============================================================================= 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 9.853 -11.992 7.680 -99.200 -91.000 PHE 18 1.000 11.047 -8.692 -1.308 -99.200 -91.000 HIS 27 0.900 9.094 -10.944 -4.302 -99.200 -91.000 HIS 31 0.900 8.512 -14.505 -7.305 -99.200 -91.000 TYR 37 0.840 -0.562 -27.254 -7.429 -99.200 -91.000 TYR 44 0.840 -0.275 -17.122 -6.830 -99.200 -91.000 HIS 55 0.900 -5.230 -17.124 -5.483 -99.200 -91.000 HIS 59 0.900 -10.652 -17.371 -6.333 -99.200 -91.000 PHE 65 1.000 -29.754 -15.300 -4.594 -99.200 -91.000 TYR 72 0.840 -27.283 -5.003 -5.010 -99.200 -91.000 HIS 83 0.900 -30.466 -4.192 -7.144 -99.200 -91.000 HIS 87 0.900 -31.837 -2.142 -11.779 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmdA18 GLY 1 HA2 0.00 -0.00 0.14 -0.51 4.01 3.64 2dmdA18 GLY 1 HA3 0.00 -0.13 0.22 -0.51 4.01 3.59 2dmdA18 SER 2 H 0.00 0.08 0.08 -0.55 8.46 8.07 2dmdA18 SER 2 HA 0.00 -0.05 0.30 -0.75 4.49 3.99 2dmdA18 SER 2 HB2 0.00 -0.04 -0.08 -0.04 3.95 3.79 2dmdA18 SER 2 HB3 0.00 0.26 0.01 -0.04 3.93 4.16 2dmdA18 SER 3 H 0.00 -0.02 -0.13 -0.55 8.46 7.77 2dmdA18 SER 3 HA 0.00 0.10 0.29 -0.75 4.49 4.12 2dmdA18 SER 3 HB2 -0.00 -0.12 0.15 -0.04 3.95 3.94 2dmdA18 SER 3 HB3 -0.00 0.09 0.03 -0.04 3.93 4.00 2dmdA18 GLY 4 H 0.00 -0.05 -0.07 -0.55 8.43 7.76 2dmdA18 GLY 4 HA2 0.00 -0.02 0.27 -0.51 4.01 3.75 2dmdA18 GLY 4 HA3 0.00 0.24 0.69 -0.51 4.01 4.43 2dmdA18 SER 5 H 0.00 0.27 0.20 -0.55 8.46 8.38 2dmdA18 SER 5 HA 0.00 0.06 0.42 -0.75 4.49 4.22 2dmdA18 SER 5 HB2 0.00 0.11 -0.28 -0.04 3.95 3.73 2dmdA18 SER 5 HB3 0.00 0.04 -0.09 -0.04 3.93 3.85 2dmdA18 SER 6 H 0.00 0.10 0.14 -0.55 8.46 8.16 2dmdA18 SER 6 HA 0.00 0.19 0.76 -0.75 4.49 4.70 2dmdA18 SER 6 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 2dmdA18 SER 6 HB3 0.01 0.03 0.05 -0.04 3.93 3.97 2dmdA18 GLY 7 H 0.01 0.10 0.02 -0.55 8.43 8.01 2dmdA18 GLY 7 HA2 0.01 0.13 0.62 -0.51 4.01 4.26 2dmdA18 GLY 7 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 2dmdA18 PRO 8 HA 0.07 0.07 0.42 -0.51 4.44 4.49 2dmdA18 PRO 8 HB2 0.12 0.07 0.17 -0.04 2.28 2.60 2dmdA18 PRO 8 HB3 0.07 0.01 0.13 -0.04 2.02 2.20 2dmdA18 PRO 8 HG2 0.04 0.05 -0.11 -0.04 2.03 1.97 2dmdA18 PRO 8 HG3 0.03 0.02 0.00 -0.04 2.03 2.05 2dmdA18 PRO 8 HD2 0.02 0.17 0.02 -0.04 3.68 3.85 2dmdA18 PRO 8 HD3 0.02 0.04 -0.03 -0.04 3.65 3.64 2dmdA18 HIS 9 H 0.31 0.14 0.13 -0.55 8.41 8.45 2dmdA18 HIS 9 HA 0.04 0.08 0.48 -0.75 4.63 4.48 2dmdA18 HIS 9 HB2 0.07 0.06 0.16 -0.04 3.26 3.51 2dmdA18 HIS 9 HB3 0.05 -0.02 -0.00 -0.04 3.20 3.19 2dmdA18 HIS 9 HD2 0.02 -0.03 0.08 -0.04 6.97 7.00 2dmdA18 HIS 9 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2dmdA18 LYS 10 H 0.05 0.28 0.25 -0.55 8.42 8.45 2dmdA18 LYS 10 HA 0.14 0.25 1.00 -0.75 4.32 4.95 2dmdA18 LYS 10 HB2 0.04 -0.01 -0.11 -0.04 1.87 1.76 2dmdA18 LYS 10 HB3 0.04 0.01 0.11 -0.04 1.79 1.91 2dmdA18 LYS 10 HG2 0.03 0.00 -0.13 -0.04 1.46 1.32 2dmdA18 LYS 10 HG3 0.07 -0.05 -0.22 -0.04 1.46 1.21 2dmdA18 LYS 10 HD2 0.00 0.02 -0.76 -0.04 1.69 0.91 2dmdA18 LYS 10 HD3 0.02 -0.05 -0.20 -0.04 1.68 1.41 2dmdA18 LYS 10 HE2 0.01 0.26 -0.31 -0.04 2.99 2.91 2dmdA18 LYS 10 HE3 -0.01 -0.09 -0.17 -0.04 2.99 2.67 2dmdA18 CYS 11 H 0.23 0.39 0.20 -0.55 8.50 8.77 2dmdA18 CYS 11 HA 0.18 0.06 0.31 -0.75 4.58 4.37 2dmdA18 CYS 11 HB2 0.41 0.17 0.16 -0.04 2.97 3.67 2dmdA18 CYS 11 HB3 0.28 -0.40 0.12 -0.04 2.97 2.93 2dmdA18 GLU 12 H 0.10 -0.03 0.19 -0.55 8.60 8.32 2dmdA18 GLU 12 HA 0.05 0.34 0.90 -0.75 4.29 4.83 2dmdA18 GLU 12 HB2 0.04 0.10 -0.02 -0.04 2.09 2.16 2dmdA18 GLU 12 HB3 0.03 -0.11 0.12 -0.04 1.99 1.99 2dmdA18 GLU 12 HG2 0.01 0.05 -0.24 -0.04 