============================================================================= 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 -1.778 -1.250 13.875 -99.200 -91.000 TYR 51 0.840 5.271 4.521 13.946 -99.200 -91.000 TRP 63 1.040 -3.470 10.300 3.231 -99.200 -91.000 TRP6 63 1.020 -5.432 11.172 2.253 -99.200 -91.000 HIS 81 0.900 3.645 -8.112 9.849 -99.200 -91.000 TYR 100 0.840 -9.064 -0.646 -5.139 -99.200 -91.000 HIS 105 0.900 -21.540 -0.878 0.798 -99.200 -91.000 TYR 106 0.840 -13.723 1.055 2.598 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dm8A17 GLY 1 HA2 0.00 -0.14 0.22 -0.51 4.01 3.58 2dm8A17 GLY 1 HA3 0.00 -0.00 0.12 -0.51 4.01 3.62 2dm8A17 SER 2 H 0.00 0.00 0.11 -0.55 8.46 8.02 2dm8A17 SER 2 HA -0.00 0.16 0.64 -0.75 4.49 4.54 2dm8A17 SER 2 HB2 0.00 -0.07 0.15 -0.04 3.95 3.99 2dm8A17 SER 2 HB3 -0.00 0.00 -0.03 -0.04 3.93 3.86 2dm8A17 SER 3 H 0.00 -0.07 0.04 -0.55 8.46 7.88 2dm8A17 SER 3 HA 0.00 0.09 0.37 -0.75 4.49 4.20 2dm8A17 SER 3 HB2 0.00 0.00 0.01 -0.04 3.95 3.92 2dm8A17 SER 3 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 2dm8A17 GLY 4 H 0.00 0.14 0.04 -0.55 8.43 8.06 2dm8A17 GLY 4 HA2 0.00 0.01 0.26 -0.51 4.01 3.77 2dm8A17 GLY 4 HA3 0.00 0.17 0.64 -0.51 4.01 4.31 2dm8A17 SER 5 H -0.00 0.25 0.08 -0.55 8.46 8.24 2dm8A17 SER 5 HA 0.00 0.18 0.96 -0.75 4.49 4.88 2dm8A17 SER 5 HB2 -0.00 0.02 -0.05 -0.04 3.95 3.88 2dm8A17 SER 5 HB3 -0.00 -0.02 0.11 -0.04 3.93 3.98 2dm8A17 SER 6 H -0.00 0.24 0.01 -0.55 8.46 8.17 2dm8A17 SER 6 HA -0.00 0.14 0.88 -0.75 4.49 4.76 2dm8A17 SER 6 HB2 -0.00 0.01 -0.16 -0.04 3.95 3.76 2dm8A17 SER 6 HB3 -0.00 0.01 0.15 -0.04 3.93 4.04 2dm8A17 GLY 7 H -0.00 0.12 -0.05 -0.55 8.43 7.95 2dm8A17 GLY 7 HA2 -0.00 -0.04 0.30 -0.51 4.01 3.76 2dm8A17 GLY 7 HA3 -0.00 0.24 0.88 -0.51 4.01 4.62 2dm8A17 PRO 8 HA -0.01 0.08 0.37 -0.51 4.44 4.37 2dm8A17 PRO 8 HB2 -0.01 -0.08 0.12 -0.04 2.28 2.27 2dm8A17 PRO 8 HB3 -0.01 0.03 0.05 -0.04 2.02 2.04 2dm8A17 PRO 8 HG2 -0.01 0.07 -0.07 -0.04 2.03 1.98 2dm8A17 PRO 8 HG3 -0.01 -0.00 -0.08 -0.04 2.03 1.90 2dm8A17 PRO 8 HD2 -0.00 0.16 0.14 -0.04 3.68 3.93 2dm8A17 PRO 8 HD3 -0.01 0.09 0.10 -0.04 3.65 3.80 2dm8A17 ALA 9 H -0.01 0.13 0.19 -0.55 8.40 8.17 2dm8A17 ALA 9 HA -0.00 0.02 0.35 -0.75 4.34 3.96 2dm8A17 ALA 9 HB3 0.00 0.06 0.10 -0.04 1.41 1.53 2dm8A17 THR 10 H -0.00 -0.02 0.03 -0.55 8.28 7.74 2dm8A17 THR 10 HA 0.00 0.25 0.86 -0.75 4.39 4.75 2dm8A17 THR 10 HB 0.00 0.00 0.09 -0.04 4.32 4.38 2dm8A17 THR 10 HG23 -0.00 0.04 -0.25 -0.04 1.22 0.97 2dm8A17 CYS 11 H -0.00 -0.01 0.06 -0.55 8.50 7.99 2dm8A17 CYS 11 HA 0.00 0.16 0.49 -0.75 4.58 4.48 2dm8A17 CYS 11 HB2 -0.00 0.12 0.03 -0.04 2.97 3.08 2dm8A17 CYS 11 HB3 -0.01 -0.15 -0.13 -0.04 2.97 2.64 2dm8A17 PRO 12 HA -0.02 0.00 0.44 -0.51 4.44 4.35 2dm8A17 PRO 12 HB2 0.03 0.13 -0.02 -0.04 2.28 2.38 2dm8A17 PRO 12 HB3 0.06 0.03 0.09 -0.04 2.02 2.15 2dm8A17 PRO 12 HG2 0.02 0.07 0.04 -0.04 2.03 2.11 2dm8A17 PRO 12 HG3 0.04 0.04 0.06 -0.04 2.03 2.12 2dm8A17 PRO 12 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2dm8A17 PRO 12 HD3 0.02 0.14 0.11 -0.04 3.65 3.87 2dm8A17 ILE 13 H -0.15 0.08 0.14 -0.55 8.25 7.77 2dm8A17 ILE 13 HA -0.13 -0.04 0.31 -0.75 4.18 3.56 2dm8A17 ILE 13 HB -0.50 0.03 0.07 -0.04 1.89 1.45 2dm8A17 ILE 13 HG12 -0.22 -0.04 -0.02 -0.04 1.49 1.17 2dm8A17 ILE 13 HG13 -0.30 -0.01 0.10 -0.04 1.21 0.96 2dm8A17 ILE 13 HG23 -0.27 0.00 -0.19 -0.04 0.93 0.42 2dm8A17 ILE 13 HD13 -0.59 -0.01 -0.07 -0.04 0.88 0.17 2dm8A17 VAL 14 H -0.08 0.07 0.14 -0.55 8.24 7.82 2dm8A17 VAL 14 HA -0.05 0.22 1.00 -0.75 4.13 4.54 2dm8A17 VAL 14 HB -0.02 -0.08 0.10 -0.04 2.12 2.07 2dm8A17 VAL 14 HG13 -0.01 0.00 -0.02 -0.04 0.97 0.90 2dm8A17 VAL 14 HG23 -0.02 0.06 -0.12 -0.04 0.95 0.83 2dm8A17 PRO 15 HA -0.12 0.21 0.51 -0.51 4.44 4.52 2dm8A17 PRO 15 HB2 -0.04 -0.08 0.02 -0.04 2.28 2.13 2dm8A17 PRO 15 HB3 -0.09 0.06 0.07 -0.04 2.02 2.02 2dm8A17 PRO 15 HG2 -0.01 -0.01 0.03 -0.04 2.03 2.00 2dm8A17 PRO 15 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 2dm8A17 PRO 15 HD2 -0.03 0.09 0.25 -0.04 3.68 3.95 2dm8A17 PRO 15 HD3 -0.06 0.21 0.15 -0.04 3.65 3.91 2dm8A17 GLY 16 H -0.09 0.29 0.15 -0.55 8.43 8.24 2dm8A17 GLY 16 HA2 0.06 -0.14 0.43 -0.51 4.01 3.85 2dm8A17 GLY 16 HA3 0.04 0.15 0.51 -0.51 4.01 4.20 2dm8A17 