============================================================================= 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 9 1.000 13.061 38.213 2.169 -99.200 -91.000 TYR 16 0.840 8.573 46.708 5.780 -99.200 -91.000 HIS 32 0.900 20.764 57.431 -15.852 -99.200 -91.000 PHE 34 1.000 17.073 48.097 -18.684 -99.200 -91.000 PHE 54 1.000 13.912 37.844 -29.386 -99.200 -91.000 TRP 62 1.040 16.785 43.476 -16.748 -99.200 -91.000 TRP6 62 1.020 18.599 43.674 -18.252 -99.200 -91.000 PHE 74 1.000 23.104 47.354 0.826 -99.200 -91.000 TYR 92 0.840 26.487 53.780 -16.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dxjE1 ALA 2 HA 0.01 -0.03 0.12 -0.75 4.34 3.70 3dxjE1 ALA 2 HB3 0.01 -0.03 0.05 -0.04 1.41 1.40 3dxjE1 GLU 3 H 0.01 0.10 -0.02 -0.55 8.60 8.14 3dxjE1 GLU 3 HA -0.00 0.23 0.71 -0.75 4.29 4.47 3dxjE1 GLU 3 HB2 0.01 -0.09 0.08 -0.04 2.09 2.05 3dxjE1 GLU 3 HB3 -0.02 0.01 0.03 -0.04 1.99 1.97 3dxjE1 GLU 3 HG2 0.01 0.02 -0.57 -0.04 2.34 1.77 3dxjE1 GLU 3 HG3 0.01 -0.07 -0.09 -0.04 2.34 2.16 3dxjE1 PRO 4 HA -0.01 -0.01 0.49 -0.51 4.44 4.40 3dxjE1 PRO 4 HB2 -0.03 0.08 -0.00 -0.04 2.28 2.29 3dxjE1 PRO 4 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 3dxjE1 PRO 4 HG2 -0.02 0.09 0.01 -0.04 2.03 2.07 3dxjE1 PRO 4 HG3 -0.01 0.03 -0.01 -0.04 2.03 2.01 3dxjE1 PRO 4 HD2 -0.02 0.15 0.13 -0.04 3.68 3.90 3dxjE1 PRO 4 HD3 -0.01 0.24 -0.11 -0.04 3.65 3.73 3dxjE1 GLY 5 H -0.01 0.15 0.15 -0.55 8.43 8.17 3dxjE1 GLY 5 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 3dxjE1 GLY 5 HA3 -0.03 0.21 0.31 -0.51 4.01 3.98 3dxjE1 ILE 6 H -0.04 0.26 -1.12 -0.55 8.25 6.80 3dxjE1 ILE 6 HA -0.27 0.09 0.23 -0.75 4.18 3.47 3dxjE1 ILE 6 HB -0.03 0.21 0.03 -0.04 1.89 2.05 3dxjE1 ILE 6 HG12 0.14 0.00 -0.04 -0.04 1.49 1.55 3dxjE1 ILE 6 HG13 0.25 -0.04 -0.24 -0.04 1.21 1.14 3dxjE1 ILE 6 HG23 0.11 -0.02 0.05 -0.04 0.93 1.02 3dxjE1 ILE 6 HD13 -0.32 -0.00 -0.03 -0.04 0.88 0.49 3dxjE1 ASP 7 H 0.11 0.10 -0.19 -0.55 8.40 7.87 3dxjE1 ASP 7 HA 0.74 0.06 0.38 -0.75 4.63 5.06 3dxjE1 ASP 7 HB2 0.09 -0.08 0.08 -0.04 2.71 2.76 3dxjE1 ASP 7 HB3 0.12 0.06 -0.02 -0.04 2.70 2.82 3dxjE1 LYS 8 H 0.04 -0.02 -0.16 -0.55 8.42 7.73 3dxjE1 LYS 8 HA 0.04 -0.00 0.32 -0.75 4.32 3.92 3dxjE1 LYS 8 HB2 0.01 -0.10 0.11 -0.04 1.87 1.85 3dxjE1 LYS 8 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 3dxjE1 LYS 8 HG2 0.00 0.09 -0.22 -0.04 1.46 1.29 3dxjE1 LYS 8 HG3 0.01 -0.02 0.02 -0.04 1.46 1.43 3dxjE1 LYS 8 HD2 0.00 -0.07 0.01 -0.04 1.69 1.59 3dxjE1 LYS 8 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 