============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 20 1.000 -11.923 -26.769 -16.550 -99.200 -91.000 PHE 22 1.000 -10.129 -24.068 -20.893 -99.200 -91.000 PHE 33 1.000 -4.388 -23.664 -16.255 -99.200 -91.000 PHE 34 1.000 -11.409 -18.873 -14.891 -99.200 -91.000 HIS 35 0.900 -6.475 -24.140 -10.628 -99.200 -91.000 PHE 36 1.000 -15.452 -20.530 -9.841 -99.200 -91.000 HIS 46 0.900 -23.359 -15.508 -13.829 -99.200 -91.000 PHE 53 1.000 -6.576 -12.983 -17.741 -99.200 -91.000 HIS 66 0.900 -1.103 -17.876 -11.632 -99.200 -91.000 PHE 80 1.000 -13.895 -9.921 -27.659 -99.200 -91.000 HIS 81 0.900 -17.565 -4.843 -35.374 -99.200 -91.000 HIS 83 0.900 -20.160 -9.010 -25.197 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x65A9 GLY 1 HA2 0.00 -0.09 0.19 -0.51 4.01 3.61 1x65A9 GLY 1 HA3 0.00 -0.04 0.13 -0.51 4.01 3.59 1x65A9 SER 2 H -0.00 0.17 0.07 -0.55 8.46 8.15 1x65A9 SER 2 HA -0.00 0.14 0.80 -0.75 4.49 4.68 1x65A9 SER 2 HB2 -0.01 -0.03 -0.07 -0.04 3.95 3.80 1x65A9 SER 2 HB3 -0.01 0.09 -0.25 -0.04 3.93 3.72 1x65A9 SER 3 H -0.01 0.18 0.05 -0.55 8.46 8.14 1x65A9 SER 3 HA -0.01 0.11 0.74 -0.75 4.49 4.58 1x65A9 SER 3 HB2 -0.01 0.01 0.01 -0.04 3.95 3.91 1x65A9 SER 3 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 1x65A9 GLY 4 H -0.02 0.20 0.10 -0.55 8.43 8.17 1x65A9 GLY 4 HA2 -0.02 0.01 0.30 -0.51 4.01 3.79 1x65A9 GLY 4 HA3 -0.02 0.11 0.74 -0.51 4.01 4.34 1x65A9 SER 5 H -0.02 0.18 0.11 -0.55 8.46 8.18 1x65A9 SER 5 HA -0.02 -0.07 0.34 -0.75 4.49 3.99 1x65A9 SER 5 HB2 -0.01 0.03 0.02 -0.04 3.95 3.94 1x65A9 SER 5 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.00 1x65A9 SER 6 H -0.03 -0.08 0.30 -0.55 8.46 8.10 1x65A9 SER 6 HA -0.01 0.21 0.83 -0.75 4.49 4.76 1x65A9 SER 6 HB2 -0.02 0.23 -0.09 -0.04 3.95 4.03 1x65A9 SER 6 HB3 -0.03 -0.11 -0.02 -0.04 3.93 3.72 1x65A9 GLY 7 H -0.04 -0.05 0.24 -0.55 8.43 8.03 1x65A9 GLY 7 HA2 -0.05 0.03 0.34 -0.51 4.01 3.82 1x65A9 GLY 7 HA3 -0.03 0.27 1.00 -0.51 4.01 4.74 1x65A9 ARG 8 H -0.07 -0.05 0.22 -0.55 8.46 8.00 1x65A9 ARG 8 HA -0.16 0.18 0.83 -0.75 4.34 4.44 1x65A9 ARG 8 HB2 -0.09 -0.06 0.10 -0.04 1.90 1.81 1x65A9 ARG 8 HB3 -0.15 0.04 -0.05 -0.04 1.80 1.61 1x65A9 ARG 8 HG2 -0.09 -0.01 -0.40 -0.04 1.67 1.13 1x65A9 ARG 8 HG3 -0.06 -0.06 -0.16 -0.04 1.67 1.35 1x65A9 ARG 8 HD2 -0.05 -0.00 -0.03 -0.04 3.22 3.10 1x65A9 ARG 8 HD3 -0.06 -0.01 -0.09 -0.04 3.22 3.02 1x65A9 GLU 9 H -0.46 0.72 0.44 -0.55 8.60 8.76 1x65A9 GLU 9 HA -0.22 0.14 0.95 -0.75 4.29 4.41 1x65A9 GLU 9 HB2 -0.57 0.00 0.07 -0.04 2.09 1.55 1x65A9 GLU 9 HB3 -0.25 -0.03 0.12 -0.04 1.99 1.78 1x65A9 GLU 9 HG2 -0.16 0.16 -0.50 -0.04 2.34 1.80 1x65A9 GLU 9 HG3 -0.17 0.03 -0.08 -0.04 2.34 2.08 1x65A9 MET 10 H -0.18 0.12 0.25 -0.55 8.47 8.11 1x65A9 MET 10 HA -0.11 0.53 1.14 -0.75 4.52 5.32 1x65A9 MET 10 HB2 -0.12 -0.04 0.11 -0.04 2.15 2.06 1x65A9 MET 10 HB3 -0.08 -0.05 0.09 -0.04 2.03 1.96 1x65A9 MET 10 HG2 -0.08 -0.01 -0.08 -0.04 2.63 2.42 1x65A9 MET 10 HG3 -0.11 0.09 -0.18 -0.04 2.56 2.33 1x65A9 MET 10 HE3 -0.07 0.01 -0.08 -0.04 2.10 1.92 1x65A9 GLY 11 H 0.06 0.27 0.35 -0.55 8.43 8.56 1x65A9 GLY 11 HA2 0.05 0.02 0.48 -0.51 4.01 4.05 1x65A9 GLY 11 HA3 0.16 0.10 0.23 -0.51 4.01 3.99 1x65A9 VAL 12 H 0.22 0.46 0.19 -0.55 8.24 8.56 1x65A9 VAL 12 HA 0.08 0.39 0.77 -0.75 4.13 4.61 1x65A9 VAL 12 HB 