============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 8 1.000 151.042 2.202 -2.230 -99.200 -91.000 HIS 10 0.900 154.293 10.168 -7.778 -99.200 -91.000 PHE 19 1.000 148.144 -3.730 -2.261 -99.200 -91.000 TYR 25 0.840 159.688 -4.064 -0.790 -99.200 -91.000 HIS 30 0.900 155.493 -7.201 -10.804 -99.200 -91.000 PHE 36 1.000 153.245 6.035 -8.891 -99.200 -91.000 HIS 43 0.900 162.434 6.700 0.221 -99.200 -91.000 TYR 44 0.840 157.184 2.777 8.553 -99.200 -91.000 HIS 88 0.900 170.574 -6.152 -16.529 -99.200 -91.000 HIS 89 0.900 171.385 -9.084 -11.084 -99.200 -91.000 HIS 90 0.900 164.519 -2.404 -10.992 -99.200 -91.000 HIS 91 0.900 164.653 -5.867 -5.051 -99.200 -91.000 HIS 92 0.900 163.291 -13.060 -10.085 -99.200 -91.000 HIS 93 0.900 163.067 -7.806 -15.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pphA9 GLN 1 HA 0.02 -0.04 0.10 -0.75 4.36 3.68 2pphA9 GLN 1 HB2 0.01 -0.14 0.09 -0.04 2.15 2.07 2pphA9 GLN 1 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 2pphA9 GLN 1 HG2 0.01 0.04 -0.13 -0.04 2.40 2.28 2pphA9 GLN 1 HG3 0.01 -0.04 -0.13 -0.04 2.39 2.19 2pphA9 GLN 1 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2pphA9 GLN 1 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 2pphA9 SER 2 H 0.02 0.05 0.06 -0.55 8.46 8.04 2pphA9 SER 2 HA 0.03 -0.15 0.44 -0.75 4.49 4.06 2pphA9 SER 2 HB2 0.02 0.31 0.30 -0.04 3.95 4.54 2pphA9 SER 2 HB3 0.03 0.04 0.19 -0.04 3.93 4.15 2pphA9 ASP 3 H 0.04 0.04 -0.01 -0.55 8.40 7.92 2pphA9 ASP 3 HA 0.05 0.13 0.33 -0.75 4.63 4.39 2pphA9 ASP 3 HB2 0.02 -0.04 0.03 -0.04 2.71 2.69 2pphA9 ASP 3 HB3 0.02 0.21 -0.09 -0.04 2.70 2.80 2pphA9 VAL 4 H 0.09 0.46 0.25 -0.55 8.24 8.50 2pphA9 VAL 4 HA 0.06 0.16 0.71 -0.75 4.13 4.30 2pphA9 VAL 4 HB 0.12 -0.02 0.09 -0.04 2.12 2.26 2pphA9 VAL 4 HG13 0.06 0.03 -0.12 -0.04 0.97 0.90 2pphA9 VAL 4 HG23 0.05 -0.02 0.02 -0.04 0.95 0.97 2pphA9 ARG 5 H 0.06 0.27 0.21 -0.55 8.46 8.44 2pphA9 ARG 5 HA 0.07 0.14 0.81 -0.75 4.34 4.60 2pphA9 ARG 5 HB2 0.04 0.05 0.10 -0.04 1.90 2.05 2pphA9 ARG 5 HB3 0.04 0.01 0.17 -0.04 1.80 1.98 2pphA9 ARG 5 HG2 0.04 -0.01 -0.16 -0.04 1.67 1.50 2pphA9 ARG 5 HG3 0.03 -0.01 -0.10 -0.04 1.67 1.54 2pphA9 ARG 5 HD2 0.02 0.03 -0.03 -0.04 3.22 3.20 2pphA9 ARG 5 HD3 0.02 -0.02 -0.08 -0.04 3.22 3.10 2pphA9 ILE 6 H 0.17 0.51 0.29 -0.55 8.25 8.66 2pphA9 ILE 6 HA 0.05 -0.05 0.96 -0.75 4.18 4.38 2pphA9 ILE 6 HB 0.39 0.05 0.10 -0.04 1.89 2.39 2pphA9 ILE 6 HG12 0.09 -0.02 -0.16 -0.04 1.49 1.36 2pphA9 ILE 6 HG13 0.27 0.07 -0.14 -0.04 1.21 1.37 2pphA9 ILE 6 HG23 -0.25 -0.00 -0.15 -0.04 0.93 0.49 2pphA9 ILE 6 HD13 0.13 -0.01 -0.09 -0.04 0.88 0.86 2pphA9 LYS 7 H -0.01 0.20 0.29 -0.55 8.42 8.35 2pphA9 LYS 7 HA 0.12 0.29 1.02 -0.75 4.32 5.00 2pphA9 LYS 7 HB2 0.01 -0.02 0.18 -0.04 1.87 2.00 2pphA9 LYS 7 HB3 0.04 0.03 0.03 -0.04 1.79 1.85 2pphA9 LYS 7 HG2 0.06 0.07 -0.01 -0.04 1.46 1.54 2pphA9 LYS 7 HG3 0.04 -0.05 -0.08 -0.04 1.46 1.33 2pphA9 LYS 7 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.61 2pphA9 LYS 7 HD3 0.04 0.02 -0.04 -0.04 1.68 1.65 2pphA9 LYS 7 HE2 0.04 -0.02 -0.08 -0.04 2.99 2.89 2pphA9 LYS 7 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 2pphA9 PHE 8 H 0.34 0.39 0.29 -0.55 8.34 8.81 2pphA9 PHE 8 HA 0.10 0.17 0.79 -0.75 4.62 4.93 2pphA9 PHE 8 HB2 0.11 -0.03 0.05 -0.04 3.15 3.24 2pphA9 PHE 8 HB3 0.16 0.01 -0.08 -0.04 3.06 3.12 2pphA9 PHE 8 HD2 0.13 0.06 -0.11 -0.04 7.28 7.32 2pphA9 PHE 8 HE2 0.23 -0.00 -0.12 -0.04 7.38 7.45 2pphA9 PHE 8 HZ 0.09 -0.05 -0.11 -0.04 7.32 7.21 2pphA9 GLU 9 H 0.20 0.29 0.30 -0.55 8.60 8.84 2pphA9 GLU 9 HA 0.15 0.48 1.07 -0.75 4.29 5.24 2pphA9 GLU 9 HB2 0.06 0.04 -0.07 -0.04 2.09 2.08 2pphA9 GLU 9 HB3 0.07 -0.08 0.20 -0.04 1.99 2.13 2pphA9 GLU 9 HG2 0.03 -0.10 -0.08 -0.04 2.34 2.15 2pphA9 GLU 9 HG3 0.06 -0.05 -0.09 -0.04 2.34 2.22 2pphA9 HIS 10 H 0.16 0.61 