.87 1dtkA8 LYS 15 H -0.06 0.12 0.03 -0.55 8.42 7.96 1dtkA8 LYS 15 HA -0.05 0.24 0.71 -0.75 4.32 4.47 1dtkA8 LYS 15 HB2 -0.03 -0.05 0.12 -0.04 1.87 1.87 1dtkA8 LYS 15 HB3 -0.03 -0.00 0.19 -0.04 1.79 1.91 1dtkA8 LYS 15 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 1dtkA8 LYS 15 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.42 1dtkA8 LYS 15 HD2 -0.03 -0.05 -0.29 -0.04 1.69 1.28 1dtkA8 LYS 15 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1dtkA8 LYS 15 HE2 -0.02 0.16 -0.17 -0.04 2.99 2.91 1dtkA8 LYS 15 HE3 -0.02 0.08 -0.14 -0.04 2.99 2.88 1dtkA8 ARG 16 H -0.10 0.21 -0.30 -0.55 8.46 7.72 1dtkA8 ARG 16 HA -0.06 0.16 0.72 -0.75 4.34 4.40 1dtkA8 ARG 16 HB2 -0.13 0.06 0.12 -0.04 1.90 1.91 1dtkA8 ARG 16 HB3 -0.11 0.02 0.05 -0.04 1.80 1.73 1dtkA8 ARG 16 HG2 -0.06 0.03 0.08 -0.04 1.67 1.68 1dtkA8 ARG 16 HG3 -0.07 -0.09 -0.09 -0.04 1.67 1.39 1dtkA8 ARG 16 HD2 -0.06 -0.01 0.00 -0.04 3.22 3.11 1dtkA8 ARG 16 HD3 -0.05 -0.03 -0.00 -0.04 3.22 3.09 1dtkA8 LYS 17 H -0.07 0.15 -0.01 -0.55 8.42 7.95 1dtkA8 LYS 17 HA -0.08 0.13 0.64 -0.75 4.32 4.26 1dtkA8 LYS 17 HB2 -0.04 0.02 -0.27 -0.04 1.87 1.53 1dtkA8 LYS 17 HB3 -0.04 -0.00 0.13 -0.04 1.79 1.83 1dtkA8 LYS 17 HG2 -0.04 0.01 -0.05 -0.04 1.46 1.33 1dtkA8 LYS 17 HG3 -0.03 -0.01 -0.04 -0.04 1.46 1.34 1dtkA8 LYS 17 HD2 -0.03 -0.01 0.05 -0.04 1.69 1.66 1dtkA8 LYS 17 HD3 -0.05 0.01 -0.14 -0.04 1.68 1.46 1dtkA8 LYS 17 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1dtkA8 LYS 17 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.90 1dtkA8 ILE 18 H -0.12 0.72 0.11 -0.55 8.25 8.41 1dtkA8 ILE 18 HA -0.06 0.17 0.85 -0.75 4.18 4.39 1dtkA8 ILE 18 HB -0.05 -0.00 0.01 -0.04 1.89 1.81 1dtkA8 ILE 18 HG12 -0.04 0.01 -0.08 -0.04 1.49 1.33 1dtkA8 ILE 18 HG13 -0.08 -0.12 -0.34 -0.04 1.21 0.64 1dtkA8 ILE 18 HG23 0.00 0.01 -0.14 -0.04 0.93 0.76 1dtkA8 ILE 18 HD13 -0.10 -0.01 -0.37 -0.04 0.88 0.35 1dtkA8 PRO 19 HA -0.19 0.14 0.47 -0.51 4.44 4.36 1dtkA8 PRO 19 HB2 -0.10 0.02 