============================================================================= 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 -11.955 -27.201 -15.765 -99.200 -91.000 PHE 22 1.000 -9.884 -23.882 -21.369 -99.200 -91.000 PHE 33 1.000 -6.590 -23.686 -15.448 -99.200 -91.000 PHE 34 1.000 -11.468 -18.679 -15.031 -99.200 -91.000 HIS 35 0.900 -7.452 -24.340 -10.584 -99.200 -91.000 PHE 36 1.000 -15.491 -20.249 -10.241 -99.200 -91.000 HIS 46 0.900 -23.430 -16.150 -14.861 -99.200 -91.000 PHE 53 1.000 -6.361 -12.475 -17.398 -99.200 -91.000 HIS 66 0.900 -0.412 -17.942 -11.485 -99.200 -91.000 PHE 80 1.000 -13.341 -10.013 -27.801 -99.200 -91.000 HIS 81 0.900 -16.758 -10.821 -33.968 -99.200 -91.000 HIS 83 0.900 -19.224 -12.035 -28.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x65A16 GLY 1 HA2 -0.00 -0.00 0.20 -0.51 4.01 3.70 1x65A16 GLY 1 HA3 0.00 -0.09 0.17 -0.51 4.01 3.58 1x65A16 SER 2 H 0.00 -0.02 0.08 -0.55 8.46 7.98 1x65A16 SER 2 HA 0.00 0.25 0.94 -0.75 4.49 4.93 1x65A16 SER 2 HB2 0.00 -0.04 -0.04 -0.04 3.95 3.83 1x65A16 SER 2 HB3 0.00 -0.13 0.08 -0.04 3.93 3.84 1x65A16 SER 3 H 0.00 -0.04 0.13 -0.55 8.46 8.01 1x65A16 SER 3 HA 0.00 -0.08 0.40 -0.75 4.49 4.06 1x65A16 SER 3 HB2 -0.00 0.20 -0.08 -0.04 3.95 4.03 1x65A16 SER 3 HB3 0.00 -0.03 0.04 -0.04 3.93 3.90 1x65A16 GLY 4 H 0.00 -0.01 0.06 -0.55 8.43 7.93 1x65A16 GLY 4 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 1x65A16 GLY 4 HA3 0.01 0.03 0.37 -0.51 4.01 3.91 1x65A16 SER 5 H 0.01 0.12 0.12 -0.55 8.46 8.16 1x65A16 SER 5 HA 0.01 0.21 0.87 -0.75 4.49 4.83 1x65A16 SER 5 HB2 0.01 -0.00 -0.12 -0.04 3.95 3.80 1x65A16 SER 5 HB3 0.02 -0.04 0.13 -0.04 3.93 3.99 1x65A16 SER 6 H 0.01 0.30 0.07 -0.55 8.46 8.29 1x65A16 SER 6 HA 0.01 0.12 0.99 -0.75 4.49 4.85 1x65A16 SER 6 HB2 -0.00 0.10 0.14 -0.04 3.95 4.15 1x65A16 SER 6 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.87 1x65A16 GLY 7 H 0.01 0.19 0.03 -0.55 8.43 8.12 1x65A16 GLY 7 HA2 0.00 0.19 0.86 -0.51 4.01 4.54 1x65A16 GLY 7 HA3 0.02 0.02 0.37 -0.51 4.01 3.91 1x65A16 ARG 8 H -0.02 0.11 -0.01 -0.55 8.46 7.99 1x65A16 ARG 8 HA -0.03 0.38 0.92 -0.75 4.34 4.87 1x65A16 ARG 8 HB2 -0.06 -0.03 0.10 -0.04 1.90 1.87 1x65A16 ARG 8 HB3 -0.11 0.01 -0.05 -0.04 1.80 1.61 1x65A16 ARG 8 HG2 -0.01 -0.00 -0.19 -0.04 1.67 1.43 1x65A16 ARG 8 HG3 -0.02 -0.09 -0.03 -0.04 1.67 1.50 1x65A16 ARG 8 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.08 1x65A16 ARG 8 HD3 -0.04 0.01 -0.13 -0.04 3.22 3.02 1x65A16 GLU 9 H -0.18 0.48 0.38 -0.55 8.60 8.73 1x65A16 GLU 9 HA -0.15 0.18 0.97 -0.75 4.29 4.54 1x65A16 GLU 9 HB2 0.04 0.01 0.05 -0.04 2.09 2.15 1x65A16 GLU 9 HB3 -0.06 -0.10 0.14 -0.04 1.99 1.93 1x65A16 GLU 9 HG2 0.03 -0.08 -0.02 -0.04 2.34 2.23 1x65A16 GLU 9 HG3 -0.02 0.07 -0.20 -0.04 2.34 2.15 1x65A16 MET 10 H -0.21 0.13 0.26 -0.55 8.47 8.10 1x65A16 MET 10 HA -0.49 0.43 1.12 -0.75 4.52 4.83 1x65A16 MET 10 HB2 -0.19 -0.08 0.06 -0.04 2.15 1.90 1x65A16 MET 10 HB3 -0.19 0.01 0.15 -0.04 2.03 1.96 1x65A16 MET 10 HG2 -0.15 -0.01 -0.11 -0.04 2.63 2.32 1x65A16 MET 10 HG3 -0.26 0.11 -0.40 -0.04 2.56 1.96 1x65A16 MET 10 HE3 -0.09 0.02 -0.09 -0.04 2.10 1.90 1x65A16 GLY 11 H -0.16 0.29 0.31 -0.55 8.43 8.33 1x65A16 GLY 11 HA2 -0.18 0.10 0.57 -0.51 4.01 3.99 1x65A16 GLY 11 HA3 0.01 0.04 0.07 -0.51 4.01 3.63 1x65A16 VAL 12 H 0.01 0.62 0.10 -0.55 8.24 8.43 1x65A16 VAL 12 HA 0.05 