============================================================================= 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 -10.882 -26.960 -15.190 -99.200 -91.000 PHE 22 1.000 -10.099 -23.896 -21.351 -99.200 -91.000 PHE 33 1.000 -7.369 -25.084 -18.640 -99.200 -91.000 PHE 34 1.000 -11.298 -18.959 -14.991 -99.200 -91.000 HIS 35 0.900 -5.635 -22.722 -11.297 -99.200 -91.000 PHE 36 1.000 -15.226 -20.630 -10.277 -99.200 -91.000 HIS 46 0.900 -23.748 -15.563 -16.459 -99.200 -91.000 PHE 53 1.000 -6.281 -12.974 -17.177 -99.200 -91.000 HIS 66 0.900 -0.002 -17.465 -11.674 -99.200 -91.000 PHE 80 1.000 -13.708 -10.422 -28.429 -99.200 -91.000 HIS 81 0.900 -9.531 -4.088 -34.674 -99.200 -91.000 HIS 83 0.900 -19.015 2.221 -31.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x65A17 GLY 1 HA2 0.00 -0.11 0.24 -0.51 4.01 3.63 1x65A17 GLY 1 HA3 0.00 -0.02 0.15 -0.51 4.01 3.63 1x65A17 SER 2 H 0.01 0.07 0.12 -0.55 8.46 8.11 1x65A17 SER 2 HA 0.01 0.23 0.92 -0.75 4.49 4.89 1x65A17 SER 2 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 1x65A17 SER 2 HB3 0.01 0.01 0.14 -0.04 3.93 4.04 1x65A17 SER 3 H 0.01 0.25 0.22 -0.55 8.46 8.40 1x65A17 SER 3 HA 0.01 0.16 0.64 -0.75 4.49 4.55 1x65A17 SER 3 HB2 0.01 0.05 -0.24 -0.04 3.95 3.73 1x65A17 SER 3 HB3 0.02 -0.01 -0.10 -0.04 3.93 3.79 1x65A17 GLY 4 H 0.02 0.17 0.07 -0.55 8.43 8.14 1x65A17 GLY 4 HA2 0.02 0.12 0.47 -0.51 4.01 4.12 1x65A17 GLY 4 HA3 0.03 0.03 0.39 -0.51 4.01 3.95 1x65A17 SER 5 H 0.02 0.69 -0.17 -0.55 8.46 8.45 1x65A17 SER 5 HA 0.02 0.10 0.84 -0.75 4.49 4.70 1x65A17 SER 5 HB2 0.01 -0.07 -0.19 -0.04 3.95 3.66 1x65A17 SER 5 HB3 0.01 0.05 -0.00 -0.04 3.93 3.95 1x65A17 SER 6 H 0.02 0.10 -0.01 -0.55 8.46 8.03 1x65A17 SER 6 HA 0.01 0.25 0.96 -0.75 4.49 4.95 1x65A17 SER 6 HB2 0.02 -0.02 0.01 -0.04 3.95 3.91 1x65A17 SER 6 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1x65A17 GLY 7 H 0.02 0.14 0.16 -0.55 8.43 8.20 1x65A17 GLY 7 HA2 -0.01 0.22 1.00 -0.51 4.01 4.72 1x65A17 GLY 7 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 1x65A17 ARG 8 H -0.02 0.24 0.11 -0.55 8.46 8.23 1x65A17 ARG 8 HA -0.02 0.11 0.87 -0.75 4.34 4.54 1x65A17 ARG 8 HB2 -0.06 0.01 0.10 -0.04 1.90 1.91 1x65A17 ARG 8 HB3 -0.07 0.05 -0.10 -0.04 1.80 1.64 1x65A17 ARG 8 HG2 -0.02 0.04 -0.13 -0.04 1.67 1.52 1x65A17 ARG 8 HG3 -0.01 -0.11 -0.29 -0.04 1.67 1.22 1x65A17 ARG 8 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.11 1x65A17 ARG 8 HD3 -0.03 0.03 -0.03 -0.04 3.22 3.15 1x65A17 GLU 9 H -0.11 0.45 0.41 -0.55 8.60 8.80 1x65A17 GLU 9 HA -0.15 0.18 0.96 -0.75 4.29 4.53 1x65A17 GLU 9 HB2 -0.05 0.01 0.10 -0.04 2.09 2.11 1x65A17 GLU 9 HB3 -0.11 -0.05 0.10 -0.04 1.99 1.89 1x65A17 GLU 9 HG2 -0.03 0.02 -0.03 -0.04 2.34 2.26 1x65A17 GLU 9 HG3 -0.01 0.00 -0.23 -0.04 2.34 2.07 1x65A17 MET 10 H -0.23 0.19 0.28 -0.55 8.47 8.16 1x65A17 MET 10 HA -0.61 0.21 0.89 -0.75 4.52 4.25 1x65A17 MET 10 HB2 -0.20 -0.01 0.04 -0.04 2.15 1.94 1x65A17 MET 10 HB3 -0.28 -0.03 -0.05 -0.04 2.03 1.64 1x65A17 MET 10 HG2 -0.18 -0.12 0.10 -0.04 2.63 2.39 1x65A17 MET 10 HG3 -0.16 -0.03 -0.08 -0.04 2.56 2.25 1x65A17 MET 10 HE3 -0.10 -0.00 -0.07 -0.04 2.10 1.88 1x65A17 GLY 11 H -0.16 0.28 0.18 -0.55 8.43 8.19 1x65A17 GLY 11 HA2 -0.08 0.10 0.73 -0.51 4.01 4.26 1x65A17 GLY 11 HA3 0.02 0.00 0.17 -0.51 4.01 3.69 1x65A17 VAL 12 H 0.11 0.48 0.10 -0.55 8.24 8.38 1x65A17 VAL 12 HA 