0.12 -0.05 -0.03 -0.04 2.12 2.12 1x65A9 VAL 12 HG13 0.26 0.02 -0.24 -0.04 0.97 0.97 1x65A9 VAL 12 HG23 0.20 0.01 -0.05 -0.04 0.95 1.07 1x65A9 ILE 13 H 0.05 0.09 0.29 -0.55 8.25 8.13 1x65A9 ILE 13 HA 0.04 0.16 0.73 -0.75 4.18 4.36 1x65A9 ILE 13 HB 0.07 -0.12 0.17 -0.04 1.89 1.97 1x65A9 ILE 13 HG12 -0.03 0.16 0.14 -0.04 1.49 1.72 1x65A9 ILE 13 HG13 -0.02 -0.02 -0.06 -0.04 1.21 1.07 1x65A9 ILE 13 HG23 0.16 0.02 -0.16 -0.04 0.93 0.91 1x65A9 ILE 13 HD13 -0.29 -0.00 -0.15 -0.04 0.88 0.39 1x65A9 ALA 14 H 0.14 0.45 0.38 -0.55 8.40 8.82 1x65A9 ALA 14 HA 0.08 0.12 0.55 -0.75 4.34 4.34 1x65A9 ALA 14 HB3 0.11 -0.01 -0.02 -0.04 1.41 1.44 1x65A9 ALA 15 H 0.15 0.28 -0.07 -0.55 8.40 8.21 1x65A9 ALA 15 HA 0.05 0.08 0.34 -0.75 4.34 4.05 1x65A9 ALA 15 HB3 0.08 0.03 -0.07 -0.04 1.41 1.41 1x65A9 MET 16 H -0.03 0.19 -0.00 -0.55 8.47 8.07 1x65A9 MET 16 HA -0.14 0.16 0.76 -0.75 4.52 4.53 1x65A9 MET 16 HB2 0.11 0.10 0.13 -0.04 2.15 2.45 1x65A9 MET 16 HB3 0.27 0.01 -0.06 -0.04 2.03 2.20 1x65A9 MET 16 HG2 0.09 -0.15 -0.39 -0.04 2.63 2.14 1x65A9 MET 16 HG3 0.05 0.05 -0.04 -0.04 2.56 2.57 1x65A9 MET 16 HE3 0.17 0.06 -0.23 -0.04 2.10 2.06 1x65A9 ARG 17 H -0.40 0.03 0.06 -0.55 8.46 7.59 1x65A9 ARG 17 HA -0.12 0.06 0.35 -0.75 4.34 3.88 1x65A9 ARG 17 HB2 -0.20 0.00 -0.06 -0.04 1.90 1.59 1x65A9 ARG 17 HB3 -0.02 -0.09 0.14 -0.04 1.80 1.78 1x65A9 ARG 17 HG2 -0.25 -0.08 0.01 -0.04 1.67 1.30 1x65A9 ARG 17 HG3 0.01 0.04 -0.02 -0.04 1.67 1.66 1x65A9 ARG 17 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 1x65A9 ARG 17 HD3 -0.01 0.02 0.04 -0.04 3.22 3.22 1x65A9 ASP 18 H -0.07 0.11 0.10 -0.55 8.40 7.99 1x65A9 ASP 18 HA -0.25 0.16 0.58 -0.75 4.63 4.37 1x65A9 ASP 18 HB2 -0.05 -0.04 0.23 -0.04 2.71 2.81 1x65A9 ASP 18 HB3 -0.08 0.03 0.18 -0.04 2.70 2.78 1x65A9 GLY 19 H -0.50 0.52 0.03 -0.55 8.43 7.94 1x65A9 GLY 19 HA2 -0.17 -0.00 0.36 -0.51 4.01 3.69 1x65A9 GLY 19 HA3 -0.04 0.17 0.77 -0.51 4.01 4.39 1x65A9 PHE 20 H 0.16 0.09 -0.25 -0.55 8.34 7.79 1x65A9 PHE 20 HA -0.28 0.24 0.91 -0.75 4.62 4.73 1x65A9 PHE 20 HB2 -0.22 0.10 0.16 -0.04 3.15 3.15 1x65A9 PHE 20 HB3 -0.08 -0.02 -0.10 -0.04 3.06 2.81 1x65A9 PHE 20 HD2 -0.32 -0.01 -0.04 -0.04 7.28 6.86 1x65A9 PHE 20 HE2 -0.33 0.00 -0.07 -0.04 7.38 6.94 1x65A9 PHE 20 HZ 0.01 0.01 -0.09 -0.04 7.32 7.21 1x65A9 GLY 21 H -0.67 0.28 0.16 -0.55 8.43 7.66 1x65A9 GLY 21 HA2 -0.95 -0.11 0.17 -0.51 4.01 2.60 1x65A9 GLY 21 HA3 -0.45 0.22 0.43 -0.51 4.01 3.70 1x65A9 PHE 22 H 0.26 0.76 0.34 -0.55 8.34 9.15 1x65A9 PHE 22 HA 0.23 0.22 0.49 -0.75 4.62 4.81 1x65A9 PHE 22 HB2 0.04 -0.04 -0.23 -0.04 3.15 2.87 1x65A9 PHE 22 HB3 0.09 -0.04 -0.14 -0.04 3.06 2.92 1x65A9 PHE 22 HD2 0.09 -0.10 -0.35 -0.04 7.28 6.89 1x65A9 PHE 22 HE2 0.25 -0.02 -0.08 -0.04 7.38 7.49 1x65A9 PHE 22 HZ 0.21 -0.00 -0.04 -0.04 7.32 7.45 1x65A9 ILE 23 H 0.30 0.30 0.20 -0.55 8.25 8.50 1x65A9 ILE 23 HA 0.07 0.14 1.07 -0.75 4.18 4.71 1x65A9 ILE 23 HB -0.14 -0.03 0.08 -0.04 1.89 1.75 1x65A9 ILE 23 HG12 -0.55 0.03 -0.23 -0.04 1.49 0.70 1x65A9 ILE 23 HG13 -0.15 -0.11 -0.42 -0.04 1.21 0.50 1x65A9 ILE 23 HG23 0.00 0.05 -0.38 -0.04 0.93 0.56 1x65A9 ILE 23 HD13 -1.08 -0.00 -0.18 -0.04 0.88 -0.42 1x65A9 LYS 24 H 0.12 0.47 0.25 -0.55 8.42 8.71 1x65A9 LYS 24 HA 0.12 0.20 0.70 -0.75 4.32 4.59 1x65A9 LYS 24 HB2 0.08 -0.06 0.00 -0.04 1.87 1.85 