============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 24 1.000 -6.858 22.649 -9.138 -99.200 -91.000 PHE 35 1.000 -2.238 -12.947 -5.339 -99.200 -91.000 TRP 53 1.040 -5.547 4.570 2.266 -99.200 -91.000 TRP6 53 1.020 -3.339 5.076 1.606 -99.200 -91.000 PHE 59 1.000 -6.544 -9.242 -2.828 -99.200 -91.000 PHE 68 1.000 11.171 -18.500 -6.362 -99.200 -91.000 PHE 79 1.000 -11.972 7.363 -5.319 -99.200 -91.000 TYR 108 0.840 7.590 -7.173 1.140 -99.200 -91.000 TYR 131 0.840 2.308 -18.716 1.509 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dmhA8 GLY 1 HA2 -0.01 -0.04 0.12 -0.51 4.01 3.57 2dmhA8 GLY 1 HA3 -0.01 -0.04 0.16 -0.51 4.01 3.61 2dmhA8 SER 2 H -0.01 0.07 0.04 -0.55 8.46 8.01 2dmhA8 SER 2 HA -0.01 0.15 0.73 -0.75 4.49 4.61 2dmhA8 SER 2 HB2 -0.01 -0.01 -0.02 -0.04 3.95 3.87 2dmhA8 SER 2 HB3 -0.01 -0.00 -0.07 -0.04 3.93 3.81 2dmhA8 SER 3 H -0.01 0.12 0.11 -0.55 8.46 8.14 2dmhA8 SER 3 HA -0.00 0.05 0.54 -0.75 4.49 4.32 2dmhA8 SER 3 HB2 -0.00 0.03 0.07 -0.04 3.95 4.00 2dmhA8 SER 3 HB3 -0.00 0.01 0.12 -0.04 3.93 4.02 2dmhA8 GLY 4 H -0.00 0.09 0.12 -0.55 8.43 8.10 2dmhA8 GLY 4 HA2 0.00 -0.06 0.34 -0.51 4.01 3.78 2dmhA8 GLY 4 HA3 0.00 0.12 0.43 -0.51 4.01 4.05 2dmhA8 SER 5 H -0.00 0.04 0.07 -0.55 8.46 8.02 2dmhA8 SER 5 HA -0.01 0.23 0.46 -0.75 4.49 4.43 2dmhA8 SER 5 HB2 -0.01 0.10 0.11 -0.04 3.95 4.11 2dmhA8 SER 5 HB3 -0.01 -0.25 0.20 -0.04 3.93 3.83 2dmhA8 SER 6 H 0.01 0.08 0.08 -0.55 8.46 8.08 2dmhA8 SER 6 HA 0.02 0.02 0.29 -0.75 4.49 4.06 2dmhA8 SER 6 HB2 0.02 0.14 -0.33 -0.04 3.95 3.74 2dmhA8 SER 6 HB3 0.03 -0.19 0.21 -0.04 3.93 3.94 2dmhA8 GLY 7 H 0.00 -0.16 -0.78 -0.55 8.43 6.95 2dmhA8 GLY 7 HA2 -0.01 0.21 0.14 -0.51 4.01 3.83 2dmhA8 GLY 7 HA3 0.05 0.02 0.24 -0.51 4.01 3.80 2dmhA8 MET 8 H -0.00 0.30 0.12 -0.55 8.47 8.34 2dmhA8 MET 8 HA 0.07 0.17 0.73 -0.75 4.52 4.73 2dmhA8 MET 8 HB2 0.03 0.13 0.00 -0.04 2.15 2.27 2dmhA8 MET 8 HB3 0.00 -0.08 -0.06 -0.04 2.03 1.85 2dmhA8 MET 8 HG2 0.01 -0.08 -0.27 -0.04 2.63 2.25 2dmhA8 MET 8 HG3 0.05 0.08 -0.08 -0.04 2.56 2.56 2dmhA8 MET 8 HE3 0.01 0.03 -0.24 -0.04 2.10 1.86 2dmhA8 LEU 9 H 0.08 0.36 0.16 -0.55 8.37 8.42 2dmhA8 LEU 9 HA -0.00 0.26 0.89 -0.75 4.35 4.75 2dmhA8 LEU 9 HB2 -0.19 -0.01 -0.02 -0.04 1.64 1.38 2dmhA8 LEU 9 HB3 -0.22 -0.01 0.04 -0.04 1.64 1.40 2dmhA8 LEU 9 HG -0.16 0.03 -0.42 -0.04 1.64 1.05 2dmhA8 LEU 9 HD13 -0.17 -0.01 -0.15 -0.04 0.93 0.56 2dmhA8 LEU 9 HD23 -0.97 -0.01 -0.19 -0.04 0.89 -0.33 2dmhA8 ARG 10 H 0.00 0.46 0.31 -0.55 8.46 8.68 2dmhA8 ARG 10 HA 0.07 0.29 1.16 -0.75 4.34 5.11 2dmhA8 ARG 10 HB2 0.01 -0.00 0.15 -0.04 1.90 2.02 2dmhA8 ARG 10 HB3 0.02 -0.03 -0.02 -0.04 1.80 1.73 2dmhA8 ARG 10 HG2 0.01 0.09 -0.06 -0.04 1.67 1.67 2dmhA8 ARG 10 HG3 0.01 -0.01 -0.23 -0.04 1.67 1.40 2dmhA8 ARG 10 HD2 -0.00 -0.02 -0.08 -0.04 3.22 3.09 2dmhA8 ARG 10 HD3 0.00 -0.02 -0.12 -0.04 3.22 3.05 2dmhA8 VAL 11 H 0.09 0.60 0.06 -0.55 8.24 8.44 2dmhA8 VAL 11 HA 0.01 0.18 0.91 -0.75 4.13 4.48 2dmhA8 VAL 11 HB 0.11 -0.02 0.03 -0.04 2.12 2.20 2dmhA8 VAL 11 HG13 -0.03 -0.00 -0.27 -0.04 0.97 0.63 2dmhA8 VAL 11 HG23 -0.05 0.01 -0.31 -0.04 0.95 0.56 2dmhA8 ILE 12 H 0.02 0.67 0.14 -0.55 8.25 8.54 2dmhA8 ILE 12 HA 0.02 0.08 0.78 -0.75 4.18 4.30 2dmhA8 ILE 12 HB 0.03 -0.09 0.19 -0.04 1.89 1.98 2dmhA8 ILE 12 HG12 0.02 0.00 -0.03 -0.04 1.49 1.44 2dmhA8 ILE 12 HG13 0.02 -0.03 -0.05 -0.04 1.21 1.11 2dmhA8 ILE 12 HG23 0.04 0.02 -0.18 -0.04 0.93 0.77 2dmhA8 ILE 12 HD13 0.02 0.00 -0.04 -0.04 0.88 0.82 2dmhA8 VAL 13 H 0.02 0.40 0.08 -0.55 8.24 8.20 2dmhA8 VAL 13 HA 0.02 0.17 0.85 -0.75 4.13 4.42 2dmhA8 VAL 13 HB -0.04 -0.07 0.11 -0.04 2.12 2.08 2dmhA8 VAL 13 HG13 -0.30 -0.01 -0.20 -0.04 0.97 0.43 2dmhA8 VAL 13 HG23 -0.15 0.03 -0.20 -0.04 0.95 0.59 2dmhA8 GLU 14 H 0.10 0.35 0.10 -0.55 8.60 8.60 2dmhA8 GLU 14 HA 0.11 0.04 0.42 -0.75 4.29 4.10 2dmhA8 GLU 14 HB2 0.10 0.02 0.21 -0.04 2.09 2.38 2dmhA8 GLU 14 HB3 0.08 0.01 0.03 -0.04 1.99 2.07 2dmhA8 GLU 14 HG2 0.06 0.02 -0.13 -0.04 2.34 2.25 2dmhA8 GLU 14 HG3 0.05 -0.00 -0.08 -0.04 2.34 2.26 2dmhA8 SER 15 H 0.19 0.31 0.25 -0.55 8.46 8.66 2dmhA8 SER 15 HA 0.41 -0.05 0.41 -0.75 4.49 4.50 2dmhA8 SER 15 HB2 -0.05 0.38 0.27 -0.04 3.95 4.51 2dmhA8 SER 15 HB3 0.01 0.03 0.24 -0.04 3.93 4.17 2dmhA8 ALA 16 H -0.02 0.58 0.24 -0.55 8.40 8.66 2dmhA8 ALA 16 HA 0.16 0.14 1.15 -0.75 4.34 5.03 2dmhA8 ALA 16 HB3 0.30 -0.00 -0.02 -0.04 1.41 1.65 2dmhA8 SER 17 H 0.07 0.77 0.41 -0.55 8.46 9.16 2dmhA8 SER 17 HA 0.01 0.11 0.67 -0.75 4.49 4.53 2dmhA8 SER 17 HB2 0.03 -0.01 -0.05 -0.04 3.95 3.87 2dmhA8 SER 17 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 2dmhA8 ASN 18 H 0.01 0.10 0.13 -0.55 8.53 8.23 2dmhA8 ASN 18 HA 0.02 0.01 0.36 -0.75 4.76 4.40 2dmhA8 ASN 18 HB2 0.03 -0.01 0.40 -0.04 2.88 3.25 2dmhA8 ASN 18 HB3 0.02 0.25 0.34 -0.04 2.79 3.36 2dmhA8 ASN 18 HD21 0.03 0.05 -0.29 -0.04 7.03 6.78 2dmhA8 ASN 18 HD22 0.02 -0.01 -0.12 -0.04 7.74 7.59 2dmhA8 ILE 19 H 0.02 -0.00 -0.07 -0.55 8.25 7.65 2dmhA8 ILE 19 HA 0.04 0.18 0.61 -0.75 4.18 4.25 2dmhA8 ILE 19 HB 0.03 -0.04 0.15 -0.04 1.89 1.98 2dmhA8 ILE 19 HG12 0.08 -0.05 -0.19 -0.04 1.49 1.29 2dmhA8 ILE 19 HG13 0.05 0.00 -0.14 -0.04 1.21 1.08 2dmhA8 ILE 19 HG23 0.06 -0.01 -0.26 -0.04 0.93 0.68 2dmhA8 ILE 19 HD13 0.10 -0.04 -0.05 -0.04 0.88 0.85 2dmhA8 PRO 20 HA 0.02 0.02 0.45 -0.51 4.44 4.42 2dmhA8 PRO 20 HB2 0.03 0.03 0.14 -0.04 2.28 2.44 2dmhA8 PRO 20 HB3 0.02 0.10 0.15 -0.04 2.02 