============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 2 0.840 11.907 51.687 45.066 -99.200 -91.000 PHE 21 1.000 9.912 65.695 31.723 -99.200 -91.000 TYR 34 0.840 9.686 48.344 35.074 -99.200 -91.000 HIS 37 0.900 7.559 49.569 19.423 -99.200 -91.000 TRP 59 1.040 18.980 54.607 20.464 -99.200 -91.000 TRP6 59 1.020 16.990 55.890 20.727 -99.200 -91.000 HIS 74 0.900 9.451 45.311 31.385 -99.200 -91.000 PHE 89 1.000 4.788 47.282 31.199 -99.200 -91.000 PHE 113 1.000 -3.658 65.185 21.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dloA1 ILE 2 HA -0.21 -0.09 0.20 -0.75 4.18 3.33 3dloA1 ILE 2 HB -0.03 -0.06 0.04 -0.04 1.89 1.79 3dloA1 ILE 2 HG12 -0.00 0.02 -0.01 -0.04 1.49 1.45 3dloA1 ILE 2 HG13 -0.01 -0.01 0.06 -0.04 1.21 1.22 3dloA1 ILE 2 HG23 0.02 -0.00 -0.25 -0.04 0.93 0.66 3dloA1 ILE 2 HD13 -0.04 -0.02 0.04 -0.04 0.88 0.82 3dloA1 TYR 3 H 0.01 0.12 0.05 -0.55 8.29 7.92 3dloA1 TYR 3 HA -0.03 0.31 0.88 -0.75 4.56 4.97 3dloA1 TYR 3 HB2 -0.02 -0.07 0.06 -0.04 3.06 2.98 3dloA1 TYR 3 HB3 -0.05 0.02 0.10 -0.04 2.98 3.02 3dloA1 TYR 3 HD2 -0.01 0.11 -0.09 -0.04 7.15 7.12 3dloA1 TYR 3 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.78 3dloA1 PRO 5 HA -0.16 -0.03 0.24 -0.51 4.44 3.99 3dloA1 PRO 5 HB2 -0.58 -0.02 -0.14 -0.04 2.28 1.50 3dloA1 PRO 5 HB3 -0.79 -0.06 -0.11 -0.04 2.02 1.02 3dloA1 PRO 5 HG2 -0.38 -0.15 -0.19 -0.04 2.03 1.27 3dloA1 PRO 5 HG3 -1.04 -0.05 -0.02 -0.04 2.03 0.88 3dloA1 PRO 5 HD2 -0.18 0.10 -0.27 -0.04 3.68 3.29 3dloA1 PRO 5 HD3 -0.20 0.17 1.15 -0.04 3.65 4.73 3dloA1 ILE 6 H -0.11 0.65 0.28 -0.55 8.25 8.53 3dloA1 ILE 6 HA -0.03 0.09 0.89 -0.75 4.18 4.38 3dloA1 ILE 6 HB -0.01 0.01 0.11 -0.04 1.89 1.96 3dloA1 ILE 6 HG12 -0.05 0.02 -0.13 -0.04 1.49 1.30 3dloA1 ILE 6 HG13 -0.02 -0.01 -0.16 -0.04 1.21 0.98 3dloA1 ILE 6 HG23 0.04 -0.01 -0.20 -0.04 0.93 0.71 3dloA1 ILE 6 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.75 3dloA1 VAL 7 H 0.02 0.61 0.37 -0.55 8.24 8.69 3dloA1 VAL 7 HA 0.15 0.23 0.92 -0.75 4.13 4.68 3dloA1 VAL 7 HB 0.09 0.00 0.19 -0.04 2.12 2.37 3dloA1 VAL 7 HG13 0.24 -0.02 -0.16 -0.04 0.97 0.99 3dloA1 VAL 7 HG23 0.12 0.01 -0.10 -0.04 0.95 0.94 3dloA1 VAL 8 H 0.14 0.67 0.35 -0.55 8.24 8.85 3dloA1 VAL 8 HA 0.08 0.22 1.12 -0.75 4.13 4.80 3dloA1 VAL 8 HB 0.08 0.03 -0.20 -0.04 2.12 1.99 3dloA1 VAL 8 HG13 0.09 -0.00 -0.10 -0.04 0.97 0.91 3dloA1 VAL 8 HG23 0.08 -0.00 -0.18 -0.04 0.95 0.80 3dloA1 ALA 9 H 0.07 0.51 0.29 -0.55 8.40 8.72 3dloA1 ALA 9 HA 0.06 0.25 1.04 -0.75 4.34 4.93 3dloA1 ALA 9 HB3 0.03 -0.03 0.08 -0.04 1.41 1.46 3dloA1 VAL 10 H 0.12 0.67 0.32 -0.55 8.24 8.80 3dloA1 VAL 10 HA 0.12 0.14 1.09 -0.75 4.13 4.73 3dloA1 VAL 10 HB 0.22 -0.05 -0.07 -0.04 2.12 2.18 3dloA1 VAL 10 HG13 0.15 0.01 -0.23 -0.04 0.97 0.86 3dloA1 VAL 10 HG23 0.19 0.03 -0.17 -0.04 0.95 0.96 3dloA1 ASP 11 H 0.12 0.06 0.14 -0.55 8.40 8.17 3dloA1 ASP 11 HA 0.25 0.17 0.74 -0.75 4.63 5.03 3dloA1 ASP 11 HB2 0.07 -0.01 0.07 -0.04 2.71 2.80 3dloA1 ASP 11 HB3 0.07 -0.09 0.18 -0.04 2.70 2.82 3dloA1 LYS 12 H 0.05 0.08 0.15 -0.55 8.42 8.14 3dloA1 LYS 12 HA -0.08 0.26 0.84 -0.75 4.32 4.59 3dloA1 LYS 12 HB2 -0.12 0.07 0.08 -0.04 1.87 1.85 3dloA1 LYS 12 HB3 -0.05 0.07 -0.05 -0.04 1.79 1.72 3dloA1 LYS 12 HG2 0.01 -0.13 -0.09 -0.04 1.46 1.22 3dloA1 LYS 12 HG3 -0.03 -0.02 -0.17 -0.04 1.46 1.20 3dloA1 LYS 12 HD2 -0.04 0.04 -0.03 -0.04 1.69 1.62 3dloA1 LYS 12 HD3 -0.04 0.04 -0.03 -0.04 1.68 1.61 3dloA1 LYS 12 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 3dloA1 LYS 12 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 3dloA1 LYS 13 H -0.32 0.17 0.12 -0.55 8.42 7.84 3dloA1 LYS 13 HA -1.23 0.12 0.73 -0.75 4.32 3.19 3dloA1 LYS 13 HB2 -0.58 -0.01 0.18 -0.04 1.87 1.42 3dloA1 LYS 13 HB3 -1.31 0.05 0.03 -0.04 1.79 0.51 3dloA1 LYS 13 HG2 -1.33 0.06 0.01 -0.04 1.46 0.15 3dloA1 LYS 13 HG3 -0.53 -0.03 0.04 -0.04 1.46 0.91 3dloA1 LYS 13 HD2 -1.45 0.01 -0.01 -0.04 1.69 0.20 3dloA1 LYS 13 HD3 -0.96 0.05 -0.02 -0.04 1.68 0.71 3dloA1 LYS 13 HE2 -0.36 -0.04 0.01 -0.04 2.99 2.55 3dloA1 LYS 13 HE3 -0.33 0.02 -0.02 -0.04 2.99 2.62 3dloA1 SER 14 H -0.09 0.31 0.25 -0.55 8.46 8.38 3dloA1 SER 14 HA -0.07 0.20 0.40 -0.75 4.49 4.26 3dloA1 SER 14 HB2 0.01 -0.04 0.17 -0.04 3.95 4.04 3dloA1 SER 14 HB3 -0.04 0.19 -0.11 -0.04 3.93 3.92 3dloA1 ASP 15 H 0.04 0.24 0.15 -0.55 8.40 8.28 3dloA1 ASP 15 HA 0.13 0.13 0.52 -0.75 4.63 4.65 3dloA1 ASP 15 HB2 0.04 -0.01 0.16 -0.04 2.71 2.86 3dloA1 ASP 15 HB3 0.06 0.08 0.06 -0.04 2.70 2.85 3dloA1 ARG 16 H 0.06 0.10 -0.10 -0.55 8.46 7.97 3dloA1 ARG 16 HA 0.06 0.14 0.34 -0.75 4.34 4.13 3dloA1 ARG 16 HB2 0.04 0.14 0.08 -0.04 1.90 2.11 3dloA1 ARG 16 HB3 0.05 -0.09 0.05 -0.04 1.80 1.77 3dloA1 ARG 16 HG2 0.06 -0.08 -0.31 -0.04 1.67 1.31 3dloA1 ARG 16 HG3 0.05 -0.03 -0.01 -0.04 1.67 1.63 3dloA1 ARG 16 HD2 0.03 0.04 0.05 -0.04 3.22 3.29 3dloA1 ARG 16 HD3 0.02 0.15 0.02 -0.04 3.22 3.37 3dloA1 ALA 17 H 0.14 0.04 -0.25 -0.55 8.40 7.79 3dloA1 ALA 17 HA 0.15 0.06 0.51 -0.75 4.34 4.31 3dloA1 ALA 17 HB3 0.32 -0.03 0.17 -0.04 1.41 1.83 3dloA1 GLU 18 H 0.32 0.47 -0.15 -0.55 8.60 8.69 3dloA1 GLU 18 HA 0.00 0.04 0.48 -0.75 4.29 4.06 3dloA1 