============================================================================= 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. PHE 7 1.000 -1.252 1.778 -1.657 -99.200 -91.000 TRP 24 1.040 -2.791 -6.078 4.228 -99.200 -91.000 TRP6 24 1.020 -1.085 -4.466 3.993 -99.200 -91.000 TYR 25 0.840 1.340 -13.050 -0.343 -99.200 -91.000 PHE 35 1.000 7.014 -13.787 -8.086 -99.200 -91.000 TYR 54 0.840 14.030 -0.993 -8.380 -99.200 -91.000 TYR 62 0.840 -3.721 2.205 12.329 -99.200 -91.000 TYR 63 0.840 -5.868 1.987 6.689 -99.200 -91.000 TYR 70 0.840 -10.531 5.979 6.256 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k8oA9 MET 1 HA -0.00 0.00 0.21 -0.75 4.52 3.97 1k8oA9 MET 1 HB2 -0.00 0.01 0.06 -0.04 2.15 2.17 1k8oA9 MET 1 HB3 -0.00 -0.12 0.07 -0.04 2.03 1.94 1k8oA9 MET 1 HG2 -0.01 -0.01 -0.05 -0.04 2.63 2.52 1k8oA9 MET 1 HG3 -0.00 0.03 -0.20 -0.04 2.56 2.34 1k8oA9 MET 1 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.05 1k8oA9 GLY 2 H 0.00 0.11 0.13 -0.55 8.43 8.14 1k8oA9 GLY 2 HA2 0.01 -0.00 0.27 -0.51 4.01 3.77 1k8oA9 GLY 2 HA3 0.00 0.22 0.94 -0.51 4.01 4.66 1k8oA9 GLN 3 H 0.01 0.07 0.14 -0.55 8.47 8.14 1k8oA9 GLN 3 HA 0.01 0.18 0.84 -0.75 4.36 4.63 1k8oA9 GLN 3 HB2 0.00 -0.04 -0.04 -0.04 2.15 2.02 1k8oA9 GLN 3 HB3 0.00 0.02 -0.07 -0.04 2.02 1.94 1k8oA9 GLN 3 HG2 0.00 -0.00 -0.01 -0.04 2.40 2.35 1k8oA9 GLN 3 HG3 0.00 0.24 -0.18 -0.04 2.39 2.42 1k8oA9 GLN 3 HE21 0.00 0.00 -0.05 -0.04 6.97 6.88 1k8oA9 GLN 3 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 1k8oA9 VAL 4 H 0.02 0.26 0.15 -0.55 8.24 8.11 1k8oA9 VAL 4 HA 0.02 0.14 0.81 -0.75 4.13 4.35 1k8oA9 VAL 4 HB 0.04 -0.01 -0.30 -0.04 2.12 1.80 1k8oA9 VAL 4 HG13 0.02 0.08 -0.44 -0.04 0.97 0.59 1k8oA9 VAL 4 HG23 0.03 -0.01 -0.15 -0.04 0.95 0.78 1k8oA9 VAL 5 H 0.03 0.86 0.42 -0.55 8.24 9.01 1k8oA9 VAL 5 HA 0.03 0.14 0.88 -0.75 4.13 4.44 1k8oA9 VAL 5 HB 0.05 0.02 -0.04 -0.04 2.12 2.11 1k8oA9 VAL 5 HG13 0.02 0.01 -0.09 -0.04 0.97 0.87 1k8oA9 VAL 5 HG23 0.04 -0.05 0.08 -0.04 0.95 0.98 1k8oA9 GLN 6 H 0.05 0.21 0.22 -0.55 8.47 8.40 1k8oA9 GLN 6 HA 0.10 0.19 1.09 -0.75 4.36 4.99 1k8oA9 GLN 6 HB2 0.03 -0.03 0.14 -0.04 2.15 2.25 1k8oA9 GLN 6 HB3 0.05 -0.05 0.06 -0.04 2.02 2.04 1k8oA9 GLN 6 HG2 0.06 0.01 -0.26 -0.04 2.40 2.17 1k8oA9 GLN 6 HG3 0.06 -0.17 -0.14 -0.04 2.39 2.09 1k8oA9 GLN 6 HE21 0.03 0.04 0.04 -0.04 6.97 7.04 1k8oA9 GLN 6 HE22 0.02 0.01 0.02 -0.04 7.69 7.69 1k8oA9 PHE 7 H 0.21 0.28 0.27 -0.55 8.34 8.55 1k8oA9 PHE 7 HA -0.00 0.22 0.85 -0.75 4.62 4.94 1k8oA9 PHE 7 HB2 0.00 0.08 -0.03 -0.04 3.15 3.16 1k8oA9 PHE 7 HB3 0.03 -0.06 0.09 -0.04 3.06 3.08 1k8oA9 PHE 7 HD2 -0.02 -0.02 -0.09 -0.04 7.28 7.12 1k8oA9 PHE 7 HE2 -0.09 -0.02 -0.13 -0.04 7.38 7.10 1k8oA9 PHE 7 HZ -0.10 -0.07 -0.13 -0.04 7.32 6.98 1k8oA9 LYS 8 H -0.66 0.27 0.14 -0.55 8.42 7.61 1k8oA9 LYS 8 HA -0.46 0.12 0.94 -0.75 4.32 4.17 1k8oA9 LYS 8 HB2 -0.22 0.10 -0.24 -0.04 1.87 1.46 1k8oA9 LYS 8 HB3 -0.18 -0.02 -0.36 -0.04 1.79 1.19 1k8oA9 LYS 8 HG2 -0.31 -0.04 -0.06 -0.04 1.46 1.01 1k8oA9 LYS 8 HG3 -0.15 -0.04 -0.15 -0.04 1.46 1.07 1k8oA9 LYS 8 HD2 -0.12 0.00 -0.03 -0.04 1.69 1.50 1k8oA9 LYS 8 HD3 -0.08 0.03 -0.02 -0.04 1.68 1.57 1k8oA9 LYS 8 HE2 -0.08 -0.06 -0.19 -0.04 2.99 2.62 1k8oA9 LYS 8 HE3 -0.05 0.04 -0.10 -0.04 2.99 2.83 1k8oA9 LEU 9 H -0.44 0.25 0.05 -0.55 8.37 7.69 1k8oA9 LEU 9 HA -0.30 -0.03 0.27 -0.75 4.35 3.54 1k8oA9 LEU 9 HB2 -0.34 -0.03 -0.05 -0.04 1.64 1.18 1k8oA9 LEU 9 HB3 -0.21 0.05 -0.43 -0.04 1.64 1.02 1k8oA9 LEU 9 HG -0.13 0.19 -0.42 -0.04 1.64 1.25 1k8oA9 LEU 9 HD13 -0.05 0.06 -0.37 -0.04 0.93 0.52 1k8oA9 LEU 9 HD23 -0.06 0.04 -0.08 -0.04 0.89 0.75 1k8oA9 SER 10 H -0.06 0.07 0.18 -0.55 8.46 8.10 1k8oA9 SER 10 HA -0.07 0.21 0.89 -0.75 4.49 4.77 1k8oA9 SER 10 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.02 1k8oA9 SER 10 HB3 -0.01 0.13 0.08 -0.04 3.93 4.09 1k8oA9 ASP 11 H -0.01 0.20 0.11 -0.55 8.40 8.15 1k8oA9 ASP 11 HA 0.00 0.03 0.32 -0.75 4.63 4.22 1k8oA9 ASP 11 HB2 0.01 -0.07 -0.37 -0.04 2.71 2.25 1k8oA9 ASP 11 HB3 0.00 0.11 0.17 -0.04 2.70 2.94 1k8oA9 ILE 12 H -0.02 0.06 -0.74 -0.55 8.25 7.00 1k8oA9 ILE 12 HA 0.00 0.20 0.85 -0.75 4.18 4.48 1k8oA9 ILE 12 HB -0.00 -0.06 -0.12 -0.04 1.89 1.67 1k8oA9 ILE 12 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.44 1k8oA9 ILE 12 HG13 0.01 0.04 -0.13 -0.04 1.21 1.08 1k8oA9 ILE 12 HG23 0.02 -0.03 -0.09 -0.04 0.93 0.80 1k8oA9 ILE 12 HD13 -0.00 -0.00 -0.28 -0.04 0.88 0.55 1k8oA9 GLY 13 H 0.01 0.19 0.13 -0.55 8.43 8.21 1k8oA9 GLY 13 HA2 -0.00 0.20 0.90 -0.51 4.01 4.59 1k8oA9 GLY 13 HA3 0.00 0.06 0.23 -0.51 4.01 3.79 1k8oA9 GLU 14 H -0.00 0.17 0.07 -0.55 8.60 8.29 1k8oA9 GLU 14 HA 0.01 0.09 0.39 -0.75 4.29 4.03 1k8oA9 GLU 14 HB2 -0.00 -0.05 0.19 -0.04 2.09 2.18 1k8oA9 GLU 14 HB3 -0.00 0.03 0.17 -0.04 1.99 2.14 1k8oA9 GLU 14 HG2 0.01 0.25 0.07 -0.04 2.34 2.63 1k8oA9 GLU 14 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.24 1k8oA9 GLY 15 H 0.01 0.35 0.46 -0.55 8.43 8.70 1k8oA9 GLY 15 HA2 -0.01 0.01 0.35 -0.51 4.01 3.86 1k8oA9 GLY 15 HA3 -0.00 0.08 0.53 -0.51 4.01 4.11 1k8oA9 ILE 16 H 0.01 0.40 0.19 -0.55 8.25 8.30 1k8oA9 ILE 16 HA 0.01 0.19 0.80 -0.75 4.18 4.42 1k8oA9 ILE 16 HB 0.01 -0.11 0.24 -0.04 1.89 2.00 1k8oA9 ILE 16 HG12 0.01 -0.09 0.20 -0.04 1.49 1.57 1k8oA9 ILE 16 HG13 0.02 0.37 -0.08 -0.04 1.21 1.47 1k8oA9 ILE 16 HG23 0.00 -0.01 -0.06 -0.04 0.93 0.82 1k8oA9 ILE 16 HD13 0.01 0.01 0.10 -0.04 0.88 0.96 1k8oA9 ARG 17 H 0.02 0.06 0.18 -0.55 8.46 8.16 1k8oA9 ARG 17 HA 0.03 0.09 0.52 -0.75 4.34 4.22 1k8oA9 ARG 17 HB2 0.02 -0.04 0.18 -0.04 1.90 2.02 1k8oA9 ARG 17 HB3 0.03 0.03 0.03 -0.04 1.80 1.84 1k8oA9 ARG 17 HG2 0.03 0.08 0.08 -0.04 1.67 1.82 1k8oA9 ARG 17 HG3 0.04 -0.05 0.15 -0.04 1.67 1.77 1k8oA9 ARG 17 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 1k8oA9 ARG 17 HD3 0.02 -0.03 0.06 -0.04 3.22 3.23 1k8oA9 GLU 18 H 0.07 0.08 0.17 -0.55 8.60 8.37 1k8oA9 GLU 18 HA 0.06 0.13 0.78 -0.75 4.29 4.51 1k8oA9 GLU 18 HB2 0.16 -0.06 0.01 -0.04 2.09 2.15 1k8oA9 GLU 18 HB3 0.12 0.25 0.04 -0.04 1.99 2.35 1k8oA9 GLU 18 HG2 0.41 -0.05 -0.19 -0.04 2.34 2.47 1k8oA9 GLU 18 HG3 0.14 -0.02 -0.07 -0.04 2.34 2.36 1k8oA9 VAL 19 H 0.02 0.43 0.25 -0.55 8.24 8.39 1k8oA9 VAL 19 HA 0.03 0.18 0.93 -0.75 4.13 4.52 1k8oA9 VAL 19 HB 0.01 -0.00 -0.21 -0.04 2.12 1.88 1k8oA9 VAL 19 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 1k8oA9 VAL 19 HG23 0.01 0.02 -0.09 -0.04 0.95 0.84 1k8oA9 THR 20 H 0.04 0.18 0.16 -0.55 8.28 8.11 1k8oA9 THR 20 HA 0.09 0.18 0.99 -0.75 4.39 4.90 1k8oA9 THR 20 HB 0.06 -0.09 -0.01 -0.04 4.32 4.25 1k8oA9 THR 20 HG23 0.09 -0.04 -0.30 -0.04 1.22 0.93 1k8oA9 VAL 21 H 0.16 0.48 0.13 -0.55 8.24 8.46 1k8oA9 VAL 21 HA -0.05 0.01 0.52 -0.75 4.13 3.85 