============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 8 0.840 -12.434 4.613 -10.824 -99.200 -91.000 HIS 12 0.900 -15.994 3.545 -12.018 -99.200 -91.000 PHE 36 1.000 -15.822 12.194 -2.417 -99.200 -91.000 TRP 37 1.040 -17.443 4.413 -2.679 -99.200 -91.000 TRP6 37 1.020 -19.740 4.325 -3.205 -99.200 -91.000 TYR 49 0.840 -8.674 -3.094 7.664 -99.200 -91.000 PHE 55 1.000 -11.120 10.443 5.655 -99.200 -91.000 TYR 60 0.840 -12.295 13.878 2.583 -99.200 -91.000 TYR 72 0.840 2.232 5.933 3.236 -99.200 -91.000 PHE 75 1.000 -3.017 -0.483 2.100 -99.200 -91.000 PHE 85 1.000 9.898 -15.574 5.657 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9aA4 MET 1 H -0.03 0.00 0.06 -0.55 8.47 7.95 1x9aA4 MET 1 HA -0.02 -0.03 0.14 -0.75 4.52 3.86 1x9aA4 MET 1 HB2 -0.02 0.12 0.06 -0.04 2.15 2.27 1x9aA4 MET 1 HB3 -0.02 -0.23 0.06 -0.04 2.03 1.81 1x9aA4 MET 1 HG2 -0.01 -0.02 -0.03 -0.04 2.63 2.53 1x9aA4 MET 1 HG3 -0.01 -0.03 -0.17 -0.04 2.56 2.31 1x9aA4 MET 1 HE3 -0.01 -0.01 -0.03 -0.04 2.10 2.01 1x9aA4 ALA 2 H -0.02 0.15 -0.08 -0.55 8.40 7.91 1x9aA4 ALA 2 HA -0.01 0.15 0.62 -0.75 4.34 4.35 1x9aA4 ALA 2 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.33 1x9aA4 LEU 3 H -0.01 0.16 0.11 -0.55 8.37 8.09 1x9aA4 LEU 3 HA -0.01 0.24 0.93 -0.75 4.35 4.76 1x9aA4 LEU 3 HB2 -0.01 0.06 0.06 -0.04 1.64 1.71 1x9aA4 LEU 3 HB3 -0.00 -0.04 0.22 -0.04 1.64 1.78 1x9aA4 LEU 3 HG 0.01 -0.00 -0.21 -0.04 1.64 1.40 1x9aA4 LEU 3 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1x9aA4 LEU 3 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1x9aA4 VAL 4 H -0.01 0.74 0.17 -0.55 8.24 8.60 1x9aA4 VAL 4 HA -0.00 0.13 1.00 -0.75 4.13 4.50 1x9aA4 VAL 4 HB -0.03 0.09 0.03 -0.04 2.12 2.16 1x9aA4 VAL 4 HG13 -0.04 0.00 -0.26 -0.04 0.97 0.63 1x9aA4 VAL 4 HG23 -0.03 -0.02 -0.16 -0.04 0.95 0.71 1x9aA4 LEU 5 H 0.01 0.23 0.17 -0.55 8.37 8.24 1x9aA4 LEU 5 HA 0.05 0.15 1.05 -0.75 4.35 4.84 1x9aA4 LEU 5 HB2 0.03 -0.01 0.08 -0.04 1.64 1.70 1x9aA4 LEU 5 HB3 0.05 -0.01 -0.01 -0.04 1.64 1.63 1x9aA4 LEU 5 HG 0.05 -0.01 -0.28 -0.04 1.64 1.35 1x9aA4 LEU 5 HD13 0.07 0.00 -0.06 -0.04 0.93 0.90 1x9aA4 LEU 5 HD23 0.14 0.02 -0.13 -0.04 0.89 0.88 1x9aA4 VAL 6 H 0.03 0.85 0.36 -0.55 8.24 8.92 1x9aA4 VAL 6 HA 0.02 0.14 0.98 -0.75 4.13 4.52 1x9aA4 VAL 6 HB 0.02 0.01 0.19 -0.04 2.12 2.31 1x9aA4 VAL 6 HG13 0.01 -0.05 -0.02 -0.04 0.97 0.87 1x9aA4 VAL 6 HG23 -0.11 0.02 -0.19 -0.04 0.95 0.63 1x9aA4 LYS 7 H 0.03 0.23 0.04 -0.55 8.42 8.16 1x9aA4 LYS 7 HA -0.02 0.42 1.07 -0.75 4.32 5.04 1x9aA4 LYS 7 HB2 -0.18 -0.04 0.15 -0.04 1.87 1.76 1x9aA4 LYS 7 HB3 -0.06 0.01 -0.10 -0.04 1.79 1.60 1x9aA4 LYS 7 HG2 -0.06 0.02 0.01 -0.04 1.46 1.38 1x9aA4 LYS 7 HG3 -0.36 0.00 0.13 -0.04 1.46 1.19 1x9aA4 LYS 7 HD2 -0.06 0.03 0.01 -0.04 1.69 1.62 1x9aA4 LYS 7 HD3 -0.11 -0.02 0.01 -0.04 1.68 1.52 1x9aA4 LYS 7 HE2 -0.02 -0.03 -0.09 -0.04 2.99 2.81 1x9aA4 LYS 7 HE3 -0.00 0.04 -0.08 -0.04 2.99 2.90 1x9aA4 TYR 8 H 0.19 0.34 -0.05 -0.55 8.29 8.23 1x9aA4 TYR 8 HA 0.06 0.04 0.54 -0.75 4.56 4.44 1x9aA4 TYR 8 HB2 -0.06 -0.03 -0.14 -0.04 3.06 2.80 1x9aA4 TYR 8 HB3 0.07 -0.01 0.03 -0.04 2.98 3.02 1x9aA4 TYR 8 HD2 -0.15 -0.12 -0.01 -0.04 7.15 6.82 1x9aA4 TYR 8 HE2 -0.08 -0.00 0.02 -0.04 6.85 6.75 1x9aA4 GLY 9 H 0.31 0.08 0.04 -0.55 8.43 8.32 1x9aA4 GLY 9 HA2 -0.02 0.33 0.81 -0.51 4.01 4.62 1x9aA4 GLY 9 HA3 -0.17 0.02 0.37 -0.51 4.01 3.73 1x9aA4 THR 10 H -0.39 0.22 0.13 -0.55 8.28 7.68 1x9aA4 THR 10 HA -0.10 0.16 0.21 -0.75 4.39 3.91 