0.06 0.48 0.93 -0.75 4.13 4.84 1x65A17 VAL 12 HB 0.12 -0.01 -0.10 -0.04 2.12 2.09 1x65A17 VAL 12 HG13 0.16 0.04 -0.28 -0.04 0.97 0.84 1x65A17 VAL 12 HG23 0.27 -0.01 0.01 -0.04 0.95 1.18 1x65A17 ILE 13 H 0.05 0.30 0.32 -0.55 8.25 8.37 1x65A17 ILE 13 HA 0.11 0.17 0.73 -0.75 4.18 4.44 1x65A17 ILE 13 HB 0.06 -0.05 0.37 -0.04 1.89 2.23 1x65A17 ILE 13 HG12 -0.01 0.10 0.11 -0.04 1.49 1.64 1x65A17 ILE 13 HG13 -0.02 0.00 0.01 -0.04 1.21 1.16 1x65A17 ILE 13 HG23 0.17 -0.03 -0.14 -0.04 0.93 0.89 1x65A17 ILE 13 HD13 -0.18 -0.02 -0.08 -0.04 0.88 0.56 1x65A17 ALA 14 H 0.19 0.46 0.37 -0.55 8.40 8.87 1x65A17 ALA 14 HA 0.08 0.18 0.72 -0.75 4.34 4.57 1x65A17 ALA 14 HB3 0.11 -0.02 -0.00 -0.04 1.41 1.46 1x65A17 ALA 15 H 0.23 0.20 0.24 -0.55 8.40 8.53 1x65A17 ALA 15 HA 0.09 0.26 0.80 -0.75 4.34 4.74 1x65A17 ALA 15 HB3 0.14 -0.03 -0.02 -0.04 1.41 1.46 1x65A17 MET 16 H 0.03 0.14 0.11 -0.55 8.47 8.20 1x65A17 MET 16 HA 0.21 0.12 0.46 -0.75 4.52 4.56 1x65A17 MET 16 HB2 0.03 -0.02 -0.09 -0.04 2.15 2.03 1x65A17 MET 16 HB3 0.14 0.05 0.08 -0.04 2.03 2.26 1x65A17 MET 16 HG2 0.25 0.15 -0.08 -0.04 2.63 2.91 1x65A17 MET 16 HG3 0.08 -0.09 -0.63 -0.04 2.56 1.89 1x65A17 MET 16 HE3 0.31 0.03 -0.18 -0.04 2.10 2.21 1x65A17 ARG 17 H -0.12 -0.07 0.20 -0.55 8.46 7.93 1x65A17 ARG 17 HA -0.17 -0.00 0.38 -0.75 4.34 3.79 1x65A17 ARG 17 HB2 -0.52 0.10 0.08 -0.04 1.90 1.52 1x65A17 ARG 17 HB3 -0.50 0.03 -0.03 -0.04 1.80 1.26 1x65A17 ARG 17 HG2 -0.19 0.04 0.02 -0.04 1.67 1.50 1x65A17 ARG 17 HG3 -0.15 0.01 0.09 -0.04 1.67 1.58 1x65A17 ARG 17 HD2 -0.10 -0.04 0.09 -0.04 3.22 3.13 1x65A17 ARG 17 HD3 -0.02 0.06 0.03 -0.04 3.22 3.24 1x65A17 ASP 18 H -0.23 0.08 0.16 -0.55 8.40 7.87 1x65A17 ASP 18 HA -0.33 0.08 0.46 -0.75 4.63 4.09 1x65A17 ASP 18 HB2 -0.17 -0.04 0.23 -0.04 2.71 2.69 1x65A17 ASP 18 HB3 -0.18 0.02 0.16 -0.04 2.70 2.66 1x65A17 GLY 19 H -0.60 0.29 0.26 -0.55 8.43 7.82 1x65A17 GLY 19 HA2 -0.19 -0.03 0.40 -0.51 4.01 3.67 1x65A17 GLY 19 HA3 -0.16 0.19 0.87 -0.51 4.01 4.41 1x65A17 PHE 20 H -0.58 0.28 -0.30 -0.55 8.34 7.19 1x65A17 PHE 20 HA -0.15 0.08 0.52 -0.75 4.62 4.32 1x65A17 PHE 20 HB2 -0.28 0.07 0.24 -0.04 3.15 3.14 1x65A17 PHE 20 HB3 -0.09 0.01 -0.11 -0.04 3.06 2.83 1x65A17 PHE 20 HD2 -0.13 0.05 -0.21 -0.04 7.28 6.95 1x65A17 PHE 20 HE2 -0.04 0.00 -0.09 -0.04 7.38 7.21 1x65A17 PHE 20 HZ -0.05 0.00 -0.07 -0.04 7.32 7.17 1x65A17 GLY 21 H -0.43 0.24 0.06 -0.55 8.43 7.75 1x65A17 GLY 21 HA2 -0.12 0.02 0.40 -0.51 4.01 3.80 1x65A17 GLY 21 HA3 0.06 0.14 0.05 -0.51 4.01 3.75 1x65A17 PHE 22 H 0.37 0.31 0.22 -0.55 8.34 8.69 1x65A17 PHE 22 HA 0.09 0.24 0.54 -0.75 4.62 4.75 1x65A17 PHE 22 HB2 0.04 -0.06 -0.11 -0.04 3.15 2.97 1x65A17 PHE 22 HB3 -0.01 -0.02 -0.05 -0.04 3.06 2.94 1x65A17 PHE 22 HD2 -0.23 -0.07 -0.19 -0.04 7.28 6.75 1x65A17 PHE 22 HE2 -1.18 0.00 -0.07 -0.04 7.38 6.09 1x65A17 PHE 22 HZ -0.39 0.02 -0.04 -0.04 7.32 6.87 1x65A17 ILE 23 H 0.31 0.11 0.11 -0.55 8.25 8.24 1x65A17 ILE 23 HA 0.17 0.25 0.94 -0.75 4.18 4.79 1x65A17 ILE 23 HB 0.23 -0.03 0.13 -0.04 1.89 2.17 1x65A17 ILE 23 HG12 -0.05 0.07 -0.30 -0.04 1.49 1.17 1x65A17 ILE 23 HG13 0.34 0.07 -0.33 -0.04 1.21 1.25 1x65A17 ILE 23 HG23 0.16 0.03 -0.27 -0.04 0.93 0.81 1x65A17 ILE 23 HD13 -0.26 -0.00 -0.18 -0.04 0.88 0.40 1x65A17 LYS 24 H 0.13 0.52 0.22 -0.55 8.42 8.74 1x65A17 LYS 24 HA 0.07 0.06 0.54 -0.75 4.32 4.23 1x65A17 LYS 24 HB2 0.05 -0.07 