============================================================================= 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. HIS 9 0.900 18.901 -8.128 5.254 -99.200 -91.000 PHE 18 1.000 17.515 -9.735 -1.444 -99.200 -91.000 HIS 27 0.900 13.942 -9.732 -5.788 -99.200 -91.000 HIS 31 0.900 9.637 -11.437 -4.757 -99.200 -91.000 TYR 37 0.840 -5.597 -19.659 2.179 -99.200 -91.000 TYR 44 0.840 -11.357 -16.294 -6.929 -99.200 -91.000 HIS 55 0.900 -13.228 -20.456 -7.781 -99.200 -91.000 HIS 59 0.900 -14.248 -25.788 -8.168 -99.200 -91.000 PHE 65 1.000 -34.478 -18.552 -8.181 -99.200 -91.000 TYR 72 0.840 -23.640 -16.273 -7.452 -99.200 -91.000 HIS 83 0.900 -24.766 -12.263 -7.549 -99.200 -91.000 HIS 87 0.900 -23.681 -8.033 -10.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmdA12 GLY 1 HA2 0.00 -0.05 0.20 -0.51 4.01 3.65 2dmdA12 GLY 1 HA3 0.00 -0.05 0.13 -0.51 4.01 3.58 2dmdA12 SER 2 H 0.00 0.16 0.06 -0.55 8.46 8.14 2dmdA12 SER 2 HA 0.00 0.04 0.49 -0.75 4.49 4.27 2dmdA12 SER 2 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2dmdA12 SER 2 HB3 0.00 0.24 -0.00 -0.04 3.93 4.13 2dmdA12 SER 3 H 0.00 0.29 0.21 -0.55 8.46 8.42 2dmdA12 SER 3 HA 0.01 0.13 0.49 -0.75 4.49 4.36 2dmdA12 SER 3 HB2 0.00 -0.04 -0.17 -0.04 3.95 3.71 2dmdA12 SER 3 HB3 0.01 -0.09 0.08 -0.04 3.93 3.89 2dmdA12 GLY 4 H 0.01 0.12 0.04 -0.55 8.43 8.05 2dmdA12 GLY 4 HA2 0.01 -0.03 0.38 -0.51 4.01 3.85 2dmdA12 GLY 4 HA3 0.01 0.20 0.75 -0.51 4.01 4.47 2dmdA12 SER 5 H 0.02 0.21 0.13 -0.55 8.46 8.28 2dmdA12 SER 5 HA 0.03 0.13 0.64 -0.75 4.49 4.53 2dmdA12 SER 5 HB2 0.03 -0.06 0.00 -0.04 3.95 3.88 2dmdA12 SER 5 HB3 0.06 0.03 -0.01 -0.04 3.93 3.97 2dmdA12 SER 6 H 0.03 0.31 0.19 -0.55 8.46 8.45 2dmdA12 SER 6 HA 0.07 0.11 0.56 -0.75 4.49 4.47 2dmdA12 SER 6 HB2 0.01 0.00 -0.07 -0.04 3.95 3.85 2dmdA12 SER 6 HB3 0.02 -0.04 0.13 -0.04 3.93 3.99 2dmdA12 GLY 7 H -0.03 0.12 0.16 -0.55 8.43 8.14 2dmdA12 GLY 7 HA2 -0.07 -0.01 0.33 -0.51 4.01 3.75 2dmdA12 GLY 7 HA3 -0.07 0.26 0.98 -0.51 4.01 4.67 2dmdA12 PRO 8 HA -0.25 0.05 0.46 -0.51 4.44 4.19 2dmdA12 PRO 8 HB2 -0.07 0.01 -0.05 -0.04 2.28 2.13 2dmdA12 PRO 8 HB3 -0.08 0.03 0.10 -0.04 2.02 2.03 2dmdA12 PRO 8 HG2 -0.06 0.04 0.08 -0.04 2.03 2.05 2dmdA12 PRO 8 HG3 -0.05 0.06 0.08 -0.04 2.03 2.07 2dmdA12 PRO 8 HD2 -0.07 0.16 0.27 -0.04 3.68 4.00 2dmdA12 PRO 8 HD3 -0.07 0.11 0.19 -0.04 3.65 3.84 2dmdA12 HIS 9 H -0.08 0.21 0.14 -0.55 8.41 8.14 2dmdA12 HIS 9 HA 0.10 0.22 0.90 -0.75 4.63 5.10 2dmdA12 HIS 9 HB2 0.37 0.02 0.14 -0.04 3.26 3.76 2dmdA12 HIS 9 HB3 0.31 -0.01 -0.04 -0.04 3.20 3.41 2dmdA12 HIS 9 HD2 0.11 -0.07 -0.07 -0.04 6.97 6.89 2dmdA12 HIS 9 HE1 0.03 -0.03 -0.15 -0.04 7.75 7.56 2dmdA12 LYS 10 H 0.07 0.28 0.01 -0.55 8.42 8.22 2dmdA12 LYS 10 HA -0.18 0.21 1.06 -0.75 4.32 4.65 2dmdA12 LYS 10 HB2 -0.06 0.02 -0.02 -0.04 1.87 1.77 2dmdA12 LYS 10 HB3 -0.02 0.02 0.15 -0.04 1.79 1.89 2dmdA12 LYS 10 HG2 -0.05 -0.20 -0.23 -0.04 1.46 0.94 2dmdA12 LYS 10 HG3 -0.10 0.10 -0.10 -0.04 1.46 1.32 2dmdA12 LYS 10 HD2 -0.05 0.01 -0.04 -0.04 1.69 1.57 2dmdA12 LYS 10 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.58 2dmdA12 LYS 10 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.89 2dmdA12 LYS 10 HE3 -0.05 -0.01 -0.11 -0.04 2.99 2.77 2dmdA12 CYS 11 H -0.32 0.63 0.21 -0.55 8.50 8.48 2dmdA12 CYS 11 HA 0.12 0.14 0.50 -0.75 4.58 4.59 2dmdA12 CYS 11 HB2 0.14 0.05 0.06 -0.04 2.97 3.18 2dmdA12 CYS 11 HB3 0.06 -0.24 0.27 -0.04 2.97 3.02 2dmdA12 GLU 12 H -0.01 0.70 -0.49 -0.55 8.60 8.26 2dmdA12 GLU 12 HA -0.05 0.04 0.21 -0.75 4.29 3.73 2dmdA12 GLU 12 HB2 -0.02 0.01 0.06 -0.04 2.09 2.10 2dmdA12 GLU 12 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.00 2dmdA12 GLU 