============================================================================= 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 14.690 6.261 -10.215 -99.200 -91.000 PHE 18 1.000 9.481 2.318 -1.154 -99.200 -91.000 HIS 27 0.900 7.308 -1.556 -2.146 -99.200 -91.000 HIS 31 0.900 4.720 -4.914 -4.828 -99.200 -91.000 TYR 37 0.840 -2.343 -24.092 -7.916 -99.200 -91.000 TYR 44 0.840 -8.215 -19.842 -1.175 -99.200 -91.000 HIS 55 0.900 -13.181 -20.651 -2.925 -99.200 -91.000 HIS 59 0.900 -17.481 -20.632 -5.289 -99.200 -91.000 PHE 65 1.000 -35.190 -15.404 -9.633 -99.200 -91.000 TYR 72 0.840 -27.717 -13.244 -1.913 -99.200 -91.000 HIS 83 0.900 -27.006 -9.020 -3.110 -99.200 -91.000 HIS 87 0.900 -23.388 -6.048 -5.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmdA9 GLY 1 HA2 -0.00 -0.03 0.17 -0.51 4.01 3.64 2dmdA9 GLY 1 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.61 2dmdA9 SER 2 H -0.00 0.21 0.14 -0.55 8.46 8.27 2dmdA9 SER 2 HA -0.00 0.06 0.47 -0.75 4.49 4.27 2dmdA9 SER 2 HB2 -0.00 -0.06 -0.21 -0.04 3.95 3.64 2dmdA9 SER 2 HB3 -0.00 -0.01 -0.00 -0.04 3.93 3.87 2dmdA9 SER 3 H -0.00 0.28 0.22 -0.55 8.46 8.41 2dmdA9 SER 3 HA -0.00 0.13 0.55 -0.75 4.49 4.41 2dmdA9 SER 3 HB2 -0.00 -0.03 -0.10 -0.04 3.95 3.78 2dmdA9 SER 3 HB3 -0.00 -0.05 0.13 -0.04 3.93 3.97 2dmdA9 GLY 4 H -0.00 0.26 0.21 -0.55 8.43 8.35 2dmdA9 GLY 4 HA2 -0.00 0.04 0.41 -0.51 4.01 3.95 2dmdA9 GLY 4 HA3 -0.00 0.10 0.43 -0.51 4.01 4.03 2dmdA9 SER 5 H -0.01 0.29 0.24 -0.55 8.46 8.43 2dmdA9 SER 5 HA -0.01 0.11 0.47 -0.75 4.49 4.30 2dmdA9 SER 5 HB2 -0.01 0.12 -0.25 -0.04 3.95 3.78 2dmdA9 SER 5 HB3 -0.01 -0.02 -0.09 -0.04 3.93 3.76 2dmdA9 SER 6 H -0.02 0.30 0.21 -0.55 8.46 8.40 2dmdA9 SER 6 HA -0.02 0.04 0.46 -0.75 4.49 4.22 2dmdA9 SER 6 HB2 -0.01 0.19 -0.08 -0.04 3.95 4.01 2dmdA9 SER 6 HB3 -0.02 -0.00 -0.10 -0.04 3.93 3.77 2dmdA9 GLY 7 H -0.05 0.14 0.06 -0.55 8.43 8.03 2dmdA9 GLY 7 HA2 -0.08 0.26 0.97 -0.51 4.01 4.64 2dmdA9 GLY 7 HA3 -0.11 -0.02 0.35 -0.51 4.01 3.73 2dmdA9 PRO 8 HA -0.05 0.05 0.49 -0.51 4.44 4.43 2dmdA9 PRO 8 HB2 -0.01 0.07 -0.04 -0.04 2.28 2.27 2dmdA9 PRO 8 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2dmdA9 PRO 8 HG2 -0.04 0.03 0.04 -0.04 2.03 2.03 2dmdA9 PRO 8 HG3 -0.03 0.03 0.02 -0.04 2.03 2.01 2dmdA9 PRO 8 HD2 -0.06 0.16 0.16 -0.04 3.68 3.89 2dmdA9 PRO 8 HD3 -0.04 0.06 -0.19 -0.04 3.65 3.44 2dmdA9 HIS 9 H 0.07 0.18 0.18 -0.55 8.41 8.29 2dmdA9 HIS 9 HA 0.03 0.22 0.93 -0.75 4.63 5.06 2dmdA9 HIS 9 HB2 0.03 -0.08 0.03 -0.04 3.26 3.20 2dmdA9 HIS 9 HB3 0.03 0.01 -0.06 -0.04 3.20 3.14 2dmdA9 HIS 9 HD2 0.01 -0.08 -0.01 -0.04 6.97 6.85 2dmdA9 HIS 9 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2dmdA9 LYS 10 H 0.19 0.24 0.18 -0.55 8.42 8.48 2dmdA9 LYS 10 HA 0.21 0.09 1.01 -0.75 4.32 4.87 2dmdA9 LYS 10 HB2 0.08 -0.00 -0.12 -0.04 1.87 1.79 2dmdA9 LYS 10 HB3 0.07 -0.11 -0.07 -0.04 1.79 1.63 2dmdA9 LYS 10 HG2 0.09 -0.10 -0.05 -0.04 1.46 1.36 2dmdA9 LYS 10 HG3 0.07 0.07 -0.04 -0.04 1.46 1.53 2dmdA9 LYS 10 HD2 0.03 -0.05 -0.18 -0.04 1.69 1.44 2dmdA9 LYS 10 HD3 0.03 0.01 -0.10 -0.04 1.68 1.59 2dmdA9 LYS 10 HE2 0.03 0.01 -0.09 -0.04 2.99 2.90 2dmdA9 LYS 10 HE3 0.03 0.01 -0.27 -0.04 2.99 2.72 2dmdA9 CYS 11 H 0.24 0.37 0.25 -0.55 8.50 8.82 2dmdA9 CYS 11 HA 0.14 0.07 0.36 -0.75 4.58 4.39 2dmdA9 CYS 11 HB2 0.33 0.16 0.20 -0.04 2.97 3.62 2dmdA9 CYS 11 HB3 0.21 -0.39 0.14 -0.04 2.97 2.89 2dmdA9 GLU 12 H 0.05 -0.02 0.24 -0.55 8.60 8.32 2dmdA9 GLU 12 HA 0.03 0.32 0.90 -0.75 4.29 4.78 2dmdA9 GLU 12 HB2 0.01 0.07 -0.02 -0.04 2.09 2.11 2dmdA9 GLU 12 HB3 -0.01 -0.05 0.06 -0.04 1.99 1.95 2dmdA9 