============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 48 0.900 -0.952 -1.156 13.859 -99.200 -91.000 TYR 51 0.840 6.230 5.397 13.959 -99.200 -91.000 TRP 63 1.040 -4.512 9.528 3.576 -99.200 -91.000 TRP6 63 1.020 -6.692 9.832 2.725 -99.200 -91.000 HIS 81 0.900 3.877 -7.856 10.002 -99.200 -91.000 TYR 100 0.840 -8.949 -0.867 -5.198 -99.200 -91.000 HIS 105 0.900 -22.664 1.863 0.307 -99.200 -91.000 TYR 106 0.840 -12.785 6.246 2.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm8A4 GLY 1 HA2 -0.00 -0.04 0.13 -0.51 4.01 3.59 2dm8A4 GLY 1 HA3 -0.00 -0.10 0.21 -0.51 4.01 3.61 2dm8A4 SER 2 H -0.00 0.06 0.09 -0.55 8.46 8.06 2dm8A4 SER 2 HA -0.00 0.14 0.72 -0.75 4.49 4.59 2dm8A4 SER 2 HB2 -0.00 -0.05 0.13 -0.04 3.95 3.98 2dm8A4 SER 2 HB3 -0.00 0.04 -0.07 -0.04 3.93 3.86 2dm8A4 SER 3 H -0.00 0.25 0.18 -0.55 8.46 8.34 2dm8A4 SER 3 HA -0.00 0.10 0.83 -0.75 4.49 4.66 2dm8A4 SER 3 HB2 0.00 -0.05 0.02 -0.04 3.95 3.88 2dm8A4 SER 3 HB3 -0.00 0.07 -0.22 -0.04 3.93 3.74 2dm8A4 GLY 4 H 0.00 0.10 0.11 -0.55 8.43 8.09 2dm8A4 GLY 4 HA2 0.00 -0.03 0.35 -0.51 4.01 3.82 2dm8A4 GLY 4 HA3 0.00 0.29 0.92 -0.51 4.01 4.71 2dm8A4 SER 5 H 0.00 0.12 0.16 -0.55 8.46 8.19 2dm8A4 SER 5 HA 0.00 0.01 0.59 -0.75 4.49 4.34 2dm8A4 SER 5 HB2 0.00 -0.07 0.12 -0.04 3.95 3.97 2dm8A4 SER 5 HB3 0.00 0.07 0.10 -0.04 3.93 4.06 2dm8A4 SER 6 H -0.00 0.03 0.18 -0.55 8.46 8.13 2dm8A4 SER 6 HA -0.00 0.14 0.49 -0.75 4.49 4.36 2dm8A4 SER 6 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 2dm8A4 SER 6 HB3 -0.00 -0.04 0.05 -0.04 3.93 3.90 2dm8A4 GLY 7 H -0.00 0.13 0.11 -0.55 8.43 8.13 2dm8A4 GLY 7 HA2 -0.00 -0.05 0.35 -0.51 4.01 3.80 2dm8A4 GLY 7 HA3 -0.00 0.18 0.64 -0.51 4.01 4.32 2dm8A4 PRO 8 HA -0.01 0.28 0.59 -0.51 4.44 4.78 2dm8A4 PRO 8 HB2 -0.01 -0.13 -0.35 -0.04 2.28 1.76 2dm8A4 PRO 8 HB3 -0.01 -0.06 -0.05 -0.04 2.02 1.85 2dm8A4 PRO 8 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.01 2dm8A4 PRO 8 HG3 -0.00 0.02 -0.00 -0.04 2.03 2.00 2dm8A4 PRO 8 HD2 -0.00 0.12 0.21 -0.04 3.68 3.97 2dm8A4 PRO 8 HD3 -0.00 0.10 0.15 -0.04 3.65 3.85 2dm8A4 ALA 9 H -0.00 0.04 -0.09 -0.55 8.40 7.80 2dm8A4 ALA 9 HA 0.00 0.15 0.86 -0.75 4.34 4.60 2dm8A4 ALA 9 HB3 0.01 0.01 0.11 -0.04 1.41 1.50 2dm8A4 THR 10 H 0.01 0.13 0.17 -0.55 8.28 8.04 2dm8A4 THR 10 HA 0.02 0.01 0.33 -0.75 4.39 3.99 2dm8A4 THR 10 HB 0.01 -0.00 0.20 -0.04 4.32 4.48 2dm8A4 THR 10 HG23 0.01 -0.02 0.02 -0.04 1.22 1.19 2dm8A4 CYS 11 H 0.01 0.02 -0.73 -0.55 8.50 7.25 2dm8A4 CYS 11 HA 0.01 0.11 0.79 -0.75 4.58 4.73 2dm8A4 CYS 11 HB2 0.00 0.02 -0.05 -0.04 2.97 2.90 2dm8A4 CYS 11 HB3 -0.00 0.14 -0.15 -0.04 2.97 2.91 2dm8A4 PRO 12 HA 0.02 0.04 0.40 -0.51 4.44 4.39 2dm8A4 PRO 12 HB2 0.00 0.05 -0.06 -0.04 2.28 2.23 2dm8A4 PRO 12 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 2dm8A4 PRO 12 HG2 -0.00 0.03 -0.02 -0.04 2.03 2.00 2dm8A4 PRO 12 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 2dm8A4 PRO 12 HD2 0.00 0.16 0.22 -0.04 3.68 4.02 2dm8A4 PRO 12 HD3 0.02 0.12 0.14 -0.04 3.65 3.89 2dm8A4 ILE 13 H -0.07 0.12 0.11 -0.55 8.25 7.85 2dm8A4 ILE 13 HA -0.09 0.15 0.71 -0.75 4.18 4.19 2dm8A4 ILE 13 HB -0.31 -0.02 0.16 -0.04 1.89 1.68 2dm8A4 ILE 13 HG12 -0.14 0.03 -0.10 -0.04 1.49 1.25 2dm8A4 ILE 13 HG13 -0.17 -0.02 0.02 -0.04 1.21 1.00 2dm8A4 ILE 13 HG23 -0.21 0.01 -0.22 -0.04 0.93 0.47 2dm8A4 ILE 13 HD13 -0.40 -0.01 -0.00 -0.04 0.88 0.43 2dm8A4 VAL 14 H -0.06 0.21 0.11 -0.55 8.24 7.95 2dm8A4 VAL 14 HA -0.07 0.09 0.52 -0.75 4.13 3.92 2dm8A4 VAL 14 HB -0.03 -0.02 0.13 -0.04 2.12 2.15 2dm8A4 VAL 14 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.88 2dm8A4 VAL 14 HG23 -0.02 0.02 -0.01 -0.04 0.95 0.89 2dm8A4 PRO 15 HA -0.21 0.13 0.42 -0.51 4.44 4.27 2dm8A4 PRO 15 HB2 -0.16 -0.11 -0.03 -0.04 2.28 1.94 2dm8A4 PRO 15 HB3 -0.27 0.13 0.13 -0.04 2.02 1.97 2dm8A4 PRO 15 HG2 -0.09 -0.03 0.05 -0.04 2.03 1.92 2dm8A4 PRO 15 HG3 -0.14 0.02 0.10 -0.04 2.03 1.97 2dm8A4 PRO 15 HD2 -0.07 0.03 0.26 -0.04 3.68 3.85 2dm8A4 PRO 15 HD3 -0.13 0.34 0.34 -0.04 3.65 4.16 2dm8A4 GLY 16 H -0.20 0.23 -0.04 -0.55 8.43 7.88 2dm8A4 GLY 16 HA2 0.03 -0.14 0.38 -0.51 4.01 3.77 2dm8A4 GLY 16 HA3 0.00 0.16 0.49 -0.51 4.01 4.16 2dm8A4 GLN 17 