============================================================================= 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 -12.226 -27.027 -16.054 -99.200 -91.000 PHE 22 1.000 -10.271 -23.701 -20.955 -99.200 -91.000 PHE 33 1.000 -7.029 -25.027 -15.770 -99.200 -91.000 PHE 34 1.000 -11.370 -19.163 -14.732 -99.200 -91.000 HIS 35 0.900 -7.002 -24.397 -10.448 -99.200 -91.000 PHE 36 1.000 -14.906 -21.210 -10.425 -99.200 -91.000 HIS 46 0.900 -23.364 -16.060 -14.192 -99.200 -91.000 PHE 53 1.000 -6.691 -12.450 -17.567 -99.200 -91.000 HIS 66 0.900 -0.508 -18.207 -11.777 -99.200 -91.000 PHE 80 1.000 -13.633 -9.459 -27.810 -99.200 -91.000 HIS 81 0.900 -15.875 -4.180 -33.419 -99.200 -91.000 HIS 83 0.900 -17.641 -13.778 -37.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x65A1 GLY 1 HA2 0.00 -0.00 0.10 -0.51 4.01 3.59 1x65A1 GLY 1 HA3 0.00 -0.01 0.18 -0.51 4.01 3.67 1x65A1 SER 2 H 0.00 0.12 0.10 -0.55 8.46 8.14 1x65A1 SER 2 HA 0.00 0.19 0.86 -0.75 4.49 4.78 1x65A1 SER 2 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 1x65A1 SER 2 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.86 1x65A1 SER 3 H 0.01 0.06 0.15 -0.55 8.46 8.13 1x65A1 SER 3 HA 0.01 0.22 0.91 -0.75 4.49 4.87 1x65A1 SER 3 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 1x65A1 SER 3 HB3 0.01 0.07 -0.05 -0.04 3.93 3.92 1x65A1 GLY 4 H 0.01 0.15 0.11 -0.55 8.43 8.15 1x65A1 GLY 4 HA2 0.00 0.13 0.69 -0.51 4.01 4.32 1x65A1 GLY 4 HA3 0.00 0.03 0.28 -0.51 4.01 3.81 1x65A1 SER 5 H 0.00 0.23 0.13 -0.55 8.46 8.27 1x65A1 SER 5 HA 0.01 0.18 0.95 -0.75 4.49 4.88 1x65A1 SER 5 HB2 0.01 -0.01 -0.08 -0.04 3.95 3.83 1x65A1 SER 5 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1x65A1 SER 6 H 0.01 0.25 0.14 -0.55 8.46 8.31 1x65A1 SER 6 HA -0.00 0.16 0.90 -0.75 4.49 4.80 1x65A1 SER 6 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 1x65A1 SER 6 HB3 0.00 0.02 -0.11 -0.04 3.93 3.80 1x65A1 GLY 7 H -0.01 0.08 0.12 -0.55 8.43 8.08 1x65A1 GLY 7 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.87 1x65A1 GLY 7 HA3 0.01 0.18 0.75 -0.51 4.01 4.44 1x65A1 ARG 8 H -0.02 0.06 0.17 -0.55 8.46 8.11 1x65A1 ARG 8 HA 0.01 0.40 1.05 -0.75 4.34 5.04 1x65A1 ARG 8 HB2 -0.10 0.02 -0.14 -0.04 1.90 1.63 1x65A1 ARG 8 HB3 -0.03 -0.02 -0.19 -0.04 1.80 1.52 1x65A1 ARG 8 HG2 -0.06 -0.08 0.15 -0.04 1.67 1.64 1x65A1 ARG 8 HG3 -0.11 -0.00 -0.13 -0.04 1.67 1.39 1x65A1 ARG 8 HD2 -0.06 0.03 -0.09 -0.04 3.22 3.06 1x65A1 ARG 8 HD3 -0.04 -0.03 -0.03 -0.04 3.22 3.09 1x65A1 GLU 9 H -0.02 0.50 0.29 -0.55 8.60 8.81 1x65A1 GLU 9 HA -0.10 0.14 0.98 -0.75 4.29 4.56 1x65A1 GLU 9 HB2 0.24 0.01 0.04 -0.04 2.09 2.35 1x65A1 GLU 9 HB3 0.04 -0.05 0.09 -0.04 1.99 2.02 1x65A1 GLU 9 HG2 0.02 0.03 -0.16 -0.04 2.34 2.18 1x65A1 GLU 9 HG3 0.08 0.12 -0.12 -0.04 2.34 2.38 1x65A1 MET 10 H -0.17 0.12 0.24 -0.55 8.47 8.11 1x65A1 MET 10 HA -0.56 0.44 1.13 -0.75 4.52 4.77 1x65A1 MET 10 HB2 -0.19 -0.06 0.08 -0.04 2.15 1.94 1x65A1 MET 10 HB3 -0.22 -0.01 0.12 -0.04 2.03 1.87 1x65A1 MET 10 HG2 -0.17 -0.01 -0.09 -0.04 2.63 2.31 1x65A1 MET 10 HG3 -0.28 0.03 -0.29 -0.04 2.56 1.98 1x65A1 MET 10 HE3 -0.09 0.01 -0.07 -0.04 2.10 1.90 1x65A1 GLY 11 H -0.19 0.33 0.30 -0.55 8.43 8.33 1x65A1 GLY 11 HA2 -0.16 0.09 0.53 -0.51 4.01 3.96 1x65A1 GLY 11 HA3 0.06 0.05 -0.01 -0.51 4.01 3.60 1x65A1 VAL 12 