GLU 12 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.20 2dmdA9 GLU 12 HG3 0.00 0.05 0.08 -0.04 2.34 2.44 2dmdA9 VAL 13 H -0.04 -0.16 0.18 -0.55 8.24 7.68 2dmdA9 VAL 13 HA -0.09 0.20 0.52 -0.75 4.13 4.01 2dmdA9 VAL 13 HB -0.39 0.12 -0.00 -0.04 2.12 1.80 2dmdA9 VAL 13 HG13 -0.16 0.02 0.02 -0.04 0.97 0.81 2dmdA9 VAL 13 HG23 -0.60 -0.05 0.07 -0.04 0.95 0.33 2dmdA9 CYS 14 H 0.03 -0.28 -0.13 -0.55 8.50 7.57 2dmdA9 CYS 14 HA 0.04 0.32 0.85 -0.75 4.58 5.03 2dmdA9 CYS 14 HB2 0.15 0.09 -0.07 -0.04 2.97 3.10 2dmdA9 CYS 14 HB3 0.20 0.05 -0.13 -0.04 2.97 3.06 2dmdA9 GLY 15 H 0.12 -0.29 -0.16 -0.55 8.43 7.55 2dmdA9 GLY 15 HA2 0.07 0.27 0.11 -0.51 4.01 3.94 2dmdA9 GLY 15 HA3 0.04 0.26 0.69 -0.51 4.01 4.49 2dmdA9 LYS 16 H 0.13 -0.12 0.13 -0.55 8.42 8.00 2dmdA9 LYS 16 HA -0.05 0.28 0.87 -0.75 4.32 4.67 2dmdA9 LYS 16 HB2 0.06 -0.03 -0.03 -0.04 1.87 1.83 2dmdA9 LYS 16 HB3 -0.11 -0.07 -0.03 -0.04 1.79 1.54 2dmdA9 LYS 16 HG2 -0.37 0.02 0.08 -0.04 1.46 1.15 2dmdA9 LYS 16 HG3 -0.12 0.06 0.01 -0.04 1.46 1.38 2dmdA9 LYS 16 HD2 -0.20 -0.03 -0.03 -0.04 1.69 1.38 2dmdA9 LYS 16 HD3 -0.93 0.02 -0.05 -0.04 1.68 0.68 2dmdA9 LYS 16 HE2 -0.08 0.02 -0.01 -0.04 2.99 2.88 2dmdA9 LYS 16 HE3 -0.06 0.00 -0.01 -0.04 2.99 2.88 2dmdA9 CYS 17 H -0.18 0.18 0.14 -0.55 8.50 8.09 2dmdA9 CYS 17 HA -0.02 0.14 0.71 -0.75 4.58 4.65 2dmdA9 CYS 17 HB2 -0.06 0.05 -0.02 -0.04 2.97 2.90 2dmdA9 CYS 17 HB3 -0.06 0.04 0.03 -0.04 2.97 2.94 2dmdA9 PHE 18 H 0.11 0.42 0.27 -0.55 8.34 8.58 2dmdA9 PHE 18 HA -0.03 0.14 0.89 -0.75 4.62 4.87 2dmdA9 PHE 18 HB2 -0.01 0.11 0.04 -0.04 3.15 3.25 2dmdA9 PHE 18 HB3 -0.01 -0.01 0.03 -0.04 3.06 3.03 2dmdA9 PHE 18 HD2 -0.07 -0.06 -0.08 -0.04 7.28 7.03 2dmdA9 PHE 18 HE2 -0.51 -0.03 -0.05 -0.04 7.38 6.75 2dmdA9 PHE 18 HZ -0.59 0.04 -0.03 -0.04 7.32 6.70 2dmdA9 SER 19 H 0.19 0.09 0.16 -0.55 8.46 8.36 2dmdA9 SER 19 HA 0.05 0.15 0.58 -0.75 4.49 4.52 2dmdA9 SER 19 HB2 0.07 -0.11 0.17 -0.04 3.95 4.05 2dmdA9 SER 19 HB3 0.04 0.04 0.06 -0.04 3.93 4.03 2dmdA9 ARG 20 H 0.11 0.02 0.11 -0.55 8.46 8.15 2dmdA9 ARG 20 HA 0.05 0.32 0.93 -0.75 4.34 4.90 2dmdA9 ARG 20 HB2 0.03 -0.07 0.06 -0.04 1.90 1.88 2dmdA9 ARG 20 HB3 0.02 -0.12 0.17 -0.04 1.80 1.83 2dmdA9 ARG 20 HG2 0.03 0.08 0.01 -0.04 1.67 1.74 2dmdA9 ARG 20 HG3 0.04 -0.00 -0.32 -0.04 1.67 1.35 2dmdA9 ARG 20 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.19 2dmdA9 ARG 20 HD3 0.02 -0.03 0.02 -0.04 3.22 3.19 2dmdA9 LYS 21 H 0.03 0.20 0.17 -0.55 8.42 8.27 2dmdA9 LYS 21 HA -0.00 0.19 0.54 -0.75 4.32 4.29 2dmdA9 LYS 21 HB2 -0.02 0.05 0.03 -0.04 1.87 1.89 2dmdA9 LYS 21 HB3 0.05 0.10 0.09 -0.04 1.79 1.99 2dmdA9 LYS 21 HG2 0.01 -0.17 0.20 -0.04 1.46 1.47 2dmdA9 LYS 21 HG3 -0.01 0.04 -0.04 -0.04 1.46 1.42 2dmdA9 LYS 21 HD2 0.01 0.03 0.03 -0.04 1.69 1.73 2dmdA9 LYS 21 HD3 0.01 0.05 0.02 -0.04 1.68 1.73 2dmdA9 LYS 21 HE2 0.08 0.03 0.06 -0.04 2.99 3.12 2dmdA9 LYS 21 HE3 0.04 -0.04 0.09 -0.04 2.99 3.03 2dmdA9 ASP 22 H -0.01 0.10 0.04 -0.55 8.40 7.99 2dmdA9 ASP 22 HA -0.03 0.11 0.35 -0.75 4.63 4.30 2dmdA9 ASP 22 HB2 -0.01 0.05 0.12 -0.04 2.71 2.83 2dmdA9 ASP 22 HB3 -0.01 -0.06 0.06 -0.04 2.70 2.66 2dmdA9 LYS 23 H -0.05 0.04 -0.41 -0.55 8.42 7.45 2dmdA9 LYS 23 HA -0.07 0.08 0.32 -0.75 4.32 3.90 2dmdA9 LYS 23 HB2 -0.09 0.08 0.02 -0.04 1.87 1.84 2dmdA9 LYS 23 HB3 -0.12 0.06 -0.01 -0.04 1.79 1.68 2dmdA9 LYS 23 HG2 0.02 0.06 0.02 -0.04 1.46 1.52 2dmdA9 LYS 23 HG3 0.03 -0.08 0.02 -0.04 1.46 1.39 2dmdA9 LYS 23 HD2 0.25 -0.06 0.07 -0.04 1.69 1.91 2dmdA9 LYS 23 HD3 0.14 0.08 0.03 -0.04 1.68 1.88 2dmdA9 LYS 23 HE2 0.06 -0.06 0.04 -0.04 2.99 2.99 2dmdA9 