3dxjE1 LYS 8 HE2 0.01 0.10 -0.03 -0.04 2.99 3.03 3dxjE1 LYS 8 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 3dxjE1 LEU 9 H -0.12 0.90 -0.35 -0.55 8.37 8.26 3dxjE1 LEU 9 HA -0.10 0.03 0.27 -0.75 4.35 3.80 3dxjE1 LEU 9 HB2 -0.54 0.29 0.14 -0.04 1.64 1.49 3dxjE1 LEU 9 HB3 -0.29 -0.10 -0.07 -0.04 1.64 1.13 3dxjE1 LEU 9 HG -0.13 0.10 -0.56 -0.04 1.64 1.01 3dxjE1 LEU 9 HD13 -0.17 -0.04 -0.15 -0.04 0.93 0.53 3dxjE1 LEU 9 HD23 -0.08 0.00 -0.12 -0.04 0.89 0.65 3dxjE1 PHE 10 H -0.25 0.54 -0.02 -0.55 8.34 8.05 3dxjE1 PHE 10 HA -0.06 -0.04 0.42 -0.75 4.62 4.19 3dxjE1 PHE 10 HB2 -0.03 0.10 0.18 -0.04 3.15 3.36 3dxjE1 PHE 10 HB3 -0.05 -0.10 0.02 -0.04 3.06 2.89 3dxjE1 PHE 10 HD2 -0.05 -0.07 0.13 -0.04 7.28 7.24 3dxjE1 PHE 10 HE2 -0.04 -0.10 -0.19 -0.04 7.38 7.01 3dxjE1 PHE 10 HZ -0.03 -0.03 -0.08 -0.04 7.32 7.14 3dxjE1 GLY 11 H 0.15 0.50 -0.06 -0.55 8.43 8.47 3dxjE1 GLY 11 HA2 0.06 -0.04 0.30 -0.51 4.01 3.83 3dxjE1 GLY 11 HA3 0.06 -0.04 0.32 -0.51 4.01 3.84 3dxjE1 MET 12 H 0.02 0.27 -1.35 -0.55 8.47 6.87 3dxjE1 MET 12 HA 0.06 0.11 0.88 -0.75 4.52 4.82 3dxjE1 MET 12 HB2 0.00 0.11 0.04 -0.04 2.15 2.26 3dxjE1 MET 12 HB3 0.10 -0.08 0.13 -0.04 2.03 2.13 3dxjE1 MET 12 HG2 0.04 -0.04 -0.20 -0.04 2.63 2.38 3dxjE1 MET 12 HG3 0.02 0.46 -0.20 -0.04 2.56 2.80 3dxjE1 MET 12 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 3dxjE1 VAL 13 H 0.01 0.78 0.16 -0.55 8.24 8.64 3dxjE1 VAL 13 HA -0.08 0.11 0.79 -0.75 4.13 4.20 3dxjE1 VAL 13 HB -0.11 -0.26 0.10 -0.04 2.12 1.81 3dxjE1 VAL 13 HG13 -0.32 0.00 -0.14 -0.04 0.97 0.47 3dxjE1 VAL 13 HG23 -0.02 0.03 -0.08 -0.04 0.95 0.83 3dxjE1 ASP 14 H -0.03 0.07 0.16 -0.55 8.40 8.05 3dxjE1 ASP 14 HA 0.01 0.19 0.60 -0.75 4.63 4.67 3dxjE1 ASP 14 HB2 0.01 0.01 0.04 -0.04 2.71 2.73 3dxjE1 ASP 14 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 3dxjE1 SER 15 H -0.03 0.05 0.06 -0.55 8.46 7.99 3dxjE1 SER 15 HA -0.04 0.27 1.02 -0.75 4.49 4.99 3dxjE1 SER 15 HB2 0.02 0.11 -0.05 -0.04 3.95 3.98 3dxjE1 SER 15 HB3 0.01 -0.06 0.09 -0.04 3.93 3.93 3dxjE1 LYS 16 H -0.17 0.23 0.10 -0.55 8.42 8.03 3dxjE1 LYS 16 HA -0.01 0.15 0.35 -0.75 4.32 4.05 3dxjE1 LYS 16 HB2 -0.28 0.09 0.13 -0.04 1.87 1.77 3dxjE1 LYS 16 HB3 -0.82 -0.12 0.19 -0.04 1.79 1.00 3dxjE1 LYS 16 HG2 -0.48 -0.01 -0.23 -0.04 1.46 0.71 3dxjE1 LYS 16 HG3 -0.08 0.04 -0.03 -0.04 1.46 1.35 3dxjE1 LYS 16 HD2 -0.29 0.03 0.02 -0.04 1.69 1.41 3dxjE1 LYS 16 HD3 -0.85 -0.03 0.01 -0.04 1.68 0.77 3dxjE1 LYS 16 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.94 