0.06 -0.04 2.28 2.22 1dtkA8 PRO 19 HB3 -0.09 -0.00 0.10 -0.04 2.02 1.99 1dtkA8 PRO 19 HG2 -0.03 0.01 0.16 -0.04 2.03 2.14 1dtkA8 PRO 19 HG3 -0.03 0.02 0.10 -0.04 2.03 2.08 1dtkA8 PRO 19 HD2 -0.04 0.08 0.25 -0.04 3.68 3.92 1dtkA8 PRO 19 HD3 -0.06 0.20 0.14 -0.04 3.65 3.89 1dtkA8 SER 20 H -0.36 0.70 0.49 -0.55 8.46 8.74 1dtkA8 SER 20 HA 0.02 0.14 0.63 -0.75 4.49 4.53 1dtkA8 SER 20 HB2 -0.41 -0.05 -0.09 -0.04 3.95 3.35 1dtkA8 SER 20 HB3 0.05 0.05 0.14 -0.04 3.93 4.13 1dtkA8 PHE 21 H 0.45 0.71 0.31 -0.55 8.34 9.26 1dtkA8 PHE 21 HA 0.47 0.22 0.89 -0.75 4.62 5.45 1dtkA8 PHE 21 HB2 0.29 -0.03 -0.24 -0.04 3.15 3.13 1dtkA8 PHE 21 HB3 0.22 -0.00 -0.19 -0.04 3.06 3.05 1dtkA8 PHE 21 HD2 0.13 0.06 -0.52 -0.04 7.28 6.91 1dtkA8 PHE 21 HE2 0.07 0.11 -0.06 -0.04 7.38 7.45 1dtkA8 PHE 21 HZ 0.06 0.02 -0.04 -0.04 7.32 7.32 1dtkA8 TYR 22 H 0.47 0.74 0.31 -0.55 8.29 9.26 1dtkA8 TYR 22 HA 0.42 0.10 0.52 -0.75 4.56 4.85 1dtkA8 TYR 22 HB2 -0.04 0.19 0.09 -0.04 3.06 3.26 1dtkA8 TYR 22 HB3 -0.44 -0.02 -0.13 -0.04 2.98 2.36 1dtkA8 TYR 22 HD2 -0.17 0.17 -0.25 -0.04 7.15 6.85 1dtkA8 TYR 22 HE2 -0.07 0.01 -0.18 -0.04 6.85 6.56 1dtkA8 TYR 23 H 0.41 0.24 0.04 -0.55 8.29 8.43 1dtkA8 TYR 23 HA -0.15 0.09 0.68 -0.75 4.56 4.43 1dtkA8 TYR 23 HB2 0.13 -0.07 -0.04 -0.04 3.06 3.03 1dtkA8 TYR 23 HB3 0.20 0.17 0.17 -0.04 2.98 3.48 1dtkA8 TYR 23 HD2 0.10 0.02 -0.30 -0.04 7.15 6.93 1dtkA8 TYR 23 HE2 -0.15 0.01 -0.18 -0.04 6.85 6.50 1dtkA8 LYS 24 H -0.62 0.62 0.25 -0.55 8.42 8.12 1dtkA8 LYS 24 HA 0.03 0.14 0.70 -0.75 4.32 4.44 1dtkA8 LYS 24 HB2 -0.49 0.07 0.08 -0.04 1.87 1.49 1dtkA8 LYS 24 HB3 -0.25 0.01 0.20 -0.04 1.79 1.71 1dtkA8 LYS 24 HG2 0.04 -0.21 -0.02 -0.04 1.46 1.23 1dtkA8 LYS 24 HG3 0.20 0.01 0.06 -0.04 1.46 1.68 1dtkA8 LYS 24 HD2 0.12 0.00 0.01 -0.04 1.69 1.78 1dtkA8 LYS 24 HD3 0.09 0.06 0.00 -0.04 1.68 1.80 1dtkA8 LYS 24 HE2 -0.03 -0.08 -0.05 -0.04 2.99 2.79 1dtkA8 LYS 24 HE3 0.03 0.02 -0.07 -0.04 2.99 2.93 1dtkA8 TRP 25 H 0.41 0.69 0.09 -0.55 