H 0.02 0.51 -0.97 -0.55 8.47 7.48 2dm8A4 GLN 17 HA 0.12 0.09 0.90 -0.75 4.36 4.72 2dm8A4 GLN 17 HB2 0.03 -0.00 0.00 -0.04 2.15 2.14 2dm8A4 GLN 17 HB3 0.03 -0.03 -0.10 -0.04 2.02 1.88 2dm8A4 GLN 17 HG2 0.00 -0.05 -0.07 -0.04 2.40 2.24 2dm8A4 GLN 17 HG3 0.00 0.16 -0.09 -0.04 2.39 2.42 2dm8A4 GLN 17 HE21 0.00 -0.08 -0.06 -0.04 6.97 6.79 2dm8A4 GLN 17 HE22 -0.00 -0.01 -0.06 -0.04 7.69 7.58 2dm8A4 GLU 18 H 0.07 0.07 0.10 -0.55 8.60 8.29 2dm8A4 GLU 18 HA 0.19 0.08 0.51 -0.75 4.29 4.31 2dm8A4 GLU 18 HB2 -0.01 -0.04 0.11 -0.04 2.09 2.11 2dm8A4 GLU 18 HB3 0.01 0.03 -0.07 -0.04 1.99 1.92 2dm8A4 GLU 18 HG2 -0.03 0.02 -0.09 -0.04 2.34 2.20 2dm8A4 GLU 18 HG3 -0.14 -0.04 -0.03 -0.04 2.34 2.08 2dm8A4 MET 19 H 0.03 0.49 0.37 -0.55 8.47 8.82 2dm8A4 MET 19 HA -0.00 0.15 0.92 -0.75 4.52 4.83 2dm8A4 MET 19 HB2 -0.02 0.05 0.17 -0.04 2.15 2.31 2dm8A4 MET 19 HB3 -0.02 0.10 -0.01 -0.04 2.03 2.06 2dm8A4 MET 19 HG2 -0.07 -0.11 0.04 -0.04 2.63 2.44 2dm8A4 MET 19 HG3 -0.04 0.09 0.12 -0.04 2.56 2.69 2dm8A4 MET 19 HE3 -0.04 0.08 -0.02 -0.04 2.10 2.08 2dm8A4 ILE 20 H -0.01 0.20 0.22 -0.55 8.25 8.10 2dm8A4 ILE 20 HA -0.01 0.22 1.19 -0.75 4.18 4.82 2dm8A4 ILE 20 HB -0.01 -0.03 0.08 -0.04 1.89 1.90 2dm8A4 ILE 20 HG12 -0.01 -0.03 -0.11 -0.04 1.49 1.30 2dm8A4 ILE 20 HG13 -0.01 0.03 -0.21 -0.04 1.21 0.98 2dm8A4 ILE 20 HG23 -0.01 0.01 -0.14 -0.04 0.93 0.75 2dm8A4 ILE 20 HD13 -0.01 0.00 -0.15 -0.04 0.88 0.69 2dm8A4 ILE 21 H -0.01 0.64 0.39 -0.55 8.25 8.72 2dm8A4 ILE 21 HA -0.01 0.50 0.93 -0.75 4.18 4.84 2dm8A4 ILE 21 HB -0.01 -0.03 -0.10 -0.04 1.89 1.70 2dm8A4 ILE 21 HG12 -0.03 -0.00 -0.03 -0.04 1.49 1.39 2dm8A4 ILE 21 HG13 -0.01 -0.11 0.03 -0.04 1.21 1.08 2dm8A4 ILE 21 HG23 -0.04 0.07 -0.12 -0.04 0.93 0.80 2dm8A4 ILE 21 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 2dm8A4 GLU 22 H -0.00 0.28 -0.08 -0.55 8.60 8.26 2dm8A4 GLU 22 HA 0.00 0.36 0.92 -0.75 4.29 4.82 2dm8A4 GLU 22 HB2 0.00 -0.06 -0.01 -0.04 2.09 1.97 2dm8A4 GLU 22 HB3 0.00 -0.01 -0.17 -0.04 1.99 1.77 2dm8A4 GLU 22 HG2 -0.00 0.09 -0.17 -0.04 2.34 2.22 2dm8A4 GLU 22 HG3 -0.00 -0.01 -0.29 -0.04 2.34 2.00 2dm8A4 ILE 23 H 0.01 0.75 0.10 -0.55 8.25 8.56 2dm8A4 ILE 23 HA 0.01 0.15 0.96 -0.75 4.18 4.55 2dm8A4 ILE 23 HB 0.01 -0.01 0.05 -0.04 1.89 1.91 2dm8A4 ILE 23 HG12 0.02 0.06 -0.13 -0.04 1.49 1.40 2dm8A4 ILE 23 HG13 0.01 -0.04 -0.40 -0.04 1.21 0.74 2dm8A4 ILE 23 HG23 0.02 0.01 -0.30 -0.04 0.93 0.62 2dm8A4 ILE 23 HD13 0.03 -0.03 -0.09 -0.04 0.88 0.75 2dm8A4 SER 24 H 0.01 0.17 0.10 -0.55 8.46 8.20 2dm8A4 SER 24 HA 0.01 0.23 0.61 -0.75 4.49 4.58 2dm8A4 SER 24 HB2 0.01 -0.02 -0.03 -0.04 3.95 3.86 2dm8A4 SER 24 HB3 0.01 0.01 0.05 -0.04 3.93 3.96 2dm8A4 LYS 25 H 0.00 0.58 0.33 -0.55 8.42 8.78 2dm8A4 LYS 25 HA 0.01 -0.03 0.56 -0.75 4.32 4.10 2dm8A4 LYS 25 HB2 0.00 -0.07 0.29 -0.04 1.87 2.05 2dm8A4 LYS 25 HB3 -0.00 0.07 0.07 -0.04 1.79 1.88 2dm8A4 LYS 25 HG2 0.00 -0.15 0.10 -0.04 1.46 1.37 2dm8A4 LYS 25 HG3 0.00 0.27 0.24 -0.04 1.46 1.92 2dm8A4 LYS 25 HD2 -0.00 -0.03 0.02 -0.04 1.69 1.63 2dm8A4 LYS 25 HD3 -0.01 -0.12 0.12 -0.04 1.68 1.63 2dm8A4 LYS 25 HE2 -0.00 -0.11 0.07 -0.04 2.99 2.91 2dm8A4 LYS 25 HE3 -0.00 0.37 -0.01 -0.04 2.99 3.30 2dm8A4 GLY 26 H 0.01 0.15 0.15 -0.55 8.43 8.19 2dm8A4 GLY 26 HA2 0.01 0.11 0.54 -0.51 4.01 4.15 2dm8A4 GLY 26 HA3 0.01 0.05 0.34 -0.51 4.01 3.90 2dm8A4 ARG 27 H 0.00 0.42 0.08 -0.55 8.46 8.41 2dm8A4 ARG 27 HA -0.00 0.01 0.27 -0.75 4.34 3.87 2dm8A4 ARG 27 HB2 0.00 0.06 -0.27 -0.04 1.90 1.65 2dm8A4 ARG 27 HB3 -0.00 -0.00 0.22 -0.04 1.80 1.98 2dm8A4 ARG 27 HG2 0.00 -0.00 0.05 -0.04 1.67 1.68 2dm8A4 ARG 27 HG3 0.00 -0.00 0.06 -0.04 1.67 1.69 2dm8A4 ARG 27 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2dm8A4 ARG 27 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 2dm8A4 SER 28 H -0.00 0.09 -0.53 -0.55 8.46 7.47 2dm8A4 SER 28 HA -0.01 0.04 0.42 -0.75 4.49 4.19 2dm8A4 SER 28 HB2 -0.00 0.05 -0.26 -0.04 3.95 3.70 2dm8A4 SER 28 HB3 -0.01 0.03 -0.02 -0.04 3.93 3.90 2dm8A4 GLY 29 H -0.02 0.14 0.11 -0.55 8.43 8.11 2dm8A4 GLY 29 HA2 -0.02 0.08 0.53 -0.51 4.01 4.09 2dm8A4 GLY 29 HA3 -0.03 0.07 0.35 -0.51 4.01 3.89 2dm8A4 LEU 30 H -0.02 0.19 0.21 -0.55 8.37 8.22 2dm8A4 LEU 