============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 8 0.900 26.895 24.291 -1.470 -99.200 -91.000 TYR 21 0.840 35.600 24.621 -21.540 -99.200 -91.000 TYR 26 0.840 23.874 21.972 -20.991 -99.200 -91.000 TYR 30 0.840 26.242 29.864 -15.508 -99.200 -91.000 TRP 37 1.040 32.979 26.381 -1.629 -99.200 -91.000 TRP6 37 1.020 32.147 25.627 0.485 -99.200 -91.000 HIS 38 0.900 37.165 19.978 1.947 -99.200 -91.000 TRP 39 1.040 30.528 22.074 3.405 -99.200 -91.000 TRP6 39 1.020 30.163 23.921 4.890 -99.200 -91.000 HIS 46 0.900 41.818 12.278 1.097 -99.200 -91.000 TYR 55 0.840 20.413 27.216 -10.526 -99.200 -91.000 PHE 64 1.000 22.683 22.967 -12.556 -99.200 -91.000 TYR 80 0.840 15.660 30.567 -0.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dhmA1 MET 1 HA 0.03 -0.15 0.20 -0.75 4.52 3.84 1dhmA1 MET 1 HB2 0.01 -0.01 0.04 -0.04 2.15 2.15 1dhmA1 MET 1 HB3 0.01 0.02 0.03 -0.04 2.03 2.05 1dhmA1 MET 1 HG2 0.01 0.04 -0.11 -0.04 2.63 2.53 1dhmA1 MET 1 HG3 0.02 -0.10 -0.08 -0.04 2.56 2.36 1dhmA1 MET 1 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 1dhmA1 ALA 2 H 0.04 -0.02 0.01 -0.55 8.40 7.88 1dhmA1 ALA 2 HA 0.02 0.16 0.53 -0.75 4.34 4.30 1dhmA1 ALA 2 HB3 0.03 -0.01 -0.15 -0.04 1.41 1.24 1dhmA1 THR 3 H 0.10 0.10 0.06 -0.55 8.28 8.00 1dhmA1 THR 3 HA 0.24 -0.07 0.37 -0.75 4.39 4.17 1dhmA1 THR 3 HB -0.03 -0.06 0.08 -0.04 4.32 4.26 1dhmA1 THR 3 HG23 0.04 -0.03 -0.05 -0.04 1.22 1.13 1dhmA1 THR 4 H 0.32 -0.05 -0.04 -0.55 8.28 7.97 1dhmA1 THR 4 HA 0.06 0.45 0.84 -0.75 4.39 4.99 1dhmA1 THR 4 HB 0.08 -0.42 0.15 -0.04 4.32 4.09 1dhmA1 THR 4 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.17 1dhmA1 PRO 5 HA 0.09 0.07 0.56 -0.51 4.44 4.64 1dhmA1 PRO 5 HB2 0.17 0.03 -0.01 -0.04 2.28 2.43 1dhmA1 PRO 5 HB3 -0.05 0.00 0.08 -0.04 2.02 2.02 1dhmA1 PRO 5 HG2 0.24 -0.03 -0.10 -0.04 2.03 2.11 1dhmA1 PRO 5 HG3 0.03 -0.07 -0.34 -0.04 2.03 1.61 1dhmA1 PRO 5 HD2 0.07 0.31 0.01 -0.04 3.68 4.03 1dhmA1 PRO 5 HD3 0.02 0.09 -0.58 -0.04 3.65 3.14 1dhmA1 ILE 6 H 0.11 0.26 0.04 -0.55 8.25 8.11 1dhmA1 ILE 6 HA -0.17 0.20 0.87 -0.75 4.18 4.32 1dhmA1 ILE 6 HB -0.12 0.08 0.11 -0.04 1.89 1.91 1dhmA1 ILE 6 HG12 0.05 -0.26 -0.03 -0.04 1.49 1.21 1dhmA1 ILE 6 HG13 -0.04 -0.05 -0.21 -0.04 1.21 0.87 1dhmA1 ILE 6 HG23 -0.09 -0.00 -0.16 -0.04 0.93 0.63 1dhmA1 ILE 6 HD13 -0.06 0.02 -0.09 -0.04 0.88 0.71 1dhmA1 ILE 7 H -0.10 0.28 0.21 -0.55 8.25 8.09 1dhmA1 ILE 7 HA 0.08 0.37 0.92 -0.75 4.18 4.80 1dhmA1 ILE 7 HB 0.20 -0.05 -0.05 -0.04 1.89 1.95 1dhmA1 ILE 7 HG12 0.19 0.07 -0.19 -0.04 1.49 1.52 1dhmA1 ILE 7 HG13 0.31 -0.02 -0.46 -0.04 1.21 1.00 1dhmA1 ILE 7 HG23 0.28 -0.05 -0.18 -0.04 0.93 0.93 1dhmA1 ILE 7 HD13 0.44 0.01 -0.16 -0.04 0.88 1.13 1dhmA1 HIS 8 H 0.17 0.44 0.26 -0.55 8.41 8.74 1dhmA1 HIS 8 HA 0.06 0.42 1.03 -0.75 4.63 5.40 1dhmA1 HIS 8 HB2 0.11 0.07 0.15 -0.04 3.26 3.56 1dhmA1 HIS 8 HB3 0.06 -0.03 0.00 -0.04 3.20 3.19 1dhmA1 HIS 8 HD2 0.11 0.22 -0.40 -0.04 6.97 6.85 1dhmA1 HIS 8 HE1 0.32 0.00 -0.10 -0.04 7.75 7.93 1dhmA1 LEU 9 H 0.14 0.40 0.22 -0.55 8.37 8.58 1dhmA1 LEU 9 HA 0.10 0.44 0.81 -0.75 4.35 4.95 1dhmA1 LEU 9 HB2 0.08 -0.10 0.23 -0.04 1.64 1.80 1dhmA1 LEU 9 HB3 0.08 0.01 -0.00 -0.04 1.64 1.69 1dhmA1 LEU 9 HG 0.22 0.02 -0.09 -0.04 1.64 1.75 1dhmA1 