============================================================================= 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 2.291 16.233 4.327 -99.200 -91.000 PHE 11 1.000 0.895 8.341 -0.027 -99.200 -91.000 HIS 17 0.900 7.280 -3.794 1.960 -99.200 -91.000 TYR 18 0.840 1.223 -5.226 7.803 -99.200 -91.000 PHE 21 1.000 2.537 -19.516 5.937 -99.200 -91.000 PHE 28 1.000 -1.191 -3.744 3.291 -99.200 -91.000 TYR 41 0.840 -9.341 8.597 -7.098 -99.200 -91.000 TRP 42 1.040 -7.145 2.701 -0.764 -99.200 -91.000 TRP6 42 1.020 -5.134 2.046 0.280 -99.200 -91.000 PHE 43 1.000 -5.381 3.122 -9.207 -99.200 -91.000 HIS 55 0.900 -11.590 -10.631 -0.613 -99.200 -91.000 TYR 56 0.840 -9.302 -6.372 -1.107 -99.200 -91.000 HIS 69 0.900 -10.039 -6.571 8.480 -99.200 -91.000 TYR 81 0.840 -3.213 -4.872 -2.303 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm2A13 GLY 1 HA2 0.00 -0.05 0.19 -0.51 4.01 3.64 2dm2A13 GLY 1 HA3 0.00 -0.09 0.19 -0.51 4.01 3.60 2dm2A13 SER 2 H 0.00 0.09 0.10 -0.55 8.46 8.10 2dm2A13 SER 2 HA 0.00 0.02 0.62 -0.75 4.49 4.38 2dm2A13 SER 2 HB2 0.00 -0.02 0.15 -0.04 3.95 4.04 2dm2A13 SER 2 HB3 0.00 0.10 0.04 -0.04 3.93 4.04 2dm2A13 SER 3 H 0.00 0.04 0.19 -0.55 8.46 8.14 2dm2A13 SER 3 HA 0.00 0.21 0.63 -0.75 4.49 4.57 2dm2A13 SER 3 HB2 0.00 -0.05 0.10 -0.04 3.95 3.97 2dm2A13 SER 3 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 2dm2A13 GLY 4 H 0.00 0.22 0.09 -0.55 8.43 8.20 2dm2A13 GLY 4 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 2dm2A13 GLY 4 HA3 0.00 0.06 0.42 -0.51 4.01 3.98 2dm2A13 SER 5 H 0.00 0.12 0.11 -0.55 8.46 8.15 2dm2A13 SER 5 HA 0.00 0.00 0.45 -0.75 4.49 4.19 2dm2A13 SER 5 HB2 0.00 0.07 -0.01 -0.04 3.95 3.97 2dm2A13 SER 5 HB3 0.00 -0.02 0.12 -0.04 3.93 3.99 2dm2A13 SER 6 H 0.00 0.09 0.24 -0.55 8.46 8.24 2dm2A13 SER 6 HA 0.01 0.11 0.67 -0.75 4.49 4.52 2dm2A13 SER 6 HB2 -0.00 -0.02 0.20 -0.04 3.95 4.08 2dm2A13 SER 6 HB3 0.00 -0.00 0.09 -0.04 3.93 3.98 2dm2A13 GLY 7 H 0.02 0.20 0.14 -0.55 8.43 8.24 2dm2A13 GLY 7 HA2 0.06 0.17 0.71 -0.51 4.01 4.43 2dm2A13 GLY 7 HA3 0.03 0.02 0.31 -0.51 4.01 3.86 2dm2A13 ALA 8 H 0.04 0.03 -0.01 -0.55 8.40 7.92 2dm2A13 ALA 8 HA 0.02 0.03 0.27 -0.75 4.34 3.90 2dm2A13 ALA 8 HB3 0.04 -0.00 -0.03 -0.04 1.41 1.37 2dm2A13 PRO 9 HA -0.23 0.02 -0.16 -0.51 4.44 3.55 2dm2A13 PRO 9 HB2 -0.28 -0.14 -0.04 -0.04 2.28 1.77 2dm2A13 PRO 9 HB3 -0.19 0.20 0.20 -0.04 2.02 2.18 2dm2A13 PRO 9 HG2 -0.09 -0.17 -0.19 -0.04 2.03 1.54 2dm2A13 PRO 9 HG3 -0.10 0.08 0.06 -0.04 2.03 2.03 2dm2A13 PRO 9 HD2 -0.01 -0.06 -0.01 -0.04 3.68 3.55 2dm2A13 PRO 9 HD3 -0.04 0.04 0.16 -0.04 3.65 3.78 2dm2A13 PHE 10 H -0.65 0.16 0.11 -0.55 8.34 7.41 2dm2A13 PHE 10 HA -0.15 0.07 0.49 -0.75 4.62 4.28 2dm2A13 PHE 10 HB2 -0.02 0.01 -0.11 -0.04 3.15 2.99 2dm2A13 PHE 10 HB3 -0.04 0.18 -0.15 -0.04 3.06 3.01 2dm2A13 PHE 10 HD2 -0.03 0.18 -0.37 -0.04 7.28 7.02 2dm2A13 PHE 10 HE2 -0.02 0.04 -0.08 -0.04 7.38 7.28 2dm2A13 PHE 10 HZ -0.02 0.00 -0.03 -0.04 7.32 7.23 2dm2A13 PHE 11 H 0.15 0.19 0.07 -0.55 8.34 8.19 2dm2A13 PHE 11 HA -0.02 0.15 0.62 -0.75 4.62 4.61 2dm2A13 PHE 11 HB2 0.04 0.04 0.16 -0.04 3.15 3.34 2dm2A13 PHE 11 HB3 0.02 -0.05 -0.10 -0.04 3.06 2.89 2dm2A13 PHE 11 HD2 -0.02 0.02 -0.12 -0.04 7.28 7.13 2dm2A13 PHE 11 HE2 -0.10 -0.03 -0.27 -0.04 7.38 6.94 2dm2A13 PHE 11 HZ -0.13 0.28 -0.14 -0.04 7.32 7.28 2dm2A13 GLU 12 H 0.09 0.65 0.35 -0.55 8.60 9.14 2dm2A13 GLU 12 HA 0.21 0.07 0.43 -0.75 4.29 4.25 2dm2A13 GLU 12 HB2 0.07 0.13 0.16 -0.04 2.09 2.41 2dm2A13 GLU 12 HB3 0.11 -0.03 -0.02 -0.04 1.99 2.00 2dm2A13 GLU 12 HG2 0.39 0.01 -0.05 -0.04 2.34 2.65 2dm2A13 GLU 12 HG3 0.15 0.01 -0.03 -0.04 2.34 2.42 2dm2A13 MET 13 H 0.15 0.10 -0.10 -0.55 8.47 8.08 2dm2A13 MET 13 HA 0.08 0.24 0.90 -0.75 4.52 4.99 2dm2A13 MET 13 HB2 0.07 0.04 -0.07 -0.04 2.15 2.15 2dm2A13 MET 13 HB3 0.10 -0.32 0.18 -0.04 2.03 1.94 2dm2A13 MET 13 HG2 0.08 0.12 -0.02 -0.04 2.63 2.77 2dm2A13 MET 13 HG3 0.05 0.09 -0.01 -0.04 2.56 2.66 2dm2A13 MET 13 HE3 0.07 -0.02 -0.17 -0.04 2.10 1.95 2dm2A13 LYS 14 H 0.07 0.21 -0.13 -0.55 8.42 8.01 2dm2A13 LYS 14 HA -0.07 -0.07 0.33 -0.75 4.32 3.76 2dm2A13 LYS 14 HB2 -0.02 0.03 0.05 -0.04 1.87 1.89 2dm2A13 LYS 14 HB3 -0.09 0.02 0.14 -0.04 1.79 1.82 2dm2A13 LYS 14 HG2 0.06 -0.06 0.06 -0.04 1.46 1.48 2dm2A13 LYS 14 HG3 0.05 0.07 0.05 -0.04 1.46 1.59 2dm2A13 LYS 14 HD2 -0.00 0.01 0.06 -0.04 1.69 1.71 2dm2A13 LYS 14 HD3 -0.06 -0.03 0.10 -0.04 1.68 1.65 2dm2A13 LYS 14 HE2 0.05 -0.01 0.07 -0.04 2.99 3.06 2dm2A13 LYS 14 HE3 0.14 -0.04 0.09 -0.04 2.99 3.13 2dm2A13 LEU 15 H -0.10 -0.01 0.18 -0.55 8.37 7.88 2dm2A13 LEU 15 HA 0.16 0.15 0.49 -0.75 4.35 4.39 2dm2A13 LEU 15 HB2 0.03 0.13 0.08 -0.04 1.64 1.83 2dm2A13 LEU 15 HB3 0.27 0.02 0.09 -0.04 1.64 1.97 2dm2A13 LEU 15 HG -0.03 -0.07 0.01 -0.04 1.64 1.50 2dm2A13 LEU 15 HD13 -0.02 0.00 -0.30 -0.04 0.93 0.57 2dm2A13 LEU 15 HD23 0.41 0.03 -0.17 -0.04 0.89 1.12 2dm2A13 LYS 16 H 0.17 0.09 0.26 -0.55 8.42 8.38 2dm2A13 LYS 16 HA -0.22 0.19 0.91 -0.75 4.32 4.45 2dm2A13 LYS 16 HB2 -0.11 0.05 0.08 -0.04 1.87 1.85 2dm2A13 LYS 16 HB3 -0.51 0.01 0.00 -0.04 1.79 1.25 2dm2A13 LYS 16 HG2 -0.28 -0.09 0.17 -0.04 1.46 1.22 2dm2A13 LYS 16 HG3 -0.16 0.04 0.09 -0.04 1.46 1.38 2dm2A13 LYS 16 HD2 -0.12 -0.02 0.04 -0.04 1.69 1.55 2dm2A13 LYS 16 HD3 -0.14 -0.00 0.03 -0.04 1.68 1.52 2dm2A13 LYS 16 HE2 -0.36 0.11 0.07 -0.04 2.99 2.76 2dm2A13 LYS 16 HE3 -0.16 -0.04 0.03 -0.04 2.99 2.78 2dm2A13 HIS 17 H -0.26 0.14 0.18 -0.55 8.41 7.93 2dm2A13 HIS 17 HA 0.05 0.15 0.84 -0.75 4.63 4.92 2dm2A13 HIS 17 HB2 -0.07 -0.01 0.16 -0.04 3.26 3.30 2dm2A13 HIS 17 HB3 -0.01 0.01 -0.03 -0.04 3.20 3.13 2dm2A13 HIS 17 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.92 2dm2A13 HIS 17 HE1 0.04 0.03 -0.16 -0.04 7.75 7.60 2dm2A13 TYR 18 H 0.24 0.38 0.27 -0.55 8.29 8.63 2dm2A13 TYR 18 HA 0.00 0.17 0.99 -0.75 4.56 4.96 2dm2A13 TYR 18 HB2 -0.12 0.02 0.16 -0.04 3.06 3.07 2dm2A13 TYR 18 HB3 -0.09 0.01 -0.03 -0.04 2.98 2.83 2dm2A13 TYR 18 HD2 -0.52 0.01 0.02 -0.04 7.15 6.62 2dm2A13 TYR 18 HE2 -0.29 -0.05 0.08 -0.04 6.85 6.55 2dm2A13 LYS 19 H 0.13 0.22 0.12 -0.55 8.42 8.34 2dm2A13 LYS 19 HA 0.09 0.12 1.07 -0.75 4.32 4.84 2dm2A13 LYS 19 HB2 0.05 -0.03 -0.02 -0.04 1.87 1.82 2dm2A13 LYS 19 HB3 0.07 -0.00 0.18 -0.04 1.79 2.00 2dm2A13 LYS 19 HG2 0.09 0.05 -0.24 -0.04 1.46 1.32 2dm2A13 LYS 19 HG3 0.03 0.00 0.02 -0.04 1.46 1.46 2dm2A13 LYS 19 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 2dm2A13 LYS 19 HD3 0.07 -0.01 -0.02 -0.04 1.68 1.68 2dm2A13 LYS 19 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.90 2dm2A13 LYS 19 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.93 2dm2A13 ILE 20 H 0.09 0.43 0.21 -0.55 8.25 8.42 2dm2A13 ILE 20 HA 0.21 0.16 0.81 -0.75 4.18 4.61 2dm2A13 ILE 20 HB 0.10 -0.09 0.15 -0.04 1.89 2.01 2dm2A13 ILE 20 HG12 0.07 -0.08 -0.19 -0.04 1.49 1.25 2dm2A13 ILE 20 HG13 0.08 0.02 -0.37 -0.04 1.21 0.90 2dm2A13 ILE 20 HG23 0.05 0.06 -0.31 -0.04 0.93 0.69 2dm2A13 ILE 20 HD13 -0.00 -0.02 -0.27 -0.04 0.88 0.55 2dm2A13 PHE 21 H 0.31 0.15 0.15 -0.55 8.34 8.40 2dm2A13 PHE 21 HA 0.02 -0.01 0.95 -0.75 4.62 4.83 2dm2A13 PHE 21 HB2 0.01 -0.01 0.06 -0.04 3.15 3.17 2dm2A13 PHE 21 HB3 0.01 0.12 0.07 -0.04 3.06 3.22 2dm2A13 PHE 21 HD2 0.01 -0.05 -0.15 -0.04 7.28 7.05 2dm2A13 PHE 21 HE2 0.01 0.01 -0.06 -0.04 7.38 7.30 2dm2A13 PHE 21 HZ 0.01 -0.01 -0.03 -0.04 7.32 7.24 2dm2A13 GLU 22 H 0.08 0.61 0.15 -0.55 8.60 8.89 2dm2A13 GLU 22 HA 0.06 -0.01 0.32 -0.75 4.29 3.90 2dm2A13 GLU 22 HB2 0.02 -0.05 -0.18 -0.04 2.09 1.84 2dm2A13 GLU 22 HB3 0.06 -0.09 0.24 -0.04 1.99 2.15 2dm2A13 GLU 22 HG2 0.04 0.21 -0.19 -0.04 2.34 2.37 2dm2A13 GLU 22 HG3 0.04 -0.20 0.01 -0.04 2.34 2.14 2dm2A13 GLY 23 H 0.05 0.17 0.28 -0.55 8.43 8.39 2dm2A13 GLY 23 HA2 0.03 -0.03 0.40 -0.51 4.01 3.91 2dm2A13 GLY 23 HA3 0.04 0.19 0.90 -0.51 4.01 4.63 2dm2A13 MET 24 H 0.05 0.33 0.09 -0.55 8.47 8.39 2dm2A13 MET 24 HA 0.00 0.19 0.79 -0.75 4.52 4.75 2dm2A13 MET 24 HB2 0.07 0.05 0.15 -0.04 2.15 2.38 2dm2A13 MET 24 HB3 0.01 0.10 0.05 -0.04 2.03 2.15 2dm2A13 MET 24 HG2 0.01 0.07 -0.03 -0.04 2.63 2.64 2dm2A13 MET 24 HG3 0.09 -0.02 -0.13 -0.04 2.56 2.45 2dm2A13 MET 24 HE3 -0.01 0.03 0.05 -0.04 2.10 2.13 2dm2A13 PRO 25 HA -0.16 0.35 0.46 -0.51 4.44 4.58 2dm2A13 PRO 25 HB2 -0.12 -0.04 -0.05 -0.04 2.28 2.03 2dm2A13 PRO 25 HB3 -0.08 0.07 0.16 -0.04 2.02 2.13 2dm2A13 PRO 25 HG2 -0.05 -0.02 0.08 -0.04 2.03 1.99 