============================================================================= 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 -11.351 -26.918 -15.854 -99.200 -91.000 PHE 22 1.000 -10.521 -23.841 -21.097 -99.200 -91.000 PHE 33 1.000 -4.894 -23.413 -16.321 -99.200 -91.000 PHE 34 1.000 -11.580 -18.781 -14.830 -99.200 -91.000 HIS 35 0.900 -7.087 -24.313 -10.449 -99.200 -91.000 PHE 36 1.000 -15.132 -21.064 -10.334 -99.200 -91.000 HIS 46 0.900 -23.546 -15.490 -14.859 -99.200 -91.000 PHE 53 1.000 -6.531 -12.359 -17.496 -99.200 -91.000 HIS 66 0.900 -0.534 -18.131 -11.825 -99.200 -91.000 PHE 80 1.000 -13.895 -9.782 -27.715 -99.200 -91.000 HIS 81 0.900 -11.441 -2.989 -32.303 -99.200 -91.000 HIS 83 0.900 -22.695 -3.392 -34.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x65A14 GLY 1 HA2 -0.00 -0.16 0.19 -0.51 4.01 3.53 1x65A14 GLY 1 HA3 -0.01 0.01 0.16 -0.51 4.01 3.67 1x65A14 SER 2 H -0.00 -0.01 0.07 -0.55 8.46 7.97 1x65A14 SER 2 HA -0.01 0.24 0.91 -0.75 4.49 4.88 1x65A14 SER 2 HB2 -0.00 0.04 -0.00 -0.04 3.95 3.94 1x65A14 SER 2 HB3 -0.00 -0.05 0.09 -0.04 3.93 3.93 1x65A14 SER 3 H -0.00 -0.01 -0.01 -0.55 8.46 7.89 1x65A14 SER 3 HA -0.00 0.04 0.33 -0.75 4.49 4.11 1x65A14 SER 3 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.95 1x65A14 SER 3 HB3 -0.00 0.28 0.13 -0.04 3.93 4.30 1x65A14 GLY 4 H -0.00 0.16 -0.00 -0.55 8.43 8.03 1x65A14 GLY 4 HA2 -0.00 0.19 0.72 -0.51 4.01 4.41 1x65A14 GLY 4 HA3 0.00 -0.00 0.31 -0.51 4.01 3.81 1x65A14 SER 5 H -0.00 0.13 0.16 -0.55 8.46 8.20 1x65A14 SER 5 HA 0.00 0.24 0.96 -0.75 4.49 4.93 1x65A14 SER 5 HB2 0.01 0.07 0.00 -0.04 3.95 3.99 1x65A14 SER 5 HB3 0.01 0.00 -0.07 -0.04 3.93 3.82 1x65A14 SER 6 H 0.00 0.25 0.05 -0.55 8.46 8.21 1x65A14 SER 6 HA -0.00 0.09 0.78 -0.75 4.49 4.60 1x65A14 SER 6 HB2 -0.00 -0.02 -0.08 -0.04 3.95 3.80 1x65A14 SER 6 HB3 -0.00 0.03 0.06 -0.04 3.93 3.97 1x65A14 GLY 7 H -0.00 0.09 0.05 -0.55 8.43 8.03 1x65A14 GLY 7 HA2 -0.00 0.06 0.33 -0.51 4.01 3.88 1x65A14 GLY 7 HA3 0.01 0.11 0.54 -0.51 4.01 4.16 1x65A14 ARG 8 H -0.02 0.03 0.17 -0.55 8.46 8.09 1x65A14 ARG 8 HA 0.01 0.33 0.82 -0.75 4.34 4.75 1x65A14 ARG 8 HB2 -0.09 0.04 -0.02 -0.04 1.90 1.79 1x65A14 ARG 8 HB3 -0.03 -0.03 0.04 -0.04 1.80 1.74 1x65A14 ARG 8 HG2 -0.05 -0.03 0.19 -0.04 1.67 1.74 1x65A14 ARG 8 HG3 -0.07 0.02 -0.02 -0.04 1.67 1.56 1x65A14 ARG 8 HD2 -0.03 0.05 0.02 -0.04 3.22 3.21 1x65A14 ARG 8 HD3 -0.02 -0.17 0.11 -0.04 3.22 3.10 1x65A14 GLU 9 H 0.02 0.39 0.32 -0.55 8.60 8.78 1x65A14 GLU 9 HA -0.06 0.15 0.95 -0.75 4.29 4.56 1x65A14 GLU 9 HB2 0.31 0.03 0.07 -0.04 2.09 2.46 1x65A14 GLU 9 HB3 0.11 -0.04 0.08 -0.04 1.99 2.09 1x65A14 GLU 9 HG2 0.03 0.04 -0.30 -0.04 2.34 2.07 1x65A14 GLU 9 HG3 0.10 0.09 -0.03 -0.04 2.34 2.45 1x65A14 MET 10 H -0.12 0.13 0.24 -0.55 8.47 8.17 1x65A14 MET 10 HA -0.55 0.48 1.09 -0.75 4.52 4.79 1x65A14 MET 10 HB2 -0.15 -0.04 0.02 -0.04 2.15 1.93 1x65A14 MET 10 HB3 -0.18 -0.06 0.03 -0.04 2.03 1.78 1x65A14 MET 10 HG2 -0.16 -0.00 -0.16 -0.04 2.63 2.27 1x65A14 MET 10 HG3 -0.27 0.08 -0.35 -0.04 2.56 1.98 1x65A14 MET 10 HE3 -0.09 0.00 -0.07 -0.04 2.10 1.90 1x65A14 GLY 11 H -0.11 0.25 0.30 -0.55 8.43 8.32 1x65A14 GLY 11 HA2 0.07 0.08 0.58 -0.51 4.01 4.22 1x65A14 GLY 11 HA3 0.15 0.05 0.13 -0.51 4.01 3.83 1x65A14 VAL 12 H 0.23 0.44 0.19 -0.55 8.24 8.56 1x65A14 VAL 12 HA 0.10 0.32 0.54 -0.75 4.13 4.34 1x65A14 