0.12 -0.55 8.41 8.75 2pphA9 HIS 10 HA -0.02 0.16 0.85 -0.75 4.63 4.87 2pphA9 HIS 10 HB2 0.07 0.02 -0.22 -0.04 3.26 3.09 2pphA9 HIS 10 HB3 0.12 0.01 0.03 -0.04 3.20 3.32 2pphA9 HIS 10 HD2 -0.23 0.20 0.08 -0.04 6.97 6.98 2pphA9 HIS 10 HE1 -0.05 0.03 -0.05 -0.04 7.75 7.64 2pphA9 ASN 11 H -0.13 0.24 0.15 -0.55 8.53 8.24 2pphA9 ASN 11 HA -0.14 0.05 0.35 -0.75 4.76 4.27 2pphA9 ASN 11 HB2 -0.35 0.12 -0.28 -0.04 2.88 2.33 2pphA9 ASN 11 HB3 -0.14 0.02 0.28 -0.04 2.79 2.92 2pphA9 ASN 11 HD21 -0.19 0.03 0.00 -0.04 7.03 6.83 2pphA9 ASN 11 HD22 -0.17 0.01 0.01 -0.04 7.74 7.54 2pphA9 GLY 12 H -0.02 0.03 -0.28 -0.55 8.43 7.62 2pphA9 GLY 12 HA2 -0.00 -0.00 0.26 -0.51 4.01 3.75 2pphA9 GLY 12 HA3 -0.01 0.16 0.58 -0.51 4.01 4.23 2pphA9 GLU 13 H 0.02 0.38 -0.62 -0.55 8.60 7.84 2pphA9 GLU 13 HA 0.04 0.08 0.54 -0.75 4.29 4.19 2pphA9 GLU 13 HB2 0.11 0.09 0.11 -0.04 2.09 2.37 2pphA9 GLU 13 HB3 0.08 0.01 0.05 -0.04 1.99 2.10 2pphA9 GLU 13 HG2 0.03 -0.03 -0.00 -0.04 2.34 2.30 2pphA9 GLU 13 HG3 0.01 0.11 0.03 -0.04 2.34 2.46 2pphA9 ARG 14 H 0.06 0.15 0.21 -0.55 8.46 8.33 2pphA9 ARG 14 HA 0.10 0.34 1.06 -0.75 4.34 5.09 2pphA9 ARG 14 HB2 0.04 -0.01 0.06 -0.04 1.90 1.95 2pphA9 ARG 14 HB3 0.05 -0.03 -0.05 -0.04 1.80 1.73 2pphA9 ARG 14 HG2 0.06 -0.01 -0.01 -0.04 1.67 1.66 2pphA9 ARG 14 HG3 0.06 0.07 -0.01 -0.04 1.67 1.74 2pphA9 ARG 14 HD2 0.03 0.02 -0.06 -0.04 3.22 3.17 2pphA9 ARG 14 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 2pphA9 ARG 15 H 0.14 0.53 0.32 -0.55 8.46 8.90 2pphA9 ARG 15 HA 0.07 0.15 0.88 -0.75 4.34 4.69 2pphA9 ARG 15 HB2 0.17 0.02 -0.15 -0.04 1.90 1.89 2pphA9 ARG 15 HB3 0.15 -0.05 -0.08 -0.04 1.80 1.77 2pphA9 ARG 15 HG2 -0.02 0.01 -0.04 -0.04 1.67 1.58 2pphA9 ARG 15 HG3 0.03 0.05 0.10 -0.04 1.67 1.82 2pphA9 ARG 15 HD2 0.12 -0.02 -0.20 -0.04 3.22 3.07 2pphA9 ARG 15 HD3 -0.05 -0.01 -0.10 -0.04 3.22 3.02 2pphA9 ILE 16 H 0.04 0.21 0.15 -0.55 8.25 8.10 2pphA9 ILE 16 HA 0.09 0.20 0.99 -0.75 4.18 4.70 2pphA9 ILE 16 HB 0.01 0.00 0.12 -0.04 1.89 1.99 2pphA9 ILE 16 HG12 0.04 0.05 -0.15 -0.04 1.49 1.39 2pphA9 ILE 16 HG13 0.04 -0.08 -0.23 -0.04 1.21 0.90 2pphA9 ILE 16 HG23 0.02 -0.00 -0.14 -0.04 0.93 0.77 2pphA9 ILE 16 HD13 0.02 0.01 -0.05 -0.04 0.88 0.82 2pphA9 ILE 17 H 0.10 0.44 0.19 -0.55 8.25 8.43 2pphA9 ILE 17 HA -0.11 0.12 0.84 -0.75 4.18 4.27 2pphA9 ILE 17 HB 0.09 -0.00 0.04 -0.04 1.89 1.97 2pphA9 ILE 17 HG12 -0.10 0.13 -0.17 -0.04 1.49 1.31 2pphA9 ILE 17 HG13 0.04 -0.14 -0.62 -0.04 1.21 0.45 2pphA9 ILE 17 HG23 -0.53 0.02 -0.09 -0.04 0.93 0.29 2pphA9 ILE 17 HD13 -0.24 -0.01 -0.11 -0.04 0.88 0.48 2pphA9 ALA 18 H -0.18 0.16 0.13 -0.55 8.40 7.96 2pphA9 ALA 18 HA -0.03 0.18 0.78 -0.75 4.34 4.51 2pphA9 ALA 18 HB3 -0.05 0.01 -0.02 -0.04 1.41 1.31 2pphA9 PHE 19 H 0.11 0.66 0.26 -0.55 8.34 8.81 2pphA9 PHE 19 HA 0.03 0.16 0.90 -0.75 4.62 4.96 2pphA9 PHE 19 HB2 0.06 0.03 0.07 -0.04 3.15 3.26 2pphA9 PHE 19 HB3 0.04 -0.04 -0.13 -0.04 3.06 2.89 2pphA9 PHE 19 HD2 0.09 0.01 -0.05 -0.04 7.28 7.29 2pphA9 PHE 19 HE2 0.20 0.01 -0.08 -0.04 7.38 7.46 2pphA9 PHE 19 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 2pphA9 SER 20 H 0.17 0.18 0.06 -0.55 8.46 8.32 2pphA9 SER 20 HA 0.07 0.10 0.33 -0.75 4.49 4.23 2pphA9 SER 20 HB2 0.04 0.19 0.10 -0.04 3.95 4.24 2pphA9 SER 20 HB3 0.05 -0.03 0.08 -0.04 3.93 3.99 2pphA9 ARG 21 H 0.06 -0.06 0.02 -0.55 8.46 7.93 2pphA9 ARG 21 HA 0.04 -0.11 0.24 -0.75 4.34 3.76 2pphA9 ARG 21 HB2 0.03 -0.03 0.15 -0.04 1.90 2.01 2pphA9 ARG 21 HB3 0.02 0.05 0.07 -0.04 1.80 1.91 2pphA9 ARG 21 HG2 0.04 -0.07 0.05 -0.04 1.67 1.65 2pphA9 ARG 21 HG3 0.04 -0.05 0.09 -0.04 1.67 1.72 2pphA9 ARG 21 HD2 0.02 0.05 0.04 -0.04 3.22 3.29 2pphA9 ARG 21 HD3 0.02 -0.01 0.04 -0.04 3.22 3.23 2pphA9 PRO 22 HA 0.02 -0.04 0.37 -0.51 4.44 4.28 2pphA9 PRO 22 HB2 0.00 0.00 -0.08 -0.04 2.28 2.17 2pphA9 PRO 