2.26 2dmhA8 PRO 20 HG2 0.04 -0.08 0.17 -0.04 2.03 2.13 2dmhA8 PRO 20 HG3 0.03 0.12 0.15 -0.04 2.03 2.29 2dmhA8 PRO 20 HD2 0.05 -0.01 0.13 -0.04 3.68 3.81 2dmhA8 PRO 20 HD3 0.04 0.27 0.11 -0.04 3.65 4.02 2dmhA8 LYS 21 H 0.02 0.14 0.26 -0.55 8.42 8.28 2dmhA8 LYS 21 HA 0.04 0.00 0.36 -0.75 4.32 3.97 2dmhA8 LYS 21 HB2 0.03 0.24 0.26 -0.04 1.87 2.37 2dmhA8 LYS 21 HB3 0.02 -0.03 0.21 -0.04 1.79 1.95 2dmhA8 LYS 21 HG2 0.02 -0.04 0.12 -0.04 1.46 1.52 2dmhA8 LYS 21 HG3 0.02 -0.03 -0.18 -0.04 1.46 1.23 2dmhA8 LYS 21 HD2 0.02 0.07 0.00 -0.04 1.69 1.74 2dmhA8 LYS 21 HD3 0.02 0.03 0.09 -0.04 1.68 1.78 2dmhA8 LYS 21 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 2dmhA8 LYS 21 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 2dmhA8 THR 22 H 0.06 0.14 -0.05 -0.55 8.28 7.88 2dmhA8 THR 22 HA 0.03 0.29 0.84 -0.75 4.39 4.80 2dmhA8 THR 22 HB 0.08 -0.06 0.12 -0.04 4.32 4.42 2dmhA8 THR 22 HG23 0.08 0.02 -0.22 -0.04 1.22 1.06 2dmhA8 LYS 23 H -0.03 0.15 0.10 -0.55 8.42 8.09 2dmhA8 LYS 23 HA -0.05 0.14 0.34 -0.75 4.32 3.99 2dmhA8 LYS 23 HB2 -0.18 0.06 0.01 -0.04 1.87 1.72 2dmhA8 LYS 23 HB3 -0.11 0.03 0.11 -0.04 1.79 1.78 2dmhA8 LYS 23 HG2 -0.22 -0.10 0.12 -0.04 1.46 1.22 2dmhA8 LYS 23 HG3 -0.71 0.04 -0.05 -0.04 1.46 0.71 2dmhA8 LYS 23 HD2 -0.31 0.03 -0.01 -0.04 1.69 1.37 2dmhA8 LYS 23 HD3 -0.16 0.03 0.03 -0.04 1.68 1.53 2dmhA8 LYS 23 HE2 -0.71 -0.01 -0.00 -0.04 2.99 2.22 2dmhA8 LYS 23 HE3 -0.20 0.03 0.00 -0.04 2.99 2.78 2dmhA8 PHE 24 H -0.05 -0.02 -0.19 -0.55 8.34 7.53 2dmhA8 PHE 24 HA 0.01 0.08 0.34 -0.75 4.62 4.30 2dmhA8 PHE 24 HB2 0.01 -0.12 -0.00 -0.04 3.15 3.00 2dmhA8 PHE 24 HB3 0.01 0.05 -0.07 -0.04 3.06 3.00 2dmhA8 PHE 24 HD2 0.01 0.00 0.00 -0.04 7.28 7.25 2dmhA8 PHE 24 HE2 0.01 0.02 -0.01 -0.04 7.38 7.35 2dmhA8 PHE 24 HZ 0.01 0.02 -0.01 -0.04 7.32 7.29 2dmhA8 GLY 25 H 0.16 -0.08 -0.41 -0.55 8.43 7.56 2dmhA8 GLY 25 HA2 0.06 0.15 0.32 -0.51 4.01 4.03 2dmhA8 GLY 25 HA3 0.08 0.05 0.40 -0.51 4.01 4.03 2dmhA8 LYS 26 H 0.07 0.18 -0.02 -0.55 8.42 8.10 2dmhA8 LYS 26 HA 0.05 0.10 0.69 -0.75 4.32 4.40 2dmhA8 LYS 26 HB2 0.02 -0.04 -0.09 -0.04 1.87 1.71 2dmhA8 LYS 26 HB3 0.02 0.04 -0.16 -0.04 1.79 1.65 2dmhA8 LYS 26 HG2 0.02 0.17 -0.06 -0.04 1.46 1.55 2dmhA8 LYS 26 HG3 0.02 -0.11 -0.63 -0.04 1.46 0.71 2dmhA8 LYS 26 HD2 0.00 0.05 -0.13 -0.04 1.69 1.57 2dmhA8 LYS 26 HD3 -0.00 -0.14 -0.13 -0.04 1.68 1.37 2dmhA8 LYS 26 HE2 -0.00 -0.05 0.02 -0.04 2.99 2.91 2dmhA8 LYS 26 HE3 0.01 0.03 0.01 -0.04 2.99 3.00 2dmhA8 PRO 27 HA 0.06 0.02 0.38 -0.51 4.44 4.39 2dmhA8 PRO 27 HB2 0.07 0.01 -0.10 -0.04 2.28 2.23 2dmhA8 PRO 27 HB3 0.08 -0.02 0.03 -0.04 2.02 2.06 2dmhA8 PRO 27 HG2 0.06 0.10 -0.16 -0.04 2.03 1.99 2dmhA8 PRO 27 HG3 0.06 0.20 -0.07 -0.04 2.03 2.18 2dmhA8 PRO 27 HD2 0.05 0.17 0.10 -0.04 3.68 3.96 2dmhA8 PRO 27 HD3 0.07 -0.07 0.06 -0.04 3.65 3.66 2dmhA8 ASP 28 H 0.08 -0.00 0.08 -0.55 8.40 8.01 2dmhA8 ASP 28 HA 0.06 0.45 0.84 -0.75 4.63 5.23 2dmhA8 ASP 28 HB2 0.17 -0.31 0.22 -0.04 2.71 2.75 2dmhA8 ASP 28 HB3 0.11 0.25 0.03 -0.04 2.70 3.05 2dmhA8 PRO 29 HA 0.17 0.02 0.28 -0.51 4.44 4.40 2dmhA8 PRO 29 HB2 0.35 -0.03 -0.12 -0.04 2.28 2.43 2dmhA8 PRO 29 HB3 0.15 0.02 -0.04 -0.04 2.02 2.12 2dmhA8 PRO 29 HG2 0.02 -0.10 0.04 -0.04 2.03 1.95 2dmhA8 PRO 29 HG3 0.02 0.25 0.03 -0.04 2.03 2.30 2dmhA8 PRO 29 HD2 0.03 0.25 0.27 -0.04 3.68 4.19 2dmhA8 PRO 29 HD3 0.05 0.29 -0.03 -0.04 3.65 3.92 2dmhA8 ILE 30 H 0.20 0.19 0.18 -0.55 8.25 8.27 2dmhA8 ILE 30 HA 0.32 0.08 0.60 -0.75 4.18 4.42 2dmhA8 ILE 30 HB 0.16 0.02 -0.17 -0.04 1.89 1.85 2dmhA8 ILE 30 HG12 0.08 0.00 -0.11 -0.04 1.49 1.41 2dmhA8 ILE 30 HG13 -0.07 -0.03 -0.11 -0.04 1.21 0.95 2dmhA8 ILE 30 HG23 0.16 -0.04 0.01 -0.04 0.93 1.01 2dmhA8 ILE 30 HD13 -0.12 0.03 -0.14 -0.04 0.88 0.61 2dmhA8 VAL 31 H -0.53 0.14 0.05 -0.55 8.24 7.34 2dmhA8 VAL 31 HA -0.26 0.17 0.77 -0.75 4.13 4.06 2dmhA8 VAL 31 HB -0.88 -0.07 0.06 -0.04 2.12 1.18 2dmhA8 VAL 31 HG13 -0.30 0.02 -0.19 -0.04 0.97 0.46 2dmhA8 VAL 31 HG23 -1.74 0.02 -0.19 -0.04 0.95 -1.00 2dmhA8 SER 32 H -0.11 0.23 0.18 -0.55 8.46 8.21 2dmhA8 SER 32 HA -0.05 0.14 0.99 -0.75 4.49 4.82 2dmhA8 SER 32 HB2 0.00 -0.02 -0.00 -0.04 3.95 3.89 2dmhA8 SER 32 HB3 -0.01 0.12 0.03 -0.04 3.93 4.03 2dmhA8 VAL 33 H 0.02 0.63 0.27 -0.55 8.24 8.61 2dmhA8 VAL 33 HA -0.02 0.27 1.09 -0.75 4.13 4.72 2dmhA8 VAL 33 HB 0.21 0.17 0.21 -0.04 2.12 2.67 2dmhA8 VAL 33 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 2dmhA8 VAL 33 HG23 -0.03 -0.03 -0.24 -0.04 0.95 0.61 2dmhA8 ILE 34 H -0.02 0.29 0.26 -0.55 8.25 8.23 2dmhA8 ILE 34 HA 0.08 0.41 1.08 -0.75 4.18 5.00 2dmhA8 ILE 34 HB -0.01 -0.02 0.14 -0.04 1.89 1.96 2dmhA8 ILE 34 HG12 0.02 0.00 -0.10 -0.04 1.49 1.36 2dmhA8 ILE 34 HG13 0.05 0.03 -0.18 -0.04 1.21 1.07 2dmhA8 ILE 34 HG23 -0.01 -0.02 -0.19 -0.04 0.93 0.68 2dmhA8 ILE 34 HD13 0.01 -0.01 -0.23 -0.04 0.88 0.61 2dmhA8 PHE 35 H 0.03 0.65 0.21 -0.55 8.34 8.68 2dmhA8 PHE 35 HA -0.18 0.07 0.72 -0.75 4.62 4.48 2dmhA8 PHE 35 HB2 -0.53 0.02 -0.21 -0.04 3.15 2.39 2dmhA8 PHE 35 HB3 -1.10 0.06 -0.04 -0.04 3.06 1.93 2dmhA8 PHE 35 HD2 -0.18 0.12 -0.11 -0.04 7.28 7.07 2dmhA8 PHE 35 HE2 -0.06 -0.00 -0.09 -0.04 7.38 7.19 2dmhA8 PHE 35 HZ -0.05 0.02 -0.06 -0.04 7.32 7.19 2dmhA8 LYS 36 H -0.75 0.16 0.15 -0.55 8.42 7.43 2dmhA8 LYS 36 HA -0.32 0.03 0.34 -0.75 4.32 3.62 2dmhA8 LYS 36 HB2 0.10 0.20 -0.06 -0.04 1.87 2.07 2dmhA8 LYS 36 HB3 -0.03 0.04 0.22 -0.04 1.79 1.98 2dmhA8 