1x65A9 LYS 24 HB3 0.12 -0.03 0.15 -0.04 1.79 1.99 1x65A9 LYS 24 HG2 0.13 0.28 -0.15 -0.04 1.46 1.67 1x65A9 LYS 24 HG3 0.07 -0.04 -0.09 -0.04 1.46 1.36 1x65A9 LYS 24 HD2 0.26 -0.18 -0.08 -0.04 1.69 1.66 1x65A9 LYS 24 HD3 0.35 0.17 -0.33 -0.04 1.68 1.83 1x65A9 LYS 24 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.85 1x65A9 LYS 24 HE3 -0.23 -0.08 -0.08 -0.04 2.99 2.56 1x65A9 CYS 25 H 0.13 0.42 0.34 -0.55 8.50 8.85 1x65A9 CYS 25 HA 0.11 0.07 0.64 -0.75 4.58 4.65 1x65A9 CYS 25 HB2 0.13 0.07 0.15 -0.04 2.97 3.27 1x65A9 CYS 25 HB3 0.07 -0.11 0.14 -0.04 2.97 3.03 1x65A9 VAL 26 H -0.03 0.25 0.31 -0.55 8.24 8.22 1x65A9 VAL 26 HA 0.13 0.11 0.46 -0.75 4.13 4.08 1x65A9 VAL 26 HB -0.22 -0.06 0.16 -0.04 2.12 1.97 1x65A9 VAL 26 HG13 -0.42 0.02 0.03 -0.04 0.97 0.56 1x65A9 VAL 26 HG23 -0.85 -0.03 0.01 -0.04 0.95 0.04 1x65A9 ASP 27 H -0.04 0.01 0.06 -0.55 8.40 7.88 1x65A9 ASP 27 HA -0.01 0.15 0.53 -0.75 4.63 4.55 1x65A9 ASP 27 HB2 -0.04 -0.07 0.16 -0.04 2.71 2.72 1x65A9 ASP 27 HB3 -0.01 0.03 -0.03 -0.04 2.70 2.64 1x65A9 ARG 28 H 0.03 -0.06 -0.18 -0.55 8.46 7.69 1x65A9 ARG 28 HA 0.03 0.15 0.73 -0.75 4.34 4.50 1x65A9 ARG 28 HB2 0.04 -0.06 0.09 -0.04 1.90 1.93 1x65A9 ARG 28 HB3 0.06 -0.04 -0.04 -0.04 1.80 1.74 1x65A9 ARG 28 HG2 0.02 0.05 -0.05 -0.04 1.67 1.65 1x65A9 ARG 28 HG3 0.04 0.01 -0.04 -0.04 1.67 1.65 1x65A9 ARG 28 HD2 0.05 0.00 -0.06 -0.04 3.22 3.17 1x65A9 ARG 28 HD3 0.04 -0.06 -0.03 -0.04 3.22 3.13 1x65A9 ASP 29 H 0.04 0.15 0.08 -0.55 8.40 8.12 1x65A9 ASP 29 HA 0.06 0.24 0.58 -0.75 4.63 4.76 1x65A9 ASP 29 HB2 0.03 -0.03 0.15 -0.04 2.71 2.81 1x65A9 ASP 29 HB3 0.03 -0.02 0.22 -0.04 2.70 2.89 1x65A9 VAL 30 H 0.06 0.28 -0.75 -0.55 8.24 7.28 1x65A9 VAL 30 HA 0.02 0.18 0.78 -0.75 4.13 4.36 1x65A9 VAL 30 HB 0.05 0.01 0.09 -0.04 2.12 2.22 1x65A9 VAL 30 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 1x65A9 VAL 30 HG23 0.07 -0.02 -0.21 -0.04 0.95 0.75 1x65A9 ARG 31 H 0.01 0.16 0.13 -0.55 8.46 8.20 1x65A9 ARG 31 HA 0.11 0.30 0.78 -0.75 4.34 4.77 1x65A9 ARG 31 HB2 0.09 -0.13 -0.13 -0.04 1.90 1.69 1x65A9 ARG 31 HB3 -0.06 0.04 -0.12 -0.04 1.80 1.62 1x65A9 ARG 31 HG2 -0.14 -0.02 0.08 -0.04 1.67 1.55 1x65A9 ARG 31 HG3 -0.68 -0.00 -0.19 -0.04 1.67 0.76 1x65A9 ARG 31 HD2 -0.33 0.01 -0.08 -0.04 3.22 2.78 1x65A9 ARG 31 HD3 -0.29 0.03 -0.01 -0.04 3.22 2.91 1x65A9 MET 32 H 0.21 0.35 0.24 -0.55 8.47 8.72 1x65A9 MET 32 HA 0.24 0.20 0.94 -0.75 4.52 5.14 1x65A9 MET 32 HB2 0.16 0.05 -0.09 -0.04 2.15 2.22 1x65A9 MET 32 HB3 0.03 0.01 0.11 -0.04 2.03 2.14 1x65A9 MET 32 HG2 -0.07 -0.02 -0.22 -0.04 2.63 2.27 1x65A9 MET 32 HG3 -0.12 -0.04 -0.56 -0.04 2.56 1.80 1x65A9 MET 32 HE3 0.14 -0.01 -0.31 -0.04 2.10 1.87 1x65A9 PHE 33 H 0.45 0.22 0.11 -0.55 8.34 8.56 1x65A9 PHE 33 HA -0.03 0.14 0.59 -0.75 4.62 4.57 1x65A9 PHE 33 HB2 -0.10 0.05 0.08 -0.04 3.15 3.14 1x65A9 PHE 33 HB3 0.30 -0.00 0.12 -0.04 3.06 3.44 1x65A9 PHE 33 HD2 -0.06 0.00 -0.10 -0.04 7.28 7.08 1x65A9 PHE 33 HE2 -0.19 0.01 -0.05 -0.04 7.38 7.11 1x65A9 PHE 33 HZ -0.03 0.02 -0.02 -0.04 7.32 7.25 1x65A9 PHE 34 H -0.01 0.15 0.10 -0.55 8.34 8.03 1x65A9 PHE 34 HA -0.40 0.19 0.94 -0.75 4.62 4.61 1x65A9 PHE 34 HB2 -0.20 0.01 0.08 -0.04 3.15 3.00 1x65A9 PHE 34 HB3 -0.32 0.03 -0.15 -0.04 3.06 2.58 1x65A9 PHE 34 HD2 -0.10 0.11 -0.15 -0.04 7.28 7.10 1x65A9 PHE 34 