============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 10 1.000 2.531 16.281 4.486 -99.200 -91.000 PHE 11 1.000 1.000 8.524 -0.014 -99.200 -91.000 HIS 17 0.900 6.836 -3.813 1.783 -99.200 -91.000 TYR 18 0.840 1.636 -4.756 7.944 -99.200 -91.000 PHE 21 1.000 2.345 -18.985 7.009 -99.200 -91.000 PHE 28 1.000 -1.078 -3.776 3.087 -99.200 -91.000 TYR 41 0.840 -9.669 8.484 -6.781 -99.200 -91.000 TRP 42 1.040 -6.961 2.288 -0.799 -99.200 -91.000 TRP6 42 1.020 -4.989 1.456 0.193 -99.200 -91.000 PHE 43 1.000 -5.646 3.547 -8.822 -99.200 -91.000 HIS 55 0.900 -10.696 -10.377 -1.378 -99.200 -91.000 TYR 56 0.840 -8.904 -6.260 -1.862 -99.200 -91.000 HIS 69 0.900 -10.726 -6.746 7.660 -99.200 -91.000 TYR 81 0.840 -2.588 -4.222 -1.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm2A2 GLY 1 HA2 0.00 -0.03 0.17 -0.51 4.01 3.64 2dm2A2 GLY 1 HA3 0.00 -0.03 0.11 -0.51 4.01 3.58 2dm2A2 SER 2 H 0.00 0.21 0.04 -0.55 8.46 8.16 2dm2A2 SER 2 HA 0.00 0.11 0.78 -0.75 4.49 4.63 2dm2A2 SER 2 HB2 0.00 0.08 -0.21 -0.04 3.95 3.78 2dm2A2 SER 2 HB3 0.00 -0.01 0.02 -0.04 3.93 3.91 2dm2A2 SER 3 H 0.00 0.16 0.08 -0.55 8.46 8.15 2dm2A2 SER 3 HA 0.00 0.06 0.35 -0.75 4.49 4.14 2dm2A2 SER 3 HB2 0.00 0.02 0.11 -0.04 3.95 4.05 2dm2A2 SER 3 HB3 0.00 -0.10 0.11 -0.04 3.93 3.90 2dm2A2 GLY 4 H 0.00 -0.03 -0.21 -0.55 8.43 7.65 2dm2A2 GLY 4 HA2 0.00 0.12 0.29 -0.51 4.01 3.91 2dm2A2 GLY 4 HA3 0.00 0.10 0.53 -0.51 4.01 4.13 2dm2A2 SER 5 H 0.00 0.10 0.06 -0.55 8.46 8.07 2dm2A2 SER 5 HA 0.00 0.10 0.54 -0.75 4.49 4.38 2dm2A2 SER 5 HB2 0.00 -0.05 0.08 -0.04 3.95 3.94 2dm2A2 SER 5 HB3 0.01 0.04 -0.02 -0.04 3.93 3.92 2dm2A2 SER 6 H 0.01 0.16 0.11 -0.55 8.46 8.19 2dm2A2 SER 6 HA 0.01 0.18 0.93 -0.75 4.49 4.85 2dm2A2 SER 6 HB2 0.00 0.09 -0.07 -0.04 3.95 3.94 2dm2A2 SER 6 HB3 0.00 -0.02 0.18 -0.04 3.93 4.05 2dm2A2 GLY 7 H 0.02 0.22 -0.04 -0.55 8.43 8.09 2dm2A2 GLY 7 HA2 0.06 0.18 0.66 -0.51 4.01 4.41 2dm2A2 GLY 7 HA3 0.04 -0.01 0.32 -0.51 4.01 3.85 2dm2A2 ALA 8 H 0.05 0.07 -0.03 -0.55 8.40 7.94 2dm2A2 ALA 8 HA 0.01 0.05 0.32 -0.75 4.34 3.97 2dm2A2 ALA 8 HB3 0.03 0.01 -0.11 -0.04 1.41 1.31 2dm2A2 PRO 9 HA -0.24 0.04 -0.15 -0.51 4.44 3.58 2dm2A2 PRO 9 HB2 -0.28 -0.12 -0.08 -0.04 2.28 1.75 2dm2A2 PRO 9 HB3 -0.19 0.18 0.14 -0.04 2.02 2.11 2dm2A2 PRO 9 HG2 -0.09 -0.19 -0.05 -0.04 2.03 1.66 2dm2A2 PRO 9 HG3 -0.09 0.07 0.06 -0.04 2.03 2.03 2dm2A2 PRO 9 HD2 -0.02 -0.04 0.06 -0.04 3.68 3.64 2dm2A2 PRO 9 HD3 -0.04 0.04 0.17 -0.04 3.65 3.78 2dm2A2 PHE 10 H -0.67 0.11 0.02 -0.55 8.34 7.25 2dm2A2 PHE 10 HA -0.15 0.11 0.65 -0.75 4.62 4.48 2dm2A2 PHE 10 HB2 -0.01 0.04 -0.10 -0.04 3.15 3.04 2dm2A2 PHE 10 HB3 -0.04 0.13 -0.24 -0.04 3.06 2.86 2dm2A2 PHE 10 HD2 -0.02 0.18 -0.31 -0.04 7.28 7.10 2dm2A2 PHE 10 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.29 2dm2A2 PHE 10 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 2dm2A2 PHE 11 H 0.11 0.17 0.06 -0.55 8.34 8.14 2dm2A2 PHE 11 HA -0.02 0.19 0.62 -0.75 4.62 4.66 2dm2A2 PHE 11 HB2 0.04 0.02 0.13 -0.04 3.15 3.30 2dm2A2 PHE 11 HB3 0.02 -0.03 -0.15 -0.04 3.06 2.86 2dm2A2 PHE 11 HD2 -0.02 0.04 -0.13 -0.04 7.28 7.14 2dm2A2 PHE 11 HE2 -0.09 0.01 -0.32 -0.04 7.38 6.95 2dm2A2 PHE 11 HZ -0.11 0.02 -0.38 -0.04 7.32 6.81 2dm2A2 GLU 12 H 0.10 0.60 0.34 -0.55 8.60 9.10 2dm2A2 GLU 12 HA 0.23 0.09 0.45 -0.75 4.29 4.30 2dm2A2 GLU 12 HB2 0.08 -0.03 0.11 -0.04 2.09 2.20 2dm2A2 GLU 12 HB3 0.12 -0.01 -0.02 -0.04 1.99 2.04 2dm2A2 GLU 12 HG2 0.18 0.07 -0.04 -0.04 2.34 2.51 2dm2A2 GLU 12 HG3 0.10 -0.01 -0.05 -0.04 2.34 2.34 2dm2A2 MET 13 H 0.15 0.13 -0.02 -0.55 8.47 8.18 2dm2A2 MET 13 HA 0.09 0.22 0.93 -0.75 4.52 5.01 2dm2A2 MET 13 HB2 0.08 0.02 -0.06 -0.04 2.15 2.15 2dm2A2 MET 13 HB3 0.10 -0.23 0.19 -0.04 2.03 2.05 2dm2A2 MET 13 HG2 0.09 0.19 -0.06 -0.04 2.63 2.80 2dm2A2 MET 13 HG3 0.07 0.03 0.02 -0.04 2.56 2.64 2dm2A2 MET 13 HE3 0.11 -0.03 -0.14 -0.04 2.10 2.01 2dm2A2 LYS 14 H 0.08 0.19 -0.08 -0.55 8.42 8.05 2dm2A2 LYS 14 HA -0.06 -0.05 0.32 -0.75 4.32 3.78 2dm2A2 LYS 14 HB2 0.01 -0.00 0.04 -0.04 1.87 1.88 2dm2A2 LYS 14 HB3 -0.03 0.07 0.08 -0.04 1.79 1.87 2dm2A2 