0.37 0.80 -0.75 4.13 4.59 1x65A16 VAL 12 HB 0.17 -0.04 -0.03 -0.04 2.12 2.17 1x65A16 VAL 12 HG13 0.20 0.03 -0.24 -0.04 0.97 0.92 1x65A16 VAL 12 HG23 0.29 0.06 0.01 -0.04 0.95 1.26 1x65A16 ILE 13 H 0.06 0.16 0.30 -0.55 8.25 8.22 1x65A16 ILE 13 HA 0.07 0.21 0.65 -0.75 4.18 4.35 1x65A16 ILE 13 HB 0.08 -0.06 0.02 -0.04 1.89 1.89 1x65A16 ILE 13 HG12 0.01 0.23 0.21 -0.04 1.49 1.90 1x65A16 ILE 13 HG13 0.06 -0.07 -0.01 -0.04 1.21 1.15 1x65A16 ILE 13 HG23 0.19 0.01 -0.10 -0.04 0.93 0.99 1x65A16 ILE 13 HD13 -0.27 0.04 -0.07 -0.04 0.88 0.55 1x65A16 ALA 14 H 0.16 0.24 0.23 -0.55 8.40 8.48 1x65A16 ALA 14 HA 0.07 0.25 0.90 -0.75 4.34 4.80 1x65A16 ALA 14 HB3 0.12 0.01 -0.04 -0.04 1.41 1.45 1x65A16 ALA 15 H 0.15 0.02 0.24 -0.55 8.40 8.26 1x65A16 ALA 15 HA -0.02 0.26 0.91 -0.75 4.34 4.74 1x65A16 ALA 15 HB3 -0.03 0.02 0.02 -0.04 1.41 1.38 1x65A16 MET 16 H -0.11 0.24 0.02 -0.55 8.47 8.06 1x65A16 MET 16 HA -0.18 0.15 0.60 -0.75 4.52 4.34 1x65A16 MET 16 HB2 -0.08 0.03 -0.02 -0.04 2.15 2.04 1x65A16 MET 16 HB3 -0.05 0.07 0.05 -0.04 2.03 2.06 1x65A16 MET 16 HG2 0.07 -0.00 -0.80 -0.04 2.63 1.86 1x65A16 MET 16 HG3 0.03 -0.08 -0.31 -0.04 2.56 2.16 1x65A16 MET 16 HE3 0.30 0.01 -0.40 -0.04 2.10 1.97 1x65A16 ARG 17 H -0.40 0.17 0.03 -0.55 8.46 7.71 1x65A16 ARG 17 HA -0.17 0.08 0.39 -0.75 4.34 3.88 1x65A16 ARG 17 HB2 -0.52 -0.07 0.21 -0.04 1.90 1.48 1x65A16 ARG 17 HB3 -0.16 0.08 0.08 -0.04 1.80 1.75 1x65A16 ARG 17 HG2 -0.43 -0.07 0.10 -0.04 1.67 1.22 1x65A16 ARG 17 HG3 -0.32 0.03 0.03 -0.04 1.67 1.38 1x65A16 ARG 17 HD2 -0.08 0.03 0.02 -0.04 3.22 3.14 1x65A16 ARG 17 HD3 -0.09 0.05 0.04 -0.04 3.22 3.17 1x65A16 ASP 18 H -0.29 0.02 0.01 -0.55 8.40 7.58 1x65A16 ASP 18 HA -0.25 0.21 0.48 -0.75 4.63 4.31 1x65A16 ASP 18 HB2 -0.08 0.01 0.22 -0.04 2.71 2.82 1x65A16 ASP 18 HB3 -0.09 0.17 0.05 -0.04 2.70 2.80 1x65A16 GLY 19 H -0.76 0.19 -0.10 -0.55 8.43 7.20 1x65A16 GLY 19 HA2 -0.98 0.06 0.37 -0.51 4.01 2.95 1x65A16 GLY 19 HA3 -0.18 0.23 0.83 -0.51 4.01 4.37 1x65A16 PHE 20 H -0.20 0.06 0.02 -0.55 8.34 7.67 1x65A16 PHE 20 HA -0.70 0.36 1.01 -0.75 4.62 4.53 1x65A16 PHE 20 HB2 -0.34 0.10 0.16 -0.04 3.15 3.02 1x65A16 PHE 20 HB3 -0.19 -0.03 -0.03 -0.04 3.06 2.77 1x65A16 PHE 20 HD2 -0.15 0.01 -0.01 -0.04 7.28 7.09 1x65A16 PHE 20 HE2 -0.16 0.03 -0.04 -0.04 7.38 7.18 1x65A16 PHE 20 HZ -0.07 0.03 -0.04 -0.04 7.32 7.20 1x65A16 GLY 21 H -0.62 0.26 0.14 -0.55 8.43 7.67 1x65A16 GLY 21 HA2 -0.80 0.03 0.36 -0.51 4.01 3.08 1x65A16 GLY 21 HA3 -0.34 0.30 0.37 -0.51 4.01 3.83 1x65A16 PHE 22 H 0.24 0.32 0.31 -0.55 8.34 8.65 1x65A16 PHE 22 HA 0.25 0.12 0.44 -0.75 4.62 4.68 1x65A16 PHE 22 HB2 0.09 -0.05 -0.10 -0.04 3.15 3.05 1x65A16 PHE 22 HB3 0.11 -0.05 -0.00 -0.04 3.06 3.09 1x65A16 PHE 22 HD2 0.13 -0.10 -0.08 -0.04 7.28 7.19 1x65A16 PHE 22 HE2 0.15 0.00 -0.01 -0.04 7.38 7.48 1x65A16 PHE 22 HZ 0.12 0.02 -0.00 -0.04 7.32 7.42 1x65A16 ILE 23 H 0.32 -0.01 -0.08 -0.55 8.25 7.94 1x65A16 ILE 23 HA 0.10 0.24 0.64 -0.75 4.18 4.41 1x65A16 ILE 23 HB 0.04 -0.01 0.02 -0.04 1.89 1.90 1x65A16 ILE 23 HG12 -0.46 0.09 -0.41 -0.04 1.49 0.67 1x65A16 ILE 23 HG13 0.05 -0.18 -0.73 -0.04 1.21 0.31 1x65A16 ILE 23 HG23 0.03 0.02 -0.47 -0.04 0.93 0.47 1x65A16 ILE 23 HD13 -0.59 0.03 -0.20 -0.04 0.88 0.08 1x65A16 LYS 24 H 0.12 0.33 0.09 -0.55 8.42 8.40 1x65A16 LYS 24 HA 0.07 0.12 0.49 -0.75 4.32 4.25 1x65A16 LYS 24 HB2 0.09 -0.08 