30 HA 0.00 -0.22 0.43 -0.75 4.35 3.81 2dm8A4 LEU 30 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 2dm8A4 LEU 30 HB3 0.01 -0.08 0.03 -0.04 1.64 1.56 2dm8A4 LEU 30 HG -0.00 0.08 0.16 -0.04 1.64 1.84 2dm8A4 LEU 30 HD13 0.00 0.03 0.03 -0.04 0.93 0.95 2dm8A4 LEU 30 HD23 0.01 -0.03 0.00 -0.04 0.89 0.84 2dm8A4 GLY 31 H 0.03 -0.21 0.14 -0.55 8.43 7.84 2dm8A4 GLY 31 HA2 -0.11 0.31 0.88 -0.51 4.01 4.58 2dm8A4 GLY 31 HA3 0.06 -0.00 0.30 -0.51 4.01 3.85 2dm8A4 LEU 32 H 0.01 0.41 -0.10 -0.55 8.37 8.15 2dm8A4 LEU 32 HA 0.23 0.11 0.82 -0.75 4.35 4.75 2dm8A4 LEU 32 HB2 0.10 0.10 0.01 -0.04 1.64 1.81 2dm8A4 LEU 32 HB3 0.11 0.03 -0.04 -0.04 1.64 1.70 2dm8A4 LEU 32 HG 0.05 -0.24 -0.27 -0.04 1.64 1.13 2dm8A4 LEU 32 HD13 0.03 0.03 -0.22 -0.04 0.93 0.73 2dm8A4 LEU 32 HD23 0.05 0.02 -0.13 -0.04 0.89 0.78 2dm8A4 SER 33 H 0.15 0.63 0.34 -0.55 8.46 9.05 2dm8A4 SER 33 HA 0.08 0.21 0.95 -0.75 4.49 4.98 2dm8A4 SER 33 HB2 0.17 0.04 -0.07 -0.04 3.95 4.04 2dm8A4 SER 33 HB3 0.14 -0.21 0.12 -0.04 3.93 3.94 2dm8A4 ILE 34 H 0.10 0.21 0.21 -0.55 8.25 8.21 2dm8A4 ILE 34 HA 0.13 0.33 1.08 -0.75 4.18 4.96 2dm8A4 ILE 34 HB 0.07 -0.01 0.05 -0.04 1.89 1.96 2dm8A4 ILE 34 HG12 -0.03 -0.01 -0.12 -0.04 1.49 1.29 2dm8A4 ILE 34 HG13 0.01 -0.02 -0.30 -0.04 1.21 0.86 2dm8A4 ILE 34 HG23 0.04 0.05 -0.34 -0.04 0.93 0.63 2dm8A4 ILE 34 HD13 -0.08 0.04 -0.29 -0.04 0.88 0.51 2dm8A4 VAL 35 H 0.13 0.30 0.32 -0.55 8.24 8.45 2dm8A4 VAL 35 HA 0.30 0.08 0.63 -0.75 4.13 4.39 2dm8A4 VAL 35 HB 0.08 -0.03 0.06 -0.04 2.12 2.18 2dm8A4 VAL 35 HG13 0.27 -0.00 -0.05 -0.04 0.97 1.15 2dm8A4 VAL 35 HG23 0.08 0.01 -0.09 -0.04 0.95 0.91 2dm8A4 GLY 36 H 0.05 0.08 0.16 -0.55 8.43 8.18 2dm8A4 GLY 36 HA2 0.04 -0.03 0.31 -0.51 4.01 3.82 2dm8A4 GLY 36 HA3 0.07 0.31 0.72 -0.51 4.01 4.60 2dm8A4 GLY 37 H 0.05 0.59 0.14 -0.55 8.43 8.66 2dm8A4 GLY 37 HA2 0.05 0.34 0.20 -0.51 4.01 4.10 2dm8A4 GLY 37 HA3 0.08 -0.31 0.96 -0.51 4.01 4.23 2dm8A4 LYS 38 H 0.05 -0.24 0.25 -0.55 8.42 7.92 2dm8A4 LYS 38 HA 0.02 0.36 0.95 -0.75 4.32 4.90 2dm8A4 LYS 38 HB2 0.03 -0.22 0.16 -0.04 1.87 1.79 2dm8A4 LYS 38 HB3 0.02 0.02 0.00 -0.04 1.79 1.79 2dm8A4 LYS 38 HG2 0.02 0.10 0.02 -0.04 1.46 1.55 2dm8A4 LYS 38 HG3 0.02 0.19 -0.20 -0.04 1.46 1.43 2dm8A4 LYS 38 HD2 0.01 -0.04 -0.00 -0.04 1.69 1.62 2dm8A4 LYS 38 HD3 0.01 0.04 -0.04 -0.04 1.68 1.66 2dm8A4 LYS 38 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 2dm8A4 LYS 38 HE3 0.02 -0.09 0.00 -0.04 2.99 2.87 2dm8A4 ASP 39 H 0.03 -0.10 0.14 -0.55 8.40 7.92 2dm8A4 ASP 39 HA 0.01 0.23 0.57 -0.75 4.63 4.68 2dm8A4 ASP 39 HB2 0.02 -0.05 0.13 -0.04 2.71 2.78 2dm8A4 ASP 39 HB3 0.02 -0.04 0.12 -0.04 2.70 2.75 2dm8A4 THR 40 H 0.02 0.16 -1.10 -0.55 8.28 6.81 2dm8A4 THR 40 HA -0.01 0.26 0.86 -0.75 4.39 4.75 2dm8A4 THR 40 HB 0.01 -0.01 0.01 -0.04 4.32 4.28 2dm8A4 THR 40 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.09 2dm8A4 PRO 41 HA 0.00 0.12 0.36 -0.51 4.44 4.41 2dm8A4 PRO 41 HB2 0.00 0.04 0.08 -0.04 2.28 2.36 2dm8A4 PRO 41 HB3 -0.00 0.03 0.10 -0.04 2.02 2.11 2dm8A4 PRO 41 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.01 2dm8A4 PRO 41 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 2dm8A4 PRO 41 HD2 -0.01 0.04 0.19 -0.04 3.68 3.86 2dm8A4 PRO 41 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 2dm8A4 LEU 42 H 0.01 -0.02 -0.86 -0.55 8.37 6.95 2dm8A4 LEU 42 HA 0.01 0.19 0.90 -0.75 4.35 4.69 2dm8A4 LEU 42 HB2 0.02 0.05 0.03 -0.04 1.64 1.70 2dm8A4 LEU 42 HB3 0.01 0.07 -0.11 -0.04 1.64 1.58 2dm8A4 LEU 42 HG 0.03 -0.18 0.12 -0.04 1.64 1.57 2dm8A4 LEU 42 HD13 0.03 0.09 -0.13 -0.04 0.93 0.88 2dm8A4 LEU 42 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.76 2dm8A4 ASN 43 H 0.02 0.19 0.09 -0.55 8.53 8.27 2dm8A4 ASN 43 HA 0.02 0.39 0.74 -0.75 4.76 5.16 2dm8A4 ASN 43 HB2 0.01 -0.07 0.15 -0.04 2.88 2.94 2dm8A4 ASN 43 HB3 0.01 0.08 0.30 -0.04 2.79 3.14 2dm8A4 ASN 43 HD21 0.01 -0.06 0.00 -0.04 7.03 6.94 2dm8A4 ASN 43 HD22 0.01 0.01 0.00 -0.04 7.74 7.72 2dm8A4 ALA 44 H 0.03 0.04 -0.73 -0.55 8.40 7.20 2dm8A4 ALA 44 HA 0.03 0.19 0.89 -0.75 4.34 4.69 2dm8A4 ALA 44 HB3 0.04 0.01 -0.06 -0.04 1.41 1.36 2dm8A4 ILE 45 H 0.03 0.20 0.06 -0.55 8.25 8.00 2dm8A4 ILE 45 HA 0.06 