============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 7 0.840 27.053 -14.374 15.243 -99.200 -91.000 PHE 16 1.000 18.599 -23.708 11.725 -99.200 -91.000 PHE 27 1.000 23.916 0.643 4.418 -99.200 -91.000 PHE 44 1.000 9.656 -5.138 3.413 -99.200 -91.000 TYR 57 0.840 28.815 11.647 6.190 -99.200 -91.000 PHE 63 1.000 31.268 5.305 -0.770 -99.200 -91.000 HIS 71 0.900 16.523 -12.404 15.458 -99.200 -91.000 TRP 83 1.040 11.959 -1.966 0.260 -99.200 -91.000 TRP6 83 1.020 13.228 -0.536 1.681 -99.200 -91.000 HIS 87 0.900 15.029 0.932 -1.721 -99.200 -91.000 HIS 88 0.900 20.843 -0.531 -7.120 -99.200 -91.000 TYR 96 0.840 19.771 -19.511 6.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dhxA1 LEU 2 HA 0.01 0.02 0.17 -0.75 4.35 3.79 3dhxA1 LEU 2 HB2 0.02 -0.04 0.06 -0.04 1.64 1.64 3dhxA1 LEU 2 HB3 0.02 -0.06 -0.08 -0.04 1.64 1.47 3dhxA1 LEU 2 HG 0.02 -0.01 0.02 -0.04 1.64 1.63 3dhxA1 LEU 2 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 3dhxA1 LEU 2 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 3dhxA1 ASP 3 H 0.02 0.15 0.06 -0.55 8.40 8.08 3dhxA1 ASP 3 HA 0.02 -0.02 0.27 -0.75 4.63 4.15 3dhxA1 ASP 3 HB2 0.01 -0.06 0.13 -0.04 2.71 2.75 3dhxA1 ASP 3 HB3 0.01 -0.01 0.04 -0.04 2.70 2.69 3dhxA1 ILE 4 H 0.02 0.06 -0.50 -0.55 8.25 7.28 3dhxA1 ILE 4 HA 0.01 0.18 0.35 -0.75 4.18 3.97 3dhxA1 ILE 4 HB 0.01 -0.03 0.02 -0.04 1.89 1.85 3dhxA1 ILE 4 HG12 0.04 -0.03 -0.16 -0.04 1.49 1.30 3dhxA1 ILE 4 HG13 0.08 0.02 -0.39 -0.04 1.21 0.88 3dhxA1 ILE 4 HG23 -0.01 0.06 -0.16 -0.04 0.93 0.78 3dhxA1 ILE 4 HD13 0.06 0.01 -0.23 -0.04 0.88 0.68 3dhxA1 PRO 5 HA 0.07 0.08 0.37 -0.51 4.44 4.45 3dhxA1 PRO 5 HB2 0.29 -0.16 0.02 -0.04 2.28 2.38 3dhxA1 PRO 5 HB3 0.12 0.07 0.08 -0.04 2.02 2.25 3dhxA1 PRO 5 HG2 0.16 0.09 0.02 -0.04 2.03 2.26 3dhxA1 PRO 5 HG3 0.08 0.09 0.02 -0.04 2.03 2.18 3dhxA1 PRO 5 HD2 0.07 0.09 0.11 -0.04 3.68 3.91 3dhxA1 PRO 5 HD3 0.02 0.20 0.10 -0.04 3.65 3.93 3dhxA1 GLU 6 H 0.05 0.19 0.20 -0.55 8.60 8.48 3dhxA1 GLU 6 HA 0.04 0.12 0.42 -0.75 4.29 4.11 3dhxA1 GLU 6 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 3dhxA1 GLU 6 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 3dhxA1 GLU 6 HG2 0.02 0.05 0.08 -0.04 2.34 2.46 3dhxA1 GLU 6 HG3 0.02 -0.02 0.12 -0.04 2.34 2.42 3dhxA1 ASP 7 H 0.03 0.05 -0.26 -0.55 8.40 7.68 3dhxA1 ASP 7 HA -0.05 0.10 0.38 -0.75 4.63 4.31 3dhxA1 ASP 7 HB2 -0.08 -0.05 -0.03 -0.04 2.71 2.51 3dhxA1 ASP 7 HB3 -0.24 0.07 -0.11 -0.04 2.70 2.38 3dhxA1 TYR 8 H 0.14 0.16 -0.32 -0.55 8.29 7.72 3dhxA1 TYR 8 HA 0.02 0.10 0.66 -0.75 4.56 4.59 3dhxA1 TYR 8 HB2 0.01 0.07 0.03 -0.04 3.06 3.12 3dhxA1 TYR 8 HB3 0.01 0.03 -0.11 -0.04 2.98 2.88 3dhxA1 TYR 8 HD2 0.02 -0.02 -0.05 -0.04 7.15 7.05 3dhxA1 TYR 8 HE2 0.03 0.02 -0.07 -0.04 6.85 6.79 3dhxA1 GLN 9 H 0.11 0.50 -0.07 -0.55 8.47 8.46 3dhxA1 GLN 9 HA 0.06 0.04 0.36 -0.75 4.36 4.07 3dhxA1 GLN 9 HB2 0.04 -0.01 0.15 -0.04 2.15 2.29 3dhxA1 GLN 9 HB3 0.03 0.01 -0.01 -0.04 2.02 2.01 3dhxA1 GLN 9 HG2 0.04 0.01 -0.01 -0.04 2.40 2.40 3dhxA1 GLN 9 HG3 0.06 0.04 -0.16 -0.04 2.39 2.29 3dhxA1 GLN 9 HE21 0.02 -0.06 0.01 -0.04 6.97 6.91 3dhxA1 GLN 9 HE22 0.04 0.32 -0.03 -0.04 7.69 7.97 3dhxA1 GLU 10 H 0.02 0.33 -0.51 -0.55 8.60 7.89 3dhxA1 GLU 10 HA 0.01 0.04 0.32 -0.75 4.29 3.91 3dhxA1 GLU 10 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 3dhxA1 GLU 10 HB3 -0.03 0.10 0.10 -0.04 1.99 2.13 3dhxA1 GLU 10 HG2 -0.02 -0.06 -0.02 -0.04 2.34 2.20 3dhxA1 GLU 10 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 3dhxA1 ARG 11 H -0.00 0.20 -0.16 -0.55 8.46 7.95 3dhxA1 ARG 11 HA 0.01 0.16 0.76 -0.75 4.34 4.52 3dhxA1 ARG 11 HB2 0.02 -0.10 0.10 -0.04 1.90 1.88 3dhxA1 ARG 11 HB3 -0.03 -0.05 0.06 -0.04 1.80 1.74 3dhxA1 ARG 11 HG2 -0.12 0.47 0.28 -0.04 1.67 2.25 3dhxA1 ARG 11 HG3 -0.14 -0.08 0.09 -0.04 1.67 1.50 