LYS 23 HE3 0.09 0.01 0.06 -0.04 2.99 3.11 2dmdA9 LEU 24 H -0.24 0.28 -0.42 -0.55 8.37 7.44 2dmdA9 LEU 24 HA -0.54 0.01 0.40 -0.75 4.35 3.46 2dmdA9 LEU 24 HB2 -0.21 0.03 0.12 -0.04 1.64 1.54 2dmdA9 LEU 24 HB3 -0.11 0.08 0.15 -0.04 1.64 1.72 2dmdA9 LEU 24 HG -0.02 -0.03 -0.14 -0.04 1.64 1.41 2dmdA9 LEU 24 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 2dmdA9 LEU 24 HD23 -0.02 0.02 -0.12 -0.04 0.89 0.72 2dmdA9 LYS 25 H -0.09 0.39 -0.03 -0.55 8.42 8.14 2dmdA9 LYS 25 HA -0.04 0.01 0.33 -0.75 4.32 3.87 2dmdA9 LYS 25 HB2 -0.04 0.18 0.17 -0.04 1.87 2.13 2dmdA9 LYS 25 HB3 -0.03 0.01 -0.02 -0.04 1.79 1.71 2dmdA9 LYS 25 HG2 -0.03 0.00 0.02 -0.04 1.46 1.41 2dmdA9 LYS 25 HG3 -0.03 -0.00 0.05 -0.04 1.46 1.44 2dmdA9 LYS 25 HD2 -0.05 -0.03 -0.01 -0.04 1.69 1.56 2dmdA9 LYS 25 HD3 -0.04 0.02 -0.08 -0.04 1.68 1.53 2dmdA9 LYS 25 HE2 -0.03 0.03 -0.02 -0.04 2.99 2.93 2dmdA9 LYS 25 HE3 -0.03 -0.03 -0.07 -0.04 2.99 2.81 2dmdA9 THR 26 H -0.07 0.30 -0.52 -0.55 8.28 7.45 2dmdA9 THR 26 HA -0.03 0.10 0.64 -0.75 4.39 4.35 2dmdA9 THR 26 HB -0.02 0.09 0.05 -0.04 4.32 4.40 2dmdA9 THR 26 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.21 2dmdA9 HIS 27 H -0.05 0.43 0.04 -0.55 8.41 8.28 2dmdA9 HIS 27 HA -0.04 0.02 0.42 -0.75 4.63 4.28 2dmdA9 HIS 27 HB2 -0.43 -0.01 0.09 -0.04 3.26 2.87 2dmdA9 HIS 27 HB3 -0.30 0.08 0.26 -0.04 3.20 3.20 2dmdA9 HIS 27 HD2 0.17 -0.08 -0.05 -0.04 6.97 6.97 2dmdA9 HIS 27 HE1 0.10 0.06 -0.02 -0.04 7.75 7.84 2dmdA9 MET 28 H -0.04 0.40 -0.58 -0.55 8.47 7.71 2dmdA9 MET 28 HA -0.01 0.04 0.51 -0.75 4.52 4.31 2dmdA9 MET 28 HB2 -0.01 0.18 0.02 -0.04 2.15 2.29 2dmdA9 MET 28 HB3 0.02 -0.08 0.13 -0.04 2.03 2.07 2dmdA9 MET 28 HG2 0.06 -0.11 -0.06 -0.04 2.63 2.49 2dmdA9 MET 28 HG3 -0.00 0.18 -0.04 -0.04 2.56 2.66 2dmdA9 MET 28 HE3 0.01 -0.02 -0.01 -0.04 2.10 2.04 2dmdA9 ARG 29 H -0.07 0.64 -0.45 -0.55 8.46 8.02 2dmdA9 ARG 29 HA -0.03 0.03 0.43 -0.75 4.34 4.01 2dmdA9 ARG 29 HB2 -0.03 -0.07 0.15 -0.04 1.90 1.92 2dmdA9 ARG 29 HB3 -0.03 0.10 0.24 -0.04 1.80 2.07 2dmdA9 ARG 29 HG2 -0.05 0.02 -0.02 -0.04 1.67 1.58 2dmdA9 ARG 29 HG3 -0.03 -0.04 -0.28 -0.04 1.67 1.27 2dmdA9 ARG 29 HD2 -0.01 -0.06 0.01 -0.04 3.22 3.12 2dmdA9 ARG 29 HD3 -0.01 0.03 0.02 -0.04 3.22 3.22 2dmdA9 CYS 30 H -0.20 0.22 -0.62 -0.55 8.50 7.34 2dmdA9 CYS 30 HA -0.08 0.22 0.81 -0.75 4.58 4.77 2dmdA9 CYS 30 HB2 -0.21 0.05 0.04 -0.04 2.97 2.81 2dmdA9 CYS 30 HB3 -0.15 -0.01 0.16 -0.04 2.97 2.92 2dmdA9 HIS 31 H -0.06 0.39 -0.30 -0.55 8.41 7.89 2dmdA9 HIS 31 HA -0.06 0.20 0.89 -0.75 4.63 4.91 2dmdA9 HIS 31 HB2 -0.11 0.04 0.22 -0.04 3.26 3.37 2dmdA9 HIS 31 HB3 -0.06 -0.02 -0.01 -0.04 3.20 3.06 2dmdA9 HIS 31 HD2 -0.30 -0.06 -0.09 -0.04 6.97 6.48 2dmdA9 HIS 31 HE1 0.04 0.02 -0.08 -0.04 7.75 7.68 2dmdA9 THR 32 H 0.04 0.28 0.14 -0.55 8.28 8.19 2dmdA9 THR 32 HA 0.01 -0.01 0.40 -0.75 4.39 4.03 2dmdA9 THR 32 HB -0.01 -0.00 -0.05 -0.04 4.32 4.22 2dmdA9 THR 32 HG23 -0.00 -0.01 0.05 -0.04 1.22 1.21 2dmdA9 GLY 33 H -0.01 0.16 0.22 -0.55 8.43 8.25 2dmdA9 GLY 33 HA2 -0.01 0.17 0.91 -0.51 4.01 4.56 2dmdA9 GLY 33 HA3 -0.01 0.08 0.28 -0.51 4.01 3.85 2dmdA9 VAL 34 H -0.02 0.22 0.02 -0.55 8.24 7.92 2dmdA9 VAL 34 HA -0.04 0.18 0.68 -0.75 4.13 4.19 2dmdA9 VAL 34 HB -0.02 -0.00 0.19 -0.04 2.12 2.25 2dmdA9 VAL 34 HG13 -0.01 0.02 -0.08 -0.04 0.97 0.85 2dmdA9 VAL 34 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.95 2dmdA9 LYS 35 H -0.05 0.25 -0.77 -0.55 8.42 7.30 2dmdA9 LYS 35 HA -0.04 0.20 0.83 -0.75 4.32 4.56 2dmdA9 LYS 35 HB2 -0.04 -0.00 -0.05 -0.04 1.87 1.73 2dmdA9 LYS 35 HB3 -0.07 0.01 -0.04 -0.04 1.79 1.64 2dmdA9 LYS 35 