0.30 0.57 -0.75 4.18 4.35 2dm8A4 ILE 45 HB 0.03 0.02 0.05 -0.04 1.89 1.95 2dm8A4 ILE 45 HG12 0.03 0.03 -0.12 -0.04 1.49 1.39 2dm8A4 ILE 45 HG13 0.02 -0.07 -0.19 -0.04 1.21 0.93 2dm8A4 ILE 45 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.80 2dm8A4 ILE 45 HD13 0.05 0.00 -0.34 -0.04 0.88 0.55 2dm8A4 VAL 46 H 0.07 0.29 0.34 -0.55 8.24 8.39 2dm8A4 VAL 46 HA 0.05 0.33 0.98 -0.75 4.13 4.74 2dm8A4 VAL 46 HB 0.04 -0.08 -0.08 -0.04 2.12 1.95 2dm8A4 VAL 46 HG13 0.04 0.06 -0.16 -0.04 0.97 0.87 2dm8A4 VAL 46 HG23 0.03 0.04 -0.32 -0.04 0.95 0.67 2dm8A4 ILE 47 H 0.06 0.32 0.10 -0.55 8.25 8.18 2dm8A4 ILE 47 HA 0.10 0.24 0.71 -0.75 4.18 4.48 2dm8A4 ILE 47 HB 0.09 -0.01 0.24 -0.04 1.89 2.17 2dm8A4 ILE 47 HG12 0.07 0.01 -0.08 -0.04 1.49 1.44 2dm8A4 ILE 47 HG13 0.05 -0.08 -0.08 -0.04 1.21 1.06 2dm8A4 ILE 47 HG23 0.12 -0.02 -0.30 -0.04 0.93 0.69 2dm8A4 ILE 47 HD13 0.05 0.04 -0.09 -0.04 0.88 0.84 2dm8A4 HIS 48 H 0.19 0.28 0.03 -0.55 8.41 8.37 2dm8A4 HIS 48 HA 0.05 0.08 0.29 -0.75 4.63 4.30 2dm8A4 HIS 48 HB2 0.07 0.03 -0.17 -0.04 3.26 3.15 2dm8A4 HIS 48 HB3 0.08 -0.14 -0.06 -0.04 3.20 3.04 2dm8A4 HIS 48 HD2 0.02 0.00 -0.38 -0.04 6.97 6.57 2dm8A4 HIS 48 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.68 2dm8A4 GLU 49 H 0.20 0.12 0.01 -0.55 8.60 8.39 2dm8A4 GLU 49 HA 0.10 0.21 0.64 -0.75 4.29 4.49 2dm8A4 GLU 49 HB2 0.13 0.04 -0.29 -0.04 2.09 1.92 2dm8A4 GLU 49 HB3 -0.01 -0.07 -0.14 -0.04 1.99 1.73 2dm8A4 GLU 49 HG2 -0.20 -0.02 -0.10 -0.04 2.34 1.97 2dm8A4 GLU 49 HG3 -0.10 -0.08 -0.06 -0.04 2.34 2.06 2dm8A4 VAL 50 H 0.03 0.22 -0.01 -0.55 8.24 7.93 2dm8A4 VAL 50 HA 0.15 0.12 1.04 -0.75 4.13 4.68 2dm8A4 VAL 50 HB 0.08 -0.02 0.11 -0.04 2.12 2.25 2dm8A4 VAL 50 HG13 0.11 0.05 -0.14 -0.04 0.97 0.95 2dm8A4 VAL 50 HG23 0.13 -0.06 -0.45 -0.04 0.95 0.54 2dm8A4 TYR 51 H 0.38 0.19 -0.08 -0.55 8.29 8.22 2dm8A4 TYR 51 HA 0.02 -0.02 0.34 -0.75 4.56 4.15 2dm8A4 TYR 51 HB2 0.02 -0.04 -0.01 -0.04 3.06 2.99 2dm8A4 TYR 51 HB3 0.01 -0.07 -0.10 -0.04 2.98 2.78 2dm8A4 TYR 51 HD2 0.01 -0.02 -0.22 -0.04 7.15 6.89 2dm8A4 TYR 51 HE2 -0.00 0.01 -0.12 -0.04 6.85 6.69 2dm8A4 GLU 52 H 0.06 0.10 0.20 -0.55 8.60 8.42 2dm8A4 GLU 52 HA 0.06 0.16 0.60 -0.75 4.29 4.36 2dm8A4 GLU 52 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 2dm8A4 GLU 52 HB3 0.02 0.06 0.09 -0.04 1.99 2.12 2dm8A4 GLU 52 HG2 0.01 0.12 0.06 -0.04 2.34 2.48 2dm8A4 GLU 52 HG3 -0.01 -0.06 0.12 -0.04 2.34 2.36 2dm8A4 GLU 53 H 0.12 0.02 -0.05 -0.55 8.60 8.14 2dm8A4 GLU 53 HA 0.05 0.19 0.53 -0.75 4.29 4.30 2dm8A4 GLU 53 HB2 0.04 0.05 0.19 -0.04 2.09 2.33 2dm8A4 GLU 53 HB3 0.06 0.00 0.09 -0.04 1.99 2.10 2dm8A4 GLU 53 HG2 0.16 -0.10 0.06 -0.04 2.34 2.41 2dm8A4 GLU 53 HG3 0.10 0.03 -0.06 -0.04 2.34 2.36 2dm8A4 GLY 54 H 0.07 0.48 -0.87 -0.55 8.43 7.56 2dm8A4 GLY 54 HA2 0.02 0.29 0.64 -0.51 4.01 4.45 2dm8A4 GLY 54 HA3 0.05 -0.09 0.23 -0.51 4.01 3.68 2dm8A4 ALA 55 H 0.02 0.19 0.08 -0.55 8.40 8.14 2dm8A4 ALA 55 HA 0.03 0.18 0.49 -0.75 4.34 4.29 2dm8A4 ALA 55 HB3 0.02 0.09 0.04 -0.04 1.41 1.52 2dm8A4 ALA 56 H 0.04 -0.15 -0.03 -0.55 8.40 7.72 2dm8A4 ALA 56 HA 0.05 0.06 0.29 -0.75 4.34 3.99 2dm8A4 ALA 56 HB3 0.07 0.06 -0.08 -0.04 1.41 1.42 2dm8A4 ALA 57 H 0.07 0.11 -0.35 -0.55 8.40 7.68 2dm8A4 ALA 57 HA 0.08 0.06 0.39 -0.75 4.34 4.11 2dm8A4 ALA 57 HB3 0.06 0.05 0.09 -0.04 1.41 1.56 2dm8A4 ARG 58 H 0.05 0.29 -0.13 -0.55 8.46 8.11 2dm8A4 ARG 58 HA 0.03 0.00 0.34 -0.75 4.34 3.96 2dm8A4 ARG 58 HB2 0.03 0.14 0.20 -0.04 1.90 2.22 2dm8A4 ARG 58 HB3 0.03 -0.05 0.08 -0.04 1.80 1.81 2dm8A4 ARG 58 HG2 0.03 0.17 0.18 -0.04 1.67 2.01 2dm8A4 ARG 58 HG3 0.02 -0.11 0.03 -0.04 1.67 1.58 2dm8A4 ARG 58 HD2 0.02 -0.03 0.04 -0.04 3.22 3.21 2dm8A4 ARG 58 HD3 0.02 0.00 0.06 -0.04 3.22 3.26 2dm8A4 ASP 59 H 0.05 0.28 -0.65 -0.55 8.40 7.53 2dm8A4 ASP 59 HA 0.05 0.08 0.64 -0.75 4.63 4.65 2dm8A4 ASP 59 HB2 0.04 0.03 0.08 -0.04 2.71 2.82 2dm8A4 ASP 59 HB3 0.06 -0.07 0.12 -0.04 2.70 2.77 2dm8A4 GLY 60 H 0.10 0.42 0.14 -0.55 8.43 8.54 2dm8A4 GLY 60 HA2 0.15 0.03 0.37 -0.51 4.01 4.06 2dm8A4 GLY 60 HA3 0.13 0.13 0.50 -0.51 4.01 4.26 2dm8A4 ARG 61 H 0.12 0.08 -0.87 -0.55 8.46 7.24 2dm8A4 ARG 61 HA 0.18 0.08 0.30 -0.75 4.34 4.14 2dm8A4 ARG 61 