2dm2A13 PRO 25 HG3 -0.02 0.02 0.11 -0.04 2.03 2.10 2dm2A13 PRO 25 HD2 -0.03 0.01 0.26 -0.04 3.68 3.89 2dm2A13 PRO 25 HD3 -0.02 0.24 0.29 -0.04 3.65 4.11 2dm2A13 VAL 26 H -0.31 0.37 0.25 -0.55 8.24 8.00 2dm2A13 VAL 26 HA -0.36 0.16 0.77 -0.75 4.13 3.95 2dm2A13 VAL 26 HB -0.14 0.08 -0.23 -0.04 2.12 1.78 2dm2A13 VAL 26 HG13 -0.07 -0.02 -0.15 -0.04 0.97 0.70 2dm2A13 VAL 26 HG23 -0.53 -0.01 -0.04 -0.04 0.95 0.33 2dm2A13 THR 27 H -0.82 0.23 0.16 -0.55 8.28 7.30 2dm2A13 THR 27 HA -0.20 0.27 1.01 -0.75 4.39 4.72 2dm2A13 THR 27 HB -0.32 -0.01 0.03 -0.04 4.32 3.98 2dm2A13 THR 27 HG23 -0.06 -0.02 -0.15 -0.04 1.22 0.95 2dm2A13 PHE 28 H -0.02 0.54 0.22 -0.55 8.34 8.52 2dm2A13 PHE 28 HA 0.08 0.16 0.97 -0.75 4.62 5.08 2dm2A13 PHE 28 HB2 -0.23 0.04 0.13 -0.04 3.15 3.04 2dm2A13 PHE 28 HB3 0.01 -0.01 -0.01 -0.04 3.06 3.01 2dm2A13 PHE 28 HD2 -0.07 -0.02 -0.08 -0.04 7.28 7.07 2dm2A13 PHE 28 HE2 -0.02 0.12 0.02 -0.04 7.38 7.46 2dm2A13 PHE 28 HZ 0.11 0.16 0.04 -0.04 7.32 7.59 2dm2A13 THR 29 H 0.17 0.21 0.14 -0.55 8.28 8.25 2dm2A13 THR 29 HA 0.16 0.23 1.09 -0.75 4.39 5.12 2dm2A13 THR 29 HB 0.10 0.02 0.03 -0.04 4.32 4.43 2dm2A13 THR 29 HG23 0.09 0.00 -0.03 -0.04 1.22 1.24 2dm2A13 CYS 30 H 0.20 0.55 0.27 -0.55 8.50 8.97 2dm2A13 CYS 30 HA 0.15 0.33 0.65 -0.75 4.58 4.96 2dm2A13 CYS 30 HB2 0.20 -0.05 -0.11 -0.04 2.97 2.97 2dm2A13 CYS 30 HB3 0.23 0.06 -0.30 -0.04 2.97 2.92 2dm2A13 ARG 31 H 0.13 0.16 0.11 -0.55 8.46 8.31 2dm2A13 ARG 31 HA 0.06 0.14 0.93 -0.75 4.34 4.71 2dm2A13 ARG 31 HB2 0.06 0.00 0.03 -0.04 1.90 1.96 2dm2A13 ARG 31 HB3 0.06 -0.12 0.16 -0.04 1.80 1.86 2dm2A13 ARG 31 HG2 -0.01 0.12 -0.19 -0.04 1.67 1.55 2dm2A13 ARG 31 HG3 0.02 -0.01 -0.06 -0.04 1.67 1.58 2dm2A13 ARG 31 HD2 0.02 0.02 -0.09 -0.04 3.22 3.13 2dm2A13 ARG 31 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.13 2dm2A13 VAL 32 H -0.01 0.26 0.24 -0.55 8.24 8.18 2dm2A13 VAL 32 HA -0.26 0.00 0.65 -0.75 4.13 3.77 2dm2A13 VAL 32 HB -0.13 0.14 0.10 -0.04 2.12 2.19 2dm2A13 VAL 32 HG13 -0.36 0.06 -0.11 -0.04 0.97 0.52 2dm2A13 VAL 32 HG23 -0.03 -0.03 -0.14 -0.04 0.95 0.71 2dm2A13 ALA 33 H -0.55 0.19 0.28 -0.55 8.40 7.78 2dm2A13 ALA 33 HA -0.44 0.24 0.89 -0.75 4.34 4.28 2dm2A13 ALA 33 HB3 -1.92 -0.01 0.14 -0.04 1.41 -0.42 2dm2A13 GLY 34 H -0.32 0.08 0.07 -0.55 8.43 7.71 2dm2A13 GLY 34 HA2 -0.07 0.16 0.19 -0.51 4.01 3.78 2dm2A13 GLY 34 HA3 -0.16 0.17 0.81 -0.51 4.01 4.32 2dm2A13 ASN 35 H -0.03 0.36 0.16 -0.55 8.53 8.48 2dm2A13 ASN 35 HA -0.05 0.04 0.47 -0.75 4.76 4.47 2dm2A13 ASN 35 HB2 -0.03 0.05 -0.10 -0.04 2.88 2.76 2dm2A13 ASN 35 HB3 -0.01 -0.01 -0.01 -0.04 2.79 2.72 2dm2A13 ASN 35 HD21 -0.01 0.03 0.01 -0.04 7.03 7.01 2dm2A13 ASN 35 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 2dm2A13 PRO 36 HA -0.03 0.05 0.34 -0.51 4.44 4.30 2dm2A13 PRO 36 HB2 -0.02 0.08 0.02 -0.04 2.28 2.31 2dm2A13 PRO 36 HB3 -0.02 0.00 0.11 -0.04 2.02 2.07 2dm2A13 PRO 36 HG2 -0.02 0.07 -0.06 -0.04 2.03 1.98 2dm2A13 PRO 36 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 2dm2A13 PRO 36 HD2 -0.02 0.08 0.29 -0.04 3.68 4.00 2dm2A13 PRO 36 HD3 -0.01 0.07 0.19 -0.04 3.65 3.86 2dm2A13 LYS 37 H -0.03 0.04 0.11 -0.55 8.42 7.98 2dm2A13 LYS 37 HA -0.07 0.18 0.36 -0.75 4.32 4.04 2dm2A13 LYS 37 HB2 -0.04 -0.04 0.17 -0.04 1.87 1.92 2dm2A13 LYS 37 HB3 -0.04 -0.07 0.14 -0.04 1.79 1.79 2dm2A13 LYS 37 HG2 -0.04 -0.08 -0.02 -0.04 1.46 1.29 2dm2A13 LYS 37 HG3 -0.06 0.18 -0.10 -0.04 1.46 1.43 2dm2A13 LYS 37 HD2 -0.05 -0.05 0.01 -0.04 1.69 1.56 2dm2A13 LYS 37 HD3 -0.05 0.06 0.07 -0.04 1.68 1.72 2dm2A13 LYS 37 HE2 -0.03 0.13 -0.38 -0.04 2.99 2.66 2dm2A13 LYS 37 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 2dm2A13 PRO 38 HA -0.07 0.06 0.55 -0.51 4.44 4.47 2dm2A13 PRO 38 HB2 -0.12 -0.15 -0.09 -0.04 2.28 1.88 2dm2A13 PRO 38 HB3 -0.09 -0.02 0.03 -0.04 2.02 1.89 2dm2A13 PRO 38 HG2 -0.16 -0.10 -0.08 -0.04 2.03 1.66 2dm2A13 PRO 38 HG3 -0.16 0.10 -0.07 -0.04 2.03 1.86 2dm2A13 PRO 38 HD2 -0.11 0.01 0.09 -0.04 3.68 3.63 2dm2A13 PRO 38 HD3 -0.10 0.29 -0.17 -0.04 3.65 3.63 2dm2A13 LYS 39 H -0.09 0.27 0.29 -0.55 8.42 8.34 2dm2A13 LYS 39 HA -0.20 0.08 0.57 -0.75 4.32 4.01 2dm2A13 LYS 39 HB2 -0.16 -0.07 0.13 -0.04 1.87 1.73 2dm2A13 