============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 12 0.900 11.777 6.801 -13.373 -99.200 -91.000 HIS 25 0.900 4.278 -2.829 17.518 -99.200 -91.000 HIS 35 0.900 5.790 10.538 1.095 -99.200 -91.000 HIS 47 0.900 -9.057 7.011 1.193 -99.200 -91.000 HIS 65 0.900 6.011 -1.179 7.962 -99.200 -91.000 PHE 81 1.000 -0.674 -0.677 -1.947 -99.200 -91.000 TYR 85 0.840 -11.833 7.350 3.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dc2A3 PRO 9 HA 0.03 -0.06 0.22 -0.51 4.44 4.12 2dc2A3 PRO 9 HB2 0.07 -0.02 0.10 -0.04 2.28 2.39 2dc2A3 PRO 9 HB3 0.03 -0.01 0.05 -0.04 2.02 2.06 2dc2A3 PRO 9 HG2 0.05 0.01 0.09 -0.04 2.03 2.14 2dc2A3 PRO 9 HG3 0.02 -0.00 0.05 -0.04 2.03 2.06 2dc2A3 PRO 9 HD2 0.03 0.01 0.03 -0.04 3.68 3.71 2dc2A3 PRO 9 HD3 0.02 -0.01 0.05 -0.04 3.65 3.66 2dc2A3 ILE 10 H 0.04 0.05 0.10 -0.55 8.25 7.89 2dc2A3 ILE 10 HA 0.05 0.12 0.66 -0.75 4.18 4.26 2dc2A3 ILE 10 HB 0.03 -0.02 0.05 -0.04 1.89 1.91 2dc2A3 ILE 10 HG12 0.03 0.05 -0.07 -0.04 1.49 1.47 2dc2A3 ILE 10 HG13 0.03 -0.13 0.02 -0.04 1.21 1.08 2dc2A3 ILE 10 HG23 0.03 0.03 -0.11 -0.04 0.93 0.84 2dc2A3 ILE 10 HD13 0.02 0.01 -0.04 -0.04 0.88 0.82 2dc2A3 ARG 11 H 0.05 0.64 0.43 -0.55 8.46 9.03 2dc2A3 ARG 11 HA 0.04 0.15 0.97 -0.75 4.34 4.74 2dc2A3 ARG 11 HB2 0.07 -0.01 0.04 -0.04 1.90 1.97 2dc2A3 ARG 11 HB3 0.02 -0.04 -0.03 -0.04 1.80 1.71 2dc2A3 ARG 11 HG2 0.04 0.02 -0.06 -0.04 1.67 1.62 2dc2A3 ARG 11 HG3 0.05 -0.01 0.08 -0.04 1.67 1.75 2dc2A3 ARG 11 HD2 0.09 0.01 -0.07 -0.04 3.22 3.20 2dc2A3 ARG 11 HD3 0.14 -0.02 -0.04 -0.04 3.22 3.27 2dc2A3 LYS 12 H 0.03 0.21 0.15 -0.55 8.42 8.25 2dc2A3 LYS 12 HA 0.03 0.20 1.08 -0.75 4.32 4.88 2dc2A3 LYS 12 HB2 0.02 -0.01 0.10 -0.04 1.87 1.93 2dc2A3 LYS 12 HB3 0.02 0.01 -0.01 -0.04 1.79 1.77 2dc2A3 LYS 12 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.35 2dc2A3 LYS 12 HG3 0.02 0.05 0.00 -0.04 1.46 1.49 2dc2A3 LYS 12 HD2 0.02 0.01 -0.27 -0.04 1.69 1.41 2dc2A3 LYS 12 HD3 0.02 0.02 -0.14 -0.04 1.68 1.53 2dc2A3 LYS 12 HE2 0.00 -0.02 -0.09 -0.04 2.99 2.84 2dc2A3 LYS 12 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.83 2dc2A3 VAL 13 H 0.05 0.59 0.32 -0.55 8.24 8.65 2dc2A3 VAL 13 HA 0.01 0.16 0.92 -0.75 4.13 4.47 2dc2A3 VAL 13 HB -0.01 -0.03 -0.04 -0.04 2.12 2.00 2dc2A3 VAL 13 HG13 -0.02 0.03 -0.06 -0.04 0.97 0.88 2dc2A3 VAL 13 HG23 -0.01 0.04 -0.33 -0.04 0.95 0.60 2dc2A3 LEU 14 H 0.01 0.19 0.17 -0.55 8.37 8.20 2dc2A3 LEU 14 HA 0.05 0.10 0.97 -0.75 4.35 4.72 2dc2A3 LEU 14 HB2 0.01 -0.02 0.08 -0.04 1.64 1.68 2dc2A3 LEU 14 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 2dc2A3 LEU 14 HG 0.02 -0.06 -0.09 -0.04 1.64 1.47 2dc2A3 LEU 14 HD13 0.01 -0.00 -0.08 -0.04 0.93 0.82 2dc2A3 LEU 14 HD23 0.02 0.00 -0.25 -0.04 0.89 0.62 2dc2A3 LEU 15 H 0.06 0.87 0.39 -0.55 8.37 9.15 2dc2A3 LEU 15 HA -0.01 0.14 0.93 -0.75 4.35 4.66 2dc2A3 LEU 15 HB2 0.04 -0.03 -0.00 -0.04 1.64 1.61 2dc2A3 LEU 15 HB3 0.03 0.03 0.01 -0.04 1.64 1.67 2dc2A3 LEU 15 HG -0.05 -0.01 -0.09 -0.04 1.64 1.45 2dc2A3 LEU 15 HD13 -0.14 -0.02 -0.20 -0.04 0.93 0.53 2dc2A3 LEU 15 HD23 -0.10 0.00 -0.07 -0.04 0.89 0.69 2dc2A3 LEU 16 H -0.01 0.20 0.11 -0.55 8.37 8.13 2dc2A3 LEU 16 HA -0.00 0.34 1.05 -0.75 4.35 4.98 2dc2A3 LEU 16 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.70 2dc2A3 LEU 16 HB3 -0.01 0.01 -0.07 -0.04 1.64 