12 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.22 2dmdA12 GLU 12 HG3 -0.03 0.06 -0.35 -0.04 2.34 1.98 2dmdA12 VAL 13 H -0.02 0.02 -0.48 -0.55 8.24 7.21 2dmdA12 VAL 13 HA -0.05 0.04 0.28 -0.75 4.13 3.65 2dmdA12 VAL 13 HB -0.05 0.01 0.00 -0.04 2.12 2.04 2dmdA12 VAL 13 HG13 0.04 0.01 0.06 -0.04 0.97 1.03 2dmdA12 VAL 13 HG23 -0.20 -0.00 -0.02 -0.04 0.95 0.69 2dmdA12 CYS 14 H -0.22 0.36 -0.17 -0.55 8.50 7.91 2dmdA12 CYS 14 HA -0.16 0.22 0.95 -0.75 4.58 4.83 2dmdA12 CYS 14 HB2 -0.16 0.02 0.01 -0.04 2.97 2.80 2dmdA12 CYS 14 HB3 -0.83 0.00 -0.03 -0.04 2.97 2.07 2dmdA12 GLY 15 H -0.10 0.32 0.10 -0.55 8.43 8.20 2dmdA12 GLY 15 HA2 -0.07 -0.03 0.14 -0.51 4.01 3.55 2dmdA12 GLY 15 HA3 -0.05 0.24 0.91 -0.51 4.01 4.60 2dmdA12 LYS 16 H -0.07 0.04 0.08 -0.55 8.42 7.91 2dmdA12 LYS 16 HA -0.12 0.26 0.88 -0.75 4.32 4.59 2dmdA12 LYS 16 HB2 0.11 0.05 -0.03 -0.04 1.87 1.96 2dmdA12 LYS 16 HB3 -0.15 -0.08 -0.04 -0.04 1.79 1.48 2dmdA12 LYS 16 HG2 -0.18 -0.02 -0.06 -0.04 1.46 1.16 2dmdA12 LYS 16 HG3 -0.09 0.06 0.07 -0.04 1.46 1.46 2dmdA12 LYS 16 HD2 0.03 0.06 -0.06 -0.04 1.69 1.68 2dmdA12 LYS 16 HD3 -0.68 -0.02 -0.06 -0.04 1.68 0.88 2dmdA12 LYS 16 HE2 -0.08 -0.05 -0.03 -0.04 2.99 2.79 2dmdA12 LYS 16 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.93 2dmdA12 CYS 17 H -0.25 0.26 0.16 -0.55 8.50 8.13 2dmdA12 CYS 17 HA -0.54 0.16 1.05 -0.75 4.58 4.49 2dmdA12 CYS 17 HB2 -0.13 0.01 0.09 -0.04 2.97 2.90 2dmdA12 CYS 17 HB3 -0.13 0.03 -0.01 -0.04 2.97 2.83 2dmdA12 PHE 18 H -0.42 0.50 0.31 -0.55 8.34 8.19 2dmdA12 PHE 18 HA 0.01 0.19 0.74 -0.75 4.62 4.81 2dmdA12 PHE 18 HB2 0.00 -0.22 0.14 -0.04 3.15 3.03 2dmdA12 PHE 18 HB3 -0.03 0.12 0.05 -0.04 3.06 3.16 2dmdA12 PHE 18 HD2 -0.03 0.04 -0.13 -0.04 7.28 7.13 2dmdA12 PHE 18 HE2 -0.01 0.03 -0.18 -0.04 7.38 7.18 2dmdA12 PHE 18 HZ 0.20 0.04 -0.11 -0.04 7.32 7.41 2dmdA12 SER 19 H 0.20 0.16 0.15 -0.55 8.46 8.42 2dmdA12 SER 19 HA 0.30 0.22 0.88 -0.75 4.49 5.14 2dmdA12 SER 19 HB2 0.09 -0.00 0.06 -0.04 3.95 4.06 2dmdA12 SER 19 HB3 0.09 0.02 0.23 -0.04 3.93 4.24 2dmdA12 ARG 20 H 0.08 0.13 -0.03 -0.55 8.46 8.09 2dmdA12 ARG 20 HA -0.03 0.23 0.91 -0.75 4.34 4.70 2dmdA12 ARG 20 HB2 -0.07 -0.10 0.06 -0.04 1.90 1.75 2dmdA12 ARG 20 HB3 -0.01 0.18 0.01 -0.04 1.80 1.94 2dmdA12 ARG 20 HG2 0.02 -0.17 0.14 -0.04 1.67 1.62 2dmdA12 ARG 20 HG3 -0.10 -0.12 0.12 -0.04 1.67 1.53 2dmdA12 ARG 20 HD2 -0.02 0.05 0.02 -0.04 3.22 3.23 2dmdA12 ARG 20 HD3 0.01 0.09 -0.03 -0.04 3.22 3.25 2dmdA12 LYS 21 H -0.14 0.29 0.10 -0.55 8.42 8.11 2dmdA12 LYS 21 HA -0.32 0.08 0.33 -0.75 4.32 3.66 2dmdA12 LYS 21 HB2 -0.21 0.07 0.08 -0.04 1.87 1.77 2dmdA12 LYS 21 HB3 -0.11 0.01 0.06 -0.04 1.79 1.71 2dmdA12 LYS 21 HG2 -0.12 -0.03 -0.07 -0.04 1.46 1.19 2dmdA12 LYS 21 HG3 -0.14 0.04 0.00 -0.04 1.46 1.32 2dmdA12 LYS 21 HD2 -0.06 0.03 -0.02 -0.04 1.69 1.60 2dmdA12 LYS 21 HD3 -0.06 -0.01 -0.08 -0.04 1.68 1.49 2dmdA12 LYS 21 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.85 2dmdA12 LYS 21 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.89 2dmdA12 ASP 22 H -0.11 0.03 -0.32 -0.55 8.40 7.45 2dmdA12 ASP 22 HA -0.09 0.11 0.33 -0.75 4.63 4.24 2dmdA12 ASP 22 HB2 -0.06 0.04 0.08 -0.04 2.71 2.73 2dmdA12 ASP 22 HB3 -0.08 -0.09 0.06 -0.04 2.70 2.55 2dmdA12 LYS 23 H -0.17 0.08 -0.18 -0.55 8.42 7.60 2dmdA12 LYS 23 HA -0.12 0.08 0.39 -0.75 4.32 3.92 2dmdA12 LYS 23 HB2 -0.29 0.01 0.17 -0.04 1.87 1.71 2dmdA12 LYS 23 HB3 -0.29 0.05 -0.03 -0.04 1.79 1.48 2dmdA12 LYS 23 HG2 -0.07 0.04 0.03 -0.04 1.46 1.41 2dmdA12 LYS 23 HG3 -0.08 -0.03 0.05 -0.04 1.46 1.36 2dmdA12 LYS 23 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.62 2dmdA12 LYS 23 HD3 -0.04 0.04 -0.00 -0.04 1.68 1.64 