0.03 -0.04 1.87 1.87 1x65A16 LYS 24 HB3 0.15 0.02 0.15 -0.04 1.79 2.07 1x65A16 LYS 24 HG2 0.12 0.31 -0.23 -0.04 1.46 1.62 1x65A16 LYS 24 HG3 0.10 -0.05 -0.07 -0.04 1.46 1.41 1x65A16 LYS 24 HD2 0.39 -0.10 -0.04 -0.04 1.69 1.90 1x65A16 LYS 24 HD3 0.47 0.10 -0.12 -0.04 1.68 2.10 1x65A16 LYS 24 HE2 0.13 0.03 -0.05 -0.04 2.99 3.06 1x65A16 LYS 24 HE3 0.10 -0.02 -0.05 -0.04 2.99 2.97 1x65A16 CYS 25 H 0.05 0.35 0.37 -0.55 8.50 8.72 1x65A16 CYS 25 HA -0.04 0.06 0.61 -0.75 4.58 4.45 1x65A16 CYS 25 HB2 0.08 0.06 0.13 -0.04 2.97 3.19 1x65A16 CYS 25 HB3 0.02 -0.06 0.10 -0.04 2.97 2.98 1x65A16 VAL 26 H -0.24 0.29 0.35 -0.55 8.24 8.09 1x65A16 VAL 26 HA -0.41 0.19 0.62 -0.75 4.13 3.77 1x65A16 VAL 26 HB -0.50 0.02 0.04 -0.04 2.12 1.64 1x65A16 VAL 26 HG13 -1.33 -0.01 -0.03 -0.04 0.97 -0.44 1x65A16 VAL 26 HG23 -0.20 -0.06 0.04 -0.04 0.95 0.69 1x65A16 ASP 27 H -0.09 -0.03 0.10 -0.55 8.40 7.83 1x65A16 ASP 27 HA -0.01 0.16 0.64 -0.75 4.63 4.67 1x65A16 ASP 27 HB2 -0.04 -0.03 0.15 -0.04 2.71 2.75 1x65A16 ASP 27 HB3 -0.01 -0.03 0.05 -0.04 2.70 2.67 1x65A16 ARG 28 H -0.00 -0.08 -0.07 -0.55 8.46 7.76 1x65A16 ARG 28 HA 0.02 0.21 0.74 -0.75 4.34 4.55 1x65A16 ARG 28 HB2 0.03 -0.03 0.06 -0.04 1.90 1.92 1x65A16 ARG 28 HB3 0.03 -0.09 -0.00 -0.04 1.80 1.70 1x65A16 ARG 28 HG2 0.02 0.07 -0.08 -0.04 1.67 1.64 1x65A16 ARG 28 HG3 0.03 0.03 -0.03 -0.04 1.67 1.66 1x65A16 ARG 28 HD2 0.02 -0.10 0.01 -0.04 3.22 3.11 1x65A16 ARG 28 HD3 0.02 0.05 0.01 -0.04 3.22 3.26 1x65A16 ASP 29 H 0.02 0.13 0.06 -0.55 8.40 8.06 1x65A16 ASP 29 HA 0.04 0.30 0.80 -0.75 4.63 5.01 1x65A16 ASP 29 HB2 0.02 -0.03 0.13 -0.04 2.71 2.78 1x65A16 ASP 29 HB3 0.02 -0.00 0.19 -0.04 2.70 2.86 1x65A16 VAL 30 H 0.03 0.16 -0.39 -0.55 8.24 7.49 1x65A16 VAL 30 HA -0.01 0.20 0.78 -0.75 4.13 4.34 1x65A16 VAL 30 HB -0.00 -0.04 0.15 -0.04 2.12 2.19 1x65A16 VAL 30 HG13 0.01 -0.02 -0.24 -0.04 0.97 0.68 1x65A16 VAL 30 HG23 0.03 0.02 -0.15 -0.04 0.95 0.81 1x65A16 ARG 31 H -0.04 0.16 0.15 -0.55 8.46 8.18 1x65A16 ARG 31 HA 0.06 0.23 0.66 -0.75 4.34 4.54 1x65A16 ARG 31 HB2 -0.27 0.05 0.06 -0.04 1.90 1.70 1x65A16 ARG 31 HB3 0.08 -0.23 -0.00 -0.04 1.80 1.61 1x65A16 ARG 31 HG2 -0.06 0.04 -0.19 -0.04 1.67 1.41 1x65A16 ARG 31 HG3 -0.19 0.03 -0.08 -0.04 1.67 1.39 1x65A16 ARG 31 HD2 -1.48 0.01 -0.04 -0.04 3.22 1.68 1x65A16 ARG 31 HD3 -0.28 -0.07 -0.09 -0.04 3.22 2.73 1x65A16 MET 32 H 0.16 0.15 0.07 -0.55 8.47 8.31 1x65A16 MET 32 HA 0.12 0.24 0.93 -0.75 4.52 5.05 1x65A16 MET 32 HB2 0.02 0.02 -0.05 -0.04 2.15 2.09 1x65A16 MET 32 HB3 -0.03 0.03 0.14 -0.04 2.03 2.12 1x65A16 MET 32 HG2 -0.72 -0.07 -0.02 -0.04 2.63 1.77 1x65A16 MET 32 HG3 -0.16 0.16 -0.09 -0.04 2.56 2.42 1x65A16 MET 32 HE3 -0.04 0.00 -0.26 -0.04 2.10 1.76 1x65A16 PHE 33 H 0.46 0.19 -0.12 -0.55 8.34 8.32 1x65A16 PHE 33 HA 0.22 0.01 0.31 -0.75 4.62 4.41 1x65A16 PHE 33 HB2 0.18 0.05 0.14 -0.04 3.15 3.48 1x65A16 PHE 33 HB3 0.15 0.03 0.08 -0.04 3.06 3.28 1x65A16 PHE 33 HD2 -0.09 0.06 -0.08 -0.04 7.28 7.13 1x65A16 PHE 33 HE2 -0.22 -0.03 -0.08 -0.04 7.38 7.01 1x65A16 PHE 33 HZ -1.05 -0.02 -0.12 -0.04 7.32 6.09 1x65A16 PHE 34 H -0.87 0.13 0.15 -0.55 8.34 7.20 1x65A16 PHE 34 HA -0.58 0.11 0.68 -0.75 4.62 4.07 1x65A16 PHE 34 HB2 -0.21 -0.01 0.10 -0.04 3.15 2.99 1x65A16 PHE 34 HB3 -0.27 0.23 -0.19 -0.04 3.06 2.78 1x65A16 PHE 34 HD2 -0.11 -0.01 -0.23 -0.04 7.28 6.90 1x65A16 PHE 34 HE2 0.05 -0.03 -0.12 -0.04 7.38 7.24 1x65A16 PHE 34 HZ 0.09 0.03 -0.12 -0.04 7.32 7.28 1x65A16 HIS 35 H -0.07 0.19 0.23 -0.55 8.41 8.21 1x65A16 HIS 35 HA -0.28 0.25 0.96 -0.75 4.63 4.81 1x65A16 HIS 35 HB2 -0.01 0.03 0.14 -0.04 3.26 3.38 1x65A16 HIS 35 HB3 0.02 -0.04 0.03 -0.04 3.20 3.16 1x65A16 HIS 35 HD2 0.25 0.02 -0.05 -0.04 6.97 7.14 1x65A16 HIS 35 HE1 0.04 0.03 -0.03 -0.04 7.75 7.74 1x65A16 PHE 36 H 0.27 0.23 0.17 -0.55 8.34 8.45 1x65A16 PHE 36 HA 0.03 0.08 0.61 -0.75 4.62 4.58 1x65A16 PHE 36 HB2 -0.01 0.02 0.34 -0.04 3.15 3.46 1x65A16 PHE 36 HB3 0.02 0.02 0.28 -0.04 3.06 3.34 1x65A16 PHE 36 HD2 -0.07 0.05 -0.07 -0.04 7.28 7.15 1x65A16 PHE 36 HE2 0.08 0.02 -0.09 -0.04 7.38 7.35 1x65A16 PHE 36 HZ 0.06 0.04 -0.07 -0.04 7.32 7.31 1x65A16 SER 37 H 0.13 0.16 -0.81 -0.55 8.46 7.39 1x65A16 SER 37 HA 0.03 0.29 0.92 -0.75 4.49 4.99 1x65A16 SER 37 HB2 0.04 -0.07 -0.03 -0.04 3.95 3.85 1x65A16 SER 37 HB3 0.02 0.04 0.00 -0.04 3.93 3.96 1x65A16 GLU 38 H 0.07 0.20 0.16 -0.55 8.60 8.48 1x65A16 GLU 38 HA 0.02 0.22 0.81 -0.75 4.29 4.59 1x65A16 GLU 38 HB2 0.06 0.13 0.10 -0.04 2.09 2.34 1x65A16 GLU 38 HB3 0.01 -0.18 0.09 -0.04 1.99 1.87 1x65A16 GLU 38 HG2 -0.03 0.37 0.29 -0.04 2.34 2.93 1x65A16 GLU 38 HG3 0.03 -0.00 0.08 -0.04 2.34 2.40 1x65A16 ILE 39 H -0.03 0.08 -0.16 -0.55 8.25 7.60 1x65A16 ILE 39 HA -0.04 0.24 0.46 -0.75 4.18 4.08 1x65A16 ILE 39 HB -0.27 0.04 -0.07 -0.04 1.89 1.55 1x65A16 ILE 39 HG12 -0.02 0.04 -0.04 -0.04 1.49 1.43 1x65A16 ILE 39 HG13 -0.04 -0.09 0.08 -0.04 1.21 1.11 1x65A16 ILE 39 HG23 -0.16 -0.03 0.09 -0.04 0.93 0.79 1x65A16 ILE 39 HD13 -0.67 0.01 -0.03 -0.04 0.88 0.16 1x65A16 LEU 40 H -0.03 0.04 -0.99 -0.55 8.37 6.85 1x65A16 LEU 40 HA -0.03 0.05 0.26 -0.75 4.35 3.87 1x65A16 LEU 40 HB2 -0.01 0.03 0.02 -0.04 1.64 1.63 1x65A16 LEU 40 HB3 -0.01 0.03 0.05 -0.04 1.64 1.67 1x65A16 LEU 40 HG -0.00 -0.10 -0.01 -0.04 1.64 1.49 1x65A16 LEU 40 HD13 -0.00 0.01 -0.23 -0.04 0.93 0.67 1x65A16 LEU 40 HD23 0.01 -0.00 0.06 -0.04 0.89 0.92 1x65A16 ASP 41 H -0.02 0.16 -0.67 -0.55 8.40 7.32 1x65A16 ASP 41 HA -0.01 -0.03 0.27 -0.75 4.63 4.10 1x65A16 ASP 41 HB2 -0.01 -0.04 -0.09 -0.04 2.71 2.52 1x65A16 ASP 41 HB3 -0.02 0.08 0.01 -0.04 2.70 2.73 1x65A16 GLY 42 H -0.04 0.37 -0.60 -0.55 8.43 7.62 1x65A16 GLY 42 HA2 -0.03 -0.08 0.30 -0.51 4.01 3.69 1x65A16 GLY 42 HA3 -0.02 0.17 0.87 -0.51 4.01 4.52 1x65A16 ASN 43 H -0.04 0.15 0.02 -0.55 8.53 8.11 1x65A16 ASN 43 HA -0.03 -0.00 0.38 -0.75 4.76 4.35 1x65A16 ASN 43 HB2 -0.03 -0.07 -0.42 -0.04 2.88 2.32 1x65A16 ASN 43 HB3 -0.03 -0.02 -0.11 -0.04 2.79 2.59 1x65A16 ASN 43 HD21 -0.02 -0.14 -0.02 -0.04 7.03 6.80 1x65A16 ASN 43 HD22 -0.02 -0.05 0.07 -0.04 7.74 7.70 1x65A16 GLN 44 H -0.03 0.15 0.10 -0.55 8.47 8.14 1x65A16 GLN 44 HA -0.03 0.01 0.58 -0.75 4.36 4.16 1x65A16 GLN 44 HB2 -0.02 -0.03 0.15 -0.04 2.15 2.21 1x65A16 GLN 44 HB3 -0.01 0.12 -0.03 -0.04 2.02 2.06 1x65A16 GLN 44 HG2 0.05 0.02 0.05 -0.04 2.40 2.47 1x65A16 GLN 44 HG3 -0.00 -0.04 0.01 -0.04 2.39 2.31 1x65A16 GLN 44 HE21 0.06 -0.01 0.00 -0.04 6.97 6.98 1x65A16 GLN 44 HE22 0.03 -0.00 0.00 -0.04 7.69 7.68 1x65A16 LEU 45 H 0.03 0.06 0.17 -0.55 8.37 8.08 1x65A16 LEU 45 HA 0.08 0.15 0.49 -0.75 4.35 4.31 1x65A16 LEU 45 HB2 0.24 -0.03 0.03 -0.04 1.64 1.83 1x65A16 LEU 45 HB3 0.20 -0.05 -0.02 -0.04 1.64 1.73 1x65A16 LEU 45 HG 0.16 -0.05 -0.07 -0.04 1.64 1.63 1x65A16 LEU 45 HD13 -0.03 -0.00 -0.13 -0.04 0.93 0.73 1x65A16 LEU 45 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 1x65A16 HIS 46 H 0.16 0.19 0.07 -0.55 8.41 8.28 1x65A16 HIS 46 HA 0.08 0.04 0.39 -0.75 4.63 4.39 1x65A16 HIS 46 HB2 0.04 0.03 -0.47 -0.04 3.26 2.82 1x65A16 HIS 46 HB3 0.04 0.11 -0.22 -0.04 3.20 3.09 1x65A16 HIS 46 HD2 0.03 0.04 -0.04 -0.04 6.97 6.95 1x65A16 HIS 46 HE1 0.04 -0.03 0.01 -0.04 7.75 7.73 1x65A16 ILE 47 H -0.19 0.14 -0.00 -0.55 8.25 7.65 1x65A16 ILE 47 HA 0.03 -0.09 0.14 -0.75 4.18 3.51 1x65A16 ILE 47 HB -0.05 0.04 0.07 -0.04 1.89 1.91 1x65A16 ILE 47 HG12 -0.15 -0.04 0.01 -0.04 1.49 1.28 1x65A16 ILE 47 HG13 -0.08 0.03 -0.03 -0.04 1.21 1.10 1x65A16 ILE 47 HG23 -0.00 0.03 -0.11 -0.04 0.93 0.81 1x65A16 ILE 47 HD13 -0.02 -0.01 -0.26 -0.04 0.88 0.55 1x65A16 ALA 48 H 0.07 0.27 0.25 -0.55 8.40 8.45 1x65A16 ALA 48 HA 0.12 -0.01 0.37 -0.75 4.34 4.06 1x65A16 ALA 48 HB3 0.10 -0.00 0.08 -0.04 1.41 1.54 1x65A16 ASP 49 H 0.08 -0.18 0.28 -0.55 8.40 8.03 1x65A16 ASP 49 HA 0.06 0.22 0.99 -0.75 4.63 5.15 1x65A16 ASP 49 HB2 0.08 -0.03 0.19 -0.04 2.71 2.90 1x65A16 ASP 49 HB3 0.04 0.04 -0.05 -0.04 2.70 2.68 1x65A16 GLU 50 H 0.02 0.19 0.16 -0.55 8.60 8.44 1x65A16 GLU 50 HA -0.02 0.37 0.71 -0.75 4.29 4.59 1x65A16 GLU 50 HB2 -0.02 0.08 0.09 -0.04 2.09 2.20 1x65A16 GLU 50 HB3 -0.05 -0.02 0.05 -0.04 1.99 1.92 1x65A16 GLU 50 HG2 0.01 -0.03 -0.11 -0.04 2.34 2.18 1x65A16 GLU 50 HG3 0.04 -0.05 -0.07 -0.04 2.34 2.22 1x65A16 VAL 51 H -0.09 0.25 0.40 -0.55 8.24 8.25 1x65A16 VAL 51 HA -0.07 0.19 0.92 -0.75 4.13 4.41 1x65A16 VAL 51 HB -0.02 -0.06 -0.09 -0.04 2.12 1.91 1x65A16 VAL 51 HG13 -0.05 0.02 -0.39 -0.04 0.97 0.50 1x65A16 VAL 51 HG23 0.04 -0.02 -0.15 -0.04 0.95 0.78 1x65A16 GLU 52 H -0.10 0.47 0.28 -0.55 8.60 8.71 1x65A16 GLU 52 HA -0.50 0.35 1.07 -0.75 4.29 4.45 1x65A16 GLU 52 HB2 -0.15 -0.04 -0.14 -0.04 2.09 1.73 1x65A16 GLU 52 HB3 -0.11 0.00 0.10 -0.04 1.99 1.95 1x65A16 GLU 52 HG2 -0.11 -0.04 -0.14 -0.04 2.34 2.01 1x65A16 GLU 52 HG3 -0.24 0.10 -0.03 -0.04 2.34 2.13 1x65A16 PHE 53 H -0.85 0.52 0.30 -0.55 8.34 7.76 1x65A16 PHE 53 HA -0.05 0.33 0.92 -0.75 4.62 5.07 1x65A16 PHE 53 HB2 -0.06 -0.17 0.00 -0.04 3.15 2.89 1x65A16 PHE 53 HB3 -0.07 0.06 -0.11 -0.04 3.06 2.89 1x65A16 PHE 53 HD2 -0.07 0.01 -0.28 -0.04 7.28 6.90 1x65A16 PHE 53 HE2 -0.08 -0.02 -0.18 -0.04 7.38 7.06 1x65A16 PHE 53 HZ -0.06 -0.03 -0.26 -0.04 7.32 6.94 1x65A16 THR 54 H 0.11 0.18 0.20 -0.55 8.28 8.21 1x65A16 THR 54 HA 0.05 0.09 0.55 -0.75 4.39 4.33 1x65A16 THR 54 HB 0.05 -0.16 0.18 -0.04 4.32 4.34 1x65A16 THR 54 HG23 0.04 0.02 -0.09 -0.04 1.22 1.16 1x65A16 VAL 55 H 0.06 -0.12 0.13 -0.55 8.24 7.77 1x65A16 VAL 55 HA 0.06 0.18 0.48 -0.75 4.13 4.09 1x65A16 VAL 55 HB 0.15 0.34 -0.00 -0.04 2.12 2.57 1x65A16 VAL 55 HG13 0.08 -0.02 -0.24 -0.04 0.97 0.74 1x65A16 VAL 55 HG23 0.06 -0.06 -0.38 -0.04 0.95 0.52 1x65A16 VAL 56 H 0.15 0.17 0.18 -0.55 8.24 8.18 1x65A16 VAL 56 HA 0.07 0.22 0.68 -0.75 4.13 4.34 1x65A16 VAL 56 HB 0.06 0.11 -0.02 -0.04 2.12 2.23 1x65A16 VAL 56 HG13 0.06 -0.00 -0.16 -0.04 0.97 0.82 1x65A16 VAL 56 HG23 0.11 -0.04 -0.07 -0.04 0.95 0.92 1x65A16 PRO 57 HA 0.04 -0.05 0.46 -0.51 4.44 4.38 1x65A16 PRO 57 HB2 0.03 0.16 0.00 -0.04 2.28 2.43 1x65A16 PRO 57 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 1x65A16 PRO 57 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 1x65A16 PRO 57 