2.34 2.12 2dmdA18 GLU 12 HG3 0.02 0.05 -0.00 -0.04 2.34 2.37 2dmdA18 VAL 13 H -0.00 -0.02 0.16 -0.55 8.24 7.83 2dmdA18 VAL 13 HA -0.06 0.13 0.37 -0.75 4.13 3.81 2dmdA18 VAL 13 HB -0.39 0.10 -0.02 -0.04 2.12 1.77 2dmdA18 VAL 13 HG13 -0.10 0.01 0.06 -0.04 0.97 0.90 2dmdA18 VAL 13 HG23 -0.42 -0.05 0.09 -0.04 0.95 0.53 2dmdA18 CYS 14 H 0.05 -0.24 -0.31 -0.55 8.50 7.45 2dmdA18 CYS 14 HA 0.04 0.29 0.88 -0.75 4.58 5.03 2dmdA18 CYS 14 HB2 0.18 0.07 -0.07 -0.04 2.97 3.11 2dmdA18 CYS 14 HB3 0.23 0.02 -0.10 -0.04 2.97 3.08 2dmdA18 GLY 15 H 0.17 -0.26 -0.20 -0.55 8.43 7.59 2dmdA18 GLY 15 HA2 0.09 0.29 0.05 -0.51 4.01 3.93 2dmdA18 GLY 15 HA3 0.06 0.24 0.65 -0.51 4.01 4.45 2dmdA18 LYS 16 H 0.17 -0.12 0.10 -0.55 8.42 8.02 2dmdA18 LYS 16 HA -0.05 0.27 0.85 -0.75 4.32 4.64 2dmdA18 LYS 16 HB2 0.08 -0.02 -0.06 -0.04 1.87 1.83 2dmdA18 LYS 16 HB3 -0.17 -0.03 -0.03 -0.04 1.79 1.53 2dmdA18 LYS 16 HG2 -0.54 0.12 0.11 -0.04 1.46 1.10 2dmdA18 LYS 16 HG3 -0.15 0.04 0.08 -0.04 1.46 1.40 2dmdA18 LYS 16 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2dmdA18 LYS 16 HD3 -0.31 -0.01 -0.01 -0.04 1.68 1.31 2dmdA18 LYS 16 HE2 -0.23 0.02 0.04 -0.04 2.99 2.77 2dmdA18 LYS 16 HE3 -0.07 0.01 0.01 -0.04 2.99 2.89 2dmdA18 CYS 17 H -0.27 0.14 0.15 -0.55 8.50 7.98 2dmdA18 CYS 17 HA -0.06 0.21 0.76 -0.75 4.58 4.73 2dmdA18 CYS 17 HB2 -0.17 -0.02 0.08 -0.04 2.97 2.82 2dmdA18 CYS 17 HB3 -0.09 0.01 -0.02 -0.04 2.97 2.84 2dmdA18 PHE 18 H 0.06 0.36 0.19 -0.55 8.34 8.40 2dmdA18 PHE 18 HA -0.05 0.07 0.75 -0.75 4.62 4.63 2dmdA18 PHE 18 HB2 -0.02 0.15 0.02 -0.04 3.15 3.25 2dmdA18 PHE 18 HB3 -0.05 0.01 -0.01 -0.04 3.06 2.97 2dmdA18 PHE 18 HD2 -0.10 -0.02 -0.09 -0.04 7.28 7.03 2dmdA18 PHE 18 HE2 -0.48 -0.06 -0.06 -0.04 7.38 6.74 2dmdA18 PHE 18 HZ -1.09 0.02 -0.04 -0.04 7.32 6.16 2dmdA18 SER 19 H 0.13 0.08 0.15 -0.55 8.46 8.27 2dmdA18 SER 19 HA 0.04 0.18 0.74 -0.75 4.49 4.69 2dmdA18 SER 19 HB2 0.03 -0.07 0.20 -0.04 3.95 4.07 2dmdA18 SER 19 HB3 0.02 0.03 0.02 -0.04 3.93 3.95 2dmdA18 ARG 20 H 0.05 0.02 0.15 -0.55 8.46 8.12 2dmdA18 ARG 20 HA -0.04 0.18 0.63 -0.75 4.34 4.35 2dmdA18 ARG 20 HB2 -0.01 -0.06 0.06 -0.04 1.90 1.86 2dmdA18 ARG 20 HB3 -0.03 -0.05 0.11 -0.04 1.80 1.79 2dmdA18 ARG 20 HG2 -0.01 0.06 0.05 -0.04 1.67 1.73 2dmdA18 ARG 20 HG3 -0.01 0.07 -0.00 -0.04 1.67 1.69 2dmdA18 ARG 20 HD2 0.03 -0.10 0.11 -0.04 3.22 3.21 2dmdA18 ARG 20 HD3 0.03 -0.01 0.09 -0.04 3.22 3.28 2dmdA18 LYS 21 H -0.10 0.16 0.18 -0.55 8.42 8.11 2dmdA18 LYS 21 HA -0.21 0.20 0.54 -0.75 4.32 4.10 2dmdA18 LYS 21 HB2 -0.11 -0.05 0.18 -0.04 1.87 1.85 2dmdA18 LYS 21 HB3 -0.12 0.06 0.01 -0.04 1.79 1.69 2dmdA18 LYS 21 HG2 -0.66 0.05 0.00 -0.04 1.46 0.82 2dmdA18 LYS 21 HG3 -0.22 0.01 0.08 -0.04 1.46 1.29 2dmdA18 LYS 21 HD2 -0.07 -0.00 0.03 -0.04 1.69 1.60 2dmdA18 LYS 21 HD3 -0.08 0.01 0.01 -0.04 1.68 1.58 2dmdA18 LYS 21 HE2 -0.05 0.02 0.01 -0.04 2.99 2.93 2dmdA18 LYS 21 HE3 -0.08 0.01 0.03 -0.04 2.99 2.90 2dmdA18 ASP 22 H -0.07 0.11 0.08 -0.55 8.40 7.96 2dmdA18 ASP 22 HA -0.06 0.10 0.33 -0.75 4.63 4.25 2dmdA18 ASP 22 HB2 -0.04 0.08 0.04 -0.04 2.71 2.74 2dmdA18 ASP 22 HB3 -0.04 0.04 0.13 -0.04 2.70 2.79 2dmdA18 LYS 23 H -0.08 -0.01 -0.59 -0.55 8.42 7.18 2dmdA18 LYS 23 HA -0.09 0.04 0.29 -0.75 4.32 3.80 2dmdA18 LYS 23 HB2 -0.16 0.19 -0.01 -0.04 1.87 1.85 2dmdA18 LYS 23 HB3 -0.19 0.05 -0.03 -0.04 1.79 1.57 2dmdA18 LYS 23 HG2 -0.02 -0.10 -0.01 -0.04 1.46 1.29 2dmdA18 LYS 23 HG3 0.05 -0.08 0.06 -0.04 1.46 1.44 2dmdA18 LYS 23 HD2 0.07 0.05 0.02 -0.04 1.69 1.79 2dmdA18 LYS 23 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2dmdA18 LYS 23 HE2 0.02 0.05 0.00 -0.04 2.99 3.02 2dmdA18 LYS 23 