LEU 9 HD13 0.24 0.00 -0.34 -0.04 0.93 0.78 1dhmA1 LEU 9 HD23 0.13 -0.03 -0.15 -0.04 0.89 0.81 1dhmA1 LYS 10 H 0.03 0.56 0.28 -0.55 8.42 8.73 1dhmA1 LYS 10 HA -0.11 0.27 0.69 -0.75 4.32 4.42 1dhmA1 LYS 10 HB2 -0.07 -0.02 -0.05 -0.04 1.87 1.69 1dhmA1 LYS 10 HB3 -0.02 0.06 0.05 -0.04 1.79 1.84 1dhmA1 LYS 10 HG2 -0.10 -0.16 -0.23 -0.04 1.46 0.94 1dhmA1 LYS 10 HG3 -0.12 -0.02 -0.17 -0.04 1.46 1.11 1dhmA1 LYS 10 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.56 1dhmA1 LYS 10 HD3 -0.02 0.05 -0.15 -0.04 1.68 1.52 1dhmA1 LYS 10 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1dhmA1 LYS 10 HE3 -0.04 -0.03 -0.05 -0.04 2.99 2.83 1dhmA1 GLY 11 H -0.05 0.17 -0.04 -0.55 8.43 7.97 1dhmA1 GLY 11 HA2 0.00 0.18 0.40 -0.51 4.01 4.08 1dhmA1 GLY 11 HA3 0.00 0.06 0.42 -0.51 4.01 3.99 1dhmA1 ASP 12 H -0.00 0.28 0.11 -0.55 8.40 8.24 1dhmA1 ASP 12 HA 0.01 0.07 0.75 -0.75 4.63 4.71 1dhmA1 ASP 12 HB2 0.01 0.13 -0.10 -0.04 2.71 2.71 1dhmA1 ASP 12 HB3 0.01 -0.36 0.04 -0.04 2.70 2.35 1dhmA1 ALA 13 H 0.01 0.16 0.22 -0.55 8.40 8.24 1dhmA1 ALA 13 HA 0.00 0.20 0.56 -0.75 4.34 4.35 1dhmA1 ALA 13 HB3 0.01 0.05 0.07 -0.04 1.41 1.50 1dhmA1 ASN 14 H 0.01 0.03 -0.02 -0.55 8.53 8.00 1dhmA1 ASN 14 HA 0.02 0.20 0.56 -0.75 4.76 4.78 1dhmA1 ASN 14 HB2 0.01 0.10 0.08 -0.04 2.88 3.03 1dhmA1 ASN 14 HB3 0.01 -0.06 0.13 -0.04 2.79 2.83 1dhmA1 ASN 14 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 1dhmA1 ASN 14 HD22 0.01 0.05 -0.16 -0.04 7.74 7.60 1dhmA1 ILE 15 H 0.01 -0.02 -0.24 -0.55 8.25 7.45 1dhmA1 ILE 15 HA 0.02 0.15 0.42 -0.75 4.18 4.02 1dhmA1 ILE 15 HB 0.02 -0.02 0.03 -0.04 1.89 1.87 1dhmA1 ILE 15 HG12 0.01 0.05 -0.04 -0.04 1.49 1.48 1dhmA1 ILE 15 HG13 0.01 -0.11 0.00 -0.04 1.21 1.08 1dhmA1 ILE 15 HG23 0.02 0.02 -0.11 -0.04 0.93 0.83 1dhmA1 ILE 15 HD13 0.01 0.03 -0.05 -0.04 0.88 0.83 1dhmA1 LEU 16 H 0.02 0.29 -0.26 -0.55 8.37 7.87 1dhmA1 LEU 16 HA 0.04 0.08 0.45 -0.75 4.35 4.17 1dhmA1 LEU 16 HB2 0.01 0.07 0.17 -0.04 1.64 1.84 1dhmA1 LEU 16 HB3 0.02 -0.02 0.01 -0.04 1.64 1.61 1dhmA1 LEU 16 HG 0.02 -0.13 -0.04 -0.04 1.64 1.45 1dhmA1 LEU 16 HD13 -0.04 -0.03 0.05 -0.04 0.93 0.87 1dhmA1 LEU 16 HD23 0.03 -0.02 0.06 -0.04 0.89 0.92 1dhmA1 LYS 17 H 0.03 0.20 -0.50 -0.55 8.42 7.60 1dhmA1 LYS 17 HA 0.03 0.05 0.44 -0.75 4.32 4.09 1dhmA1 LYS 17 HB2 0.03 0.04 0.27 -0.04 1.87 2.18 1dhmA1 LYS 17 HB3 0.04 -0.01 0.00 -0.04 1.79 1.79 1dhmA1 LYS 17 HG2 0.03 -0.04 0.09 -0.04 1.46 1.50 1dhmA1 LYS 17 HG3 0.03 0.15 0.13 -0.04 1.46 1.73 1dhmA1 LYS 17 HD2 0.03 -0.02 0.02 -0.04 1.69 1.67 1dhmA1 LYS 17 HD3 0.03 0.00 0.02 -0.04 1.68 1.69 1dhmA1 LYS 17 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 1dhmA1 LYS 17 HE3 0.02 -0.06 -0.04 -0.04 2.99 2.87 1dhmA1 CYS 18 H 0.05 0.36 -0.26 -0.55 8.50 8.10 1dhmA1 CYS 18 HA 0.17 0.11 0.60 -0.75 4.58 4.70 1dhmA1 CYS 18 HB2 0.05 0.07 0.12 -0.04 2.97 3.18 1dhmA1 CYS 18 HB3 0.06 0.03 -0.01 -0.04 2.97 3.01 1dhmA1 LEU 19 H 0.06 0.20 -0.52 -0.55 8.37 7.57 1dhmA1 LEU 19 HA 0.09 0.03 0.44 -0.75 4.35 4.15 1dhmA1 LEU 19 HB2 0.06 0.08 0.11 -0.04 1.64 1.85 1dhmA1 LEU 19 HB3 0.06 0.12 0.16 -0.04 1.64 1.94 1dhmA1 LEU 19 HG 0.11 -0.06 0.05 -0.04 1.64 1.69 1dhmA1 LEU 19 HD13 0.09 -0.00 -0.03 -0.04 0.93 0.95 1dhmA1 LEU 19 HD23 0.11 -0.01 -0.23 -0.04 0.89 0.73 1dhmA1 ARG 20 H 0.04 0.37 -0.38 -0.55 8.46 7.94 1dhmA1 ARG 20 HA -0.05 0.00 0.29 -0.75 4.34 3.83 1dhmA1 ARG 20 HB2 -0.02 0.17 0.10 -0.04 1.90 2.11 1dhmA1 ARG 20 HB3 -0.12 0.02 -0.10 -0.04 1.80 1.55 1dhmA1 ARG 20 HG2 -0.12 0.00 -0.01 -0.04 1.67 1.50 1dhmA1 ARG 20 HG3 -0.06 -0.05 0.01 -0.04 1.67 1.53 1dhmA1 ARG 20 HD2 -0.01 -0.00 -0.03 -0.04 3.22 3.14 1dhmA1 ARG 20 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 1dhmA1 TYR 21 H 0.13 0.31 -0.64 -0.55 8.29 7.55 1dhmA1 TYR 21 HA -0.03 0.04 0.37 -0.75 4.56 4.18 1dhmA1 TYR 21 HB2 -0.00 0.30 0.18 -0.04 3.06 3.50 1dhmA1 TYR 21 HB3 -0.01 -0.01 -0.04 -0.04 2.98 2.88 1dhmA1 TYR 21 HD2 -0.02 0.01 0.05 -0.04 7.15 7.15 1dhmA1 TYR 21 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.79 1dhmA1 ARG 22 H 0.15 0.32 -0.13 -0.55 8.46 8.24 1dhmA1 ARG 22 HA 0.10 0.03 0.43 -0.75 4.34 4.14 1dhmA1 ARG 22 HB2 0.16 0.12 0.11 -0.04 1.90 2.25 1dhmA1 ARG 22 HB3 0.30 -0.02 -0.01 -0.04 1.80 2.02 1dhmA1 ARG 22 HG2 0.11 -0.03 0.02 -0.04 1.67 1.73 1dhmA1 ARG 22 HG3 0.11 0.02 0.09 -0.04 1.67 1.85 1dhmA1 ARG 22 HD2 0.10 0.07 -0.01 -0.04 3.22 3.35 1dhmA1 ARG 22 HD3 0.12 -0.01 0.01 -0.04 3.22 3.31 1dhmA1 LEU 23 H 0.06 0.38 -0.31 -0.55 8.37 7.96 1dhmA1 LEU 23 HA 0.23 0.01 0.29 -0.75 4.35 4.12 1dhmA1 LEU 23 HB2 -0.18 0.11 0.09 -0.04 1.64 1.62 1dhmA1 LEU 23 HB3 -0.63 -0.00 -0.11 -0.04 1.64 0.85 1dhmA1 LEU 23 HG -0.02 -0.05 -0.09 -0.04 1.64 1.44 1dhmA1 LEU 23 HD13 0.20 -0.01 -0.04 -0.04 0.93 1.04 1dhmA1 LEU 23 HD23 0.21 0.07 -0.14 -0.04 0.89 0.98 1dhmA1 SER 24 H -0.10 0.40 -0.50 -0.55 8.46 7.72 1dhmA1 SER 24 HA -0.13 0.02 0.33 -0.75 4.49 3.95 1dhmA1 SER 24 HB2 -0.14 -0.05 0.07 -0.04 3.95 3.79 1dhmA1 SER 24 HB3 -0.07 0.27 0.18 -0.04 3.93 4.26 1dhmA1 LYS 25 H -0.14 0.32 -0.30 -0.55 8.42 7.75 1dhmA1 LYS 25 HA -0.23 -0.01 0.40 -0.75 4.32 3.73 1dhmA1 LYS 25 HB2 -0.33 0.01 0.18 -0.04 1.87 1.69 1dhmA1 LYS 25 HB3 -1.61 0.03 0.04 -0.04 1.79 0.20 1dhmA1 LYS 25 HG2 -0.23 -0.02 0.10 -0.04 1.46 1.27 1dhmA1 LYS 25 HG3 -0.24 -0.03 0.04 -0.04 1.46 1.19 1dhmA1 LYS 25 HD2 -0.64 -0.01 -0.05 -0.04 1.69 0.95 1dhmA1 LYS 25 HD3 -0.52 0.00 -0.05 -0.04 1.68 1.07 1dhmA1 LYS 25 HE2 -0.04 -0.01 0.01 -0.04 2.99 2.90 1dhmA1 LYS 25 HE3 -0.10 -0.01 0.05 -0.04 2.99 2.88 1dhmA1 TYR 26 H -0.15 0.35 -0.50 -0.55 8.29 7.44 1dhmA1 TYR 26 HA 0.07 0.13 0.90 -0.75 4.56 4.91 1dhmA1 TYR 26 HB2 0.15 0.00 0.22 -0.04 3.06 3.39 1dhmA1 TYR 26 HB3 0.10 -0.05 0.09 -0.04 2.98 3.08 1dhmA1 TYR 26 HD2 0.06 0.04 -0.07 -0.04 7.15 7.14 1dhmA1 TYR 26 HE2 0.03 -0.01 -0.06 -0.04 6.85 6.77 1dhmA1 LYS 27 H 0.08 0.33 -0.19 -0.55 8.42 8.09 1dhmA1 LYS 27 HA 0.41 0.14 0.65 -0.75 4.32 4.76 1dhmA1 LYS 27 HB2 0.09 -0.00 0.12 -0.04 1.87 2.04 1dhmA1 LYS 27 HB3 0.18 0.01 0.03 -0.04 1.79 1.97 1dhmA1 LYS 27 HG2 0.12 0.05 -0.05 -0.04 1.46 1.54 1dhmA1 LYS 27 HG3 0.02 0.20 0.16 -0.04 1.46 1.80 1dhmA1 LYS 27 HD2 0.15 -0.01 0.01 -0.04 1.69 1.80 1dhmA1 LYS 27 HD3 0.32 -0.00 -0.04 -0.04 1.68 1.91 1dhmA1 LYS 27 HE2 -0.03 -0.05 0.01 -0.04 2.99 2.88 1dhmA1 LYS 27 HE3 0.02 0.02 0.03 -0.04 2.99 3.02 1dhmA1 GLN 28 H 0.13 0.09 -0.04 -0.55 8.47 8.10 1dhmA1 GLN 28 HA 0.08 0.07 0.34 -0.75 4.36 4.10 1dhmA1 GLN 28 HB2 0.07 0.00 0.05 -0.04 2.15 2.23 1dhmA1 GLN 28 HB3 0.07 0.01 0.12 -0.04 2.02 2.18 1dhmA1 GLN 28 HG2 0.15 -0.09 -0.02 -0.04 2.40 2.40 1dhmA1 GLN 28 HG3 0.12 0.05 -0.24 -0.04 2.39 2.28 1dhmA1 GLN 28 HE21 0.16 0.00 0.00 -0.04 6.97 7.09 1dhmA1 GLN 28 HE22 0.09 0.01 -0.00 -0.04 7.69 7.74 1dhmA1 LEU 29 H 0.20 0.01 -0.68 -0.55 8.37 7.35 1dhmA1 LEU 29 HA 0.11 0.12 0.87 -0.75 4.35 4.70 1dhmA1 LEU 29 HB2 0.13 -0.02 0.05 -0.04 1.64 1.75 1dhmA1 LEU 29 HB3 0.11 -0.04 -0.08 -0.04 1.64 1.59 1dhmA1 LEU 29 HG 0.29 0.16 0.01 -0.04 1.64 2.05 1dhmA1 LEU 29 HD13 0.28 -0.01 -0.10 -0.04 0.93 1.05 1dhmA1 LEU 29 HD23 0.17 -0.04 -0.07 -0.04 0.89 0.91 1dhmA1 TYR 30 H 0.32 0.04 -0.04 -0.55 8.29 8.06 1dhmA1 TYR 30 HA 0.16 -0.02 0.63 -0.75 4.56 4.58 1dhmA1 TYR 30 HB2 0.14 -0.10 0.09 -0.04 3.06 3.15 1dhmA1 TYR 30 HB3 0.14 0.26 0.29 -0.04 2.98 3.63 1dhmA1 TYR 30 HD2 -0.03 -0.05 -0.07 -0.04 7.15 6.95 1dhmA1 TYR 30 HE2 -0.05 -0.05 -0.39 -0.04 6.85 6.33 1dhmA1 GLU 31 H -0.60 0.20 0.29 -0.55 8.60 7.94 1dhmA1 GLU 31 HA -0.43 0.21 0.91 -0.75 4.29 4.22 1dhmA1 GLU 31 HB2 -0.24 -0.05 0.09 -0.04 2.09 1.85 1dhmA1 GLU 31 HB3 -0.32 -0.09 0.05 -0.04 1.99 1.58 1dhmA1 GLU 31 HG2 -0.13 0.03 -0.10 -0.04 2.34 2.10 1dhmA1 GLU 31 HG3 -0.11 0.03 -0.23 -0.04 2.34 1.99 1dhmA1 GLN 32 H -0.53 0.32 0.34 -0.55 8.47 8.05 1dhmA1 GLN 32 HA -0.14 0.19 0.78 -0.75 4.36 4.45 1dhmA1 GLN 32 HB2 -0.16 -0.04 -0.03 -0.04 2.15 1.88 1dhmA1 GLN 32 HB3 -0.07 0.02 0.06 -0.04 2.02 1.99 1dhmA1 GLN 32 HG2 -0.08 0.03 0.02 -0.04 2.40 2.33 1dhmA1 GLN 32 HG3 -0.21 0.01 -0.67 -0.04 2.39 1.48 1dhmA1 GLN 32 HE21 -0.07 -0.01 -0.06 -0.04 6.97 6.78 1dhmA1 GLN 32 HE22 -0.11 0.00 -0.13 -0.04 7.69 7.41 1dhmA1 VAL 33 H 0.10 0.23 0.18 -0.55 8.24 8.20 1dhmA1 VAL 33 HA 0.03 0.12 0.97 -0.75 4.13 4.50 1dhmA1 VAL 33 HB 0.10 -0.01 -0.03 -0.04 2.12 2.14 1dhmA1 VAL 33 HG13 0.15 0.01 -0.03 -0.04 0.97 1.05 1dhmA1 VAL 33 HG23 0.04 -0.04 -0.14 -0.04 0.95 0.77 1dhmA1 SER 34 H 0.05 0.12 0.02 -0.55 8.46 8.10 1dhmA1 SER 34 HA 0.03 0.17 0.71 -0.75 4.49 4.64 1dhmA1 SER 34 HB2 0.03 0.06 0.14 -0.04 3.95 4.13 1dhmA1 SER 34 HB3 0.10 0.11 0.30 -0.04 3.93 4.40 1dhmA1 SER 35 H 0.06 0.14 0.13 -0.55 8.46 8.24 1dhmA1 SER 35 HA 0.07 0.09 0.60 -0.75 4.49 4.49 1dhmA1 SER 35 HB2 0.06 0.05 0.03 -0.04 3.95 4.04 1dhmA1 SER 35 HB3 0.03 0.01 0.10 -0.04 3.93 4.04 1dhmA1 THR 36 H 0.08 0.15 0.12 -0.55 8.28 8.08 1dhmA1 THR 36 HA 0.04 -0.01 0.16 -0.75 4.39 3.83 1dhmA1 THR 36 HB 0.01 -0.00 -0.01 -0.04 4.32 4.28 1dhmA1 THR 36 HG23 0.04 0.02 0.08 -0.04 1.22 1.31 1dhmA1 TRP 37 H -0.33 0.35 0.18 -0.55 7.97 7.63 1dhmA1 TRP 37 HA -0.01 0.18 0.87 -0.75 4.62 4.90 1dhmA1 TRP 37 HB2 -0.08 -0.08 0.21 -0.04 3.23 3.23 1dhmA1 TRP 37 HB3 -0.06 0.10 0.01 -0.04 3.23 3.23 1dhmA1 TRP 37 HD1 -0.07 0.20 0.08 -0.04 7.22 7.39 1dhmA1 TRP 37 HE1 -0.06 -0.16 -0.10 -0.04 10.20 9.85 1dhmA1 TRP 37 HE3 -0.29 0.23 -0.13 -0.04 7.59 7.36 1dhmA1 TRP 37 HZ2 -0.43 -0.02 -0.13 -0.04 7.44 6.82 1dhmA1 TRP 37 HZ3 -1.30 -0.08 -0.10 -0.04 7.13 5.61 1dhmA1 TRP 37 HH2 -2.22 -0.00 -0.07 -0.04 7.19 4.85 1dhmA1 HIS 38 H 0.44 0.26 0.20 -0.55 8.41 8.76 1dhmA1 HIS 38 HA -0.32 0.06 1.02 -0.75 4.63 4.63 1dhmA1 HIS 38 HB2 -0.01 -0.11 -0.13 -0.04 3.26 2.98 1dhmA1 HIS 38 HB3 0.08 0.06 0.05 -0.04 3.20 3.34 1dhmA1 HIS 38 HD2 -0.01 -0.08 -0.10 -0.04 6.97 6.74 1dhmA1 HIS 38 