VAL 12 HB 0.10 -0.01 -0.14 -0.04 2.12 2.02 1x65A14 VAL 12 HG13 0.29 0.01 -0.23 -0.04 0.97 0.99 1x65A14 VAL 12 HG23 0.17 0.00 0.01 -0.04 0.95 1.09 1x65A14 ILE 13 H 0.07 0.38 0.33 -0.55 8.25 8.49 1x65A14 ILE 13 HA 0.16 0.28 0.70 -0.75 4.18 4.56 1x65A14 ILE 13 HB 0.10 -0.05 0.24 -0.04 1.89 2.14 1x65A14 ILE 13 HG12 0.00 0.31 0.20 -0.04 1.49 1.96 1x65A14 ILE 13 HG13 0.01 -0.11 0.05 -0.04 1.21 1.12 1x65A14 ILE 13 HG23 0.24 -0.01 -0.11 -0.04 0.93 1.01 1x65A14 ILE 13 HD13 -0.17 0.05 -0.03 -0.04 0.88 0.69 1x65A14 ALA 14 H 0.20 0.20 0.10 -0.55 8.40 8.35 1x65A14 ALA 14 HA 0.05 0.18 0.67 -0.75 4.34 4.48 1x65A14 ALA 14 HB3 0.09 -0.01 0.01 -0.04 1.41 1.47 1x65A14 ALA 15 H 0.17 0.05 0.19 -0.55 8.40 8.27 1x65A14 ALA 15 HA -0.02 0.26 0.77 -0.75 4.34 4.60 1x65A14 ALA 15 HB3 -0.19 0.01 0.01 -0.04 1.41 1.20 1x65A14 MET 16 H -0.04 0.19 0.06 -0.55 8.47 8.13 1x65A14 MET 16 HA 0.10 0.12 0.77 -0.75 4.52 4.75 1x65A14 MET 16 HB2 0.07 0.00 0.01 -0.04 2.15 2.18 1x65A14 MET 16 HB3 0.22 0.05 0.08 -0.04 2.03 2.34 1x65A14 MET 16 HG2 0.27 0.08 -0.14 -0.04 2.63 2.80 1x65A14 MET 16 HG3 0.12 -0.08 -0.61 -0.04 2.56 1.94 1x65A14 MET 16 HE3 0.32 0.03 -0.19 -0.04 2.10 2.22 1x65A14 ARG 17 H -0.27 -0.05 0.08 -0.55 8.46 7.67 1x65A14 ARG 17 HA -0.15 -0.03 0.37 -0.75 4.34 3.78 1x65A14 ARG 17 HB2 -1.33 0.14 0.03 -0.04 1.90 0.70 1x65A14 ARG 17 HB3 -0.20 0.03 -0.02 -0.04 1.80 1.57 1x65A14 ARG 17 HG2 -0.48 -0.09 0.03 -0.04 1.67 1.09 1x65A14 ARG 17 HG3 -0.32 0.04 -0.01 -0.04 1.67 1.34 1x65A14 ARG 17 HD2 -0.13 0.05 0.02 -0.04 3.22 3.12 1x65A14 ARG 17 HD3 -0.12 0.01 0.08 -0.04 3.22 3.15 1x65A14 ASP 18 H -0.06 0.09 0.16 -0.55 8.40 8.05 1x65A14 ASP 18 HA -0.15 0.10 0.48 -0.75 4.63 4.31 1x65A14 ASP 18 HB2 -0.06 0.04 0.13 -0.04 2.71 2.78 1x65A14 ASP 18 HB3 -0.05 0.01 0.18 -0.04 2.70 2.80 1x65A14 GLY 19 H -0.30 0.40 0.37 -0.55 8.43 8.36 1x65A14 GLY 19 HA2 -0.15 -0.03 0.37 -0.51 4.01 3.69 1x65A14 GLY 19 HA3 0.05 0.18 0.81 -0.51 4.01 4.54 1x65A14 PHE 20 H 0.10 0.46 -0.12 -0.55 8.34 8.23 1x65A14 PHE 20 HA -0.10 0.04 0.62 -0.75 4.62 4.43 1x65A14 PHE 20 HB2 -0.21 0.21 0.22 -0.04 3.15 3.33 1x65A14 PHE 20 HB3 -0.30 0.03 -0.16 -0.04 3.06 2.59 1x65A14 PHE 20 HD2 -0.02 -0.02 -0.21 -0.04 7.28 6.99 1x65A14 PHE 20 HE2 0.13 0.01 -0.12 -0.04 7.38 7.36 1x65A14 PHE 20 HZ 0.04 0.01 -0.08 -0.04 7.32 7.25 1x65A14 GLY 21 H -0.94 0.33 0.21 -0.55 8.43 7.48 1x65A14 GLY 21 HA2 -0.13 -0.01 0.68 -0.51 4.01 4.04 1x65A14 GLY 21 HA3 -0.15 0.13 0.36 -0.51 4.01 3.84 1x65A14 PHE 22 H 0.43 0.46 0.29 -0.55 8.34 8.97 1x65A14 PHE 22 HA 0.26 0.21 0.86 -0.75 4.62 5.19 1x65A14 PHE 22 HB2 0.07 -0.13 0.11 -0.04 3.15 3.16 1x65A14 PHE 22 HB3 0.12 0.02 0.01 -0.04 3.06 3.17 1x65A14 PHE 22 HD2 -0.00 -0.11 -0.36 -0.04 7.28 6.76 1x65A14 PHE 22 HE2 0.11 0.04 -0.09 -0.04 7.38 7.40 1x65A14 PHE 22 HZ 0.13 0.05 -0.05 -0.04 7.32 7.41 1x65A14 ILE 23 H 0.21 0.02 0.02 -0.55 8.25 7.95 1x65A14 ILE 23 HA 0.18 0.19 0.68 -0.75 4.18 4.48 1x65A14 ILE 23 HB 0.07 0.02 -0.01 -0.04 1.89 1.93 1x65A14 ILE 23 HG12 -0.07 0.05 -0.24 -0.04 1.49 1.19 1x65A14 ILE 23 HG13 0.20 -0.20 -0.99 -0.04 1.21 0.17 1x65A14 ILE 23 HG23 0.26 0.06 -0.40 -0.04 0.93 0.81 1x65A14 ILE 23 HD13 -0.24 0.08 -0.16 -0.04 0.88 0.52 1x65A14 LYS 24 H 0.17 0.76 0.15 -0.55 8.42 8.95 1x65A14 LYS 24 HA 0.16 0.07 0.70 -0.75 4.32 4.49 1x65A14 LYS 24 HB2 0.14 -0.08 0.03 -0.04 1.87 1.92 1x65A14 LYS 24 HB3 0.17 