1.53 2dc2A3 LEU 16 HG 0.00 -0.00 -0.10 -0.04 1.64 1.50 2dc2A3 LEU 16 HD13 0.00 -0.04 -0.27 -0.04 0.93 0.58 2dc2A3 LEU 16 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.77 2dc2A3 LYS 17 H -0.02 0.69 0.23 -0.55 8.42 8.77 2dc2A3 LYS 17 HA -0.06 0.06 0.95 -0.75 4.32 4.51 2dc2A3 LYS 17 HB2 -0.07 -0.01 -0.04 -0.04 1.87 1.71 2dc2A3 LYS 17 HB3 -0.04 -0.03 -0.12 -0.04 1.79 1.56 2dc2A3 LYS 17 HG2 -0.01 0.00 -0.06 -0.04 1.46 1.35 2dc2A3 LYS 17 HG3 -0.03 0.05 -0.17 -0.04 1.46 1.26 2dc2A3 LYS 17 HD2 -0.02 0.18 -0.18 -0.04 1.69 1.63 2dc2A3 LYS 17 HD3 0.01 -0.03 -0.17 -0.04 1.68 1.45 2dc2A3 LYS 17 HE2 -0.04 0.17 -0.37 -0.04 2.99 2.71 2dc2A3 LYS 17 HE3 -0.01 -0.27 -0.40 -0.04 2.99 2.28 2dc2A3 GLU 18 H -0.16 0.07 0.16 -0.55 8.60 8.12 2dc2A3 GLU 18 HA -0.07 0.12 0.56 -0.75 4.29 4.15 2dc2A3 GLU 18 HB2 -0.49 0.02 0.18 -0.04 2.09 1.75 2dc2A3 GLU 18 HB3 -0.36 -0.15 0.13 -0.04 1.99 1.57 2dc2A3 GLU 18 HG2 -0.01 0.05 0.04 -0.04 2.34 2.38 2dc2A3 GLU 18 HG3 0.03 0.05 0.05 -0.04 2.34 2.42 2dc2A3 ASP 19 H -0.03 0.11 0.21 -0.55 8.40 8.14 2dc2A3 ASP 19 HA -0.03 0.18 0.42 -0.75 4.63 4.44 2dc2A3 ASP 19 HB2 0.05 -0.08 0.15 -0.04 2.71 2.79 2dc2A3 ASP 19 HB3 0.02 0.07 0.06 -0.04 2.70 2.81 2dc2A3 HIS 20 H -0.05 -0.08 -0.18 -0.55 8.41 7.54 2dc2A3 HIS 20 HA 0.00 0.15 0.55 -0.75 4.63 4.57 2dc2A3 HIS 20 HB2 -0.00 0.03 0.04 -0.04 3.26 3.29 2dc2A3 HIS 20 HB3 -0.00 -0.02 0.06 -0.04 3.20 3.20 2dc2A3 HIS 20 HD2 -0.00 0.03 -0.24 -0.04 6.97 6.71 2dc2A3 HIS 20 HE1 0.00 0.01 0.03 -0.04 7.75 7.75 2dc2A3 GLU 21 H -0.62 -0.15 -0.33 -0.55 8.60 6.96 2dc2A3 GLU 21 HA -0.08 0.03 0.44 -0.75 4.29 3.92 2dc2A3 GLU 21 HB2 -0.25 -0.01 0.15 -0.04 2.09 1.94 2dc2A3 GLU 21 HB3 -0.11 0.07 0.14 -0.04 1.99 2.05 2dc2A3 GLU 21 HG2 -0.15 0.05 0.04 -0.04 2.34 2.24 2dc2A3 GLU 21 HG3 -0.52 -0.12 0.10 -0.04 2.34 1.77 2dc2A3 GLY 22 H -0.03 0.02 0.09 -0.55 8.43 7.95 2dc2A3 GLY 22 HA2 -0.02 0.35 0.82 -0.51 4.01 4.65 2dc2A3 GLY 22 HA3 -0.00 -0.07 0.32 -0.51 4.01 3.75 2dc2A3 LEU 23 H 0.01 0.12 0.11 -0.55 8.37 8.07 2dc2A3 LEU 23 HA -0.00 0.17 0.40 -0.75 4.35 4.17 2dc2A3 LEU 23 HB2 0.03 0.04 0.18 -0.04 1.64 1.85 2dc2A3 LEU 23 HB3 0.03 -0.11 0.17 -0.04 1.64 1.69 2dc2A3 LEU 23 HG 0.04 0.08 0.00 -0.04 1.64 1.72 2dc2A3 LEU 23 HD13 0.06 0.01 -0.00 -0.04 0.93 0.95 2dc2A3 LEU 23 HD23 -0.10 -0.02 -0.14 -0.04 0.89 0.60 2dc2A3 GLY 24 H 0.07 0.12 0.02 -0.55 8.43 8.09 2dc2A3 GLY 24 HA2 0.07 0.07 0.25 -0.51 4.01 3.89 2dc2A3 GLY 24 HA3 -0.01 0.10 0.83 -0.51 4.01 4.42 2dc2A3 ILE 25 H 0.00 0.15 -0.09 -0.55 8.25 7.77 2dc2A3 ILE 25 HA -0.46 -0.08 0.79 -0.75 4.18 3.68 2dc2A3 ILE 25 HB -0.19 0.24 0.14 -0.04 1.89 2.04 2dc2A3 ILE 25 HG12 -0.21 0.02 -0.21 -0.04 1.49 1.05 2dc2A3 ILE 25 HG13 -0.13 -0.07 -0.16 -0.04 1.21 0.82 2dc2A3 ILE 25 HG23 -0.16 0.03 -0.10 -0.04 0.93 0.66 2dc2A3 ILE 25 HD13 -0.23 0.01 -0.20 -0.04 0.88 0.41 2dc2A3 SER 26 H -0.33 0.51 0.15 -0.55 8.46 8.24 2dc2A3 SER 26 HA 0.06 0.17 0.93 -0.75 4.49 4.90 2dc2A3 SER 26 HB2 0.12 0.02 -0.04 -0.04 3.95 4.00 2dc2A3 SER 26 HB3 -0.06 -0.10 0.10 -0.04 3.93 3.83 2dc2A3 ILE 27 H 0.08 0.21 0.20 -0.55 8.25 8.18 2dc2A3 ILE 27 HA 0.02 0.18 1.04 -0.75 4.18 4.66 2dc2A3 ILE 27 HB 0.12 0.01 -0.13 -0.04 1.89 1.84 2dc2A3 ILE 27 HG12 0.12 0.01 -0.00 -0.04 1.49 1.58 2dc2A3 ILE 27 HG13 0.30 -0.01 -0.03 -0.04 1.21 1.43 2dc2A3 ILE 27 HG23 