LYS 14 HG2 0.07 0.04 0.03 -0.04 1.46 1.56 2dm2A2 LYS 14 HG3 0.03 0.02 0.05 -0.04 1.46 1.51 2dm2A2 LYS 14 HD2 -0.03 0.02 0.08 -0.04 1.69 1.72 2dm2A2 LYS 14 HD3 -0.14 -0.07 0.11 -0.04 1.68 1.53 2dm2A2 LYS 14 HE2 0.18 -0.01 0.06 -0.04 2.99 3.19 2dm2A2 LYS 14 HE3 0.07 0.02 0.06 -0.04 2.99 3.10 2dm2A2 LEU 15 H -0.12 0.01 0.20 -0.55 8.37 7.92 2dm2A2 LEU 15 HA 0.09 0.12 0.55 -0.75 4.35 4.35 2dm2A2 LEU 15 HB2 -0.07 0.13 0.22 -0.04 1.64 1.88 2dm2A2 LEU 15 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 2dm2A2 LEU 15 HG -0.13 -0.05 -0.01 -0.04 1.64 1.41 2dm2A2 LEU 15 HD13 -0.17 0.01 -0.25 -0.04 0.93 0.47 2dm2A2 LEU 15 HD23 0.23 0.04 -0.14 -0.04 0.89 0.98 2dm2A2 LYS 16 H 0.08 0.09 0.24 -0.55 8.42 8.29 2dm2A2 LYS 16 HA 0.03 0.17 0.74 -0.75 4.32 4.51 2dm2A2 LYS 16 HB2 -0.16 -0.00 0.14 -0.04 1.87 1.81 2dm2A2 LYS 16 HB3 -0.37 -0.00 0.14 -0.04 1.79 1.52 2dm2A2 LYS 16 HG2 -0.05 -0.02 0.07 -0.04 1.46 1.41 2dm2A2 LYS 16 HG3 0.00 0.11 -0.06 -0.04 1.46 1.47 2dm2A2 LYS 16 HD2 0.06 0.00 0.04 -0.04 1.69 1.75 2dm2A2 LYS 16 HD3 0.01 -0.01 0.04 -0.04 1.68 1.68 2dm2A2 LYS 16 HE2 0.05 -0.03 0.01 -0.04 2.99 2.98 2dm2A2 LYS 16 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2dm2A2 HIS 17 H -0.10 0.17 0.19 -0.55 8.41 8.11 2dm2A2 HIS 17 HA -0.11 0.24 1.04 -0.75 4.63 5.04 2dm2A2 HIS 17 HB2 -0.09 -0.02 0.11 -0.04 3.26 3.22 2dm2A2 HIS 17 HB3 -0.05 0.01 -0.06 -0.04 3.20 3.06 2dm2A2 HIS 17 HD2 -0.01 -0.01 -0.07 -0.04 6.97 6.84 2dm2A2 HIS 17 HE1 -0.03 0.08 -0.09 -0.04 7.75 7.66 2dm2A2 TYR 18 H -0.02 0.31 0.22 -0.55 8.29 8.24 2dm2A2 TYR 18 HA -0.01 0.17 0.96 -0.75 4.56 4.93 2dm2A2 TYR 18 HB2 -0.25 -0.02 0.08 -0.04 3.06 2.83 2dm2A2 TYR 18 HB3 -0.13 0.03 -0.01 -0.04 2.98 2.83 2dm2A2 TYR 18 HD2 -0.52 0.00 0.01 -0.04 7.15 6.60 2dm2A2 TYR 18 HE2 -0.19 0.00 0.06 -0.04 6.85 6.69 2dm2A2 LYS 19 H 0.13 0.21 0.12 -0.55 8.42 8.32 2dm2A2 LYS 19 HA 0.04 0.16 1.06 -0.75 4.32 4.82 2dm2A2 LYS 19 HB2 0.04 -0.02 -0.03 -0.04 1.87 1.81 2dm2A2 LYS 19 HB3 0.05 -0.01 0.17 -0.04 1.79 1.97 2dm2A2 LYS 19 HG2 -0.04 0.01 -0.20 -0.04 1.46 1.19 2dm2A2 LYS 19 HG3 -0.05 0.05 0.00 -0.04 1.46 1.42 2dm2A2 LYS 19 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 2dm2A2 LYS 19 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2dm2A2 LYS 19 HE2 -0.05 -0.01 -0.07 -0.04 2.99 2.82 2dm2A2 LYS 19 HE3 -0.12 0.02 -0.10 -0.04 2.99 2.75 2dm2A2 ILE 20 H 0.01 0.34 0.21 -0.55 8.25 8.27 2dm2A2 ILE 20 HA 0.15 0.17 0.92 -0.75 4.18 4.67 2dm2A2 ILE 20 HB 0.07 -0.01 0.12 -0.04 1.89 2.03 2dm2A2 ILE 20 HG12 0.01 -0.09 -0.14 -0.04 1.49 1.23 2dm2A2 ILE 20 HG13 0.03 -0.02 -0.16 -0.04 1.21 1.02 2dm2A2 ILE 20 HG23 -0.00 0.01 -0.20 -0.04 0.93 0.70 2dm2A2 ILE 20 HD13 -0.00 0.05 -0.25 -0.04 0.88 0.63 2dm2A2 PHE 21 H 0.31 0.14 0.19 -0.55 8.34 8.42 2dm2A2 PHE 21 HA 0.01 0.05 0.96 -0.75 4.62 4.89 2dm2A2 PHE 21 HB2 -0.00 -0.01 0.13 -0.04 3.15 3.22 2dm2A2 PHE 21 HB3 0.00 0.07 0.12 -0.04 3.06 3.21 2dm2A2 PHE 21 HD2 0.00 -0.02 -0.05 -0.04 7.28 7.17 2dm2A2 PHE 21 HE2 0.01 0.02 -0.05 -0.04 7.38 7.31 2dm2A2 PHE 21 HZ 0.01 -0.01 -0.04 -0.04 7.32 7.24 2dm2A2 GLU 22 H 0.10 0.53 0.31 -0.55 8.60 9.00 2dm2A2 GLU 22 HA 0.05 0.25 0.45 -0.75 4.29 4.29 2dm2A2 GLU 22 HB2 0.05 0.08 0.09 -0.04 2.09 2.27 2dm2A2 GLU 22 HB3 0.07 -0.13 0.21 -0.04 1.99 2.09 2dm2A2 GLU 22 HG2 0.04 -0.00 0.14 -0.04 2.34 2.48 2dm2A2 GLU 22 HG3 0.04 -0.06 0.08 -0.04 2.34 2.36 2dm2A2 GLY 23 H 0.03 0.49 0.24 -0.55 8.43 8.64 2dm2A2 GLY 23 HA2 0.01 -0.09 0.38 -0.51 4.01 3.80 2dm2A2 GLY 23 HA3 0.02 0.17 0.80 -0.51 4.01 4.49 2dm2A2 MET 24 H 0.05 0.35 -0.41 -0.55 8.47 7.91 2dm2A2 MET 24 HA -0.01 0.05 0.46 -0.75 4.52 4.26 2dm2A2 MET 24 HB2 0.07 0.11 0.20 -0.04 2.15 2.49 2dm2A2 MET 24 HB3 0.00 0.09 0.05 -0.04 2.03 2.13 2dm2A2 MET 24 HG2 -0.00 0.02 0.07 -0.04 2.63 2.68 2dm2A2 MET 24 HG3 0.04 -0.02 0.05 -0.04 2.56 2.59 2dm2A2 MET 24 HE3 -0.02 0.02 0.04 -0.04 2.10 2.10 2dm2A2 PRO 25 HA -0.16 0.39 0.43 -0.51 4.44 4.58 2dm2A2 PRO 25 HB2 -0.19 -0.05 -0.04 -0.04 2.28 1.96 2dm2A2 PRO 25 HB3 -0.13 0.07 0.14 -0.04 2.02 2.06 2dm2A2 PRO 25 HG2 -0.07 -0.03 0.02 -0.04 2.03 1.91 2dm2A2 