GLU 18 HB2 0.15 0.23 0.17 -0.04 2.09 2.60 3dloA1 GLU 18 HB3 0.07 0.00 -0.11 -0.04 1.99 1.91 3dloA1 GLU 18 HG2 0.08 0.01 0.02 -0.04 2.34 2.40 3dloA1 GLU 18 HG3 0.56 0.05 0.06 -0.04 2.34 2.97 3dloA1 ARG 19 H 0.09 0.37 -0.23 -0.55 8.46 8.15 3dloA1 ARG 19 HA 0.06 0.07 0.46 -0.75 4.34 4.18 3dloA1 ARG 19 HB2 0.06 0.13 0.16 -0.04 1.90 2.20 3dloA1 ARG 19 HB3 0.05 -0.05 0.00 -0.04 1.80 1.76 3dloA1 ARG 19 HG2 0.05 0.00 0.02 -0.04 1.67 1.71 3dloA1 ARG 19 HG3 0.06 0.13 0.04 -0.04 1.67 1.87 3dloA1 ARG 19 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.19 3dloA1 ARG 19 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 3dloA1 VAL 20 H 0.08 0.48 -0.13 -0.55 8.24 8.13 3dloA1 VAL 20 HA 0.06 0.01 0.24 -0.75 4.13 3.68 3dloA1 VAL 20 HB 0.09 0.10 0.18 -0.04 2.12 2.45 3dloA1 VAL 20 HG13 0.07 0.01 -0.24 -0.04 0.97 0.77 3dloA1 VAL 20 HG23 0.05 0.03 -0.04 -0.04 0.95 0.94 3dloA1 LEU 21 H 0.06 0.37 -0.39 -0.55 8.37 7.86 3dloA1 LEU 21 HA 0.04 0.02 0.18 -0.75 4.35 3.84 3dloA1 LEU 21 HB2 -0.08 0.07 0.11 -0.04 1.64 1.70 3dloA1 LEU 21 HB3 -0.08 -0.00 -0.09 -0.04 1.64 1.42 3dloA1 LEU 21 HG 0.05 0.03 -0.01 -0.04 1.64 1.68 3dloA1 LEU 21 HD13 -0.21 -0.02 -0.11 -0.04 0.93 0.55 3dloA1 LEU 21 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 3dloA1 ARG 22 H 0.02 0.65 -0.07 -0.55 8.46 8.52 3dloA1 ARG 22 HA -0.01 0.07 0.54 -0.75 4.34 4.18 3dloA1 ARG 22 HB2 0.05 0.03 0.14 -0.04 1.90 2.08 3dloA1 ARG 22 HB3 0.01 -0.02 0.02 -0.04 1.80 1.76 3dloA1 ARG 22 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.60 3dloA1 ARG 22 HG3 -0.01 0.30 0.10 -0.04 1.67 2.02 3dloA1 ARG 22 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 3dloA1 ARG 22 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 3dloA1 PHE 23 H 0.18 0.53 -0.29 -0.55 8.34 8.21 3dloA1 PHE 23 HA -0.00 0.03 0.43 -0.75 4.62 4.33 3dloA1 PHE 23 HB2 0.01 0.02 0.06 -0.04 3.15 3.21 3dloA1 PHE 23 HB3 0.01 0.08 0.00 -0.04 3.06 3.11 3dloA1 PHE 23 HD2 0.01 0.01 -0.17 -0.04 7.28 7.08 3dloA1 PHE 23 HE2 0.00 0.01 -0.05 -0.04 7.38 7.30 3dloA1 PHE 23 HZ 0.00 0.01 -0.04 -0.04 7.32 7.26 3dloA1 ALA 24 H 0.16 0.49 -0.11 -0.55 8.40 8.39 3dloA1 ALA 24 HA 0.12 0.01 0.45 -0.75 4.34 4.17 3dloA1 ALA 24 HB3 0.08 0.01 -0.00 -0.04 1.41 1.45 3dloA1 ALA 25 H 0.01 0.63 -0.17 -0.55 8.40 8.32 3dloA1 ALA 25 HA -0.02 0.01 0.45 -0.75 4.34 4.02 3dloA1 ALA 25 HB3 -0.03 0.02 0.06 -0.04 1.41 1.41 3dloA1 GLU 26 H -0.09 0.46 -0.18 -0.55 8.60 8.24 3dloA1 GLU 26 HA -0.10 0.06 0.51 -0.75 4.29 4.01 3dloA1 GLU 26 HB2 -0.16 0.04 0.14 -0.04 2.09 2.07 3dloA1 GLU 26 HB3 -0.36 0.11 0.17 -0.04 1.99 1.87 3dloA1 GLU 26 HG2 -0.25 -0.01 -0.25 -0.04 2.34 1.80 3dloA1 GLU 26 HG3 -0.14 -0.01 0.02 -0.04 2.34 2.17 3dloA1 GLU 27 H -0.20 0.53 -0.09 -0.55 8.60 8.30 3dloA1 GLU 27 HA -0.12 -0.00 0.48 -0.75 4.29 3.89 3dloA1 GLU 27 HB2 -0.02 0.12 0.13 -0.04 2.09 2.28 3dloA1 GLU 27 HB3 -0.02 -0.03 -0.06 -0.04 1.99 1.84 3dloA1 GLU 27 HG2 -0.33 -0.01 0.04 -0.04 2.34 2.01 3dloA1 GLU 27 HG3 0.12 -0.04 -0.04 -0.04 2.34 2.33 3dloA1 ALA 28 H -0.05 0.44 -0.34 -0.55 8.40 7.90 3dloA1 ALA 28 HA -0.05 -0.03 0.40 -0.75 4.34 3.91 3dloA1 ALA 28 HB3 -0.02 0.09 0.09 -0.04 1.41 1.54 3dloA1 ARG 29 H -0.05 0.66 -0.01 -0.55 8.46 8.50 3dloA1 ARG 29 HA -0.04 0.03 0.54 -0.75 4.34 4.12 3dloA1 ARG 29 HB2 -0.06 0.03 0.17 -0.04 1.90 2.00 3dloA1 ARG 29 HB3 -0.04 -0.07 -0.03 -0.04 1.80 1.61 3dloA1 ARG 29 HG2 -0.03 0.07 -0.05 -0.04 1.67 1.62 3dloA1 ARG 29 HG3 -0.04 0.16 -0.03 -0.04 1.67 1.72 3dloA1 ARG 29 HD2 -0.03 -0.09 0.03 -0.04 3.22 3.09 3dloA1 ARG 29 HD3 -0.03 0.20 0.07 -0.04 3.22 3.42 3dloA1 LEU 30 H -0.07 0.61 -0.08 -0.55 8.37 8.28 3dloA1 LEU 30 HA -0.05 -0.02 0.50 -0.75 4.35 4.02 3dloA1 LEU 30 HB2 -0.07 0.10 0.12 -0.04 1.64 1.75 3dloA1 LEU 30 HB3 -0.06 -0.07 -0.01 -0.04 1.64 1.46 3dloA1 LEU 30 HG -0.08 0.14 0.09 -0.04 1.64 1.74 3dloA1 LEU 30 HD13 -0.10 -0.04 -0.06 -0.04 0.93 0.68 3dloA1 LEU 30 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.80 3dloA1 ARG 31 H -0.07 0.38 -0.31 -0.55 8.46 7.90 3dloA1 ARG 31 HA -0.09 0.06 0.60 -0.75 4.34 4.16 3dloA1 ARG 31 HB2 -0.09 0.08 0.10 -0.04 1.90 1.95 3dloA1 ARG 31 HB3 -0.12 -0.05 0.01 -0.04 1.80 1.60 3dloA1 ARG 31 HG2 -0.07 -0.05 -0.02 -0.04 1.67 1.50 3dloA1 ARG 31 HG3 -0.06 -0.03 -0.03 -0.04 1.67 1.50 3dloA1 ARG 31 HD2 -0.05 0.05 -0.12 -0.04 3.22 3.05 3dloA1 ARG 31 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.04 3dloA1 GLY 32 H -0.07 0.39 -0.11 -0.55 8.43 8.09 3dloA1 GLY 32 HA2 -0.05 -0.01 0.37 -0.51 4.01 3.81 3dloA1 GLY 32 HA3 -0.11 0.01 0.58 -0.51 4.01 3.98 3dloA1 VAL 33 H -0.08 0.43 0.15 -0.55 8.24 8.19 3dloA1 VAL 33 HA -0.03 0.17 0.76 -0.75 4.13 4.27 3dloA1 VAL 33 HB -0.08 0.00 0.12 -0.04 2.12 2.12 3dloA1 VAL 33 HG13 -0.36 0.02 -0.23 -0.04 0.97 0.36 3dloA1 VAL 33 HG23 -0.09 -0.01 -0.14 -0.04 0.95 0.68 3dloA1 PRO 34 HA 0.06 0.21 0.73 -0.51 4.44 4.93 3dloA1 PRO 34 HB2 0.23 0.01 -0.19 -0.04 2.28 2.29 3dloA1 PRO 34 HB3 0.15 -0.03 -0.04 -0.04 2.02 2.06 3dloA1 PRO 34 HG2 0.03 0.05 -0.08 -0.04 2.03 1.98 3dloA1 PRO 34 HG3 0.18 0.03 -0.02 -0.04 2.03 2.18 3dloA1 PRO 34 HD2 0.05 0.10 0.13 -0.04 3.68 3.92 3dloA1 PRO 34 HD3 0.23 0.17 0.13 -0.04 3.65 4.15 3dloA1 VAL 35 H 0.10 0.72 0.41 -0.55 8.24 8.92 3dloA1 VAL 35 HA 0.03 0.33 1.07 -0.75 4.13 4.80 3dloA1 VAL 35 HB 0.08 -0.10 0.15 -0.04 2.12 2.21 3dloA1 VAL 35 HG13 0.09 -0.02 -0.29 -0.04 0.97 0.70 3dloA1 VAL 35 HG23 0.02 0.02 -0.14 -0.04 0.95 0.81 3dloA1 TYR 36 H 0.14 0.64 0.23 -0.55 8.29 8.75 3dloA1 TYR 36 HA 0.21 0.18 1.03 -0.75 4.56 5.23 3dloA1 TYR 36 HB2 0.19 -0.03 0.11 -0.04 3.06 3.30 3dloA1 TYR 36 HB3 0.20 -0.01 -0.07 -0.04 2.98 3.06 3dloA1 TYR 36 HD2 0.06 -0.02 -0.40 -0.04 7.15 6.75 3dloA1 TYR 36 HE2 0.01 0.01 -0.11 -0.04 6.85 6.72 3dloA1 VAL 37 H 0.21 0.55 0.29 -0.55 8.24 8.75 3dloA1 VAL 37 HA 0.13 0.19 0.84 -0.75 4.13 4.54 3dloA1 VAL 37 HB 0.09 -0.06 0.13 -0.04 2.12 2.23 3dloA1 VAL 37 HG13 0.10 -0.01 -0.11 -0.04 0.97 0.90 3dloA1 VAL 37 HG23 0.08 0.01 -0.17 -0.04 0.95 0.83 3dloA1 VAL 38 H 0.07 0.72 0.47 -0.55 8.24 8.95 3dloA1 VAL 38 HA -0.02 0.33 1.23 -0.75 4.13 4.91 3dloA1 VAL 38 HB -0.24 -0.01 0.08 -0.04 2.12 1.91 3dloA1 VAL 38 HG13 -0.53 0.03 -0.21 -0.04 0.97 0.21 3dloA1 VAL 38 HG23 -0.02 -0.01 -0.10 -0.04 0.95 0.77 3dloA1 HIS 39 H 0.03 0.42 0.31 -0.55 8.41 8.63 3dloA1 HIS 39 HA -0.00 0.10 0.59 -0.75 4.63 4.55 3dloA1 HIS 39 HB2 0.02 0.13 0.05 -0.04 3.26 3.42 3dloA1 HIS 39 HB3 -0.00 -0.07 0.08 -0.04 3.20 3.16 3dloA1 HIS 39 HD2 -0.01 -0.10 -0.40 -0.04 6.97 6.42 3dloA1 HIS 39 HE1 0.00 -0.10 0.16 -0.04 7.75 7.77 3dloA1 SER 40 H -0.48 0.15 0.18 -0.55 8.46 7.76 3dloA1 SER 40 HA -0.04 0.33 0.97 -0.75 4.49 4.99 3dloA1 SER 40 HB2 -0.08 0.02 -0.05 -0.04 3.95 3.80 3dloA1 SER 40 HB3 -0.14 -0.09 0.13 -0.04 3.93 3.79 3dloA1 LEU 41 H 0.01 0.80 0.45 -0.55 8.37 9.08 3dloA1 LEU 41 HA 0.01 0.13 0.67 -0.75 4.35 4.41 3dloA1 LEU 41 HB2 0.05 0.03 0.06 -0.04 1.64 1.73 3dloA1 LEU 41 HB3 0.04 -0.11 0.08 -0.04 1.64 1.61 3dloA1 LEU 41 HG 0.22 0.04 -0.40 -0.04 1.64 1.46 3dloA1 LEU 41 HD13 0.05 0.01 -0.15 -0.04 0.93 0.80 3dloA1 LEU 41 HD23 0.11 0.00 0.03 -0.04 0.89 0.99 3dloA1 PRO 42 HA 0.00 0.08 0.63 -0.51 4.44 4.65 3dloA1 PRO 42 HB2 0.00 -0.02 -0.02 -0.04 2.28 2.20 3dloA1 PRO 42 HB3 0.00 0.15 -0.02 -0.04 2.02 2.11 3dloA1 PRO 42 HG2 0.01 -0.06 0.08 -0.04 2.03 2.02 3dloA1 PRO 42 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 3dloA1 PRO 42 HD2 0.02 0.01 0.21 -0.04 3.68 3.87 3dloA1 PRO 42 HD3 0.01 0.18 0.23 -0.04 3.65 4.03 3dloA1 GLY 43 H 0.01 0.06 0.03 -0.55 8.43 7.99 3dloA1 GLY 43 HA2 0.01 0.04 0.23 -0.51 4.01 3.78 3dloA1 GLY 43 HA3 0.01 0.21 0.45 -0.51 4.01 4.17 3dloA1 GLY 44 H 0.01 -0.06 -0.03 -0.55 8.43 7.80 3dloA1 GLY 44 HA2 0.00 0.28 0.68 -0.51 4.01 4.47 3dloA1 GLY 44 HA3 0.00 0.02 0.35 -0.51 4.01 3.88 3dloA1 GLY 45 H 0.00 0.20 0.13 -0.55 8.43 8.22 3dloA1 GLY 45 HA2 0.00 0.14 0.32 -0.51 4.01 3.95 3dloA1 GLY 45 HA3 0.00 0.04 0.34 -0.51 4.01 3.88 3dloA1 ARG 46 H 0.00 0.00 -1.13 -0.55 8.46 6.78 3dloA1 ARG 46 HA 0.00 0.14 0.53 -0.75 4.34 4.26 3dloA1 ARG 46 HB2 0.00 0.01 -0.11 -0.04 1.90 1.76 3dloA1 ARG 46 HB3 0.00 0.05 -0.01 -0.04 1.80 1.80 3dloA1 ARG 46 HG2 0.00 0.09 -0.03 -0.04 1.67 1.69 3dloA1 ARG 46 HG3 0.00 0.00 -0.25 -0.04 1.67 1.39 3dloA1 ARG 46 HD2 0.01 -0.31 0.04 -0.04 3.22 2.91 3dloA1 ARG 46 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 3dloA1 THR 47 H 0.01 0.12 -0.02 -0.55 8.28 7.84 3dloA1 THR 47 HA 0.01 0.00 0.62 -0.75 4.39 4.27 3dloA1 THR 47 HB 0.01 0.22 0.09 -0.04 4.32 4.60 3dloA1 THR 47 HG23 0.01 0.02 -0.13 -0.04 1.22 1.09 3dloA1 LYS 48 H 0.00 0.00 0.20 -0.55 8.42 8.07 3dloA1 LYS 48 HA -0.00 0.24 0.54 -0.75 4.32 4.35 3dloA1 LYS 48 HB2 -0.00 -0.12 0.09 -0.04 1.87 1.80 3dloA1 LYS 48 HB3 -0.00 0.18 0.08 -0.04 1.79 2.01 3dloA1 LYS 48 HG2 0.00 0.00 0.29 -0.04 1.46 1.71 3dloA1 LYS 48 HG3 -0.00 -0.21 0.06 -0.04 1.46 1.27 3dloA1 LYS 48 HD2 0.00 0.19 0.11 -0.04 1.69 1.95 3dloA1 LYS 48 HD3 0.00 0.00 0.09 -0.04 1.68 1.74 3dloA1 LYS 48 HE2 -0.01 -0.10 0.03 -0.04 2.99 2.87 3dloA1 LYS 48 HE3 -0.00 0.07 0.04 -0.04 2.99 3.06 3dloA1 ASP 49 H -0.00 0.23 0.16 -0.55 8.40 8.25 3dloA1 ASP 49 HA -0.00 0.13 0.29 -0.75 4.63 4.29 3dloA1 ASP 49 HB2 -0.01 0.04 0.11 -0.04 2.71 2.81 3dloA1 ASP 49 HB3 -0.00 0.09 0.12 -0.04 2.70 2.86 3dloA1 GLU 50 H -0.01 0.09 -0.18 -0.55 8.60 7.95 3dloA1 GLU 50 HA -0.02 0.12 0.57 -0.75 4.29 4.20 3dloA1 GLU 50 HB2 -0.01 0.01 -0.00 -0.04 2.09 2.04 3dloA1 GLU 50 HB3 -0.02 0.05 0.07 -0.04 1.99 2.05 3dloA1 GLU 50 HG2 -0.01 0.06 0.00 -0.04 2.34 2.35 3dloA1 GLU 50 HG3 -0.01 -0.09 0.05 -0.04 2.34 2.25 3dloA1 ASP 51 H -0.01 0.13 -0.24 -0.55 8.40 7.73 3dloA1 ASP 51 HA -0.02 0.07 0.56 -0.75 4.63 4.50 3dloA1 ASP 51 HB2 0.00 0.30 0.18 -0.04 2.71 3.15 3dloA1 ASP 51 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 3dloA1 ILE 52 H -0.01 0.43 -0.16 -0.55 8.25 7.96 3dloA1 ILE 52 HA -0.01 0.05 0.35 -0.75 4.18 3.82 3dloA1 ILE 52 HB -0.01 0.12 0.08 -0.04 1.89 2.03 3dloA1 ILE 52 HG12 0.00 0.11 -0.10 -0.04 1.49 1.47 3dloA1 ILE 52 HG13 0.00 0.05 -0.08 -0.04 1.21 1.14 3dloA1 ILE 52 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 3dloA1 ILE 52 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.73 3dloA1 ILE 53 H -0.02 0.40 -0.16 -0.55 8.25 7.92 3dloA1 ILE 53 HA -0.02 0.06 0.35 -0.75 4.18 3.81 3dloA1 ILE 53 HB -0.02 -0.00 0.20 -0.04 1.89 2.02 3dloA1 ILE 53 HG12 -0.01 0.47 0.14 -0.04 1.49 2.05 3dloA1 ILE 53 HG13 -0.01 -0.04 0.00 -0.04 1.21 1.12 3dloA1 ILE 53 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.71 3dloA1 ILE 53 HD13 -0.01 -0.02 -0.01 -0.04 0.88 0.80 3dloA1 GLU 54 H -0.04 0.60 -0.09 -0.55 8.60 8.53 3dloA1 GLU 54 HA -0.07 -0.01 0.45 -0.75 4.29 3.91 3dloA1 GLU 54 HB2 -0.06 0.03 0.18 -0.04 2.09 2.20 3dloA1 GLU 54 HB3 -0.07 0.14 0.20 -0.04 1.99 2.23 3dloA1 GLU 54 HG2 -0.09 0.02 -0.01 -0.04 2.34 2.21 3dloA1 GLU 54 HG3 -0.12 -0.08 -0.05 -0.04 2.34 2.06 3dloA1 ALA 55 H -0.10 0.45 -0.38 -0.55 8.40 7.82 3dloA1 ALA 55 HA -0.35 0.03 0.32 -0.75 4.34 3.59 3dloA1 ALA 55 HB3 -0.26 0.03 0.07 -0.04 1.41 1.20 3dloA1 LYS 56 H -0.06 0.52 -0.18 -0.55 8.42 8.15 3dloA1 LYS 56 HA -0.02 0.00 0.46 -0.75 4.32 4.01 3dloA1 LYS 56 HB2 -0.02 0.02 0.10 -0.04 1.87 1.93 3dloA1 LYS 56 HB3 -0.02 0.14 0.20 -0.04 1.79 2.06 3dloA1 LYS 56 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.38 3dloA1 LYS 56 HG3 -0.01 -0.03 -0.19 -0.04 1.46 1.19 3dloA1 LYS 56 HD2 -0.01 -0.05 0.09 -0.04 1.69 1.68 3dloA1 LYS 56 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 3dloA1 LYS 56 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.93 3dloA1 LYS 56 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.95 3dloA1 GLU 57 H -0.04 0.57 -0.10 -0.55 8.60 8.49 3dloA1 GLU 57 HA 0.02 0.03 0.47 -0.75 4.29 4.06 3dloA1 GLU 57 HB2 -0.05 0.13 0.18 -0.04 2.09 2.31 3dloA1 GLU 57 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.87 3dloA1 GLU 57 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.30 3dloA1 GLU 57 HG3 -0.02 0.09 0.01 -0.04 2.34 2.38 3dloA1 THR 58 H -0.05 0.62 -0.12 -0.55 8.28 8.18 3dloA1 THR 58 HA 0.06 -0.04 0.45 -0.75 4.39 4.10 3dloA1 THR 58 HB -0.10 0.20 0.09 -0.04 4.32 4.47 3dloA1 THR 58 HG23 0.07 0.02 -0.45 -0.04 1.22 0.82 3dloA1 LEU 59 H 0.03 0.57 -0.21 -0.55 8.37 8.21 3dloA1 LEU 59 HA 0.11 0.01 0.30 -0.75 4.35 4.02 3dloA1 LEU 59 HB2 0.02 0.13 0.15 -0.04 1.64 1.90 3dloA1 LEU 59 HB3 0.03 -0.08 -0.02 -0.04 1.64 1.53 3dloA1 LEU 59 HG 0.02 0.25 0.01 -0.04 1.64 1.88 3dloA1 LEU 59 HD13 0.01 -0.05 -0.15 -0.04 0.93 0.70 3dloA1 LEU 59 HD23 0.10 -0.01 -0.34 -0.04 0.89 0.60 3dloA1 SER 60 H 0.07 0.50 -0.23 -0.55 8.46 8.26 3dloA1 SER 60 HA 0.04 0.02 0.38 -0.75 4.49 4.18 3dloA1 SER 60 HB2 0.03 -0.00 0.08 -0.04 3.95 4.02 3dloA1 SER 60 HB3 0.06 0.07 0.19 -0.04 3.93 4.21 3dloA1 TRP 61 H 0.28 0.76 -0.04 -0.55 7.97 8.41 3dloA1 TRP 61 HA -0.00 -0.00 0.45 -0.75 4.62 4.31 3dloA1 TRP 61 HB2 -0.01 0.00 0.12 -0.04 3.23 3.31 3dloA1 TRP 61 HB3 -0.01 0.13 0.19 -0.04 3.23 3.51 3dloA1 TRP 61 HD1 0.00 0.02 0.00 -0.04 7.22 7.20 3dloA1 TRP 61 HE1 0.01 0.01 -0.05 -0.04 10.20 10.12 3dloA1 TRP 61 HE3 0.01 0.23 -0.07 -0.04 7.59 7.71 3dloA1 TRP 61 HZ2 0.01 0.01 -0.07 -0.04 7.44 7.35 3dloA1 TRP 61 HZ3 0.02 0.02 -0.10 -0.04 7.13 7.03 3dloA1 TRP 61 HH2 0.02 -0.04 -0.01 -0.04 7.19 7.12 3dloA1 ALA 62 H 0.31 0.63 -0.33 -0.55 8.40 8.46 3dloA1 ALA 62 HA -0.53 -0.04 0.32 -0.75 4.34 3.34 3dloA1 ALA 62 HB3 0.16 0.01 -0.02 -0.04 1.41 1.52 3dloA1 VAL 63 H 0.01 0.66 -0.08 -0.55 8.24 8.28 3dloA1 VAL 63 HA -0.02 0.01 0.57 -0.75 4.13 3.94 3dloA1 VAL 63 HB 0.00 0.13 0.07 -0.04 2.12 2.28 3dloA1 VAL 63 HG13 -0.00 -0.02 -0.17 -0.04 0.97 0.74 3dloA1 VAL 63 HG23 0.02 0.01 -0.14 -0.04 0.95 0.80 3dloA1 SER 64 H -0.08 0.50 -0.28 -0.55 8.46 8.05 3dloA1 SER 64 HA -0.06 0.03 0.53 -0.75 4.49 4.24 3dloA1 SER 64 HB2 -0.05 -0.06 0.10 -0.04 3.95 3.90 3dloA1 SER 64 HB3 -0.03 0.06 0.12 -0.04 3.93 4.04 3dloA1 ILE 65 H -0.34 0.37 -0.22 -0.55 8.25 7.50 3dloA1 ILE 65 HA -0.23 0.03 0.40 -0.75 4.18 3.63 3dloA1 ILE 65 HB -0.43 0.18 0.12 -0.04 1.89 1.71 3dloA1 ILE 65 HG12 -1.18 0.19 -0.01 -0.04 1.49 0.45 3dloA1 ILE 65 HG13 -1.04 -0.10 -0.04 -0.04 1.21 0.00 3dloA1 ILE 65 HG23 -0.21 -0.01 -0.20 -0.04 0.93 0.47 3dloA1 ILE 65 HD13 -0.36 -0.01 -0.05 -0.04 0.88 0.41 3dloA1 ILE 66 H -0.13 0.41 -0.19 -0.55 8.25 7.78 3dloA1 ILE 66 HA -0.05 0.02 0.33 -0.75 4.18 3.71 3dloA1 ILE 66 HB -0.03 0.11 0.15 -0.04 1.89 2.08 3dloA1 ILE 66 HG12 -0.07 0.26 0.11 -0.04 1.49 1.75 3dloA1 ILE 66 HG13 0.01 -0.06 -0.04 -0.04 1.21 1.07 3dloA1 ILE 66 HG23 0.01 0.02 -0.35 -0.04 0.93 0.57 3dloA1 ILE 66 HD13 -0.01 -0.02 -0.08 -0.04 0.88 0.73 3dloA1 ARG 67 H -0.05 0.51 -0.23 -0.55 8.46 8.13 3dloA1 ARG 67 HA -0.02 0.30 0.41 -0.75 4.34 4.28 3dloA1 ARG 67 HB2 -0.04 0.04 0.13 -0.04 1.90 1.99 3dloA1 ARG 67 HB3 -0.02 -0.05 0.02 -0.04 1.80 1.71 3dloA1 ARG 67 HG2 -0.00 0.01 0.11 -0.04 1.67 1.75 3dloA1 ARG 67 HG3 -0.01 0.16 0.12 -0.04 1.67 1.89 3dloA1 ARG 67 HD2 -0.02 -0.03 0.00 -0.04 3.22 3.14 3dloA1 ARG 67 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.17 3dloA1 LYS 68 H -0.07 0.48 -0.21 -0.55 8.42 8.06 3dloA1 LYS 68 HA -0.03 0.00 0.50 -0.75 4.32 4.04 3dloA1 LYS 68 HB2 -0.05 -0.08 0.13 -0.04 1.87 1.83 3dloA1 LYS 68 HB3 -0.08 0.14 0.23 -0.04 1.79 2.04 3dloA1 LYS 68 HG2 -0.04 -0.01 -0.01 -0.04 1.46 1.36 3dloA1 LYS 68 HG3 -0.04 -0.09 0.01 -0.04 1.46 1.30 3dloA1 LYS 68 HD2 -0.10 0.08 0.06 -0.04 1.69 1.69 3dloA1 LYS 68 HD3 -0.05 0.04 -0.24 -0.04 1.68 1.38 3dloA1 LYS 