============================================================================= 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 2.336 15.911 4.862 -99.200 -91.000 PHE 11 1.000 1.194 8.311 -0.130 -99.200 -91.000 HIS 17 0.900 6.957 -3.576 1.968 -99.200 -91.000 TYR 18 0.840 1.477 -4.559 7.932 -99.200 -91.000 PHE 21 1.000 2.374 -18.850 6.831 -99.200 -91.000 PHE 28 1.000 -1.066 -3.725 2.957 -99.200 -91.000 TYR 41 0.840 -9.769 8.506 -6.785 -99.200 -91.000 TRP 42 1.040 -7.381 2.304 -0.842 -99.200 -91.000 TRP6 42 1.020 -5.382 1.552 0.159 -99.200 -91.000 PHE 43 1.000 -6.236 3.505 -8.766 -99.200 -91.000 HIS 55 0.900 -11.744 -10.381 -0.884 -99.200 -91.000 TYR 56 0.840 -9.800 -6.507 -1.477 -99.200 -91.000 HIS 69 0.900 -10.593 -6.707 7.981 -99.200 -91.000 TYR 81 0.840 -3.417 -4.568 -2.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm2A10 GLY 1 HA2 0.00 -0.03 0.13 -0.51 4.01 3.59 2dm2A10 GLY 1 HA3 0.00 -0.04 0.21 -0.51 4.01 3.67 2dm2A10 SER 2 H 0.00 0.28 0.11 -0.55 8.46 8.30 2dm2A10 SER 2 HA 0.00 0.10 0.71 -0.75 4.49 4.54 2dm2A10 SER 2 HB2 0.00 0.05 -0.25 -0.04 3.95 3.71 2dm2A10 SER 2 HB3 0.00 -0.02 -0.03 -0.04 3.93 3.84 2dm2A10 SER 3 H 0.00 0.22 0.08 -0.55 8.46 8.22 2dm2A10 SER 3 HA 0.00 0.13 0.75 -0.75 4.49 4.61 2dm2A10 SER 3 HB2 0.00 -0.04 -0.00 -0.04 3.95 3.87 2dm2A10 SER 3 HB3 0.00 0.06 -0.05 -0.04 3.93 3.90 2dm2A10 GLY 4 H 0.00 0.19 0.09 -0.55 8.43 8.17 2dm2A10 GLY 4 HA2 0.00 0.08 0.71 -0.51 4.01 4.29 2dm2A10 GLY 4 HA3 0.01 0.06 0.24 -0.51 4.01 3.81 2dm2A10 SER 5 H 0.00 0.10 0.16 -0.55 8.46 8.17 2dm2A10 SER 5 HA 0.00 0.21 0.76 -0.75 4.49 4.70 2dm2A10 SER 5 HB2 -0.00 -0.05 0.15 -0.04 3.95 4.01 2dm2A10 SER 5 HB3 -0.00 0.02 0.03 -0.04 3.93 3.94 2dm2A10 SER 6 H 0.00 0.05 0.06 -0.55 8.46 8.03 2dm2A10 SER 6 HA 0.01 0.24 0.96 -0.75 4.49 4.94 2dm2A10 SER 6 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 2dm2A10 SER 6 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 2dm2A10 GLY 7 H 0.02 0.28 -0.09 -0.55 8.43 8.09 2dm2A10 GLY 7 HA2 0.06 0.22 0.85 -0.51 4.01 4.63 2dm2A10 GLY 7 HA3 0.03 0.02 0.28 -0.51 4.01 3.83 2dm2A10 ALA 8 H 0.04 0.04 -0.18 -0.55 8.40 7.75 2dm2A10 ALA 8 HA 0.01 0.04 0.25 -0.75 4.34 3.88 2dm2A10 ALA 8 HB3 0.02 0.06 -0.08 -0.04 1.41 1.37 2dm2A10 PRO 9 HA -0.23 0.01 -0.08 -0.51 4.44 3.63 2dm2A10 PRO 9 HB2 -0.30 -0.10 -0.11 -0.04 2.28 1.73 2dm2A10 PRO 9 HB3 -0.19 0.21 0.10 -0.04 2.02 2.10 2dm2A10 PRO 9 HG2 -0.11 -0.16 -0.16 -0.04 2.03 1.56 2dm2A10 PRO 9 HG3 -0.10 0.10 0.07 -0.04 2.03 2.05 2dm2A10 PRO 9 HD2 -0.03 -0.08 -0.02 -0.04 3.68 3.52 2dm2A10 PRO 9 HD3 -0.05 0.05 0.14 -0.04 3.65 3.76 2dm2A10 PHE 10 H -0.67 0.11 0.09 -0.55 8.34 7.32 2dm2A10 PHE 10 HA -0.16 0.11 0.65 -0.75 4.62 4.48 2dm2A10 PHE 10 HB2 -0.02 0.03 -0.11 -0.04 3.15 3.01 2dm2A10 PHE 10 HB3 -0.05 0.13 -0.23 -0.04 3.06 2.87 2dm2A10 PHE 10 HD2 -0.03 0.18 -0.27 -0.04 7.28 7.12 2dm2A10 PHE 10 HE2 -0.02 0.02 -0.06 -0.04 7.38 7.29 2dm2A10 PHE 10 HZ -0.01 0.00 -0.03 -0.04 7.32 7.24 2dm2A10 PHE 11 H 0.06 0.18 0.06 -0.55 8.34 8.08 2dm2A10 PHE 11 HA -0.03 0.12 0.55 -0.75 4.62 4.50 2dm2A10 PHE 11 HB2 0.03 0.02 0.15 -0.04 3.15 3.31 2dm2A10 PHE 11 HB3 0.01 -0.05 -0.12 -0.04 3.06 2.87 2dm2A10 PHE 11 HD2 -0.03 0.03 -0.10 -0.04 7.28 7.13 2dm2A10 PHE 11 HE2 -0.09 -0.00 -0.27 -0.04 7.38 6.97 2dm2A10 PHE 11 HZ -0.12 0.23 -0.11 -0.04 7.32 7.28 2dm2A10 GLU 12 H 0.10 0.73 0.44 -0.55 8.60 9.33 2dm2A10 GLU 12 HA 0.22 0.07 0.45 -0.75 4.29 4.28 2dm2A10 GLU 12 HB2 0.08 0.08 0.19 -0.04 2.09 2.40 2dm2A10 GLU 12 HB3 0.12 -0.04 -0.01 -0.04 1.99 2.02 2dm2A10 GLU 12 HG2 0.41 0.05 -0.03 -0.04 2.34 2.72 2dm2A10 GLU 12 HG3 0.15 -0.01 -0.05 -0.04 2.34 2.39 2dm2A10 MET 13 H 0.13 0.13 -0.00 -0.55 8.47 8.19 2dm2A10 MET 13 HA 0.06 0.23 0.94 -0.75 4.52 5.01 2dm2A10 MET 13 HB2 0.07 0.03 -0.04 -0.04 2.15 2.16 2dm2A10 MET 13 HB3 0.08 -0.31 0.24 -0.04 2.03 2.01 2dm2A10 MET 13 HG2 0.06 0.15 0.02 -0.04 2.63 2.81 2dm2A10 MET 13 HG3 0.04 0.04 0.05 -0.04 2.56 2.65 2dm2A10 MET 13 HE3 0.07 -0.03 -0.14 -0.04 2.10 1.96 2dm2A10 LYS 14 H 0.04 0.21 -0.11 -0.55 8.42 8.01 2dm2A10 LYS 14 HA -0.14 -0.03 0.28 -0.75 4.32 3.67 2dm2A10 LYS 14 HB2 -0.03 -0.00 0.03 -0.04 1.87 1.83 2dm2A10 LYS 14 HB3 -0.10 