PRO 25 HG3 -0.03 0.01 0.09 -0.04 2.03 2.05 2dm2A2 PRO 25 HD2 -0.04 -0.00 0.25 -0.04 3.68 3.84 2dm2A2 PRO 25 HD3 -0.04 0.20 0.27 -0.04 3.65 4.05 2dm2A2 VAL 26 H -0.29 0.25 0.21 -0.55 8.24 7.86 2dm2A2 VAL 26 HA -0.23 0.15 0.70 -0.75 4.13 4.00 2dm2A2 VAL 26 HB -0.08 0.11 -0.25 -0.04 2.12 1.86 2dm2A2 VAL 26 HG13 0.01 -0.04 -0.13 -0.04 0.97 0.77 2dm2A2 VAL 26 HG23 -0.31 0.00 -0.10 -0.04 0.95 0.50 2dm2A2 THR 27 H -0.42 0.22 0.10 -0.55 8.28 7.63 2dm2A2 THR 27 HA -0.09 0.43 1.00 -0.75 4.39 4.97 2dm2A2 THR 27 HB -0.22 -0.04 0.05 -0.04 4.32 4.06 2dm2A2 THR 27 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.04 2dm2A2 PHE 28 H 0.06 0.62 0.19 -0.55 8.34 8.66 2dm2A2 PHE 28 HA 0.16 0.18 0.99 -0.75 4.62 5.21 2dm2A2 PHE 28 HB2 -0.14 -0.05 0.07 -0.04 3.15 2.99 2dm2A2 PHE 28 HB3 0.14 0.01 -0.04 -0.04 3.06 3.13 2dm2A2 PHE 28 HD2 -0.08 -0.01 -0.09 -0.04 7.28 7.05 2dm2A2 PHE 28 HE2 -0.26 0.15 -0.02 -0.04 7.38 7.21 2dm2A2 PHE 28 HZ -0.23 0.14 0.03 -0.04 7.32 7.23 2dm2A2 THR 29 H 0.25 0.20 0.13 -0.55 8.28 8.31 2dm2A2 THR 29 HA 0.22 0.35 1.09 -0.75 4.39 5.30 2dm2A2 THR 29 HB 0.13 -0.02 0.04 -0.04 4.32 4.43 2dm2A2 THR 29 HG23 0.11 0.03 -0.12 -0.04 1.22 1.19 2dm2A2 CYS 30 H 0.22 0.66 0.23 -0.55 8.50 9.05 2dm2A2 CYS 30 HA 0.15 0.27 0.70 -0.75 4.58 4.94 2dm2A2 CYS 30 HB2 0.13 -0.01 -0.10 -0.04 2.97 2.95 2dm2A2 CYS 30 HB3 0.17 0.03 -0.30 -0.04 2.97 2.83 2dm2A2 ARG 31 H 0.14 0.23 0.14 -0.55 8.46 8.41 2dm2A2 ARG 31 HA 0.06 0.17 0.88 -0.75 4.34 4.70 2dm2A2 ARG 31 HB2 0.09 -0.17 0.20 -0.04 1.90 1.98 2dm2A2 ARG 31 HB3 0.04 0.09 0.00 -0.04 1.80 1.90 2dm2A2 ARG 31 HG2 0.05 0.06 -0.02 -0.04 1.67 1.72 2dm2A2 ARG 31 HG3 0.08 -0.02 -0.14 -0.04 1.67 1.55 2dm2A2 ARG 31 HD2 0.06 0.01 -0.05 -0.04 3.22 3.20 2dm2A2 ARG 31 HD3 0.07 -0.01 -0.07 -0.04 3.22 3.17 2dm2A2 VAL 32 H -0.01 0.26 0.20 -0.55 8.24 8.14 2dm2A2 VAL 32 HA -0.24 0.04 0.79 -0.75 4.13 3.97 2dm2A2 VAL 32 HB -0.12 0.07 0.10 -0.04 2.12 2.14 2dm2A2 VAL 32 HG13 -0.35 0.04 -0.13 -0.04 0.97 0.50 2dm2A2 VAL 32 HG23 0.01 -0.00 -0.19 -0.04 0.95 0.72 2dm2A2 ALA 33 H -0.52 0.21 0.13 -0.55 8.40 7.67 2dm2A2 ALA 33 HA -0.42 0.22 0.84 -0.75 4.34 4.22 2dm2A2 ALA 33 HB3 -1.82 -0.02 0.14 -0.04 1.41 -0.33 2dm2A2 GLY 34 H -0.35 0.07 0.06 -0.55 8.43 7.66 2dm2A2 GLY 34 HA2 -0.08 0.14 0.20 -0.51 4.01 3.76 2dm2A2 GLY 34 HA3 -0.16 0.13 0.64 -0.51 4.01 4.11 2dm2A2 ASN 35 H -0.04 0.33 0.15 -0.55 8.53 8.43 2dm2A2 ASN 35 HA -0.05 0.15 0.41 -0.75 4.76 4.51 2dm2A2 ASN 35 HB2 -0.02 -0.02 -0.03 -0.04 2.88 2.77 2dm2A2 ASN 35 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.72 2dm2A2 ASN 35 HD21 -0.04 0.01 -0.13 -0.04 7.03 6.82 2dm2A2 ASN 35 HD22 -0.04 -0.12 -0.35 -0.04 7.74 7.19 2dm2A2 PRO 36 HA -0.02 0.03 0.34 -0.51 4.44 4.27 2dm2A2 PRO 36 HB2 -0.02 0.09 -0.01 -0.04 2.28 2.29 2dm2A2 PRO 36 HB3 -0.01 0.00 0.10 -0.04 2.02 2.07 2dm2A2 PRO 36 HG2 -0.02 0.07 -0.03 -0.04 2.03 2.02 2dm2A2 PRO 36 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2dm2A2 PRO 36 HD2 -0.01 0.08 0.30 -0.04 3.68 4.01 2dm2A2 PRO 36 HD3 -0.01 0.06 0.19 -0.04 3.65 3.86 2dm2A2 LYS 37 H -0.03 0.04 0.11 -0.55 8.42 7.98 2dm2A2 LYS 37 HA -0.06 0.15 0.38 -0.75 4.32 4.03 2dm2A2 LYS 37 HB2 -0.03 -0.05 0.16 -0.04 1.87 1.91 2dm2A2 LYS 37 HB3 -0.03 -0.06 0.15 -0.04 1.79 1.80 2dm2A2 LYS 37 HG2 -0.03 -0.08 0.01 -0.04 1.46 1.32 2dm2A2 LYS 37 HG3 -0.05 0.10 -0.18 -0.04 1.46 1.28 2dm2A2 LYS 37 HD2 -0.06 0.15 0.04 -0.04 1.69 1.78 2dm2A2 LYS 37 HD3 -0.04 -0.06 0.05 -0.04 1.68 1.59 2dm2A2 LYS 37 HE2 -0.02 -0.09 0.04 -0.04 2.99 2.87 2dm2A2 LYS 37 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.92 2dm2A2 PRO 38 HA -0.06 0.12 0.59 -0.51 4.44 4.59 2dm2A2 PRO 38 HB2 -0.11 -0.20 -0.09 -0.04 2.28 1.84 2dm2A2 PRO 38 HB3 -0.08 0.04 -0.01 -0.04 2.02 1.92 2dm2A2 PRO 38 HG2 -0.14 -0.11 -0.04 -0.04 2.03 1.70 2dm2A2 PRO 38 HG3 -0.15 0.10 -0.10 -0.04 2.03 1.84 2dm2A2 PRO 38 HD2 -0.10 -0.02 0.11 -0.04 3.68 3.63 2dm2A2 PRO 38 HD3 -0.09 0.27 -0.22 -0.04 3.65 3.57 2dm2A2 LYS 39 H -0.07 0.23 0.30 -0.55 8.42 8.33 2dm2A2 LYS 39 HA -0.20 0.08 0.58 -0.75 4.32 4.03 2dm2A2 LYS 39 HB2 -0.06 -0.07 0.16 -0.04 