0.01 0.15 -0.04 1.79 2.08 1x65A14 LYS 24 HG2 0.16 0.11 -0.04 -0.04 1.46 1.64 1x65A14 LYS 24 HG3 0.11 -0.03 -0.04 -0.04 1.46 1.45 1x65A14 LYS 24 HD2 0.34 -0.17 -0.18 -0.04 1.69 1.64 1x65A14 LYS 24 HD3 0.34 0.31 -0.31 -0.04 1.68 1.98 1x65A14 LYS 24 HE2 0.12 0.04 -0.07 -0.04 2.99 3.04 1x65A14 LYS 24 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.93 1x65A14 CYS 25 H 0.13 0.18 0.12 -0.55 8.50 8.38 1x65A14 CYS 25 HA 0.11 0.18 0.71 -0.75 4.58 4.82 1x65A14 CYS 25 HB2 0.09 0.18 0.19 -0.04 2.97 3.39 1x65A14 CYS 25 HB3 0.07 -0.32 0.19 -0.04 2.97 2.87 1x65A14 VAL 26 H -0.03 0.25 0.30 -0.55 8.24 8.22 1x65A14 VAL 26 HA 0.04 0.16 0.57 -0.75 4.13 4.15 1x65A14 VAL 26 HB -0.22 -0.02 0.11 -0.04 2.12 1.95 1x65A14 VAL 26 HG13 -0.42 0.02 0.09 -0.04 0.97 0.62 1x65A14 VAL 26 HG23 -0.94 -0.01 -0.01 -0.04 0.95 -0.05 1x65A14 ASP 27 H 0.00 -0.08 0.03 -0.55 8.40 7.81 1x65A14 ASP 27 HA 0.01 0.24 0.86 -0.75 4.63 4.99 1x65A14 ASP 27 HB2 -0.00 0.03 0.04 -0.04 2.71 2.73 1x65A14 ASP 27 HB3 0.01 -0.06 0.11 -0.04 2.70 2.72 1x65A14 ARG 28 H 0.05 -0.11 -0.02 -0.55 8.46 7.82 1x65A14 ARG 28 HA 0.04 0.22 0.85 -0.75 4.34 4.69 1x65A14 ARG 28 HB2 0.06 -0.01 0.11 -0.04 1.90 2.01 1x65A14 ARG 28 HB3 0.05 0.00 0.06 -0.04 1.80 1.87 1x65A14 ARG 28 HG2 0.03 -0.05 -0.21 -0.04 1.67 1.41 1x65A14 ARG 28 HG3 0.04 0.04 -0.01 -0.04 1.67 1.70 1x65A14 ARG 28 HD2 0.03 0.02 -0.01 -0.04 3.22 3.22 1x65A14 ARG 28 HD3 0.03 -0.01 0.03 -0.04 3.22 3.23 1x65A14 ASP 29 H 0.05 0.18 0.07 -0.55 8.40 8.14 1x65A14 ASP 29 HA 0.07 0.24 0.75 -0.75 4.63 4.94 1x65A14 ASP 29 HB2 0.04 0.02 0.08 -0.04 2.71 2.81 1x65A14 ASP 29 HB3 0.05 -0.01 0.22 -0.04 2.70 2.91 1x65A14 VAL 30 H 0.07 0.20 -0.51 -0.55 8.24 7.45 1x65A14 VAL 30 HA 0.08 0.11 0.88 -0.75 4.13 4.45 1x65A14 VAL 30 HB 0.06 0.09 0.03 -0.04 2.12 2.26 1x65A14 VAL 30 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.81 1x65A14 VAL 30 HG23 0.04 -0.01 0.01 -0.04 0.95 0.95 1x65A14 ARG 31 H 0.12 0.09 0.11 -0.55 8.46 8.24 1x65A14 ARG 31 HA 0.14 0.28 0.47 -0.75 4.34 4.47 1x65A14 ARG 31 HB2 0.18 0.02 0.04 -0.04 1.90 2.11 1x65A14 ARG 31 HB3 0.27 -0.19 0.08 -0.04 1.80 1.92 1x65A14 ARG 31 HG2 0.19 0.01 0.06 -0.04 1.67 1.89 1x65A14 ARG 31 HG3 0.39 0.02 0.01 -0.04 1.67 2.06 1x65A14 ARG 31 HD2 0.31 -0.04 -0.07 -0.04 3.22 3.38 1x65A14 ARG 31 HD3 0.26 -0.01 -0.22 -0.04 3.22 3.21 1x65A14 MET 32 H 0.05 0.03 0.19 -0.55 8.47 8.20 1x65A14 MET 32 HA -0.05 0.24 0.86 -0.75 4.52 4.81 1x65A14 MET 32 HB2 -0.10 0.09 -0.11 -0.04 2.15 1.99 1x65A14 MET 32 HB3 -0.14 -0.08 0.09 -0.04 2.03 1.86 1x65A14 MET 32 HG2 -0.46 -0.10 -0.06 -0.04 2.63 1.97 1x65A14 MET 32 HG3 -0.28 0.18 -0.04 -0.04 2.56 2.38 1x65A14 MET 32 HE3 -0.14 0.01 -0.15 -0.04 2.10 1.78 1x65A14 PHE 33 H -0.02 0.13 -0.04 -0.55 8.34 7.86 1x65A14 PHE 33 HA -0.28 0.14 0.57 -0.75 4.62 4.30 1x65A14 PHE 33 HB2 -0.24 0.03 0.10 -0.04 3.15 3.00 1x65A14 PHE 33 HB3 -0.47 -0.05 0.12 -0.04 3.06 2.62 1x65A14 PHE 33 HD2 -0.04 0.02 -0.09 -0.04 7.28 7.12 1x65A14 PHE 33 HE2 0.12 0.14 -0.04 -0.04 7.38 7.57 1x65A14 PHE 33 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.29 1x65A14 PHE 34 H -0.09 0.41 0.36 -0.55 8.34 8.47 1x65A14 PHE 34 HA -0.31 0.16 0.93 -0.75 4.62 4.65 1x65A14 PHE 34 HB2 -0.09 -0.05 0.17 -0.04 3.15 3.14 1x65A14 PHE 34 HB3 -0.17 0.16 -0.07 -0.04 3.06 2.93 1x65A14 PHE 34 HD2 -0.06 0.10 -0.24 -0.04 7.28 7.03 1x65A14 PHE 34 HE2 -0.16 