3dxjE1 LYS 16 HE3 -0.03 0.02 -0.03 -0.04 2.99 2.91 3dxjE1 TYR 17 H -0.79 0.11 -0.07 -0.55 8.29 7.00 3dxjE1 TYR 17 HA 0.01 0.05 0.32 -0.75 4.56 4.19 3dxjE1 TYR 17 HB2 -0.00 -0.01 0.00 -0.04 3.06 3.01 3dxjE1 TYR 17 HB3 0.00 0.05 0.02 -0.04 2.98 3.01 3dxjE1 TYR 17 HD2 0.01 0.01 0.01 -0.04 7.15 7.15 3dxjE1 TYR 17 HE2 0.01 0.04 0.01 -0.04 6.85 6.87 3dxjE1 ARG 18 H 0.03 0.02 -0.52 -0.55 8.46 7.44 3dxjE1 ARG 18 HA 0.01 -0.01 0.29 -0.75 4.34 3.87 3dxjE1 ARG 18 HB2 -0.02 -0.12 0.13 -0.04 1.90 1.85 3dxjE1 ARG 18 HB3 -0.09 0.16 0.17 -0.04 1.80 2.00 3dxjE1 ARG 18 HG2 -0.18 0.06 -0.14 -0.04 1.67 1.37 3dxjE1 ARG 18 HG3 -0.04 -0.01 0.03 -0.04 1.67 1.60 3dxjE1 ARG 18 HD2 -0.12 -0.11 0.10 -0.04 3.22 3.04 3dxjE1 ARG 18 HD3 -0.10 0.04 0.01 -0.04 3.22 3.12 3dxjE1 LEU 19 H -0.08 0.39 -0.11 -0.55 8.37 8.02 3dxjE1 LEU 19 HA -0.16 -0.00 0.30 -0.75 4.35 3.73 3dxjE1 LEU 19 HB2 -0.13 0.06 0.05 -0.04 1.64 1.58 3dxjE1 LEU 19 HB3 -0.07 0.21 0.14 -0.04 1.64 1.87 3dxjE1 LEU 19 HG -0.11 -0.06 -0.24 -0.04 1.64 1.18 3dxjE1 LEU 19 HD13 -0.11 -0.01 -0.10 -0.04 0.93 0.67 3dxjE1 LEU 19 HD23 -0.28 0.04 -0.19 -0.04 0.89 0.42 3dxjE1 THR 20 H -0.00 0.22 -0.19 -0.55 8.28 7.75 3dxjE1 THR 20 HA -0.00 -0.04 0.30 -0.75 4.39 3.89 3dxjE1 THR 20 HB 0.07 0.03 0.20 -0.04 4.32 4.58 3dxjE1 THR 20 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 3dxjE1 VAL 21 H 0.03 0.30 -0.02 -0.55 8.24 8.00 3dxjE1 VAL 21 HA 0.01 -0.08 0.32 -0.75 4.13 3.63 3dxjE1 VAL 21 HB -0.00 0.15 0.18 -0.04 2.12 2.41 3dxjE1 VAL 21 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.84 3dxjE1 VAL 21 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 3dxjE1 VAL 22 H -0.03 0.45 -0.15 -0.55 8.24 7.95 3dxjE1 VAL 22 HA 0.00 -0.07 0.33 -0.75 4.13 3.63 3dxjE1 VAL 22 HB -0.08 0.32 0.25 -0.04 2.12 2.57 3dxjE1 VAL 22 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 3dxjE1 VAL 22 HG23 -0.17 0.04 -0.04 -0.04 0.95 0.75 3dxjE1 VAL 23 H -0.03 0.43 0.08 -0.55 8.24 8.17 3dxjE1 VAL 23 HA -0.00 -0.03 0.29 -0.75 4.13 3.63 3dxjE1 VAL 23 HB -0.00 -0.09 0.09 -0.04 2.12 2.08 3dxjE1 VAL 23 HG13 0.00 -0.03 -0.07 -0.04 0.97 0.83 3dxjE1 VAL 23 HG23 -0.04 0.15 0.04 -0.04 0.95 1.06 3dxjE1 ALA 24 H -0.00 0.48 -0.14 -0.55 8.40 8.19 3dxjE1 ALA 24 HA 0.00 -0.12 0.36 -0.75 4.34 3.83 3dxjE1 ALA 24 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 3dxjE1 LYS 25 H -0.00 0.65 0.06 -0.55 8.42 8.57 3dxjE1 LYS 25 HA -0.01 -0.11 0.38 -0.75 4.32 3.82 3dxjE1 LYS 25 HB2 0.00 0.18 0.15 -0.04 1.87 2.17 3dxjE1 LYS 25 HB3 -0.00 -0.08 