H -0.02 0.59 0.12 -0.55 8.24 8.39 1x65A1 VAL 12 HA 0.03 0.18 0.64 -0.75 4.13 4.22 1x65A1 VAL 12 HB 0.12 -0.01 -0.06 -0.04 2.12 2.12 1x65A1 VAL 12 HG13 0.15 -0.00 -0.19 -0.04 0.97 0.88 1x65A1 VAL 12 HG23 0.21 0.02 0.00 -0.04 0.95 1.14 1x65A1 ILE 13 H 0.06 0.11 0.22 -0.55 8.25 8.10 1x65A1 ILE 13 HA 0.15 0.27 0.77 -0.75 4.18 4.61 1x65A1 ILE 13 HB 0.09 -0.10 0.27 -0.04 1.89 2.10 1x65A1 ILE 13 HG12 0.01 0.21 0.19 -0.04 1.49 1.85 1x65A1 ILE 13 HG13 -0.00 -0.03 0.06 -0.04 1.21 1.20 1x65A1 ILE 13 HG23 0.16 -0.04 -0.12 -0.04 0.93 0.89 1x65A1 ILE 13 HD13 -0.07 0.02 -0.05 -0.04 0.88 0.74 1x65A1 ALA 14 H 0.21 0.40 0.25 -0.55 8.40 8.71 1x65A1 ALA 14 HA 0.12 0.21 0.78 -0.75 4.34 4.69 1x65A1 ALA 14 HB3 0.14 -0.00 0.01 -0.04 1.41 1.52 1x65A1 ALA 15 H 0.21 0.19 0.18 -0.55 8.40 8.43 1x65A1 ALA 15 HA 0.10 0.16 0.52 -0.75 4.34 4.37 1x65A1 ALA 15 HB3 0.20 0.01 -0.10 -0.04 1.41 1.48 1x65A1 MET 16 H 0.01 0.19 0.05 -0.55 8.47 8.18 1x65A1 MET 16 HA 0.02 0.19 0.95 -0.75 4.52 4.93 1x65A1 MET 16 HB2 0.11 -0.04 -0.00 -0.04 2.15 2.18 1x65A1 MET 16 HB3 0.21 0.07 0.15 -0.04 2.03 2.42 1x65A1 MET 16 HG2 0.16 -0.01 -0.49 -0.04 2.63 2.25 1x65A1 MET 16 HG3 0.17 -0.05 -0.27 -0.04 2.56 2.37 1x65A1 MET 16 HE3 0.26 0.02 -0.22 -0.04 2.10 2.12 1x65A1 ARG 17 H -0.34 -0.06 -0.08 -0.55 8.46 7.43 1x65A1 ARG 17 HA -0.24 -0.00 0.33 -0.75 4.34 3.67 1x65A1 ARG 17 HB2 -2.23 -0.03 -0.19 -0.04 1.90 -0.59 1x65A1 ARG 17 HB3 -0.82 0.06 -0.08 -0.04 1.80 0.92 1x65A1 ARG 17 HG2 -0.29 -0.08 -0.03 -0.04 1.67 1.23 1x65A1 ARG 17 HG3 -0.17 0.05 -0.05 -0.04 1.67 1.47 1x65A1 ARG 17 HD2 -0.01 0.05 0.00 -0.04 3.22 3.22 1x65A1 ARG 17 HD3 -0.14 0.01 0.05 -0.04 3.22 3.10 1x65A1 ASP 18 H -0.18 0.09 0.15 -0.55 8.40 7.91 1x65A1 ASP 18 HA -0.17 0.11 0.50 -0.75 4.63 4.31 1x65A1 ASP 18 HB2 -0.09 0.04 0.12 -0.04 2.71 2.74 1x65A1 ASP 18 HB3 -0.08 0.02 0.17 -0.04 2.70 2.76 1x65A1 GLY 19 H -0.15 0.37 0.36 -0.55 8.43 8.47 1x65A1 GLY 19 HA2 0.02 -0.03 0.38 -0.51 4.01 3.87 1x65A1 GLY 19 HA3 0.12 0.19 0.85 -0.51 4.01 4.66 1x65A1 PHE 20 H -0.25 0.45 -0.21 -0.55 8.34 7.77 1x65A1 PHE 20 HA -0.41 0.10 0.60 -0.75 4.62 4.15 1x65A1 PHE 20 HB2 -1.12 -0.01 0.24 -0.04 3.15 2.21 1x65A1 PHE 20 HB3 -0.28 0.06 -0.18 -0.04 3.06 2.61 1x65A1 PHE 20 HD2 -0.40 0.06 -0.16 -0.04 7.28 6.74 1x65A1 PHE 20 HE2 -0.12 0.01 -0.12 -0.04 7.38 7.10 1x65A1 PHE 20 HZ 0.01 0.01 -0.08 -0.04 7.32 7.22 1x65A1 GLY 21 H -0.94 0.26 0.18 -0.55 8.43 7.38 1x65A1 GLY 21 HA2 -0.40 -0.15 0.14 -0.51 4.01 3.09 1x65A1 GLY 21 HA3 -0.41 0.17 0.44 -0.51 4.01 3.70 1x65A1 PHE 22 H 0.24 0.61 0.34 -0.55 8.34 8.98 1x65A1 PHE 22 HA 0.11 0.12 0.51 -0.75 4.62 4.60 1x65A1 PHE 22 HB2 0.11 -0.05 -0.08 -0.04 3.15 3.08 1x65A1 PHE 22 HB3 0.10 -0.02 -0.06 -0.04 3.06 3.05 1x65A1 PHE 22 HD2 0.11 -0.10 -0.13 -0.04 7.28 7.12 1x65A1 PHE 22 HE2 0.19 -0.01 -0.04 -0.04 7.38 7.48 1x65A1 PHE 22 HZ 0.11 0.03 -0.02 -0.04 7.32 7.39 1x65A1 ILE 23 H 0.34 -0.09 0.05 -0.55 8.25 8.00 1x65A1 ILE 23 HA 0.18 0.24 0.78 -0.75 4.18 4.63 1x65A1 ILE 23 HB 0.09 -0.01 0.08 -0.04 1.89 2.01 1x65A1 ILE 23 HG12 -0.00 0.08 -0.22 -0.04 1.49 1.31 1x65A1 ILE 23 HG13 0.23 -0.17 -0.70 -0.04 1.21 0.52 1x65A1 ILE 23 HG23 0.29 0.04 -0.41 -0.04 0.93 0.80 1x65A1 ILE 23 HD13 -0.25 0.02 -0.14 -0.04 0.88 0.47 1x65A1 LYS 24 H 0.13 0.50 0.13 -0.55 8.42 8.63 1x65A1 LYS 24 HA 0.07 0.04 