0.06 0.01 -0.29 -0.04 0.93 0.66 2dc2A3 ILE 27 HD13 0.18 0.00 -0.13 -0.04 0.88 0.90 2dc2A3 THR 28 H 0.01 0.74 0.36 -0.55 8.28 8.85 2dc2A3 THR 28 HA -0.13 0.13 0.84 -0.75 4.39 4.47 2dc2A3 THR 28 HB -0.03 0.04 -0.11 -0.04 4.32 4.18 2dc2A3 THR 28 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.18 2dc2A3 GLY 29 H -0.19 0.25 0.22 -0.55 8.43 8.16 2dc2A3 GLY 29 HA2 -0.03 0.11 0.27 -0.51 4.01 3.85 2dc2A3 GLY 29 HA3 -0.02 0.15 0.64 -0.51 4.01 4.27 2dc2A3 GLY 30 H 0.04 0.60 0.02 -0.55 8.43 8.54 2dc2A3 GLY 30 HA2 0.07 -0.13 0.52 -0.51 4.01 3.97 2dc2A3 GLY 30 HA3 0.16 0.09 0.48 -0.51 4.01 4.23 2dc2A3 LYS 31 H 0.05 0.08 0.21 -0.55 8.42 8.21 2dc2A3 LYS 31 HA 0.03 0.11 0.35 -0.75 4.32 4.06 2dc2A3 LYS 31 HB2 0.03 0.08 0.23 -0.04 1.87 2.17 2dc2A3 LYS 31 HB3 0.01 -0.12 0.09 -0.04 1.79 1.74 2dc2A3 LYS 31 HG2 0.01 0.20 -0.01 -0.04 1.46 1.62 2dc2A3 LYS 31 HG3 0.01 -0.05 -0.07 -0.04 1.46 1.30 2dc2A3 LYS 31 HD2 0.02 -0.15 0.02 -0.04 1.69 1.54 2dc2A3 LYS 31 HD3 0.02 -0.01 0.19 -0.04 1.68 1.83 2dc2A3 LYS 31 HE2 0.01 0.14 0.10 -0.04 2.99 3.20 2dc2A3 LYS 31 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 2dc2A3 GLU 32 H -0.02 -0.06 -0.12 -0.55 8.60 7.85 2dc2A3 GLU 32 HA -0.04 0.16 0.40 -0.75 4.29 4.06 2dc2A3 GLU 32 HB2 -0.14 -0.13 0.09 -0.04 2.09 1.87 2dc2A3 GLU 32 HB3 -0.16 0.10 -0.03 -0.04 1.99 1.85 2dc2A3 GLU 32 HG2 -0.04 0.08 0.02 -0.04 2.34 2.36 2dc2A3 GLU 32 HG3 -0.04 -0.11 0.04 -0.04 2.34 2.18 2dc2A3 HIS 33 H -0.02 0.01 -0.41 -0.55 8.41 7.44 2dc2A3 HIS 33 HA 0.00 0.09 0.47 -0.75 4.63 4.44 2dc2A3 HIS 33 HB2 -0.01 0.11 0.12 -0.04 3.26 3.44 2dc2A3 HIS 33 HB3 -0.00 0.03 -0.01 -0.04 3.20 3.17 2dc2A3 HIS 33 HD2 -0.02 -0.03 -0.03 -0.04 6.97 6.84 2dc2A3 HIS 33 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 2dc2A3 GLY 34 H 0.07 0.15 -0.25 -0.55 8.43 7.86 2dc2A3 GLY 34 HA2 0.03 0.06 0.25 -0.51 4.01 3.85 2dc2A3 GLY 34 HA3 0.04 0.18 0.88 -0.51 4.01 4.61 2dc2A3 VAL 35 H 0.06 0.25 0.10 -0.55 8.24 8.10 2dc2A3 VAL 35 HA 0.03 0.19 0.70 -0.75 4.13 4.30 2dc2A3 VAL 35 HB 0.02 0.10 -0.21 -0.04 2.12 1.99 2dc2A3 VAL 35 HG13 0.03 -0.05 -0.07 -0.04 0.97 0.83 2dc2A3 VAL 35 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 2dc2A3 PRO 36 HA 0.03 -0.01 0.36 -0.51 4.44 4.31 2dc2A3 PRO 36 HB2 0.03 0.04 -0.06 -0.04 2.28 2.25 2dc2A3 PRO 36 HB3 0.03 0.07 0.10 -0.04 2.02 2.19 2dc2A3 PRO 36 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 2dc2A3 PRO 36 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 2dc2A3 PRO 36 HD2 0.02 0.12 0.16 -0.04 3.68 3.94 2dc2A3 PRO 36 HD3 0.02 0.19 0.15 -0.04 3.65 3.97 2dc2A3 ILE 37 H 0.05 0.10 0.12 -0.55 8.25 7.97 2dc2A3 ILE 37 HA 0.03 0.24 0.69 -0.75 4.18 4.39 2dc2A3 ILE 37 HB 0.11 -0.01 0.01 -0.04 1.89 1.96 2dc2A3 ILE 37 HG12 0.24 0.01 -0.21 -0.04 1.49 1.49 2dc2A3 ILE 37 HG13 0.06 -0.09 -0.22 -0.04 1.21 0.91 2dc2A3 ILE 37 HG23 0.11 0.02 -0.29 -0.04 0.93 0.73 2dc2A3 ILE 37 HD13 0.10 -0.02 -0.05 -0.04 0.88 0.87 2dc2A3 LEU 38 H 0.02 0.72 0.42 -0.55 8.37 8.98 2dc2A3 LEU 38 HA 0.04 0.14 1.11 -0.75 4.35 4.89 2dc2A3 LEU 38 HB2 0.03 0.02 -0.20 -0.04 1.64 1.45 2dc2A3 LEU 38 HB3 0.03 -0.05 -0.17 -0.04 1.64 1.41 2dc2A3 LEU 38 HG 0.01 -0.04 -0.00 -0.04 1.64 1.57 2dc2A3 LEU 38 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.76 2dc2A3 LEU 38 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2dc2A3 