============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 8 1.000 -6.350 7.590 36.715 -99.200 -91.000 HIS 12 0.900 -7.438 16.256 35.136 -99.200 -91.000 HIS 15 0.900 -7.100 12.658 35.972 -99.200 -91.000 PHE 50 1.000 -12.237 -0.115 40.976 -99.200 -91.000 TYR 60 0.840 -7.238 8.640 27.065 -99.200 -91.000 TYR 65 0.840 -1.714 5.838 24.867 -99.200 -91.000 PHE 67 1.000 -1.863 -0.596 26.543 -99.200 -91.000 TYR 78 0.840 2.203 3.640 52.652 -99.200 -91.000 PHE 86 1.000 5.461 -0.836 41.125 -99.200 -91.000 TYR 88 0.840 11.734 5.505 35.137 -99.200 -91.000 TYR 96 0.840 6.753 15.571 44.100 -99.200 -91.000 TRP 121 1.040 -2.459 18.066 37.088 -99.200 -91.000 TRP6 121 1.020 -3.396 15.953 37.572 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3do8B1 LYS 2 HA 0.09 -0.06 0.27 -0.75 4.32 3.87 3do8B1 LYS 2 HB2 0.09 0.00 0.14 -0.04 1.87 2.07 3do8B1 LYS 2 HB3 0.13 0.05 -0.06 -0.04 1.79 1.88 3do8B1 LYS 2 HG2 0.06 -0.03 0.08 -0.04 1.46 1.52 3do8B1 LYS 2 HG3 0.05 -0.04 0.07 -0.04 1.46 1.50 3do8B1 LYS 2 HD2 0.03 0.02 0.06 -0.04 1.69 1.77 3do8B1 LYS 2 HD3 0.06 0.14 0.11 -0.04 1.68 1.95 3do8B1 LYS 2 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 3do8B1 LYS 2 HE3 0.05 0.04 0.03 -0.04 2.99 3.07 3do8B1 VAL 3 H 0.18 0.25 0.14 -0.55 8.24 8.26 3do8B1 VAL 3 HA 0.14 0.27 1.05 -0.75 4.13 4.83 3do8B1 VAL 3 HB 0.08 -0.01 0.05 -0.04 2.12 2.19 3do8B1 VAL 3 HG13 0.04 -0.04 -0.23 -0.04 0.97 0.70 3do8B1 VAL 3 HG23 0.16 0.01 -0.29 -0.04 0.95 0.79 3do8B1 ALA 4 H -0.20 0.62 0.42 -0.55 8.40 8.70 3do8B1 ALA 4 HA -0.41 0.16 0.91 -0.75 4.34 4.25 3do8B1 ALA 4 HB3 -1.06 -0.02 0.09 -0.04 1.41 0.37 3do8B1 LEU 5 H -0.07 0.35 0.24 -0.55 8.37 8.35 3do8B1 LEU 5 HA -0.00 0.27 0.88 -0.75 4.35 4.75 3do8B1 LEU 5 HB2 0.04 0.04 -0.11 -0.04 1.64 1.57 3do8B1 LEU 5 HB3 0.05 0.06 0.07 -0.04 1.64 1.78 3do8B1 LEU 5 HG 0.23 -0.05 -0.32 -0.04 1.64 1.46 3do8B1 LEU 5 HD13 0.13 -0.02 0.00 -0.04 0.93 0.99 3do8B1 LEU 5 HD23 0.12 0.00 -0.14 -0.04 0.89 0.83 3do8B1 GLY 6 H 0.02 0.31 0.24 -0.55 8.43 8.46 3do8B1 GLY 6 HA2 0.13 0.32 0.93 -0.51 4.01 4.88 3do8B1 GLY 6 HA3 0.03 -0.03 0.27 -0.51 4.01 3.76 3do8B1 GLY 7 H 0.09 0.50 0.25 -0.55 8.43 8.72 3do8B1 GLY 7 HA2 -0.21 0.03 0.28 -0.51 4.01 3.60 3do8B1 GLY 7 HA3 -0.85 0.05 0.51 -0.51 4.01 3.21 3do8B1 THR 8 H -0.28 0.09 0.17 -0.55 8.28 7.72 3do8B1 THR 8 HA 0.02 0.11 0.77 -0.75 4.39 4.54 3do8B1 THR 8 HB -0.04 -0.02 0.13 -0.04 4.32 4.36 3do8B1 THR 8 HG23 0.02 0.02 -0.07 -0.04 1.22 1.15 3do8B1 PHE 9 H -0.52 -0.01 0.07 -0.55 8.34 7.33 3do8B1 PHE 9 HA -1.08 -0.01 0.21 -0.75 4.62 2.99 3do8B1 PHE 9 HB2 -0.20 0.21 -0.21 -0.04 3.15 2.91 3do8B1 PHE 9 HB3 -0.33 -0.01 0.07 -0.04 3.06 2.75 3do8B1 PHE 9 HD2 -0.34 0.02 -0.27 -0.04 7.28 6.65 3do8B1 PHE 9 HE2 0.00 0.16 -0.10 -0.04 7.38 7.40 3do8B1 PHE 9 HZ 0.01 0.04 -0.27 -0.04 7.32 7.06 3do8B1 GLU 10 H -0.03 0.05 -0.21 -0.55 8.60 7.87 3do8B1 GLU 10 HA -0.00 0.09 0.79 -0.75 4.29 4.41 3do8B1 GLU 10 HB2 0.01 0.09 -0.15 -0.04 2.09 2.01 3do8B1 GLU 10 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.91 3do8B1 GLU 10 HG2 0.02 0.08 -0.30 -0.04 2.34 2.10 3do8B1 GLU 10 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 3do8B1 PRO 11 HA 0.00 0.12 0.32 -0.51 4.44 4.37 3do8B1 PRO 11 HB2 0.01 0.08 -0.11 -0.04 2.28 2.22 3do8B1 PRO 11 HB3 0.01 0.06 0.07 -0.04 2.02 2.11 3do8B1 PRO 11 HG2 0.07 -0.04 -0.10 -0.04 2.03 1.92 3do8B1 PRO 11 HG3 0.02 0.07 0.02 -0.04 2.03 2.11 3do8B1 PRO 11 HD2 0.08 0.12 0.51 -0.04 3.68 4.34 3do8B1 PRO 11 HD3 0.03 0.11 0.02 -0.04 3.65 3.76 3do8B1 LEU 12 H -0.02 0.19 0.03 -0.55 8.37 8.02 3do8B1 LEU 12 HA 0.01 0.01 0.59 -0.75 4.35 4.20 3do8B1 LEU 12 HB2 -0.09 0.12 0.06 -0.04 1.64 1.68 3do8B1 LEU 12 HB3 -0.09 0.00 0.16 -0.04 1.64 1.67 3do8B1 LEU 12 HG -0.23 0.00 -0.20 -0.04 1.64 1.18 3do8B1 LEU 12 HD13 -0.12 -0.01 -0.08 -0.04 0.93 0.68 3do8B1 LEU 12 HD23 -0.23 0.01 -0.11 -0.04 0.89 0.52 3do8B1 HIS 13 H -0.12 0.10 0.10 -0.55 8.41 7.94 3do8B1 HIS 13 HA -0.09 0.30 0.68 -0.75 4.63 4.77 3do8B1 HIS 13 HB2 -0.24 -0.06 0.14 -0.04 3.26 3.05 3do8B1 HIS 13 HB3 -0.15 0.11 -0.12 -0.04 3.20 3.00 3do8B1 HIS 13 HD2 -0.29 0.14 -0.03 -0.04 6.97 6.74 3do8B1 HIS 13 HE1 -2.87 -0.01 -0.03 -0.04 7.75 4.80 3do8B1 GLU 14 H -0.02 0.24 0.15 -0.55 8.60 8.42 3do8B1 GLU 14 HA 0.00 0.13 0.28 -0.75 4.29 3.94 3do8B1 GLU 14 HB2 -0.03 0.06 0.12 -0.04 2.09 2.21 3do8B1 GLU 14 HB3 -0.08 0.03 0.10 -0.04 1.99 2.00 3do8B1 GLU 14 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.35 3do8B1 GLU 14 HG3 0.02 -0.01 -0.15 -0.04 2.34 2.15 3do8B1 GLY 15 H -0.09 0.10 -0.15 -0.55 8.43 7.74 3do8B1 GLY 15 HA2 0.21 0.15 0.49 -0.51 4.01 4.35 3do8B1 GLY 15 HA3 -0.32 0.04 0.29 -0.51 4.01 3.51 3do8B1 HIS 16 H -0.23 0.11 -0.23 -0.55 8.41 7.52 3do8B1 HIS 16 HA 0.34 0.03 0.43 -0.75 4.63 4.68 3do8B1 HIS 16 HB2 -0.12 0.19 0.03 -0.04 3.26 3.32 3do8B1 HIS 16 HB3 0.26 0.05 -0.04 -0.04 3.20 3.43 3do8B1 HIS 16 HD2 0.14 0.04 0.01 -0.04 6.97 7.11 3do8B1 HIS 16 HE1 -0.42 0.21 -0.08 -0.04 7.75 7.42 3do8B1 LYS 17 H 0.09 0.34 -0.31 -0.55 8.42 7.98 3do8B1 LYS 17 HA 0.08 0.06 0.39 -0.75 