7.97 8.62 1dtkA8 TRP 25 HA 0.20 0.00 0.33 -0.75 4.62 4.41 1dtkA8 TRP 25 HB2 0.22 0.30 0.15 -0.04 3.23 3.86 1dtkA8 TRP 25 HB3 0.11 0.10 0.12 -0.04 3.23 3.52 1dtkA8 TRP 25 HD1 0.05 -0.01 -0.20 -0.04 7.22 7.02 1dtkA8 TRP 25 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.15 1dtkA8 TRP 25 HE3 -0.00 0.05 -0.33 -0.04 7.59 7.26 1dtkA8 TRP 25 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.38 1dtkA8 TRP 25 HZ3 -0.13 -0.02 -0.04 -0.04 7.13 6.90 1dtkA8 TRP 25 HH2 -0.03 0.00 -0.02 -0.04 7.19 7.10 1dtkA8 LYS 26 H 0.20 0.07 -0.37 -0.55 8.42 7.77 1dtkA8 LYS 26 HA 0.13 0.11 0.40 -0.75 4.32 4.20 1dtkA8 LYS 26 HB2 0.14 -0.01 0.08 -0.04 1.87 2.03 1dtkA8 LYS 26 HB3 0.07 -0.02 -0.01 -0.04 1.79 1.80 1dtkA8 LYS 26 HG2 0.04 0.03 -0.01 -0.04 1.46 1.48 1dtkA8 LYS 26 HG3 0.08 0.02 0.07 -0.04 1.46 1.58 1dtkA8 LYS 26 HD2 0.07 -0.01 0.02 -0.04 1.69 1.73 1dtkA8 LYS 26 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.68 1dtkA8 LYS 26 HE2 0.04 0.01 -0.00 -0.04 2.99 2.99 1dtkA8 LYS 26 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 1dtkA8 ALA 27 H -0.08 0.35 -0.27 -0.55 8.40 7.85 1dtkA8 ALA 27 HA -0.10 0.14 0.73 -0.75 4.34 4.36 1dtkA8 ALA 27 HB3 -0.14 -0.00 0.04 -0.04 1.41 1.27 1dtkA8 LYS 28 H -0.24 0.14 -0.08 -0.55 8.42 7.69 1dtkA8 LYS 28 HA -0.33 -0.03 0.23 -0.75 4.32 3.43 1dtkA8 LYS 28 HB2 -0.26 0.06 -0.45 -0.04 1.87 1.17 1dtkA8 LYS 28 HB3 -0.24 -0.05 0.21 -0.04 1.79 1.68 1dtkA8 LYS 28 HG2 -0.90 0.13 0.06 -0.04 1.46 0.70 1dtkA8 LYS 28 HG3 -0.45 -0.03 -0.02 -0.04 1.46 0.91 1dtkA8 LYS 28 HD2 -0.33 -0.03 0.03 -0.04 1.69 1.32 1dtkA8 LYS 28 HD3 -0.29 -0.02 0.02 -0.04 1.68 1.35 1dtkA8 LYS 28 HE2 -0.73 -0.01 -0.02 -0.04 2.99 2.18 1dtkA8 LYS 28 HE3 -2.54 0.00 -0.01 -0.04 2.99 0.40 1dtkA8 GLN 29 H -0.71 0.30 -0.17 -0.55 8.47 7.35 1dtkA8 GLN 29 HA -0.65 0.12 0.55 -0.75 4.36 3.63 1dtkA8 GLN 29 HB2 -0.25 0.11 -0.41 -0.04 2.15 1.56 1dtkA8 GLN 29 HB3 -0.25 0.04 -0.15 -0.04 2.02 1.62 1dtkA8 GLN 29 HG2 -0.13 -0.10 0.16 -0.04 2.40 