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 2dmdA18 LEU 24 H -0.27 0.31 -0.20 -0.55 8.37 7.66 2dmdA18 LEU 24 HA -0.43 -0.03 0.29 -0.75 4.35 3.42 2dmdA18 LEU 24 HB2 -0.18 0.03 0.09 -0.04 1.64 1.54 2dmdA18 LEU 24 HB3 -0.09 0.08 0.08 -0.04 1.64 1.68 2dmdA18 LEU 24 HG 0.00 0.01 -0.23 -0.04 1.64 1.38 2dmdA18 LEU 24 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.88 2dmdA18 LEU 24 HD23 0.06 -0.00 -0.08 -0.04 0.89 0.83 2dmdA18 LYS 25 H -0.09 0.25 -0.26 -0.55 8.42 7.76 2dmdA18 LYS 25 HA -0.05 -0.01 0.33 -0.75 4.32 3.83 2dmdA18 LYS 25 HB2 -0.06 0.14 0.21 -0.04 1.87 2.11 2dmdA18 LYS 25 HB3 -0.05 -0.02 0.04 -0.04 1.79 1.72 2dmdA18 LYS 25 HG2 -0.04 -0.01 0.04 -0.04 1.46 1.40 2dmdA18 LYS 25 HG3 -0.06 0.01 0.06 -0.04 1.46 1.43 2dmdA18 LYS 25 HD2 -0.04 -0.07 0.00 -0.04 1.69 1.55 2dmdA18 LYS 25 HD3 -0.04 -0.00 0.08 -0.04 1.68 1.67 2dmdA18 LYS 25 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 2dmdA18 LYS 25 HE3 -0.03 0.01 0.00 -0.04 2.99 2.93 2dmdA18 THR 26 H -0.07 0.31 -0.04 -0.55 8.28 7.93 2dmdA18 THR 26 HA -0.06 0.03 0.52 -0.75 4.39 4.12 2dmdA18 THR 26 HB -0.04 0.05 0.12 -0.04 4.32 4.41 2dmdA18 THR 26 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.12 2dmdA18 HIS 27 H -0.06 0.74 0.00 -0.55 8.41 8.54 2dmdA18 HIS 27 HA -0.11 -0.05 0.31 -0.75 4.63 4.03 2dmdA18 HIS 27 HB2 -0.49 -0.07 -0.05 -0.04 3.26 2.62 2dmdA18 HIS 27 HB3 -0.34 0.17 0.13 -0.04 3.20 3.12 2dmdA18 HIS 27 HD2 0.05 -0.03 -0.07 -0.04 6.97 6.87 2dmdA18 HIS 27 HE1 0.11 0.02 -0.01 -0.04 7.75 7.83 2dmdA18 MET 28 H -0.07 0.41 -0.86 -0.55 8.47 7.40 2dmdA18 MET 28 HA 0.03 -0.06 0.56 -0.75 4.52 4.29 2dmdA18 MET 28 HB2 -0.11 0.18 0.16 -0.04 2.15 2.33 2dmdA18 MET 28 HB3 0.01 -0.06 0.04 -0.04 2.03 1.98 2dmdA18 MET 28 HG2 -0.01 0.30 0.00 -0.04 2.63 2.88 2dmdA18 MET 28 HG3 0.02 -0.09 -0.00 -0.04 2.56 2.44 2dmdA18 MET 28 HE3 0.09 -0.04 0.00 -0.04 2.10 2.11 2dmdA18 ARG 29 H -0.10 0.34 0.18 -0.55 8.46 8.32 2dmdA18 ARG 29 HA -0.07 -0.05 0.37 -0.75 4.34 3.84 2dmdA18 ARG 29 HB2 -0.05 0.09 0.20 -0.04 1.90 2.09 2dmdA18 ARG 29 HB3 -0.03 -0.03 0.01 -0.04 1.80 1.72 2dmdA18 ARG 29 HG2 -0.12 -0.03 0.10 -0.04 1.67 1.58 2dmdA18 ARG 29 HG3 -0.08 -0.01 0.17 -0.04 1.67 1.71 2dmdA18 ARG 29 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.17 2dmdA18 ARG 29 HD3 -0.04 -0.03 0.02 -0.04 3.22 3.12 2dmdA18 CYS 30 H -0.09 0.17 -0.41 -0.55 8.50 7.61 2dmdA18 CYS 30 HA -0.02 0.01 0.38 -0.75 4.58 4.20 2dmdA18 CYS 30 HB2 -0.06 -0.07 0.04 -0.04 2.97 2.84 2dmdA18 CYS 30 HB3 -0.22 0.05 0.09 -0.04 2.97 2.85 2dmdA18 HIS 31 H -0.25 0.15 -0.03 -0.55 8.41 7.74 2dmdA18 HIS 31 HA -0.02 -0.12 0.38 -0.75 4.63 4.12 2dmdA18 HIS 31 HB2 -0.02 0.28 0.26 -0.04 3.26 3.74 2dmdA18 HIS 31 HB3 0.00 -0.07 0.00 -0.04 3.20 3.09 2dmdA18 HIS 31 HD2 -0.25 -0.05 0.03 -0.04 6.97 6.66 2dmdA18 HIS 31 HE1 0.08 -0.02 -0.04 -0.04 7.75 7.72 2dmdA18 THR 32 H 0.12 0.13 0.25 -0.55 8.28 8.23 2dmdA18 THR 32 HA 0.03 0.02 0.59 -0.75 4.39 4.27 2dmdA18 THR 32 HB 0.04 0.35 -0.03 -0.04 4.32 4.64 2dmdA18 THR 32 HG23 0.03 -0.04 -0.05 -0.04 1.22 1.11 2dmdA18 GLY 33 H -0.01 0.26 0.17 -0.55 8.43 8.30 2dmdA18 GLY 33 HA2 -0.00 0.07 0.28 -0.51 4.01 3.85 2dmdA18 GLY 33 HA3 -0.00 0.11 0.55 -0.51 4.01 4.16 2dmdA18 VAL 34 H -0.02 0.16 0.07 -0.55 8.24 7.90 2dmdA18 VAL 34 HA -0.03 0.10 0.39 -0.75 4.13 3.83 2dmdA18 VAL 34 HB -0.03 0.02 0.11 -0.04 2.12 2.18 2dmdA18 VAL 34 HG13 -0.02 0.01 0.04 -0.04 0.97 0.96 2dmdA18 VAL 34 HG23 -0.02 -0.01 0.11 -0.04 0.95 0.99 2dmdA18 LYS 35 H -0.05 0.64 0.35 -0.55 8.42 8.80 2dmdA18 LYS 35 HA -0.06 0.20 0.88 -0.75 4.32 4.58 2dmdA18 LYS 35 HB2 -0.09 0.04 0.02 -0.04 1.87 1.80 2dmdA18 LYS 35 HB3 -0.09 0.07 -0.08 -0.04 1.79 1.65 