1.87 1.86 2dm2A2 LYS 39 HB3 -0.35 0.04 0.04 -0.04 1.79 1.47 2dm2A2 LYS 39 HG2 -0.05 0.07 0.04 -0.04 1.46 1.48 2dm2A2 LYS 39 HG3 0.00 0.02 0.11 -0.04 1.46 1.55 2dm2A2 LYS 39 HD2 0.06 -0.00 0.01 -0.04 1.69 1.71 2dm2A2 LYS 39 HD3 0.19 -0.02 0.01 -0.04 1.68 1.81 2dm2A2 LYS 39 HE2 0.10 0.01 0.01 -0.04 2.99 3.07 2dm2A2 LYS 39 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 2dm2A2 ILE 40 H -0.33 0.16 0.24 -0.55 8.25 7.77 2dm2A2 ILE 40 HA -0.29 0.29 0.96 -0.75 4.18 4.38 2dm2A2 ILE 40 HB -0.12 -0.02 0.09 -0.04 1.89 1.80 2dm2A2 ILE 40 HG12 -0.14 0.19 -0.08 -0.04 1.49 1.42 2dm2A2 ILE 40 HG13 -0.08 -0.04 -0.03 -0.04 1.21 1.02 2dm2A2 ILE 40 HG23 -0.28 -0.04 -0.13 -0.04 0.93 0.44 2dm2A2 ILE 40 HD13 -0.16 -0.01 -0.23 -0.04 0.88 0.44 2dm2A2 TYR 41 H -0.20 0.37 0.25 -0.55 8.29 8.16 2dm2A2 TYR 41 HA -0.15 0.13 0.91 -0.75 4.56 4.70 2dm2A2 TYR 41 HB2 -0.08 0.00 0.10 -0.04 3.06 3.04 2dm2A2 TYR 41 HB3 -0.49 0.02 -0.01 -0.04 2.98 2.46 2dm2A2 TYR 41 HD2 0.01 0.03 -0.05 -0.04 7.15 7.10 2dm2A2 TYR 41 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 2dm2A2 TRP 42 H 0.07 0.19 0.15 -0.55 7.97 7.82 2dm2A2 TRP 42 HA -0.16 0.12 0.80 -0.75 4.62 4.62 2dm2A2 TRP 42 HB2 -0.15 0.02 0.12 -0.04 3.23 3.17 2dm2A2 TRP 42 HB3 -0.17 0.01 -0.06 -0.04 3.23 2.97 2dm2A2 TRP 42 HD1 -0.06 0.05 -0.10 -0.04 7.22 7.06 2dm2A2 TRP 42 HE1 0.00 0.01 -0.13 -0.04 10.20 10.05 2dm2A2 TRP 42 HE3 0.03 0.01 -0.09 -0.04 7.59 7.50 2dm2A2 TRP 42 HZ2 0.06 0.02 -0.19 -0.04 7.44 7.29 2dm2A2 TRP 42 HZ3 -0.07 -0.03 -0.14 -0.04 7.13 6.85 2dm2A2 TRP 42 HH2 0.03 0.02 -0.21 -0.04 7.19 7.00 2dm2A2 PHE 43 H 0.11 0.40 0.35 -0.55 8.34 8.65 2dm2A2 PHE 43 HA 0.02 0.41 1.12 -0.75 4.62 5.41 2dm2A2 PHE 43 HB2 -0.02 0.10 0.21 -0.04 3.15 3.40 2dm2A2 PHE 43 HB3 -0.02 -0.17 0.03 -0.04 3.06 2.86 2dm2A2 PHE 43 HD2 -0.01 0.09 -0.16 -0.04 7.28 7.16 2dm2A2 PHE 43 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.23 2dm2A2 PHE 43 HZ -0.08 -0.01 -0.11 -0.04 7.32 7.09 2dm2A2 LYS 44 H 0.08 0.62 0.28 -0.55 8.42 8.84 2dm2A2 LYS 44 HA -0.20 0.19 0.99 -0.75 4.32 4.54 2dm2A2 LYS 44 HB2 -0.12 0.02 0.02 -0.04 1.87 1.75 2dm2A2 LYS 44 HB3 -0.14 0.07 -0.05 -0.04 1.79 1.62 2dm2A2 LYS 44 HG2 -0.63 0.03 -0.27 -0.04 1.46 0.54 2dm2A2 LYS 44 HG3 -0.54 -0.01 -0.14 -0.04 1.46 0.73 2dm2A2 LYS 44 HD2 -0.69 -0.02 -0.12 -0.04 1.69 0.82 2dm2A2 LYS 44 HD3 -1.67 -0.01 -0.12 -0.04 1.68 -0.16 2dm2A2 LYS 44 HE2 -0.02 -0.04 -0.09 -0.04 2.99 2.80 2dm2A2 LYS 44 HE3 -0.11 0.02 -0.15 -0.04 2.99 2.71 2dm2A2 ASP 45 H -0.05 0.45 0.16 -0.55 8.40 8.41 2dm2A2 ASP 45 HA -0.01 0.07 0.35 -0.75 4.63 4.28 2dm2A2 ASP 45 HB2 -0.02 -0.06 -0.18 -0.04 2.71 2.41 2dm2A2 ASP 45 HB3 -0.01 0.14 0.07 -0.04 2.70 2.86 2dm2A2 GLY 46 H 0.02 -0.04 -0.53 -0.55 8.43 7.33 2dm2A2 GLY 46 HA2 -0.04 -0.01 0.19 -0.51 4.01 3.65 2dm2A2 GLY 46 HA3 -0.02 0.17 0.67 -0.51 4.01 4.32 2dm2A2 LYS 47 H 0.08 -0.10 -0.08 -0.55 8.42 7.77 2dm2A2 LYS 47 HA 0.07 0.19 0.88 -0.75 4.32 4.71 2dm2A2 LYS 47 HB2 0.04 -0.01 0.05 -0.04 1.87 1.90 2dm2A2 LYS 47 HB3 0.02 0.13 -0.16 -0.04 1.79 1.74 2dm2A2 LYS 47 HG2 0.01 0.04 -0.05 -0.04 1.46 1.43 2dm2A2 LYS 47 HG3 0.02 -0.31 0.04 -0.04 1.46 1.17 2dm2A2 LYS 47 HD2 0.04 -0.09 -1.13 -0.04 1.69 0.47 2dm2A2 LYS 47 HD3 0.04 0.03 -0.18 -0.04 1.68 1.54 2dm2A2 LYS 47 HE2 0.02 -0.05 -0.17 -0.04 2.99 2.75 2dm2A2 LYS 47 HE3 0.08 -0.07 -0.21 -0.04 2.99 2.76 2dm2A2 GLN 48 H 0.09 0.17 0.14 -0.55 8.47 8.32 2dm2A2 GLN 48 HA 0.04 0.23 0.86 -0.75 4.36 4.74 2dm2A2 GLN 48 HB2 0.13 0.01 0.04 -0.04 2.15 2.29 2dm2A2 GLN 48 HB3 0.06 -0.03 0.14 -0.04 2.02 2.15 2dm2A2 GLN 48 HG2 0.03 0.03 -0.38 -0.04 2.40 2.04 2dm2A2 GLN 48 HG3 -0.02 0.04 0.02 -0.04 2.39 2.39 2dm2A2 GLN 48 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 2dm2A2 GLN 48 HE22 0.02 -0.01 -0.02 -0.04 7.69 7.64 2dm2A2 ILE 49 H -0.02 0.40 0.24 -0.55 8.25 8.32 2dm2A2 ILE 49 HA 0.06 0.06 0.68 -0.75 4.18 4.23 2dm2A2 ILE 49 HB -0.02 0.01 0.05 -0.04 1.89 1.89 2dm2A2 ILE 49 HG12 -0.03 -0.01 -0.09 -0.04 1.49 1.33 2dm2A2 ILE 49 HG13 -0.06 0.01 -0.18 -0.04 1.21 0.94 2dm2A2 ILE 49 HG23 0.08 -0.03 -0.07 -0.04 0.93 0.88 2dm2A2 