1x9aA4 THR 10 HB -0.14 0.07 0.07 -0.04 4.32 4.27 1x9aA4 THR 10 HG23 -0.44 0.02 -0.01 -0.04 1.22 0.74 1x9aA4 ASP 11 H 0.01 -0.08 -0.52 -0.55 8.40 7.27 1x9aA4 ASP 11 HA -0.01 0.18 0.57 -0.75 4.63 4.61 1x9aA4 ASP 11 HB2 0.01 0.07 0.09 -0.04 2.71 2.85 1x9aA4 ASP 11 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 1x9aA4 HIS 12 H 0.27 0.35 -0.42 -0.55 8.41 8.06 1x9aA4 HIS 12 HA -0.01 0.25 0.90 -0.75 4.63 5.02 1x9aA4 HIS 12 HB2 0.11 -0.06 0.04 -0.04 3.26 3.32 1x9aA4 HIS 12 HB3 0.05 -0.14 0.07 -0.04 3.20 3.14 1x9aA4 HIS 12 HD2 -0.12 -0.03 -0.02 -0.04 6.97 6.75 1x9aA4 HIS 12 HE1 -0.65 0.02 -0.03 -0.04 7.75 7.06 1x9aA4 PRO 13 HA 0.26 0.11 0.41 -0.51 4.44 4.71 1x9aA4 PRO 13 HB2 0.04 0.03 -0.04 -0.04 2.28 2.27 1x9aA4 PRO 13 HB3 0.09 0.06 0.09 -0.04 2.02 2.22 1x9aA4 PRO 13 HG2 0.00 0.06 0.04 -0.04 2.03 2.09 1x9aA4 PRO 13 HG3 0.06 0.14 -0.00 -0.04 2.03 2.18 1x9aA4 PRO 13 HD2 -0.05 0.06 0.15 -0.04 3.68 3.80 1x9aA4 PRO 13 HD3 -0.01 0.35 -0.31 -0.04 3.65 3.64 1x9aA4 VAL 14 H 0.05 0.16 -0.31 -0.55 8.24 7.58 1x9aA4 VAL 14 HA -0.01 0.10 0.34 -0.75 4.13 3.80 1x9aA4 VAL 14 HB 0.01 0.04 0.06 -0.04 2.12 2.18 1x9aA4 VAL 14 HG13 0.13 0.00 -0.10 -0.04 0.97 0.97 1x9aA4 VAL 14 HG23 0.01 0.02 -0.03 -0.04 0.95 0.91 1x9aA4 GLU 15 H 0.06 0.32 -0.49 -0.55 8.60 7.95 1x9aA4 GLU 15 HA -0.10 0.06 0.32 -0.75 4.29 3.82 1x9aA4 GLU 15 HB2 -0.29 0.13 0.00 -0.04 2.09 1.90 1x9aA4 GLU 15 HB3 -0.27 -0.03 0.01 -0.04 1.99 1.66 1x9aA4 GLU 15 HG2 0.26 0.11 0.05 -0.04 2.34 2.72 1x9aA4 GLU 15 HG3 0.31 -0.05 -0.08 -0.04 2.34 2.47 1x9aA4 LYS 16 H -0.29 0.32 -0.43 -0.55 8.42 7.47 1x9aA4 LYS 16 HA -0.66 0.06 0.25 -0.75 4.32 3.22 1x9aA4 LYS 16 HB2 -0.39 -0.02 0.10 -0.04 1.87 1.52 1x9aA4 LYS 16 HB3 -0.12 0.11 0.15 -0.04 1.79 1.88 1x9aA4 LYS 16 HG2 0.01 0.01 -0.01 -0.04 1.46 1.42 1x9aA4 LYS 16 HG3 -0.10 0.01 -0.18 -0.04 1.46 1.15 1x9aA4 LYS 16 HD2 -0.31 -0.01 0.03 -0.04 1.69 1.36 1x9aA4 LYS 16 HD3 -0.21 -0.01 -0.01 -0.04 1.68 1.40 1x9aA4 LYS 16 HE2 -0.01 0.04 -0.04 -0.04 2.99 2.93 1x9aA4 LYS 16 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.95 1x9aA4 LEU 17 H -0.11 0.25 -0.10 -0.55 8.37 7.87 1x9aA4 LEU 17 HA -0.08 0.10 0.46 -0.75 4.35 4.07 1x9aA4 LEU 17 HB2 -0.04 0.03 0.07 -0.04 1.64 1.66 1x9aA4 LEU 17 HB3 -0.04 0.00 0.05 -0.04 1.64 1.62 1x9aA4 LEU 17 HG -0.03 -0.00 -0.01 -0.04 1.64 1.56 1x9aA4 LEU 17 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.89 1x9aA4 LEU 17 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.72 1x9aA4 LYS 18 H -0.11 0.31 -0.44 -0.55 8.42 7.62 1x9aA4 LYS 18 HA -0.06 0.09 0.64 -0.75 4.32 4.24 1x9aA4 LYS 18 HB2 -0.10 0.10 0.09 -0.04 1.87 1.92 1x9aA4 LYS 18 HB3 -0.06 -0.01 -0.02 -0.04 1.79 1.66 1x9aA4 LYS 18 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 1x9aA4 LYS 18 HG3 -0.04 0.20 0.01 -0.04 1.46 1.59 1x9aA4 LYS 18 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 1x9aA4 LYS 18 HD3 0.00 -0.05 -0.06 -0.04 1.68 1.54 1x9aA4 LYS 18 HE2 -0.01 -0.07 -0.44 -0.04 2.99 2.44 1x9aA4 LYS 18 HE3 -0.04 0.06 -0.02 -0.04 2.99 2.94 1x9aA4 ILE 19 H -0.18 0.44 -0.19 -0.55 8.25 7.76 1x9aA4 ILE 19 HA -0.11 0.03 0.32 -0.75 4.18 3.67 1x9aA4 ILE 19 HB -0.22 0.18 0.08 -0.04 1.89 1.89 1x9aA4 ILE 19 HG12 -0.17 -0.07 -0.12 -0.04 1.49 1.09 1x9aA4 ILE 19 HG13 -0.29 0.29 0.03 -0.04 1.21 1.20 1x9aA4 ILE 19 HG23 -0.11 -0.01 -0.22 -0.04 0.93 0.55 1x9aA4 ILE 19 HD13 -0.42 -0.04 -0.13 -0.04 0.88 0.25 1x9aA4 ARG 20 H -0.10 0.25 -0.33 -0.55 8.46 7.72 1x9aA4 ARG 20 HA -0.05 