0.37 -0.75 4.32 4.05 1x65A1 LYS 24 HB2 0.09 -0.10 0.01 -0.04 1.87 1.84 1x65A1 LYS 24 HB3 0.12 0.01 0.13 -0.04 1.79 2.01 1x65A1 LYS 24 HG2 0.13 0.19 -0.21 -0.04 1.46 1.53 1x65A1 LYS 24 HG3 0.07 -0.03 -0.11 -0.04 1.46 1.36 1x65A1 LYS 24 HD2 0.08 -0.01 -0.08 -0.04 1.69 1.64 1x65A1 LYS 24 HD3 0.10 -0.06 -0.05 -0.04 1.68 1.63 1x65A1 LYS 24 HE2 0.23 -0.04 -0.06 -0.04 2.99 3.08 1x65A1 LYS 24 HE3 0.19 0.11 -0.06 -0.04 2.99 3.19 1x65A1 CYS 25 H 0.06 0.27 0.24 -0.55 8.50 8.53 1x65A1 CYS 25 HA 0.01 0.09 0.51 -0.75 4.58 4.44 1x65A1 CYS 25 HB2 0.07 0.13 0.18 -0.04 2.97 3.31 1x65A1 CYS 25 HB3 0.04 -0.17 0.13 -0.04 2.97 2.93 1x65A1 VAL 26 H -0.14 0.26 0.31 -0.55 8.24 8.13 1x65A1 VAL 26 HA -0.20 0.17 0.54 -0.75 4.13 3.88 1x65A1 VAL 26 HB -0.19 0.04 0.03 -0.04 2.12 1.95 1x65A1 VAL 26 HG13 -1.15 -0.00 -0.06 -0.04 0.97 -0.29 1x65A1 VAL 26 HG23 -0.15 -0.03 0.12 -0.04 0.95 0.85 1x65A1 ASP 27 H -0.02 -0.06 0.03 -0.55 8.40 7.80 1x65A1 ASP 27 HA 0.04 0.21 0.76 -0.75 4.63 4.89 1x65A1 ASP 27 HB2 0.00 0.00 0.06 -0.04 2.71 2.74 1x65A1 ASP 27 HB3 0.01 -0.06 0.09 -0.04 2.70 2.71 1x65A1 ARG 28 H 0.03 -0.10 -0.02 -0.55 8.46 7.81 1x65A1 ARG 28 HA 0.03 0.17 0.70 -0.75 4.34 4.49 1x65A1 ARG 28 HB2 0.04 -0.05 0.12 -0.04 1.90 1.97 1x65A1 ARG 28 HB3 0.03 -0.03 0.00 -0.04 1.80 1.76 1x65A1 ARG 28 HG2 0.03 0.02 -0.07 -0.04 1.67 1.61 1x65A1 ARG 28 HG3 0.03 0.03 -0.01 -0.04 1.67 1.68 1x65A1 ARG 28 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1x65A1 ARG 28 HD3 0.02 0.02 0.04 -0.04 3.22 3.27 1x65A1 ASP 29 H 0.03 0.15 0.07 -0.55 8.40 8.10 1x65A1 ASP 29 HA 0.05 0.26 0.72 -0.75 4.63 4.90 1x65A1 ASP 29 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 1x65A1 ASP 29 HB3 0.03 -0.01 0.19 -0.04 2.70 2.86 1x65A1 VAL 30 H 0.02 0.21 -0.50 -0.55 8.24 7.43 1x65A1 VAL 30 HA -0.03 0.14 0.79 -0.75 4.13 4.27 1x65A1 VAL 30 HB -0.02 0.04 0.06 -0.04 2.12 2.17 1x65A1 VAL 30 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.73 1x65A1 VAL 30 HG23 0.02 -0.02 -0.10 -0.04 0.95 0.81 1x65A1 ARG 31 H -0.11 0.12 0.10 -0.55 8.46 8.02 1x65A1 ARG 31 HA 0.05 0.20 0.29 -0.75 4.34 4.12 1x65A1 ARG 31 HB2 -0.53 0.05 0.01 -0.04 1.90 1.40 1x65A1 ARG 31 HB3 0.11 -0.23 0.02 -0.04 1.80 1.66 1x65A1 ARG 31 HG2 -0.07 -0.06 -0.13 -0.04 1.67 1.37 1x65A1 ARG 31 HG3 -0.14 0.02 -0.10 -0.04 1.67 1.41 1x65A1 ARG 31 HD2 -0.49 0.04 -0.00 -0.04 3.22 2.73 1x65A1 ARG 31 HD3 -1.74 -0.01 -0.05 -0.04 3.22 1.38 1x65A1 MET 32 H 0.20 -0.17 0.10 -0.55 8.47 8.05 1x65A1 MET 32 HA 0.10 0.24 0.94 -0.75 4.52 5.05 1x65A1 MET 32 HB2 -0.05 0.09 -0.06 -0.04 2.15 2.09 1x65A1 MET 32 HB3 -0.12 -0.06 0.15 -0.04 2.03 1.96 1x65A1 MET 32 HG2 -0.50 -0.03 -0.11 -0.04 2.63 1.94 1x65A1 MET 32 HG3 -0.14 -0.00 -0.19 -0.04 2.56 2.19 1x65A1 MET 32 HE3 -0.04 -0.03 -0.17 -0.04 2.10 1.82 1x65A1 PHE 33 H 0.35 0.20 -0.02 -0.55 8.34 8.32 1x65A1 PHE 33 HA -0.10 0.07 0.41 -0.75 4.62 4.26 1x65A1 PHE 33 HB2 0.11 0.00 0.13 -0.04 3.15 3.35 1x65A1 PHE 33 HB3 -0.04 0.02 0.12 -0.04 3.06 3.12 1x65A1 PHE 33 HD2 -0.34 -0.02 -0.10 -0.04 7.28 6.78 1x65A1 PHE 33 HE2 -0.96 -0.03 -0.08 -0.04 7.38 6.28 1x65A1 PHE 33 HZ -0.45 0.01 -0.06 -0.04 7.32 6.78 1x65A1 PHE 34 H -0.97 0.14 0.21 -0.55 8.34 7.17 1x65A1 PHE 34 HA -0.24 0.14 0.96 -0.75 4.62 4.73 1x65A1 PHE 34 HB2 -0.22 -0.00 0.13 -0.04 3.15 3.01 1x65A1 PHE 34 HB3 -0.24 0.15 -0.06 -0.04 3.06 2.87 1x65A1 PHE 34 HD2 -0.26 0.11 -0.36 -0.04 7.28 6.74 1x65A1 PHE 34 HE2 -0.57 -0.01 -0.22 -0.04 7.38 6.54 1x65A1 PHE 34 HZ -0.30 0.07 -0.13 -0.04 7.32 6.92 1x65A1 HIS 35 H 0.11 0.16 0.23 -0.55 8.41 8.36 1x65A1 HIS 35 HA -0.16 0.33 1.01 -0.75 4.63 5.06 1x65A1 HIS 35 HB2 0.06 -0.01 0.12 -0.04 3.26 3.40 1x65A1 HIS 35 HB3 0.08 -0.02 0.02 -0.04 3.20 3.23 1x65A1 HIS 35 HD2 0.15 -0.01 -0.05 -0.04 6.97 7.02 1x65A1 HIS 35 HE1 0.17 0.03 -0.02 -0.04 7.75 7.88 1x65A1 PHE 36 H 0.37 0.38 0.15 -0.55 8.34 8.69 1x65A1 PHE 36 HA 0.16 0.08 0.53 -0.75 4.62 4.64 1x65A1 PHE 36 HB2 0.07 0.11 0.17 -0.04 3.15 3.45 1x65A1 PHE 36 HB3 0.05 0.03 0.24 -0.04 3.06 3.33 1x65A1 PHE 36 HD2 0.02 0.10 -0.28 -0.04 7.28 7.09 1x65A1 PHE 36 HE2 -0.04 0.18 -0.07 -0.04 7.38 7.40 1x65A1 PHE 36 HZ 0.04 0.06 -0.05 -0.04 7.32 7.33 1x65A1 SER 37 H 0.15 0.23 -0.71 -0.55 8.46 7.58 1x65A1 SER 37 HA 0.09 0.29 0.91 -0.75 4.49 5.03 1x65A1 SER 37 HB2 0.08 -0.07 -0.05 -0.04 3.95 3.88 1x65A1 SER 37 HB3 0.05 0.03 -0.03 -0.04 3.93 3.94 1x65A1 GLU 38 H 0.07 0.18 0.20 -0.55 8.60 8.50 1x65A1 GLU 38 HA 0.01 0.20 0.75 -0.75 4.29 4.49 1x65A1 GLU 38 HB2 -0.03 0.14 0.13 -0.04 2.09 2.29 1x65A1 GLU 38 HB3 -0.04 -0.17 0.11 -0.04 1.99 1.86 1x65A1 GLU 38 HG2 0.04 -0.07 0.13 -0.04 2.34 2.40 1x65A1 GLU 38 HG3 -0.08 0.36 0.25 -0.04 2.34 2.83 1x65A1 ILE 39 H 0.01 0.09 -0.16 -0.55 8.25 7.64 1x65A1 ILE 39 HA -0.06 0.27 0.52 -0.75 4.18 4.15 1x65A1 ILE 39 HB 0.05 0.03 -0.06 -0.04 1.89 1.87 1x65A1 ILE 39 HG12 -0.25 0.04 -0.01 -0.04 1.49 1.23 1x65A1 ILE 39 HG13 -0.14 -0.08 0.06 -0.04 1.21 1.01 1x65A1 ILE 39 HG23 -0.02 -0.01 0.13 -0.04 0.93 0.99 1x65A1 ILE 39 HD13 -0.33 0.00 -0.05 -0.04 0.88 0.47 1x65A1 LEU 40 H 0.02 0.08 -0.95 -0.55 8.37 6.96 1x65A1 LEU 40 HA 0.02 0.04 0.25 -0.75 4.35 3.91 1x65A1 LEU 40 HB2 0.01 0.02 0.03 -0.04 1.64 1.66 1x65A1 LEU 40 HB3 0.02 0.04 0.07 -0.04 1.64 1.73 1x65A1 LEU 40 HG 0.01 -0.08 0.03 -0.04 1.64 1.55 1x65A1 LEU 40 HD13 0.00 0.01 -0.24 -0.04 0.93 0.65 1x65A1 LEU 40 HD23 0.01 -0.02 0.06 -0.04 0.89 0.91 1x65A1 ASP 41 H -0.01 0.13 -0.76 -0.55 8.40 7.21 1x65A1 ASP 41 HA -0.01 -0.02 0.27 -0.75 4.63 4.12 1x65A1 ASP 41 HB2 -0.02 -0.04 -0.15 -0.04 2.71 2.46 1x65A1 ASP 41 HB3 -0.03 0.08 0.09 -0.04 2.70 2.80 1x65A1 GLY 42 H -0.01 0.37 -0.36 -0.55 8.43 7.88 1x65A1 GLY 42 HA2 -0.00 -0.06 0.29 -0.51 4.01 3.72 1x65A1 GLY 42 HA3 -0.01 0.20 0.95 -0.51 4.01 4.64 1x65A1 ASN 43 H -0.01 0.16 0.03 -0.55 8.53 8.17 1x65A1 ASN 43 HA -0.02 0.01 0.37 -0.75 4.76 4.37 1x65A1 ASN 43 HB2 -0.03 -0.10 -0.33 -0.04 2.88 2.37 1x65A1 ASN 43 HB3 -0.04 -0.05 -0.08 -0.04 2.79 2.58 1x65A1 ASN 43 HD21 -0.03 -0.24 -0.01 -0.04 7.03 6.71 1x65A1 ASN 43 HD22 -0.02 -0.02 0.05 -0.04 7.74 7.71 1x65A1 GLN 44 H -0.04 0.17 0.06 -0.55 8.47 8.12 1x65A1 GLN 44 HA -0.02 0.05 0.58 -0.75 4.36 4.21 1x65A1 GLN 44 HB2 -0.06 -0.05 0.16 -0.04 2.15 2.17 1x65A1 GLN 44 HB3 -0.16 0.05 0.23 -0.04 2.02 2.10 1x65A1 GLN 44 HG2 -0.08 0.07 0.03 -0.04 2.40 2.38 1x65A1 GLN 44 HG3 -0.03 -0.04 0.03 -0.04 2.39 2.31 1x65A1 GLN 44 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.89 1x65A1 GLN 44 HE22 -0.03 -0.01 0.01 -0.04 7.69 7.62 1x65A1 LEU 45 H -0.04 0.28 0.21 -0.55 8.37 8.28 1x65A1 LEU 45 HA -0.03 0.04 0.21 -0.75 4.35 3.81 1x65A1 LEU 45 HB2 -0.04 -0.03 -0.02 -0.04 1.64 1.51 1x65A1 LEU 45 