0.04 -0.04 1.79 1.71 3dxjE1 LYS 25 HG2 0.00 -0.09 0.06 -0.04 1.46 1.38 3dxjE1 LYS 25 HG3 0.00 0.18 0.06 -0.04 1.46 1.66 3dxjE1 LYS 25 HD2 0.01 0.01 -0.03 -0.04 1.69 1.65 3dxjE1 LYS 25 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 3dxjE1 LYS 25 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 3dxjE1 LYS 25 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.92 3dxjE1 ARG 26 H -0.01 0.53 -0.15 -0.55 8.46 8.28 3dxjE1 ARG 26 HA -0.05 -0.03 0.33 -0.75 4.34 3.85 3dxjE1 ARG 26 HB2 -0.01 -0.03 0.02 -0.04 1.90 1.84 3dxjE1 ARG 26 HB3 -0.01 0.13 0.14 -0.04 1.80 2.01 3dxjE1 ARG 26 HG2 -0.00 0.00 -0.06 -0.04 1.67 1.57 3dxjE1 ARG 26 HG3 -0.05 -0.03 -0.28 -0.04 1.67 1.28 3dxjE1 ARG 26 HD2 -0.10 -0.08 0.06 -0.04 3.22 3.06 3dxjE1 ARG 26 HD3 -0.05 0.00 -0.03 -0.04 3.22 3.10 3dxjE1 ALA 27 H -0.02 0.63 -0.07 -0.55 8.40 8.39 3dxjE1 ALA 27 HA -0.09 -0.04 0.27 -0.75 4.34 3.73 3dxjE1 ALA 27 HB3 -0.01 -0.00 0.09 -0.04 1.41 1.44 3dxjE1 GLN 28 H -0.03 0.47 0.02 -0.55 8.47 8.38 3dxjE1 GLN 28 HA -0.02 -0.05 0.33 -0.75 4.36 3.86 3dxjE1 GLN 28 HB2 -0.02 0.03 0.24 -0.04 2.15 2.36 3dxjE1 GLN 28 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.99 3dxjE1 GLN 28 HG2 -0.01 -0.06 0.03 -0.04 2.40 2.32 3dxjE1 GLN 28 HG3 -0.01 0.16 0.01 -0.04 2.39 2.51 3dxjE1 GLN 28 HE21 0.00 -0.03 0.03 -0.04 6.97 6.93 3dxjE1 GLN 28 HE22 -0.00 0.01 0.04 -0.04 7.69 7.70 3dxjE1 GLN 29 H -0.03 0.43 0.02 -0.55 8.47 8.35 3dxjE1 GLN 29 HA 0.08 -0.06 0.41 -0.75 4.36 4.04 3dxjE1 GLN 29 HB2 -0.11 -0.03 0.01 -0.04 2.15 1.99 3dxjE1 GLN 29 HB3 -0.03 -0.06 0.12 -0.04 2.02 2.01 3dxjE1 GLN 29 HG2 -0.08 0.25 0.24 -0.04 2.40 2.77 3dxjE1 GLN 29 HG3 -0.15 0.06 -0.05 -0.04 2.39 2.21 3dxjE1 GLN 29 HE21 -0.04 -0.06 -0.08 -0.04 6.97 6.75 3dxjE1 GLN 29 HE22 -0.04 -0.04 -0.03 -0.04 7.69 7.54 3dxjE1 LEU 30 H -0.14 0.95 -0.03 -0.55 8.37 8.61 3dxjE1 LEU 30 HA -0.31 -0.09 0.28 -0.75 4.35 3.47 3dxjE1 LEU 30 HB2 -0.21 -0.01 0.06 -0.04 1.64 1.45 3dxjE1 LEU 30 HB3 -0.30 -0.03 0.09 -0.04 1.64 1.35 3dxjE1 LEU 30 HG -0.97 -0.00 0.08 -0.04 1.64 0.71 3dxjE1 LEU 30 HD13 -0.34 -0.00 0.04 -0.04 0.93 0.59 3dxjE1 LEU 30 HD23 -0.10 -0.05 -0.09 -0.04 0.89 0.62 3dxjE1 LEU 31 H -0.13 0.50 -0.77 -0.55 8.37 7.43 3dxjE1 LEU 31 HA -0.16 0.09 0.81 -0.75 4.35 4.34 3dxjE1 LEU 31 HB2 -0.04 0.17 0.29 -0.04 1.64 2.02 3dxjE1 LEU 31 HB3 -0.01 -0.15 0.05 -0.04 1.64 1.48 3dxjE1 LEU 31 HG -0.10 0.26 -0.34 -0.04 1.64 1.43 3dxjE1 LEU 31 HD13 -0.01 -0.07 -0.04 -0.04 0.93 0.77 3dxjE1 LEU 31 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.76 