4.32 4.10 3do8B1 LYS 17 HB2 0.04 0.06 0.10 -0.04 1.87 2.02 3do8B1 LYS 17 HB3 0.12 0.03 -0.01 -0.04 1.79 1.88 3do8B1 LYS 17 HG2 -0.82 0.01 -0.09 -0.04 1.46 0.52 3do8B1 LYS 17 HG3 -0.20 0.08 -0.16 -0.04 1.46 1.13 3do8B1 LYS 17 HD2 -0.07 -0.09 -0.17 -0.04 1.69 1.32 3do8B1 LYS 17 HD3 -0.05 0.03 -0.07 -0.04 1.68 1.54 3do8B1 LYS 17 HE2 -0.64 0.01 -0.09 -0.04 2.99 2.23 3do8B1 LYS 17 HE3 -0.25 0.06 -0.22 -0.04 2.99 2.53 3do8B1 LYS 18 H 0.16 0.52 -0.13 -0.55 8.42 8.42 3do8B1 LYS 18 HA 0.14 0.06 0.46 -0.75 4.32 4.23 3do8B1 LYS 18 HB2 0.19 0.06 0.13 -0.04 1.87 2.22 3do8B1 LYS 18 HB3 0.12 -0.03 -0.01 -0.04 1.79 1.83 3do8B1 LYS 18 HG2 0.10 0.15 0.04 -0.04 1.46 1.71 3do8B1 LYS 18 HG3 0.10 -0.01 -0.01 -0.04 1.46 1.50 3do8B1 LYS 18 HD2 0.10 -0.02 -0.08 -0.04 1.69 1.64 3do8B1 LYS 18 HD3 0.07 -0.00 -0.03 -0.04 1.68 1.68 3do8B1 LYS 18 HE2 0.07 0.00 -0.01 -0.04 2.99 3.01 3do8B1 LYS 18 HE3 0.09 -0.04 0.04 -0.04 2.99 3.04 3do8B1 LEU 19 H 0.26 0.51 -0.16 -0.55 8.37 8.43 3do8B1 LEU 19 HA 0.11 0.00 0.36 -0.75 4.35 4.07 3do8B1 LEU 19 HB2 0.27 0.01 0.09 -0.04 1.64 1.97 3do8B1 LEU 19 HB3 0.32 0.13 0.14 -0.04 1.64 2.19 3do8B1 LEU 19 HG 0.15 0.03 -0.23 -0.04 1.64 1.55 3do8B1 LEU 19 HD13 0.00 -0.01 -0.28 -0.04 0.93 0.60 3do8B1 LEU 19 HD23 0.24 -0.01 -0.04 -0.04 0.89 1.03 3do8B1 ILE 20 H 0.21 0.66 -0.16 -0.55 8.25 8.41 3do8B1 ILE 20 HA 0.09 -0.00 0.35 -0.75 4.18 3.86 3do8B1 ILE 20 HB 0.22 0.09 0.11 -0.04 1.89 2.27 3do8B1 ILE 20 HG12 0.03 -0.03 -0.06 -0.04 1.49 1.40 3do8B1 ILE 20 HG13 0.23 0.03 0.01 -0.04 1.21 1.43 3do8B1 ILE 20 HG23 0.05 -0.00 -0.16 -0.04 0.93 0.78 3do8B1 ILE 20 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.65 3do8B1 ASP 21 H 0.18 0.55 -0.22 -0.55 8.40 8.36 3do8B1 ASP 21 HA 0.14 0.02 0.32 -0.75 4.63 4.35 3do8B1 ASP 21 HB2 0.24 0.08 0.12 -0.04 2.71 3.11 3do8B1 ASP 21 HB3 0.14 0.05 0.13 -0.04 2.70 2.98 3do8B1 VAL 22 H 0.08 0.60 -0.08 -0.55 8.24 8.28 3do8B1 VAL 22 HA 0.02 0.02 0.44 -0.75 4.13 3.85 3do8B1 VAL 22 HB 0.03 0.07 0.11 -0.04 2.12 2.29 3do8B1 VAL 22 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.72 3do8B1 VAL 22 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 3do8B1 ALA 23 H 0.04 0.64 -0.14 -0.55 8.40 8.38 3do8B1 ALA 23 HA 0.01 -0.02 0.31 -0.75 4.34 3.88 3do8B1 ALA 23 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 3do8B1 ILE 24 H -0.04 0.63 -0.16 -0.55 8.25 8.13 3do8B1 ILE 24 HA -0.01 0.07 0.44 -0.75 4.18 3.93 3do8B1 ILE 24 HB -0.29 0.07 0.08 -0.04 1.89 1.71 3do8B1 ILE 24 HG12 0.06 0.02 -0.08 -0.04 1.49 1.44 3do8B1 ILE 24 HG13 -0.12 0.06 -0.00 -0.04 1.21 1.10 3do8B1 ILE 24 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.66 3do8B1 ILE 24 HD13 -0.69 -0.02 -0.10 -0.04 0.88 0.02 3do8B1 LYS 25 H 0.01 0.60 -0.09 -0.55 8.42 8.38 3do8B1 LYS 25 HA 0.03 0.02 0.51 -0.75 4.32 4.12 3do8B1 LYS 25 HB2 0.02 0.07 0.16 -0.04 1.87 2.08 3do8B1 LYS 25 HB3 0.02 -0.06 0.03 -0.04 1.79 1.74 3do8B1 LYS 25 HG2 0.07 -0.04 0.03 -0.04 1.46 1.47 3do8B1 LYS 25 HG3 0.08 0.04 0.06 -0.04 1.46 1.60 3do8B1 LYS 25 HD2 0.08 0.01 -0.13 -0.04 1.69 1.60 3do8B1 LYS 25 HD3 0.05 -0.05 -0.03 -0.04 1.68 1.61 3do8B1 LYS 25 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.00 3do8B1 LYS 25 HE3 0.14 0.01 -0.02 -0.04 2.99 3.09 3do8B1 LEU 26 H -0.01 0.48 -0.25 -0.55 8.37 8.05 3do8B1 LEU 26 HA 0.00 0.07 0.58 -0.75 4.35 4.25 3do8B1 LEU 26 HB2 -0.02 0.06 0.05 -0.04 1.64 1.69 3do8B1 LEU 26 HB3 -0.01 -0.06 -0.04 -0.04 1.64 1.49 3do8B1 LEU 26 HG -0.11 0.16 -0.01 -0.04 1.64 1.64 3do8B1 LEU 26 HD13 -0.43 -0.04 -0.12 -0.04 0.93 0.31 3do8B1 LEU 26 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.53 3do8B1 GLY 27 H 0.02 0.38 -0.09 -0.55 8.43 8.19 3do8B1 GLY 27 HA2 0.07 0.11 0.71 -0.51 4.01 4.39 3do8B1 GLY 27 HA3 0.05 -0.04 0.27 -0.51 4.01 3.79 3do8B1 GLY 28 H -0.00 0.62 0.10 -0.55 8.43 8.59 3do8B1 GLY 28 HA2 -0.06 0.13 0.37 -0.51 4.01 3.93 3do8B1 GLY 28 HA3 -0.06 0.01 0.53 -0.51 4.01 3.98 3do8B1 ARG 29 H -0.23 0.20 0.20 -0.55 8.46 8.08 3do8B1 ARG 29 HA -1.46 0.10 0.16 -0.75 4.34 2.39 3do8B1 ARG 29 HB2 -0.35 -0.01 0.09 -0.04 1.90 1.59 3do8B1 ARG 29 HB3 -0.85 0.03 0.09 -0.04 1.80 1.03 3do8B1 ARG 29 HG2 -0.73 0.05 -0.06 -0.04 1.67 0.89 3do8B1 ARG 29 HG3 -0.28 -0.08 0.05 -0.04 1.67 1.33 3do8B1 ARG 29 HD2 -0.05 0.03 -0.00 -0.04 3.22 3.15 3do8B1 ARG 29 HD3 -0.13 -0.03 0.01 -0.04 3.22 3.03 3do8B1 ASP 30 H -0.16 -0.01 -0.58 -0.55 8.40 7.09 3do8B1 ASP 30 HA -0.06 -0.01 0.41 -0.75 4.63 4.22 3do8B1 ASP 30 HB2 -0.05 -0.00 0.02 -0.04 2.71 2.64 3do8B1 ASP 30 HB3 0.00 0.04 -0.23 -0.04 2.70 2.47 3do8B1 ILE 31 H 0.00 0.34 -0.25 -0.55 8.25 7.79 3do8B1 ILE 31 HA 0.07 0.00 0.08 -0.75 4.18 3.58 3do8B1 ILE 31 HB 0.07 0.04 -0.13 -0.04 1.89 1.83 3do8B1 ILE 31 HG12 0.13 0.25 -0.05 -0.04 1.49 1.78 3do8B1 ILE 31 HG13 0.18 -0.07 -0.14 -0.04 1.21 1.13 3do8B1 ILE 31 HG23 0.05 0.06 -0.11 -0.04 0.93 0.89 3do8B1 ILE 31 HD13 0.07 -0.03 -0.23 -0.04 0.88 0.64 3do8B1 THR 32 H 0.10 0.17 0.21 -0.55 8.28 8.21 3do8B1 THR 32 HA 0.08 0.31 0.96 -0.75 4.39 4.97 3do8B1 THR 32 HB 0.08 -0.04 -0.11 -0.04 4.32 4.21 