0.06 0.44 -0.75 4.34 4.04 1x9aA4 ARG 20 HB2 -0.05 0.11 0.09 -0.04 1.90 2.00 1x9aA4 ARG 20 HB3 -0.04 -0.04 0.05 -0.04 1.80 1.74 1x9aA4 ARG 20 HG2 -0.05 -0.00 -0.02 -0.04 1.67 1.55 1x9aA4 ARG 20 HG3 -0.09 0.29 -0.01 -0.04 1.67 1.83 1x9aA4 ARG 20 HD2 -0.04 -0.06 -0.11 -0.04 3.22 2.98 1x9aA4 ARG 20 HD3 -0.04 -0.04 -0.03 -0.04 3.22 3.07 1x9aA4 SER 21 H -0.06 0.21 -0.65 -0.55 8.46 7.41 1x9aA4 SER 21 HA -0.03 0.06 0.64 -0.75 4.49 4.40 1x9aA4 SER 21 HB2 -0.04 0.07 0.27 -0.04 3.95 4.21 1x9aA4 SER 21 HB3 -0.03 -0.09 0.13 -0.04 3.93 3.90 1x9aA4 ALA 22 H -0.04 0.49 -0.06 -0.55 8.40 8.25 1x9aA4 ALA 22 HA -0.04 -0.04 0.84 -0.75 4.34 4.36 1x9aA4 ALA 22 HB3 -0.05 0.03 -0.17 -0.04 1.41 1.18 1x9aA4 LYS 23 H -0.03 0.12 0.12 -0.55 8.42 8.07 1x9aA4 LYS 23 HA -0.02 0.27 0.88 -0.75 4.32 4.68 1x9aA4 LYS 23 HB2 -0.02 0.02 0.05 -0.04 1.87 1.87 1x9aA4 LYS 23 HB3 -0.02 -0.07 0.16 -0.04 1.79 1.83 1x9aA4 LYS 23 HG2 -0.02 0.10 -0.12 -0.04 1.46 1.38 1x9aA4 LYS 23 HG3 -0.02 -0.03 -0.27 -0.04 1.46 1.10 1x9aA4 LYS 23 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 1x9aA4 LYS 23 HD3 -0.01 0.09 0.02 -0.04 1.68 1.74 1x9aA4 LYS 23 HE2 -0.01 -0.09 0.05 -0.04 2.99 2.90 1x9aA4 LYS 23 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1x9aA4 ALA 24 H -0.02 0.18 0.13 -0.55 8.40 8.15 1x9aA4 ALA 24 HA -0.03 0.31 0.33 -0.75 4.34 4.21 1x9aA4 ALA 24 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1x9aA4 GLU 25 H -0.02 -0.04 -0.28 -0.55 8.60 7.72 1x9aA4 GLU 25 HA -0.01 0.15 0.55 -0.75 4.29 4.22 1x9aA4 GLU 25 HB2 -0.01 0.04 0.00 -0.04 2.09 2.08 1x9aA4 GLU 25 HB3 -0.01 0.02 0.10 -0.04 1.99 2.06 1x9aA4 GLU 25 HG2 -0.01 0.04 0.00 -0.04 2.34 2.34 1x9aA4 GLU 25 HG3 -0.01 -0.13 0.04 -0.04 2.34 2.19 1x9aA4 ASP 26 H -0.03 0.18 -0.53 -0.55 8.40 7.48 1x9aA4 ASP 26 HA -0.02 0.20 0.26 -0.75 4.63 4.31 1x9aA4 ASP 26 HB2 -0.03 0.05 -0.17 -0.04 2.71 2.52 1x9aA4 ASP 26 HB3 -0.04 0.09 0.09 -0.04 2.70 2.80 1x9aA4 LYS 27 H -0.03 0.38 0.20 -0.55 8.42 8.41 1x9aA4 LYS 27 HA -0.11 0.31 0.93 -0.75 4.32 4.70 1x9aA4 LYS 27 HB2 0.01 -0.08 0.17 -0.04 1.87 1.93 1x9aA4 LYS 27 HB3 0.06 -0.01 0.03 -0.04 1.79 1.82 1x9aA4 LYS 27 HG2 0.01 0.10 -0.15 -0.04 1.46 1.38 1x9aA4 LYS 27 HG3 0.05 -0.06 -0.00 -0.04 1.46 1.41 1x9aA4 LYS 27 HD2 0.21 -0.03 0.04 -0.04 1.69 1.86 1x9aA4 LYS 27 HD3 -0.03 0.15 0.03 -0.04 1.68 1.80 1x9aA4 LYS 27 HE2 0.04 0.09 -0.06 -0.04 2.99 3.02 1x9aA4 LYS 27 HE3 0.10 -0.06 -0.02 -0.04 2.99 2.97 1x9aA4 ILE 28 H -0.18 0.55 0.09 -0.55 8.25 8.16 1x9aA4 ILE 28 HA -0.03 0.46 1.09 -0.75 4.18 4.95 1x9aA4 ILE 28 HB -0.10 -0.03 -0.05 -0.04 1.89 1.66 1x9aA4 ILE 28 HG12 -0.06 0.03 -0.26 -0.04 1.49 1.16 1x9aA4 ILE 28 HG13 -0.08 -0.10 -0.53 -0.04 1.21 0.46 1x9aA4 ILE 28 HG23 -0.06 -0.01 -0.25 -0.04 0.93 0.56 1x9aA4 ILE 28 HD13 -0.08 -0.00 -0.17 -0.04 0.88 0.59 1x9aA4 VAL 29 H 0.04 0.60 0.39 -0.55 8.24 8.71 1x9aA4 VAL 29 HA 0.12 0.52 1.17 -0.75 4.13 5.19 1x9aA4 VAL 29 HB 0.18 -0.07 0.12 -0.04 2.12 2.30 1x9aA4 VAL 29 HG13 0.22 -0.03 -0.21 -0.04 0.97 0.91 1x9aA4 VAL 29 HG23 0.32 0.02 -0.19 -0.04 0.95 1.06 1x9aA4 LEU 30 H 0.06 0.65 0.43 -0.55 8.37 8.96 1x9aA4 LEU 30 HA 0.07 0.23 1.01 -0.75 4.35 4.91 1x9aA4 LEU 30 HB2 0.03 -0.05 0.11 -0.04 1.64 1.69 1x9aA4 LEU 30 HB3 0.10 -0.07 -0.35 -0.04 1.64 1.28 1x9aA4 LEU 30 HG 0.16 0.02 -0.17 -0.04 1.64 1.61 1x9aA4 LEU 30 HD13 0.14 0.01 -0.05 -0.04 0.93 0.98 1x9aA4 LEU 30 HD23 0.02 -0.00 -0.29 -0.04 0.89 0.57 1x9aA4 ILE 31 H 0.05 0.73 0.36 -0.55 8.25 8.85 1x9aA4 ILE 