2dmdA12 LYS 23 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2dmdA12 LYS 23 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 2dmdA12 LEU 24 H -0.68 0.27 -0.07 -0.55 8.37 7.34 2dmdA12 LEU 24 HA -0.44 -0.01 0.22 -0.75 4.35 3.36 2dmdA12 LEU 24 HB2 -0.99 -0.04 -0.00 -0.04 1.64 0.57 2dmdA12 LEU 24 HB3 -0.36 0.04 0.04 -0.04 1.64 1.32 2dmdA12 LEU 24 HG -0.04 0.07 -0.33 -0.04 1.64 1.30 2dmdA12 LEU 24 HD13 0.38 -0.01 -0.10 -0.04 0.93 1.15 2dmdA12 LEU 24 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.78 2dmdA12 LYS 25 H -0.18 0.53 -0.39 -0.55 8.42 7.82 2dmdA12 LYS 25 HA -0.07 -0.04 0.32 -0.75 4.32 3.79 2dmdA12 LYS 25 HB2 -0.09 0.06 0.13 -0.04 1.87 1.92 2dmdA12 LYS 25 HB3 -0.08 0.14 0.20 -0.04 1.79 2.01 2dmdA12 LYS 25 HG2 -0.05 -0.00 -0.13 -0.04 1.46 1.24 2dmdA12 LYS 25 HG3 -0.05 -0.04 0.01 -0.04 1.46 1.35 2dmdA12 LYS 25 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 2dmdA12 LYS 25 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.59 2dmdA12 LYS 25 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.89 2dmdA12 LYS 25 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 2dmdA12 THR 26 H -0.07 0.34 -0.00 -0.55 8.28 8.00 2dmdA12 THR 26 HA -0.05 0.03 0.53 -0.75 4.39 4.15 2dmdA12 THR 26 HB -0.02 -0.01 0.19 -0.04 4.32 4.44 2dmdA12 THR 26 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.04 2dmdA12 HIS 27 H 0.03 0.45 0.04 -0.55 8.41 8.39 2dmdA12 HIS 27 HA -0.02 -0.01 0.24 -0.75 4.63 4.08 2dmdA12 HIS 27 HB2 -0.00 -0.08 -0.08 -0.04 3.26 3.06 2dmdA12 HIS 27 HB3 -0.02 0.00 -0.13 -0.04 3.20 3.01 2dmdA12 HIS 27 HD2 0.59 -0.06 -0.13 -0.04 6.97 7.32 2dmdA12 HIS 27 HE1 0.20 0.03 -0.04 -0.04 7.75 7.89 2dmdA12 MET 28 H -0.03 0.49 -0.88 -0.55 8.47 7.50 2dmdA12 MET 28 HA -0.17 -0.10 0.41 -0.75 4.52 3.90 2dmdA12 MET 28 HB2 -0.06 0.36 0.24 -0.04 2.15 2.65 2dmdA12 MET 28 HB3 -0.05 -0.22 0.08 -0.04 2.03 1.79 2dmdA12 MET 28 HG2 0.07 0.04 0.01 -0.04 2.63 2.71 2dmdA12 MET 28 HG3 0.00 -0.02 -0.05 -0.04 2.56 2.45 2dmdA12 MET 28 HE3 0.23 -0.04 0.03 -0.04 2.10 2.28 2dmdA12 ARG 29 H -0.13 0.39 0.14 -0.55 8.46 8.31 2dmdA12 ARG 29 HA -0.10 -0.05 0.32 -0.75 4.34 3.76 2dmdA12 ARG 29 HB2 -0.26 0.14 -0.38 -0.04 1.90 1.36 2dmdA12 ARG 29 HB3 -0.12 -0.05 0.15 -0.04 1.80 1.73 2dmdA12 ARG 29 HG2 -0.09 0.21 0.05 -0.04 1.67 1.79 2dmdA12 ARG 29 HG3 -0.09 -0.06 -0.12 -0.04 1.67 1.35 2dmdA12 ARG 29 HD2 -0.05 -0.06 0.01 -0.04 3.22 3.08 2dmdA12 ARG 29 HD3 -0.05 -0.03 -0.00 -0.04 3.22 3.09 2dmdA12 CYS 30 H -0.11 -0.11 -0.90 -0.55 8.50 6.82 2dmdA12 CYS 30 HA -0.04 -0.08 0.20 -0.75 4.58 3.90 2dmdA12 CYS 30 HB2 -0.05 -0.09 -0.24 -0.04 2.97 2.56 2dmdA12 CYS 30 HB3 -0.05 0.27 0.26 -0.04 2.97 3.41 2dmdA12 HIS 31 H -0.10 0.11 0.07 -0.55 8.41 7.94 2dmdA12 HIS 31 HA -0.06 0.09 0.32 -0.75 4.63 4.23 2dmdA12 HIS 31 HB2 -0.04 -0.13 0.20 -0.04 3.26 3.25 2dmdA12 HIS 31 HB3 -0.04 0.01 -0.02 -0.04 3.20 3.11 2dmdA12 HIS 31 HD2 -0.09 0.01 0.00 -0.04 6.97 6.85 2dmdA12 HIS 31 HE1 -1.35 -0.14 -0.09 -0.04 7.75 6.13 2dmdA12 THR 32 H 0.09 0.11 0.03 -0.55 8.28 7.96 2dmdA12 THR 32 HA -0.00 0.16 0.67 -0.75 4.39 4.47 2dmdA12 THR 32 HB -0.03 -0.06 0.03 -0.04 4.32 4.22 2dmdA12 THR 32 HG23 0.00 0.03 -0.13 -0.04 1.22 1.08 2dmdA12 GLY 33 H -0.04 0.12 0.05 -0.55 8.43 8.02 2dmdA12 GLY 33 HA2 -0.05 0.05 0.29 -0.51 4.01 3.78 2dmdA12 GLY 33 HA3 -0.02 0.22 0.81 -0.51 4.01 4.51 2dmdA12 VAL 34 H -0.03 0.11 -0.03 -0.55 8.24 7.73 2dmdA12 VAL 34 HA -0.03 0.13 0.57 -0.75 4.13 4.05 2dmdA12 VAL 34 HB -0.03 0.01 -0.03 -0.04 2.12 2.03 2dmdA12 VAL 34 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.90 2dmdA12 VAL 34 HG23 -0.03 -0.01 0.03 -0.04 0.95 0.89 2dmdA12 LYS 35 H -0.06 -0.05 -0.09 -0.55 8.42 7.66 2dmdA12 