2dmdA18 LYS 35 HG2 -0.08 -0.13 -0.82 -0.04 1.46 0.39 2dmdA18 LYS 35 HG3 -0.05 0.05 -0.36 -0.04 1.46 1.06 2dmdA18 LYS 35 HD2 -0.04 -0.16 -1.04 -0.04 1.69 0.42 2dmdA18 LYS 35 HD3 -0.04 -0.05 -0.34 -0.04 1.68 1.20 2dmdA18 LYS 35 HE2 -0.02 0.04 -0.45 -0.04 2.99 2.52 2dmdA18 LYS 35 HE3 -0.04 -0.03 -0.32 -0.04 2.99 2.56 2dmdA18 PRO 36 HA -0.14 0.10 0.39 -0.51 4.44 4.28 2dmdA18 PRO 36 HB2 -0.44 0.01 0.01 -0.04 2.28 1.81 2dmdA18 PRO 36 HB3 -0.19 0.03 0.08 -0.04 2.02 1.89 2dmdA18 PRO 36 HG2 -0.45 -0.00 0.01 -0.04 2.03 1.54 2dmdA18 PRO 36 HG3 -0.21 0.04 0.04 -0.04 2.03 1.86 2dmdA18 PRO 36 HD2 -0.09 0.12 0.25 -0.04 3.68 3.92 2dmdA18 PRO 36 HD3 -0.10 0.24 0.13 -0.04 3.65 3.88 2dmdA18 TYR 37 H -0.09 0.16 -0.38 -0.55 8.29 7.43 2dmdA18 TYR 37 HA -0.06 0.18 0.86 -0.75 4.56 4.79 2dmdA18 TYR 37 HB2 -0.10 0.14 0.21 -0.04 3.06 3.26 2dmdA18 TYR 37 HB3 -0.08 -0.07 0.11 -0.04 2.98 2.90 2dmdA18 TYR 37 HD2 -0.03 0.02 -0.12 -0.04 7.15 6.98 2dmdA18 TYR 37 HE2 -0.02 -0.03 -0.12 -0.04 6.85 6.65 2dmdA18 LYS 38 H 0.00 0.32 0.01 -0.55 8.42 8.21 2dmdA18 LYS 38 HA -0.13 0.27 0.97 -0.75 4.32 4.68 2dmdA18 LYS 38 HB2 -0.04 -0.02 -0.05 -0.04 1.87 1.72 2dmdA18 LYS 38 HB3 -0.05 0.09 -0.08 -0.04 1.79 1.71 2dmdA18 LYS 38 HG2 -0.15 -0.01 -0.05 -0.04 1.46 1.22 2dmdA18 LYS 38 HG3 -0.08 0.29 -0.17 -0.04 1.46 1.46 2dmdA18 LYS 38 HD2 -0.05 0.04 -0.14 -0.04 1.69 1.49 2dmdA18 LYS 38 HD3 -0.07 -0.09 -0.06 -0.04 1.68 1.41 2dmdA18 LYS 38 HE2 -0.03 -0.04 -0.00 -0.04 2.99 2.87 2dmdA18 LYS 38 HE3 -0.05 0.11 0.02 -0.04 2.99 3.03 2dmdA18 CYS 39 H -0.02 0.23 0.09 -0.55 8.50 8.25 2dmdA18 CYS 39 HA 0.03 0.06 0.62 -0.75 4.58 4.53 2dmdA18 CYS 39 HB2 0.14 0.00 0.11 -0.04 2.97 3.18 2dmdA18 CYS 39 HB3 0.13 -0.27 0.02 -0.04 2.97 2.81 2dmdA18 LYS 40 H -0.01 0.12 0.20 -0.55 8.42 8.18 2dmdA18 LYS 40 HA 0.00 0.12 0.35 -0.75 4.32 4.04 2dmdA18 LYS 40 HB2 -0.02 -0.09 0.16 -0.04 1.87 1.89 2dmdA18 LYS 40 HB3 -0.00 0.04 0.01 -0.04 1.79 1.80 2dmdA18 LYS 40 HG2 -0.01 0.04 0.08 -0.04 1.46 1.54 2dmdA18 LYS 40 HG3 -0.01 -0.02 0.07 -0.04 1.46 1.46 2dmdA18 LYS 40 HD2 -0.00 0.05 0.07 -0.04 1.69 1.76 2dmdA18 LYS 40 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 2dmdA18 LYS 40 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.96 2dmdA18 LYS 40 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.95 2dmdA18 THR 41 H 0.02 -0.12 -0.23 -0.55 8.28 7.39 2dmdA18 THR 41 HA 0.04 0.16 0.66 -0.75 4.39 4.50 2dmdA18 THR 41 HB 0.11 -0.14 0.12 -0.04 4.32 4.36 2dmdA18 THR 41 HG23 0.08 0.01 -0.08 -0.04 1.22 1.19 2dmdA18 CYS 42 H 0.14 -0.13 -0.02 -0.55 8.50 7.94 2dmdA18 CYS 42 HA 0.11 0.12 0.42 -0.75 4.58 4.48 2dmdA18 CYS 42 HB2 0.23 -0.07 0.06 -0.04 2.97 3.15 2dmdA18 CYS 42 HB3 0.19 0.00 0.15 -0.04 2.97 3.27 2dmdA18 ASP 43 H 0.10 0.09 0.08 -0.55 8.40 8.12 2dmdA18 ASP 43 HA 0.04 0.29 0.82 -0.75 4.63 5.02 2dmdA18 ASP 43 HB2 0.05 -0.06 0.08 -0.04 2.71 2.74 2dmdA18 ASP 43 HB3 0.04 0.01 0.23 -0.04 2.70 2.94 2dmdA18 TYR 44 H 0.10 0.01 -0.08 -0.55 8.29 7.78 2dmdA18 TYR 44 HA -0.04 0.34 0.88 -0.75 4.56 4.98 2dmdA18 TYR 44 HB2 -0.11 0.03 0.05 -0.04 3.06 2.99 2dmdA18 TYR 44 HB3 -0.27 -0.13 0.10 -0.04 2.98 2.64 2dmdA18 TYR 44 HD2 -0.49 0.04 -0.03 -0.04 7.15 6.63 2dmdA18 TYR 44 HE2 -0.08 0.04 -0.14 -0.04 6.85 6.63 2dmdA18 ALA 45 H 0.04 0.44 0.21 -0.55 8.40 8.56 2dmdA18 ALA 45 HA -0.32 0.16 0.86 -0.75 4.34 4.29 2dmdA18 ALA 45 HB3 -0.07 0.03 0.08 -0.04 1.41 1.41 2dmdA18 ALA 46 H -0.37 0.51 0.19 -0.55 8.40 8.19 2dmdA18 ALA 46 HA -0.19 0.13 0.88 -0.75 4.34 4.40 2dmdA18 ALA 46 HB3 -0.17 0.02 0.02 -0.04 1.41 1.24 2dmdA18 ALA 47 H -0.01 0.20 0.05 -0.55 8.40 8.09 2dmdA18 ALA 47 HA 0.01 0.20 0.69 -0.75 4.34 4.49 2dmdA18 ALA 47 