GLN 17 H 0.06 0.57 -0.83 -0.55 8.47 7.73 2dm8A17 GLN 17 HA 0.13 0.12 0.89 -0.75 4.36 4.75 2dm8A17 GLN 17 HB2 0.03 -0.03 0.09 -0.04 2.15 2.20 2dm8A17 GLN 17 HB3 0.04 -0.03 -0.07 -0.04 2.02 1.92 2dm8A17 GLN 17 HG2 0.03 0.14 -0.06 -0.04 2.40 2.46 2dm8A17 GLN 17 HG3 0.02 0.06 -0.29 -0.04 2.39 2.15 2dm8A17 GLN 17 HE21 0.01 0.05 -0.03 -0.04 6.97 6.96 2dm8A17 GLN 17 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 2dm8A17 GLU 18 H 0.02 0.08 0.14 -0.55 8.60 8.30 2dm8A17 GLU 18 HA 0.17 0.15 0.76 -0.75 4.29 4.62 2dm8A17 GLU 18 HB2 -0.06 -0.03 0.09 -0.04 2.09 2.05 2dm8A17 GLU 18 HB3 -0.02 0.02 -0.01 -0.04 1.99 1.94 2dm8A17 GLU 18 HG2 -0.22 -0.01 -0.05 -0.04 2.34 2.02 2dm8A17 GLU 18 HG3 -0.18 -0.01 -0.08 -0.04 2.34 2.03 2dm8A17 MET 19 H 0.02 0.55 0.37 -0.55 8.47 8.86 2dm8A17 MET 19 HA -0.01 0.13 0.79 -0.75 4.52 4.67 2dm8A17 MET 19 HB2 -0.03 0.01 0.13 -0.04 2.15 2.22 2dm8A17 MET 19 HB3 -0.02 0.11 -0.16 -0.04 2.03 1.92 2dm8A17 MET 19 HG2 -0.07 -0.19 0.04 -0.04 2.63 2.36 2dm8A17 MET 19 HG3 -0.05 0.05 0.09 -0.04 2.56 2.60 2dm8A17 MET 19 HE3 -0.06 -0.00 -0.05 -0.04 2.10 1.95 2dm8A17 ILE 20 H -0.02 0.17 0.22 -0.55 8.25 8.07 2dm8A17 ILE 20 HA -0.03 0.25 1.18 -0.75 4.18 4.83 2dm8A17 ILE 20 HB -0.02 -0.02 0.08 -0.04 1.89 1.89 2dm8A17 ILE 20 HG12 -0.02 -0.00 -0.09 -0.04 1.49 1.34 2dm8A17 ILE 20 HG13 -0.02 0.01 -0.17 -0.04 1.21 0.99 2dm8A17 ILE 20 HG23 -0.02 0.04 -0.04 -0.04 0.93 0.87 2dm8A17 ILE 20 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 2dm8A17 ILE 21 H -0.03 0.58 0.40 -0.55 8.25 8.66 2dm8A17 ILE 21 HA -0.02 0.11 0.88 -0.75 4.18 4.39 2dm8A17 ILE 21 HB -0.03 0.02 -0.07 -0.04 1.89 1.77 2dm8A17 ILE 21 HG12 -0.05 0.04 -0.00 -0.04 1.49 1.44 2dm8A17 ILE 21 HG13 -0.03 -0.07 0.07 -0.04 1.21 1.14 2dm8A17 ILE 21 HG23 -0.07 0.09 -0.15 -0.04 0.93 0.76 2dm8A17 ILE 21 HD13 -0.07 -0.00 -0.14 -0.04 0.88 0.62 2dm8A17 GLU 22 H -0.01 0.19 0.10 -0.55 8.60 8.33 2dm8A17 GLU 22 HA -0.01 0.38 1.14 -0.75 4.29 5.06 2dm8A17 GLU 22 HB2 -0.01 -0.10 -0.08 -0.04 2.09 1.86 2dm8A17 GLU 22 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 2dm8A17 GLU 22 HG2 -0.00 0.07 -0.33 -0.04 2.34 2.04 2dm8A17 GLU 22 HG3 -0.00 -0.05 -0.23 -0.04 2.34 2.02 2dm8A17 ILE 23 H 0.00 0.70 0.28 -0.55 8.25 8.69 2dm8A17 ILE 23 HA 0.01 0.17 0.97 -0.75 4.18 4.58 2dm8A17 ILE 23 HB 0.01 -0.03 0.06 -0.04 1.89 1.89 2dm8A17 ILE 23 HG12 0.02 0.08 -0.10 -0.04 1.49 1.45 2dm8A17 ILE 23 HG13 0.00 -0.10 -0.35 -0.04 1.21 0.72 2dm8A17 ILE 23 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 2dm8A17 ILE 23 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 2dm8A17 SER 24 H 0.01 0.16 0.14 -0.55 8.46 8.22 2dm8A17 SER 24 HA 0.01 0.36 0.89 -0.75 4.49 4.99 2dm8A17 SER 24 HB2 0.01 -0.01 -0.01 -0.04 3.95 3.89 2dm8A17 SER 24 HB3 0.01 -0.03 0.08 -0.04 3.93 3.95 2dm8A17 LYS 25 H 0.01 0.78 0.38 -0.55 8.42 9.04 2dm8A17 LYS 25 HA 0.02 -0.10 0.43 -0.75 4.32 3.91 2dm8A17 LYS 25 HB2 0.01 -0.03 0.24 -0.04 1.87 2.05 2dm8A17 LYS 25 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 2dm8A17 LYS 25 HG2 0.01 -0.16 0.08 -0.04 1.46 1.35 2dm8A17 LYS 25 HG3 0.01 0.22 0.06 -0.04 1.46 1.71 2dm8A17 LYS 25 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 2dm8A17 LYS 25 HD3 0.01 -0.29 0.12 -0.04 1.68 1.48 2dm8A17 LYS 25 HE2 0.01 -0.10 0.03 -0.04 2.99 2.89 2dm8A17 LYS 25 HE3 0.01 0.34 -0.10 -0.04 2.99 3.19 2dm8A17 GLY 26 H 0.02 0.08 0.23 -0.55 8.43 8.21 2dm8A17 GLY 26 HA2 0.01 0.12 0.47 -0.51 4.01 4.11 2dm8A17 GLY 26 HA3 0.01 -0.03 0.40 -0.51 4.01 3.88 2dm8A17 ARG 27 H 0.01 0.11 0.12 -0.55 8.46 8.15 2dm8A17 ARG 27 HA 0.01 0.03 0.35 -0.75 4.34 3.97 2dm8A17 ARG 27 HB2 0.01 -0.00 0.17 -0.04 1.90 2.03 2dm8A17 ARG 27 HB3 0.01 -0.01 0.10 -0.04 1.80 1.86 2dm8A17 ARG 27 HG2 0.01 0.00 -0.10 -0.04 1.67 1.54 2dm8A17 ARG 27 HG3 0.01 0.00 0.06 -0.04 1.67 1.70 2dm8A17 ARG 27 HD2 0.01 -0.00 0.04 -0.04 3.22 3.22 2dm8A17 ARG 27 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 2dm8A17 SER 28 H 0.02 0.05 -0.26 -0.55 8.46 7.72 2dm8A17 SER 28 HA 0.01 0.14 0.95 -0.75 4.49 4.84 2dm8A17 SER 28 HB2 0.02 0.15 0.06 -0.04 3.95 4.15 2dm8A17 SER 28 HB3 0.02 -0.02 -0.01 -0.04 3.93 3.88 2dm8A17 GLY 29 H 0.02 0.11 0.12 -0.55 8.43 8.13 2dm8A17 GLY 29 HA2 0.02 0.12 0.37 -0.51 4.01 4.01 2dm8A17 GLY 29 HA3 0.02 0.04 