3do8B1 THR 32 HG23 0.08 0.01 -0.02 -0.04 1.22 1.25 3do8B1 ILE 33 H 0.05 0.84 0.28 -0.55 8.25 8.87 3do8B1 ILE 33 HA 0.06 0.17 0.93 -0.75 4.18 4.58 3do8B1 ILE 33 HB -0.05 -0.01 0.00 -0.04 1.89 1.79 3do8B1 ILE 33 HG12 0.02 -0.00 -0.17 -0.04 1.49 1.30 3do8B1 ILE 33 HG13 0.02 0.03 -0.28 -0.04 1.21 0.94 3do8B1 ILE 33 HG23 -0.04 -0.02 -0.26 -0.04 0.93 0.57 3do8B1 ILE 33 HD13 -0.11 -0.01 -0.14 -0.04 0.88 0.59 3do8B1 GLY 34 H 0.10 0.72 0.41 -0.55 8.43 9.11 3do8B1 GLY 34 HA2 0.12 0.23 0.87 -0.51 4.01 4.73 3do8B1 GLY 34 HA3 0.10 -0.07 0.39 -0.51 4.01 3.92 3do8B1 VAL 35 H 0.22 0.65 0.34 -0.55 8.24 8.90 3do8B1 VAL 35 HA 0.29 0.33 0.97 -0.75 4.13 4.97 3do8B1 VAL 35 HB 0.18 -0.06 0.02 -0.04 2.12 2.22 3do8B1 VAL 35 HG13 0.09 0.03 -0.11 -0.04 0.97 0.93 3do8B1 VAL 35 HG23 0.00 0.01 -0.27 -0.04 0.95 0.65 3do8B1 THR 36 H 0.14 0.48 0.23 -0.55 8.28 8.58 3do8B1 THR 36 HA 0.09 0.02 0.46 -0.75 4.39 4.21 3do8B1 THR 36 HB 0.05 -0.02 -0.02 -0.04 4.32 4.29 3do8B1 THR 36 HG23 0.02 0.02 -0.18 -0.04 1.22 1.03 3do8B1 SER 37 H 0.03 0.61 0.35 -0.55 8.46 8.90 3do8B1 SER 37 HA -0.04 0.08 0.63 -0.75 4.49 4.40 3do8B1 SER 37 HB2 -0.07 -0.05 0.20 -0.04 3.95 3.99 3do8B1 SER 37 HB3 -0.08 0.14 0.14 -0.04 3.93 4.08 3do8B1 ASP 38 H 0.03 0.14 0.21 -0.55 8.40 8.23 3do8B1 ASP 38 HA 0.07 0.15 0.43 -0.75 4.63 4.52 3do8B1 ASP 38 HB2 0.03 -0.02 0.16 -0.04 2.71 2.84 3do8B1 ASP 38 HB3 0.04 0.12 0.01 -0.04 2.70 2.82 3do8B1 ARG 39 H 0.01 0.05 -0.10 -0.55 8.46 7.86 3do8B1 ARG 39 HA 0.01 0.13 0.42 -0.75 4.34 4.15 3do8B1 ARG 39 HB2 -0.00 -0.00 0.11 -0.04 1.90 1.97 3do8B1 ARG 39 HB3 -0.00 -0.04 0.07 -0.04 1.80 1.78 3do8B1 ARG 39 HG2 0.00 0.03 -0.18 -0.04 1.67 1.48 3do8B1 ARG 39 HG3 0.00 0.03 0.02 -0.04 1.67 1.68 3do8B1 ARG 39 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.21 3do8B1 ARG 39 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 3do8B1 MET 40 H 0.01 0.03 -0.20 -0.55 8.47 7.76 3do8B1 MET 40 HA 0.00 0.10 0.44 -0.75 4.52 4.31 3do8B1 MET 40 HB2 0.02 -0.01 0.07 -0.04 2.15 2.20 3do8B1 MET 40 HB3 0.00 0.01 -0.08 -0.04 2.03 1.93 3do8B1 MET 40 HG2 -0.00 -0.05 -0.03 -0.04 2.63 2.50 3do8B1 MET 40 HG3 0.00 0.05 -0.13 -0.04 2.56 2.44 3do8B1 MET 40 HE3 -0.02 0.01 -0.36 -0.04 2.10 1.69 3do8B1 ALA 41 H 0.04 0.57 -0.21 -0.55 8.40 8.25 3do8B1 ALA 41 HA 0.02 -0.03 0.45 -0.75 4.34 4.03 3do8B1 ALA 41 HB3 0.05 0.01 0.06 -0.04 1.41 1.49 3do8B1 ARG 42 H 0.02 0.50 -0.16 -0.55 8.46 8.27 3do8B1 ARG 42 HA 0.02 0.27 0.59 -0.75 4.34 4.46 3do8B1 ARG 42 HB2 0.02 0.07 0.18 -0.04 1.90 2.12 3do8B1 ARG 42 HB3 0.01 -0.02 0.09 -0.04 1.80 1.84 3do8B1 ARG 42 HG2 0.02 -0.01 0.14 -0.04 1.67 1.78 3do8B1 ARG 42 HG3 0.02 -0.03 0.07 -0.04 1.67 1.70 3do8B1 ARG 42 HD2 0.01 -0.01 0.02 -0.04 3.22 3.20 3do8B1 ARG 42 HD3 0.02 0.01 0.01 -0.04 3.22 3.21 3do8B1 ALA 43 H 0.01 0.31 -0.26 -0.55 8.40 7.91 3do8B1 ALA 43 HA 0.01 0.05 0.58 -0.75 4.34 4.22 3do8B1 ALA 43 HB3 -0.00 0.01 0.08 -0.04 1.41 1.46 3do8B1 ARG 44 H 0.01 0.26 -0.26 -0.55 8.46 7.92 3do8B1 ARG 44 HA 0.01 0.12 0.67 -0.75 4.34 4.38 3do8B1 ARG 44 HB2 0.01 0.05 0.13 -0.04 1.90 2.06 3do8B1 ARG 44 HB3 0.02 -0.09 0.07 -0.04 1.80 1.76 3do8B1 ARG 44 HG2 -0.00 0.01 -0.09 -0.04 1.67 1.55 3do8B1 ARG 44 HG3 -0.00 0.17 0.02 -0.04 1.67 1.81 3do8B1 ARG 44 HD2 -0.01 -0.08 -0.04 -0.04 3.22 3.05 3do8B1 ARG 44 HD3 -0.00 -0.00 0.01 -0.04 3.22 3.18 3do8B1 ILE 45 H 0.02 0.47 0.13 -0.55 8.25 8.32 3do8B1 ILE 45 HA 0.02 0.12 0.68 -0.75 4.18 4.24 3do8B1 ILE 45 HB 0.03 -0.07 -0.21 -0.04 1.89 1.61 3do8B1 ILE 45 HG12 0.04 0.00 -0.00 -0.04 1.49 1.49 3do8B1 ILE 45 HG13 0.03 -0.06 0.13 -0.04 1.21 1.27 3do8B1 ILE 45 HG23 0.03 -0.01 -0.33 -0.04 0.93 0.58 3do8B1 ILE 45 HD13 0.05 0.07 0.04 -0.04 0.88 1.01 3do8B1 ARG 46 H 0.02 0.14 0.06 -0.55 8.46 8.13 3do8B1 ARG 46 HA 0.01 0.17 0.66 -0.75 4.34 4.44 3do8B1 ARG 46 HB2 0.01 -0.03 0.20 -0.04 1.90 2.03 3do8B1 ARG 46 HB3 0.01 0.02 0.11 -0.04 1.80 1.90 3do8B1 ARG 46 HG2 0.01 0.05 0.02 -0.04 1.67 1.71 3do8B1 ARG 46 HG3 0.01 -0.02 0.02 -0.04 1.67 1.64 3do8B1 ARG 46 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 3do8B1 ARG 46 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 3do8B1 SER 47 H 0.02 0.48 -0.16 -0.55 8.46 8.26 3do8B1 SER 47 HA 0.02 0.00 0.32 -0.75 4.49 4.08 3do8B1 SER 47 HB2 0.03 0.01 -0.12 -0.04 3.95 3.82 3do8B1 SER 47 HB3 0.03 0.06 -0.08 -0.04 3.93 3.90 3do8B1 VAL 48 H 0.02 0.07 0.16 -0.55 8.24 7.93 3do8B1 VAL 48 HA 0.02 0.23 0.85 -0.75 4.13 4.48 3do8B1 VAL 48 HB 0.01 -0.01 0.13 -0.04 2.12 2.21 3do8B1 VAL 48 HG13 0.01 0.05 -0.19 -0.04 0.97 0.80 3do8B1 VAL 48 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.86 3do8B1 LEU 49 H 0.02 0.04 0.02 -0.55 8.37 7.91 3do8B1 LEU 49 HA 0.01 0.25 0.91 -0.75 4.35 4.77 3do8B1 LEU 49 HB2 0.01 -0.02 0.07 -0.04 1.64 1.65 3do8B1 LEU 49 HB3 -0.00 0.02 -0.03 -0.04 1.64 1.58 3do8B1 LEU 49 HG 0.00 -0.10 -0.05 -0.04 1.64 1.45 3do8B1 LEU 49 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 3do8B1 LEU 49 HD23 -0.00 0.04 -0.08 -0.04 0.89 0.81 3do8B1 PRO 50 HA 0.07 0.07 0.49 -0.51 4.44 4.56 3do8B1 PRO 50 HB2 0.04 -0.17 0.03 -0.04 2.28 2.14 3do8B1 PRO 50 HB3 0.06 0.06 0.13 -0.04 2.02 2.22 3do8B1 PRO 50 HG2 0.02 0.07 0.09 -0.04 2.03 2.17 3do8B1 PRO 50 HG3 0.03 0.12 0.08 -0.04 2.03 2.21 3do8B1 PRO 50 HD2 0.01 0.06 0.23 -0.04 3.68 3.94 3do8B1 PRO 50 HD3 0.02 0.37 0.22 -0.04 3.65 4.22 3do8B1 PHE 51 H 0.20 0.12 0.18 -0.55 8.34 8.29 3do8B1 PHE 51 HA 0.02 0.19 0.44 -0.75 4.62 4.52 3do8B1 PHE 51 HB2 0.02 -0.01 0.18 -0.04 3.15 3.30 3do8B1 PHE 51 HB3 0.01 -0.07 0.16 -0.04 3.06 3.12 3do8B1 PHE 51 HD2 0.02 0.14 -0.15 -0.04 7.28 7.24 3do8B1 PHE 51 HE2 0.02 0.11 -0.09 -0.04 7.38 7.39 3do8B1 PHE 51 HZ 0.02 0.03 -0.20 -0.04 7.32 7.12 3do8B1 ALA 52 H 0.16 0.08 -0.17 -0.55 8.40 7.92 3do8B1 ALA 52 HA -0.21 0.09 0.34 -0.75 4.34 3.81 3do8B1 ALA 52 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 3do8B1 ILE 53 H -0.03 0.13 -0.35 -0.55 8.25 7.45 3do8B1 ILE 53 HA -0.06 0.07 0.44 -0.75 4.18 3.87 3do8B1 ILE 53 HB -0.02 0.11 0.08 -0.04 1.89 2.02 3do8B1 ILE 53 HG12 -0.00 -0.10 0.03 -0.04 1.49 1.38 3do8B1 ILE 53 HG13 -0.01 0.05 0.05 -0.04 1.21 1.26 3do8B1 ILE 53 HG23 -0.03 0.01 -0.11 -0.04 0.93 0.77 3do8B1 ILE 53 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.81 3do8B1 ARG 54 H -0.09 0.51 -0.09 -0.55 8.46 8.24 3do8B1 ARG 54 HA -0.07 0.03 0.48 -0.75 4.34 4.02 3do8B1 ARG 54 HB2 -0.08 0.02 0.08 -0.04 1.90 1.88 3do8B1 ARG 54 HB3 -0.01 0.10 -0.00 -0.04 1.80 1.85 3do8B1 ARG 54 HG2 -0.01 -0.02 -0.06 -0.04 1.67 1.53 3do8B1 ARG 54 HG3 -0.02 -0.04 -0.12 -0.04 1.67 1.46 3do8B1 ARG 54 HD2 0.03 0.30 -0.07 -0.04 3.22 3.45 3do8B1 ARG 54 HD3 0.02 -0.17 -0.08 -0.04 3.22 2.94 3do8B1 ALA 55 H -0.39 0.68 -0.12 -0.55 8.40 8.02 3do8B1 ALA 55 HA -0.27 0.03 0.36 -0.75 4.34 3.70 3do8B1 ALA 55 HB3 -0.58 0.01 0.02 -0.04 1.41 0.81 3do8B1 GLU 56 H -0.17 0.52 -0.16 -0.55 8.60 8.25 3do8B1 GLU 56 HA -0.09 0.03 0.52 -0.75 4.29 3.99 3do8B1 GLU 56 HB2 -0.07 0.08 0.18 -0.04 2.09 2.23 3do8B1 GLU 56 HB3 -0.05 -0.04 0.04 -0.04 1.99 1.90 3do8B1 GLU 56 HG2 -0.08 0.09 0.10 -0.04 2.34 2.41 3do8B1 GLU 56 HG3 -0.04 -0.05 0.03 -0.04 2.34 2.23 3do8B1 ASN 57 H -0.10 0.55 -0.20 -0.55 8.53 8.23 3do8B1 ASN 57 HA -0.04 -0.00 0.43 -0.75 4.76 4.39 3do8B1 ASN 57 HB2 -0.08 0.15 0.21 -0.04 2.88 3.12 3do8B1 ASN 57 HB3 -0.06 -0.08 0.05 -0.04 2.79 2.66 3do8B1 ASN 57 HD21 -0.03 -0.07 -0.05 -0.04 7.03 6.84 3do8B1 ASN 57 HD22 -0.04 -0.01 -0.00 -0.04 7.74 7.64 3do8B1 VAL 58 H -0.17 0.54 -0.17 -0.55 8.24 7.89 3do8B1 VAL 58 HA -0.15 -0.02 0.38 -0.75 4.13 3.59 3do8B1 VAL 58 HB -0.30 0.14 0.11 -0.04 2.12 2.03 3do8B1 VAL 58 HG13 -0.37 -0.01 -0.18 -0.04 0.97 0.37 3do8B1 VAL 58 HG23 -0.70 0.02 -0.04 -0.04 0.95 0.20 3do8B1 LYS 59 H -0.12 0.57 -0.09 -0.55 8.42 8.22 3do8B1 LYS 59 HA -0.12 0.05 0.39 -0.75 4.32 3.88 3do8B1 LYS 59 HB2 -0.09 0.10 0.13 -0.04 1.87 1.97 3do8B1 LYS 59 HB3 -0.07 0.01 0.16 -0.04 1.79 1.84 3do8B1 LYS 59 HG2 -0.06 -0.06 -0.04 -0.04 1.46 1.26 3do8B1 LYS 59 HG3 -0.06 0.13 0.05 -0.04 1.46 1.54 3do8B1 LYS 59 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 3do8B1 LYS 59 HD3 -0.05 -0.04 -0.00 -0.04 1.68 1.54 3do8B1 LYS 59 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 3do8B1 LYS 59 HE3 -0.01 0.05 -0.03 -0.04 2.99 2.96 3do8B1 ARG 60 H -0.05 0.68 -0.08 -0.55 8.46 8.45 3do8B1 ARG 60 HA -0.06 0.02 0.41 -0.75 4.34 3.97 3do8B1 ARG 60 HB2 -0.02 0.08 0.12 -0.04 1.90 2.04 3do8B1 ARG 60 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 3do8B1 ARG 60 HG2 -0.03 -0.04 0.01 -0.04 1.67 1.57 3do8B1 ARG 60 HG3 -0.04 0.14 0.08 -0.04 1.67 1.81 3do8B1 ARG 60 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.14 3do8B1 ARG 60 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.11 3do8B1 TYR 61 H 0.07 0.49 -0.22 -0.55 8.29 8.08 3do8B1 TYR 61 HA -0.04 -0.01 0.47 -0.75 4.56 4.22 3do8B1 TYR 61 HB2 -0.05 -0.00 0.12 -0.04 3.06 3.08 3do8B1 TYR 61 HB3 -0.08 0.13 0.18 -0.04 2.98 3.17 3do8B1 TYR 61 HD2 -0.02 0.03 -0.06 -0.04 7.15 7.06 3do8B1 TYR 61 HE2 0.08 -0.00 -0.07 -0.04 6.85 6.82 3do8B1 VAL 62 H -0.06 0.59 -0.11 -0.55 8.24 8.12 3do8B1 VAL 62 HA -0.15 -0.04 0.39 -0.75 4.13 3.58 3do8B1 VAL 62 HB -0.26 0.12 0.18 -0.04 2.12 2.12 3do8B1 VAL 62 HG13 -0.73 0.04 -0.08 -0.04 0.97 0.16 3do8B1 VAL 62 HG23 -0.06 0.00 -0.01 -0.04 0.95 0.85 3do8B1 MET 63 H -0.17 0.52 -0.11 -0.55 8.47 8.16 3do8B1 MET 63 HA -0.15 -0.03 0.39 -0.75 4.52 3.98 3do8B1 MET 63 HB2 -0.10 0.05 -0.04 -0.04 2.15 2.01 3do8B1 MET 63 HB3 -0.09 0.04 0.12 -0.04 2.03 2.06 3do8B1 MET 63 HG2 -0.04 -0.05 -0.11 -0.04 2.63 2.40 3do8B1 MET 63 HG3 -0.05 0.01 -0.24 -0.04 2.56 2.24 3do8B1 MET 63 HE3 -0.01 -0.00 -0.33 -0.04 2.10 1.71 3do8B1 ARG 64 H -0.14 0.62 -0.08 -0.55 8.46 8.31 3do8B1 ARG 64 HA -0.09 -0.02 0.37 -0.75 4.34 3.84 3do8B1 ARG 64 HB2 -0.18 0.09 0.18 -0.04 1.90 1.95 3do8B1 ARG 64 HB3 -0.11 -0.07 0.01 -0.04 1.80 1.59 3do8B1 ARG 64 HG2 -0.05 -0.06 0.04 -0.04 1.67 1.56 3do8B1 ARG 64 HG3 -0.06 0.23 0.09 -0.04 1.67 1.89 3do8B1 ARG 64 HD2 -0.03 -0.03 -0.00 -0.04 3.22 3.13 3do8B1 ARG 64 HD3 -0.01 -0.06 -0.02 -0.04 3.22 3.09 3do8B1 LYS 65 H -0.38 0.51 -0.17 -0.55 8.42 7.83 3do8B1 