ILE 39 H -0.01 0.76 0.38 -0.55 8.25 8.84 2dc2A3 ILE 39 HA -0.03 0.12 0.79 -0.75 4.18 4.30 2dc2A3 ILE 39 HB -0.09 -0.07 0.19 -0.04 1.89 1.88 2dc2A3 ILE 39 HG12 -0.09 -0.01 -0.11 -0.04 1.49 1.23 2dc2A3 ILE 39 HG13 -0.04 0.03 0.05 -0.04 1.21 1.22 2dc2A3 ILE 39 HG23 -0.12 -0.00 -0.16 -0.04 0.93 0.61 2dc2A3 ILE 39 HD13 -0.21 0.00 -0.10 -0.04 0.88 0.53 2dc2A3 SER 40 H -0.03 0.36 0.40 -0.55 8.46 8.64 2dc2A3 SER 40 HA -0.01 0.14 0.92 -0.75 4.49 4.79 2dc2A3 SER 40 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.95 2dc2A3 SER 40 HB3 -0.01 0.01 -0.05 -0.04 3.93 3.84 2dc2A3 GLU 41 H -0.07 0.28 0.27 -0.55 8.60 8.53 2dc2A3 GLU 41 HA -0.07 0.25 0.89 -0.75 4.29 4.61 2dc2A3 GLU 41 HB2 -0.06 -0.06 0.03 -0.04 2.09 1.96 2dc2A3 GLU 41 HB3 -0.15 0.01 -0.07 -0.04 1.99 1.73 2dc2A3 GLU 41 HG2 -0.01 0.03 0.02 -0.04 2.34 2.34 2dc2A3 GLU 41 HG3 -0.02 0.14 -0.14 -0.04 2.34 2.29 2dc2A3 ILE 42 H -0.11 0.26 0.09 -0.55 8.25 7.93 2dc2A3 ILE 42 HA -0.26 0.06 0.97 -0.75 4.18 4.21 2dc2A3 ILE 42 HB -0.07 -0.01 0.06 -0.04 1.89 1.84 2dc2A3 ILE 42 HG12 -0.13 0.05 -0.36 -0.04 1.49 1.02 2dc2A3 ILE 42 HG13 -0.09 -0.15 -0.55 -0.04 1.21 0.39 2dc2A3 ILE 42 HG23 -0.08 0.05 -0.17 -0.04 0.93 0.69 2dc2A3 ILE 42 HD13 -0.05 0.00 -0.23 -0.04 0.88 0.56 2dc2A3 HIS 43 H -0.36 0.25 0.29 -0.55 8.41 8.05 2dc2A3 HIS 43 HA -0.01 0.10 0.62 -0.75 4.63 4.59 2dc2A3 HIS 43 HB2 -0.02 0.03 -0.00 -0.04 3.26 3.23 2dc2A3 HIS 43 HB3 -0.01 0.07 -0.01 -0.04 3.20 3.21 2dc2A3 HIS 43 HD2 -0.02 -0.13 -0.46 -0.04 6.97 6.32 2dc2A3 HIS 43 HE1 -0.00 0.02 -0.12 -0.04 7.75 7.60 2dc2A3 PRO 44 HA 0.02 0.01 0.48 -0.51 4.44 4.44 2dc2A3 PRO 44 HB2 0.02 0.03 0.02 -0.04 2.28 2.30 2dc2A3 PRO 44 HB3 0.02 0.05 0.12 -0.04 2.02 2.16 2dc2A3 PRO 44 HG2 0.03 0.03 0.05 -0.04 2.03 2.10 2dc2A3 PRO 44 HG3 0.03 0.05 0.09 -0.04 2.03 2.16 2dc2A3 PRO 44 HD2 0.09 0.05 0.23 -0.04 3.68 4.02 2dc2A3 PRO 44 HD3 0.06 0.25 0.30 -0.04 3.65 4.22 2dc2A3 GLY 45 H 0.01 0.11 0.19 -0.55 8.43 8.19 2dc2A3 GLY 45 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 2dc2A3 GLY 45 HA3 0.02 0.12 0.51 -0.51 4.01 4.15 2dc2A3 GLN 46 H 0.01 0.04 0.05 -0.55 8.47 8.02 2dc2A3 GLN 46 HA 0.00 0.23 0.75 -0.75 4.36 4.60 2dc2A3 GLN 46 HB2 0.03 0.21 -0.16 -0.04 2.15 2.19 2dc2A3 GLN 46 HB3 -0.00 -0.13 0.08 -0.04 2.02 1.92 2dc2A3 GLN 46 HG2 0.01 -0.01 -0.18 -0.04 2.40 2.17 2dc2A3 GLN 46 HG3 0.01 0.10 0.09 -0.04 2.39 2.54 2dc2A3 GLN 46 HE21 0.03 -0.03 -0.74 -0.04 6.97 6.19 2dc2A3 GLN 46 HE22 0.03 -0.03 -0.16 -0.04 7.69 7.49 2dc2A3 PRO 47 HA -0.02 0.08 0.40 -0.51 4.44 4.39 2dc2A3 PRO 47 HB2 -0.04 0.06 -0.02 -0.04 2.28 2.24 2dc2A3 PRO 47 HB3 -0.03 0.11 0.09 -0.04 2.02 2.15 2dc2A3 PRO 47 HG2 -0.04 0.19 0.02 -0.04 2.03 2.16 2dc2A3 PRO 47 HG3 -0.03 0.06 0.16 -0.04 2.03 2.18 2dc2A3 PRO 47 HD2 -0.02 0.21 0.12 -0.04 3.68 3.94 2dc2A3 PRO 47 HD3 -0.02 0.10 0.22 -0.04 3.65 3.91 2dc2A3 ALA 48 H -0.05 0.18 -0.31 -0.55 8.40 7.68 2dc2A3 ALA 48 HA -0.10 0.04 0.35 -0.75 4.34 3.88 2dc2A3 ALA 48 HB3 -0.10 0.06 -0.05 -0.04 1.41 1.28 2dc2A3 ASP 49 H -0.03 0.22 -0.15 -0.55 8.40 7.89 2dc2A3 ASP 49 HA -0.03 0.11 0.46 -0.75 4.63 4.42 2dc2A3 ASP 49 HB2 -0.01 0.01 0.12 -0.04 2.71 2.79 2dc2A3 ASP 49 HB3 -0.01 0.02 0.15 -0.04 2.70 2.82 2dc2A3 ARG 50 H -0.02 0.31 -0.10 -0.55 8.46 8.09 2dc2A3 ARG 50 HA -0.01 0.05 0.40 -0.75 4.34 