0.36 -0.51 4.01 3.92 2dm8A17 LEU 30 H 0.02 0.26 0.18 -0.55 8.37 8.28 2dm8A17 LEU 30 HA 0.03 -0.20 0.42 -0.75 4.35 3.84 2dm8A17 LEU 30 HB2 0.03 0.00 0.10 -0.04 1.64 1.73 2dm8A17 LEU 30 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.60 2dm8A17 LEU 30 HG 0.02 0.06 0.13 -0.04 1.64 1.81 2dm8A17 LEU 30 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 2dm8A17 LEU 30 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.85 2dm8A17 GLY 31 H 0.05 0.04 -0.38 -0.55 8.43 7.60 2dm8A17 GLY 31 HA2 0.13 0.03 0.28 -0.51 4.01 3.93 2dm8A17 GLY 31 HA3 0.13 0.09 0.34 -0.51 4.01 4.06 2dm8A17 LEU 32 H 0.06 0.05 -0.07 -0.55 8.37 7.86 2dm8A17 LEU 32 HA -0.13 0.14 0.99 -0.75 4.35 4.59 2dm8A17 LEU 32 HB2 -0.05 -0.03 0.11 -0.04 1.64 1.63 2dm8A17 LEU 32 HB3 -0.01 0.06 -0.15 -0.04 1.64 1.50 2dm8A17 LEU 32 HG 0.01 -0.10 -0.15 -0.04 1.64 1.37 2dm8A17 LEU 32 HD13 -0.01 0.00 -0.39 -0.04 0.93 0.50 2dm8A17 LEU 32 HD23 -0.00 0.01 -0.13 -0.04 0.89 0.73 2dm8A17 SER 33 H -0.12 0.32 0.24 -0.55 8.46 8.35 2dm8A17 SER 33 HA -0.01 0.15 0.81 -0.75 4.49 4.69 2dm8A17 SER 33 HB2 -0.17 0.06 -0.14 -0.04 3.95 3.66 2dm8A17 SER 33 HB3 -0.09 -0.14 0.11 -0.04 3.93 3.77 2dm8A17 ILE 34 H 0.02 0.25 0.22 -0.55 8.25 8.19 2dm8A17 ILE 34 HA 0.06 0.09 1.03 -0.75 4.18 4.61 2dm8A17 ILE 34 HB 0.02 -0.03 0.00 -0.04 1.89 1.84 2dm8A17 ILE 34 HG12 -0.08 -0.01 -0.15 -0.04 1.49 1.21 2dm8A17 ILE 34 HG13 -0.09 0.00 -0.23 -0.04 1.21 0.84 2dm8A17 ILE 34 HG23 -0.01 0.04 -0.45 -0.04 0.93 0.47 2dm8A17 ILE 34 HD13 -0.12 0.02 -0.23 -0.04 0.88 0.50 2dm8A17 VAL 35 H 0.09 0.37 0.32 -0.55 8.24 8.46 2dm8A17 VAL 35 HA 0.26 0.04 0.69 -0.75 4.13 4.37 2dm8A17 VAL 35 HB 0.06 0.01 0.01 -0.04 2.12 2.16 2dm8A17 VAL 35 HG13 -0.02 -0.00 0.03 -0.04 0.97 0.93 2dm8A17 VAL 35 HG23 0.16 0.03 -0.01 -0.04 0.95 1.08 2dm8A17 GLY 36 H 0.19 0.09 0.17 -0.55 8.43 8.33 2dm8A17 GLY 36 HA2 0.05 -0.03 0.35 -0.51 4.01 3.87 2dm8A17 GLY 36 HA3 0.07 0.48 0.96 -0.51 4.01 5.01 2dm8A17 GLY 37 H 0.05 0.63 0.16 -0.55 8.43 8.72 2dm8A17 GLY 37 HA2 0.04 0.30 0.16 -0.51 4.01 4.00 2dm8A17 GLY 37 HA3 0.07 -0.32 0.86 -0.51 4.01 4.12 2dm8A17 LYS 38 H 0.04 -0.30 0.25 -0.55 8.42 7.86 2dm8A17 LYS 38 HA 0.02 0.35 0.95 -0.75 4.32 4.89 2dm8A17 LYS 38 HB2 0.02 -0.25 0.19 -0.04 1.87 1.79 2dm8A17 LYS 38 HB3 0.01 0.04 0.02 -0.04 1.79 1.82 2dm8A17 LYS 38 HG2 0.01 0.14 -0.03 -0.04 1.46 1.55 2dm8A17 LYS 38 HG3 0.02 0.08 -0.26 -0.04 1.46 1.26 2dm8A17 LYS 38 HD2 0.01 -0.05 0.00 -0.04 1.69 1.61 2dm8A17 LYS 38 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 2dm8A17 LYS 38 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 2dm8A17 LYS 38 HE3 0.01 -0.08 -0.05 -0.04 2.99 2.83 2dm8A17 ASP 39 H 0.03 -0.10 0.15 -0.55 8.40 7.92 2dm8A17 ASP 39 HA 0.01 0.24 0.58 -0.75 4.63 4.70 2dm8A17 ASP 39 HB2 0.01 -0.06 0.16 -0.04 2.71 2.78 2dm8A17 ASP 39 HB3 0.00 0.08 0.18 -0.04 2.70 2.93 2dm8A17 THR 40 H 0.01 0.31 -1.09 -0.55 8.28 6.96 2dm8A17 THR 40 HA -0.02 0.25 0.86 -0.75 4.39 4.72 2dm8A17 THR 40 HB 0.00 -0.03 0.03 -0.04 4.32 4.28 2dm8A17 THR 40 HG23 -0.07 0.00 -0.09 -0.04 1.22 1.02 2dm8A17 PRO 41 HA 0.00 0.12 0.38 -0.51 4.44 4.43 2dm8A17 PRO 41 HB2 0.01 0.04 0.06 -0.04 2.28 2.35 2dm8A17 PRO 41 HB3 -0.00 0.03 0.10 -0.04 2.02 2.12 2dm8A17 PRO 41 HG2 0.00 0.04 -0.01 -0.04 2.03 2.02 2dm8A17 PRO 41 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 2dm8A17 PRO 41 HD2 -0.02 0.03 0.20 -0.04 3.68 3.85 2dm8A17 PRO 41 HD3 -0.02 0.17 0.17 -0.04 3.65 3.93 2dm8A17 LEU 42 H 0.01 -0.02 -0.67 -0.55 8.37 7.14 2dm8A17 LEU 42 HA 0.02 0.20 0.92 -0.75 4.35 4.73 2dm8A17 LEU 42 HB2 0.03 0.05 0.03 -0.04 1.64 1.71 2dm8A17 LEU 42 HB3 0.03 0.07 -0.08 -0.04 1.64 1.62 2dm8A17 LEU 42 HG 0.03 -0.20 0.17 -0.04 1.64 1.60 2dm8A17 LEU 42 HD13 0.05 0.10 -0.00 -0.04 0.93 1.03 2dm8A17 LEU 42 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 2dm8A17 ASN 43 H 0.02 0.18 0.08 -0.55 8.53 8.27 2dm8A17 ASN 43 HA 0.02 0.38 0.72 -0.75 4.76 5.12 2dm8A17 ASN 43 HB2 0.02 -0.05 0.18 -0.04 2.88 2.98 2dm8A17 ASN 43 HB3 0.01 0.05 0.29 -0.04 2.79 3.11 2dm8A17 ASN 43 HD21 0.01 0.08 0.15 -0.04 7.03 7.23 2dm8A17 ASN 43 HD22 0.01 -0.03 0.07 -0.04 7.74 7.75 2dm8A17 ALA 44 H 0.03 0.20 -0.81 -0.55 8.40 7.28 2dm8A17 ALA 44 HA 0.03 0.15 0.68 -0.75 4.34 4.45 2dm8A17 ALA 44 HB3 0.04 -0.01 -0.13 -0.04 