3dhxA1 ARG 11 HD2 -0.09 -0.05 0.02 -0.04 3.22 3.06 3dhxA1 ARG 11 HD3 -0.24 -0.03 -0.03 -0.04 3.22 2.89 3dhxA1 LEU 12 H 0.07 0.44 -0.12 -0.55 8.37 8.22 3dhxA1 LEU 12 HA 0.13 0.06 0.35 -0.75 4.35 4.14 3dhxA1 LEU 12 HB2 0.11 0.26 0.03 -0.04 1.64 2.00 3dhxA1 LEU 12 HB3 0.07 0.01 -0.04 -0.04 1.64 1.63 3dhxA1 LEU 12 HG 0.03 0.03 -0.27 -0.04 1.64 1.39 3dhxA1 LEU 12 HD13 0.06 -0.02 -0.32 -0.04 0.93 0.60 3dhxA1 LEU 12 HD23 0.04 -0.03 -0.22 -0.04 0.89 0.64 3dhxA1 GLN 13 H 0.18 0.35 0.38 -0.55 8.47 8.83 3dhxA1 GLN 13 HA 0.10 0.10 0.84 -0.75 4.36 4.65 3dhxA1 GLN 13 HB2 0.12 0.07 0.01 -0.04 2.15 2.31 3dhxA1 GLN 13 HB3 0.39 0.13 0.20 -0.04 2.02 2.69 3dhxA1 GLN 13 HG2 0.38 0.30 -0.12 -0.04 2.40 2.92 3dhxA1 GLN 13 HG3 0.16 -0.24 0.03 -0.04 2.39 2.30 3dhxA1 GLN 13 HE21 -0.01 -0.07 -0.06 -0.04 6.97 6.79 3dhxA1 GLN 13 HE22 0.18 0.06 -0.05 -0.04 7.69 7.85 3dhxA1 ALA 14 H 0.10 0.16 0.14 -0.55 8.40 8.25 3dhxA1 ALA 14 HA 0.10 0.10 0.51 -0.75 4.34 4.30 3dhxA1 ALA 14 HB3 0.07 0.00 0.10 -0.04 1.41 1.54 3dhxA1 GLU 15 H 0.16 0.02 -0.10 -0.55 8.60 8.13 3dhxA1 GLU 15 HA 0.11 0.15 0.41 -0.75 4.29 4.20 3dhxA1 GLU 15 HB2 0.07 -0.07 0.06 -0.04 2.09 2.11 3dhxA1 GLU 15 HB3 0.10 -0.02 0.08 -0.04 1.99 2.11 3dhxA1 GLU 15 HG2 0.04 0.28 -0.04 -0.04 2.34 2.58 3dhxA1 GLU 15 HG3 0.03 -0.03 0.06 -0.04 2.34 2.36 3dhxA1 PRO 16 HA -0.80 0.10 0.52 -0.51 4.44 3.75 3dhxA1 PRO 16 HB2 -0.38 -0.04 -0.07 -0.04 2.28 1.75 3dhxA1 PRO 16 HB3 -0.95 0.03 0.06 -0.04 2.02 1.12 3dhxA1 PRO 16 HG2 -0.13 -0.01 0.02 -0.04 2.03 1.87 3dhxA1 PRO 16 HG3 -0.17 0.03 0.05 -0.04 2.03 1.89 3dhxA1 PRO 16 HD2 -0.01 0.03 0.22 -0.04 3.68 3.88 3dhxA1 PRO 16 HD3 0.00 0.23 0.20 -0.04 3.65 4.04 3dhxA1 PHE 17 H -0.57 0.24 0.11 -0.55 8.34 7.57 3dhxA1 PHE 17 HA -0.07 0.04 0.53 -0.75 4.62 4.37 3dhxA1 PHE 17 HB2 -0.03 -0.02 0.03 -0.04 3.15 3.09 3dhxA1 PHE 17 HB3 -0.04 0.16 -0.22 -0.04 3.06 2.93 3dhxA1 PHE 17 HD2 -0.00 0.20 -0.25 -0.04 7.28 7.19 3dhxA1 PHE 17 HE2 0.06 0.06 -0.17 -0.04 7.38 7.28 3dhxA1 PHE 17 HZ 0.06 -0.12 -0.61 -0.04 7.32 6.61 3dhxA1 THR 18 H 0.08 0.12 0.10 -0.55 8.28 8.03 3dhxA1 THR 18 HA -0.06 -0.03 0.34 -0.75 4.39 3.89 3dhxA1 THR 18 HB 0.05 0.04 0.06 -0.04 4.32 4.43 3dhxA1 THR 18 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 3dhxA1 ASP 19 H -0.05 0.04 0.22 -0.55 8.40 8.06 3dhxA1 ASP 19 HA -0.06 0.06 0.42 -0.75 4.63 4.30 3dhxA1 ASP 19 HB2 0.04 0.07 0.06 -0.04 2.71 2.84 3dhxA1 ASP 19 HB3 0.02 0.01 0.26 -0.04 2.70 2.95 3dhxA1 CYS 20 H -0.36 0.20 -0.08 -0.55 8.50 7.71 3dhxA1 CYS 20 HA -0.42 0.10 0.70 -0.75 4.58 4.21 3dhxA1 CYS 20 HB2 -0.84 -0.02 0.07 -0.04 2.97 2.13 3dhxA1 CYS 20 HB3 -2.65 0.05 0.10 -0.04 2.97 0.43 3dhxA1 VAL 21 H -0.09 0.62 0.29 -0.55 8.24 8.51 3dhxA1 VAL 21 HA -0.10 0.22 0.79 -0.75 4.13 4.29 3dhxA1 VAL 21 HB -0.39 0.15 0.07 -0.04 2.12 1.91 3dhxA1 VAL 21 HG13 -0.17 -0.00 -0.21 -0.04 0.97 0.54 3dhxA1 VAL 21 HG23 -0.11 0.01 -0.21 -0.04 0.95 0.61 3dhxA1 PRO 22 HA -0.24 0.26 0.87 -0.51 4.44 4.82 3dhxA1 PRO 22 HB2 -0.11 0.01 -0.06 -0.04 2.28 2.08 3dhxA1 PRO 22 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 3dhxA1 PRO 22 HG2 -0.04 -0.04 0.13 -0.04 2.03 2.04 3dhxA1 PRO 22 HG3 0.02 0.00 0.03 -0.04 2.03 2.04 3dhxA1 PRO 22 HD2 -0.07 0.36 0.34 -0.04 3.68 4.27 3dhxA1 PRO 22 HD3 0.05 0.09 0.08 -0.04 3.65 3.83 3dhxA1 MET 23 H -0.18 0.50 0.32 -0.55 8.47 8.56 3dhxA1 MET 23 HA -0.09 0.26 0.96 -0.75 4.52 4.90 3dhxA1 MET 23 HB2 -0.02 -0.01 0.01 -0.04 2.15 2.09 3dhxA1 MET 23 HB3 -0.10 -0.06 0.05 -0.04 2.03 1.88 3dhxA1 MET 23 HG2 -0.19 0.08 -0.07 -0.04 2.63 2.41 3dhxA1 MET 23 HG3 -0.35 -0.02 -0.02 -0.04 2.56 2.13 3dhxA1 MET 23 HE3 -0.33 -0.02 -0.07 -0.04 2.10 1.64 3dhxA1 LEU 24 H -0.08 0.65 0.27 -0.55 8.37 8.67 3dhxA1 LEU 24 HA -0.08 0.27 1.04 -0.75 4.35 4.83 3dhxA1 LEU 24 HB2 -0.02 -0.09 -0.11 -0.04 1.64 1.37 