4.03 2dc2A3 ARG 50 HB2 -0.01 0.05 0.12 -0.04 1.90 2.01 2dc2A3 ARG 50 HB3 -0.01 0.01 0.05 -0.04 1.80 1.81 2dc2A3 ARG 50 HG2 -0.00 -0.00 -0.00 -0.04 1.67 1.62 2dc2A3 ARG 50 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.62 2dc2A3 ARG 50 HD2 0.00 -0.03 -0.14 -0.04 3.22 3.01 2dc2A3 ARG 50 HD3 -0.01 0.02 -0.05 -0.04 3.22 3.14 2dc2A3 CYS 51 H -0.03 0.38 -0.36 -0.55 8.50 7.94 2dc2A3 CYS 51 HA -0.02 0.08 0.49 -0.75 4.58 4.38 2dc2A3 CYS 51 HB2 -0.05 0.21 0.18 -0.04 2.97 3.26 2dc2A3 CYS 51 HB3 -0.05 -0.29 0.00 -0.04 2.97 2.59 2dc2A3 GLY 52 H -0.02 0.29 -0.35 -0.55 8.43 7.80 2dc2A3 GLY 52 HA2 -0.01 0.04 0.26 -0.51 4.01 3.79 2dc2A3 GLY 52 HA3 -0.00 0.07 0.32 -0.51 4.01 3.89 2dc2A3 GLY 53 H -0.04 -0.07 -0.52 -0.55 8.43 7.26 2dc2A3 GLY 53 HA2 0.00 0.22 0.82 -0.51 4.01 4.55 2dc2A3 GLY 53 HA3 -0.04 0.02 0.13 -0.51 4.01 3.61 2dc2A3 LEU 54 H -0.10 0.03 -0.02 -0.55 8.37 7.74 2dc2A3 LEU 54 HA -0.29 0.05 0.37 -0.75 4.35 3.72 2dc2A3 LEU 54 HB2 -0.15 0.02 0.13 -0.04 1.64 1.60 2dc2A3 LEU 54 HB3 -0.16 -0.01 0.04 -0.04 1.64 1.46 2dc2A3 LEU 54 HG -0.28 0.04 -0.11 -0.04 1.64 1.25 2dc2A3 LEU 54 HD13 -0.30 -0.00 -0.14 -0.04 0.93 0.45 2dc2A3 LEU 54 HD23 -0.28 -0.02 -0.11 -0.04 0.89 0.44 2dc2A3 HIS 55 H -0.67 0.25 0.19 -0.55 8.41 7.63 2dc2A3 HIS 55 HA -0.09 0.12 0.63 -0.75 4.63 4.53 2dc2A3 HIS 55 HB2 -0.13 0.01 -0.02 -0.04 3.26 3.09 2dc2A3 HIS 55 HB3 -0.12 0.04 -0.11 -0.04 3.20 2.97 2dc2A3 HIS 55 HD2 -0.23 0.07 -0.01 -0.04 6.97 6.76 2dc2A3 HIS 55 HE1 -0.82 -0.02 -0.18 -0.04 7.75 6.69 2dc2A3 VAL 56 H 0.06 0.10 0.04 -0.55 8.24 7.89 2dc2A3 VAL 56 HA -0.01 -0.00 0.23 -0.75 4.13 3.59 2dc2A3 VAL 56 HB 0.05 0.00 0.05 -0.04 2.12 2.18 2dc2A3 VAL 56 HG13 0.01 0.05 -0.01 -0.04 0.97 0.98 2dc2A3 VAL 56 HG23 0.00 -0.01 -0.02 -0.04 0.95 0.88 2dc2A3 GLY 57 H 0.01 0.45 0.27 -0.55 8.43 8.62 2dc2A3 GLY 57 HA2 0.05 0.02 0.39 -0.51 4.01 3.96 2dc2A3 GLY 57 HA3 0.12 0.15 0.70 -0.51 4.01 4.47 2dc2A3 ASP 58 H -0.02 0.19 0.25 -0.55 8.40 8.27 2dc2A3 ASP 58 HA 0.02 0.29 0.93 -0.75 4.63 5.12 2dc2A3 ASP 58 HB2 -0.24 0.18 0.05 -0.04 2.71 2.67 2dc2A3 ASP 58 HB3 -0.13 -0.11 -0.07 -0.04 2.70 2.35 2dc2A3 ALA 59 H 0.05 0.92 0.34 -0.55 8.40 9.16 2dc2A3 ALA 59 HA 0.04 0.09 0.79 -0.75 4.34 4.51 2dc2A3 ALA 59 HB3 0.05 0.05 0.02 -0.04 1.41 1.48 2dc2A3 ILE 60 H 0.06 0.56 0.40 -0.55 8.25 8.72 2dc2A3 ILE 60 HA 0.09 0.09 0.62 -0.75 4.18 4.23 2dc2A3 ILE 60 HB 0.06 -0.01 0.07 -0.04 1.89 1.97 2dc2A3 ILE 60 HG12 0.32 -0.02 -0.09 -0.04 1.49 1.67 2dc2A3 ILE 60 HG13 0.11 0.05 0.08 -0.04 1.21 1.41 2dc2A3 ILE 60 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.75 2dc2A3 ILE 60 HD13 0.16 -0.04 -0.18 -0.04 0.88 0.78 2dc2A3 LEU 61 H -0.00 0.48 0.38 -0.55 8.37 8.68 2dc2A3 LEU 61 HA 0.00 0.13 0.93 -0.75 4.35 4.66 2dc2A3 LEU 61 HB2 0.00 0.05 0.05 -0.04 1.64 1.70 2dc2A3 LEU 61 HB3 -0.00 -0.04 -0.02 -0.04 1.64 1.54 2dc2A3 LEU 61 HG 0.02 0.09 -0.38 -0.04 1.64 1.34 2dc2A3 LEU 61 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 2dc2A3 LEU 61 HD23 0.01 0.03 0.00 -0.04 0.89 0.90 2dc2A3 ALA 62 H -0.06 0.37 0.34 -0.55 8.40 8.51 2dc2A3 ALA 62 HA -0.09 0.18 0.91 -0.75 4.34 4.59 2dc2A3 ALA 62 HB3 -0.05 -0.00 -0.17 -0.04 1.41 1.14 2dc2A3 VAL 63 H -0.15 0.89 0.21 -0.55 8.24 8.63 2dc2A3 VAL 63 HA -0.37 0.22 1.08 -0.75 4.13 4.31 2dc2A3 VAL 63 HB -0.23 0.01 0.07 -0.04 2.12 