HG2 -0.04 -0.00 -0.34 -0.04 1.46 1.03 2dmdA9 LYS 35 HG3 -0.01 0.05 -0.39 -0.04 1.46 1.07 2dmdA9 LYS 35 HD2 -0.00 0.03 -0.23 -0.04 1.69 1.44 2dmdA9 LYS 35 HD3 -0.02 -0.26 -0.56 -0.04 1.68 0.80 2dmdA9 LYS 35 HE2 -0.01 -0.01 -0.08 -0.04 2.99 2.85 2dmdA9 LYS 35 HE3 -0.02 0.04 -0.11 -0.04 2.99 2.86 2dmdA9 PRO 36 HA -0.14 0.12 0.39 -0.51 4.44 4.30 2dmdA9 PRO 36 HB2 -0.38 0.02 -0.05 -0.04 2.28 1.82 2dmdA9 PRO 36 HB3 -0.21 0.03 0.05 -0.04 2.02 1.86 2dmdA9 PRO 36 HG2 -1.00 -0.03 0.01 -0.04 2.03 0.97 2dmdA9 PRO 36 HG3 -0.33 0.03 -0.01 -0.04 2.03 1.69 2dmdA9 PRO 36 HD2 -0.16 0.18 0.07 -0.04 3.68 3.72 2dmdA9 PRO 36 HD3 -0.14 0.08 -0.33 -0.04 3.65 3.22 2dmdA9 TYR 37 H -0.28 0.13 -0.18 -0.55 8.29 7.41 2dmdA9 TYR 37 HA -0.05 0.07 0.49 -0.75 4.56 4.31 2dmdA9 TYR 37 HB2 -0.11 0.14 0.16 -0.04 3.06 3.21 2dmdA9 TYR 37 HB3 -0.06 -0.02 -0.02 -0.04 2.98 2.83 2dmdA9 TYR 37 HD2 -0.03 0.13 -0.09 -0.04 7.15 7.12 2dmdA9 TYR 37 HE2 -0.01 0.06 -0.11 -0.04 6.85 6.74 2dmdA9 LYS 38 H 0.01 0.29 0.29 -0.55 8.42 8.45 2dmdA9 LYS 38 HA -0.11 0.27 0.99 -0.75 4.32 4.72 2dmdA9 LYS 38 HB2 -0.02 -0.00 0.08 -0.04 1.87 1.88 2dmdA9 LYS 38 HB3 -0.02 0.11 -0.01 -0.04 1.79 1.82 2dmdA9 LYS 38 HG2 -0.10 0.02 -0.15 -0.04 1.46 1.19 2dmdA9 LYS 38 HG3 -0.07 0.07 -0.34 -0.04 1.46 1.09 2dmdA9 LYS 38 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 2dmdA9 LYS 38 HD3 -0.02 0.03 -0.08 -0.04 1.68 1.56 2dmdA9 LYS 38 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.82 2dmdA9 LYS 38 HE3 -0.05 -0.04 -0.18 -0.04 2.99 2.67 2dmdA9 CYS 39 H -0.02 0.17 0.11 -0.55 8.50 8.21 2dmdA9 CYS 39 HA 0.13 0.01 0.39 -0.75 4.58 4.36 2dmdA9 CYS 39 HB2 0.09 -0.01 0.10 -0.04 2.97 3.11 2dmdA9 CYS 39 HB3 0.15 0.13 -0.08 -0.04 2.97 3.13 2dmdA9 LYS 40 H 0.14 -0.01 0.20 -0.55 8.42 8.19 2dmdA9 LYS 40 HA 0.05 0.19 0.62 -0.75 4.32 4.43 2dmdA9 LYS 40 HB2 0.06 -0.01 0.16 -0.04 1.87 2.04 2dmdA9 LYS 40 HB3 0.06 -0.11 0.21 -0.04 1.79 1.91 2dmdA9 LYS 40 HG2 0.03 -0.02 0.02 -0.04 1.46 1.44 2dmdA9 LYS 40 HG3 0.03 0.09 -0.10 -0.04 1.46 1.43 2dmdA9 LYS 40 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 2dmdA9 LYS 40 HD3 0.03 0.05 0.06 -0.04 1.68 1.79 2dmdA9 LYS 40 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 2dmdA9 LYS 40 HE3 0.02 -0.02 0.01 -0.04 2.99 2.97 2dmdA9 THR 41 H 0.08 -0.08 0.15 -0.55 8.28 7.88 2dmdA9 THR 41 HA 0.03 0.22 0.69 -0.75 4.39 4.58 2dmdA9 THR 41 HB -0.00 0.03 0.07 -0.04 4.32 4.38 2dmdA9 THR 41 HG23 -0.03 -0.08 0.08 -0.04 1.22 1.14 2dmdA9 CYS 42 H 0.16 -0.15 -0.00 -0.55 8.50 7.96 2dmdA9 CYS 42 HA 0.11 0.17 0.53 -0.75 4.58 4.64 2dmdA9 CYS 42 HB2 0.27 -0.07 0.03 -0.04 2.97 3.15 2dmdA9 CYS 42 HB3 0.21 -0.03 0.11 -0.04 2.97 3.21 2dmdA9 ASP 43 H 0.09 0.10 0.06 -0.55 8.40 8.10 2dmdA9 ASP 43 HA 0.04 0.34 0.80 -0.75 4.63 5.06 2dmdA9 ASP 43 HB2 0.03 0.02 0.14 -0.04 2.71 2.86 2dmdA9 ASP 43 HB3 0.04 0.10 -0.04 -0.04 2.70 2.76 2dmdA9 TYR 44 H 0.09 0.04 -0.26 -0.55 8.29 7.61 2dmdA9 TYR 44 HA -0.04 0.12 0.65 -0.75 4.56 4.53 2dmdA9 TYR 44 HB2 -0.15 0.01 0.03 -0.04 3.06 2.91 2dmdA9 TYR 44 HB3 -0.36 -0.07 0.08 -0.04 2.98 2.58 2dmdA9 TYR 44 HD2 -0.32 -0.06 -0.02 -0.04 7.15 6.71 2dmdA9 TYR 44 HE2 -0.05 0.08 -0.13 -0.04 6.85 6.72 2dmdA9 ALA 45 H 0.04 0.14 0.17 -0.55 8.40 8.20 2dmdA9 ALA 45 HA -0.31 0.31 0.88 -0.75 4.34 4.46 2dmdA9 ALA 45 HB3 -0.07 0.01 0.03 -0.04 1.41 1.34 2dmdA9 ALA 46 H -0.36 0.66 0.21 -0.55 8.40 8.36 2dmdA9 ALA 46 HA -0.11 0.15 0.94 -0.75 4.34 4.57 2dmdA9 ALA 46 HB3 -0.28 -0.00 -0.10 -0.04 1.41 0.99 2dmdA9 ALA 47 H 0.03 0.18 0.09 -0.55 8.40 8.16 2dmdA9 ALA 47 HA 0.12 0.25 0.78 -0.75 4.34 4.73 2dmdA9 ALA 47 HB3 