============================================================================= 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 6.515 4.495 -7.436 -99.200 -91.000 PHE 18 1.000 2.976 -1.071 -1.107 -99.200 -91.000 HIS 27 0.900 4.217 -5.060 -2.068 -99.200 -91.000 HIS 31 0.900 3.842 -9.194 -4.571 -99.200 -91.000 TYR 37 0.840 -2.452 -29.612 -6.544 -99.200 -91.000 TYR 44 0.840 -6.921 -21.171 -3.367 -99.200 -91.000 HIS 55 0.900 -11.906 -21.751 -4.730 -99.200 -91.000 HIS 59 0.900 -15.801 -21.958 -8.147 -99.200 -91.000 PHE 65 1.000 -30.449 -10.278 -12.302 -99.200 -91.000 TYR 72 0.840 -24.214 -9.863 -3.892 -99.200 -91.000 HIS 83 0.900 -25.640 -6.135 -3.022 -99.200 -91.000 HIS 87 0.900 -23.866 -1.266 -2.559 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmdA16 GLY 1 HA2 0.00 -0.05 0.17 -0.51 4.01 3.63 2dmdA16 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.64 2dmdA16 SER 2 H 0.00 0.22 0.18 -0.55 8.46 8.32 2dmdA16 SER 2 HA 0.00 0.08 0.44 -0.75 4.49 4.26 2dmdA16 SER 2 HB2 0.00 0.21 -0.22 -0.04 3.95 3.90 2dmdA16 SER 2 HB3 0.00 -0.05 -0.10 -0.04 3.93 3.74 2dmdA16 SER 3 H 0.00 0.28 0.22 -0.55 8.46 8.41 2dmdA16 SER 3 HA 0.00 0.10 0.55 -0.75 4.49 4.39 2dmdA16 SER 3 HB2 0.00 -0.02 0.18 -0.04 3.95 4.08 2dmdA16 SER 3 HB3 0.00 0.12 -0.13 -0.04 3.93 3.88 2dmdA16 GLY 4 H 0.00 0.21 0.21 -0.55 8.43 8.32 2dmdA16 GLY 4 HA2 0.01 0.20 0.87 -0.51 4.01 4.58 2dmdA16 GLY 4 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 2dmdA16 SER 5 H 0.01 0.29 0.24 -0.55 8.46 8.44 2dmdA16 SER 5 HA 0.01 0.08 0.49 -0.75 4.49 4.31 2dmdA16 SER 5 HB2 0.01 0.01 0.17 -0.04 3.95 4.10 2dmdA16 SER 5 HB3 0.01 0.11 -0.29 -0.04 3.93 3.72 2dmdA16 SER 6 H 0.01 0.23 0.21 -0.55 8.46 8.37 2dmdA16 SER 6 HA 0.02 0.17 0.93 -0.75 4.49 4.86 2dmdA16 SER 6 HB2 0.02 -0.02 0.04 -0.04 3.95 3.95 2dmdA16 SER 6 HB3 0.03 0.04 -0.03 -0.04 3.93 3.93 2dmdA16 GLY 7 H 0.04 0.14 0.12 -0.55 8.43 8.19 2dmdA16 GLY 7 HA2 0.04 0.25 1.01 -0.51 4.01 4.80 2dmdA16 GLY 7 HA3 0.04 0.01 0.33 -0.51 4.01 3.88 2dmdA16 PRO 8 HA 0.12 -0.02 0.33 -0.51 4.44 4.35 2dmdA16 PRO 8 HB2 0.10 0.09 0.05 -0.04 2.28 2.48 2dmdA16 PRO 8 HB3 0.07 0.07 0.21 -0.04 2.02 2.33 2dmdA16 PRO 8 HG2 0.04 0.00 0.02 -0.04 2.03 2.06 2dmdA16 PRO 8 HG3 0.03 0.02 0.09 -0.04 2.03 2.13 2dmdA16 PRO 8 HD2 0.04 0.10 0.25 -0.04 3.68 4.03 2dmdA16 PRO 8 HD3 0.04 0.14 0.07 -0.04 3.65 3.85 2dmdA16 HIS 9 H 0.24 0.03 -0.05 -0.55 8.41 8.08 2dmdA16 HIS 9 HA 0.06 0.20 0.72 -0.75 4.63 4.85 2dmdA16 HIS 9 HB2 0.07 -0.10 0.11 -0.04 3.26 3.30 2dmdA16 HIS 9 HB3 0.08 0.03 -0.06 -0.04 3.20 3.20 2dmdA16 HIS 9 HD2 0.03 0.11 -0.18 -0.04 6.97 6.88 2dmdA16 HIS 9 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 2dmdA16 LYS 10 H 0.04 0.20 0.13 -0.55 8.42 8.23 2dmdA16 LYS 10 HA 0.13 0.25 1.04 -0.75 4.32 4.99 2dmdA16 LYS 10 HB2 0.03 -0.00 -0.08 -0.04 1.87 1.78 2dmdA16 LYS 10 HB3 0.02 -0.01 0.13 -0.04 1.79 1.90 2dmdA16 LYS 10 HG2 0.03 0.18 -0.15 -0.04 1.46 1.48 2dmdA16 LYS 10 HG3 0.02 0.01 -0.13 -0.04 1.46 1.32 2dmdA16 LYS 10 HD2 0.00 -0.03 -0.07 -0.04 1.69 1.55 2dmdA16 LYS 10 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 2dmdA16 LYS 10 HE2 -0.01 0.00 -0.19 -0.04 2.99 2.74 2dmdA16 LYS 10 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 2dmdA16 CYS 11 H 0.24 0.44 0.21 -0.55 8.50 8.84 2dmdA16 CYS 11 HA 0.21 0.07 0.35 -0.75 4.58 4.45 2dmdA16 CYS 11 HB2 0.45 0.18 0.21 -0.04 2.97 3.77 2dmdA16 CYS 11 HB3 0.23 -0.37 0.15 -0.04 2.97 2.94 2dmdA16 GLU 12 H 0.07 -0.08 0.24 -0.55 8.60 8.28 2dmdA16 GLU 12 HA 0.03 0.30 0.84 -0.75 4.29 4.70 2dmdA16 GLU 12 HB2 0.02 0.09 -0.06 -0.04 2.09 2.10 2dmdA16 GLU 12 HB3 0.01 -0.05 0.05 -0.04 1.99 1.96 2dmdA16 GLU 12 HG2 0.00 -0.02 -0.03 -0.04 2.34 2.26 2dmdA16 GLU 12 HG3 -0.00 0.03 -0.04 -0.04 2.34 2.29 2dmdA16 VAL 13 H -0.03 -0.17 0.20 -0.55 8.24 7.68 2dmdA16 VAL 13 HA -0.08 0.19 0.52 -0.75 4.13 4.01 2dmdA16 VAL 13 HB -0.37 0.09 0.00 -0.04 2.12 1.81 2dmdA16 VAL 13 HG13 -0.12 0.02 0.05 -0.04 0.97 0.88 2dmdA16 VAL 13 HG23 -0.62 -0.05 0.11 -0.04 0.95 0.34 2dmdA16 CYS 14 H -0.01 -0.24 -0.07 -0.55 8.50 7.63 2dmdA16 CYS 14 HA 0.03 0.31 0.87 -0.75 4.58 5.04 2dmdA16 CYS 14 HB2 0.16 0.08 -0.05 -0.04 2.97 3.11 2dmdA16 CYS 14 HB3 0.17 0.04 -0.10 -0.04 2.97 3.03 2dmdA16 GLY 15 H 0.13 -0.24 -0.06 -0.55 8.43 7.71 2dmdA16 GLY 15 HA2 0.06 0.16 0.08 -0.51 4.01 3.80 2dmdA16 GLY 15 HA3 0.03 0.29 0.76 -0.51 4.01 4.58 2dmdA16 LYS 16 H 0.13 -0.11 0.14 -0.55 8.42 8.02 2dmdA16 LYS 16 HA -0.15 0.27 0.87 -0.75 4.32 4.56 2dmdA16 LYS 16 HB2 0.08 -0.04 -0.02 -0.04 1.87 1.84 2dmdA16 LYS 16 HB3 -0.48 -0.04 -0.04 -0.04 1.79 1.20 2dmdA16 LYS 16 HG2 -0.38 0.00 -0.01 -0.04 1.46 1.03 2dmdA16 LYS 16 HG3 -0.47 -0.03 0.13 -0.04 1.46 1.05 2dmdA16 LYS 16 HD2 -0.07 0.08 -0.01 -0.04 1.69 1.64 2dmdA16 LYS 16 HD3 0.05 -0.02 -0.06 -0.04 1.68 1.60 2dmdA16 LYS 16 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 2dmdA16 LYS 16 HE3 -0.11 0.01 0.03 -0.04 2.99 2.87 2dmdA16 CYS 17 H -0.41 0.18 0.17 -0.55 8.50 7.88 2dmdA16 CYS 17 HA -0.21 0.23 0.94 -0.75 4.58 4.78 2dmdA16 CYS 17 HB2 -0.11 0.06 0.02 -0.04 2.97 2.89 2dmdA16 CYS 17 HB3 -0.12 0.04 -0.01 -0.04 2.97 2.84 2dmdA16 PHE 18 H 0.02 0.37 0.20 -0.55 8.34 8.39 2dmdA16 PHE 18 HA -0.03 0.18 0.79 -0.75 4.62 4.80 2dmdA16 PHE 18 HB2 -0.01 0.06 -0.07 -0.04 3.15 3.09 2dmdA16 PHE 18 HB3 -0.04 -0.16 0.11 -0.04 3.06 2.93 2dmdA16 PHE 18 HD2 -0.06 0.09 -0.09 -0.04 7.28 7.18 2dmdA16 PHE 18 HE2 -0.24 -0.03 -0.09 -0.04 7.38 6.97 2dmdA16 PHE 18 HZ -2.07 0.00 -0.09 -0.04 7.32 5.11 2dmdA16 SER 19 H 0.16 0.09 0.17 -0.55 8.46 8.33 2dmdA16 SER 19 HA 0.06 0.22 0.70 -0.75 4.49 4.71 2dmdA16 SER 19 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 2dmdA16 SER 19 HB3 0.04 -0.07 0.13 -0.04 3.93 4.00 2dmdA16 ARG 20 H 0.06 0.04 0.14 -0.55 8.46 8.15 2dmdA16 ARG 20 HA -0.00 0.27 0.86 -0.75 4.34 4.71 2dmdA16 ARG 20 HB2 -0.02 -0.08 0.17 -0.04 1.90 1.93 2dmdA16 ARG 20 HB3 -0.04 -0.05 0.12 -0.04 1.80 1.79 2dmdA16 ARG 20 HG2 -0.01 0.09 0.02 -0.04 1.67 1.73 2dmdA16 ARG 20 HG3 0.01 -0.03 -0.08 -0.04 1.67 1.53 2dmdA16 ARG 20 HD2 0.00 0.01 0.05 -0.04 3.22 3.24 2dmdA16 ARG 20 HD3 -0.02 -0.04 0.04 -0.04 3.22 3.16 2dmdA16 LYS 21 H -0.08 0.28 0.18 -0.55 8.42 8.24 2dmdA16 LYS 21 HA -0.27 0.06 0.43 -0.75 4.32 3.78 2dmdA16 LYS 21 HB2 -1.49 0.05 0.09 -0.04 1.87 0.48 2dmdA16 LYS 21 HB3 -0.30 0.15 0.13 -0.04 1.79 1.73 2dmdA16 LYS 21 HG2 -0.12 -0.02 0.13 -0.04 1.46 1.41 2dmdA16 LYS 21 HG3 -0.21 -0.03 -0.08 -0.04 1.46 1.10 2dmdA16 LYS 21 HD2 -0.15 0.02 -0.01 -0.04 1.69 1.50 2dmdA16 LYS 21 HD3 -0.03 0.08 0.04 -0.04 1.68 1.73 2dmdA16 LYS 21 HE2 -0.04 -0.01 0.03 -0.04 2.99 2.92 2dmdA16 LYS 21 HE3 -0.06 -0.03 -0.01 -0.04 2.99 2.85 2dmdA16 ASP 22 H -0.13 0.02 -0.31 -0.55 8.40 7.44 2dmdA16 ASP 22 HA -0.12 0.17 0.51 -0.75 4.63 4.43 2dmdA16 ASP 22 HB2 -0.07 0.06 0.07 -0.04 2.71 2.73 2dmdA16 ASP 22 HB3 -0.07 -0.05 0.08 -0.04 2.70 2.61 2dmdA16 LYS 23 H -0.10 0.07 -0.13 -0.55 8.42 7.70 2dmdA16 LYS 23 HA -0.12 0.05 0.30 -0.75 4.32 3.79 2dmdA16 LYS 23 HB2 -0.17 0.17 0.10 -0.04 1.87 1.93 2dmdA16 LYS 23 HB3 -0.29 0.06 -0.00 -0.04 1.79 1.52 2dmdA16 LYS 23 HG2 -0.05 -0.07 0.11 -0.04 1.46 1.41 2dmdA16 LYS 23 HG3 0.01 -0.07 0.11 -0.04 1.46 1.47 2dmdA16 LYS 23 HD2 -0.06 -0.01 0.05 -0.04 1.69 1.64 2dmdA16 LYS 23 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2dmdA16 LYS 23 HE2 0.05 -0.01 0.04 -0.04 2.99 3.03 