1.93 2dc2A3 VAL 63 HG13 -0.42 0.02 -0.07 -0.04 0.97 0.46 2dc2A3 VAL 63 HG23 -0.61 -0.01 -0.20 -0.04 0.95 0.10 2dc2A3 ASN 64 H -0.13 0.71 0.28 -0.55 8.53 8.85 2dc2A3 ASN 64 HA -0.04 -0.02 0.40 -0.75 4.76 4.34 2dc2A3 ASN 64 HB2 -0.06 0.01 -0.08 -0.04 2.88 2.70 2dc2A3 ASN 64 HB3 -0.05 0.11 0.22 -0.04 2.79 3.02 2dc2A3 ASN 64 HD21 -0.02 0.03 0.08 -0.04 7.03 7.08 2dc2A3 ASN 64 HD22 -0.03 -0.01 0.22 -0.04 7.74 7.88 2dc2A3 GLY 65 H -0.07 0.05 -0.37 -0.55 8.43 7.50 2dc2A3 GLY 65 HA2 -0.04 -0.02 0.21 -0.51 4.01 3.65 2dc2A3 GLY 65 HA3 -0.03 0.18 0.52 -0.51 4.01 4.16 2dc2A3 VAL 66 H -0.07 0.47 -0.70 -0.55 8.24 7.39 2dc2A3 VAL 66 HA -0.04 0.09 0.62 -0.75 4.13 4.05 2dc2A3 VAL 66 HB -0.07 0.05 0.07 -0.04 2.12 2.13 2dc2A3 VAL 66 HG13 -0.04 -0.02 -0.06 -0.04 0.97 0.81 2dc2A3 VAL 66 HG23 -0.04 0.03 -0.03 -0.04 0.95 0.87 2dc2A3 ASN 67 H -0.03 0.18 0.17 -0.55 8.53 8.29 2dc2A3 ASN 67 HA -0.04 0.14 0.69 -0.75 4.76 4.80 2dc2A3 ASN 67 HB2 -0.02 0.09 0.14 -0.04 2.88 3.04 2dc2A3 ASN 67 HB3 -0.02 -0.05 0.08 -0.04 2.79 2.76 2dc2A3 ASN 67 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 2dc2A3 ASN 67 HD22 -0.01 0.03 0.00 -0.04 7.74 7.73 2dc2A3 LEU 68 H -0.04 0.64 0.33 -0.55 8.37 8.76 2dc2A3 LEU 68 HA -0.03 0.14 0.58 -0.75 4.35 4.29 2dc2A3 LEU 68 HB2 -0.06 0.01 -0.17 -0.04 1.64 1.39 2dc2A3 LEU 68 HB3 -0.01 0.05 -0.17 -0.04 1.64 1.47 2dc2A3 LEU 68 HG -0.00 -0.03 -0.05 -0.04 1.64 1.52 2dc2A3 LEU 68 HD13 -0.08 0.01 -0.14 -0.04 0.93 0.68 2dc2A3 LEU 68 HD23 0.04 -0.01 -0.12 -0.04 0.89 0.76 2dc2A3 ARG 69 H -0.01 0.18 0.09 -0.55 8.46 8.16 2dc2A3 ARG 69 HA 0.01 0.08 0.47 -0.75 4.34 4.14 2dc2A3 ARG 69 HB2 0.00 0.03 0.17 -0.04 1.90 2.06 2dc2A3 ARG 69 HB3 -0.00 0.02 -0.00 -0.04 1.80 1.77 2dc2A3 ARG 69 HG2 0.01 0.03 -0.01 -0.04 1.67 1.66 2dc2A3 ARG 69 HG3 0.01 -0.02 0.10 -0.04 1.67 1.72 2dc2A3 ARG 69 HD2 0.01 0.01 0.05 -0.04 3.22 3.25 2dc2A3 ARG 69 HD3 0.01 -0.01 0.02 -0.04 3.22 3.21 2dc2A3 ASP 70 H -0.01 0.03 -0.49 -0.55 8.40 7.38 2dc2A3 ASP 70 HA -0.00 0.18 0.61 -0.75 4.63 4.66 2dc2A3 ASP 70 HB2 -0.01 -0.07 0.01 -0.04 2.71 2.60 2dc2A3 ASP 70 HB3 -0.01 0.05 -0.00 -0.04 2.70 2.69 2dc2A3 THR 71 H -0.00 0.33 -0.66 -0.55 8.28 7.40 2dc2A3 THR 71 HA -0.01 0.15 0.73 -0.75 4.39 4.51 2dc2A3 THR 71 HB -0.01 0.09 -0.15 -0.04 4.32 4.20 2dc2A3 THR 71 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.16 2dc2A3 LYS 72 H -0.00 0.12 0.14 -0.55 8.42 8.13 2dc2A3 LYS 72 HA 0.03 0.14 0.83 -0.75 4.32 4.57 2dc2A3 LYS 72 HB2 0.00 0.09 0.15 -0.04 1.87 2.07 2dc2A3 LYS 72 HB3 0.02 -0.16 0.09 -0.04 1.79 1.70 2dc2A3 LYS 72 HG2 -0.01 0.08 0.06 -0.04 1.46 1.55 2dc2A3 LYS 72 HG3 0.00 -0.16 0.12 -0.04 1.46 1.39 2dc2A3 LYS 72 HD2 -0.01 0.06 -0.11 -0.04 1.69 1.59 2dc2A3 LYS 72 HD3 -0.00 -0.06 -0.24 -0.04 1.68 1.34 2dc2A3 LYS 72 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2dc2A3 LYS 72 HE3 -0.01 0.09 -0.04 -0.04 2.99 2.98 2dc2A3 HIS 73 H 0.12 0.09 0.22 -0.55 8.41 8.31 2dc2A3 HIS 73 HA 0.02 0.14 0.37 -0.75 4.63 4.40 2dc2A3 HIS 73 HB2 0.03 -0.00 0.06 -0.04 3.26 3.31 2dc2A3 HIS 73 HB3 0.02 -0.03 0.19 -0.04 3.20 3.34 2dc2A3 HIS 73 HD2 0.04 -0.03 -0.13 -0.04 6.97 6.80 2dc2A3 HIS 73 HE1 0.03 0.05 -0.02 -0.04 7.75 7.77 2dc2A3 LYS 74 H 0.08 0.08 -0.03 -0.55 8.42 8.00 2dc2A3 LYS 74 HA -0.10 0.13 0.40 -0.75 4.32 4.00 2dc2A3 LYS 74 HB2 0.04 -0.02 