0.04 0.03 0.16 -0.04 1.41 1.60 2dmdA9 ASP 48 H 0.03 0.23 -0.63 -0.55 8.40 7.49 2dmdA9 ASP 48 HA -0.09 0.16 0.56 -0.75 4.63 4.51 2dmdA9 ASP 48 HB2 -0.05 -0.07 -0.05 -0.04 2.71 2.50 2dmdA9 ASP 48 HB3 -0.10 -0.14 0.05 -0.04 2.70 2.47 2dmdA9 SER 49 H -0.52 0.24 0.12 -0.55 8.46 7.75 2dmdA9 SER 49 HA -1.22 0.15 0.38 -0.75 4.49 3.04 2dmdA9 SER 49 HB2 -0.19 0.08 0.04 -0.04 3.95 3.83 2dmdA9 SER 49 HB3 -0.33 0.07 0.12 -0.04 3.93 3.75 2dmdA9 SER 50 H -0.19 0.09 -0.14 -0.55 8.46 7.67 2dmdA9 SER 50 HA -0.07 0.14 0.45 -0.75 4.49 4.25 2dmdA9 SER 50 HB2 -0.03 0.08 -0.02 -0.04 3.95 3.93 2dmdA9 SER 50 HB3 -0.05 0.07 0.08 -0.04 3.93 3.99 2dmdA9 SER 51 H -0.06 0.07 -0.14 -0.55 8.46 7.78 2dmdA9 SER 51 HA 0.04 0.06 0.28 -0.75 4.49 4.11 2dmdA9 SER 51 HB2 0.00 -0.02 0.04 -0.04 3.95 3.93 2dmdA9 SER 51 HB3 0.17 0.07 -0.06 -0.04 3.93 4.07 2dmdA9 LEU 52 H -0.07 0.22 -0.85 -0.55 8.37 7.12 2dmdA9 LEU 52 HA 0.20 0.07 0.49 -0.75 4.35 4.35 2dmdA9 LEU 52 HB2 -0.03 0.01 -0.03 -0.04 1.64 1.55 2dmdA9 LEU 52 HB3 -0.07 0.17 0.06 -0.04 1.64 1.76 2dmdA9 LEU 52 HG 0.10 -0.05 -0.18 -0.04 1.64 1.46 2dmdA9 LEU 52 HD13 -0.01 -0.03 -0.39 -0.04 0.93 0.47 2dmdA9 LEU 52 HD23 0.12 -0.02 -0.12 -0.04 0.89 0.83 2dmdA9 ASN 53 H -0.02 0.39 0.08 -0.55 8.53 8.43 2dmdA9 ASN 53 HA 0.03 0.05 0.49 -0.75 4.76 4.58 2dmdA9 ASN 53 HB2 -0.02 -0.00 0.29 -0.04 2.88 3.11 2dmdA9 ASN 53 HB3 -0.01 -0.02 -0.02 -0.04 2.79 2.71 2dmdA9 ASN 53 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 2dmdA9 ASN 53 HD22 -0.00 -0.00 -0.02 -0.04 7.74 7.68 2dmdA9 LYS 54 H 0.02 0.62 -0.05 -0.55 8.42 8.45 2dmdA9 LYS 54 HA -0.01 0.05 0.33 -0.75 4.32 3.93 2dmdA9 LYS 54 HB2 -0.01 0.00 0.02 -0.04 1.87 1.84 2dmdA9 LYS 54 HB3 -0.00 -0.05 -0.00 -0.04 1.79 1.70 2dmdA9 LYS 54 HG2 0.03 -0.07 -0.05 -0.04 1.46 1.33 2dmdA9 LYS 54 HG3 0.05 0.12 -0.18 -0.04 1.46 1.41 2dmdA9 LYS 54 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 2dmdA9 LYS 54 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.56 2dmdA9 LYS 54 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 2dmdA9 LYS 54 HE3 0.00 -0.10 -0.14 -0.04 2.99 2.71 2dmdA9 HIS 55 H 0.12 0.21 -0.77 -0.55 8.41 7.43 2dmdA9 HIS 55 HA -0.12 0.05 0.51 -0.75 4.63 4.32 2dmdA9 HIS 55 HB2 -0.02 0.03 0.09 -0.04 3.26 3.33 2dmdA9 HIS 55 HB3 0.10 0.22 0.19 -0.04 3.20 3.66 2dmdA9 HIS 55 HD2 0.09 0.03 -0.05 -0.04 6.97 7.00 2dmdA9 HIS 55 HE1 0.07 -0.01 -0.02 -0.04 7.75 7.75 2dmdA9 LEU 56 H 0.06 0.47 0.04 -0.55 8.37 8.39 2dmdA9 LEU 56 HA -0.41 -0.03 0.38 -0.75 4.35 3.54 2dmdA9 LEU 56 HB2 0.03 0.11 0.10 -0.04 1.64 1.83 2dmdA9 LEU 56 HB3 0.08 -0.02 0.15 -0.04 1.64 1.82 2dmdA9 LEU 56 HG 0.21 0.12 0.17 -0.04 1.64 2.10 2dmdA9 LEU 56 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 2dmdA9 LEU 56 HD23 0.24 -0.03 0.10 -0.04 0.89 1.16 2dmdA9 ARG 57 H -0.13 0.09 -1.12 -0.55 8.46 6.75 2dmdA9 ARG 57 HA -0.05 0.08 0.47 -0.75 4.34 4.09 2dmdA9 ARG 57 HB2 -0.07 0.23 0.08 -0.04 1.90 2.10 2dmdA9 ARG 57 HB3 -0.05 -0.05 -0.07 -0.04 1.80 1.60 2dmdA9 ARG 57 HG2 -0.02 -0.02 -0.03 -0.04 1.67 1.55 2dmdA9 ARG 57 HG3 -0.03 0.16 -0.07 -0.04 1.67 1.70 2dmdA9 ARG 57 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 2dmdA9 ARG 57 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2dmdA9 ILE 58 H -0.21 0.33 -0.01 -0.55 8.25 7.81 2dmdA9 ILE 58 HA -0.08 -0.02 0.32 -0.75 4.18 3.65 2dmdA9 ILE 58 HB -0.09 -0.07 0.09 -0.04 1.89 1.77 2dmdA9 ILE 58 HG12 -0.63 0.10 0.06 -0.04 1.49 0.98 2dmdA9 ILE 58 HG13 -0.11 -0.07 -0.37 -0.04 1.21 0.61 2dmdA9 ILE 58 HG23 -0.16 0.02 0.20 -0.04 0.93 0.95 2dmdA9 ILE 58 HD13 -0.17 -0.04 0.01 -0.04 0.88 0.64 2dmdA9 HIS 