1.41 1.27 2dm8A17 ILE 45 H 0.03 0.21 0.07 -0.55 8.25 8.01 2dm8A17 ILE 45 HA 0.04 0.16 0.55 -0.75 4.18 4.18 2dm8A17 ILE 45 HB 0.01 0.03 0.05 -0.04 1.89 1.94 2dm8A17 ILE 45 HG12 0.02 0.03 -0.23 -0.04 1.49 1.26 2dm8A17 ILE 45 HG13 0.00 -0.07 -0.28 -0.04 1.21 0.82 2dm8A17 ILE 45 HG23 0.01 -0.03 -0.22 -0.04 0.93 0.64 2dm8A17 ILE 45 HD13 0.03 -0.00 -0.47 -0.04 0.88 0.39 2dm8A17 VAL 46 H 0.05 0.46 0.36 -0.55 8.24 8.56 2dm8A17 VAL 46 HA 0.02 0.35 1.08 -0.75 4.13 4.82 2dm8A17 VAL 46 HB 0.06 -0.05 0.00 -0.04 2.12 2.10 2dm8A17 VAL 46 HG13 0.02 -0.01 -0.10 -0.04 0.97 0.85 2dm8A17 VAL 46 HG23 0.04 0.07 -0.27 -0.04 0.95 0.74 2dm8A17 ILE 47 H 0.01 0.34 0.20 -0.55 8.25 8.26 2dm8A17 ILE 47 HA 0.02 0.20 0.74 -0.75 4.18 4.38 2dm8A17 ILE 47 HB 0.00 -0.19 0.18 -0.04 1.89 1.84 2dm8A17 ILE 47 HG12 -0.01 0.05 -0.09 -0.04 1.49 1.41 2dm8A17 ILE 47 HG13 -0.00 -0.02 -0.03 -0.04 1.21 1.11 2dm8A17 ILE 47 HG23 -0.01 0.02 -0.25 -0.04 0.93 0.64 2dm8A17 ILE 47 HD13 -0.01 0.01 -0.16 -0.04 0.88 0.68 2dm8A17 HIS 48 H 0.12 0.16 0.07 -0.55 8.41 8.21 2dm8A17 HIS 48 HA 0.00 0.06 0.24 -0.75 4.63 4.18 2dm8A17 HIS 48 HB2 0.02 0.04 -0.13 -0.04 3.26 3.15 2dm8A17 HIS 48 HB3 -0.02 -0.09 -0.06 -0.04 3.20 2.98 2dm8A17 HIS 48 HD2 0.00 -0.02 -0.17 -0.04 6.97 6.73 2dm8A17 HIS 48 HE1 0.01 0.00 -0.03 -0.04 7.75 7.69 2dm8A17 GLU 49 H -0.00 0.17 -0.13 -0.55 8.60 8.09 2dm8A17 GLU 49 HA -0.09 0.15 0.54 -0.75 4.29 4.13 2dm8A17 GLU 49 HB2 -0.07 0.12 -0.28 -0.04 2.09 1.82 2dm8A17 GLU 49 HB3 -0.16 -0.06 -0.10 -0.04 1.99 1.63 2dm8A17 GLU 49 HG2 -0.11 -0.06 -0.27 -0.04 2.34 1.87 2dm8A17 GLU 49 HG3 -0.06 0.00 0.03 -0.04 2.34 2.28 2dm8A17 VAL 50 H -0.08 0.22 0.03 -0.55 8.24 7.86 2dm8A17 VAL 50 HA -0.15 0.08 0.94 -0.75 4.13 4.25 2dm8A17 VAL 50 HB 0.01 -0.02 0.14 -0.04 2.12 2.22 2dm8A17 VAL 50 HG13 0.04 0.05 -0.19 -0.04 0.97 0.82 2dm8A17 VAL 50 HG23 0.01 -0.01 -0.28 -0.04 0.95 0.64 2dm8A17 TYR 51 H -0.41 0.20 0.08 -0.55 8.29 7.62 2dm8A17 TYR 51 HA 0.02 -0.05 0.36 -0.75 4.56 4.14 2dm8A17 TYR 51 HB2 0.02 0.38 0.24 -0.04 3.06 3.66 2dm8A17 TYR 51 HB3 0.02 -0.09 0.03 -0.04 2.98 2.89 2dm8A17 TYR 51 HD2 0.03 0.03 -0.13 -0.04 7.15 7.03 2dm8A17 TYR 51 HE2 0.04 0.02 -0.12 -0.04 6.85 6.74 2dm8A17 GLU 52 H 0.12 0.09 0.23 -0.55 8.60 8.50 2dm8A17 GLU 52 HA 0.05 0.12 0.38 -0.75 4.29 4.08 2dm8A17 GLU 52 HB2 0.04 -0.14 0.16 -0.04 2.09 2.11 2dm8A17 GLU 52 HB3 0.02 0.08 0.03 -0.04 1.99 2.09 2dm8A17 GLU 52 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 2dm8A17 GLU 52 HG3 0.03 0.09 0.14 -0.04 2.34 2.56 2dm8A17 GLU 53 H 0.06 0.03 -0.07 -0.55 8.60 8.07 2dm8A17 GLU 53 HA 0.03 0.03 0.27 -0.75 4.29 3.86 2dm8A17 GLU 53 HB2 0.02 0.00 0.04 -0.04 2.09 2.11 2dm8A17 GLU 53 HB3 0.02 -0.04 0.08 -0.04 1.99 2.00 2dm8A17 GLU 53 HG2 0.06 -0.11 -0.14 -0.04 2.34 2.11 2dm8A17 GLU 53 HG3 0.04 0.07 -0.34 -0.04 2.34 2.07 2dm8A17 GLY 54 H 0.11 0.12 -1.10 -0.55 8.43 7.01 2dm8A17 GLY 54 HA2 0.07 -0.00 0.28 -0.51 4.01 3.84 2dm8A17 GLY 54 HA3 0.10 0.28 0.38 -0.51 4.01 4.26 2dm8A17 ALA 55 H 0.04 0.49 -0.09 -0.55 8.40 8.29 2dm8A17 ALA 55 HA 0.03 0.05 0.40 -0.75 4.34 4.07 2dm8A17 ALA 55 HB3 0.03 -0.03 -0.03 -0.04 1.41 1.33 2dm8A17 ALA 56 H 0.04 0.13 -0.05 -0.55 8.40 7.97 2dm8A17 ALA 56 HA 0.04 -0.03 0.31 -0.75 4.34 3.91 2dm8A17 ALA 56 HB3 0.04 0.04 -0.01 -0.04 1.41 1.44 2dm8A17 ALA 57 H 0.05 0.33 -0.63 -0.55 8.40 7.61 2dm8A17 ALA 57 HA 0.07 -0.03 0.46 -0.75 4.34 4.07 2dm8A17 ALA 57 HB3 0.04 0.08 0.05 -0.04 1.41 1.54 2dm8A17 ARG 58 H 0.04 0.47 0.02 -0.55 8.46 8.44 2dm8A17 ARG 58 HA 0.02 -0.03 0.31 -0.75 4.34 3.90 2dm8A17 ARG 58 HB2 0.03 0.06 0.19 -0.04 1.90 2.14 2dm8A17 ARG 58 HB3 0.02 -0.08 0.04 -0.04 1.80 1.74 2dm8A17 ARG 58 HG2 0.03 0.35 -0.02 -0.04 1.67 1.98 2dm8A17 ARG 58 HG3 0.02 -0.15 0.03 -0.04 1.67 1.52 2dm8A17 ARG 58 HD2 0.02 -0.06 -0.03 -0.04 3.22 3.11 2dm8A17 ARG 58 HD3 0.02 -0.05 0.02 -0.04 3.22 3.16 2dm8A17 ASP 59 H 0.04 0.29 -0.35 -0.55 8.40 7.84 2dm8A17 ASP 59 HA 0.04 0.07 0.51 -0.75 4.63 4.49 2dm8A17 ASP 59 HB2 0.04 -0.02 0.06 -0.04 2.71 2.75 2dm8A17 ASP 59 HB3 0.06 -0.12 0.04 -0.04 2.70 2.64 2dm8A17 GLY 60 H 0.09 0.28 -0.00 -0.55 8.43 8.25 2dm8A17 GLY 60 HA2 0.14 0.03 0.27 -0.51 4.01 3.94 2dm8A17 GLY 60 HA3 0.11 0.17 0.71 -0.51 4.01 4.49 2dm8A17 ARG 61 H 0.17 0.12 0.08 -0.55 8.46 8.28 2dm8A17 