0.14 -0.04 1.87 1.98 2dc2A3 LYS 74 HB3 -0.00 0.04 -0.01 -0.04 1.79 1.77 2dc2A3 LYS 74 HG2 -0.01 0.04 -0.00 -0.04 1.46 1.45 2dc2A3 LYS 74 HG3 0.01 0.02 0.07 -0.04 1.46 1.52 2dc2A3 LYS 74 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 2dc2A3 LYS 74 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 2dc2A3 LYS 74 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 2dc2A3 LYS 74 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 2dc2A3 GLU 75 H -0.02 -0.02 -0.34 -0.55 8.60 7.68 2dc2A3 GLU 75 HA -0.03 0.12 0.44 -0.75 4.29 4.07 2dc2A3 GLU 75 HB2 -0.01 -0.11 0.13 -0.04 2.09 2.06 2dc2A3 GLU 75 HB3 -0.02 0.07 0.03 -0.04 1.99 2.03 2dc2A3 GLU 75 HG2 -0.01 0.04 0.03 -0.04 2.34 2.36 2dc2A3 GLU 75 HG3 -0.02 0.02 0.08 -0.04 2.34 2.38 2dc2A3 ALA 76 H -0.05 0.53 -0.18 -0.55 8.40 8.15 2dc2A3 ALA 76 HA -0.05 0.04 0.38 -0.75 4.34 3.96 2dc2A3 ALA 76 HB3 -0.04 0.01 0.03 -0.04 1.41 1.37 2dc2A3 VAL 77 H -0.14 0.40 -0.31 -0.55 8.24 7.65 2dc2A3 VAL 77 HA -0.07 0.02 0.39 -0.75 4.13 3.72 2dc2A3 VAL 77 HB -0.09 0.14 0.11 -0.04 2.12 2.23 2dc2A3 VAL 77 HG13 -0.04 -0.01 -0.02 -0.04 0.97 0.86 2dc2A3 VAL 77 HG23 -0.33 -0.04 0.04 -0.04 0.95 0.58 2dc2A3 THR 78 H -0.05 0.29 -0.28 -0.55 8.28 7.68 2dc2A3 THR 78 HA -0.02 0.06 0.43 -0.75 4.39 4.10 2dc2A3 THR 78 HB -0.03 0.14 0.16 -0.04 4.32 4.55 2dc2A3 THR 78 HG23 -0.02 -0.00 -0.04 -0.04 1.22 1.12 2dc2A3 ILE 79 H -0.04 0.35 -0.15 -0.55 8.25 7.87 2dc2A3 ILE 79 HA -0.03 0.04 0.39 -0.75 4.18 3.84 2dc2A3 ILE 79 HB -0.05 0.08 0.09 -0.04 1.89 1.97 2dc2A3 ILE 79 HG12 -0.03 -0.02 0.01 -0.04 1.49 1.41 2dc2A3 ILE 79 HG13 -0.03 0.09 0.09 -0.04 1.21 1.32 2dc2A3 ILE 79 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.78 2dc2A3 ILE 79 HD13 -0.04 -0.03 -0.12 -0.04 0.88 0.65 2dc2A3 LEU 80 H -0.03 0.50 -0.23 -0.55 8.37 8.07 2dc2A3 LEU 80 HA -0.01 0.00 0.36 -0.75 4.35 3.95 2dc2A3 LEU 80 HB2 0.01 0.13 0.13 -0.04 1.64 1.87 2dc2A3 LEU 80 HB3 0.07 -0.03 -0.03 -0.04 1.64 1.61 2dc2A3 LEU 80 HG -0.03 0.03 0.01 -0.04 1.64 1.61 2dc2A3 LEU 80 HD13 0.04 -0.02 -0.20 -0.04 0.93 0.70 2dc2A3 LEU 80 HD23 0.12 -0.02 -0.05 -0.04 0.89 0.90 2dc2A3 SER 81 H -0.01 0.34 -0.32 -0.55 8.46 7.93 2dc2A3 SER 81 HA 0.00 0.06 0.39 -0.75 4.49 4.18 2dc2A3 SER 81 HB2 -0.00 -0.06 0.10 -0.04 3.95 3.95 2dc2A3 SER 81 HB3 -0.01 0.13 0.15 -0.04 3.93 4.16 2dc2A3 GLN 82 H -0.01 0.28 -0.37 -0.55 8.47 7.82 2dc2A3 GLN 82 HA -0.01 -0.01 0.37 -0.75 4.36 3.96 2dc2A3 GLN 82 HB2 -0.02 0.17 0.12 -0.04 2.15 2.38 2dc2A3 GLN 82 HB3 -0.01 -0.10 0.06 -0.04 2.02 1.94 2dc2A3 GLN 82 HG2 -0.01 -0.04 0.01 -0.04 2.40 2.32 2dc2A3 GLN 82 HG3 -0.02 0.09 0.06 -0.04 2.39 2.48 2dc2A3 GLN 82 HE21 -0.01 -0.01 -0.12 -0.04 6.97 6.78 2dc2A3 GLN 82 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.56 2dc2A3 GLN 83 H -0.00 0.27 -0.45 -0.55 8.47 7.74 2dc2A3 GLN 83 HA -0.01 -0.06 0.47 -0.75 4.36 4.01 2dc2A3 GLN 83 HB2 0.02 0.10 0.10 -0.04 2.15 2.32 2dc2A3 GLN 83 HB3 0.01 -0.06 0.01 -0.04 2.02 1.94 2dc2A3 GLN 83 HG2 -0.01 0.17 0.14 -0.04 2.40 2.66 2dc2A3 GLN 83 HG3 -0.02 -0.17 -0.01 -0.04 2.39 2.15 2dc2A3 GLN 83 HE21 -0.05 -0.05 -0.17 -0.04 6.97 6.66 2dc2A3 GLN 83 HE22 -0.04 -0.05 -0.02 -0.04 7.69 7.55 2dc2A3 ARG 84 H -0.00 0.10 0.25 -0.55 8.46 8.26 2dc2A3 ARG 84 HA -0.01 0.22 0.77 -0.75 4.34 4.57 2dc2A3 ARG 84 HB2 -0.00 0.04 0.15 -0.04 1.90 2.05 