31 HA -0.03 0.08 0.84 -0.75 4.18 4.31 1x9aA4 ILE 31 HB -0.10 0.02 -0.05 -0.04 1.89 1.72 1x9aA4 ILE 31 HG12 -0.06 0.05 -0.06 -0.04 1.49 1.37 1x9aA4 ILE 31 HG13 -0.05 -0.02 -0.32 -0.04 1.21 0.78 1x9aA4 ILE 31 HG23 -0.00 0.02 -0.16 -0.04 0.93 0.74 1x9aA4 ILE 31 HD13 -0.08 -0.06 0.06 -0.04 0.88 0.75 1x9aA4 GLN 32 H -0.02 0.16 0.11 -0.55 8.47 8.18 1x9aA4 GLN 32 HA 0.01 0.13 0.33 -0.75 4.36 4.07 1x9aA4 GLN 32 HB2 -0.06 0.16 0.16 -0.04 2.15 2.37 1x9aA4 GLN 32 HB3 -0.03 0.06 0.16 -0.04 2.02 2.17 1x9aA4 GLN 32 HG2 -0.03 0.06 0.01 -0.04 2.40 2.39 1x9aA4 GLN 32 HG3 -0.05 -0.11 -0.20 -0.04 2.39 1.99 1x9aA4 GLN 32 HE21 -0.04 -0.01 -0.02 -0.04 6.97 6.86 1x9aA4 GLN 32 HE22 -0.07 0.05 -0.01 -0.04 7.69 7.62 1x9aA4 ASN 33 H 0.01 0.27 0.11 -0.55 8.53 8.38 1x9aA4 ASN 33 HA 0.26 0.16 0.33 -0.75 4.76 4.75 1x9aA4 ASN 33 HB2 0.06 0.10 0.08 -0.04 2.88 3.08 1x9aA4 ASN 33 HB3 0.13 -0.16 -0.18 -0.04 2.79 2.53 1x9aA4 ASN 33 HD21 0.07 0.09 0.04 -0.04 7.03 7.19 1x9aA4 ASN 33 HD22 -0.10 0.04 0.04 -0.04 7.74 7.68 1x9aA4 GLY 34 H 0.12 0.34 -0.69 -0.55 8.43 7.65 1x9aA4 GLY 34 HA2 0.56 0.30 0.36 -0.51 4.01 4.73 1x9aA4 GLY 34 HA3 0.25 0.08 0.21 -0.51 4.01 4.04 1x9aA4 VAL 35 H 0.11 0.38 -0.73 -0.55 8.24 7.45 1x9aA4 VAL 35 HA 0.03 0.06 0.23 -0.75 4.13 3.69 1x9aA4 VAL 35 HB -0.16 0.04 -0.04 -0.04 2.12 1.91 1x9aA4 VAL 35 HG13 0.00 0.01 -0.12 -0.04 0.97 0.82 1x9aA4 VAL 35 HG23 -0.39 0.07 -0.15 -0.04 0.95 0.44 1x9aA4 PHE 36 H 0.23 0.35 -0.49 -0.55 8.34 7.87 1x9aA4 PHE 36 HA -0.07 0.14 0.41 -0.75 4.62 4.36 1x9aA4 PHE 36 HB2 -0.42 0.05 0.10 -0.04 3.15 2.83 1x9aA4 PHE 36 HB3 -0.34 0.01 0.02 -0.04 3.06 2.70 1x9aA4 PHE 36 HD2 -0.08 0.11 0.04 -0.04 7.28 7.31 1x9aA4 PHE 36 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1x9aA4 PHE 36 HZ 0.05 0.04 -0.02 -0.04 7.32 7.34 1x9aA4 TRP 37 H 0.11 0.35 -0.31 -0.55 7.97 7.57 1x9aA4 TRP 37 HA 0.08 0.06 0.49 -0.75 4.62 4.50 1x9aA4 TRP 37 HB2 0.05 0.19 0.07 -0.04 3.23 3.49 1x9aA4 TRP 37 HB3 0.04 0.01 0.01 -0.04 3.23 3.24 1x9aA4 TRP 37 HD1 0.08 -0.03 0.16 -0.04 7.22 7.39 1x9aA4 TRP 37 HE1 0.10 0.13 -0.10 -0.04 10.20 10.28 1x9aA4 TRP 37 HE3 0.05 0.00 -0.02 -0.04 7.59 7.59 1x9aA4 TRP 37 HZ2 0.06 0.29 -0.22 -0.04 7.44 7.53 1x9aA4 TRP 37 HZ3 0.04 0.01 -0.04 -0.04 7.13 7.10 1x9aA4 TRP 37 HH2 0.03 0.00 -0.07 -0.04 7.19 7.11 1x9aA4 ALA 38 H 0.14 0.17 -0.53 -0.55 8.40 7.63 1x9aA4 ALA 38 HA 0.05 0.12 0.35 -0.75 4.34 4.11 1x9aA4 ALA 38 HB3 -0.10 0.04 0.04 -0.04 1.41 1.35 1x9aA4 LEU 39 H 0.08 0.16 -0.77 -0.55 8.37 7.29 1x9aA4 LEU 39 HA 0.06 0.16 0.87 -0.75 4.35 4.68 1x9aA4 LEU 39 HB2 0.05 0.06 0.04 -0.04 1.64 1.75 1x9aA4 LEU 39 HB3 0.07 -0.01 0.16 -0.04 1.64 1.82 1x9aA4 LEU 39 HG 0.08 0.08 -0.14 -0.04 1.64 1.62 1x9aA4 LEU 39 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.92 1x9aA4 LEU 39 HD23 0.22 0.02 -0.16 -0.04 0.89 0.94 1x9aA4 GLU 40 H 0.13 0.30 -0.41 -0.55 8.60 8.07 1x9aA4 GLU 40 HA 0.09 0.17 0.78 -0.75 4.29 4.58 1x9aA4 GLU 40 HB2 0.20 0.05 0.10 -0.04 2.09 2.40 1x9aA4 GLU 40 HB3 0.30 0.04 0.07 -0.04 1.99 2.35 1x9aA4 GLU 40 HG2 0.14 -0.04 0.18 -0.04 2.34 2.58 1x9aA4 GLU 40 HG3 0.16 0.02 0.03 -0.04 2.34 2.51 1x9aA4 GLU 41 H 0.11 0.06 0.14 -0.55 8.60 8.36 1x9aA4 GLU 41 HA 0.05 0.16 0.27 -0.75 4.29 4.01 1x9aA4 GLU 41 HB2 0.06 -0.00 0.09 -0.04 2.09 2.20 1x9aA4 GLU 41 HB3 0.07 -0.06 0.06 -0.04 1.99 2.02 1x9aA4 GLU 41 HG2 0.04 -0.03 -0.02 -0.04 2.34 2.28 1x9aA4 GLU 41 HG3 0.04 0.01 -0.09 -0.04 2.34 2.26 1x9aA4 LEU 42 H 0.12 -0.09 -0.23 -0.55 