ARG 61 HA 0.16 0.22 0.78 -0.75 4.34 4.74 2dm8A17 ARG 61 HB2 0.02 -0.10 0.09 -0.04 1.90 1.87 2dm8A17 ARG 61 HB3 -0.04 -0.04 -0.03 -0.04 1.80 1.66 2dm8A17 ARG 61 HG2 0.07 -0.02 -0.21 -0.04 1.67 1.47 2dm8A17 ARG 61 HG3 0.02 -0.02 -0.08 -0.04 1.67 1.55 2dm8A17 ARG 61 HD2 0.10 0.15 -0.27 -0.04 3.22 3.16 2dm8A17 ARG 61 HD3 0.05 0.05 -0.15 -0.04 3.22 3.14 2dm8A17 LEU 62 H 0.08 0.08 0.06 -0.55 8.37 8.05 2dm8A17 LEU 62 HA -0.15 0.06 0.51 -0.75 4.35 4.02 2dm8A17 LEU 62 HB2 0.04 -0.01 0.08 -0.04 1.64 1.71 2dm8A17 LEU 62 HB3 0.02 0.01 -0.13 -0.04 1.64 1.49 2dm8A17 LEU 62 HG -0.03 -0.02 -0.07 -0.04 1.64 1.47 2dm8A17 LEU 62 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 2dm8A17 LEU 62 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.67 2dm8A17 TRP 63 H -0.12 0.18 0.10 -0.55 7.97 7.58 2dm8A17 TRP 63 HA -0.03 0.16 0.78 -0.75 4.62 4.78 2dm8A17 TRP 63 HB2 -0.04 -0.00 -0.10 -0.04 3.23 3.04 2dm8A17 TRP 63 HB3 -0.03 0.03 -0.06 -0.04 3.23 3.13 2dm8A17 TRP 63 HD1 -0.02 -0.09 -1.39 -0.04 7.22 5.68 2dm8A17 TRP 63 HE1 -0.01 0.52 -0.38 -0.04 10.20 10.28 2dm8A17 TRP 63 HE3 -0.04 -0.02 -0.08 -0.04 7.59 7.42 2dm8A17 TRP 63 HZ2 -0.01 0.04 0.04 -0.04 7.44 7.47 2dm8A17 TRP 63 HZ3 -0.03 -0.02 -0.03 -0.04 7.13 7.01 2dm8A17 TRP 63 HH2 -0.02 -0.01 -0.00 -0.04 7.19 7.12 2dm8A17 ALA 64 H 0.12 0.15 0.06 -0.55 8.40 8.18 2dm8A17 ALA 64 HA 0.02 -0.01 0.31 -0.75 4.34 3.90 2dm8A17 ALA 64 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 2dm8A17 GLY 65 H 0.01 -0.07 0.35 -0.55 8.43 8.18 2dm8A17 GLY 65 HA2 -0.00 0.00 0.28 -0.51 4.01 3.78 2dm8A17 GLY 65 HA3 0.01 0.21 0.90 -0.51 4.01 4.62 2dm8A17 ASP 66 H -0.02 -0.11 0.30 -0.55 8.40 8.02 2dm8A17 ASP 66 HA -0.11 0.28 0.95 -0.75 4.63 5.00 2dm8A17 ASP 66 HB2 -0.10 0.14 -0.04 -0.04 2.71 2.67 2dm8A17 ASP 66 HB3 -0.06 -0.09 -0.01 -0.04 2.70 2.49 2dm8A17 GLN 67 H -0.06 0.22 0.16 -0.55 8.47 8.25 2dm8A17 GLN 67 HA 0.01 0.38 1.14 -0.75 4.36 5.13 2dm8A17 GLN 67 HB2 0.02 0.06 0.24 -0.04 2.15 2.43 2dm8A17 GLN 67 HB3 0.05 0.02 0.06 -0.04 2.02 2.11 2dm8A17 GLN 67 HG2 0.03 0.04 -0.09 -0.04 2.40 2.35 2dm8A17 GLN 67 HG3 0.01 -0.02 -0.24 -0.04 2.39 2.09 2dm8A17 GLN 67 HE21 0.07 0.01 -0.02 -0.04 6.97 6.99 2dm8A17 GLN 67 HE22 0.09 -0.02 -0.02 -0.04 7.69 7.71 2dm8A17 ILE 68 H 0.00 0.35 0.13 -0.55 8.25 8.19 2dm8A17 ILE 68 HA -0.00 0.16 0.64 -0.75 4.18 4.22 2dm8A17 ILE 68 HB -0.00 -0.02 -0.04 -0.04 1.89 1.79 2dm8A17 ILE 68 HG12 -0.01 0.01 -0.12 -0.04 1.49 1.33 2dm8A17 ILE 68 HG13 -0.02 -0.03 -0.16 -0.04 1.21 0.96 2dm8A17 ILE 68 HG23 -0.01 -0.08 -0.01 -0.04 0.93 0.79 2dm8A17 ILE 68 HD13 -0.00 0.02 -0.21 -0.04 0.88 0.64 2dm8A17 LEU 69 H -0.00 0.40 0.43 -0.55 8.37 8.65 2dm8A17 LEU 69 HA 0.00 0.18 1.01 -0.75 4.35 4.78 2dm8A17 LEU 69 HB2 -0.01 0.01 0.14 -0.04 1.64 1.74 2dm8A17 LEU 69 HB3 -0.02 -0.05 0.09 -0.04 1.64 1.62 2dm8A17 LEU 69 HG 0.03 0.12 -0.16 -0.04 1.64 1.59 2dm8A17 LEU 69 HD13 -0.04 -0.01 -0.08 -0.04 0.93 0.76 2dm8A17 LEU 69 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2dm8A17 GLU 70 H -0.01 0.13 0.36 -0.55 8.60 8.53 2dm8A17 GLU 70 HA -0.01 0.17 0.70 -0.75 4.29 4.39 2dm8A17 GLU 70 HB2 -0.01 0.07 -0.28 -0.04 2.09 1.82 2dm8A17 GLU 70 HB3 -0.01 -0.02 -0.09 -0.04 1.99 1.82 2dm8A17 GLU 70 HG2 -0.01 -0.25 -0.14 -0.04 2.34 1.90 2dm8A17 GLU 70 HG3 -0.01 0.08 -0.73 -0.04 2.34 1.64 2dm8A17 VAL 71 H -0.01 0.29 0.12 -0.55 8.24 8.09 2dm8A17 VAL 71 HA -0.01 0.17 0.86 -0.75 4.13 4.39 2dm8A17 VAL 71 HB -0.01 -0.01 -0.20 -0.04 2.12 1.85 2dm8A17 VAL 71 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.91 2dm8A17 VAL 71 HG23 -0.01 0.03 -0.08 -0.04 0.95 0.85 2dm8A17 ASN 72 H -0.01 0.79 0.35 -0.55 8.53 9.11 2dm8A17 ASN 72 HA -0.01 0.01 0.41 -0.75 4.76 4.43 2dm8A17 ASN 72 HB2 -0.01 -0.02 -0.05 -0.04 2.88 2.77 2dm8A17 ASN 72 HB3 -0.01 0.13 0.13 -0.04 2.79 3.00 2dm8A17 ASN 72 HD21 -0.00 -0.01 0.12 -0.04 7.03 7.10 2dm8A17 ASN 72 HD22 -0.00 0.02 0.13 -0.04 7.74 7.84 2dm8A17 GLY 73 H -0.01 -0.04 -0.38 -0.55 8.43 7.45 2dm8A17 GLY 73 HA2 -0.01 -0.06 0.20 -0.51 4.01 3.63 2dm8A17 GLY 73 HA3 -0.01 0.14 0.46 -0.51 4.01 4.09 2dm8A17 VAL 74 H -0.01 -0.09 -0.25 -0.55 8.24 7.34 2dm8A17 VAL 74 HA -0.01 0.15 0.86 -0.75 4.13 4.38 2dm8A17 VAL 74 HB -0.01 0.12 0.12 -0.04 2.12 2.31 2dm8A17 VAL 74 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.75 