LYS 39 HB3 -0.36 0.03 0.07 -0.04 1.79 1.49 2dm2A13 LYS 39 HG2 -0.05 0.03 0.04 -0.04 1.46 1.44 2dm2A13 LYS 39 HG3 -0.04 0.04 0.13 -0.04 1.46 1.55 2dm2A13 LYS 39 HD2 0.07 -0.03 0.00 -0.04 1.69 1.70 2dm2A13 LYS 39 HD3 0.16 -0.01 0.00 -0.04 1.68 1.79 2dm2A13 LYS 39 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.98 2dm2A13 LYS 39 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 2dm2A13 ILE 40 H -0.34 0.15 0.21 -0.55 8.25 7.71 2dm2A13 ILE 40 HA -0.33 0.19 0.83 -0.75 4.18 4.11 2dm2A13 ILE 40 HB -0.12 -0.02 0.02 -0.04 1.89 1.73 2dm2A13 ILE 40 HG12 -0.14 0.14 -0.10 -0.04 1.49 1.35 2dm2A13 ILE 40 HG13 -0.06 -0.03 -0.10 -0.04 1.21 0.98 2dm2A13 ILE 40 HG23 -0.29 -0.04 -0.17 -0.04 0.93 0.39 2dm2A13 ILE 40 HD13 -0.17 0.01 -0.22 -0.04 0.88 0.46 2dm2A13 TYR 41 H -0.28 0.24 0.07 -0.55 8.29 7.78 2dm2A13 TYR 41 HA -0.14 0.11 0.82 -0.75 4.56 4.60 2dm2A13 TYR 41 HB2 -0.09 0.04 0.12 -0.04 3.06 3.08 2dm2A13 TYR 41 HB3 -0.43 -0.01 -0.02 -0.04 2.98 2.48 2dm2A13 TYR 41 HD2 -0.04 0.04 -0.00 -0.04 7.15 7.11 2dm2A13 TYR 41 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 2dm2A13 TRP 42 H 0.12 0.19 0.13 -0.55 7.97 7.86 2dm2A13 TRP 42 HA -0.04 0.19 0.92 -0.75 4.62 4.93 2dm2A13 TRP 42 HB2 -0.08 0.01 0.11 -0.04 3.23 3.22 2dm2A13 TRP 42 HB3 -0.06 0.04 -0.07 -0.04 3.23 3.11 2dm2A13 TRP 42 HD1 -0.04 0.03 -0.12 -0.04 7.22 7.05 2dm2A13 TRP 42 HE1 -0.01 -0.00 -0.16 -0.04 10.20 9.99 2dm2A13 TRP 42 HE3 -0.01 0.04 -0.13 -0.04 7.59 7.44 2dm2A13 TRP 42 HZ2 0.03 0.00 -0.27 -0.04 7.44 7.16 2dm2A13 TRP 42 HZ3 -0.14 -0.02 -0.20 -0.04 7.13 6.72 2dm2A13 TRP 42 HH2 0.02 0.02 -0.25 -0.04 7.19 6.93 2dm2A13 PHE 43 H 0.26 0.64 0.41 -0.55 8.34 9.09 2dm2A13 PHE 43 HA 0.07 0.24 0.91 -0.75 4.62 5.07 2dm2A13 PHE 43 HB2 0.02 0.06 0.17 -0.04 3.15 3.36 2dm2A13 PHE 43 HB3 -0.00 -0.16 -0.02 -0.04 3.06 2.83 2dm2A13 PHE 43 HD2 0.01 0.02 -0.24 -0.04 7.28 7.03 2dm2A13 PHE 43 HE2 -0.00 0.00 -0.10 -0.04 7.38 7.23 2dm2A13 PHE 43 HZ -0.09 0.01 -0.10 -0.04 7.32 7.10 2dm2A13 LYS 44 H 0.14 0.60 0.18 -0.55 8.42 8.78 2dm2A13 LYS 44 HA -0.35 0.13 0.91 -0.75 4.32 4.25 2dm2A13 LYS 44 HB2 -0.13 -0.01 -0.19 -0.04 1.87 1.50 2dm2A13 LYS 44 HB3 -0.06 0.05 0.14 -0.04 1.79 1.88 2dm2A13 LYS 44 HG2 -0.40 0.05 -0.14 -0.04 1.46 0.93 2dm2A13 LYS 44 HG3 -0.68 -0.02 -0.06 -0.04 1.46 0.65 2dm2A13 LYS 44 HD2 0.10 -0.05 -0.08 -0.04 1.69 1.62 2dm2A13 LYS 44 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 2dm2A13 LYS 44 HE2 -0.03 0.19 -0.13 -0.04 2.99 2.98 2dm2A13 LYS 44 HE3 0.20 -0.04 -0.05 -0.04 2.99 3.07 2dm2A13 ASP 45 H -0.14 0.40 0.12 -0.55 8.40 8.24 2dm2A13 ASP 45 HA -0.06 0.07 0.38 -0.75 4.63 4.27 2dm2A13 ASP 45 HB2 -0.10 0.00 -0.17 -0.04 2.71 2.40 2dm2A13 ASP 45 HB3 -0.04 0.14 0.19 -0.04 2.70 2.95 2dm2A13 GLY 46 H 0.01 -0.00 -0.31 -0.55 8.43 7.57 2dm2A13 GLY 46 HA2 -0.07 -0.01 0.22 -0.51 4.01 3.64 2dm2A13 GLY 46 HA3 -0.03 0.19 0.67 -0.51 4.01 4.34 2dm2A13 LYS 47 H 0.06 0.12 -0.38 -0.55 8.42 7.67 2dm2A13 LYS 47 HA 0.09 0.15 0.96 -0.75 4.32 4.77 2dm2A13 LYS 47 HB2 0.03 0.14 0.11 -0.04 1.87 2.11 2dm2A13 LYS 47 HB3 0.05 0.01 0.05 -0.04 1.79 1.86 2dm2A13 LYS 47 HG2 0.02 0.00 -0.45 -0.04 1.46 0.99 2dm2A13 LYS 47 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.38 2dm2A13 LYS 47 HD2 0.02 -0.05 -0.01 -0.04 1.69 1.62 2dm2A13 LYS 47 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 2dm2A13 LYS 47 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.92 2dm2A13 LYS 47 HE3 0.01 0.07 -0.14 -0.04 2.99 2.90 2dm2A13 GLN 48 H 0.10 0.12 0.14 -0.55 8.47 8.29 2dm2A13 GLN 48 HA -0.02 0.17 0.54 -0.75 4.36 4.30 2dm2A13 GLN 48 HB2 0.05 -0.03 0.11 -0.04 2.15 2.24 2dm2A13 GLN 48 HB3 -0.00 0.03 -0.02 -0.04 2.02 1.98 2dm2A13 GLN 48 HG2 -0.05 0.01 0.01 -0.04 2.40 2.34 2dm2A13 GLN 48 HG3 -0.21 0.06 0.02 -0.04 2.39 2.22 2dm2A13 GLN 48 HE21 0.10 0.02 -0.01 -0.04 6.97 7.04 2dm2A13 GLN 48 HE22 0.03 0.00 -0.01 -0.04 7.69 7.68 2dm2A13 ILE 49 H -0.01 0.30 0.22 -0.55 8.25 8.21 2dm2A13 ILE 49 HA 0.07 0.13 0.95 -0.75 4.18 4.57 2dm2A13 ILE 49 HB 0.02 -0.01 0.02 -0.04 1.89 1.87 2dm2A13 ILE 49 HG12 0.01 0.07 -0.26 -0.04 1.49 1.26 2dm2A13 ILE 49 HG13 0.02 0.03 -0.29 -0.04 1.21 0.93 2dm2A13 ILE 49 HG23 0.07 -0.01 -0.04 -0.04 0.93 0.91 