0.06 -0.04 1.87 1.86 1x65A17 LYS 24 HB3 0.12 0.01 0.15 -0.04 1.79 2.03 1x65A17 LYS 24 HG2 0.06 0.05 -0.06 -0.04 1.46 1.47 1x65A17 LYS 24 HG3 0.01 -0.04 -0.05 -0.04 1.46 1.34 1x65A17 LYS 24 HD2 0.30 -0.07 -0.35 -0.04 1.69 1.52 1x65A17 LYS 24 HD3 0.14 0.15 -0.10 -0.04 1.68 1.82 1x65A17 LYS 24 HE2 -0.05 -0.05 -0.05 -0.04 2.99 2.80 1x65A17 LYS 24 HE3 -0.24 -0.04 -0.09 -0.04 2.99 2.58 1x65A17 CYS 25 H 0.09 0.21 0.18 -0.55 8.50 8.43 1x65A17 CYS 25 HA 0.04 0.03 0.57 -0.75 4.58 4.47 1x65A17 CYS 25 HB2 0.08 0.10 0.14 -0.04 2.97 3.25 1x65A17 CYS 25 HB3 0.05 -0.16 0.06 -0.04 2.97 2.87 1x65A17 VAL 26 H -0.07 0.16 0.28 -0.55 8.24 8.06 1x65A17 VAL 26 HA 0.12 0.15 0.53 -0.75 4.13 4.19 1x65A17 VAL 26 HB -0.21 -0.09 0.25 -0.04 2.12 2.04 1x65A17 VAL 26 HG13 -0.25 -0.00 0.05 -0.04 0.97 0.73 1x65A17 VAL 26 HG23 -0.82 0.05 0.03 -0.04 0.95 0.17 1x65A17 ASP 27 H -0.03 0.01 0.14 -0.55 8.40 7.97 1x65A17 ASP 27 HA 0.03 0.14 0.53 -0.75 4.63 4.57 1x65A17 ASP 27 HB2 -0.02 -0.04 0.19 -0.04 2.71 2.79 1x65A17 ASP 27 HB3 0.00 0.01 -0.03 -0.04 2.70 2.64 1x65A17 ARG 28 H 0.03 -0.08 -0.16 -0.55 8.46 7.70 1x65A17 ARG 28 HA 0.03 0.19 0.75 -0.75 4.34 4.55 1x65A17 ARG 28 HB2 0.04 -0.06 0.08 -0.04 1.90 1.93 1x65A17 ARG 28 HB3 0.04 -0.03 -0.01 -0.04 1.80 1.76 1x65A17 ARG 28 HG2 0.03 0.05 0.00 -0.04 1.67 1.71 1x65A17 ARG 28 HG3 0.03 -0.02 -0.08 -0.04 1.67 1.55 1x65A17 ARG 28 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.19 1x65A17 ARG 28 HD3 0.05 0.01 -0.02 -0.04 3.22 3.22 1x65A17 ASP 29 H 0.02 0.16 0.06 -0.55 8.40 8.09 1x65A17 ASP 29 HA 0.03 0.28 0.77 -0.75 4.63 4.96 1x65A17 ASP 29 HB2 0.01 -0.02 0.12 -0.04 2.71 2.78 1x65A17 ASP 29 HB3 -0.00 -0.02 0.21 -0.04 2.70 2.85 1x65A17 VAL 30 H 0.02 0.18 -0.44 -0.55 8.24 7.45 1x65A17 VAL 30 HA -0.05 0.16 0.87 -0.75 4.13 4.36 1x65A17 VAL 30 HB -0.01 0.09 -0.01 -0.04 2.12 2.14 1x65A17 VAL 30 HG13 -0.00 0.01 -0.16 -0.04 0.97 0.78 1x65A17 VAL 30 HG23 0.03 -0.03 -0.07 -0.04 0.95 0.85 1x65A17 ARG 31 H -0.16 0.15 0.09 -0.55 8.46 7.98 1x65A17 ARG 31 HA -0.02 0.14 0.33 -0.75 4.34 4.04 1x65A17 ARG 31 HB2 -0.76 0.05 0.06 -0.04 1.90 1.21 1x65A17 ARG 31 HB3 -0.38 -0.14 -0.04 -0.04 1.80 1.21 1x65A17 ARG 31 HG2 -0.19 0.01 -0.10 -0.04 1.67 1.35 1x65A17 ARG 31 HG3 -0.41 0.06 0.03 -0.04 1.67 1.30 1x65A17 ARG 31 HD2 -1.55 0.01 -0.07 -0.04 3.22 1.57 1x65A17 ARG 31 HD3 -0.19 -0.07 -0.10 -0.04 3.22 2.82 1x65A17 MET 32 H 0.14 0.29 0.28 -0.55 8.47 8.63 1x65A17 MET 32 HA 0.10 0.17 0.81 -0.75 4.52 4.85 1x65A17 MET 32 HB2 0.15 0.07 0.03 -0.04 2.15 2.36 1x65A17 MET 32 HB3 0.14 -0.07 0.14 -0.04 2.03 2.20 1x65A17 MET 32 HG2 -0.43 -0.06 -0.23 -0.04 2.63 1.86 1x65A17 MET 32 HG3 -0.04 0.11 -0.18 -0.04 2.56 2.41 1x65A17 MET 32 HE3 0.01 0.00 -0.25 -0.04 2.10 1.82 1x65A17 PHE 33 H 0.23 0.23 0.13 -0.55 8.34 8.38 1x65A17 PHE 33 HA 0.06 0.08 0.49 -0.75 4.62 4.49 1x65A17 PHE 33 HB2 0.05 0.02 0.18 -0.04 3.15 3.36 1x65A17 PHE 33 HB3 -0.11 0.01 -0.02 -0.04 3.06 2.91 1x65A17 PHE 33 HD2 -0.15 -0.01 0.07 -0.04 7.28 7.15 1x65A17 PHE 33 HE2 -0.25 -0.01 -0.01 -0.04 7.38 7.07 1x65A17 PHE 33 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 1x65A17 PHE 34 H 0.02 0.16 0.18 -0.55 8.34 8.14 1x65A17 PHE 34 HA -0.33 0.17 0.92 -0.75 4.62 4.62 1x65A17 PHE 34 HB2 -0.15 0.02 0.07 -0.04 3.15 3.04 1x65A17 PHE 34 HB3 -0.18 0.05 -0.19 -0.04 3.06 2.70 1x65A17 PHE 34 HD2 0.01 0.19 -0.21 -0.04 7.28 7.23 