LYS 65 HA -0.32 0.07 0.41 -0.75 4.32 3.72 3do8B1 LYS 65 HB2 -0.66 -0.06 0.05 -0.04 1.87 1.15 3do8B1 LYS 65 HB3 -0.69 0.04 0.07 -0.04 1.79 1.17 3do8B1 LYS 65 HG2 -1.75 0.01 -0.21 -0.04 1.46 -0.52 3do8B1 LYS 65 HG3 -0.53 -0.01 0.07 -0.04 1.46 0.94 3do8B1 LYS 65 HD2 -0.11 -0.04 -0.03 -0.04 1.69 1.47 3do8B1 LYS 65 HD3 -0.06 -0.02 -0.06 -0.04 1.68 1.50 3do8B1 LYS 65 HE2 -0.23 0.02 -0.04 -0.04 2.99 2.71 3do8B1 LYS 65 HE3 -0.13 -0.00 -0.02 -0.04 2.99 2.80 3do8B1 TYR 66 H -0.11 0.60 0.04 -0.55 8.29 8.27 3do8B1 TYR 66 HA -0.00 0.18 0.94 -0.75 4.56 4.92 3do8B1 TYR 66 HB2 -0.23 0.11 0.03 -0.04 3.06 2.93 3do8B1 TYR 66 HB3 0.24 -0.05 0.04 -0.04 2.98 3.17 3do8B1 TYR 66 HD2 -0.10 0.04 0.01 -0.04 7.15 7.06 3do8B1 TYR 66 HE2 0.00 -0.03 -0.08 -0.04 6.85 6.69 3do8B1 GLY 67 H -0.03 0.42 0.09 -0.55 8.43 8.36 3do8B1 GLY 67 HA2 0.01 0.10 0.34 -0.51 4.01 3.95 3do8B1 GLY 67 HA3 0.08 0.03 0.31 -0.51 4.01 3.92 3do8B1 PHE 68 H -0.07 0.21 -0.23 -0.55 8.34 7.70 3do8B1 PHE 68 HA 0.00 0.11 0.50 -0.75 4.62 4.49 3do8B1 PHE 68 HB2 0.00 0.01 0.03 -0.04 3.15 3.15 3do8B1 PHE 68 HB3 0.01 0.06 -0.12 -0.04 3.06 2.98 3do8B1 PHE 68 HD2 0.02 0.13 -0.39 -0.04 7.28 7.00 3do8B1 PHE 68 HE2 -0.06 0.00 -0.15 -0.04 7.38 7.13 3do8B1 PHE 68 HZ -0.13 -0.00 -0.15 -0.04 7.32 7.00 3do8B1 GLU 69 H 0.13 0.15 0.05 -0.55 8.60 8.39 3do8B1 GLU 69 HA -0.12 0.17 0.74 -0.75 4.29 4.33 3do8B1 GLU 69 HB2 0.04 -0.04 0.14 -0.04 2.09 2.18 3do8B1 GLU 69 HB3 0.02 0.05 0.00 -0.04 1.99 2.02 3do8B1 GLU 69 HG2 -0.04 0.01 -0.01 -0.04 2.34 2.27 3do8B1 GLU 69 HG3 -0.04 -0.01 -0.08 -0.04 2.34 2.17 3do8B1 PRO 70 HA 0.27 0.18 0.46 -0.51 4.44 4.84 3do8B1 PRO 70 HB2 0.01 0.05 -0.15 -0.04 2.28 2.15 3do8B1 PRO 70 HB3 -0.03 0.03 -0.03 -0.04 2.02 1.95 3do8B1 PRO 70 HG2 -0.09 -0.06 -0.07 -0.04 2.03 1.77 3do8B1 PRO 70 HG3 -0.17 0.01 -0.06 -0.04 2.03 1.76 3do8B1 PRO 70 HD2 -0.16 0.04 0.31 -0.04 3.68 3.82 3do8B1 PRO 70 HD3 -0.45 0.24 0.13 -0.04 3.65 3.53 3do8B1 GLU 71 H 0.11 0.41 0.22 -0.55 8.60 8.80 3do8B1 GLU 71 HA 0.05 0.05 0.73 -0.75 4.29 4.36 3do8B1 GLU 71 HB2 0.06 0.07 0.13 -0.04 2.09 2.31 3do8B1 GLU 71 HB3 0.07 0.05 0.22 -0.04 1.99 2.29 3do8B1 GLU 71 HG2 0.06 -0.09 -0.27 -0.04 2.34 2.01 3do8B1 GLU 71 HG3 0.05 -0.01 0.02 -0.04 2.34 2.37 3do8B1 ILE 72 H 0.04 0.19 0.19 -0.55 8.25 8.12 3do8B1 ILE 72 HA 0.04 0.38 1.00 -0.75 4.18 4.85 3do8B1 ILE 72 HB 0.04 -0.06 0.07 -0.04 1.89 1.90 3do8B1 ILE 72 HG12 -0.03 0.13 -0.12 -0.04 1.49 1.42 3do8B1 ILE 72 HG13 -0.09 -0.03 -0.06 -0.04 1.21 0.99 3do8B1 ILE 72 HG23 0.03 -0.03 -0.17 -0.04 0.93 0.72 3do8B1 ILE 72 HD13 -0.08 0.01 -0.24 -0.04 0.88 0.53 3do8B1 VAL 73 H 0.11 0.58 0.24 -0.55 8.24 8.62 3do8B1 VAL 73 HA 0.12 0.16 0.87 -0.75 4.13 4.53 3do8B1 VAL 73 HB 0.09 -0.04 -0.05 -0.04 2.12 2.09 3do8B1 VAL 73 HG13 0.06 0.03 -0.08 -0.04 0.97 0.94 3do8B1 VAL 73 HG23 0.08 0.01 -0.21 -0.04 0.95 0.79 3do8B1 LYS 74 H 0.07 0.14 0.12 -0.55 8.42 8.20 3do8B1 LYS 74 HA 0.19 0.33 0.72 -0.75 4.32 4.81 3do8B1 LYS 74 HB2 -0.56 0.01 0.09 -0.04 1.87 1.37 3do8B1 LYS 74 HB3 -0.19 -0.02 0.10 -0.04 1.79 1.65 3do8B1 LYS 74 HG2 -0.20 -0.02 -0.29 -0.04 1.46 0.91 3do8B1 LYS 74 HG3 -0.73 0.07 -0.04 -0.04 1.46 0.71 3do8B1 LYS 74 HD2 -0.27 0.03 -0.03 -0.04 1.69 1.38 3do8B1 LYS 74 HD3 -0.32 -0.12 0.02 -0.04 1.68 1.23 3do8B1 LYS 74 HE2 -1.71 -0.01 0.01 -0.04 2.99 1.24 3do8B1 LYS 74 HE3 -0.61 0.06 0.01 -0.04 2.99 2.40 3do8B1 ILE 75 H 0.10 0.58 0.16 -0.55 8.25 8.54 3do8B1 ILE 75 HA 0.04 0.10 0.79 -0.75 4.18 4.35 3do8B1 ILE 75 HB 0.06 -0.10 -0.01 -0.04 1.89 1.80 3do8B1 ILE 75 HG12 0.06 0.01 -0.07 -0.04 1.49 1.46 3do8B1 ILE 75 HG13 0.10 0.05 -0.17 -0.04 1.21 1.16 3do8B1 ILE 75 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.73 3do8B1 ILE 75 HD13 0.06 0.02 -0.15 -0.04 0.88 0.76 3do8B1 THR 76 H 0.01 0.18 0.14 -0.55 8.28 8.07 3do8B1 THR 76 HA -0.02 0.07 0.88 -0.75 4.39 4.56 3do8B1 THR 76 HB -0.02 0.02 0.10 -0.04 4.32 4.39 3do8B1 THR 76 HG23 -0.07 0.01 -0.15 -0.04 1.22 0.97 3do8B1 ASN 77 H 0.03 0.04 0.12 -0.55 8.53 8.17 3do8B1 ASN 77 HA 0.01 0.25 0.61 -0.75 4.76 4.87 3do8B1 ASN 77 HB2 0.07 0.09 0.16 -0.04 2.88 3.16 3do8B1 ASN 77 HB3 0.04 0.09 -0.08 -0.04 2.79 2.80 3do8B1 ASN 77 HD21 0.07 0.12 -0.01 -0.04 7.03 7.17 3do8B1 ASN 77 HD22 0.04 0.01 -0.07 -0.04 7.74 7.68 3do8B1 PRO 78 HA -0.11 0.08 0.16 -0.51 4.44 4.07 3do8B1 PRO 78 HB2 -0.61 0.07 -0.05 -0.04 2.28 1.65 3do8B1 PRO 78 HB3 -0.22 0.04 0.06 -0.04 2.02 1.86 3do8B1 PRO 78 HG2 -0.14 0.09 0.05 -0.04 2.03 1.99 3do8B1 PRO 78 HG3 -0.09 0.06 0.05 -0.04 2.03 2.01 3do8B1 PRO 78 HD2 0.02 0.12 0.14 -0.04 3.68 3.93 3do8B1 PRO 78 HD3 -0.00 0.15 0.22 -0.04 3.65 3.98 3do8B1 TYR 79 H 0.08 0.03 -0.40 -0.55 8.29 7.46 3do8B1 TYR 79 HA 0.01 0.20 0.52 -0.75 4.56 4.53 3do8B1 TYR 79 HB2 0.02 0.03 -0.03 -0.04 3.06 3.03 3do8B1 TYR 79 HB3 0.03 -0.03 -0.07 -0.04 2.98 2.87 3do8B1 TYR 79 HD2 0.01 -0.01 -0.05 -0.04 7.15 7.05 3do8B1 TYR 79 HE2 -0.00 0.05 -0.12 -0.04 6.85 6.74 3do8B1 GLY 80 H 0.09 0.13 -0.17 -0.55 8.43 7.93 3do8B1 GLY 80 HA2 0.08 -0.02 0.31 -0.51 4.01 3.87 3do8B1 GLY 80 HA3 0.08 0.06 0.49 -0.51 4.01 4.13 3do8B1 LYS 81 H 0.14 0.17 0.15 -0.55 8.42 8.33 3do8B1 LYS 81 HA 0.11 0.14 0.61 -0.75 4.32 4.43 3do8B1 LYS 81 HB2 0.28 0.03 0.09 -0.04 1.87 2.22 3do8B1 LYS 81 HB3 0.18 0.03 0.12 -0.04 1.79 2.07 3do8B1 LYS 81 HG2 0.07 0.03 -0.00 -0.04 1.46 1.52 3do8B1 LYS 81 HG3 0.10 -0.07 -0.06 -0.04 1.46 1.39 3do8B1 LYS 81 HD2 0.12 0.04 -0.02 -0.04 1.69 1.79 3do8B1 LYS 81 HD3 0.06 0.02 -0.03 -0.04 1.68 1.70 3do8B1 LYS 81 HE2 0.09 -0.04 -0.05 -0.04 2.99 2.95 3do8B1 LYS 81 HE3 0.16 -0.01 -0.04 -0.04 2.99 3.06 3do8B1 THR 82 H 0.18 0.48 -0.34 -0.55 8.28 8.06 3do8B1 THR 82 HA 0.43 0.10 0.11 -0.75 4.39 4.28 3do8B1 THR 82 HB 0.16 0.01 0.11 -0.04 4.32 4.55 3do8B1 THR 82 HG23 0.02 -0.03 0.03 -0.04 1.22 1.19 3do8B1 LEU 83 H 0.08 0.07 -0.39 -0.55 8.37 7.59 3do8B1 LEU 83 HA 0.02 0.25 0.84 -0.75 4.35 4.69 3do8B1 LEU 83 HB2 -0.05 -0.03 -0.06 -0.04 1.64 1.47 3do8B1 LEU 83 HB3 -0.08 0.06 0.04 -0.04 1.64 1.61 3do8B1 LEU 83 HG -0.07 -0.10 -0.13 -0.04 1.64 1.29 3do8B1 LEU 83 HD13 -0.53 -0.00 -0.07 -0.04 0.93 0.29 3do8B1 LEU 83 HD23 -0.13 0.03 -0.12 -0.04 0.89 0.63 3do8B1 ASP 84 H 0.04 0.22 -0.10 -0.55 8.40 8.01 3do8B1 ASP 84 HA -0.02 0.21 0.69 -0.75 4.63 4.75 3do8B1 ASP 84 HB2 -0.00 -0.09 -0.06 -0.04 2.71 2.52 3do8B1 ASP 84 HB3 -0.00 0.04 -0.01 -0.04 2.70 2.68 3do8B1 VAL 85 H -0.03 0.24 0.06 -0.55 8.24 7.96 3do8B1 VAL 85 HA -0.20 0.15 0.85 -0.75 4.13 4.18 3do8B1 VAL 85 HB -0.59 0.00 0.02 -0.04 2.12 1.50 3do8B1 VAL 85 HG13 -0.93 -0.01 -0.24 -0.04 0.97 -0.24 3do8B1 VAL 85 HG23 -0.15 -0.01 -0.12 -0.04 0.95 0.63 3do8B1 ASP 86 H -0.19 0.16 0.00 -0.55 8.40 7.82 3do8B1 ASP 86 HA -0.05 0.20 0.59 -0.75 4.63 4.63 3do8B1 ASP 86 HB2 -0.09 -0.04 0.15 -0.04 2.71 2.69 3do8B1 ASP 86 HB3 -0.05 0.05 0.06 -0.04 2.70 2.73 3do8B1 PHE 87 H 0.00 0.31 -0.25 -0.55 8.34 7.85 3do8B1 PHE 87 HA -0.00 0.06 0.27 -0.75 4.62 4.19 3do8B1 PHE 87 HB2 0.02 -0.03 -0.10 -0.04 3.15 2.99 3do8B1 PHE 87 HB3 0.03 0.10 -0.14 -0.04 3.06 3.00 3do8B1 PHE 87 HD2 0.03 0.10 -0.26 -0.04 7.28 7.11 3do8B1 PHE 87 HE2 0.03 -0.02 -0.26 -0.04 7.38 7.10 3do8B1 PHE 87 HZ 0.04 -0.08 -0.09 -0.04 7.32 7.15 3do8B1 GLU 88 H 0.12 0.38 0.27 -0.55 8.60 8.82 3do8B1 GLU 88 HA -0.13 0.07 0.62 -0.75 4.29 4.09 3do8B1 GLU 88 HB2 -0.08 0.11 0.16 -0.04 2.09 2.24 3do8B1 GLU 88 HB3 -0.41 -0.08 0.07 -0.04 1.99 1.53 3do8B1 GLU 88 HG2 -0.07 -0.02 0.07 -0.04 2.34 2.28 3do8B1 GLU 88 HG3 0.00 0.02 0.18 -0.04 2.34 2.50 3do8B1 TYR 89 H 0.15 0.50 0.27 -0.55 8.29 8.65 3do8B1 TYR 89 HA 0.04 0.34 0.89 -0.75 4.56 5.08 3do8B1 TYR 89 HB2 0.03 -0.03 -0.01 -0.04 3.06 3.01 3do8B1 TYR 89 HB3 0.02 -0.05 -0.11 -0.04 2.98 2.80 3do8B1 TYR 89 HD2 0.03 0.06 -0.09 -0.04 7.15 7.11 3do8B1 TYR 89 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.78 3do8B1 LEU 90 H 0.15 0.69 0.20 -0.55 8.37 8.86 3do8B1 LEU 90 HA -0.06 0.15 0.93 -0.75 4.35 4.62 3do8B1 LEU 90 HB2 0.00 0.03 -0.07 -0.04 1.64 1.56 3do8B1 LEU 90 HB3 0.04 -0.03 0.06 -0.04 1.64 1.67 3do8B1 LEU 90 HG -0.00 -0.09 -0.20 -0.04 1.64 1.31 3do8B1 LEU 90 HD13 -0.09 0.04 -0.07 -0.04 0.93 0.76 3do8B1 LEU 90 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.82 3do8B1 VAL 91 H -0.01 0.70 0.28 -0.55 8.24 8.66 3do8B1 VAL 91 HA 0.00 0.25 0.90 -0.75 4.13 4.53 3do8B1 VAL 91 HB 0.02 -0.01 0.14 -0.04 2.12 2.23 3do8B1 VAL 91 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 3do8B1 VAL 91 HG23 0.00 0.00 -0.15 -0.04 0.95 0.76 3do8B1 VAL 92 H -0.02 0.72 0.46 -0.55 8.24 8.84 3do8B1 VAL 92 HA -0.06 0.14 0.93 -0.75 4.13 4.39 3do8B1 VAL 92 HB -0.03 -0.16 -0.12 -0.04 2.12 1.76 3do8B1 VAL 92 HG13 -0.01 0.02 -0.39 -0.04 0.97 0.55 3do8B1 VAL 92 HG23 0.09 0.02 -0.22 -0.04 0.95 0.79 3do8B1 SER 93 H -0.23 0.05 0.21 -0.55 8.46 7.94 3do8B1 SER 93 HA -0.53 0.43 0.87 -0.75 4.49 4.50 3do8B1 SER 93 HB2 -2.47 0.07 0.20 -0.04 3.95 1.71 3do8B1 SER 93 HB3 -0.69 0.11 0.06 -0.04 3.93 3.36 3do8B1 PRO 94 HA -0.23 0.12 0.49 -0.51 4.44 4.30 3do8B1 PRO 94 HB2 -0.23 0.04 0.08 -0.04 2.28 2.13 3do8B1 PRO 94 HB3 -0.15 0.10 0.13 -0.04 2.02 2.06 3do8B1 PRO 94 HG2 -0.44 -0.13 0.18 -0.04 2.03 1.59 3do8B1 PRO 94 HG3 -0.34 0.10 0.12 -0.04 2.03 1.87 3do8B1 PRO 94 HD2 -2.39 0.08 0.28 -0.04 3.68 1.61 3do8B1 PRO 94 HD3 -0.80 0.49 0.30 -0.04 3.65 3.60 3do8B1 GLU 95 H -0.52 0.05 -0.29 -0.55 8.60 7.29 3do8B1 GLU 95 HA -0.01 0.21 0.48 -0.75 4.29 4.22 3do8B1 GLU 95 HB2 0.06 -0.05 0.06 -0.04 2.09 2.11 3do8B1 GLU 95 HB3 0.10 0.09 0.08 -0.04 1.99 2.22 3do8B1 GLU 95 HG2 0.17 0.08 -0.02 -0.04 2.34 2.53 3do8B1 GLU 95 HG3 0.41 -0.10 0.02 -0.04 2.34 2.63 3do8B1 THR 96 H -0.18 0.16 -0.17 -0.55 8.28 7.55 3do8B1 THR 96 HA -0.05 0.24 0.90 -0.75 4.39 4.73 3do8B1 THR 96 HB -0.06 0.06 0.14 -0.04 4.32 4.42 3do8B1 THR 96 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.07 3do8B1 TYR 97 H 0.02 0.29 -0.15 -0.55 8.29 7.90 3do8B1 TYR 97 HA -0.08 0.06 0.31 -0.75 4.56 4.09 3do8B1 TYR 97 HB2 -0.13 0.07 -0.01 -0.04 3.06 2.95 3do8B1 TYR 97 HB3 -0.10 0.06 0.09 -0.04 2.98 2.99 3do8B1 TYR 97 HD2 -0.06 -0.00 -0.08 -0.04 7.15 6.97 3do8B1 TYR 97 HE2 -0.03 0.04 -0.07 -0.04 6.85 6.75 3do8B1 