1k8oA9 VAL 21 HB 0.39 0.05 -0.51 -0.04 2.12 2.01 1k8oA9 VAL 21 HG13 -0.82 -0.01 -0.21 -0.04 0.97 -0.11 1k8oA9 VAL 21 HG23 0.27 -0.01 -0.20 -0.04 0.95 0.97 1k8oA9 LYS 22 H -0.08 0.84 0.59 -0.55 8.42 9.21 1k8oA9 LYS 22 HA 0.03 0.24 0.93 -0.75 4.32 4.76 1k8oA9 LYS 22 HB2 -0.01 -0.08 0.09 -0.04 1.87 1.82 1k8oA9 LYS 22 HB3 -0.03 -0.00 -0.02 -0.04 1.79 1.70 1k8oA9 LYS 22 HG2 -0.00 -0.04 -0.04 -0.04 1.46 1.34 1k8oA9 LYS 22 HG3 0.01 0.01 0.12 -0.04 1.46 1.56 1k8oA9 LYS 22 HD2 0.02 0.08 0.02 -0.04 1.69 1.76 1k8oA9 LYS 22 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.60 1k8oA9 LYS 22 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1k8oA9 LYS 22 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1k8oA9 GLU 23 H -0.14 0.34 0.27 -0.55 8.60 8.53 1k8oA9 GLU 23 HA 0.04 0.18 0.85 -0.75 4.29 4.61 1k8oA9 GLU 23 HB2 -0.02 -0.08 0.02 -0.04 2.09 1.97 1k8oA9 GLU 23 HB3 0.13 0.05 -0.02 -0.04 1.99 2.10 1k8oA9 GLU 23 HG2 0.01 0.21 -0.64 -0.04 2.34 1.88 1k8oA9 GLU 23 HG3 -0.03 -0.04 -0.18 -0.04 2.34 2.05 1k8oA9 TRP 24 H 0.13 0.25 0.09 -0.55 7.97 7.89 1k8oA9 TRP 24 HA 0.04 0.26 1.05 -0.75 4.62 5.21 1k8oA9 TRP 24 HB2 -0.03 -0.06 0.11 -0.04 3.23 3.21 1k8oA9 TRP 24 HB3 -0.03 0.08 0.07 -0.04 3.23 3.31 1k8oA9 TRP 24 HD1 0.02 -0.08 -0.25 -0.04 7.22 6.86 1k8oA9 TRP 24 HE1 0.08 -0.01 -0.51 -0.04 10.20 9.72 1k8oA9 TRP 24 HE3 0.03 0.00 0.11 -0.04 7.59 7.70 1k8oA9 TRP 24 HZ2 0.15 -0.10 -0.11 -0.04 7.44 7.34 1k8oA9 TRP 24 HZ3 0.05 -0.06 -0.20 -0.04 7.13 6.88 1k8oA9 TRP 24 HH2 0.11 -0.09 -0.11 -0.04 7.19 7.06 1k8oA9 TYR 25 H 0.31 0.52 0.09 -0.55 8.29 8.66 1k8oA9 TYR 25 HA 0.12 0.16 0.90 -0.75 4.56 4.99 1k8oA9 TYR 25 HB2 0.01 0.01 -0.04 -0.04 3.06 3.00 1k8oA9 TYR 25 HB3 0.05 -0.02 0.23 -0.04 2.98 3.20 1k8oA9 TYR 25 HD2 0.02 -0.04 -0.14 -0.04 7.15 6.96 1k8oA9 TYR 25 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.78 1k8oA9 VAL 26 H 0.37 0.17 -0.06 -0.55 8.24 8.18 1k8oA9 VAL 26 HA 0.15 0.12 0.56 -0.75 4.13 4.20 1k8oA9 VAL 26 HB 0.17 0.01 -0.01 -0.04 2.12 2.24 1k8oA9 VAL 26 HG13 0.17 0.04 -0.26 -0.04 0.97 0.88 1k8oA9 VAL 26 HG23 0.46 -0.05 -0.12 -0.04 0.95 1.20 1k8oA9 LYS 27 H 0.07 0.21 0.10 -0.55 8.42 8.25 1k8oA9 LYS 27 HA -0.08 0.17 0.80 -0.75 4.32 4.45 1k8oA9 LYS 27 HB2 0.00 -0.03 -0.11 -0.04 1.87 1.69 1k8oA9 LYS 27 HB3 -0.02 0.16 -0.06 -0.04 1.79 1.83 1k8oA9 LYS 27 HG2 -0.05 0.03 0.00 -0.04 1.46 1.39 1k8oA9 LYS 27 HG3 -0.11 -0.07 0.12 -0.04 1.46 1.36 1k8oA9 LYS 27 HD2 -0.09 0.20 -0.10 -0.04 1.69 1.66 1k8oA9 LYS 27 HD3 -0.03 -0.02 -0.18 -0.04 1.68 1.41 1k8oA9 LYS 27 HE2 -0.08 -0.00 -0.01 -0.04 2.99 2.85 1k8oA9 LYS 27 HE3 -0.15 -0.02 -0.00 -0.04 2.99 2.78 1k8oA9 GLU 28 H -0.07 0.13 0.09 -0.55 8.60 8.20 1k8oA9 GLU 28 HA 0.00 -0.07 -0.00 -0.75 4.29 3.46 1k8oA9 GLU 28 HB2 -0.03 0.04 0.07 -0.04 2.09 2.13 1k8oA9 GLU 28 HB3 -0.01 0.23 0.11 -0.04 1.99 2.28 1k8oA9 GLU 28 HG2 -0.08 -0.13 0.12 -0.04 2.34 2.22 1k8oA9 GLU 28 HG3 -0.08 0.02 0.15 -0.04 2.34 2.38 1k8oA9 GLY 29 H 0.02 -0.06 0.15 -0.55 8.43 8.00 1k8oA9 GLY 29 HA2 0.02 -0.07 0.50 -0.51 4.01 3.94 1k8oA9 GLY 29 HA3 0.01 0.01 0.53 -0.51 4.01 4.05 1k8oA9 ASP 30 H 0.03 0.29 -0.38 -0.55 8.40 7.79 1k8oA9 ASP 30 HA 0.03 0.10 0.79 -0.75 4.63 4.79 1k8oA9 ASP 30 HB2 0.03 0.03 -0.09 -0.04 2.71 2.64 1k8oA9 ASP 30 HB3 0.06 -0.07 0.02 -0.04 2.70 2.66 1k8oA9 THR 31 H 0.04 0.12 0.23 -0.55 8.28 8.13 1k8oA9 THR 