0.04 -0.26 -0.04 7.38 6.96 1x65A14 PHE 34 HZ 0.02 0.03 -0.06 -0.04 7.32 7.27 1x65A14 HIS 35 H 0.23 0.16 0.27 -0.55 8.41 8.53 1x65A14 HIS 35 HA 0.13 0.33 1.08 -0.75 4.63 5.42 1x65A14 HIS 35 HB2 0.04 -0.01 0.16 -0.04 3.26 3.41 1x65A14 HIS 35 HB3 0.10 -0.04 0.05 -0.04 3.20 3.27 1x65A14 HIS 35 HD2 0.29 -0.01 -0.19 -0.04 6.97 7.02 1x65A14 HIS 35 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1x65A14 PHE 36 H 0.36 0.42 0.20 -0.55 8.34 8.76 1x65A14 PHE 36 HA 0.17 0.09 0.56 -0.75 4.62 4.68 1x65A14 PHE 36 HB2 0.06 0.13 0.18 -0.04 3.15 3.49 1x65A14 PHE 36 HB3 0.08 0.03 0.25 -0.04 3.06 3.38 1x65A14 PHE 36 HD2 0.01 0.03 -0.14 -0.04 7.28 7.15 1x65A14 PHE 36 HE2 0.02 0.02 -0.16 -0.04 7.38 7.22 1x65A14 PHE 36 HZ 0.10 0.02 -0.08 -0.04 7.32 7.32 1x65A14 SER 37 H 0.18 0.20 -0.73 -0.55 8.46 7.56 1x65A14 SER 37 HA 0.11 0.30 0.94 -0.75 4.49 5.08 1x65A14 SER 37 HB2 0.13 -0.02 -0.09 -0.04 3.95 3.92 1x65A14 SER 37 HB3 0.04 0.01 -0.04 -0.04 3.93 3.90 1x65A14 GLU 38 H 0.08 0.17 0.20 -0.55 8.60 8.50 1x65A14 GLU 38 HA -0.00 0.18 0.71 -0.75 4.29 4.42 1x65A14 GLU 38 HB2 0.02 0.13 0.14 -0.04 2.09 2.34 1x65A14 GLU 38 HB3 -0.02 -0.21 0.17 -0.04 1.99 1.89 1x65A14 GLU 38 HG2 -0.03 -0.05 0.19 -0.04 2.34 2.42 1x65A14 GLU 38 HG3 -0.12 0.26 0.31 -0.04 2.34 2.74 1x65A14 ILE 39 H 0.02 0.08 -0.26 -0.55 8.25 7.54 1x65A14 ILE 39 HA -0.04 0.25 0.48 -0.75 4.18 4.12 1x65A14 ILE 39 HB -0.02 0.05 -0.08 -0.04 1.89 1.80 1x65A14 ILE 39 HG12 -0.12 0.04 -0.01 -0.04 1.49 1.36 1x65A14 ILE 39 HG13 -0.05 -0.09 0.10 -0.04 1.21 1.12 1x65A14 ILE 39 HG23 -0.06 -0.02 0.14 -0.04 0.93 0.96 1x65A14 ILE 39 HD13 -0.58 0.00 -0.02 -0.04 0.88 0.25 1x65A14 LEU 40 H 0.02 0.08 -0.95 -0.55 8.37 6.97 1x65A14 LEU 40 HA 0.02 0.05 0.26 -0.75 4.35 3.93 1x65A14 LEU 40 HB2 0.01 0.02 0.01 -0.04 1.64 1.64 1x65A14 LEU 40 HB3 0.02 0.05 0.08 -0.04 1.64 1.75 1x65A14 LEU 40 HG 0.01 -0.09 0.03 -0.04 1.64 1.54 1x65A14 LEU 40 HD13 0.00 0.01 -0.20 -0.04 0.93 0.70 1x65A14 LEU 40 HD23 0.01 0.00 0.06 -0.04 0.89 0.92 1x65A14 ASP 41 H -0.00 0.15 -0.61 -0.55 8.40 7.39 1x65A14 ASP 41 HA -0.01 -0.02 0.27 -0.75 4.63 4.11 1x65A14 ASP 41 HB2 -0.01 -0.11 -0.21 -0.04 2.71 2.33 1x65A14 ASP 41 HB3 -0.02 0.23 -0.04 -0.04 2.70 2.83 1x65A14 GLY 42 H -0.01 0.37 -0.37 -0.55 8.43 7.88 1x65A14 GLY 42 HA2 0.00 -0.06 0.30 -0.51 4.01 3.75 1x65A14 GLY 42 HA3 -0.00 0.19 0.96 -0.51 4.01 4.64 1x65A14 ASN 43 H -0.00 0.19 0.09 -0.55 8.53 8.26 1x65A14 ASN 43 HA -0.02 0.01 0.38 -0.75 4.76 4.39 1x65A14 ASN 43 HB2 -0.03 -0.07 -0.40 -0.04 2.88 2.34 1x65A14 ASN 43 HB3 -0.03 -0.04 -0.13 -0.04 2.79 2.55 1x65A14 ASN 43 HD21 -0.03 -0.21 0.02 -0.04 7.03 6.76 1x65A14 ASN 43 HD22 -0.03 0.00 0.07 -0.04 7.74 7.75 1x65A14 GLN 44 H -0.02 0.18 0.10 -0.55 8.47 8.18 1x65A14 GLN 44 HA 0.03 0.05 0.77 -0.75 4.36 4.46 1x65A14 GLN 44 HB2 -0.02 -0.04 0.17 -0.04 2.15 2.21 1x65A14 GLN 44 HB3 -0.04 0.13 0.09 -0.04 2.02 2.16 1x65A14 GLN 44 HG2 0.08 -0.01 0.04 -0.04 2.40 2.47 1x65A14 GLN 44 HG3 0.03 -0.02 0.00 -0.04 2.39 2.37 1x65A14 GLN 44 HE21 0.10 -0.02 -0.01 -0.04 6.97 7.01 1x65A14 GLN 44 HE22 0.10 -0.01 -0.01 -0.04 7.69 7.72 1x65A14 LEU 45 H 0.03 0.10 0.13 -0.55 8.37 8.08 1x65A14 LEU 45 HA 0.02 0.09 0.24 -0.75 4.35 3.95 1x65A14 LEU 45 HB2 0.09 -0.02 0.02 -0.04 1.64 1.69 1x65A14 LEU 45 HB3 0.10 -0.09 0.07 -0.04 1.64 1.68 1x65A14 LEU 45 HG -0.10 -0.03 -0.04 -0.04 1.64 1.42 1x65A14 