HE2 -0.03 -0.02 -0.12 -0.04 7.38 7.16 1x65A9 PHE 34 HZ 0.03 0.04 -0.10 -0.04 7.32 7.25 1x65A9 HIS 35 H 0.09 0.16 0.22 -0.55 8.41 8.33 1x65A9 HIS 35 HA -0.01 0.28 0.94 -0.75 4.63 5.09 1x65A9 HIS 35 HB2 0.08 0.01 0.16 -0.04 3.26 3.47 1x65A9 HIS 35 HB3 0.08 -0.01 0.05 -0.04 3.20 3.27 1x65A9 HIS 35 HD2 0.07 0.06 -0.01 -0.04 6.97 7.05 1x65A9 HIS 35 HE1 0.14 0.04 -0.03 -0.04 7.75 7.85 1x65A9 PHE 36 H 0.27 0.39 0.21 -0.55 8.34 8.66 1x65A9 PHE 36 HA 0.07 0.08 0.56 -0.75 4.62 4.57 1x65A9 PHE 36 HB2 -0.02 0.37 0.27 -0.04 3.15 3.73 1x65A9 PHE 36 HB3 0.00 -0.01 0.26 -0.04 3.06 3.27 1x65A9 PHE 36 HD2 -0.05 -0.02 -0.08 -0.04 7.28 7.09 1x65A9 PHE 36 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 1x65A9 PHE 36 HZ -0.02 0.04 -0.03 -0.04 7.32 7.27 1x65A9 SER 37 H 0.14 0.16 -0.79 -0.55 8.46 7.42 1x65A9 SER 37 HA 0.03 0.29 0.93 -0.75 4.49 4.99 1x65A9 SER 37 HB2 0.09 -0.03 -0.01 -0.04 3.95 3.97 1x65A9 SER 37 HB3 0.04 0.05 0.05 -0.04 3.93 4.03 1x65A9 GLU 38 H 0.07 0.18 0.16 -0.55 8.60 8.46 1x65A9 GLU 38 HA 0.00 0.19 0.71 -0.75 4.29 4.44 1x65A9 GLU 38 HB2 0.01 0.10 0.08 -0.04 2.09 2.24 1x65A9 GLU 38 HB3 -0.03 -0.19 0.13 -0.04 1.99 1.86 1x65A9 GLU 38 HG2 -0.05 0.09 0.29 -0.04 2.34 2.63 1x65A9 GLU 38 HG3 0.06 -0.04 0.04 -0.04 2.34 2.35 1x65A9 ILE 39 H -0.07 0.10 -0.30 -0.55 8.25 7.44 1x65A9 ILE 39 HA -0.10 0.20 0.45 -0.75 4.18 3.97 1x65A9 ILE 39 HB -0.31 0.06 -0.09 -0.04 1.89 1.51 1x65A9 ILE 39 HG12 -0.19 0.04 -0.01 -0.04 1.49 1.29 1x65A9 ILE 39 HG13 -0.11 -0.10 0.02 -0.04 1.21 0.98 1x65A9 ILE 39 HG23 -0.21 -0.00 0.10 -0.04 0.93 0.77 1x65A9 ILE 39 HD13 -0.93 0.02 -0.03 -0.04 0.88 -0.11 1x65A9 LEU 40 H -0.04 0.10 -0.94 -0.55 8.37 6.94 1x65A9 LEU 40 HA -0.04 0.05 0.28 -0.75 4.35 3.89 1x65A9 LEU 40 HB2 -0.01 0.02 0.05 -0.04 1.64 1.65 1x65A9 LEU 40 HB3 -0.01 0.06 0.09 -0.04 1.64 1.74 1x65A9 LEU 40 HG -0.02 -0.08 0.02 -0.04 1.64 1.52 1x65A9 LEU 40 HD13 -0.01 0.00 -0.24 -0.04 0.93 0.64 1x65A9 LEU 40 HD23 0.00 0.00 0.06 -0.04 0.89 0.91 1x65A9 ASP 41 H -0.04 0.14 -0.72 -0.55 8.40 7.23 1x65A9 ASP 41 HA -0.02 -0.01 0.26 -0.75 4.63 4.10 1x65A9 ASP 41 HB2 -0.04 -0.05 -0.20 -0.04 2.71 2.38 1x65A9 ASP 41 HB3 -0.04 0.08 -0.11 -0.04 2.70 2.59 1x65A9 GLY 42 H -0.05 0.33 -0.75 -0.55 8.43 7.42 1x65A9 GLY 42 HA2 -0.03 -0.08 0.30 -0.51 4.01 3.69 1x65A9 GLY 42 HA3 -0.02 0.13 0.69 -0.51 4.01 4.30 1x65A9 ASN 43 H -0.05 0.15 -0.01 -0.55 8.53 8.07 1x65A9 ASN 43 HA -0.02 0.01 0.36 -0.75 4.76 4.36 1x65A9 ASN 43 HB2 -0.04 0.01 -0.44 -0.04 2.88 2.37 1x65A9 ASN 43 HB3 -0.04 -0.08 -0.09 -0.04 2.79 2.55 1x65A9 ASN 43 HD21 -0.02 -0.11 0.02 -0.04 7.03 6.87 1x65A9 ASN 43 HD22 -0.01 0.01 0.09 -0.04 7.74 7.78 1x65A9 GLN 44 H -0.00 0.16 0.05 -0.55 8.47 8.13 1x65A9 GLN 44 HA -0.07 0.06 0.54 -0.75 4.36 4.13 1x65A9 GLN 44 HB2 0.02 -0.04 0.17 -0.04 2.15 2.25 1x65A9 GLN 44 HB3 -0.01 0.06 0.17 -0.04 2.02 2.19 1x65A9 GLN 44 HG2 0.01 0.00 0.03 -0.04 2.40 2.40 1x65A9 GLN 44 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 1x65A9 GLN 44 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1x65A9 GLN 44 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1x65A9 LEU 45 H -0.10 0.28 0.24 -0.55 8.37 8.25 1x65A9 LEU 45 HA -0.01 0.01 0.21 -0.75 4.35 3.81 1x65A9 LEU 45 HB2 0.03 -0.01 -0.04 -0.04 1.64 1.58 1x65A9 LEU 45 HB3 -0.00 -0.04 -0.01 -0.04 