HB2 0.02 -0.08 -0.05 -0.04 1.90 1.75 2dm8A4 ARG 61 HB3 -0.03 0.02 -0.00 -0.04 1.80 1.75 2dm8A4 ARG 61 HG2 0.07 0.12 -0.06 -0.04 1.67 1.76 2dm8A4 ARG 61 HG3 0.03 -0.03 0.01 -0.04 1.67 1.63 2dm8A4 ARG 61 HD2 0.04 -0.02 -0.13 -0.04 3.22 3.07 2dm8A4 ARG 61 HD3 0.01 0.07 0.02 -0.04 3.22 3.27 2dm8A4 LEU 62 H 0.13 0.05 -0.45 -0.55 8.37 7.56 2dm8A4 LEU 62 HA -0.11 0.09 0.77 -0.75 4.35 4.34 2dm8A4 LEU 62 HB2 0.08 -0.01 0.02 -0.04 1.64 1.69 2dm8A4 LEU 62 HB3 0.07 0.04 -0.11 -0.04 1.64 1.60 2dm8A4 LEU 62 HG 0.00 -0.02 -0.19 -0.04 1.64 1.39 2dm8A4 LEU 62 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.79 2dm8A4 LEU 62 HD23 -0.05 0.02 -0.13 -0.04 0.89 0.68 2dm8A4 TRP 63 H -0.07 0.10 0.09 -0.55 7.97 7.54 2dm8A4 TRP 63 HA 0.03 0.27 0.78 -0.75 4.62 4.94 2dm8A4 TRP 63 HB2 0.04 -0.10 -0.02 -0.04 3.23 3.12 2dm8A4 TRP 63 HB3 0.03 -0.03 0.11 -0.04 3.23 3.30 2dm8A4 TRP 63 HD1 0.02 0.04 -0.99 -0.04 7.22 6.25 2dm8A4 TRP 63 HE1 0.01 0.15 -0.04 -0.04 10.20 10.28 2dm8A4 TRP 63 HE3 0.10 -0.04 -0.06 -0.04 7.59 7.55 2dm8A4 TRP 63 HZ2 0.00 -0.01 -0.02 -0.04 7.44 7.38 2dm8A4 TRP 63 HZ3 0.14 0.00 -0.03 -0.04 7.13 7.21 2dm8A4 TRP 63 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.14 2dm8A4 ALA 64 H 0.25 0.20 0.07 -0.55 8.40 8.38 2dm8A4 ALA 64 HA 0.12 0.26 0.56 -0.75 4.34 4.53 2dm8A4 ALA 64 HB3 0.08 0.04 0.11 -0.04 1.41 1.59 2dm8A4 GLY 65 H 0.21 -0.02 -0.76 -0.55 8.43 7.32 2dm8A4 GLY 65 HA2 0.08 0.22 0.65 -0.51 4.01 4.45 2dm8A4 GLY 65 HA3 0.15 0.02 0.26 -0.51 4.01 3.93 2dm8A4 ASP 66 H 0.07 0.16 0.00 -0.55 8.40 8.08 2dm8A4 ASP 66 HA -0.04 0.23 0.77 -0.75 4.63 4.84 2dm8A4 ASP 66 HB2 -0.02 0.05 0.09 -0.04 2.71 2.79 2dm8A4 ASP 66 HB3 -0.06 -0.02 -0.06 -0.04 2.70 2.51 2dm8A4 GLN 67 H -0.02 0.16 0.12 -0.55 8.47 8.19 2dm8A4 GLN 67 HA 0.04 0.41 1.10 -0.75 4.36 5.15 2dm8A4 GLN 67 HB2 0.06 0.08 0.22 -0.04 2.15 2.47 2dm8A4 GLN 67 HB3 0.08 -0.01 0.04 -0.04 2.02 2.08 2dm8A4 GLN 67 HG2 0.05 0.06 -0.13 -0.04 2.40 2.34 2dm8A4 GLN 67 HG3 0.04 0.01 -0.31 -0.04 2.39 2.09 2dm8A4 GLN 67 HE21 0.07 0.00 -0.05 -0.04 6.97 6.96 2dm8A4 GLN 67 HE22 0.09 -0.04 -0.03 -0.04 7.69 7.67 2dm8A4 ILE 68 H 0.03 0.34 0.05 -0.55 8.25 8.11 2dm8A4 ILE 68 HA 0.02 0.16 0.65 -0.75 4.18 4.25 2dm8A4 ILE 68 HB 0.02 -0.01 -0.06 -0.04 1.89 1.80 2dm8A4 ILE 68 HG12 0.01 0.02 -0.15 -0.04 1.49 1.33 2dm8A4 ILE 68 HG13 0.01 -0.03 -0.19 -0.04 1.21 0.95 2dm8A4 ILE 68 HG23 0.01 -0.07 -0.07 -0.04 0.93 0.75 2dm8A4 ILE 68 HD13 0.03 0.01 -0.27 -0.04 0.88 0.61 2dm8A4 LEU 69 H 0.01 0.47 0.43 -0.55 8.37 8.73 2dm8A4 LEU 69 HA 0.01 0.18 0.99 -0.75 4.35 4.77 2dm8A4 LEU 69 HB2 -0.01 0.02 0.11 -0.04 1.64 1.73 2dm8A4 LEU 69 HB3 -0.02 -0.07 0.11 -0.04 1.64 1.62 2dm8A4 LEU 69 HG 0.03 0.11 -0.22 -0.04 1.64 1.52 2dm8A4 LEU 69 HD13 -0.03 -0.00 -0.09 -0.04 0.93 0.77 2dm8A4 LEU 69 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.82 2dm8A4 GLU 70 H 0.00 0.17 0.33 -0.55 8.60 8.56 2dm8A4 GLU 70 HA -0.00 0.20 0.64 -0.75 4.29 4.38 2dm8A4 GLU 70 HB2 -0.01 0.06 -0.27 -0.04 2.09 1.83 2dm8A4 GLU 70 HB3 -0.01 -0.01 -0.08 -0.04 1.99 1.86 2dm8A4 GLU 70 HG2 -0.01 -0.17 -0.15 -0.04 2.34 1.97 2dm8A4 GLU 70 HG3 -0.01 0.07 -0.65 -0.04 2.34 1.71 2dm8A4 VAL 71 H -0.00 0.31 0.10 -0.55 8.24 8.10 2dm8A4 VAL 71 HA -0.00 0.14 0.91 -0.75 4.13 4.42 2dm8A4 VAL 71 HB -0.00 -0.01 -0.21 -0.04 2.12 1.86 2dm8A4 VAL 71 HG13 -0.01 0.07 -0.04 -0.04 0.97 0.95 2dm8A4 VAL 71 HG23 -0.00 0.05 -0.13 -0.04 0.95 0.83 2dm8A4 ASN 72 H -0.00 0.78 0.34 -0.55 8.53 9.10 2dm8A4 ASN 72 HA -0.00 0.03 0.42 -0.75 4.76 4.45 2dm8A4 ASN 72 HB2 -0.00 -0.02 -0.08 -0.04 2.88 2.74 2dm8A4 ASN 72 HB3 -0.01 0.13 0.06 -0.04 2.79 2.94 2dm8A4 ASN 72 HD21 -0.00 -0.03 0.10 -0.04 7.03 7.05 2dm8A4 ASN 72 HD22 -0.00 0.04 0.10 -0.04 7.74 7.83 2dm8A4 GLY 73 H -0.00 -0.05 -0.57 -0.55 8.43 7.26 2dm8A4 GLY 73 HA2 -0.01 -0.06 0.19 -0.51 4.01 3.63 2dm8A4 GLY 73 HA3 -0.01 0.14 0.53 -0.51 4.01 4.17 2dm8A4 VAL 74 H -0.01 -0.07 -0.15 -0.55 8.24 7.47 2dm8A4 VAL 74 HA -0.01 0.15 0.89 -0.75 4.13 4.41 2dm8A4 VAL 74 HB -0.01 0.08 0.15 -0.04 2.12 2.30 2dm8A4 VAL 74 HG13 -0.01 0.01 -0.12 -0.04 0.97 0.81 2dm8A4 VAL 74 HG23 -0.01 0.03 -0.31 -0.04 0.95 0.62 2dm8A4 ASP 75 H -0.01 0.19 0.05 -0.55 8.40 8.09 