============================================================================= 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 11.005 7.307 -14.368 -99.200 -91.000 HIS 25 0.900 1.741 -2.200 18.641 -99.200 -91.000 HIS 35 0.900 5.786 11.062 0.816 -99.200 -91.000 HIS 47 0.900 -8.884 6.731 1.228 -99.200 -91.000 HIS 65 0.900 5.954 -1.495 8.682 -99.200 -91.000 PHE 81 1.000 -0.209 -0.863 -2.285 -99.200 -91.000 TYR 85 0.840 -11.189 7.483 3.437 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dc2A4 PRO 9 HA 0.05 -0.08 0.23 -0.51 4.44 4.13 2dc2A4 PRO 9 HB2 0.09 -0.00 0.02 -0.04 2.28 2.35 2dc2A4 PRO 9 HB3 0.05 0.00 0.04 -0.04 2.02 2.07 2dc2A4 PRO 9 HG2 0.12 -0.03 0.11 -0.04 2.03 2.18 2dc2A4 PRO 9 HG3 0.04 0.01 0.04 -0.04 2.03 2.08 2dc2A4 PRO 9 HD2 0.05 0.03 0.05 -0.04 3.68 3.77 2dc2A4 PRO 9 HD3 0.03 -0.01 0.05 -0.04 3.65 3.68 2dc2A4 ILE 10 H 0.04 0.10 0.11 -0.55 8.25 7.95 2dc2A4 ILE 10 HA 0.05 0.19 0.84 -0.75 4.18 4.51 2dc2A4 ILE 10 HB 0.04 -0.04 0.04 -0.04 1.89 1.88 2dc2A4 ILE 10 HG12 0.02 -0.02 -0.25 -0.04 1.49 1.21 2dc2A4 ILE 10 HG13 0.03 0.16 -0.08 -0.04 1.21 1.28 2dc2A4 ILE 10 HG23 0.03 -0.01 0.07 -0.04 0.93 0.98 2dc2A4 ILE 10 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.74 2dc2A4 ARG 11 H 0.04 0.53 0.39 -0.55 8.46 8.87 2dc2A4 ARG 11 HA 0.03 0.16 0.94 -0.75 4.34 4.71 2dc2A4 ARG 11 HB2 0.05 0.01 -0.09 -0.04 1.90 1.84 2dc2A4 ARG 11 HB3 0.02 0.01 -0.04 -0.04 1.80 1.74 2dc2A4 ARG 11 HG2 0.03 0.04 -0.04 -0.04 1.67 1.65 2dc2A4 ARG 11 HG3 0.02 -0.07 0.09 -0.04 1.67 1.67 2dc2A4 ARG 11 HD2 0.03 0.05 0.04 -0.04 3.22 3.30 2dc2A4 ARG 11 HD3 0.05 -0.01 -0.08 -0.04 3.22 3.14 2dc2A4 LYS 12 H 0.02 0.20 0.15 -0.55 8.42 8.24 2dc2A4 LYS 12 HA 0.03 0.20 1.10 -0.75 4.32 4.90 2dc2A4 LYS 12 HB2 0.01 -0.00 0.13 -0.04 1.87 1.97 2dc2A4 LYS 12 HB3 0.02 -0.00 -0.06 -0.04 1.79 1.71 2dc2A4 LYS 12 HG2 0.01 -0.01 -0.09 -0.04 1.46 1.33 2dc2A4 LYS 12 HG3 0.02 0.02 -0.11 -0.04 1.46 1.34 2dc2A4 LYS 12 HD2 0.01 0.00 -0.19 -0.04 1.69 1.47 2dc2A4 LYS 12 HD3 0.02 -0.16 -0.39 -0.04 1.68 1.11 2dc2A4 LYS 12 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2dc2A4 LYS 12 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2dc2A4 VAL 13 H 0.05 0.82 0.37 -0.55 8.24 8.93 2dc2A4 VAL 13 HA 0.02 0.16 0.96 -0.75 4.13 4.51 2dc2A4 VAL 13 HB -0.01 0.04 -0.08 -0.04 2.12 2.03 2dc2A4 VAL 13 HG13 -0.01 0.03 -0.17 -0.04 0.97 0.78 2dc2A4 VAL 13 HG23 -0.02 -0.02 -0.07 -0.04 0.95 0.80 2dc2A4 LEU 14 H 0.02 0.19 0.18 -0.55 8.37 8.22 2dc2A4 LEU 14 HA 0.07 0.16 1.13 -0.75 4.35 4.95 2dc2A4 LEU 14 HB2 0.03 0.05 -0.09 -0.04 1.64 1.59 2dc2A4 LEU 14 HB3 0.02 -0.07 -0.03 -0.04 1.64 1.52 2dc2A4 LEU 14 HG 0.02 0.00 0.11 -0.04 1.64 1.72 2dc2A4 LEU 14 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 2dc2A4 LEU 14 HD23 0.01 -0.00 0.03 -0.04 0.89 0.89 2dc2A4 LEU 15 H 0.09 0.72 0.35 -0.55 8.37 8.98 2dc2A4 LEU 15 HA 0.02 0.12 0.92 -0.75 4.35 4.65 2dc2A4 LEU 15 HB2 0.12 0.01 0.08 -0.04 1.64 1.82 2dc2A4 LEU 15 HB3 0.03 0.07 -0.09 -0.04 1.64 1.60 2dc2A4 LEU 15 HG -0.03 0.00 -0.18 -0.04 1.64 1.39 2dc2A4 LEU 15 HD13 -0.06 -0.04 -0.32 -0.04 0.93 0.47 2dc2A4 LEU 15 HD23 -0.12 -0.00 -0.09 -0.04 0.89 0.63 2dc2A4 LEU 16 H 0.01 0.16 0.13 -0.55 8.37 8.12 2dc2A4 LEU 16 HA 0.01 0.35 0.96 -0.75 4.35 4.91 2dc2A4 LEU 16 HB2 0.01 -0.02 0.04 -0.04 1.64 1.62 2dc2A4 