31 HA 0.05 0.12 1.15 -0.75 4.39 4.96 1k8oA9 THR 31 HB 0.04 -0.05 0.08 -0.04 4.32 4.35 1k8oA9 THR 31 HG23 0.04 -0.00 -0.06 -0.04 1.22 1.16 1k8oA9 VAL 32 H 0.06 0.98 0.51 -0.55 8.24 9.24 1k8oA9 VAL 32 HA 0.07 0.22 0.92 -0.75 4.13 4.59 1k8oA9 VAL 32 HB 0.05 0.05 0.04 -0.04 2.12 2.22 1k8oA9 VAL 32 HG13 0.07 0.02 -0.09 -0.04 0.97 0.93 1k8oA9 VAL 32 HG23 0.06 -0.06 -0.03 -0.04 0.95 0.89 1k8oA9 SER 33 H 0.05 0.42 0.33 -0.55 8.46 8.71 1k8oA9 SER 33 HA 0.06 0.18 0.76 -0.75 4.49 4.74 1k8oA9 SER 33 HB2 0.06 0.13 -0.11 -0.04 3.95 4.00 1k8oA9 SER 33 HB3 0.08 -0.25 0.03 -0.04 3.93 3.76 1k8oA9 GLN 34 H 0.05 0.21 0.00 -0.55 8.47 8.18 1k8oA9 GLN 34 HA -0.01 -0.09 0.29 -0.75 4.36 3.80 1k8oA9 GLN 34 HB2 0.03 0.01 0.03 -0.04 2.15 2.18 1k8oA9 GLN 34 HB3 0.00 0.06 -0.02 -0.04 2.02 2.02 1k8oA9 GLN 34 HG2 -0.10 -0.10 -0.51 -0.04 2.40 1.64 1k8oA9 GLN 34 HG3 -0.05 -0.01 -0.11 -0.04 2.39 2.18 1k8oA9 GLN 34 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.82 1k8oA9 GLN 34 HE22 -0.09 0.04 -0.02 -0.04 7.69 7.57 1k8oA9 PHE 35 H 0.15 -0.04 -0.48 -0.55 8.34 7.42 1k8oA9 PHE 35 HA -0.07 0.20 0.77 -0.75 4.62 4.77 1k8oA9 PHE 35 HB2 -0.04 -0.05 -0.01 -0.04 3.15 3.00 1k8oA9 PHE 35 HB3 -0.05 0.05 -0.08 -0.04 3.06 2.93 1k8oA9 PHE 35 HD2 -0.06 -0.01 -0.05 -0.04 7.28 7.11 1k8oA9 PHE 35 HE2 -0.05 0.01 -0.00 -0.04 7.38 7.29 1k8oA9 PHE 35 HZ -0.05 0.01 0.00 -0.04 7.32 7.24 1k8oA9 ASP 36 H 0.07 -0.07 -0.24 -0.55 8.40 7.61 1k8oA9 ASP 36 HA -0.06 0.15 0.82 -0.75 4.63 4.80 1k8oA9 ASP 36 HB2 0.08 -0.15 0.17 -0.04 2.71 2.77 1k8oA9 ASP 36 HB3 0.07 -0.05 0.28 -0.04 2.70 2.96 1k8oA9 SER 37 H -0.17 0.18 0.08 -0.55 8.46 8.01 1k8oA9 SER 37 HA -0.09 -0.02 0.40 -0.75 4.49 4.02 1k8oA9 SER 37 HB2 -0.15 0.06 -0.15 -0.04 3.95 3.68 1k8oA9 SER 37 HB3 -0.17 -0.06 -0.06 -0.04 3.93 3.59 1k8oA9 ILE 38 H -0.14 0.37 0.11 -0.55 8.25 8.04 1k8oA9 ILE 38 HA 0.09 0.16 0.57 -0.75 4.18 4.24 1k8oA9 ILE 38 HB -0.22 -0.08 0.14 -0.04 1.89 1.69 1k8oA9 ILE 38 HG12 0.04 0.05 -0.17 -0.04 1.49 1.37 1k8oA9 ILE 38 HG13 -0.06 0.06 -0.12 -0.04 1.21 1.05 1k8oA9 ILE 38 HG23 0.18 -0.01 -0.17 -0.04 0.93 0.89 1k8oA9 ILE 38 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.73 1k8oA9 CYS 39 H -0.44 0.20 0.18 -0.55 8.50 7.89 1k8oA9 CYS 39 HA -1.09 0.32 0.99 -0.75 4.58 4.04 1k8oA9 CYS 39 HB2 -0.84 -0.00 -0.11 -0.04 2.97 1.97 1k8oA9 CYS 39 HB3 -2.49 0.08 -0.09 -0.04 2.97 0.43 1k8oA9 GLU 40 H -0.56 0.47 0.26 -0.55 8.60 8.23 1k8oA9 GLU 40 HA -0.22 0.04 1.00 -0.75 4.29 4.36 1k8oA9 GLU 40 HB2 -0.14 -0.09 0.17 -0.04 2.09 2.00 1k8oA9 GLU 40 HB3 -0.13 0.17 0.19 -0.04 1.99 2.18 1k8oA9 GLU 40 HG2 -0.19 -0.09 -0.23 -0.04 2.34 1.79 1k8oA9 GLU 40 HG3 -0.19 0.08 -0.33 -0.04 2.34 1.86 1k8oA9 VAL 41 H -0.10 0.24 0.15 -0.55 8.24 7.98 1k8oA9 VAL 41 HA -0.06 0.11 1.14 -0.75 4.13 4.57 1k8oA9 VAL 41 HB -0.01 0.15 -0.06 -0.04 2.12 2.16 1k8oA9 VAL 41 HG13 -0.04 -0.04 -0.45 -0.04 0.97 0.40 1k8oA9 VAL 41 HG23 -0.00 -0.02 -0.11 -0.04 0.95 0.77 1k8oA9 GLN 42 H -0.01 0.37 0.22 -0.55 8.47 8.51 1k8oA9 GLN 42 HA -0.02 0.02 1.07 -0.75 4.36 4.68 1k8oA9 GLN 42 HB2 -0.01 0.02 0.06 -0.04 2.15 2.18 1k8oA9 GLN 42 HB3 -0.01 0.07 -0.03 -0.04 2.02 2.01 1k8oA9 GLN 42 HG2 -0.03 -0.03 -0.06 -0.04 2.40 2.24 1k8oA9 GLN 42 HG3 -0.03 -0.08 -0.44 -0.04 2.39 1.80 1k8oA9 GLN 42 HE21 -0.03 -0.01 -0.11 -0.04 6.97 6.77 1k8oA9 GLN 42 HE22 -0.01 0.01 -0.08 -0.04 