LYS 36 HG2 -1.25 -0.13 -0.03 -0.04 1.46 -0.00 2dmhA8 LYS 36 HG3 0.21 0.12 -0.06 -0.04 1.46 1.69 2dmhA8 LYS 36 HD2 -0.17 -0.06 0.05 -0.04 1.69 1.48 2dmhA8 LYS 36 HD3 -0.16 -0.01 0.02 -0.04 1.68 1.50 2dmhA8 LYS 36 HE2 0.03 0.03 0.04 -0.04 2.99 3.05 2dmhA8 LYS 36 HE3 0.13 0.11 0.14 -0.04 2.99 3.33 2dmhA8 ASP 37 H -0.12 0.03 -0.13 -0.55 8.40 7.63 2dmhA8 ASP 37 HA -0.02 -0.03 0.21 -0.75 4.63 4.04 2dmhA8 ASP 37 HB2 -0.02 0.22 -0.15 -0.04 2.71 2.72 2dmhA8 ASP 37 HB3 -0.01 -0.01 0.20 -0.04 2.70 2.85 2dmhA8 GLU 38 H 0.06 -0.01 -0.60 -0.55 8.60 7.50 2dmhA8 GLU 38 HA 0.10 0.13 0.94 -0.75 4.29 4.70 2dmhA8 GLU 38 HB2 0.20 0.16 -0.07 -0.04 2.09 2.34 2dmhA8 GLU 38 HB3 0.52 -0.01 0.17 -0.04 1.99 2.63 2dmhA8 GLU 38 HG2 0.11 -0.05 0.04 -0.04 2.34 2.41 2dmhA8 GLU 38 HG3 0.10 0.04 -0.01 -0.04 2.34 2.42 2dmhA8 LYS 39 H 0.08 0.17 0.10 -0.55 8.42 8.22 2dmhA8 LYS 39 HA 0.12 0.13 0.78 -0.75 4.32 4.59 2dmhA8 LYS 39 HB2 0.05 -0.04 0.03 -0.04 1.87 1.87 2dmhA8 LYS 39 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 2dmhA8 LYS 39 HG2 0.05 -0.00 -0.17 -0.04 1.46 1.29 2dmhA8 LYS 39 HG3 0.05 -0.01 -0.06 -0.04 1.46 1.40 2dmhA8 LYS 39 HD2 0.03 0.01 -0.04 -0.04 1.69 1.64 2dmhA8 LYS 39 HD3 0.03 0.00 -0.07 -0.04 1.68 1.60 2dmhA8 LYS 39 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.88 2dmhA8 LYS 39 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 2dmhA8 LYS 40 H 0.14 0.52 0.31 -0.55 8.42 8.83 2dmhA8 LYS 40 HA 0.02 0.05 0.73 -0.75 4.32 4.37 2dmhA8 LYS 40 HB2 0.16 0.06 0.06 -0.04 1.87 2.11 2dmhA8 LYS 40 HB3 -0.06 -0.01 0.03 -0.04 1.79 1.71 2dmhA8 LYS 40 HG2 -0.07 0.00 0.16 -0.04 1.46 1.51 2dmhA8 LYS 40 HG3 -0.03 0.01 -0.45 -0.04 1.46 0.95 2dmhA8 LYS 40 HD2 -0.81 0.03 0.04 -0.04 1.69 0.91 2dmhA8 LYS 40 HD3 -0.27 -0.05 0.06 -0.04 1.68 1.39 2dmhA8 LYS 40 HE2 -0.21 -0.02 -0.02 -0.04 2.99 2.69 2dmhA8 LYS 40 HE3 -0.47 0.08 0.09 -0.04 2.99 2.65 2dmhA8 LYS 41 H -0.00 0.19 0.21 -0.55 8.42 8.25 2dmhA8 LYS 41 HA -0.07 0.17 1.12 -0.75 4.32 4.78 2dmhA8 LYS 41 HB2 -0.06 0.05 0.14 -0.04 1.87 1.96 2dmhA8 LYS 41 HB3 -0.02 -0.12 0.09 -0.04 1.79 1.70 2dmhA8 LYS 41 HG2 0.03 -0.10 -0.00 -0.04 1.46 1.35 2dmhA8 LYS 41 HG3 0.01 0.06 0.00 -0.04 1.46 1.49 2dmhA8 LYS 41 HD2 0.10 0.03 -0.06 -0.04 1.69 1.73 2dmhA8 LYS 41 HD3 0.09 -0.03 -0.07 -0.04 1.68 1.63 2dmhA8 LYS 41 HE2 0.11 -0.02 -0.02 -0.04 2.99 3.02 2dmhA8 LYS 41 HE3 0.23 0.01 -0.02 -0.04 2.99 3.18 2dmhA8 THR 42 H -0.25 0.39 0.25 -0.55 8.28 8.12 2dmhA8 THR 42 HA -0.09 0.17 0.66 -0.75 4.39 4.37 2dmhA8 THR 42 HB -0.11 -0.05 0.16 -0.04 4.32 4.28 2dmhA8 THR 42 HG23 -0.42 -0.01 -0.06 -0.04 1.22 0.68 2dmhA8 LYS 43 H 0.15 0.12 0.13 -0.55 8.42 8.27 2dmhA8 LYS 43 HA -0.05 0.07 0.62 -0.75 4.32 4.21 2dmhA8 LYS 43 HB2 0.01 0.06 0.06 -0.04 1.87 1.96 2dmhA8 LYS 43 HB3 0.04 -0.01 0.13 -0.04 1.79 1.90 2dmhA8 LYS 43 HG2 0.28 -0.10 0.19 -0.04 1.46 1.79 2dmhA8 LYS 43 HG3 0.12 0.07 0.03 -0.04 1.46 1.63 2dmhA8 LYS 43 HD2 0.03 -0.01 0.05 -0.04 1.69 1.71 2dmhA8 LYS 43 HD3 0.07 -0.01 0.08 -0.04 1.68 1.78 2dmhA8 LYS 43 HE2 -0.01 -0.01 0.06 -0.04 2.99 2.99 2dmhA8 LYS 43 HE3 0.01 -0.03 0.06 -0.04 2.99 2.98 2dmhA8 LYS 44 H -0.30 0.12 0.18 -0.55 8.42 7.86 2dmhA8 LYS 44 HA 0.03 0.07 0.36 -0.75 4.32 4.03 2dmhA8 LYS 44 HB2 -0.36 0.02 0.01 -0.04 1.87 1.50 2dmhA8 LYS 44 HB3 -1.38 -0.00 0.12 -0.04 1.79 0.49 2dmhA8 LYS 44 HG2 -0.40 -0.01 -0.06 -0.04 1.46 0.95 2dmhA8 LYS 44 HG3 -0.20 -0.04 -0.06 -0.04 1.46 1.12 2dmhA8 LYS 44 HD2 -0.03 0.05 -1.02 -0.04 1.69 0.66 2dmhA8 LYS 44 HD3 0.09 -0.04 -0.23 -0.04 1.68 1.46 2dmhA8 LYS 44 HE2 0.13 -0.02 -0.13 -0.04 2.99 2.94 2dmhA8 LYS 44 HE3 0.01 -0.00 -0.15 -0.04 2.99 2.81 2dmhA8 VAL 45 H 0.09 0.38 0.20 -0.55 8.24 8.36 2dmhA8 VAL 45 HA -0.08 0.12 0.89 -0.75 4.13 4.30 2dmhA8 VAL 45 HB -0.17 0.04 0.13 -0.04 2.12 2.08 2dmhA8 VAL 45 HG13 -0.20 0.03 -0.05 -0.04 0.97 0.71 2dmhA8 VAL 45 HG23 -0.56 -0.03 -0.08 -0.04 0.95 0.24 2dmhA8 ASP 46 H -0.05 0.10 0.10 -0.55 8.40 8.00 2dmhA8 ASP 46 HA 0.00 0.01 0.31 -0.75 4.63 4.20 2dmhA8 ASP 46 HB2 -0.01 -0.05 0.10 -0.04 2.71 2.71 2dmhA8 ASP 46 HB3 -0.02 0.01 0.10 -0.04 2.70 2.75 2dmhA8 ASN 47 H -0.00 0.02 0.08 -0.55 8.53 8.08 2dmhA8 ASN 47 HA 0.01 0.23 0.19 -0.75 4.76 4.43 2dmhA8 ASN 47 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 2dmhA8 ASN 47 HB3 0.00 -0.06 0.17 -0.04 2.79 2.86 2dmhA8 ASN 47 HD21 -0.01 -0.04 0.09 -0.04 7.03 7.02 2dmhA8 ASN 47 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 2dmhA8 GLU 48 H -0.01 0.43 0.13 -0.55 8.60 8.61 2dmhA8 GLU 48 HA -0.03 -0.05 0.51 -0.75 4.29 3.97 2dmhA8 GLU 48 HB2 -0.06 0.09 -0.14 -0.04 2.09 1.94 2dmhA8 GLU 48 HB3 -0.09 0.12 -0.15 -0.04 1.99 1.82 2dmhA8 GLU 48 HG2 -0.12 0.04 -0.26 -0.04 2.34 1.95 2dmhA8 GLU 48 HG3 -0.10 -0.12 -0.81 -0.04 2.34 1.27 2dmhA8 LEU 49 H -0.02 0.12 0.10 -0.55 8.37 8.02 2dmhA8 LEU 49 HA 0.00 0.13 0.49 -0.75 4.35 4.23 2dmhA8 LEU 49 HB2 -0.01 -0.03 0.20 -0.04 1.64 1.76 2dmhA8 LEU 49 HB3 -0.00 -0.10 0.06 -0.04 1.64 1.56 2dmhA8 LEU 49 HG 0.01 0.28 0.13 -0.04 1.64 2.02 2dmhA8 LEU 49 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.88 2dmhA8 LEU 49 HD23 0.01 -0.01 0.08 -0.04 0.89 0.93 2dmhA8 ASN 50 H -0.05 0.03 -0.03 -0.55 8.53 7.94 2dmhA8 ASN 50 HA -0.05 0.28 0.90 -0.75 4.76 5.13 2dmhA8 ASN 50 HB2 -0.06 -0.03 0.26 -0.04 2.88 3.01 2dmhA8 ASN 50 HB3 -0.04 0.16 0.25 -0.04 2.79 3.12 2dmhA8 ASN 50 HD21 -0.01 -0.01 0.06 -0.04 7.03 7.03 2dmhA8 ASN 50 HD22 -0.02 0.05 0.08 -0.04 7.74 7.81 2dmhA8 PRO 51 HA -0.38 0.07 0.37 -0.51 4.44 3.98 2dmhA8 PRO 51 HB2 -1.64 -0.03 -0.11 -0.04 2.28 0.46 2dmhA8 PRO 51 HB3 -0.44 0.13 0.01 -0.04 2.02 1.68 2dmhA8 PRO 51 HG2 -0.59 -0.15 -0.01 -0.04 2.03 1.23 2dmhA8 PRO 51 HG3 -0.08 0.03 -0.07 -0.04 2.03 1.87 2dmhA8 PRO 51 HD2 -0.08 0.09 0.09 -0.04 3.68 3.75 2dmhA8 PRO 51 HD3 -0.09 0.34 -0.43 -0.04 3.65 3.42 2dmhA8 VAL 52 H -0.55 0.20 0.10 -0.55 8.24 7.43 2dmhA8 VAL 52 HA -0.28 0.10 1.03 -0.75 4.13 4.23 2dmhA8 VAL 52 HB -0.17 -0.02 0.16 -0.04 2.12 2.05 2dmhA8 VAL 52 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.78 2dmhA8 VAL 52 HG23 -0.12 0.03 -0.13 -0.04 0.95 0.69 2dmhA8 TRP 53 H 0.07 0.19 0.16 -0.55 7.97 7.84 2dmhA8 TRP 53 HA -0.02 0.16 0.76 -0.75 4.62 4.77 2dmhA8 TRP 53 HB2 -0.01 0.19 0.12 -0.04 3.23 3.49 2dmhA8 TRP 53 HB3 -0.02 -0.10 0.09 -0.04 3.23 3.17 2dmhA8 TRP 53 HD1 -0.05 0.04 0.02 -0.04 7.22 7.20 2dmhA8 TRP 53 HE1 -0.05 0.09 -0.19 -0.04 10.20 10.00 2dmhA8 TRP 53 HE3 0.00 0.08 -0.29 -0.04 7.59 7.34 2dmhA8 TRP 53 HZ2 -0.01 0.03 -0.48 -0.04 7.44 6.94 2dmhA8 TRP 53 HZ3 0.01 -0.03 -0.32 -0.04 7.13 6.75 2dmhA8 TRP 53 HH2 0.01 0.02 -0.22 -0.04 7.19 6.96 2dmhA8 ASN 54 H 0.24 0.58 0.39 -0.55 8.53 9.19 2dmhA8 ASN 54 HA 0.10 -0.03 0.38 -0.75 4.76 4.46 2dmhA8 ASN 54 HB2 0.05 0.11 -0.22 -0.04 2.88 2.77 2dmhA8 ASN 54 HB3 0.04 -0.06 0.19 -0.04 2.79 2.92 2dmhA8 ASN 54 HD21 0.00 0.01 -0.08 -0.04 7.03 6.93 2dmhA8 ASN 54 HD22 -0.00 -0.04 -0.05 -0.04 7.74 7.61 2dmhA8 GLU 55 H 0.17 0.07 -0.45 -0.55 8.60 7.85 2dmhA8 GLU 55 HA 0.05 0.21 0.78 -0.75 4.29 4.58 2dmhA8 GLU 55 HB2 0.04 -0.00 0.13 -0.04 2.09 2.22 2dmhA8 GLU 55 HB3 0.12 0.09 0.01 -0.04 1.99 2.17 2dmhA8 GLU 55 HG2 0.03 -0.06 -0.07 -0.04 2.34 2.19 2dmhA8 GLU 55 HG3 0.00 0.02 -0.46 -0.04 2.34 1.86 2dmhA8 ILE 56 H 0.01 0.23 0.13 -0.55 8.25 8.07 2dmhA8 ILE 56 HA 0.01 0.07 0.87 -0.75 4.18 4.38 2dmhA8 ILE 56 HB 0.00 -0.00 0.03 -0.04 1.89 1.88 2dmhA8 ILE 56 HG12 0.02 0.03 -0.20 -0.04 1.49 1.29 2dmhA8 ILE 56 HG13 0.02 -0.05 -0.51 -0.04 1.21 0.63 2dmhA8 ILE 56 HG23 0.00 -0.01 -0.17 -0.04 0.93 0.71 2dmhA8 ILE 56 HD13 0.01 0.00 -0.09 -0.04 0.88 0.76 2dmhA8 LEU 57 H 0.01 0.34 -0.04 -0.55 8.37 8.13 2dmhA8 LEU 57 HA -0.07 0.20 0.94 -0.75 4.35 4.66 2dmhA8 LEU 57 HB2 0.09 0.02 0.11 -0.04 1.64 1.82 2dmhA8 LEU 57 HB3 -0.03 0.06 0.05 -0.04 1.64 1.68 2dmhA8 LEU 57 HG -0.03 -0.15 -0.31 -0.04 1.64 1.12 2dmhA8 LEU 57 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.75 2dmhA8 LEU 57 HD23 -0.07 0.01 -0.19 -0.04 0.89 0.60 2dmhA8 GLU 58 H -0.25 0.24 0.21 -0.55 8.60 8.26 2dmhA8 GLU 58 HA 0.06 0.30 1.00 -0.75 4.29 4.90 2dmhA8 GLU 58 HB2 -0.09 -0.01 -0.09 -0.04 2.09 1.86 2dmhA8 GLU 58 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.96 2dmhA8 GLU 58 HG2 -0.03 0.02 -0.19 -0.04 2.34 2.11 2dmhA8 GLU 58 HG3 -0.02 0.05 -0.82 -0.04 2.34 1.50 2dmhA8 PHE 59 H 0.14 0.39 0.24 -0.55 8.34 8.56 2dmhA8 PHE 59 HA 0.04 0.11 0.76 -0.75 4.62 4.78 2dmhA8 PHE 59 HB2 -0.02 -0.08 -0.00 -0.04 3.15 3.01 2dmhA8 PHE 59 HB3 0.17 0.10 0.00 -0.04 3.06 3.29 2dmhA8 PHE 59 HD2 0.03 0.06 -0.21 -0.04 7.28 7.12 2dmhA8 PHE 59 HE2 0.01 0.06 -0.11 -0.04 7.38 7.31 2dmhA8 PHE 59 HZ 0.01 0.08 -0.06 -0.04 7.32 7.31 2dmhA8 ASP 60 H 0.17 0.16 0.17 -0.55 8.40 8.35 2dmhA8 ASP 60 HA 0.09 0.18 0.77 -0.75 4.63 4.91 2dmhA8 ASP 60 HB2 0.06 -0.01 0.13 -0.04 2.71 2.85 2dmhA8 ASP 60 HB3 0.08 0.03 0.08 -0.04 2.70 2.85 2dmhA8 LEU 61 H 0.09 0.47 0.36 -0.55 8.37 8.74 2dmhA8 LEU 61 HA 0.16 0.16 0.85 -0.75 4.35 4.77 2dmhA8 LEU 61 HB2 0.09 0.30 0.11 -0.04 1.64 2.10 2dmhA8 LEU 61 HB3 0.12 0.24 0.05 -0.04 1.64 2.01 2dmhA8 LEU 61 HG 0.13 -0.08 -0.35 -0.04 1.64 1.30 2dmhA8 LEU 61 HD13 0.15 -0.06 -0.17 -0.04 0.93 0.81 2dmhA8 LEU 61 HD23 0.28 0.00 -0.14 -0.04 0.89 1.00 2dmhA8 ARG 62 H 0.06 0.11 0.22 -0.55 8.46 8.30 2dmhA8 ARG 62 HA 0.04 0.00 0.38 -0.75 4.34 4.00 2dmhA8 ARG 62 HB2 0.04 0.14 0.13 -0.04 1.90 2.16 2dmhA8 ARG 62 HB3 0.03 -0.03 0.17 -0.04 1.80 1.92 2dmhA8 ARG 62 HG2 0.05 -0.04 -0.10 -0.04 1.67 1.53 2dmhA8 ARG 62 HG3 0.05 0.10 -0.45 -0.04 1.67 1.32 2dmhA8 ARG 62 HD2 0.03 -0.02 0.00 -0.04 3.22 3.18 2dmhA8 ARG 62 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.17 2dmhA8 GLY 63 H 0.05 0.75 -0.12 -0.55 8.43 8.56 2dmhA8 GLY 63 HA2 0.04 -0.16 0.12 -0.51 4.01 3.50 2dmhA8 GLY 63 HA3 0.03 0.08 0.46 -0.51 4.01 4.07 2dmhA8 ILE 64 H 0.06 0.48 -0.78 -0.55 8.25 7.46 2dmhA8 ILE 64 HA 0.05 0.07 0.62 -0.75 4.18 4.17 2dmhA8 ILE 64 HB 0.07 0.12 0.23 -0.04 1.89 2.27 2dmhA8 ILE 64 HG12 0.04 0.14 -0.03 -0.04 1.49 1.59 2dmhA8 ILE 64 HG13 0.03 -0.09 0.04 -0.04 1.21 1.14 2dmhA8 ILE 64 HG23 0.04 -0.03 -0.03 -0.04 0.93 0.87 2dmhA8 ILE 64 HD13 0.02 -0.03 -0.03 -0.04 0.88 0.81 2dmhA8 PRO 65 HA 0.20 0.05 0.34 -0.51 4.44 4.52 2dmhA8 PRO 65 HB2 0.08 0.07 0.10 -0.04 2.28 2.48 2dmhA8 PRO 65 HB3 0.13 0.04 0.13 -0.04 2.02 2.29 2dmhA8 PRO 65 HG2 0.05 -0.03 -0.03 -0.04 2.03 1.98 2dmhA8 PRO 65 HG3 0.06 0.03 0.08 -0.04 2.03 2.16 2dmhA8 PRO 65 HD2 0.05 0.02 0.24 -0.04 3.68 3.95 2dmhA8 PRO 65 HD3 0.06 0.40 0.32 -0.04 3.65 4.40 2dmhA8 LEU 66 H -0.03 0.14 0.14 -0.55 8.37 8.07 2dmhA8 LEU 66 HA 0.03 0.16 0.81 -0.75 4.35 4.59 2dmhA8 LEU 66 HB2 -0.59 -0.01 0.05 -0.04 1.64 1.04 2dmhA8 LEU 66 HB3 -0.19 0.05 0.00 -0.04 1.64 1.47 2dmhA8 LEU 66 HG 0.05 0.00 -0.13 -0.04 1.64 1.52 2dmhA8 LEU 66 HD13 -0.17 0.00 -0.10 -0.04 0.93 0.62 2dmhA8 LEU 66 HD23 0.18 0.03 -0.11 -0.04 0.89 0.95 2dmhA8 ASP 67 H -0.01 