LEU 16 HB3 0.00 -0.04 0.11 -0.04 1.64 1.68 2dc2A4 LEU 16 HG 0.01 0.03 -0.10 -0.04 1.64 1.53 2dc2A4 LEU 16 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2dc2A4 LEU 16 HD23 0.00 0.02 -0.18 -0.04 0.89 0.69 2dc2A4 LYS 17 H -0.01 0.45 0.20 -0.55 8.42 8.51 2dc2A4 LYS 17 HA -0.06 0.05 0.96 -0.75 4.32 4.52 2dc2A4 LYS 17 HB2 -0.06 0.08 -0.05 -0.04 1.87 1.80 2dc2A4 LYS 17 HB3 -0.03 0.01 -0.07 -0.04 1.79 1.66 2dc2A4 LYS 17 HG2 0.01 -0.02 -0.05 -0.04 1.46 1.35 2dc2A4 LYS 17 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.39 2dc2A4 LYS 17 HD2 -0.02 0.13 -0.17 -0.04 1.69 1.59 2dc2A4 LYS 17 HD3 0.02 -0.08 -0.09 -0.04 1.68 1.49 2dc2A4 LYS 17 HE2 0.01 -0.06 -0.09 -0.04 2.99 2.81 2dc2A4 LYS 17 HE3 0.01 0.18 -0.02 -0.04 2.99 3.12 2dc2A4 GLU 18 H -0.19 0.07 0.15 -0.55 8.60 8.08 2dc2A4 GLU 18 HA -0.04 0.18 0.72 -0.75 4.29 4.40 2dc2A4 GLU 18 HB2 -0.46 -0.01 0.14 -0.04 2.09 1.71 2dc2A4 GLU 18 HB3 0.04 -0.11 0.18 -0.04 1.99 2.07 2dc2A4 GLU 18 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 2dc2A4 GLU 18 HG3 0.01 0.03 -0.04 -0.04 2.34 2.29 2dc2A4 ASP 19 H 0.01 0.11 0.19 -0.55 8.40 8.16 2dc2A4 ASP 19 HA -0.02 0.17 0.40 -0.75 4.63 4.43 2dc2A4 ASP 19 HB2 0.05 -0.09 0.17 -0.04 2.71 2.80 2dc2A4 ASP 19 HB3 0.03 0.06 0.02 -0.04 2.70 2.77 2dc2A4 HIS 20 H 0.06 -0.07 -0.18 -0.55 8.41 7.67 2dc2A4 HIS 20 HA -0.00 0.13 0.52 -0.75 4.63 4.52 2dc2A4 HIS 20 HB2 -0.00 0.03 0.05 -0.04 3.26 3.30 2dc2A4 HIS 20 HB3 -0.00 -0.03 0.08 -0.04 3.20 3.20 2dc2A4 HIS 20 HD2 -0.00 0.04 -0.20 -0.04 6.97 6.76 2dc2A4 HIS 20 HE1 0.00 0.01 0.02 -0.04 7.75 7.74 2dc2A4 GLU 21 H -0.60 -0.12 -0.34 -0.55 8.60 6.99 2dc2A4 GLU 21 HA -0.13 0.07 0.51 -0.75 4.29 3.99 2dc2A4 GLU 21 HB2 -0.24 -0.01 0.15 -0.04 2.09 1.94 2dc2A4 GLU 21 HB3 -0.13 -0.03 0.20 -0.04 1.99 1.98 2dc2A4 GLU 21 HG2 -0.33 0.06 0.00 -0.04 2.34 2.03 2dc2A4 GLU 21 HG3 -0.89 -0.14 0.09 -0.04 2.34 1.36 2dc2A4 GLY 22 H -0.06 0.03 0.05 -0.55 8.43 7.91 2dc2A4 GLY 22 HA2 -0.03 0.32 0.79 -0.51 4.01 4.57 2dc2A4 GLY 22 HA3 -0.03 -0.09 0.34 -0.51 4.01 3.72 2dc2A4 LEU 23 H -0.00 0.09 0.12 -0.55 8.37 8.03 2dc2A4 LEU 23 HA 0.01 0.22 0.61 -0.75 4.35 4.44 2dc2A4 LEU 23 HB2 0.02 0.02 0.18 -0.04 1.64 1.82 2dc2A4 LEU 23 HB3 0.03 -0.10 0.18 -0.04 1.64 1.71 2dc2A4 LEU 23 HG 0.04 0.09 0.01 -0.04 1.64 1.73 2dc2A4 LEU 23 HD13 0.04 0.01 0.01 -0.04 0.93 0.94 2dc2A4 LEU 23 HD23 -0.01 0.05 -0.04 -0.04 0.89 0.85 2dc2A4 GLY 24 H 0.05 0.11 0.10 -0.55 8.43 8.15 2dc2A4 GLY 24 HA2 0.08 0.09 0.33 -0.51 4.01 3.99 2dc2A4 GLY 24 HA3 0.02 0.15 0.80 -0.51 4.01 4.46 2dc2A4 ILE 25 H 0.04 0.16 -0.15 -0.55 8.25 7.74 2dc2A4 ILE 25 HA -0.19 0.00 0.84 -0.75 4.18 4.08 2dc2A4 ILE 25 HB -0.15 0.13 0.05 -0.04 1.89 1.89 2dc2A4 ILE 25 HG12 -0.24 0.02 -0.17 -0.04 1.49 1.06 2dc2A4 ILE 25 HG13 -0.11 -0.08 -0.12 -0.04 1.21 0.86 2dc2A4 ILE 25 HG23 -0.13 0.05 -0.26 -0.04 0.93 0.54 2dc2A4 ILE 25 HD13 -0.20 -0.00 -0.28 -0.04 0.88 0.36 2dc2A4 SER 26 H -0.18 0.72 0.25 -0.55 8.46 8.71 2dc2A4 SER 26 HA 0.04 0.18 0.97 -0.75 4.49 4.93 2dc2A4 SER 26 HB2 0.08 -0.01 -0.06 -0.04 3.95 3.93 2dc2A4 SER 26 HB3 -0.04 -0.11 0.08 -0.04 3.93 3.83 2dc2A4 ILE 27 H 0.05 0.21 0.19 -0.55 8.25 8.14 2dc2A4 ILE 27 HA -0.01 0.14 1.03 -0.75 4.18 4.59 2dc2A4 ILE 27 HB 0.07 0.03 -0.17 -0.04 1.89 1.77 2dc2A4 ILE 27 HG12 0.08 0.01 -0.00 -0.04 1.49 1.54 2dc2A4 ILE 