3dhxA1 LEU 24 HB3 -0.03 0.03 -0.19 -0.04 1.64 1.41 3dhxA1 LEU 24 HG -0.05 0.03 -0.34 -0.04 1.64 1.24 3dhxA1 LEU 24 HD13 -0.01 -0.00 -0.20 -0.04 0.93 0.68 3dhxA1 LEU 24 HD23 -0.07 0.02 -0.29 -0.04 0.89 0.51 3dhxA1 ARG 25 H -0.05 0.75 0.39 -0.55 8.46 9.00 3dhxA1 ARG 25 HA -0.02 0.29 1.07 -0.75 4.34 4.93 3dhxA1 ARG 25 HB2 -0.03 0.01 0.08 -0.04 1.90 1.93 3dhxA1 ARG 25 HB3 -0.02 -0.05 0.15 -0.04 1.80 1.84 3dhxA1 ARG 25 HG2 0.01 0.00 -0.31 -0.04 1.67 1.34 3dhxA1 ARG 25 HG3 0.00 0.01 0.01 -0.04 1.67 1.65 3dhxA1 ARG 25 HD2 -0.00 -0.02 -0.07 -0.04 3.22 3.09 3dhxA1 ARG 25 HD3 0.01 -0.03 -0.09 -0.04 3.22 3.08 3dhxA1 LEU 26 H 0.03 0.66 0.30 -0.55 8.37 8.81 3dhxA1 LEU 26 HA -0.02 0.35 0.90 -0.75 4.35 4.83 3dhxA1 LEU 26 HB2 0.14 -0.09 0.10 -0.04 1.64 1.75 3dhxA1 LEU 26 HB3 0.04 0.01 -0.05 -0.04 1.64 1.60 3dhxA1 LEU 26 HG 0.04 -0.01 -0.21 -0.04 1.64 1.42 3dhxA1 LEU 26 HD13 0.13 -0.01 -0.14 -0.04 0.93 0.86 3dhxA1 LEU 26 HD23 -0.01 0.02 -0.21 -0.04 0.89 0.65 3dhxA1 GLU 27 H -0.05 0.73 0.26 -0.55 8.60 8.99 3dhxA1 GLU 27 HA 0.13 0.31 1.13 -0.75 4.29 5.11 3dhxA1 GLU 27 HB2 0.04 -0.01 -0.06 -0.04 2.09 2.02 3dhxA1 GLU 27 HB3 0.02 -0.07 0.12 -0.04 1.99 2.01 3dhxA1 GLU 27 HG2 0.09 0.04 -0.27 -0.04 2.34 2.16 3dhxA1 GLU 27 HG3 0.11 0.08 0.09 -0.04 2.34 2.59 3dhxA1 PHE 28 H 0.38 0.53 0.29 -0.55 8.34 8.99 3dhxA1 PHE 28 HA 0.03 0.12 0.86 -0.75 4.62 4.88 3dhxA1 PHE 28 HB2 0.03 -0.07 0.03 -0.04 3.15 3.11 3dhxA1 PHE 28 HB3 -0.01 0.07 0.03 -0.04 3.06 3.11 3dhxA1 PHE 28 HD2 0.01 0.01 -0.08 -0.04 7.28 7.19 3dhxA1 PHE 28 HE2 0.03 0.00 -0.08 -0.04 7.38 7.29 3dhxA1 PHE 28 HZ 0.04 -0.07 -0.07 -0.04 7.32 7.18 3dhxA1 THR 29 H 0.08 0.12 0.21 -0.55 8.28 8.14 3dhxA1 THR 29 HA 0.31 0.18 1.03 -0.75 4.39 5.15 3dhxA1 THR 29 HB 0.13 -0.02 0.23 -0.04 4.32 4.61 3dhxA1 THR 29 HG23 0.07 0.01 -0.11 -0.04 1.22 1.15 3dhxA1 GLY 30 H -0.15 0.63 0.21 -0.55 8.43 8.57 3dhxA1 GLY 30 HA2 -0.91 -0.04 0.18 -0.51 4.01 2.72 3dhxA1 GLY 30 HA3 -0.16 0.25 1.01 -0.51 4.01 4.59 3dhxA1 GLN 31 H 0.02 -0.03 0.19 -0.55 8.47 8.10 3dhxA1 GLN 31 HA 0.01 0.11 0.55 -0.75 4.36 4.28 3dhxA1 GLN 31 HB2 0.27 -0.10 0.15 -0.04 2.15 2.44 3dhxA1 GLN 31 HB3 0.12 0.14 0.07 -0.04 2.02 2.32 3dhxA1 GLN 31 HG2 0.10 0.00 0.06 -0.04 2.40 2.52 3dhxA1 GLN 31 HG3 0.05 0.07 0.08 -0.04 2.39 2.56 3dhxA1 GLN 31 HE21 -0.02 0.21 -0.20 -0.04 6.97 6.92 3dhxA1 GLN 31 HE22 0.02 0.42 -0.02 -0.04 7.69 8.06 3dhxA1 SER 32 H 0.01 0.12 0.23 -0.55 8.46 8.27 3dhxA1 SER 32 HA 0.00 0.19 0.80 -0.75 4.49 4.73 3dhxA1 SER 32 HB2 0.03 -0.03 0.12 -0.04 3.95 4.02 3dhxA1 SER 32 HB3 0.03 -0.10 0.17 -0.04 3.93 3.99 3dhxA1 VAL 33 H 0.08 0.25 0.17 -0.55 8.24 8.19 3dhxA1 VAL 33 HA 0.02 0.13 0.46 -0.75 4.13 3.98 3dhxA1 VAL 33 HB -0.02 0.01 0.07 -0.04 2.12 2.13 3dhxA1 VAL 33 HG13 0.09 0.02 -0.01 -0.04 0.97 1.02 3dhxA1 VAL 33 HG23 -0.00 -0.00 -0.15 -0.04 0.95 0.75 3dhxA1 ASP 34 H 0.03 -0.01 -0.33 -0.55 8.40 7.54 3dhxA1 ASP 34 HA 0.02 0.09 0.34 -0.75 4.63 4.33 3dhxA1 ASP 34 HB2 0.03 0.03 0.02 -0.04 2.71 2.75 3dhxA1 ASP 34 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 3dhxA1 ALA 35 H 0.05 0.35 -0.49 -0.55 8.40 7.77 3dhxA1 ALA 35 HA 0.05 0.19 0.84 -0.75 4.34 4.67 3dhxA1 ALA 35 HB3 0.05 0.00 0.07 -0.04 1.41 1.50 3dhxA1 PRO 36 HA 0.07 0.13 0.36 -0.51 4.44 4.49 3dhxA1 PRO 36 HB2 0.04 -0.12 0.20 -0.04 2.28 2.36 3dhxA1 PRO 36 HB3 0.04 0.10 0.06 -0.04 2.02 2.17 3dhxA1 PRO 36 HG2 0.08 -0.03 0.05 -0.04 2.03 2.09 3dhxA1 PRO 36 HG3 0.05 0.08 0.08 -0.04 2.03 2.19 3dhxA1 PRO 36 HD2 0.08 0.07 0.10 -0.04 3.68 3.89 3dhxA1 PRO 36 HD3 0.05 0.43 0.31 -0.04 3.65 4.40 3dhxA1 LEU 37 H 0.16 0.47 0.06 -0.55 8.37 8.51 3dhxA1 LEU 37 HA 0.37 0.09 0.08 -0.75 4.35 4.14 3dhxA1 LEU 37 HB2 0.26 -0.04 0.10 -0.04 1.64 1.92 3dhxA1 LEU 37 HB3 0.27 0.04 -0.05 -0.04 1.64 1.86 3dhxA1 LEU 37 HG 0.10 0.01 -0.14 -0.04 1.64 