22 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2pphA9 PRO 22 HG2 0.01 -0.00 0.12 -0.04 2.03 2.12 2pphA9 PRO 22 HG3 0.01 0.04 0.08 -0.04 2.03 2.11 2pphA9 PRO 22 HD2 0.02 0.14 0.25 -0.04 3.68 4.04 2pphA9 PRO 22 HD3 0.01 0.10 0.21 -0.04 3.65 3.93 2pphA9 VAL 23 H 0.01 0.09 0.08 -0.55 8.24 7.87 2pphA9 VAL 23 HA -0.02 0.18 0.60 -0.75 4.13 4.13 2pphA9 VAL 23 HB 0.01 0.04 -0.12 -0.04 2.12 2.02 2pphA9 VAL 23 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.91 2pphA9 VAL 23 HG23 -0.25 0.00 -0.18 -0.04 0.95 0.49 2pphA9 LYS 24 H -0.05 0.23 0.18 -0.55 8.42 8.23 2pphA9 LYS 24 HA 0.01 0.17 0.80 -0.75 4.32 4.55 2pphA9 LYS 24 HB2 -0.02 0.11 0.16 -0.04 1.87 2.07 2pphA9 LYS 24 HB3 0.00 -0.20 0.03 -0.04 1.79 1.58 2pphA9 LYS 24 HG2 -0.00 -0.00 0.03 -0.04 1.46 1.44 2pphA9 LYS 24 HG3 -0.00 0.03 -0.05 -0.04 1.46 1.41 2pphA9 LYS 24 HD2 -0.00 0.05 -0.08 -0.04 1.69 1.62 2pphA9 LYS 24 HD3 -0.01 0.10 0.01 -0.04 1.68 1.74 2pphA9 LYS 24 HE2 -0.01 -0.07 0.01 -0.04 2.99 2.88 2pphA9 LYS 24 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2pphA9 TYR 25 H 0.11 0.19 0.17 -0.55 8.29 8.21 2pphA9 TYR 25 HA -0.03 0.14 0.36 -0.75 4.56 4.28 2pphA9 TYR 25 HB2 -0.02 0.02 0.05 -0.04 3.06 3.06 2pphA9 TYR 25 HB3 -0.01 -0.05 0.07 -0.04 2.98 2.95 2pphA9 TYR 25 HD2 0.03 -0.01 -0.18 -0.04 7.15 6.96 2pphA9 TYR 25 HE2 0.12 0.05 -0.06 -0.04 6.85 6.92 2pphA9 GLU 26 H 0.12 0.06 -0.09 -0.55 8.60 8.14 2pphA9 GLU 26 HA 0.10 0.14 0.40 -0.75 4.29 4.17 2pphA9 GLU 26 HB2 0.03 -0.09 0.10 -0.04 2.09 2.09 2pphA9 GLU 26 HB3 0.02 0.13 -0.04 -0.04 1.99 2.06 2pphA9 GLU 26 HG2 0.13 0.17 0.08 -0.04 2.34 2.68 2pphA9 GLU 26 HG3 0.11 -0.12 0.05 -0.04 2.34 2.33 2pphA9 ASP 27 H -0.03 0.00 -0.37 -0.55 8.40 7.46 2pphA9 ASP 27 HA -0.03 0.13 0.46 -0.75 4.63 4.43 2pphA9 ASP 27 HB2 -0.03 -0.02 0.10 -0.04 2.71 2.71 2pphA9 ASP 27 HB3 -0.08 0.05 0.12 -0.04 2.70 2.75 2pphA9 VAL 28 H -0.15 0.47 -0.10 -0.55 8.24 7.90 2pphA9 VAL 28 HA -0.24 0.07 0.38 -0.75 4.13 3.59 2pphA9 VAL 28 HB -0.23 0.03 0.09 -0.04 2.12 1.97 2pphA9 VAL 28 HG13 0.04 -0.00 -0.10 -0.04 0.97 0.86 2pphA9 VAL 28 HG23 -0.37 -0.03 -0.09 -0.04 0.95 0.43 2pphA9 GLU 29 H -0.23 0.60 -0.09 -0.55 8.60 8.33 2pphA9 GLU 29 HA -0.07 0.04 0.41 -0.75 4.29 3.92 2pphA9 GLU 29 HB2 -0.09 -0.02 0.06 -0.04 2.09 2.00 2pphA9 GLU 29 HB3 -0.50 0.00 0.10 -0.04 1.99 1.56 2pphA9 GLU 29 HG2 -0.08 0.02 0.24 -0.04 2.34 2.49 2pphA9 GLU 29 HG3 0.06 0.09 -0.11 -0.04 2.34 2.34 2pphA9 HIS 30 H 0.08 0.37 -0.40 -0.55 8.41 7.92 2pphA9 HIS 30 HA -0.02 0.00 0.38 -0.75 4.63 4.24 2pphA9 HIS 30 HB2 -0.01 0.26 0.26 -0.04 3.26 3.73 2pphA9 HIS 30 HB3 -0.00 0.02 0.06 -0.04 3.20 3.23 2pphA9 HIS 30 HD2 0.04 0.07 0.03 -0.04 6.97 7.07 2pphA9 HIS 30 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 2pphA9 LYS 31 H 0.07 0.46 -0.15 -0.55 8.42 8.25 2pphA9 LYS 31 HA -0.01 0.04 0.42 -0.75 4.32 4.01 2pphA9 LYS 31 HB2 0.11 0.05 0.13 -0.04 1.87 2.12 2pphA9 LYS 31 HB3 0.04 0.08 0.07 -0.04 1.79 1.94 2pphA9 LYS 31 HG2 -0.09 -0.00 -0.08 -0.04 1.46 1.25 2pphA9 LYS 31 HG3 -0.04 -0.03 0.07 -0.04 1.46 1.42 2pphA9 LYS 31 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 2pphA9 LYS 31 HD3 0.21 0.01 -0.01 -0.04 1.68 1.85 2pphA9 LYS 31 HE2 -0.11 -0.00 -0.03 -0.04 2.99 2.80 2pphA9 LYS 31 HE3 -0.10 -0.01 -0.01 -0.04 2.99 2.84 2pphA9 VAL 32 H -0.03 0.40 -0.23 -0.55 8.24 7.82 2pphA9 VAL 32 HA -0.14 0.02 0.40 -0.75 4.13 3.67 2pphA9 VAL 32 HB 0.05 0.09 0.14 -0.04 2.12 2.36 2pphA9 VAL 32 HG13 0.30 -0.01 -0.09 -0.04 0.97 1.13 2pphA9 VAL 32 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.88 2pphA9 THR 33 H -0.04 0.69 -0.07 -0.55 8.28 8.31 2pphA9 THR 33 HA 0.01 0.28 0.47 -0.75 4.39 4.40 2pphA9 THR 33 HB -0.17 0.07 0.04 -0.04 4.32 4.23 2pphA9 THR 33 HG23 -0.14 -0.03 -0.29 -0.04 1.22 0.71 2pphA9 THR 34 H -0.11 0.49 -0.23 -0.55 8.28 7.88 2pphA9 THR 