27 HG13 0.18 -0.01 -0.03 -0.04 1.21 1.32 2dc2A4 ILE 27 HG23 0.01 -0.01 -0.34 -0.04 0.93 0.55 2dc2A4 ILE 27 HD13 0.16 0.00 -0.14 -0.04 0.88 0.87 2dc2A4 THR 28 H -0.02 0.85 0.38 -0.55 8.28 8.94 2dc2A4 THR 28 HA -0.13 0.13 0.83 -0.75 4.39 4.47 2dc2A4 THR 28 HB -0.03 0.03 -0.12 -0.04 4.32 4.15 2dc2A4 THR 28 HG23 -0.04 0.01 -0.00 -0.04 1.22 1.15 2dc2A4 GLY 29 H -0.33 0.19 0.20 -0.55 8.43 7.94 2dc2A4 GLY 29 HA2 -0.15 0.07 0.30 -0.51 4.01 3.71 2dc2A4 GLY 29 HA3 -0.11 0.24 0.88 -0.51 4.01 4.51 2dc2A4 GLY 30 H -0.03 0.43 -0.03 -0.55 8.43 8.25 2dc2A4 GLY 30 HA2 0.04 -0.07 0.53 -0.51 4.01 4.00 2dc2A4 GLY 30 HA3 0.01 0.04 0.46 -0.51 4.01 4.00 2dc2A4 LYS 31 H 0.06 0.12 0.18 -0.55 8.42 8.23 2dc2A4 LYS 31 HA 0.04 0.16 0.13 -0.75 4.32 3.90 2dc2A4 LYS 31 HB2 0.04 0.05 0.19 -0.04 1.87 2.11 2dc2A4 LYS 31 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.73 2dc2A4 LYS 31 HG2 0.02 0.19 -0.03 -0.04 1.46 1.60 2dc2A4 LYS 31 HG3 0.02 -0.06 -0.06 -0.04 1.46 1.32 2dc2A4 LYS 31 HD2 0.03 -0.17 -0.18 -0.04 1.69 1.33 2dc2A4 LYS 31 HD3 0.03 0.03 0.14 -0.04 1.68 1.84 2dc2A4 LYS 31 HE2 0.02 0.18 0.11 -0.04 2.99 3.26 2dc2A4 LYS 31 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 2dc2A4 GLU 32 H 0.06 -0.11 -0.21 -0.55 8.60 7.79 2dc2A4 GLU 32 HA 0.03 0.15 0.33 -0.75 4.29 4.05 2dc2A4 GLU 32 HB2 0.04 -0.07 0.08 -0.04 2.09 2.11 2dc2A4 GLU 32 HB3 0.07 -0.07 0.03 -0.04 1.99 1.97 2dc2A4 GLU 32 HG2 0.04 0.08 -0.13 -0.04 2.34 2.30 2dc2A4 GLU 32 HG3 0.03 0.04 0.04 -0.04 2.34 2.41 2dc2A4 HIS 33 H 0.13 0.18 -0.38 -0.55 8.41 7.79 2dc2A4 HIS 33 HA 0.00 0.07 0.49 -0.75 4.63 4.44 2dc2A4 HIS 33 HB2 -0.00 -0.10 0.09 -0.04 3.26 3.20 2dc2A4 HIS 33 HB3 -0.01 0.15 0.17 -0.04 3.20 3.47 2dc2A4 HIS 33 HD2 -0.01 -0.04 -0.13 -0.04 6.97 6.75 2dc2A4 HIS 33 HE1 -0.00 0.00 0.01 -0.04 7.75 7.72 2dc2A4 GLY 34 H 0.06 0.24 -0.21 -0.55 8.43 7.98 2dc2A4 GLY 34 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 2dc2A4 GLY 34 HA3 -0.08 0.14 0.79 -0.51 4.01 4.35 2dc2A4 VAL 35 H 0.11 0.11 0.04 -0.55 8.24 7.96 2dc2A4 VAL 35 HA 0.03 0.26 0.94 -0.75 4.13 4.61 2dc2A4 VAL 35 HB 0.04 0.08 0.03 -0.04 2.12 2.24 2dc2A4 VAL 35 HG13 0.05 -0.00 -0.20 -0.04 0.97 0.78 2dc2A4 VAL 35 HG23 0.10 -0.03 -0.05 -0.04 0.95 0.93 2dc2A4 PRO 36 HA 0.03 0.02 0.40 -0.51 4.44 4.38 2dc2A4 PRO 36 HB2 0.03 0.08 -0.08 -0.04 2.28 2.27 2dc2A4 PRO 36 HB3 0.03 0.08 0.08 -0.04 2.02 2.17 2dc2A4 PRO 36 HG2 0.03 0.00 -0.03 -0.04 2.03 1.99 2dc2A4 PRO 36 HG3 0.03 0.06 0.03 -0.04 2.03 2.10 2dc2A4 PRO 36 HD2 0.03 0.09 0.20 -0.04 3.68 3.95 2dc2A4 PRO 36 HD3 0.03 0.21 0.18 -0.04 3.65 4.02 2dc2A4 ILE 37 H 0.04 0.15 0.12 -0.55 8.25 8.01 2dc2A4 ILE 37 HA -0.02 0.16 0.60 -0.75 4.18 4.17 2dc2A4 ILE 37 HB 0.09 0.01 0.01 -0.04 1.89 1.97 2dc2A4 ILE 37 HG12 0.14 0.08 -0.24 -0.04 1.49 1.43 2dc2A4 ILE 37 HG13 -0.01 -0.11 -0.47 -0.04 1.21 0.58 2dc2A4 ILE 37 HG23 0.03 0.01 -0.39 -0.04 0.93 0.54 2dc2A4 ILE 37 HD13 0.10 -0.01 -0.04 -0.04 0.88 0.89 2dc2A4 LEU 38 H -0.01 0.63 0.37 -0.55 8.37 8.81 2dc2A4 LEU 38 HA 0.02 0.13 1.09 -0.75 4.35 4.84 2dc2A4 LEU 38 HB2 0.01 0.03 -0.27 -0.04 1.64 1.38 2dc2A4 LEU 38 HB3 0.02 -0.07 -0.23 -0.04 1.64 1.32 2dc2A4 LEU 38 HG -0.01 -0.01 -0.01 -0.04 1.64 1.57 2dc2A4 LEU 38 HD13 0.02 0.00 -0.18 -0.04 0.93 0.74 2dc2A4 LEU 38 HD23 0.01 0.01 -0.03 -0.04 0.89 0.84 2dc2A4 ILE 39 H -0.03 