2dm2A13 ILE 49 HD13 -0.14 -0.01 -0.28 -0.04 0.88 0.41 2dm2A13 SER 50 H 0.08 0.12 0.13 -0.55 8.46 8.24 2dm2A13 SER 50 HA 0.05 0.16 0.55 -0.75 4.49 4.50 2dm2A13 SER 50 HB2 0.05 0.05 0.10 -0.04 3.95 4.11 2dm2A13 SER 50 HB3 0.06 -0.05 0.08 -0.04 3.93 3.98 2dm2A13 PRO 51 HA 0.04 0.14 0.47 -0.51 4.44 4.58 2dm2A13 PRO 51 HB2 0.03 0.06 0.03 -0.04 2.28 2.36 2dm2A13 PRO 51 HB3 0.05 0.06 0.15 -0.04 2.02 2.24 2dm2A13 PRO 51 HG2 0.04 -0.00 0.11 -0.04 2.03 2.13 2dm2A13 PRO 51 HG3 0.05 0.08 0.12 -0.04 2.03 2.23 2dm2A13 PRO 51 HD2 0.04 0.04 0.27 -0.04 3.68 3.99 2dm2A13 PRO 51 HD3 0.06 0.24 0.28 -0.04 3.65 4.19 2dm2A13 LYS 52 H 0.04 0.08 -0.15 -0.55 8.42 7.84 2dm2A13 LYS 52 HA 0.03 0.21 0.58 -0.75 4.32 4.39 2dm2A13 LYS 52 HB2 0.03 -0.03 0.02 -0.04 1.87 1.85 2dm2A13 LYS 52 HB3 0.02 0.01 0.15 -0.04 1.79 1.93 2dm2A13 LYS 52 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 2dm2A13 LYS 52 HG3 0.02 0.01 0.02 -0.04 1.46 1.48 2dm2A13 LYS 52 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 2dm2A13 LYS 52 HD3 0.02 0.04 -0.28 -0.04 1.68 1.42 2dm2A13 LYS 52 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2dm2A13 LYS 52 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 2dm2A13 SER 53 H 0.06 0.25 -0.80 -0.55 8.46 7.43 2dm2A13 SER 53 HA 0.06 -0.03 0.44 -0.75 4.49 4.21 2dm2A13 SER 53 HB2 0.12 0.11 0.16 -0.04 3.95 4.30 2dm2A13 SER 53 HB3 0.18 0.02 0.22 -0.04 3.93 4.31 2dm2A13 ASP 54 H 0.03 0.22 0.29 -0.55 8.40 8.40 2dm2A13 ASP 54 HA 0.03 0.08 0.22 -0.75 4.63 4.21 2dm2A13 ASP 54 HB2 0.02 -0.08 0.13 -0.04 2.71 2.74 2dm2A13 ASP 54 HB3 0.02 0.01 -0.04 -0.04 2.70 2.65 2dm2A13 HIS 55 H 0.08 -0.08 -0.57 -0.55 8.41 7.29 2dm2A13 HIS 55 HA -0.14 0.01 0.37 -0.75 4.63 4.11 2dm2A13 HIS 55 HB2 -0.15 -0.06 0.06 -0.04 3.26 3.07 2dm2A13 HIS 55 HB3 -0.41 -0.03 0.06 -0.04 3.20 2.78 2dm2A13 HIS 55 HD2 -0.15 -0.02 0.05 -0.04 6.97 6.81 2dm2A13 HIS 55 HE1 -0.13 -0.17 0.02 -0.04 7.75 7.43 2dm2A13 TYR 56 H 0.04 0.05 -0.03 -0.55 8.29 7.80 2dm2A13 TYR 56 HA -0.11 0.20 0.84 -0.75 4.56 4.73 2dm2A13 TYR 56 HB2 -0.03 0.02 0.10 -0.04 3.06 3.11 2dm2A13 TYR 56 HB3 -0.12 -0.03 -0.07 -0.04 2.98 2.71 2dm2A13 TYR 56 HD2 -0.05 0.03 -0.08 -0.04 7.15 7.01 2dm2A13 TYR 56 HE2 0.05 -0.01 -0.09 -0.04 6.85 6.76 2dm2A13 THR 57 H 0.09 0.62 0.30 -0.55 8.28 8.74 2dm2A13 THR 57 HA 0.03 0.22 0.82 -0.75 4.39 4.70 2dm2A13 THR 57 HB 0.08 -0.09 0.22 -0.04 4.32 4.49 2dm2A13 THR 57 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.99 2dm2A13 ILE 58 H -0.01 0.34 0.10 -0.55 8.25 8.14 2dm2A13 ILE 58 HA -0.11 0.33 0.91 -0.75 4.18 4.55 2dm2A13 ILE 58 HB -0.03 0.01 0.21 -0.04 1.89 2.04 2dm2A13 ILE 58 HG12 -0.41 -0.01 -0.07 -0.04 1.49 0.96 2dm2A13 ILE 58 HG13 -0.11 0.01 -0.15 -0.04 1.21 0.93 2dm2A13 ILE 58 HG23 -0.03 -0.01 -0.11 -0.04 0.93 0.74 2dm2A13 ILE 58 HD13 -0.10 -0.02 -0.07 -0.04 0.88 0.65 2dm2A13 GLN 59 H -0.03 0.35 0.25 -0.55 8.47 8.50 2dm2A13 GLN 59 HA -0.00 0.11 0.76 -0.75 4.36 4.47 2dm2A13 GLN 59 HB2 -0.00 -0.05 0.12 -0.04 2.15 2.17 2dm2A13 GLN 59 HB3 -0.00 0.03 -0.05 -0.04 2.02 1.96 2dm2A13 GLN 59 HG2 -0.03 0.02 -0.06 -0.04 2.40 2.29 2dm2A13 GLN 59 HG3 -0.03 0.04 -0.18 -0.04 2.39 2.17 2dm2A13 GLN 59 HE21 -0.08 0.06 -0.05 -0.04 6.97 6.86 2dm2A13 GLN 59 HE22 -0.10 -0.03 -0.05 -0.04 7.69 7.47 2dm2A13 ARG 60 H 0.01 0.17 0.21 -0.55 8.46 8.29 2dm2A13 ARG 60 HA 0.04 0.16 0.83 -0.75 4.34 4.62 2dm2A13 ARG 60 HB2 0.01 -0.03 0.13 -0.04 1.90 1.98 2dm2A13 ARG 60 HB3 0.02 0.08 0.05 -0.04 1.80 1.91 2dm2A13 ARG 60 HG2 0.05 0.01 -0.03 -0.04 1.67 1.65 2dm2A13 ARG 60 HG3 0.03 0.04 -0.07 -0.04 1.67 1.64 2dm2A13 ARG 60 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 2dm2A13 ARG 60 HD3 0.03 -0.01 0.00 -0.04 3.22 3.20 2dm2A13 ASP 61 H 0.03 0.29 0.27 -0.55 8.40 8.44 2dm2A13 ASP 61 HA 0.01 0.23 0.92 -0.75 4.63 5.04 2dm2A13 ASP 61 HB2 0.02 -0.13 0.24 -0.04 2.71 2.81 2dm2A13 ASP 61 HB3 0.01 -0.21 0.21 -0.04 2.70 2.67 2dm2A13 LEU 62 H 0.00 0.12 0.20 -0.55 8.37 8.15 2dm2A13 LEU 62 HA -0.00 0.24 0.71 -0.75 4.35 4.55 2dm2A13 LEU 62 HB2 0.00 -0.04 0.12 -0.04 1.64 1.68 2dm2A13 LEU 62 HB3 -0.00 0.06 0.05 -0.04 1.64 1.71 2dm2A13 LEU 62 HG 0.00 0.02 0.02 -0.04 1.64 1.64 2dm2A13 LEU 62 HD13 -0.00 0.03 -0.03 -0.04 0.93 