0.07 -0.01 -0.04 1.79 1.71 2dm2A10 LYS 14 HG2 0.04 0.04 0.02 -0.04 1.46 1.52 2dm2A10 LYS 14 HG3 0.00 0.02 0.04 -0.04 1.46 1.49 2dm2A10 LYS 14 HD2 -0.07 0.02 0.07 -0.04 1.69 1.67 2dm2A10 LYS 14 HD3 -0.25 -0.07 0.10 -0.04 1.68 1.41 2dm2A10 LYS 14 HE2 0.12 -0.06 0.05 -0.04 2.99 3.06 2dm2A10 LYS 14 HE3 0.09 0.03 0.06 -0.04 2.99 3.13 2dm2A10 LEU 15 H -0.20 0.04 0.12 -0.55 8.37 7.79 2dm2A10 LEU 15 HA 0.09 0.10 0.44 -0.75 4.35 4.22 2dm2A10 LEU 15 HB2 -0.12 0.06 0.17 -0.04 1.64 1.71 2dm2A10 LEU 15 HB3 0.03 0.03 0.04 -0.04 1.64 1.70 2dm2A10 LEU 15 HG -0.20 -0.05 -0.03 -0.04 1.64 1.32 2dm2A10 LEU 15 HD13 -0.11 -0.03 -0.21 -0.04 0.93 0.53 2dm2A10 LEU 15 HD23 0.22 0.02 -0.15 -0.04 0.89 0.94 2dm2A10 LYS 16 H 0.07 0.19 0.35 -0.55 8.42 8.47 2dm2A10 LYS 16 HA -0.22 0.01 0.43 -0.75 4.32 3.79 2dm2A10 LYS 16 HB2 -0.05 0.07 0.20 -0.04 1.87 2.04 2dm2A10 LYS 16 HB3 -0.38 -0.01 0.03 -0.04 1.79 1.39 2dm2A10 LYS 16 HG2 -0.36 0.03 0.15 -0.04 1.46 1.24 2dm2A10 LYS 16 HG3 -0.14 -0.02 0.10 -0.04 1.46 1.36 2dm2A10 LYS 16 HD2 -0.22 -0.00 0.03 -0.04 1.69 1.46 2dm2A10 LYS 16 HD3 -0.16 -0.01 0.05 -0.04 1.68 1.52 2dm2A10 LYS 16 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.94 2dm2A10 LYS 16 HE3 -0.04 -0.00 0.04 -0.04 2.99 2.95 2dm2A10 HIS 17 H -0.25 0.08 0.22 -0.55 8.41 7.91 2dm2A10 HIS 17 HA 0.03 0.21 0.86 -0.75 4.63 4.98 2dm2A10 HIS 17 HB2 -0.10 -0.05 0.14 -0.04 3.26 3.22 2dm2A10 HIS 17 HB3 -0.03 0.02 0.02 -0.04 3.20 3.17 2dm2A10 HIS 17 HD2 -0.03 -0.03 0.04 -0.04 6.97 6.91 2dm2A10 HIS 17 HE1 0.04 -0.05 -0.02 -0.04 7.75 7.67 2dm2A10 TYR 18 H 0.18 0.31 0.28 -0.55 8.29 8.50 2dm2A10 TYR 18 HA -0.03 0.16 0.90 -0.75 4.56 4.84 2dm2A10 TYR 18 HB2 -0.25 -0.03 0.03 -0.04 3.06 2.78 2dm2A10 TYR 18 HB3 -0.14 0.01 0.01 -0.04 2.98 2.82 2dm2A10 TYR 18 HD2 -0.42 -0.01 -0.03 -0.04 7.15 6.64 2dm2A10 TYR 18 HE2 -0.17 -0.05 0.02 -0.04 6.85 6.61 2dm2A10 LYS 19 H 0.09 0.21 0.15 -0.55 8.42 8.32 2dm2A10 LYS 19 HA 0.00 0.17 1.10 -0.75 4.32 4.84 2dm2A10 LYS 19 HB2 -0.01 -0.01 -0.04 -0.04 1.87 1.76 2dm2A10 LYS 19 HB3 0.00 -0.02 0.16 -0.04 1.79 1.89 2dm2A10 LYS 19 HG2 -0.12 0.05 -0.25 -0.04 1.46 1.10 2dm2A10 LYS 19 HG3 -0.10 0.01 0.02 -0.04 1.46 1.35 2dm2A10 LYS 19 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 2dm2A10 LYS 19 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.59 2dm2A10 LYS 19 HE2 -0.18 0.02 -0.07 -0.04 2.99 2.72 2dm2A10 LYS 19 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2dm2A10 ILE 20 H -0.05 0.58 0.31 -0.55 8.25 8.54 2dm2A10 ILE 20 HA 0.05 0.14 0.81 -0.75 4.18 4.43 2dm2A10 ILE 20 HB 0.05 -0.08 0.15 -0.04 1.89 1.97 2dm2A10 ILE 20 HG12 -0.00 -0.10 -0.20 -0.04 1.49 1.15 2dm2A10 ILE 20 HG13 0.00 -0.01 -0.22 -0.04 1.21 0.94 2dm2A10 ILE 20 HG23 -0.00 0.00 -0.26 -0.04 0.93 0.64 2dm2A10 ILE 20 HD13 -0.00 0.06 -0.26 -0.04 0.88 0.64 2dm2A10 PHE 21 H 0.23 0.15 0.19 -0.55 8.34 8.35 2dm2A10 PHE 21 HA 0.02 -0.01 1.05 -0.75 4.62 4.92 2dm2A10 PHE 21 HB2 0.00 0.01 0.12 -0.04 3.15 3.23 2dm2A10 PHE 21 HB3 0.01 -0.00 0.22 -0.04 3.06 3.24 2dm2A10 PHE 21 HD2 0.01 0.03 -0.04 -0.04 7.28 7.23 2dm2A10 PHE 21 HE2 0.01 0.02 -0.06 -0.04 7.38 7.31 2dm2A10 PHE 21 HZ 0.01 0.00 -0.04 -0.04 7.32 7.25 2dm2A10 GLU 22 H 0.21 0.42 0.28 -0.55 8.60 8.97 2dm2A10 GLU 22 HA 0.07 0.20 0.47 -0.75 4.29 4.28 2dm2A10 GLU 22 HB2 0.09 0.01 0.16 -0.04 2.09 2.31 2dm2A10 GLU 22 HB3 0.08 -0.11 0.24 -0.04 1.99 2.16 2dm2A10 GLU 22 HG2 0.05 0.05 0.18 -0.04 2.34 2.58 2dm2A10 GLU 22 HG3 0.05 -0.07 0.11 -0.04 2.34 2.39 2dm2A10 GLY 23 H 0.05 0.76 0.28 -0.55 8.43 8.96 2dm2A10 GLY 23 HA2 0.01 -0.10 0.36 -0.51 4.01 3.78 2dm2A10 GLY 23 HA3 0.02 0.15 0.75 -0.51 4.01 4.43 2dm2A10 MET 24 H 0.06 0.18 -0.62 -0.55 8.47 7.53 2dm2A10 MET 24 HA -0.00 0.05 0.40 -0.75 4.52 4.22 2dm2A10 MET 24 HB2 0.08 0.04 0.13 -0.04 2.15 2.36 2dm2A10 MET 24 HB3 0.02 0.11 0.04 -0.04 2.03 2.17 2dm2A10 MET 24 HG2 0.05 0.00 0.01 -0.04 2.63 2.65 2dm2A10 MET 24 HG3 0.12 -0.13 0.07 -0.04 2.56 2.58 2dm2A10 MET 24 HE3 0.02 0.00 0.05 -0.04 2.10 2.14 2dm2A10 PRO 25 HA -0.16 0.34 0.45 -0.51 4.44 4.56 2dm2A10 PRO 25 HB2 -0.20 -0.06 -0.08 -0.04 2.28 1.90 2dm2A10 PRO 25 HB3 -0.14 0.06 0.12 -0.04 2.02 2.03 2dm2A10 PRO 25 HG2 -0.06 -0.02 