ILE 49 HD13 -0.51 -0.01 -0.20 -0.04 0.88 0.12 2dm2A2 SER 50 H 0.08 0.08 0.19 -0.55 8.46 8.26 2dm2A2 SER 50 HA 0.05 0.20 0.60 -0.75 4.49 4.58 2dm2A2 SER 50 HB2 0.04 0.07 0.10 -0.04 3.95 4.13 2dm2A2 SER 50 HB3 0.05 -0.07 0.09 -0.04 3.93 3.96 2dm2A2 PRO 51 HA 0.04 0.12 0.47 -0.51 4.44 4.56 2dm2A2 PRO 51 HB2 0.03 0.06 0.04 -0.04 2.28 2.37 2dm2A2 PRO 51 HB3 0.05 0.06 0.15 -0.04 2.02 2.23 2dm2A2 PRO 51 HG2 0.04 0.01 0.09 -0.04 2.03 2.12 2dm2A2 PRO 51 HG3 0.05 0.08 0.11 -0.04 2.03 2.22 2dm2A2 PRO 51 HD2 0.04 0.04 0.25 -0.04 3.68 3.98 2dm2A2 PRO 51 HD3 0.06 0.25 0.26 -0.04 3.65 4.17 2dm2A2 LYS 52 H 0.04 0.06 -0.23 -0.55 8.42 7.74 2dm2A2 LYS 52 HA 0.02 0.27 0.79 -0.75 4.32 4.64 2dm2A2 LYS 52 HB2 0.02 -0.03 0.06 -0.04 1.87 1.88 2dm2A2 LYS 52 HB3 0.02 0.01 0.16 -0.04 1.79 1.94 2dm2A2 LYS 52 HG2 0.02 -0.09 -0.14 -0.04 1.46 1.21 2dm2A2 LYS 52 HG3 0.02 0.00 0.00 -0.04 1.46 1.44 2dm2A2 LYS 52 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 2dm2A2 LYS 52 HD3 0.02 0.12 -0.10 -0.04 1.68 1.68 2dm2A2 LYS 52 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2dm2A2 LYS 52 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dm2A2 SER 53 H 0.05 0.34 -0.53 -0.55 8.46 7.78 2dm2A2 SER 53 HA 0.04 0.00 0.58 -0.75 4.49 4.36 2dm2A2 SER 53 HB2 0.08 -0.09 0.15 -0.04 3.95 4.05 2dm2A2 SER 53 HB3 0.12 0.34 0.24 -0.04 3.93 4.59 2dm2A2 ASP 54 H 0.03 0.16 0.20 -0.55 8.40 8.25 2dm2A2 ASP 54 HA 0.01 0.10 0.24 -0.75 4.63 4.22 2dm2A2 ASP 54 HB2 0.02 -0.08 0.11 -0.04 2.71 2.72 2dm2A2 ASP 54 HB3 0.00 0.02 -0.00 -0.04 2.70 2.68 2dm2A2 HIS 55 H 0.05 -0.06 -0.41 -0.55 8.41 7.45 2dm2A2 HIS 55 HA -0.14 0.02 0.43 -0.75 4.63 4.18 2dm2A2 HIS 55 HB2 -0.19 -0.04 0.07 -0.04 3.26 3.07 2dm2A2 HIS 55 HB3 -0.44 -0.06 0.08 -0.04 3.20 2.73 2dm2A2 HIS 55 HD2 -0.14 -0.03 -0.01 -0.04 6.97 6.76 2dm2A2 HIS 55 HE1 -0.17 -0.06 0.00 -0.04 7.75 7.47 2dm2A2 TYR 56 H 0.04 -0.03 -0.05 -0.55 8.29 7.70 2dm2A2 TYR 56 HA 0.00 0.24 0.88 -0.75 4.56 4.92 2dm2A2 TYR 56 HB2 0.01 -0.01 0.11 -0.04 3.06 3.12 2dm2A2 TYR 56 HB3 -0.07 -0.02 -0.06 -0.04 2.98 2.79 2dm2A2 TYR 56 HD2 0.04 0.02 -0.07 -0.04 7.15 7.10 2dm2A2 TYR 56 HE2 0.10 0.01 -0.10 -0.04 6.85 6.82 2dm2A2 THR 57 H 0.13 0.64 0.36 -0.55 8.28 8.87 2dm2A2 THR 57 HA 0.03 0.22 0.91 -0.75 4.39 4.80 2dm2A2 THR 57 HB 0.05 -0.09 0.19 -0.04 4.32 4.43 2dm2A2 THR 57 HG23 -0.05 -0.00 -0.13 -0.04 1.22 1.01 2dm2A2 ILE 58 H 0.00 0.33 0.15 -0.55 8.25 8.17 2dm2A2 ILE 58 HA -0.06 0.21 0.97 -0.75 4.18 4.54 2dm2A2 ILE 58 HB -0.00 0.03 0.19 -0.04 1.89 2.08 2dm2A2 ILE 58 HG12 -0.40 -0.04 -0.12 -0.04 1.49 0.89 2dm2A2 ILE 58 HG13 -0.13 -0.07 -0.34 -0.04 1.21 0.64 2dm2A2 ILE 58 HG23 0.05 0.01 -0.12 -0.04 0.93 0.83 2dm2A2 ILE 58 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 2dm2A2 GLN 59 H 0.00 0.44 0.26 -0.55 8.47 8.63 2dm2A2 GLN 59 HA 0.01 0.19 0.94 -0.75 4.36 4.74 2dm2A2 GLN 59 HB2 0.00 0.01 -0.06 -0.04 2.15 2.06 2dm2A2 GLN 59 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 2dm2A2 GLN 59 HG2 -0.04 -0.01 -0.11 -0.04 2.40 2.20 2dm2A2 GLN 59 HG3 -0.02 0.03 -0.48 -0.04 2.39 1.88 2dm2A2 GLN 59 HE21 -0.11 -0.03 -0.10 -0.04 6.97 6.69 2dm2A2 GLN 59 HE22 -0.08 -0.00 -0.08 -0.04 7.69 7.48 2dm2A2 ARG 60 H 0.01 0.16 0.14 -0.55 8.46 8.22 2dm2A2 ARG 60 HA 0.04 0.17 0.80 -0.75 4.34 4.59 2dm2A2 ARG 60 HB2 0.02 -0.00 -0.00 -0.04 1.90 1.88 2dm2A2 ARG 60 HB3 0.01 -0.00 0.07 -0.04 1.80 1.85 2dm2A2 ARG 60 HG2 0.02 0.12 -0.07 -0.04 1.67 1.70 2dm2A2 ARG 60 HG3 0.02 0.02 -0.05 -0.04 1.67 1.62 2dm2A2 ARG 60 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 2dm2A2 ARG 60 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.16 2dm2A2 ASP 61 H 0.04 0.24 0.01 -0.55 8.40 8.14 2dm2A2 ASP 61 HA 0.02 0.20 0.61 -0.75 4.63 4.69 2dm2A2 ASP 61 HB2 0.04 0.13 0.14 -0.04 2.71 2.98 2dm2A2 ASP 61 HB3 0.03 -0.22 0.13 -0.04 2.70 2.60 2dm2A2 LEU 62 H 0.01 0.17 0.15 -0.55 8.37 8.16 2dm2A2 LEU 62 HA 0.01 0.16 0.44 -0.75 4.35 4.20 2dm2A2 LEU 62 HB2 0.01 -0.03 0.11 -0.04 1.64 1.68 2dm2A2 LEU 62 HB3 0.01 0.05 0.07 -0.04 1.64 1.73 2dm2A2 LEU 62 HG 0.01 -0.04 0.10 -0.04 1.64 1.67 2dm2A2 LEU 62 