1.64 1.54 1x65A9 LEU 45 HG -0.13 0.13 0.11 -0.04 1.64 1.71 1x65A9 LEU 45 HD13 -0.11 -0.02 -0.09 -0.04 0.93 0.66 1x65A9 LEU 45 HD23 -0.09 0.01 -0.13 -0.04 0.89 0.63 1x65A9 HIS 46 H 0.08 0.16 0.10 -0.55 8.41 8.21 1x65A9 HIS 46 HA 0.07 0.11 0.62 -0.75 4.63 4.67 1x65A9 HIS 46 HB2 0.03 -0.02 -0.13 -0.04 3.26 3.11 1x65A9 HIS 46 HB3 0.04 0.07 -0.13 -0.04 3.20 3.14 1x65A9 HIS 46 HD2 0.03 0.04 -0.08 -0.04 6.97 6.91 1x65A9 HIS 46 HE1 0.04 -0.04 0.01 -0.04 7.75 7.72 1x65A9 ILE 47 H 0.21 0.14 0.05 -0.55 8.25 8.10 1x65A9 ILE 47 HA 0.10 -0.02 0.31 -0.75 4.18 3.82 1x65A9 ILE 47 HB 0.09 0.01 0.12 -0.04 1.89 2.07 1x65A9 ILE 47 HG12 0.11 -0.02 0.07 -0.04 1.49 1.61 1x65A9 ILE 47 HG13 0.07 0.03 0.02 -0.04 1.21 1.28 1x65A9 ILE 47 HG23 0.06 0.02 -0.11 -0.04 0.93 0.85 1x65A9 ILE 47 HD13 0.06 0.00 -0.08 -0.04 0.88 0.82 1x65A9 ALA 48 H 0.09 0.21 0.30 -0.55 8.40 8.46 1x65A9 ALA 48 HA 0.11 -0.07 0.36 -0.75 4.34 3.99 1x65A9 ALA 48 HB3 0.15 0.01 0.08 -0.04 1.41 1.61 1x65A9 ASP 49 H 0.06 -0.15 0.29 -0.55 8.40 8.05 1x65A9 ASP 49 HA 0.03 0.19 0.91 -0.75 4.63 5.01 1x65A9 ASP 49 HB2 0.06 0.03 0.12 -0.04 2.71 2.88 1x65A9 ASP 49 HB3 0.02 0.05 -0.04 -0.04 2.70 2.69 1x65A9 GLU 50 H -0.01 0.19 0.15 -0.55 8.60 8.38 1x65A9 GLU 50 HA 0.01 0.28 0.60 -0.75 4.29 4.42 1x65A9 GLU 50 HB2 -0.03 0.12 0.10 -0.04 2.09 2.25 1x65A9 GLU 50 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 1x65A9 GLU 50 HG2 -0.06 -0.04 -0.14 -0.04 2.34 2.07 1x65A9 GLU 50 HG3 -0.06 -0.07 -0.06 -0.04 2.34 2.11 1x65A9 VAL 51 H 0.03 0.27 0.39 -0.55 8.24 8.39 1x65A9 VAL 51 HA -0.00 0.28 0.80 -0.75 4.13 4.45 1x65A9 VAL 51 HB -0.03 -0.03 -0.15 -0.04 2.12 1.86 1x65A9 VAL 51 HG13 -0.10 -0.00 -0.44 -0.04 0.97 0.39 1x65A9 VAL 51 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.76 1x65A9 GLU 52 H 0.02 0.54 0.25 -0.55 8.60 8.87 1x65A9 GLU 52 HA -0.07 0.25 1.04 -0.75 4.29 4.76 1x65A9 GLU 52 HB2 -0.03 0.00 0.03 -0.04 2.09 2.05 1x65A9 GLU 52 HB3 -0.02 0.03 0.18 -0.04 1.99 2.13 1x65A9 GLU 52 HG2 -0.09 -0.02 -0.10 -0.04 2.34 2.09 1x65A9 GLU 52 HG3 -0.10 -0.02 -0.09 -0.04 2.34 2.08 1x65A9 PHE 53 H -0.41 0.55 0.33 -0.55 8.34 8.27 1x65A9 PHE 53 HA -0.09 0.38 0.89 -0.75 4.62 5.04 1x65A9 PHE 53 HB2 -0.12 -0.14 0.07 -0.04 3.15 2.91 1x65A9 PHE 53 HB3 -0.13 0.02 -0.23 -0.04 3.06 2.69 1x65A9 PHE 53 HD2 -0.10 0.00 -0.40 -0.04 7.28 6.74 1x65A9 PHE 53 HE2 -0.06 -0.01 -0.21 -0.04 7.38 7.06 1x65A9 PHE 53 HZ -0.03 -0.01 -0.24 -0.04 7.32 7.00 1x65A9 THR 54 H 0.04 0.14 0.25 -0.55 8.28 8.15 1x65A9 THR 54 HA -0.10 0.14 0.89 -0.75 4.39 4.57 1x65A9 THR 54 HB -0.00 -0.03 0.13 -0.04 4.32 4.38 1x65A9 THR 54 HG23 -0.01 0.04 -0.24 -0.04 1.22 0.97 1x65A9 VAL 55 H -0.07 0.35 0.24 -0.55 8.24 8.21 1x65A9 VAL 55 HA 0.10 0.19 0.97 -0.75 4.13 4.63 1x65A9 VAL 55 HB -0.01 0.02 0.13 -0.04 2.12 2.22 1x65A9 VAL 55 HG13 0.09 -0.01 -0.20 -0.04 0.97 0.81 1x65A9 VAL 55 HG23 0.16 -0.01 -0.25 -0.04 0.95 0.80 1x65A9 VAL 56 H 0.09 0.17 0.20 -0.55 8.24 8.15 1x65A9 VAL 56 HA 0.03 0.22 0.89 -0.75 4.13 4.52 1x65A9 VAL 56 HB 0.03 0.09 0.04 -0.04 2.12 2.24 1x65A9 VAL 56 HG13 0.02 0.04 -0.19 -0.04 0.97 0.80 1x65A9 VAL 56 HG23 0.07 -0.01 -0.08 -0.04 0.95 0.88 1x65A9 PRO 57 HA 0.04 -0.06 0.51 -0.51 4.44 4.42 1x65A9 PRO 57 HB2 0.03 0.09 -0.02 -0.04 2.28 2.33 1x65A9 PRO 57 HB3 0.03 0.01 0.12 -0.04 2.02 2.13 1x65A9 PRO 