2dm8A4 ASP 75 HA -0.01 0.05 0.52 -0.75 4.63 4.44 2dm8A4 ASP 75 HB2 -0.01 0.04 0.15 -0.04 2.71 2.85 2dm8A4 ASP 75 HB3 -0.00 0.00 0.10 -0.04 2.70 2.76 2dm8A4 LEU 76 H -0.00 0.47 0.41 -0.55 8.37 8.71 2dm8A4 LEU 76 HA 0.00 0.13 0.91 -0.75 4.35 4.64 2dm8A4 LEU 76 HB2 0.01 0.05 -0.21 -0.04 1.64 1.45 2dm8A4 LEU 76 HB3 0.01 -0.00 -0.08 -0.04 1.64 1.52 2dm8A4 LEU 76 HG -0.00 0.11 -0.11 -0.04 1.64 1.59 2dm8A4 LEU 76 HD13 0.00 -0.02 -0.31 -0.04 0.93 0.56 2dm8A4 LEU 76 HD23 -0.01 0.00 -0.14 -0.04 0.89 0.71 2dm8A4 ARG 77 H 0.00 0.15 0.26 -0.55 8.46 8.31 2dm8A4 ARG 77 HA 0.01 0.12 0.42 -0.75 4.34 4.14 2dm8A4 ARG 77 HB2 -0.01 -0.09 0.10 -0.04 1.90 1.86 2dm8A4 ARG 77 HB3 -0.00 0.07 0.15 -0.04 1.80 1.97 2dm8A4 ARG 77 HG2 -0.00 0.07 0.20 -0.04 1.67 1.90 2dm8A4 ARG 77 HG3 -0.01 0.08 0.31 -0.04 1.67 2.01 2dm8A4 ARG 77 HD2 -0.03 -0.04 0.07 -0.04 3.22 3.19 2dm8A4 ARG 77 HD3 -0.02 -0.03 0.06 -0.04 3.22 3.20 2dm8A4 ASN 78 H 0.00 -0.22 -0.98 -0.55 8.53 6.78 2dm8A4 ASN 78 HA 0.01 0.24 0.89 -0.75 4.76 5.14 2dm8A4 ASN 78 HB2 0.00 -0.05 -0.09 -0.04 2.88 2.70 2dm8A4 ASN 78 HB3 0.00 -0.04 -0.07 -0.04 2.79 2.64 2dm8A4 ASN 78 HD21 0.00 -0.01 -0.02 -0.04 7.03 6.96 2dm8A4 ASN 78 HD22 0.00 -0.02 -0.04 -0.04 7.74 7.64 2dm8A4 SER 79 H 0.01 -0.10 -0.10 -0.55 8.46 7.72 2dm8A4 SER 79 HA 0.01 -0.05 0.32 -0.75 4.49 4.01 2dm8A4 SER 79 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 2dm8A4 SER 79 HB3 0.00 -0.12 0.05 -0.04 3.93 3.82 2dm8A4 SER 80 H 0.02 0.02 0.17 -0.55 8.46 8.12 2dm8A4 SER 80 HA 0.04 0.09 0.85 -0.75 4.49 4.72 2dm8A4 SER 80 HB2 0.05 -0.14 0.24 -0.04 3.95 4.06 2dm8A4 SER 80 HB3 0.03 0.16 0.14 -0.04 3.93 4.22 2dm8A4 HIS 81 H 0.14 0.00 0.27 -0.55 8.41 8.27 2dm8A4 HIS 81 HA 0.02 0.19 0.27 -0.75 4.63 4.36 2dm8A4 HIS 81 HB2 0.02 0.23 0.22 -0.04 3.26 3.69 2dm8A4 HIS 81 HB3 0.02 -0.22 0.21 -0.04 3.20 3.17 2dm8A4 HIS 81 HD2 0.01 -0.05 -0.03 -0.04 6.97 6.87 2dm8A4 HIS 81 HE1 0.05 0.33 -0.01 -0.04 7.75 8.08 2dm8A4 GLU 82 H 0.14 0.11 -0.01 -0.55 8.60 8.29 2dm8A4 GLU 82 HA -0.08 0.09 0.34 -0.75 4.29 3.88 2dm8A4 GLU 82 HB2 0.03 -0.09 0.09 -0.04 2.09 2.09 2dm8A4 GLU 82 HB3 0.00 0.07 -0.01 -0.04 1.99 2.01 2dm8A4 GLU 82 HG2 0.04 0.06 0.04 -0.04 2.34 2.44 2dm8A4 GLU 82 HG3 0.06 0.05 0.06 -0.04 2.34 2.47 2dm8A4 GLU 83 H -0.00 0.00 -0.29 -0.55 8.60 7.77 2dm8A4 GLU 83 HA -0.02 0.02 0.35 -0.75 4.29 3.89 2dm8A4 GLU 83 HB2 0.00 -0.00 0.16 -0.04 2.09 2.21 2dm8A4 GLU 83 HB3 -0.01 0.09 -0.01 -0.04 1.99 2.02 2dm8A4 GLU 83 HG2 0.00 -0.05 0.06 -0.04 2.34 2.32 2dm8A4 GLU 83 HG3 0.00 -0.04 0.08 -0.04 2.34 2.35 2dm8A4 ALA 84 H -0.03 0.75 -0.15 -0.55 8.40 8.42 2dm8A4 ALA 84 HA -0.03 -0.01 0.28 -0.75 4.34 3.83 2dm8A4 ALA 84 HB3 -0.04 0.01 -0.09 -0.04 1.41 1.25 2dm8A4 ILE 85 H -0.13 0.51 -0.39 -0.55 8.25 7.69 2dm8A4 ILE 85 HA -0.09 0.04 0.46 -0.75 4.18 3.83 2dm8A4 ILE 85 HB -0.11 0.10 0.20 -0.04 1.89 2.04 2dm8A4 ILE 85 HG12 -0.45 0.25 -0.15 -0.04 1.49 1.10 2dm8A4 ILE 85 HG13 -0.37 -0.09 -0.09 -0.04 1.21 0.61 2dm8A4 ILE 85 HG23 -0.07 -0.02 -0.05 -0.04 0.93 0.75 2dm8A4 ILE 85 HD13 -0.23 -0.01 -0.07 -0.04 0.88 0.53 2dm8A4 THR 86 H -0.05 0.58 0.10 -0.55 8.28 8.36 2dm8A4 THR 86 HA -0.03 0.03 0.43 -0.75 4.39 4.07 2dm8A4 THR 86 HB -0.02 0.09 0.11 -0.04 4.32 4.45 2dm8A4 THR 86 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 2dm8A4 ALA 87 H -0.03 0.59 -0.30 -0.55 8.40 8.11 2dm8A4 ALA 87 HA -0.01 0.03 0.34 -0.75 4.34 3.94 2dm8A4 ALA 87 HB3 -0.01 0.03 -0.00 -0.04 1.41 1.39 2dm8A4 LEU 88 H -0.03 0.37 -0.75 -0.55 8.37 7.42 2dm8A4 LEU 88 HA -0.01 0.09 0.65 -0.75 4.35 4.32 2dm8A4 LEU 88 HB2 -0.03 0.26 0.15 -0.04 1.64 1.99 2dm8A4 LEU 88 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.52 2dm8A4 LEU 88 HG -0.01 0.02 -0.13 -0.04 1.64 1.47 2dm8A4 LEU 88 HD13 -0.01 0.02 -0.10 -0.04 0.93 0.79 2dm8A4 LEU 88 HD23 0.00 -0.03 -0.05 -0.04 0.89 0.76 2dm8A4 ARG 89 H -0.02 0.30 -0.16 -0.55 8.46 8.03 2dm8A4 ARG 89 HA -0.02 0.11 0.72 -0.75 4.34 4.40 2dm8A4 ARG 89 HB2 -0.02 0.08 0.18 -0.04 1.90 2.10 2dm8A4 ARG 89 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.78 2dm8A4 ARG 89 HG2 -0.03 -0.00 -0.00 -0.04 1.67 1.60 2dm8A4 ARG 89 HG3 -0.03 0.09 -0.01 -0.04 1.67 1.68 2dm8A4 ARG 89 