HB3 -0.05 -0.03 0.07 -0.04 1.64 1.59 1x65A1 LEU 45 HG -0.11 0.12 0.09 -0.04 1.64 1.70 1x65A1 LEU 45 HD13 -0.36 -0.02 -0.07 -0.04 0.93 0.43 1x65A1 LEU 45 HD23 -0.09 0.00 -0.11 -0.04 0.89 0.66 1x65A1 HIS 46 H 0.08 0.19 0.14 -0.55 8.41 8.27 1x65A1 HIS 46 HA 0.05 0.08 0.43 -0.75 4.63 4.44 1x65A1 HIS 46 HB2 0.02 0.03 -0.29 -0.04 3.26 2.98 1x65A1 HIS 46 HB3 0.03 0.07 -0.11 -0.04 3.20 3.14 1x65A1 HIS 46 HD2 0.05 -0.10 0.11 -0.04 6.97 6.98 1x65A1 HIS 46 HE1 0.02 -0.04 0.01 -0.04 7.75 7.69 1x65A1 ILE 47 H 0.10 0.14 0.05 -0.55 8.25 7.99 1x65A1 ILE 47 HA 0.09 -0.03 0.29 -0.75 4.18 3.78 1x65A1 ILE 47 HB -0.01 0.02 0.12 -0.04 1.89 1.98 1x65A1 ILE 47 HG12 0.04 -0.03 0.06 -0.04 1.49 1.51 1x65A1 ILE 47 HG13 0.01 0.04 0.01 -0.04 1.21 1.23 1x65A1 ILE 47 HG23 0.04 0.03 -0.09 -0.04 0.93 0.87 1x65A1 ILE 47 HD13 0.07 0.00 -0.15 -0.04 0.88 0.77 1x65A1 ALA 48 H 0.08 0.26 0.33 -0.55 8.40 8.53 1x65A1 ALA 48 HA 0.08 -0.04 0.36 -0.75 4.34 3.99 1x65A1 ALA 48 HB3 0.05 0.02 0.09 -0.04 1.41 1.53 1x65A1 ASP 49 H 0.06 -0.04 0.24 -0.55 8.40 8.11 1x65A1 ASP 49 HA 0.03 0.20 0.96 -0.75 4.63 5.07 1x65A1 ASP 49 HB2 0.03 -0.09 0.22 -0.04 2.71 2.83 1x65A1 ASP 49 HB3 0.01 0.08 -0.01 -0.04 2.70 2.74 1x65A1 GLU 50 H 0.00 0.19 0.10 -0.55 8.60 8.34 1x65A1 GLU 50 HA -0.05 0.17 0.46 -0.75 4.29 4.13 1x65A1 GLU 50 HB2 -0.04 0.15 0.09 -0.04 2.09 2.25 1x65A1 GLU 50 HB3 -0.08 -0.02 0.01 -0.04 1.99 1.86 1x65A1 GLU 50 HG2 -0.05 -0.05 -0.10 -0.04 2.34 2.10 1x65A1 GLU 50 HG3 0.00 -0.04 -0.08 -0.04 2.34 2.19 1x65A1 VAL 51 H -0.12 0.24 0.38 -0.55 8.24 8.19 1x65A1 VAL 51 HA -0.11 0.11 0.87 -0.75 4.13 4.25 1x65A1 VAL 51 HB -0.07 -0.03 -0.11 -0.04 2.12 1.87 1x65A1 VAL 51 HG13 -0.10 0.03 -0.34 -0.04 0.97 0.53 1x65A1 VAL 51 HG23 0.07 -0.03 -0.07 -0.04 0.95 0.88 1x65A1 GLU 52 H -0.15 0.58 0.27 -0.55 8.60 8.74 1x65A1 GLU 52 HA -0.55 0.24 1.01 -0.75 4.29 4.23 1x65A1 GLU 52 HB2 -0.16 -0.03 -0.05 -0.04 2.09 1.81 1x65A1 GLU 52 HB3 -0.13 0.02 0.08 -0.04 1.99 1.91 1x65A1 GLU 52 HG2 -0.15 -0.01 -0.15 -0.04 2.34 1.99 1x65A1 GLU 52 HG3 -0.24 0.02 -0.11 -0.04 2.34 1.97 1x65A1 PHE 53 H -0.75 0.46 0.23 -0.55 8.34 7.73 1x65A1 PHE 53 HA -0.06 0.33 0.82 -0.75 4.62 4.96 1x65A1 PHE 53 HB2 -0.06 -0.20 -0.01 -0.04 3.15 2.84 1x65A1 PHE 53 HB3 -0.09 0.08 -0.15 -0.04 3.06 2.86 1x65A1 PHE 53 HD2 -0.08 -0.02 -0.23 -0.04 7.28 6.91 1x65A1 PHE 53 HE2 -0.05 -0.06 -0.17 -0.04 7.38 7.06 1x65A1 PHE 53 HZ -0.03 -0.04 -0.30 -0.04 7.32 6.91 1x65A1 THR 54 H 0.09 0.23 0.17 -0.55 8.28 8.23 1x65A1 THR 54 HA 0.06 0.13 0.51 -0.75 4.39 4.33 1x65A1 THR 54 HB 0.04 -0.14 0.10 -0.04 4.32 4.28 1x65A1 THR 54 HG23 0.04 0.04 -0.10 -0.04 1.22 1.16 1x65A1 VAL 55 H 0.07 -0.18 0.08 -0.55 8.24 7.67 1x65A1 VAL 55 HA 0.04 0.22 0.45 -0.75 4.13 4.08 1x65A1 VAL 55 HB 0.13 0.30 -0.12 -0.04 2.12 2.39 1x65A1 VAL 55 HG13 0.05 -0.02 -0.24 -0.04 0.97 0.72 1x65A1 VAL 55 HG23 0.04 -0.06 -0.28 -0.04 0.95 0.61 1x65A1 VAL 56 H 0.14 0.20 0.21 -0.55 8.24 8.24 1x65A1 VAL 56 HA 0.06 0.24 0.58 -0.75 4.13 4.25 1x65A1 VAL 56 HB 0.06 -0.04 0.05 -0.04 2.12 2.15 1x65A1 VAL 56 HG13 0.06 0.03 -0.12 -0.04 0.97 0.90 1x65A1 VAL 56 HG23 0.16 -0.03 -0.03 -0.04 0.95 1.01 1x65A1 PRO 57 HA 0.02 0.13 0.23 -0.51 4.44 4.30 1x65A1 PRO 57 HB2 0.01 0.09 -0.03 -0.04 2.28 2.31 1x65A1 PRO 57 HB3 0.02 -0.04 0.01 -0.04 2.02 1.97 1x65A1 PRO 57 HG2 0.02 