2dmdA16 LYS 23 HE3 -0.03 0.01 0.01 -0.04 2.99 2.95 2dmdA16 LEU 24 H -0.24 0.16 -0.81 -0.55 8.37 6.94 2dmdA16 LEU 24 HA -0.42 0.01 0.29 -0.75 4.35 3.48 2dmdA16 LEU 24 HB2 -0.03 -0.02 -0.04 -0.04 1.64 1.51 2dmdA16 LEU 24 HB3 -0.04 0.24 0.05 -0.04 1.64 1.86 2dmdA16 LEU 24 HG 0.08 -0.00 -0.25 -0.04 1.64 1.43 2dmdA16 LEU 24 HD13 0.23 0.00 -0.17 -0.04 0.93 0.94 2dmdA16 LEU 24 HD23 0.22 0.03 -0.09 -0.04 0.89 1.01 2dmdA16 LYS 25 H -0.08 0.47 -0.05 -0.55 8.42 8.20 2dmdA16 LYS 25 HA -0.01 0.04 0.38 -0.75 4.32 3.98 2dmdA16 LYS 25 HB2 -0.05 0.12 0.21 -0.04 1.87 2.10 2dmdA16 LYS 25 HB3 -0.03 -0.01 0.00 -0.04 1.79 1.72 2dmdA16 LYS 25 HG2 -0.01 -0.00 0.08 -0.04 1.46 1.49 2dmdA16 LYS 25 HG3 -0.05 0.02 0.14 -0.04 1.46 1.54 2dmdA16 LYS 25 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 2dmdA16 LYS 25 HD3 -0.03 -0.02 0.03 -0.04 1.68 1.62 2dmdA16 LYS 25 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2dmdA16 LYS 25 HE3 -0.00 0.01 0.02 -0.04 2.99 2.97 2dmdA16 THR 26 H -0.06 0.23 -0.13 -0.55 8.28 7.77 2dmdA16 THR 26 HA -0.03 0.09 0.48 -0.75 4.39 4.17 2dmdA16 THR 26 HB -0.05 0.06 0.03 -0.04 4.32 4.32 2dmdA16 THR 26 HG23 -0.02 -0.00 0.03 -0.04 1.22 1.18 2dmdA16 HIS 27 H -0.05 0.50 -0.28 -0.55 8.41 8.03 2dmdA16 HIS 27 HA -0.11 -0.01 0.35 -0.75 4.63 4.12 2dmdA16 HIS 27 HB2 -0.54 -0.03 0.00 -0.04 3.26 2.65 2dmdA16 HIS 27 HB3 -0.29 0.16 0.20 -0.04 3.20 3.21 2dmdA16 HIS 27 HD2 0.21 -0.04 -0.06 -0.04 6.97 7.04 2dmdA16 HIS 27 HE1 0.16 0.04 -0.03 -0.04 7.75 7.87 2dmdA16 MET 28 H -0.03 0.43 -0.55 -0.55 8.47 7.78 2dmdA16 MET 28 HA 0.03 0.02 0.49 -0.75 4.52 4.30 2dmdA16 MET 28 HB2 0.00 0.14 0.08 -0.04 2.15 2.33 2dmdA16 MET 28 HB3 0.03 -0.03 0.13 -0.04 2.03 2.12 2dmdA16 MET 28 HG2 0.08 -0.13 0.02 -0.04 2.63 2.55 2dmdA16 MET 28 HG3 0.03 0.25 0.14 -0.04 2.56 2.94 2dmdA16 MET 28 HE3 0.06 -0.03 0.02 -0.04 2.10 2.11 2dmdA16 ARG 29 H -0.06 0.54 -0.31 -0.55 8.46 8.08 2dmdA16 ARG 29 HA -0.03 0.04 0.39 -0.75 4.34 3.99 2dmdA16 ARG 29 HB2 -0.04 0.20 0.15 -0.04 1.90 2.17 2dmdA16 ARG 29 HB3 -0.03 -0.06 0.07 -0.04 1.80 1.74 2dmdA16 ARG 29 HG2 -0.02 -0.03 0.07 -0.04 1.67 1.66 2dmdA16 ARG 29 HG3 -0.03 0.00 0.20 -0.04 1.67 1.81 2dmdA16 ARG 29 HD2 -0.02 -0.06 0.04 -0.04 3.22 3.14 2dmdA16 ARG 29 HD3 -0.02 -0.00 0.05 -0.04 3.22 3.20 2dmdA16 CYS 30 H -0.18 0.29 -0.60 -0.55 8.50 7.46 2dmdA16 CYS 30 HA -0.08 0.16 0.75 -0.75 4.58 4.66 2dmdA16 CYS 30 HB2 -0.09 -0.05 0.01 -0.04 2.97 2.80 2dmdA16 CYS 30 HB3 -0.26 0.08 0.07 -0.04 2.97 2.83 2dmdA16 HIS 31 H -0.05 0.51 -0.53 -0.55 8.41 7.80 2dmdA16 HIS 31 HA -0.04 0.13 0.92 -0.75 4.63 4.89 2dmdA16 HIS 31 HB2 -0.10 0.15 0.27 -0.04 3.26 3.54 2dmdA16 HIS 31 HB3 -0.05 -0.05 0.14 -0.04 3.20 3.20 2dmdA16 HIS 31 HD2 -0.35 -0.04 -0.07 -0.04 6.97 6.47 2dmdA16 HIS 31 HE1 0.06 0.00 -0.06 -0.04 7.75 7.71 2dmdA16 THR 32 H 0.05 0.28 -0.09 -0.55 8.28 7.97 2dmdA16 THR 32 HA 0.03 0.04 0.54 -0.75 4.39 4.25 2dmdA16 THR 32 HB 0.01 -0.02 -0.04 -0.04 4.32 4.23 2dmdA16 THR 32 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 2dmdA16 GLY 33 H 0.01 0.19 0.08 -0.55 8.43 8.17 2dmdA16 GLY 33 HA2 0.01 -0.00 0.36 -0.51 4.01 3.86 2dmdA16 GLY 33 HA3 0.02 0.13 0.50 -0.51 4.01 4.15 2dmdA16 VAL 34 H -0.00 0.23 0.14 -0.55 8.24 8.06 2dmdA16 VAL 34 HA -0.02 0.16 0.70 -0.75 4.13 4.22 2dmdA16 VAL 34 HB -0.03 0.04 -0.03 -0.04 2.12 2.06 2dmdA16 VAL 34 HG13 -0.01 -0.02 -0.25 -0.04 0.97 0.65 2dmdA16 VAL 34 HG23 -0.02 -0.01 -0.04 -0.04 0.95 0.83 2dmdA16 LYS 35 H -0.04 0.27 0.08 -0.55 8.42 8.18 2dmdA16 LYS 35 HA -0.06 0.19 0.82 -0.75 4.32 4.52 2dmdA16 LYS 35 HB2 -0.05 -0.04 -0.10 -0.04 1.87 1.64 2dmdA16 LYS 35 HB3 -0.01 0.18 0.02 -0.04 1.79 1.93 2dmdA16 LYS 35 HG2 -0.01 -0.14 -0.68 -0.04 1.46 0.59 2dmdA16 LYS 35 HG3 -0.01 -0.05 -0.43 -0.04 1.46 0.94 2dmdA16 LYS 35 HD2 0.03 -0.09 -0.03 -0.04 1.69 1.56 2dmdA16 LYS 35 HD3 -0.01 0.10 0.18 -0.04 1.68 1.91 2dmdA16 LYS 35 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 2dmdA16 LYS 35 HE3 -0.00 -0.02 -0.10 -0.04 2.99 2.83 2dmdA16 PRO 36 HA -0.15 0.10 0.42 -0.51 4.44 4.30 2dmdA16 PRO 36 HB2 -0.43 0.02 -0.01 -0.04 2.28 1.82 2dmdA16 PRO 36 HB3 -0.22 0.02 0.09 -0.04 2.02 1.88 2dmdA16 PRO 36 HG2 -0.94 0.04 0.10 -0.04 2.03 1.18 2dmdA16 PRO 36 HG3 -0.33 0.03 0.09 -0.04 2.03 1.78 2dmdA16 PRO 36 HD2 -0.16 0.18 0.28 -0.04 3.68 3.94 2dmdA16 PRO 36 HD3 -0.14 0.14 0.16 -0.04 3.65 3.77 2dmdA16 TYR 37 H -0.24 0.17 -0.17 -0.55 8.29 7.50 2dmdA16 TYR 37 HA -0.06 0.09 0.59 -0.75 4.56 4.42 2dmdA16 TYR 37 HB2 -0.11 0.26 0.19 -0.04 3.06 3.36 2dmdA16 TYR 37 HB3 -0.09 -0.07 -0.00 -0.04 2.98 2.78 2dmdA16 TYR 37 HD2 -0.04 0.19 -0.10 -0.04 7.15 7.16 2dmdA16 TYR 37 HE2 -0.02 0.05 0.00 -0.04 6.85 6.84 2dmdA16 LYS 38 H -0.00 0.33 0.20 -0.55 8.42 8.39 2dmdA16 LYS 38 HA -0.13 0.35 0.97 -0.75 4.32 4.76 2dmdA16 LYS 38 HB2 -0.04 -0.00 -0.02 -0.04 1.87 1.77 2dmdA16 LYS 38 HB3 -0.03 0.10 -0.13 -0.04 1.79 1.69 2dmdA16 LYS 38 HG2 -0.08 -0.02 -0.22 -0.04 1.46 1.10 2dmdA16 LYS 38 HG3 -0.07 0.03 -0.55 -0.04 1.46 0.83 2dmdA16 LYS 38 HD2 -0.04 -0.01 -0.06 -0.04 1.69 1.53 2dmdA16 LYS 38 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.53 2dmdA16 LYS 38 HE2 -0.05 0.10 0.03 -0.04 2.99 3.03 2dmdA16 LYS 38 HE3 -0.03 -0.05 -0.02 -0.04 2.99 2.85 2dmdA16 CYS 39 H -0.06 0.33 0.10 -0.55 8.50 8.32 2dmdA16 CYS 39 HA 0.04 -0.04 0.42 -0.75 4.58 4.25 2dmdA16 CYS 39 HB2 0.04 0.03 0.08 -0.04 2.97 3.08 2dmdA16 CYS 39 HB3 0.11 0.05 -0.06 -0.04 2.97 3.02 2dmdA16 LYS 40 H -0.00 0.06 0.21 -0.55 8.42 8.13 2dmdA16 LYS 40 HA -0.00 0.13 0.38 -0.75 4.32 4.07 2dmdA16 LYS 40 HB2 -0.02 0.03 0.05 -0.04 1.87 1.90 2dmdA16 LYS 40 HB3 -0.01 0.01 0.16 -0.04 1.79 1.91 2dmdA16 LYS 40 HG2 -0.07 -0.07 0.15 -0.04 1.46 1.43 2dmdA16 LYS 40 HG3 -0.06 0.01 0.00 -0.04 1.46 1.38 2dmdA16 LYS 40 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 2dmdA16 LYS 40 HD3 -0.04 0.00 0.04 -0.04 1.68 1.65 2dmdA16 LYS 40 HE2 -0.05 0.02 0.01 -0.04 2.99 2.92 2dmdA16 LYS 40 HE3 -0.13 -0.03 0.02 -0.04 2.99 2.81 2dmdA16 THR 41 H -0.02 -0.10 -0.13 -0.55 8.28 7.49 2dmdA16 THR 41 HA 0.02 0.16 0.64 -0.75 4.39 4.46 2dmdA16 THR 41 HB 0.05 -0.12 0.08 -0.04 4.32 4.30 2dmdA16 THR 41 HG23 0.07 0.01 -0.07 -0.04 1.22 1.19 2dmdA16 CYS 42 H 0.14 -0.12 -0.05 -0.55 8.50 7.92 2dmdA16 CYS 42 HA 0.11 0.18 0.49 -0.75 4.58 4.60 2dmdA16 CYS 42 HB2 0.23 -0.09 0.03 -0.04 2.97 3.10 2dmdA16 CYS 42 HB3 0.17 -0.01 0.12 -0.04 2.97 3.21 2dmdA16 ASP 43 H 0.09 0.12 0.06 -0.55 8.40 8.12 2dmdA16 ASP 43 HA 0.03 0.33 0.82 -0.75 4.63 5.06 2dmdA16 ASP 43 HB2 0.05 -0.03 0.10 -0.04 2.71 2.79 2dmdA16 ASP 43 HB3 0.04 -0.01 0.21 -0.04 2.70 2.90 2dmdA16 TYR 44 H 0.10 0.06 -0.27 -0.55 8.29 7.63 2dmdA16 TYR 44 HA -0.03 0.16 0.73 -0.75 4.56 4.66 2dmdA16 TYR 44 HB2 -0.11 0.04 0.02 -0.04 3.06 2.97 2dmdA16 TYR 44 HB3 -0.28 -0.08 0.07 -0.04 2.98 2.65 2dmdA16 TYR 44 HD2 -0.38 -0.05 -0.03 -0.04 7.15 6.65 2dmdA16 TYR 44 HE2 -0.04 0.03 -0.09 -0.04 6.85 6.70 2dmdA16 ALA 45 H 0.03 0.17 0.15 -0.55 8.40 8.20 2dmdA16 ALA 45 HA -0.30 0.35 0.92 -0.75 4.34 4.56 2dmdA16 ALA 45 HB3 -0.06 0.00 -0.03 -0.04 1.41 1.29 2dmdA16 ALA 46 H -0.30 0.80 0.25 -0.55 8.40 8.61 2dmdA16 ALA 46 HA -0.13 0.11 0.90 -0.75 4.34 4.47 2dmdA16 ALA 46 HB3 -0.18 0.03 -0.09 -0.04 1.41 1.13 2dmdA16 ALA 47 H 0.04 0.10 0.13 -0.55 8.40 8.11 2dmdA16 ALA 47 HA 0.09 0.14 0.53 -0.75 4.34 4.35 2dmdA16 ALA 47 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 