34 HA -0.10 0.04 0.47 -0.75 4.39 4.05 2pphA9 THR 34 HB -0.09 0.04 0.11 -0.04 4.32 4.34 2pphA9 THR 34 HG23 -0.07 -0.02 -0.03 -0.04 1.22 1.07 2pphA9 VAL 35 H -0.17 0.62 -0.02 -0.55 8.24 8.13 2pphA9 VAL 35 HA -0.20 0.02 0.40 -0.75 4.13 3.60 2pphA9 VAL 35 HB -0.30 0.01 0.12 -0.04 2.12 1.91 2pphA9 VAL 35 HG13 -0.84 0.01 0.10 -0.04 0.97 0.20 2pphA9 VAL 35 HG23 -0.48 -0.02 -0.04 -0.04 0.95 0.37 2pphA9 PHE 36 H -0.19 0.47 -0.13 -0.55 8.34 7.94 2pphA9 PHE 36 HA -0.07 0.09 0.55 -0.75 4.62 4.44 2pphA9 PHE 36 HB2 -0.11 0.13 0.06 -0.04 3.15 3.19 2pphA9 PHE 36 HB3 -0.11 -0.06 0.00 -0.04 3.06 2.85 2pphA9 PHE 36 HD2 -0.15 0.11 -0.01 -0.04 7.28 7.19 2pphA9 PHE 36 HE2 -0.14 -0.03 -0.08 -0.04 7.38 7.09 2pphA9 PHE 36 HZ -0.13 -0.04 -0.14 -0.04 7.32 6.98 2pphA9 GLY 37 H -0.00 0.15 -0.53 -0.55 8.43 7.51 2pphA9 GLY 37 HA2 -0.02 0.02 0.35 -0.51 4.01 3.85 2pphA9 GLY 37 HA3 0.01 0.01 0.44 -0.51 4.01 3.96 2pphA9 GLN 38 H 0.05 0.26 -0.04 -0.55 8.47 8.20 2pphA9 GLN 38 HA 0.02 0.09 0.48 -0.75 4.36 4.19 2pphA9 GLN 38 HB2 0.03 -0.02 -0.02 -0.04 2.15 2.10 2pphA9 GLN 38 HB3 0.04 0.17 -0.12 -0.04 2.02 2.06 2pphA9 GLN 38 HG2 0.08 -0.09 -0.34 -0.04 2.40 2.01 2pphA9 GLN 38 HG3 -0.00 -0.09 -0.30 -0.04 2.39 1.95 2pphA9 GLN 38 HE21 -0.05 -0.11 -0.11 -0.04 6.97 6.67 2pphA9 GLN 38 HE22 0.07 -0.02 -0.04 -0.04 7.69 7.66 2pphA9 PRO 39 HA -0.04 0.04 0.44 -0.51 4.44 4.37 2pphA9 PRO 39 HB2 0.16 -0.02 -0.02 -0.04 2.28 2.37 2pphA9 PRO 39 HB3 -0.05 -0.01 0.03 -0.04 2.02 1.95 2pphA9 PRO 39 HG2 0.11 -0.01 0.16 -0.04 2.03 2.25 2pphA9 PRO 39 HG3 0.28 0.06 0.07 -0.04 2.03 2.39 2pphA9 PRO 39 HD2 0.06 0.15 0.19 -0.04 3.68 4.04 2pphA9 PRO 39 HD3 0.06 0.14 0.13 -0.04 3.65 3.94 2pphA9 LEU 40 H 0.02 0.23 0.17 -0.55 8.37 8.24 2pphA9 LEU 40 HA 0.03 0.14 0.88 -0.75 4.35 4.65 2pphA9 LEU 40 HB2 0.04 0.01 0.00 -0.04 1.64 1.65 2pphA9 LEU 40 HB3 0.00 -0.04 -0.12 -0.04 1.64 1.44 2pphA9 LEU 40 HG -0.10 -0.04 -0.42 -0.04 1.64 1.03 2pphA9 LEU 40 HD13 -0.04 0.00 -0.35 -0.04 0.93 0.50 2pphA9 LEU 40 HD23 -0.65 -0.01 -0.24 -0.04 0.89 -0.06 2pphA9 ASP 41 H 0.10 0.49 0.37 -0.55 8.40 8.80 2pphA9 ASP 41 HA 0.08 0.06 0.55 -0.75 4.63 4.57 2pphA9 ASP 41 HB2 0.10 -0.04 0.14 -0.04 2.71 2.87 2pphA9 ASP 41 HB3 0.08 -0.01 -0.00 -0.04 2.70 2.72 2pphA9 LEU 42 H 0.12 0.18 0.18 -0.55 8.37 8.31 2pphA9 LEU 42 HA 0.13 0.19 0.61 -0.75 4.35 4.53 2pphA9 LEU 42 HB2 0.25 -0.01 0.24 -0.04 1.64 2.07 2pphA9 LEU 42 HB3 0.13 -0.01 0.02 -0.04 1.64 1.74 2pphA9 LEU 42 HG 0.04 0.08 -0.01 -0.04 1.64 1.71 2pphA9 LEU 42 HD13 -0.25 -0.02 -0.04 -0.04 0.93 0.58 2pphA9 LEU 42 HD23 0.15 0.02 -0.12 -0.04 0.89 0.90 2pphA9 HIS 43 H 0.23 0.74 0.35 -0.55 8.41 9.19 2pphA9 HIS 43 HA 0.09 0.04 0.78 -0.75 4.63 4.79 2pphA9 HIS 43 HB2 0.04 0.13 0.22 -0.04 3.26 3.61 2pphA9 HIS 43 HB3 0.04 -0.02 -0.05 -0.04 3.20 3.12 2pphA9 HIS 43 HD2 0.03 -0.01 -0.15 -0.04 6.97 6.81 2pphA9 HIS 43 HE1 0.03 -0.02 -0.10 -0.04 7.75 7.62 2pphA9 TYR 44 H 0.18 0.63 0.41 -0.55 8.29 8.96 2pphA9 TYR 44 HA 0.03 0.27 1.04 -0.75 4.56 5.14 2pphA9 TYR 44 HB2 0.02 -0.02 -0.01 -0.04 3.06 3.00 2pphA9 TYR 44 HB3 0.01 -0.04 0.12 -0.04 2.98 3.04 2pphA9 TYR 44 HD2 0.00 -0.04 -0.09 -0.04 7.15 6.98 2pphA9 TYR 44 HE2 -0.00 -0.04 -0.06 -0.04 6.85 6.70 2pphA9 MET 45 H -0.31 0.34 0.16 -0.55 8.47 8.12 2pphA9 MET 45 HA -0.09 0.14 1.05 -0.75 4.52 4.86 2pphA9 MET 45 HB2 -0.08 0.01 -0.03 -0.04 2.15 2.01 2pphA9 MET 45 HB3 -0.09 0.05 -0.19 -0.04 2.03 1.75 2pphA9 MET 45 HG2 0.01 -0.08 -0.11 -0.04 2.63 2.41 2pphA9 MET 45 HG3 -0.01 0.02 -0.16 -0.04 2.56 2.37 2pphA9 MET 45 HE3 -0.02 0.07 -0.18 -0.04 2.10 1.92 2pphA9 ASN 46 H -0.08 0.33 0.20 -0.55 8.53 8.43 2pphA9 ASN 46 HA -0.19 0.19 0.70 -0.75 4.76 4.70 2pphA9 ASN 46 HB2 0.05 0.03 0.15 -0.04 2.88 3.07 2pphA9 ASN 46 HB3 0.01 -0.08 0.06 -0.04 2.79 2.73 2pphA9 ASN 46 HD21 0.29 -0.02 -0.02 -0.04 7.03 7.24 2pphA9 