HE1 0.09 -0.03 -0.07 -0.04 7.75 7.70 1dhmA1 TRP 39 H -0.74 0.14 0.16 -0.55 7.97 6.98 1dhmA1 TRP 39 HA 0.28 -0.01 0.49 -0.75 4.62 4.63 1dhmA1 TRP 39 HB2 -0.44 -0.00 0.18 -0.04 3.23 2.92 1dhmA1 TRP 39 HB3 -0.11 0.02 0.01 -0.04 3.23 3.11 1dhmA1 TRP 39 HD1 -0.33 -0.00 -0.01 -0.04 7.22 6.83 1dhmA1 TRP 39 HE1 -0.07 0.01 -0.04 -0.04 10.20 10.06 1dhmA1 TRP 39 HE3 0.19 -0.02 0.05 -0.04 7.59 7.77 1dhmA1 TRP 39 HZ2 0.22 0.01 -0.03 -0.04 7.44 7.60 1dhmA1 TRP 39 HZ3 0.11 0.00 0.01 -0.04 7.13 7.21 1dhmA1 TRP 39 HH2 0.12 0.01 -0.01 -0.04 7.19 7.26 1dhmA1 THR 40 H 0.62 0.07 0.25 -0.55 8.28 8.68 1dhmA1 THR 40 HA 0.31 0.01 0.35 -0.75 4.39 4.30 1dhmA1 THR 40 HB 0.20 -0.02 0.13 -0.04 4.32 4.59 1dhmA1 THR 40 HG23 0.32 0.01 -0.27 -0.04 1.22 1.23 1dhmA1 CYS 41 H 0.17 0.18 0.10 -0.55 8.50 8.40 1dhmA1 CYS 41 HA 0.10 0.05 0.46 -0.75 4.58 4.45 1dhmA1 CYS 41 HB2 0.13 0.12 -0.35 -0.04 2.97 2.83 1dhmA1 CYS 41 HB3 0.08 -0.01 -0.06 -0.04 2.97 2.94 1dhmA1 THR 42 H 0.02 0.07 0.10 -0.55 8.28 7.92 1dhmA1 THR 42 HA 0.04 0.24 0.92 -0.75 4.39 4.84 1dhmA1 THR 42 HB 0.02 -0.05 0.01 -0.04 4.32 4.26 1dhmA1 THR 42 HG23 0.02 0.02 0.02 -0.04 1.22 1.24 1dhmA1 ASP 43 H -0.00 -0.08 0.11 -0.55 8.40 7.88 1dhmA1 ASP 43 HA 0.01 0.16 0.52 -0.75 4.63 4.57 1dhmA1 ASP 43 HB2 0.02 0.15 -0.21 -0.04 2.71 2.62 1dhmA1 ASP 43 HB3 0.02 -0.09 -0.03 -0.04 2.70 2.56 1dhmA1 GLY 44 H -0.01 0.02 0.06 -0.55 8.43 7.94 1dhmA1 GLY 44 HA2 -0.02 0.19 0.63 -0.51 4.01 4.30 1dhmA1 GLY 44 HA3 -0.02 0.00 0.39 -0.51 4.01 3.88 1dhmA1 LYS 45 H -0.04 0.19 0.18 -0.55 8.42 8.20 1dhmA1 LYS 45 HA -0.19 0.26 0.86 -0.75 4.32 4.50 1dhmA1 LYS 45 HB2 -0.04 0.03 0.04 -0.04 1.87 1.86 1dhmA1 LYS 45 HB3 -0.03 -0.22 0.11 -0.04 1.79 1.61 1dhmA1 LYS 45 HG2 -0.08 0.20 -0.25 -0.04 1.46 1.30 1dhmA1 LYS 45 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.36 1dhmA1 LYS 45 HD2 -0.00 -0.18 0.02 -0.04 1.69 1.48 1dhmA1 LYS 45 HD3 0.02 0.13 -0.08 -0.04 1.68 1.70 1dhmA1 LYS 45 HE2 0.02 -0.07 -0.00 -0.04 2.99 2.89 1dhmA1 LYS 45 HE3 0.05 -0.11 -0.09 -0.04 2.99 2.80 1dhmA1 HIS 46 H 0.03 0.06 0.04 -0.55 8.41 7.99 1dhmA1 HIS 46 HA -0.01 0.12 0.50 -0.75 4.63 4.49 1dhmA1 HIS 46 HB2 -0.02 -0.02 -0.41 -0.04 3.26 2.77 1dhmA1 HIS 46 HB3 0.03 0.06 0.06 -0.04 3.20 3.31 1dhmA1 HIS 46 HD2 0.01 0.03 0.07 -0.04 6.97 7.04 1dhmA1 HIS 46 HE1 0.00 -0.01 0.02 -0.04 7.75 7.72 1dhmA1 LYS 47 H 0.01 0.02 0.10 -0.55 8.42 8.00 1dhmA1 LYS 47 HA 0.03 -0.24 0.51 -0.75 4.32 3.86 1dhmA1 LYS 47 HB2 0.07 0.23 0.35 -0.04 1.87 2.47 1dhmA1 LYS 47 HB3 0.02 -0.07 0.19 -0.04 1.79 1.89 1dhmA1 LYS 47 HG2 -0.04 -0.11 -0.08 -0.04 1.46 1.19 1dhmA1 LYS 47 HG3 -0.02 0.10 -0.56 -0.04 1.46 0.94 1dhmA1 LYS 47 HD2 -0.00 0.07 -0.02 -0.04 1.69 1.70 1dhmA1 LYS 47 HD3 -0.00 -0.03 0.02 -0.04 1.68 1.63 1dhmA1 LYS 47 HE2 -0.05 -0.07 -0.01 -0.04 2.99 2.82 1dhmA1 LYS 47 HE3 -0.09 0.04 -0.03 -0.04 2.99 2.87 1dhmA1 ASN 48 H 0.08 -0.14 -0.03 -0.55 8.53 7.89 1dhmA1 ASN 48 HA 0.02 0.29 0.39 -0.75 4.76 4.70 1dhmA1 ASN 48 HB2 0.05 -0.05 0.15 -0.04 2.88 2.99 1dhmA1 ASN 48 HB3 0.08 0.32 0.15 -0.04 2.79 3.30 1dhmA1 ASN 48 HD21 0.15 0.09 -0.08 -0.04 7.03 7.15 1dhmA1 ASN 48 HD22 0.24 -0.10 -0.14 -0.04 7.74 7.70 1dhmA1 ALA 49 H -0.02 0.00 -0.16 -0.55 8.40 7.68 1dhmA1 ALA 49 HA -0.20 0.24 1.06 -0.75 