0.89 2dm2A13 LEU 62 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 2dm2A13 ASP 63 H 0.00 -0.04 0.10 -0.55 8.40 7.91 2dm2A13 ASP 63 HA -0.01 0.14 0.47 -0.75 4.63 4.49 2dm2A13 ASP 63 HB2 -0.00 0.08 0.05 -0.04 2.71 2.80 2dm2A13 ASP 63 HB3 0.00 -0.03 0.11 -0.04 2.70 2.74 2dm2A13 GLY 64 H -0.00 -0.21 -0.27 -0.55 8.43 7.40 2dm2A13 GLY 64 HA2 -0.02 0.08 0.15 -0.51 4.01 3.71 2dm2A13 GLY 64 HA3 -0.04 0.32 0.92 -0.51 4.01 4.69 2dm2A13 THR 65 H 0.01 -0.15 0.12 -0.55 8.28 7.71 2dm2A13 THR 65 HA 0.04 0.19 1.08 -0.75 4.39 4.95 2dm2A13 THR 65 HB 0.04 -0.07 0.04 -0.04 4.32 4.29 2dm2A13 THR 65 HG23 0.07 0.05 -0.06 -0.04 1.22 1.25 2dm2A13 CYS 66 H 0.13 0.44 0.35 -0.55 8.50 8.88 2dm2A13 CYS 66 HA 0.13 0.29 1.04 -0.75 4.58 5.29 2dm2A13 CYS 66 HB2 0.51 -0.02 -0.03 -0.04 2.97 3.39 2dm2A13 CYS 66 HB3 0.40 0.01 0.03 -0.04 2.97 3.38 2dm2A13 SER 67 H 0.09 0.32 0.25 -0.55 8.46 8.57 2dm2A13 SER 67 HA 0.10 0.30 0.92 -0.75 4.49 5.05 2dm2A13 SER 67 HB2 0.03 -0.03 -0.00 -0.04 3.95 3.91 2dm2A13 SER 67 HB3 0.06 0.00 -0.21 -0.04 3.93 3.74 2dm2A13 LEU 68 H -0.07 0.69 0.31 -0.55 8.37 8.75 2dm2A13 LEU 68 HA -0.22 0.22 0.94 -0.75 4.35 4.53 2dm2A13 LEU 68 HB2 -1.04 -0.01 -0.14 -0.04 1.64 0.40 2dm2A13 LEU 68 HB3 -0.35 -0.05 0.07 -0.04 1.64 1.27 2dm2A13 LEU 68 HG -0.22 0.05 -0.20 -0.04 1.64 1.23 2dm2A13 LEU 68 HD13 -0.71 -0.00 -0.16 -0.04 0.93 0.02 2dm2A13 LEU 68 HD23 -0.57 -0.01 -0.17 -0.04 0.89 0.10 2dm2A13 HIS 69 H 0.02 0.47 0.20 -0.55 8.41 8.55 2dm2A13 HIS 69 HA -0.08 0.29 1.11 -0.75 4.63 5.19 2dm2A13 HIS 69 HB2 -0.07 -0.03 0.02 -0.04 3.26 3.14 2dm2A13 HIS 69 HB3 -0.06 0.09 0.17 -0.04 3.20 3.36 2dm2A13 HIS 69 HD2 -0.08 -0.01 -0.05 -0.04 6.97 6.78 2dm2A13 HIS 69 HE1 -0.05 -0.02 -0.06 -0.04 7.75 7.57 2dm2A13 THR 70 H -0.65 0.56 0.22 -0.55 8.28 7.85 2dm2A13 THR 70 HA -0.22 0.29 0.98 -0.75 4.39 4.68 2dm2A13 THR 70 HB -0.18 -0.05 0.04 -0.04 4.32 4.09 2dm2A13 THR 70 HG23 -0.43 0.03 -0.22 -0.04 1.22 0.57 2dm2A13 THR 71 H -0.08 0.31 0.11 -0.55 8.28 8.07 2dm2A13 THR 71 HA -0.05 0.03 0.42 -0.75 4.39 4.03 2dm2A13 THR 71 HB 0.19 0.00 0.11 -0.04 4.32 4.58 2dm2A13 THR 71 HG23 0.02 0.03 0.03 -0.04 1.22 1.26 2dm2A13 ALA 72 H -0.14 0.12 -0.28 -0.55 8.40 7.56 2dm2A13 ALA 72 HA -0.02 0.22 0.64 -0.75 4.34 4.43 2dm2A13 ALA 72 HB3 0.05 -0.00 -0.08 -0.04 1.41 1.34 2dm2A13 SER 73 H -0.00 0.20 -0.06 -0.55 8.46 8.04 2dm2A13 SER 73 HA 0.01 0.16 0.83 -0.75 4.49 4.73 2dm2A13 SER 73 HB2 0.04 -0.12 -0.05 -0.04 3.95 3.78 2dm2A13 SER 73 HB3 0.06 -0.01 -0.05 -0.04 3.93 3.89 2dm2A13 THR 74 H 0.13 0.19 0.14 -0.55 8.28 8.19 2dm2A13 THR 74 HA 0.05 0.22 0.92 -0.75 4.39 4.83 2dm2A13 THR 74 HB 0.04 -0.04 0.04 -0.04 4.32 4.32 2dm2A13 THR 74 HG23 0.04 0.04 -0.17 -0.04 1.22 1.09 2dm2A13 LEU 75 H 0.04 0.20 0.10 -0.55 8.37 8.17 2dm2A13 LEU 75 HA 0.03 0.06 0.26 -0.75 4.35 3.95 2dm2A13 LEU 75 HB2 0.02 -0.04 0.10 -0.04 1.64 1.68 2dm2A13 LEU 75 HB3 0.02 0.10 -0.01 -0.04 1.64 1.71 2dm2A13 LEU 75 HG 0.02 -0.04 0.08 -0.04 1.64 1.65 2dm2A13 LEU 75 HD13 0.01 0.02 0.03 -0.04 0.93 0.95 2dm2A13 LEU 75 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2dm2A13 ASP 76 H 0.04 -0.05 -0.47 -0.55 8.40 7.37 2dm2A13 ASP 76 HA 0.03 0.10 0.37 -0.75 4.63 4.38 2dm2A13 ASP 76 HB2 0.03 -0.04 0.05 -0.04 2.71 2.70 2dm2A13 ASP 76 HB3 0.06 -0.08 0.01 -0.04 2.70 2.65 2dm2A13 ASP 77 H 0.11 0.09 -0.10 -0.55 8.40 7.96 2dm2A13 ASP 77 HA 0.21 -0.02 0.26 -0.75 4.63 4.33 2dm2A13 ASP 77 HB2 0.31 -0.01 0.01 -0.04 2.71 2.97 2dm2A13 ASP 77 HB3 0.18 -0.27 0.19 -0.04 2.70 2.76 2dm2A13 ASP 78 H 0.10 0.15 -0.49 -0.55 8.40 7.61 2dm2A13 ASP 78 HA 0.15 -0.07 0.36 -0.75 4.63 4.32 2dm2A13 ASP 78 HB2 0.05 0.00 0.23 -0.04 2.71 2.95 2dm2A13 ASP 78 HB3 0.06 -0.08 0.15 -0.04 2.70 2.79 2dm2A13 GLY 79 H 0.12 0.12 0.26 -0.55 8.43 8.39 2dm2A13 GLY 79 HA2 0.02 0.01 0.35 -0.51 4.01 3.88 2dm2A13 GLY 79 HA3 -0.02 0.12 0.66 -0.51 4.01 4.25 2dm2A13 ASN 80 H -0.08 0.19 0.11 -0.55 8.53 8.20 2dm2A13 ASN 80 HA 0.11 0.30 0.90 -0.75 4.76 5.32 2dm2A13 ASN 80 HB2 -0.01 -0.08 0.15 -0.04 2.88 2.90 2dm2A13 ASN 80 HB3 0.03 0.07 0.11 -0.04 2.79 2.96 2dm2A13 ASN 80 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 2dm2A13 ASN 80 HD22 0.00 0.03 -0.09 -0.04 7.74 7.64 2dm2A13 TYR 