68 HE2 -0.05 -0.05 -0.03 -0.04 2.99 2.83 3dloA1 LYS 68 HE3 -0.07 -0.06 -0.03 -0.04 2.99 2.79 3dloA1 GLU 69 H -0.05 0.41 -0.46 -0.55 8.60 7.95 3dloA1 GLU 69 HA -0.03 0.04 0.54 -0.75 4.29 4.08 3dloA1 GLU 69 HB2 -0.04 0.09 0.08 -0.04 2.09 2.18 3dloA1 GLU 69 HB3 -0.04 -0.07 0.12 -0.04 1.99 1.97 3dloA1 GLU 69 HG2 -0.06 0.13 -0.03 -0.04 2.34 2.34 3dloA1 GLU 69 HG3 -0.05 -0.11 -0.03 -0.04 2.34 2.11 3dloA1 GLY 70 H -0.03 0.45 -0.51 -0.55 8.43 7.80 3dloA1 GLY 70 HA2 -0.01 0.01 0.27 -0.51 4.01 3.76 3dloA1 GLY 70 HA3 -0.02 0.02 0.31 -0.51 4.01 3.80 3dloA1 ALA 71 H -0.02 0.39 -0.05 -0.55 8.40 8.17 3dloA1 ALA 71 HA -0.00 0.19 0.82 -0.75 4.34 4.59 3dloA1 ALA 71 HB3 -0.01 0.03 -0.02 -0.04 1.41 1.37 3dloA1 GLU 72 H 0.03 0.23 0.08 -0.55 8.60 8.39 3dloA1 GLU 72 HA 0.03 0.09 0.70 -0.75 4.29 4.36 3dloA1 GLU 72 HB2 0.05 0.04 0.01 -0.04 2.09 2.15 3dloA1 GLU 72 HB3 0.06 0.01 0.08 -0.04 1.99 2.10 3dloA1 GLU 72 HG2 0.10 -0.01 -0.26 -0.04 2.34 2.13 3dloA1 GLU 72 HG3 0.06 0.01 -0.00 -0.04 2.34 2.36 3dloA1 GLY 73 H 0.04 0.22 0.18 -0.55 8.43 8.33 3dloA1 GLY 73 HA2 0.12 0.30 0.94 -0.51 4.01 4.87 3dloA1 GLY 73 HA3 0.06 -0.03 0.33 -0.51 4.01 3.85 3dloA1 GLU 74 H 0.20 0.64 0.38 -0.55 8.60 9.27 3dloA1 GLU 74 HA 0.00 0.10 0.84 -0.75 4.29 4.47 3dloA1 GLU 74 HB2 0.21 0.02 -0.06 -0.04 2.09 2.22 3dloA1 GLU 74 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.92 3dloA1 GLU 74 HG2 -0.19 0.04 -0.01 -0.04 2.34 2.14 3dloA1 GLU 74 HG3 -0.01 0.01 0.01 -0.04 2.34 2.32 3dloA1 GLU 75 H -0.08 0.13 0.15 -0.55 8.60 8.25 3dloA1 GLU 75 HA -0.00 0.12 0.71 -0.75 4.29 4.37 3dloA1 GLU 75 HB2 -0.11 -0.00 0.07 -0.04 2.09 2.01 3dloA1 GLU 75 HB3 -0.05 -0.04 -0.05 -0.04 1.99 1.81 3dloA1 GLU 75 HG2 0.00 0.08 -0.16 -0.04 2.34 2.22 3dloA1 GLU 75 HG3 -0.03 0.00 0.04 -0.04 2.34 2.32 3dloA1 HIS 76 H 0.01 0.52 0.22 -0.55 8.41 8.61 3dloA1 HIS 76 HA -0.09 0.12 0.75 -0.75 4.63 4.66 3dloA1 HIS 76 HB2 -0.27 0.06 -0.00 -0.04 3.26 3.01 3dloA1 HIS 76 HB3 -0.42 -0.03 -0.03 -0.04 3.20 2.68 3dloA1 HIS 76 HD2 -0.13 0.07 -0.31 -0.04 6.97 6.56 3dloA1 HIS 76 HE1 -0.13 -0.00 -0.06 -0.04 7.75 7.51 3dloA1 LEU 77 H -0.05 0.15 0.04 -0.55 8.37 7.96 3dloA1 LEU 77 HA 0.01 0.11 0.76 -0.75 4.35 4.48 3dloA1 LEU 77 HB2 -0.01 -0.01 0.05 -0.04 1.64 1.62 3dloA1 LEU 77 HB3 -0.02 0.00 0.11 -0.04 1.64 1.70 3dloA1 LEU 77 HG 0.02 -0.02 -0.36 -0.04 1.64 1.23 3dloA1 LEU 77 HD13 0.05 0.03 -0.08 -0.04 0.93 0.89 3dloA1 LEU 77 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 3dloA1 LEU 78 H -0.01 0.65 0.34 -0.55 8.37 8.81 3dloA1 LEU 78 HA -0.01 0.18 0.83 -0.75 4.35 4.60 3dloA1 LEU 78 HB2 -0.05 -0.12 0.13 -0.04 1.64 1.56 3dloA1 LEU 78 HB3 -0.02 -0.01 -0.03 -0.04 1.64 1.54 3dloA1 LEU 78 HG -0.21 0.12 -0.15 -0.04 1.64 1.36 3dloA1 LEU 78 HD13 -0.21 -0.01 -0.17 -0.04 0.93 0.50 3dloA1 LEU 78 HD23 -0.19 0.05 -0.25 -0.04 0.89 0.46 3dloA1 VAL 79 H 0.01 0.32 0.02 -0.55 8.24 8.05 3dloA1 VAL 79 HA 0.01 0.34 0.81 -0.75 4.13 4.54 3dloA1 VAL 79 HB 0.01 0.05 0.14 -0.04 2.12 2.28 3dloA1 VAL 79 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.77 3dloA1 VAL 79 HG23 0.02 -0.02 -0.19 -0.04 0.95 0.72 3dloA1 ARG 80 H 0.01 0.16 0.12 -0.55 8.46 8.20 3dloA1 ARG 80 HA 0.02 0.25 0.76 -0.75 4.34 4.61 3dloA1 ARG 80 HB2 0.02 -0.07 -0.07 -0.04 1.90 1.74 3dloA1 ARG 80 HB3 0.03 0.07 0.07 -0.04 1.80 1.92 3dloA1 ARG 80 HG2 0.03 0.12 -0.48 -0.04 1.67 1.31 3dloA1 ARG 80 HG3 0.02 -0.12 -0.26 -0.04 1.67 1.27 3dloA1 ARG 80 HD2 0.05 0.05 -0.05 -0.04 3.22 3.23 3dloA1 ARG 80 HD3 0.07 0.05 -0.07 -0.04 3.22 3.22 3dloA1 GLY 81 H 0.01 0.27 0.19 -0.55 8.43 8.36 3dloA1 GLY 81 HA2 0.01 0.11 0.41 -0.51 4.01 4.02 3dloA1 GLY 81 HA3 0.01 0.08 0.52 -0.51 4.01 4.11 3dloA1 LYS 82 H 0.01 0.01 -0.19 -0.55 8.42 7.68 3dloA1 LYS 82 HA 0.00 0.21 0.81 -0.75 4.32 4.59 3dloA1 LYS 82 HB2 0.01 -0.06 -0.14 -0.04 1.87 1.64 3dloA1 LYS 82 HB3 0.01 -0.02 -0.06 -0.04 1.79 1.67 3dloA1 LYS 82 HG2 0.01 0.01 -0.11 -0.04 1.46 1.34 3dloA1 LYS 82 HG3 0.01 0.16 -0.37 -0.04 1.46 1.22 3dloA1 LYS 82 HD2 0.03 -0.02 -0.12 -0.04 1.69 1.55 3dloA1 LYS 82 HD3 0.02 -0.04 -0.22 -0.04 1.68 1.41 3dloA1 LYS 82 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 3dloA1 LYS 82 HE3 0.02 0.07 -0.07 -0.04 2.99 2.98 3dloA1 GLU 83 H -0.00 0.14 0.10 -0.55 8.60 8.29 3dloA1 GLU 83 HA -0.01 0.16 0.60 -0.75 4.29 4.29 3dloA1 GLU 83 HB2 -0.01 -0.07 0.10 -0.04 2.09 2.07 3dloA1 GLU 83 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 3dloA1 GLU 83 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 3dloA1 GLU 83 HG3 -0.01 0.03 0.02 -0.04 2.34 2.35 3dloA1 PRO 84 HA -0.05 0.06 0.22 -0.51 4.44 4.16 3dloA1 PRO 84 HB2 -0.05 -0.01 0.07 -0.04 2.28 2.25 3dloA1 PRO 84 HB3 -0.11 0.03 0.08 -0.04 2.02 1.99 3dloA1 PRO 84 HG2 -0.06 0.02 0.09 -0.04 2.03 2.04 3dloA1 PRO 84 HG3 -0.08 0.15 0.02 -0.04 2.03 2.09 3dloA1 PRO 84 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 3dloA1 PRO 84 HD3 -0.02 0.14 0.20 -0.04 3.65 3.92 3dloA1 PRO 85 HA -0.01 0.09 0.37 -0.51 4.44 4.37 3dloA1 PRO 85 HB2 -0.02 0.09 -0.14 -0.04 2.28 2.17 3dloA1 PRO 85 HB3 -0.02 0.06 -0.07 -0.04 2.02 1.94 3dloA1 PRO 85 HG2 -0.02 0.08 -0.01 -0.04 2.03 2.04 3dloA1 PRO 85 HG3 -0.02 0.00 0.07 -0.04 2.03 2.04 3dloA1 PRO 85 HD2 -0.02 0.02 -0.29 -0.04 3.68 3.35 3dloA1 PRO 85 HD3 -0.02 0.09 0.06 -0.04 3.65 3.73 3dloA1 ASP 86 H -0.01 0.14 -0.20 -0.55 8.40 7.78 3dloA1 ASP 86 HA 0.00 0.12 0.41 -0.75 4.63 4.41 3dloA1 ASP 86 HB2 0.00 -0.01 0.07 -0.04 2.71 2.73 3dloA1 ASP 86 HB3 0.01 0.06 -0.05 -0.04 2.70 2.68 3dloA1 ASP 87 H 0.00 0.45 -0.32 -0.55 8.40 7.98 3dloA1 ASP 87 HA 0.04 0.07 0.34 -0.75 4.63 4.32 3dloA1 ASP 87 HB2 -0.01 0.10 -0.15 -0.04 2.71 2.62 3dloA1 ASP 87 HB3 -0.01 0.05 -0.11 -0.04 2.70 2.59 3dloA1 ILE 88 H 0.02 0.45 -0.23 -0.55 8.25 7.93 3dloA1 ILE 88 HA 0.08 0.04 0.24 -0.75 4.18 3.78 3dloA1 ILE 88 HB 0.02 0.08 0.15 -0.04 1.89 2.10 3dloA1 ILE 88 HG12 -0.01 -0.01 -0.06 -0.04 1.49 1.36 3dloA1 ILE 88 HG13 -0.03 0.05 0.02 -0.04 1.21 1.22 3dloA1 ILE 88 HG23 0.05 0.00 -0.20 -0.04 0.93 0.74 3dloA1 ILE 88 HD13 -0.03 -0.04 -0.12 -0.04 0.88 0.66 3dloA1 VAL 89 H 0.03 0.54 -0.12 -0.55 8.24 8.14 3dloA1 VAL 89 HA 0.04 0.02 0.44 -0.75 4.13 3.88 3dloA1 VAL 89 HB 0.01 0.09 0.12 -0.04 2.12 2.31 3dloA1 VAL 89 HG13 0.01 -0.01 -0.24 -0.04 0.97 0.69 3dloA1 VAL 89 HG23 0.00 -0.03 -0.03 -0.04 0.95 0.85 3dloA1 ASP 90 H 0.05 0.59 -0.18 -0.55 8.40 8.31 3dloA1 ASP 90 HA 0.02 0.05 0.53 -0.75 4.63 4.48 3dloA1 ASP 90 HB2 0.06 0.06 0.15 -0.04 2.71 2.95 3dloA1 ASP 90 HB3 0.05 -0.03 -0.06 -0.04 2.70 2.61 3dloA1 PHE 91 H 0.20 0.64 -0.16 -0.55 8.34 8.46 3dloA1 PHE 91 HA 0.01 0.01 0.42 -0.75 4.62 4.30 3dloA1 PHE 91 HB2 0.01 -0.01 0.07 -0.04 3.15 3.19 3dloA1 PHE 91 HB3 0.01 0.08 0.13 -0.04 3.06 3.24 3dloA1 PHE 91 HD2 0.01 -0.00 -0.12 -0.04 7.28 7.13 3dloA1 PHE 91 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.21 3dloA1 PHE 91 HZ -0.74 0.02 -0.12 -0.04 7.32 6.44 3dloA1 ALA 92 H 0.12 0.54 -0.18 -0.55 8.40 8.33 3dloA1 ALA 92 HA -0.11 0.02 0.34 -0.75 4.34 3.84 3dloA1 ALA 92 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 3dloA1 ASP 93 H -0.03 0.37 -0.32 -0.55 8.40 7.88 3dloA1 ASP 93 HA -0.05 0.07 0.57 -0.75 4.63 4.48 3dloA1 ASP 93 HB2 -0.02 0.10 0.19 -0.04 2.71 2.94 3dloA1 ASP 93 HB3 -0.03 -0.03 0.02 -0.04 2.70 2.62 3dloA1 GLU 94 H -0.12 0.41 -0.22 -0.55 8.60 8.12 3dloA1 GLU 94 HA -0.07 0.01 0.38 -0.75 4.29 3.86 3dloA1 GLU 94 HB2 -0.20 0.08 0.14 -0.04 2.09 2.07 3dloA1 GLU 94 HB3 -0.08 -0.06 0.02 -0.04 1.99 1.82 3dloA1 GLU 94 HG2 -0.01 -0.07 -0.00 -0.04 2.34 2.22 3dloA1 GLU 94 HG3 -0.03 0.11 0.04 -0.04 2.34 2.43 3dloA1 VAL 95 H -0.33 0.40 -0.18 -0.55 8.24 7.58 3dloA1 VAL 95 HA -0.13 0.18 0.87 -0.75 4.13 4.30 3dloA1 VAL 95 HB -0.09 0.03 0.12 -0.04 2.12 2.13 3dloA1 VAL 95 HG13 -0.49 -0.01 -0.08 -0.04 0.97 0.34 3dloA1 VAL 95 HG23 -0.36 0.02 -0.10 -0.04 0.95 0.47 3dloA1 ASP 96 H -0.10 0.25 -0.60 -0.55 8.40 7.39 3dloA1 ASP 96 HA -0.06 0.01 0.27 -0.75 4.63 4.10 3dloA1 ASP 96 HB2 -0.04 -0.04 -0.15 -0.04 2.71 2.44 3dloA1 ASP 96 HB3 -0.04 0.11 0.01 -0.04 2.70 2.74 3dloA1 ALA 97 H -0.10 0.39 -0.08 -0.55 8.40 8.07 3dloA1 ALA 97 HA -0.11 0.24 0.30 -0.75 4.34 4.02 3dloA1 ALA 97 HB3 -0.05 -0.06 0.03 -0.04 1.41 1.29 3dloA1 ILE 98 H -0.06 0.57 0.33 -0.55 8.25 8.53 3dloA1 ILE 98 HA -0.03 0.09 0.62 -0.75 4.18 4.10 3dloA1 ILE 98 HB -0.04 -0.06 0.07 -0.04 1.89 1.82 3dloA1 ILE 98 HG12 -0.05 -0.01 0.06 -0.04 1.49 1.45 3dloA1 ILE 98 HG13 -0.06 0.13 0.11 -0.04 1.21 1.34 3dloA1 ILE 98 HG23 -0.03 -0.02 -0.03 -0.04 0.93 0.81 3dloA1 ILE 98 HD13 -0.08 -0.02 -0.03 -0.04 0.88 0.70 3dloA1 ALA 99 H -0.02 0.26 0.14 -0.55 8.40 8.23 3dloA1 ALA 99 HA 0.00 0.20 0.41 -0.75 4.34 4.19 3dloA1 ALA 99 HB3 0.02 0.01 -0.15 -0.04 1.41 1.25 3dloA1 ILE 100 H 0.02 0.76 0.26 -0.55 8.25 8.74 3dloA1 ILE 100 HA 0.05 0.21 0.92 -0.75 4.18 4.61 3dloA1 ILE 100 HB 0.03 0.01 0.12 -0.04 1.89 2.00 3dloA1 ILE 100 HG12 0.05 -0.00 -0.07 -0.04 1.49 1.43 3dloA1 ILE 100 HG13 0.02 0.05 -0.16 -0.04 1.21 1.08 3dloA1 ILE 100 HG23 0.05 -0.03 -0.24 -0.04 0.93 0.66 3dloA1 ILE 100 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 3dloA1 VAL 101 H 0.06 0.71 0.41 -0.55 8.24 8.88 3dloA1 VAL 101 HA 0.03 0.24 1.01 -0.75 4.13 4.66 3dloA1 VAL 101 HB 0.08 -0.06 0.13 -0.04 2.12 2.24 3dloA1 VAL 101 HG13 0.08 -0.01 -0.05 -0.04 0.97 0.94 3dloA1 VAL 101 HG23 0.11 0.02 -0.16 -0.04 0.95 0.88 3dloA1 ILE 102 H 0.01 0.69 0.41 -0.55 8.25 8.80 3dloA1 ILE 102 HA 0.04 0.18 0.96 -0.75 4.18 4.61 3dloA1 ILE 102 HB 0.03 0.01 -0.33 -0.04 1.89 1.56 3dloA1 ILE 102 HG12 0.03 0.13 -0.01 -0.04 1.49 1.61 3dloA1 ILE 102 HG13 0.04 0.02 0.18 -0.04 1.21 1.40 3dloA1 ILE 102 HG23 0.02 0.02 -0.18 -0.04 0.93 0.76 3dloA1 ILE 102 HD13 0.02 -0.03 -0.10 -0.04 0.88 0.72 3dloA1 GLY 103 H 0.05 0.13 0.22 -0.55 8.43 8.28 3dloA1 GLY 103 HA2 0.02 0.35 0.95 -0.51 4.01 4.83 3dloA1 GLY 103 HA3 0.04 -0.07 0.35 -0.51 4.01 3.82 3dloA1 ILE 104 H 0.02 0.61 0.34 -0.55 8.25 8.67 3dloA1 ILE 104 HA 0.08 0.14 0.80 -0.75 4.18 4.44 3dloA1 ILE 104 HB 0.00 0.05 -0.09 -0.04 1.89 1.81 3dloA1 ILE 104 HG12 0.05 -0.02 -0.20 -0.04 1.49 1.28 3dloA1 ILE 104 HG13 0.13 -0.01 -0.06 -0.04 1.21 1.23 3dloA1 ILE 104 HG23 -0.04 -0.01 -0.19 -0.04 0.93 0.64 3dloA1 ILE 104 HD13 0.11 -0.02 -0.38 -0.04 0.88 0.55 3dloA1 ARG 105 H 0.05 0.76 0.19 -0.55 8.46 8.91 3dloA1 ARG 105 HA 