ASN 46 HD22 0.20 0.03 -0.01 -0.04 7.74 7.91 2pphA9 ASN 47 H -0.03 -0.01 0.03 -0.55 8.53 7.97 2pphA9 ASN 47 HA -0.04 0.16 0.38 -0.75 4.76 4.51 2pphA9 ASN 47 HB2 -0.01 0.01 -0.36 -0.04 2.88 2.47 2pphA9 ASN 47 HB3 -0.01 -0.05 0.02 -0.04 2.79 2.71 2pphA9 ASN 47 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.93 2pphA9 ASN 47 HD22 -0.01 0.01 0.02 -0.04 7.74 7.71 2pphA9 GLU 48 H -0.00 0.04 0.17 -0.55 8.60 8.26 2pphA9 GLU 48 HA -0.00 0.28 0.90 -0.75 4.29 4.70 2pphA9 GLU 48 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 2pphA9 GLU 48 HB3 -0.00 0.04 -0.01 -0.04 1.99 1.99 2pphA9 GLU 48 HG2 0.00 0.05 0.01 -0.04 2.34 2.36 2pphA9 GLU 48 HG3 0.01 -0.17 0.13 -0.04 2.34 2.26 2pphA9 LEU 49 H 0.01 -0.11 0.16 -0.55 8.37 7.88 2pphA9 LEU 49 HA 0.02 0.22 0.87 -0.75 4.35 4.71 2pphA9 LEU 49 HB2 0.02 -0.01 0.06 -0.04 1.64 1.67 2pphA9 LEU 49 HB3 0.04 -0.04 0.07 -0.04 1.64 1.67 2pphA9 LEU 49 HG 0.03 0.00 -0.02 -0.04 1.64 1.61 2pphA9 LEU 49 HD13 0.04 -0.01 -0.23 -0.04 0.93 0.70 2pphA9 LEU 49 HD23 0.02 0.00 0.04 -0.04 0.89 0.91 2pphA9 SER 50 H 0.03 0.20 0.15 -0.55 8.46 8.30 2pphA9 SER 50 HA 0.05 0.12 0.81 -0.75 4.49 4.71 2pphA9 SER 50 HB2 0.05 0.00 0.10 -0.04 3.95 4.06 2pphA9 SER 50 HB3 0.09 0.01 -0.12 -0.04 3.93 3.87 2pphA9 ILE 51 H 0.13 0.64 0.32 -0.55 8.25 8.79 2pphA9 ILE 51 HA 0.07 0.12 0.97 -0.75 4.18 4.59 2pphA9 ILE 51 HB 0.30 0.09 0.14 -0.04 1.89 2.37 2pphA9 ILE 51 HG12 0.08 0.01 -0.15 -0.04 1.49 1.39 2pphA9 ILE 51 HG13 0.15 -0.05 -0.31 -0.04 1.21 0.95 2pphA9 ILE 51 HG23 0.01 -0.01 -0.07 -0.04 0.93 0.82 2pphA9 ILE 51 HD13 0.22 -0.01 -0.07 -0.04 0.88 0.98 2pphA9 LEU 52 H 0.01 0.19 0.14 -0.55 8.37 8.17 2pphA9 LEU 52 HA -0.13 0.15 0.88 -0.75 4.35 4.50 2pphA9 LEU 52 HB2 -0.05 0.03 -0.01 -0.04 1.64 1.56 2pphA9 LEU 52 HB3 -0.05 -0.03 0.09 -0.04 1.64 1.61 2pphA9 LEU 52 HG -0.38 0.03 -0.11 -0.04 1.64 1.13 2pphA9 LEU 52 HD13 -0.09 0.01 -0.08 -0.04 0.93 0.73 2pphA9 LEU 52 HD23 -0.06 -0.00 -0.33 -0.04 0.89 0.45 2pphA9 LEU 53 H -0.03 0.58 0.24 -0.55 8.37 8.61 2pphA9 LEU 53 HA -0.07 -0.06 0.60 -0.75 4.35 4.07 2pphA9 LEU 53 HB2 0.20 0.10 0.31 -0.04 1.64 2.22 2pphA9 LEU 53 HB3 0.13 -0.09 0.04 -0.04 1.64 1.68 2pphA9 LEU 53 HG 0.08 0.05 0.02 -0.04 1.64 1.74 2pphA9 LEU 53 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.93 2pphA9 LEU 53 HD23 -0.07 -0.03 -0.20 -0.04 0.89 0.55 2pphA9 LYS 54 H -0.12 0.15 0.30 -0.55 8.42 8.20 2pphA9 LYS 54 HA -0.03 0.21 0.75 -0.75 4.32 4.50 2pphA9 LYS 54 HB2 -0.07 -0.00 0.16 -0.04 1.87 1.92 2pphA9 LYS 54 HB3 -0.04 -0.00 -0.01 -0.04 1.79 1.69 2pphA9 LYS 54 HG2 -0.03 0.00 -0.13 -0.04 1.46 1.26 2pphA9 LYS 54 HG3 -0.02 0.02 0.00 -0.04 1.46 1.42 2pphA9 LYS 54 HD2 0.04 -0.00 0.10 -0.04 1.69 1.79 2pphA9 LYS 54 HD3 0.01 0.03 -0.01 -0.04 1.68 1.66 2pphA9 LYS 54 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 2pphA9 LYS 54 HE3 0.00 -0.01 0.00 -0.04 2.99 2.95 2pphA9 ASN 55 H -0.25 0.01 0.20 -0.55 8.53 7.94 2pphA9 ASN 55 HA -0.44 0.29 0.74 -0.75 4.76 4.60 2pphA9 ASN 55 HB2 -0.15 0.00 0.04 -0.04 2.88 2.73 2pphA9 ASN 55 HB3 -0.16 -0.17 0.18 -0.04 2.79 2.60 2pphA9 ASN 55 HD21 -0.21 -0.15 0.18 -0.04 7.03 6.81 2pphA9 ASN 55 HD22 -0.22 0.09 0.07 -0.04 7.74 7.64 2pphA9 GLN 56 H -0.19 0.26 0.18 -0.55 8.47 8.18 2pphA9 GLN 56 HA -0.09 0.09 0.47 -0.75 4.36 4.07 2pphA9 GLN 56 HB2 -0.06 0.04 0.21 -0.04 2.15 2.30 2pphA9 GLN 56 HB3 -0.05 0.11 -0.01 -0.04 2.02 2.04 2pphA9 GLN 56 HG2 0.08 -0.12 0.17 -0.04 2.40 2.49 2pphA9 GLN 56 HG3 0.01 0.05 0.13 -0.04 2.39 2.54 2pphA9 GLN 56 HE21 0.05 -0.23 0.12 -0.04 6.97 6.87 2pphA9 GLN 56 HE22 0.01 0.21 0.08 -0.04 7.69 7.95 2pphA9 ASP 57 H -0.12 0.09 -0.16 -0.55 8.40 7.66 2pphA9 ASP 57 HA -0.07 0.13 0.37 -0.75 4.63 4.31 2pphA9 ASP 57 HB2 -0.09 -0.07 0.09 -0.04 2.71 2.61 2pphA9 ASP 57 HB3 -0.07 0.10 -0.05 -0.04 2.70 2.64 2pphA9 ASP 58 H -0.13 0.07 -0.23 -0.55 8.40 7.56 2pphA9 ASP 58 HA -0.10 0.13 0.44 -0.75 4.63 4.35 2pphA9 ASP 58 HB2 -0.14 -0.11 0.24 -0.04 2.71 2.66 2pphA9 ASP 58 HB3 -0.10 0.09 -0.04 -0.04 2.70 2.61 2pphA9 LEU 59 H -0.12 0.28 -0.10 -0.55 8.37 7.88 2pphA9 LEU 59 HA -0.10 0.09 0.40 -0.75 4.35 3.98 2pphA9 LEU 59 HB2 0.08 0.01 0.08 -0.04 1.64 1.77 2pphA9 LEU 59 HB3 0.01 0.02 0.14 -0.04 1.64 1.76 2pphA9 LEU 59 HG 0.00 0.01 -0.10 -0.04 1.64 1.51 2pphA9 LEU 59 HD13 0.10 0.01 -0.04 -0.04 0.93 0.95 2pphA9 LEU 59 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.84 2pphA9 ASP 60 H -0.07 0.75 -0.08 -0.55 8.40 8.45 2pphA9 ASP 60 HA -0.04 0.04 0.46 -0.75 4.63 4.33 2pphA9 ASP 60 HB2 -0.04 0.10 0.12 -0.04 2.71 2.84 2pphA9 ASP 60 HB3 -0.05 0.05 0.03 -0.04 2.70 2.69 2pphA9 LYS 61 H -0.09 0.44 -0.24 -0.55 8.42 7.97 2pphA9 LYS 61 HA -0.06 0.02 0.43 -0.75 4.32 3.96 2pphA9 LYS 61 HB2 -0.08 0.21 0.23 -0.04 1.87 2.20 2pphA9 LYS 61 HB3 -0.10 0.03 0.01 -0.04 1.79 1.69 2pphA9 LYS 61 HG2 -0.04 -0.02 0.08 -0.04 1.46 1.43 2pphA9 LYS 61 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.37 2pphA9 LYS 61 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.56 2pphA9 LYS 61 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.57 2pphA9 LYS 61 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 2pphA9 LYS 61 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 2pphA9 ALA 62 H -0.19 0.38 -0.32 -0.55 8.40 7.73 2pphA9 ALA 62 HA -0.25 0.03 0.41 -0.75 4.34 3.78 2pphA9 ALA 62 HB3 -0.72 0.04 0.07 -0.04 1.41 0.76 2pphA9 ILE 63 H -0.09 0.32 -0.29 -0.55 8.25 7.64 2pphA9 ILE 63 HA -0.01 0.04 0.42 -0.75 4.18 3.89 2pphA9 ILE 63 HB -0.02 0.12 0.14 -0.04 1.89 2.08 2pphA9 ILE 63 HG12 -0.05 0.27 0.18 -0.04 1.49 1.85 2pphA9 ILE 63 HG13 -0.01 -0.06 0.02 -0.04 1.21 1.11 2pphA9 ILE 63 HG23 0.00 -0.01 -0.03 -0.04 0.93 0.85 2pphA9 ILE 63 HD13 -0.01 -0.03 -0.06 -0.04 0.88 0.74 2pphA9 ASP 64 H -0.04 0.44 -0.12 -0.55 8.40 8.13 2pphA9 ASP 64 HA -0.01 0.03 0.37 -0.75 4.63 4.26 2pphA9 ASP 64 HB2 -0.03 0.06 0.16 -0.04 2.71 2.86 2pphA9 ASP 64 HB3 -0.02 0.07 0.03 -0.04 2.70 2.73 2pphA9 ILE 65 H -0.02 0.33 -0.36 -0.55 8.25 7.65 2pphA9 ILE 65 HA 0.01 0.04 0.45 -0.75 4.18 3.92 2pphA9 ILE 65 HB 0.04 0.12 0.12 -0.04 1.89 2.12 2pphA9 ILE 65 HG12 0.01 -0.05 0.02 -0.04 1.49 1.42 2pphA9 ILE 65 HG13 -0.02 0.11 0.10 -0.04 1.21 1.36 2pphA9 ILE 65 HG23 0.04 -0.02 -0.04 -0.04 0.93 0.88 2pphA9 ILE 65 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 2pphA9 LEU 66 H 0.03 0.45 -0.07 -0.55 8.37 8.24 2pphA9 LEU 66 HA 0.04 0.01 0.43 -0.75 4.35 4.08 2pphA9 LEU 66 HB2 0.08 0.06 0.16 -0.04 1.64 1.90 2pphA9 LEU 66 HB3 0.04 0.03 0.08 -0.04 1.64 1.75 2pphA9 LEU 66 HG 0.04 -0.03 -0.00 -0.04 1.64 1.61 2pphA9 LEU 66 HD13 0.07 -0.00 0.06 -0.04 0.93 1.02 2pphA9 LEU 66 HD23 0.05 0.04 -0.06 -0.04 0.89 0.88 2pphA9 ASP 67 H 0.01 0.76 -0.05 -0.55 8.40 8.57 2pphA9 ASP 67 HA 0.02 0.02 0.37 -0.75 4.63 4.27 2pphA9 ASP 67 HB2 0.01 0.14 0.10 -0.04 2.71 2.91 2pphA9 ASP 67 HB3 0.01 0.00 -0.06 -0.04 2.70 2.61 2pphA9 ARG 68 H 0.01 0.34 -0.30 -0.55 8.46 7.95 2pphA9 ARG 68 HA 0.01 0.01 0.44 -0.75 4.34 4.04 2pphA9 ARG 68 HB2 0.01 0.12 0.17 -0.04 1.90 2.16 2pphA9 ARG 68 HB3 0.01 -0.09 0.02 -0.04 1.80 1.69 2pphA9 ARG 68 HG2 0.00 -0.05 0.04 -0.04 1.67 1.63 2pphA9 ARG 68 HG3 0.00 0.08 0.07 -0.04 1.67 1.78 2pphA9 ARG 68 HD2 -0.00 -0.06 -0.00 -0.04 3.22 3.12 2pphA9 ARG 68 HD3 0.00 0.00 0.00 -0.04 3.22 3.18 2pphA9 SER 69 H 0.02 0.24 -0.38 -0.55 8.46 7.80 2pphA9 SER 69 HA 0.01 -0.04 0.48 -0.75 4.49 4.19 2pphA9 SER 69 HB2 0.02 0.10 0.13 -0.04 3.95 4.16 2pphA9 SER 69 HB3 0.02 0.14 0.06 -0.04 3.93 4.12 2pphA9 SER 70 H 0.01 0.08 0.20 -0.55 8.46 8.20 2pphA9 SER 70 HA 0.01 0.20 0.54 -0.75 4.49 4.49 2pphA9 SER 70 HB2 0.01 -0.05 0.12 -0.04 3.95 3.98 2pphA9 SER 70 HB3 0.01 0.01 0.12 -0.04 3.93 4.02 2pphA9 SER 71 