1x65A17 PHE 34 HE2 -0.01 -0.01 -0.19 -0.04 7.38 7.12 1x65A17 PHE 34 HZ 0.14 0.11 -0.11 -0.04 7.32 7.41 1x65A17 HIS 35 H -0.07 0.17 0.22 -0.55 8.41 8.18 1x65A17 HIS 35 HA 0.04 0.31 0.98 -0.75 4.63 5.21 1x65A17 HIS 35 HB2 0.07 -0.12 0.11 -0.04 3.26 3.28 1x65A17 HIS 35 HB3 0.06 0.07 0.11 -0.04 3.20 3.41 1x65A17 HIS 35 HD2 0.06 -0.00 -0.01 -0.04 6.97 6.98 1x65A17 HIS 35 HE1 -0.19 0.04 -0.13 -0.04 7.75 7.42 1x65A17 PHE 36 H 0.36 0.43 0.23 -0.55 8.34 8.80 1x65A17 PHE 36 HA 0.19 0.08 0.57 -0.75 4.62 4.71 1x65A17 PHE 36 HB2 0.06 0.33 0.26 -0.04 3.15 3.76 1x65A17 PHE 36 HB3 0.06 -0.01 0.26 -0.04 3.06 3.33 1x65A17 PHE 36 HD2 0.05 0.01 -0.13 -0.04 7.28 7.17 1x65A17 PHE 36 HE2 0.11 0.00 -0.11 -0.04 7.38 7.34 1x65A17 PHE 36 HZ 0.09 0.05 -0.07 -0.04 7.32 7.35 1x65A17 SER 37 H 0.19 0.12 -0.81 -0.55 8.46 7.41 1x65A17 SER 37 HA 0.10 0.29 0.93 -0.75 4.49 5.06 1x65A17 SER 37 HB2 0.13 -0.04 0.00 -0.04 3.95 4.00 1x65A17 SER 37 HB3 0.08 0.05 0.02 -0.04 3.93 4.03 1x65A17 GLU 38 H 0.10 0.16 0.14 -0.55 8.60 8.46 1x65A17 GLU 38 HA 0.02 0.17 0.66 -0.75 4.29 4.39 1x65A17 GLU 38 HB2 0.01 0.13 0.09 -0.04 2.09 2.28 1x65A17 GLU 38 HB3 -0.02 -0.15 0.10 -0.04 1.99 1.88 1x65A17 GLU 38 HG2 0.06 -0.07 0.16 -0.04 2.34 2.45 1x65A17 GLU 38 HG3 -0.06 0.33 0.29 -0.04 2.34 2.85 1x65A17 ILE 39 H -0.01 0.09 -0.31 -0.55 8.25 7.48 1x65A17 ILE 39 HA -0.06 0.29 0.48 -0.75 4.18 4.15 1x65A17 ILE 39 HB -0.13 0.05 -0.10 -0.04 1.89 1.67 1x65A17 ILE 39 HG12 -0.19 0.03 -0.02 -0.04 1.49 1.27 1x65A17 ILE 39 HG13 -0.12 -0.09 0.06 -0.04 1.21 1.02 1x65A17 ILE 39 HG23 -0.12 -0.00 0.10 -0.04 0.93 0.86 1x65A17 ILE 39 HD13 -0.85 -0.00 -0.03 -0.04 0.88 -0.04 1x65A17 LEU 40 H 0.01 0.11 -0.96 -0.55 8.37 6.98 1x65A17 LEU 40 HA 0.01 0.04 0.28 -0.75 4.35 3.93 1x65A17 LEU 40 HB2 0.02 0.01 0.00 -0.04 1.64 1.63 1x65A17 LEU 40 HB3 0.03 0.05 0.09 -0.04 1.64 1.76 1x65A17 LEU 40 HG 0.01 -0.08 0.05 -0.04 1.64 1.58 1x65A17 LEU 40 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.72 1x65A17 LEU 40 HD23 0.02 -0.02 0.05 -0.04 0.89 0.90 1x65A17 ASP 41 H -0.01 0.17 -0.56 -0.55 8.40 7.46 1x65A17 ASP 41 HA -0.00 -0.02 0.25 -0.75 4.63 4.10 1x65A17 ASP 41 HB2 -0.02 0.31 -0.14 -0.04 2.71 2.82 1x65A17 ASP 41 HB3 -0.01 0.01 -0.14 -0.04 2.70 2.52 1x65A17 GLY 42 H -0.01 0.36 -0.69 -0.55 8.43 7.55 1x65A17 GLY 42 HA2 0.00 -0.09 0.31 -0.51 4.01 3.73 1x65A17 GLY 42 HA3 0.00 0.17 0.85 -0.51 4.01 4.51 1x65A17 ASN 43 H -0.00 0.13 -0.02 -0.55 8.53 8.09 1x65A17 ASN 43 HA 0.00 0.01 0.35 -0.75 4.76 4.37 1x65A17 ASN 43 HB2 -0.02 -0.04 -0.39 -0.04 2.88 2.39 1x65A17 ASN 43 HB3 -0.02 -0.08 -0.03 -0.04 2.79 2.62 1x65A17 ASN 43 HD21 -0.02 -0.16 -0.02 -0.04 7.03 6.79 1x65A17 ASN 43 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.69 1x65A17 GLN 44 H 0.02 0.15 0.07 -0.55 8.47 8.16 1x65A17 GLN 44 HA 0.04 0.01 0.47 -0.75 4.36 4.13 1x65A17 GLN 44 HB2 0.04 -0.04 0.15 -0.04 2.15 2.27 1x65A17 GLN 44 HB3 0.05 0.02 0.17 -0.04 2.02 2.23 1x65A17 GLN 44 HG2 0.11 0.10 -0.03 -0.04 2.40 2.55 1x65A17 GLN 44 HG3 0.10 -0.03 0.05 -0.04 2.39 2.47 1x65A17 GLN 44 HE21 0.08 -0.01 0.01 -0.04 6.97 7.01 1x65A17 GLN 44 HE22 0.05 -0.01 0.01 -0.04 7.69 7.70 1x65A17 LEU 45 H -0.00 0.15 0.31 -0.55 8.37 8.28 1x65A17 LEU 45 HA 0.04 0.04 0.30 -0.75 4.35 3.97 1x65A17 LEU 45 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 1x65A17 LEU 45 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 