59 H -0.41 0.17 -0.50 -0.55 8.41 7.13 2dmdA9 HIS 59 HA -0.07 -0.09 0.28 -0.75 4.63 4.00 2dmdA9 HIS 59 HB2 -0.06 0.28 0.13 -0.04 3.26 3.56 2dmdA9 HIS 59 HB3 -0.04 -0.04 0.04 -0.04 3.20 3.11 2dmdA9 HIS 59 HD2 -0.10 -0.01 -0.04 -0.04 6.97 6.77 2dmdA9 HIS 59 HE1 0.12 -0.14 0.02 -0.04 7.75 7.70 2dmdA9 SER 60 H 0.04 0.10 0.22 -0.55 8.46 8.27 2dmdA9 SER 60 HA -0.00 0.18 0.97 -0.75 4.49 4.89 2dmdA9 SER 60 HB2 -0.01 0.00 0.27 -0.04 3.95 4.17 2dmdA9 SER 60 HB3 -0.02 -0.14 0.16 -0.04 3.93 3.88 2dmdA9 ASP 61 H -0.02 0.29 -0.10 -0.55 8.40 8.03 2dmdA9 ASP 61 HA -0.07 0.14 0.87 -0.75 4.63 4.81 2dmdA9 ASP 61 HB2 -0.04 0.01 0.09 -0.04 2.71 2.72 2dmdA9 ASP 61 HB3 -0.07 0.08 0.15 -0.04 2.70 2.82 2dmdA9 GLU 62 H -0.04 0.16 -0.37 -0.55 8.60 7.80 2dmdA9 GLU 62 HA -0.04 0.07 0.29 -0.75 4.29 3.85 2dmdA9 GLU 62 HB2 -0.04 -0.00 0.03 -0.04 2.09 2.03 2dmdA9 GLU 62 HB3 -0.03 0.00 0.06 -0.04 1.99 1.98 2dmdA9 GLU 62 HG2 -0.04 0.03 -0.02 -0.04 2.34 2.26 2dmdA9 GLU 62 HG3 -0.05 0.01 -0.21 -0.04 2.34 2.05 2dmdA9 ARG 63 H -0.07 -0.10 -0.72 -0.55 8.46 7.02 2dmdA9 ARG 63 HA -0.09 -0.03 0.28 -0.75 4.34 3.74 2dmdA9 ARG 63 HB2 -0.10 0.04 -0.12 -0.04 1.90 1.68 2dmdA9 ARG 63 HB3 -0.08 0.09 -0.25 -0.04 1.80 1.52 2dmdA9 ARG 63 HG2 -0.08 -0.23 -0.27 -0.04 1.67 1.05 2dmdA9 ARG 63 HG3 -0.07 -0.00 -0.07 -0.04 1.67 1.49 2dmdA9 ARG 63 HD2 -0.07 -0.03 -0.07 -0.04 3.22 3.00 2dmdA9 ARG 63 HD3 -0.11 0.07 -0.10 -0.04 3.22 3.04 2dmdA9 PRO 64 HA -0.18 0.12 0.47 -0.51 4.44 4.33 2dmdA9 PRO 64 HB2 -0.73 0.00 0.03 -0.04 2.28 1.54 2dmdA9 PRO 64 HB3 -0.31 0.00 0.14 -0.04 2.02 1.82 2dmdA9 PRO 64 HG2 -0.90 0.05 0.24 -0.04 2.03 1.38 2dmdA9 PRO 64 HG3 -0.40 0.00 0.16 -0.04 2.03 1.75 2dmdA9 PRO 64 HD2 -0.16 0.02 0.21 -0.04 3.68 3.70 2dmdA9 PRO 64 HD3 -0.17 0.11 0.21 -0.04 3.65 3.76 2dmdA9 PHE 65 H -0.34 0.15 0.05 -0.55 8.34 7.64 2dmdA9 PHE 65 HA -0.01 0.07 0.66 -0.75 4.62 4.59 2dmdA9 PHE 65 HB2 -0.02 0.20 0.17 -0.04 3.15 3.47 2dmdA9 PHE 65 HB3 0.01 -0.05 0.04 -0.04 3.06 3.01 2dmdA9 PHE 65 HD2 -0.00 0.17 -0.08 -0.04 7.28 7.33 2dmdA9 PHE 65 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 2dmdA9 PHE 65 HZ 0.00 -0.06 -0.01 -0.04 7.32 7.22 2dmdA9 LYS 66 H 0.14 0.18 0.21 -0.55 8.42 8.40 2dmdA9 LYS 66 HA 0.02 0.17 0.85 -0.75 4.32 4.62 2dmdA9 LYS 66 HB2 0.03 -0.07 -0.01 -0.04 1.87 1.77 2dmdA9 LYS 66 HB3 0.01 0.12 0.07 -0.04 1.79 1.94 2dmdA9 LYS 66 HG2 -0.03 0.05 -0.09 -0.04 1.46 1.35 2dmdA9 LYS 66 HG3 -0.01 0.00 -0.68 -0.04 1.46 0.73 2dmdA9 LYS 66 HD2 -0.01 -0.10 -0.04 -0.04 1.69 1.50 2dmdA9 LYS 66 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.55 2dmdA9 LYS 66 HE2 -0.03 -0.14 -0.02 -0.04 2.99 2.76 2dmdA9 LYS 66 HE3 -0.04 0.43 -0.02 -0.04 2.99 3.32 2dmdA9 CYS 67 H 0.06 0.46 0.07 -0.55 8.50 8.54 2dmdA9 CYS 67 HA 0.10 0.07 0.82 -0.75 4.58 4.81 2dmdA9 CYS 67 HB2 0.18 -0.07 -0.07 -0.04 2.97 2.97 2dmdA9 CYS 67 HB3 0.18 0.24 0.03 -0.04 2.97 3.38 2dmdA9 GLN 68 H 0.04 0.04 0.15 -0.55 8.47 8.16 2dmdA9 GLN 68 HA 0.00 0.19 0.54 -0.75 4.36 4.34 2dmdA9 GLN 68 HB2 -0.02 -0.13 0.19 -0.04 2.15 2.15 2dmdA9 GLN 68 HB3 -0.01 0.09 0.01 -0.04 2.02 2.07 2dmdA9 GLN 68 HG2 0.02 -0.03 0.04 -0.04 2.40 2.40 2dmdA9 GLN 68 HG3 0.01 -0.01 0.05 -0.04 2.39 2.40 2dmdA9 GLN 68 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 2dmdA9 GLN 68 HE22 0.02 0.00 -0.04 -0.04 7.69 7.63 2dmdA9 ILE 69 H -0.12 0.01 0.09 -0.55 8.25 7.69 2dmdA9 ILE 69 HA -0.11 0.06 0.32 -0.75 4.18 3.70 2dmdA9 ILE 69 HB -0.96 -0.08 0.09 -0.04 1.89 0.90 2dmdA9 ILE 69 HG12 -0.35 0.06 0.06 -0.04 1.49 1.22 2dmdA9 ILE 69 HG13 -0.18 -0.01 0.09 -0.04 1.21 1.08 2dmdA9 ILE 69 HG23 -0.21 