LEU 45 HD13 -0.15 0.01 -0.10 -0.04 0.93 0.65 1x65A14 LEU 45 HD23 -0.11 -0.01 -0.03 -0.04 0.89 0.71 1x65A14 HIS 46 H 0.14 0.16 0.08 -0.55 8.41 8.25 1x65A14 HIS 46 HA 0.06 0.00 0.32 -0.75 4.63 4.26 1x65A14 HIS 46 HB2 0.03 0.07 -0.50 -0.04 3.26 2.82 1x65A14 HIS 46 HB3 0.03 0.08 -0.21 -0.04 3.20 3.06 1x65A14 HIS 46 HD2 0.02 0.01 -0.03 -0.04 6.97 6.93 1x65A14 HIS 46 HE1 0.04 -0.04 0.01 -0.04 7.75 7.71 1x65A14 ILE 47 H -0.15 0.12 0.03 -0.55 8.25 7.71 1x65A14 ILE 47 HA 0.03 -0.01 0.26 -0.75 4.18 3.71 1x65A14 ILE 47 HB -0.07 0.01 0.12 -0.04 1.89 1.90 1x65A14 ILE 47 HG12 -0.11 -0.07 0.06 -0.04 1.49 1.33 1x65A14 ILE 47 HG13 -0.08 0.03 0.02 -0.04 1.21 1.14 1x65A14 ILE 47 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.82 1x65A14 ILE 47 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.74 1x65A14 ALA 48 H 0.05 0.54 0.35 -0.55 8.40 8.79 1x65A14 ALA 48 HA 0.05 -0.03 0.31 -0.75 4.34 3.91 1x65A14 ALA 48 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1x65A14 ASP 49 H 0.07 -0.01 0.28 -0.55 8.40 8.19 1x65A14 ASP 49 HA 0.05 0.20 0.95 -0.75 4.63 5.08 1x65A14 ASP 49 HB2 0.07 -0.06 0.18 -0.04 2.71 2.85 1x65A14 ASP 49 HB3 0.02 0.07 -0.04 -0.04 2.70 2.71 1x65A14 GLU 50 H 0.02 0.18 0.12 -0.55 8.60 8.38 1x65A14 GLU 50 HA 0.01 0.35 0.59 -0.75 4.29 4.49 1x65A14 GLU 50 HB2 -0.01 0.08 0.03 -0.04 2.09 2.14 1x65A14 GLU 50 HB3 -0.05 -0.03 -0.05 -0.04 1.99 1.83 1x65A14 GLU 50 HG2 0.02 -0.04 -0.19 -0.04 2.34 2.09 1x65A14 GLU 50 HG3 0.08 -0.04 -0.23 -0.04 2.34 2.11 1x65A14 VAL 51 H -0.10 0.22 0.33 -0.55 8.24 8.14 1x65A14 VAL 51 HA -0.12 0.11 0.76 -0.75 4.13 4.13 1x65A14 VAL 51 HB -0.09 0.01 -0.20 -0.04 2.12 1.79 1x65A14 VAL 51 HG13 -0.11 0.05 -0.28 -0.04 0.97 0.59 1x65A14 VAL 51 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.85 1x65A14 GLU 52 H -0.17 0.72 0.28 -0.55 8.60 8.88 1x65A14 GLU 52 HA -0.60 0.27 0.98 -0.75 4.29 4.19 1x65A14 GLU 52 HB2 -0.19 -0.05 -0.03 -0.04 2.09 1.78 1x65A14 GLU 52 HB3 -0.14 0.08 0.15 -0.04 1.99 2.04 1x65A14 GLU 52 HG2 -0.18 0.06 -0.20 -0.04 2.34 1.98 1x65A14 GLU 52 HG3 -0.14 -0.02 -0.09 -0.04 2.34 2.05 1x65A14 PHE 53 H -0.78 0.48 0.29 -0.55 8.34 7.78 1x65A14 PHE 53 HA -0.04 0.34 0.86 -0.75 4.62 5.02 1x65A14 PHE 53 HB2 -0.03 -0.20 0.02 -0.04 3.15 2.90 1x65A14 PHE 53 HB3 -0.07 0.05 -0.13 -0.04 3.06 2.88 1x65A14 PHE 53 HD2 -0.08 -0.04 -0.22 -0.04 7.28 6.91 1x65A14 PHE 53 HE2 -0.06 -0.07 -0.16 -0.04 7.38 7.04 1x65A14 PHE 53 HZ -0.03 -0.07 -0.32 -0.04 7.32 6.86 1x65A14 THR 54 H 0.13 0.21 0.17 -0.55 8.28 8.24 1x65A14 THR 54 HA 0.07 0.08 0.50 -0.75 4.39 4.29 1x65A14 THR 54 HB 0.07 -0.14 0.08 -0.04 4.32 4.28 1x65A14 THR 54 HG23 0.03 0.01 -0.12 -0.04 1.22 1.11 1x65A14 VAL 55 H 0.11 -0.19 0.08 -0.55 8.24 7.69 1x65A14 VAL 55 HA 0.04 0.27 0.51 -0.75 4.13 4.19 1x65A14 VAL 55 HB 0.12 0.26 -0.17 -0.04 2.12 2.29 1x65A14 VAL 55 HG13 -0.01 -0.03 -0.16 -0.04 0.97 0.72 1x65A14 VAL 55 HG23 -0.09 -0.02 -0.21 -0.04 0.95 0.58 1x65A14 VAL 56 H -0.04 0.19 0.18 -0.55 8.24 8.02 1x65A14 VAL 56 HA -0.01 0.24 0.63 -0.75 4.13 4.23 1x65A14 VAL 56 HB -0.02 0.04 -0.13 -0.04 2.12 1.97 1x65A14 VAL 56 HG13 0.01 0.03 -0.13 -0.04 0.97 0.85 1x65A14 VAL 56 HG23 0.02 -0.06 -0.14 -0.04 0.95 0.73 1x65A14 PRO 57 HA -0.07 -0.02 0.48 -0.51 4.44 4.31 1x65A14 PRO 57 HB2 -0.03 0.10 0.17 -0.04 2.28 2.48 1x65A14 PRO 57 HB3 -0.03 0.00 0.13 -0.04 2.02 2.08 1x65A14 PRO 57 HG2 -0.02 