8.37 7.63 1x9aA4 LEU 42 HA 0.03 -0.06 0.21 -0.75 4.35 3.78 1x9aA4 LEU 42 HB2 -0.01 0.05 -0.13 -0.04 1.64 1.51 1x9aA4 LEU 42 HB3 0.05 -0.07 0.03 -0.04 1.64 1.60 1x9aA4 LEU 42 HG 0.16 -0.03 -0.13 -0.04 1.64 1.60 1x9aA4 LEU 42 HD13 0.06 0.04 -0.12 -0.04 0.93 0.86 1x9aA4 LEU 42 HD23 0.25 -0.03 -0.01 -0.04 0.89 1.05 1x9aA4 GLU 43 H 0.01 0.10 0.16 -0.55 8.60 8.31 1x9aA4 GLU 43 HA -0.01 0.18 0.79 -0.75 4.29 4.49 1x9aA4 GLU 43 HB2 0.00 -0.08 0.11 -0.04 2.09 2.08 1x9aA4 GLU 43 HB3 -0.01 -0.01 0.02 -0.04 1.99 1.95 1x9aA4 GLU 43 HG2 0.00 0.04 0.07 -0.04 2.34 2.41 1x9aA4 GLU 43 HG3 0.01 0.32 -0.21 -0.04 2.34 2.42 1x9aA4 THR 44 H -0.03 0.29 0.13 -0.55 8.28 8.12 1x9aA4 THR 44 HA -0.03 0.20 0.88 -0.75 4.39 4.68 1x9aA4 THR 44 HB -0.05 0.04 -0.25 -0.04 4.32 4.01 1x9aA4 THR 44 HG23 -0.07 0.06 -0.11 -0.04 1.22 1.06 1x9aA4 PRO 45 HA -0.03 0.07 0.43 -0.51 4.44 4.41 1x9aA4 PRO 45 HB2 -0.02 -0.06 -0.16 -0.04 2.28 2.00 1x9aA4 PRO 45 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1x9aA4 PRO 45 HG2 -0.03 0.03 -0.15 -0.04 2.03 1.84 1x9aA4 PRO 45 HG3 -0.02 0.04 0.04 -0.04 2.03 2.04 1x9aA4 PRO 45 HD2 -0.03 0.15 0.21 -0.04 3.68 3.97 1x9aA4 PRO 45 HD3 -0.02 0.13 0.12 -0.04 3.65 3.84 1x9aA4 ALA 46 H -0.05 -0.03 -0.50 -0.55 8.40 7.27 1x9aA4 ALA 46 HA -0.06 0.22 0.56 -0.75 4.34 4.30 1x9aA4 ALA 46 HB3 -0.07 -0.03 -0.17 -0.04 1.41 1.10 1x9aA4 LYS 47 H -0.11 0.48 0.19 -0.55 8.42 8.43 1x9aA4 LYS 47 HA -0.20 0.12 0.65 -0.75 4.32 4.14 1x9aA4 LYS 47 HB2 -0.13 0.03 0.22 -0.04 1.87 1.96 1x9aA4 LYS 47 HB3 -0.26 -0.05 0.03 -0.04 1.79 1.47 1x9aA4 LYS 47 HG2 -0.04 0.10 0.06 -0.04 1.46 1.54 1x9aA4 LYS 47 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 1x9aA4 LYS 47 HD2 0.03 -0.07 0.01 -0.04 1.69 1.63 1x9aA4 LYS 47 HD3 -0.07 0.05 0.01 -0.04 1.68 1.63 1x9aA4 LYS 47 HE2 0.00 -0.04 0.02 -0.04 2.99 2.93 1x9aA4 LYS 47 HE3 -0.00 -0.05 -0.00 -0.04 2.99 2.90 1x9aA4 VAL 48 H -0.27 0.27 0.24 -0.55 8.24 7.94 1x9aA4 VAL 48 HA -0.32 0.14 0.80 -0.75 4.13 4.00 1x9aA4 VAL 48 HB -0.13 -0.01 -0.06 -0.04 2.12 1.88 1x9aA4 VAL 48 HG13 -0.09 0.03 0.11 -0.04 0.97 0.98 1x9aA4 VAL 48 HG23 -0.06 -0.02 -0.20 -0.04 0.95 0.63 1x9aA4 TYR 49 H -0.12 0.86 0.47 -0.55 8.29 8.94 1x9aA4 TYR 49 HA -0.02 0.31 0.90 -0.75 4.56 5.00 1x9aA4 TYR 49 HB2 0.08 -0.09 -0.01 -0.04 3.06 3.00 1x9aA4 TYR 49 HB3 0.04 -0.09 -0.05 -0.04 2.98 2.83 1x9aA4 TYR 49 HD2 0.01 0.00 -0.13 -0.04 7.15 6.98 1x9aA4 TYR 49 HE2 -0.02 0.00 -0.09 -0.04 6.85 6.70 1x9aA4 ALA 50 H 0.04 0.81 0.37 -0.55 8.40 9.07 1x9aA4 ALA 50 HA 0.01 0.06 1.13 -0.75 4.34 4.79 1x9aA4 ALA 50 HB3 -0.16 0.02 -0.02 -0.04 1.41 1.22 1x9aA4 ILE 51 H -0.06 0.70 0.30 -0.55 8.25 8.64 1x9aA4 ILE 51 HA -0.16 0.10 0.55 -0.75 4.18 3.92 1x9aA4 ILE 51 HB -0.12 -0.04 0.28 -0.04 1.89 1.97 1x9aA4 ILE 51 HG12 -0.16 0.25 0.09 -0.04 1.49 1.63 1x9aA4 ILE 51 HG13 -0.25 -0.07 0.07 -0.04 1.21 0.93 1x9aA4 ILE 51 HG23 -0.28 -0.09 -0.00 -0.04 0.93 0.53 1x9aA4 ILE 51 HD13 -0.79 0.01 -0.04 -0.04 0.88 0.02 1x9aA4 LYS 52 H -0.11 0.87 0.47 -0.55 8.42 9.10 1x9aA4 LYS 52 HA -0.00 0.16 0.37 -0.75 4.32 4.10 1x9aA4 LYS 52 HB2 -0.05 0.01 -0.21 -0.04 1.87 1.57 1x9aA4 LYS 52 HB3 -0.06 -0.11 -0.28 -0.04 1.79 1.30 1x9aA4 LYS 52 HG2 0.02 -0.04 -0.18 -0.04 1.46 1.23 1x9aA4 LYS 52 HG3 0.04 0.05 -0.02 -0.04 1.46 1.49 1x9aA4 LYS 52 HD2 -0.02 0.13 -0.14 -0.04 1.69 1.62 1x9aA4 LYS 52 HD3 -0.01 -0.09 -0.13 -0.04 1.68 1.41 1x9aA4 LYS 52 HE2 0.04 0.02 -0.01 -0.04 2.99 2.99 1x9aA4 LYS 52 HE3 0.01 0.05 -0.01 -0.04 