0.81 0.36 -0.55 8.25 8.84 2dc2A4 ILE 39 HA -0.04 0.11 0.85 -0.75 4.18 4.34 2dc2A4 ILE 39 HB -0.11 -0.07 0.16 -0.04 1.89 1.83 2dc2A4 ILE 39 HG12 -0.11 -0.01 -0.16 -0.04 1.49 1.17 2dc2A4 ILE 39 HG13 -0.08 0.07 0.04 -0.04 1.21 1.19 2dc2A4 ILE 39 HG23 -0.12 -0.03 -0.13 -0.04 0.93 0.60 2dc2A4 ILE 39 HD13 -0.27 0.00 -0.12 -0.04 0.88 0.45 2dc2A4 SER 40 H -0.04 0.32 0.38 -0.55 8.46 8.57 2dc2A4 SER 40 HA -0.02 0.13 0.91 -0.75 4.49 4.76 2dc2A4 SER 40 HB2 -0.03 -0.01 0.07 -0.04 3.95 3.94 2dc2A4 SER 40 HB3 -0.02 0.02 -0.02 -0.04 3.93 3.87 2dc2A4 GLU 41 H -0.08 0.27 0.25 -0.55 8.60 8.49 2dc2A4 GLU 41 HA -0.10 0.24 0.95 -0.75 4.29 4.63 2dc2A4 GLU 41 HB2 -0.07 -0.01 -0.05 -0.04 2.09 1.91 2dc2A4 GLU 41 HB3 -0.23 -0.07 -0.03 -0.04 1.99 1.62 2dc2A4 GLU 41 HG2 -0.17 0.01 -0.06 -0.04 2.34 2.08 2dc2A4 GLU 41 HG3 -0.06 0.08 0.05 -0.04 2.34 2.36 2dc2A4 ILE 42 H -0.17 0.26 0.08 -0.55 8.25 7.88 2dc2A4 ILE 42 HA -0.25 0.07 0.96 -0.75 4.18 4.22 2dc2A4 ILE 42 HB -0.08 0.00 0.03 -0.04 1.89 1.80 2dc2A4 ILE 42 HG12 -0.13 0.05 -0.41 -0.04 1.49 0.96 2dc2A4 ILE 42 HG13 -0.09 -0.10 -0.55 -0.04 1.21 0.42 2dc2A4 ILE 42 HG23 -0.08 0.04 -0.23 -0.04 0.93 0.62 2dc2A4 ILE 42 HD13 -0.07 0.04 -0.47 -0.04 0.88 0.33 2dc2A4 HIS 43 H -0.28 0.41 0.26 -0.55 8.41 8.25 2dc2A4 HIS 43 HA -0.01 0.10 0.68 -0.75 4.63 4.64 2dc2A4 HIS 43 HB2 -0.02 -0.01 0.14 -0.04 3.26 3.33 2dc2A4 HIS 43 HB3 -0.01 0.04 0.03 -0.04 3.20 3.22 2dc2A4 HIS 43 HD2 -0.02 -0.16 -0.59 -0.04 6.97 6.15 2dc2A4 HIS 43 HE1 -0.01 0.01 -0.11 -0.04 7.75 7.60 2dc2A4 PRO 44 HA 0.01 -0.01 0.36 -0.51 4.44 4.29 2dc2A4 PRO 44 HB2 0.02 0.05 -0.00 -0.04 2.28 2.30 2dc2A4 PRO 44 HB3 0.01 -0.00 0.15 -0.04 2.02 2.13 2dc2A4 PRO 44 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 2dc2A4 PRO 44 HG3 0.01 0.07 0.10 -0.04 2.03 2.17 2dc2A4 PRO 44 HD2 0.06 0.06 0.20 -0.04 3.68 3.97 2dc2A4 PRO 44 HD3 0.03 0.38 0.44 -0.04 3.65 4.47 2dc2A4 GLY 45 H 0.01 0.11 0.17 -0.55 8.43 8.18 2dc2A4 GLY 45 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 2dc2A4 GLY 45 HA3 0.02 0.10 0.44 -0.51 4.01 4.05 2dc2A4 GLN 46 H 0.01 -0.01 -0.02 -0.55 8.47 7.90 2dc2A4 GLN 46 HA 0.00 0.23 0.72 -0.75 4.36 4.57 2dc2A4 GLN 46 HB2 0.02 0.30 -0.15 -0.04 2.15 2.28 2dc2A4 GLN 46 HB3 -0.00 -0.17 0.06 -0.04 2.02 1.87 2dc2A4 GLN 46 HG2 -0.00 0.02 -0.15 -0.04 2.40 2.23 2dc2A4 GLN 46 HG3 -0.00 0.04 0.12 -0.04 2.39 2.51 2dc2A4 GLN 46 HE21 0.02 0.04 -0.59 -0.04 6.97 6.41 2dc2A4 GLN 46 HE22 0.01 -0.07 -0.10 -0.04 7.69 7.50 2dc2A4 PRO 47 HA -0.01 0.08 0.40 -0.51 4.44 4.40 2dc2A4 PRO 47 HB2 -0.02 0.03 0.01 -0.04 2.28 2.26 2dc2A4 PRO 47 HB3 -0.01 0.00 0.17 -0.04 2.02 2.14 2dc2A4 PRO 47 HG2 -0.02 0.14 0.02 -0.04 2.03 2.12 2dc2A4 PRO 47 HG3 -0.02 0.12 0.18 -0.04 2.03 2.28 2dc2A4 PRO 47 HD2 -0.02 0.20 0.16 -0.04 3.68 3.98 2dc2A4 PRO 47 HD3 -0.01 0.13 0.22 -0.04 3.65 3.94 2dc2A4 ALA 48 H -0.03 0.18 -0.38 -0.55 8.40 7.63 2dc2A4 ALA 48 HA -0.07 0.05 0.36 -0.75 4.34 3.93 2dc2A4 ALA 48 HB3 -0.08 0.05 -0.05 -0.04 1.41 1.29 2dc2A4 ASP 49 H -0.02 0.21 -0.15 -0.55 8.40 7.89 2dc2A4 ASP 49 HA -0.02 0.12 0.46 -0.75 4.63 4.44 2dc2A4 ASP 49 HB2 -0.00 -0.10 0.16 -0.04 2.71 2.73 2dc2A4 ASP 49 HB3 -0.00 0.06 0.05 -0.04 2.70 2.76 2dc2A4 ARG 50 H -0.01 0.31 -0.15 -0.55 8.46 8.06 2dc2A4 ARG 50 HA 0.00 0.06 0.39 -0.75 4.34 4.03 2dc2A4 ARG 50 HB2 -0.00 0.08 0.10 -0.04 1.90 2.03 2dc2A4 ARG 50 HB3 0.00 0.00 0.05 -0.04 1.80 1.81 2dc2A4 ARG 50 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 2dc2A4 ARG 50 HG3 0.00 -0.04 -0.15 -0.04 1.67 1.45 2dc2A4 ARG 50 HD2 0.01 0.03 -0.00 -0.04 3.22 3.21 2dc2A4 ARG 50 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 2dc2A4 CYS 51 H -0.02 0.36 -0.33 -0.55 8.50 7.97 2dc2A4 CYS 51 HA -0.00 0.09 0.51 -0.75 4.58 4.42 2dc2A4 CYS 51 HB2 -0.02 0.19 0.17 -0.04 2.97 3.27 2dc2A4 CYS 51 HB3 -0.03 -0.25 0.05 -0.04 2.97 2.69 2dc2A4 GLY 52 H -0.01 0.26 -0.33 -0.55 8.43 7.80 2dc2A4 GLY 52 HA2 0.00 0.04 0.27 -0.51 4.01 3.81 2dc2A4 GLY 52 HA3 0.00 0.08 0.34 -0.51 4.01 3.92 2dc2A4 GLY 53 H -0.03 -0.05 -0.44 -0.55 8.43 7.37 2dc2A4 GLY 53 HA2 0.01 0.22 0.82 -0.51 4.01 4.55 2dc2A4 GLY 53 HA3 -0.03 0.01 0.13 -0.51 4.01 3.60 2dc2A4 LEU 54 H -0.08 0.03 0.01 -0.55 8.37 7.78 2dc2A4 LEU 54 HA -0.29 0.04 0.38 -0.75 4.35 3.73 2dc2A4 LEU 54 HB2 -0.14 -0.02 0.09 -0.04 1.64 1.54 2dc2A4 LEU 54 HB3 -0.13 -0.02 0.01 -0.04 1.64 1.46 2dc2A4 LEU 54 HG -0.27 0.01 -0.09 -0.04 1.64 1.25 2dc2A4 LEU 54 HD13 -0.25 -0.02 -0.11 -0.04 0.93 0.51 2dc2A4 LEU 54 HD23 -0.21 0.01 -0.31 -0.04 0.89 0.34 2dc2A4 HIS 55 H -0.71 0.19 0.16 -0.55 8.41 7.50 2dc2A4 HIS 55 HA -0.09 0.14 0.76 -0.75 4.63 4.69 2dc2A4 HIS 55 HB2 -0.12 0.00 -0.01 -0.04 3.26 3.10 2dc2A4 HIS 55 HB3 -0.12 0.05 -0.16 -0.04 3.20 2.93 2dc2A4 HIS 55 HD2 -0.22 0.08 -0.01 -0.04 6.97 6.77 2dc2A4 HIS 55 HE1 -0.79 -0.01 -0.25 -0.04 7.75 6.66 2dc2A4 VAL 56 H 0.07 0.11 0.04 -0.55 8.24 7.91 2dc2A4 VAL 56 HA -0.02 -0.00 0.25 -0.75 4.13 3.61 2dc2A4 VAL 56 HB 0.01 -0.04 0.04 -0.04 2.12 2.10 2dc2A4 VAL 56 HG13 0.09 0.00 0.01 -0.04 0.97 1.03 2dc2A4 VAL 56 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.91 2dc2A4 GLY 57 H 0.01 0.44 0.29 -0.55 8.43 8.62 2dc2A4 GLY 57 HA2 0.05 0.01 0.37 -0.51 4.01 3.93 2dc2A4 GLY 57 HA3 0.15 0.13 0.67 -0.51 4.01 4.44 2dc2A4 ASP 58 H -0.03 0.21 0.23 -0.55 8.40 8.26 2dc2A4 ASP 58 HA -0.00 0.35 0.91 -0.75 4.63 5.13 2dc2A4 ASP 58 HB2 -0.23 0.12 0.06 -0.04 2.71 2.63 2dc2A4 ASP 58 HB3 -0.16 -0.08 -0.10 -0.04 2.70 2.32 2dc2A4 ALA 59 H 0.03 0.53 0.28 -0.55 8.40 8.69 2dc2A4 ALA 59 HA 0.03 0.11 0.73 -0.75 4.34 4.46 2dc2A4 ALA 59 HB3 0.04 0.01 -0.01 -0.04 1.41 1.41 2dc2A4 ILE 60 H 0.05 0.57 0.30 -0.55 8.25 8.61 2dc2A4 ILE 60 HA 0.12 0.09 0.56 -0.75 4.18 4.19 2dc2A4 ILE 60 HB 0.09 -0.00 0.17 -0.04 1.89 2.10 2dc2A4 ILE 60 HG12 0.27 -0.02 -0.09 -0.04 1.49 1.60 2dc2A4 ILE 60 HG13 0.09 0.01 0.06 -0.04 1.21 1.33 2dc2A4 ILE 60 HG23 0.12 -0.01 -0.21 -0.04 0.93 0.79 2dc2A4 ILE 60 HD13 0.13 -0.03 -0.16 -0.04 0.88 0.78 2dc2A4 LEU 61 H 0.06 0.64 0.48 -0.55 8.37 9.00 2dc2A4 LEU 61 HA 0.02 0.07 0.63 -0.75 4.35 4.32 2dc2A4 LEU 61 HB2 0.03 0.12 0.07 -0.04 1.64 1.81 2dc2A4 LEU 61 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.52 2dc2A4 LEU 61 HG 0.03 -0.02 -0.10 -0.04 1.64 1.51 2dc2A4 LEU 61 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2dc2A4 LEU 61 HD23 0.04 -0.02 -0.20 -0.04 0.89 0.66 2dc2A4 ALA 62 H 0.00 0.39 0.27 -0.55 8.40 8.52 2dc2A4 ALA 62 HA -0.05 0.18 0.70 -0.75 4.34 4.42 2dc2A4 ALA 62 HB3 -0.03 -0.01 -0.26 -0.04 1.41 1.06 2dc2A4 VAL 63 H -0.12 0.86 0.16 -0.55 8.24 8.59 2dc2A4 VAL 63 HA -0.45 0.25 1.09 -0.75 4.13 4.27 2dc2A4 VAL 63 HB -0.23 0.02 0.07 -0.04 2.12 1.93 2dc2A4 