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 1x65A16 PRO 57 HD2 0.04 0.11 0.22 -0.04 3.68 4.01 1x65A16 PRO 57 HD3 0.05 0.16 0.15 -0.04 3.65 3.97 1x65A16 ASP 58 H 0.02 0.05 0.13 -0.55 8.40 8.05 1x65A16 ASP 58 HA 0.01 0.16 0.70 -0.75 4.63 4.74 1x65A16 ASP 58 HB2 -0.00 0.15 0.01 -0.04 2.71 2.83 1x65A16 ASP 58 HB3 -0.01 -0.27 0.09 -0.04 2.70 2.47 1x65A16 MET 59 H -0.00 -0.09 0.14 -0.55 8.47 7.96 1x65A16 MET 59 HA 0.00 0.26 0.89 -0.75 4.52 4.92 1x65A16 MET 59 HB2 0.00 -0.11 0.08 -0.04 2.15 2.09 1x65A16 MET 59 HB3 0.00 0.03 0.01 -0.04 2.03 2.03 1x65A16 MET 59 HG2 0.01 0.11 -0.58 -0.04 2.63 2.13 1x65A16 MET 59 HG3 0.01 -0.02 -0.09 -0.04 2.56 2.41 1x65A16 MET 59 HE3 0.00 -0.01 -0.02 -0.04 2.10 2.03 1x65A16 LEU 60 H -0.00 -0.16 0.18 -0.55 8.37 7.83 1x65A16 LEU 60 HA -0.00 0.28 0.89 -0.75 4.35 4.76 1x65A16 LEU 60 HB2 -0.01 -0.10 0.11 -0.04 1.64 1.60 1x65A16 LEU 60 HB3 -0.01 0.02 0.01 -0.04 1.64 1.62 1x65A16 LEU 60 HG -0.00 0.17 -0.29 -0.04 1.64 1.48 1x65A16 LEU 60 HD13 -0.00 -0.01 -0.06 -0.04 0.93 0.81 1x65A16 LEU 60 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.83 1x65A16 SER 61 H -0.01 -0.07 0.15 -0.55 8.46 7.98 1x65A16 SER 61 HA -0.02 -0.04 0.37 -0.75 4.49 4.05 1x65A16 SER 61 HB2 -0.03 -0.08 0.17 -0.04 3.95 3.97 1x65A16 SER 61 HB3 -0.04 0.12 0.00 -0.04 3.93 3.97 1x65A16 ALA 62 H -0.02 0.01 0.20 -0.55 8.40 8.04 1x65A16 ALA 62 HA -0.01 0.10 0.39 -0.75 4.34 4.07 1x65A16 ALA 62 HB3 -0.02 -0.02 0.11 -0.04 1.41 1.44 1x65A16 GLN 63 H -0.02 -0.09 -0.20 -0.55 8.47 7.61 1x65A16 GLN 63 HA -0.02 -0.03 0.28 -0.75 4.36 3.84 1x65A16 GLN 63 HB2 -0.05 -0.07 -0.03 -0.04 2.15 1.96 1x65A16 GLN 63 HB3 -0.04 0.12 -0.01 -0.04 2.02 2.05 1x65A16 GLN 63 HG2 0.04 0.01 0.00 -0.04 2.40 2.41 1x65A16 GLN 63 HG3 -0.00 -0.00 0.03 -0.04 2.39 2.37 1x65A16 GLN 63 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 1x65A16 GLN 63 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 1x65A16 ARG 64 H 0.02 0.02 0.06 -0.55 8.46 8.01 1x65A16 ARG 64 HA 0.01 0.25 0.86 -0.75 4.34 4.71 1x65A16 ARG 64 HB2 0.01 0.02 -0.01 -0.04 1.90 1.88 1x65A16 ARG 64 HB3 0.04 0.01 0.09 -0.04 1.80 1.91 1x65A16 ARG 64 HG2 0.03 -0.02 0.07 -0.04 1.67 1.71 1x65A16 ARG 64 HG3 0.02 -0.02 0.14 -0.04 1.67 1.77 1x65A16 ARG 64 HD2 0.01 0.05 -0.02 -0.04 3.22 3.21 1x65A16 ARG 64 HD3 0.00 0.10 -0.09 -0.04 3.22 3.20 1x65A16 ASN 65 H 0.06 0.12 0.10 -0.55 8.53 8.25 1x65A16 ASN 65 HA 0.11 0.14 0.32 -0.75 4.76 4.59 1x65A16 ASN 65 HB2 0.07 0.03 -0.04 -0.04 2.88 2.90 1x65A16 ASN 65 HB3 0.07 0.03 0.01 -0.04 2.79 2.85 1x65A16 ASN 65 HD21 0.08 0.02 0.07 -0.04 7.03 7.15 1x65A16 ASN 65 HD22 0.07 0.00 0.04 -0.04 7.74 7.81 1x65A16 HIS 66 H 0.33 0.17 0.32 -0.55 8.41 8.69 1x65A16 HIS 66 HA 0.08 0.20 0.92 -0.75 4.63 5.08 1x65A16 HIS 66 HB2 0.13 -0.06 0.05 -0.04 3.26 3.34 1x65A16 HIS 66 HB3 0.10 0.15 0.03 -0.04 3.20 3.43 1x65A16 HIS 66 HD2 0.09 -0.03 -0.08 -0.04 6.97 6.90 1x65A16 HIS 66 HE1 0.04 0.00 -0.04 -0.04 7.75 7.71 1x65A16 ALA 67 H -0.08 0.23 0.16 -0.55 8.40 8.16 1x65A16 ALA 67 HA -0.22 0.05 0.68 -0.75 4.34 4.10 1x65A16 ALA 67 HB3 -0.47 0.03 0.03 -0.04 1.41 0.95 1x65A16 ILE 68 H -0.12 0.06 0.23 -0.55 8.25 7.87 1x65A16 ILE 68 HA -0.14 0.14 0.91 -0.75 4.18 4.34 1x65A16 ILE 68 HB -0.03 0.02 0.09 -0.04 1.89 1.93 1x65A16 ILE 68 HG12 -0.07 0.04 0.10 -0.04 1.49 1.51 1x65A16 ILE 68 HG13 -0.02 -0.13 0.17 -0.04 1.21 1.19 1x65A16 