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 2dmdA18 ASP 48 H 0.10 0.29 -0.58 -0.55 8.40 7.66 2dmdA18 ASP 48 HA 0.10 0.16 0.40 -0.75 4.63 4.54 2dmdA18 ASP 48 HB2 0.03 0.21 -0.37 -0.04 2.71 2.54 2dmdA18 ASP 48 HB3 0.01 -0.27 -0.11 -0.04 2.70 2.29 2dmdA18 SER 49 H 0.01 0.21 0.14 -0.55 8.46 8.27 2dmdA18 SER 49 HA -0.89 0.19 0.53 -0.75 4.49 3.56 2dmdA18 SER 49 HB2 0.01 0.08 0.10 -0.04 3.95 4.10 2dmdA18 SER 49 HB3 -0.05 -0.04 0.15 -0.04 3.93 3.95 2dmdA18 SER 50 H -0.06 0.11 0.04 -0.55 8.46 8.01 2dmdA18 SER 50 HA -0.05 0.13 0.39 -0.75 4.49 4.20 2dmdA18 SER 50 HB2 -0.01 0.08 -0.02 -0.04 3.95 3.96 2dmdA18 SER 50 HB3 -0.02 0.06 0.09 -0.04 3.93 4.01 2dmdA18 SER 51 H -0.02 0.01 -0.36 -0.55 8.46 7.54 2dmdA18 SER 51 HA 0.06 0.09 0.25 -0.75 4.49 4.14 2dmdA18 SER 51 HB2 0.16 0.10 -0.08 -0.04 3.95 4.09 2dmdA18 SER 51 HB3 0.06 0.01 -0.01 -0.04 3.93 3.95 2dmdA18 LEU 52 H -0.09 0.24 -0.41 -0.55 8.37 7.56 2dmdA18 LEU 52 HA 0.17 0.10 0.48 -0.75 4.35 4.35 2dmdA18 LEU 52 HB2 -0.10 0.06 0.09 -0.04 1.64 1.64 2dmdA18 LEU 52 HB3 -0.29 0.08 0.10 -0.04 1.64 1.48 2dmdA18 LEU 52 HG 0.05 -0.08 -0.14 -0.04 1.64 1.43 2dmdA18 LEU 52 HD13 -0.00 -0.01 -0.21 -0.04 0.93 0.67 2dmdA18 LEU 52 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.76 2dmdA18 ASN 53 H -0.11 0.57 -0.01 -0.55 8.53 8.43 2dmdA18 ASN 53 HA -0.02 0.01 0.34 -0.75 4.76 4.34 2dmdA18 ASN 53 HB2 -0.05 -0.02 0.21 -0.04 2.88 2.98 2dmdA18 ASN 53 HB3 -0.03 0.00 -0.03 -0.04 2.79 2.69 2dmdA18 ASN 53 HD21 -0.07 -0.11 -0.23 -0.04 7.03 6.58 2dmdA18 ASN 53 HD22 -0.09 -0.03 -0.10 -0.04 7.74 7.48 2dmdA18 LYS 54 H 0.03 0.64 -0.29 -0.55 8.42 8.24 2dmdA18 LYS 54 HA 0.02 0.04 0.40 -0.75 4.32 4.03 2dmdA18 LYS 54 HB2 0.02 -0.05 0.04 -0.04 1.87 1.84 2dmdA18 LYS 54 HB3 0.05 0.13 0.00 -0.04 1.79 1.93 2dmdA18 LYS 54 HG2 0.02 0.01 -0.04 -0.04 1.46 1.40 2dmdA18 LYS 54 HG3 0.01 -0.02 0.06 -0.04 1.46 1.46 2dmdA18 LYS 54 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.61 2dmdA18 LYS 54 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 2dmdA18 LYS 54 HE2 0.01 -0.05 -0.04 -0.04 2.99 2.87 2dmdA18 LYS 54 HE3 0.03 0.09 -0.09 -0.04 2.99 2.98 2dmdA18 HIS 55 H 0.17 0.31 -0.54 -0.55 8.41 7.81 2dmdA18 HIS 55 HA 0.03 0.05 0.60 -0.75 4.63 4.56 2dmdA18 HIS 55 HB2 0.17 0.06 0.13 -0.04 3.26 3.58 2dmdA18 HIS 55 HB3 0.17 0.08 0.25 -0.04 3.20 3.65 2dmdA18 HIS 55 HD2 -0.08 0.02 0.01 -0.04 6.97 6.87 2dmdA18 HIS 55 HE1 0.31 -0.08 -0.03 -0.04 7.75 7.91 2dmdA18 LEU 56 H 0.18 0.64 0.09 -0.55 8.37 8.74 2dmdA18 LEU 56 HA 0.19 -0.06 0.28 -0.75 4.35 4.00 2dmdA18 LEU 56 HB2 0.04 0.13 0.02 -0.04 1.64 1.79 2dmdA18 LEU 56 HB3 0.02 -0.02 0.04 -0.04 1.64 1.64 2dmdA18 LEU 56 HG 0.10 0.08 -0.05 -0.04 1.64 1.73 2dmdA18 LEU 56 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2dmdA18 LEU 56 HD23 0.03 -0.02 -0.01 -0.04 0.89 0.85 2dmdA18 ARG 57 H 0.03 0.09 -1.18 -0.55 8.46 6.85 2dmdA18 ARG 57 HA 0.01 0.03 0.33 -0.75 4.34 3.96 2dmdA18 ARG 57 HB2 -0.02 0.17 0.09 -0.04 1.90 2.10 2dmdA18 ARG 57 HB3 -0.02 -0.04 -0.02 -0.04 1.80 1.68 2dmdA18 ARG 57 HG2 0.00 -0.06 -0.02 -0.04 1.67 1.56 2dmdA18 ARG 57 HG3 0.01 0.25 0.08 -0.04 1.67 1.97 2dmdA18 ARG 57 HD2 -0.00 -0.08 -0.04 -0.04 3.22 3.06 2dmdA18 ARG 57 HD3 -0.00 0.03 0.06 -0.04 3.22 3.26 2dmdA18 ILE 58 H -0.10 0.27 0.05 -0.55 8.25 7.92 2dmdA18 ILE 58 HA -0.11 -0.04 0.33 -0.75 4.18 3.61 2dmdA18 ILE 58 HB -0.20 -0.08 0.10 -0.04 1.89 1.66 2dmdA18 ILE 58 HG12 -0.57 0.08 -0.06 -0.04 1.49 0.89 2dmdA18 ILE 58 HG13 -0.58 -0.05 -0.45 -0.04 1.21 0.09 2dmdA18 ILE 58 HG23 -0.19 0.03 0.18 -0.04 0.93 0.91 2dmdA18 ILE 58 HD13 -0.50 -0.04 -0.03 -0.04 0.88 0.27 2dmdA18 HIS 59 H -0.03 0.10 -0.87 -0.55 8.41 