7.69 7.57 1k8oA9 SER 43 H -0.00 0.54 0.26 -0.55 8.46 8.71 1k8oA9 SER 43 HA 0.01 0.20 0.97 -0.75 4.49 4.91 1k8oA9 SER 43 HB2 0.01 0.04 -0.07 -0.04 3.95 3.88 1k8oA9 SER 43 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 1k8oA9 ASP 44 H 0.01 0.17 0.14 -0.55 8.40 8.17 1k8oA9 ASP 44 HA 0.00 0.09 0.29 -0.75 4.63 4.26 1k8oA9 ASP 44 HB2 0.01 -0.03 0.16 -0.04 2.71 2.80 1k8oA9 ASP 44 HB3 0.01 0.03 -0.04 -0.04 2.70 2.66 1k8oA9 LYS 45 H 0.00 -0.10 -0.63 -0.55 8.42 7.13 1k8oA9 LYS 45 HA 0.00 0.15 0.68 -0.75 4.32 4.40 1k8oA9 LYS 45 HB2 0.00 0.04 0.01 -0.04 1.87 1.88 1k8oA9 LYS 45 HB3 0.00 0.01 0.04 -0.04 1.79 1.81 1k8oA9 LYS 45 HG2 0.00 -0.06 0.02 -0.04 1.46 1.39 1k8oA9 LYS 45 HG3 0.00 -0.08 0.08 -0.04 1.46 1.42 1k8oA9 LYS 45 HD2 0.00 0.01 0.02 -0.04 1.69 1.68 1k8oA9 LYS 45 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1k8oA9 LYS 45 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1k8oA9 LYS 45 HE3 0.00 -0.02 0.02 -0.04 2.99 2.94 1k8oA9 ALA 46 H -0.00 0.03 0.08 -0.55 8.40 7.97 1k8oA9 ALA 46 HA -0.01 0.23 0.93 -0.75 4.34 4.74 1k8oA9 ALA 46 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.36 1k8oA9 SER 47 H -0.01 0.16 0.18 -0.55 8.46 8.24 1k8oA9 SER 47 HA -0.02 0.03 0.98 -0.75 4.49 4.73 1k8oA9 SER 47 HB2 -0.03 -0.00 -0.03 -0.04 3.95 3.85 1k8oA9 SER 47 HB3 -0.02 0.02 0.07 -0.04 3.93 3.96 1k8oA9 VAL 48 H -0.03 0.65 0.48 -0.55 8.24 8.79 1k8oA9 VAL 48 HA -0.03 0.14 0.99 -0.75 4.13 4.47 1k8oA9 VAL 48 HB -0.02 -0.08 0.09 -0.04 2.12 2.07 1k8oA9 VAL 48 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1k8oA9 VAL 48 HG23 -0.00 -0.01 -0.38 -0.04 0.95 0.52 1k8oA9 THR 49 H -0.07 0.25 0.14 -0.55 8.28 8.06 1k8oA9 THR 49 HA -0.14 0.07 0.95 -0.75 4.39 4.51 1k8oA9 THR 49 HB -0.12 0.02 -0.07 -0.04 4.32 4.11 1k8oA9 THR 49 HG23 -0.08 0.06 -0.23 -0.04 1.22 0.92 1k8oA9 ILE 50 H -0.25 0.41 0.24 -0.55 8.25 8.11 1k8oA9 ILE 50 HA -0.21 0.11 0.90 -0.75 4.18 4.23 1k8oA9 ILE 50 HB -0.53 -0.02 0.35 -0.04 1.89 1.64 1k8oA9 ILE 50 HG12 -0.35 -0.04 -0.02 -0.04 1.49 1.04 1k8oA9 ILE 50 HG13 -1.41 -0.07 -0.03 -0.04 1.21 -0.33 1k8oA9 ILE 50 HG23 -0.54 0.03 -0.03 -0.04 0.93 0.35 1k8oA9 ILE 50 HD13 -0.11 0.02 -0.11 -0.04 0.88 0.64 1k8oA9 THR 51 H -0.14 0.19 0.14 -0.55 8.28 7.92 1k8oA9 THR 51 HA -0.13 0.11 0.58 -0.75 4.39 4.20 1k8oA9 THR 51 HB -0.08 0.01 -0.01 -0.04 4.32 4.20 1k8oA9 THR 51 HG23 -0.12 0.00 0.07 -0.04 1.22 1.13 1k8oA9 SER 52 H -0.06 0.11 0.11 -0.55 8.46 8.06 1k8oA9 SER 52 HA -0.01 0.23 0.87 -0.75 4.49 4.82 1k8oA9 SER 52 HB2 -0.01 0.19 -0.03 -0.04 3.95 4.06 1k8oA9 SER 52 HB3 0.04 0.16 -0.15 -0.04 3.93 3.94 1k8oA9 ARG 53 H -0.04 0.01 0.12 -0.55 8.46 8.00 1k8oA9 ARG 53 HA -0.08 0.03 0.34 -0.75 4.34 3.87 1k8oA9 ARG 53 HB2 -0.04 0.03 0.15 -0.04 1.90 2.00 1k8oA9 ARG 53 HB3 -0.05 -0.00 0.07 -0.04 1.80 1.77 1k8oA9 ARG 53 HG2 0.04 0.33 -0.84 -0.04 1.67 1.16 1k8oA9 ARG 53 HG3 0.02 -0.01 -0.18 -0.04 1.67 1.45 1k8oA9 ARG 53 HD2 -0.04 -0.26 -0.58 -0.04 3.22 2.30 1k8oA9 ARG 53 HD3 -0.02 0.07 -0.32 -0.04 3.22 2.91 1k8oA9 TYR 54 H 0.06 0.09 -0.99 -0.55 8.29 6.89 1k8oA9 TYR 54 HA 0.01 0.01 0.34 -0.75 4.56 4.16 1k8oA9 TYR 54 HB2 0.00 0.14 -0.35 -0.04 3.06 2.81 1k8oA9 TYR 54 HB3 0.01 -0.02 -0.06 -0.04 2.98 2.87 1k8oA9 TYR 54 HD2 0.01 -0.08 0.05 -0.04 7.15 7.09 1k8oA9 TYR 54 HE2 0.01 -0.02 0.04 -0.04 6.85 6.83 1k8oA9 ASP 55 H 0.30 0.16 0.13 -0.55 8.40 8.44 