0.05 -0.04 2.03 1.95 2dm2A10 PRO 25 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 2dm2A10 PRO 25 HD2 -0.03 0.00 0.24 -0.04 3.68 3.86 2dm2A10 PRO 25 HD3 -0.03 0.19 0.24 -0.04 3.65 4.01 2dm2A10 VAL 26 H -0.28 0.29 0.21 -0.55 8.24 7.91 2dm2A10 VAL 26 HA -0.27 0.15 0.80 -0.75 4.13 4.06 2dm2A10 VAL 26 HB -0.10 0.08 -0.22 -0.04 2.12 1.84 2dm2A10 VAL 26 HG13 -0.03 -0.03 -0.07 -0.04 0.97 0.80 2dm2A10 VAL 26 HG23 -0.34 -0.00 -0.17 -0.04 0.95 0.40 2dm2A10 THR 27 H -0.53 0.21 0.10 -0.55 8.28 7.50 2dm2A10 THR 27 HA -0.19 0.37 1.06 -0.75 4.39 4.88 2dm2A10 THR 27 HB -0.32 -0.01 0.06 -0.04 4.32 4.01 2dm2A10 THR 27 HG23 -0.07 -0.00 -0.17 -0.04 1.22 0.94 2dm2A10 PHE 28 H -0.04 0.62 0.20 -0.55 8.34 8.57 2dm2A10 PHE 28 HA 0.00 0.21 0.98 -0.75 4.62 5.06 2dm2A10 PHE 28 HB2 -0.24 0.01 0.12 -0.04 3.15 3.00 2dm2A10 PHE 28 HB3 0.06 -0.01 -0.02 -0.04 3.06 3.05 2dm2A10 PHE 28 HD2 -0.11 0.01 -0.11 -0.04 7.28 7.03 2dm2A10 PHE 28 HE2 -0.05 0.13 -0.07 -0.04 7.38 7.35 2dm2A10 PHE 28 HZ 0.09 0.05 -0.10 -0.04 7.32 7.31 2dm2A10 THR 29 H 0.15 0.22 0.12 -0.55 8.28 8.22 2dm2A10 THR 29 HA 0.16 0.33 1.08 -0.75 4.39 5.21 2dm2A10 THR 29 HB 0.09 -0.01 0.05 -0.04 4.32 4.41 2dm2A10 THR 29 HG23 0.08 -0.02 -0.01 -0.04 1.22 1.23 2dm2A10 CYS 30 H 0.16 0.52 0.30 -0.55 8.50 8.93 2dm2A10 CYS 30 HA 0.11 0.24 0.68 -0.75 4.58 4.86 2dm2A10 CYS 30 HB2 0.11 -0.04 -0.12 -0.04 2.97 2.88 2dm2A10 CYS 30 HB3 0.12 0.10 -0.20 -0.04 2.97 2.95 2dm2A10 ARG 31 H 0.10 0.17 0.16 -0.55 8.46 8.33 2dm2A10 ARG 31 HA 0.04 0.18 0.91 -0.75 4.34 4.72 2dm2A10 ARG 31 HB2 0.07 -0.10 0.17 -0.04 1.90 2.01 2dm2A10 ARG 31 HB3 0.03 0.08 0.01 -0.04 1.80 1.88 2dm2A10 ARG 31 HG2 0.03 0.05 -0.04 -0.04 1.67 1.67 2dm2A10 ARG 31 HG3 0.05 -0.03 -0.14 -0.04 1.67 1.52 2dm2A10 ARG 31 HD2 0.04 0.01 -0.06 -0.04 3.22 3.17 2dm2A10 ARG 31 HD3 0.06 -0.00 -0.06 -0.04 3.22 3.17 2dm2A10 VAL 32 H -0.01 0.31 0.22 -0.55 8.24 8.21 2dm2A10 VAL 32 HA -0.17 0.03 0.82 -0.75 4.13 4.06 2dm2A10 VAL 32 HB -0.10 0.14 0.12 -0.04 2.12 2.24 2dm2A10 VAL 32 HG13 -0.31 0.00 -0.09 -0.04 0.97 0.53 2dm2A10 VAL 32 HG23 0.08 -0.03 -0.18 -0.04 0.95 0.78 2dm2A10 ALA 33 H -0.55 0.18 0.20 -0.55 8.40 7.68 2dm2A10 ALA 33 HA -0.40 0.23 0.78 -0.75 4.34 4.20 2dm2A10 ALA 33 HB3 -1.75 0.08 0.12 -0.04 1.41 -0.18 2dm2A10 GLY 34 H -0.24 0.08 0.01 -0.55 8.43 7.74 2dm2A10 GLY 34 HA2 -0.08 0.10 0.16 -0.51 4.01 3.68 2dm2A10 GLY 34 HA3 -0.14 0.21 0.79 -0.51 4.01 4.36 2dm2A10 ASN 35 H -0.03 0.33 0.05 -0.55 8.53 8.34 2dm2A10 ASN 35 HA -0.04 -0.03 0.64 -0.75 4.76 4.59 2dm2A10 ASN 35 HB2 -0.02 0.03 -0.10 -0.04 2.88 2.76 2dm2A10 ASN 35 HB3 -0.00 -0.02 0.06 -0.04 2.79 2.78 2dm2A10 ASN 35 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 2dm2A10 ASN 35 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.62 2dm2A10 PRO 36 HA -0.02 0.03 0.37 -0.51 4.44 4.30 2dm2A10 PRO 36 HB2 -0.02 0.13 -0.03 -0.04 2.28 2.32 2dm2A10 PRO 36 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.05 2dm2A10 PRO 36 HG2 -0.02 0.06 0.00 -0.04 2.03 2.03 2dm2A10 PRO 36 HG3 -0.01 0.00 0.07 -0.04 2.03 2.05 2dm2A10 PRO 36 HD2 -0.01 0.08 0.29 -0.04 3.68 3.99 2dm2A10 PRO 36 HD3 -0.01 0.06 0.20 -0.04 3.65 3.86 2dm2A10 LYS 37 H -0.04 0.02 0.13 -0.55 8.42 7.98 2dm2A10 LYS 37 HA -0.08 0.26 0.34 -0.75 4.32 4.09 2dm2A10 LYS 37 HB2 -0.06 0.06 0.08 -0.04 1.87 1.91 2dm2A10 LYS 37 HB3 -0.04 -0.01 0.18 -0.04 1.79 1.88 2dm2A10 LYS 37 HG2 -0.03 -0.03 0.03 -0.04 1.46 1.38 2dm2A10 LYS 37 HG3 -0.04 -0.12 0.05 -0.04 1.46 1.32 2dm2A10 LYS 37 HD2 -0.05 -0.11 -0.13 -0.04 1.69 1.36 2dm2A10 LYS 37 HD3 -0.08 0.30 -0.58 -0.04 1.68 1.29 2dm2A10 LYS 37 HE2 -0.06 0.06 -0.05 -0.04 2.99 2.90 2dm2A10 LYS 37 HE3 -0.04 -0.03 -0.04 -0.04 2.99 2.84 2dm2A10 PRO 38 HA -0.07 0.16 0.59 -0.51 4.44 4.62 2dm2A10 PRO 38 HB2 -0.11 -0.19 -0.19 -0.04 2.28 1.74 2dm2A10 PRO 38 HB3 -0.09 -0.03 -0.14 -0.04 2.02 1.72 2dm2A10 PRO 38 HG2 -0.16 -0.09 -0.07 -0.04 2.03 1.67 2dm2A10 PRO 38 HG3 -0.18 0.14 0.04 -0.04 2.03 1.98 2dm2A10 PRO 38 HD2 -0.12 0.07 0.08 -0.04 3.68 3.66 2dm2A10 PRO 38 HD3 -0.11 0.08 -0.02 -0.04 3.65 3.56 2dm2A10 LYS 39 H -0.07 0.46 0.34 -0.55 8.42 8.60 2dm2A10 LYS 39 HA -0.22 0.06 0.54 -0.75 4.32 3.95 2dm2A10 LYS 39 HB2 