============================================================================= 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 -13.822 3.382 -10.274 -99.200 -91.000 HIS 12 0.900 -18.259 4.786 -13.423 -99.200 -91.000 PHE 36 1.000 -15.431 12.082 -2.195 -99.200 -91.000 TRP 37 1.040 -17.006 4.556 -3.248 -99.200 -91.000 TRP6 37 1.020 -19.131 4.426 -4.260 -99.200 -91.000 TYR 49 0.840 -8.248 -2.688 8.149 -99.200 -91.000 PHE 55 1.000 -11.634 10.595 5.323 -99.200 -91.000 TYR 60 0.840 -13.732 15.176 2.817 -99.200 -91.000 TYR 72 0.840 3.045 6.208 6.987 -99.200 -91.000 PHE 75 1.000 -3.096 -0.309 2.506 -99.200 -91.000 PHE 85 1.000 8.362 -13.790 12.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x9aA8 MET 1 H -0.01 0.00 -0.09 -0.55 8.47 7.82 1x9aA8 MET 1 HA -0.01 -0.12 0.18 -0.75 4.52 3.81 1x9aA8 MET 1 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.10 1x9aA8 MET 1 HB3 -0.01 0.01 0.05 -0.04 2.03 2.04 1x9aA8 MET 1 HG2 -0.01 -0.03 0.19 -0.04 2.63 2.75 1x9aA8 MET 1 HG3 -0.01 -0.02 0.06 -0.04 2.56 2.56 1x9aA8 MET 1 HE3 -0.00 -0.01 0.06 -0.04 2.10 2.11 1x9aA8 ALA 2 H -0.01 0.09 -0.03 -0.55 8.40 7.91 1x9aA8 ALA 2 HA -0.01 0.11 0.36 -0.75 4.34 4.06 1x9aA8 ALA 2 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 1x9aA8 LEU 3 H -0.00 0.67 0.30 -0.55 8.37 8.79 1x9aA8 LEU 3 HA 0.01 0.18 0.91 -0.75 4.35 4.69 1x9aA8 LEU 3 HB2 -0.00 -0.00 0.03 -0.04 1.64 1.63 1x9aA8 LEU 3 HB3 0.01 0.02 0.21 -0.04 1.64 1.83 1x9aA8 LEU 3 HG 0.03 0.00 -0.23 -0.04 1.64 1.40 1x9aA8 LEU 3 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 1x9aA8 LEU 3 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1x9aA8 VAL 4 H 0.01 0.82 0.29 -0.55 8.24 8.82 1x9aA8 VAL 4 HA -0.00 0.13 0.94 -0.75 4.13 4.45 1x9aA8 VAL 4 HB -0.02 0.02 0.04 -0.04 2.12 2.12 1x9aA8 VAL 4 HG13 -0.05 0.01 -0.30 -0.04 0.97 0.60 1x9aA8 VAL 4 HG23 -0.02 -0.00 -0.28 -0.04 0.95 0.60 1x9aA8 LEU 5 H 0.01 0.23 0.08 -0.55 8.37 8.14 1x9aA8 LEU 5 HA 0.05 0.13 1.00 -0.75 4.35 4.78 1x9aA8 LEU 5 HB2 0.04 0.00 0.10 -0.04 1.64 1.75 1x9aA8 LEU 5 HB3 0.07 -0.01 -0.04 -0.04 1.64 1.62 1x9aA8 LEU 5 HG 0.05 -0.00 -0.25 -0.04 1.64 1.40 1x9aA8 LEU 5 HD13 0.07 0.00 -0.05 -0.04 0.93 0.91 1x9aA8 LEU 5 HD23 0.14 0.02 -0.14 -0.04 0.89 0.88 1x9aA8 VAL 6 H 0.01 0.76 0.31 -0.55 8.24 8.76 1x9aA8 VAL 6 HA -0.11 0.12 0.96 -0.75 4.13 4.35 1x9aA8 VAL 6 HB -0.05 0.10 0.14 -0.04 2.12 2.27 1x9aA8 VAL 6 HG13 -0.28 -0.05 -0.08 -0.04 0.97 0.51 1x9aA8 VAL 6 HG23 -0.19 0.01 -0.17 -0.04 0.95 0.56 1x9aA8 LYS 7 H -0.05 0.18 0.02 -0.55 8.42 8.03 1x9aA8 LYS 7 HA 0.11 0.31 1.00 -0.75 4.32 4.99 1x9aA8 LYS 7 HB2 0.12 -0.05 0.11 -0.04 1.87 2.01 1x9aA8 LYS 7 HB3 0.08 0.05 -0.22 -0.04 1.79 1.65 1x9aA8 LYS 7 HG2 0.08 0.02 -0.31 -0.04 1.46 1.20 1x9aA8 LYS 7 HG3 0.17 0.02 0.02 -0.04 1.46 1.63 1x9aA8 LYS 7 HD2 0.08 -0.03 -0.08 -0.04 1.69 1.62 1x9aA8 LYS 7 HD3 0.08 0.04 -0.07 -0.04 1.68 1.69 1x9aA8 LYS 7 HE2 0.07 0.01 -0.01 -0.04 2.99 3.02 1x9aA8 LYS 7 HE3 0.09 0.03 0.01 -0.04 2.99 3.08 1x9aA8 TYR 8 H 0.10 0.28 0.10 -0.55 8.29 8.21 1x9aA8 TYR 8 HA 0.16 -0.07 0.09 -0.75 4.56 3.99 1x9aA8 TYR 8 HB2 0.12 -0.17 0.28 -0.04 3.06 3.24 1x9aA8 TYR 8 HB3 0.09 0.33 0.54 -0.04 2.98 3.90 1x9aA8 TYR 8 HD2 0.13 0.06 -0.15 -0.04 7.15 7.14 1x9aA8 TYR 8 HE2 0.05 0.01 -0.02 -0.04 6.85 6.84 1x9aA8 GLY 9 H 0.44 0.14 0.15 -0.55 8.43 8.61 1x9aA8 GLY 9 HA2 0.15 0.08 0.24 -0.51 4.01 3.97 1x9aA8 GLY 9 HA3 0.19 0.06 0.36 -0.51 4.01 4.11 1x9aA8 THR 10 H -0.19 0.18 0.15 -0.55 8.28 7.87 1x9aA8 THR 10 HA -0.42 0.14 0.30 -0.75 4.39 3.65 1x9aA8 THR 10 HB -0.43 0.04 -0.02 -0.04 4.32 3.87 1x9aA8 THR 10 HG23 -1.18 0.02 -0.00 -0.04 1.22 0.01 1x9aA8 ASP 11 H 0.09 -0.06 -0.77 -0.55 8.40 7.11 1x9aA8 ASP 11 HA -0.05 0.11 0.36 -0.75 4.63 4.30 1x9aA8 ASP 11 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 1x9aA8 ASP 11 HB3 0.12 -0.02 -0.03 -0.04 2.70 2.73 1x9aA8 HIS 12 H 0.42 0.29 -0.36 -0.55 8.41 8.21 1x9aA8 HIS 12 HA 0.17 0.29 0.97 -0.75 4.63 5.31 1x9aA8 HIS 12 HB2 0.53 0.02 0.12 -0.04 3.26 3.89 1x9aA8 HIS 12 HB3 0.23 -0.09 0.05 -0.04 3.20 3.34 1x9aA8 HIS 12 HD2 0.10 0.01 0.01 -0.04 6.97 7.04 1x9aA8 HIS 12 HE1 0.03 -0.00 -0.05 -0.04 7.75 7.69 1x9aA8 PRO 13 HA 0.39 0.10 0.34 -0.51 4.44 4.76 1x9aA8 PRO 13 HB2 0.08 0.03 -0.03 -0.04 2.28 2.31 1x9aA8 PRO 13 HB3 0.19 0.06 0.10 -0.04 2.02 2.33 1x9aA8 PRO 13 HG2 0.09 0.06 0.05 -0.04 2.03 2.19 1x9aA8 PRO 13 HG3 0.17 0.12 0.02 -0.04 2.03 2.30 1x9aA8 PRO 13 HD2 0.13 0.07 0.17 -0.04 3.68 4.01 1x9aA8 PRO 13 HD3 0.12 0.41 0.07 -0.04 3.65 4.20 1x9aA8 VAL 14 H 0.09 0.11 -0.66 -0.55 8.24 7.23 1x9aA8 VAL 14 HA -0.06 0.09 0.36 -0.75 4.13 3.77 1x9aA8 VAL 14 HB 0.05 0.04 0.04 -0.04 2.12 2.21 1x9aA8 VAL 14 HG13 0.10 0.01 -0.08 -0.04 0.97 0.95 1x9aA8 VAL 14 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 1x9aA8 GLU 15 H -0.33 0.37 -0.23 -0.55 8.60 7.87 1x9aA8 GLU 15 HA -0.41 0.08 0.38 -0.75 4.29 3.58 1x9aA8 GLU 15 HB2 -1.37 0.09 0.06 -0.04 2.09 0.84 1x9aA8 GLU 15 HB3 -0.99 -0.02 -0.01 -0.04 1.99 0.93 1x9aA8 GLU 15 HG2 -0.71 0.05 0.04 -0.04 2.34 1.69 1x9aA8 GLU 15 HG3 -0.64 0.03 -0.01 -0.04 2.34 1.68 1x9aA8 LYS 16 H -0.95 0.24 -0.38 -0.55 8.42 6.79 1x9aA8 LYS 16 HA -0.52 0.07 0.34 -0.75 4.32 3.47 1x9aA8 LYS 16 HB2 -0.68 -0.04 0.07 -0.04 1.87 1.18 1x9aA8 LYS 16 HB3 -0.27 0.20 0.14 -0.04 1.79 1.81 1x9aA8 LYS 16 HG2 -0.04 0.02 -0.15 -0.04 1.46 1.25 1x9aA8 LYS 16 HG3 -0.05 -0.01 0.03 -0.04 1.46 1.39 1x9aA8 LYS 16 HD2 0.13 -0.01 -0.01 -0.04 1.69 1.75 1x9aA8 LYS 16 HD3 0.38 -0.00 0.01 -0.04 1.68 2.02 1x9aA8 LYS 16 HE2 0.50 -0.02 0.03 -0.04 2.99 3.47 1x9aA8 LYS 16 HE3 0.15 0.02 -0.01 -0.04 2.99 3.11 1x9aA8 LEU 17 H -0.24 0.32 -0.19 -0.55 8.37 7.72 1x9aA8 LEU 17 HA -0.09 0.10 0.53 -0.75 4.35 4.13 1x9aA8 LEU 17 HB2 -0.05 0.00 0.08 -0.04 1.64 1.63 1x9aA8 LEU 17 HB3 -0.06 -0.00 0.06 -0.04 1.64 1.59 1x9aA8 LEU 17 HG -0.11 0.26 0.22 -0.04 1.64 1.97 1x9aA8 LEU 17 HD13 -0.05 -0.00 -0.23 -0.04 0.93 0.60 1x9aA8 LEU 17 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.77 1x9aA8 LYS 18 H -0.20 0.36 -0.37 -0.55 8.42 7.66 1x9aA8 LYS 18 HA -0.08 0.10 0.58 -0.75 4.32 4.16 1x9aA8 LYS 18 HB2 -0.18 0.15 0.05 -0.04 1.87 1.84 1x9aA8 LYS 18 HB3 -0.09 -0.02 -0.03 -0.04 1.79 1.60 1x9aA8 LYS 18 HG2 -0.08 -0.03 -0.01 -0.04 1.46 1.30 1x9aA8 LYS 18 HG3 -0.15 0.30 0.04 -0.04 1.46 1.61 1x9aA8 LYS 18 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.58 1x9aA8 LYS 18 HD3 -0.07 -0.08 -0.07 -0.04 1.68 1.42 1x9aA8 LYS 18 HE2 -0.23 -0.07 0.07 -0.04 2.99 2.72 1x9aA8 LYS 18 HE3 -0.12 0.03 -0.08 -0.04 2.99 2.78 1x9aA8 ILE 19 H -0.20 0.31 -0.26 -0.55 8.25 7.55 1x9aA8 ILE 19 HA -0.09 0.02 0.26 -0.75 4.18 3.61 1x9aA8 ILE 19 HB -0.13 0.20 0.05 -0.04 1.89 1.97 1x9aA8 ILE 19 HG12 -0.13 -0.05 -0.13 -0.04 1.49 1.14 1x9aA8 ILE 19 HG13 -0.27 0.26 0.05 -0.04 1.21 1.21 1x9aA8 ILE 19 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.61 1x9aA8 ILE 19 HD13 -0.15 -0.03 -0.14 -0.04 0.88 0.52 1x9aA8 ARG 20 H -0.10 0.22 -0.45 -0.55 8.46 7.58 1x9aA8 ARG 20 HA -0.04 0.08 0.48 -0.75 4.34 4.10 1x9aA8 ARG 20 HB2 -0.05 0.11 0.15 -0.04 1.90 2.07 1x9aA8 ARG 20 HB3 -0.03 -0.04 0.03 -0.04 1.80 1.72 1x9aA8 ARG 20 HG2 -0.03 -0.01 -0.00 -0.04 1.67 1.59 1x9aA8 ARG 20 HG3 -0.07 0.32 0.06 -0.04 1.67 1.94 1x9aA8 ARG 20 HD2 -0.04 -0.07 -0.02 -0.04 3.22 3.04 1x9aA8 ARG 20 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1x9aA8 SER 21 H -0.06 0.36 -0.34 -0.55 8.46 7.88 1x9aA8 SER 21 HA -0.03 0.05 0.44 -0.75 4.49 4.20 1x9aA8 SER 21 HB2 -0.04 -0.00 0.26 -0.04 3.95 4.12 1x9aA8 SER 21 HB3 -0.03 -0.09 0.13 -0.04 3.93 3.90 1x9aA8 ALA 22 H -0.03 0.65 -0.06 -0.55 8.40 8.41 1x9aA8 ALA 22 HA -0.03 0.07 0.73 -0.75 4.34 4.35 1x9aA8 ALA 22 HB3 -0.04 0.02 -0.13 -0.04 1.41 1.22 1x9aA8 LYS 23 H -0.02 0.04 0.14 -0.55 8.42 8.02 1x9aA8 LYS 23 HA -0.02 0.31 0.86 -0.75 4.32 4.72 1x9aA8 LYS 23 HB2 -0.02 -0.11 0.07 -0.04 1.87 1.78 1x9aA8 LYS 23 HB3 -0.01 -0.01 0.17 -0.04 1.79 1.89 1x9aA8 LYS 23 HG2 -0.02 0.11 -0.16 -0.04 1.46 1.36 1x9aA8 LYS 23 HG3 -0.02 -0.01 -0.02 -0.04 1.46 1.37 1x9aA8 LYS 23 HD2 -0.01 0.03 0.00 -0.04 1.69 1.67 1x9aA8 LYS 23 HD3 -0.01 0.04 -0.03 -0.04 1.68 1.64 1x9aA8 LYS 23 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 1x9aA8 LYS 23 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.97 1x9aA8 ALA 24 H -0.02 0.19 0.12 -0.55 8.40 8.14 1x9aA8 ALA 24 HA -0.03 0.25 0.22 -0.75 4.34 4.03 1x9aA8 ALA 24 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1x9aA8 GLU 25 H -0.02 -0.11 -0.87 -0.55 8.60 7.05 1x9aA8 GLU 25 HA -0.01 0.28 0.88 -0.75 4.29 4.68 1x9aA8 GLU 25 HB2 -0.01 -0.08 -0.03 -0.04 2.09 1.92 1x9aA8 GLU 25 HB3 -0.01 0.04 0.10 -0.04 1.99 2.09 1x9aA8 GLU 25 HG2 -0.01 0.11 -0.10 -0.04 2.34 2.30 1x9aA8 GLU 25 HG3 -0.01 -0.15 -0.29 -0.04 2.34 1.85 1x9aA8 ASP 26 H -0.02 0.20 -0.05 -0.55 8.40 7.98 1x9aA8 ASP 26 HA -0.01 0.10 0.55 -0.75 4.63 4.51 1x9aA8 ASP 26 HB2 -0.03 0.12 0.08 -0.04 2.71 2.83 1x9aA8 ASP 26 HB3 -0.03 0.12 -0.08 -0.04 2.70 2.68 1x9aA8 LYS 27 H -0.01 0.67 0.32 -0.55 8.42 8.84 1x9aA8 LYS 27 HA -0.05 0.25 0.88 -0.75 4.32 4.65 1x9aA8 LYS 27 HB2 0.03 -0.02 0.18 -0.04 1.87 2.02 1x9aA8 LYS 27 HB3 0.11 -0.02 0.03 -0.04 1.79 1.86 1x9aA8 LYS 27 HG2 0.10 -0.06 -0.03 -0.04 1.46 1.42 1x9aA8 LYS 27 HG3 0.03 0.06 -0.02 -0.04 1.46 1.49 1x9aA8 LYS 27 HD2 0.00 -0.10 -0.19 -0.04 1.69 1.36 1x9aA8 LYS 27 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1x9aA8 LYS 27 HE2 0.01 0.02 -0.17 -0.04 2.99 2.82 1x9aA8 LYS 27 HE3 0.01 0.05 0.01 -0.04 2.99 3.01 1x9aA8 ILE 28 H -0.07 0.90 0.23 -0.55 8.25 8.76 1x9aA8 ILE 28 HA 0.01 0.35 1.06 -0.75 4.18 4.84 1x9aA8 ILE 28 HB -0.06 -0.03 -0.02 -0.04 1.89 1.73 1x9aA8 ILE 28 HG12 -0.04 0.03 -0.29 -0.04 1.49 1.14 1x9aA8 ILE 28 HG13 -0.05 -0.10 -0.53 -0.04 1.21 0.48 1x9aA8 ILE 28 HG23 -0.05 -0.02 -0.27 -0.04 0.93 0.55 1x9aA8 ILE 28 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.60 1x9aA8 VAL 29 H 0.06 0.71 0.40 -0.55 8.24 8.86 1x9aA8 VAL 29 HA 0.16 0.41 1.00 -0.75 4.13 4.94 1x9aA8 VAL 29 HB 0.16 -0.08 0.14 -0.04 2.12 2.30 1x9aA8 VAL 29 HG13 0.08 -0.03 -0.20 -0.04 0.97 0.77 1x9aA8 VAL 29 HG23 0.40 0.02 -0.15 -0.04 0.95 1.18 1x9aA8 LEU 30 H 0.05 0.77 0.46 -0.55 8.37 9.09 1x9aA8 LEU 30 HA 0.05 0.25 0.95 -0.75 4.35 4.84 1x9aA8 LEU 30 HB2 -0.02 -0.06 0.10 -0.04 1.64 1.62 1x9aA8 LEU 30 HB3 0.03 -0.07 -0.32 -0.04 1.64 1.24 1x9aA8 LEU 30 HG 0.04 -0.03 -0.16 -0.04 1.64 1.44 1x9aA8 LEU 30 HD13 0.08 0.08 -0.13 -0.04 0.93 0.93 1x9aA8 LEU 30 HD23 0.00 -0.01 -0.31 -0.04 0.89 0.53 1x9aA8 ILE 31 H 0.06 0.62 0.26 -0.55 8.25 8.64 1x9aA8 ILE 31 HA -0.00 0.06 0.79 -0.75 4.18 4.27 1x9aA8 ILE 31 HB -0.08 0.01 -0.07 -0.04 1.89 1.71 1x9aA8 ILE 31 HG12 0.01 0.05 -0.08 -0.04 1.49 1.43 1x9aA8 ILE 31 HG13 0.04 -0.02 -0.36 -0.04 1.21 0.83 1x9aA8 ILE 31 HG23 0.03 0.03 -0.21 -0.04 0.93 0.74 1x9aA8 ILE 31 HD13 -0.02 -0.06 0.05 -0.04 0.88 0.81 1x9aA8 GLN 32 H 0.03 0.16 0.11 -0.55 8.47 8.22 1x9aA8 GLN 32 HA 0.06 0.14 0.31 -0.75 4.36 4.12 1x9aA8 GLN 32 HB2 0.12 0.19 0.11 -0.04 2.15 2.53 1x9aA8 GLN 32 HB3 0.11 -0.01 0.17 -0.04 2.02 2.25 1x9aA8 GLN 32 HG2 0.06 0.06 -0.00 -0.04 2.40 2.48 1x9aA8 GLN 32 HG3 0.05 -0.11 -0.21 -0.04 2.39 2.08 1x9aA8 GLN 32 HE21 0.05 -0.01 -0.02 -0.04 6.97 6.94 1x9aA8 GLN 32 HE22 0.06 0.06 -0.01 -0.04 7.69 7.75 1x9aA8 ASN 33 H 0.16 0.21 0.11 -0.55 8.53 8.47 1x9aA8 ASN 33 HA 0.25 0.19 0.45 -0.75 4.76 4.90 1x9aA8 ASN 33 HB2 0.25 -0.10 -0.14 -0.04 2.88 2.85 1x9aA8 ASN 33 HB3 0.28 -0.05 -0.04 -0.04 2.79 2.94 1x9aA8 ASN 33 HD21 0.16 -0.03 0.05 -0.04 7.03 7.17 1x9aA8 ASN 33 HD22 0.13 0.10 0.01 -0.04 7.74 7.94 1x9aA8 GLY 34 H 0.18 0.31 -0.57 -0.55 8.43 7.80 1x9aA8 GLY 34 HA2 0.60 0.16 0.37 -0.51 4.01 4.63 1x9aA8 GLY 34 HA3 0.23 0.19 0.18 -0.51 4.01 4.11 1x9aA8 VAL 35 H 0.05 0.36 -0.75 -0.55 8.24 7.36 1x9aA8 VAL 35 HA -0.04 0.07 0.22 -0.75 4.13 3.62 1x9aA8 VAL 35 HB 0.10 0.01 -0.05 -0.04 2.12 2.15 1x9aA8 VAL 35 HG13 0.06 0.00 -0.21 -0.04 0.97 0.78 1x9aA8 VAL 35 HG23 -0.33 0.07 -0.15 -0.04 0.95 0.50 1x9aA8 PHE 36 H -0.02 0.33 -0.58 -0.55 8.34 7.51 1x9aA8 PHE 36 HA -0.18 0.13 0.37 -0.75 4.62 4.19 1x9aA8 PHE 36 HB2 -0.50 0.09 0.06 -0.04 3.15 2.76 1x9aA8 PHE 36 HB3 -0.40 0.02 0.00 -0.04 3.06 2.63 1x9aA8 PHE 36 HD2 -0.15 0.17 0.07 -0.04 7.28 7.33 1x9aA8 PHE 36 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1x9aA8 PHE 36 HZ 0.06 0.04 -0.02 -0.04 7.32 7.36 1x9aA8 TRP 37 H 0.03 0.31 -0.37 -0.55 7.97 7.40 1x9aA8 TRP 37 HA 0.02 0.08 0.39 -0.75 4.62 4.35 1x9aA8 TRP 37 HB2 -0.03 0.16 -0.00 -0.04 3.23 3.32 1x9aA8 TRP 37 HB3 -0.02 -0.01 0.00 -0.04 3.23 3.16 1x9aA8 TRP 37 HD1 -0.01 0.05 0.14 -0.04 7.22 7.35 1x9aA8 TRP 37 HE1 -0.08 0.27 -0.10 -0.04 10.20 10.26 1x9aA8 TRP 37 HE3 -0.01 0.03 -0.00 -0.04 7.59 7.57 1x9aA8 TRP 37 HZ2 -0.03 0.17 -0.08 -0.04 7.44 7.46 1x9aA8 TRP 37 HZ3 -0.01 0.03 0.00 -0.04 7.13 7.12 1x9aA8 TRP 37 HH2 -0.00 0.01 -0.26 -0.04 7.19 6.90 1x9aA8 ALA 38 H 0.05 0.21 -0.64 -0.55 8.40 7.48 1x9aA8 ALA 38 HA 0.00 0.11 0.35 -0.75 4.34 4.05 1x9aA8 ALA 38 HB3 -0.18 0.04 0.02 -0.04 1.41 1.25 1x9aA8 LEU 39 H -0.01 0.26 -0.70 -0.55 8.37 7.38 1x9aA8 LEU 39 HA -0.02 0.15 0.75 -0.75 4.35 4.47 1x9aA8 LEU 39 HB2 -0.01 0.10 0.07 -0.04 1.64 1.77 1x9aA8 LEU 39 HB3 0.01 0.02 0.15 -0.04 1.64 1.78 1x9aA8 LEU 39 HG -0.10 0.05 -0.09 -0.04 1.64 1.46 1x9aA8 LEU 39 HD13 -0.16 -0.03 -0.05 -0.04 0.93 0.65 1x9aA8 LEU 39 HD23 0.06 0.00 -0.25 -0.04 0.89 0.67 1x9aA8 GLU 40 H 0.04 0.20 -0.47 -0.55 8.60 7.82 1x9aA8 GLU 40 HA 0.03 0.19 0.76 -0.75 4.29 4.52 1x9aA8 GLU 40 HB2 0.12 0.24 0.12 -0.04 2.09 2.53 1x9aA8 GLU 40 HB3 0.08 -0.23 0.18 -0.04 1.99 1.99 1x9aA8 GLU 40 HG2 0.03 0.06 -0.04 -0.04 2.34 2.34 1x9aA8 GLU 40 HG3 0.07 0.05 -0.01 -0.04 2.34 2.41 1x9aA8 GLU 41 H 0.04 0.10 0.13 -0.55 8.60 8.32 1x9aA8 GLU 41 HA 0.02 0.22 0.50 -0.75 4.29 4.27 1x9aA8 GLU 41 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 1x9aA8 GLU 41 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 1x9aA8 GLU 41 HG2 0.01 -0.04 0.02 -0.04 2.34 2.30 1x9aA8 GLU 41 HG3 0.01 0.02 0.12 -0.04 2.34 2.45 1x9aA8 