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2dm2A2 LEU 62 HD23 0.00 0.02 0.03 -0.04 0.89 0.90 2dm2A2 ASP 63 H 0.02 0.02 -0.18 -0.55 8.40 7.71 2dm2A2 ASP 63 HA 0.01 0.26 0.72 -0.75 4.63 4.86 2dm2A2 ASP 63 HB2 0.02 -0.03 0.09 -0.04 2.71 2.74 2dm2A2 ASP 63 HB3 0.01 0.08 0.13 -0.04 2.70 2.87 2dm2A2 GLY 64 H 0.01 0.41 -0.77 -0.55 8.43 7.54 2dm2A2 GLY 64 HA2 0.01 0.06 0.22 -0.51 4.01 3.80 2dm2A2 GLY 64 HA3 -0.00 0.09 0.31 -0.51 4.01 3.90 2dm2A2 THR 65 H 0.03 -0.17 -0.68 -0.55 8.28 6.92 2dm2A2 THR 65 HA 0.05 0.12 0.65 -0.75 4.39 4.46 2dm2A2 THR 65 HB 0.05 -0.12 0.03 -0.04 4.32 4.25 2dm2A2 THR 65 HG23 0.09 0.05 -0.21 -0.04 1.22 1.11 2dm2A2 CYS 66 H 0.11 0.22 0.33 -0.55 8.50 8.61 2dm2A2 CYS 66 HA 0.16 0.11 0.49 -0.75 4.58 4.58 2dm2A2 CYS 66 HB2 0.30 -0.01 0.14 -0.04 2.97 3.36 2dm2A2 CYS 66 HB3 0.51 -0.02 0.01 -0.04 2.97 3.43 2dm2A2 SER 67 H 0.13 0.30 0.23 -0.55 8.46 8.57 2dm2A2 SER 67 HA 0.16 0.30 0.88 -0.75 4.49 5.07 2dm2A2 SER 67 HB2 0.09 -0.00 -0.14 -0.04 3.95 3.85 2dm2A2 SER 67 HB3 0.06 0.01 0.03 -0.04 3.93 3.99 2dm2A2 LEU 68 H 0.01 0.70 0.30 -0.55 8.37 8.84 2dm2A2 LEU 68 HA -0.17 0.27 0.84 -0.75 4.35 4.54 2dm2A2 LEU 68 HB2 -0.98 -0.00 0.04 -0.04 1.64 0.65 2dm2A2 LEU 68 HB3 -0.18 -0.09 0.03 -0.04 1.64 1.37 2dm2A2 LEU 68 HG -0.10 0.01 -0.05 -0.04 1.64 1.46 2dm2A2 LEU 68 HD13 -0.69 -0.01 -0.16 -0.04 0.93 0.04 2dm2A2 LEU 68 HD23 -0.29 -0.01 -0.15 -0.04 0.89 0.40 2dm2A2 HIS 69 H 0.05 0.31 0.30 -0.55 8.41 8.53 2dm2A2 HIS 69 HA -0.02 0.35 1.01 -0.75 4.63 5.21 2dm2A2 HIS 69 HB2 -0.04 0.02 -0.06 -0.04 3.26 3.15 2dm2A2 HIS 69 HB3 -0.03 0.06 0.14 -0.04 3.20 3.33 2dm2A2 HIS 69 HD2 -0.05 -0.00 -0.05 -0.04 6.97 6.82 2dm2A2 HIS 69 HE1 -0.06 -0.03 -0.06 -0.04 7.75 7.57 2dm2A2 THR 70 H -0.47 0.48 0.21 -0.55 8.28 7.94 2dm2A2 THR 70 HA -0.15 0.40 1.08 -0.75 4.39 4.96 2dm2A2 THR 70 HB -0.08 -0.05 0.04 -0.04 4.32 4.18 2dm2A2 THR 70 HG23 -0.32 -0.06 -0.14 -0.04 1.22 0.66 2dm2A2 THR 71 H -0.09 0.35 0.13 -0.55 8.28 8.13 2dm2A2 THR 71 HA -0.07 0.02 0.40 -0.75 4.39 3.99 2dm2A2 THR 71 HB 0.13 0.01 0.13 -0.04 4.32 4.55 2dm2A2 THR 71 HG23 -0.09 0.04 0.07 -0.04 1.22 1.19 2dm2A2 ALA 72 H -0.28 0.11 -0.24 -0.55 8.40 7.44 2dm2A2 ALA 72 HA -0.07 0.36 0.85 -0.75 4.34 4.73 2dm2A2 ALA 72 HB3 -0.07 -0.02 -0.05 -0.04 1.41 1.23 2dm2A2 SER 73 H -0.03 0.27 -0.10 -0.55 8.46 8.06 2dm2A2 SER 73 HA 0.06 0.14 0.87 -0.75 4.49 4.80 2dm2A2 SER 73 HB2 0.07 -0.05 -0.12 -0.04 3.95 3.81 2dm2A2 SER 73 HB3 0.00 0.10 -0.15 -0.04 3.93 3.84 2dm2A2 THR 74 H 0.12 0.22 0.01 -0.55 8.28 8.08 2dm2A2 THR 74 HA 0.05 0.17 0.69 -0.75 4.39 4.54 2dm2A2 THR 74 HB 0.04 -0.05 0.10 -0.04 4.32 4.36 2dm2A2 THR 74 HG23 0.05 0.04 -0.11 -0.04 1.22 1.16 2dm2A2 LEU 75 H 0.03 0.22 0.13 -0.55 8.37 8.21 2dm2A2 LEU 75 HA 0.03 0.11 0.34 -0.75 4.35 4.08 2dm2A2 LEU 75 HB2 0.02 0.01 0.10 -0.04 1.64 1.72 2dm2A2 LEU 75 HB3 0.02 0.09 0.11 -0.04 1.64 1.81 2dm2A2 LEU 75 HG 0.01 0.09 -0.04 -0.04 1.64 1.66 2dm2A2 LEU 75 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 2dm2A2 LEU 75 HD23 0.01 0.01 0.06 -0.04 0.89 0.93 2dm2A2 ASP 76 H 0.04 -0.06 -0.77 -0.55 8.40 7.07 2dm2A2 ASP 76 HA 0.02 0.24 0.62 -0.75 4.63 4.75 2dm2A2 ASP 76 HB2 -0.00 0.07 0.08 -0.04 2.71 2.82 2dm2A2 ASP 76 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 2dm2A2 ASP 77 H 0.08 0.48 -0.35 -0.55 8.40 8.06 2dm2A2 ASP 77 HA 0.14 0.17 0.64 -0.75 4.63 4.83 2dm2A2 ASP 77 HB2 0.31 -0.00 0.02 -0.04 2.71 3.00 2dm2A2 ASP 77 HB3 0.18 -0.15 0.02 -0.04 2.70 2.71 2dm2A2 ASP 78 H 0.08 0.12 -0.38 -0.55 8.40 7.67 2dm2A2 ASP 78 HA 0.12 0.00 0.46 -0.75 4.63 4.46 2dm2A2 ASP 78 HB2 0.05 -0.15 0.02 -0.04 2.71 2.59 2dm2A2 ASP 78 HB3 0.04 0.14 0.15 -0.04 2.70 3.00 2dm2A2 GLY 79 H 0.13 0.12 0.12 -0.55 8.43 8.25 2dm2A2 GLY 79 HA2 0.04 0.10 0.42 -0.51 4.01 4.06 2dm2A2 GLY 79 HA3 0.04 0.00 0.33 -0.51 4.01 3.87 2dm2A2 ASN 80 H 0.03 0.16 0.10 -0.55 8.53 8.27 2dm2A2 ASN 80 HA 0.08 0.34 1.04 -0.75 4.76 5.47 2dm2A2 ASN 80 HB2 0.03 0.06 0.09 -0.04 2.88 3.02 2dm2A2 ASN 80 HB3 0.03 0.06 0.04 -0.04 2.79 2.88 2dm2A2 ASN 80 HD21 0.01 0.04 -0.01 -0.04 7.03 7.03 2dm2A2 ASN 80 