0.00 -0.09 0.24 -0.04 1.87 1.98 2dm2A10 LYS 39 HB3 -0.34 0.05 0.04 -0.04 1.79 1.49 2dm2A10 LYS 39 HG2 -0.05 0.06 0.04 -0.04 1.46 1.46 2dm2A10 LYS 39 HG3 0.01 0.02 0.09 -0.04 1.46 1.53 2dm2A10 LYS 39 HD2 0.07 -0.01 0.01 -0.04 1.69 1.71 2dm2A10 LYS 39 HD3 0.21 -0.02 0.01 -0.04 1.68 1.84 2dm2A10 LYS 39 HE2 0.16 -0.03 0.00 -0.04 2.99 3.08 2dm2A10 LYS 39 HE3 -0.02 0.04 0.02 -0.04 2.99 2.99 2dm2A10 ILE 40 H -0.32 0.16 0.23 -0.55 8.25 7.77 2dm2A10 ILE 40 HA -0.30 0.10 0.54 -0.75 4.18 3.77 2dm2A10 ILE 40 HB -0.16 -0.03 0.02 -0.04 1.89 1.68 2dm2A10 ILE 40 HG12 -0.16 0.23 0.00 -0.04 1.49 1.53 2dm2A10 ILE 40 HG13 -0.08 -0.02 -0.08 -0.04 1.21 0.99 2dm2A10 ILE 40 HG23 -0.30 -0.06 -0.15 -0.04 0.93 0.37 2dm2A10 ILE 40 HD13 -0.15 -0.00 -0.17 -0.04 0.88 0.52 2dm2A10 TYR 41 H -0.30 0.19 0.05 -0.55 8.29 7.67 2dm2A10 TYR 41 HA -0.21 0.08 0.73 -0.75 4.56 4.40 2dm2A10 TYR 41 HB2 -0.05 0.08 0.12 -0.04 3.06 3.17 2dm2A10 TYR 41 HB3 -0.54 -0.03 -0.02 -0.04 2.98 2.35 2dm2A10 TYR 41 HD2 0.00 0.03 0.01 -0.04 7.15 7.15 2dm2A10 TYR 41 HE2 0.02 -0.05 -0.04 -0.04 6.85 6.74 2dm2A10 TRP 42 H -0.01 0.18 0.12 -0.55 7.97 7.72 2dm2A10 TRP 42 HA -0.19 0.16 0.82 -0.75 4.62 4.65 2dm2A10 TRP 42 HB2 -0.14 0.03 0.12 -0.04 3.23 3.21 2dm2A10 TRP 42 HB3 -0.10 0.00 -0.06 -0.04 3.23 3.04 2dm2A10 TRP 42 HD1 -0.08 0.04 -0.11 -0.04 7.22 7.03 2dm2A10 TRP 42 HE1 -0.03 -0.00 -0.15 -0.04 10.20 9.98 2dm2A10 TRP 42 HE3 0.02 -0.01 -0.14 -0.04 7.59 7.42 2dm2A10 TRP 42 HZ2 0.00 -0.02 -0.19 -0.04 7.44 7.19 2dm2A10 TRP 42 HZ3 -0.22 -0.01 -0.16 -0.04 7.13 6.69 2dm2A10 TRP 42 HH2 -0.03 0.05 -0.18 -0.04 7.19 6.98 2dm2A10 PHE 43 H 0.14 0.45 0.30 -0.55 8.34 8.68 2dm2A10 PHE 43 HA 0.06 0.28 0.97 -0.75 4.62 5.17 2dm2A10 PHE 43 HB2 0.01 0.05 0.20 -0.04 3.15 3.36 2dm2A10 PHE 43 HB3 -0.00 -0.10 -0.04 -0.04 3.06 2.88 2dm2A10 PHE 43 HD2 0.01 0.02 -0.15 -0.04 7.28 7.12 2dm2A10 PHE 43 HE2 0.00 -0.02 -0.06 -0.04 7.38 7.26 2dm2A10 PHE 43 HZ -0.15 0.02 -0.09 -0.04 7.32 7.07 2dm2A10 LYS 44 H 0.06 0.80 0.30 -0.55 8.42 9.02 2dm2A10 LYS 44 HA -0.34 0.19 1.05 -0.75 4.32 4.47 2dm2A10 LYS 44 HB2 -0.24 -0.02 -0.02 -0.04 1.87 1.55 2dm2A10 LYS 44 HB3 -0.13 0.03 0.03 -0.04 1.79 1.68 2dm2A10 LYS 44 HG2 -1.26 -0.01 -0.02 -0.04 1.46 0.13 2dm2A10 LYS 44 HG3 -0.45 -0.01 -0.08 -0.04 1.46 0.88 2dm2A10 LYS 44 HD2 -0.10 -0.03 -0.17 -0.04 1.69 1.35 2dm2A10 LYS 44 HD3 -0.20 0.03 -0.35 -0.04 1.68 1.11 2dm2A10 LYS 44 HE2 -0.12 0.03 -0.05 -0.04 2.99 2.81 2dm2A10 LYS 44 HE3 -0.05 0.12 -0.15 -0.04 2.99 2.87 2dm2A10 ASP 45 H -0.18 0.50 0.30 -0.55 8.40 8.48 2dm2A10 ASP 45 HA -0.05 0.04 0.38 -0.75 4.63 4.24 2dm2A10 ASP 45 HB2 -0.03 0.01 0.19 -0.04 2.71 2.83 2dm2A10 ASP 45 HB3 -0.07 0.00 0.05 -0.04 2.70 2.64 2dm2A10 GLY 46 H -0.00 -0.05 -0.89 -0.55 8.43 6.93 2dm2A10 GLY 46 HA2 -0.03 -0.04 0.17 -0.51 4.01 3.60 2dm2A10 GLY 46 HA3 -0.03 0.12 0.58 -0.51 4.01 4.17 2dm2A10 LYS 47 H 0.07 0.08 -0.00 -0.55 8.42 8.01 2dm2A10 LYS 47 HA 0.06 0.11 0.81 -0.75 4.32 4.54 2dm2A10 LYS 47 HB2 0.02 0.06 0.02 -0.04 1.87 1.93 2dm2A10 LYS 47 HB3 0.04 -0.01 0.01 -0.04 1.79 1.78 2dm2A10 LYS 47 HG2 0.01 0.02 -0.02 -0.04 1.46 1.43 2dm2A10 LYS 47 HG3 0.00 0.10 -0.60 -0.04 1.46 0.91 2dm2A10 LYS 47 HD2 0.00 -0.02 -0.10 -0.04 1.69 1.52 2dm2A10 LYS 47 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 2dm2A10 LYS 47 HE2 -0.00 0.10 -0.06 -0.04 2.99 2.98 2dm2A10 LYS 47 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 2dm2A10 GLN 48 H 0.11 0.14 0.15 -0.55 8.47 8.32 2dm2A10 GLN 48 HA 0.17 0.19 0.64 -0.75 4.36 4.60 2dm2A10 GLN 48 HB2 0.17 0.01 0.10 -0.04 2.15 2.39 2dm2A10 GLN 48 HB3 0.09 -0.03 0.11 -0.04 2.02 2.14 2dm2A10 GLN 48 HG2 0.07 0.02 -0.24 -0.04 2.40 2.22 2dm2A10 GLN 48 HG3 0.10 0.05 0.03 -0.04 2.39 2.52 2dm2A10 GLN 48 HE21 0.06 -0.05 -0.20 -0.04 6.97 6.73 2dm2A10 GLN 48 HE22 0.05 -0.01 -0.04 -0.04 7.69 7.65 2dm2A10 ILE 49 H 0.04 0.33 0.22 -0.55 8.25 8.29 2dm2A10 ILE 49 HA 0.08 0.11 0.91 -0.75 4.18 4.53 2dm2A10 ILE 49 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 2dm2A10 ILE 49 HG12 -0.05 0.02 -0.13 -0.04 1.49 1.29 2dm2A10 ILE 49 HG13 0.01 0.05 -0.12 -0.04 1.21 1.11 2dm2A10 ILE 49 HG23 0.06 0.02 -0.08 -0.04 0.93 0.88 2dm2A10 ILE 49 HD13 -0.16 -0.03 -0.17 -0.04 0.88 0.48 2dm2A10 SER 50 H 0.08 0.14 0.12 -0.55 8.46 8.25 2dm2A10 SER 50 HA 0.07 0.13 0.45 -0.75 4.49 4.37 2dm2A10 SER 50 HB2 0.05 0.06 0.12 -0.04 3.95 4.15 2dm2A10 SER 50 HB3 0.06 -0.06 0.13 -0.04 3.93 4.02 2dm2A10 PRO 51 HA 0.05 0.14 0.43 -0.51 4.44 4.55 2dm2A10 PRO 51 HB2 0.04 0.06 0.00 -0.04 2.28 2.34 2dm2A10 PRO 51 HB3 0.05 0.05 0.13 -0.04 2.02 2.21 2dm2A10 PRO 51 HG2 0.04 -0.04 0.13 -0.04 2.03 2.13 2dm2A10 PRO 51 HG3 0.05 0.08 0.11 -0.04 2.03 2.23 2dm2A10 PRO 51 HD2 0.05 0.02 0.26 -0.04 3.68 3.98 2dm2A10 PRO 51 HD3 0.07 0.22 0.24 -0.04 3.65 4.14 2dm2A10 LYS 52 H 0.04 0.06 -0.07 -0.55 8.42 7.90 2dm2A10 LYS 52 HA 0.03 0.12 0.38 -0.75 4.32 4.09 2dm2A10 LYS 52 HB2 0.03 -0.06 0.09 -0.04 1.87 1.89 2dm2A10 LYS 52 HB3 0.03 -0.01 -0.05 -0.04 1.79 1.72 2dm2A10 LYS 52 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 2dm2A10 LYS 52 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 2dm2A10 LYS 52 HD2 0.02 0.04 0.01 -0.04 1.69 1.72 2dm2A10 LYS 52 HD3 0.03 -0.09 0.05 -0.04 1.68 1.63 2dm2A10 LYS 52 HE2 0.03 -0.02 0.04 -0.04 2.99 3.00 2dm2A10 LYS 52 HE3 0.02 0.02 0.02 -0.04 2.99 3.02 2dm2A10 SER 53 H 0.06 -0.03 -0.40 -0.55 8.46 7.54 2dm2A10 SER 53 HA 0.04 -0.08 0.32 -0.75 4.49 4.02 2dm2A10 SER 53 HB2 0.08 -0.07 0.11 -0.04 3.95 4.03 2dm2A10 SER 53 HB3 0.14 0.32 0.12 -0.04 3.93 4.47 2dm2A10 ASP 54 H 0.03 0.03 0.27 -0.55 8.40 8.19 2dm2A10 ASP 54 HA 0.01 0.14 0.34 -0.75 4.63 4.37 2dm2A10 ASP 54 HB2 0.02 -0.11 0.14 -0.04 2.71 2.71 2dm2A10 ASP 54 HB3 -0.00 -0.01 -0.02 -0.04 2.70 2.63 2dm2A10 HIS 55 H 0.06 -0.08 -0.47 -0.55 8.41 7.38 2dm2A10 HIS 55 HA -0.15 -0.05 0.33 -0.75 4.63 4.01 2dm2A10 HIS 55 HB2 -0.17 -0.06 0.07 -0.04 3.26 3.05 2dm2A10 HIS 55 HB3 -0.38 -0.01 0.05 -0.04 3.20 2.83 2dm2A10 HIS 55 HD2 -0.14 -0.03 0.02 -0.04 6.97 6.78 2dm2A10 HIS 55 HE1 -0.20 -0.04 0.05 -0.04 7.75 7.52 2dm2A10 TYR 56 H 0.08 0.18 -0.10 -0.55 8.29 7.90 2dm2A10 TYR 56 HA -0.02 0.22 0.95 -0.75 4.56 4.96 2dm2A10 TYR 56 HB2 0.02 0.06 0.05 -0.04 3.06 3.15 2dm2A10 TYR 56 HB3 -0.07 -0.05 -0.07 -0.04 2.98 2.76 2dm2A10 TYR 56 HD2 0.04 0.06 -0.07 -0.04 7.15 7.14 2dm2A10 TYR 56 HE2 0.11 -0.01 -0.09 -0.04 6.85 6.82 2dm2A10 THR 57 H 0.11 0.50 0.32 -0.55 8.28 8.65 2dm2A10 THR 57 HA 0.02 0.26 0.95 -0.75 4.39 4.86 2dm2A10 THR 57 HB 0.04 -0.10 0.23 -0.04 4.32 4.44 2dm2A10 THR 57 HG23 -0.05 -0.01 -0.11 -0.04 1.22 1.01 2dm2A10 ILE 58 H -0.01 0.32 0.11 -0.55 8.25 8.12 2dm2A10 ILE 58 HA -0.10 0.17 0.87 -0.75 4.18 4.36 2dm2A10 ILE 58 HB 0.00 0.01 0.14 -0.04 1.89 2.00 2dm2A10 ILE 58 HG12 -0.38 -0.04 -0.14 -0.04 1.49 0.90 2dm2A10 ILE 58 HG13 -0.09 0.03 -0.22 -0.04 1.21 0.89 2dm2A10 ILE 58 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.79 2dm2A10 ILE 58 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 2dm2A10 GLN 59 H -0.01 0.40 0.25 -0.55 8.47 8.57 2dm2A10 GLN 59 HA 0.01 0.16 0.96 -0.75 4.36 4.74 2dm2A10 GLN 59 HB2 -0.00 0.03 0.10 -0.04 2.15 2.24 2dm2A10 GLN 59 HB3 -0.00 -0.02 -0.06 -0.04 2.02 1.90 2dm2A10 GLN 59 HG2 -0.01 0.03 -0.08 -0.04 2.40 2.30 2dm2A10 GLN 59 HG3 -0.02 -0.02 -0.49 -0.04 2.39 1.82 2dm2A10 GLN 59 HE21 -0.03 0.01 -0.05 -0.04 6.97 6.86 2dm2A10 GLN 59 HE22 -0.05 -0.02 -0.05 -0.04 7.69 7.53 2dm2A10 ARG 60 H 0.02 0.20 0.12 -0.55 8.46 8.25 2dm2A10 ARG 60 HA 0.05 0.41 1.09 -0.75 4.34 5.13 2dm2A10 ARG 60 HB2 0.02 0.08 -0.02 -0.04 1.90 1.94 2dm2A10 ARG 60 HB3 0.04 -0.05 -0.06 -0.04 1.80 1.70 2dm2A10 ARG 60 HG2 0.01 -0.06 0.13 -0.04 1.67 1.72 2dm2A10 ARG 60 HG3 0.01 0.03 -0.13 -0.04 1.67 1.54 2dm2A10 ARG 60 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.15 2dm2A10 ARG 60 HD3 -0.00 0.06 -0.05 -0.04 3.22 3.18 2dm2A10 ASP 61 H 0.03 0.47 0.27 -0.55 8.40 8.62 2dm2A10 ASP 61 HA 0.01 0.15 0.65 -0.75 4.63 4.68 2dm2A10 ASP 61 HB2 0.01 -0.16 0.11 -0.04 2.71 2.63 2dm2A10 ASP 61 HB3 0.01 -0.03 0.11 -0.04 2.70 2.74 2dm2A10 LEU 62 H 0.00 0.14 0.16 -0.55 8.37 8.13 2dm2A10 LEU 62 HA -0.00 0.13 0.34 -0.75 4.35 4.06 2dm2A10 LEU 62 HB2 0.00 -0.09 0.20 -0.04 1.64 1.70 2dm2A10 LEU 62 HB3 -0.00 0.08 0.00 -0.04 1.64 1.68 2dm2A10 LEU 62 HG -0.00 0.01 0.10 -0.04 1.64 1.71 2dm2A10 LEU 62 HD13 -0.00 0.00 0.05 -0.04 0.93 0.94 2dm2A10 LEU 62 