2dmdA16 ASP 48 H 0.02 0.01 0.09 -0.55 8.40 7.97 2dmdA16 ASP 48 HA 0.01 0.25 0.71 -0.75 4.63 4.85 2dmdA16 ASP 48 HB2 0.00 0.10 0.09 -0.04 2.71 2.86 2dmdA16 ASP 48 HB3 -0.04 -0.16 0.04 -0.04 2.70 2.50 2dmdA16 SER 49 H -0.21 0.18 0.15 -0.55 8.46 8.04 2dmdA16 SER 49 HA -0.88 0.18 0.42 -0.75 4.49 3.45 2dmdA16 SER 49 HB2 -0.21 0.07 0.02 -0.04 3.95 3.79 2dmdA16 SER 49 HB3 -0.28 0.09 0.12 -0.04 3.93 3.81 2dmdA16 SER 50 H -0.11 0.11 0.00 -0.55 8.46 7.92 2dmdA16 SER 50 HA -0.04 0.11 0.35 -0.75 4.49 4.15 2dmdA16 SER 50 HB2 -0.03 -0.07 0.07 -0.04 3.95 3.89 2dmdA16 SER 50 HB3 -0.01 0.09 -0.02 -0.04 3.93 3.95 2dmdA16 SER 51 H -0.04 0.02 -0.33 -0.55 8.46 7.56 2dmdA16 SER 51 HA 0.05 0.07 0.28 -0.75 4.49 4.13 2dmdA16 SER 51 HB2 0.02 -0.09 0.07 -0.04 3.95 3.91 2dmdA16 SER 51 HB3 0.02 0.11 -0.02 -0.04 3.93 4.00 2dmdA16 LEU 52 H -0.07 0.28 -0.47 -0.55 8.37 7.56 2dmdA16 LEU 52 HA 0.19 0.05 0.44 -0.75 4.35 4.27 2dmdA16 LEU 52 HB2 -0.11 0.03 0.02 -0.04 1.64 1.54 2dmdA16 LEU 52 HB3 -0.10 0.12 0.09 -0.04 1.64 1.70 2dmdA16 LEU 52 HG 0.08 -0.08 -0.15 -0.04 1.64 1.45 2dmdA16 LEU 52 HD13 -0.10 -0.01 -0.20 -0.04 0.93 0.58 2dmdA16 LEU 52 HD23 0.04 0.01 -0.15 -0.04 0.89 0.75 2dmdA16 ASN 53 H -0.03 0.54 0.02 -0.55 8.53 8.52 2dmdA16 ASN 53 HA 0.03 -0.01 0.33 -0.75 4.76 4.36 2dmdA16 ASN 53 HB2 -0.01 0.08 0.23 -0.04 2.88 3.14 2dmdA16 ASN 53 HB3 0.01 -0.00 -0.05 -0.04 2.79 2.71 2dmdA16 ASN 53 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.89 2dmdA16 ASN 53 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.60 2dmdA16 LYS 54 H 0.05 0.51 -0.31 -0.55 8.42 8.12 2dmdA16 LYS 54 HA 0.04 0.02 0.33 -0.75 4.32 3.95 2dmdA16 LYS 54 HB2 0.04 -0.03 0.04 -0.04 1.87 1.88 2dmdA16 LYS 54 HB3 0.07 0.13 0.01 -0.04 1.79 1.96 2dmdA16 LYS 54 HG2 0.02 -0.02 0.06 -0.04 1.46 1.49 2dmdA16 LYS 54 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 2dmdA16 LYS 54 HD2 0.03 0.02 -0.30 -0.04 1.69 1.40 2dmdA16 LYS 54 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2dmdA16 LYS 54 HE2 0.04 0.06 -0.05 -0.04 2.99 2.99 2dmdA16 LYS 54 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 2dmdA16 HIS 55 H 0.21 0.41 -0.38 -0.55 8.41 8.10 2dmdA16 HIS 55 HA 0.05 0.02 0.49 -0.75 4.63 4.44 2dmdA16 HIS 55 HB2 0.22 0.01 0.15 -0.04 3.26 3.60 2dmdA16 HIS 55 HB3 0.19 0.07 0.20 -0.04 3.20 3.62 2dmdA16 HIS 55 HD2 0.29 -0.02 -0.11 -0.04 6.97 7.08 2dmdA16 HIS 55 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 2dmdA16 LEU 56 H 0.22 0.43 0.03 -0.55 8.37 8.50 2dmdA16 LEU 56 HA 0.18 -0.05 0.32 -0.75 4.35 4.05 2dmdA16 LEU 56 HB2 0.07 0.14 0.05 -0.04 1.64 1.85 2dmdA16 LEU 56 HB3 0.05 0.00 0.08 -0.04 1.64 1.73 2dmdA16 LEU 56 HG 0.14 0.05 -0.00 -0.04 1.64 1.78 2dmdA16 LEU 56 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 2dmdA16 LEU 56 HD23 0.05 -0.01 0.03 -0.04 0.89 0.91 2dmdA16 ARG 57 H 0.05 0.16 -1.17 -0.55 8.46 6.95 2dmdA16 ARG 57 HA 0.02 0.05 0.42 -0.75 4.34 4.08 2dmdA16 ARG 57 HB2 0.00 0.19 0.11 -0.04 1.90 2.17 2dmdA16 ARG 57 HB3 0.00 -0.09 0.01 -0.04 1.80 1.68 2dmdA16 ARG 57 HG2 0.03 -0.05 -0.07 -0.04 1.67 1.53 2dmdA16 ARG 57 HG3 0.03 0.07 0.10 -0.04 1.67 1.84 2dmdA16 ARG 57 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 2dmdA16 ARG 57 HD3 0.01 -0.06 -0.09 -0.04 3.22 3.04 2dmdA16 ILE 58 H -0.07 0.43 0.11 -0.55 8.25 8.17 2dmdA16 ILE 58 HA -0.09 -0.03 0.37 -0.75 4.18 3.68 2dmdA16 ILE 58 HB -0.18 -0.07 0.11 -0.04 1.89 1.70 2dmdA16 ILE 58 HG12 -0.61 0.15 0.02 -0.04 1.49 1.01 2dmdA16 ILE 58 HG13 -0.57 -0.05 -0.43 -0.04 1.21 0.12 2dmdA16 ILE 58 HG23 -0.15 -0.01 0.19 -0.04 0.93 0.93 2dmdA16 ILE 58 HD13 -0.63 -0.04 -0.02 -0.04 0.88 0.15 2dmdA16 HIS 59 H -0.03 0.24 -0.57 -0.55 8.41 7.51 2dmdA16 HIS 59 HA -0.06 -0.04 0.36 -0.75 4.63 4.14 2dmdA16 HIS 59 HB2 -0.04 0.23 0.13 -0.04 3.26 3.55 2dmdA16 HIS 59 HB3 -0.03 -0.04 0.01 -0.04 3.20 3.11 2dmdA16 HIS 59 HD2 -0.19 0.07 -0.24 -0.04 6.97 6.56 2dmdA16 HIS 59 HE1 0.06 -0.03 -0.04 -0.04 7.75 7.70 2dmdA16 SER 60 H -0.03 0.31 0.38 -0.55 8.46 8.57 2dmdA16 SER 60 HA 0.01 0.15 0.62 -0.75 4.49 4.51 2dmdA16 SER 60 HB2 -0.02 -0.12 0.25 -0.04 3.95 4.02 2dmdA16 SER 60 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.87 2dmdA16 ASP 61 H -0.01 0.17 0.18 -0.55 8.40 8.20 2dmdA16 ASP 61 HA 0.01 0.18 0.71 -0.75 4.63 4.78 2dmdA16 ASP 61 HB2 -0.00 0.03 0.11 -0.04 2.71 2.81 2dmdA16 ASP 61 HB3 0.00 0.06 -0.07 -0.04 2.70 2.66 2dmdA16 GLU 62 H 0.00 0.11 0.13 -0.55 8.60 8.29 2dmdA16 GLU 62 HA 0.00 0.14 0.59 -0.75 4.29 4.27 2dmdA16 GLU 62 HB2 0.00 -0.01 0.06 -0.04 2.09 2.11 2dmdA16 GLU 62 HB3 -0.01 0.01 -0.05 -0.04 1.99 1.89 2dmdA16 GLU 62 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.26 2dmdA16 GLU 62 HG3 0.01 0.02 0.01 -0.04 2.34 2.33 2dmdA16 ARG 63 H -0.03 0.19 0.06 -0.55 8.46 8.14 2dmdA16 ARG 63 HA -0.02 0.18 0.89 -0.75 4.34 4.63 2dmdA16 ARG 63 HB2 -0.08 0.02 0.05 -0.04 1.90 1.85 2dmdA16 ARG 63 HB3 -0.06 0.14 -0.13 -0.04 1.80 1.71 2dmdA16 ARG 63 HG2 -0.05 -0.20 -0.54 -0.04 1.67 0.84 2dmdA16 ARG 63 HG3 -0.05 0.04 -0.57 -0.04 1.67 1.06 2dmdA16 ARG 63 HD2 -0.14 0.04 -0.19 -0.04 3.22 2.89 2dmdA16 ARG 63 HD3 -0.20 0.07 -0.77 -0.04 3.22 2.28 2dmdA16 PRO 64 HA -0.10 0.07 0.42 -0.51 4.44 4.32 2dmdA16 PRO 64 HB2 -0.35 0.01 -0.02 -0.04 2.28 1.88 2dmdA16 PRO 64 HB3 -0.14 -0.01 0.08 -0.04 2.02 1.91 2dmdA16 PRO 64 HG2 -0.25 0.04 0.16 -0.04 2.03 1.94 2dmdA16 PRO 64 HG3 -0.13 0.01 0.11 -0.04 2.03 1.98 2dmdA16 PRO 64 HD2 -0.00 0.18 0.39 -0.04 3.68 4.20 2dmdA16 PRO 64 HD3 -0.05 0.13 0.06 -0.04 3.65 3.76 2dmdA16 PHE 65 H 0.00 0.21 0.01 -0.55 8.34 8.01 2dmdA16 PHE 65 HA -0.02 0.04 0.53 -0.75 4.62 4.42 2dmdA16 PHE 65 HB2 -0.04 0.23 0.10 -0.04 3.15 3.41 2dmdA16 PHE 65 HB3 -0.02 -0.06 -0.08 -0.04 3.06 2.85 2dmdA16 PHE 65 HD2 -0.00 0.11 -0.11 -0.04 7.28 7.23 2dmdA16 PHE 65 HE2 0.00 -0.03 -0.08 -0.04 7.38 7.23 2dmdA16 PHE 65 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.22 2dmdA16 LYS 66 H 0.17 0.16 0.15 -0.55 8.42 8.35 2dmdA16 LYS 66 HA 0.01 0.20 0.82 -0.75 4.32 4.60 2dmdA16 LYS 66 HB2 0.03 -0.09 0.03 -0.04 1.87 1.81 2dmdA16 LYS 66 HB3 0.02 0.13 -0.02 -0.04 1.79 1.88 2dmdA16 LYS 66 HG2 -0.00 0.00 -0.83 -0.04 1.46 0.59 2dmdA16 LYS 66 HG3 -0.01 -0.06 -0.09 -0.04 1.46 1.26 2dmdA16 LYS 66 HD2 -0.02 0.03 0.03 -0.04 1.69 1.68 2dmdA16 LYS 66 HD3 -0.06 0.07 0.17 -0.04 1.68 1.82 2dmdA16 LYS 66 HE2 -0.04 -0.10 0.02 -0.04 2.99 2.82 2dmdA16 LYS 66 HE3 -0.04 0.33 0.01 -0.04 2.99 3.25 2dmdA16 CYS 67 H 0.06 0.35 -0.04 -0.55 8.50 8.32 2dmdA16 CYS 67 HA 0.12 -0.04 0.51 -0.75 4.58 4.40 2dmdA16 CYS 67 HB2 0.18 -0.07 -0.03 -0.04 2.97 3.01 2dmdA16 CYS 67 HB3 0.21 0.28 0.07 -0.04 2.97 3.49 2dmdA16 GLN 68 H 0.08 0.04 0.17 -0.55 8.47 8.22 2dmdA16 GLN 68 HA 0.03 0.14 0.37 -0.75 4.36 4.15 2dmdA16 GLN 68 HB2 0.04 -0.10 0.18 -0.04 2.15 2.23 2dmdA16 GLN 68 HB3 0.02 0.04 -0.02 -0.04 2.02 2.02 2dmdA16 GLN 68 HG2 0.03 0.05 0.03 -0.04 2.40 2.47 2dmdA16 GLN 68 HG3 0.05 0.01 0.08 -0.04 2.39 2.49 2dmdA16 GLN 68 HE21 0.02 0.03 0.00 -0.04 6.97 6.98 2dmdA16 GLN 68 HE22 0.02 -0.02 0.00 -0.04 7.69 7.65 2dmdA16 ILE 69 H 0.00 -0.02 -0.00 -0.55 8.25 7.68 2dmdA16 ILE 69 HA -0.06 0.06 0.37 -0.75 4.18 3.79 2dmdA16 ILE 69 HB -0.42 -0.13 0.13 -0.04 1.89 1.43 2dmdA16 ILE 69 HG12 -0.09 0.04 0.06 -0.04 1.49 1.46 2dmdA16 ILE 69 HG13 -0.04 -0.09 0.11 -0.04 1.21 1.15 2dmdA16 ILE 69 HG23 -0.30 0.01 -0.09 -0.04 0.93 0.51 