H 0.01 0.01 -0.20 -0.55 8.46 7.73 2pphA9 SER 71 HA 0.01 0.20 0.65 -0.75 4.49 4.59 2pphA9 SER 71 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 2pphA9 SER 71 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 2pphA9 MET 72 H 0.01 0.30 -0.73 -0.55 8.47 7.51 2pphA9 MET 72 HA 0.02 -0.02 0.53 -0.75 4.52 4.29 2pphA9 MET 72 HB2 0.02 0.45 0.06 -0.04 2.15 2.63 2pphA9 MET 72 HB3 0.02 -0.04 0.07 -0.04 2.03 2.04 2pphA9 MET 72 HG2 0.03 -0.12 -0.21 -0.04 2.63 2.28 2pphA9 MET 72 HG3 0.02 -0.02 -0.24 -0.04 2.56 2.28 2pphA9 MET 72 HE3 0.03 -0.04 -0.11 -0.04 2.10 1.94 2pphA9 LYS 73 H 0.02 0.15 0.15 -0.55 8.42 8.19 2pphA9 LYS 73 HA 0.02 0.13 0.69 -0.75 4.32 4.41 2pphA9 LYS 73 HB2 0.02 0.02 -0.03 -0.04 1.87 1.83 2pphA9 LYS 73 HB3 0.02 -0.03 0.00 -0.04 1.79 1.74 2pphA9 LYS 73 HG2 0.01 0.32 -0.06 -0.04 1.46 1.70 2pphA9 LYS 73 HG3 0.01 -0.04 -0.11 -0.04 1.46 1.28 2pphA9 LYS 73 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 2pphA9 LYS 73 HD3 0.01 0.02 0.05 -0.04 1.68 1.72 2pphA9 LYS 73 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 2pphA9 LYS 73 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 2pphA9 SER 74 H 0.02 0.16 0.22 -0.55 8.46 8.32 2pphA9 SER 74 HA 0.04 0.38 1.05 -0.75 4.49 5.19 2pphA9 SER 74 HB2 0.02 -0.02 -0.01 -0.04 3.95 3.90 2pphA9 SER 74 HB3 0.03 0.07 0.18 -0.04 3.93 4.17 2pphA9 LEU 75 H 0.02 0.19 0.32 -0.55 8.37 8.36 2pphA9 LEU 75 HA 0.06 0.18 0.96 -0.75 4.35 4.79 2pphA9 LEU 75 HB2 0.01 -0.06 0.13 -0.04 1.64 1.67 2pphA9 LEU 75 HB3 0.03 0.03 -0.11 -0.04 1.64 1.55 2pphA9 LEU 75 HG 0.08 0.07 -0.07 -0.04 1.64 1.68 2pphA9 LEU 75 HD13 0.04 -0.01 -0.20 -0.04 0.93 0.72 2pphA9 LEU 75 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.77 2pphA9 ARG 76 H 0.01 0.18 0.15 -0.55 8.46 8.25 2pphA9 ARG 76 HA -0.05 0.16 0.73 -0.75 4.34 4.43 2pphA9 ARG 76 HB2 -0.07 0.01 0.12 -0.04 1.90 1.91 2pphA9 ARG 76 HB3 -0.20 0.04 0.26 -0.04 1.80 1.86 2pphA9 ARG 76 HG2 -0.07 -0.01 -0.14 -0.04 1.67 1.41 2pphA9 ARG 76 HG3 -0.05 0.00 0.00 -0.04 1.67 1.58 2pphA9 ARG 76 HD2 -0.09 0.02 0.01 -0.04 3.22 3.12 2pphA9 ARG 76 HD3 -0.17 0.18 0.08 -0.04 3.22 3.26 2pphA9 ILE 77 H -0.08 0.46 0.30 -0.55 8.25 8.38 2pphA9 ILE 77 HA 0.02 0.25 0.97 -0.75 4.18 4.66 2pphA9 ILE 77 HB -0.31 0.01 0.01 -0.04 1.89 1.55 2pphA9 ILE 77 HG12 0.06 0.02 -0.30 -0.04 1.49 1.23 2pphA9 ILE 77 HG13 -0.08 -0.03 -0.68 -0.04 1.21 0.38 2pphA9 ILE 77 HG23 0.03 -0.00 -0.19 -0.04 0.93 0.72 2pphA9 ILE 77 HD13 -0.25 -0.02 -0.17 -0.04 0.88 0.40 2pphA9 LEU 78 H 0.08 0.87 0.36 -0.55 8.37 9.14 2pphA9 LEU 78 HA 0.06 0.14 0.97 -0.75 4.35 4.77 2pphA9 LEU 78 HB2 0.08 -0.00 0.17 -0.04 1.64 1.85 2pphA9 LEU 78 HB3 0.01 0.01 -0.04 -0.04 1.64 1.58 2pphA9 LEU 78 HG 0.00 -0.01 -0.20 -0.04 1.64 1.40 2pphA9 LEU 78 HD13 -0.01 -0.00 -0.10 -0.04 0.93 0.77 2pphA9 LEU 78 HD23 -0.01 0.00 -0.05 -0.04 0.89 0.79 2pphA9 LEU 79 H 0.11 0.59 0.36 -0.55 8.37 8.88 2pphA9 LEU 79 HA 0.11 0.15 0.79 -0.75 4.35 4.65 2pphA9 LEU 79 HB2 0.04 0.11 0.27 -0.04 1.64 2.01 2pphA9 LEU 79 HB3 -0.20 -0.03 -0.03 -0.04 1.64 1.34 2pphA9 LEU 79 HG 0.32 -0.06 -0.07 -0.04 1.64 1.79 2pphA9 LEU 79 HD13 0.37 -0.03 -0.16 -0.04 0.93 1.08 2pphA9 LEU 79 HD23 0.33 -0.00 -0.14 -0.04 0.89 1.04 2pphA9 LEU 80 H 0.10 0.41 0.25 -0.55 8.37 8.58 2pphA9 LEU 80 HA 0.01 0.13 0.75 -0.75 4.35 4.49 2pphA9 LEU 80 HB2 -0.02 0.01 -0.04 -0.04 1.64 1.55 2pphA9 LEU 80 HB3 -0.04 0.03 -0.07 -0.04 1.64 1.52 2pphA9 LEU 80 HG -0.04 0.19 -0.10 -0.04 1.64 1.65 2pphA9 LEU 80 HD13 -0.17 -0.03 -0.43 -0.04 0.93 0.26 2pphA9 LEU 80 HD23 -0.14 -0.00 -0.06 -0.04 0.89 0.64 2pphA9 SER 81 H 0.01 0.19 0.10 -0.55 8.46 8.21 2pphA9 SER 81 HA 0.03 0.21 0.71 -0.75 4.49 4.68 2pphA9 SER 81 HB2 0.01 -0.02 0.18 -0.04 3.95 4.09 2pphA9 SER 81 HB3 0.03 0.01 0.08 -0.04 3.93 4.01 2pphA9 GLN 82 H 0.07 0.24 0.27 -0.55 8.47 8.52 2pphA9 GLN 82 HA 