81 H 0.33 0.18 0.06 -0.55 8.29 8.30 2dm2A13 TYR 81 HA 0.04 0.19 0.79 -0.75 4.56 4.83 2dm2A13 TYR 81 HB2 -0.14 -0.08 0.03 -0.04 3.06 2.83 2dm2A13 TYR 81 HB3 0.08 0.06 0.01 -0.04 2.98 3.10 2dm2A13 TYR 81 HD2 -0.10 -0.02 -0.13 -0.04 7.15 6.85 2dm2A13 TYR 81 HE2 -0.22 0.01 -0.17 -0.04 6.85 6.44 2dm2A13 THR 82 H 0.21 0.43 0.30 -0.55 8.28 8.68 2dm2A13 THR 82 HA 0.04 0.33 0.98 -0.75 4.39 4.98 2dm2A13 THR 82 HB 0.11 -0.11 0.07 -0.04 4.32 4.35 2dm2A13 THR 82 HG23 0.03 -0.02 -0.04 -0.04 1.22 1.15 2dm2A13 ILE 83 H -0.09 0.29 0.17 -0.55 8.25 8.06 2dm2A13 ILE 83 HA -0.17 0.48 1.13 -0.75 4.18 4.86 2dm2A13 ILE 83 HB -1.34 -0.02 -0.15 -0.04 1.89 0.33 2dm2A13 ILE 83 HG12 -0.31 -0.01 -0.42 -0.04 1.49 0.71 2dm2A13 ILE 83 HG13 -0.87 0.09 -0.18 -0.04 1.21 0.21 2dm2A13 ILE 83 HG23 -0.41 -0.02 -0.04 -0.04 0.93 0.42 2dm2A13 ILE 83 HD13 -1.21 -0.01 -0.19 -0.04 0.88 -0.57 2dm2A13 MET 84 H 0.11 0.39 0.23 -0.55 8.47 8.66 2dm2A13 MET 84 HA 0.14 0.30 1.26 -0.75 4.52 5.46 2dm2A13 MET 84 HB2 0.12 -0.08 -0.00 -0.04 2.15 2.15 2dm2A13 MET 84 HB3 0.26 -0.05 0.10 -0.04 2.03 2.30 2dm2A13 MET 84 HG2 0.11 0.08 -0.44 -0.04 2.63 2.33 2dm2A13 MET 84 HG3 0.08 0.06 -0.11 -0.04 2.56 2.55 2dm2A13 MET 84 HE3 0.21 -0.01 -0.12 -0.04 2.10 2.14 2dm2A13 ALA 85 H -0.01 0.45 0.28 -0.55 8.40 8.58 2dm2A13 ALA 85 HA -0.13 0.35 0.90 -0.75 4.34 4.72 2dm2A13 ALA 85 HB3 -0.23 -0.02 -0.03 -0.04 1.41 1.10 2dm2A13 ALA 86 H -0.10 0.66 0.28 -0.55 8.40 8.70 2dm2A13 ALA 86 HA 0.01 0.11 0.93 -0.75 4.34 4.64 2dm2A13 ALA 86 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 2dm2A13 ASN 87 H -0.01 0.21 0.11 -0.55 8.53 8.30 2dm2A13 ASN 87 HA -0.03 0.22 0.75 -0.75 4.76 4.95 2dm2A13 ASN 87 HB2 -0.07 0.01 -0.15 -0.04 2.88 2.63 2dm2A13 ASN 87 HB3 -0.03 -0.07 0.15 -0.04 2.79 2.79 2dm2A13 ASN 87 HD21 -0.02 -0.18 -0.02 -0.04 7.03 6.77 2dm2A13 ASN 87 HD22 -0.03 0.20 -0.01 -0.04 7.74 7.86 2dm2A13 PRO 88 HA 0.00 0.08 0.40 -0.51 4.44 4.40 2dm2A13 PRO 88 HB2 -0.00 0.05 0.12 -0.04 2.28 2.41 2dm2A13 PRO 88 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.09 2dm2A13 PRO 88 HG2 -0.01 0.12 0.02 -0.04 2.03 2.13 2dm2A13 PRO 88 HG3 -0.01 0.02 0.07 -0.04 2.03 2.07 2dm2A13 PRO 88 HD2 -0.02 0.22 0.13 -0.04 3.68 3.96 2dm2A13 PRO 88 HD3 -0.01 0.12 0.10 -0.04 3.65 3.82 2dm2A13 GLN 89 H -0.01 -0.03 -0.87 -0.55 8.47 7.01 2dm2A13 GLN 89 HA 0.00 0.22 0.84 -0.75 4.36 4.67 2dm2A13 GLN 89 HB2 0.00 0.10 -0.18 -0.04 2.15 2.03 2dm2A13 GLN 89 HB3 0.01 -0.17 0.01 -0.04 2.02 1.83 2dm2A13 GLN 89 HG2 0.00 0.13 -0.15 -0.04 2.40 2.34 2dm2A13 GLN 89 HG3 -0.00 0.05 -0.21 -0.04 2.39 2.19 2dm2A13 GLN 89 HE21 0.00 0.22 0.02 -0.04 6.97 7.18 2dm2A13 GLN 89 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.57 2dm2A13 GLY 90 H -0.01 0.22 -0.08 -0.55 8.43 8.02 2dm2A13 GLY 90 HA2 0.00 -0.00 0.37 -0.51 4.01 3.87 2dm2A13 GLY 90 HA3 0.00 0.14 0.67 -0.51 4.01 4.32 2dm2A13 ARG 91 H 0.00 0.17 0.21 -0.55 8.46 8.29 2dm2A13 ARG 91 HA -0.03 0.23 1.07 -0.75 4.34 4.85 2dm2A13 ARG 91 HB2 0.02 -0.07 0.10 -0.04 1.90 1.91 2dm2A13 ARG 91 HB3 0.02 0.31 0.21 -0.04 1.80 2.30 2dm2A13 ARG 91 HG2 0.02 -0.15 0.13 -0.04 1.67 1.63 2dm2A13 ARG 91 HG3 0.01 -0.11 -0.14 -0.04 1.67 1.38 2dm2A13 ARG 91 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2dm2A13 ARG 91 HD3 0.02 -0.01 0.02 -0.04 3.22 3.20 2dm2A13 ILE 92 H -0.06 0.27 0.26 -0.55 8.25 8.17 2dm2A13 ILE 92 HA 0.05 0.21 0.96 -0.75 4.18 4.66 2dm2A13 ILE 92 HB 0.10 -0.02 0.11 -0.04 1.89 2.04 2dm2A13 ILE 92 HG12 -0.34 0.04 -0.04 -0.04 1.49 1.11 2dm2A13 ILE 92 HG13 -0.62 -0.02 -0.26 -0.04 1.21 0.27 2dm2A13 ILE 92 HG23 -0.03 0.05 -0.29 -0.04 0.93 0.63 2dm2A13 ILE 92 HD13 -0.89 -0.00 -0.35 -0.04 0.88 -0.40 2dm2A13 SER 93 H 0.26 0.24 0.25 -0.55 8.46 8.66 2dm2A13 SER 93 HA 0.27 0.34 0.93 -0.75 4.49 5.27 2dm2A13 SER 93 HB2 0.05 -0.00 0.01 -0.04 3.95 3.97 2dm2A13 SER 93 HB3 0.08 0.04 -0.16 -0.04 3.93 3.85 2dm2A13 CYS 94 H -0.06 0.23 0.26 -0.55 8.50 8.38 2dm2A13 CYS 94 HA -0.20 0.18 0.80 -0.75 4.58 4.61 2dm2A13 CYS 94 HB2 -1.71 0.02 -0.16 -0.04 2.97 1.08 2dm2A13 CYS 94 HB3 -0.56 -0.03 0.00 -0.04 2.97 2.34 2dm2A13 THR 95 H -0.12 0.22 0.25 -0.55 8.28 8.08 2dm2A13 THR 95 HA 0.00 0.39 1.04 -0.75 4.39 5.07 2dm2A13 THR 95 HB 0.02 -0.03 0.02 -0.04 4.32 4.29 2dm2A13 THR 95 HG23 0.05 0.03 0.00 -0.04 1.22 1.25 2dm2A13 GLY 96 H 0.08 0.48 0.33 -0.55 8.43 8.77 2dm2A13 GLY 96 HA2 0.15 0.23 0.88 -0.51 4.01 4.76 2dm2A13 GLY 96 HA3 0.02 -0.00 0.31 -0.51 4.01 3.82 2dm2A13 ARG 97 H 0.36 0.30 0.20 -0.55 8.46 8.76 2dm2A13 ARG 97 HA 0.14 0.29 0.98 -0.75 4.34 5.00 2dm2A13 ARG 97 HB2 -0.05 0.06 -0.11 -0.04 1.90 1.76 2dm2A13 ARG 97 HB3 -0.05 -0.06 0.06 -0.04 1.80 1.71 2dm2A13 ARG 97 HG2 -0.22 -0.02 -0.07 -0.04 1.67 1.32 2dm2A13 ARG 97 HG3 0.01 -0.03 -0.17 -0.04 1.67 1.45 2dm2A13 ARG 97 HD2 0.02 0.14 0.17 -0.04 3.22 3.50 2dm2A13 ARG 97 HD3 -0.06 0.01 0.03 -0.04 3.22 3.16 2dm2A13 LEU 98 H 0.14 0.32 0.16 -0.55 8.37 8.45 2dm2A13 LEU 98 HA 0.23 0.28 0.93 -0.75 4.35 5.03 2dm2A13 LEU 98 HB2 0.28 -0.05 -0.01 -0.04 1.64 1.81 2dm2A13 LEU 98 HB3 0.19 -0.01 -0.11 -0.04 1.64 1.67 2dm2A13 LEU 98 HG 0.40 0.06 -0.29 -0.04 1.64 1.77 2dm2A13 LEU 98 HD13 0.00 0.00 -0.21 -0.04 0.93 0.68 2dm2A13 LEU 98 HD23 0.25 0.02 -0.05 -0.04 0.89 1.07 2dm2A13 MET 99 H 0.10 0.48 0.21 -0.55 8.47 8.71 2dm2A13 MET 99 HA 0.02 0.11 0.75 -0.75 4.52 4.64 2dm2A13 MET 99 HB2 0.03 -0.05 0.28 -0.04 2.15 2.38 2dm2A13 MET 99 HB3 -0.02 0.04 0.04 -0.04 2.03 2.05 2dm2A13 MET 99 HG2 -0.01 0.03 -0.04 -0.04 2.63 2.58 2dm2A13 MET 99 HG3 0.00 -0.02 -0.06 -0.04 2.56 2.44 2dm2A13 MET 99 HE3 -0.02 -0.00 -0.07 -0.04 2.10 1.96 2dm2A13 VAL 100 H 0.01 0.26 0.18 -0.55 8.24 8.15 2dm2A13 VAL 100 HA -0.02 0.32 0.76 -0.75 4.13 4.44 2dm2A13 VAL 100 HB 0.02 0.03 0.04 -0.04 2.12 2.17 2dm2A13 VAL 100 HG13 0.03 -0.04 -0.37 -0.04 0.97 0.54 2dm2A13 VAL 100 HG23 0.08 0.02 -0.30 -0.04 0.95 0.71 2dm2A13 GLN 101 H -0.21 0.27 0.24 -0.55 8.47 8.22 2dm2A13 GLN 101 HA -0.17 0.16 0.95 -0.75 4.36 4.55 2dm2A13 GLN 101 HB2 -1.31 -0.04 0.14 -0.04 2.15 0.90 2dm2A13 GLN 101 HB3 -0.50 0.07 0.00 -0.04 2.02 1.55 2dm2A13 GLN 101 HG2 -0.46 0.00 -0.06 -0.04 2.40 1.84 2dm2A13 GLN 101 HG3 -0.25 0.03 -0.17 -0.04 2.39 1.96 2dm2A13 GLN 101 HE21 -1.17 -0.08 -0.15 -0.04 6.97 5.53 2dm2A13 GLN 101 HE22 -0.13 0.08 -0.23 -0.04 7.69 7.37 2dm2A13 ALA 102 H -0.07 0.19 0.13 -0.55 8.40 8.11 2dm2A13 ALA 102 HA 0.01 -0.06 0.39 -0.75 4.34 3.92 2dm2A13 ALA 102 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 2dm2A13 VAL 103 H 0.05 0.12 0.21 -0.55 8.24 8.07 2dm2A13 VAL 103 HA 0.11 0.13 0.96 -0.75 4.13 4.57 2dm2A13 VAL 103 HB 0.37 0.02 0.02 -0.04 2.12 2.49 2dm2A13 VAL 103 HG13 0.14 -0.10 0.20 -0.04 0.97 1.17 2dm2A13 VAL 103 HG23 0.09 0.00 -0.12 -0.04 0.95 0.89 2dm2A13 ASN 104 H 0.05 0.14 0.08 -0.55 8.53 8.25 2dm2A13 ASN 104 HA 0.03 0.02 0.51 -0.75 4.76 4.56 2dm2A13 ASN 104 HB2 0.02 -0.02 0.07 -0.04 2.88 2.92 2dm2A13 ASN 104 HB3 0.03 0.05 0.03 -0.04 2.79 2.85 2dm2A13 ASN 104 HD21 0.02 0.02 -0.12 -0.04 7.03 6.91 2dm2A13 ASN 104 HD22 0.01 -0.00 -0.12 -0.04 7.74 7.59 2dm2A13 SER 105 H 0.02 0.03 0.19 -0.55 8.46 8.15 2dm2A13 SER 105 HA 0.02 0.23 0.95 -0.75 4.49 4.93 2dm2A13 SER 105 HB2 0.01 0.01 0.01 -0.04 3.95 3.94 2dm2A13 SER 105 HB3 0.02 0.09 -0.01 -0.04 3.93 3.98 2dm2A13 GLY 106 H 0.01 0.13 0.18 -0.55 8.43 8.20 2dm2A13 GLY 106 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 2dm2A13 GLY 106 HA3 0.01 0.14 0.44 -0.51 4.01 4.09 2dm2A13 PRO 107 HA 0.00 0.00 0.50 -0.51 4.44 4.43 2dm2A13 PRO 107 HB2 0.00 0.13 -0.01 -0.04 2.28 2.36 2dm2A13 PRO 107 HB3 0.00 0.00 0.11 -0.04 2.02 2.10 2dm2A13 PRO 107 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 2dm2A13 PRO 107 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 2dm2A13 PRO 107 HD2 0.00 0.13 0.19 -0.04 3.68 3.96 2dm2A13 PRO 107 HD3 0.00 0.12 0.18 -0.04 3.65 3.92 2dm2A13 SER 108 H 0.00 0.06 0.20 -0.55 8.46 8.17 2dm2A13 SER 108 HA 0.00 0.04 0.41 -0.75 4.49 4.18 2dm2A13 SER 108 HB2 0.00 0.00 0.15 -0.04 3.95 4.06 2dm2A13 SER 108 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.96 2dm2A13 SER 109 H 0.00 0.14 0.21 -0.55 8.46 8.27 2dm2A13 SER 109 HA -0.00 0.18 0.91 -0.75 4.49 4.83 2dm2A13 SER 109 HB2 -0.00 -0.03 0.04 -0.04 3.95 3.92 2dm2A13 SER 109 HB3 0.00 0.10 -0.02 -0.04 3.93 3.97 2dm2A13 GLY 110 H -0.00 0.17 0.05 -0.55 8.43 8.11 2dm2A13 GLY 110 HA2 -0.00 0.05 0.19 -0.51 4.01 3.73 2dm2A13 GLY 110 HA3 -0.00 0.21 0.56 -0.51 4.01 4.27