HD23 -0.00 0.02 0.02 -0.04 0.89 0.88 2dm2A10 ASP 63 H 0.00 0.03 -0.07 -0.55 8.40 7.81 2dm2A10 ASP 63 HA -0.01 0.05 0.33 -0.75 4.63 4.24 2dm2A10 ASP 63 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 2dm2A10 ASP 63 HB3 0.00 -0.11 -0.01 -0.04 2.70 2.54 2dm2A10 GLY 64 H -0.00 -0.10 -0.58 -0.55 8.43 7.21 2dm2A10 GLY 64 HA2 -0.02 0.09 0.27 -0.51 4.01 3.85 2dm2A10 GLY 64 HA3 -0.04 0.24 1.00 -0.51 4.01 4.70 2dm2A10 THR 65 H 0.01 -0.05 0.15 -0.55 8.28 7.84 2dm2A10 THR 65 HA 0.03 0.19 1.01 -0.75 4.39 4.86 2dm2A10 THR 65 HB 0.03 -0.11 0.09 -0.04 4.32 4.30 2dm2A10 THR 65 HG23 0.06 0.05 -0.06 -0.04 1.22 1.23 2dm2A10 CYS 66 H 0.11 0.40 0.35 -0.55 8.50 8.81 2dm2A10 CYS 66 HA 0.15 0.25 0.99 -0.75 4.58 5.22 2dm2A10 CYS 66 HB2 0.33 -0.01 0.06 -0.04 2.97 3.30 2dm2A10 CYS 66 HB3 0.54 -0.03 -0.01 -0.04 2.97 3.44 2dm2A10 SER 67 H 0.12 0.25 0.18 -0.55 8.46 8.46 2dm2A10 SER 67 HA 0.10 0.34 0.83 -0.75 4.49 5.01 2dm2A10 SER 67 HB2 0.02 -0.02 -0.07 -0.04 3.95 3.84 2dm2A10 SER 67 HB3 0.06 0.01 -0.21 -0.04 3.93 3.75 2dm2A10 LEU 68 H -0.08 0.56 0.24 -0.55 8.37 8.55 2dm2A10 LEU 68 HA -0.25 0.26 0.90 -0.75 4.35 4.51 2dm2A10 LEU 68 HB2 -1.25 -0.03 0.02 -0.04 1.64 0.34 2dm2A10 LEU 68 HB3 -0.43 -0.06 0.11 -0.04 1.64 1.23 2dm2A10 LEU 68 HG -0.25 0.09 -0.16 -0.04 1.64 1.27 2dm2A10 LEU 68 HD13 -0.84 -0.01 -0.15 -0.04 0.93 -0.10 2dm2A10 LEU 68 HD23 -0.56 -0.01 -0.15 -0.04 0.89 0.12 2dm2A10 HIS 69 H 0.01 0.47 0.34 -0.55 8.41 8.68 2dm2A10 HIS 69 HA -0.08 0.33 1.10 -0.75 4.63 5.23 2dm2A10 HIS 69 HB2 -0.07 -0.01 -0.03 -0.04 3.26 3.10 2dm2A10 HIS 69 HB3 -0.06 0.06 0.17 -0.04 3.20 3.33 2dm2A10 HIS 69 HD2 -0.07 -0.01 -0.09 -0.04 6.97 6.75 2dm2A10 HIS 69 HE1 -0.07 -0.02 -0.08 -0.04 7.75 7.53 2dm2A10 THR 70 H -0.62 0.38 0.19 -0.55 8.28 7.68 2dm2A10 THR 70 HA -0.17 0.34 1.01 -0.75 4.39 4.82 2dm2A10 THR 70 HB -0.10 -0.06 0.08 -0.04 4.32 4.20 2dm2A10 THR 70 HG23 -0.23 -0.07 -0.29 -0.04 1.22 0.59 2dm2A10 THR 71 H -0.10 0.36 0.13 -0.55 8.28 8.12 2dm2A10 THR 71 HA -0.06 0.03 0.41 -0.75 4.39 4.02 2dm2A10 THR 71 HB 0.12 0.01 0.11 -0.04 4.32 4.52 2dm2A10 THR 71 HG23 -0.11 0.04 0.02 -0.04 1.22 1.13 2dm2A10 ALA 72 H -0.31 0.10 -0.33 -0.55 8.40 7.32 2dm2A10 ALA 72 HA -0.07 0.35 0.86 -0.75 4.34 4.72 2dm2A10 ALA 72 HB3 -0.07 -0.03 -0.03 -0.04 1.41 1.24 2dm2A10 SER 73 H -0.02 0.37 -0.12 -0.55 8.46 8.15 2dm2A10 SER 73 HA 0.08 0.13 0.88 -0.75 4.49 4.83 2dm2A10 SER 73 HB2 0.07 -0.06 -0.11 -0.04 3.95 3.81 2dm2A10 SER 73 HB3 -0.01 0.09 -0.12 -0.04 3.93 3.85 2dm2A10 THR 74 H 0.12 0.23 0.03 -0.55 8.28 8.12 2dm2A10 THR 74 HA 0.06 0.11 0.68 -0.75 4.39 4.48 2dm2A10 THR 74 HB 0.05 -0.04 0.06 -0.04 4.32 4.34 2dm2A10 THR 74 HG23 0.06 0.03 -0.09 -0.04 1.22 1.17 2dm2A10 LEU 75 H 0.05 0.14 0.13 -0.55 8.37 8.14 2dm2A10 LEU 75 HA 0.05 0.08 0.26 -0.75 4.35 3.98 2dm2A10 LEU 75 HB2 0.03 -0.04 0.08 -0.04 1.64 1.68 2dm2A10 LEU 75 HB3 0.03 0.12 0.02 -0.04 1.64 1.77 2dm2A10 LEU 75 HG 0.04 -0.09 0.12 -0.04 1.64 1.67 2dm2A10 LEU 75 HD13 0.03 0.01 0.05 -0.04 0.93 0.98 2dm2A10 LEU 75 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.83 2dm2A10 ASP 76 H 0.04 -0.05 -0.48 -0.55 8.40 7.37 2dm2A10 ASP 76 HA 0.04 0.10 0.31 -0.75 4.63 4.32 2dm2A10 ASP 76 HB2 0.02 -0.03 0.03 -0.04 2.71 2.69 2dm2A10 ASP 76 HB3 0.04 -0.08 -0.01 -0.04 2.70 2.61 2dm2A10 ASP 77 H 0.10 0.20 -0.18 -0.55 8.40 7.98 2dm2A10 ASP 77 HA 0.19 -0.03 0.22 -0.75 4.63 4.25 2dm2A10 ASP 77 HB2 0.31 -0.02 -0.04 -0.04 2.71 2.91 2dm2A10 ASP 77 HB3 0.19 -0.15 0.09 -0.04 2.70 2.80 2dm2A10 ASP 78 H 0.10 0.23 -0.54 -0.55 8.40 7.64 2dm2A10 ASP 78 HA 0.14 -0.16 0.26 -0.75 4.63 4.12 2dm2A10 ASP 78 HB2 0.06 -0.15 0.06 -0.04 2.71 2.64 2dm2A10 ASP 78 HB3 0.05 0.19 0.18 -0.04 2.70 3.08 2dm2A10 GLY 79 H 0.16 0.02 0.19 -0.55 8.43 8.25 2dm2A10 GLY 79 HA2 0.04 0.05 0.44 -0.51 4.01 4.04 2dm2A10 GLY 79 HA3 0.02 0.04 0.49 -0.51 4.01 4.05 2dm2A10 ASN 80 H -0.05 0.19 0.20 -0.55 8.53 8.33 2dm2A10 ASN 80 HA 0.13 0.32 0.93 -0.75 4.76 5.37 2dm2A10 ASN 80 HB2 0.04 0.03 0.11 -0.04 2.88 3.02 2dm2A10 ASN 80 HB3 0.04 0.07 -0.01 -0.04 2.79 2.85 2dm2A10 ASN 80 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 2dm2A10 ASN 80 HD22 -0.01 0.02 0.05 -0.04 7.74 7.76 2dm2A10 TYR 