0.12 -0.02 -0.04 2.03 2.10 1x65A1 PRO 57 HG3 0.02 0.03 0.03 -0.04 2.03 2.06 1x65A1 PRO 57 HD2 0.04 0.10 0.20 -0.04 3.68 3.98 1x65A1 PRO 57 HD3 0.04 0.15 0.12 -0.04 3.65 3.91 1x65A1 ASP 58 H 0.03 -0.12 -0.84 -0.55 8.40 6.92 1x65A1 ASP 58 HA -0.00 -0.05 0.27 -0.75 4.63 4.10 1x65A1 ASP 58 HB2 -0.04 0.20 0.15 -0.04 2.71 2.98 1x65A1 ASP 58 HB3 -0.06 -0.28 0.14 -0.04 2.70 2.46 1x65A1 MET 59 H -0.01 -0.02 0.16 -0.55 8.47 8.05 1x65A1 MET 59 HA 0.00 0.32 0.92 -0.75 4.52 5.01 1x65A1 MET 59 HB2 0.00 -0.09 0.14 -0.04 2.15 2.16 1x65A1 MET 59 HB3 0.00 0.07 -0.01 -0.04 2.03 2.05 1x65A1 MET 59 HG2 0.01 0.12 -0.15 -0.04 2.63 2.57 1x65A1 MET 59 HG3 0.01 -0.04 -0.09 -0.04 2.56 2.41 1x65A1 MET 59 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1x65A1 LEU 60 H -0.01 -0.01 0.19 -0.55 8.37 7.99 1x65A1 LEU 60 HA -0.01 0.17 0.48 -0.75 4.35 4.23 1x65A1 LEU 60 HB2 -0.01 -0.08 0.22 -0.04 1.64 1.72 1x65A1 LEU 60 HB3 -0.01 0.08 0.02 -0.04 1.64 1.68 1x65A1 LEU 60 HG -0.00 0.01 0.05 -0.04 1.64 1.66 1x65A1 LEU 60 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1x65A1 LEU 60 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 1x65A1 SER 61 H -0.03 0.01 0.02 -0.55 8.46 7.92 1x65A1 SER 61 HA -0.02 0.12 0.39 -0.75 4.49 4.22 1x65A1 SER 61 HB2 -0.05 -0.01 0.08 -0.04 3.95 3.93 1x65A1 SER 61 HB3 -0.03 0.07 0.04 -0.04 3.93 3.96 1x65A1 ALA 62 H -0.02 -0.14 -1.18 -0.55 8.40 6.52 1x65A1 ALA 62 HA -0.01 0.12 0.08 -0.75 4.34 3.78 1x65A1 ALA 62 HB3 -0.01 0.00 -0.04 -0.04 1.41 1.33 1x65A1 GLN 63 H -0.02 0.04 -0.63 -0.55 8.47 7.31 1x65A1 GLN 63 HA -0.01 -0.01 0.43 -0.75 4.36 4.02 1x65A1 GLN 63 HB2 -0.02 0.27 -0.31 -0.04 2.15 2.05 1x65A1 GLN 63 HB3 -0.02 -0.12 -0.05 -0.04 2.02 1.79 1x65A1 GLN 63 HG2 -0.01 -0.20 0.15 -0.04 2.40 2.30 1x65A1 GLN 63 HG3 -0.01 0.17 0.26 -0.04 2.39 2.77 1x65A1 GLN 63 HE21 -0.01 0.06 0.06 -0.04 6.97 7.05 1x65A1 GLN 63 HE22 -0.01 -0.06 0.02 -0.04 7.69 7.60 1x65A1 ARG 64 H -0.01 0.06 0.08 -0.55 8.46 8.04 1x65A1 ARG 64 HA -0.01 -0.05 0.39 -0.75 4.34 3.92 1x65A1 ARG 64 HB2 -0.03 -0.03 -0.25 -0.04 1.90 1.54 1x65A1 ARG 64 HB3 -0.04 0.12 0.03 -0.04 1.80 1.86 1x65A1 ARG 64 HG2 -0.00 0.01 -0.07 -0.04 1.67 1.57 1x65A1 ARG 64 HG3 -0.04 -0.02 0.02 -0.04 1.67 1.60 1x65A1 ARG 64 HD2 -0.08 -0.02 -0.05 -0.04 3.22 3.03 1x65A1 ARG 64 HD3 -0.05 0.01 -0.08 -0.04 3.22 3.06 1x65A1 ASN 65 H 0.02 0.13 0.10 -0.55 8.53 8.24 1x65A1 ASN 65 HA 0.06 0.43 0.93 -0.75 4.76 5.43 1x65A1 ASN 65 HB2 0.03 -0.02 -0.03 -0.04 2.88 2.83 1x65A1 ASN 65 HB3 0.05 -0.01 -0.18 -0.04 2.79 2.61 1x65A1 ASN 65 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1x65A1 ASN 65 HD22 0.02 0.02 -0.07 -0.04 7.74 7.67 1x65A1 HIS 66 H 0.30 0.31 0.20 -0.55 8.41 8.67 1x65A1 HIS 66 HA 0.01 0.30 0.95 -0.75 4.63 5.14 1x65A1 HIS 66 HB2 0.06 -0.00 0.04 -0.04 3.26 3.32 1x65A1 HIS 66 HB3 0.05 0.03 -0.10 -0.04 3.20 3.14 1x65A1 HIS 66 HD2 0.08 -0.00 -0.08 -0.04 6.97 6.92 1x65A1 HIS 66 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 1x65A1 ALA 67 H -0.08 0.27 0.12 -0.55 8.40 8.17 1x65A1 ALA 67 HA -0.17 0.02 0.70 -0.75 4.34 4.13 1x65A1 ALA 67 HB3 -0.45 0.02 0.01 -0.04 1.41 0.95 1x65A1 ILE 68 H -0.13 0.02 0.23 -0.55 8.25 7.82 1x65A1 ILE 68 HA -0.18 0.10 0.74 -0.75 4.18 4.08 1x65A1 ILE 68 HB -0.07 0.02 0.09 -0.04 1.89 1.89 1x65A1 ILE 68 HG12 -0.04 0.06 0.05 -0.04 