1k8oA9 ASP 55 HA 0.09 0.29 0.85 -0.75 4.63 5.11 1k8oA9 ASP 55 HB2 0.08 -0.00 0.17 -0.04 2.71 2.92 1k8oA9 ASP 55 HB3 0.07 0.16 0.19 -0.04 2.70 3.08 1k8oA9 GLY 56 H 0.06 0.23 0.22 -0.55 8.43 8.40 1k8oA9 GLY 56 HA2 0.03 0.32 1.06 -0.51 4.01 4.91 1k8oA9 GLY 56 HA3 0.04 -0.00 0.24 -0.51 4.01 3.78 1k8oA9 VAL 57 H 0.03 0.31 0.35 -0.55 8.24 8.38 1k8oA9 VAL 57 HA 0.04 0.17 0.93 -0.75 4.13 4.52 1k8oA9 VAL 57 HB 0.03 -0.06 0.19 -0.04 2.12 2.24 1k8oA9 VAL 57 HG13 0.03 0.02 -0.27 -0.04 0.97 0.71 1k8oA9 VAL 57 HG23 0.02 0.02 -0.06 -0.04 0.95 0.89 1k8oA9 ILE 58 H 0.05 0.91 0.39 -0.55 8.25 9.05 1k8oA9 ILE 58 HA 0.07 0.25 1.04 -0.75 4.18 4.78 1k8oA9 ILE 58 HB 0.08 0.18 0.16 -0.04 1.89 2.27 1k8oA9 ILE 58 HG12 0.10 -0.06 -0.17 -0.04 1.49 1.31 1k8oA9 ILE 58 HG13 0.08 -0.02 -0.08 -0.04 1.21 1.14 1k8oA9 ILE 58 HG23 0.12 -0.02 -0.15 -0.04 0.93 0.83 1k8oA9 ILE 58 HD13 0.13 -0.01 -0.17 -0.04 0.88 0.78 1k8oA9 LYS 59 H 0.05 0.47 0.34 -0.55 8.42 8.72 1k8oA9 LYS 59 HA 0.03 0.14 0.97 -0.75 4.32 4.71 1k8oA9 LYS 59 HB2 0.03 0.05 0.00 -0.04 1.87 1.90 1k8oA9 LYS 59 HB3 0.04 0.03 0.12 -0.04 1.79 1.93 1k8oA9 LYS 59 HG2 0.03 -0.00 -0.15 -0.04 1.46 1.29 1k8oA9 LYS 59 HG3 0.02 -0.01 0.10 -0.04 1.46 1.53 1k8oA9 LYS 59 HD2 0.02 0.02 -0.01 -0.04 1.69 1.67 1k8oA9 LYS 59 HD3 0.02 0.00 -0.04 -0.04 1.68 1.62 1k8oA9 LYS 59 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 1k8oA9 LYS 59 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 1k8oA9 LYS 60 H 0.06 0.17 0.20 -0.55 8.42 8.30 1k8oA9 LYS 60 HA 0.02 0.11 0.76 -0.75 4.32 4.45 1k8oA9 LYS 60 HB2 0.05 0.07 0.05 -0.04 1.87 2.00 1k8oA9 LYS 60 HB3 0.04 0.04 -0.28 -0.04 1.79 1.55 1k8oA9 LYS 60 HG2 0.09 0.04 -0.27 -0.04 1.46 1.28 1k8oA9 LYS 60 HG3 0.07 0.06 -0.10 -0.04 1.46 1.44 1k8oA9 LYS 60 HD2 0.07 -0.16 0.25 -0.04 1.69 1.82 1k8oA9 LYS 60 HD3 0.07 0.04 -0.05 -0.04 1.68 1.70 1k8oA9 LYS 60 HE2 0.04 -0.12 -0.21 -0.04 2.99 2.66 1k8oA9 LYS 60 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1k8oA9 LEU 61 H -0.02 0.24 0.16 -0.55 8.37 8.21 1k8oA9 LEU 61 HA 0.07 0.16 0.93 -0.75 4.35 4.76 1k8oA9 LEU 61 HB2 -0.20 -0.09 0.01 -0.04 1.64 1.32 1k8oA9 LEU 61 HB3 -0.46 0.12 -0.09 -0.04 1.64 1.17 1k8oA9 LEU 61 HG -0.00 -0.07 -0.49 -0.04 1.64 1.04 1k8oA9 LEU 61 HD13 -0.49 -0.03 -0.23 -0.04 0.93 0.13 1k8oA9 LEU 61 HD23 0.24 0.03 -0.02 -0.04 0.89 1.10 1k8oA9 TYR 62 H 0.21 0.11 0.17 -0.55 8.29 8.24 1k8oA9 TYR 62 HA -0.11 0.22 0.98 -0.75 4.56 4.89 1k8oA9 TYR 62 HB2 0.02 0.05 -0.00 -0.04 3.06 3.09 1k8oA9 TYR 62 HB3 -0.05 -0.01 0.08 -0.04 2.98 2.96 1k8oA9 TYR 62 HD2 -0.34 -0.01 -0.10 -0.04 7.15 6.65 1k8oA9 TYR 62 HE2 -0.12 -0.01 -0.01 -0.04 6.85 6.68 1k8oA9 TYR 63 H 0.49 0.01 0.15 -0.55 8.29 8.39 1k8oA9 TYR 63 HA 0.09 0.11 0.68 -0.75 4.56 4.69 1k8oA9 TYR 63 HB2 0.39 -0.05 0.04 -0.04 3.06 3.39 1k8oA9 TYR 63 HB3 0.24 0.11 -0.07 -0.04 2.98 3.22 1k8oA9 TYR 63 HD2 0.10 -0.04 -0.21 -0.04 7.15 6.95 1k8oA9 TYR 63 HE2 -0.23 0.19 0.11 -0.04 6.85 6.88 1k8oA9 ASN 64 H 0.16 0.08 0.22 -0.55 8.53 8.44 1k8oA9 ASN 64 HA -0.41 0.27 0.85 -0.75 4.76 4.73 1k8oA9 ASN 64 HB2 -0.03 -0.11 0.10 -0.04 2.88 2.80 1k8oA9 ASN 64 HB3 -0.10 -0.07 0.19 -0.04 2.79 2.76 1k8oA9 ASN 64 HD21 -0.28 -0.03 -0.00 -0.04 7.03 6.68 1k8oA9 ASN 64 HD22 -0.29 0.06 -0.10 -0.04 7.74 7.36 1k8oA9 LEU 65 H 0.24 0.18 0.12 -0.55 8.37 8.36 1k8oA9 LEU 65 HA 0.29 0.15 0.19 -0.75 4.35 