7.07 2dmdA18 HIS 59 HA -0.06 -0.09 0.41 -0.75 4.63 4.14 2dmdA18 HIS 59 HB2 -0.05 0.40 0.08 -0.04 3.26 3.65 2dmdA18 HIS 59 HB3 -0.03 -0.19 0.17 -0.04 3.20 3.10 2dmdA18 HIS 59 HD2 -0.18 0.08 -0.14 -0.04 6.97 6.68 2dmdA18 HIS 59 HE1 0.04 -0.06 -0.00 -0.04 7.75 7.68 2dmdA18 SER 60 H 0.10 0.02 0.15 -0.55 8.46 8.19 2dmdA18 SER 60 HA 0.01 -0.02 0.32 -0.75 4.49 4.04 2dmdA18 SER 60 HB2 0.02 -0.08 -0.10 -0.04 3.95 3.75 2dmdA18 SER 60 HB3 0.01 0.25 0.15 -0.04 3.93 4.29 2dmdA18 ASP 61 H -0.01 -0.16 -0.13 -0.55 8.40 7.55 2dmdA18 ASP 61 HA -0.03 0.20 0.92 -0.75 4.63 4.96 2dmdA18 ASP 61 HB2 -0.04 -0.11 -0.02 -0.04 2.71 2.50 2dmdA18 ASP 61 HB3 -0.04 0.22 -0.10 -0.04 2.70 2.74 2dmdA18 GLU 62 H -0.04 -0.04 0.10 -0.55 8.60 8.07 2dmdA18 GLU 62 HA -0.04 -0.02 0.31 -0.75 4.29 3.78 2dmdA18 GLU 62 HB2 -0.03 -0.06 0.13 -0.04 2.09 2.08 2dmdA18 GLU 62 HB3 -0.03 0.08 -0.08 -0.04 1.99 1.93 2dmdA18 GLU 62 HG2 -0.04 -0.06 0.09 -0.04 2.34 2.29 2dmdA18 GLU 62 HG3 -0.03 -0.00 0.02 -0.04 2.34 2.29 2dmdA18 ARG 63 H -0.06 0.01 0.10 -0.55 8.46 7.96 2dmdA18 ARG 63 HA -0.05 0.10 0.40 -0.75 4.34 4.04 2dmdA18 ARG 63 HB2 -0.09 -0.02 0.07 -0.04 1.90 1.83 2dmdA18 ARG 63 HB3 -0.05 0.16 -0.08 -0.04 1.80 1.79 2dmdA18 ARG 63 HG2 -0.10 -0.16 -0.40 -0.04 1.67 0.97 2dmdA18 ARG 63 HG3 -0.04 0.02 -0.14 -0.04 1.67 1.47 2dmdA18 ARG 63 HD2 -0.09 0.01 0.00 -0.04 3.22 3.10 2dmdA18 ARG 63 HD3 -0.08 -0.02 -0.08 -0.04 3.22 3.01 2dmdA18 PRO 64 HA -0.12 0.08 0.40 -0.51 4.44 4.29 2dmdA18 PRO 64 HB2 -0.45 -0.02 0.00 -0.04 2.28 1.77 2dmdA18 PRO 64 HB3 -0.18 0.03 0.11 -0.04 2.02 1.94 2dmdA18 PRO 64 HG2 -0.21 0.07 0.20 -0.04 2.03 2.04 2dmdA18 PRO 64 HG3 -0.13 0.01 0.14 -0.04 2.03 2.01 2dmdA18 PRO 64 HD2 -0.04 0.04 0.29 -0.04 3.68 3.93 2dmdA18 PRO 64 HD3 -0.07 0.22 0.23 -0.04 3.65 4.00 2dmdA18 PHE 65 H -0.01 0.21 -0.01 -0.55 8.34 7.98 2dmdA18 PHE 65 HA -0.02 0.11 0.76 -0.75 4.62 4.72 2dmdA18 PHE 65 HB2 -0.03 0.29 0.16 -0.04 3.15 3.52 2dmdA18 PHE 65 HB3 -0.01 -0.07 -0.06 -0.04 3.06 2.87 2dmdA18 PHE 65 HD2 -0.00 0.13 -0.08 -0.04 7.28 7.28 2dmdA18 PHE 65 HE2 0.00 -0.04 -0.06 -0.04 7.38 7.24 2dmdA18 PHE 65 HZ 0.01 -0.04 -0.02 -0.04 7.32 7.22 2dmdA18 LYS 66 H 0.17 0.20 0.16 -0.55 8.42 8.39 2dmdA18 LYS 66 HA 0.00 0.21 0.89 -0.75 4.32 4.68 2dmdA18 LYS 66 HB2 0.04 -0.07 -0.02 -0.04 1.87 1.79 2dmdA18 LYS 66 HB3 0.02 0.13 -0.02 -0.04 1.79 1.88 2dmdA18 LYS 66 HG2 -0.02 0.05 -0.08 -0.04 1.46 1.38 2dmdA18 LYS 66 HG3 -0.00 -0.02 -0.76 -0.04 1.46 0.63 2dmdA18 LYS 66 HD2 0.01 -0.05 -0.08 -0.04 1.69 1.53 2dmdA18 LYS 66 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.56 2dmdA18 LYS 66 HE2 -0.02 -0.08 -0.08 -0.04 2.99 2.78 2dmdA18 LYS 66 HE3 -0.03 0.26 -0.13 -0.04 2.99 3.05 2dmdA18 CYS 67 H 0.06 0.44 0.02 -0.55 8.50 8.47 2dmdA18 CYS 67 HA 0.10 0.01 0.66 -0.75 4.58 4.60 2dmdA18 CYS 67 HB2 0.16 -0.07 -0.07 -0.04 2.97 2.95 2dmdA18 CYS 67 HB3 0.21 0.27 0.06 -0.04 2.97 3.46 2dmdA18 GLN 68 H 0.06 0.07 0.14 -0.55 8.47 8.19 2dmdA18 GLN 68 HA 0.03 0.13 0.37 -0.75 4.36 4.14 2dmdA18 GLN 68 HB2 0.01 -0.12 0.17 -0.04 2.15 2.18 2dmdA18 GLN 68 HB3 0.01 0.04 -0.00 -0.04 2.02 2.03 2dmdA18 GLN 68 HG2 0.04 0.02 0.07 -0.04 2.40 2.49 2dmdA18 GLN 68 HG3 0.03 -0.01 0.04 -0.04 2.39 2.41 2dmdA18 GLN 68 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.92 2dmdA18 GLN 68 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2dmdA18 ILE 69 H -0.03 0.01 0.02 -0.55 8.25 7.69 2dmdA18 ILE 69 HA -0.07 0.05 0.34 -0.75 4.18 3.75 2dmdA18 ILE 69 HB -0.47 -0.12 0.12 -0.04 1.89 1.38 2dmdA18 ILE 69 HG12 -0.14 0.03 0.04 -0.04 1.49 1.38 2dmdA18 ILE 69 HG13 -0.10 -0.08 0.11 -0.04 1.21 1.10 2dmdA18 ILE 69 HG23 -0.31 0.01 -0.09 -0.04 0.93 