1.57 3dhxA1 LEU 37 HD13 0.10 0.02 0.01 -0.04 0.93 1.02 3dhxA1 LEU 37 HD23 -0.32 0.01 -0.05 -0.04 0.89 0.49 3dhxA1 LEU 38 H 0.19 0.14 0.01 -0.55 8.37 8.16 3dhxA1 LEU 38 HA 0.14 0.10 0.51 -0.75 4.35 4.35 3dhxA1 LEU 38 HB2 0.10 -0.01 0.04 -0.04 1.64 1.73 3dhxA1 LEU 38 HB3 0.08 0.04 -0.02 -0.04 1.64 1.70 3dhxA1 LEU 38 HG 0.27 -0.03 -0.01 -0.04 1.64 1.83 3dhxA1 LEU 38 HD13 0.13 0.02 -0.07 -0.04 0.93 0.97 3dhxA1 LEU 38 HD23 0.14 0.01 -0.09 -0.04 0.89 0.91 3dhxA1 SER 39 H 0.06 0.08 -0.28 -0.55 8.46 7.77 3dhxA1 SER 39 HA 0.01 0.08 0.46 -0.75 4.49 4.28 3dhxA1 SER 39 HB2 0.02 0.06 0.05 -0.04 3.95 4.04 3dhxA1 SER 39 HB3 -0.00 0.03 -0.00 -0.04 3.93 3.91 3dhxA1 GLU 40 H 0.03 0.65 -0.04 -0.55 8.60 8.70 3dhxA1 GLU 40 HA -0.12 0.01 0.61 -0.75 4.29 4.04 3dhxA1 GLU 40 HB2 0.04 0.08 0.11 -0.04 2.09 2.27 3dhxA1 GLU 40 HB3 -0.01 0.09 0.10 -0.04 1.99 2.13 3dhxA1 GLU 40 HG2 0.11 0.01 -0.04 -0.04 2.34 2.39 3dhxA1 GLU 40 HG3 -0.59 -0.02 -0.15 -0.04 2.34 1.54 3dhxA1 THR 41 H -0.09 0.47 -0.15 -0.55 8.28 7.96 3dhxA1 THR 41 HA -0.25 0.01 0.41 -0.75 4.39 3.81 3dhxA1 THR 41 HB 0.13 -0.06 -0.02 -0.04 4.32 4.33 3dhxA1 THR 41 HG23 0.09 0.09 0.01 -0.04 1.22 1.37 3dhxA1 ALA 42 H -0.03 0.44 -0.21 -0.55 8.40 8.06 3dhxA1 ALA 42 HA 0.00 0.14 0.64 -0.75 4.34 4.36 3dhxA1 ALA 42 HB3 -0.01 0.01 0.14 -0.04 1.41 1.51 3dhxA1 ARG 43 H -0.11 0.33 -0.19 -0.55 8.46 7.94 3dhxA1 ARG 43 HA -0.08 0.11 0.67 -0.75 4.34 4.28 3dhxA1 ARG 43 HB2 -0.12 0.06 0.20 -0.04 1.90 1.99 3dhxA1 ARG 43 HB3 -0.11 -0.01 -0.01 -0.04 1.80 1.62 3dhxA1 ARG 43 HG2 -0.06 -0.01 0.02 -0.04 1.67 1.59 3dhxA1 ARG 43 HG3 -0.06 0.03 0.01 -0.04 1.67 1.61 3dhxA1 ARG 43 HD2 -0.05 -0.01 0.00 -0.04 3.22 3.11 3dhxA1 ARG 43 HD3 -0.04 -0.03 -0.00 -0.04 3.22 3.11 3dhxA1 ARG 44 H -0.31 0.63 0.13 -0.55 8.46 8.36 3dhxA1 ARG 44 HA -0.40 0.02 0.37 -0.75 4.34 3.57 3dhxA1 ARG 44 HB2 -0.59 0.08 0.15 -0.04 1.90 1.49 3dhxA1 ARG 44 HB3 -1.20 -0.02 0.07 -0.04 1.80 0.60 3dhxA1 ARG 44 HG2 -1.24 -0.01 -0.04 -0.04 1.67 0.34 3dhxA1 ARG 44 HG3 -0.53 -0.03 0.04 -0.04 1.67 1.11 3dhxA1 ARG 44 HD2 -1.55 -0.00 -0.09 -0.04 3.22 1.53 3dhxA1 ARG 44 HD3 -0.71 -0.02 -0.05 -0.04 3.22 2.40 3dhxA1 PHE 45 H -0.20 0.50 -0.19 -0.55 8.34 7.90 3dhxA1 PHE 45 HA -0.10 0.20 0.88 -0.75 4.62 4.85 3dhxA1 PHE 45 HB2 -0.13 0.08 0.01 -0.04 3.15 3.08 3dhxA1 PHE 45 HB3 -0.08 0.01 0.09 -0.04 3.06 3.04 3dhxA1 PHE 45 HD2 -0.22 -0.01 -0.04 -0.04 7.28 6.97 3dhxA1 PHE 45 HE2 -0.73 -0.02 -0.09 -0.04 7.38 6.50 3dhxA1 PHE 45 HZ -0.25 -0.01 -0.08 -0.04 7.32 6.94 3dhxA1 ASN 46 H -0.05 0.17 -0.48 -0.55 8.53 7.62 3dhxA1 ASN 46 HA -0.01 0.25 0.36 -0.75 4.76 4.60 3dhxA1 ASN 46 HB2 -0.02 0.04 -0.10 -0.04 2.88 2.76 3dhxA1 ASN 46 HB3 0.02 -0.00 0.05 -0.04 2.79 2.81 3dhxA1 ASN 46 HD21 0.00 -0.04 0.05 -0.04 7.03 7.00 3dhxA1 ASN 46 HD22 0.01 -0.05 0.06 -0.04 7.74 7.72 3dhxA1 VAL 47 H 0.04 0.17 -0.05 -0.55 8.24 7.85 3dhxA1 VAL 47 HA 0.05 0.30 1.12 -0.75 4.13 4.84 3dhxA1 VAL 47 HB 0.05 0.04 -0.05 -0.04 2.12 2.12 3dhxA1 VAL 47 HG13 0.04 0.01 -0.35 -0.04 0.97 0.63 3dhxA1 VAL 47 HG23 0.06 -0.00 -0.36 -0.04 0.95 0.60 3dhxA1 ASN 48 H 0.09 0.56 0.34 -0.55 8.53 8.96 3dhxA1 ASN 48 HA 0.03 0.17 0.94 -0.75 4.76 5.15 3dhxA1 ASN 48 HB2 0.06 -0.03 0.14 -0.04 2.88 3.00 3dhxA1 ASN 48 HB3 0.00 -0.01 -0.08 -0.04 2.79 2.67 3dhxA1 ASN 48 HD21 -0.02 0.01 -0.06 -0.04 7.03 6.92 3dhxA1 ASN 48 HD22 -0.05 -0.02 -0.04 -0.04 7.74 7.59 3dhxA1 ASN 49 H 0.04 0.22 0.06 -0.55 8.53 8.30 3dhxA1 ASN 49 HA 0.07 0.29 0.89 -0.75 4.76 5.26 3dhxA1 ASN 49 HB2 0.05 -0.03 0.13 -0.04 2.88 2.99 3dhxA1 ASN 49 HB3 0.06 -0.00 -0.04 -0.04 2.79 2.77 3dhxA1 ASN 49 HD21 0.06 -0.01 -0.14 -0.04 7.03 6.90 3dhxA1 ASN 49 HD22 0.05 0.06 -0.03 -0.04 7.74 7.78 3dhxA1 ASN 50 H 0.11 0.66 0.19 -0.55 8.53 8.94 3dhxA1 ASN 50 HA 0.03 0.09 0.53 -0.75 4.76 4.65 3dhxA1 ASN 50 HB2 0.14 -0.06 0.16 -0.04 2.88 3.07 3dhxA1 ASN 50 HB3 0.05 0.06 -0.04 -0.04 2.79 2.83 3dhxA1 ASN 50 HD21 -0.25 0.01 -0.07 -0.04 7.03 6.68 3dhxA1 ASN 50 HD22 -0.07 0.02 -0.05 -0.04 7.74 7.60 3dhxA1 ILE 51 H 0.02 0.16 0.18 -0.55 8.25 8.07 3dhxA1 ILE 51 HA 0.02 0.08 0.57 -0.75 4.18 4.10 3dhxA1 ILE 51 HB 0.02 -0.01 0.12 -0.04 1.89 1.98 3dhxA1 ILE 51 HG12 0.03 0.00 -0.07 -0.04 1.49 1.41 3dhxA1 ILE 51 HG13 0.03 0.06 -0.02 -0.04 1.21 1.23 3dhxA1 ILE 51 HG23 0.01 0.02 -0.23 -0.04 0.93 0.68 3dhxA1 ILE 51 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 3dhxA1 ILE 52 H -0.02 0.77 0.52 -0.55 8.25 8.97 3dhxA1 ILE 52 HA 0.03 0.11 0.82 -0.75 4.18 4.39 3dhxA1 ILE 52 HB -0.12 0.01 -0.01 -0.04 1.89 1.73 3dhxA1 ILE 52 HG12 -0.01 -0.00 -0.09 -0.04 1.49 1.35 3dhxA1 ILE 52 HG13 -0.05 0.03 -0.14 -0.04 1.21 1.00 3dhxA1 ILE 52 HG23 -0.08 -0.02 -0.10 -0.04 0.93 0.69 3dhxA1 ILE 52 HD13 -0.60 -0.01 -0.22 -0.04 0.88 0.00 3dhxA1 SER 53 H -0.01 0.41 0.38 -0.55 8.46 8.70 3dhxA1 SER 53 HA 0.01 0.15 0.58 -0.75 4.49 4.47 3dhxA1 SER 53 HB2 0.01 0.01 0.06 -0.04 3.95 3.99 3dhxA1 SER 53 HB3 0.02 0.12 -0.01 -0.04 3.93 4.01 3dhxA1 ALA 54 H 0.01 0.32 0.23 -0.55 8.40 8.41 3dhxA1 ALA 54 HA 0.02 0.16 0.82 -0.75 4.34 4.58 3dhxA1 ALA 54 HB3 0.00 0.02 -0.03 -0.04 1.41 1.36 3dhxA1 GLN 55 H 0.03 0.77 0.20 -0.55 8.47 8.92 3dhxA1 GLN 55 HA 0.02 0.13 0.69 -0.75 4.36 4.44 3dhxA1 GLN 55 HB2 0.03 -0.03 0.25 -0.04 2.15 2.35 3dhxA1 GLN 55 HB3 0.03 0.02 0.16 -0.04 2.02 2.19 3dhxA1 GLN 55 HG2 0.02 -0.10 -0.40 -0.04 2.40 1.88 3dhxA1 GLN 55 HG3 0.02 0.01 -0.03 -0.04 2.39 2.35 3dhxA1 GLN 55 HE21 0.01 -0.01 0.08 -0.04 6.97 7.01 3dhxA1 GLN 55 HE22 0.02 -0.04 0.09 -0.04 7.69 7.72 3dhxA1 MET 56 H 0.01 0.22 -0.05 -0.55 8.47 8.10 3dhxA1 MET 56 HA 0.03 0.12 1.03 -0.75 4.52 4.95 3dhxA1 MET 56 HB2 -0.05 -0.00 0.04 -0.04 2.15 2.10 3dhxA1 MET 56 HB3 -0.09 0.04 -0.15 -0.04 2.03 1.78 3dhxA1 MET 56 HG2 -0.00 0.06 -0.32 -0.04 2.63 2.33 3dhxA1 MET 56 HG3 -0.10 0.00 -0.16 -0.04 2.56 2.26 3dhxA1 MET 56 HE3 -0.80 -0.00 -0.17 -0.04 2.10 1.09 3dhxA1 ASP 57 H 0.08 0.55 0.29 -0.55 8.40 8.77 3dhxA1 ASP 57 HA 0.07 0.13 0.85 -0.75 4.63 4.93 3dhxA1 ASP 57 HB2 0.13 0.15 0.18 -0.04 2.71 3.13 3dhxA1 ASP 57 HB3 0.10 -0.03 -0.05 -0.04 2.70 2.68 3dhxA1 TYR 58 H 0.16 0.19 0.11 -0.55 8.29 8.20 3dhxA1 TYR 58 HA -0.02 0.32 0.84 -0.75 4.56 4.94 3dhxA1 TYR 58 HB2 -0.03 0.01 0.01 -0.04 3.06 3.02 3dhxA1 TYR 58 HB3 -0.00 -0.02 0.21 -0.04 2.98 3.13 3dhxA1 TYR 58 HD2 -0.03 0.01 -0.10 -0.04 7.15 6.99 3dhxA1 TYR 58 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.68 3dhxA1 ALA 59 H -0.06 0.66 0.18 -0.55 8.40 8.63 3dhxA1 ALA 59 HA -0.02 0.13 0.94 -0.75 4.34 4.65 3dhxA1 ALA 59 HB3 0.21 0.02 -0.05 -0.04 1.41 1.55 3dhxA1 GLY 60 H -0.04 0.17 0.14 -0.55 8.43 8.16 3dhxA1 GLY 60 HA2 -0.04 0.04 0.33 -0.51 4.01 3.83 3dhxA1 GLY 60 HA3 0.02 0.11 0.41 -0.51 4.01 4.05 3dhxA1 GLY 61 H -0.46 0.04 -0.41 -0.55 8.43 7.05 3dhxA1 GLY 61 HA2 -0.86 -0.02 0.21 -0.51 4.01 2.82 3dhxA1 GLY 61 HA3 -0.21 0.08 0.36 -0.51 4.01 3.73 3dhxA1 VAL 62 H -0.43 0.38 -0.44 -0.55 8.24 7.20 3dhxA1 VAL 62 HA -0.13 0.07 0.75 -0.75 4.13 4.06 3dhxA1 VAL 62 HB -0.28 0.06 -0.19 -0.04 2.12 1.67 3dhxA1 VAL 62 HG13 -0.11 -0.00 -0.19 -0.04 0.97 0.63 3dhxA1 VAL 62 HG23 -0.57 0.02 -0.18 -0.04 0.95 0.17 3dhxA1 LYS 63 H -0.24 0.53 0.08 -0.55 8.42 8.23 3dhxA1 LYS 63 HA -0.08 0.31 0.85 -0.75 4.32 4.65 3dhxA1 LYS 63 HB2 -0.02 -0.05 0.12 -0.04 1.87 1.88 3dhxA1 LYS 63 HB3 -0.16 -0.03 -0.11 -0.04 1.79 1.44 3dhxA1 LYS 63 HG2 -0.02 0.02 -0.19 -0.04 1.46 1.22 3dhxA1 LYS 63 HG3 0.03 -0.08 -0.25 -0.04 1.46 1.12 3dhxA1 LYS 63 HD2 -0.03 -0.06 -0.17 -0.04 1.69 1.39 3dhxA1 LYS 63 HD3 -0.01 0.09 -0.36 -0.04 1.68 1.37 3dhxA1 LYS 63 HE2 -0.67 -0.05 -0.09 -0.04 2.99 2.14 3dhxA1 LYS 63 HE3 -0.37 -0.01 -0.11 -0.04 2.99 2.46 3dhxA1 