2.29 1dtkA8 GLN 29 HG3 -0.13 0.07 0.01 -0.04 2.39 2.31 1dtkA8 GLN 29 HE21 -0.10 0.02 -0.04 -0.04 6.97 6.81 1dtkA8 GLN 29 HE22 -0.06 -0.03 0.00 -0.04 7.69 7.56 1dtkA8 CYS 30 H -0.21 0.15 0.11 -0.55 8.50 8.01 1dtkA8 CYS 30 HA -0.14 0.16 0.60 -0.75 4.58 4.44 1dtkA8 CYS 30 HB2 -0.04 -0.01 0.09 -0.04 2.97 2.97 1dtkA8 CYS 30 HB3 0.03 -0.01 -0.09 -0.04 2.97 2.87 1dtkA8 LEU 31 H -0.13 0.76 0.43 -0.55 8.37 8.89 1dtkA8 LEU 31 HA 0.11 0.13 0.80 -0.75 4.35 4.64 1dtkA8 LEU 31 HB2 -0.15 -0.04 0.04 -0.04 1.64 1.46 1dtkA8 LEU 31 HB3 0.06 0.09 0.10 -0.04 1.64 1.85 1dtkA8 LEU 31 HG -0.25 -0.06 -0.53 -0.04 1.64 0.76 1dtkA8 LEU 31 HD13 -0.08 -0.01 -0.04 -0.04 0.93 0.76 1dtkA8 LEU 31 HD23 -0.05 0.01 -0.05 -0.04 0.89 0.76 1dtkA8 PRO 32 HA -0.31 0.18 0.77 -0.51 4.44 4.56 1dtkA8 PRO 32 HB2 -0.18 0.05 0.04 -0.04 2.28 2.15 1dtkA8 PRO 32 HB3 -0.50 -0.03 0.10 -0.04 2.02 1.56 1dtkA8 PRO 32 HG2 0.06 0.03 0.05 -0.04 2.03 2.13 1dtkA8 PRO 32 HG3 0.07 0.02 0.07 -0.04 2.03 2.15 1dtkA8 PRO 32 HD2 0.12 0.11 0.26 -0.04 3.68 4.13 1dtkA8 PRO 32 HD3 0.26 0.10 0.16 -0.04 3.65 4.13 1dtkA8 PHE 33 H 0.03 0.77 0.43 -0.55 8.34 9.01 1dtkA8 PHE 33 HA -0.01 0.05 0.31 -0.75 4.62 4.22 1dtkA8 PHE 33 HB2 -0.05 -0.05 0.10 -0.04 3.15 3.11 1dtkA8 PHE 33 HB3 0.09 0.13 -0.19 -0.04 3.06 3.05 1dtkA8 PHE 33 HD2 0.05 0.06 -0.32 -0.04 7.28 7.02 1dtkA8 PHE 33 HE2 0.09 0.04 -0.53 -0.04 7.38 6.94 1dtkA8 PHE 33 HZ -0.12 0.05 -0.20 -0.04 7.32 7.01 1dtkA8 ASP 34 H 0.09 0.21 0.10 -0.55 8.40 8.25 1dtkA8 ASP 34 HA -0.25 0.13 0.65 -0.75 4.63 4.41 1dtkA8 ASP 34 HB2 -0.02 -0.01 0.12 -0.04 2.71 2.76 1dtkA8 ASP 34 HB3 -0.08 0.08 -0.02 -0.04 2.70 2.64 1dtkA8 TYR 35 H -0.30 0.77 0.21 -0.55 8.29 8.41 1dtkA8 TYR 35 HA -0.22 0.16 0.85 -0.75 4.56 4.60 1dtkA8 TYR 35 HB2 -0.67 -0.01 -0.04 -0.04 3.06 2.29 1dtkA8 TYR 35 HB3 -0.29 0.11 0.03 -0.04 2.98 2.79 1dtkA8 TYR 35 HD2 0.01 0.08 -0.00 -0.04 7.15 7.19 1dtkA8 TYR 35 HE2 0.00 0.03 -0.13 -0.04 6.85 6.70 1dtkA8 SER 36 H -0.69 0.60 0.25 -0.55 8.46 8.07 