0.01 0.06 0.39 -0.75 4.34 4.06 3dloA1 ARG 105 HB2 0.02 -0.10 -0.38 -0.04 1.90 1.41 3dloA1 ARG 105 HB3 0.01 0.05 -0.06 -0.04 1.80 1.77 3dloA1 ARG 105 HG2 0.03 0.02 -0.02 -0.04 1.67 1.65 3dloA1 ARG 105 HG3 0.04 0.05 0.11 -0.04 1.67 1.83 3dloA1 ARG 105 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 3dloA1 ARG 105 HD3 0.03 -0.20 0.05 -0.04 3.22 3.06 3dloA1 LYS 106 H -0.05 0.28 -0.01 -0.55 8.42 8.09 3dloA1 LYS 106 HA -0.11 -0.00 0.41 -0.75 4.32 3.86 3dloA1 LYS 106 HB2 -0.04 0.00 -0.24 -0.04 1.87 1.55 3dloA1 LYS 106 HB3 -0.03 0.15 0.22 -0.04 1.79 2.09 3dloA1 LYS 106 HG2 -0.04 0.00 -0.11 -0.04 1.46 1.27 3dloA1 LYS 106 HG3 -0.07 -0.06 -0.00 -0.04 1.46 1.29 3dloA1 LYS 106 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.55 3dloA1 LYS 106 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.59 3dloA1 LYS 106 HE2 -0.07 -0.01 -0.02 -0.04 2.99 2.85 3dloA1 LYS 106 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 3dloA1 ARG 107 H -0.02 0.51 0.13 -0.55 8.46 8.53 3dloA1 ARG 107 HA -0.03 0.38 1.10 -0.75 4.34 5.04 3dloA1 ARG 107 HB2 -0.02 -0.03 0.02 -0.04 1.90 1.83 3dloA1 ARG 107 HB3 -0.02 0.05 -0.03 -0.04 1.80 1.76 3dloA1 ARG 107 HG2 -0.03 0.09 -0.20 -0.04 1.67 1.49 3dloA1 ARG 107 HG3 -0.04 0.03 -0.28 -0.04 1.67 1.34 3dloA1 ARG 107 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.07 3dloA1 ARG 107 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 3dloA1 SER 108 H -0.02 0.41 0.14 -0.55 8.46 8.45 3dloA1 SER 108 HA -0.00 0.26 0.89 -0.75 4.49 4.88 3dloA1 SER 108 HB2 0.00 0.04 0.13 -0.04 3.95 4.09 3dloA1 SER 108 HB3 -0.00 0.05 -0.05 -0.04 3.93 3.89 3dloA1 PRO 109 HA -0.00 0.15 0.38 -0.51 4.44 4.45 3dloA1 PRO 109 HB2 -0.00 0.03 -0.03 -0.04 2.28 2.24 3dloA1 PRO 109 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 3dloA1 PRO 109 HG2 0.00 0.04 0.08 -0.04 2.03 2.11 3dloA1 PRO 109 HG3 -0.00 0.07 0.09 -0.04 2.03 2.14 3dloA1 PRO 109 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 3dloA1 PRO 109 HD3 0.00 0.16 0.22 -0.04 3.65 3.98 3dloA1 THR 110 H -0.00 -0.03 -0.46 -0.55 8.28 7.24 3dloA1 THR 110 HA -0.00 0.26 0.80 -0.75 4.39 4.70 3dloA1 THR 110 HB -0.00 0.06 0.16 -0.04 4.32 4.49 3dloA1 THR 110 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.11 3dloA1 GLY 111 H -0.01 0.51 -0.29 -0.55 8.43 8.10 3dloA1 GLY 111 HA2 -0.01 0.09 0.25 -0.51 4.01 3.83 3dloA1 GLY 111 HA3 -0.01 0.12 0.11 -0.51 4.01 3.71 3dloA1 LYS 112 H -0.01 -0.08 -0.41 -0.55 8.42 7.36 3dloA1 LYS 112 HA -0.02 0.12 0.56 -0.75 4.32 4.23 3dloA1 LYS 112 HB2 -0.01 -0.16 -0.01 -0.04 1.87 1.66 3dloA1 LYS 112 HB3 -0.01 0.11 -0.07 -0.04 1.79 1.78 3dloA1 LYS 112 HG2 -0.00 0.01 -0.08 -0.04 1.46 1.35 3dloA1 LYS 112 HG3 -0.00 -0.00 -0.02 -0.04 1.46 1.39 3dloA1 LYS 112 HD2 -0.01 0.01 0.04 -0.04 1.69 1.69 3dloA1 LYS 112 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.67 3dloA1 LYS 112 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3dloA1 LYS 112 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 3dloA1 LEU 113 H -0.03 0.13 0.19 -0.55 8.37 8.10 3dloA1 LEU 113 HA -0.07 0.45 0.85 -0.75 4.35 4.82 3dloA1 LEU 113 HB2 -0.07 -0.06 0.17 -0.04 1.64 1.63 3dloA1 LEU 113 HB3 -0.13 0.00 -0.01 -0.04 1.64 1.46 3dloA1 LEU 113 HG -0.04 -0.00 0.07 -0.04 1.64 1.63 3dloA1 LEU 113 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.85 3dloA1 LEU 113 HD23 -0.07 0.04 0.02 -0.04 0.89 0.84 3dloA1 ILE 114 H -0.10 0.67 0.07 -0.55 8.25 8.34 3dloA1 ILE 114 HA -0.05 0.18 0.82 -0.75 4.18 4.38 3dloA1 ILE 114 HB 0.03 -0.19 -0.14 -0.04 1.89 1.56 3dloA1 ILE 114 HG12 -0.02 0.12 -0.63 -0.04 1.49 0.92 3dloA1 ILE 114 HG13 -0.01 -0.12 -0.57 -0.04 1.21 0.47 3dloA1 ILE 114 HG23 0.00 0.03 -0.49 -0.04 0.93 0.42 3dloA1 ILE 114 HD13 0.01 0.02 -0.28 -0.04 0.88 0.58 3dloA1 PHE 115 H 0.22 0.18 0.10 -0.55 8.34 8.29 3dloA1 PHE 115 HA -0.00 0.15 0.75 -0.75 4.62 4.76 3dloA1 PHE 115 HB2 -0.00 -0.01 0.09 -0.04 3.15 3.19 3dloA1 PHE 115 HB3 -0.00 -0.02 -0.08 -0.04 3.06 2.92 3dloA1 PHE 115 HD2 -0.01 -0.03 -0.02 -0.04 7.28 7.18 3dloA1 PHE 115 HE2 -0.01 0.04 -0.04 -0.04 7.38 7.34 3dloA1 PHE 115 HZ -0.01 0.05 -0.04 -0.04 7.32 7.29 3dloA1 GLY 116 H 0.13 0.05 -0.10 -0.55 8.43 7.97 3dloA1 GLY 116 HA2 0.06 0.08 0.34 -0.51 4.01 3.97 3dloA1 GLY 116 HA3 0.07 0.19 0.69 -0.51 4.01 4.45 3dloA1 SER 117 H 0.03 0.20 0.13 -0.55 8.46 8.27 3dloA1 SER 117 HA 0.02 0.11 0.15 -0.75 4.49 4.02 3dloA1 SER 117 HB2 0.00 0.07 0.04 -0.04 3.95 4.02 3dloA1 SER 117 HB3 0.02 0.05 0.10 -0.04 3.93 4.06 3dloA1 VAL 118 H 0.01 0.07 -0.08 -0.55 8.24 7.69 3dloA1 VAL 118 HA -0.02 0.07 0.43 -0.75 4.13 3.87 3dloA1 VAL 118 HB 0.00 0.01 0.06 -0.04 2.12 2.15 3dloA1 VAL 118 HG13 -0.02 0.02 -0.16 -0.04 0.97 0.76 3dloA1 VAL 118 HG23 -0.02 0.00 0.05 -0.04 0.95 0.94 3dloA1 ALA 119 H 0.03 0.08 -0.26 -0.55 8.40 7.70 3dloA1 ALA 119 HA 0.00 0.06 0.25 -0.75 4.34 3.90 3dloA1 ALA 119 HB3 0.09 0.07 -0.00 -0.04 1.41 1.52 3dloA1 ARG 120 H -0.01 0.46 -0.28 -0.55 8.46 8.07 3dloA1 ARG 120 HA -0.63 0.06 0.44 -0.75 4.34 3.46 3dloA1 ARG 120 HB2 -0.07 -0.10 0.06 -0.04 1.90 1.74 3dloA1 ARG 120 HB3 -0.08 0.12 0.10 -0.04 1.80 1.89 3dloA1 ARG 120 HG2 -0.22 0.04 -0.28 -0.04 1.67 1.17 