1.49 1.51 1x65A1 ILE 68 HG13 -0.03 -0.19 0.17 -0.04 1.21 1.12 1x65A1 ILE 68 HG23 -0.39 0.02 -0.07 -0.04 0.93 0.45 1x65A1 ILE 68 HD13 0.00 0.04 -0.06 -0.04 0.88 0.83 1x65A1 ARG 69 H -0.04 0.08 0.18 -0.55 8.46 8.13 1x65A1 ARG 69 HA -0.02 0.11 0.49 -0.75 4.34 4.16 1x65A1 ARG 69 HB2 -0.01 -0.02 -0.09 -0.04 1.90 1.75 1x65A1 ARG 69 HB3 -0.01 0.08 0.10 -0.04 1.80 1.93 1x65A1 ARG 69 HG2 -0.01 -0.06 0.12 -0.04 1.67 1.68 1x65A1 ARG 69 HG3 -0.00 -0.01 -0.00 -0.04 1.67 1.62 1x65A1 ARG 69 HD2 -0.00 0.04 0.01 -0.04 3.22 3.22 1x65A1 ARG 69 HD3 -0.00 0.03 0.03 -0.04 3.22 3.23 1x65A1 ILE 70 H -0.04 0.24 -0.07 -0.55 8.25 7.84 1x65A1 ILE 70 HA 0.01 0.24 0.56 -0.75 4.18 4.24 1x65A1 ILE 70 HB -0.12 -0.12 -0.19 -0.04 1.89 1.42 1x65A1 ILE 70 HG12 -0.05 0.06 -0.23 -0.04 1.49 1.23 1x65A1 ILE 70 HG13 -0.08 -0.08 -0.27 -0.04 1.21 0.74 1x65A1 ILE 70 HG23 -0.17 -0.00 -0.27 -0.04 0.93 0.44 1x65A1 ILE 70 HD13 -0.37 -0.02 -0.07 -0.04 0.88 0.37 1x65A1 LYS 71 H -0.04 0.52 0.30 -0.55 8.42 8.64 1x65A1 LYS 71 HA -0.05 0.14 0.90 -0.75 4.32 4.56 1x65A1 LYS 71 HB2 -0.04 0.02 -0.10 -0.04 1.87 1.72 1x65A1 LYS 71 HB3 -0.06 -0.02 0.14 -0.04 1.79 1.81 1x65A1 LYS 71 HG2 -0.04 0.11 -0.17 -0.04 1.46 1.31 1x65A1 LYS 71 HG3 -0.03 0.02 -0.06 -0.04 1.46 1.35 1x65A1 LYS 71 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.52 1x65A1 LYS 71 HD3 -0.06 -0.10 -0.14 -0.04 1.68 1.34 1x65A1 LYS 71 HE2 -0.05 0.11 -0.35 -0.04 2.99 2.66 1x65A1 LYS 71 HE3 -0.03 0.04 -0.08 -0.04 2.99 2.88 1x65A1 LYS 72 H -0.05 0.18 0.01 -0.55 8.42 8.01 1x65A1 LYS 72 HA -0.07 0.09 0.59 -0.75 4.32 4.17 1x65A1 LYS 72 HB2 -0.05 -0.06 0.01 -0.04 1.87 1.73 1x65A1 LYS 72 HB3 -0.04 0.01 0.03 -0.04 1.79 1.75 1x65A1 LYS 72 HG2 -0.03 0.22 -0.12 -0.04 1.46 1.49 1x65A1 LYS 72 HG3 -0.04 -0.05 -0.07 -0.04 1.46 1.26 1x65A1 LYS 72 HD2 -0.02 -0.06 -0.25 -0.04 1.69 1.32 1x65A1 LYS 72 HD3 -0.02 -0.02 -0.14 -0.04 1.68 1.45 1x65A1 LYS 72 HE2 -0.01 0.12 -0.09 -0.04 2.99 2.97 1x65A1 LYS 72 HE3 0.01 -0.06 -0.08 -0.04 2.99 2.82 1x65A1 LEU 73 H -0.07 0.33 0.12 -0.55 8.37 8.21 1x65A1 LEU 73 HA -0.05 0.15 0.60 -0.75 4.35 4.30 1x65A1 LEU 73 HB2 -0.07 -0.10 -0.09 -0.04 1.64 1.33 1x65A1 LEU 73 HB3 -0.06 0.01 0.00 -0.04 1.64 1.55 1x65A1 LEU 73 HG -0.11 0.02 -0.15 -0.04 1.64 1.36 1x65A1 LEU 73 HD13 -0.14 -0.01 -0.21 -0.04 0.93 0.53 1x65A1 LEU 73 HD23 -0.08 0.02 -0.07 -0.04 0.89 0.72 1x65A1 PRO 74 HA -0.02 0.09 0.39 -0.51 4.44 4.40 1x65A1 PRO 74 HB2 -0.02 0.08 -0.02 -0.04 2.28 2.29 1x65A1 PRO 74 HB3 -0.02 0.06 0.09 -0.04 2.02 2.12 1x65A1 PRO 74 HG2 -0.02 -0.05 -0.04 -0.04 2.03 1.88 1x65A1 PRO 74 HG3 -0.02 0.07 0.04 -0.04 2.03 2.08 1x65A1 PRO 74 HD2 -0.04 0.03 0.18 -0.04 3.68 3.81 1x65A1 PRO 74 HD3 -0.03 0.25 0.19 -0.04 3.65 4.01 1x65A1 LYS 75 H -0.01 0.14 0.14 -0.55 8.42 8.13 1x65A1 LYS 75 HA -0.01 0.06 0.56 -0.75 4.32 4.18 1x65A1 LYS 75 HB2 -0.00 0.00 0.16 -0.04 1.87 1.99 1x65A1 LYS 75 HB3 -0.00 0.01 0.15 -0.04 1.79 1.90 1x65A1 LYS 75 HG2 -0.00 0.02 0.00 -0.04 1.46 1.45 1x65A1 LYS 75 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1x65A1 LYS 75 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1x65A1 LYS 75 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 1x65A1 LYS 75 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1x65A1 LYS 75 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1x65A1 