2dc2A3 ARG 84 HB3 -0.00 -0.09 -0.03 -0.04 1.80 1.64 2dc2A3 ARG 84 HG2 -0.00 -0.10 0.05 -0.04 1.67 1.57 2dc2A3 ARG 84 HG3 -0.00 0.19 -0.10 -0.04 1.67 1.71 2dc2A3 ARG 84 HD2 -0.00 -0.06 0.03 -0.04 3.22 3.15 2dc2A3 ARG 84 HD3 0.00 -0.07 0.02 -0.04 3.22 3.13 2dc2A3 GLY 85 H -0.01 0.18 0.10 -0.55 8.43 8.15 2dc2A3 GLY 85 HA2 -0.01 0.06 0.40 -0.51 4.01 3.94 2dc2A3 GLY 85 HA3 -0.00 -0.05 0.46 -0.51 4.01 3.90 2dc2A3 GLU 86 H 0.00 0.15 0.32 -0.55 8.60 8.52 2dc2A3 GLU 86 HA 0.01 0.09 0.75 -0.75 4.29 4.38 2dc2A3 GLU 86 HB2 0.01 -0.03 -0.06 -0.04 2.09 1.97 2dc2A3 GLU 86 HB3 0.00 -0.04 0.03 -0.04 1.99 1.95 2dc2A3 GLU 86 HG2 0.00 -0.03 0.13 -0.04 2.34 2.40 2dc2A3 GLU 86 HG3 0.00 0.07 0.17 -0.04 2.34 2.54 2dc2A3 ILE 87 H 0.02 0.58 0.26 -0.55 8.25 8.56 2dc2A3 ILE 87 HA 0.02 0.13 0.90 -0.75 4.18 4.47 2dc2A3 ILE 87 HB 0.10 -0.04 0.06 -0.04 1.89 1.97 2dc2A3 ILE 87 HG12 0.02 0.01 -0.56 -0.04 1.49 0.92 2dc2A3 ILE 87 HG13 0.02 0.06 -0.49 -0.04 1.21 0.76 2dc2A3 ILE 87 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.87 2dc2A3 ILE 87 HD13 0.04 0.04 -0.14 -0.04 0.88 0.77 2dc2A3 GLU 88 H 0.00 0.18 0.17 -0.55 8.60 8.41 2dc2A3 GLU 88 HA 0.05 0.15 0.86 -0.75 4.29 4.59 2dc2A3 GLU 88 HB2 -0.02 -0.05 0.20 -0.04 2.09 2.18 2dc2A3 GLU 88 HB3 -0.01 -0.01 -0.03 -0.04 1.99 1.90 2dc2A3 GLU 88 HG2 0.00 0.02 -0.06 -0.04 2.34 2.26 2dc2A3 GLU 88 HG3 0.01 0.04 -0.07 -0.04 2.34 2.29 2dc2A3 PHE 89 H 0.14 0.57 0.39 -0.55 8.34 8.89 2dc2A3 PHE 89 HA -0.02 0.12 1.10 -0.75 4.62 5.07 2dc2A3 PHE 89 HB2 -0.03 0.02 0.01 -0.04 3.15 3.11 2dc2A3 PHE 89 HB3 -0.04 -0.02 -0.02 -0.04 3.06 2.94 2dc2A3 PHE 89 HD2 -0.03 0.01 -0.20 -0.04 7.28 7.02 2dc2A3 PHE 89 HE2 -0.02 0.00 -0.10 -0.04 7.38 7.21 2dc2A3 PHE 89 HZ -0.02 -0.03 -0.11 -0.04 7.32 7.13 2dc2A3 GLU 90 H -0.13 0.48 0.35 -0.55 8.60 8.75 2dc2A3 GLU 90 HA 0.05 0.27 1.17 -0.75 4.29 5.04 2dc2A3 GLU 90 HB2 -0.02 -0.04 -0.04 -0.04 2.09 1.95 2dc2A3 GLU 90 HB3 -0.03 -0.21 0.31 -0.04 1.99 2.02 2dc2A3 GLU 90 HG2 0.02 0.13 -0.06 -0.04 2.34 2.38 2dc2A3 GLU 90 HG3 0.01 0.01 -0.04 -0.04 2.34 2.28 2dc2A3 VAL 91 H 0.05 0.51 0.31 -0.55 8.24 8.56 2dc2A3 VAL 91 HA 0.05 0.25 0.95 -0.75 4.13 4.63 2dc2A3 VAL 91 HB -0.01 -0.05 -0.16 -0.04 2.12 1.85 2dc2A3 VAL 91 HG13 0.17 0.00 -0.42 -0.04 0.97 0.68 2dc2A3 VAL 91 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.69 2dc2A3 VAL 92 H 0.04 0.51 0.31 -0.55 8.24 8.55 2dc2A3 VAL 92 HA 0.08 0.14 1.00 -0.75 4.13 4.60 2dc2A3 VAL 92 HB 0.07 -0.01 0.00 -0.04 2.12 2.14 2dc2A3 VAL 92 HG13 0.08 0.11 -0.12 -0.04 0.97 1.00 2dc2A3 VAL 92 HG23 0.04 -0.00 -0.21 -0.04 0.95 0.74 2dc2A3 TYR 93 H 0.23 0.23 0.19 -0.55 8.29 8.39 2dc2A3 TYR 93 HA 0.25 0.16 0.57 -0.75 4.56 4.79 2dc2A3 TYR 93 HB2 0.08 -0.01 0.16 -0.04 3.06 3.25 2dc2A3 TYR 93 HB3 0.00 -0.02 0.04 -0.04 2.98 2.96 2dc2A3 TYR 93 HD2 -0.07 0.02 -0.00 -0.04 7.15 7.06 2dc2A3 TYR 93 HE2 -0.29 0.05 -0.01 -0.04 6.85 6.56 2dc2A3 VAL 94 H 0.34 0.65 0.36 -0.55 8.24 9.05 2dc2A3 VAL 94 HA 0.10 0.10 0.93 -0.75 4.13 4.51 2dc2A3 VAL 94 HB 0.10 0.02 0.09 -0.04 2.12 2.30 2dc2A3 VAL 94 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.86 2dc2A3 VAL 94 HG23 0.08 -0.00 -0.18 -0.04 0.95 0.81 2dc2A3 ALA 95 H 0.03 0.21 0.03 -0.55 8.40 8.14 2dc2A3 ALA 95 HA 0.02 0.18 0.44 -0.75 4.34 4.22 2dc2A3 ALA 95 HB3 -0.08 0.03 -0.06 -0.04 1.41 1.26