1x65A17 LEU 45 HG -0.11 0.12 0.15 -0.04 1.64 1.75 1x65A17 LEU 45 HD13 -0.25 -0.03 -0.07 -0.04 0.93 0.54 1x65A17 LEU 45 HD23 -0.07 0.00 -0.09 -0.04 0.89 0.69 1x65A17 HIS 46 H 0.11 0.14 0.13 -0.55 8.41 8.25 1x65A17 HIS 46 HA 0.07 0.16 0.68 -0.75 4.63 4.79 1x65A17 HIS 46 HB2 0.04 0.12 -0.21 -0.04 3.26 3.16 1x65A17 HIS 46 HB3 0.03 0.05 -0.15 -0.04 3.20 3.10 1x65A17 HIS 46 HD2 0.05 0.06 0.03 -0.04 6.97 7.07 1x65A17 HIS 46 HE1 0.03 0.00 0.02 -0.04 7.75 7.76 1x65A17 ILE 47 H -0.96 0.13 0.05 -0.55 8.25 6.92 1x65A17 ILE 47 HA -0.03 0.02 0.33 -0.75 4.18 3.75 1x65A17 ILE 47 HB -0.17 -0.00 0.12 -0.04 1.89 1.80 1x65A17 ILE 47 HG12 -0.37 -0.06 0.02 -0.04 1.49 1.04 1x65A17 ILE 47 HG13 -0.19 0.02 0.00 -0.04 1.21 1.00 1x65A17 ILE 47 HG23 -0.01 0.02 -0.10 -0.04 0.93 0.81 1x65A17 ILE 47 HD13 -0.03 0.01 -0.16 -0.04 0.88 0.65 1x65A17 ALA 48 H 0.05 0.40 0.36 -0.55 8.40 8.67 1x65A17 ALA 48 HA 0.07 -0.03 0.34 -0.75 4.34 3.98 1x65A17 ALA 48 HB3 0.07 0.00 0.08 -0.04 1.41 1.52 1x65A17 ASP 49 H 0.06 -0.07 0.28 -0.55 8.40 8.13 1x65A17 ASP 49 HA 0.05 0.26 0.93 -0.75 4.63 5.12 1x65A17 ASP 49 HB2 0.08 0.15 -0.03 -0.04 2.71 2.87 1x65A17 ASP 49 HB3 0.02 -0.02 -0.06 -0.04 2.70 2.61 1x65A17 GLU 50 H 0.01 0.20 0.16 -0.55 8.60 8.42 1x65A17 GLU 50 HA -0.03 0.41 0.77 -0.75 4.29 4.69 1x65A17 GLU 50 HB2 -0.03 0.13 0.10 -0.04 2.09 2.25 1x65A17 GLU 50 HB3 -0.06 -0.00 -0.02 -0.04 1.99 1.87 1x65A17 GLU 50 HG2 -0.04 -0.08 -0.01 -0.04 2.34 2.16 1x65A17 GLU 50 HG3 0.00 -0.01 -0.08 -0.04 2.34 2.22 1x65A17 VAL 51 H -0.08 0.33 0.27 -0.55 8.24 8.21 1x65A17 VAL 51 HA -0.07 0.20 0.77 -0.75 4.13 4.28 1x65A17 VAL 51 HB 0.00 0.02 -0.22 -0.04 2.12 1.89 1x65A17 VAL 51 HG13 -0.08 0.01 -0.27 -0.04 0.97 0.59 1x65A17 VAL 51 HG23 -0.01 -0.01 -0.12 -0.04 0.95 0.77 1x65A17 GLU 52 H -0.08 0.45 0.13 -0.55 8.60 8.55 1x65A17 GLU 52 HA -0.38 0.24 1.05 -0.75 4.29 4.44 1x65A17 GLU 52 HB2 -0.12 -0.03 -0.08 -0.04 2.09 1.82 1x65A17 GLU 52 HB3 -0.09 0.04 0.06 -0.04 1.99 1.96 1x65A17 GLU 52 HG2 -0.15 0.00 -0.17 -0.04 2.34 1.98 1x65A17 GLU 52 HG3 -0.17 -0.02 -0.19 -0.04 2.34 1.92 1x65A17 PHE 53 H -0.66 0.75 0.34 -0.55 8.34 8.22 1x65A17 PHE 53 HA -0.05 0.29 0.77 -0.75 4.62 4.88 1x65A17 PHE 53 HB2 -0.07 -0.12 0.02 -0.04 3.15 2.95 1x65A17 PHE 53 HB3 -0.08 0.07 -0.23 -0.04 3.06 2.78 1x65A17 PHE 53 HD2 -0.07 -0.01 -0.44 -0.04 7.28 6.72 1x65A17 PHE 53 HE2 -0.04 -0.04 -0.18 -0.04 7.38 7.07 1x65A17 PHE 53 HZ 0.00 -0.02 -0.17 -0.04 7.32 7.08 1x65A17 THR 54 H 0.13 0.24 0.22 -0.55 8.28 8.32 1x65A17 THR 54 HA 0.08 0.11 0.85 -0.75 4.39 4.68 1x65A17 THR 54 HB 0.04 -0.01 0.20 -0.04 4.32 4.51 1x65A17 THR 54 HG23 0.05 0.07 -0.02 -0.04 1.22 1.28 1x65A17 VAL 55 H 0.12 0.34 0.34 -0.55 8.24 8.50 1x65A17 VAL 55 HA 0.13 0.16 0.82 -0.75 4.13 4.49 1x65A17 VAL 55 HB 0.11 0.03 0.20 -0.04 2.12 2.42 1x65A17 VAL 55 HG13 0.10 -0.01 -0.18 -0.04 0.97 0.84 1x65A17 VAL 55 HG23 0.33 -0.00 -0.11 -0.04 0.95 1.12 1x65A17 VAL 56 H 0.14 0.25 0.26 -0.55 8.24 8.34 1x65A17 VAL 56 HA 0.06 0.17 0.85 -0.75 4.13 4.46 1x65A17 VAL 56 HB 0.06 0.07 0.04 -0.04 2.12 2.25 1x65A17 VAL 56 HG13 0.06 0.01 -0.16 -0.04 0.97 0.83 1x65A17 VAL 56 HG23 0.14 0.01 0.04 -0.04 0.95 1.10 1x65A17 PRO 57 HA 0.02 0.02 0.37 -0.51 4.44 4.34 1x65A17 PRO 57 HB2 0.01 0.03 -0.08 -0.04 2.28 2.20 1x65A17 PRO 57 HB3 0.02 0.03 0.04 -0.04 2.02 2.07 1x65A17 PRO 57 HG2 0.02 0.03 0.08 -0.04 2.03 2.11 