1dtkA8 SER 36 HA -0.25 0.13 0.31 -0.75 4.49 3.92 1dtkA8 SER 36 HB2 -0.20 -0.26 -0.15 -0.04 3.95 3.30 1dtkA8 SER 36 HB3 -0.19 0.34 -0.06 -0.04 3.93 3.98 1dtkA8 GLY 37 H -1.93 0.16 -0.07 -0.55 8.43 6.04 1dtkA8 GLY 37 HA2 -0.18 0.05 0.26 -0.51 4.01 3.63 1dtkA8 GLY 37 HA3 -0.21 0.17 0.70 -0.51 4.01 4.16 1dtkA8 CYS 38 H -0.38 -0.06 -0.34 -0.55 8.50 7.18 1dtkA8 CYS 38 HA -0.04 0.23 0.49 -0.75 4.58 4.50 1dtkA8 CYS 38 HB2 -0.10 -0.16 0.12 -0.04 2.97 2.80 1dtkA8 CYS 38 HB3 -0.04 0.02 0.15 -0.04 2.97 3.05 1dtkA8 GLY 39 H -0.01 0.06 0.13 -0.55 8.43 8.07 1dtkA8 GLY 39 HA2 0.04 0.06 0.27 -0.51 4.01 3.86 1dtkA8 GLY 39 HA3 0.04 -0.02 0.40 -0.51 4.01 3.92 1dtkA8 GLY 40 H 0.15 -0.16 -0.00 -0.55 8.43 7.86 1dtkA8 GLY 40 HA2 0.29 0.09 0.14 -0.51 4.01 4.02 1dtkA8 GLY 40 HA3 0.31 0.11 0.34 -0.51 4.01 4.27 1dtkA8 ASN 41 H -0.05 0.27 0.16 -0.55 8.53 8.36 1dtkA8 ASN 41 HA -0.01 0.14 0.25 -0.75 4.76 4.39 1dtkA8 ASN 41 HB2 0.01 -0.15 0.26 -0.04 2.88 2.95 1dtkA8 ASN 41 HB3 0.02 0.19 0.12 -0.04 2.79 3.08 1dtkA8 ASN 41 HD21 0.03 -0.00 -0.06 -0.04 7.03 6.96 1dtkA8 ASN 41 HD22 0.03 0.22 -0.06 -0.04 7.74 7.90 1dtkA8 ALA 42 H -0.06 0.13 0.16 -0.55 8.40 8.09 1dtkA8 ALA 42 HA -0.29 0.21 0.63 -0.75 4.34 4.14 1dtkA8 ALA 42 HB3 -0.39 0.00 0.11 -0.04 1.41 1.09 1dtkA8 ASN 43 H -0.05 0.06 -0.19 -0.55 8.53 7.81 1dtkA8 ASN 43 HA 0.16 0.06 0.43 -0.75 4.76 4.66 1dtkA8 ASN 43 HB2 0.23 0.12 0.12 -0.04 2.88 3.30 1dtkA8 ASN 43 HB3 0.16 0.03 0.17 -0.04 2.79 3.10 1dtkA8 ASN 43 HD21 0.30 0.47 0.16 -0.04 7.03 7.91 1dtkA8 ASN 43 HD22 0.40 0.36 0.28 -0.04 7.74 8.74 1dtkA8 ARG 44 H -0.71 0.59 -0.05 -0.55 8.46 7.74 1dtkA8 ARG 44 HA 0.07 0.28 0.85 -0.75 4.34 4.79 1dtkA8 ARG 44 HB2 -0.16 0.01 -0.48 -0.04 1.90 1.23 1dtkA8 ARG 44 HB3 -0.34 0.02 -0.11 -0.04 1.80 1.33 1dtkA8 ARG 44 HG2 -0.19 -0.03 -0.23 -0.04 1.67 1.18 1dtkA8 ARG 44 HG3 0.09 0.03 -0.03 -0.04 1.67 1.72 1dtkA8 ARG 44 HD2 -0.89 -0.03 -0.10 -0.04 3.22 2.16 1dtkA8 ARG 44 HD3 -0.67 0.01 -0.11 -0.04 3.22 2.41 