3dxjE1 ARG 32 H -0.01 0.60 0.31 -0.55 8.46 8.80 3dxjE1 ARG 32 HA -0.07 -0.09 0.38 -0.75 4.34 3.82 3dxjE1 ARG 32 HB2 0.11 0.08 0.10 -0.04 1.90 2.16 3dxjE1 ARG 32 HB3 -0.12 -0.08 0.15 -0.04 1.80 1.70 3dxjE1 ARG 32 HG2 -0.02 -0.08 0.07 -0.04 1.67 1.59 3dxjE1 ARG 32 HG3 0.00 0.44 -0.06 -0.04 1.67 2.01 3dxjE1 ARG 32 HD2 0.05 -0.02 -0.08 -0.04 3.22 3.12 3dxjE1 ARG 32 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 3dxjE1 HIS 33 H 0.06 0.36 -0.99 -0.55 8.41 7.29 3dxjE1 HIS 33 HA -0.01 0.07 0.92 -0.75 4.63 4.85 3dxjE1 HIS 33 HB2 -0.18 -0.00 -0.03 -0.04 3.26 3.01 3dxjE1 HIS 33 HB3 -0.02 -0.01 0.07 -0.04 3.20 3.19 3dxjE1 HIS 33 HD2 0.08 0.40 -0.00 -0.04 6.97 7.41 3dxjE1 HIS 33 HE1 -0.02 -0.14 -0.08 -0.04 7.75 7.46 3dxjE1 GLY 34 H 0.03 0.20 -0.06 -0.55 8.43 8.05 3dxjE1 GLY 34 HA2 0.12 0.01 0.38 -0.51 4.01 4.01 3dxjE1 GLY 34 HA3 0.10 -0.11 0.49 -0.51 4.01 3.98 3dxjE1 PHE 35 H 0.17 -0.10 0.35 -0.55 8.34 8.19 3dxjE1 PHE 35 HA -0.17 0.40 0.96 -0.75 4.62 5.06 3dxjE1 PHE 35 HB2 -0.19 -0.08 0.02 -0.04 3.15 2.86 3dxjE1 PHE 35 HB3 -0.25 -0.03 0.09 -0.04 3.06 2.84 3dxjE1 PHE 35 HD2 -1.04 -0.10 -0.32 -0.04 7.28 5.78 3dxjE1 PHE 35 HE2 -1.38 -0.08 -0.00 -0.04 7.38 5.87 3dxjE1 PHE 35 HZ -0.50 -0.07 0.01 -0.04 7.32 6.73 3dxjE1 LYS 36 H 0.12 0.03 0.26 -0.55 8.42 8.26 3dxjE1 LYS 36 HA 0.16 0.03 0.36 -0.75 4.32 4.12 3dxjE1 LYS 36 HB2 0.36 0.07 0.06 -0.04 1.87 2.33 3dxjE1 LYS 36 HB3 0.29 0.04 0.13 -0.04 1.79 2.21 3dxjE1 LYS 36 HG2 0.14 -0.12 0.18 -0.04 1.46 1.62 3dxjE1 LYS 36 HG3 0.15 0.04 0.09 -0.04 1.46 1.69 3dxjE1 LYS 36 HD2 0.12 0.04 0.07 -0.04 1.69 1.87 3dxjE1 LYS 36 HD3 0.13 -0.02 0.05 -0.04 1.68 1.80 3dxjE1 LYS 36 HE2 0.08 -0.04 0.06 -0.04 2.99 3.05 3dxjE1 LYS 36 HE3 0.08 0.03 0.05 -0.04 2.99 3.10 3dxjE1 ASN 37 H -0.23 0.06 -0.85 -0.55 8.53 6.96 3dxjE1 ASN 37 HA -1.34 0.03 0.34 -0.75 4.76 3.04 3dxjE1 ASN 37 HB2 -0.37 -0.02 -0.12 -0.04 2.88 2.32 3dxjE1 ASN 37 HB3 -0.72 -0.05 -0.02 -0.04 2.79 1.95 3dxjE1 ASN 37 HD21 -0.08 0.98 0.01 -0.04 7.03 7.89 3dxjE1 ASN 37 HD22 -0.42 -0.33 -0.10 -0.04 7.74 6.85 3dxjE1 THR 38 H -0.05 0.38 -0.05 -0.55 8.28 8.01 3dxjE1 THR 38 HA 0.02 -0.05 0.27 -0.75 4.39 3.87 3dxjE1 THR 38 HB 0.30 0.03 0.14 -0.04 4.32 4.74 3dxjE1 THR 38 HG23 0.20 0.01 -0.12 -0.04 1.22 1.28 3dxjE1 VAL 39 H 0.07 0.08 0.06 -0.55 8.24 7.90 3dxjE1 VAL 39 HA 0.06 0.25 0.95 -0.75 4.13 4.63 3dxjE1 VAL 39 HB 0.03 -0.05 0.19 -0.04 2.12 2.25 3dxjE1 VAL 39 HG13 0.02 0.10 0.20 -0.04 0.97 1.26 3dxjE1 VAL 39 HG23 0.02 0.03 -0.05 -0.04 0.95 0.91 