VAL 63 HG13 -0.69 0.01 -0.09 -0.04 0.97 0.15 2dc2A4 VAL 63 HG23 -0.36 0.02 -0.26 -0.04 0.95 0.31 2dc2A4 ASN 64 H -0.20 0.93 0.32 -0.55 8.53 9.03 2dc2A4 ASN 64 HA -0.08 -0.04 0.41 -0.75 4.76 4.29 2dc2A4 ASN 64 HB2 -0.12 0.00 -0.12 -0.04 2.88 2.60 2dc2A4 ASN 64 HB3 -0.08 0.09 0.24 -0.04 2.79 3.00 2dc2A4 ASN 64 HD21 -0.05 -0.04 0.13 -0.04 7.03 7.03 2dc2A4 ASN 64 HD22 -0.03 0.29 0.21 -0.04 7.74 8.17 2dc2A4 GLY 65 H -0.08 0.06 -0.39 -0.55 8.43 7.48 2dc2A4 GLY 65 HA2 -0.04 -0.02 0.19 -0.51 4.01 3.63 2dc2A4 GLY 65 HA3 -0.04 0.18 0.53 -0.51 4.01 4.17 2dc2A4 VAL 66 H -0.07 0.51 -0.67 -0.55 8.24 7.46 2dc2A4 VAL 66 HA -0.04 0.07 0.65 -0.75 4.13 4.06 2dc2A4 VAL 66 HB -0.07 0.06 0.11 -0.04 2.12 2.18 2dc2A4 VAL 66 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.85 2dc2A4 VAL 66 HG23 -0.05 0.00 -0.03 -0.04 0.95 0.84 2dc2A4 ASN 67 H -0.02 0.16 0.19 -0.55 8.53 8.31 2dc2A4 ASN 67 HA -0.02 0.13 0.59 -0.75 4.76 4.71 2dc2A4 ASN 67 HB2 -0.01 0.05 0.18 -0.04 2.88 3.05 2dc2A4 ASN 67 HB3 -0.01 -0.15 0.01 -0.04 2.79 2.60 2dc2A4 ASN 67 HD21 -0.00 -0.18 0.11 -0.04 7.03 6.91 2dc2A4 ASN 67 HD22 -0.00 0.05 0.03 -0.04 7.74 7.77 2dc2A4 LEU 68 H -0.01 0.52 0.31 -0.55 8.37 8.64 2dc2A4 LEU 68 HA -0.00 0.15 0.83 -0.75 4.35 4.58 2dc2A4 LEU 68 HB2 -0.01 -0.01 -0.21 -0.04 1.64 1.37 2dc2A4 LEU 68 HB3 0.02 0.21 -0.07 -0.04 1.64 1.75 2dc2A4 LEU 68 HG 0.03 -0.08 0.02 -0.04 1.64 1.57 2dc2A4 LEU 68 HD13 -0.02 0.01 -0.11 -0.04 0.93 0.77 2dc2A4 LEU 68 HD23 0.06 0.02 -0.06 -0.04 0.89 0.86 2dc2A4 ARG 69 H 0.00 0.07 0.13 -0.55 8.46 8.11 2dc2A4 ARG 69 HA 0.02 0.13 0.55 -0.75 4.34 4.29 2dc2A4 ARG 69 HB2 0.01 -0.02 0.19 -0.04 1.90 2.03 2dc2A4 ARG 69 HB3 0.01 0.04 -0.04 -0.04 1.80 1.77 2dc2A4 ARG 69 HG2 0.02 0.02 0.09 -0.04 1.67 1.75 2dc2A4 ARG 69 HG3 0.01 0.00 0.06 -0.04 1.67 1.70 2dc2A4 ARG 69 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2dc2A4 ARG 69 HD3 0.02 0.01 0.04 -0.04 3.22 3.24 2dc2A4 ASP 70 H 0.01 0.03 -0.22 -0.55 8.40 7.67 2dc2A4 ASP 70 HA 0.01 0.24 0.73 -0.75 4.63 4.86 2dc2A4 ASP 70 HB2 0.00 -0.06 0.01 -0.04 2.71 2.62 2dc2A4 ASP 70 HB3 0.00 0.02 0.01 -0.04 2.70 2.69 2dc2A4 THR 71 H 0.01 0.17 -0.63 -0.55 8.28 7.28 2dc2A4 THR 71 HA 0.01 0.19 0.84 -0.75 4.39 4.68 2dc2A4 THR 71 HB 0.01 -0.09 0.06 -0.04 4.32 4.25 2dc2A4 THR 71 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 2dc2A4 LYS 72 H 0.02 0.13 0.14 -0.55 8.42 8.16 2dc2A4 LYS 72 HA 0.05 0.12 0.77 -0.75 4.32 4.52 2dc2A4 LYS 72 HB2 0.02 0.06 0.15 -0.04 1.87 2.07 2dc2A4 LYS 72 HB3 0.05 -0.14 0.10 -0.04 1.79 1.76 2dc2A4 LYS 72 HG2 0.03 0.08 0.04 -0.04 1.46 1.57 2dc2A4 LYS 72 HG3 0.04 -0.11 0.07 -0.04 1.46 1.42 2dc2A4 LYS 72 HD2 0.02 0.10 -0.10 -0.04 1.69 1.68 2dc2A4 LYS 72 HD3 0.02 -0.05 -0.32 -0.04 1.68 1.29 2dc2A4 LYS 72 HE2 0.01 -0.09 0.04 -0.04 2.99 2.91 2dc2A4 LYS 72 HE3 0.02 0.04 -0.00 -0.04 2.99 3.00 2dc2A4 HIS 73 H 0.14 0.10 0.24 -0.55 8.41 8.35 2dc2A4 HIS 73 HA 0.02 0.13 0.40 -0.75 4.63 4.42 2dc2A4 HIS 73 HB2 0.02 0.01 0.34 -0.04 3.26 3.59 2dc2A4 HIS 73 HB3 0.01 -0.06 0.24 -0.04 3.20 3.35 2dc2A4 HIS 73 HD2 0.00 -0.03 0.03 -0.04 6.97 6.92 2dc2A4 HIS 73 HE1 0.01 0.06 -0.11 -0.04 7.75 7.67 2dc2A4 LYS 74 H 0.04 0.08 -0.05 -0.55 8.42 7.93 2dc2A4 LYS 74 HA -0.18 0.13 0.40 -0.75 4.32 3.93 2dc2A4 LYS 74 HB2 -0.01 -0.00 0.13 -0.04 1.87 1.95 2dc2A4 LYS 74 HB3 -0.01 