81 H 0.22 0.23 0.15 -0.55 8.29 8.34 2dm2A10 TYR 81 HA 0.03 0.24 1.06 -0.75 4.56 5.14 2dm2A10 TYR 81 HB2 -0.19 -0.04 0.05 -0.04 3.06 2.84 2dm2A10 TYR 81 HB3 0.09 0.02 -0.07 -0.04 2.98 2.98 2dm2A10 TYR 81 HD2 -0.03 -0.05 -0.20 -0.04 7.15 6.83 2dm2A10 TYR 81 HE2 -0.17 0.05 -0.16 -0.04 6.85 6.54 2dm2A10 THR 82 H 0.15 0.73 0.41 -0.55 8.28 9.02 2dm2A10 THR 82 HA 0.02 0.25 1.08 -0.75 4.39 5.00 2dm2A10 THR 82 HB 0.16 -0.06 0.16 -0.04 4.32 4.54 2dm2A10 THR 82 HG23 0.05 -0.01 -0.00 -0.04 1.22 1.22 2dm2A10 ILE 83 H -0.09 0.25 0.09 -0.55 8.25 7.96 2dm2A10 ILE 83 HA -0.22 0.46 1.15 -0.75 4.18 4.82 2dm2A10 ILE 83 HB -1.23 -0.03 -0.12 -0.04 1.89 0.47 2dm2A10 ILE 83 HG12 -0.17 -0.03 -0.38 -0.04 1.49 0.86 2dm2A10 ILE 83 HG13 -0.57 0.04 -0.19 -0.04 1.21 0.44 2dm2A10 ILE 83 HG23 -0.37 -0.01 -0.03 -0.04 0.93 0.47 2dm2A10 ILE 83 HD13 -0.81 -0.01 -0.18 -0.04 0.88 -0.15 2dm2A10 MET 84 H 0.15 0.40 0.21 -0.55 8.47 8.69 2dm2A10 MET 84 HA 0.12 0.21 1.09 -0.75 4.52 5.18 2dm2A10 MET 84 HB2 0.14 -0.06 0.01 -0.04 2.15 2.20 2dm2A10 MET 84 HB3 0.34 -0.02 0.12 -0.04 2.03 2.42 2dm2A10 MET 84 HG2 0.12 0.09 -0.40 -0.04 2.63 2.41 2dm2A10 MET 84 HG3 0.08 0.05 -0.04 -0.04 2.56 2.60 2dm2A10 MET 84 HE3 0.19 -0.01 -0.12 -0.04 2.10 2.12 2dm2A10 ALA 85 H 0.01 0.35 0.24 -0.55 8.40 8.46 2dm2A10 ALA 85 HA -0.08 0.43 0.84 -0.75 4.34 4.77 2dm2A10 ALA 85 HB3 -0.18 -0.02 -0.08 -0.04 1.41 1.09 2dm2A10 ALA 86 H -0.05 0.45 0.20 -0.55 8.40 8.46 2dm2A10 ALA 86 HA 0.01 0.13 0.97 -0.75 4.34 4.71 2dm2A10 ALA 86 HB3 0.09 0.02 0.06 -0.04 1.41 1.55 2dm2A10 ASN 87 H -0.01 0.22 0.13 -0.55 8.53 8.32 2dm2A10 ASN 87 HA -0.03 0.24 0.79 -0.75 4.76 5.01 2dm2A10 ASN 87 HB2 -0.07 0.00 -0.13 -0.04 2.88 2.65 2dm2A10 ASN 87 HB3 -0.04 -0.05 0.16 -0.04 2.79 2.83 2dm2A10 ASN 87 HD21 -0.06 -0.02 0.11 -0.04 7.03 7.03 2dm2A10 ASN 87 HD22 -0.05 0.41 -0.19 -0.04 7.74 7.87 2dm2A10 PRO 88 HA -0.00 0.07 0.40 -0.51 4.44 4.40 2dm2A10 PRO 88 HB2 -0.00 0.04 0.11 -0.04 2.28 2.39 2dm2A10 PRO 88 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 2dm2A10 PRO 88 HG2 -0.01 0.10 -0.02 -0.04 2.03 2.07 2dm2A10 PRO 88 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 2dm2A10 PRO 88 HD2 -0.02 0.21 0.14 -0.04 3.68 3.97 2dm2A10 PRO 88 HD3 -0.01 0.14 0.12 -0.04 3.65 3.85 2dm2A10 GLN 89 H -0.01 -0.03 -0.86 -0.55 8.47 7.03 2dm2A10 GLN 89 HA -0.00 0.22 0.85 -0.75 4.36 4.67 2dm2A10 GLN 89 HB2 -0.00 0.12 -0.23 -0.04 2.15 2.00 2dm2A10 GLN 89 HB3 0.01 -0.17 -0.15 -0.04 2.02 1.67 2dm2A10 GLN 89 HG2 0.00 0.09 -0.12 -0.04 2.40 2.33 2dm2A10 GLN 89 HG3 -0.00 0.01 -0.27 -0.04 2.39 2.09 2dm2A10 GLN 89 HE21 0.00 0.11 -0.11 -0.04 6.97 6.93 2dm2A10 GLN 89 HE22 0.01 -0.09 -0.27 -0.04 7.69 7.30 2dm2A10 GLY 90 H -0.01 0.20 -0.10 -0.55 8.43 7.98 2dm2A10 GLY 90 HA2 -0.00 0.00 0.37 -0.51 4.01 3.87 2dm2A10 GLY 90 HA3 -0.00 0.12 0.59 -0.51 4.01 4.21 2dm2A10 ARG 91 H -0.01 0.18 0.20 -0.55 8.46 8.29 2dm2A10 ARG 91 HA -0.04 0.21 1.08 -0.75 4.34 4.84 2dm2A10 ARG 91 HB2 0.01 0.21 0.16 -0.04 1.90 2.24 2dm2A10 ARG 91 HB3 0.00 -0.11 0.10 -0.04 1.80 1.75 2dm2A10 ARG 91 HG2 0.00 -0.07 0.19 -0.04 1.67 1.76 2dm2A10 ARG 91 HG3 0.01 0.01 -0.05 -0.04 1.67 1.61 2dm2A10 ARG 91 HD2 0.02 0.02 0.00 -0.04 3.22 3.21 2dm2A10 ARG 91 HD3 0.01 -0.01 0.02 -0.04 3.22 3.19 2dm2A10 ILE 92 H -0.07 0.26 0.24 -0.55 8.25 8.13 2dm2A10 ILE 92 HA 0.02 0.20 0.97 -0.75 4.18 4.61 2dm2A10 ILE 92 HB 0.04 -0.02 0.14 -0.04 1.89 2.01 2dm2A10 ILE 92 HG12 -0.33 0.02 -0.05 -0.04 1.49 1.08 2dm2A10 ILE 92 HG13 -0.47 -0.01 -0.27 -0.04 1.21 0.42 2dm2A10 ILE 92 HG23 -0.05 0.07 -0.21 -0.04 0.93 0.70 2dm2A10 ILE 92 HD13 -1.11 -0.02 -0.28 -0.04 0.88 -0.58 2dm2A10 SER 93 H 0.17 0.24 0.25 -0.55 8.46 8.57 2dm2A10 SER 93 HA 0.22 0.24 0.81 -0.75 4.49 5.01 2dm2A10 SER 93 HB2 0.07 -0.00 0.07 -0.04 3.95 4.04 2dm2A10 SER 93 HB3 0.07 0.06 -0.18 -0.04 3.93 3.84 2dm2A10 CYS 94 H 0.03 0.27 0.23 -0.55 8.50 8.49 2dm2A10 CYS 94 HA -0.05 0.12 0.58 -0.75 4.58 4.48 2dm2A10 CYS 94 HB2 -0.33 -0.01 0.24 -0.04 2.97 2.83 2dm2A10 CYS 94 HB3 -0.65 0.04 -0.27 -0.04 2.97 2.05 2dm2A10 THR 95 H -0.10 0.23 0.27 -0.55 8.28 8.14 2dm2A10 THR 95 HA -0.01 0.33 1.02 -0.75 4.39 4.96 2dm2A10 THR 95 HB 0.01 -0.03 0.02 -0.04 4.32 