3dxjE1 LEU 40 H 0.09 0.31 -0.21 -0.55 8.37 8.01 3dxjE1 LEU 40 HA 0.03 0.02 0.51 -0.75 4.35 4.15 3dxjE1 LEU 40 HB2 0.01 0.09 -0.09 -0.04 1.64 1.61 3dxjE1 LEU 40 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 3dxjE1 LEU 40 HG -0.03 0.49 -0.00 -0.04 1.64 2.05 3dxjE1 LEU 40 HD13 -0.01 -0.30 0.16 -0.04 0.93 0.74 3dxjE1 LEU 40 HD23 -0.05 -0.04 -0.05 -0.04 0.89 0.71 3dxjE1 GLU 41 H 0.02 0.04 0.11 -0.55 8.60 8.22 3dxjE1 GLU 41 HA 0.05 0.18 0.50 -0.75 4.29 4.27 3dxjE1 GLU 41 HB2 0.02 0.01 0.15 -0.04 2.09 2.22 3dxjE1 GLU 41 HB3 0.02 0.03 0.09 -0.04 1.99 2.09 3dxjE1 GLU 41 HG2 -0.00 0.01 0.06 -0.04 2.34 2.37 3dxjE1 GLU 41 HG3 -0.00 -0.20 -0.19 -0.04 2.34 1.90 3dxjE1 PRO 42 HA 0.03 0.14 0.28 -0.51 4.44 4.38 3dxjE1 PRO 42 HB2 0.01 0.03 -0.06 -0.04 2.28 2.22 3dxjE1 PRO 42 HB3 0.04 0.05 0.07 -0.04 2.02 2.14 3dxjE1 PRO 42 HG2 0.01 -0.12 0.10 -0.04 2.03 1.98 3dxjE1 PRO 42 HG3 0.02 0.06 0.07 -0.04 2.03 2.15 3dxjE1 PRO 42 HD2 0.03 0.05 0.21 -0.04 3.68 3.93 3dxjE1 PRO 42 HD3 0.05 0.19 0.17 -0.04 3.65 4.01 3dxjE1 GLU 43 H -0.00 0.06 -0.16 -0.55 8.60 7.95 3dxjE1 GLU 43 HA -0.02 0.01 0.29 -0.75 4.29 3.82 3dxjE1 GLU 43 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.09 3dxjE1 GLU 43 HB3 -0.02 -0.07 0.01 -0.04 1.99 1.87 3dxjE1 GLU 43 HG2 -0.03 0.06 -0.42 -0.04 2.34 1.91 3dxjE1 GLU 43 HG3 -0.02 -0.02 -0.04 -0.04 2.34 2.22 3dxjE1 GLU 44 H -0.04 0.09 -0.43 -0.55 8.60 7.68 3dxjE1 GLU 44 HA -0.08 0.08 0.79 -0.75 4.29 4.32 3dxjE1 GLU 44 HB2 -0.05 -0.03 0.09 -0.04 2.09 2.06 3dxjE1 GLU 44 HB3 -0.09 0.01 -0.05 -0.04 1.99 1.82 3dxjE1 GLU 44 HG2 -0.04 -0.09 -0.15 -0.04 2.34 2.02 3dxjE1 GLU 44 HG3 -0.04 -0.01 -0.04 -0.04 2.34 2.22 3dxjE1 ARG 45 H -0.15 0.23 0.08 -0.55 8.46 8.06 3dxjE1 ARG 45 HA -0.51 0.11 0.53 -0.75 4.34 3.72 3dxjE1 ARG 45 HB2 -0.11 0.00 -0.09 -0.04 1.90 1.66 3dxjE1 ARG 45 HB3 -0.25 -0.02 -0.04 -0.04 1.80 1.45 3dxjE1 ARG 45 HG2 -0.13 0.05 -0.00 -0.04 1.67 1.55 3dxjE1 ARG 45 HG3 -0.06 0.16 -0.57 -0.04 1.67 1.16 3dxjE1 ARG 45 HD2 0.05 -0.09 -0.03 -0.04 3.22 3.10 3dxjE1 ARG 45 HD3 0.15 -0.06 -0.05 -0.04 3.22 3.21 3dxjE1 PRO 46 HA -0.23 -0.00 0.43 -0.51 4.44 4.13 3dxjE1 PRO 46 HB2 -0.21 0.06 0.12 -0.04 2.28 2.21 3dxjE1 PRO 46 HB3 -0.20 -0.01 0.06 -0.04 2.02 1.83 3dxjE1 PRO 46 HG2 -2.37 0.01 -0.04 -0.04 2.03 -0.41 3dxjE1 PRO 46 HG3 -0.68 0.05 -0.07 -0.04 2.03 1.29 3dxjE1 PRO 46 HD2 -2.82 0.15 0.17 -0.04 3.68 1.14 3dxjE1 PRO 46 HD3 -1.12 0.18 0.12 -0.04 3.65 2.78 3dxjE1 LYS 47 H -0.05 0.08 0.20 -0.55 8.42 8.09 3dxjE1 LYS 47 HA 0.06 0.22 0.70 -0.75 4.32 4.55 3dxjE1 LYS 47 HB2 -0.02 -0.03 0.01 -0.04 1.87 1.79 3dxjE1 LYS 47 HB3 -0.00 -0.17 0.05 -0.04 1.79 1.63 3dxjE1 LYS 47 HG2 -0.08 0.33 -0.08 -0.04 1.46 1.59 3dxjE1 LYS 47 HG3 -0.05 -0.05 -0.05 -0.04 1.46 1.27 3dxjE1 LYS 47 HD2 -0.03 -0.10 -0.26 -0.04 1.69 1.26 3dxjE1 LYS 47 HD3 -0.01 0.09 -0.43 -0.04 1.68 1.28 3dxjE1 LYS 47 HE2 -0.09 0.15 -0.05 -0.04 2.99 2.97 3dxjE1 LYS 47 HE3 -0.06 -0.05 -0.06 -0.04 2.99 2.78 3dxjE1 MET 48 H 0.08 0.14 0.20 -0.55 8.47 8.34 3dxjE1 MET 48 HA 0.07 0.03 0.50 -0.75 4.52 4.36 3dxjE1 MET 48 HB2 0.15 0.21 -0.11 -0.04 2.15 2.36 3dxjE1 MET 48 HB3 0.11 -0.06 -0.05 -0.04 2.03 1.98 3dxjE1 MET 48 HG2 0.06 -0.08 0.17 -0.04 2.63 2.74 3dxjE1 MET 48 HG3 0.09 0.35 -0.04 -0.04 2.56 2.92 3dxjE1 MET 48 HE3 0.03 -0.02 -0.03 -0.04 2.10 2.04 3dxjE1 GLN 49 H 0.07 0.14 0.10 -0.55 8.47 8.24 3dxjE1 GLN 49 HA 0.15 0.93 1.18 -0.75 4.36 5.87 3dxjE1 GLN 49 HB2 0.05 -0.03 0.21 -0.04 2.15 2.33 3dxjE1 GLN 49 HB3 0.05 -0.06 0.14 -0.04 2.02 2.11 3dxjE1 GLN 49 HG2 0.02 -0.01 -0.08 -0.04 2.40 2.29 3dxjE1 GLN 49 HG3 0.03 -0.02 -0.27 -0.04 2.39 2.09 3dxjE1 GLN 49 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 3dxjE1 GLN 49 HE22 0.00 -0.01 -0.10 -0.04 7.69 7.54 3dxjE1 THR 50 H 0.33 0.48 -0.02 -0.55 8.28 8.52 3dxjE1 THR 50 HA 0.05 0.11 0.88 -0.75 4.39 4.67 3dxjE1 THR 50 HB -0.07 -0.00 -0.03 -0.04 4.32 4.19 3dxjE1 THR 50 HG23 0.02 -0.01 -0.19 -0.04 1.22 0.99 3dxjE1 LEU 51 H 0.02 0.13 0.11 -0.55 8.37 8.08 3dxjE1 LEU 51 HA 0.02 0.01 0.31 -0.75 4.35 3.94 3dxjE1 LEU 51 HB2 -0.16 0.31 0.00 -0.04 1.64 1.76 3dxjE1 LEU 51 HB3 0.01 0.02 0.19 -0.04 1.64 1.81 3dxjE1 LEU 51 HG -0.13 -0.07 -0.20 -0.04 1.64 1.20 3dxjE1 LEU 51 HD13 -0.18 0.01 -0.05 -0.04 0.93 0.67 3dxjE1 LEU 51 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 3dxjE1 GLU 52 H 0.08 -0.00 -0.18 -0.55 8.60 7.95 3dxjE1 GLU 52 HA 0.07 -0.03 0.22 -0.75 4.29 3.80 3dxjE1 GLU 52 HB2 0.07 0.12 -0.11 -0.04 2.09 2.12 3dxjE1 GLU 52 HB3 0.04 0.01 0.11 -0.04 1.99 2.12 3dxjE1 GLU 52 HG2 0.03 0.00 0.01 -0.04 2.34 2.35 3dxjE1 GLU 52 HG3 0.04 -0.07 -0.08 -0.04 2.34 2.19 3dxjE1 GLY 53 H 0.16 0.10 -0.12 -0.55 8.43 8.03 3dxjE1 GLY 53 HA2 -0.09 0.00 0.32 -0.51 4.01 3.74 3dxjE1 GLY 53 HA3 -0.18 0.19 0.40 -0.51 4.01 3.91 3dxjE1 LEU 54 H -0.52 0.20 0.16 -0.55 8.37 7.66 3dxjE1 LEU 54 HA -0.08 0.57 1.10 -0.75 4.35 5.20 3dxjE1 LEU 54 HB2 -0.19 0.02 0.13 -0.04 1.64 1.56 3dxjE1 LEU 54 HB3 -0.09 -0.03 0.02 -0.04 1.64 1.50 3dxjE1 LEU 54 HG -0.12 -0.10 -0.15 -0.04 1.64 1.23 3dxjE1 LEU 54 HD13 -0.07 