0.13 0.18 -0.55 8.40 8.16 2dmhA8 ASP 67 HA 0.03 0.27 0.83 -0.75 4.63 5.00 2dmhA8 ASP 67 HB2 0.10 0.01 0.14 -0.04 2.71 2.92 2dmhA8 ASP 67 HB3 0.04 0.14 -0.17 -0.04 2.70 2.67 2dmhA8 PHE 68 H 0.39 0.21 0.15 -0.55 8.34 8.54 2dmhA8 PHE 68 HA -0.03 0.08 0.41 -0.75 4.62 4.32 2dmhA8 PHE 68 HB2 -0.02 -0.03 0.13 -0.04 3.15 3.19 2dmhA8 PHE 68 HB3 -0.01 0.04 0.02 -0.04 3.06 3.07 2dmhA8 PHE 68 HD2 -0.02 -0.05 0.07 -0.04 7.28 7.24 2dmhA8 PHE 68 HE2 -0.01 0.01 0.01 -0.04 7.38 7.35 2dmhA8 PHE 68 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 2dmhA8 SER 69 H 0.12 0.01 -0.25 -0.55 8.46 7.78 2dmhA8 SER 69 HA 0.05 0.12 0.43 -0.75 4.49 4.33 2dmhA8 SER 69 HB2 0.03 -0.01 0.05 -0.04 3.95 3.98 2dmhA8 SER 69 HB3 0.02 -0.01 -0.03 -0.04 3.93 3.87 2dmhA8 SER 70 H 0.02 0.03 -0.45 -0.55 8.46 7.52 2dmhA8 SER 70 HA 0.01 0.04 0.49 -0.75 4.49 4.27 2dmhA8 SER 70 HB2 0.02 0.16 0.20 -0.04 3.95 4.28 2dmhA8 SER 70 HB3 0.21 0.06 0.04 -0.04 3.93 4.19 2dmhA8 SER 71 H 0.07 0.24 0.30 -0.55 8.46 8.52 2dmhA8 SER 71 HA -0.02 -0.06 0.81 -0.75 4.49 4.47 2dmhA8 SER 71 HB2 -0.01 0.03 -0.08 -0.04 3.95 3.85 2dmhA8 SER 71 HB3 -0.04 -0.00 -0.13 -0.04 3.93 3.72 2dmhA8 LEU 72 H -0.08 0.65 0.30 -0.55 8.37 8.69 2dmhA8 LEU 72 HA 0.01 0.26 0.97 -0.75 4.35 4.84 2dmhA8 LEU 72 HB2 -0.16 0.01 0.03 -0.04 1.64 1.48 2dmhA8 LEU 72 HB3 -0.14 -0.08 0.04 -0.04 1.64 1.43 2dmhA8 LEU 72 HG -0.11 -0.01 -0.02 -0.04 1.64 1.45 2dmhA8 LEU 72 HD13 -0.30 0.04 -0.11 -0.04 0.93 0.51 2dmhA8 LEU 72 HD23 -0.14 0.00 -0.13 -0.04 0.89 0.58 2dmhA8 GLY 73 H -0.04 0.27 0.25 -0.55 8.43 8.36 2dmhA8 GLY 73 HA2 -0.04 0.14 1.05 -0.51 4.01 4.65 2dmhA8 GLY 73 HA3 -0.03 0.02 0.36 -0.51 4.01 3.85 2dmhA8 ILE 74 H -0.05 0.64 0.32 -0.55 8.25 8.61 2dmhA8 ILE 74 HA -0.06 0.44 1.09 -0.75 4.18 4.91 2dmhA8 ILE 74 HB -0.05 0.11 0.23 -0.04 1.89 2.14 2dmhA8 ILE 74 HG12 -0.08 -0.05 -0.17 -0.04 1.49 1.15 2dmhA8 ILE 74 HG13 -0.07 -0.02 -0.13 -0.04 1.21 0.94 2dmhA8 ILE 74 HG23 -0.06 -0.02 -0.21 -0.04 0.93 0.60 2dmhA8 ILE 74 HD13 -0.08 0.03 -0.24 -0.04 0.88 0.54 2dmhA8 ILE 75 H -0.04 0.40 0.23 -0.55 8.25 8.30 2dmhA8 ILE 75 HA -0.01 0.14 1.11 -0.75 4.18 4.67 2dmhA8 ILE 75 HB -0.00 -0.01 0.12 -0.04 1.89 1.96 2dmhA8 ILE 75 HG12 -0.01 0.01 -0.17 -0.04 1.49 1.29 2dmhA8 ILE 75 HG13 -0.02 -0.06 -0.38 -0.04 1.21 0.71 2dmhA8 ILE 75 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 2dmhA8 ILE 75 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.75 2dmhA8 VAL 76 H 0.01 0.71 0.39 -0.55 8.24 8.80 2dmhA8 VAL 76 HA 0.02 0.44 1.03 -0.75 4.13 4.86 2dmhA8 VAL 76 HB 0.05 0.04 0.16 -0.04 2.12 2.33 2dmhA8 VAL 76 HG13 0.12 -0.02 -0.17 -0.04 0.97 0.86 2dmhA8 VAL 76 HG23 0.01 -0.04 -0.20 -0.04 0.95 0.69 2dmhA8 LYS 77 H 0.07 0.43 0.29 -0.55 8.42 8.66 2dmhA8 LYS 77 HA 0.06 -0.08 0.85 -0.75 4.32 4.40 2dmhA8 LYS 77 HB2 0.06 0.06 -0.08 -0.04 1.87 1.86 2dmhA8 LYS 77 HB3 0.05 0.14 0.05 -0.04 1.79 1.99 2dmhA8 LYS 77 HG2 0.03 -0.03 0.11 -0.04 1.46 1.53 2dmhA8 LYS 77 HG3 0.03 -0.04 -0.75 -0.04 1.46 0.67 2dmhA8 LYS 77 HD2 0.02 -0.05 -0.08 -0.04 1.69 1.53 2dmhA8 LYS 77 HD3 0.03 -0.00 -0.16 -0.04 1.68 1.51 2dmhA8 LYS 77 HE2 0.03 0.09 0.02 -0.04 2.99 3.09 2dmhA8 LYS 77 HE3 0.02 0.10 0.10 -0.04 2.99 3.17 2dmhA8 ASP 78 H 0.07 0.10 0.05 -0.55 8.40 8.06 2dmhA8 ASP 78 HA 0.13 0.28 0.41 -0.75 4.63 4.70 2dmhA8 ASP 78 HB2 0.07 0.01 0.03 -0.04 2.71 2.79 2dmhA8 ASP 78 HB3 0.06 0.08 0.11 -0.04 2.70 2.91 2dmhA8 PHE 79 H 0.25 0.79 0.31 -0.55 8.34 9.14 2dmhA8 PHE 79 HA 0.04 0.05 0.20 -0.75 4.62 4.16 2dmhA8 PHE 79 HB2 0.07 0.08 0.05 -0.04 3.15 3.31 2dmhA8 PHE 79 HB3 0.04 -0.10 0.04 -0.04 3.06 3.01 2dmhA8 PHE 79 HD2 0.03 -0.00 -0.07 -0.04 7.28 7.19 2dmhA8 PHE 79 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 2dmhA8 PHE 79 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 2dmhA8 GLU 80 H 0.13 0.00 -0.22 -0.55 8.60 7.97 2dmhA8 GLU 80 HA -0.08 0.03 0.28 -0.75 4.29 3.77 2dmhA8 GLU 80 HB2 0.03 -0.10 0.05 -0.04 2.09 2.03 2dmhA8 GLU 80 HB3 -0.02 0.04 -0.04 -0.04 1.99 1.93 2dmhA8 GLU 80 HG2 0.01 0.05 0.02 -0.04 2.34 2.37 2dmhA8 GLU 80 HG3 0.06 -0.03 0.04 -0.04 2.34 2.36 2dmhA8 THR 81 H -0.00 -0.01 -0.18 -0.55 8.28 7.54 2dmhA8 THR 81 HA -0.04 0.04 0.58 -0.75 4.39 4.21 2dmhA8 THR 81 HB 0.00 -0.06 -0.03 -0.04 4.32 4.20 2dmhA8 THR 81 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 2dmhA8 ILE 82 H -0.07 0.11 0.11 -0.55 8.25 7.85 2dmhA8 ILE 82 HA -0.02 0.22 0.70 -0.75 4.18 4.32 2dmhA8 ILE 82 HB -0.08 -0.13 0.19 -0.04 1.89 1.83 2dmhA8 ILE 82 HG12 -0.10 -0.03 -0.07 -0.04 1.49 1.25 2dmhA8 ILE 82 HG13 -0.21 0.32 -0.11 -0.04 1.21 1.17 2dmhA8 ILE 82 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2dmhA8 ILE 82 HD13 -0.24 -0.03 0.01 -0.04 0.88 0.58 2dmhA8 GLY 83 H -0.04 0.10 0.08 -0.55 8.43 8.03 2dmhA8 GLY 83 HA2 -0.01 0.14 0.60 -0.51 4.01 4.23 2dmhA8 GLY 83 HA3 -0.01 -0.00 0.39 -0.51 4.01 3.87 2dmhA8 GLN 84 H -0.00 0.59 0.12 -0.55 8.47 8.63 2dmhA8 GLN 84 HA 0.00 0.05 0.40 -0.75 4.36 4.06 2dmhA8 GLN 84 HB2 -0.00 0.13 -0.35 -0.04 2.15 1.88 2dmhA8 GLN 84 HB3 0.00 0.01 -0.35 -0.04 2.02 1.65 2dmhA8 GLN 84 HG2 0.01 -0.01 -0.08 -0.04 2.40 2.28 2dmhA8 GLN 84 HG3 0.01 -0.00 -0.06 -0.04 2.39 2.30 2dmhA8 GLN 84 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2dmhA8 GLN 84 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 2dmhA8 ASN 85 H 0.01 0.13 0.06 -0.55 8.53 8.19 2dmhA8 ASN 85 HA 0.01 0.06 0.43 -0.75 4.76 4.51 2dmhA8 ASN 85 HB2 0.01 -0.00 