LEU 42 H 0.05 -0.05 -0.40 -0.55 8.37 7.42 1x9aA8 LEU 42 HA 0.02 -0.01 0.27 -0.75 4.35 3.88 1x9aA8 LEU 42 HB2 0.01 0.07 -0.12 -0.04 1.64 1.55 1x9aA8 LEU 42 HB3 0.05 -0.06 0.03 -0.04 1.64 1.62 1x9aA8 LEU 42 HG 0.08 -0.10 -0.05 -0.04 1.64 1.54 1x9aA8 LEU 42 HD13 0.03 0.03 -0.14 -0.04 0.93 0.80 1x9aA8 LEU 42 HD23 0.16 0.02 0.00 -0.04 0.89 1.04 1x9aA8 GLU 43 H -0.00 0.13 0.17 -0.55 8.60 8.36 1x9aA8 GLU 43 HA -0.01 0.19 0.83 -0.75 4.29 4.54 1x9aA8 GLU 43 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.09 1x9aA8 GLU 43 HB3 -0.01 0.00 -0.02 -0.04 1.99 1.91 1x9aA8 GLU 43 HG2 -0.01 0.03 -0.00 -0.04 2.34 2.32 1x9aA8 GLU 43 HG3 -0.00 0.18 -0.35 -0.04 2.34 2.13 1x9aA8 THR 44 H -0.03 0.27 0.10 -0.55 8.28 8.07 1x9aA8 THR 44 HA -0.03 0.22 0.88 -0.75 4.39 4.70 1x9aA8 THR 44 HB -0.04 0.04 -0.22 -0.04 4.32 4.05 1x9aA8 THR 44 HG23 -0.06 0.02 -0.11 -0.04 1.22 1.03 1x9aA8 PRO 45 HA -0.03 0.08 0.46 -0.51 4.44 4.43 1x9aA8 PRO 45 HB2 -0.03 -0.04 -0.23 -0.04 2.28 1.94 1x9aA8 PRO 45 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.02 1x9aA8 PRO 45 HG2 -0.02 0.05 0.05 -0.04 2.03 2.07 1x9aA8 PRO 45 HG3 -0.02 0.02 0.05 -0.04 2.03 2.03 1x9aA8 PRO 45 HD2 -0.03 0.18 0.15 -0.04 3.68 3.94 1x9aA8 PRO 45 HD3 -0.03 0.17 0.23 -0.04 3.65 3.99 1x9aA8 ALA 46 H -0.05 0.02 -0.39 -0.55 8.40 7.43 1x9aA8 ALA 46 HA -0.05 0.08 0.39 -0.75 4.34 4.00 1x9aA8 ALA 46 HB3 -0.06 0.01 -0.19 -0.04 1.41 1.13 1x9aA8 LYS 47 H -0.09 0.64 0.20 -0.55 8.42 8.61 1x9aA8 LYS 47 HA -0.26 0.09 0.53 -0.75 4.32 3.92 1x9aA8 LYS 47 HB2 -0.15 -0.04 0.27 -0.04 1.87 1.92 1x9aA8 LYS 47 HB3 -0.59 -0.04 0.00 -0.04 1.79 1.12 1x9aA8 LYS 47 HG2 -0.05 0.09 0.05 -0.04 1.46 1.50 1x9aA8 LYS 47 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1x9aA8 LYS 47 HD2 -0.06 -0.05 0.00 -0.04 1.69 1.55 1x9aA8 LYS 47 HD3 -0.09 0.08 -0.06 -0.04 1.68 1.57 1x9aA8 LYS 47 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.94 1x9aA8 LYS 47 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1x9aA8 VAL 48 H -0.30 0.26 0.24 -0.55 8.24 7.88 1x9aA8 VAL 48 HA -0.17 0.16 0.87 -0.75 4.13 4.23 1x9aA8 VAL 48 HB -0.10 0.03 -0.04 -0.04 2.12 1.97 1x9aA8 VAL 48 HG13 -0.10 0.02 0.16 -0.04 0.97 1.00 1x9aA8 VAL 48 HG23 -0.05 -0.02 -0.18 -0.04 0.95 0.67 1x9aA8 TYR 49 H 0.01 0.88 0.42 -0.55 8.29 9.04 1x9aA8 TYR 49 HA 0.01 0.34 0.97 -0.75 4.56 5.13 1x9aA8 TYR 49 HB2 0.13 -0.00 -0.01 -0.04 3.06 3.15 1x9aA8 TYR 49 HB3 0.13 -0.13 -0.08 -0.04 2.98 2.86 1x9aA8 TYR 49 HD2 0.04 0.05 -0.09 -0.04 7.15 7.11 1x9aA8 TYR 49 HE2 0.01 0.01 -0.08 -0.04 6.85 6.75 1x9aA8 ALA 50 H 0.11 0.38 0.27 -0.55 8.40 8.62 1x9aA8 ALA 50 HA -0.00 0.17 1.07 -0.75 4.34 4.83 1x9aA8 ALA 50 HB3 -0.13 0.02 -0.03 -0.04 1.41 1.23 1x9aA8 ILE 51 H -0.08 0.51 0.24 -0.55 8.25 8.37 1x9aA8 ILE 51 HA -0.08 0.07 0.43 -0.75 4.18 3.85 1x9aA8 ILE 51 HB -0.06 -0.06 0.25 -0.04 1.89 1.97 1x9aA8 ILE 51 HG12 -0.27 0.17 0.11 -0.04 1.49 1.46 1x9aA8 ILE 51 HG13 -0.26 -0.01 0.07 -0.04 1.21 0.97 1x9aA8 ILE 51 HG23 -0.07 -0.07 0.00 -0.04 0.93 0.75 1x9aA8 ILE 51 HD13 -0.93 0.01 -0.05 -0.04 0.88 -0.13 1x9aA8 LYS 52 H 0.04 0.62 0.46 -0.55 8.42 8.98 1x9aA8 LYS 52 HA 0.15 0.11 0.46 -0.75 4.32 4.29 1x9aA8 LYS 52 HB2 0.08 -0.09 0.14 -0.04 1.87 1.96 1x9aA8 LYS 52 HB3 0.09 0.01 -0.02 -0.04 1.79 1.83 1x9aA8 LYS 52 HG2 0.10 -0.01 -0.00 -0.04 1.46 1.51 1x9aA8 LYS 52 HG3 0.05 0.16 -0.10 -0.04 1.46 1.54 1x9aA8 LYS 52 HD2 0.06 0.12 -0.16 -0.04 1.69 1.66 1x9aA8 LYS 52 HD3 0.05 -0.10 -0.25 -0.04 1.68 1.35 1x9aA8 LYS 52 HE2 0.07 -0.05 -0.05 -0.04 2.99 2.92 1x9aA8 LYS 52 HE3 0.09 -0.02 -0.01 -0.04 2.99 3.01 1x9aA8 ASP 53 H 0.07 0.04 -0.00 -0.55 8.40 7.96 1x9aA8 ASP 53 HA 0.03 0.14 0.38 -0.75 4.63 4.42 1x9aA8 ASP 53 HB2 -0.01 -0.06 0.11 -0.04 2.71 2.71 1x9aA8 ASP 53 HB3 -0.05 0.12 0.04 -0.04 2.70 2.77 1x9aA8 ASP 54 H 0.02 0.01 -0.32 -0.55 8.40 7.56 1x9aA8 ASP 54 HA 0.01 0.12 0.33 -0.75 4.63 4.33 1x9aA8 ASP 54 HB2 -0.02 -0.02 0.11 -0.04 2.71 2.74 1x9aA8 ASP 54 HB3 0.01 0.11 0.15 -0.04 2.70 2.93 1x9aA8 PHE 55 H 0.16 0.42 -0.19 -0.55 8.34 8.17 1x9aA8 PHE 55 HA -0.05 0.06 0.31 -0.75 4.62 4.19 1x9aA8 PHE 55 HB2 -0.05 0.00 -0.01 -0.04 3.15 3.05 1x9aA8 PHE 55 HB3 -0.01 -0.00 0.09 -0.04 3.06 3.09 1x9aA8 PHE 55 HD2 -0.11 -0.05 -0.16 -0.04 7.28 6.92 1x9aA8 PHE 55 HE2 -0.24 -0.00 -0.45 -0.04 7.38 6.65 1x9aA8 PHE 55 HZ -0.10 0.07 -0.16 -0.04 7.32 7.10 1x9aA8 LEU 56 H 0.10 0.69 0.00 -0.55 8.37 8.62 1x9aA8 LEU 56 HA -0.18 0.13 0.37 -0.75 4.35 3.91 1x9aA8 LEU 56 HB2 0.03 0.15 0.14 -0.04 1.64 1.92 1x9aA8 LEU 56 HB3 -0.01 -0.00 0.04 -0.04 1.64 1.62 1x9aA8 LEU 56 HG 0.07 -0.06 0.02 -0.04 1.64 1.62 1x9aA8 LEU 56 HD13 0.02 0.06 0.11 -0.04 0.93 1.08 1x9aA8 LEU 56 HD23 0.25 -0.02 -0.00 -0.04 0.89 1.08 1x9aA8 ALA 57 H -0.02 0.31 -0.39 -0.55 8.40 7.76 1x9aA8 ALA 57 HA -0.04 0.05 0.42 -0.75 4.34 4.01 1x9aA8 ALA 57 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1x9aA8 ARG 58 H -0.08 0.29 -0.63 -0.55 8.46 7.50 1x9aA8 ARG 58 HA -0.03 0.07 0.53 -0.75 4.34 4.15 1x9aA8 ARG 58 HB2 0.12 0.16 0.04 -0.04 1.90 2.17 1x9aA8 ARG 58 HB3 0.17 -0.06 0.06 -0.04 1.80 1.93 1x9aA8 ARG 58 HG2 -0.01 0.21 0.07 -0.04 1.67 1.91 1x9aA8 ARG 58 HG3 -0.03 -0.09 0.01 -0.04 1.67 1.52 1x9aA8 ARG 58 HD2 0.04 -0.08 -0.06 -0.04 3.22 3.08 1x9aA8 ARG 58 HD3 0.04 0.04 -0.00 -0.04 3.22 3.26 1x9aA8 GLY 59 H -0.16 0.32 -0.40 -0.55 8.43 7.64 1x9aA8 GLY 59 HA2 -0.19 0.04 0.29 -0.51 4.01 3.64 1x9aA8 GLY 59 HA3 -0.31 0.12 0.73 -0.51 4.01 4.05 1x9aA8 TYR 60 H -0.27 0.12 0.11 -0.55 8.29 7.69 1x9aA8 TYR 60 HA -0.19 0.23 0.85 -0.75 4.56 4.69 1x9aA8 TYR 60 HB2 -1.41 0.05 -0.11 -0.04 3.06 1.54 1x9aA8 TYR 60 HB3 -0.46 -0.05 0.05 -0.04 2.98 2.48 1x9aA8 TYR 60 HD2 -0.28 0.00 -0.12 -0.04 7.15 6.72 1x9aA8 TYR 60 HE2 -0.09 -0.02 -0.08 -0.04 6.85 6.62 1x9aA8 SER 61 H 0.12 0.25 0.14 -0.55 8.46 8.42 1x9aA8 SER 61 HA 0.08 0.18 0.78 -0.75 4.49 4.78 1x9aA8 SER 61 HB2 0.07 0.02 0.02 -0.04 3.95 4.03 1x9aA8 SER 61 HB3 0.07 -0.07 0.10 -0.04 3.93 3.99 1x9aA8 GLU 62 H 0.17 0.20 0.15 -0.55 8.60 8.57 1x9aA8 GLU 62 HA 0.17 0.10 0.35 -0.75 4.29 4.16 1x9aA8 GLU 62 HB2 0.08 0.01 0.07 -0.04 2.09 2.21 1x9aA8 GLU 62 HB3 0.06 0.10 0.09 -0.04 1.99 2.20 1x9aA8 GLU 62 HG2 0.12 0.00 0.05 -0.04 2.34 2.47 1x9aA8 GLU 62 HG3 0.14 -0.06 0.11 -0.04 2.34 2.49 1x9aA8 GLU 63 H 0.10 -0.04 -0.43 -0.55 8.60 7.69 1x9aA8 GLU 63 HA 0.05 0.11 0.29 -0.75 4.29 3.99 1x9aA8 GLU 63 HB2 0.06 -0.01 -0.04 -0.04 2.09 2.06 1x9aA8 GLU 63 HB3 0.04 0.07 0.03 -0.04 1.99 2.09 1x9aA8 GLU 63 HG2 0.06 -0.15 0.03 -0.04 2.34 2.24 1x9aA8 GLU 63 HG3 0.04 0.04 0.00 -0.04 2.34 2.38 1x9aA8 ASP 64 H 0.13 0.26 -0.41 -0.55 8.40 7.84 1x9aA8 ASP 64 HA 0.06 0.16 0.62 -0.75 4.63 4.72 1x9aA8 ASP 64 HB2 0.12 -0.10 0.03 -0.04 2.71 2.72 1x9aA8 ASP 64 HB3 0.18 0.01 0.02 -0.04 2.70 2.87 1x9aA8 SER 65 H 0.07 0.16 -0.24 -0.55 8.46 7.90 1x9aA8 SER 65 HA -0.04 0.10 0.55 -0.75 4.49 4.34 1x9aA8 SER 65 HB2 -0.09 0.10 0.11 -0.04 3.95 4.04 1x9aA8 SER 65 HB3 -0.18 -0.03 0.09 -0.04 3.93 3.76 1x9aA8 LYS 66 H -0.04 0.46 0.34 -0.55 8.42 8.63 1x9aA8 