GLU 98 H -0.00 0.20 -0.13 -0.55 8.60 8.12 3do8B1 GLU 98 HA -0.23 0.08 0.40 -0.75 4.29 3.78 3do8B1 GLU 98 HB2 -0.04 0.03 0.06 -0.04 2.09 2.09 3do8B1 GLU 98 HB3 -0.06 0.04 0.02 -0.04 1.99 1.95 3do8B1 GLU 98 HG2 0.03 -0.02 0.05 -0.04 2.34 2.36 3do8B1 GLU 98 HG3 -0.00 0.06 0.03 -0.04 2.34 2.38 3do8B1 MET 99 H -0.08 0.12 -0.34 -0.55 8.47 7.63 3do8B1 MET 99 HA -0.10 0.06 0.47 -0.75 4.52 4.20 3do8B1 MET 99 HB2 -0.08 -0.02 0.07 -0.04 2.15 2.08 3do8B1 MET 99 HB3 -0.08 0.12 0.04 -0.04 2.03 2.06 3do8B1 MET 99 HG2 -0.13 0.03 0.01 -0.04 2.63 2.50 3do8B1 MET 99 HG3 -0.14 0.02 -0.09 -0.04 2.56 2.31 3do8B1 MET 99 HE3 -0.10 -0.01 -0.03 -0.04 2.10 1.92 3do8B1 ALA 100 H -0.10 0.40 -0.15 -0.55 8.40 8.01 3do8B1 ALA 100 HA -0.04 0.04 0.54 -0.75 4.34 4.13 3do8B1 ALA 100 HB3 -0.05 0.04 0.06 -0.04 1.41 1.41 3do8B1 LEU 101 H -0.26 0.47 -0.16 -0.55 8.37 7.87 3do8B1 LEU 101 HA -0.13 0.03 0.40 -0.75 4.35 3.89 3do8B1 LEU 101 HB2 -0.20 0.15 0.16 -0.04 1.64 1.70 3do8B1 LEU 101 HB3 -0.14 -0.03 0.04 -0.04 1.64 1.47 3do8B1 LEU 101 HG -0.79 0.14 0.04 -0.04 1.64 0.98 3do8B1 LEU 101 HD13 -0.33 -0.02 -0.02 -0.04 0.93 0.52 3do8B1 LEU 101 HD23 -0.24 -0.01 -0.01 -0.04 0.89 0.59 3do8B1 LYS 102 H -0.09 0.40 -0.18 -0.55 8.42 8.00 3do8B1 LYS 102 HA 0.00 0.01 0.44 -0.75 4.32 4.02 3do8B1 LYS 102 HB2 -0.07 0.10 0.17 -0.04 1.87 2.03 3do8B1 LYS 102 HB3 0.01 -0.04 0.00 -0.04 1.79 1.72 3do8B1 LYS 102 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 3do8B1 LYS 102 HG3 -0.06 0.12 0.05 -0.04 1.46 1.53 3do8B1 LYS 102 HD2 -0.08 -0.02 -0.03 -0.04 1.69 1.51 3do8B1 LYS 102 HD3 -0.04 -0.01 -0.02 -0.04 1.68 1.57 3do8B1 LYS 102 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.87 3do8B1 LYS 102 HE3 -0.05 0.03 -0.12 -0.04 2.99 2.80 3do8B1 ILE 103 H 0.01 0.60 -0.15 -0.55 8.25 8.16 3do8B1 ILE 103 HA 0.29 -0.02 0.43 -0.75 4.18 4.13 3do8B1 ILE 103 HB 0.04 0.13 0.24 -0.04 1.89 2.25 3do8B1 ILE 103 HG12 0.29 -0.08 0.02 -0.04 1.49 1.67 3do8B1 ILE 103 HG13 0.02 0.03 0.02 -0.04 1.21 1.24 3do8B1 ILE 103 HG23 0.11 -0.01 -0.14 -0.04 0.93 0.84 3do8B1 ILE 103 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 3do8B1 ASN 104 H 0.01 0.56 -0.08 -0.55 8.53 8.48 3do8B1 ASN 104 HA 0.03 0.04 0.42 -0.75 4.76 4.49 3do8B1 ASN 104 HB2 -0.01 0.09 0.17 -0.04 2.88 3.09 3do8B1 ASN 104 HB3 0.00 -0.02 -0.02 -0.04 2.79 2.71 3do8B1 ASN 104 HD21 0.03 0.58 0.13 -0.04 7.03 7.74 3do8B1 ASN 104 HD22 0.01 -0.07 0.03 -0.04 7.74 7.67 3do8B1 GLN 105 H 0.01 0.58 -0.10 -0.55 8.47 8.41 3do8B1 GLN 105 HA 0.00 0.01 0.49 -0.75 4.36 4.10 3do8B1 GLN 105 HB2 -0.00 0.02 0.12 -0.04 2.15 2.25 3do8B1 GLN 105 HB3 0.02 0.07 0.16 -0.04 2.02 2.23 3do8B1 GLN 105 HG2 0.01 -0.00 -0.13 -0.04 2.40 2.24 3do8B1 GLN 105 HG3 0.00 -0.03 0.04 -0.04 2.39 2.37 3do8B1 GLN 105 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 3do8B1 GLN 105 HE22 0.01 0.00 -0.03 -0.04 7.69 7.63 3do8B1 LYS 106 H 0.06 0.58 -0.20 -0.55 8.42 8.31 3do8B1 LYS 106 HA -0.01 -0.01 0.40 -0.75 4.32 3.95 3do8B1 LYS 106 HB2 0.08 0.01 0.11 -0.04 1.87 2.02 3do8B1 LYS 106 HB3 0.00 0.12 0.14 -0.04 1.79 2.02 3do8B1 LYS 106 HG2 -0.46 -0.07 -0.04 -0.04 1.46 0.85 3do8B1 LYS 106 HG3 -0.15 0.02 -0.16 -0.04 1.46 1.13 3do8B1 LYS 106 HD2 -0.05 -0.00 0.04 -0.04 1.69 1.64 3do8B1 LYS 106 HD3 -0.03 -0.03 -0.01 -0.04 1.68 1.57 3do8B1 LYS 106 HE2 -0.17 -0.04 -0.03 -0.04 2.99 2.70 3do8B1 LYS 106 HE3 -0.13 0.03 -0.04 -0.04 2.99 2.81 3do8B1 ARG 107 H 0.02 0.68 0.01 -0.55 8.46 8.61 3do8B1 ARG 107 HA -0.02 0.00 0.45 -0.75 4.34 4.01 3do8B1 ARG 107 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 3do8B1 ARG 107 HB3 0.01 0.06 -0.23 -0.04 1.80 1.60 3do8B1 ARG 107 HG2 0.01 -0.03 0.07 -0.04 1.67 1.69 3do8B1 ARG 107 HG3 0.04 0.08 0.04 -0.04 1.67 1.79 3do8B1 ARG 107 HD2 0.09 0.26 0.07 -0.04 3.22 3.59 3do8B1 ARG 107 HD3 0.06 -0.20 -0.05 -0.04 3.22 2.98 3do8B1 GLU 108 H 0.00 0.56 -0.23 -0.55 8.60 8.38 3do8B1 GLU 108 HA -0.00 0.18 0.34 -0.75 4.29 4.05 3do8B1 GLU 108 HB2 0.00 -0.01 0.10 -0.04 2.09 2.15 3do8B1 GLU 108 HB3 -0.00 0.08 0.15 -0.04 1.99 2.17 3do8B1 GLU 108 HG2 -0.00 -0.01 -0.14 -0.04 2.34 2.15 3do8B1 GLU 108 HG3 -0.00 0.00 0.05 -0.04 2.34 2.35 3do8B1 GLU 109 H -0.01 0.47 -0.15 -0.55 8.60 8.36 3do8B1 GLU 109 HA -0.01 -0.01 0.43 -0.75 4.29 3.94 3do8B1 GLU 109 HB2 -0.02 0.12 0.19 -0.04 2.09 2.34 3do8B1 GLU 109 HB3 -0.01 -0.08 0.06 -0.04 1.99 1.92 3do8B1 GLU 109 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.27 3do8B1 GLU 109 HG3 -0.00 0.10 0.09 -0.04 2.34 2.49 3do8B1 LEU 110 H -0.02 0.41 -0.37 -0.55 8.37 7.85 3do8B1 LEU 110 HA -0.02 0.09 0.76 -0.75 4.35 4.41 3do8B1 LEU 110 HB2 -0.03 0.08 0.13 -0.04 1.64 1.77 3do8B1 LEU 110 HB3 -0.03 -0.07 0.18 -0.04 1.64 1.67 3do8B1 LEU 110 HG -0.05 0.19 0.00 -0.04 1.64 1.74 3do8B1 LEU 110 HD13 -0.09 -0.03 -0.05 -0.04 0.93 0.72 3do8B1 LEU 110 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 3do8B1 GLY 111 H -0.01 0.48 -0.34 -0.55 8.43 8.01 3do8B1 GLY 111 HA2 -0.01 0.00 0.27 -0.51 4.01 3.77 3do8B1 GLY 111 HA3 -0.01 -0.01 0.39 -0.51 4.01 3.87 3do8B1 LYS 112 H -0.01 0.50 -0.22 -0.55 8.42 8.13 3do8B1 LYS 112 HA -0.01 0.04 0.50 -0.75 4.32 4.09 3do8B1 LYS 112 HB2 -0.01 -0.07 -0.05 -0.04 1.87 1.70 3do8B1 LYS 112 HB3 -0.01 0.03 -0.05 -0.04 1.79 1.72 3do8B1 LYS 112 HG2 -0.02 0.04 -0.13 -0.04 1.46 1.31 3do8B1 LYS 112 HG3 -0.02 0.07 0.01 -0.04 1.46 1.48 3do8B1 LYS 112 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.52 3do8B1 LYS 112 HD3 -0.02 0.01 -0.14 -0.04 1.68 1.49 3do8B1 LYS 112 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.88 3do8B1 LYS 112 HE3 -0.02 0.27 0.04 -0.04 2.99 3.23 3do8B1 ARG 113 H -0.01 0.08 0.09 -0.55 8.46 8.06 3do8B1 ARG 113 HA -0.00 0.01 0.50 -0.75 4.34 4.10 3do8B1 ARG 113 HB2 -0.01 -0.01 0.05 -0.04 1.90 1.89 3do8B1 ARG 113 HB3 -0.01 0.09 0.00 -0.04 1.80 1.85 3do8B1 ARG 113 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 3do8B1 ARG 113 HG3 -0.01 0.00 0.05 -0.04 1.67 1.67 3do8B1 ARG 113 HD2 -0.02 0.03 0.00 -0.04 3.22 3.19 3do8B1 ARG 113 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.14 3do8B1 LYS 114 H 0.00 0.04 0.12 -0.55 8.42 8.03 3do8B1 LYS 114 HA 0.02 0.05 0.51 -0.75 4.32 4.15 3do8B1 LYS 114 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 3do8B1 LYS 114 HB3 0.02 0.04 0.01 -0.04 1.79 1.81 3do8B1 LYS 114 HG2 0.01 0.07 0.06 -0.04 1.46 1.55 3do8B1 LYS 114 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 3do8B1 LYS 114 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 3do8B1 LYS 114 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 3do8B1 LYS 114 HE2 0.00 0.04 -0.19 -0.04 2.99 2.81 3do8B1 LYS 114 HE3 0.00 0.02 -0.01 -0.04 2.99 2.97 3do8B1 ILE 115 H 0.04 0.06 0.10 -0.55 8.25 7.90 3do8B1 ILE 115 HA 0.03 0.26 0.60 -0.75 4.18 4.31 3do8B1 ILE 115 HB 0.07 -0.13 -0.08 -0.04 1.89 1.71 3do8B1 ILE 115 HG12 0.13 0.21 -0.08 -0.04 1.49 1.70 3do8B1 ILE 115 HG13 0.08 -0.02 -0.05 -0.04 1.21 1.19 3do8B1 ILE 115 HG23 0.09 0.09 -0.52 -0.04 0.93 0.56 3do8B1 ILE 115 HD13 0.21 -0.00 -0.02 -0.04 0.88 1.03 3do8B1 THR 116 H -0.01 0.37 0.11 -0.55 8.28 8.20 3do8B1 THR 116 HA 0.07 -0.00 0.56 -0.75 4.39 4.26 3do8B1 THR 116 HB 0.09 0.13 0.25 -0.04 4.32 4.74 3do8B1 THR 116 HG23 0.21 -0.02 -0.11 -0.04 1.22 1.26 3do8B1 ILE 117 H 0.09 0.13 0.21 -0.55 8.25 8.13 3do8B1 ILE 117 HA 0.09 0.20 0.80 -0.75 4.18 4.52 3do8B1 ILE 117 HB 0.12 -0.04 0.11 -0.04 1.89 2.05 3do8B1 ILE 117 HG12 0.04 -0.01 -0.05 -0.04 1.49 1.43 3do8B1 ILE 117 HG13 0.05 0.19 -0.02 -0.04 1.21 1.39 3do8B1 ILE 117 HG23 0.18 -0.02 -0.20 -0.04 0.93 0.85 3do8B1 ILE 117 HD13 -0.03 0.00 -0.15 -0.04 0.88 0.66 3do8B1 VAL 118 H 0.06 0.79 0.31 -0.55 8.24 8.85 3do8B1 VAL 118 HA 0.01 0.13 0.81 -0.75 4.13 4.32 3do8B1 VAL 118 HB -0.03 -0.04 0.08 -0.04 2.12 2.09 3do8B1 VAL 118 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.69 3do8B1 VAL 118 HG23 -0.09 0.03 -0.22 -0.04 0.95 0.64 3do8B1 LYS 119 H -0.05 0.23 0.06 -0.55 8.42 8.11 3do8B1 LYS 119 HA -0.10 0.20 0.75 -0.75 4.32 4.42 3do8B1 LYS 119 HB2 -0.23 0.00 -0.09 -0.04 1.87 1.51 3do8B1 LYS 119 HB3 -0.24 0.02 0.08 -0.04 1.79 1.61 3do8B1 LYS 119 HG2 -0.29 -0.02 -0.44 -0.04 1.46 0.67 3do8B1 LYS 119 HG3 -0.32 -0.04 -0.35 -0.04 1.46 0.71 3do8B1 LYS 119 HD2 -1.35 0.03 -0.10 -0.04 1.69 0.23 3do8B1 LYS 119 HD3 -0.46 0.03 -0.08 -0.04 1.68 1.12 3do8B1 LYS 119 HE2 -0.33 -0.09 -0.14 -0.04 2.99 2.39 3do8B1 LYS 119 HE3 -0.45 -0.00 -0.06 -0.04 2.99 2.43 3do8B1 VAL 120 H -0.13 0.78 0.36 -0.55 8.24 8.69 3do8B1 VAL 120 HA -0.05 0.13 0.78 -0.75 4.13 4.24 3do8B1 VAL 120 HB -0.01 -0.05 0.12 -0.04 2.12 2.14 3do8B1 VAL 120 HG13 0.06 0.01 -0.23 -0.04 0.97 0.77 3do8B1 VAL 120 HG23 -0.01 0.04 -0.10 -0.04 0.95 0.84 3do8B1 ASP 121 H -0.06 0.24 0.12 -0.55 8.40 8.15 3do8B1 ASP 121 HA -0.17 -0.03 0.43 -0.75 4.63 4.10 3do8B1 ASP 121 HB2 -0.04 0.08 0.17 -0.04 2.71 2.87 3do8B1 ASP 121 HB3 -0.01 -0.04 -0.03 -0.04 2.70 2.58 3do8B1 TRP 122 H 0.09 0.02 0.22 -0.55 7.97 7.75 3do8B1 TRP 122 HA -0.03 0.40 0.98 -0.75 4.62 5.21 3do8B1 TRP 122 HB2 -0.04 -0.09 0.17 -0.04 3.23 3.24 3do8B1 TRP 122 HB3 -0.01 0.19 -0.14 -0.04 3.23 3.23 3do8B1 TRP 122 HD1 -0.07 -0.08 -0.23 -0.04 7.22 6.80 3do8B1 TRP 122 HE1 -0.07 0.05 0.02 -0.04 10.20 10.16 3do8B1 TRP 122 HE3 0.02 0.23 -0.29 -0.04 7.59 7.51 3do8B1 TRP 122 HZ2 0.00 0.07 0.03 -0.04 7.44 7.50 3do8B1 TRP 122 HZ3 -0.03 0.05 -0.13 -0.04 7.13 6.98 3do8B1 TRP 122 HH2 0.00 0.03 0.01 -0.04 7.19 7.19 3do8B1 MET 123 H 0.22 0.03 0.04 -0.55 8.47 8.21 3do8B1 MET 123 HA 0.07 0.03 0.30 -0.75 4.52 4.16 3do8B1 MET 123 HB2 0.04 0.08 -0.37 -0.04 2.15 1.86 3do8B1 MET 123 HB3 0.01 0.05 0.08 -0.04 2.03 2.13 3do8B1 MET 123 HG2 0.03 0.00 -0.02 -0.04 2.63 2.61 3do8B1 MET 123 HG3 0.07 -0.01 -0.18 -0.04 2.56 2.40 3do8B1 MET 123 HE3 0.04 0.03 -0.04 -0.04 2.10 2.08 3do8B1 MET 124 H 0.12 -0.06 -0.20 -0.55 8.47 7.78 3do8B1 MET 124 HA -0.26 0.21 0.38 -0.75 4.52 4.10 3do8B1 MET 124 HB2 -0.46 -0.08 0.03 -0.04 2.15 1.60 3do8B1 MET 124 HB3 -0.53 0.03 0.07 -0.04 2.03 1.56 3do8B1 MET 124 HG2 -1.40 0.13 0.02 -0.04 2.63 1.34 3do8B1 MET 124 HG3 -2.03 -0.08 0.03 -0.04 2.56 0.43 3do8B1 MET 124 HE3 -0.22 0.03 -0.08 -0.04 2.10 1.79