0.01 -0.08 -0.04 0.93 0.60 2dmdA9 ILE 69 HD13 -0.21 -0.00 0.12 -0.04 0.88 0.75 2dmdA9 CYS 70 H 0.00 -0.03 -0.33 -0.55 8.50 7.60 2dmdA9 CYS 70 HA 0.06 0.30 0.86 -0.75 4.58 5.05 2dmdA9 CYS 70 HB2 0.17 0.01 0.04 -0.04 2.97 3.15 2dmdA9 CYS 70 HB3 0.21 0.03 -0.12 -0.04 2.97 3.05 2dmdA9 PRO 71 HA -0.02 0.21 0.41 -0.51 4.44 4.52 2dmdA9 PRO 71 HB2 -0.11 -0.00 0.05 -0.04 2.28 2.17 2dmdA9 PRO 71 HB3 -0.17 0.02 0.09 -0.04 2.02 1.92 2dmdA9 PRO 71 HG2 0.04 -0.00 -0.05 -0.04 2.03 1.98 2dmdA9 PRO 71 HG3 -0.02 -0.01 0.01 -0.04 2.03 1.97 2dmdA9 PRO 71 HD2 0.09 0.04 0.16 -0.04 3.68 3.92 2dmdA9 PRO 71 HD3 0.03 0.22 0.11 -0.04 3.65 3.97 2dmdA9 TYR 72 H 0.18 -0.10 -0.91 -0.55 8.29 6.91 2dmdA9 TYR 72 HA -0.02 0.02 0.25 -0.75 4.56 4.06 2dmdA9 TYR 72 HB2 0.02 -0.01 -0.00 -0.04 3.06 3.03 2dmdA9 TYR 72 HB3 -0.14 -0.00 -0.10 -0.04 2.98 2.69 2dmdA9 TYR 72 HD2 -0.23 0.00 -0.13 -0.04 7.15 6.76 2dmdA9 TYR 72 HE2 -0.10 -0.05 -0.14 -0.04 6.85 6.53 2dmdA9 ALA 73 H -1.55 0.15 0.16 -0.55 8.40 6.61 2dmdA9 ALA 73 HA -0.24 0.19 0.61 -0.75 4.34 4.14 2dmdA9 ALA 73 HB3 -0.18 0.07 -0.04 -0.04 1.41 1.21 2dmdA9 SER 74 H -0.09 0.57 0.13 -0.55 8.46 8.53 2dmdA9 SER 74 HA -0.12 0.07 0.74 -0.75 4.49 4.43 2dmdA9 SER 74 HB2 0.07 0.06 -0.27 -0.04 3.95 3.76 2dmdA9 SER 74 HB3 0.12 0.07 -0.06 -0.04 3.93 4.02 2dmdA9 ARG 75 H 0.01 0.12 0.16 -0.55 8.46 8.20 2dmdA9 ARG 75 HA -0.01 0.10 0.55 -0.75 4.34 4.23 2dmdA9 ARG 75 HB2 0.00 0.04 0.08 -0.04 1.90 1.99 2dmdA9 ARG 75 HB3 -0.01 0.04 0.14 -0.04 1.80 1.92 2dmdA9 ARG 75 HG2 0.02 -0.04 0.17 -0.04 1.67 1.78 2dmdA9 ARG 75 HG3 0.05 -0.01 0.01 -0.04 1.67 1.68 2dmdA9 ARG 75 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 2dmdA9 ARG 75 HD3 0.01 0.03 0.00 -0.04 3.22 3.22 2dmdA9 ASN 76 H 0.10 -0.03 -0.02 -0.55 8.53 8.03 2dmdA9 ASN 76 HA 0.16 0.17 0.51 -0.75 4.76 4.85 2dmdA9 ASN 76 HB2 0.07 -0.01 0.06 -0.04 2.88 2.96 2dmdA9 ASN 76 HB3 0.05 -0.19 0.09 -0.04 2.79 2.70 2dmdA9 ASN 76 HD21 0.06 -0.06 0.10 -0.04 7.03 7.10 2dmdA9 ASN 76 HD22 0.04 0.07 0.03 -0.04 7.74 7.85 2dmdA9 SER 77 H 0.02 0.07 0.16 -0.55 8.46 8.17 2dmdA9 SER 77 HA -0.43 0.30 0.76 -0.75 4.49 4.36 2dmdA9 SER 77 HB2 -0.26 0.11 0.07 -0.04 3.95 3.83 2dmdA9 SER 77 HB3 -0.09 -0.09 0.18 -0.04 3.93 3.88 2dmdA9 SER 78 H -0.03 0.11 0.13 -0.55 8.46 8.12 2dmdA9 SER 78 HA -0.03 0.12 0.34 -0.75 4.49 4.17 2dmdA9 SER 78 HB2 -0.01 0.05 0.15 -0.04 3.95 4.10 2dmdA9 SER 78 HB3 0.01 -0.07 0.10 -0.04 3.93 3.93 2dmdA9 GLN 79 H 0.02 0.04 -0.27 -0.55 8.47 7.71 2dmdA9 GLN 79 HA 0.04 0.07 0.28 -0.75 4.36 4.00 2dmdA9 GLN 79 HB2 0.08 -0.06 -0.13 -0.04 2.15 2.00 2dmdA9 GLN 79 HB3 0.13 0.10 -0.12 -0.04 2.02 2.09 2dmdA9 GLN 79 HG2 0.08 0.05 0.00 -0.04 2.40 2.49 2dmdA9 GLN 79 HG3 0.06 0.05 0.02 -0.04 2.39 2.48 2dmdA9 GLN 79 HE21 0.05 0.05 0.02 -0.04 6.97 7.05 2dmdA9 GLN 79 HE22 0.04 0.01 0.03 -0.04 7.69 7.73 2dmdA9 LEU 80 H 0.04 0.19 -0.46 -0.55 8.37 7.59 2dmdA9 LEU 80 HA 0.11 0.00 0.39 -0.75 4.35 4.09 2dmdA9 LEU 80 HB2 0.09 0.01 -0.01 -0.04 1.64 1.69 2dmdA9 LEU 80 HB3 -0.05 0.13 0.08 -0.04 1.64 1.76 2dmdA9 LEU 80 HG 0.10 -0.06 -0.20 -0.04 1.64 1.44 2dmdA9 LEU 80 HD13 0.11 -0.00 -0.22 -0.04 0.93 0.77 2dmdA9 LEU 80 HD23 0.00 0.03 -0.11 -0.04 0.89 0.77 2dmdA9 THR 81 H -0.02 0.56 -0.04 -0.55 8.28 8.23 2dmdA9 THR 81 HA -0.00 0.01 0.32 -0.75 4.39 3.96 2dmdA9 THR 81 HB -0.02 0.05 0.15 -0.04 4.32 4.46 2dmdA9 THR 81 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 2dmdA9 VAL 82 H 0.02 0.56 -0.27 -0.55 8.24 8.00 2dmdA9 VAL 82 HA -0.01 0.07 0.49 -0.75 4.13 3.92 2dmdA9 VAL 82 HB 0.01 0.07 0.06 -0.04 2.12 2.22 2dmdA9 VAL 82 