LYS 66 HA -0.01 0.16 0.85 -0.75 4.32 4.56 1x9aA8 LYS 66 HB2 0.00 -0.00 0.01 -0.04 1.87 1.83 1x9aA8 LYS 66 HB3 -0.01 0.10 0.08 -0.04 1.79 1.92 1x9aA8 LYS 66 HG2 -0.01 -0.03 -0.05 -0.04 1.46 1.34 1x9aA8 LYS 66 HG3 -0.00 -0.07 0.08 -0.04 1.46 1.43 1x9aA8 LYS 66 HD2 0.01 -0.08 -0.01 -0.04 1.69 1.57 1x9aA8 LYS 66 HD3 0.01 0.13 -0.05 -0.04 1.68 1.73 1x9aA8 LYS 66 HE2 -0.00 0.01 -0.10 -0.04 2.99 2.86 1x9aA8 LYS 66 HE3 0.00 -0.08 -0.02 -0.04 2.99 2.85 1x9aA8 VAL 67 H -0.06 0.04 0.12 -0.55 8.24 7.79 1x9aA8 VAL 67 HA -0.03 0.24 0.80 -0.75 4.13 4.38 1x9aA8 VAL 67 HB -0.05 0.09 0.01 -0.04 2.12 2.13 1x9aA8 VAL 67 HG13 -0.03 0.02 -0.06 -0.04 0.97 0.86 1x9aA8 VAL 67 HG23 -0.09 -0.03 -0.15 -0.04 0.95 0.64 1x9aA8 PRO 68 HA 0.02 0.02 0.45 -0.51 4.44 4.43 1x9aA8 PRO 68 HB2 0.17 -0.01 0.08 -0.04 2.28 2.48 1x9aA8 PRO 68 HB3 0.08 -0.00 0.09 -0.04 2.02 2.14 1x9aA8 PRO 68 HG2 -0.01 0.05 0.16 -0.04 2.03 2.19 1x9aA8 PRO 68 HG3 0.01 0.04 0.11 -0.04 2.03 2.15 1x9aA8 PRO 68 HD2 -0.04 0.29 0.27 -0.04 3.68 4.16 1x9aA8 PRO 68 HD3 -0.03 0.17 0.29 -0.04 3.65 4.04 1x9aA8 LEU 69 H 0.02 0.16 0.23 -0.55 8.37 8.24 1x9aA8 LEU 69 HA 0.01 0.11 0.93 -0.75 4.35 4.65 1x9aA8 LEU 69 HB2 0.03 -0.03 0.17 -0.04 1.64 1.77 1x9aA8 LEU 69 HB3 0.03 -0.06 0.04 -0.04 1.64 1.61 1x9aA8 LEU 69 HG -0.02 -0.11 -0.02 -0.04 1.64 1.44 1x9aA8 LEU 69 HD13 -0.32 0.01 -0.15 -0.04 0.93 0.43 1x9aA8 LEU 69 HD23 -0.09 0.03 0.04 -0.04 0.89 0.84 1x9aA8 ILE 70 H 0.04 0.44 0.32 -0.55 8.25 8.50 1x9aA8 ILE 70 HA 0.01 0.23 0.92 -0.75 4.18 4.59 1x9aA8 ILE 70 HB -0.09 -0.11 0.11 -0.04 1.89 1.77 1x9aA8 ILE 70 HG12 0.02 -0.02 -0.41 -0.04 1.49 1.05 1x9aA8 ILE 70 HG13 -0.16 0.07 -0.22 -0.04 1.21 0.86 1x9aA8 ILE 70 HG23 -0.11 0.06 -0.22 -0.04 0.93 0.62 1x9aA8 ILE 70 HD13 0.10 0.07 -0.12 -0.04 0.88 0.88 1x9aA8 THR 71 H -0.02 0.18 0.20 -0.55 8.28 8.10 1x9aA8 THR 71 HA 0.08 0.11 0.82 -0.75 4.39 4.65 1x9aA8 THR 71 HB 0.02 -0.05 0.21 -0.04 4.32 4.45 1x9aA8 THR 71 HG23 0.04 0.06 0.01 -0.04 1.22 1.28 1x9aA8 TYR 72 H 0.36 0.21 0.24 -0.55 8.29 8.54 1x9aA8 TYR 72 HA 0.07 0.11 0.45 -0.75 4.56 4.43 1x9aA8 TYR 72 HB2 0.04 0.11 0.11 -0.04 3.06 3.28 1x9aA8 TYR 72 HB3 0.00 -0.03 0.19 -0.04 2.98 3.10 1x9aA8 TYR 72 HD2 0.02 -0.04 0.04 -0.04 7.15 7.13 1x9aA8 TYR 72 HE2 0.01 0.06 0.01 -0.04 6.85 6.89 1x9aA8 SER 73 H -0.62 0.04 -0.23 -0.55 8.46 7.10 1x9aA8 SER 73 HA -0.32 0.15 0.41 -0.75 4.49 3.97 1x9aA8 SER 73 HB2 -0.23 -0.03 0.05 -0.04 3.95 3.70 1x9aA8 SER 73 HB3 -0.23 0.11 0.04 -0.04 3.93 3.82 1x9aA8 GLU 74 H -0.09 0.10 -0.25 -0.55 8.60 7.81 1x9aA8 GLU 74 HA -0.08 0.14 0.46 -0.75 4.29 4.05 1x9aA8 GLU 74 HB2 -0.08 -0.02 0.09 -0.04 2.09 2.03 1x9aA8 GLU 74 HB3 -0.13 0.11 0.06 -0.04 1.99 1.99 1x9aA8 GLU 74 HG2 -0.07 0.08 -0.02 -0.04 2.34 2.28 1x9aA8 GLU 74 HG3 -0.07 -0.17 0.09 -0.04 2.34 2.15 1x9aA8 PHE 75 H 0.11 0.34 -0.20 -0.55 8.34 8.03 1x9aA8 PHE 75 HA -0.10 0.11 0.45 -0.75 4.62 4.33 1x9aA8 PHE 75 HB2 -0.01 -0.03 -0.01 -0.04 3.15 3.07 1x9aA8 PHE 75 HB3 0.02 0.07 0.09 -0.04 3.06 3.20 1x9aA8 PHE 75 HD2 0.01 0.01 -0.11 -0.04 7.28 7.15 1x9aA8 PHE 75 HE2 0.05 0.04 -0.09 -0.04 7.38 7.34 1x9aA8 PHE 75 HZ 0.04 0.03 -0.08 -0.04 7.32 7.27 1x9aA8 ILE 76 H 0.08 0.46 -0.15 -0.55 8.25 8.10 1x9aA8 ILE 76 HA -0.07 0.07 0.52 -0.75 4.18 3.95 1x9aA8 ILE 76 HB -0.00 0.12 0.15 -0.04 1.89 2.11 1x9aA8 ILE 76 HG12 0.06 -0.00 0.01 -0.04 1.49 1.52 1x9aA8 ILE 76 HG13 0.05 0.00 0.03 -0.04 1.21 1.25 1x9aA8 ILE 76 HG23 -0.02 0.00 -0.16 -0.04 0.93 0.71 1x9aA8 ILE 76 HD13 0.19 -0.02 