PHE 64 H 0.07 0.70 0.34 -0.55 8.34 8.90 3dhxA1 PHE 64 HA 0.10 0.24 0.84 -0.75 4.62 5.05 3dhxA1 PHE 64 HB2 0.02 -0.05 0.13 -0.04 3.15 3.21 3dhxA1 PHE 64 HB3 0.03 0.04 0.01 -0.04 3.06 3.11 3dhxA1 PHE 64 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.16 3dhxA1 PHE 64 HE2 -0.02 0.10 -0.24 -0.04 7.38 7.18 3dhxA1 PHE 64 HZ -0.02 0.02 -0.10 -0.04 7.32 7.19 3dhxA1 GLY 65 H 0.24 0.44 0.36 -0.55 8.43 8.93 3dhxA1 GLY 65 HA2 0.12 0.05 0.35 -0.51 4.01 4.02 3dhxA1 GLY 65 HA3 0.10 0.11 1.06 -0.51 4.01 4.78 3dhxA1 ILE 66 H 0.07 0.59 0.32 -0.55 8.25 8.68 3dhxA1 ILE 66 HA 0.12 0.40 1.03 -0.75 4.18 4.97 3dhxA1 ILE 66 HB 0.04 -0.10 0.09 -0.04 1.89 1.89 3dhxA1 ILE 66 HG12 0.06 -0.07 -0.02 -0.04 1.49 1.41 3dhxA1 ILE 66 HG13 0.04 0.03 -0.02 -0.04 1.21 1.22 3dhxA1 ILE 66 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 3dhxA1 ILE 66 HD13 0.06 0.04 -0.11 -0.04 0.88 0.83 3dhxA1 MET 67 H 0.09 0.63 0.40 -0.55 8.47 9.04 3dhxA1 MET 67 HA 0.03 0.13 0.98 -0.75 4.52 4.91 3dhxA1 MET 67 HB2 0.11 -0.07 -0.00 -0.04 2.15 2.16 3dhxA1 MET 67 HB3 0.05 0.09 -0.01 -0.04 2.03 2.11 3dhxA1 MET 67 HG2 0.03 0.01 -0.04 -0.04 2.63 2.58 3dhxA1 MET 67 HG3 0.11 -0.07 -0.51 -0.04 2.56 2.04 3dhxA1 MET 67 HE3 0.06 0.01 -0.11 -0.04 2.10 2.02 3dhxA1 LEU 68 H -0.00 0.47 0.32 -0.55 8.37 8.60 3dhxA1 LEU 68 HA -0.04 0.42 1.19 -0.75 4.35 5.17 3dhxA1 LEU 68 HB2 -0.07 -0.15 0.20 -0.04 1.64 1.58 3dhxA1 LEU 68 HB3 -0.15 0.05 0.10 -0.04 1.64 1.59 3dhxA1 LEU 68 HG -0.02 -0.08 -0.10 -0.04 1.64 1.39 3dhxA1 LEU 68 HD13 -0.05 0.03 0.03 -0.04 0.93 0.89 3dhxA1 LEU 68 HD23 -0.05 0.04 0.02 -0.04 0.89 0.86 3dhxA1 THR 69 H -0.06 0.61 0.39 -0.55 8.28 8.67 3dhxA1 THR 69 HA -0.02 0.15 1.07 -0.75 4.39 4.84 3dhxA1 THR 69 HB 0.03 0.09 -0.09 -0.04 4.32 4.31 3dhxA1 THR 69 HG23 0.04 -0.01 -0.38 -0.04 1.22 0.82 3dhxA1 GLU 70 H 0.05 0.46 0.31 -0.55 8.60 8.87 3dhxA1 GLU 70 HA -0.03 0.33 0.86 -0.75 4.29 4.69 3dhxA1 GLU 70 HB2 0.27 -0.07 -0.01 -0.04 2.09 2.23 3dhxA1 GLU 70 HB3 -0.02 0.07 0.00 -0.04 1.99 2.01 3dhxA1 GLU 70 HG2 0.07 0.03 -0.05 -0.04 2.34 2.34 3dhxA1 GLU 70 HG3 0.08 -0.04 -0.06 -0.04 2.34 2.28 3dhxA1 MET 71 H -0.08 0.56 0.17 -0.55 8.47 8.58 3dhxA1 MET 71 HA 0.08 0.36 1.14 -0.75 4.52 5.34 3dhxA1 MET 71 HB2 0.01 -0.06 -0.14 -0.04 2.15 1.91 3dhxA1 MET 71 HB3 -0.02 -0.02 0.08 -0.04 2.03 2.02 3dhxA1 MET 71 HG2 0.02 0.03 -0.25 -0.04 2.63 2.39 3dhxA1 MET 71 HG3 0.04 0.01 -0.12 -0.04 2.56 2.44 3dhxA1 MET 71 HE3 0.02 -0.01 -0.21 -0.04 2.10 1.86 3dhxA1 HIS 72 H 0.19 0.58 0.33 -0.55 8.41 8.97 3dhxA1 HIS 72 HA 0.01 0.16 0.91 -0.75 4.63 4.96 3dhxA1 HIS 72 HB2 0.02 -0.09 0.16 -0.04 3.26 3.31 3dhxA1 HIS 72 HB3 0.02 0.04 0.02 -0.04 3.20 3.24 3dhxA1 HIS 72 HD2 0.03 0.02 -0.33 -0.04 6.97 6.64 3dhxA1 HIS 72 HE1 0.05 -0.03 -0.04 -0.04 7.75 7.68 3dhxA1 GLY 73 H 0.03 0.37 0.27 -0.55 8.43 8.55 3dhxA1 GLY 73 HA2 0.05 0.08 0.36 -0.51 4.01 3.99 3dhxA1 GLY 73 HA3 0.04 0.16 0.60 -0.51 4.01 4.30 3dhxA1 THR 74 H 0.02 0.21 0.19 -0.55 8.28 8.14 3dhxA1 THR 74 HA -0.00 0.14 0.61 -0.75 4.39 4.38 3dhxA1 THR 74 HB 0.00 -0.05 0.21 -0.04 4.32 4.44 3dhxA1 THR 74 HG23 0.01 0.06 0.12 -0.04 1.22 1.37 3dhxA1 GLN 75 H -0.02 0.15 0.23 -0.55 8.47 8.28 3dhxA1 GLN 75 HA -0.03 0.17 0.46 -0.75 4.36 4.20 3dhxA1 GLN 75 HB2 -0.05 0.06 0.17 -0.04 2.15 2.29 3dhxA1 GLN 75 HB3 -0.03 -0.05 0.21 -0.04 2.02 2.11 3dhxA1 GLN 75 HG2 -0.03 0.00 -0.22 -0.04 2.40 2.11 3dhxA1 GLN 75 HG3 -0.04 0.02 -0.00 -0.04 2.39 2.32 3dhxA1 GLN 75 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 3dhxA1 GLN 75 HE22 -0.03 -0.03 0.03 -0.04 7.69 7.62 3dhxA1 GLN 76 H -0.01 0.08 -0.05 -0.55 8.47 7.95 3dhxA1 GLN 76 HA -0.02 0.10 0.51 -0.75 4.36 4.20 3dhxA1 GLN 76 HB2 -0.00 0.02 0.10 -0.04 2.15 2.23 3dhxA1 GLN 76 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 3dhxA1 GLN 76 HG2 0.02 0.04 -0.32 -0.04 