0.04 0.12 -0.04 2.03 2.12 1x65A14 PRO 57 HG3 -0.01 0.06 0.10 -0.04 2.03 2.13 1x65A14 PRO 57 HD2 -0.02 0.12 0.17 -0.04 3.68 3.90 1x65A14 PRO 57 HD3 -0.02 0.17 0.15 -0.04 3.65 3.91 1x65A14 ASP 58 H -0.16 0.22 0.32 -0.55 8.40 8.24 1x65A14 ASP 58 HA -0.07 0.04 0.26 -0.75 4.63 4.11 1x65A14 ASP 58 HB2 -0.25 0.07 0.17 -0.04 2.71 2.66 1x65A14 ASP 58 HB3 -0.09 0.01 0.02 -0.04 2.70 2.60 1x65A14 MET 59 H -0.02 0.11 0.08 -0.55 8.47 8.08 1x65A14 MET 59 HA -0.02 0.26 0.82 -0.75 4.52 4.83 1x65A14 MET 59 HB2 -0.01 0.02 0.19 -0.04 2.15 2.31 1x65A14 MET 59 HB3 -0.01 0.10 -0.01 -0.04 2.03 2.06 1x65A14 MET 59 HG2 -0.01 -0.07 -0.04 -0.04 2.63 2.48 1x65A14 MET 59 HG3 -0.00 0.02 0.04 -0.04 2.56 2.57 1x65A14 MET 59 HE3 -0.00 0.01 -0.01 -0.04 2.10 2.05 1x65A14 LEU 60 H -0.02 -0.00 -0.26 -0.55 8.37 7.54 1x65A14 LEU 60 HA -0.00 0.26 0.85 -0.75 4.35 4.70 1x65A14 LEU 60 HB2 0.00 -0.11 0.07 -0.04 1.64 1.57 1x65A14 LEU 60 HB3 0.00 0.05 -0.02 -0.04 1.64 1.63 1x65A14 LEU 60 HG -0.00 -0.09 -0.38 -0.04 1.64 1.13 1x65A14 LEU 60 HD13 0.01 0.00 -0.04 -0.04 0.93 0.86 1x65A14 LEU 60 HD23 0.00 0.06 0.05 -0.04 0.89 0.96 1x65A14 SER 61 H -0.01 0.06 0.06 -0.55 8.46 8.02 1x65A14 SER 61 HA -0.00 0.24 0.94 -0.75 4.49 4.92 1x65A14 SER 61 HB2 0.02 -0.02 0.11 -0.04 3.95 4.02 1x65A14 SER 61 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 1x65A14 ALA 62 H -0.00 0.26 0.00 -0.55 8.40 8.11 1x65A14 ALA 62 HA -0.01 0.13 0.45 -0.75 4.34 4.15 1x65A14 ALA 62 HB3 -0.00 0.04 0.13 -0.04 1.41 1.53 1x65A14 GLN 63 H 0.02 0.45 -0.83 -0.55 8.47 7.56 1x65A14 GLN 63 HA 0.03 0.14 0.56 -0.75 4.36 4.34 1x65A14 GLN 63 HB2 0.08 -0.02 -0.01 -0.04 2.15 2.15 1x65A14 GLN 63 HB3 0.15 0.05 0.17 -0.04 2.02 2.35 1x65A14 GLN 63 HG2 0.01 0.04 -0.05 -0.04 2.40 2.35 1x65A14 GLN 63 HG3 0.02 -0.06 -0.09 -0.04 2.39 2.22 1x65A14 GLN 63 HE21 0.07 -0.02 -0.02 -0.04 6.97 6.96 1x65A14 GLN 63 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.64 1x65A14 ARG 64 H 0.02 0.03 -0.87 -0.55 8.46 7.09 1x65A14 ARG 64 HA 0.01 -0.06 0.31 -0.75 4.34 3.85 1x65A14 ARG 64 HB2 0.08 -0.06 -0.30 -0.04 1.90 1.57 1x65A14 ARG 64 HB3 0.16 0.21 0.27 -0.04 1.80 2.40 1x65A14 ARG 64 HG2 0.06 0.04 -0.01 -0.04 1.67 1.72 1x65A14 ARG 64 HG3 0.01 -0.04 0.03 -0.04 1.67 1.63 1x65A14 ARG 64 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 1x65A14 ARG 64 HD3 0.05 -0.01 -0.02 -0.04 3.22 3.19 1x65A14 ASN 65 H -0.04 0.06 0.07 -0.55 8.53 8.08 1x65A14 ASN 65 HA -0.19 -0.04 0.40 -0.75 4.76 4.18 1x65A14 ASN 65 HB2 -0.07 0.05 -0.04 -0.04 2.88 2.78 1x65A14 ASN 65 HB3 -0.09 -0.03 -0.12 -0.04 2.79 2.51 1x65A14 ASN 65 HD21 -0.03 0.05 -0.04 -0.04 7.03 6.97 1x65A14 ASN 65 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.69 1x65A14 HIS 66 H -0.44 0.02 0.25 -0.55 8.41 7.69 1x65A14 HIS 66 HA -0.32 0.34 0.83 -0.75 4.63 4.72 1x65A14 HIS 66 HB2 -0.21 -0.08 0.17 -0.04 3.26 3.10 1x65A14 HIS 66 HB3 -0.16 0.12 0.08 -0.04 3.20 3.19 1x65A14 HIS 66 HD2 -0.04 0.04 0.01 -0.04 6.97 6.93 1x65A14 HIS 66 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 1x65A14 ALA 67 H -0.15 0.21 0.18 -0.55 8.40 8.09 1x65A14 ALA 67 HA -0.08 0.07 0.94 -0.75 4.34 4.52 1x65A14 ALA 67 HB3 -0.35 0.03 -0.00 -0.04 1.41 1.05 1x65A14 ILE 68 H 0.06 0.00 0.18 -0.55 8.25 7.95 1x65A14 ILE 68 HA -0.09 0.14 0.85 -0.75 4.18 4.33 1x65A14 ILE 68 HB -0.01 0.03 0.11 -0.04 1.89 1.97 1x65A14 ILE 68 HG12 0.08 -0.07 0.08 -0.04 1.49 1.54 1x65A14 ILE 68 HG13 0.05 -0.05 0.01 -0.04 1.21 1.18 1x65A14 ILE 68 HG23 -0.04 0.03 -0.08 -0.04 0.93 0.79 1x65A14 ILE 68 HD13 0.04 0.04 -0.05 -0.04 0.88 0.87 1x65A14 ARG 69 H -0.02 0.10 0.19 -0.55 8.46 8.18 1x65A14 ARG 69 HA -0.00 0.10 0.44 -0.75 4.34 4.12 1x65A14 ARG 69 HB2 0.01 0.01 -0.03 -0.04 1.90 1.85 1x65A14 ARG 69 HB3 -0.00 0.08 0.12 -0.04 1.80 1.95 1x65A14 ARG 69 HG2 -0.00 -0.10 0.09 -0.04 1.67 1.62 1x65A14 ARG 69 HG3 0.00 0.01 -0.02 -0.04 1.67 1.63 1x65A14 ARG 69 HD2 -0.00 0.06 0.02 -0.04 3.22 3.26 1x65A14 ARG 69 HD3 -0.00 -0.01 0.04 -0.04 3.22 3.21 1x65A14 ILE 70 H -0.01 0.15 -0.13 -0.55 8.25 7.71 1x65A14 ILE 70 HA 0.02 0.20 0.40 -0.75 4.18 4.05 1x65A14 ILE 70 HB -0.05 -0.11 -0.20 -0.04 1.89 1.49 1x65A14 ILE 70 HG12 0.02 0.07 -0.22 -0.04 1.49 1.32 1x65A14 ILE 70 HG13 -0.01 -0.06 -0.25 -0.04 1.21 0.85 1x65A14 ILE 70 HG23 -0.14 -0.00 -0.30 -0.04 0.93 0.45 1x65A14 ILE 70 HD13 -0.15 -0.02 -0.06 -0.04 0.88 0.61 1x65A14 LYS 71 H -0.04 0.55 0.32 -0.55 8.42 8.70 1x65A14 LYS 71 HA -0.04 0.14 0.87 -0.75 4.32 4.53 1x65A14 LYS 71 HB2 -0.03 0.01 -0.08 -0.04 1.87 1.73 1x65A14 LYS 71 HB3 -0.05 -0.01 0.15 -0.04 1.79 1.84 1x65A14 LYS 71 HG2 -0.05 0.10 -0.37 -0.04 1.46 1.10 1x65A14 LYS 71 HG3 -0.03 0.05 -0.06 -0.04 1.46 1.37 1x65A14 LYS 71 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.59 1x65A14 LYS 71 HD3 -0.04 -0.03 -0.04 -0.04 1.68 1.53 1x65A14 LYS 71 HE2 -0.04 0.10 -0.09 -0.04 2.99 2.91 1x65A14 LYS 71 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.84 1x65A14 LYS 72 H -0.05 0.19 0.01 -0.55 8.42 8.01 1x65A14 LYS 72 HA -0.07 0.09 0.60 -0.75 4.32 4.19 1x65A14 LYS 72 HB2 -0.04 -0.06 0.02 -0.04 1.87 1.75 1x65A14 LYS 72 HB3 -0.04 0.02 -0.04 -0.04 1.79 1.70 1x65A14 LYS 72 HG2 -0.03 0.21 0.04 -0.04 1.46 1.64 1x65A14 LYS 72 HG3 -0.05 -0.10 -0.11 -0.04 1.46 1.17 1x65A14 LYS 72 HD2 -0.02 -0.04 -0.27 -0.04 1.69 1.31 1x65A14 LYS 72 HD3 -0.03 -0.05 -0.14 -0.04 1.68 1.42 1x65A14 LYS 72 HE2 0.00 -0.09 -0.04 -0.04 2.99 2.82 1x65A14 LYS 72 HE3 -0.02 0.05 -0.07 -0.04 2.99 2.91 1x65A14 LEU 73 H -0.07 0.19 0.09 -0.55 8.37 8.03 1x65A14 LEU 73 HA -0.05 0.17 0.59 -0.75 4.35 4.30 1x65A14 LEU 73 HB2 -0.07 -0.10 -0.08 -0.04 1.64 1.35 1x65A14 LEU 73 HB3 -0.06 0.05 0.01 -0.04 1.64 1.60 1x65A14 LEU 73 HG -0.10 0.07 -0.07 -0.04 1.64 1.50 1x65A14 LEU 73 HD13 -0.14 -0.04 -0.26 -0.04 0.93 0.44 1x65A14 LEU 73 HD23 -0.08 0.02 -0.05 -0.04 0.89 0.73 1x65A14 PRO 74 HA -0.02 0.07 0.43 -0.51 4.44 4.41 1x65A14 PRO 74 HB2 -0.02 0.10 -0.03 -0.04 2.28 2.28 1x65A14 PRO 74 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1x65A14 PRO 74 HG2 -0.03 -0.05 0.05 -0.04 2.03 1.96 1x65A14 PRO 74 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 1x65A14 PRO 74 HD2 -0.04 0.04 0.19 -0.04 3.68 3.83 1x65A14 PRO 74 HD3 -0.03 0.22 0.19 -0.04 3.65 3.98 1x65A14 LYS 75 H -0.01 0.12 0.16 -0.55 8.42 8.14 1x65A14 LYS 75 HA 0.00 0.01 0.41 -0.75 4.32 3.99 1x65A14 LYS 75 HB2 0.00 0.01 0.18 -0.04 1.87 2.02 1x65A14 LYS 75 HB3 0.00 0.01 0.11 -0.04 1.79 1.87 1x65A14 LYS 75 HG2 0.02 0.02 -0.02 -0.04 1.46 1.44 1x65A14 LYS 75 HG3 0.02 0.02 0.06 -0.04 1.46 1.52 1x65A14 LYS 75 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1x65A14 LYS 75 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1x65A14 LYS 75 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 1x65A14 LYS 75 HE3 0.02 