ILE 68 HG23 -0.35 0.03 -0.09 -0.04 0.93 0.47 1x65A16 ILE 68 HD13 0.03 0.03 -0.01 -0.04 0.88 0.89 1x65A16 ARG 69 H -0.01 0.09 0.19 -0.55 8.46 8.17 1x65A16 ARG 69 HA 0.00 0.10 0.48 -0.75 4.34 4.16 1x65A16 ARG 69 HB2 0.01 0.02 -0.01 -0.04 1.90 1.88 1x65A16 ARG 69 HB3 0.00 0.08 0.11 -0.04 1.80 1.95 1x65A16 ARG 69 HG2 0.01 -0.12 0.06 -0.04 1.67 1.58 1x65A16 ARG 69 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 1x65A16 ARG 69 HD2 0.00 0.06 0.03 -0.04 3.22 3.27 1x65A16 ARG 69 HD3 0.01 -0.01 0.11 -0.04 3.22 3.29 1x65A16 ILE 70 H 0.01 0.20 -0.09 -0.55 8.25 7.83 1x65A16 ILE 70 HA 0.06 0.20 0.49 -0.75 4.18 4.18 1x65A16 ILE 70 HB 0.01 -0.12 -0.24 -0.04 1.89 1.51 1x65A16 ILE 70 HG12 0.05 0.07 -0.23 -0.04 1.49 1.33 1x65A16 ILE 70 HG13 0.03 -0.09 -0.31 -0.04 1.21 0.80 1x65A16 ILE 70 HG23 -0.03 0.01 -0.27 -0.04 0.93 0.60 1x65A16 ILE 70 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.83 1x65A16 LYS 71 H -0.00 0.34 0.26 -0.55 8.42 8.47 1x65A16 LYS 71 HA -0.02 0.14 0.83 -0.75 4.32 4.51 1x65A16 LYS 71 HB2 -0.02 0.02 -0.14 -0.04 1.87 1.69 1x65A16 LYS 71 HB3 -0.03 0.00 0.13 -0.04 1.79 1.84 1x65A16 LYS 71 HG2 -0.03 0.16 -0.29 -0.04 1.46 1.26 1x65A16 LYS 71 HG3 -0.02 0.05 -0.03 -0.04 1.46 1.41 1x65A16 LYS 71 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1x65A16 LYS 71 HD3 -0.03 -0.04 -0.05 -0.04 1.68 1.52 1x65A16 LYS 71 HE2 -0.04 -0.02 -0.13 -0.04 2.99 2.76 1x65A16 LYS 71 HE3 -0.02 0.06 -0.04 -0.04 2.99 2.94 1x65A16 LYS 72 H -0.03 0.17 0.02 -0.55 8.42 8.02 1x65A16 LYS 72 HA -0.04 0.12 0.66 -0.75 4.32 4.32 1x65A16 LYS 72 HB2 -0.02 -0.06 0.03 -0.04 1.87 1.77 1x65A16 LYS 72 HB3 -0.02 0.01 -0.06 -0.04 1.79 1.68 1x65A16 LYS 72 HG2 -0.01 0.06 0.01 -0.04 1.46 1.49 1x65A16 LYS 72 HG3 -0.01 -0.03 -0.08 -0.04 1.46 1.29 1x65A16 LYS 72 HD2 0.02 -0.16 -0.17 -0.04 1.69 1.33 1x65A16 LYS 72 HD3 -0.01 -0.07 -0.29 -0.04 1.68 1.28 1x65A16 LYS 72 HE2 0.01 -0.05 -0.02 -0.04 2.99 2.90 1x65A16 LYS 72 HE3 0.02 0.16 0.01 -0.04 2.99 3.14 1x65A16 LEU 73 H -0.04 0.48 0.14 -0.55 8.37 8.40 1x65A16 LEU 73 HA -0.04 0.18 0.70 -0.75 4.35 4.44 1x65A16 LEU 73 HB2 -0.05 -0.10 -0.08 -0.04 1.64 1.37 1x65A16 LEU 73 HB3 -0.05 0.02 0.02 -0.04 1.64 1.59 1x65A16 LEU 73 HG -0.08 0.02 -0.25 -0.04 1.64 1.28 1x65A16 LEU 73 HD13 -0.12 -0.02 -0.22 -0.04 0.93 0.53 1x65A16 LEU 73 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.69 1x65A16 PRO 74 HA -0.01 0.07 0.42 -0.51 4.44 4.42 1x65A16 PRO 74 HB2 -0.01 0.08 -0.06 -0.04 2.28 2.25 1x65A16 PRO 74 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 1x65A16 PRO 74 HG2 -0.02 -0.05 0.01 -0.04 2.03 1.93 1x65A16 PRO 74 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 1x65A16 PRO 74 HD2 -0.03 0.05 0.19 -0.04 3.68 3.85 1x65A16 PRO 74 HD3 -0.02 0.23 0.19 -0.04 3.65 4.00 1x65A16 LYS 75 H -0.00 0.13 0.16 -0.55 8.42 8.15 1x65A16 LYS 75 HA 0.01 0.04 0.48 -0.75 4.32 4.09 1x65A16 LYS 75 HB2 0.01 -0.01 0.21 -0.04 1.87 2.03 1x65A16 LYS 75 HB3 0.01 0.02 0.12 -0.04 1.79 1.90 1x65A16 LYS 75 HG2 0.02 0.02 0.01 -0.04 1.46 1.46 1x65A16 LYS 75 HG3 0.02 0.01 0.08 -0.04 1.46 1.53 1x65A16 LYS 75 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 1x65A16 LYS 75 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 1x65A16 LYS 75 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 1x65A16 LYS 75 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1x65A16 GLY 