3dloA1 ARG 120 HG3 -0.46 -0.00 -0.00 -0.04 1.67 1.17 3dloA1 ARG 120 HD2 0.02 -0.10 -0.03 -0.04 3.22 3.07 3dloA1 ARG 120 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.10 3dloA1 ASP 121 H -0.08 0.38 -0.15 -0.55 8.40 8.00 3dloA1 ASP 121 HA -0.09 0.10 0.49 -0.75 4.63 4.37 3dloA1 ASP 121 HB2 -0.04 0.04 0.13 -0.04 2.71 2.80 3dloA1 ASP 121 HB3 -0.04 -0.03 -0.02 -0.04 2.70 2.57 3dloA1 VAL 122 H -0.05 0.60 -0.05 -0.55 8.24 8.19 3dloA1 VAL 122 HA -0.02 0.03 0.53 -0.75 4.13 3.91 3dloA1 VAL 122 HB -0.02 0.04 0.09 -0.04 2.12 2.19 3dloA1 VAL 122 HG13 0.00 0.01 -0.23 -0.04 0.97 0.71 3dloA1 VAL 122 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 3dloA1 ILE 123 H -0.09 0.60 -0.15 -0.55 8.25 8.06 3dloA1 ILE 123 HA -0.04 0.04 0.34 -0.75 4.18 3.77 3dloA1 ILE 123 HB -0.24 0.08 0.13 -0.04 1.89 1.81 3dloA1 ILE 123 HG12 -0.00 -0.03 -0.05 -0.04 1.49 1.37 3dloA1 ILE 123 HG13 -0.04 0.10 0.07 -0.04 1.21 1.30 3dloA1 ILE 123 HG23 -0.06 -0.01 -0.09 -0.04 0.93 0.73 3dloA1 ILE 123 HD13 0.00 -0.06 -0.12 -0.04 0.88 0.66 3dloA1 LEU 124 H -0.11 0.20 -0.35 -0.55 8.37 7.55 3dloA1 LEU 124 HA -0.06 0.12 0.43 -0.75 4.35 4.08 3dloA1 LEU 124 HB2 -0.08 -0.04 0.09 -0.04 1.64 1.57 3dloA1 LEU 124 HB3 -0.06 -0.03 0.01 -0.04 1.64 1.52 3dloA1 LEU 124 HG -0.19 0.09 0.04 -0.04 1.64 1.54 3dloA1 LEU 124 HD13 -0.10 -0.04 -0.04 -0.04 0.93 0.71 3dloA1 LEU 124 HD23 -0.07 0.00 -0.03 -0.04 0.89 0.75 3dloA1 LYS 125 H -0.04 0.44 -0.15 -0.55 8.42 8.11 3dloA1 LYS 125 HA -0.02 0.14 0.64 -0.75 4.32 4.32 3dloA1 LYS 125 HB2 -0.02 0.06 0.05 -0.04 1.87 1.91 3dloA1 LYS 125 HB3 -0.01 -0.09 0.01 -0.04 1.79 1.66 3dloA1 LYS 125 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.36 3dloA1 LYS 125 HG3 -0.03 -0.02 -0.04 -0.04 1.46 1.33 3dloA1 LYS 125 HD2 -0.02 -0.08 -0.11 -0.04 1.69 1.43 3dloA1 LYS 125 HD3 -0.01 -0.05 -0.11 -0.04 1.68 1.47 3dloA1 LYS 125 HE2 -0.01 0.02 -0.03 -0.04 2.99 2.93 3dloA1 LYS 125 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 3dloA1 ALA 126 H -0.02 0.37 -0.21 -0.55 8.40 7.99 3dloA1 ALA 126 HA -0.00 -0.13 0.18 -0.75 4.34 3.63 3dloA1 ALA 126 HB3 -0.00 -0.01 -0.01 -0.04 1.41 1.34 3dloA1 ASN 127 H -0.00 0.03 0.18 -0.55 8.53 8.19 3dloA1 ASN 127 HA -0.01 0.19 0.82 -0.75 4.76 5.00 3dloA1 ASN 127 HB2 -0.01 -0.03 0.13 -0.04 2.88 2.92 3dloA1 ASN 127 HB3 -0.01 0.00 0.09 -0.04 2.79 2.83 3dloA1 ASN 127 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.95 3dloA1 ASN 127 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 3dloA1 LYS 128 H -0.00 -0.09 -0.02 -0.55 8.42 7.75 3dloA1 LYS 128 HA -0.01 0.19 0.27 -0.75 4.32 4.02 3dloA1 LYS 128 HB2 -0.00 -0.13 -0.08 -0.04 1.87 1.61 3dloA1 LYS 128 HB3 -0.01 0.17 -0.13 -0.04 1.79 1.78 3dloA1 LYS 128 HG2 -0.01 -0.21 -0.15 -0.04 1.46 1.04 3dloA1 LYS 128 HG3 -0.02 -0.07 -0.23 -0.04 1.46 1.10 3dloA1 LYS 128 HD2 -0.02 0.56 -0.11 -0.04 1.69 2.08 3dloA1 LYS 128 HD3 -0.02 -0.03 -0.15 -0.04 1.68 1.44 3dloA1 LYS 128 HE2 -0.04 -0.00 -0.09 -0.04 2.99 2.82 3dloA1 LYS 128 HE3 -0.03 0.04 -0.11 -0.04 2.99 2.85 3dloA1 PRO 129 HA 0.00 0.06 0.57 -0.51 4.44 4.57 3dloA1 PRO 129 HB2 0.01 -0.05 0.10 -0.04 2.28 2.30 3dloA1 PRO 129 HB3 0.01 -0.02 0.07 -0.04 2.02 2.04 3dloA1 PRO 129 HG2 -0.00 0.15 0.17 -0.04 2.03 2.30 3dloA1 PRO 129 HG3 0.00 -0.01 0.11 -0.04 2.03 2.08 3dloA1 PRO 129 HD2 -0.01 0.29 0.14 -0.04 3.68 4.07 3dloA1 PRO 129 HD3 -0.01 0.12 0.16 -0.04 3.65 3.89 3dloA1 VAL 130 H 0.01 0.20 0.16 -0.55 8.24 8.06 3dloA1 VAL 130 HA 0.01 0.23 1.01 -0.75 4.13 4.63 3dloA1 VAL 130 HB 0.00 -0.02 0.10 -0.04 2.12 2.16 3dloA1 VAL 130 HG13 0.01 -0.04 -0.25 -0.04 0.97 0.64 3dloA1 VAL 130 HG23 -0.00 0.06 -0.22 -0.04 0.95 0.75 3dloA1 ILE 131 H 0.01 0.86 0.33 -0.55 8.25 8.91 3dloA1 ILE 131 HA -0.02 0.14 0.85 -0.75 4.18 4.38 3dloA1 ILE 131 HB 0.02 -0.04 0.12 -0.04 1.89 1.95 3dloA1 ILE 131 HG12 0.05 0.03 -0.11 -0.04 1.49 1.41 3dloA1 ILE 131 HG13 0.04 -0.01 -0.27 -0.04 1.21 0.93 3dloA1 ILE 131 HG23 -0.17 -0.01 -0.14 -0.04 0.93 0.58 3dloA1 ILE 131 HD13 0.16 0.01 -0.13 -0.04 0.88 0.88 3dloA1 CYS 132 H -0.06 0.22 0.14 -0.55 8.50 8.25 3dloA1 CYS 132 HA -0.02 0.22 0.78 -0.75 4.58 4.81 3dloA1 CYS 132 HB2 -0.00 -0.01 0.12 -0.04 2.97 3.03 3dloA1 CYS 132 HB3 0.04 -0.04 -0.08 -0.04 2.97 2.84 3dloA1 ILE 133 H -0.04 0.71 0.42 -0.55 8.25 8.79 3dloA1 ILE 133 HA -0.15 0.14 0.74 -0.75 4.18 4.16 3dloA1 ILE 133 HB -0.04 -0.01 0.02 -0.04 1.89 1.82 3dloA1 ILE 133 HG12 -0.19 0.06 -0.26 -0.04 1.49 1.06 3dloA1 ILE 133 HG13 -0.13 0.03 -0.09 -0.04 1.21 0.98 3dloA1 ILE 133 HG23 -0.04 -0.01 -0.25 -0.04 0.93 0.59 3dloA1 ILE 133 HD13 -0.86 0.04 -0.20 -0.04 0.88 -0.18 3dloA1 LYS 134 H -0.05 0.19 0.08 -0.55 8.42 8.09 3dloA1 LYS 134 HA -0.01 0.24 0.65 -0.75 4.32 4.45 3dloA1 LYS 134 HB2 -0.03 0.02 0.11 -0.04 1.87 1.93 3dloA1 LYS 134 HB3 -0.02 0.02 0.07 -0.04 1.79 1.82 3dloA1 LYS 134 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.39 3dloA1 LYS 134 HG3 -0.03 0.04 -0.05 -0.04 1.46 1.37 3dloA1 LYS 134 HD2 -0.03 -0.02 -0.25 -0.04 1.69 1.35 3dloA1 LYS 134 HD3 -0.04 -0.19 -0.33 -0.04 1.68 1.08 3dloA1 LYS 134 HE2 -0.05 0.00 -0.05 -0.04 2.99 2.86 3dloA1 LYS 134 HE3 -0.05 -0.02 -0.11 -0.04 2.99 2.78