1x65A17 PRO 57 HG3 0.02 0.06 0.06 -0.04 2.03 2.12 1x65A17 PRO 57 HD2 0.04 0.11 0.24 -0.04 3.68 4.02 1x65A17 PRO 57 HD3 0.04 0.15 0.15 -0.04 3.65 3.95 1x65A17 ASP 58 H -0.02 0.11 0.22 -0.55 8.40 8.17 1x65A17 ASP 58 HA -0.04 0.22 0.97 -0.75 4.63 5.03 1x65A17 ASP 58 HB2 -0.09 -0.04 0.07 -0.04 2.71 2.60 1x65A17 ASP 58 HB3 -0.11 -0.04 0.07 -0.04 2.70 2.57 1x65A17 MET 59 H -0.03 0.26 0.11 -0.55 8.47 8.27 1x65A17 MET 59 HA -0.01 0.15 0.82 -0.75 4.52 4.72 1x65A17 MET 59 HB2 -0.01 0.03 0.20 -0.04 2.15 2.33 1x65A17 MET 59 HB3 -0.01 0.04 0.02 -0.04 2.03 2.05 1x65A17 MET 59 HG2 -0.01 -0.03 -0.01 -0.04 2.63 2.53 1x65A17 MET 59 HG3 -0.01 0.03 0.01 -0.04 2.56 2.56 1x65A17 MET 59 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.06 1x65A17 LEU 60 H -0.04 0.10 -0.44 -0.55 8.37 7.44 1x65A17 LEU 60 HA -0.02 0.24 0.86 -0.75 4.35 4.68 1x65A17 LEU 60 HB2 -0.04 0.00 0.07 -0.04 1.64 1.63 1x65A17 LEU 60 HB3 -0.03 0.05 0.18 -0.04 1.64 1.80 1x65A17 LEU 60 HG -0.02 0.11 -0.33 -0.04 1.64 1.37 1x65A17 LEU 60 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1x65A17 LEU 60 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1x65A17 SER 61 H -0.02 0.01 -0.24 -0.55 8.46 7.66 1x65A17 SER 61 HA -0.02 0.12 0.28 -0.75 4.49 4.11 1x65A17 SER 61 HB2 -0.03 0.05 0.08 -0.04 3.95 4.01 1x65A17 SER 61 HB3 -0.04 0.25 -0.01 -0.04 3.93 4.09 1x65A17 ALA 62 H -0.01 0.10 0.02 -0.55 8.40 7.95 1x65A17 ALA 62 HA -0.01 0.01 0.31 -0.75 4.34 3.90 1x65A17 ALA 62 HB3 -0.00 0.02 0.00 -0.04 1.41 1.38 1x65A17 GLN 63 H -0.01 -0.16 -0.38 -0.55 8.47 7.37 1x65A17 GLN 63 HA -0.01 0.10 0.44 -0.75 4.36 4.14 1x65A17 GLN 63 HB2 0.00 -0.09 -0.25 -0.04 2.15 1.77 1x65A17 GLN 63 HB3 0.01 0.22 0.40 -0.04 2.02 2.60 1x65A17 GLN 63 HG2 0.01 -0.02 -0.10 -0.04 2.40 2.25 1x65A17 GLN 63 HG3 0.00 -0.04 0.01 -0.04 2.39 2.32 1x65A17 GLN 63 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1x65A17 GLN 63 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1x65A17 ARG 64 H -0.01 0.10 0.18 -0.55 8.46 8.18 1x65A17 ARG 64 HA 0.02 0.07 0.54 -0.75 4.34 4.21 1x65A17 ARG 64 HB2 -0.01 0.05 -0.33 -0.04 1.90 1.57 1x65A17 ARG 64 HB3 0.00 -0.00 -0.12 -0.04 1.80 1.64 1x65A17 ARG 64 HG2 0.02 0.16 0.26 -0.04 1.67 2.07 1x65A17 ARG 64 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 1x65A17 ARG 64 HD2 0.06 -0.04 0.04 -0.04 3.22 3.23 1x65A17 ARG 64 HD3 0.04 0.06 0.01 -0.04 3.22 3.29 1x65A17 ASN 65 H 0.04 0.15 0.15 -0.55 8.53 8.32 1x65A17 ASN 65 HA 0.06 0.33 0.85 -0.75 4.76 5.25 1x65A17 ASN 65 HB2 0.08 -0.00 -0.06 -0.04 2.88 2.86 1x65A17 ASN 65 HB3 0.06 -0.00 -0.11 -0.04 2.79 2.70 1x65A17 ASN 65 HD21 0.05 0.03 -0.02 -0.04 7.03 7.05 1x65A17 ASN 65 HD22 0.05 0.01 -0.07 -0.04 7.74 7.68 1x65A17 HIS 66 H 0.28 0.28 0.27 -0.55 8.41 8.70 1x65A17 HIS 66 HA -0.10 0.21 0.81 -0.75 4.63 4.80 1x65A17 HIS 66 HB2 -0.08 -0.02 0.03 -0.04 3.26 3.15 1x65A17 HIS 66 HB3 -0.01 0.04 -0.23 -0.04 3.20 2.96 1x65A17 HIS 66 HD2 0.05 -0.02 -0.09 -0.04 6.97 6.87 1x65A17 HIS 66 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 1x65A17 ALA 67 H -0.24 0.20 0.11 -0.55 8.40 7.91 1x65A17 ALA 67 HA -0.27 0.21 0.66 -0.75 4.34 4.18 1x65A17 ALA 67 HB3 -0.91 -0.00 -0.06 -0.04 1.41 0.40 1x65A17 ILE 68 H -0.14 0.25 0.25 -0.55 8.25 8.06 1x65A17 ILE 68 HA -0.17 0.08 0.81 -0.75 4.18 4.15 1x65A17 ILE 68 HB -0.07 -0.02 0.09 -0.04 1.89 1.85 1x65A17 ILE 68 HG12 -0.08 0.16 0.18 -0.04 1.49 