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 2dm8A4 ARG 89 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.15 2dm8A4 GLN 90 H -0.01 0.32 -0.11 -0.55 8.47 8.12 2dm8A4 GLN 90 HA -0.01 0.12 0.58 -0.75 4.36 4.29 2dm8A4 GLN 90 HB2 -0.01 0.05 0.04 -0.04 2.15 2.19 2dm8A4 GLN 90 HB3 -0.01 -0.03 0.13 -0.04 2.02 2.08 2dm8A4 GLN 90 HG2 -0.01 0.00 -0.03 -0.04 2.40 2.32 2dm8A4 GLN 90 HG3 -0.01 0.05 -0.01 -0.04 2.39 2.37 2dm8A4 GLN 90 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.87 2dm8A4 GLN 90 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.59 2dm8A4 THR 91 H -0.01 0.06 -0.94 -0.55 8.28 6.85 2dm8A4 THR 91 HA -0.01 0.09 0.55 -0.75 4.39 4.27 2dm8A4 THR 91 HB -0.00 -0.11 0.01 -0.04 4.32 4.18 2dm8A4 THR 91 HG23 -0.01 -0.06 -0.02 -0.04 1.22 1.09 2dm8A4 PRO 92 HA -0.00 0.12 0.33 -0.51 4.44 4.38 2dm8A4 PRO 92 HB2 -0.00 -0.20 0.13 -0.04 2.28 2.16 2dm8A4 PRO 92 HB3 -0.00 0.08 0.11 -0.04 2.02 2.17 2dm8A4 PRO 92 HG2 -0.00 0.03 -0.20 -0.04 2.03 1.82 2dm8A4 PRO 92 HG3 -0.00 0.07 0.05 -0.04 2.03 2.10 2dm8A4 PRO 92 HD2 -0.00 0.02 0.14 -0.04 3.68 3.79 2dm8A4 PRO 92 HD3 -0.00 0.25 0.21 -0.04 3.65 4.06 2dm8A4 GLN 93 H -0.00 0.11 0.12 -0.55 8.47 8.15 2dm8A4 GLN 93 HA -0.00 0.12 0.52 -0.75 4.36 4.25 2dm8A4 GLN 93 HB2 0.00 -0.04 0.20 -0.04 2.15 2.27 2dm8A4 GLN 93 HB3 0.00 0.00 0.05 -0.04 2.02 2.03 2dm8A4 GLN 93 HG2 0.00 0.06 0.11 -0.04 2.40 2.53 2dm8A4 GLN 93 HG3 -0.00 0.01 0.08 -0.04 2.39 2.44 2dm8A4 GLN 93 HE21 -0.00 0.02 0.03 -0.04 6.97 6.98 2dm8A4 GLN 93 HE22 -0.00 0.01 0.03 -0.04 7.69 7.69 2dm8A4 LYS 94 H 0.00 0.07 -0.08 -0.55 8.42 7.86 2dm8A4 LYS 94 HA 0.00 0.22 0.43 -0.75 4.32 4.23 2dm8A4 LYS 94 HB2 0.00 0.01 -0.11 -0.04 1.87 1.73 2dm8A4 LYS 94 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.69 2dm8A4 LYS 94 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 2dm8A4 LYS 94 HG3 -0.00 0.00 0.10 -0.04 1.46 1.52 2dm8A4 LYS 94 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2dm8A4 LYS 94 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 2dm8A4 LYS 94 HE2 0.00 0.02 -0.02 -0.04 2.99 2.94 2dm8A4 LYS 94 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 2dm8A4 VAL 95 H 0.00 0.65 0.10 -0.55 8.24 8.44 2dm8A4 VAL 95 HA -0.00 -0.01 0.36 -0.75 4.13 3.72 2dm8A4 VAL 95 HB 0.01 -0.09 0.16 -0.04 2.12 2.16 2dm8A4 VAL 95 HG13 0.00 -0.01 -0.11 -0.04 0.97 0.81 2dm8A4 VAL 95 HG23 0.00 0.04 -0.00 -0.04 0.95 0.94 2dm8A4 ARG 96 H -0.00 0.14 0.29 -0.55 8.46 8.34 2dm8A4 ARG 96 HA -0.00 0.43 1.12 -0.75 4.34 5.14 2dm8A4 ARG 96 HB2 -0.00 0.06 0.02 -0.04 1.90 1.93 2dm8A4 ARG 96 HB3 -0.00 -0.08 0.19 -0.04 1.80 1.87 2dm8A4 ARG 96 HG2 -0.00 0.07 -0.11 -0.04 1.67 1.58 2dm8A4 ARG 96 HG3 -0.00 -0.01 -0.08 -0.04 1.67 1.53 2dm8A4 ARG 96 HD2 -0.00 -0.17 -0.27 -0.04 3.22 2.74 2dm8A4 ARG 96 HD3 -0.01 0.10 -0.66 -0.04 3.22 2.62 2dm8A4 LEU 97 H -0.00 0.71 0.39 -0.55 8.37 8.92 2dm8A4 LEU 97 HA -0.00 0.08 0.94 -0.75 4.35 4.61 2dm8A4 LEU 97 HB2 -0.01 -0.01 -0.04 -0.04 1.64 1.54 2dm8A4 LEU 97 HB3 -0.00 0.13 0.21 -0.04 1.64 1.94 2dm8A4 LEU 97 HG -0.00 -0.04 -0.50 -0.04 1.64 1.06 2dm8A4 LEU 97 HD13 0.00 0.03 -0.20 -0.04 0.93 0.72 2dm8A4 LEU 97 HD23 0.00 0.01 -0.11 -0.04 0.89 0.76 2dm8A4 VAL 98 H -0.00 0.40 0.26 -0.55 8.24 8.35 2dm8A4 VAL 98 HA -0.01 0.34 1.19 -0.75 4.13 4.89 2dm8A4 VAL 98 HB -0.00 -0.20 0.20 -0.04 2.12 2.07 2dm8A4 VAL 98 HG13 0.00 0.07 -0.15 -0.04 0.97 0.85 2dm8A4 VAL 98 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.64 2dm8A4 VAL 99 H -0.02 0.42 0.24 -0.55 8.24 8.33 2dm8A4 VAL 99 HA 0.01 0.22 0.89 -0.75 4.13 4.49 2dm8A4 VAL 99 HB -0.08 -0.05 -0.06 -0.04 2.12 1.89 2dm8A4 VAL 99 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.66 2dm8A4 VAL 99 HG23 -0.10 0.02 -0.11 -0.04 0.95 0.72 2dm8A4 TYR 100 H 0.06 0.39 0.22 -0.55 8.29 8.41 2dm8A4 TYR 100 HA -0.06 0.18 0.87 -0.75 4.56 4.79 2dm8A4 TYR 100 HB2 -0.03 -0.00 -0.12 -0.04 3.06 2.87 2dm8A4 TYR 100 HB3 -0.03 0.07 0.13 -0.04 2.98 3.12 2dm8A4 TYR 100 HD2 -0.02 0.05 -0.21 -0.04 7.15 6.93 2dm8A4 TYR 100 HE2 -0.01 0.11 -0.27 -0.04 6.85 6.64 2dm8A4 ARG 101 H -0.34 0.30 -0.07 -0.55 8.46 7.79 2dm8A4 ARG 101 HA -0.31 0.20 0.99 -0.75 4.34 4.46 2dm8A4 ARG 101 HB2 -0.32 -0.06 -0.07 -0.04 1.90 1.41 2dm8A4 