57 HG2 0.02 0.04 0.08 -0.04 2.03 2.13 1x65A9 PRO 57 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 1x65A9 PRO 57 HD2 0.02 0.14 0.25 -0.04 3.68 4.05 1x65A9 PRO 57 HD3 0.03 0.16 0.18 -0.04 3.65 3.97 1x65A9 ASP 58 H 0.04 0.05 0.21 -0.55 8.40 8.15 1x65A9 ASP 58 HA 0.02 0.26 0.82 -0.75 4.63 4.98 1x65A9 ASP 58 HB2 0.03 -0.07 -0.13 -0.04 2.71 2.50 1x65A9 ASP 58 HB3 0.01 -0.10 -0.15 -0.04 2.70 2.43 1x65A9 MET 59 H 0.01 0.20 0.01 -0.55 8.47 8.14 1x65A9 MET 59 HA 0.01 0.12 0.66 -0.75 4.52 4.57 1x65A9 MET 59 HB2 0.01 0.01 0.18 -0.04 2.15 2.31 1x65A9 MET 59 HB3 0.01 0.09 -0.13 -0.04 2.03 1.97 1x65A9 MET 59 HG2 0.01 -0.03 -0.02 -0.04 2.63 2.55 1x65A9 MET 59 HG3 0.01 0.02 0.03 -0.04 2.56 2.58 1x65A9 MET 59 HE3 0.01 -0.00 -0.05 -0.04 2.10 2.02 1x65A9 LEU 60 H 0.01 0.08 -0.01 -0.55 8.37 7.91 1x65A9 LEU 60 HA 0.01 0.22 0.82 -0.75 4.35 4.64 1x65A9 LEU 60 HB2 0.00 -0.04 0.00 -0.04 1.64 1.56 1x65A9 LEU 60 HB3 0.00 0.06 0.17 -0.04 1.64 1.84 1x65A9 LEU 60 HG 0.01 0.09 -0.35 -0.04 1.64 1.34 1x65A9 LEU 60 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 1x65A9 LEU 60 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1x65A9 SER 61 H 0.01 -0.04 -0.03 -0.55 8.46 7.86 1x65A9 SER 61 HA 0.01 0.00 0.37 -0.75 4.49 4.12 1x65A9 SER 61 HB2 0.01 0.26 0.04 -0.04 3.95 4.22 1x65A9 SER 61 HB3 0.01 -0.05 0.10 -0.04 3.93 3.94 1x65A9 ALA 62 H 0.01 0.12 0.14 -0.55 8.40 8.12 1x65A9 ALA 62 HA 0.01 0.01 0.32 -0.75 4.34 3.93 1x65A9 ALA 62 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 1x65A9 GLN 63 H 0.02 -0.00 -0.54 -0.55 8.47 7.40 1x65A9 GLN 63 HA 0.03 0.18 0.62 -0.75 4.36 4.43 1x65A9 GLN 63 HB2 0.01 0.00 -0.29 -0.04 2.15 1.83 1x65A9 GLN 63 HB3 -0.00 -0.08 -0.08 -0.04 2.02 1.81 1x65A9 GLN 63 HG2 -0.03 -0.06 -0.04 -0.04 2.40 2.23 1x65A9 GLN 63 HG3 -0.01 0.07 0.12 -0.04 2.39 2.53 1x65A9 GLN 63 HE21 0.01 0.04 0.06 -0.04 6.97 7.04 1x65A9 GLN 63 HE22 0.01 -0.07 -0.03 -0.04 7.69 7.55 1x65A9 ARG 64 H 0.02 0.31 0.10 -0.55 8.46 8.34 1x65A9 ARG 64 HA 0.06 -0.06 0.49 -0.75 4.34 4.07 1x65A9 ARG 64 HB2 0.10 0.06 -0.38 -0.04 1.90 1.64 1x65A9 ARG 64 HB3 0.19 0.10 -0.07 -0.04 1.80 1.97 1x65A9 ARG 64 HG2 0.13 0.05 0.03 -0.04 1.67 1.84 1x65A9 ARG 64 HG3 0.08 -0.11 0.21 -0.04 1.67 1.81 1x65A9 ARG 64 HD2 0.07 -0.02 0.05 -0.04 3.22 3.28 1x65A9 ARG 64 HD3 0.06 0.04 0.05 -0.04 3.22 3.34 1x65A9 ASN 65 H 0.07 -0.01 0.17 -0.55 8.53 8.22 1x65A9 ASN 65 HA 0.11 0.19 0.46 -0.75 4.76 4.76 1x65A9 ASN 65 HB2 0.10 -0.07 0.01 -0.04 2.88 2.88 1x65A9 ASN 65 HB3 0.08 0.03 -0.14 -0.04 2.79 2.71 1x65A9 ASN 65 HD21 0.07 0.02 -0.12 -0.04 7.03 6.97 1x65A9 ASN 65 HD22 0.09 0.00 -0.06 -0.04 7.74 7.73 1x65A9 HIS 66 H 0.27 0.22 0.32 -0.55 8.41 8.67 1x65A9 HIS 66 HA -0.18 0.12 0.60 -0.75 4.63 4.41 1x65A9 HIS 66 HB2 -0.21 -0.08 0.18 -0.04 3.26 3.11 1x65A9 HIS 66 HB3 -0.09 0.22 -0.15 -0.04 3.20 3.13 1x65A9 HIS 66 HD2 0.02 -0.04 0.05 -0.04 6.97 6.95 1x65A9 HIS 66 HE1 0.03 -0.03 -0.06 -0.04 7.75 7.64 1x65A9 ALA 67 H -0.21 0.14 0.13 -0.55 8.40 7.92 1x65A9 ALA 67 HA 0.02 0.21 0.78 -0.75 4.34 4.60 1x65A9 ALA 67 HB3 -0.42 -0.01 -0.07 -0.04 1.41 0.87 1x65A9 ILE 68 H -0.08 0.12 0.25 -0.55 8.25 8.00 1x65A9 ILE 68 HA -0.16 0.12 0.97 -0.75 4.18 4.35 1x65A9 ILE 68 HB -0.05 0.01 0.07 -0.04 1.89 1.88 1x65A9 ILE 68 HG12 -0.08 0.10 0.17 -0.04 1.49 1.64 1x65A9 ILE 68 