0.23 -0.04 2.88 3.07 2dmhA8 ASN 85 HB3 0.01 0.02 0.09 -0.04 2.79 2.87 2dmhA8 ASN 85 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 2dmhA8 ASN 85 HD22 0.00 0.01 0.00 -0.04 7.74 7.72 2dmhA8 LYS 86 H 0.01 0.50 0.41 -0.55 8.42 8.79 2dmhA8 LYS 86 HA 0.02 0.02 0.54 -0.75 4.32 4.15 2dmhA8 LYS 86 HB2 0.02 -0.01 -0.53 -0.04 1.87 1.32 2dmhA8 LYS 86 HB3 0.03 0.08 -0.09 -0.04 1.79 1.77 2dmhA8 LYS 86 HG2 0.03 0.03 0.11 -0.04 1.46 1.59 2dmhA8 LYS 86 HG3 0.04 -0.05 -0.04 -0.04 1.46 1.37 2dmhA8 LYS 86 HD2 0.05 -0.06 -0.06 -0.04 1.69 1.57 2dmhA8 LYS 86 HD3 0.04 0.04 -0.27 -0.04 1.68 1.45 2dmhA8 LYS 86 HE2 0.04 0.05 -0.06 -0.04 2.99 2.97 2dmhA8 LYS 86 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 2dmhA8 LEU 87 H 0.03 0.24 0.12 -0.55 8.37 8.21 2dmhA8 LEU 87 HA 0.03 0.08 0.65 -0.75 4.35 4.35 2dmhA8 LEU 87 HB2 0.02 0.12 -0.26 -0.04 1.64 1.48 2dmhA8 LEU 87 HB3 0.02 -0.16 0.04 -0.04 1.64 1.50 2dmhA8 LEU 87 HG 0.02 0.07 0.04 -0.04 1.64 1.73 2dmhA8 LEU 87 HD13 0.01 0.00 -0.06 -0.04 0.93 0.85 2dmhA8 LEU 87 HD23 0.02 0.00 -0.30 -0.04 0.89 0.57 2dmhA8 ILE 88 H 0.04 0.24 0.32 -0.55 8.25 8.31 2dmhA8 ILE 88 HA 0.04 0.13 0.67 -0.75 4.18 4.26 2dmhA8 ILE 88 HB 0.06 0.24 0.05 -0.04 1.89 2.20 2dmhA8 ILE 88 HG12 0.06 0.09 -0.06 -0.04 1.49 1.54 2dmhA8 ILE 88 HG13 0.06 -0.19 0.05 -0.04 1.21 1.09 2dmhA8 ILE 88 HG23 0.06 0.01 -0.08 -0.04 0.93 0.87 2dmhA8 ILE 88 HD13 0.09 -0.00 -0.37 -0.04 0.88 0.56 2dmhA8 GLY 89 H 0.03 0.50 0.25 -0.55 8.43 8.66 2dmhA8 GLY 89 HA2 0.02 0.06 0.02 -0.51 4.01 3.59 2dmhA8 GLY 89 HA3 0.03 0.05 0.29 -0.51 4.01 3.86 2dmhA8 THR 90 H 0.01 0.47 0.36 -0.55 8.28 8.58 2dmhA8 THR 90 HA 0.00 0.19 1.16 -0.75 4.39 4.99 2dmhA8 THR 90 HB -0.01 -0.02 0.14 -0.04 4.32 4.39 2dmhA8 THR 90 HG23 0.01 -0.05 -0.25 -0.04 1.22 0.89 2dmhA8 ALA 91 H -0.02 0.52 0.31 -0.55 8.40 8.66 2dmhA8 ALA 91 HA -0.01 0.03 0.54 -0.75 4.34 4.15 2dmhA8 ALA 91 HB3 -0.01 0.02 -0.16 -0.04 1.41 1.22 2dmhA8 THR 92 H -0.03 0.20 0.19 -0.55 8.28 8.09 2dmhA8 THR 92 HA -0.06 0.23 1.14 -0.75 4.39 4.95 2dmhA8 THR 92 HB -0.03 -0.02 0.12 -0.04 4.32 4.35 2dmhA8 THR 92 HG23 -0.04 -0.00 -0.09 -0.04 1.22 1.05 2dmhA8 VAL 93 H -0.12 0.49 0.22 -0.55 8.24 8.28 2dmhA8 VAL 93 HA -0.22 0.18 0.94 -0.75 4.13 4.28 2dmhA8 VAL 93 HB -0.30 -0.08 0.14 -0.04 2.12 1.85 2dmhA8 VAL 93 HG13 -1.03 0.02 -0.11 -0.04 0.97 -0.19 2dmhA8 VAL 93 HG23 -0.23 0.03 -0.16 -0.04 0.95 0.55 2dmhA8 ALA 94 H -0.11 0.24 0.14 -0.55 8.40 8.12 2dmhA8 ALA 94 HA -0.07 0.09 0.59 -0.75 4.34 4.19 2dmhA8 ALA 94 HB3 -0.03 0.03 0.15 -0.04 1.41 1.51 2dmhA8 LEU 95 H -0.07 0.45 0.47 -0.55 8.37 8.68 2dmhA8 LEU 95 HA -0.09 0.07 0.53 -0.75 4.35 4.11 2dmhA8 LEU 95 HB2 -0.07 0.22 -0.05 -0.04 1.64 1.69 2dmhA8 LEU 95 HB3 -0.13 -0.06 0.09 -0.04 1.64 1.49 2dmhA8 LEU 95 HG -0.10 0.02 0.03 -0.04 1.64 1.55 2dmhA8 LEU 95 HD13 -0.06 -0.01 -0.27 -0.04 0.93 0.55 2dmhA8 LEU 95 HD23 -0.17 0.00 -0.12 -0.04 0.89 0.57 2dmhA8 LYS 96 H -0.12 0.08 -0.71 -0.55 8.42 7.11 2dmhA8 LYS 96 HA -0.46 0.06 0.27 -0.75 4.32 3.45 2dmhA8 LYS 96 HB2 -0.79 -0.05 0.12 -0.04 1.87 1.11 2dmhA8 LYS 96 HB3 -0.16 0.17 0.15 -0.04 1.79 1.91 2dmhA8 LYS 96 HG2 -0.07 -0.03 -0.03 -0.04 1.46 1.29 2dmhA8 LYS 96 HG3 -0.16 0.06 -0.40 -0.04 1.46 0.92 2dmhA8 LYS 96 HD2 0.11 -0.03 -0.01 -0.04 1.69 1.73 2dmhA8 LYS 96 HD3 0.06 0.01 0.01 -0.04 1.68 1.73 2dmhA8 LYS 96 HE2 0.02 0.00 -0.03 -0.04 2.99 2.95 2dmhA8 LYS 96 HE3 0.02 0.01 -0.08 -0.04 2.99 2.91 2dmhA8 ASP 97 H -0.10 0.13 -0.49 -0.55 8.40 7.40 2dmhA8 ASP 97 HA -0.11 0.18 0.67 -0.75 4.63 4.61 2dmhA8 ASP 97 HB2 0.08 0.02 0.03 -0.04 2.71 2.80 2dmhA8 ASP 97 HB3 0.00 0.02 0.02 -0.04 2.70 2.71 2dmhA8 LEU 98 H -0.09 0.03 -0.19 -0.55 8.37 7.58 2dmhA8 LEU 98 HA 0.01 0.14 0.63 -0.75 4.35 4.38 2dmhA8 LEU 98 HB2 -0.09 0.01 0.07 -0.04 1.64 1.59 2dmhA8 LEU 98 HB3 0.08 0.01 0.12 -0.04 1.64 1.81 2dmhA8 LEU 98 HG 0.11 -0.09 -0.05 -0.04 1.64 1.57 2dmhA8 LEU 98 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.86 2dmhA8 LEU 98 HD23 0.09 0.03 0.06 -0.04 0.89 1.04 2dmhA8 THR 99 H -0.25 0.16 -0.25 -0.55 8.28 7.40 2dmhA8 THR 99 HA -0.64 -0.05 0.26 -0.75 4.39 3.21 2dmhA8 THR 99 HB -0.19 -0.02 -0.07 -0.04 4.32 4.00 2dmhA8 THR 99 HG23 -0.27 -0.02 -0.43 -0.04 1.22 0.47 2dmhA8 GLY 100 H -0.17 0.16 0.21 -0.55 8.43 8.09 2dmhA8 GLY 100 HA2 0.04 -0.01 0.29 -0.51 4.01 3.82 2dmhA8 GLY 100 HA3 0.09 0.22 0.75 -0.51 4.01 4.56 2dmhA8 ASP 101 H 0.09 0.16 0.15 -0.55 8.40 8.25 2dmhA8 ASP 101 HA 0.12 0.20 0.83 -0.75 4.63 5.03 2dmhA8 ASP 101 HB2 0.06 -0.04 0.06 -0.04 2.71 2.75 2dmhA8 ASP 101 HB3 0.05 0.01 0.05 -0.04 2.70 2.77 2dmhA8 GLN 102 H 0.15 0.12 -0.17 -0.55 8.47 8.02 2dmhA8 GLN 102 HA -0.02 0.19 0.83 -0.75 4.36 4.60 2dmhA8 GLN 102 HB2 0.04 -0.05 -0.03 -0.04 2.15 2.06 2dmhA8 GLN 102 HB3 0.01 0.10 0.01 -0.04 2.02 2.10 2dmhA8 GLN 102 HG2 0.02 -0.00 -0.31 -0.04 2.40 2.07 2dmhA8 GLN 102 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.31 2dmhA8 GLN 102 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 2dmhA8 GLN 102 HE22 -0.01 -0.02 0.05 -0.04 7.69 7.67 2dmhA8 SER 103 H -0.06 0.09 0.14 -0.55 8.46 8.08 2dmhA8 SER 103 HA -0.23 0.27 0.61 -0.75 4.49 4.39 2dmhA8 SER 103 HB2 -0.15 -0.03 0.18 -0.04 3.95 3.91 2dmhA8 SER 103 HB3 -0.07 -0.08 0.18 -0.04 3.93 3.93 2dmhA8 ARG 104 H 0.06 0.32 0.27 -0.55 8.46 8.57 2dmhA8 ARG 104 HA 0.02 0.09 0.82 -0.75 4.34 4.52 2dmhA8 ARG 104 HB2 0.06 0.05 -0.14 -0.04 1.90 1.83 2dmhA8 ARG 104 HB3 0.12 0.13 0.15 -0.04 1.80 2.16 2dmhA8 ARG 104 HG2 0.03 -0.11 -0.30 -0.04 1.67 1.26 2dmhA8 ARG 104 HG3 0.01 -0.03 -0.08 -0.04 1.67 1.54 2dmhA8 ARG 104 HD2 0.02 0.18 0.06 -0.04 3.22 3.44 2dmhA8 ARG 104 HD3 -0.00 -0.07 -0.06 -0.04 3.22 3.05 2dmhA8 SER 105 H 0.01 0.21 0.09 -0.55 8.46 8.22 2dmhA8 SER 105 HA 0.04 0.27 1.19 -0.75 4.49 5.24 2dmhA8 SER 105 HB2 0.02 0.04 -0.11 -0.04 3.95 3.85 2dmhA8 SER 105 HB3 0.01 -0.05 -0.02 -0.04 3.93 3.83 2dmhA8 LEU 106 H 0.04 0.31 0.18 -0.55 8.37 8.35 2dmhA8 LEU 106 HA -0.09 0.21 0.90 -0.75 4.35 4.62 2dmhA8 LEU 106 HB2 -0.14 -0.04 0.10 -0.04 1.64 1.52 2dmhA8 LEU 106 HB3 -0.37 0.03 -0.06 -0.04 1.64 1.20 2dmhA8 LEU 106 HG -0.03 -0.06 -0.28 -0.04 1.64 1.23 2dmhA8 LEU 106 HD13 -0.05 0.01 -0.13 -0.04 0.93 0.71 2dmhA8 LEU 106 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.74 2dmhA8 PRO 107 HA 0.01 0.01 0.52 -0.51 4.44 4.47 2dmhA8 PRO 107 HB2 -0.02 -0.01 0.03 -0.04 2.28 2.23 2dmhA8 PRO 107 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 2dmhA8 PRO 107 HG2 -0.08 0.01 0.17 -0.04 2.03 2.09 2dmhA8 PRO 107 HG3 -0.04 0.04 0.10 -0.04 2.03 2.09 2dmhA8 PRO 107 HD2 -0.11 0.07 0.25 -0.04 3.68 3.86 2dmhA8 PRO 107 HD3 -0.05 0.27 0.20 -0.04 3.65 4.03 2dmhA8 TYR 108 H 0.17 0.39 0.51 -0.55 8.29 8.81 2dmhA8 TYR 108 HA -0.00 0.10 0.74 -0.75 4.56 4.64 2dmhA8 TYR 108 HB2 -0.01 0.02 0.27 -0.04 3.06 3.30 2dmhA8 TYR 108 HB3 -0.01 -0.04 0.07 -0.04 2.98 2.96 2dmhA8 TYR 108 HD2 -0.02 0.01 0.09 -0.04 7.15 7.19 2dmhA8 TYR 108 HE2 -0.03 -0.01 0.01 -0.04 6.85 6.78 2dmhA8 LYS 109 H 0.03 0.31 0.22 -0.55 8.42 8.42 2dmhA8 LYS 109 HA 0.07 0.15 1.01 -0.75 4.32 4.79 2dmhA8 LYS 109 HB2 0.02 0.06 -0.05 -0.04 1.87 1.85 2dmhA8 LYS 109 HB3 0.04 -0.07 0.06 -0.04 1.79 1.78 2dmhA8 LYS 109 HG2 0.04 -0.01 -0.57 -0.04 1.46 0.88 2dmhA8 LYS 109 HG3 0.00 0.16 -0.20 -0.04 1.46 1.38 2dmhA8 LYS 109 HD2 0.02 0.01 -0.07 -0.04 1.69 1.61 2dmhA8 LYS 109 HD3 0.03 -0.04 -0.10 -0.04 1.68 1.53 2dmhA8 LYS 109 HE2 0.02 -0.01 -0.08 -0.04 2.99 2.87 2dmhA8 LYS 109 HE3 0.01 -0.02 -0.14 -0.04 2.99 2.79 2dmhA8 LEU 110 H 0.05 0.12 0.03 -0.55 8.37 8.02 2dmhA8 LEU 110 HA 0.03 0.01 0.25 -0.75 4.35 3.89 2dmhA8 LEU 110 HB2 0.03 0.27 0.16 -0.04 1.64 2.06 2dmhA8 LEU 110 HB3 0.02 -0.02 0.17 -0.04 1.64 1.78 2dmhA8 LEU 110 HG 0.02 -0.12 -0.29 -0.04 1.64 1.22 2dmhA8 LEU 110 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 2dmhA8 LEU 110 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 2dmhA8 ILE 111 H 0.05 0.11 -0.13 -0.55 8.25 7.74 2dmhA8 ILE 111 HA 0.05 0.12 0.60 -0.75 4.18 4.18 2dmhA8 ILE 111 HB 0.04 -0.01 0.11 -0.04 1.89 1.99 2dmhA8 ILE 111 HG12 0.09 0.02 -0.14 -0.04 1.49 1.41 2dmhA8 ILE 111 HG13 0.09 -0.06 -0.37 -0.04 1.21 0.84 2dmhA8 ILE 111 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.69 2dmhA8 ILE 111 HD13 0.04 0.02 -0.10 -0.04 0.88 0.81 2dmhA8 SER 112 H 0.03 0.16 0.20 -0.55 8.46 8.30 2dmhA8 SER 112 HA 0.03 0.15 0.63 -0.75 4.49 4.54 2dmhA8 SER 112 HB2 0.02 -0.01 0.21 -0.04 3.95 4.13 2dmhA8 SER 112 HB3 0.02 -0.01 0.02 -0.04 3.93 3.91 2dmhA8 LEU 113 H 0.03 0.46 0.40 -0.55 8.37 8.70 2dmhA8 LEU 113 HA 0.02 0.38 0.75 -0.75 4.35 4.74 2dmhA8 LEU 113 HB2 0.03 -0.07 0.16 -0.04 1.64 1.71 2dmhA8 LEU 113 HB3 0.03 -0.14 -0.03 -0.04 1.64 1.45 2dmhA8 LEU 113 HG 0.03 0.15 -0.13 -0.04 1.64 1.65 2dmhA8 LEU 113 HD13 0.06 -0.03 -0.30 -0.04 0.93 0.62 2dmhA8 LEU 113 HD23 0.02 0.06 -0.35 -0.04 0.89 0.57 2dmhA8 LEU 114 H 0.01 0.55 0.42 -0.55 8.37 8.81 2dmhA8 LEU 114 HA 0.01 0.17 0.88 -0.75 4.35 4.66 2dmhA8 LEU 114 HB2 0.01 0.04 -0.00 -0.04 1.64 1.64 2dmhA8 LEU 114 HB3 0.01 -0.12 -0.30 -0.04 1.64 1.19 2dmhA8 LEU 114 HG 0.01 0.11 -0.12 -0.04 1.64 1.60 2dmhA8 LEU 114 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2dmhA8 LEU 114 HD23 0.01 0.04 -0.32 -0.04 0.89 0.58 2dmhA8 ASN 115 H 0.01 0.37 0.21 -0.55 8.53 8.57 2dmhA8 ASN 115 HA 0.02 0.16 0.35 -0.75 4.76 4.53 2dmhA8 ASN 115 HB2 0.01 -0.10 0.18 -0.04 2.88 2.93 2dmhA8 ASN 115 HB3 0.02 0.27 0.13 -0.04 2.79 3.17 2dmhA8 ASN 115 HD21 0.01 0.12 0.09 -0.04 7.03 7.21 2dmhA8 ASN 115 HD22 0.01 0.01 0.04 -0.04 7.74 7.75 2dmhA8 GLU 116 H 0.01 0.23 0.10 -0.55 8.60 8.40 2dmhA8 GLU 116 HA 0.01 0.12 0.31 -0.75 4.29 3.98 2dmhA8 GLU 116 HB2 0.01 0.05 0.08 -0.04 2.09 2.18 2dmhA8 GLU 116 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 2dmhA8 GLU 116 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 2dmhA8 GLU 116 HG3 0.01 0.03 -0.22 -0.04 2.34 2.12 2dmhA8 LYS 117 H 0.01 -0.12 -0.78 -0.55 8.42 6.97 2dmhA8 LYS 117 HA 0.00 0.21 0.67 -0.75 4.32 4.45 2dmhA8 LYS 117 HB2 0.01 -0.09 -0.01 -0.04 1.87 1.74 2dmhA8 LYS 117 HB3 0.01 0.06 -0.01 -0.04 1.79 1.80 2dmhA8 LYS 117 HG2 0.01 -0.09 -0.12 -0.04 1.46 1.22 2dmhA8 LYS 117 HG3 0.01 0.03 -0.03 -0.04 1.46 1.43 2dmhA8 LYS 117 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2dmhA8 LYS 117 HD3 0.00 0.05 -0.13 -0.04 1.68 1.57 2dmhA8 LYS 117 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 2dmhA8 LYS 117 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 2dmhA8 GLY 118 H 0.01 0.24 -0.19 -0.55 8.43 7.94 2dmhA8 GLY 118 HA2 0.01 0.05 0.20 -0.51 4.01 3.76 2dmhA8 GLY 118 HA3 0.00 0.19 0.67 -0.51 4.01 4.36 2dmhA8 GLN 119 H 0.01 -0.08 0.01 -0.55 8.47 7.87 2dmhA8 GLN 119 HA 0.01 0.21 0.90 -0.75 4.36 4.72 2dmhA8 GLN 119 HB2 0.01 -0.09 0.06 -0.04 2.15 2.08 2dmhA8 GLN 119 HB3 0.01 0.12 -0.05 -0.04 2.02 2.05 2dmhA8 GLN 119 HG2 0.01 0.00 -0.33 -0.04 2.40 2.04 2dmhA8 GLN 