0.01 -0.04 0.88 1.03 1x9aA8 ASP 77 H -0.06 0.26 -0.29 -0.55 8.40 7.76 1x9aA8 ASP 77 HA -0.05 0.02 0.29 -0.75 4.63 4.13 1x9aA8 ASP 77 HB2 -0.07 0.05 0.23 -0.04 2.71 2.87 1x9aA8 ASP 77 HB3 -0.08 0.08 -0.01 -0.04 2.70 2.66 1x9aA8 LEU 78 H -0.14 0.55 -0.30 -0.55 8.37 7.93 1x9aA8 LEU 78 HA -0.08 0.03 0.49 -0.75 4.35 4.05 1x9aA8 LEU 78 HB2 -0.16 -0.01 0.07 -0.04 1.64 1.50 1x9aA8 LEU 78 HB3 -0.26 0.11 0.19 -0.04 1.64 1.64 1x9aA8 LEU 78 HG -0.22 0.05 -0.45 -0.04 1.64 0.98 1x9aA8 LEU 78 HD13 0.02 -0.01 -0.11 -0.04 0.93 0.79 1x9aA8 LEU 78 HD23 -0.34 -0.00 -0.04 -0.04 0.89 0.46 1x9aA8 LEU 79 H -0.21 0.40 -0.22 -0.55 8.37 7.79 1x9aA8 LEU 79 HA -0.12 0.05 0.32 -0.75 4.35 3.85 1x9aA8 LEU 79 HB2 -0.21 0.09 0.20 -0.04 1.64 1.68 1x9aA8 LEU 79 HB3 -0.10 0.00 0.00 -0.04 1.64 1.50 1x9aA8 LEU 79 HG -0.10 -0.00 0.06 -0.04 1.64 1.56 1x9aA8 LEU 79 HD13 -0.28 0.01 -0.04 -0.04 0.93 0.57 1x9aA8 LEU 79 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.67 1x9aA8 GLU 80 H -0.08 0.33 -0.61 -0.55 8.60 7.69 1x9aA8 GLU 80 HA -0.05 0.10 0.51 -0.75 4.29 4.10 1x9aA8 GLU 80 HB2 -0.04 0.18 0.07 -0.04 2.09 2.26 1x9aA8 GLU 80 HB3 -0.03 -0.09 0.00 -0.04 1.99 1.82 1x9aA8 GLU 80 HG2 -0.05 -0.01 -0.03 -0.04 2.34 2.21 1x9aA8 GLU 80 HG3 -0.05 0.14 -0.08 -0.04 2.34 2.31 1x9aA8 GLY 81 H -0.04 0.30 -0.78 -0.55 8.43 7.37 1x9aA8 GLY 81 HA2 -0.01 0.04 0.28 -0.51 4.01 3.80 1x9aA8 GLY 81 HA3 -0.00 0.20 0.73 -0.51 4.01 4.44 1x9aA8 GLU 82 H -0.03 0.25 -0.10 -0.55 8.60 8.18 1x9aA8 GLU 82 HA -0.02 0.01 0.35 -0.75 4.29 3.88 1x9aA8 GLU 82 HB2 0.01 0.01 -0.12 -0.04 2.09 1.94 1x9aA8 GLU 82 HB3 0.01 0.17 0.21 -0.04 1.99 2.34 1x9aA8 GLU 82 HG2 0.03 -0.00 0.01 -0.04 2.34 2.34 1x9aA8 GLU 82 HG3 0.03 -0.07 0.07 -0.04 2.34 2.32 1x9aA8 GLU 83 H 0.01 0.47 -1.21 -0.55 8.60 7.33 1x9aA8 GLU 83 HA 0.02 0.07 0.63 -0.75 4.29 4.25 1x9aA8 GLU 83 HB2 0.02 -0.00 0.08 -0.04 2.09 2.14 1x9aA8 GLU 83 HB3 0.03 0.10 0.01 -0.04 1.99 2.10 1x9aA8 GLU 83 HG2 0.04 0.03 -0.08 -0.04 2.34 2.29 1x9aA8 GLU 83 HG3 0.01 -0.06 0.07 -0.04 2.34 2.32 1x9aA8 LYS 84 H 0.02 -0.06 -0.50 -0.55 8.42 7.33 1x9aA8 LYS 84 HA 0.02 0.03 0.12 -0.75 4.32 3.73 1x9aA8 LYS 84 HB2 0.02 0.09 -0.56 -0.04 1.87 1.38 1x9aA8 LYS 84 HB3 0.07 -0.03 0.19 -0.04 1.79 1.97 1x9aA8 LYS 84 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.45 1x9aA8 LYS 84 HG3 0.01 0.00 -0.02 -0.04 1.46 1.41 1x9aA8 LYS 84 HD2 0.05 -0.07 0.12 -0.04 1.69 1.75 1x9aA8 LYS 84 HD3 0.01 0.07 0.06 -0.04 1.68 1.78 1x9aA8 LYS 84 HE2 -0.02 0.01 0.00 -0.04 2.99 2.94 1x9aA8 LYS 84 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 1x9aA8 PHE 85 H 0.11 0.04 0.10 -0.55 8.34 8.04 1x9aA8 PHE 85 HA -0.01 -0.07 0.41 -0.75 4.62 4.19 1x9aA8 PHE 85 HB2 -0.01 -0.01 -0.01 -0.04 3.15 3.08 1x9aA8 PHE 85 HB3 -0.01 0.27 0.27 -0.04 3.06 3.55 1x9aA8 PHE 85 HD2 -0.01 0.03 0.05 -0.04 7.28 7.31 1x9aA8 PHE 85 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.30 1x9aA8 PHE 85 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 1x9aA8 ILE 86 H -0.12 0.09 0.09 -0.55 8.25 7.75 1x9aA8 ILE 86 HA -0.24 0.31 0.84 -0.75 4.18 4.34 1x9aA8 ILE 86 HB -0.08 -0.01 -0.01 -0.04 1.89 1.75 1x9aA8 ILE 86 HG12 -0.07 -0.04 0.01 -0.04 1.49 1.35 1x9aA8 ILE 86 HG13 -0.11 -0.02 0.13 -0.04 1.21 1.17 1x9aA8 ILE 86 HG23 -0.09 -0.02 -0.15 -0.04 0.93 0.63 1x9aA8 ILE 86 HD13 -0.07 0.03 0.05 -0.04 0.88 0.84 1x9aA8 GLY 87 H -0.42 0.00 -0.07 -0.55 8.43 7.40 1x9aA8 GLY 87 HA2 -0.39 0.08 0.11 -0.51 4.01 3.30 1x9aA8 GLY 87 HA3 -0.22 0.30 0.72 -0.51 4.01 4.30