HG13 -0.03 -0.01 0.06 -0.04 1.21 1.18 1x65A9 ILE 68 HG23 -0.28 0.05 -0.13 -0.04 0.93 0.53 1x65A9 ILE 68 HD13 0.01 0.02 -0.01 -0.04 0.88 0.86 1x65A9 ARG 69 H -0.03 0.09 0.19 -0.55 8.46 8.16 1x65A9 ARG 69 HA -0.02 0.08 0.44 -0.75 4.34 4.09 1x65A9 ARG 69 HB2 -0.01 0.07 -0.04 -0.04 1.90 1.87 1x65A9 ARG 69 HB3 -0.02 0.05 0.12 -0.04 1.80 1.91 1x65A9 ARG 69 HG2 -0.01 -0.10 0.03 -0.04 1.67 1.55 1x65A9 ARG 69 HG3 -0.01 0.04 -0.01 -0.04 1.67 1.65 1x65A9 ARG 69 HD2 -0.01 0.04 0.01 -0.04 3.22 3.22 1x65A9 ARG 69 HD3 -0.01 -0.01 0.08 -0.04 3.22 3.24 1x65A9 ILE 70 H -0.05 0.27 -0.10 -0.55 8.25 7.83 1x65A9 ILE 70 HA -0.03 0.16 0.36 -0.75 4.18 3.92 1x65A9 ILE 70 HB -0.10 -0.08 -0.11 -0.04 1.89 1.56 1x65A9 ILE 70 HG12 -0.19 0.04 -0.27 -0.04 1.49 1.03 1x65A9 ILE 70 HG13 -0.08 -0.09 -0.30 -0.04 1.21 0.70 1x65A9 ILE 70 HG23 -0.18 0.00 -0.28 -0.04 0.93 0.44 1x65A9 ILE 70 HD13 -0.19 -0.01 -0.13 -0.04 0.88 0.51 1x65A9 LYS 71 H -0.01 0.35 0.30 -0.55 8.42 8.50 1x65A9 LYS 71 HA -0.03 0.17 0.88 -0.75 4.32 4.59 1x65A9 LYS 71 HB2 -0.02 0.06 -0.03 -0.04 1.87 1.83 1x65A9 LYS 71 HB3 -0.02 -0.06 0.17 -0.04 1.79 1.84 1x65A9 LYS 71 HG2 -0.02 0.06 -0.18 -0.04 1.46 1.28 1x65A9 LYS 71 HG3 -0.02 0.06 0.02 -0.04 1.46 1.48 1x65A9 LYS 71 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 1x65A9 LYS 71 HD3 -0.02 -0.01 0.00 -0.04 1.68 1.61 1x65A9 LYS 71 HE2 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1x65A9 LYS 71 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.94 1x65A9 LYS 72 H -0.03 0.20 0.04 -0.55 8.42 8.07 1x65A9 LYS 72 HA -0.02 0.20 0.59 -0.75 4.32 4.33 1x65A9 LYS 72 HB2 -0.02 -0.04 0.04 -0.04 1.87 1.81 1x65A9 LYS 72 HB3 -0.01 0.01 -0.04 -0.04 1.79 1.71 1x65A9 LYS 72 HG2 0.00 0.03 -0.06 -0.04 1.46 1.39 1x65A9 LYS 72 HG3 -0.01 0.14 0.02 -0.04 1.46 1.57 1x65A9 LYS 72 HD2 0.00 -0.10 -0.19 -0.04 1.69 1.36 1x65A9 LYS 72 HD3 -0.00 -0.06 -0.25 -0.04 1.68 1.33 1x65A9 LYS 72 HE2 0.04 -0.01 -0.07 -0.04 2.99 2.91 1x65A9 LYS 72 HE3 0.07 0.09 -0.19 -0.04 2.99 2.93 1x65A9 LEU 73 H -0.02 0.48 0.15 -0.55 8.37 8.44 1x65A9 LEU 73 HA -0.02 0.23 0.85 -0.75 4.35 4.65 1x65A9 LEU 73 HB2 -0.03 -0.13 -0.04 -0.04 1.64 1.39 1x65A9 LEU 73 HB3 -0.03 0.04 0.02 -0.04 1.64 1.63 1x65A9 LEU 73 HG -0.02 0.10 -0.23 -0.04 1.64 1.45 1x65A9 LEU 73 HD13 -0.04 -0.04 -0.22 -0.04 0.93 0.59 1x65A9 LEU 73 HD23 -0.03 0.02 -0.08 -0.04 0.89 0.76 1x65A9 PRO 74 HA -0.01 0.05 0.44 -0.51 4.44 4.41 1x65A9 PRO 74 HB2 -0.01 0.12 -0.01 -0.04 2.28 2.34 1x65A9 PRO 74 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1x65A9 PRO 74 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 1x65A9 PRO 74 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1x65A9 PRO 74 HD2 -0.02 0.04 0.21 -0.04 3.68 3.87 1x65A9 PRO 74 HD3 -0.01 0.24 0.19 -0.04 3.65 4.02 1x65A9 LYS 75 H -0.01 0.11 0.17 -0.55 8.42 8.14 1x65A9 LYS 75 HA -0.03 0.02 0.44 -0.75 4.32 4.00 1x65A9 LYS 75 HB2 0.00 -0.02 0.20 -0.04 1.87 2.01 1x65A9 LYS 75 HB3 0.01 0.05 -0.01 -0.04 1.79 1.79 1x65A9 LYS 75 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 1x65A9 LYS 75 HG3 -0.01 0.00 0.07 -0.04 1.46 1.48 1x65A9 LYS 75 HD2 0.05 0.05 0.01 -0.04 1.69 1.77 1x65A9 LYS 75 HD3 0.02 -0.02 0.06 -0.04 1.68 1.70 1x65A9 LYS 75 HE2 0.03 0.01 -0.00 -0.04 2.99 2.99 1x65A9 LYS 75 HE3 0.08 0.02 -0.02 -0.04 2.99 3.03 1x65A9 