76 H 0.00 0.19 0.20 -0.55 8.43 8.27 1x65A16 GLY 76 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 1x65A16 GLY 76 HA3 -0.00 0.16 0.69 -0.51 4.01 4.35 1x65A16 THR 77 H -0.01 0.32 -0.04 -0.55 8.28 8.00 1x65A16 THR 77 HA -0.02 0.06 0.38 -0.75 4.39 4.06 1x65A16 THR 77 HB -0.04 -0.04 0.09 -0.04 4.32 4.29 1x65A16 THR 77 HG23 -0.05 -0.00 -0.05 -0.04 1.22 1.08 1x65A16 VAL 78 H -0.02 0.06 -0.04 -0.55 8.24 7.69 1x65A16 VAL 78 HA -0.04 0.20 0.78 -0.75 4.13 4.32 1x65A16 VAL 78 HB -0.03 -0.01 -0.07 -0.04 2.12 1.97 1x65A16 VAL 78 HG13 -0.13 -0.00 -0.08 -0.04 0.97 0.72 1x65A16 VAL 78 HG23 -0.08 -0.00 -0.08 -0.04 0.95 0.75 1x65A16 SER 79 H 0.01 0.18 0.04 -0.55 8.46 8.15 1x65A16 SER 79 HA 0.13 0.01 0.37 -0.75 4.49 4.24 1x65A16 SER 79 HB2 0.03 0.13 -0.59 -0.04 3.95 3.48 1x65A16 SER 79 HB3 0.04 -0.03 -0.11 -0.04 3.93 3.79 1x65A16 PHE 80 H 0.29 0.27 0.02 -0.55 8.34 8.36 1x65A16 PHE 80 HA -0.02 0.04 0.54 -0.75 4.62 4.43 1x65A16 PHE 80 HB2 0.00 0.04 0.08 -0.04 3.15 3.24 1x65A16 PHE 80 HB3 -0.02 0.03 -0.26 -0.04 3.06 2.78 1x65A16 PHE 80 HD2 -0.03 -0.03 0.01 -0.04 7.28 7.19 1x65A16 PHE 80 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.29 1x65A16 PHE 80 HZ 0.05 -0.01 -0.06 -0.04 7.32 7.25 1x65A16 HIS 81 H -0.01 0.11 0.06 -0.55 8.41 8.03 1x65A16 HIS 81 HA -0.15 -0.04 0.40 -0.75 4.63 4.08 1x65A16 HIS 81 HB2 -0.30 -0.02 -0.09 -0.04 3.26 2.81 1x65A16 HIS 81 HB3 -0.73 0.16 0.04 -0.04 3.20 2.63 1x65A16 HIS 81 HD2 -0.07 0.00 -0.36 -0.04 6.97 6.50 1x65A16 HIS 81 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.65 1x65A16 SER 82 H -0.29 0.06 0.06 -0.55 8.46 7.75 1x65A16 SER 82 HA -0.12 0.02 0.37 -0.75 4.49 4.01 1x65A16 SER 82 HB2 -0.16 -0.04 0.13 -0.04 3.95 3.84 1x65A16 SER 82 HB3 -0.07 0.07 -0.07 -0.04 3.93 3.82 1x65A16 HIS 83 H -0.03 0.10 0.23 -0.55 8.41 8.17 1x65A16 HIS 83 HA 0.04 0.11 0.67 -0.75 4.63 4.69 1x65A16 HIS 83 HB2 0.01 -0.02 0.17 -0.04 3.26 3.38 1x65A16 HIS 83 HB3 0.01 -0.02 -0.04 -0.04 3.20 3.11 1x65A16 HIS 83 HD2 0.06 0.01 -0.09 -0.04 6.97 6.91 1x65A16 HIS 83 HE1 0.02 -0.06 -0.01 -0.04 7.75 7.66 1x65A16 SER 84 H 0.10 0.25 0.13 -0.55 8.46 8.39 1x65A16 SER 84 HA 0.04 0.03 0.56 -0.75 4.49 4.37 1x65A16 SER 84 HB2 0.02 0.02 -0.11 -0.04 3.95 3.83 1x65A16 SER 84 HB3 0.01 -0.02 -0.05 -0.04 3.93 3.83 1x65A16 GLY 85 H 0.01 0.12 0.01 -0.55 8.43 8.02 1x65A16 GLY 85 HA2 0.00 0.06 0.32 -0.51 4.01 3.88 1x65A16 GLY 85 HA3 -0.00 0.16 0.78 -0.51 4.01 4.44 1x65A16 PRO 86 HA -0.00 0.04 0.48 -0.51 4.44 4.44 1x65A16 PRO 86 HB2 0.00 0.05 0.01 -0.04 2.28 2.31 1x65A16 PRO 86 HB3 0.01 0.03 0.09 -0.04 2.02 2.10 1x65A16 PRO 86 HG2 0.00 0.06 0.15 -0.04 2.03 2.20 1x65A16 PRO 86 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1x65A16 PRO 86 HD2 0.00 0.13 0.18 -0.04 3.68 3.96 1x65A16 PRO 86 HD3 0.01 0.04 0.19 -0.04 3.65 3.84 1x65A16 SER 87 H -0.01 0.09 0.29 -0.55 8.46 8.28 1x65A16 SER 87 HA -0.00 0.20 0.91 -0.75 4.49 4.84 1x65A16 SER 87 HB2 -0.01 0.05 -0.09 -0.04 3.95 3.86 1x65A16 SER 87 HB3 -0.02 0.01 0.10 -0.04 3.93 3.99 1x65A16 SER 88 H -0.01 0.13 0.26 -0.55 8.46 8.29 1x65A16 SER 88 HA -0.00 0.18 0.74 -0.75 4.49 4.65 1x65A16 SER 88 HB2 -0.01 -0.01 -0.05 -0.04 3.95 3.84 1x65A16 SER 88 HB3 -0.01 -0.02 -0.01 -0.04 3.93 3.85 1x65A16 GLY 89 H -0.00 0.13 0.05 -0.55 8.43 8.06 1x65A16 GLY 89 HA2 0.00 0.17 0.40 -0.51 4.01 4.08 1x65A16 GLY 89 HA3 0.01 0.09 0.15 -0.51 4.01 3.75