4.34 4.68 1dhmA1 ALA 49 HB3 -0.06 -0.06 -0.13 -0.04 1.41 1.11 1dhmA1 ILE 50 H -0.83 0.37 0.19 -0.55 8.25 7.42 1dhmA1 ILE 50 HA -0.26 0.45 0.82 -0.75 4.18 4.43 1dhmA1 ILE 50 HB -1.21 -0.01 -0.10 -0.04 1.89 0.53 1dhmA1 ILE 50 HG12 -0.30 0.06 -0.14 -0.04 1.49 1.07 1dhmA1 ILE 50 HG13 -0.36 -0.07 -0.52 -0.04 1.21 0.22 1dhmA1 ILE 50 HG23 -0.20 0.02 -0.41 -0.04 0.93 0.30 1dhmA1 ILE 50 HD13 -1.01 0.03 0.01 -0.04 0.88 -0.13 1dhmA1 VAL 51 H -0.06 0.30 0.19 -0.55 8.24 8.13 1dhmA1 VAL 51 HA 0.13 0.18 0.78 -0.75 4.13 4.47 1dhmA1 VAL 51 HB 0.02 -0.04 -0.05 -0.04 2.12 2.01 1dhmA1 VAL 51 HG13 0.06 -0.02 0.03 -0.04 0.97 1.00 1dhmA1 VAL 51 HG23 0.10 -0.04 -0.16 -0.04 0.95 0.81 1dhmA1 THR 52 H 0.26 0.12 0.05 -0.55 8.28 8.16 1dhmA1 THR 52 HA 0.12 0.40 1.02 -0.75 4.39 5.17 1dhmA1 THR 52 HB 0.10 -0.05 0.17 -0.04 4.32 4.50 1dhmA1 THR 52 HG23 -0.08 0.03 -0.08 -0.04 1.22 1.05 1dhmA1 LEU 53 H -0.06 0.43 0.30 -0.55 8.37 8.51 1dhmA1 LEU 53 HA -0.12 0.20 0.96 -0.75 4.35 4.64 1dhmA1 LEU 53 HB2 -0.49 -0.05 0.04 -0.04 1.64 1.10 1dhmA1 LEU 53 HB3 -0.23 0.10 0.20 -0.04 1.64 1.67 1dhmA1 LEU 53 HG -0.05 0.05 0.02 -0.04 1.64 1.62 1dhmA1 LEU 53 HD13 -0.17 0.01 -0.06 -0.04 0.93 0.67 1dhmA1 LEU 53 HD23 0.02 -0.03 -0.23 -0.04 0.89 0.61 1dhmA1 THR 54 H -0.44 0.46 0.40 -0.55 8.28 8.15 1dhmA1 THR 54 HA -0.55 0.21 0.86 -0.75 4.39 4.16 1dhmA1 THR 54 HB -0.18 -0.00 -0.02 -0.04 4.32 4.08 1dhmA1 THR 54 HG23 -0.17 0.04 -0.30 -0.04 1.22 0.74 1dhmA1 TYR 55 H -0.24 0.40 0.19 -0.55 8.29 8.08 1dhmA1 TYR 55 HA -0.12 0.21 0.93 -0.75 4.56 4.83 1dhmA1 TYR 55 HB2 -0.03 0.03 -0.01 -0.04 3.06 3.01 1dhmA1 TYR 55 HB3 -0.03 0.06 0.10 -0.04 2.98 3.07 1dhmA1 TYR 55 HD2 -0.05 0.18 -0.07 -0.04 7.15 7.17 1dhmA1 TYR 55 HE2 -0.44 -0.02 -0.25 -0.04 6.85 6.10 1dhmA1 ILE 56 H 0.12 0.08 0.19 -0.55 8.25 8.10 1dhmA1 ILE 56 HA 0.01 0.25 0.92 -0.75 4.18 4.60 1dhmA1 ILE 56 HB 0.03 -0.08 0.15 -0.04 1.89 1.95 1dhmA1 ILE 56 HG12 -0.03 0.05 -0.15 -0.04 1.49 1.32 1dhmA1 ILE 56 HG13 0.00 0.03 -0.09 -0.04 1.21 1.12 1dhmA1 ILE 56 HG23 0.00 0.01 0.01 -0.04 0.93 0.91 1dhmA1 ILE 56 HD13 -0.01 0.01 -0.01 -0.04 0.88 0.83 1dhmA1 SER 57 H 0.05 -0.00 0.23 -0.55 8.46 8.20 1dhmA1 SER 57 HA 0.01 0.39 1.00 -0.75 4.49 5.14 1dhmA1 SER 57 HB2 -0.00 -0.03 0.17 -0.04 3.95 4.04 1dhmA1 SER 57 HB3 0.01 0.14 -0.00 -0.04 3.93 4.04 1dhmA1 THR 58 H -0.02 0.26 0.19 -0.55 8.28 8.16 1dhmA1 THR 58 HA -0.04 0.11 0.44 -0.75 4.39 4.14 1dhmA1 THR 58 HB -0.05 0.01 0.09 -0.04 4.32 4.33 1dhmA1 THR 58 HG23 -0.10 0.01 0.05 -0.04 1.22 1.14 1dhmA1 SER 59 H -0.03 0.12 -0.11 -0.55 8.46 7.89 1dhmA1 SER 59 HA -0.05 0.09 0.40 -0.75 4.49 4.18 1dhmA1 SER 59 HB2 -0.02 0.07 0.08 -0.04 3.95 4.03 1dhmA1 SER 59 HB3 -0.02 -0.03 0.10 -0.04 3.93 3.93 1dhmA1 GLN 60 H -0.04 0.09 -0.50 -0.55 8.47 7.48 1dhmA1 GLN 60 HA -0.04 0.10 0.46 -0.75 4.36 4.13 1dhmA1 GLN 60 HB2 0.02 -0.05 0.27 -0.04 2.15 2.35 1dhmA1 GLN 60 HB3 0.05 0.16 0.13 -0.04 2.02 2.32 1dhmA1 GLN 60 HG2 0.03 0.06 0.08 -0.04 2.40 2.52 1dhmA1 GLN 60 HG3 0.02 -0.07 0.07 -0.04 2.39 2.36 1dhmA1 GLN 60 HE21 0.03 -0.04 0.07 -0.04 6.97 6.99 1dhmA1 GLN 60 HE22 0.04 0.12 0.09 -0.04 7.69 7.90 1dhmA1 ARG 61 H -0.19 0.32 -0.29 -0.55 8.46 7.75 1dhmA1 ARG 61 HA -1.99 0.07 0.42 -0.75 4.34 2.10 1dhmA1 ARG 61 HB2 -0.07 