2dm8A17 VAL 74 HG23 -0.01 0.02 -0.31 -0.04 0.95 0.61 2dm8A17 ASP 75 H -0.01 0.20 0.06 -0.55 8.40 8.11 2dm8A17 ASP 75 HA -0.01 0.05 0.53 -0.75 4.63 4.45 2dm8A17 ASP 75 HB2 -0.01 0.04 0.14 -0.04 2.71 2.84 2dm8A17 ASP 75 HB3 -0.01 0.01 0.13 -0.04 2.70 2.79 2dm8A17 LEU 76 H -0.01 0.41 0.35 -0.55 8.37 8.58 2dm8A17 LEU 76 HA -0.00 0.13 0.73 -0.75 4.35 4.45 2dm8A17 LEU 76 HB2 -0.00 0.03 -0.20 -0.04 1.64 1.42 2dm8A17 LEU 76 HB3 -0.01 -0.00 -0.16 -0.04 1.64 1.43 2dm8A17 LEU 76 HG -0.01 0.01 -0.12 -0.04 1.64 1.48 2dm8A17 LEU 76 HD13 -0.01 0.00 -0.30 -0.04 0.93 0.58 2dm8A17 LEU 76 HD23 -0.01 0.04 -0.16 -0.04 0.89 0.71 2dm8A17 ARG 77 H -0.00 0.24 0.17 -0.55 8.46 8.32 2dm8A17 ARG 77 HA 0.01 0.05 0.34 -0.75 4.34 3.99 2dm8A17 ARG 77 HB2 -0.00 -0.10 0.12 -0.04 1.90 1.87 2dm8A17 ARG 77 HB3 0.00 0.08 0.04 -0.04 1.80 1.87 2dm8A17 ARG 77 HG2 -0.00 -0.00 0.29 -0.04 1.67 1.91 2dm8A17 ARG 77 HG3 -0.01 -0.02 0.13 -0.04 1.67 1.72 2dm8A17 ARG 77 HD2 0.01 0.08 0.14 -0.04 3.22 3.41 2dm8A17 ARG 77 HD3 0.01 -0.02 0.17 -0.04 3.22 3.35 2dm8A17 ASN 78 H 0.00 -0.15 -0.82 -0.55 8.53 7.01 2dm8A17 ASN 78 HA 0.01 0.17 0.70 -0.75 4.76 4.89 2dm8A17 ASN 78 HB2 -0.00 -0.06 -0.03 -0.04 2.88 2.75 2dm8A17 ASN 78 HB3 0.00 -0.02 -0.08 -0.04 2.79 2.66 2dm8A17 ASN 78 HD21 -0.00 -0.15 -0.15 -0.04 7.03 6.69 2dm8A17 ASN 78 HD22 -0.00 0.03 -0.09 -0.04 7.74 7.63 2dm8A17 SER 79 H 0.00 -0.04 -0.11 -0.55 8.46 7.77 2dm8A17 SER 79 HA 0.00 -0.06 0.32 -0.75 4.49 3.99 2dm8A17 SER 79 HB2 -0.00 0.01 0.07 -0.04 3.95 3.98 2dm8A17 SER 79 HB3 -0.00 -0.14 0.01 -0.04 3.93 3.76 2dm8A17 SER 80 H 0.01 0.04 0.18 -0.55 8.46 8.14 2dm8A17 SER 80 HA 0.04 0.06 0.86 -0.75 4.49 4.69 2dm8A17 SER 80 HB2 0.02 0.19 0.14 -0.04 3.95 4.26 2dm8A17 SER 80 HB3 0.03 -0.06 0.12 -0.04 3.93 3.98 2dm8A17 HIS 81 H 0.12 -0.07 0.22 -0.55 8.41 8.14 2dm8A17 HIS 81 HA 0.00 0.28 0.40 -0.75 4.63 4.56 2dm8A17 HIS 81 HB2 -0.00 0.08 0.09 -0.04 3.26 3.39 2dm8A17 HIS 81 HB3 -0.00 -0.17 0.16 -0.04 3.20 3.15 2dm8A17 HIS 81 HD2 -0.00 -0.03 -0.07 -0.04 6.97 6.82 2dm8A17 HIS 81 HE1 -0.02 0.30 0.03 -0.04 7.75 8.01 2dm8A17 GLU 82 H 0.14 0.09 -0.08 -0.55 8.60 8.21 2dm8A17 GLU 82 HA -0.03 0.08 0.37 -0.75 4.29 3.95 2dm8A17 GLU 82 HB2 0.03 -0.09 0.09 -0.04 2.09 2.09 2dm8A17 GLU 82 HB3 0.02 0.08 0.01 -0.04 1.99 2.05 2dm8A17 GLU 82 HG2 0.08 0.07 0.05 -0.04 2.34 2.49 2dm8A17 GLU 82 HG3 0.13 -0.07 0.10 -0.04 2.34 2.45 2dm8A17 GLU 83 H 0.00 0.00 -0.20 -0.55 8.60 7.87 2dm8A17 GLU 83 HA -0.01 0.03 0.35 -0.75 4.29 3.90 2dm8A17 GLU 83 HB2 -0.00 0.05 0.18 -0.04 2.09 2.27 2dm8A17 GLU 83 HB3 -0.01 0.07 0.03 -0.04 1.99 2.04 2dm8A17 GLU 83 HG2 0.01 -0.08 0.10 -0.04 2.34 2.33 2dm8A17 GLU 83 HG3 0.00 0.00 0.10 -0.04 2.34 2.40 2dm8A17 ALA 84 H -0.05 0.70 -0.31 -0.55 8.40 8.20 2dm8A17 ALA 84 HA -0.04 0.01 0.32 -0.75 4.34 3.87 2dm8A17 ALA 84 HB3 -0.07 0.03 -0.10 -0.04 1.41 1.22 2dm8A17 ILE 85 H -0.15 0.56 -0.06 -0.55 8.25 8.06 2dm8A17 ILE 85 HA -0.09 -0.01 0.36 -0.75 4.18 3.68 2dm8A17 ILE 85 HB -0.08 0.11 0.19 -0.04 1.89 2.07 2dm8A17 ILE 85 HG12 -0.45 0.23 -0.04 -0.04 1.49 1.19 2dm8A17 ILE 85 HG13 -0.23 -0.06 -0.04 -0.04 1.21 0.85 2dm8A17 ILE 85 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2dm8A17 ILE 85 HD13 -0.20 -0.01 -0.03 -0.04 0.88 0.59 2dm8A17 THR 86 H -0.04 0.56 -0.09 -0.55 8.28 8.16 2dm8A17 THR 86 HA -0.01 0.03 0.44 -0.75 4.39 4.10 2dm8A17 THR 86 HB -0.01 0.11 0.08 -0.04 4.32 4.46 2dm8A17 THR 86 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.13 2dm8A17 ALA 87 H -0.03 0.54 -0.20 -0.55 8.40 8.17 2dm8A17 ALA 87 HA -0.01 0.04 0.34 -0.75 4.34 3.95 2dm8A17 ALA 87 HB3 -0.02 0.04 0.03 -0.04 1.41 1.43 2dm8A17 LEU 88 H -0.02 0.34 -0.59 -0.55 8.37 7.55 2dm8A17 LEU 88 HA -0.01 0.07 0.54 -0.75 4.35 4.20 2dm8A17 LEU 88 HB2 -0.02 0.21 0.11 -0.04 1.64 1.90 2dm8A17 LEU 88 HB3 -0.01 -0.10 -0.02 -0.04 1.64 1.47 2dm8A17 LEU 88 HG -0.02 0.03 -0.12 -0.04 1.64 1.49 2dm8A17 LEU 88 HD13 -0.03 -0.01 -0.17 -0.04 0.93 0.68 2dm8A17 LEU 88 HD23 -0.01 -0.03 -0.06 -0.04 0.89 0.76 2dm8A17 ARG 89 H -0.01 0.29 -0.21 -0.55 8.46 7.98 2dm8A17 ARG 89 HA 0.00 0.07 0.70 -0.75 4.34 4.36 2dm8A17 ARG 89 HB2 -0.00 0.07 0.18 -0.04 1.90 2.11 2dm8A17 ARG 89 HB3 0.00 -0.03 0.07 -0.04 1.80 1.80 2dm8A17 ARG 89 HG2 0.01 -0.05 0.03 -0.04 1.67 