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.82 2dmdA9 VAL 82 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.82 2dmdA9 HIS 83 H 0.08 0.50 -0.00 -0.55 8.41 8.44 2dmdA9 HIS 83 HA -0.16 -0.00 0.36 -0.75 4.63 4.07 2dmdA9 HIS 83 HB2 -0.28 -0.04 0.08 -0.04 3.26 2.99 2dmdA9 HIS 83 HB3 -0.09 0.06 0.23 -0.04 3.20 3.36 2dmdA9 HIS 83 HD2 0.04 0.03 -0.14 -0.04 6.97 6.86 2dmdA9 HIS 83 HE1 -0.14 -0.02 -0.08 -0.04 7.75 7.47 2dmdA9 LEU 84 H 0.17 0.74 -0.10 -0.55 8.37 8.63 2dmdA9 LEU 84 HA 0.12 -0.07 0.33 -0.75 4.35 3.98 2dmdA9 LEU 84 HB2 0.07 0.19 0.06 -0.04 1.64 1.92 2dmdA9 LEU 84 HB3 0.08 0.00 -0.05 -0.04 1.64 1.63 2dmdA9 LEU 84 HG 0.25 0.00 0.00 -0.04 1.64 1.85 2dmdA9 LEU 84 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.90 2dmdA9 LEU 84 HD23 0.22 -0.03 0.06 -0.04 0.89 1.11 2dmdA9 ARG 85 H -0.05 0.29 -0.48 -0.55 8.46 7.67 2dmdA9 ARG 85 HA -0.04 -0.02 0.26 -0.75 4.34 3.79 2dmdA9 ARG 85 HB2 -0.08 0.19 0.10 -0.04 1.90 2.07 2dmdA9 ARG 85 HB3 -0.05 -0.10 0.02 -0.04 1.80 1.63 2dmdA9 ARG 85 HG2 -0.02 -0.08 0.07 -0.04 1.67 1.59 2dmdA9 ARG 85 HG3 -0.03 0.22 0.25 -0.04 1.67 2.07 2dmdA9 ARG 85 HD2 -0.02 -0.07 0.01 -0.04 3.22 3.10 2dmdA9 ARG 85 HD3 -0.03 -0.02 0.08 -0.04 3.22 3.21 2dmdA9 SER 86 H -0.28 0.58 -0.36 -0.55 8.46 7.84 2dmdA9 SER 86 HA -0.18 -0.05 0.35 -0.75 4.49 3.85 2dmdA9 SER 86 HB2 -0.74 0.16 0.13 -0.04 3.95 3.46 2dmdA9 SER 86 HB3 -0.38 -0.10 0.02 -0.04 3.93 3.43 2dmdA9 HIS 87 H -0.40 0.52 -0.20 -0.55 8.41 7.78 2dmdA9 HIS 87 HA -0.06 -0.01 0.53 -0.75 4.63 4.34 2dmdA9 HIS 87 HB2 -0.05 0.09 0.26 -0.04 3.26 3.53 2dmdA9 HIS 87 HB3 -0.03 -0.07 0.11 -0.04 3.20 3.17 2dmdA9 HIS 87 HD2 -0.04 -0.03 0.09 -0.04 6.97 6.95 2dmdA9 HIS 87 HE1 -0.01 -0.00 -0.10 -0.04 7.75 7.60 2dmdA9 THR 88 H -0.00 0.48 0.38 -0.55 8.28 8.58 2dmdA9 THR 88 HA 0.02 0.04 0.60 -0.75 4.39 4.30 2dmdA9 THR 88 HB -0.01 -0.11 -0.03 -0.04 4.32 4.13 2dmdA9 THR 88 HG23 -0.00 0.02 0.02 -0.04 1.22 1.21 2dmdA9 GLY 89 H 0.00 0.16 0.00 -0.55 8.43 8.06 2dmdA9 GLY 89 HA2 -0.00 0.00 0.37 -0.51 4.01 3.87 2dmdA9 GLY 89 HA3 -0.00 0.25 0.93 -0.51 4.01 4.68 2dmdA9 ASP 90 H 0.01 0.18 -0.31 -0.55 8.40 7.73 2dmdA9 ASP 90 HA 0.01 0.11 0.71 -0.75 4.63 4.70 2dmdA9 ASP 90 HB2 0.01 -0.01 0.07 -0.04 2.71 2.74 2dmdA9 ASP 90 HB3 0.01 0.10 -0.08 -0.04 2.70 2.69 2dmdA9 SER 91 H 0.00 0.20 0.13 -0.55 8.46 8.25 2dmdA9 SER 91 HA 0.00 -0.01 0.41 -0.75 4.49 4.14 2dmdA9 SER 91 HB2 0.00 0.00 0.21 -0.04 3.95 4.12 2dmdA9 SER 91 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 2dmdA9 GLY 92 H 0.00 0.12 0.17 -0.55 8.43 8.18 2dmdA9 GLY 92 HA2 0.00 -0.03 0.38 -0.51 4.01 3.85 2dmdA9 GLY 92 HA3 0.00 0.18 0.79 -0.51 4.01 4.47 2dmdA9 PRO 93 HA -0.01 0.05 0.46 -0.51 4.44 4.43 2dmdA9 PRO 93 HB2 -0.01 0.13 0.00 -0.04 2.28 2.37 2dmdA9 PRO 93 HB3 -0.00 -0.01 0.13 -0.04 2.02 2.09 2dmdA9 PRO 93 HG2 -0.00 0.04 0.01 -0.04 2.03 2.04 2dmdA9 PRO 93 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 2dmdA9 PRO 93 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 2dmdA9 PRO 93 HD3 0.00 0.08 0.17 -0.04 3.65 3.86 2dmdA9 SER 94 H -0.02 0.10 0.17 -0.55 8.46 8.16 2dmdA9 SER 94 HA -0.00 0.19 0.87 -0.75 4.49 4.79 2dmdA9 SER 94 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 2dmdA9 SER 94 HB3 -0.01 0.06 0.00 -0.04 3.93 3.93 2dmdA9 SER 95 H -0.00 0.04 0.14 -0.55 8.46 8.09 2dmdA9 SER 95 HA -0.00 0.22 0.89 -0.75 4.49 4.85 2dmdA9 SER 95 HB2 0.00 0.01 -0.00 -0.04 3.95 3.91 2dmdA9 SER 95 HB3 0.00 -0.04 0.06 -0.04 3.93 3.91 2dmdA9 GLY 96 H 0.01 -0.06 0.08 -0.55 8.43 7.92 2dmdA9 GLY 96 HA2 0.01 0.12 0.18 -0.51 4.01 3.81 2dmdA9 GLY 96 HA3 0.01 0.23 0.48 -0.51 4.01 4.21