0.01 0.00 -0.04 2.99 2.99 1x65A14 GLY 76 H 0.00 0.18 0.15 -0.55 8.43 8.21 1x65A14 GLY 76 HA2 -0.01 0.01 0.34 -0.51 4.01 3.83 1x65A14 GLY 76 HA3 -0.01 0.20 0.86 -0.51 4.01 4.56 1x65A14 THR 77 H -0.03 0.35 -0.25 -0.55 8.28 7.81 1x65A14 THR 77 HA -0.04 0.02 0.31 -0.75 4.39 3.92 1x65A14 THR 77 HB -0.04 0.04 0.06 -0.04 4.32 4.33 1x65A14 THR 77 HG23 -0.06 -0.02 -0.12 -0.04 1.22 0.98 1x65A14 VAL 78 H -0.04 0.05 -0.27 -0.55 8.24 7.43 1x65A14 VAL 78 HA -0.08 0.23 0.90 -0.75 4.13 4.42 1x65A14 VAL 78 HB -0.05 -0.04 -0.10 -0.04 2.12 1.89 1x65A14 VAL 78 HG13 -0.16 0.01 -0.04 -0.04 0.97 0.74 1x65A14 VAL 78 HG23 -0.09 0.01 -0.18 -0.04 0.95 0.64 1x65A14 SER 79 H -0.15 0.28 0.19 -0.55 8.46 8.23 1x65A14 SER 79 HA 0.14 0.05 0.32 -0.75 4.49 4.25 1x65A14 SER 79 HB2 -0.02 0.07 -0.39 -0.04 3.95 3.56 1x65A14 SER 79 HB3 0.07 -0.11 -0.03 -0.04 3.93 3.83 1x65A14 PHE 80 H 0.38 0.20 0.03 -0.55 8.34 8.39 1x65A14 PHE 80 HA 0.17 0.20 0.92 -0.75 4.62 5.16 1x65A14 PHE 80 HB2 0.07 0.03 0.15 -0.04 3.15 3.35 1x65A14 PHE 80 HB3 0.07 0.05 0.21 -0.04 3.06 3.34 1x65A14 PHE 80 HD2 0.04 -0.01 -0.04 -0.04 7.28 7.23 1x65A14 PHE 80 HE2 0.03 0.03 -0.14 -0.04 7.38 7.26 1x65A14 PHE 80 HZ 0.04 -0.05 -0.10 -0.04 7.32 7.16 1x65A14 HIS 81 H 0.10 0.06 -0.36 -0.55 8.41 7.66 1x65A14 HIS 81 HA 0.03 -0.04 0.33 -0.75 4.63 4.20 1x65A14 HIS 81 HB2 0.07 0.23 -0.03 -0.04 3.26 3.50 1x65A14 HIS 81 HB3 0.04 0.05 0.06 -0.04 3.20 3.30 1x65A14 HIS 81 HD2 -0.00 -0.09 -0.19 -0.04 6.97 6.65 1x65A14 HIS 81 HE1 -0.00 -0.01 -0.01 -0.04 7.75 7.68 1x65A14 SER 82 H 0.05 0.05 0.09 -0.55 8.46 8.11 1x65A14 SER 82 HA 0.11 0.16 0.66 -0.75 4.49 4.67 1x65A14 SER 82 HB2 -0.18 -0.00 0.13 -0.04 3.95 3.85 1x65A14 SER 82 HB3 -0.03 -0.04 0.03 -0.04 3.93 3.85 1x65A14 HIS 83 H -0.34 0.10 0.12 -0.55 8.41 7.73 1x65A14 HIS 83 HA 0.04 0.16 0.75 -0.75 4.63 4.82 1x65A14 HIS 83 HB2 0.02 0.03 0.06 -0.04 3.26 3.34 1x65A14 HIS 83 HB3 0.03 0.01 0.04 -0.04 3.20 3.24 1x65A14 HIS 83 HD2 0.01 0.18 -0.08 -0.04 6.97 7.03 1x65A14 HIS 83 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 1x65A14 SER 84 H 0.11 0.07 0.10 -0.55 8.46 8.20 1x65A14 SER 84 HA 0.01 -0.03 0.33 -0.75 4.49 4.05 1x65A14 SER 84 HB2 0.05 -0.05 0.13 -0.04 3.95 4.04 1x65A14 SER 84 HB3 0.05 0.15 -0.11 -0.04 3.93 3.98 1x65A14 GLY 85 H -0.01 0.03 0.13 -0.55 8.43 8.03 1x65A14 GLY 85 HA2 -0.04 0.03 0.34 -0.51 4.01 3.83 1x65A14 GLY 85 HA3 -0.01 -0.02 0.39 -0.51 4.01 3.86 1x65A14 PRO 86 HA 0.02 0.03 0.46 -0.51 4.44 4.43 1x65A14 PRO 86 HB2 0.01 0.09 -0.08 -0.04 2.28 2.26 1x65A14 PRO 86 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 1x65A14 PRO 86 HG2 0.01 0.01 0.03 -0.04 2.03 2.05 1x65A14 PRO 86 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1x65A14 PRO 86 HD2 0.01 -0.01 0.13 -0.04 3.68 3.77 1x65A14 PRO 86 HD3 0.00 0.10 0.15 -0.04 3.65 3.86 1x65A14 SER 87 H 0.03 0.12 0.19 -0.55 8.46 8.25 1x65A14 SER 87 HA 0.03 0.16 0.82 -0.75 4.49 4.75 1x65A14 SER 87 HB2 0.04 0.06 0.06 -0.04 3.95 4.07 1x65A14 SER 87 HB3 0.02 -0.04 0.01 -0.04 3.93 3.88 1x65A14 SER 88 H 0.02 0.09 0.08 -0.55 8.46 8.10 1x65A14 SER 88 HA 0.01 -0.06 0.39 -0.75 4.49 4.07 1x65A14 SER 88 HB2 0.01 0.09 -0.33 -0.04 3.95 3.68 1x65A14 SER 88 HB3 0.01 0.02 0.11 -0.04 3.93 4.03 1x65A14 GLY 89 H 0.01 0.06 -0.02 -0.55 8.43 7.94 1x65A14 GLY 89 HA2 0.01 0.30 0.68 -0.51 4.01 4.48 1x65A14 GLY 89 HA3 0.01 0.06 0.06 -0.51 4.01 3.62