0.06 0.20 0.77 -0.75 4.36 4.63 2pphA9 GLN 82 HB2 0.18 0.01 -0.01 -0.04 2.15 2.29 2pphA9 GLN 82 HB3 0.08 -0.00 0.12 -0.04 2.02 2.18 2pphA9 GLN 82 HG2 0.08 -0.02 0.04 -0.04 2.40 2.45 2pphA9 GLN 82 HG3 0.06 -0.01 0.13 -0.04 2.39 2.53 2pphA9 GLN 82 HE21 0.06 0.01 0.01 -0.04 6.97 7.00 2pphA9 GLN 82 HE22 0.06 0.01 -0.04 -0.04 7.69 7.68 2pphA9 ASP 83 H 0.05 0.21 -0.45 -0.55 8.40 7.66 2pphA9 ASP 83 HA 0.03 0.09 0.89 -0.75 4.63 4.90 2pphA9 ASP 83 HB2 0.10 -0.02 -0.07 -0.04 2.71 2.67 2pphA9 ASP 83 HB3 0.08 0.05 0.20 -0.04 2.70 3.00 2pphA9 ARG 84 H 0.02 0.02 0.04 -0.55 8.46 7.99 2pphA9 ARG 84 HA 0.02 0.28 0.94 -0.75 4.34 4.83 2pphA9 ARG 84 HB2 0.02 0.03 0.00 -0.04 1.90 1.90 2pphA9 ARG 84 HB3 0.02 0.07 -0.06 -0.04 1.80 1.79 2pphA9 ARG 84 HG2 0.02 -0.07 -0.04 -0.04 1.67 1.54 2pphA9 ARG 84 HG3 0.02 0.01 -0.02 -0.04 1.67 1.64 2pphA9 ARG 84 HD2 0.02 -0.00 -0.03 -0.04 3.22 3.16 2pphA9 ARG 84 HD3 0.01 0.02 -0.04 -0.04 3.22 3.18 2pphA9 ASN 85 H 0.01 -0.00 0.11 -0.55 8.53 8.10 2pphA9 ASN 85 HA 0.01 0.22 0.71 -0.75 4.76 4.95 2pphA9 ASN 85 HB2 0.01 -0.02 0.09 -0.04 2.88 2.92 2pphA9 ASN 85 HB3 0.01 0.01 0.16 -0.04 2.79 2.93 2pphA9 ASN 85 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 2pphA9 ASN 85 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 2pphA9 LEU 86 H 0.01 0.27 -0.69 -0.55 8.37 7.41 2pphA9 LEU 86 HA 0.01 0.05 0.38 -0.75 4.35 4.04 2pphA9 LEU 86 HB2 -0.01 0.06 -0.42 -0.04 1.64 1.23 2pphA9 LEU 86 HB3 -0.05 -0.02 -0.13 -0.04 1.64 1.40 2pphA9 LEU 86 HG 0.01 -0.14 0.15 -0.04 1.64 1.61 2pphA9 LEU 86 HD13 0.00 0.02 0.07 -0.04 0.93 0.98 2pphA9 LEU 86 HD23 -0.07 0.01 -0.02 -0.04 0.89 0.77 2pphA9 GLU 87 H 0.03 0.14 0.05 -0.55 8.60 8.27 2pphA9 GLU 87 HA 0.01 0.14 0.49 -0.75 4.29 4.17 2pphA9 GLU 87 HB2 0.03 -0.04 -0.13 -0.04 2.09 1.91 2pphA9 GLU 87 HB3 0.04 -0.00 0.20 -0.04 1.99 2.18 2pphA9 GLU 87 HG2 0.03 0.14 -0.21 -0.04 2.34 2.26 2pphA9 GLU 87 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 2pphA9 HIS 88 H 0.01 0.24 0.09 -0.55 8.41 8.21 2pphA9 HIS 88 HA 0.07 0.09 0.52 -0.75 4.63 4.56 2pphA9 HIS 88 HB2 0.03 0.11 -0.28 -0.04 3.26 3.08 2pphA9 HIS 88 HB3 0.05 0.01 -0.06 -0.04 3.20 3.15 2pphA9 HIS 88 HD2 0.09 0.04 0.15 -0.04 6.97 7.21 2pphA9 HIS 88 HE1 -0.02 0.02 0.02 -0.04 7.75 7.72 2pphA9 HIS 89 H -0.46 0.15 0.14 -0.55 8.41 7.69 2pphA9 HIS 89 HA -0.19 0.03 0.37 -0.75 4.63 4.09 2pphA9 HIS 89 HB2 -0.16 -0.06 -0.30 -0.04 3.26 2.70 2pphA9 HIS 89 HB3 -0.06 0.08 0.30 -0.04 3.20 3.47 2pphA9 HIS 89 HD2 -0.02 0.06 0.03 -0.04 6.97 7.00 2pphA9 HIS 89 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71 2pphA9 HIS 90 H 0.19 -0.03 -0.13 -0.55 8.41 7.90 2pphA9 HIS 90 HA 0.09 0.18 0.30 -0.75 4.63 4.45 2pphA9 HIS 90 HB2 0.25 -0.03 -0.05 -0.04 3.26 3.39 2pphA9 HIS 90 HB3 0.16 0.01 -0.15 -0.04 3.20 3.17 2pphA9 HIS 90 HD2 0.12 0.03 -0.15 -0.04 6.97 6.92 2pphA9 HIS 90 HE1 -0.00 0.02 -0.08 -0.04 7.75 7.64 2pphA9 HIS 91 H 0.35 0.15 -0.03 -0.55 8.41 8.34 2pphA9 HIS 91 HA 0.12 0.14 0.48 -0.75 4.63 4.62 2pphA9 HIS 91 HB2 0.17 -0.00 0.12 -0.04 3.26 3.50 2pphA9 HIS 91 HB3 0.14 -0.01 0.17 -0.04 3.20 3.45 2pphA9 HIS 91 HD2 0.30 -0.05 0.01 -0.04 6.97 7.18 2pphA9 HIS 91 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 2pphA9 HIS 92 H 0.24 0.59 -0.28 -0.55 8.41 8.42 2pphA9 HIS 92 HA -0.11 -0.00 0.27 -0.75 4.63 4.04 2pphA9 HIS 92 HB2 0.03 -0.03 -0.38 -0.04 3.26 2.83 2pphA9 HIS 92 HB3 0.02 0.02 0.15 -0.04 3.20 3.35 2pphA9 HIS 92 HD2 -0.02 -0.01 -0.02 -0.04 6.97 6.88 2pphA9 HIS 92 HE1 -0.02 0.00 0.00 -0.04 7.75 7.69 2pphA9 HIS 93 H -0.47 0.04 -0.13 -0.55 8.41 7.30 2pphA9 HIS 93 HA 0.15 0.23 0.33 -0.75 4.63 4.59 2pphA9 HIS 93 HB2 0.02 0.09 -0.01 -0.04 3.26 3.32 2pphA9 HIS 93 HB3 0.05 -0.02 -0.11 -0.04 3.20 3.07 2pphA9 HIS 93 HD2 0.17 -0.07 -0.05 -0.04 6.97 6.98 2pphA9 HIS 93 HE1 0.01 0.04 0.00 -0.04 7.75 7.76