GLY 76 H -0.02 0.18 0.13 -0.55 8.43 8.17 1x65A9 GLY 76 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 1x65A9 GLY 76 HA3 -0.01 0.21 0.85 -0.51 4.01 4.55 1x65A9 THR 77 H -0.03 0.34 -0.23 -0.55 8.28 7.82 1x65A9 THR 77 HA -0.03 0.04 0.35 -0.75 4.39 3.99 1x65A9 THR 77 HB -0.04 -0.09 0.12 -0.04 4.32 4.27 1x65A9 THR 77 HG23 -0.05 -0.01 -0.14 -0.04 1.22 0.99 1x65A9 VAL 78 H -0.06 0.06 -0.02 -0.55 8.24 7.67 1x65A9 VAL 78 HA -0.09 0.27 0.84 -0.75 4.13 4.39 1x65A9 VAL 78 HB -0.09 -0.01 -0.03 -0.04 2.12 1.95 1x65A9 VAL 78 HG13 -0.10 -0.03 -0.16 -0.04 0.97 0.65 1x65A9 VAL 78 HG23 -0.20 0.02 0.06 -0.04 0.95 0.79 1x65A9 SER 79 H -0.22 0.29 0.16 -0.55 8.46 8.15 1x65A9 SER 79 HA -0.02 -0.00 0.25 -0.75 4.49 3.97 1x65A9 SER 79 HB2 -0.01 0.16 -0.66 -0.04 3.95 3.40 1x65A9 SER 79 HB3 0.05 -0.00 -0.18 -0.04 3.93 3.76 1x65A9 PHE 80 H 0.37 -0.01 0.05 -0.55 8.34 8.19 1x65A9 PHE 80 HA 0.05 0.28 0.97 -0.75 4.62 5.16 1x65A9 PHE 80 HB2 0.10 -0.16 0.10 -0.04 3.15 3.15 1x65A9 PHE 80 HB3 0.07 0.10 0.01 -0.04 3.06 3.20 1x65A9 PHE 80 HD2 0.06 -0.00 -0.04 -0.04 7.28 7.25 1x65A9 PHE 80 HE2 0.02 0.06 -0.14 -0.04 7.38 7.28 1x65A9 PHE 80 HZ 0.04 -0.02 -0.08 -0.04 7.32 7.22 1x65A9 HIS 81 H 0.32 -0.09 0.07 -0.55 8.41 8.16 1x65A9 HIS 81 HA 0.08 0.20 0.61 -0.75 4.63 4.77 1x65A9 HIS 81 HB2 0.08 0.15 -0.13 -0.04 3.26 3.33 1x65A9 HIS 81 HB3 0.08 -0.09 0.02 -0.04 3.20 3.17 1x65A9 HIS 81 HD2 0.04 0.03 0.06 -0.04 6.97 7.04 1x65A9 HIS 81 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.68 1x65A9 SER 82 H 0.11 0.10 0.04 -0.55 8.46 8.15 1x65A9 SER 82 HA -0.07 0.20 0.71 -0.75 4.49 4.57 1x65A9 SER 82 HB2 -0.16 -0.03 0.07 -0.04 3.95 3.78 1x65A9 SER 82 HB3 -0.10 0.03 0.07 -0.04 3.93 3.88 1x65A9 HIS 83 H 0.14 0.18 0.02 -0.55 8.41 8.21 1x65A9 HIS 83 HA 0.01 0.16 0.81 -0.75 4.63 4.85 1x65A9 HIS 83 HB2 0.13 -0.14 0.05 -0.04 3.26 3.26 1x65A9 HIS 83 HB3 0.07 0.04 0.13 -0.04 3.20 3.39 1x65A9 HIS 83 HD2 0.03 -0.05 -0.32 -0.04 6.97 6.58 1x65A9 HIS 83 HE1 0.02 -0.01 -0.06 -0.04 7.75 7.66 1x65A9 SER 84 H -0.28 0.25 0.14 -0.55 8.46 8.03 1x65A9 SER 84 HA 0.01 0.12 0.86 -0.75 4.49 4.73 1x65A9 SER 84 HB2 -0.03 0.01 0.00 -0.04 3.95 3.89 1x65A9 SER 84 HB3 -0.03 0.02 -0.19 -0.04 3.93 3.69 1x65A9 GLY 85 H 0.03 0.13 -0.05 -0.55 8.43 7.99 1x65A9 GLY 85 HA2 -0.03 0.10 0.40 -0.51 4.01 3.97 1x65A9 GLY 85 HA3 -0.04 0.06 0.39 -0.51 4.01 3.90 1x65A9 PRO 86 HA 0.02 -0.00 0.51 -0.51 4.44 4.46 1x65A9 PRO 86 HB2 0.00 0.13 0.00 -0.04 2.28 2.37 1x65A9 PRO 86 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1x65A9 PRO 86 HG2 -0.01 0.05 0.10 -0.04 2.03 2.14 1x65A9 PRO 86 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1x65A9 PRO 86 HD2 -0.01 0.14 0.13 -0.04 3.68 3.89 1x65A9 PRO 86 HD3 0.00 0.05 0.11 -0.04 3.65 3.77 1x65A9 SER 87 H 0.01 0.07 0.22 -0.55 8.46 8.21 1x65A9 SER 87 HA -0.03 0.10 0.41 -0.75 4.49 4.22 1x65A9 SER 87 HB2 -0.01 0.06 0.14 -0.04 3.95 4.10 1x65A9 SER 87 HB3 -0.02 -0.04 0.02 -0.04 3.93 3.84 1x65A9 SER 88 H -0.05 0.16 0.05 -0.55 8.46 8.07 1x65A9 SER 88 HA -0.02 0.18 0.87 -0.75 4.49 4.77 1x65A9 SER 88 HB2 -0.02 0.01 0.09 -0.04 3.95 3.99 1x65A9 SER 88 HB3 -0.02 -0.01 0.14 -0.04 3.93 4.00 1x65A9 GLY 89 H -0.02 0.21 -0.12 -0.55 8.43 7.95 1x65A9 GLY 89 HA2 -0.01 0.09 0.16 -0.51 4.01 3.73 1x65A9 GLY 89 HA3 -0.03 0.15 0.34 -0.51 4.01 3.95