119 HG3 0.01 0.01 -0.07 -0.04 2.39 2.29 2dmhA8 GLN 119 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 2dmhA8 GLN 119 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 2dmhA8 ASP 120 H 0.01 0.16 0.14 -0.55 8.40 8.17 2dmhA8 ASP 120 HA 0.01 0.13 0.43 -0.75 4.63 4.46 2dmhA8 ASP 120 HB2 0.01 -0.01 0.07 -0.04 2.71 2.75 2dmhA8 ASP 120 HB3 0.01 0.03 0.16 -0.04 2.70 2.86 2dmhA8 THR 121 H 0.02 0.65 0.55 -0.55 8.28 8.94 2dmhA8 THR 121 HA 0.02 0.07 0.60 -0.75 4.39 4.32 2dmhA8 THR 121 HB 0.03 0.10 0.20 -0.04 4.32 4.60 2dmhA8 THR 121 HG23 0.02 -0.07 0.07 -0.04 1.22 1.21 2dmhA8 GLY 122 H 0.02 0.04 -0.02 -0.55 8.43 7.92 2dmhA8 GLY 122 HA2 0.02 -0.05 0.27 -0.51 4.01 3.74 2dmhA8 GLY 122 HA3 0.02 0.18 0.75 -0.51 4.01 4.46 2dmhA8 ALA 123 H 0.03 -0.07 0.15 -0.55 8.40 7.96 2dmhA8 ALA 123 HA 0.04 0.43 1.10 -0.75 4.34 5.14 2dmhA8 ALA 123 HB3 0.05 -0.01 -0.07 -0.04 1.41 1.34 2dmhA8 THR 124 H 0.05 0.73 0.31 -0.55 8.28 8.82 2dmhA8 THR 124 HA 0.05 0.48 1.02 -0.75 4.39 5.18 2dmhA8 THR 124 HB 0.04 -0.14 -0.05 -0.04 4.32 4.13 2dmhA8 THR 124 HG23 0.03 0.04 -0.32 -0.04 1.22 0.93 2dmhA8 ILE 125 H 0.06 0.34 0.22 -0.55 8.25 8.31 2dmhA8 ILE 125 HA 0.12 0.20 1.11 -0.75 4.18 4.86 2dmhA8 ILE 125 HB 0.11 -0.00 -0.18 -0.04 1.89 1.78 2dmhA8 ILE 125 HG12 0.08 0.06 -0.40 -0.04 1.49 1.19 2dmhA8 ILE 125 HG13 0.24 0.05 -0.22 -0.04 1.21 1.25 2dmhA8 ILE 125 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 2dmhA8 ILE 125 HD13 -0.06 -0.02 -0.22 -0.04 0.88 0.54 2dmhA8 ASP 126 H 0.12 0.70 0.36 -0.55 8.40 9.03 2dmhA8 ASP 126 HA 0.07 0.17 1.03 -0.75 4.63 5.16 2dmhA8 ASP 126 HB2 0.08 -0.11 0.20 -0.04 2.71 2.85 2dmhA8 ASP 126 HB3 0.06 0.04 0.03 -0.04 2.70 2.79 2dmhA8 LEU 127 H 0.09 0.90 0.39 -0.55 8.37 9.20 2dmhA8 LEU 127 HA 0.05 0.17 1.00 -0.75 4.35 4.82 2dmhA8 LEU 127 HB2 0.04 0.03 0.04 -0.04 1.64 1.71 2dmhA8 LEU 127 HB3 0.01 -0.01 -0.07 -0.04 1.64 1.52 2dmhA8 LEU 127 HG 0.02 -0.06 -0.73 -0.04 1.64 0.83 2dmhA8 LEU 127 HD13 -0.04 -0.01 -0.19 -0.04 0.93 0.65 2dmhA8 LEU 127 HD23 -0.05 0.03 -0.15 -0.04 0.89 0.67 2dmhA8 VAL 128 H 0.05 0.69 0.24 -0.55 8.24 8.67 2dmhA8 VAL 128 HA 0.09 0.10 1.03 -0.75 4.13 4.60 2dmhA8 VAL 128 HB 0.04 -0.03 0.16 -0.04 2.12 2.24 2dmhA8 VAL 128 HG13 0.03 0.03 -0.21 -0.04 0.97 0.78 2dmhA8 VAL 128 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.74 2dmhA8 ILE 129 H 0.17 0.27 0.14 -0.55 8.25 8.28 2dmhA8 ILE 129 HA 0.02 0.33 0.99 -0.75 4.18 4.77 2dmhA8 ILE 129 HB 0.09 0.01 0.07 -0.04 1.89 2.01 2dmhA8 ILE 129 HG12 -0.07 -0.00 -0.11 -0.04 1.49 1.26 2dmhA8 ILE 129 HG13 0.04 -0.10 -0.14 -0.04 1.21 0.96 2dmhA8 ILE 129 HG23 -0.08 -0.00 -0.10 -0.04 0.93 0.71 2dmhA8 ILE 129 HD13 -0.28 0.01 -0.06 -0.04 0.88 0.51 2dmhA8 GLY 130 H 0.01 0.57 0.34 -0.55 8.43 8.80 2dmhA8 GLY 130 HA2 0.05 0.18 1.04 -0.51 4.01 4.77 2dmhA8 GLY 130 HA3 0.02 0.02 0.28 -0.51 4.01 3.82 2dmhA8 TYR 131 H 0.12 0.53 0.18 -0.55 8.29 8.58 2dmhA8 TYR 131 HA -0.05 0.07 0.74 -0.75 4.56 4.57 2dmhA8 TYR 131 HB2 -0.04 -0.07 -0.02 -0.04 3.06 2.88 2dmhA8 TYR 131 HB3 -0.02 0.13 0.22 -0.04 2.98 3.27 2dmhA8 TYR 131 HD2 -0.02 0.08 -0.04 -0.04 7.15 7.13 2dmhA8 TYR 131 HE2 0.01 -0.02 -0.24 -0.04 6.85 6.55 2dmhA8 ASP 132 H -0.14 0.16 0.02 -0.55 8.40 7.89 2dmhA8 ASP 132 HA -0.43 0.18 0.82 -0.75 4.63 4.45 2dmhA8 ASP 132 HB2 -0.11 0.05 -0.15 -0.04 2.71 2.46 2dmhA8 ASP 132 HB3 -0.10 -0.14 0.18 -0.04 2.70 2.60 2dmhA8 PRO 133 HA -0.06 0.07 0.36 -0.51 4.44 4.31 2dmhA8 PRO 133 HB2 -0.03 0.11 -0.14 -0.04 2.28 2.19 2dmhA8 PRO 133 HB3 0.02 0.09 -0.08 -0.04 2.02 2.00 2dmhA8 PRO 133 HG2 -0.13 0.01 -0.08 -0.04 2.03 1.78 2dmhA8 PRO 133 HG3 -0.14 -0.00 -0.61 -0.04 2.03 1.24 2dmhA8 PRO 133 HD2 -0.34 0.05 0.03 -0.04 3.68 3.38 2dmhA8 PRO 133 HD3 -0.98 0.26 -0.46 -0.04 3.65 2.43 2dmhA8 PRO 134 HA -0.01 -0.23 0.36 -0.51 4.44 4.06 2dmhA8 PRO 134 HB2 0.02 0.04 -0.13 -0.04 2.28 2.18 2dmhA8 PRO 134 HB3 0.03 -0.11 -0.30 -0.04 2.02 1.61 2dmhA8 PRO 134 HG2 0.05 0.04 0.05 -0.04 2.03 2.12 2dmhA8 PRO 134 HG3 0.06 0.22 -0.31 -0.04 2.03 1.96 2dmhA8 PRO 134 HD2 0.08 0.10 0.13 -0.04 3.68 3.96 2dmhA8 PRO 134 HD3 0.08 0.17 -0.01 -0.04 3.65 3.85 2dmhA8 SER 135 H -0.01 -0.03 0.13 -0.55 8.46 8.01 2dmhA8 SER 135 HA -0.00 0.19 0.75 -0.75 4.49 4.67 2dmhA8 SER 135 HB2 -0.00 0.09 0.11 -0.04 3.95 4.11 2dmhA8 SER 135 HB3 -0.01 0.06 0.09 -0.04 3.93 4.03 2dmhA8 GLY 136 H 0.01 0.27 0.07 -0.55 8.43 8.23 2dmhA8 GLY 136 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 2dmhA8 GLY 136 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 2dmhA8 PRO 137 HA 0.00 0.06 0.44 -0.51 4.44 4.43 2dmhA8 PRO 137 HB2 0.01 0.01 0.15 -0.04 2.28 2.41 2dmhA8 PRO 137 HB3 0.01 0.01 0.13 -0.04 2.02 2.12 2dmhA8 PRO 137 HG2 0.01 0.03 0.16 -0.04 2.03 2.19 2dmhA8 PRO 137 HG3 0.01 0.03 0.11 -0.04 2.03 2.14 2dmhA8 PRO 137 HD2 0.01 0.09 0.17 -0.04 3.68 3.91 2dmhA8 PRO 137 HD3 0.01 0.11 0.18 -0.04 3.65 3.91 2dmhA8 SER 138 H 0.00 0.39 0.25 -0.55 8.46 8.57 2dmhA8 SER 138 HA 0.00 0.05 0.67 -0.75 4.49 4.46 2dmhA8 SER 138 HB2 0.01 0.03 -0.11 -0.04 3.95 3.83 2dmhA8 SER 138 HB3 0.01 0.05 -0.07 -0.04 3.93 3.87 2dmhA8 SER 139 H 0.00 0.13 0.10 -0.55 8.46 8.15 2dmhA8 SER 139 HA 0.00 0.04 0.55 -0.75 4.49 4.32 2dmhA8 SER 139 HB2 0.00 0.00 0.09 -0.04 3.95 4.00 2dmhA8 SER 139 HB3 0.00 0.02 0.13 -0.04 3.93 4.04 2dmhA8 GLY 140 H 0.00 0.12 0.12 -0.55 8.43 8.13 2dmhA8 GLY 140 HA2 0.00 0.02 0.20 -0.51 4.01 3.72 2dmhA8 GLY 140 HA3 0.00 0.20 0.59 -0.51 4.01 4.29