2.99 3.01 1x9aA4 ASP 53 H -0.18 0.13 0.06 -0.55 8.40 7.86 1x9aA4 ASP 53 HA -0.06 0.13 0.43 -0.75 4.63 4.38 1x9aA4 ASP 53 HB2 -0.43 -0.04 0.15 -0.04 2.71 2.35 1x9aA4 ASP 53 HB3 -0.20 0.12 0.04 -0.04 2.70 2.61 1x9aA4 ASP 54 H -0.11 0.06 -0.23 -0.55 8.40 7.57 1x9aA4 ASP 54 HA -0.02 0.12 0.38 -0.75 4.63 4.36 1x9aA4 ASP 54 HB2 -0.07 -0.02 0.10 -0.04 2.71 2.68 1x9aA4 ASP 54 HB3 -0.04 0.08 0.09 -0.04 2.70 2.79 1x9aA4 PHE 55 H 0.09 0.19 -0.41 -0.55 8.34 7.66 1x9aA4 PHE 55 HA -0.17 0.05 0.22 -0.75 4.62 3.97 1x9aA4 PHE 55 HB2 -0.13 0.20 0.07 -0.04 3.15 3.25 1x9aA4 PHE 55 HB3 -0.07 0.02 0.10 -0.04 3.06 3.08 1x9aA4 PHE 55 HD2 -0.21 -0.05 -0.20 -0.04 7.28 6.78 1x9aA4 PHE 55 HE2 -0.21 0.17 -0.24 -0.04 7.38 7.05 1x9aA4 PHE 55 HZ -0.02 0.06 -0.15 -0.04 7.32 7.17 1x9aA4 LEU 56 H 0.12 0.58 -0.13 -0.55 8.37 8.39 1x9aA4 LEU 56 HA 0.03 0.18 0.40 -0.75 4.35 4.21 1x9aA4 LEU 56 HB2 0.05 0.09 0.18 -0.04 1.64 1.93 1x9aA4 LEU 56 HB3 0.04 -0.00 0.00 -0.04 1.64 1.63 1x9aA4 LEU 56 HG 0.07 -0.06 -0.00 -0.04 1.64 1.61 1x9aA4 LEU 56 HD13 0.07 0.05 0.05 -0.04 0.93 1.06 1x9aA4 LEU 56 HD23 0.27 0.03 -0.10 -0.04 0.89 1.05 1x9aA4 ALA 57 H 0.02 0.47 -0.07 -0.55 8.40 8.28 1x9aA4 ALA 57 HA 0.01 0.04 0.36 -0.75 4.34 3.99 1x9aA4 ALA 57 HB3 0.01 -0.02 0.11 -0.04 1.41 1.48 1x9aA4 ARG 58 H 0.02 0.28 -0.54 -0.55 8.46 7.66 1x9aA4 ARG 58 HA -0.00 0.11 0.64 -0.75 4.34 4.34 1x9aA4 ARG 58 HB2 0.09 0.15 0.05 -0.04 1.90 2.16 1x9aA4 ARG 58 HB3 0.09 -0.05 0.11 -0.04 1.80 1.90 1x9aA4 ARG 58 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.63 1x9aA4 ARG 58 HG3 0.02 -0.04 -0.04 -0.04 1.67 1.56 1x9aA4 ARG 58 HD2 0.03 -0.10 -0.01 -0.04 3.22 3.10 1x9aA4 ARG 58 HD3 0.02 0.04 -0.03 -0.04 3.22 3.21 1x9aA4 GLY 59 H -0.04 0.34 -0.47 -0.55 8.43 7.72 1x9aA4 GLY 59 HA2 -0.11 0.04 0.27 -0.51 4.01 3.70 1x9aA4 GLY 59 HA3 -0.17 0.07 0.47 -0.51 4.01 3.86 1x9aA4 TYR 60 H -0.10 0.28 0.18 -0.55 8.29 8.09 1x9aA4 TYR 60 HA -0.33 0.19 0.91 -0.75 4.56 4.57 1x9aA4 TYR 60 HB2 -1.43 0.21 -0.05 -0.04 3.06 1.75 1x9aA4 TYR 60 HB3 -1.59 -0.05 -0.04 -0.04 2.98 1.27 1x9aA4 TYR 60 HD2 -0.44 0.05 -0.13 -0.04 7.15 6.58 1x9aA4 TYR 60 HE2 -0.33 -0.01 -0.11 -0.04 6.85 6.36 1x9aA4 SER 61 H 0.00 0.19 0.10 -0.55 8.46 8.21 1x9aA4 SER 61 HA 0.05 0.19 0.84 -0.75 4.49 4.83 1x9aA4 SER 61 HB2 0.07 -0.03 0.09 -0.04 3.95 4.04 1x9aA4 SER 61 HB3 0.04 -0.03 0.07 -0.04 3.93 3.96 1x9aA4 GLU 62 H 0.11 0.22 0.16 -0.55 8.60 8.54 1x9aA4 GLU 62 HA 0.18 0.11 0.38 -0.75 4.29 4.19 1x9aA4 GLU 62 HB2 0.06 0.01 0.08 -0.04 2.09 2.19 1x9aA4 GLU 62 HB3 0.05 0.06 0.07 -0.04 1.99 2.13 1x9aA4 GLU 62 HG2 0.11 -0.00 0.03 -0.04 2.34 2.43 1x9aA4 GLU 62 HG3 0.09 -0.01 0.12 -0.04 2.34 2.50 1x9aA4 GLU 63 H 0.08 -0.00 -0.22 -0.55 8.60 7.91 1x9aA4 GLU 63 HA 0.04 0.15 0.38 -0.75 4.29 4.11 1x9aA4 GLU 63 HB2 0.04 -0.05 0.07 -0.04 2.09 2.11 1x9aA4 GLU 63 HB3 0.04 -0.01 -0.00 -0.04 1.99 1.98 1x9aA4 GLU 63 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 1x9aA4 GLU 63 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 1x9aA4 ASP 64 H 0.12 0.10 -0.48 -0.55 8.40 7.60 1x9aA4 ASP 64 HA 0.06 0.12 0.27 -0.75 4.63 4.32 1x9aA4 ASP 64 HB2 0.08 -0.12 0.04 -0.04 2.71 2.67 1x9aA4 ASP 64 HB3 0.18 0.05 0.03 -0.04 2.70 2.92 1x9aA4 SER 65 H 0.10 0.12 -0.52 -0.55 8.46 7.61 1x9aA4 SER 65 HA 0.03 0.02 0.42 -0.75 4.49 4.20 1x9aA4 SER 65 HB2 -0.06 0.10 0.11 -0.04 3.95 4.05 1x9aA4 SER 65 HB3 -0.21 0.07 0.07 -0.04 3.93 3.82 1x9aA4 LYS 66 H 0.00 0.39 0.35 -0.55 8.42 8.61 1x9aA4 LYS 66 