0.01 0.01 -0.04 1.79 1.76 2dc2A4 LYS 74 HG2 -0.02 0.04 -0.03 -0.04 1.46 1.41 2dc2A4 LYS 74 HG3 -0.06 0.01 0.08 -0.04 1.46 1.45 2dc2A4 LYS 74 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2dc2A4 LYS 74 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 2dc2A4 LYS 74 HE2 -0.01 0.05 0.01 -0.04 2.99 3.00 2dc2A4 LYS 74 HE3 -0.05 0.01 0.02 -0.04 2.99 2.93 2dc2A4 GLU 75 H -0.01 -0.02 -0.34 -0.55 8.60 7.69 2dc2A4 GLU 75 HA -0.02 0.10 0.42 -0.75 4.29 4.03 2dc2A4 GLU 75 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 2dc2A4 GLU 75 HB3 -0.01 0.08 0.06 -0.04 1.99 2.09 2dc2A4 GLU 75 HG2 -0.00 -0.09 0.05 -0.04 2.34 2.26 2dc2A4 GLU 75 HG3 0.01 -0.10 0.11 -0.04 2.34 2.32 2dc2A4 ALA 76 H -0.01 0.53 -0.18 -0.55 8.40 8.19 2dc2A4 ALA 76 HA -0.01 0.05 0.38 -0.75 4.34 4.01 2dc2A4 ALA 76 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 2dc2A4 VAL 77 H -0.10 0.47 -0.17 -0.55 8.24 7.89 2dc2A4 VAL 77 HA -0.02 0.03 0.39 -0.75 4.13 3.78 2dc2A4 VAL 77 HB -0.11 0.10 0.11 -0.04 2.12 2.18 2dc2A4 VAL 77 HG13 -0.05 -0.01 -0.02 -0.04 0.97 0.85 2dc2A4 VAL 77 HG23 -0.31 -0.01 0.02 -0.04 0.95 0.60 2dc2A4 THR 78 H -0.04 0.34 -0.24 -0.55 8.28 7.79 2dc2A4 THR 78 HA -0.02 0.06 0.45 -0.75 4.39 4.13 2dc2A4 THR 78 HB -0.02 0.01 -0.03 -0.04 4.32 4.25 2dc2A4 THR 78 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.18 2dc2A4 ILE 79 H -0.02 0.54 -0.06 -0.55 8.25 8.15 2dc2A4 ILE 79 HA -0.03 0.03 0.41 -0.75 4.18 3.84 2dc2A4 ILE 79 HB -0.04 0.05 0.09 -0.04 1.89 1.95 2dc2A4 ILE 79 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.41 2dc2A4 ILE 79 HG13 -0.02 0.07 0.12 -0.04 1.21 1.33 2dc2A4 ILE 79 HG23 -0.05 -0.01 -0.04 -0.04 0.93 0.79 2dc2A4 ILE 79 HD13 -0.02 -0.05 -0.11 -0.04 0.88 0.66 2dc2A4 LEU 80 H -0.02 0.51 -0.26 -0.55 8.37 8.06 2dc2A4 LEU 80 HA -0.03 -0.01 0.36 -0.75 4.35 3.91 2dc2A4 LEU 80 HB2 0.03 0.20 0.16 -0.04 1.64 1.99 2dc2A4 LEU 80 HB3 0.06 0.02 -0.06 -0.04 1.64 1.62 2dc2A4 LEU 80 HG 0.02 -0.05 -0.02 -0.04 1.64 1.56 2dc2A4 LEU 80 HD13 0.23 -0.02 -0.11 -0.04 0.93 0.99 2dc2A4 LEU 80 HD23 0.30 -0.00 -0.06 -0.04 0.89 1.09 2dc2A4 SER 81 H -0.00 0.37 -0.27 -0.55 8.46 8.01 2dc2A4 SER 81 HA 0.01 0.04 0.39 -0.75 4.49 4.18 2dc2A4 SER 81 HB2 -0.00 -0.05 0.06 -0.04 3.95 3.91 2dc2A4 SER 81 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 2dc2A4 GLN 82 H -0.01 0.28 -0.38 -0.55 8.47 7.81 2dc2A4 GLN 82 HA -0.01 -0.01 0.36 -0.75 4.36 3.94 2dc2A4 GLN 82 HB2 -0.02 0.18 0.11 -0.04 2.15 2.38 2dc2A4 GLN 82 HB3 -0.02 -0.09 0.05 -0.04 2.02 1.92 2dc2A4 GLN 82 HG2 -0.02 0.31 0.08 -0.04 2.40 2.73 2dc2A4 GLN 82 HG3 -0.02 -0.10 0.00 -0.04 2.39 2.23 2dc2A4 GLN 82 HE21 -0.01 0.09 -0.02 -0.04 6.97 6.99 2dc2A4 GLN 82 HE22 -0.01 -0.05 -0.04 -0.04 7.69 7.54 2dc2A4 GLN 83 H -0.02 0.28 -0.45 -0.55 8.47 7.73 2dc2A4 GLN 83 HA -0.02 -0.07 0.41 -0.75 4.36 3.93 2dc2A4 GLN 83 HB2 0.00 0.11 0.11 -0.04 2.15 2.33 2dc2A4 GLN 83 HB3 -0.02 -0.10 -0.01 -0.04 2.02 1.84 2dc2A4 GLN 83 HG2 -0.04 0.17 0.17 -0.04 2.40 2.66 2dc2A4 GLN 83 HG3 -0.11 -0.17 -0.03 -0.04 2.39 2.05 2dc2A4 GLN 83 HE21 -0.09 -0.07 -0.23 -0.04 6.97 6.54 2dc2A4 GLN 83 HE22 -0.07 -0.05 -0.05 -0.04 7.69 7.49 2dc2A4 ARG 84 H -0.01 0.12 0.25 -0.55 8.46 8.26 2dc2A4 ARG 84 HA -0.00 0.23 0.87 -0.75 4.34 4.69 2dc2A4 ARG 84 HB2 -0.00 -0.10 0.07 -0.04 1.90 1.83 2dc2A4 ARG 84 HB3 -0.01 