GLY 76 H -0.01 0.21 0.14 -0.55 8.43 8.22 1x65A1 GLY 76 HA2 -0.01 0.02 0.32 -0.51 4.01 3.83 1x65A1 GLY 76 HA3 -0.01 0.17 0.75 -0.51 4.01 4.41 1x65A1 THR 77 H -0.02 0.21 -0.15 -0.55 8.28 7.76 1x65A1 THR 77 HA -0.03 0.06 0.38 -0.75 4.39 4.06 1x65A1 THR 77 HB -0.05 -0.05 0.09 -0.04 4.32 4.27 1x65A1 THR 77 HG23 -0.05 -0.00 -0.09 -0.04 1.22 1.03 1x65A1 VAL 78 H -0.04 0.07 -0.01 -0.55 8.24 7.71 1x65A1 VAL 78 HA -0.05 0.17 0.63 -0.75 4.13 4.12 1x65A1 VAL 78 HB -0.05 -0.01 -0.07 -0.04 2.12 1.96 1x65A1 VAL 78 HG13 -0.14 -0.01 -0.04 -0.04 0.97 0.74 1x65A1 VAL 78 HG23 -0.09 0.01 -0.06 -0.04 0.95 0.77 1x65A1 SER 79 H -0.02 0.15 0.05 -0.55 8.46 8.10 1x65A1 SER 79 HA 0.10 -0.02 0.35 -0.75 4.49 4.17 1x65A1 SER 79 HB2 -0.00 0.09 -0.52 -0.04 3.95 3.48 1x65A1 SER 79 HB3 -0.02 -0.04 -0.11 -0.04 3.93 3.72 1x65A1 PHE 80 H 0.24 0.25 0.11 -0.55 8.34 8.38 1x65A1 PHE 80 HA -0.12 0.07 0.52 -0.75 4.62 4.34 1x65A1 PHE 80 HB2 0.01 0.07 0.09 -0.04 3.15 3.28 1x65A1 PHE 80 HB3 -0.02 0.05 -0.26 -0.04 3.06 2.78 1x65A1 PHE 80 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.20 1x65A1 PHE 80 HE2 0.01 0.03 -0.08 -0.04 7.38 7.30 1x65A1 PHE 80 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 1x65A1 HIS 81 H 0.00 0.13 0.13 -0.55 8.41 8.14 1x65A1 HIS 81 HA -0.23 0.06 0.58 -0.75 4.63 4.28 1x65A1 HIS 81 HB2 -0.11 0.01 0.11 -0.04 3.26 3.23 1x65A1 HIS 81 HB3 -0.15 0.04 0.04 -0.04 3.20 3.09 1x65A1 HIS 81 HD2 -0.07 0.02 0.00 -0.04 6.97 6.88 1x65A1 HIS 81 HE1 -0.00 0.03 -0.01 -0.04 7.75 7.72 1x65A1 SER 82 H -0.25 0.18 0.24 -0.55 8.46 8.09 1x65A1 SER 82 HA -0.22 0.17 0.87 -0.75 4.49 4.56 1x65A1 SER 82 HB2 -0.80 0.03 -0.14 -0.04 3.95 3.00 1x65A1 SER 82 HB3 -0.21 0.03 -0.04 -0.04 3.93 3.68 1x65A1 HIS 83 H 0.03 0.12 0.13 -0.55 8.41 8.15 1x65A1 HIS 83 HA -0.03 0.13 0.69 -0.75 4.63 4.67 1x65A1 HIS 83 HB2 -0.02 -0.02 0.10 -0.04 3.26 3.29 1x65A1 HIS 83 HB3 -0.01 0.07 -0.05 -0.04 3.20 3.17 1x65A1 HIS 83 HD2 -0.01 0.00 -0.01 -0.04 6.97 6.91 1x65A1 HIS 83 HE1 -0.01 -0.00 0.03 -0.04 7.75 7.72 1x65A1 SER 84 H 0.26 0.16 0.19 -0.55 8.46 8.52 1x65A1 SER 84 HA 0.04 0.20 0.91 -0.75 4.49 4.89 1x65A1 SER 84 HB2 0.06 -0.00 0.05 -0.04 3.95 4.01 1x65A1 SER 84 HB3 0.03 -0.02 -0.00 -0.04 3.93 3.89 1x65A1 GLY 85 H 0.02 0.16 0.02 -0.55 8.43 8.08 1x65A1 GLY 85 HA2 -0.02 0.25 0.91 -0.51 4.01 4.65 1x65A1 GLY 85 HA3 -0.00 0.01 0.29 -0.51 4.01 3.81 1x65A1 PRO 86 HA 0.00 0.00 0.41 -0.51 4.44 4.35 1x65A1 PRO 86 HB2 0.00 0.02 0.06 -0.04 2.28 2.32 1x65A1 PRO 86 HB3 0.01 0.01 0.06 -0.04 2.02 2.05 1x65A1 PRO 86 HG2 -0.01 0.04 0.14 -0.04 2.03 2.16 1x65A1 PRO 86 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 1x65A1 PRO 86 HD2 -0.02 0.18 0.13 -0.04 3.68 3.93 1x65A1 PRO 86 HD3 0.01 0.06 -0.29 -0.04 3.65 3.39 1x65A1 SER 87 H 0.00 0.17 0.09 -0.55 8.46 8.18 1x65A1 SER 87 HA 0.00 -0.03 0.43 -0.75 4.49 4.14 1x65A1 SER 87 HB2 0.00 0.01 0.04 -0.04 3.95 3.96 1x65A1 SER 87 HB3 -0.00 0.20 -0.02 -0.04 3.93 4.07 1x65A1 SER 88 H 0.00 0.07 0.09 -0.55 8.46 8.08 1x65A1 SER 88 HA 0.01 -0.01 0.36 -0.75 4.49 4.10 1x65A1 SER 88 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 1x65A1 SER 88 HB3 0.00 0.03 -0.04 -0.04 3.93 3.89 1x65A1 GLY 89 H 0.01 0.06 0.12 -0.55 8.43 8.07 1x65A1 GLY 89 HA2 0.01 -0.01 0.22 -0.51 4.01 3.73 1x65A1 GLY 89 HA3 0.01 0.20 0.56 -0.51 4.01 4.27