4.23 1k8oA9 LEU 65 HB2 0.13 -0.08 0.08 -0.04 1.64 1.74 1k8oA9 LEU 65 HB3 0.12 0.10 0.02 -0.04 1.64 1.84 1k8oA9 LEU 65 HG 0.42 -0.11 -0.20 -0.04 1.64 1.71 1k8oA9 LEU 65 HD13 0.13 -0.00 0.05 -0.04 0.93 1.07 1k8oA9 LEU 65 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.84 1k8oA9 ASP 66 H 0.11 -0.16 -0.47 -0.55 8.40 7.33 1k8oA9 ASP 66 HA 0.07 0.27 0.89 -0.75 4.63 5.11 1k8oA9 ASP 66 HB2 0.04 -0.06 0.00 -0.04 2.71 2.65 1k8oA9 ASP 66 HB3 0.03 -0.01 -0.07 -0.04 2.70 2.61 1k8oA9 ASP 67 H 0.12 -0.12 -0.03 -0.55 8.40 7.81 1k8oA9 ASP 67 HA 0.08 0.12 0.61 -0.75 4.63 4.70 1k8oA9 ASP 67 HB2 0.06 -0.23 0.25 -0.04 2.71 2.74 1k8oA9 ASP 67 HB3 0.18 0.04 0.00 -0.04 2.70 2.88 1k8oA9 ILE 68 H 0.14 0.14 0.17 -0.55 8.25 8.15 1k8oA9 ILE 68 HA 0.11 0.17 0.65 -0.75 4.18 4.35 1k8oA9 ILE 68 HB 0.15 -0.03 -0.01 -0.04 1.89 1.96 1k8oA9 ILE 68 HG12 0.09 0.04 -0.14 -0.04 1.49 1.43 1k8oA9 ILE 68 HG13 0.09 0.00 -0.07 -0.04 1.21 1.20 1k8oA9 ILE 68 HG23 0.10 0.06 -0.33 -0.04 0.93 0.72 1k8oA9 ILE 68 HD13 0.07 -0.01 -0.22 -0.04 0.88 0.68 1k8oA9 ALA 69 H -0.02 0.89 0.34 -0.55 8.40 9.06 1k8oA9 ALA 69 HA -0.50 0.18 0.93 -0.75 4.34 4.20 1k8oA9 ALA 69 HB3 -0.56 -0.01 0.03 -0.04 1.41 0.82 1k8oA9 TYR 70 H -0.71 0.21 0.16 -0.55 8.29 7.40 1k8oA9 TYR 70 HA -0.02 0.13 0.92 -0.75 4.56 4.83 1k8oA9 TYR 70 HB2 -0.00 0.10 -0.15 -0.04 3.06 2.97 1k8oA9 TYR 70 HB3 0.01 0.03 -0.01 -0.04 2.98 2.97 1k8oA9 TYR 70 HD2 0.05 0.01 -0.16 -0.04 7.15 7.01 1k8oA9 TYR 70 HE2 0.10 0.01 -0.05 -0.04 6.85 6.87 1k8oA9 VAL 71 H 0.06 0.11 -0.01 -0.55 8.24 7.84 1k8oA9 VAL 71 HA -0.07 0.20 0.53 -0.75 4.13 4.04 1k8oA9 VAL 71 HB -0.02 -0.05 -0.08 -0.04 2.12 1.92 1k8oA9 VAL 71 HG13 0.01 -0.01 -0.43 -0.04 0.97 0.50 1k8oA9 VAL 71 HG23 -0.04 -0.09 0.04 -0.04 0.95 0.82 1k8oA9 GLY 72 H -0.06 0.13 0.15 -0.55 8.43 8.11 1k8oA9 GLY 72 HA2 -0.02 -0.00 0.30 -0.51 4.01 3.78 1k8oA9 GLY 72 HA3 0.01 0.22 0.89 -0.51 4.01 4.61 1k8oA9 LYS 73 H -0.05 0.12 0.09 -0.55 8.42 8.03 1k8oA9 LYS 73 HA -0.02 0.15 0.63 -0.75 4.32 4.33 1k8oA9 LYS 73 HB2 0.05 0.00 -0.37 -0.04 1.87 1.51 1k8oA9 LYS 73 HB3 0.05 -0.01 -0.02 -0.04 1.79 1.77 1k8oA9 LYS 73 HG2 0.04 0.00 -0.02 -0.04 1.46 1.44 1k8oA9 LYS 73 HG3 0.01 0.02 0.12 -0.04 1.46 1.57 1k8oA9 LYS 73 HD2 0.02 0.10 0.04 -0.04 1.69 1.81 1k8oA9 LYS 73 HD3 0.04 -0.05 -0.03 -0.04 1.68 1.60 1k8oA9 LYS 73 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1k8oA9 LYS 73 HE3 0.01 -0.03 0.01 -0.04 2.99 2.93 1k8oA9 PRO 74 HA -0.12 -0.01 0.19 -0.51 4.44 4.00 1k8oA9 PRO 74 HB2 0.01 0.03 -0.12 -0.04 2.28 2.16 1k8oA9 PRO 74 HB3 -0.01 0.00 -0.11 -0.04 2.02 1.87 1k8oA9 PRO 74 HG2 -0.00 0.06 0.02 -0.04 2.03 2.06 1k8oA9 PRO 74 HG3 -0.02 0.05 -0.02 -0.04 2.03 2.00 1k8oA9 PRO 74 HD2 -0.01 0.13 0.16 -0.04 3.68 3.92 1k8oA9 PRO 74 HD3 -0.02 0.15 0.13 -0.04 3.65 3.86 1k8oA9 LEU 75 H -0.03 0.75 0.47 -0.55 8.37 9.02 1k8oA9 LEU 75 HA 0.15 0.23 0.99 -0.75 4.35 4.96 1k8oA9 LEU 75 HB2 0.19 -0.12 0.13 -0.04 1.64 1.80 1k8oA9 LEU 75 HB3 -0.31 0.03 0.02 -0.04 1.64 1.33 1k8oA9 LEU 75 HG 0.13 0.21 0.13 -0.04 1.64 2.07 1k8oA9 LEU 75 HD13 0.48 -0.01 -0.23 -0.04 0.93 1.12 1k8oA9 LEU 75 HD23 -0.12 -0.04 -0.12 -0.04 0.89 0.57 1k8oA9 VAL 76 H 0.15 0.22 0.36 -0.55 8.24 8.43 1k8oA9 VAL 76 HA 0.17 0.33 0.99 -0.75 4.13 4.86 1k8oA9 VAL 76 HB 0.37 -0.02 -0.06 -0.04 2.12 2.37 1k8oA9 VAL 76 HG13 0.29 -0.07 -0.01 -0.04 0.97 1.14 