0.50 2dmdA18 ILE 69 HD13 -0.29 0.01 0.03 -0.04 0.88 0.59 2dmdA18 CYS 70 H -0.00 -0.03 -0.15 -0.55 8.50 7.77 2dmdA18 CYS 70 HA 0.05 0.27 0.85 -0.75 4.58 4.99 2dmdA18 CYS 70 HB2 0.17 0.03 0.08 -0.04 2.97 3.21 2dmdA18 CYS 70 HB3 0.14 0.01 -0.01 -0.04 2.97 3.07 2dmdA18 PRO 71 HA 0.05 0.20 0.41 -0.51 4.44 4.60 2dmdA18 PRO 71 HB2 0.04 -0.01 0.09 -0.04 2.28 2.36 2dmdA18 PRO 71 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 2dmdA18 PRO 71 HG2 0.07 -0.02 -0.01 -0.04 2.03 2.03 2dmdA18 PRO 71 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 2dmdA18 PRO 71 HD2 0.09 0.02 0.20 -0.04 3.68 3.95 2dmdA18 PRO 71 HD3 0.05 0.22 0.21 -0.04 3.65 4.09 2dmdA18 TYR 72 H 0.23 -0.10 -0.94 -0.55 8.29 6.92 2dmdA18 TYR 72 HA 0.02 0.01 0.27 -0.75 4.56 4.11 2dmdA18 TYR 72 HB2 0.16 -0.01 0.02 -0.04 3.06 3.19 2dmdA18 TYR 72 HB3 -0.05 0.00 -0.07 -0.04 2.98 2.83 2dmdA18 TYR 72 HD2 -0.33 -0.00 -0.11 -0.04 7.15 6.67 2dmdA18 TYR 72 HE2 -0.14 -0.05 -0.12 -0.04 6.85 6.50 2dmdA18 ALA 73 H -1.50 0.15 0.18 -0.55 8.40 6.68 2dmdA18 ALA 73 HA -0.36 0.22 0.69 -0.75 4.34 4.14 2dmdA18 ALA 73 HB3 -0.20 0.01 0.01 -0.04 1.41 1.19 2dmdA18 SER 74 H -0.17 0.56 0.18 -0.55 8.46 8.49 2dmdA18 SER 74 HA -0.14 0.09 0.78 -0.75 4.49 4.47 2dmdA18 SER 74 HB2 0.04 0.01 -0.31 -0.04 3.95 3.65 2dmdA18 SER 74 HB3 0.05 0.12 -0.10 -0.04 3.93 3.96 2dmdA18 ARG 75 H 0.01 0.09 0.17 -0.55 8.46 8.18 2dmdA18 ARG 75 HA 0.04 0.15 0.67 -0.75 4.34 4.44 2dmdA18 ARG 75 HB2 0.00 0.06 0.13 -0.04 1.90 2.04 2dmdA18 ARG 75 HB3 0.02 -0.11 0.18 -0.04 1.80 1.86 2dmdA18 ARG 75 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.62 2dmdA18 ARG 75 HG3 0.03 -0.01 -0.15 -0.04 1.67 1.51 2dmdA18 ARG 75 HD2 -0.01 0.01 0.04 -0.04 3.22 3.22 2dmdA18 ARG 75 HD3 -0.01 0.03 0.10 -0.04 3.22 3.29 2dmdA18 ASN 76 H 0.06 -0.03 0.08 -0.55 8.53 8.09 2dmdA18 ASN 76 HA 0.10 0.19 0.50 -0.75 4.76 4.80 2dmdA18 ASN 76 HB2 0.04 0.10 0.12 -0.04 2.88 3.10 2dmdA18 ASN 76 HB3 0.04 -0.09 0.02 -0.04 2.79 2.73 2dmdA18 ASN 76 HD21 0.02 0.01 0.04 -0.04 7.03 7.06 2dmdA18 ASN 76 HD22 0.02 0.08 0.09 -0.04 7.74 7.89 2dmdA18 SER 77 H 0.05 0.10 0.16 -0.55 8.46 8.23 2dmdA18 SER 77 HA -0.41 0.27 0.66 -0.75 4.49 4.26 2dmdA18 SER 77 HB2 0.05 0.12 0.07 -0.04 3.95 4.14 2dmdA18 SER 77 HB3 0.00 -0.07 0.18 -0.04 3.93 4.00 2dmdA18 SER 78 H -0.02 0.09 0.11 -0.55 8.46 8.10 2dmdA18 SER 78 HA -0.04 0.13 0.36 -0.75 4.49 4.19 2dmdA18 SER 78 HB2 -0.01 0.06 0.14 -0.04 3.95 4.10 2dmdA18 SER 78 HB3 0.00 -0.07 0.11 -0.04 3.93 3.93 2dmdA18 GLN 79 H 0.01 0.05 -0.20 -0.55 8.47 7.79 2dmdA18 GLN 79 HA 0.03 0.08 0.28 -0.75 4.36 3.98 2dmdA18 GLN 79 HB2 0.05 -0.07 -0.08 -0.04 2.15 2.00 2dmdA18 GLN 79 HB3 0.10 0.10 -0.11 -0.04 2.02 2.07 2dmdA18 GLN 79 HG2 0.04 0.07 0.03 -0.04 2.40 2.50 2dmdA18 GLN 79 HG3 0.03 -0.05 0.04 -0.04 2.39 2.37 2dmdA18 GLN 79 HE21 0.03 -0.01 0.03 -0.04 6.97 6.98 2dmdA18 GLN 79 HE22 0.04 0.04 0.05 -0.04 7.69 7.77 2dmdA18 LEU 80 H -0.01 0.15 -0.59 -0.55 8.37 7.38 2dmdA18 LEU 80 HA 0.09 0.01 0.33 -0.75 4.35 4.04 2dmdA18 LEU 80 HB2 -0.01 0.00 -0.04 -0.04 1.64 1.55 2dmdA18 LEU 80 HB3 -0.21 0.17 0.06 -0.04 1.64 1.62 2dmdA18 LEU 80 HG -0.00 -0.03 -0.25 -0.04 1.64 1.32 2dmdA18 LEU 80 HD13 0.04 -0.01 -0.26 -0.04 0.93 0.66 2dmdA18 LEU 80 HD23 -0.24 0.01 -0.13 -0.04 0.89 0.49 2dmdA18 THR 81 H -0.07 0.52 -0.04 -0.55 8.28 8.14 2dmdA18 THR 81 HA -0.03 0.01 0.35 -0.75 4.39 3.97 2dmdA18 THR 81 HB -0.03 0.03 0.19 -0.04 4.32 4.47 2dmdA18 THR 81 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.10 2dmdA18 VAL 82 H -0.00 0.53 -0.18 -0.55 8.24 8.05 2dmdA18 VAL 82 HA -0.02 0.05 0.47 -0.75 4.13 3.87 2dmdA18 VAL 82 HB -0.01 0.07 0.04 -0.04 2.12 2.19 2dmdA18 VAL 