2dmdA16 ILE 69 HD13 -0.09 0.01 0.08 -0.04 0.88 0.84 2dmdA16 CYS 70 H -0.05 -0.04 -0.12 -0.55 8.50 7.74 2dmdA16 CYS 70 HA 0.01 0.26 0.82 -0.75 4.58 4.92 2dmdA16 CYS 70 HB2 0.12 0.04 0.07 -0.04 2.97 3.16 2dmdA16 CYS 70 HB3 0.00 0.01 -0.00 -0.04 2.97 2.94 2dmdA16 PRO 71 HA 0.04 0.20 0.39 -0.51 4.44 4.56 2dmdA16 PRO 71 HB2 0.04 -0.01 0.09 -0.04 2.28 2.36 2dmdA16 PRO 71 HB3 0.03 0.05 0.11 -0.04 2.02 2.17 2dmdA16 PRO 71 HG2 0.07 -0.02 -0.02 -0.04 2.03 2.01 2dmdA16 PRO 71 HG3 0.04 0.04 0.06 -0.04 2.03 2.13 2dmdA16 PRO 71 HD2 0.07 0.01 0.19 -0.04 3.68 3.91 2dmdA16 PRO 71 HD3 0.03 0.22 0.20 -0.04 3.65 4.06 2dmdA16 TYR 72 H 0.21 -0.11 -1.00 -0.55 8.29 6.84 2dmdA16 TYR 72 HA 0.01 0.03 0.27 -0.75 4.56 4.11 2dmdA16 TYR 72 HB2 0.12 -0.01 0.02 -0.04 3.06 3.16 2dmdA16 TYR 72 HB3 -0.06 -0.02 -0.06 -0.04 2.98 2.80 2dmdA16 TYR 72 HD2 -0.33 -0.01 -0.09 -0.04 7.15 6.68 2dmdA16 TYR 72 HE2 -0.15 -0.06 -0.11 -0.04 6.85 6.49 2dmdA16 ALA 73 H -1.61 0.16 0.18 -0.55 8.40 6.58 2dmdA16 ALA 73 HA -0.35 0.19 0.64 -0.75 4.34 4.07 2dmdA16 ALA 73 HB3 -0.20 0.03 0.02 -0.04 1.41 1.22 2dmdA16 SER 74 H -0.16 0.53 0.15 -0.55 8.46 8.44 2dmdA16 SER 74 HA -0.15 0.12 0.73 -0.75 4.49 4.44 2dmdA16 SER 74 HB2 0.01 0.05 -0.29 -0.04 3.95 3.67 2dmdA16 SER 74 HB3 0.01 0.08 -0.10 -0.04 3.93 3.89 2dmdA16 ARG 75 H 0.01 0.08 0.16 -0.55 8.46 8.15 2dmdA16 ARG 75 HA 0.05 0.17 0.75 -0.75 4.34 4.56 2dmdA16 ARG 75 HB2 0.00 0.10 0.07 -0.04 1.90 2.03 2dmdA16 ARG 75 HB3 0.02 -0.11 0.15 -0.04 1.80 1.83 2dmdA16 ARG 75 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 2dmdA16 ARG 75 HG3 0.04 -0.04 -0.11 -0.04 1.67 1.52 2dmdA16 ARG 75 HD2 0.00 0.10 0.21 -0.04 3.22 3.49 2dmdA16 ARG 75 HD3 0.00 0.01 0.04 -0.04 3.22 3.23 2dmdA16 ASN 76 H 0.05 -0.03 0.08 -0.55 8.53 8.09 2dmdA16 ASN 76 HA 0.10 0.22 0.61 -0.75 4.76 4.94 2dmdA16 ASN 76 HB2 0.02 -0.09 0.02 -0.04 2.88 2.78 2dmdA16 ASN 76 HB3 0.03 -0.09 0.17 -0.04 2.79 2.86 2dmdA16 ASN 76 HD21 0.02 -0.05 0.04 -0.04 7.03 7.01 2dmdA16 ASN 76 HD22 0.02 0.09 0.03 -0.04 7.74 7.85 2dmdA16 SER 77 H 0.02 0.10 0.16 -0.55 8.46 8.20 2dmdA16 SER 77 HA -0.57 0.27 0.70 -0.75 4.49 4.13 2dmdA16 SER 77 HB2 0.05 0.06 0.10 -0.04 3.95 4.13 2dmdA16 SER 77 HB3 -0.06 -0.04 0.11 -0.04 3.93 3.90 2dmdA16 SER 78 H -0.04 0.11 0.12 -0.55 8.46 8.11 2dmdA16 SER 78 HA -0.05 0.12 0.36 -0.75 4.49 4.16 2dmdA16 SER 78 HB2 -0.02 0.08 0.13 -0.04 3.95 4.10 2dmdA16 SER 78 HB3 -0.01 -0.07 0.14 -0.04 3.93 3.94 2dmdA16 GLN 79 H -0.01 0.04 -0.27 -0.55 8.47 7.68 2dmdA16 GLN 79 HA 0.01 0.08 0.28 -0.75 4.36 3.97 2dmdA16 GLN 79 HB2 0.03 -0.00 -0.12 -0.04 2.15 2.01 2dmdA16 GLN 79 HB3 0.08 0.09 -0.05 -0.04 2.02 2.10 2dmdA16 GLN 79 HG2 0.02 -0.09 0.03 -0.04 2.40 2.31 2dmdA16 GLN 79 HG3 0.03 -0.02 0.02 -0.04 2.39 2.38 2dmdA16 GLN 79 HE21 0.06 -0.00 0.01 -0.04 6.97 7.00 2dmdA16 GLN 79 HE22 0.03 0.05 0.01 -0.04 7.69 7.74 2dmdA16 LEU 80 H -0.06 0.22 -0.56 -0.55 8.37 7.42 2dmdA16 LEU 80 HA 0.07 0.02 0.37 -0.75 4.35 4.06 2dmdA16 LEU 80 HB2 -0.09 -0.00 -0.02 -0.04 1.64 1.49 2dmdA16 LEU 80 HB3 -0.25 0.20 0.10 -0.04 1.64 1.65 2dmdA16 LEU 80 HG -0.01 -0.02 -0.30 -0.04 1.64 1.28 2dmdA16 LEU 80 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 2dmdA16 LEU 80 HD23 -0.20 0.00 -0.10 -0.04 0.89 0.54 2dmdA16 THR 81 H -0.08 0.42 -0.04 -0.55 8.28 8.04 2dmdA16 THR 81 HA -0.03 0.01 0.33 -0.75 4.39 3.95 2dmdA16 THR 81 HB -0.03 0.08 0.17 -0.04 4.32 4.49 2dmdA16 THR 81 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.10 2dmdA16 VAL 82 H -0.01 0.44 -0.25 -0.55 8.24 7.87 2dmdA16 VAL 82 HA -0.04 0.09 0.50 -0.75 4.13 3.92 2dmdA16 VAL 82 HB -0.01 0.08 0.05 -0.04 2.12 2.19 2dmdA16 VAL 82 HG13 -0.04 -0.01 -0.04 -0.04 0.97 