0.02 0.04 -0.04 1.90 1.85 1dhmA1 ARG 61 HB3 -0.14 0.12 0.20 -0.04 1.80 1.94 1dhmA1 ARG 61 HG2 -0.19 -0.05 -0.16 -0.04 1.67 1.23 1dhmA1 ARG 61 HG3 0.21 0.00 -0.19 -0.04 1.67 1.64 1dhmA1 ARG 61 HD2 -0.06 0.04 -0.44 -0.04 3.22 2.72 1dhmA1 ARG 61 HD3 0.05 -0.04 -0.13 -0.04 3.22 3.06 1dhmA1 ASP 62 H -0.14 0.40 -0.01 -0.55 8.40 8.11 1dhmA1 ASP 62 HA -0.06 0.03 0.34 -0.75 4.63 4.20 1dhmA1 ASP 62 HB2 -0.06 0.01 0.12 -0.04 2.71 2.74 1dhmA1 ASP 62 HB3 -0.06 0.07 -0.05 -0.04 2.70 2.61 1dhmA1 ASP 63 H -0.10 0.31 -0.51 -0.55 8.40 7.55 1dhmA1 ASP 63 HA -0.06 0.07 0.35 -0.75 4.63 4.24 1dhmA1 ASP 63 HB2 -0.04 0.07 0.14 -0.04 2.71 2.83 1dhmA1 ASP 63 HB3 -0.01 -0.04 -0.06 -0.04 2.70 2.55 1dhmA1 PHE 64 H -0.06 0.39 -0.36 -0.55 8.34 7.76 1dhmA1 PHE 64 HA -0.05 -0.02 0.45 -0.75 4.62 4.25 1dhmA1 PHE 64 HB2 0.07 0.02 0.05 -0.04 3.15 3.24 1dhmA1 PHE 64 HB3 -0.43 0.17 0.22 -0.04 3.06 2.98 1dhmA1 PHE 64 HD2 0.10 0.03 -0.04 -0.04 7.28 7.33 1dhmA1 PHE 64 HE2 0.13 -0.04 -0.13 -0.04 7.38 7.30 1dhmA1 PHE 64 HZ 0.10 -0.04 -0.13 -0.04 7.32 7.21 1dhmA1 LEU 65 H -0.00 0.42 -0.08 -0.55 8.37 8.16 1dhmA1 LEU 65 HA -0.77 0.03 0.36 -0.75 4.35 3.22 1dhmA1 LEU 65 HB2 -0.08 -0.01 0.05 -0.04 1.64 1.56 1dhmA1 LEU 65 HB3 0.08 -0.08 0.02 -0.04 1.64 1.62 1dhmA1 LEU 65 HG -0.07 0.16 0.02 -0.04 1.64 1.71 1dhmA1 LEU 65 HD13 -0.05 -0.00 -0.19 -0.04 0.93 0.64 1dhmA1 LEU 65 HD23 0.05 -0.00 -0.13 -0.04 0.89 0.77 1dhmA1 ASN 66 H -0.18 0.13 -0.92 -0.55 8.53 7.01 1dhmA1 ASN 66 HA -0.13 0.15 0.82 -0.75 4.76 4.85 1dhmA1 ASN 66 HB2 -0.08 0.21 0.08 -0.04 2.88 3.04 1dhmA1 ASN 66 HB3 -0.07 -0.08 0.10 -0.04 2.79 2.70 1dhmA1 ASN 66 HD21 -0.05 -0.00 -0.06 -0.04 7.03 6.88 1dhmA1 ASN 66 HD22 -0.04 -0.08 -0.05 -0.04 7.74 7.53 1dhmA1 THR 67 H -0.25 0.26 -0.18 -0.55 8.28 7.56 1dhmA1 THR 67 HA -0.12 0.12 0.94 -0.75 4.39 4.58 1dhmA1 THR 67 HB -0.12 -0.03 0.21 -0.04 4.32 4.35 1dhmA1 THR 67 HG23 -0.08 -0.04 -0.10 -0.04 1.22 0.96 1dhmA1 VAL 68 H -0.37 0.19 0.22 -0.55 8.24 7.73 1dhmA1 VAL 68 HA -1.20 -0.01 0.39 -0.75 4.13 2.56 1dhmA1 VAL 68 HB -0.77 -0.01 0.07 -0.04 2.12 1.38 1dhmA1 VAL 68 HG13 -0.45 -0.02 0.05 -0.04 0.97 0.51 1dhmA1 VAL 68 HG23 -0.15 -0.04 -0.30 -0.04 0.95 0.42 1dhmA1 LYS 69 H -0.29 0.08 0.09 -0.55 8.42 7.74 1dhmA1 LYS 69 HA -0.13 0.15 0.48 -0.75 4.32 4.07 1dhmA1 LYS 69 HB2 -0.01 -0.03 0.17 -0.04 1.87 1.95 1dhmA1 LYS 69 HB3 -0.00 -0.05 0.17 -0.04 1.79 1.86 1dhmA1 LYS 69 HG2 -0.05 0.07 0.01 -0.04 1.46 1.45 1dhmA1 LYS 69 HG3 -0.04 0.02 0.01 -0.04 1.46 1.41 1dhmA1 LYS 69 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 1dhmA1 LYS 69 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 1dhmA1 LYS 69 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1dhmA1 LYS 69 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 1dhmA1 ILE 70 H -0.16 0.41 0.08 -0.55 8.25 8.02 1dhmA1 ILE 70 HA -0.01 -0.00 0.31 -0.75 4.18 3.72 1dhmA1 ILE 70 HB -0.16 0.11 0.05 -0.04 1.89 1.84 1dhmA1 ILE 70 HG12 0.07 -0.07 -0.10 -0.04 1.49 1.35 1dhmA1 ILE 70 HG13 0.06 -0.03 -0.03 -0.04 1.21 1.17 1dhmA1 ILE 70 HG23 -0.02 -0.01 -0.31 -0.04 0.93 0.55 1dhmA1 ILE 70 HD13 -0.23 0.01 -0.13 -0.04 0.88 0.49 1dhmA1 PRO 71 HA 0.01 0.10 0.47 -0.51 4.44 4.51 1dhmA1 PRO 71 HB2 0.02 -0.14 -0.01 -0.04 2.28 2.10 1dhmA1 