82 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 2dmdA18 VAL 82 HG23 -0.01 -0.03 -0.05 -0.04 0.95 0.82 2dmdA18 HIS 83 H 0.07 0.51 -0.11 -0.55 8.41 8.34 2dmdA18 HIS 83 HA -0.19 -0.03 0.33 -0.75 4.63 3.99 2dmdA18 HIS 83 HB2 -0.29 -0.05 0.06 -0.04 3.26 2.94 2dmdA18 HIS 83 HB3 -0.08 0.09 0.22 -0.04 3.20 3.38 2dmdA18 HIS 83 HD2 0.04 0.06 -0.28 -0.04 6.97 6.74 2dmdA18 HIS 83 HE1 -0.25 -0.04 -0.06 -0.04 7.75 7.36 2dmdA18 LEU 84 H 0.12 0.54 -0.36 -0.55 8.37 8.13 2dmdA18 LEU 84 HA 0.17 -0.06 0.35 -0.75 4.35 4.06 2dmdA18 LEU 84 HB2 0.05 0.23 0.14 -0.04 1.64 2.02 2dmdA18 LEU 84 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.66 2dmdA18 LEU 84 HG 0.19 0.13 0.01 -0.04 1.64 1.94 2dmdA18 LEU 84 HD13 0.04 -0.01 -0.00 -0.04 0.93 0.92 2dmdA18 LEU 84 HD23 0.22 -0.03 0.02 -0.04 0.89 1.06 2dmdA18 ARG 85 H -0.04 0.28 -0.16 -0.55 8.46 7.99 2dmdA18 ARG 85 HA -0.03 0.01 0.27 -0.75 4.34 3.84 2dmdA18 ARG 85 HB2 -0.07 0.27 0.16 -0.04 1.90 2.21 2dmdA18 ARG 85 HB3 -0.06 -0.05 -0.05 -0.04 1.80 1.60 2dmdA18 ARG 85 HG2 -0.02 -0.02 0.05 -0.04 1.67 1.64 2dmdA18 ARG 85 HG3 -0.02 0.07 0.11 -0.04 1.67 1.79 2dmdA18 ARG 85 HD2 -0.02 -0.04 0.00 -0.04 3.22 3.12 2dmdA18 ARG 85 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 2dmdA18 SER 86 H -0.24 0.31 -0.48 -0.55 8.46 7.51 2dmdA18 SER 86 HA -0.18 -0.07 0.30 -0.75 4.49 3.79 2dmdA18 SER 86 HB2 -0.38 0.00 0.14 -0.04 3.95 3.67 2dmdA18 SER 86 HB3 -0.74 0.04 0.07 -0.04 3.93 3.25 2dmdA18 HIS 87 H -0.40 0.59 -0.28 -0.55 8.41 7.77 2dmdA18 HIS 87 HA -0.07 -0.08 0.44 -0.75 4.63 4.17 2dmdA18 HIS 87 HB2 -0.05 0.11 0.20 -0.04 3.26 3.48 2dmdA18 HIS 87 HB3 -0.04 -0.10 0.02 -0.04 3.20 3.04 2dmdA18 HIS 87 HD2 -0.06 -0.02 0.11 -0.04 6.97 6.96 2dmdA18 HIS 87 HE1 -0.05 -0.03 -0.04 -0.04 7.75 7.59 2dmdA18 THR 88 H -0.01 0.27 0.39 -0.55 8.28 8.38 2dmdA18 THR 88 HA 0.00 0.16 0.71 -0.75 4.39 4.51 2dmdA18 THR 88 HB -0.01 -0.07 0.04 -0.04 4.32 4.24 2dmdA18 THR 88 HG23 -0.03 0.04 -0.02 -0.04 1.22 1.16 2dmdA18 GLY 89 H 0.01 0.14 0.11 -0.55 8.43 8.14 2dmdA18 GLY 89 HA2 0.01 0.09 0.62 -0.51 4.01 4.22 2dmdA18 GLY 89 HA3 0.00 0.04 0.26 -0.51 4.01 3.80 2dmdA18 ASP 90 H 0.01 0.11 0.06 -0.55 8.40 8.03 2dmdA18 ASP 90 HA 0.01 -0.03 0.33 -0.75 4.63 4.18 2dmdA18 ASP 90 HB2 0.00 0.01 0.01 -0.04 2.71 2.70 2dmdA18 ASP 90 HB3 0.00 0.11 -0.07 -0.04 2.70 2.69 2dmdA18 SER 91 H 0.01 0.06 0.16 -0.55 8.46 8.15 2dmdA18 SER 91 HA 0.01 0.07 0.62 -0.75 4.49 4.44 2dmdA18 SER 91 HB2 0.02 -0.00 0.17 -0.04 3.95 4.10 2dmdA18 SER 91 HB3 0.01 -0.01 0.23 -0.04 3.93 4.13 2dmdA18 GLY 92 H 0.00 0.19 0.17 -0.55 8.43 8.24 2dmdA18 GLY 92 HA2 0.00 0.01 0.38 -0.51 4.01 3.89 2dmdA18 GLY 92 HA3 0.00 0.17 0.79 -0.51 4.01 4.47 2dmdA18 PRO 93 HA 0.00 0.11 0.36 -0.51 4.44 4.40 2dmdA18 PRO 93 HB2 0.00 0.03 0.05 -0.04 2.28 2.32 2dmdA18 PRO 93 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2dmdA18 PRO 93 HG2 0.00 0.04 0.00 -0.04 2.03 2.04 2dmdA18 PRO 93 HG3 0.00 0.04 0.06 -0.04 2.03 2.09 2dmdA18 PRO 93 HD2 0.00 0.11 0.21 -0.04 3.68 3.96 2dmdA18 PRO 93 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 2dmdA18 SER 94 H 0.00 0.05 -0.69 -0.55 8.46 7.27 2dmdA18 SER 94 HA 0.00 0.12 0.70 -0.75 4.49 4.56 2dmdA18 SER 94 HB2 0.00 0.00 0.08 -0.04 3.95 4.00 2dmdA18 SER 94 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 2dmdA18 SER 95 H 0.00 0.24 0.10 -0.55 8.46 8.25 2dmdA18 SER 95 HA -0.00 0.15 0.77 -0.75 4.49 4.66 2dmdA18 SER 95 HB2 -0.00 0.01 0.09 -0.04 3.95 4.01 2dmdA18 SER 95 HB3 -0.00 -0.00 -0.05 -0.04 3.93 3.83 2dmdA18 GLY 96 H -0.00 0.19 0.05 -0.55 8.43 8.12 2dmdA18 GLY 96 HA2 0.00 0.16 0.36 -0.51 4.01 4.02 2dmdA18 GLY 96 HA3 0.00 0.06 0.18 -0.51 4.01 3.73