HA 0.01 0.11 0.75 -0.75 4.32 4.44 1x9aA4 LYS 66 HB2 0.03 -0.03 0.04 -0.04 1.87 1.87 1x9aA4 LYS 66 HB3 0.03 0.12 0.01 -0.04 1.79 1.91 1x9aA4 LYS 66 HG2 0.02 0.01 -0.02 -0.04 1.46 1.43 1x9aA4 LYS 66 HG3 0.02 -0.08 0.07 -0.04 1.46 1.43 1x9aA4 LYS 66 HD2 0.04 -0.09 -0.13 -0.04 1.69 1.46 1x9aA4 LYS 66 HD3 0.04 0.50 -0.10 -0.04 1.68 2.08 1x9aA4 LYS 66 HE2 0.02 -0.08 -0.01 -0.04 2.99 2.88 1x9aA4 LYS 66 HE3 0.03 -0.14 -0.04 -0.04 2.99 2.81 1x9aA4 VAL 67 H -0.06 0.04 0.04 -0.55 8.24 7.71 1x9aA4 VAL 67 HA -0.02 0.24 0.88 -0.75 4.13 4.48 1x9aA4 VAL 67 HB -0.03 0.07 0.03 -0.04 2.12 2.15 1x9aA4 VAL 67 HG13 0.00 0.03 -0.13 -0.04 0.97 0.83 1x9aA4 VAL 67 HG23 -0.09 -0.01 -0.13 -0.04 0.95 0.67 1x9aA4 PRO 68 HA -0.01 0.05 0.50 -0.51 4.44 4.48 1x9aA4 PRO 68 HB2 0.21 -0.05 0.06 -0.04 2.28 2.45 1x9aA4 PRO 68 HB3 0.08 -0.00 0.10 -0.04 2.02 2.16 1x9aA4 PRO 68 HG2 0.08 0.13 0.17 -0.04 2.03 2.37 1x9aA4 PRO 68 HG3 0.04 0.03 0.10 -0.04 2.03 2.16 1x9aA4 PRO 68 HD2 -0.00 0.25 0.25 -0.04 3.68 4.14 1x9aA4 PRO 68 HD3 -0.01 0.17 0.27 -0.04 3.65 4.04 1x9aA4 LEU 69 H -0.04 0.19 0.23 -0.55 8.37 8.21 1x9aA4 LEU 69 HA -0.09 0.28 1.03 -0.75 4.35 4.82 1x9aA4 LEU 69 HB2 -0.07 -0.04 0.12 -0.04 1.64 1.62 1x9aA4 LEU 69 HB3 -0.12 -0.12 0.01 -0.04 1.64 1.38 1x9aA4 LEU 69 HG -0.30 -0.07 -0.04 -0.04 1.64 1.19 1x9aA4 LEU 69 HD13 -0.56 0.02 -0.29 -0.04 0.93 0.05 1x9aA4 LEU 69 HD23 -0.12 -0.00 0.09 -0.04 0.89 0.82 1x9aA4 ILE 70 H -0.03 0.65 0.33 -0.55 8.25 8.66 1x9aA4 ILE 70 HA -0.04 0.22 1.04 -0.75 4.18 4.66 1x9aA4 ILE 70 HB -0.05 -0.08 0.04 -0.04 1.89 1.76 1x9aA4 ILE 70 HG12 0.11 -0.11 -0.32 -0.04 1.49 1.12 1x9aA4 ILE 70 HG13 0.21 0.08 -0.18 -0.04 1.21 1.28 1x9aA4 ILE 70 HG23 -0.18 0.06 -0.23 -0.04 0.93 0.54 1x9aA4 ILE 70 HD13 0.14 0.05 -0.22 -0.04 0.88 0.81 1x9aA4 THR 71 H -0.02 0.20 0.21 -0.55 8.28 8.12 1x9aA4 THR 71 HA -0.14 0.06 0.90 -0.75 4.39 4.46 1x9aA4 THR 71 HB 0.01 -0.04 0.20 -0.04 4.32 4.45 1x9aA4 THR 71 HG23 -0.03 0.04 -0.03 -0.04 1.22 1.16 1x9aA4 TYR 72 H -0.19 0.20 0.19 -0.55 8.29 7.94 1x9aA4 TYR 72 HA 0.07 0.10 0.43 -0.75 4.56 4.41 1x9aA4 TYR 72 HB2 0.02 -0.02 0.16 -0.04 3.06 3.18 1x9aA4 TYR 72 HB3 0.03 0.11 0.01 -0.04 2.98 3.10 1x9aA4 TYR 72 HD2 0.01 0.01 0.07 -0.04 7.15 7.21 1x9aA4 TYR 72 HE2 -0.02 0.05 0.02 -0.04 6.85 6.87 1x9aA4 SER 73 H 0.14 0.08 -0.21 -0.55 8.46 7.93 1x9aA4 SER 73 HA 0.08 0.12 0.33 -0.75 4.49 4.27 1x9aA4 SER 73 HB2 0.04 -0.05 0.06 -0.04 3.95 3.96 1x9aA4 SER 73 HB3 0.03 0.11 0.03 -0.04 3.93 4.07 1x9aA4 GLU 74 H 0.04 0.03 -0.24 -0.55 8.60 7.89 1x9aA4 GLU 74 HA -0.03 0.15 0.47 -0.75 4.29 4.13 1x9aA4 GLU 74 HB2 -0.01 -0.12 0.20 -0.04 2.09 2.11 1x9aA4 GLU 74 HB3 -0.10 0.11 0.02 -0.04 1.99 1.98 1x9aA4 GLU 74 HG2 -0.01 -0.12 0.08 -0.04 2.34 2.25 1x9aA4 GLU 74 HG3 -0.04 0.07 0.12 -0.04 2.34 2.46 1x9aA4 PHE 75 H 0.15 0.69 -0.02 -0.55 8.34 8.62 1x9aA4 PHE 75 HA -0.06 0.08 0.30 -0.75 4.62 4.19 1x9aA4 PHE 75 HB2 -0.05 -0.03 -0.12 -0.04 3.15 2.91 1x9aA4 PHE 75 HB3 0.02 0.00 -0.01 -0.04 3.06 3.03 1x9aA4 PHE 75 HD2 0.02 0.01 -0.14 -0.04 7.28 7.12 1x9aA4 PHE 75 HE2 0.04 0.03 -0.08 -0.04 7.38 7.32 1x9aA4 PHE 75 HZ 0.02 0.02 -0.08 -0.04 7.32 7.25 1x9aA4 ILE 76 H 0.17 0.66 -0.13 -0.55 8.25 8.39 1x9aA4 ILE 76 HA 0.06 0.04 0.46 -0.75 4.18 3.99 1x9aA4 ILE 76 HB 0.10 0.21 0.15 -0.04 1.89 2.31 1x9aA4 ILE 76 HG12 0.08 -0.02 -0.01 -0.04 1.49 1.50 1x9aA4 ILE 76 HG13 0.10 -0.00 0.03 -0.04 1.21 1.30 1x9aA4 ILE 76 HG23 0.03 0.00 -0.15 -0.04 0.93 0.77 1x9aA4 ILE 76 HD13 