1k8oA9 VAL 76 HG23 0.20 0.11 0.01 -0.04 0.95 1.23 1k8oA9 ASP 77 H 0.11 0.29 0.22 -0.55 8.40 8.47 1k8oA9 ASP 77 HA 0.08 0.18 0.82 -0.75 4.63 4.96 1k8oA9 ASP 77 HB2 0.06 -0.09 0.12 -0.04 2.71 2.75 1k8oA9 ASP 77 HB3 0.05 0.05 -0.09 -0.04 2.70 2.68 1k8oA9 ILE 78 H 0.07 0.61 0.11 -0.55 8.25 8.49 1k8oA9 ILE 78 HA 0.06 0.45 0.98 -0.75 4.18 4.91 1k8oA9 ILE 78 HB 0.06 0.02 -0.14 -0.04 1.89 1.79 1k8oA9 ILE 78 HG12 0.09 0.01 -0.21 -0.04 1.49 1.34 1k8oA9 ILE 78 HG13 0.11 -0.01 -0.67 -0.04 1.21 0.60 1k8oA9 ILE 78 HG23 0.06 -0.00 -0.46 -0.04 0.93 0.48 1k8oA9 ILE 78 HD13 0.12 0.03 -0.16 -0.04 0.88 0.82 1k8oA9 GLU 79 H 0.04 0.40 0.27 -0.55 8.60 8.76 1k8oA9 GLU 79 HA 0.02 0.11 1.04 -0.75 4.29 4.70 1k8oA9 GLU 79 HB2 0.01 -0.12 0.26 -0.04 2.09 2.21 1k8oA9 GLU 79 HB3 0.01 0.15 0.18 -0.04 1.99 2.29 1k8oA9 GLU 79 HG2 0.02 0.00 -0.05 -0.04 2.34 2.27 1k8oA9 GLU 79 HG3 0.03 0.17 0.23 -0.04 2.34 2.73 1k8oA9 THR 80 H -0.00 0.25 0.20 -0.55 8.28 8.19 1k8oA9 THR 80 HA -0.03 0.21 0.76 -0.75 4.39 4.58 1k8oA9 THR 80 HB -0.01 0.13 -0.12 -0.04 4.32 4.28 1k8oA9 THR 80 HG23 0.06 0.03 -0.30 -0.04 1.22 0.97 1k8oA9 GLU 81 H -0.24 0.11 0.08 -0.55 8.60 8.01 1k8oA9 GLU 81 HA -0.13 0.03 0.38 -0.75 4.29 3.81 1k8oA9 GLU 81 HB2 -0.61 0.01 0.03 -0.04 2.09 1.48 1k8oA9 GLU 81 HB3 -0.25 0.03 0.06 -0.04 1.99 1.79 1k8oA9 GLU 81 HG2 -0.53 -0.02 0.12 -0.04 2.34 1.87 1k8oA9 GLU 81 HG3 -0.44 0.02 0.06 -0.04 2.34 1.94 1k8oA9 ALA 82 H -0.07 0.06 0.15 -0.55 8.40 7.99 1k8oA9 ALA 82 HA -0.02 0.04 0.35 -0.75 4.34 3.95 1k8oA9 ALA 82 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1k8oA9 LEU 83 H -0.00 0.15 0.19 -0.55 8.37 8.16 1k8oA9 LEU 83 HA 0.02 0.16 0.96 -0.75 4.35 4.73 1k8oA9 LEU 83 HB2 0.03 0.09 0.07 -0.04 1.64 1.78 1k8oA9 LEU 83 HB3 0.04 -0.25 -0.01 -0.04 1.64 1.38 1k8oA9 LEU 83 HG 0.07 0.10 -0.08 -0.04 1.64 1.69 1k8oA9 LEU 83 HD13 0.11 0.05 -0.12 -0.04 0.93 0.92 1k8oA9 LEU 83 HD23 0.10 -0.02 -0.01 -0.04 0.89 0.91 1k8oA9 LYS 84 H 0.02 0.24 0.13 -0.55 8.42 8.25 1k8oA9 LYS 84 HA 0.01 -0.01 0.33 -0.75 4.32 3.90 1k8oA9 LYS 84 HB2 0.02 0.02 0.14 -0.04 1.87 2.01 1k8oA9 LYS 84 HB3 0.02 0.05 -0.05 -0.04 1.79 1.76 1k8oA9 LYS 84 HG2 0.01 0.04 0.00 -0.04 1.46 1.47 1k8oA9 LYS 84 HG3 0.01 -0.03 0.06 -0.04 1.46 1.46 1k8oA9 LYS 84 HD2 0.01 0.01 0.01 -0.04 1.69 1.67 1k8oA9 LYS 84 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1k8oA9 LYS 84 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 1k8oA9 LYS 84 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1k8oA9 ASP 85 H 0.03 0.01 -0.56 -0.55 8.40 7.33 1k8oA9 ASP 85 HA 0.03 0.05 0.30 -0.75 4.63 4.25 1k8oA9 ASP 85 HB2 0.04 -0.04 -0.00 -0.04 2.71 2.66 1k8oA9 ASP 85 HB3 0.04 0.06 -0.11 -0.04 2.70 2.66 1k8oA9 LEU 86 H 0.03 0.22 -0.19 -0.55 8.37 7.88 1k8oA9 LEU 86 HA 0.02 0.21 0.79 -0.75 4.35 4.62 1k8oA9 LEU 86 HB2 0.04 -0.08 -0.15 -0.04 1.64 1.42 1k8oA9 LEU 86 HB3 0.03 -0.02 0.03 -0.04 1.64 1.64 1k8oA9 LEU 86 HG 0.02 0.06 0.15 -0.04 1.64 1.83 1k8oA9 LEU 86 HD13 0.04 -0.05 0.04 -0.04 0.93 0.92 1k8oA9 LEU 86 HD23 0.02 -0.03 0.15 -0.04 0.89 0.98 1k8oA9 GLU 87 H 0.02 0.26 -0.08 -0.55 8.60 8.25 1k8oA9 GLU 87 HA 0.01 0.09 0.12 -0.75 4.29 3.75 1k8oA9 GLU 87 HB2 0.00 -0.05 0.03 -0.04 2.09 2.03 1k8oA9 GLU 87 HB3 0.01 0.19 0.26 -0.04 1.99 2.41 1k8oA9 GLU 87 HG2 0.01 0.10 -0.61 -0.04 2.34 1.80 1k8oA9 GLU 87 HG3 0.01 -0.07 -0.18 -0.04 2.34 2.06