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 2dm2A2 TYR 81 H 0.25 0.35 0.10 -0.55 8.29 8.44 2dm2A2 TYR 81 HA -0.00 0.18 0.70 -0.75 4.56 4.68 2dm2A2 TYR 81 HB2 -0.20 -0.09 0.05 -0.04 3.06 2.78 2dm2A2 TYR 81 HB3 0.01 0.01 -0.02 -0.04 2.98 2.94 2dm2A2 TYR 81 HD2 -0.01 -0.05 -0.16 -0.04 7.15 6.88 2dm2A2 TYR 81 HE2 -0.15 0.04 -0.14 -0.04 6.85 6.56 2dm2A2 THR 82 H 0.12 0.50 0.32 -0.55 8.28 8.68 2dm2A2 THR 82 HA 0.01 0.28 0.91 -0.75 4.39 4.84 2dm2A2 THR 82 HB 0.13 -0.12 0.11 -0.04 4.32 4.40 2dm2A2 THR 82 HG23 0.01 0.02 -0.10 -0.04 1.22 1.10 2dm2A2 ILE 83 H -0.11 0.29 0.12 -0.55 8.25 8.00 2dm2A2 ILE 83 HA -0.16 0.40 1.14 -0.75 4.18 4.81 2dm2A2 ILE 83 HB -1.12 -0.03 -0.08 -0.04 1.89 0.62 2dm2A2 ILE 83 HG12 -0.07 -0.02 -0.39 -0.04 1.49 0.97 2dm2A2 ILE 83 HG13 -0.48 0.02 -0.01 -0.04 1.21 0.71 2dm2A2 ILE 83 HG23 -0.40 -0.02 -0.11 -0.04 0.93 0.36 2dm2A2 ILE 83 HD13 -0.71 -0.00 -0.17 -0.04 0.88 -0.04 2dm2A2 MET 84 H 0.00 0.38 0.30 -0.55 8.47 8.60 2dm2A2 MET 84 HA 0.15 0.18 0.99 -0.75 4.52 5.09 2dm2A2 MET 84 HB2 0.13 -0.01 -0.05 -0.04 2.15 2.17 2dm2A2 MET 84 HB3 0.31 -0.04 0.02 -0.04 2.03 2.28 2dm2A2 MET 84 HG2 0.13 0.02 -0.42 -0.04 2.63 2.32 2dm2A2 MET 84 HG3 0.08 0.19 -0.02 -0.04 2.56 2.77 2dm2A2 MET 84 HE3 0.20 -0.02 -0.14 -0.04 2.10 2.10 2dm2A2 ALA 85 H 0.01 0.52 0.26 -0.55 8.40 8.64 2dm2A2 ALA 85 HA -0.09 0.39 1.00 -0.75 4.34 4.88 2dm2A2 ALA 85 HB3 -0.19 -0.02 -0.06 -0.04 1.41 1.10 2dm2A2 ALA 86 H -0.06 0.49 0.23 -0.55 8.40 8.51 2dm2A2 ALA 86 HA 0.03 0.12 0.95 -0.75 4.34 4.68 2dm2A2 ALA 86 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 2dm2A2 ASN 87 H -0.00 0.22 0.11 -0.55 8.53 8.30 2dm2A2 ASN 87 HA -0.02 0.24 0.74 -0.75 4.76 4.96 2dm2A2 ASN 87 HB2 -0.06 0.02 -0.18 -0.04 2.88 2.62 2dm2A2 ASN 87 HB3 -0.03 -0.08 0.15 -0.04 2.79 2.79 2dm2A2 ASN 87 HD21 -0.03 0.35 0.02 -0.04 7.03 7.34 2dm2A2 ASN 87 HD22 -0.02 -0.19 -0.01 -0.04 7.74 7.48 2dm2A2 PRO 88 HA 0.00 0.08 0.40 -0.51 4.44 4.41 2dm2A2 PRO 88 HB2 0.00 0.04 0.10 -0.04 2.28 2.38 2dm2A2 PRO 88 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 2dm2A2 PRO 88 HG2 -0.01 0.09 0.03 -0.04 2.03 2.11 2dm2A2 PRO 88 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 2dm2A2 PRO 88 HD2 -0.02 0.22 0.14 -0.04 3.68 3.99 2dm2A2 PRO 88 HD3 -0.01 0.14 0.11 -0.04 3.65 3.85 2dm2A2 GLN 89 H -0.01 -0.03 -0.82 -0.55 8.47 7.06 2dm2A2 GLN 89 HA 0.00 0.23 0.87 -0.75 4.36 4.70 2dm2A2 GLN 89 HB2 0.00 0.08 -0.15 -0.04 2.15 2.04 2dm2A2 GLN 89 HB3 0.01 -0.12 -0.01 -0.04 2.02 1.85 2dm2A2 GLN 89 HG2 0.00 0.12 -0.19 -0.04 2.40 2.29 2dm2A2 GLN 89 HG3 -0.00 0.05 -0.21 -0.04 2.39 2.19 2dm2A2 GLN 89 HE21 0.00 0.24 -0.04 -0.04 6.97 7.14 2dm2A2 GLN 89 HE22 0.01 -0.09 -0.10 -0.04 7.69 7.47 2dm2A2 GLY 90 H -0.00 0.16 -0.10 -0.55 8.43 7.93 2dm2A2 GLY 90 HA2 0.00 0.01 0.37 -0.51 4.01 3.88 2dm2A2 GLY 90 HA3 0.00 0.11 0.57 -0.51 4.01 4.18 2dm2A2 ARG 91 H 0.00 0.18 0.18 -0.55 8.46 8.27 2dm2A2 ARG 91 HA -0.02 0.21 1.10 -0.75 4.34 4.88 2dm2A2 ARG 91 HB2 0.02 0.14 0.12 -0.04 1.90 2.14 2dm2A2 ARG 91 HB3 0.01 -0.13 0.17 -0.04 1.80 1.81 2dm2A2 ARG 91 HG2 0.01 -0.08 0.17 -0.04 1.67 1.73 2dm2A2 ARG 91 HG3 0.01 0.00 0.14 -0.04 1.67 1.79 2dm2A2 ARG 91 HD2 0.02 -0.01 0.02 -0.04 3.22 3.22 2dm2A2 ARG 91 HD3 0.01 -0.02 0.02 -0.04 3.22 3.20 2dm2A2 ILE 92 H -0.06 0.18 0.20 -0.55 8.25 8.03 2dm2A2 ILE 92 HA 0.05 0.20 0.94 -0.75 4.18 4.62 2dm2A2 ILE 92 HB 0.11 -0.03 0.15 -0.04 1.89 2.08 2dm2A2 ILE 92 HG12 -0.28 0.02 -0.06 -0.04 1.49 1.13 2dm2A2 ILE 92 HG13 -0.43 -0.05 -0.32 -0.04 1.21 0.38 2dm2A2 ILE 92 HG23 -0.01 0.03 -0.10 -0.04 0.93 0.81 2dm2A2 ILE 92 HD13 -0.82 -0.03 -0.42 -0.04 0.88 -0.44 2dm2A2 SER 93 H 0.22 0.23 0.26 -0.55 8.46 8.63 2dm2A2 SER 93 HA 0.25 0.20 0.96 -0.75 4.49 5.15 2dm2A2 SER 93 HB2 0.05 0.08 0.16 -0.04 3.95 4.20 2dm2A2 SER 93 HB3 0.07 0.02 -0.13 -0.04 3.93 3.86 2dm2A2 CYS 94 H -0.04 0.71 0.43 -0.55 8.50 9.06 2dm2A2 CYS 94 HA -0.19 0.17 0.82 -0.75 4.58 4.62 2dm2A2 CYS 94 HB2 -1.58 -0.01 -0.20 -0.04 2.97 1.14 2dm2A2 CYS 94 HB3 -0.55 -0.04 -0.01 -0.04 2.97 2.33 2dm2A2 THR 95 H -0.16 0.22 0.26 -0.55 8.28 8.05 2dm2A2 THR 95 HA -0.04 