PRO 71 HB3 0.02 0.08 0.09 -0.04 2.02 2.17 1dhmA1 PRO 71 HG2 0.04 -0.05 0.02 -0.04 2.03 1.99 1dhmA1 PRO 71 HG3 0.04 0.06 0.03 -0.04 2.03 2.12 1dhmA1 PRO 71 HD2 0.04 0.08 0.12 -0.04 3.68 3.88 1dhmA1 PRO 71 HD3 0.05 0.19 0.17 -0.04 3.65 4.01 1dhmA1 ASN 72 H 0.00 0.13 0.18 -0.55 8.53 8.30 1dhmA1 ASN 72 HA -0.00 0.18 0.41 -0.75 4.76 4.59 1dhmA1 ASN 72 HB2 -0.00 0.05 0.11 -0.04 2.88 2.99 1dhmA1 ASN 72 HB3 -0.00 -0.07 0.17 -0.04 2.79 2.85 1dhmA1 ASN 72 HD21 0.00 -0.09 -0.03 -0.04 7.03 6.87 1dhmA1 ASN 72 HD22 0.00 0.00 -0.13 -0.04 7.74 7.57 1dhmA1 THR 73 H 0.01 -0.04 -0.19 -0.55 8.28 7.51 1dhmA1 THR 73 HA 0.01 0.06 0.34 -0.75 4.39 4.05 1dhmA1 THR 73 HB 0.01 -0.06 -0.08 -0.04 4.32 4.16 1dhmA1 THR 73 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.18 1dhmA1 VAL 74 H 0.02 0.09 -0.63 -0.55 8.24 7.16 1dhmA1 VAL 74 HA 0.02 0.27 0.75 -0.75 4.13 4.41 1dhmA1 VAL 74 HB 0.03 -0.16 -0.07 -0.04 2.12 1.88 1dhmA1 VAL 74 HG13 0.05 0.05 -0.26 -0.04 0.97 0.77 1dhmA1 VAL 74 HG23 0.03 -0.09 -0.32 -0.04 0.95 0.54 1dhmA1 SER 75 H 0.03 0.18 0.20 -0.55 8.46 8.32 1dhmA1 SER 75 HA 0.03 0.16 0.83 -0.75 4.49 4.75 1dhmA1 SER 75 HB2 0.02 0.10 -0.03 -0.04 3.95 4.00 1dhmA1 SER 75 HB3 0.02 -0.03 0.10 -0.04 3.93 3.98 1dhmA1 VAL 76 H 0.05 0.19 0.11 -0.55 8.24 8.04 1dhmA1 VAL 76 HA 0.15 0.10 0.59 -0.75 4.13 4.22 1dhmA1 VAL 76 HB 0.21 -0.05 -0.05 -0.04 2.12 2.19 1dhmA1 VAL 76 HG13 0.08 0.01 -0.08 -0.04 0.97 0.94 1dhmA1 VAL 76 HG23 0.03 0.01 0.04 -0.04 0.95 0.99 1dhmA1 SER 77 H 0.16 0.16 0.25 -0.55 8.46 8.49 1dhmA1 SER 77 HA 0.09 0.16 0.98 -0.75 4.49 4.97 1dhmA1 SER 77 HB2 0.14 0.10 0.07 -0.04 3.95 4.22 1dhmA1 SER 77 HB3 0.19 -0.04 0.12 -0.04 3.93 4.16 1dhmA1 THR 78 H 0.08 0.14 0.13 -0.55 8.28 8.08 1dhmA1 THR 78 HA 0.10 0.01 0.41 -0.75 4.39 4.15 1dhmA1 THR 78 HB 0.07 -0.01 0.10 -0.04 4.32 4.44 1dhmA1 THR 78 HG23 0.05 -0.02 -0.06 -0.04 1.22 1.16 1dhmA1 GLY 79 H 0.09 0.21 0.39 -0.55 8.43 8.58 1dhmA1 GLY 79 HA2 0.10 0.12 0.74 -0.51 4.01 4.46 1dhmA1 GLY 79 HA3 0.02 0.02 0.25 -0.51 4.01 3.79 1dhmA1 TYR 80 H 0.14 0.23 0.01 -0.55 8.29 8.12 1dhmA1 TYR 80 HA 0.02 0.03 0.78 -0.75 4.56 4.64 1dhmA1 TYR 80 HB2 0.03 0.07 -0.21 -0.04 3.06 2.91 1dhmA1 TYR 80 HB3 0.03 0.05 0.09 -0.04 2.98 3.10 1dhmA1 TYR 80 HD2 0.02 0.02 -0.09 -0.04 7.15 7.05 1dhmA1 TYR 80 HE2 0.01 -0.15 0.01 -0.04 6.85 6.68 1dhmA1 MET 81 H 0.18 0.39 0.19 -0.55 8.47 8.68 1dhmA1 MET 81 HA -0.03 0.10 0.43 -0.75 4.52 4.27 1dhmA1 MET 81 HB2 0.02 0.10 0.14 -0.04 2.15 2.37 1dhmA1 MET 81 HB3 0.00 -0.22 0.01 -0.04 2.03 1.79 1dhmA1 MET 81 HG2 -0.04 0.00 0.00 -0.04 2.63 2.55 1dhmA1 MET 81 HG3 -0.03 0.01 0.04 -0.04 2.56 2.54 1dhmA1 MET 81 HE3 -0.05 -0.00 -0.04 -0.04 2.10 1.97 1dhmA1 THR 82 H 0.17 0.10 -0.18 -0.55 8.28 7.81 1dhmA1 THR 82 HA -0.03 -0.16 0.26 -0.75 4.39 3.71 1dhmA1 THR 82 HB -0.29 0.11 0.18 -0.04 4.32 4.29 1dhmA1 THR 82 HG23 -0.54 -0.02 0.04 -0.04 1.22 0.66 1dhmA1 ILE 83 H 0.00 -0.06 -0.47 -0.55 8.25 7.18 1dhmA1 ILE 83 HA -0.02 0.21 0.49 -0.75 4.18 4.11 1dhmA1 ILE 83 HB -0.05 0.16 -0.29 -0.04 1.89 1.68 1dhmA1 ILE 83 HG12 -0.03 -0.01 0.02 -0.04 1.49 1.43 1dhmA1 ILE 83 HG13 -0.03 0.03 0.01 -0.04 1.21 1.18 1dhmA1 ILE 83 HG23 -0.03 -0.03 -0.08 -0.04 0.93 0.74 1dhmA1 ILE 83 HD13 -0.04 -0.01 -0.02 -0.04 0.88 0.78