LYS 35 HA -0.05 0.42 0.92 -0.75 4.32 4.86 2dmdA12 LYS 35 HB2 -0.06 -0.02 0.06 -0.04 1.87 1.81 2dmdA12 LYS 35 HB3 -0.08 -0.01 0.08 -0.04 1.79 1.74 2dmdA12 LYS 35 HG2 -0.12 -0.04 -0.16 -0.04 1.46 1.11 2dmdA12 LYS 35 HG3 -0.09 0.05 -0.49 -0.04 1.46 0.89 2dmdA12 LYS 35 HD2 -0.04 0.11 -0.73 -0.04 1.69 0.99 2dmdA12 LYS 35 HD3 -0.05 0.00 -0.19 -0.04 1.68 1.40 2dmdA12 LYS 35 HE2 -0.07 0.02 -0.12 -0.04 2.99 2.79 2dmdA12 LYS 35 HE3 -0.07 -0.06 -0.22 -0.04 2.99 2.60 2dmdA12 PRO 36 HA -0.21 0.05 0.35 -0.51 4.44 4.12 2dmdA12 PRO 36 HB2 -0.74 -0.02 0.03 -0.04 2.28 1.50 2dmdA12 PRO 36 HB3 -0.26 -0.00 0.06 -0.04 2.02 1.77 2dmdA12 PRO 36 HG2 -0.57 -0.05 -0.06 -0.04 2.03 1.31 2dmdA12 PRO 36 HG3 -0.21 0.06 0.03 -0.04 2.03 1.87 2dmdA12 PRO 36 HD2 -0.08 0.49 0.06 -0.04 3.68 4.10 2dmdA12 PRO 36 HD3 -0.11 0.16 -0.65 -0.04 3.65 3.01 2dmdA12 TYR 37 H -0.09 0.21 -0.80 -0.55 8.29 7.06 2dmdA12 TYR 37 HA 0.00 0.16 0.82 -0.75 4.56 4.79 2dmdA12 TYR 37 HB2 0.00 0.03 -0.10 -0.04 3.06 2.95 2dmdA12 TYR 37 HB3 0.03 -0.04 -0.09 -0.04 2.98 2.84 2dmdA12 TYR 37 HD2 0.01 0.02 -0.27 -0.04 7.15 6.87 2dmdA12 TYR 37 HE2 0.01 -0.05 -0.01 -0.04 6.85 6.76 2dmdA12 LYS 38 H 0.06 0.25 -0.00 -0.55 8.42 8.18 2dmdA12 LYS 38 HA -0.04 0.08 1.03 -0.75 4.32 4.64 2dmdA12 LYS 38 HB2 -0.01 -0.03 0.06 -0.04 1.87 1.85 2dmdA12 LYS 38 HB3 -0.03 0.19 -0.02 -0.04 1.79 1.89 2dmdA12 LYS 38 HG2 -0.11 -0.10 0.05 -0.04 1.46 1.26 2dmdA12 LYS 38 HG3 -0.05 0.09 -0.25 -0.04 1.46 1.20 2dmdA12 LYS 38 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.59 2dmdA12 LYS 38 HD3 -0.06 0.04 -0.06 -0.04 1.68 1.57 2dmdA12 LYS 38 HE2 -0.08 -0.09 -0.00 -0.04 2.99 2.78 2dmdA12 LYS 38 HE3 -0.05 0.11 0.04 -0.04 2.99 3.04 2dmdA12 CYS 39 H 0.02 0.21 0.09 -0.55 8.50 8.28 2dmdA12 CYS 39 HA 0.12 -0.05 0.38 -0.75 4.58 4.28 2dmdA12 CYS 39 HB2 0.12 -0.01 0.07 -0.04 2.97 3.11 2dmdA12 CYS 39 HB3 0.10 0.08 -0.03 -0.04 2.97 3.08 2dmdA12 LYS 40 H 0.08 -0.01 0.19 -0.55 8.42 8.13 2dmdA12 LYS 40 HA 0.04 0.22 0.60 -0.75 4.32 4.42 2dmdA12 LYS 40 HB2 0.04 0.01 0.16 -0.04 1.87 2.04 2dmdA12 LYS 40 HB3 0.03 -0.14 0.18 -0.04 1.79 1.83 2dmdA12 LYS 40 HG2 0.02 0.07 0.04 -0.04 1.46 1.55 2dmdA12 LYS 40 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2dmdA12 LYS 40 HD2 0.02 -0.06 -0.11 -0.04 1.69 1.49 2dmdA12 LYS 40 HD3 0.02 0.06 -0.25 -0.04 1.68 1.46 2dmdA12 LYS 40 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 2dmdA12 LYS 40 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 2dmdA12 THR 41 H 0.05 0.00 0.11 -0.55 8.28 7.90 2dmdA12 THR 41 HA 0.05 0.08 0.37 -0.75 4.39 4.13 2dmdA12 THR 41 HB 0.01 0.00 0.12 -0.04 4.32 4.41 2dmdA12 THR 41 HG23 0.09 -0.04 0.04 -0.04 1.22 1.26 2dmdA12 CYS 42 H 0.18 -0.09 -0.29 -0.55 8.50 7.75 2dmdA12 CYS 42 HA 0.13 0.18 0.68 -0.75 4.58 4.81 2dmdA12 CYS 42 HB2 0.20 -0.04 -0.04 -0.04 2.97 3.06 2dmdA12 CYS 42 HB3 0.22 -0.02 0.06 -0.04 2.97 3.19 2dmdA12 ASP 43 H 0.09 0.11 0.09 -0.55 8.40 8.14 2dmdA12 ASP 43 HA 0.03 0.33 0.69 -0.75 4.63 4.92 2dmdA12 ASP 43 HB2 0.04 0.02 0.05 -0.04 2.71 2.78 2dmdA12 ASP 43 HB3 0.05 -0.04 0.07 -0.04 2.70 2.73 2dmdA12 TYR 44 H 0.08 -0.04 -0.46 -0.55 8.29 7.32 2dmdA12 TYR 44 HA -0.06 0.11 0.57 -0.75 4.56 4.43 2dmdA12 TYR 44 HB2 -0.11 0.02 0.03 -0.04 3.06 2.96 2dmdA12 TYR 44 HB3 -0.52 -0.07 0.01 -0.04 2.98 2.36 2dmdA12 TYR 44 HD2 -0.32 -0.06 -0.09 -0.04 7.15 6.65 2dmdA12 TYR 44 HE2 -0.01 -0.08 -0.12 -0.04 6.85 6.60 2dmdA12 ALA 45 H -0.69 0.15 0.19 -0.55 8.40 7.50 2dmdA12 ALA 45 HA -0.35 0.19 0.98 -0.75 4.34 4.40 2dmdA12 ALA 45 HB3 -0.21 0.02 0.00 -0.04 1.41 1.18 2dmdA12 ALA 46 H -0.20 0.50 0.23 -0.55 8.40 8.38 2dmdA12 ALA 46 HA -0.13 0.10 0.96 -0.75 4.34 4.51 2dmdA12 ALA 46 HB3 0.12 -0.05 -0.03 -0.04 1.41 1.40 2dmdA12 ALA 47 H 0.01 0.11 0.16 -0.55 8.40 8.14 2dmdA12 ALA 47 HA -0.00 0.32 0.58 -0.75 4.34 4.48 2dmdA12 ALA 47 HB3 0.02 -0.00 0.14 -0.04 1.41 1.53 2dmdA12 ASP 48 H 0.09 -0.02 0.04 -0.55 8.40 7.96 2dmdA12 ASP 48 HA 0.28 0.34 0.84 -0.75 4.63 5.34 2dmdA12 ASP 48 HB2 0.07 0.10 -0.08 -0.04 2.71 2.76 2dmdA12 ASP 48 HB3 0.07 -0.18 0.01 -0.04 2.70 2.56 2dmdA12 SER 49 H 0.09 0.23 0.11 -0.55 8.46 8.34 2dmdA12 SER 49 HA -0.68 0.12 0.31 -0.75 4.49 3.48 2dmdA12 SER 49 HB2 -0.12 -0.05 0.11 -0.04 3.95 3.84 2dmdA12 SER 49 HB3 -0.29 0.06 0.02 -0.04 3.93 3.68 2dmdA12 SER 50 H -0.02 0.10 -0.17 -0.55 8.46 7.82 2dmdA12 SER 50 HA -0.01 0.10 0.33 -0.75 4.49 4.15 2dmdA12 SER 50 HB2 0.02 -0.06 0.04 -0.04 3.95 3.91 2dmdA12 SER 50 HB3 0.01 0.08 -0.02 -0.04 3.93 3.97 2dmdA12 SER 51 H 0.05 0.03 -0.23 -0.55 8.46 7.77 2dmdA12 SER 51 HA 0.10 0.07 0.34 -0.75 4.49 4.24 2dmdA12 SER 51 HB2 0.11 0.17 0.18 -0.04 3.95 4.36 2dmdA12 SER 51 HB3 0.18 0.08 0.09 -0.04 3.93 4.24 2dmdA12 LEU 52 H 0.10 0.41 -0.23 -0.55 8.37 8.10 2dmdA12 LEU 52 HA 0.34 0.01 0.37 -0.75 4.35 4.32 2dmdA12 LEU 52 HB2 0.12 0.06 0.03 -0.04 1.64 1.81 2dmdA12 LEU 52 HB3 0.03 0.13 0.04 -0.04 1.64 1.80 2dmdA12 LEU 52 HG 0.22 -0.09 -0.05 -0.04 1.64 1.67 2dmdA12 LEU 52 HD13 0.18 0.01 -0.20 -0.04 0.93 0.87 2dmdA12 LEU 52 HD23 0.09 0.00 -0.14 -0.04 0.89 0.80 2dmdA12 ASN 53 H 0.04 0.51 -0.13 -0.55 8.53 8.40 2dmdA12 ASN 53 HA 0.04 -0.01 0.38 -0.75 4.76 4.42 2dmdA12 ASN 53 HB2 0.01 0.10 0.22 -0.04 2.88 3.17 2dmdA12 ASN 53 HB3 0.01 -0.03 -0.01 -0.04 2.79 2.71 2dmdA12 ASN 53 HD21 -0.05 0.04 -0.37 -0.04 7.03 6.61 2dmdA12 ASN 53 HD22 -0.06 -0.04 -0.10 -0.04 7.74 7.50 2dmdA12 LYS 54 H 0.07 0.50 -0.38 -0.55 8.42 8.06 2dmdA12 LYS 54 HA 0.03 0.05 0.50 -0.75 4.32 4.15 2dmdA12 LYS 54 HB2 0.03 -0.07 0.03 -0.04 1.87 1.83 2dmdA12 LYS 54 HB3 0.05 0.18 0.11 -0.04 1.79 2.08 2dmdA12 LYS 54 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 2dmdA12 LYS 54 HG3 0.03 -0.03 0.07 -0.04 1.46 1.49 2dmdA12 LYS 54 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 2dmdA12 LYS 54 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 2dmdA12 LYS 54 HE2 0.02 0.06 -0.01 -0.04 2.99 3.02 2dmdA12 LYS 54 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2dmdA12 HIS 55 H 0.12 0.33 -0.24 -0.55 8.41 8.07 2dmdA12 HIS 55 HA -0.18 0.13 0.70 -0.75 4.63 4.53 2dmdA12 HIS 55 HB2 -0.76 -0.00 0.04 -0.04 3.26 2.50 2dmdA12 HIS 55 HB3 -0.05 0.08 0.20 -0.04 3.20 3.39 2dmdA12 HIS 55 HD2 0.12 0.01 -0.05 -0.04 6.97 7.00 2dmdA12 HIS 55 HE1 -0.02 -0.01 -0.06 -0.04 7.75 7.61 2dmdA12 LEU 56 H 0.12 0.74 0.17 -0.55 8.37 8.86 2dmdA12 LEU 56 HA -0.22 -0.02 0.33 -0.75 4.35 3.69 2dmdA12 LEU 56 HB2 0.07 0.08 0.01 -0.04 1.64 1.77 2dmdA12 LEU 56 HB3 0.19 -0.01 0.08 -0.04 1.64 1.86 2dmdA12 LEU 56 HG 0.29 0.11 0.09 -0.04 1.64 2.09 2dmdA12 LEU 56 HD13 0.09 -0.03 -0.21 -0.04 0.93 0.74 2dmdA12 LEU 56 HD23 0.30 -0.02 0.02 -0.04 0.89 1.15 2dmdA12 ARG 57 H -0.09 0.10 -1.21 -0.55 8.46 6.70 2dmdA12 ARG 57 HA -0.04 0.01 0.26 -0.75 4.34 3.82 2dmdA12 ARG 57 HB2 -0.04 0.23 -0.05 -0.04 1.90 2.00 2dmdA12 ARG 57 HB3 -0.03 -0.04 -0.05 -0.04 1.80 1.63 2dmdA12 ARG 57 HG2 -0.00 -0.08 0.02 -0.04 1.67 1.57 2dmdA12 ARG 57 HG3 0.00 0.30 0.08 -0.04 1.67 2.01 2dmdA12 ARG 57 HD2 0.02 -0.08 0.01 -0.04 3.22 3.13 2dmdA12 ARG 57 HD3 0.04 0.09 0.08 -0.04 3.22 3.40 2dmdA12 ILE 58 H -0.32 0.66 -0.23 -0.55 8.25 7.82 2dmdA12 ILE 58 HA -0.15 0.07 0.41 -0.75 4.18 3.76 2dmdA12 ILE 58 HB -0.18 -0.02 0.11 -0.04 1.89 1.75 2dmdA12 ILE 58 HG12 -0.39 -0.00 -0.48 -0.04 1.49 0.57 2dmdA12 ILE 58 HG13 -0.39 -0.08 -0.07 -0.04 1.21 0.63 2dmdA12 ILE 58 HG23 -0.26 -0.02 0.11 -0.04 0.93 0.72 2dmdA12 ILE 58 HD13 -1.55 -0.08 -0.11 -0.04 0.88 -0.90 2dmdA12 HIS 59 H -0.28 0.49 -0.52 -0.55 8.41 7.56 2dmdA12 HIS 59 HA -0.05 0.03 0.47 -0.75 4.63 4.33 2dmdA12 HIS 59 HB2 -0.05 0.24 0.23 -0.04 3.26 3.64 2dmdA12 HIS 59 HB3 -0.02 -0.09 0.21 -0.04 3.20 3.26 2dmdA12 HIS 59 HD2 -0.03 0.07 -0.06 -0.04 6.97 6.91 2dmdA12 HIS 59 HE1 0.21 -0.11 -0.02 -0.04 7.75 7.79 2dmdA12 SER 60 H -0.02 0.72 -0.50 -0.55 8.46 8.12 2dmdA12 SER 60 HA 0.01 0.03 0.61 -0.75 4.49 4.38 2dmdA12 SER 60 HB2 -0.00 0.05 -0.28 -0.04 3.95 3.67 2dmdA12 SER 60 HB3 -0.03 0.14 -0.03 -0.04 3.93 3.97 2dmdA12 ASP 61 H -0.01 0.03 0.12 -0.55 8.40 7.99 2dmdA12 ASP 61 HA -0.02 0.02 0.38 -0.75 4.63 4.26 2dmdA12 ASP 61 HB2 -0.02 0.04 0.02 -0.04 2.71 2.71 2dmdA12 ASP 61 HB3 -0.02 -0.02 0.16 -0.04 2.70 2.77 2dmdA12 GLU 62 H -0.03 0.02 0.16 -0.55 8.60 8.21 2dmdA12 GLU 62 HA -0.06 0.18 0.60 -0.75 4.29 4.26 2dmdA12 GLU 62 HB2 -0.05 0.09 0.08 -0.04 2.09 2.17 2dmdA12 GLU 62 HB3 -0.04 0.01 0.10 -0.04 1.99 2.03 2dmdA12 GLU 62 HG2 -0.04 -0.03 -0.10 -0.04 2.34 2.13 2dmdA12 GLU 62 HG3 -0.04 0.03 -0.05 -0.04 2.34 2.24 2dmdA12 ARG 63 H -0.07 0.18 0.13 -0.55 8.46 8.15 2dmdA12 ARG 63 HA -0.04 0.18 0.81 -0.75 4.34 4.53 2dmdA12 ARG 63 HB2 -0.08 0.08 -0.03 -0.04 1.90 1.83 2dmdA12 ARG 63 HB3 -0.01 0.07 -0.26 -0.04 1.80 1.56 2dmdA12 ARG 63 HG2 -0.08 -0.33 -0.46 -0.04 1.67 0.76 2dmdA12 ARG 63 HG3 -0.05 0.09 -0.34 -0.04 1.67 1.33 2dmdA12 ARG 63 HD2 -0.10 -0.04 -0.08 -0.04 3.22 2.96 2dmdA12 ARG 63 HD3 -0.20 -0.05 -0.42 -0.04 3.22 2.51 2dmdA12 PRO 64 HA -0.13 0.09 0.40 -0.51 4.44 4.30 2dmdA12 PRO 64 HB2 -0.38 0.00 -0.01 -0.04 2.28 1.85 2dmdA12 PRO 64 HB3 -0.15 0.02 0.09 -0.04 2.02 1.95 2dmdA12 PRO 64 HG2 -0.07 -0.00 0.04 -0.04 2.03 1.96 2dmdA12 PRO 64 HG3 -0.07 0.03 0.06 -0.04 2.03 2.01 2dmdA12 PRO 64 HD2 0.01 0.07 0.23 -0.04 3.68 3.94 2dmdA12 PRO 64 HD3 -0.04 0.18 0.19 -0.04 3.65 3.94 2dmdA12 PHE 65 H 0.04 0.10 -0.17 -0.55 8.34 7.77 2dmdA12 PHE 65 HA -0.03 0.16 0.84 -0.75 4.62 4.84 2dmdA12 PHE 65 HB2 -0.06 0.18 0.18 -0.04 3.15 3.42 2dmdA12 PHE 65 HB3 -0.04 -0.02 0.02 -0.04 3.06 2.98 2dmdA12 PHE 65 HD2 -0.02 0.01 -0.05 -0.04 7.28 7.18 2dmdA12 PHE 65 HE2 -0.01 -0.03 -0.09 -0.04 7.38 7.22 2dmdA12 PHE 65 HZ -0.00 -0.02 -0.04 -0.04 7.32 7.22 2dmdA12 LYS 66 H 0.18 0.19 0.19 -0.55 8.42 8.43 2dmdA12 LYS 66 HA -0.01 0.21 0.81 -0.75 4.32 4.58 2dmdA12 LYS 66 HB2 0.02 -0.08 -0.03 -0.04 1.87 1.74 2dmdA12 LYS 66 HB3 0.01 0.15 0.05 -0.04 1.79 1.96 2dmdA12 LYS 66 HG2 -0.03 0.07 0.00 -0.04 1.46 1.46 2dmdA12 LYS 66 HG3 -0.02 0.03 -0.92 -0.04 1.46 0.51 2dmdA12 LYS 66 HD2 -0.01 -0.07 -0.10 -0.04 1.69 1.47 2dmdA12 LYS 66 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.57 2dmdA12 LYS 66 HE2 -0.05 0.11 -0.17 -0.04 2.99 2.83 2dmdA12 LYS 66 HE3 -0.04 -0.08 -0.05 -0.04 2.99 2.78 2dmdA12 CYS 67 H 0.03 0.52 0.09 -0.55 8.50 8.59 2dmdA12 CYS 67 HA 0.09 0.04 0.73 -0.75 4.58 4.68 2dmdA12 CYS 67 HB2 0.10 -0.09 -0.07 -0.04 2.97 2.87 2dmdA12 CYS 67 HB3 0.17 0.33 0.02 -0.04 2.97 3.45 2dmdA12 GLN 68 H 0.07 0.03 0.13 -0.55 8.47 8.15 2dmdA12 GLN 68 HA 0.02 0.16 0.49 -0.75 4.36 4.28 2dmdA12 GLN 68 HB2 0.03 -0.10 0.19 -0.04 2.15 2.23 2dmdA12 GLN 68 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 2dmdA12 GLN 68 HG2 0.02 -0.02 0.02 -0.04 2.40 2.39 2dmdA12 GLN 68 HG3 0.02 0.05 0.00 -0.04 2.39 2.42 2dmdA12 GLN 68 HE21 0.03 0.02 -0.09 -0.04 6.97 6.88 2dmdA12 GLN 68 HE22 0.05 0.05 -0.06 -0.04 7.69 7.69 2dmdA12 ILE 69 H -0.04 -0.02 0.07 -0.55 8.25 7.71 2dmdA12 ILE 69 HA -0.09 0.07 0.37 -0.75 4.18 3.77 2dmdA12 ILE 69 HB -0.69 -0.15 0.18 -0.04 1.89 1.19 2dmdA12 ILE 69 HG12 -0.29 0.06 0.06 -0.04 1.49 1.28 2dmdA12 ILE 69 HG13 -0.13 0.01 0.07 -0.04 1.21 1.13 2dmdA12 ILE 69 