4.28 2dm2A10 THR 95 HG23 0.04 0.02 0.01 -0.04 1.22 1.25 2dm2A10 GLY 96 H 0.05 0.37 0.39 -0.55 8.43 8.69 2dm2A10 GLY 96 HA2 0.04 0.27 0.99 -0.51 4.01 4.80 2dm2A10 GLY 96 HA3 -0.02 -0.00 0.36 -0.51 4.01 3.84 2dm2A10 ARG 97 H 0.31 0.30 0.20 -0.55 8.46 8.72 2dm2A10 ARG 97 HA 0.18 0.30 1.05 -0.75 4.34 5.11 2dm2A10 ARG 97 HB2 0.13 0.03 -0.06 -0.04 1.90 1.96 2dm2A10 ARG 97 HB3 0.15 -0.04 0.08 -0.04 1.80 1.95 2dm2A10 ARG 97 HG2 -0.10 -0.05 -0.06 -0.04 1.67 1.42 2dm2A10 ARG 97 HG3 0.06 0.07 -0.24 -0.04 1.67 1.52 2dm2A10 ARG 97 HD2 0.02 0.00 0.06 -0.04 3.22 3.26 2dm2A10 ARG 97 HD3 0.07 0.19 0.24 -0.04 3.22 3.67 2dm2A10 LEU 98 H 0.18 0.39 0.28 -0.55 8.37 8.67 2dm2A10 LEU 98 HA 0.26 0.25 1.02 -0.75 4.35 5.12 2dm2A10 LEU 98 HB2 0.26 -0.12 0.03 -0.04 1.64 1.77 2dm2A10 LEU 98 HB3 0.19 -0.00 -0.14 -0.04 1.64 1.65 2dm2A10 LEU 98 HG 0.48 -0.02 -0.29 -0.04 1.64 1.76 2dm2A10 LEU 98 HD13 0.26 0.01 -0.23 -0.04 0.93 0.93 2dm2A10 LEU 98 HD23 0.27 0.01 -0.04 -0.04 0.89 1.09 2dm2A10 MET 99 H 0.09 0.33 0.18 -0.55 8.47 8.52 2dm2A10 MET 99 HA 0.01 0.17 0.97 -0.75 4.52 4.92 2dm2A10 MET 99 HB2 -0.01 0.02 0.28 -0.04 2.15 2.40 2dm2A10 MET 99 HB3 -0.06 -0.00 0.05 -0.04 2.03 1.97 2dm2A10 MET 99 HG2 -0.02 0.04 -0.04 -0.04 2.63 2.56 2dm2A10 MET 99 HG3 0.00 -0.02 -0.39 -0.04 2.56 2.12 2dm2A10 MET 99 HE3 -0.06 -0.00 -0.14 -0.04 2.10 1.85 2dm2A10 VAL 100 H 0.00 0.23 0.04 -0.55 8.24 7.96 2dm2A10 VAL 100 HA -0.07 0.44 0.91 -0.75 4.13 4.65 2dm2A10 VAL 100 HB 0.03 0.01 0.00 -0.04 2.12 2.12 2dm2A10 VAL 100 HG13 0.04 -0.02 -0.40 -0.04 0.97 0.55 2dm2A10 VAL 100 HG23 0.06 0.02 -0.38 -0.04 0.95 0.62 2dm2A10 GLN 101 H -0.24 0.38 0.30 -0.55 8.47 8.36 2dm2A10 GLN 101 HA -0.05 0.16 0.91 -0.75 4.36 4.64 2dm2A10 GLN 101 HB2 -0.76 0.04 0.10 -0.04 2.15 1.50 2dm2A10 GLN 101 HB3 -0.00 0.07 -0.08 -0.04 2.02 1.97 2dm2A10 GLN 101 HG2 -0.16 0.00 -0.18 -0.04 2.40 2.02 2dm2A10 GLN 101 HG3 -0.24 0.02 -0.05 -0.04 2.39 2.07 2dm2A10 GLN 101 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 2dm2A10 GLN 101 HE22 0.02 0.00 -0.00 -0.04 7.69 7.66 2dm2A10 ALA 102 H 0.04 0.21 0.17 -0.55 8.40 8.27 2dm2A10 ALA 102 HA 0.07 -0.10 0.48 -0.75 4.34 4.05 2dm2A10 ALA 102 HB3 0.05 0.02 0.16 -0.04 1.41 1.59 2dm2A10 VAL 103 H 0.12 -0.01 0.43 -0.55 8.24 8.23 2dm2A10 VAL 103 HA 0.10 0.26 0.89 -0.75 4.13 4.62 2dm2A10 VAL 103 HB 0.25 -0.02 0.16 -0.04 2.12 2.48 2dm2A10 VAL 103 HG13 0.06 -0.03 0.11 -0.04 0.97 1.08 2dm2A10 VAL 103 HG23 -0.15 0.02 0.08 -0.04 0.95 0.85 2dm2A10 ASN 104 H 0.05 -0.12 0.18 -0.55 8.53 8.10 2dm2A10 ASN 104 HA 0.01 0.11 0.37 -0.75 4.76 4.50 2dm2A10 ASN 104 HB2 0.02 0.06 -0.02 -0.04 2.88 2.90 2dm2A10 ASN 104 HB3 0.02 0.02 0.11 -0.04 2.79 2.90 2dm2A10 ASN 104 HD21 0.02 0.08 -0.08 -0.04 7.03 7.01 2dm2A10 ASN 104 HD22 0.03 -0.01 0.02 -0.04 7.74 7.73 2dm2A10 SER 105 H 0.03 -0.11 -0.31 -0.55 8.46 7.53 2dm2A10 SER 105 HA 0.02 -0.02 0.34 -0.75 4.49 4.08 2dm2A10 SER 105 HB2 0.03 -0.09 0.04 -0.04 3.95 3.89 2dm2A10 SER 105 HB3 0.03 0.09 -0.04 -0.04 3.93 3.97 2dm2A10 GLY 106 H 0.01 0.13 0.24 -0.55 8.43 8.27 2dm2A10 GLY 106 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 2dm2A10 GLY 106 HA3 0.00 0.19 0.68 -0.51 4.01 4.37 2dm2A10 PRO 107 HA 0.00 0.10 0.42 -0.51 4.44 4.44 2dm2A10 PRO 107 HB2 -0.00 0.05 0.03 -0.04 2.28 2.32 2dm2A10 PRO 107 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 2dm2A10 PRO 107 HG2 -0.00 -0.01 0.01 -0.04 2.03 1.98 2dm2A10 PRO 107 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 2dm2A10 PRO 107 HD2 -0.00 0.16 0.25 -0.04 3.68 4.05 2dm2A10 PRO 107 HD3 0.00 0.12 0.19 -0.04 3.65 3.92 2dm2A10 SER 108 H -0.00 0.02 -0.80 -0.55 8.46 7.14 2dm2A10 SER 108 HA -0.00 0.06 0.22 -0.75 4.49 4.01 2dm2A10 SER 108 HB2 -0.00 0.12 -0.33 -0.04 3.95 3.71 2dm2A10 SER 108 HB3 -0.00 -0.04 0.23 -0.04 3.93 4.07 2dm2A10 SER 109 H -0.01 0.04 -0.08 -0.55 8.46 7.87 2dm2A10 SER 109 HA -0.01 0.21 0.77 -0.75 4.49 4.71 2dm2A10 SER 109 HB2 -0.01 0.00 -0.01 -0.04 3.95 3.90 2dm2A10 SER 109 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.83 2dm2A10 GLY 110 H -0.01 0.27 0.05 -0.55 8.43 8.20 2dm2A10 GLY 110 HA2 -0.01 0.05 0.13 -0.51 4.01 3.67 2dm2A10 GLY 110 HA3 -0.01 0.21 0.46 -0.51 4.01 4.16