1dtkA8 PHE 45 H 0.27 0.77 0.36 -0.55 8.34 9.18 1dtkA8 PHE 45 HA 0.08 0.09 0.77 -0.75 4.62 4.81 1dtkA8 PHE 45 HB2 0.21 0.07 -0.03 -0.04 3.15 3.35 1dtkA8 PHE 45 HB3 0.09 -0.18 0.08 -0.04 3.06 3.01 1dtkA8 PHE 45 HD2 0.14 0.05 -0.21 -0.04 7.28 7.22 1dtkA8 PHE 45 HE2 0.15 -0.01 -0.15 -0.04 7.38 7.33 1dtkA8 PHE 45 HZ 0.30 -0.00 -0.09 -0.04 7.32 7.49 1dtkA8 LYS 46 H 0.21 0.08 0.22 -0.55 8.42 8.38 1dtkA8 LYS 46 HA 0.22 0.22 0.78 -0.75 4.32 4.79 1dtkA8 LYS 46 HB2 0.11 -0.06 0.13 -0.04 1.87 2.01 1dtkA8 LYS 46 HB3 0.12 0.05 0.11 -0.04 1.79 2.02 1dtkA8 LYS 46 HG2 0.07 0.11 0.04 -0.04 1.46 1.64 1dtkA8 LYS 46 HG3 0.07 -0.04 0.02 -0.04 1.46 1.46 1dtkA8 LYS 46 HD2 0.05 -0.03 0.03 -0.04 1.69 1.70 1dtkA8 LYS 46 HD3 0.05 0.01 0.03 -0.04 1.68 1.73 1dtkA8 LYS 46 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 1dtkA8 LYS 46 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 1dtkA8 THR 47 H 0.19 -0.02 0.02 -0.55 8.28 7.91 1dtkA8 THR 47 HA -0.17 0.28 0.83 -0.75 4.39 4.57 1dtkA8 THR 47 HB -0.11 -0.05 0.10 -0.04 4.32 4.21 1dtkA8 THR 47 HG23 0.03 0.06 -0.11 -0.04 1.22 1.16 1dtkA8 ILE 48 H -0.78 0.25 0.10 -0.55 8.25 7.27 1dtkA8 ILE 48 HA -0.45 0.13 0.56 -0.75 4.18 3.67 1dtkA8 ILE 48 HB -0.86 0.07 0.05 -0.04 1.89 1.12 1dtkA8 ILE 48 HG12 -0.11 0.07 -0.04 -0.04 1.49 1.37 1dtkA8 ILE 48 HG13 -0.15 -0.07 -0.02 -0.04 1.21 0.93 1dtkA8 ILE 48 HG23 -0.20 -0.00 -0.07 -0.04 0.93 0.61 1dtkA8 ILE 48 HD13 0.05 0.05 -0.17 -0.04 0.88 0.77 1dtkA8 GLU 49 H -0.20 0.08 -0.12 -0.55 8.60 7.82 1dtkA8 GLU 49 HA -0.12 0.16 0.38 -0.75 4.29 3.96 1dtkA8 GLU 49 HB2 -0.06 0.09 0.00 -0.04 2.09 2.08 1dtkA8 GLU 49 HB3 -0.08 0.05 0.04 -0.04 1.99 1.97 1dtkA8 GLU 49 HG2 -0.08 -0.06 0.05 -0.04 2.34 2.21 1dtkA8 GLU 49 HG3 -0.05 -0.02 -0.06 -0.04 2.34 2.17 1dtkA8 GLU 50 H -0.08 -0.00 -0.30 -0.55 8.60 7.66 1dtkA8 GLU 50 HA -0.05 0.13 0.37 -0.75 4.29 3.99 1dtkA8 GLU 50 HB2 0.11 -0.02 0.08 -0.04 2.09 2.23 1dtkA8 GLU 50 HB3 0.23 0.11 -0.04 -0.04 1.99 2.25 1dtkA8 GLU 50 HG2 