0.84 2dmdA16 VAL 82 HG23 -0.02 0.00 -0.05 -0.04 0.95 0.84 2dmdA16 HIS 83 H 0.05 0.43 -0.11 -0.55 8.41 8.24 2dmdA16 HIS 83 HA -0.19 0.02 0.37 -0.75 4.63 4.08 2dmdA16 HIS 83 HB2 -0.26 -0.02 0.08 -0.04 3.26 3.02 2dmdA16 HIS 83 HB3 -0.08 0.06 0.24 -0.04 3.20 3.38 2dmdA16 HIS 83 HD2 0.02 0.04 -0.24 -0.04 6.97 6.74 2dmdA16 HIS 83 HE1 -0.19 -0.02 -0.05 -0.04 7.75 7.45 2dmdA16 LEU 84 H 0.05 0.61 -0.31 -0.55 8.37 8.17 2dmdA16 LEU 84 HA -0.12 -0.03 0.37 -0.75 4.35 3.81 2dmdA16 LEU 84 HB2 0.00 0.26 0.06 -0.04 1.64 1.92 2dmdA16 LEU 84 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 2dmdA16 LEU 84 HG 0.19 0.06 -0.01 -0.04 1.64 1.84 2dmdA16 LEU 84 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 2dmdA16 LEU 84 HD23 0.18 -0.03 0.03 -0.04 0.89 1.03 2dmdA16 ARG 85 H -0.14 0.45 -0.61 -0.55 8.46 7.61 2dmdA16 ARG 85 HA -0.09 0.01 0.34 -0.75 4.34 3.85 2dmdA16 ARG 85 HB2 -0.12 0.10 0.08 -0.04 1.90 1.93 2dmdA16 ARG 85 HB3 -0.08 -0.05 0.15 -0.04 1.80 1.78 2dmdA16 ARG 85 HG2 -0.06 0.04 0.17 -0.04 1.67 1.77 2dmdA16 ARG 85 HG3 -0.06 -0.11 0.15 -0.04 1.67 1.61 2dmdA16 ARG 85 HD2 -0.04 -0.08 0.02 -0.04 3.22 3.08 2dmdA16 ARG 85 HD3 -0.05 0.00 0.05 -0.04 3.22 3.18 2dmdA16 SER 86 H -0.47 0.42 -0.69 -0.55 8.46 7.18 2dmdA16 SER 86 HA -0.22 0.10 0.57 -0.75 4.49 4.18 2dmdA16 SER 86 HB2 -0.99 0.03 0.07 -0.04 3.95 3.02 2dmdA16 SER 86 HB3 -0.33 -0.08 0.07 -0.04 3.93 3.55 2dmdA16 HIS 87 H -0.47 0.45 -0.14 -0.55 8.41 7.70 2dmdA16 HIS 87 HA -0.06 0.15 0.77 -0.75 4.63 4.74 2dmdA16 HIS 87 HB2 -0.04 0.03 0.19 -0.04 3.26 3.40 2dmdA16 HIS 87 HB3 -0.03 -0.04 0.17 -0.04 3.20 3.26 2dmdA16 HIS 87 HD2 -0.01 -0.03 0.05 -0.04 6.97 6.93 2dmdA16 HIS 87 HE1 -0.10 0.00 -0.07 -0.04 7.75 7.54 2dmdA16 THR 88 H -0.06 0.37 -0.70 -0.55 8.28 7.34 2dmdA16 THR 88 HA 0.00 -0.05 0.43 -0.75 4.39 4.01 2dmdA16 THR 88 HB 0.01 0.16 -0.17 -0.04 4.32 4.28 2dmdA16 THR 88 HG23 -0.04 -0.01 -0.13 -0.04 1.22 1.01 2dmdA16 GLY 89 H -0.01 0.06 0.10 -0.55 8.43 8.03 2dmdA16 GLY 89 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.78 2dmdA16 GLY 89 HA3 -0.03 0.22 0.78 -0.51 4.01 4.48 2dmdA16 ASP 90 H -0.01 0.04 0.01 -0.55 8.40 7.89 2dmdA16 ASP 90 HA -0.02 0.23 0.91 -0.75 4.63 5.00 2dmdA16 ASP 90 HB2 -0.01 0.00 0.06 -0.04 2.71 2.72 2dmdA16 ASP 90 HB3 -0.01 0.11 -0.08 -0.04 2.70 2.67 2dmdA16 SER 91 H -0.01 0.32 -0.07 -0.55 8.46 8.16 2dmdA16 SER 91 HA -0.01 0.09 0.62 -0.75 4.49 4.43 2dmdA16 SER 91 HB2 -0.01 0.02 -0.00 -0.04 3.95 3.92 2dmdA16 SER 91 HB3 -0.01 0.05 -0.20 -0.04 3.93 3.73 2dmdA16 GLY 92 H -0.01 0.20 -0.05 -0.55 8.43 8.02 2dmdA16 GLY 92 HA2 -0.01 0.05 0.43 -0.51 4.01 3.97 2dmdA16 GLY 92 HA3 -0.01 0.07 0.39 -0.51 4.01 3.95 2dmdA16 PRO 93 HA -0.01 0.04 0.46 -0.51 4.44 4.43 2dmdA16 PRO 93 HB2 -0.01 0.10 -0.10 -0.04 2.28 2.24 2dmdA16 PRO 93 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2dmdA16 PRO 93 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.01 2dmdA16 PRO 93 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 2dmdA16 PRO 93 HD2 -0.01 0.07 0.09 -0.04 3.68 3.80 2dmdA16 PRO 93 HD3 -0.01 0.14 0.12 -0.04 3.65 3.87 2dmdA16 SER 94 H -0.00 0.09 0.16 -0.55 8.46 8.16 2dmdA16 SER 94 HA -0.00 0.04 0.47 -0.75 4.49 4.24 2dmdA16 SER 94 HB2 -0.00 -0.05 0.19 -0.04 3.95 4.05 2dmdA16 SER 94 HB3 -0.00 0.07 0.02 -0.04 3.93 3.98 2dmdA16 SER 95 H -0.00 0.12 0.25 -0.55 8.46 8.28 2dmdA16 SER 95 HA -0.00 0.14 0.75 -0.75 4.49 4.62 2dmdA16 SER 95 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2dmdA16 SER 95 HB3 -0.00 0.04 0.06 -0.04 3.93 3.98 2dmdA16 GLY 96 H -0.00 0.16 0.05 -0.55 8.43 8.10 2dmdA16 GLY 96 HA2 -0.00 0.22 0.57 -0.51 4.01 4.29 2dmdA16 GLY 96 HA3 -0.00 0.06 0.13 -0.51 4.01 3.69