HG23 -0.32 0.02 -0.07 -0.04 0.93 0.52 2dmdA12 ILE 69 HD13 -0.05 -0.01 0.11 -0.04 0.88 0.89 2dmdA12 CYS 70 H -0.04 -0.03 -0.05 -0.55 8.50 7.84 2dmdA12 CYS 70 HA 0.04 0.25 0.75 -0.75 4.58 4.86 2dmdA12 CYS 70 HB2 0.15 0.04 0.09 -0.04 2.97 3.21 2dmdA12 CYS 70 HB3 0.14 0.02 0.04 -0.04 2.97 3.13 2dmdA12 PRO 71 HA 0.04 0.19 0.41 -0.51 4.44 4.57 2dmdA12 PRO 71 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 2dmdA12 PRO 71 HB3 0.02 0.04 0.13 -0.04 2.02 2.17 2dmdA12 PRO 71 HG2 0.06 -0.00 -0.01 -0.04 2.03 2.04 2dmdA12 PRO 71 HG3 0.04 0.03 0.07 -0.04 2.03 2.13 2dmdA12 PRO 71 HD2 0.08 0.02 0.21 -0.04 3.68 3.95 2dmdA12 PRO 71 HD3 0.04 0.22 0.21 -0.04 3.65 4.08 2dmdA12 TYR 72 H 0.21 -0.12 -0.90 -0.55 8.29 6.93 2dmdA12 TYR 72 HA -0.02 0.05 0.29 -0.75 4.56 4.13 2dmdA12 TYR 72 HB2 0.13 -0.01 0.03 -0.04 3.06 3.17 2dmdA12 TYR 72 HB3 -0.04 -0.02 -0.08 -0.04 2.98 2.79 2dmdA12 TYR 72 HD2 -0.41 -0.01 -0.09 -0.04 7.15 6.59 2dmdA12 TYR 72 HE2 -0.16 -0.02 -0.10 -0.04 6.85 6.53 2dmdA12 ALA 73 H -1.60 0.20 0.17 -0.55 8.40 6.62 2dmdA12 ALA 73 HA -0.33 0.03 0.50 -0.75 4.34 3.78 2dmdA12 ALA 73 HB3 -0.20 0.11 0.04 -0.04 1.41 1.32 2dmdA12 SER 74 H -0.16 0.32 0.11 -0.55 8.46 8.18 2dmdA12 SER 74 HA -0.17 0.23 0.77 -0.75 4.49 4.56 2dmdA12 SER 74 HB2 -0.02 0.11 -0.21 -0.04 3.95 3.79 2dmdA12 SER 74 HB3 -0.03 0.00 -0.05 -0.04 3.93 3.81 2dmdA12 ARG 75 H -0.02 0.22 0.07 -0.55 8.46 8.18 2dmdA12 ARG 75 HA 0.06 0.13 0.67 -0.75 4.34 4.44 2dmdA12 ARG 75 HB2 0.00 -0.01 0.16 -0.04 1.90 2.01 2dmdA12 ARG 75 HB3 0.02 0.01 0.23 -0.04 1.80 2.02 2dmdA12 ARG 75 HG2 -0.02 0.03 -0.02 -0.04 1.67 1.62 2dmdA12 ARG 75 HG3 -0.03 0.03 -0.04 -0.04 1.67 1.59 2dmdA12 ARG 75 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 2dmdA12 ARG 75 HD3 -0.02 0.09 -0.06 -0.04 3.22 3.19 2dmdA12 ASN 76 H 0.08 0.41 -0.73 -0.55 8.53 7.75 2dmdA12 ASN 76 HA 0.09 0.15 0.51 -0.75 4.76 4.76 2dmdA12 ASN 76 HB2 -0.00 -0.03 -0.20 -0.04 2.88 2.61 2dmdA12 ASN 76 HB3 -0.03 -0.24 0.03 -0.04 2.79 2.51 2dmdA12 ASN 76 HD21 0.01 -0.17 0.14 -0.04 7.03 6.97 2dmdA12 ASN 76 HD22 0.02 0.07 0.08 -0.04 7.74 7.87 2dmdA12 SER 77 H -0.08 0.15 0.15 -0.55 8.46 8.13 2dmdA12 SER 77 HA -1.03 0.24 0.73 -0.75 4.49 3.68 2dmdA12 SER 77 HB2 -0.27 0.07 0.02 -0.04 3.95 3.73 2dmdA12 SER 77 HB3 -0.27 0.09 0.06 -0.04 3.93 3.77 2dmdA12 SER 78 H -0.10 0.09 0.12 -0.55 8.46 8.02 2dmdA12 SER 78 HA -0.07 0.14 0.41 -0.75 4.49 4.22 2dmdA12 SER 78 HB2 -0.03 -0.05 0.16 -0.04 3.95 3.99 2dmdA12 SER 78 HB3 -0.03 0.09 -0.03 -0.04 3.93 3.91 2dmdA12 GLN 79 H -0.04 0.07 -0.17 -0.55 8.47 7.78 2dmdA12 GLN 79 HA -0.00 0.08 0.27 -0.75 4.36 3.96 2dmdA12 GLN 79 HB2 -0.01 -0.09 -0.10 -0.04 2.15 1.91 2dmdA12 GLN 79 HB3 0.04 0.09 -0.15 -0.04 2.02 1.96 2dmdA12 GLN 79 HG2 0.02 0.07 -0.01 -0.04 2.40 2.44 2dmdA12 GLN 79 HG3 0.00 -0.04 0.00 -0.04 2.39 2.31 2dmdA12 GLN 79 HE21 0.02 0.04 -0.05 -0.04 6.97 6.93 2dmdA12 GLN 79 HE22 0.04 0.04 -0.05 -0.04 7.69 7.68 2dmdA12 LEU 80 H -0.09 0.09 -0.73 -0.55 8.37 7.09 2dmdA12 LEU 80 HA 0.04 0.03 0.32 -0.75 4.35 3.99 2dmdA12 LEU 80 HB2 -0.11 0.00 0.00 -0.04 1.64 1.49 2dmdA12 LEU 80 HB3 -0.23 0.19 0.10 -0.04 1.64 1.65 2dmdA12 LEU 80 HG 0.01 -0.03 -0.31 -0.04 1.64 1.27 2dmdA12 LEU 80 HD13 -0.02 0.00 -0.22 -0.04 0.93 0.65 2dmdA12 LEU 80 HD23 -0.13 0.03 -0.04 -0.04 0.89 0.70 2dmdA12 THR 81 H -0.08 0.43 -0.07 -0.55 8.28 8.02 2dmdA12 THR 81 HA -0.01 0.00 0.36 -0.75 4.39 3.99 2dmdA12 THR 81 HB -0.03 0.08 0.20 -0.04 4.32 4.52 2dmdA12 THR 81 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.08 2dmdA12 VAL 82 H -0.00 0.39 -0.21 -0.55 8.24 7.86 2dmdA12 VAL 82 HA -0.02 0.04 0.45 -0.75 4.13 3.85 2dmdA12 VAL 82 HB -0.00 0.09 0.08 -0.04 2.12 2.24 2dmdA12 