0.26 -0.04 0.01 -0.04 0.88 1.07 1x9aA4 ASP 77 H 0.01 0.38 -0.21 -0.55 8.40 8.03 1x9aA4 ASP 77 HA -0.01 0.02 0.30 -0.75 4.63 4.18 1x9aA4 ASP 77 HB2 -0.01 0.17 0.20 -0.04 2.71 3.04 1x9aA4 ASP 77 HB3 -0.04 0.03 0.07 -0.04 2.70 2.73 1x9aA4 LEU 78 H -0.10 0.59 -0.20 -0.55 8.37 8.12 1x9aA4 LEU 78 HA -0.10 0.03 0.47 -0.75 4.35 3.99 1x9aA4 LEU 78 HB2 -0.22 -0.02 0.05 -0.04 1.64 1.40 1x9aA4 LEU 78 HB3 -0.25 0.07 0.19 -0.04 1.64 1.62 1x9aA4 LEU 78 HG -0.29 0.08 -0.41 -0.04 1.64 0.99 1x9aA4 LEU 78 HD13 -0.04 -0.01 -0.11 -0.04 0.93 0.73 1x9aA4 LEU 78 HD23 -0.64 -0.01 -0.03 -0.04 0.89 0.18 1x9aA4 LEU 79 H -0.18 0.47 -0.20 -0.55 8.37 7.91 1x9aA4 LEU 79 HA -0.12 0.04 0.33 -0.75 4.35 3.84 1x9aA4 LEU 79 HB2 -0.23 0.05 0.15 -0.04 1.64 1.57 1x9aA4 LEU 79 HB3 -0.07 0.10 0.12 -0.04 1.64 1.76 1x9aA4 LEU 79 HG -0.04 -0.00 -0.02 -0.04 1.64 1.54 1x9aA4 LEU 79 HD13 -0.08 -0.00 0.05 -0.04 0.93 0.85 1x9aA4 LEU 79 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1x9aA4 GLU 80 H -0.04 0.34 -0.37 -0.55 8.60 7.98 1x9aA4 GLU 80 HA 0.00 0.07 0.58 -0.75 4.29 4.18 1x9aA4 GLU 80 HB2 -0.01 0.13 0.14 -0.04 2.09 2.30 1x9aA4 GLU 80 HB3 0.01 -0.11 0.04 -0.04 1.99 1.88 1x9aA4 GLU 80 HG2 0.02 0.06 0.02 -0.04 2.34 2.39 1x9aA4 GLU 80 HG3 0.02 -0.00 0.03 -0.04 2.34 2.34 1x9aA4 GLY 81 H -0.04 0.53 -0.53 -0.55 8.43 7.85 1x9aA4 GLY 81 HA2 -0.02 0.15 0.35 -0.51 4.01 3.98 1x9aA4 GLY 81 HA3 -0.01 0.04 0.41 -0.51 4.01 3.95 1x9aA4 GLU 82 H -0.02 0.34 -0.17 -0.55 8.60 8.20 1x9aA4 GLU 82 HA -0.01 0.02 0.30 -0.75 4.29 3.84 1x9aA4 GLU 82 HB2 -0.01 -0.03 -0.13 -0.04 2.09 1.88 1x9aA4 GLU 82 HB3 -0.00 0.23 0.18 -0.04 1.99 2.36 1x9aA4 GLU 82 HG2 -0.00 0.03 -0.16 -0.04 2.34 2.16 1x9aA4 GLU 82 HG3 -0.01 -0.05 0.01 -0.04 2.34 2.25 1x9aA4 GLU 83 H 0.01 0.72 -0.58 -0.55 8.60 8.20 1x9aA4 GLU 83 HA 0.02 0.04 0.42 -0.75 4.29 4.01 1x9aA4 GLU 83 HB2 0.01 0.06 0.12 -0.04 2.09 2.25 1x9aA4 GLU 83 HB3 0.03 -0.02 -0.02 -0.04 1.99 1.94 1x9aA4 GLU 83 HG2 0.03 -0.03 -0.02 -0.04 2.34 2.28 1x9aA4 GLU 83 HG3 0.05 0.01 -0.13 -0.04 2.34 2.23 1x9aA4 LYS 84 H 0.03 0.21 -0.41 -0.55 8.42 7.69 1x9aA4 LYS 84 HA 0.05 -0.04 0.36 -0.75 4.32 3.94 1x9aA4 LYS 84 HB2 0.01 -0.13 -0.02 -0.04 1.87 1.69 1x9aA4 LYS 84 HB3 0.01 -0.01 -0.16 -0.04 1.79 1.59 1x9aA4 LYS 84 HG2 0.01 0.23 -0.61 -0.04 1.46 1.05 1x9aA4 LYS 84 HG3 -0.00 -0.09 0.04 -0.04 1.46 1.37 1x9aA4 LYS 84 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.56 1x9aA4 LYS 84 HD3 -0.01 0.05 -0.05 -0.04 1.68 1.62 1x9aA4 LYS 84 HE2 -0.00 -0.12 -0.07 -0.04 2.99 2.76 1x9aA4 LYS 84 HE3 -0.00 0.28 0.01 -0.04 2.99 3.24 1x9aA4 PHE 85 H 0.17 0.15 0.11 -0.55 8.34 8.22 1x9aA4 PHE 85 HA -0.01 0.20 0.56 -0.75 4.62 4.62 1x9aA4 PHE 85 HB2 -0.01 0.02 0.06 -0.04 3.15 3.19 1x9aA4 PHE 85 HB3 -0.01 -0.03 0.06 -0.04 3.06 3.04 1x9aA4 PHE 85 HD2 -0.00 0.00 -0.05 -0.04 7.28 7.18 1x9aA4 PHE 85 HE2 -0.00 -0.01 -0.01 -0.04 7.38 7.31 1x9aA4 PHE 85 HZ -0.00 -0.01 -0.00 -0.04 7.32 7.26 1x9aA4 ILE 86 H 0.06 -0.03 -0.17 -0.55 8.25 7.55 1x9aA4 ILE 86 HA -0.10 0.07 0.39 -0.75 4.18 3.78 1x9aA4 ILE 86 HB -0.02 0.01 -0.01 -0.04 1.89 1.83 1x9aA4 ILE 86 HG12 0.01 -0.14 -0.00 -0.04 1.49 1.32 1x9aA4 ILE 86 HG13 -0.02 0.24 -0.16 -0.04 1.21 1.24 1x9aA4 ILE 86 HG23 0.05 -0.02 0.02 -0.04 0.93 0.94 1x9aA4 ILE 86 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.79 1x9aA4 GLY 87 H -0.05 0.11 -0.44 -0.55 8.43 7.51 1x9aA4 GLY 87 HA2 -0.07 0.14 0.08 -0.51 4.01 3.65 1x9aA4 GLY 87 HA3 -0.09 0.24 0.67 -0.51 4.01 4.32