0.14 -0.04 -0.04 1.80 1.86 2dc2A4 ARG 84 HG2 -0.01 0.10 0.13 -0.04 1.67 1.85 2dc2A4 ARG 84 HG3 -0.00 -0.07 -0.05 -0.04 1.67 1.50 2dc2A4 ARG 84 HD2 -0.00 -0.07 -0.02 -0.04 3.22 3.09 2dc2A4 ARG 84 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 2dc2A4 GLY 85 H -0.00 0.21 0.13 -0.55 8.43 8.22 2dc2A4 GLY 85 HA2 -0.00 0.01 0.39 -0.51 4.01 3.90 2dc2A4 GLY 85 HA3 0.00 -0.02 0.46 -0.51 4.01 3.94 2dc2A4 GLU 86 H 0.00 0.17 0.30 -0.55 8.60 8.53 2dc2A4 GLU 86 HA 0.01 0.07 0.68 -0.75 4.29 4.29 2dc2A4 GLU 86 HB2 0.00 -0.03 0.08 -0.04 2.09 2.10 2dc2A4 GLU 86 HB3 -0.00 0.02 0.15 -0.04 1.99 2.12 2dc2A4 GLU 86 HG2 0.00 -0.03 -0.26 -0.04 2.34 2.01 2dc2A4 GLU 86 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24 2dc2A4 ILE 87 H 0.02 0.34 0.13 -0.55 8.25 8.19 2dc2A4 ILE 87 HA -0.01 0.15 0.93 -0.75 4.18 4.50 2dc2A4 ILE 87 HB 0.10 0.01 0.15 -0.04 1.89 2.10 2dc2A4 ILE 87 HG12 0.01 -0.02 -0.54 -0.04 1.49 0.89 2dc2A4 ILE 87 HG13 0.02 0.07 -0.48 -0.04 1.21 0.78 2dc2A4 ILE 87 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2dc2A4 ILE 87 HD13 0.05 0.06 -0.14 -0.04 0.88 0.81 2dc2A4 GLU 88 H -0.04 0.19 0.15 -0.55 8.60 8.35 2dc2A4 GLU 88 HA 0.03 0.13 0.76 -0.75 4.29 4.46 2dc2A4 GLU 88 HB2 -0.05 -0.11 0.16 -0.04 2.09 2.06 2dc2A4 GLU 88 HB3 -0.02 0.03 -0.10 -0.04 1.99 1.87 2dc2A4 GLU 88 HG2 0.00 0.04 -0.12 -0.04 2.34 2.22 2dc2A4 GLU 88 HG3 -0.01 0.00 -0.18 -0.04 2.34 2.11 2dc2A4 PHE 89 H 0.13 0.67 0.33 -0.55 8.34 8.92 2dc2A4 PHE 89 HA -0.02 0.15 1.10 -0.75 4.62 5.10 2dc2A4 PHE 89 HB2 -0.03 0.07 0.11 -0.04 3.15 3.26 2dc2A4 PHE 89 HB3 -0.05 -0.06 -0.03 -0.04 3.06 2.88 2dc2A4 PHE 89 HD2 -0.03 0.00 -0.13 -0.04 7.28 7.08 2dc2A4 PHE 89 HE2 -0.02 0.02 -0.10 -0.04 7.38 7.24 2dc2A4 PHE 89 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.17 2dc2A4 GLU 90 H 0.05 0.55 0.32 -0.55 8.60 8.98 2dc2A4 GLU 90 HA 0.05 0.26 1.19 -0.75 4.29 5.03 2dc2A4 GLU 90 HB2 0.01 -0.16 0.24 -0.04 2.09 2.13 2dc2A4 GLU 90 HB3 0.02 0.06 0.03 -0.04 1.99 2.05 2dc2A4 GLU 90 HG2 0.01 0.04 -0.24 -0.04 2.34 2.11 2dc2A4 GLU 90 HG3 -0.02 -0.01 -0.26 -0.04 2.34 2.01 2dc2A4 VAL 91 H 0.03 0.49 0.32 -0.55 8.24 8.52 2dc2A4 VAL 91 HA 0.04 0.34 1.03 -0.75 4.13 4.79 2dc2A4 VAL 91 HB -0.06 -0.09 -0.06 -0.04 2.12 1.87 2dc2A4 VAL 91 HG13 0.06 -0.02 -0.52 -0.04 0.97 0.46 2dc2A4 VAL 91 HG23 -0.14 0.00 -0.14 -0.04 0.95 0.63 2dc2A4 VAL 92 H 0.03 0.26 0.32 -0.55 8.24 8.29 2dc2A4 VAL 92 HA 0.08 0.25 1.02 -0.75 4.13 4.72 2dc2A4 VAL 92 HB 0.06 -0.01 -0.01 -0.04 2.12 2.12 2dc2A4 VAL 92 HG13 0.08 0.09 -0.20 -0.04 0.97 0.90 2dc2A4 VAL 92 HG23 0.04 -0.01 -0.19 -0.04 0.95 0.75 2dc2A4 TYR 93 H 0.22 0.27 0.19 -0.55 8.29 8.42 2dc2A4 TYR 93 HA 0.21 0.24 0.59 -0.75 4.56 4.85 2dc2A4 TYR 93 HB2 0.02 0.01 0.19 -0.04 3.06 3.24 2dc2A4 TYR 93 HB3 -0.03 -0.05 0.00 -0.04 2.98 2.87 2dc2A4 TYR 93 HD2 -0.14 0.01 0.08 -0.04 7.15 7.06 2dc2A4 TYR 93 HE2 -0.29 0.07 0.02 -0.04 6.85 6.61 2dc2A4 VAL 94 H 0.34 0.57 0.37 -0.55 8.24 8.97 2dc2A4 VAL 94 HA 0.09 0.09 0.92 -0.75 4.13 4.47 2dc2A4 VAL 94 HB 0.09 0.04 0.02 -0.04 2.12 2.23 2dc2A4 VAL 94 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.90 2dc2A4 VAL 94 HG23 0.08 0.04 -0.17 -0.04 0.95 0.85 2dc2A4 ALA 95 H 0.03 0.11 0.05 -0.55 8.40 8.03 2dc2A4 ALA 95 HA 0.01 0.25 0.66 -0.75 4.34 4.51 2dc2A4 ALA 95 HB3 -0.05 0.03 -0.03 -0.04 1.41 1.32