VAL 82 HG13 -0.03 -0.00 -0.10 -0.04 0.97 0.80 2dmdA12 VAL 82 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.87 2dmdA12 HIS 83 H 0.08 0.45 -0.10 -0.55 8.41 8.30 2dmdA12 HIS 83 HA -0.16 -0.01 0.34 -0.75 4.63 4.05 2dmdA12 HIS 83 HB2 -0.15 -0.03 0.07 -0.04 3.26 3.11 2dmdA12 HIS 83 HB3 -0.02 0.10 0.22 -0.04 3.20 3.46 2dmdA12 HIS 83 HD2 0.05 0.03 -0.29 -0.04 6.97 6.72 2dmdA12 HIS 83 HE1 -0.36 -0.02 -0.04 -0.04 7.75 7.28 2dmdA12 LEU 84 H 0.12 0.56 -0.38 -0.55 8.37 8.12 2dmdA12 LEU 84 HA 0.06 -0.05 0.44 -0.75 4.35 4.05 2dmdA12 LEU 84 HB2 0.06 0.20 0.12 -0.04 1.64 1.98 2dmdA12 LEU 84 HB3 0.13 -0.10 0.07 -0.04 1.64 1.69 2dmdA12 LEU 84 HG 0.21 0.24 0.02 -0.04 1.64 2.07 2dmdA12 LEU 84 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.90 2dmdA12 LEU 84 HD23 0.26 -0.03 0.03 -0.04 0.89 1.11 2dmdA12 ARG 85 H -0.04 0.34 -0.15 -0.55 8.46 8.06 2dmdA12 ARG 85 HA -0.03 -0.06 0.34 -0.75 4.34 3.83 2dmdA12 ARG 85 HB2 -0.08 0.12 0.15 -0.04 1.90 2.06 2dmdA12 ARG 85 HB3 -0.05 -0.05 0.03 -0.04 1.80 1.69 2dmdA12 ARG 85 HG2 -0.02 0.14 0.28 -0.04 1.67 2.02 2dmdA12 ARG 85 HG3 -0.03 -0.11 0.11 -0.04 1.67 1.59 2dmdA12 ARG 85 HD2 -0.02 -0.04 0.02 -0.04 3.22 3.14 2dmdA12 ARG 85 HD3 -0.02 0.00 0.06 -0.04 3.22 3.22 2dmdA12 SER 86 H -0.22 0.23 -0.38 -0.55 8.46 7.55 2dmdA12 SER 86 HA -0.13 -0.02 0.34 -0.75 4.49 3.92 2dmdA12 SER 86 HB2 -0.55 0.13 0.15 -0.04 3.95 3.65 2dmdA12 SER 86 HB3 -0.27 -0.04 0.01 -0.04 3.93 3.59 2dmdA12 HIS 87 H -0.43 0.20 -0.08 -0.55 8.41 7.55 2dmdA12 HIS 87 HA -0.05 -0.04 0.41 -0.75 4.63 4.19 2dmdA12 HIS 87 HB2 -0.03 0.05 0.26 -0.04 3.26 3.49 2dmdA12 HIS 87 HB3 -0.02 -0.08 0.07 -0.04 3.20 3.13 2dmdA12 HIS 87 HD2 0.03 -0.07 0.11 -0.04 6.97 6.99 2dmdA12 HIS 87 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.65 2dmdA12 THR 88 H 0.08 0.18 -0.01 -0.55 8.28 7.99 2dmdA12 THR 88 HA 0.03 -0.08 0.39 -0.75 4.39 3.98 2dmdA12 THR 88 HB 0.01 -0.09 0.02 -0.04 4.32 4.23 2dmdA12 THR 88 HG23 0.04 -0.03 0.02 -0.04 1.22 1.21 2dmdA12 GLY 89 H 0.01 0.02 0.10 -0.55 8.43 8.01 2dmdA12 GLY 89 HA2 -0.00 -0.11 0.39 -0.51 4.01 3.78 2dmdA12 GLY 89 HA3 -0.00 0.26 0.61 -0.51 4.01 4.37 2dmdA12 ASP 90 H -0.00 0.13 0.08 -0.55 8.40 8.06 2dmdA12 ASP 90 HA 0.00 0.28 0.85 -0.75 4.63 5.01 2dmdA12 ASP 90 HB2 0.00 0.02 0.22 -0.04 2.71 2.91 2dmdA12 ASP 90 HB3 0.00 -0.00 0.05 -0.04 2.70 2.71 2dmdA12 SER 91 H -0.00 0.20 -0.40 -0.55 8.46 7.71 2dmdA12 SER 91 HA -0.00 0.05 0.82 -0.75 4.49 4.60 2dmdA12 SER 91 HB2 -0.01 -0.01 -0.00 -0.04 3.95 3.89 2dmdA12 SER 91 HB3 -0.01 -0.05 0.02 -0.04 3.93 3.86 2dmdA12 GLY 92 H -0.00 0.05 0.15 -0.55 8.43 8.08 2dmdA12 GLY 92 HA2 -0.00 -0.05 0.33 -0.51 4.01 3.78 2dmdA12 GLY 92 HA3 -0.00 0.08 0.41 -0.51 4.01 3.99 2dmdA12 PRO 93 HA -0.00 0.02 0.41 -0.51 4.44 4.36 2dmdA12 PRO 93 HB2 -0.00 0.12 -0.03 -0.04 2.28 2.33 2dmdA12 PRO 93 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.06 2dmdA12 PRO 93 HG2 -0.00 0.05 0.01 -0.04 2.03 2.05 2dmdA12 PRO 93 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 2dmdA12 PRO 93 HD2 -0.00 0.11 0.22 -0.04 3.68 3.96 2dmdA12 PRO 93 HD3 -0.00 0.06 0.17 -0.04 3.65 3.84 2dmdA12 SER 94 H 0.00 0.05 0.13 -0.55 8.46 8.10 2dmdA12 SER 94 HA 0.00 0.21 0.72 -0.75 4.49 4.66 2dmdA12 SER 94 HB2 0.00 -0.01 0.07 -0.04 3.95 3.97 2dmdA12 SER 94 HB3 0.00 -0.03 -0.03 -0.04 3.93 3.83 2dmdA12 SER 95 H 0.00 0.16 0.14 -0.55 8.46 8.21 2dmdA12 SER 95 HA 0.00 0.03 0.40 -0.75 4.49 4.16 2dmdA12 SER 95 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 2dmdA12 SER 95 HB3 0.01 -0.00 0.18 -0.04 3.93 4.07 2dmdA12 GLY 96 H 0.00 0.25 0.14 -0.55 8.43 8.27 2dmdA12 GLY 96 HA2 0.00 0.14 0.37 -0.51 4.01 4.01 2dmdA12 GLY 96 HA3 0.00 0.08 0.14 -0.51 4.01 3.72