0.35 0.94 -0.75 4.39 4.88 2dm2A2 THR 95 HB -0.02 -0.04 0.03 -0.04 4.32 4.25 2dm2A2 THR 95 HG23 0.01 0.06 0.06 -0.04 1.22 1.30 2dm2A2 GLY 96 H -0.00 0.62 0.33 -0.55 8.43 8.84 2dm2A2 GLY 96 HA2 -0.14 0.25 0.84 -0.51 4.01 4.45 2dm2A2 GLY 96 HA3 -0.24 -0.01 0.30 -0.51 4.01 3.54 2dm2A2 ARG 97 H -0.48 0.32 0.22 -0.55 8.46 7.97 2dm2A2 ARG 97 HA -0.06 0.27 1.02 -0.75 4.34 4.82 2dm2A2 ARG 97 HB2 -0.11 0.03 -0.08 -0.04 1.90 1.69 2dm2A2 ARG 97 HB3 -0.81 -0.04 0.03 -0.04 1.80 0.94 2dm2A2 ARG 97 HG2 0.05 -0.04 -0.05 -0.04 1.67 1.59 2dm2A2 ARG 97 HG3 -0.03 0.04 -0.03 -0.04 1.67 1.60 2dm2A2 ARG 97 HD2 0.03 0.04 0.12 -0.04 3.22 3.36 2dm2A2 ARG 97 HD3 0.01 0.16 0.27 -0.04 3.22 3.62 2dm2A2 LEU 98 H 0.03 0.38 0.26 -0.55 8.37 8.49 2dm2A2 LEU 98 HA 0.08 0.24 0.93 -0.75 4.35 4.84 2dm2A2 LEU 98 HB2 0.19 -0.09 0.01 -0.04 1.64 1.71 2dm2A2 LEU 98 HB3 0.14 0.00 -0.14 -0.04 1.64 1.61 2dm2A2 LEU 98 HG 0.11 -0.01 -0.30 -0.04 1.64 1.41 2dm2A2 LEU 98 HD13 0.29 0.04 -0.15 -0.04 0.93 1.08 2dm2A2 LEU 98 HD23 0.22 0.00 0.04 -0.04 0.89 1.11 2dm2A2 MET 99 H 0.05 0.35 0.19 -0.55 8.47 8.52 2dm2A2 MET 99 HA 0.01 0.16 0.98 -0.75 4.52 4.92 2dm2A2 MET 99 HB2 0.01 -0.03 0.19 -0.04 2.15 2.28 2dm2A2 MET 99 HB3 -0.03 0.03 -0.01 -0.04 2.03 1.97 2dm2A2 MET 99 HG2 0.01 0.06 -0.05 -0.04 2.63 2.61 2dm2A2 MET 99 HG3 0.03 -0.05 -0.38 -0.04 2.56 2.12 2dm2A2 MET 99 HE3 0.08 -0.01 -0.16 -0.04 2.10 1.97 2dm2A2 VAL 100 H 0.00 0.20 0.07 -0.55 8.24 7.96 2dm2A2 VAL 100 HA -0.04 0.33 0.86 -0.75 4.13 4.52 2dm2A2 VAL 100 HB 0.02 -0.03 -0.01 -0.04 2.12 2.05 2dm2A2 VAL 100 HG13 0.02 -0.02 -0.46 -0.04 0.97 0.47 2dm2A2 VAL 100 HG23 0.06 -0.00 -0.34 -0.04 0.95 0.63 2dm2A2 GLN 101 H -0.16 0.27 0.23 -0.55 8.47 8.27 2dm2A2 GLN 101 HA -0.09 0.18 0.98 -0.75 4.36 4.67 2dm2A2 GLN 101 HB2 -0.77 0.02 0.10 -0.04 2.15 1.46 2dm2A2 GLN 101 HB3 -0.26 0.07 -0.07 -0.04 2.02 1.72 2dm2A2 GLN 101 HG2 -0.22 0.00 -0.31 -0.04 2.40 1.83 2dm2A2 GLN 101 HG3 -0.41 0.02 -0.09 -0.04 2.39 1.86 2dm2A2 GLN 101 HE21 -0.09 -0.00 -0.06 -0.04 6.97 6.78 2dm2A2 GLN 101 HE22 -0.04 -0.00 -0.01 -0.04 7.69 7.59 2dm2A2 ALA 102 H -0.01 0.20 0.14 -0.55 8.40 8.18 2dm2A2 ALA 102 HA 0.03 -0.06 0.48 -0.75 4.34 4.04 2dm2A2 ALA 102 HB3 0.02 0.03 0.13 -0.04 1.41 1.56 2dm2A2 VAL 103 H 0.08 0.05 0.39 -0.55 8.24 8.22 2dm2A2 VAL 103 HA 0.12 0.21 0.92 -0.75 4.13 4.63 2dm2A2 VAL 103 HB 0.37 -0.01 0.06 -0.04 2.12 2.50 2dm2A2 VAL 103 HG13 0.12 -0.07 0.10 -0.04 0.97 1.07 2dm2A2 VAL 103 HG23 0.03 -0.01 0.11 -0.04 0.95 1.05 2dm2A2 ASN 104 H 0.05 -0.02 0.16 -0.55 8.53 8.17 2dm2A2 ASN 104 HA 0.03 0.20 0.88 -0.75 4.76 5.12 2dm2A2 ASN 104 HB2 0.03 0.08 -0.12 -0.04 2.88 2.82 2dm2A2 ASN 104 HB3 0.03 -0.08 0.03 -0.04 2.79 2.73 2dm2A2 ASN 104 HD21 0.02 -0.05 -0.10 -0.04 7.03 6.85 2dm2A2 ASN 104 HD22 0.01 0.03 -0.11 -0.04 7.74 7.63 2dm2A2 SER 105 H 0.02 0.28 0.16 -0.55 8.46 8.37 2dm2A2 SER 105 HA 0.02 0.15 0.75 -0.75 4.49 4.65 2dm2A2 SER 105 HB2 0.02 0.00 -0.08 -0.04 3.95 3.85 2dm2A2 SER 105 HB3 0.01 -0.00 -0.03 -0.04 3.93 3.87 2dm2A2 GLY 106 H 0.01 0.13 0.03 -0.55 8.43 8.05 2dm2A2 GLY 106 HA2 0.01 0.03 0.34 -0.51 4.01 3.88 2dm2A2 GLY 106 HA3 0.01 0.19 0.57 -0.51 4.01 4.27 2dm2A2 PRO 107 HA 0.00 0.09 0.46 -0.51 4.44 4.49 2dm2A2 PRO 107 HB2 0.00 0.05 -0.01 -0.04 2.28 2.29 2dm2A2 PRO 107 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 2dm2A2 PRO 107 HG2 0.00 -0.03 0.14 -0.04 2.03 2.11 2dm2A2 PRO 107 HG3 0.00 0.07 0.09 -0.04 2.03 2.15 2dm2A2 PRO 107 HD2 0.00 0.16 0.21 -0.04 3.68 4.01 2dm2A2 PRO 107 HD3 0.01 0.12 0.15 -0.04 3.65 3.89 2dm2A2 SER 108 H 0.00 0.11 -0.03 -0.55 8.46 7.99 2dm2A2 SER 108 HA 0.00 0.10 0.64 -0.75 4.49 4.47 2dm2A2 SER 108 HB2 0.00 -0.01 0.17 -0.04 3.95 4.06 2dm2A2 SER 108 HB3 0.00 0.02 0.02 -0.04 3.93 3.94 2dm2A2 SER 109 H 0.00 0.27 0.01 -0.55 8.46 8.20 2dm2A2 SER 109 HA 0.00 0.01 0.39 -0.75 4.49 4.13 2dm2A2 SER 109 HB2 0.01 0.12 -0.52 -0.04 3.95 3.52 2dm2A2 SER 109 HB3 0.01 0.01 -0.11 -0.04 3.93 3.80 2dm2A2 GLY 110 H 0.00 0.27 -0.00 -0.55 8.43 8.15 2dm2A2 GLY 110 HA2 0.00 0.08 0.14 -0.51 4.01 3.73 2dm2A2 GLY 110 HA3 0.00 0.18 0.41 -0.51 4.01 4.10