1.61 2dm8A17 ARG 89 HG3 -0.00 0.02 -0.02 -0.04 1.67 1.63 2dm8A17 ARG 89 HD2 -0.00 -0.04 -0.08 -0.04 3.22 3.06 2dm8A17 ARG 89 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.10 2dm8A17 GLN 90 H -0.01 0.46 -0.11 -0.55 8.47 8.27 2dm8A17 GLN 90 HA -0.00 0.09 0.55 -0.75 4.36 4.25 2dm8A17 GLN 90 HB2 -0.01 0.05 0.05 -0.04 2.15 2.21 2dm8A17 GLN 90 HB3 -0.00 -0.04 0.15 -0.04 2.02 2.09 2dm8A17 GLN 90 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.32 2dm8A17 GLN 90 HG3 -0.00 0.05 -0.03 -0.04 2.39 2.37 2dm8A17 GLN 90 HE21 -0.01 0.01 -0.15 -0.04 6.97 6.78 2dm8A17 GLN 90 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.57 2dm8A17 THR 91 H -0.00 0.06 -0.97 -0.55 8.28 6.82 2dm8A17 THR 91 HA -0.00 0.12 0.62 -0.75 4.39 4.37 2dm8A17 THR 91 HB -0.00 -0.03 0.00 -0.04 4.32 4.25 2dm8A17 THR 91 HG23 -0.00 -0.04 0.05 -0.04 1.22 1.18 2dm8A17 PRO 92 HA 0.00 0.09 0.37 -0.51 4.44 4.39 2dm8A17 PRO 92 HB2 0.00 -0.11 0.06 -0.04 2.28 2.19 2dm8A17 PRO 92 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 2dm8A17 PRO 92 HG2 -0.00 0.15 0.03 -0.04 2.03 2.17 2dm8A17 PRO 92 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 2dm8A17 PRO 92 HD2 -0.00 0.03 0.23 -0.04 3.68 3.90 2dm8A17 PRO 92 HD3 -0.00 0.27 0.27 -0.04 3.65 4.14 2dm8A17 GLN 93 H 0.00 0.14 0.13 -0.55 8.47 8.20 2dm8A17 GLN 93 HA 0.01 0.07 0.40 -0.75 4.36 4.08 2dm8A17 GLN 93 HB2 0.00 -0.04 0.14 -0.04 2.15 2.21 2dm8A17 GLN 93 HB3 0.00 0.01 -0.01 -0.04 2.02 1.98 2dm8A17 GLN 93 HG2 0.01 0.10 0.08 -0.04 2.40 2.54 2dm8A17 GLN 93 HG3 0.00 0.00 0.12 -0.04 2.39 2.48 2dm8A17 GLN 93 HE21 0.00 0.04 0.03 -0.04 6.97 7.00 2dm8A17 GLN 93 HE22 0.00 -0.01 0.02 -0.04 7.69 7.66 2dm8A17 LYS 94 H 0.00 0.00 -0.51 -0.55 8.42 7.36 2dm8A17 LYS 94 HA 0.00 0.13 0.69 -0.75 4.32 4.39 2dm8A17 LYS 94 HB2 0.00 -0.03 0.09 -0.04 1.87 1.89 2dm8A17 LYS 94 HB3 0.00 0.01 -0.08 -0.04 1.79 1.68 2dm8A17 LYS 94 HG2 0.00 0.04 -0.13 -0.04 1.46 1.33 2dm8A17 LYS 94 HG3 0.00 -0.08 -0.12 -0.04 1.46 1.22 2dm8A17 LYS 94 HD2 0.00 0.01 -0.06 -0.04 1.69 1.60 2dm8A17 LYS 94 HD3 0.00 0.03 -0.06 -0.04 1.68 1.61 2dm8A17 LYS 94 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2dm8A17 LYS 94 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 2dm8A17 VAL 95 H 0.00 0.61 0.27 -0.55 8.24 8.57 2dm8A17 VAL 95 HA -0.00 0.08 0.73 -0.75 4.13 4.18 2dm8A17 VAL 95 HB 0.00 -0.06 0.18 -0.04 2.12 2.21 2dm8A17 VAL 95 HG13 -0.00 -0.03 -0.03 -0.04 0.97 0.87 2dm8A17 VAL 95 HG23 0.00 0.07 -0.05 -0.04 0.95 0.93 2dm8A17 ARG 96 H -0.01 0.19 0.30 -0.55 8.46 8.39 2dm8A17 ARG 96 HA -0.01 0.45 1.23 -0.75 4.34 5.25 2dm8A17 ARG 96 HB2 -0.01 0.06 -0.09 -0.04 1.90 1.82 2dm8A17 ARG 96 HB3 -0.01 -0.07 0.12 -0.04 1.80 1.80 2dm8A17 ARG 96 HG2 -0.01 0.05 -0.00 -0.04 1.67 1.66 2dm8A17 ARG 96 HG3 -0.01 0.02 -0.08 -0.04 1.67 1.55 2dm8A17 ARG 96 HD2 -0.01 -0.13 -0.22 -0.04 3.22 2.82 2dm8A17 ARG 96 HD3 -0.01 -0.00 -0.55 -0.04 3.22 2.62 2dm8A17 LEU 97 H -0.02 0.59 0.42 -0.55 8.37 8.81 2dm8A17 LEU 97 HA -0.01 0.07 0.75 -0.75 4.35 4.40 2dm8A17 LEU 97 HB2 -0.02 -0.03 -0.03 -0.04 1.64 1.52 2dm8A17 LEU 97 HB3 -0.02 0.10 0.22 -0.04 1.64 1.90 2dm8A17 LEU 97 HG -0.01 0.16 -0.34 -0.04 1.64 1.41 2dm8A17 LEU 97 HD13 -0.01 -0.03 -0.31 -0.04 0.93 0.54 2dm8A17 LEU 97 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 2dm8A17 VAL 98 H -0.02 0.35 0.25 -0.55 8.24 8.27 2dm8A17 VAL 98 HA -0.02 0.30 1.18 -0.75 4.13 4.84 2dm8A17 VAL 98 HB -0.01 -0.20 0.22 -0.04 2.12 2.08 2dm8A17 VAL 98 HG13 -0.02 0.06 -0.14 -0.04 0.97 0.83 2dm8A17 VAL 98 HG23 -0.02 -0.01 -0.24 -0.04 0.95 0.65 2dm8A17 VAL 99 H -0.03 0.42 0.28 -0.55 8.24 8.35 2dm8A17 VAL 99 HA -0.01 0.20 0.86 -0.75 4.13 4.43 2dm8A17 VAL 99 HB -0.10 -0.00 -0.05 -0.04 2.12 1.92 2dm8A17 VAL 99 HG13 -0.07 -0.03 -0.21 -0.04 0.97 0.61 2dm8A17 VAL 99 HG23 -0.12 0.01 -0.06 -0.04 0.95 0.75 2dm8A17 TYR 100 H 0.03 0.27 0.17 -0.55 8.29 8.21 2dm8A17 TYR 100 HA -0.07 0.19 0.83 -0.75 4.56 4.76 2dm8A17 TYR 100 HB2 -0.04 0.00 -0.14 -0.04 3.06 2.84 2dm8A17 TYR 100 HB3 -0.04 0.07 0.12 -0.04 2.98 3.08 2dm8A17 TYR 100 HD2 -0.03 0.08 -0.25 -0.04 7.15 6.91 2dm8A17 TYR 100 HE2 -0.00 0.09 -0.32 -0.04 6.85 6.57 2dm8A17 ARG 101 H -0.26 0.33 -0.03 -0.55 8.46 7.95 2dm8A17 ARG 101 HA -0.43 0.19 0.99 -0.75 4.34 4.33 2dm8A17 ARG 101 HB2 -0.26 -0.05 -0.08 -0.04 1.90 1.46 2dm8A17 ARG 101 HB3 -0.24 -0.01 0.08 -0.04 1.80 1.58 2dm8A17 ARG 101 HG2 -0.27 0.05 -0.11 -0.04 1.67 1.30 2dm8A17 ARG 101 HG3 -0.35 0.06 0.04 -0.04 1.67 1.38 2dm8A17 ARG 101 HD2 -0.19 -0.00 -0.08 -0.04 3.22 2.91 2dm8A17 ARG 101 HD3 -0.13 0.04 -0.06 -0.04 3.22 3.03 2dm8A17 ASP 102 H -0.64 0.22 0.03 -0.55 8.40 7.46 2dm8A17 ASP 102 HA -0.33 -0.01 0.42 -0.75 4.63 3.96 2dm8A17 ASP 102 HB2 -0.19 0.06 0.08 -0.04 2.71 2.61 2dm8A17 ASP 102 HB3 0.05 0.08 0.10 -0.04 2.70 2.88 2dm8A17 GLU 103 H 0.01 0.15 0.16 -0.55 8.60 8.38 2dm8A17 GLU 103 HA 0.07 0.23 0.83 -0.75 4.29 4.66 2dm8A17 GLU 103 HB2 0.04 0.03 0.21 -0.04 2.09 2.33 2dm8A17 GLU 103 HB3 0.00 0.04 0.05 -0.04 1.99 2.03 2dm8A17 GLU 103 HG2 0.03 0.06 0.01 -0.04 2.34 2.40 2dm8A17 GLU 103 HG3 0.04 -0.07 0.12 -0.04 2.34 2.38 2dm8A17 ALA 104 H 0.22 0.20 -0.45 -0.55 8.40 7.82 2dm8A17 ALA 104 HA 0.15 0.18 0.97 -0.75 4.34 4.89 2dm8A17 ALA 104 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 2dm8A17 HIS 105 H 0.19 0.20 0.08 -0.55 8.41 8.33 2dm8A17 HIS 105 HA -0.06 0.04 0.26 -0.75 4.63 4.11 2dm8A17 HIS 105 HB2 -0.22 0.20 -0.01 -0.04 3.26 3.19 2dm8A17 HIS 105 HB3 -0.15 0.01 0.17 -0.04 3.20 3.18 2dm8A17 HIS 105 HD2 -0.07 0.01 -0.01 -0.04 6.97 6.87 2dm8A17 HIS 105 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.68 2dm8A17 TYR 106 H 0.11 -0.06 -0.28 -0.55 8.29 7.51 2dm8A17 TYR 106 HA 0.03 0.23 0.83 -0.75 4.56 4.90 2dm8A17 TYR 106 HB2 0.00 -0.11 -0.15 -0.04 3.06 2.76 2dm8A17 TYR 106 HB3 0.00 0.02 -0.10 -0.04 2.98 2.87 2dm8A17 TYR 106 HD2 -0.01 -0.12 -0.09 -0.04 7.15 6.89 2dm8A17 TYR 106 HE2 -0.02 -0.07 0.00 -0.04 6.85 6.72 2dm8A17 ARG 107 H 0.13 -0.02 0.02 -0.55 8.46 8.03 2dm8A17 ARG 107 HA 0.07 0.14 0.78 -0.75 4.34 4.57 2dm8A17 ARG 107 HB2 0.06 -0.06 0.14 -0.04 1.90 2.00 2dm8A17 ARG 107 HB3 0.04 0.13 0.01 -0.04 1.80 1.95 2dm8A17 ARG 107 HG2 0.05 0.04 0.01 -0.04 1.67 1.74 2dm8A17 ARG 107 HG3 0.07 -0.04 -0.09 -0.04 1.67 1.57 2dm8A17 ARG 107 HD2 0.03 0.03 -0.01 -0.04 3.22 3.23 2dm8A17 ARG 107 HD3 0.04 -0.04 0.03 -0.04 3.22 3.21 2dm8A17 ASP 108 H 0.03 0.14 0.13 -0.55 8.40 8.16 2dm8A17 ASP 108 HA -0.00 0.04 0.33 -0.75 4.63 4.25 2dm8A17 ASP 108 HB2 0.01 0.00 -0.02 -0.04 2.71 2.66 2dm8A17 ASP 108 HB3 0.00 0.00 0.02 -0.04 2.70 2.69 2dm8A17 GLU 109 H -0.01 0.11 0.10 -0.55 8.60 8.26 2dm8A17 GLU 109 HA -0.00 0.16 0.71 -0.75 4.29 4.40 2dm8A17 GLU 109 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 2dm8A17 GLU 109 HB3 -0.01 -0.01 0.19 -0.04 1.99 2.11 2dm8A17 GLU 109 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 2dm8A17 GLU 109 HG3 -0.01 0.00 -0.14 -0.04 2.34 2.16 2dm8A17 GLU 110 H 0.00 0.29 0.11 -0.55 8.60 8.46 2dm8A17 GLU 110 HA -0.00 0.16 0.95 -0.75 4.29 4.64 2dm8A17 GLU 110 HB2 0.00 -0.02 -0.10 -0.04 2.09 1.92 2dm8A17 GLU 110 HB3 0.01 0.01 0.11 -0.04 1.99 2.08 2dm8A17 GLU 110 HG2 0.00 -0.02 -0.04 -0.04 2.34 2.24 2dm8A17 GLU 110 HG3 0.00 0.01 -0.17 -0.04 2.34 2.15 2dm8A17 SER 111 H -0.00 0.27 0.17 -0.55 8.46 8.35 2dm8A17 SER 111 HA 0.00 0.18 0.72 -0.75 4.49 4.63 2dm8A17 SER 111 HB2 0.00 -0.01 -0.28 -0.04 3.95 3.62 2dm8A17 SER 111 HB3 -0.00 -0.00 -0.08 -0.04 3.93 3.81 2dm8A17 GLY 112 H 0.00 0.25 0.16 -0.55 8.43 8.30 2dm8A17 GLY 112 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 2dm8A17 GLY 112 HA3 -0.00 0.11 0.46 -0.51 4.01 4.08 2dm8A17 PRO 113 HA 0.00 0.04 0.45 -0.51 4.44 4.41 2dm8A17 PRO 113 HB2 0.00 0.01 -0.11 -0.04 2.28 2.14 2dm8A17 PRO 113 HB3 -0.00 0.03 0.07 -0.04 2.02 2.08 2dm8A17 PRO 113 HG2 -0.00 0.06 -0.00 -0.04 2.03 2.04 2dm8A17 PRO 113 HG3 -0.00 0.05 0.04 -0.04 2.03 2.07 2dm8A17 PRO 113 HD2 -0.00 0.13 0.19 -0.04 3.68 3.96 2dm8A17 PRO 113 HD3 -0.00 0.12 0.17 -0.04 3.65 3.90 2dm8A17 SER 114 H 0.00 0.02 0.16 -0.55 8.46 8.10 2dm8A17 SER 114 HA 0.00 0.25 0.94 -0.75 4.49 4.93 2dm8A17 SER 114 HB2 0.00 0.01 0.02 -0.04 3.95 3.94 2dm8A17 SER 114 HB3 0.00 0.07 -0.01 -0.04 3.93 3.95 2dm8A17 SER 115 H 0.00 0.13 0.21 -0.55 8.46 8.25 2dm8A17 SER 115 HA 0.00 0.14 0.61 -0.75 4.49 4.49 2dm8A17 SER 115 HB2 0.00 0.12 -0.22 -0.04 3.95 3.81 2dm8A17 SER 115 HB3 0.00 -0.02 -0.01 -0.04 3.93 3.86 2dm8A17 GLY 116 H 0.00 0.19 0.04 -0.55 8.43 8.11 2dm8A17 GLY 116 HA2 0.00 0.06 0.20 -0.51 4.01 3.77 2dm8A17 GLY 116 HA3 0.00 0.10 0.19 -0.51 4.01 3.79