1.71 1x65A17 ILE 68 HG13 -0.02 -0.11 0.17 -0.04 1.21 1.20 1x65A17 ILE 68 HG23 -0.38 0.03 -0.05 -0.04 0.93 0.49 1x65A17 ILE 68 HD13 0.00 0.02 -0.01 -0.04 0.88 0.85 1x65A17 ARG 69 H -0.03 0.07 0.18 -0.55 8.46 8.13 1x65A17 ARG 69 HA -0.01 0.12 0.49 -0.75 4.34 4.19 1x65A17 ARG 69 HB2 0.00 0.07 0.09 -0.04 1.90 2.02 1x65A17 ARG 69 HB3 -0.00 0.05 0.08 -0.04 1.80 1.88 1x65A17 ARG 69 HG2 -0.00 -0.04 0.10 -0.04 1.67 1.69 1x65A17 ARG 69 HG3 -0.00 -0.03 -0.11 -0.04 1.67 1.49 1x65A17 ARG 69 HD2 0.00 0.05 0.00 -0.04 3.22 3.24 1x65A17 ARG 69 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 1x65A17 ILE 70 H -0.01 0.26 -0.14 -0.55 8.25 7.81 1x65A17 ILE 70 HA 0.04 0.23 0.54 -0.75 4.18 4.23 1x65A17 ILE 70 HB -0.07 -0.12 -0.17 -0.04 1.89 1.49 1x65A17 ILE 70 HG12 -0.00 0.06 -0.28 -0.04 1.49 1.23 1x65A17 ILE 70 HG13 -0.04 -0.06 -0.34 -0.04 1.21 0.73 1x65A17 ILE 70 HG23 -0.11 0.00 -0.28 -0.04 0.93 0.50 1x65A17 ILE 70 HD13 -0.17 -0.02 -0.11 -0.04 0.88 0.55 1x65A17 LYS 71 H -0.01 0.43 0.22 -0.55 8.42 8.50 1x65A17 LYS 71 HA -0.03 0.13 0.87 -0.75 4.32 4.54 1x65A17 LYS 71 HB2 -0.01 0.00 -0.09 -0.04 1.87 1.72 1x65A17 LYS 71 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.80 1x65A17 LYS 71 HG2 -0.02 0.08 -0.06 -0.04 1.46 1.42 1x65A17 LYS 71 HG3 -0.01 0.00 -0.08 -0.04 1.46 1.33 1x65A17 LYS 71 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 1x65A17 LYS 71 HD3 -0.02 -0.05 -0.04 -0.04 1.68 1.53 1x65A17 LYS 71 HE2 -0.02 -0.08 -0.04 -0.04 2.99 2.81 1x65A17 LYS 71 HE3 -0.02 0.28 -0.12 -0.04 2.99 3.09 1x65A17 LYS 72 H -0.03 0.15 0.01 -0.55 8.42 7.99 1x65A17 LYS 72 HA -0.04 0.09 0.49 -0.75 4.32 4.11 1x65A17 LYS 72 HB2 -0.02 -0.04 0.03 -0.04 1.87 1.79 1x65A17 LYS 72 HB3 -0.02 0.01 -0.07 -0.04 1.79 1.67 1x65A17 LYS 72 HG2 -0.01 0.09 -0.02 -0.04 1.46 1.47 1x65A17 LYS 72 HG3 -0.02 0.09 0.04 -0.04 1.46 1.52 1x65A17 LYS 72 HD2 0.02 -0.16 -0.08 -0.04 1.69 1.43 1x65A17 LYS 72 HD3 -0.00 -0.01 -0.29 -0.04 1.68 1.34 1x65A17 LYS 72 HE2 0.01 0.01 -0.05 -0.04 2.99 2.92 1x65A17 LYS 72 HE3 0.03 0.05 -0.10 -0.04 2.99 2.93 1x65A17 LEU 73 H -0.04 0.60 0.18 -0.55 8.37 8.57 1x65A17 LEU 73 HA -0.04 0.20 0.74 -0.75 4.35 4.50 1x65A17 LEU 73 HB2 -0.05 -0.15 -0.13 -0.04 1.64 1.26 1x65A17 LEU 73 HB3 -0.05 0.10 -0.06 -0.04 1.64 1.59 1x65A17 LEU 73 HG -0.07 0.06 -0.19 -0.04 1.64 1.39 1x65A17 LEU 73 HD13 -0.11 -0.06 -0.39 -0.04 0.93 0.33 1x65A17 LEU 73 HD23 -0.06 0.02 -0.07 -0.04 0.89 0.74 1x65A17 PRO 74 HA -0.01 0.00 0.41 -0.51 4.44 4.33 1x65A17 PRO 74 HB2 -0.02 0.14 -0.02 -0.04 2.28 2.34 1x65A17 PRO 74 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.04 1x65A17 PRO 74 HG2 -0.03 0.08 0.01 -0.04 2.03 2.06 1x65A17 PRO 74 HG3 -0.02 0.02 0.05 -0.04 2.03 2.04 1x65A17 PRO 74 HD2 -0.04 0.05 0.16 -0.04 3.68 3.81 1x65A17 PRO 74 HD3 -0.03 0.19 0.17 -0.04 3.65 3.95 1x65A17 LYS 75 H -0.01 0.06 0.14 -0.55 8.42 8.05 1x65A17 LYS 75 HA -0.01 -0.01 0.35 -0.75 4.32 3.90 1x65A17 LYS 75 HB2 -0.00 -0.01 0.16 -0.04 1.87 1.97 1x65A17 LYS 75 HB3 -0.00 0.03 -0.04 -0.04 1.79 1.74 1x65A17 LYS 75 HG2 0.01 -0.08 0.10 -0.04 1.46 1.44 1x65A17 LYS 75 HG3 0.01 0.03 0.08 -0.04 1.46 1.54 1x65A17 LYS 75 HD2 0.00 -0.02 0.01 -0.04 1.69 1.65 1x65A17 LYS 75 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 1x65A17 LYS 75 HE2 0.02 0.04 -0.00 -0.04 2.99 3.00 1x65A17 LYS 75 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1x65A17 