0.10 0.11 0.03 -0.04 2.34 2.53 1dtkA8 GLU 50 HG3 0.04 -0.05 0.03 -0.04 2.34 2.32 1dtkA8 CYS 51 H -0.34 0.23 -0.37 -0.55 8.50 7.47 1dtkA8 CYS 51 HA -1.69 0.05 0.25 -0.75 4.58 2.44 1dtkA8 CYS 51 HB2 -0.32 0.02 -0.11 -0.04 2.97 2.51 1dtkA8 CYS 51 HB3 -0.19 0.07 0.05 -0.04 2.97 2.85 1dtkA8 ARG 52 H -0.19 0.69 -0.10 -0.55 8.46 8.31 1dtkA8 ARG 52 HA -0.03 -0.05 0.34 -0.75 4.34 3.85 1dtkA8 ARG 52 HB2 -0.08 -0.01 0.08 -0.04 1.90 1.86 1dtkA8 ARG 52 HB3 -0.09 0.01 0.09 -0.04 1.80 1.77 1dtkA8 ARG 52 HG2 -0.04 0.22 -0.13 -0.04 1.67 1.67 1dtkA8 ARG 52 HG3 -0.02 -0.07 0.05 -0.04 1.67 1.59 1dtkA8 ARG 52 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.04 1dtkA8 ARG 52 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.12 1dtkA8 ARG 53 H -0.13 0.57 -0.28 -0.55 8.46 8.07 1dtkA8 ARG 53 HA -0.06 0.03 0.06 -0.75 4.34 3.62 1dtkA8 ARG 53 HB2 -0.06 -0.01 0.05 -0.04 1.90 1.84 1dtkA8 ARG 53 HB3 -0.06 0.01 0.03 -0.04 1.80 1.75 1dtkA8 ARG 53 HG2 -0.02 -0.07 -0.05 -0.04 1.67 1.48 1dtkA8 ARG 53 HG3 -0.02 0.07 -0.05 -0.04 1.67 1.63 1dtkA8 ARG 53 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1dtkA8 ARG 53 HD3 -0.03 -0.04 -0.04 -0.04 3.22 3.06 1dtkA8 THR 54 H -0.18 0.45 -0.28 -0.55 8.28 7.72 1dtkA8 THR 54 HA -0.00 -0.01 0.47 -0.75 4.39 4.10 1dtkA8 THR 54 HB -0.24 0.05 0.11 -0.04 4.32 4.20 1dtkA8 THR 54 HG23 0.27 -0.05 -0.15 -0.04 1.22 1.25 1dtkA8 CYS 55 H -0.16 0.45 -0.14 -0.55 8.50 8.10 1dtkA8 CYS 55 HA -0.17 0.04 0.72 -0.75 4.58 4.41 1dtkA8 CYS 55 HB2 -0.45 -0.06 -0.01 -0.04 2.97 2.40 1dtkA8 CYS 55 HB3 -0.62 -0.00 0.02 -0.04 2.97 2.32 1dtkA8 VAL 56 H -0.07 0.41 0.18 -0.55 8.24 8.21 1dtkA8 VAL 56 HA -0.04 0.02 0.54 -0.75 4.13 3.90 1dtkA8 VAL 56 HB -0.02 0.13 0.10 -0.04 2.12 2.29 1dtkA8 VAL 56 HG13 -0.02 -0.02 0.09 -0.04 0.97 0.98 1dtkA8 VAL 56 HG23 0.08 -0.03 0.05 -0.04 0.95 1.01 1dtkA8 GLY 57 H -0.03 0.01 0.01 -0.55 8.43 7.87 1dtkA8 GLY 57 HA2 -0.03 0.28 0.53 -0.51 4.01 4.28 1dtkA8 GLY 57 HA3 -0.02 -0.00 0.17 -0.51 4.01 3.64