ARG 101 HB3 -0.35 0.03 0.13 -0.04 1.80 1.57 2dm8A4 ARG 101 HG2 -0.47 0.10 -0.01 -0.04 1.67 1.25 2dm8A4 ARG 101 HG3 -0.15 0.03 0.05 -0.04 1.67 1.57 2dm8A4 ARG 101 HD2 -0.49 0.05 0.00 -0.04 3.22 2.74 2dm8A4 ARG 101 HD3 -0.51 -0.00 -0.01 -0.04 3.22 2.66 2dm8A4 ASP 102 H -0.66 0.21 -0.05 -0.55 8.40 7.36 2dm8A4 ASP 102 HA -0.41 -0.03 0.35 -0.75 4.63 3.79 2dm8A4 ASP 102 HB2 -0.06 0.06 0.09 -0.04 2.71 2.76 2dm8A4 ASP 102 HB3 -0.09 0.08 0.08 -0.04 2.70 2.74 2dm8A4 GLU 103 H -0.05 0.14 0.13 -0.55 8.60 8.28 2dm8A4 GLU 103 HA -0.05 0.27 0.88 -0.75 4.29 4.64 2dm8A4 GLU 103 HB2 -0.04 0.00 0.22 -0.04 2.09 2.23 2dm8A4 GLU 103 HB3 -0.09 0.08 -0.00 -0.04 1.99 1.93 2dm8A4 GLU 103 HG2 -0.03 0.08 -0.03 -0.04 2.34 2.32 2dm8A4 GLU 103 HG3 -0.02 -0.09 0.09 -0.04 2.34 2.28 2dm8A4 ALA 104 H 0.06 0.16 -0.31 -0.55 8.40 7.76 2dm8A4 ALA 104 HA 0.08 0.15 0.77 -0.75 4.34 4.58 2dm8A4 ALA 104 HB3 0.11 0.02 0.07 -0.04 1.41 1.56 2dm8A4 HIS 105 H -0.04 0.26 0.10 -0.55 8.41 8.20 2dm8A4 HIS 105 HA 0.04 0.01 0.30 -0.75 4.63 4.22 2dm8A4 HIS 105 HB2 0.02 0.16 -0.21 -0.04 3.26 3.20 2dm8A4 HIS 105 HB3 0.02 0.08 0.17 -0.04 3.20 3.42 2dm8A4 HIS 105 HD2 0.02 -0.06 -0.14 -0.04 6.97 6.75 2dm8A4 HIS 105 HE1 0.01 -0.01 0.00 -0.04 7.75 7.71 2dm8A4 TYR 106 H 0.17 0.01 -0.46 -0.55 8.29 7.47 2dm8A4 TYR 106 HA 0.03 0.09 0.18 -0.75 4.56 4.11 2dm8A4 TYR 106 HB2 -0.00 -0.02 0.00 -0.04 3.06 3.00 2dm8A4 TYR 106 HB3 0.01 -0.05 0.00 -0.04 2.98 2.91 2dm8A4 TYR 106 HD2 0.02 -0.01 -0.09 -0.04 7.15 7.03 2dm8A4 TYR 106 HE2 0.10 -0.00 -0.02 -0.04 6.85 6.88 2dm8A4 ARG 107 H 0.13 -0.06 -0.29 -0.55 8.46 7.68 2dm8A4 ARG 107 HA 0.00 -0.02 0.41 -0.75 4.34 3.98 2dm8A4 ARG 107 HB2 0.05 -0.12 0.07 -0.04 1.90 1.86 2dm8A4 ARG 107 HB3 0.03 0.15 0.03 -0.04 1.80 1.97 2dm8A4 ARG 107 HG2 0.04 0.04 0.09 -0.04 1.67 1.80 2dm8A4 ARG 107 HG3 0.07 0.02 0.07 -0.04 1.67 1.79 2dm8A4 ARG 107 HD2 0.10 0.02 0.02 -0.04 3.22 3.32 2dm8A4 ARG 107 HD3 0.17 -0.13 0.00 -0.04 3.22 3.23 2dm8A4 ASP 108 H -0.05 0.04 0.19 -0.55 8.40 8.03 2dm8A4 ASP 108 HA -0.03 0.15 0.46 -0.75 4.63 4.45 2dm8A4 ASP 108 HB2 -0.08 0.05 0.13 -0.04 2.71 2.78 2dm8A4 ASP 108 HB3 -0.04 0.01 0.01 -0.04 2.70 2.64 2dm8A4 GLU 109 H -0.01 0.10 0.12 -0.55 8.60 8.26 2dm8A4 GLU 109 HA 0.01 0.01 0.40 -0.75 4.29 3.95 2dm8A4 GLU 109 HB2 -0.01 -0.00 0.15 -0.04 2.09 2.18 2dm8A4 GLU 109 HB3 -0.00 0.02 -0.02 -0.04 1.99 1.95 2dm8A4 GLU 109 HG2 -0.01 0.01 0.09 -0.04 2.34 2.39 2dm8A4 GLU 109 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 2dm8A4 GLU 110 H 0.01 0.10 0.17 -0.55 8.60 8.34 2dm8A4 GLU 110 HA 0.01 -0.01 0.32 -0.75 4.29 3.85 2dm8A4 GLU 110 HB2 0.00 -0.08 -0.14 -0.04 2.09 1.83 2dm8A4 GLU 110 HB3 -0.00 0.14 0.15 -0.04 1.99 2.24 2dm8A4 GLU 110 HG2 -0.00 0.03 0.13 -0.04 2.34 2.45 2dm8A4 GLU 110 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 2dm8A4 SER 111 H 0.01 0.25 -0.22 -0.55 8.46 7.94 2dm8A4 SER 111 HA -0.00 0.19 0.88 -0.75 4.49 4.80 2dm8A4 SER 111 HB2 -0.01 0.02 -0.24 -0.04 3.95 3.68 2dm8A4 SER 111 HB3 -0.00 0.05 0.10 -0.04 3.93 4.04 2dm8A4 GLY 112 H 0.00 0.35 0.00 -0.55 8.43 8.24 2dm8A4 GLY 112 HA2 0.01 0.18 0.74 -0.51 4.01 4.43 2dm8A4 GLY 112 HA3 0.01 -0.01 0.26 -0.51 4.01 3.76 2dm8A4 PRO 113 HA -0.00 0.10 0.38 -0.51 4.44 4.41 2dm8A4 PRO 113 HB2 0.00 0.02 0.05 -0.04 2.28 2.31 2dm8A4 PRO 113 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 2dm8A4 PRO 113 HG2 0.01 0.02 0.00 -0.04 2.03 2.02 2dm8A4 PRO 113 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2dm8A4 PRO 113 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2dm8A4 PRO 113 HD3 0.01 0.16 0.15 -0.04 3.65 3.93 2dm8A4 SER 114 H 0.00 -0.02 -0.63 -0.55 8.46 7.26 2dm8A4 SER 114 HA 0.00 0.12 0.72 -0.75 4.49 4.58 2dm8A4 SER 114 HB2 0.00 -0.01 -0.00 -0.04 3.95 3.90 2dm8A4 SER 114 HB3 0.00 -0.02 0.00 -0.04 3.93 3.88 2dm8A4 SER 115 H -0.00 0.25 0.20 -0.55 8.46 8.37 2dm8A4 SER 115 HA -0.00 0.09 0.58 -0.75 4.49 4.41 2dm8A4 SER 115 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.92 2dm8A4 SER 115 HB3 -0.00 0.16 -0.20 -0.04 3.93 3.85 2dm8A4 GLY 116 H -0.00 0.16 0.04 -0.55 8.43 8.09 2dm8A4 GLY 116 HA2 -0.00 0.14 0.32 -0.51 4.01 3.96 2dm8A4 GLY 116 HA3 -0.00 0.04 0.20 -0.51 4.01 3.74