GLY 76 H -0.00 0.06 0.16 -0.55 8.43 8.10 1x65A17 GLY 76 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1x65A17 GLY 76 HA3 -0.01 0.10 0.50 -0.51 4.01 4.09 1x65A17 THR 77 H -0.04 -0.02 0.10 -0.55 8.28 7.78 1x65A17 THR 77 HA -0.05 0.15 0.66 -0.75 4.39 4.40 1x65A17 THR 77 HB -0.06 -0.10 -0.06 -0.04 4.32 4.06 1x65A17 THR 77 HG23 -0.07 -0.03 -0.07 -0.04 1.22 1.02 1x65A17 VAL 78 H -0.07 0.05 0.16 -0.55 8.24 7.83 1x65A17 VAL 78 HA -0.15 0.22 0.93 -0.75 4.13 4.38 1x65A17 VAL 78 HB -0.11 0.00 -0.04 -0.04 2.12 1.92 1x65A17 VAL 78 HG13 -0.28 0.01 -0.01 -0.04 0.97 0.65 1x65A17 VAL 78 HG23 -0.11 0.02 -0.14 -0.04 0.95 0.67 1x65A17 SER 79 H -0.30 0.28 0.21 -0.55 8.46 8.11 1x65A17 SER 79 HA -0.11 0.10 0.36 -0.75 4.49 4.09 1x65A17 SER 79 HB2 -0.10 -0.00 -0.33 -0.04 3.95 3.47 1x65A17 SER 79 HB3 -0.03 -0.05 -0.11 -0.04 3.93 3.70 1x65A17 PHE 80 H 0.23 0.20 -0.06 -0.55 8.34 8.16 1x65A17 PHE 80 HA 0.03 0.18 0.94 -0.75 4.62 5.02 1x65A17 PHE 80 HB2 0.03 0.01 0.13 -0.04 3.15 3.28 1x65A17 PHE 80 HB3 0.03 0.08 0.05 -0.04 3.06 3.18 1x65A17 PHE 80 HD2 0.01 0.04 -0.04 -0.04 7.28 7.26 1x65A17 PHE 80 HE2 0.01 0.09 -0.21 -0.04 7.38 7.23 1x65A17 PHE 80 HZ 0.01 0.01 -0.15 -0.04 7.32 7.15 1x65A17 HIS 81 H 0.01 0.18 -0.08 -0.55 8.41 7.97 1x65A17 HIS 81 HA -0.01 0.00 0.32 -0.75 4.63 4.20 1x65A17 HIS 81 HB2 0.05 -0.02 -0.18 -0.04 3.26 3.08 1x65A17 HIS 81 HB3 0.03 0.04 0.19 -0.04 3.20 3.41 1x65A17 HIS 81 HD2 -0.00 -0.00 -0.02 -0.04 6.97 6.90 1x65A17 HIS 81 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 1x65A17 SER 82 H -0.02 0.18 -0.04 -0.55 8.46 8.04 1x65A17 SER 82 HA 0.06 0.06 0.34 -0.75 4.49 4.21 1x65A17 SER 82 HB2 0.11 0.32 -0.51 -0.04 3.95 3.83 1x65A17 SER 82 HB3 0.09 -0.04 -0.17 -0.04 3.93 3.77 1x65A17 HIS 83 H 0.13 0.19 0.10 -0.55 8.41 8.29 1x65A17 HIS 83 HA 0.01 0.16 0.89 -0.75 4.63 4.93 1x65A17 HIS 83 HB2 0.01 -0.03 0.04 -0.04 3.26 3.24 1x65A17 HIS 83 HB3 0.01 0.04 -0.07 -0.04 3.20 3.14 1x65A17 HIS 83 HD2 0.00 -0.02 -0.05 -0.04 6.97 6.87 1x65A17 HIS 83 HE1 -0.01 0.01 -0.00 -0.04 7.75 7.71 1x65A17 SER 84 H 0.18 0.15 0.09 -0.55 8.46 8.33 1x65A17 SER 84 HA 0.08 0.00 0.37 -0.75 4.49 4.18 1x65A17 SER 84 HB2 0.05 0.10 0.06 -0.04 3.95 4.12 1x65A17 SER 84 HB3 0.06 -0.02 0.12 -0.04 3.93 4.05 1x65A17 GLY 85 H 0.06 0.07 0.29 -0.55 8.43 8.31 1x65A17 GLY 85 HA2 0.01 0.16 0.68 -0.51 4.01 4.35 1x65A17 GLY 85 HA3 0.03 -0.03 0.42 -0.51 4.01 3.92 1x65A17 PRO 86 HA 0.01 0.12 0.37 -0.51 4.44 4.43 1x65A17 PRO 86 HB2 0.01 0.00 0.01 -0.04 2.28 2.25 1x65A17 PRO 86 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1x65A17 PRO 86 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 1x65A17 PRO 86 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1x65A17 PRO 86 HD2 0.01 0.08 0.23 -0.04 3.68 3.96 1x65A17 PRO 86 HD3 -0.00 0.16 0.19 -0.04 3.65 3.95 1x65A17 SER 87 H 0.02 -0.03 -0.43 -0.55 8.46 7.47 1x65A17 SER 87 HA 0.02 -0.09 0.34 -0.75 4.49 4.01 1x65A17 SER 87 HB2 0.02 -0.05 0.09 -0.04 3.95 3.96 1x65A17 SER 87 HB3 0.03 -0.01 0.06 -0.04 3.93 3.96 1x65A17 SER 88 H 0.02 -0.03 0.20 -0.55 8.46 8.10 1x65A17 SER 88 HA 0.02 0.16 0.44 -0.75 4.49 4.35 1x65A17 SER 88 HB2 0.02 -0.07 0.18 -0.04 3.95 4.03 1x65A17 SER 88 HB3 0.01 0.04 0.17 -0.04 3.93 4.11 1x65A17 GLY 89 H 0.03 0.09 0.08 -0.55 8.43 8.07 1x65A17 GLY 89 HA2 0.05 0.05 0.22 -0.51 4.01 3.82 1x65A17 GLY 89 HA3 0.05 0.04 0.16 -0.51 4.01 3.75