2.40 2.11 3dhxA1 GLN 76 HG3 0.01 0.01 -0.00 -0.04 2.39 2.37 3dhxA1 GLN 76 HE21 0.01 0.02 -0.00 -0.04 6.97 6.96 3dhxA1 GLN 76 HE22 0.01 -0.00 -0.00 -0.04 7.69 7.65 3dhxA1 ASP 77 H 0.01 0.02 -0.28 -0.55 8.40 7.60 3dhxA1 ASP 77 HA 0.04 0.08 0.44 -0.75 4.63 4.43 3dhxA1 ASP 77 HB2 0.02 -0.14 0.10 -0.04 2.71 2.65 3dhxA1 ASP 77 HB3 0.06 0.28 -0.03 -0.04 2.70 2.97 3dhxA1 THR 78 H -0.02 0.53 -0.28 -0.55 8.28 7.96 3dhxA1 THR 78 HA -0.04 0.03 0.34 -0.75 4.39 3.97 3dhxA1 THR 78 HB -0.03 0.06 0.10 -0.04 4.32 4.41 3dhxA1 THR 78 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 3dhxA1 GLN 79 H -0.05 0.48 -0.09 -0.55 8.47 8.27 3dhxA1 GLN 79 HA -0.05 0.02 0.41 -0.75 4.36 3.99 3dhxA1 GLN 79 HB2 -0.04 0.10 0.15 -0.04 2.15 2.32 3dhxA1 GLN 79 HB3 -0.03 -0.03 0.01 -0.04 2.02 1.93 3dhxA1 GLN 79 HG2 -0.02 -0.03 0.04 -0.04 2.40 2.35 3dhxA1 GLN 79 HG3 -0.03 0.18 0.13 -0.04 2.39 2.64 3dhxA1 GLN 79 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 3dhxA1 GLN 79 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.60 3dhxA1 ALA 80 H -0.13 0.44 -0.28 -0.55 8.40 7.89 3dhxA1 ALA 80 HA -0.16 0.01 0.39 -0.75 4.34 3.82 3dhxA1 ALA 80 HB3 -0.19 0.03 0.07 -0.04 1.41 1.27 3dhxA1 ALA 81 H -0.39 0.48 -0.28 -0.55 8.40 7.67 3dhxA1 ALA 81 HA -0.85 0.00 0.41 -0.75 4.34 3.16 3dhxA1 ALA 81 HB3 -0.11 0.02 0.01 -0.04 1.41 1.29 3dhxA1 ILE 82 H -0.11 0.64 -0.07 -0.55 8.25 8.17 3dhxA1 ILE 82 HA -0.01 -0.00 0.44 -0.75 4.18 3.86 3dhxA1 ILE 82 HB -0.04 0.09 0.13 -0.04 1.89 2.03 3dhxA1 ILE 82 HG12 -0.02 -0.06 -0.06 -0.04 1.49 1.30 3dhxA1 ILE 82 HG13 -0.04 0.11 0.02 -0.04 1.21 1.26 3dhxA1 ILE 82 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.69 3dhxA1 ILE 82 HD13 -0.02 -0.02 -0.12 -0.04 0.88 0.68 3dhxA1 ALA 83 H -0.06 0.59 -0.14 -0.55 8.40 8.24 3dhxA1 ALA 83 HA -0.02 0.02 0.47 -0.75 4.34 4.06 3dhxA1 ALA 83 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 3dhxA1 TRP 84 H 0.10 0.51 -0.20 -0.55 7.97 7.83 3dhxA1 TRP 84 HA 0.05 0.01 0.50 -0.75 4.62 4.43 3dhxA1 TRP 84 HB2 -0.03 0.11 0.13 -0.04 3.23 3.40 3dhxA1 TRP 84 HB3 -0.02 0.07 0.12 -0.04 3.23 3.36 3dhxA1 TRP 84 HD1 0.29 0.00 -0.02 -0.04 7.22 7.46 3dhxA1 TRP 84 HE1 0.21 -0.01 -0.05 -0.04 10.20 10.31 3dhxA1 TRP 84 HE3 0.09 0.08 -0.28 -0.04 7.59 7.44 3dhxA1 TRP 84 HZ2 -0.05 -0.00 -0.07 -0.04 7.44 7.28 3dhxA1 TRP 84 HZ3 -0.07 -0.02 -0.03 -0.04 7.13 6.97 3dhxA1 TRP 84 HH2 -0.19 -0.04 -0.09 -0.04 7.19 6.83 3dhxA1 LEU 85 H 0.28 0.68 -0.12 -0.55 8.37 8.67 3dhxA1 LEU 85 HA 0.10 -0.05 0.47 -0.75 4.35 4.12 3dhxA1 LEU 85 HB2 0.06 0.15 0.14 -0.04 1.64 1.95 3dhxA1 LEU 85 HB3 -0.01 -0.03 -0.10 -0.04 1.64 1.46 3dhxA1 LEU 85 HG 0.30 0.13 0.00 -0.04 1.64 2.03 3dhxA1 LEU 85 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.79 3dhxA1 LEU 85 HD23 0.22 -0.03 -0.12 -0.04 0.89 0.92 3dhxA1 GLN 86 H -0.02 0.54 -0.10 -0.55 8.47 8.34 3dhxA1 GLN 86 HA -0.13 0.24 0.56 -0.75 4.36 4.27 3dhxA1 GLN 86 HB2 -0.07 0.07 0.15 -0.04 2.15 2.26 3dhxA1 GLN 86 HB3 -0.11 -0.07 -0.00 -0.04 2.02 1.80 3dhxA1 GLN 86 HG2 -0.07 -0.02 0.14 -0.04 2.40 2.41 3dhxA1 GLN 86 HG3 -0.05 0.08 0.08 -0.04 2.39 2.47 3dhxA1 GLN 86 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.81 3dhxA1 GLN 86 HE22 -0.04 0.07 -0.09 -0.04 7.69 7.59 3dhxA1 GLU 87 H -0.14 0.62 -0.12 -0.55 8.60 8.42 3dhxA1 GLU 87 HA -0.35 -0.00 0.54 -0.75 4.29 3.73 3dhxA1 GLU 87 HB2 -0.16 -0.03 0.13 -0.04 2.09 1.99 3dhxA1 GLU 87 HB3 -0.24 0.11 0.24 -0.04 1.99 2.06 3dhxA1 GLU 87 HG2 -0.56 0.01 -0.09 -0.04 2.34 1.66 3dhxA1 GLU 87 HG3 -0.24 -0.05 0.07 -0.04 2.34 2.08 3dhxA1 HIS 88 H -0.25 0.41 -0.40 -0.55 8.41 7.62 3dhxA1 HIS 88 HA -0.23 0.17 0.94 -0.75 4.63 4.76 3dhxA1 HIS 88 HB2 -0.40 0.05 0.13 -0.04 3.26 3.01 3dhxA1 HIS 88 HB3 -0.25 -0.10 0.20 -0.04 3.20 3.00 3dhxA1 HIS 88 HD2 -0.23 -0.04 0.02 -0.04 6.97 6.67 3dhxA1 HIS 88 HE1 -1.24 -0.04 -0.06 -0.04 7.75 6.36 3dhxA1 HIS 89 H -0.41 0.54 -0.47 -0.55 8.41 7.54 3dhxA1 HIS 89 HA -0.08 0.10 0.24 -0.75 4.63 4.13 3dhxA1 HIS 89 HB2 -0.06 0.08 -0.15 -0.04 3.26 3.09 3dhxA1 HIS 89 HB3 -0.05 -0.07 0.14 -0.04 3.20 3.18 3dhxA1 HIS 89 HD2 -0.12 -0.01 -0.18 -0.04 6.97 6.62 3dhxA1 HIS 89 HE1 -0.06 -0.06 0.00 -0.04 7.75 7.60 3dhxA1 VAL 90 H -0.13 0.37 -0.36 -0.55 8.24 7.58 3dhxA1 VAL 90 HA -0.27 0.11 0.81 -0.75 4.13 4.03 3dhxA1 VAL 90 HB -0.20 0.00 -0.06 -0.04 2.12 1.82 3dhxA1 VAL 90 HG13 -0.43 -0.01 -0.24 -0.04 0.97 0.25 3dhxA1 VAL 90 HG23 -0.52 -0.02 -0.03 -0.04 0.95 0.34 3dhxA1 LYS 91 H -0.09 0.43 0.19 -0.55 8.42 8.40 3dhxA1 LYS 91 HA -0.05 0.08 0.61 -0.75 4.32 4.21 3dhxA1 LYS 91 HB2 -0.02 -0.08 0.14 -0.04 1.87 1.87 3dhxA1 LYS 91 HB3 -0.02 0.00 -0.04 -0.04 1.79 1.70 3dhxA1 LYS 91 HG2 -0.00 0.00 0.00 -0.04 1.46 1.42 3dhxA1 LYS 91 HG3 -0.00 0.09 0.02 -0.04 1.46 1.52 3dhxA1 LYS 91 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.64 3dhxA1 LYS 91 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3dhxA1 LYS 91 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 3dhxA1 LYS 91 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 3dhxA1 VAL 92 H -0.04 0.23 0.15 -0.55 8.24 8.03 3dhxA1 VAL 92 HA -0.04 0.28 1.01 -0.75 4.13 4.62 3dhxA1 VAL 92 HB -0.04 -0.01 0.10 -0.04 2.12 2.13 3dhxA1 VAL 92 HG13 -0.03 -0.04 -0.22 -0.04 0.97 0.64 3dhxA1 VAL 92 HG23 -0.04 0.05 -0.22 -0.04 0.95 0.69 3dhxA1 GLU 93 H -0.03 0.69 0.28 -0.55 8.60 8.99 3dhxA1 GLU 93 HA -0.03 0.20 0.89 -0.75 4.29 4.60 3dhxA1 GLU 93 HB2 -0.02 0.01 -0.01 -0.04 2.09 2.02 3dhxA1 GLU 93 HB3 -0.03 -0.07 0.10 -0.04 1.99 1.95 3dhxA1 GLU 93 HG2 -0.04 0.10 -0.46 -0.04 2.34 1.90 3dhxA1 GLU 93 HG3 -0.03 0.01 0.00 -0.04 2.34 2.28 3dhxA1 VAL 94 H -0.05 0.18 0.04 -0.55 8.24 7.85 3dhxA1 VAL 94 HA -0.13 0.16 0.72 -0.75 4.13 4.12 3dhxA1 VAL 94 HB -0.08 0.01 0.18 -0.04 2.12 2.18 3dhxA1 VAL 94 HG13 -0.40 -0.00 -0.04 -0.04 0.97 0.49 3dhxA1 VAL 94 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.83 3dhxA1 LEU 95 H -0.13 0.61 0.36 -0.55 8.37 8.66 3dhxA1 LEU 95 HA -0.07 0.07 0.47 -0.75 4.35 4.07 3dhxA1 LEU 95 HB2 -0.08 0.00 -0.03 -0.04 1.64 1.49 3dhxA1 LEU 95 HB3 -0.04 -0.02 0.02 -0.04 1.64 1.56 3dhxA1 LEU 95 HG -0.07 0.06 -0.04 -0.04 1.64 1.54 3dhxA1 LEU 95 HD13 -0.05 -0.01 -0.14 -0.04 0.93 0.69 3dhxA1 LEU 95 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.67 3dhxA1 GLY 96 H -0.32 0.22 -0.07 -0.55 8.43 7.71 3dhxA1 GLY 96 HA2 -0.24 0.12 0.29 -0.51 4.01 3.68 3dhxA1 GLY 96 HA3 -0.07 0.07 0.37 -0.51 4.01 3.86 3dhxA1 TYR 97 H 0.12 0.55 0.33 -0.55 8.29 8.75 3dhxA1 TYR 97 HA -0.02 0.19 0.98 -0.75 4.56 4.95 3dhxA1 TYR 97 HB2 0.02 0.11 -0.01 -0.04 3.06 3.14 3dhxA1 TYR 97 HB3 -0.33 -0.07 -0.01 -0.04 2.98 2.52 3dhxA1 TYR 97 HD2 -0.07 0.10 -0.47 -0.04 7.15 6.66 3dhxA1 TYR 97 HE2 -0.05 0.08 -0.07 -0.04 6.85 6.76 3dhxA1 VAL 98 H 0.11 0.70 0.35 -0.55 8.24 8.85 3dhxA1 VAL 98 HA 0.28 0.28 0.72 -0.75 4.13 4.66 3dhxA1 VAL 98 HB 0.15 -0.01 0.08 -0.04 2.12 2.29 3dhxA1 VAL 98 HG13 0.23 -0.01 -0.25 -0.04 0.97 0.90 3dhxA1 VAL 98 HG23 0.15 0.03 -0.16 -0.04 0.95 0.93 3dhxA1 LEU 99 H 0.21 0.14 0.12 -0.55 8.37 8.30 3dhxA1 LEU 99 HA 0.34 0.11 0.65 -0.75 4.35 4.70 3dhxA1 LEU 99 HB2 0.11 -0.02 0.16 -0.04 1.64 1.85 3dhxA1 LEU 99 HB3 0.12 0.02 0.00 -0.04 1.64 1.74 3dhxA1 LEU 99 HG 0.04 -0.01 0.03 -0.04 1.64 1.66 3dhxA1 LEU 99 HD13 0.20 0.01 -0.00 -0.04 0.93 1.09 3dhxA1 LEU 99 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 3dhxA1 GLU 100 H 0.12 0.39 0.19 -0.55 8.60 8.75 3dhxA1 GLU 100 HA 0.08 0.15 0.21 -0.75 4.29 3.98 3dhxA1 GLU 100 HB2 0.09 -0.01 -0.01 -0.04 2.09 2.13 3dhxA1 GLU 100 HB3 0.09 0.03 0.01 -0.04 1.99 2.07 3dhxA1 GLU 100 HG2 0.07 -0.00 -0.13 -0.04 2.34 2.24 3dhxA1 GLU 100 HG3 0.10 -0.14 -0.88 -0.04 2.34 1.38