0.01 -0.03 -0.04 0.93 0.80 3dxjE1 LEU 54 HD23 -0.03 0.05 -0.23 -0.04 0.89 0.64 3dxjE1 PHE 55 H 0.24 0.36 0.28 -0.55 8.34 8.66 3dxjE1 PHE 55 HA 0.02 0.12 0.86 -0.75 4.62 4.87 3dxjE1 PHE 55 HB2 0.01 0.02 -0.03 -0.04 3.15 3.12 3dxjE1 PHE 55 HB3 0.01 0.01 0.02 -0.04 3.06 3.06 3dxjE1 PHE 55 HD2 0.01 0.02 -0.09 -0.04 7.28 7.18 3dxjE1 PHE 55 HE2 0.00 0.02 -0.15 -0.04 7.38 7.21 3dxjE1 PHE 55 HZ 0.00 0.20 -0.18 -0.04 7.32 7.30 3dxjE1 ASP 56 H 0.15 0.09 0.08 -0.55 8.40 8.17 3dxjE1 ASP 56 HA 0.17 0.33 0.45 -0.75 4.63 4.83 3dxjE1 ASP 56 HB2 0.15 -0.08 0.02 -0.04 2.71 2.75 3dxjE1 ASP 56 HB3 0.51 0.12 -0.03 -0.04 2.70 3.26 3dxjE1 ASP 57 H 0.24 0.82 -0.08 -0.55 8.40 8.84 3dxjE1 ASP 57 HA 0.17 0.09 0.43 -0.75 4.63 4.57 3dxjE1 ASP 57 HB2 0.12 0.34 -0.08 -0.04 2.71 3.05 3dxjE1 ASP 57 HB3 0.19 -0.12 -0.08 -0.04 2.70 2.65 3dxjE1 PRO 58 HA -0.26 0.25 0.72 -0.51 4.44 4.64 3dxjE1 PRO 58 HB2 -0.08 -0.02 0.04 -0.04 2.28 2.18 3dxjE1 PRO 58 HB3 -0.13 0.09 -0.00 -0.04 2.02 1.95 3dxjE1 PRO 58 HG2 0.03 -0.05 -0.00 -0.04 2.03 1.97 3dxjE1 PRO 58 HG3 -0.01 0.04 0.03 -0.04 2.03 2.05 3dxjE1 PRO 58 HD2 0.09 0.03 0.21 -0.04 3.68 3.97 3dxjE1 PRO 58 HD3 0.06 0.34 0.16 -0.04 3.65 4.17 3dxjE1 ASN 59 H 0.19 0.13 -0.10 -0.55 8.53 8.20 3dxjE1 ASN 59 HA 0.10 0.08 0.46 -0.75 4.76 4.65 3dxjE1 ASN 59 HB2 0.10 0.07 0.11 -0.04 2.88 3.11 3dxjE1 ASN 59 HB3 0.17 0.02 0.16 -0.04 2.79 3.10 3dxjE1 ASN 59 HD21 0.06 0.00 -0.00 -0.04 7.03 7.05 3dxjE1 ASN 59 HD22 0.06 0.06 0.02 -0.04 7.74 7.84 3dxjE1 ALA 60 H 0.11 0.39 0.29 -0.55 8.40 8.63 3dxjE1 ALA 60 HA 0.08 0.12 0.24 -0.75 4.34 4.03 3dxjE1 ALA 60 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 3dxjE1 GLU 61 H 0.09 0.08 -0.22 -0.55 8.60 8.02 3dxjE1 GLU 61 HA 0.07 0.01 0.30 -0.75 4.29 3.91 3dxjE1 GLU 61 HB2 0.08 -0.05 0.06 -0.04 2.09 2.14 3dxjE1 GLU 61 HB3 0.05 0.04 -0.04 -0.04 1.99 1.99 3dxjE1 GLU 61 HG2 0.04 0.03 0.00 -0.04 2.34 2.37 3dxjE1 GLU 61 HG3 0.03 0.02 -0.00 -0.04 2.34 2.35 3dxjE1 THR 62 H 0.16 0.17 -0.12 -0.55 8.28 7.94 3dxjE1 THR 62 HA 0.06 -0.02 0.32 -0.75 4.39 4.00 3dxjE1 THR 62 HB 0.33 0.03 0.02 -0.04 4.32 4.66 3dxjE1 THR 62 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 3dxjE1 TRP 63 H 0.66 0.22 -0.33 -0.55 7.97 7.97 3dxjE1 TRP 63 HA 0.05 -0.03 0.34 -0.75 4.62 4.22 3dxjE1 TRP 63 HB2 0.07 0.12 0.14 -0.04 3.23 3.52 3dxjE1 TRP 63 HB3 0.05 -0.02 -0.03 -0.04 3.23 3.19 3dxjE1 TRP 63 HD1 0.13 0.02 -0.36 -0.04 7.22 6.97 3dxjE1 TRP 63 HE1 0.06 0.24 -0.17 -0.04 10.20 10.29 3dxjE1 TRP 63 HE3 0.16 -0.03 0.01 -0.04 7.59 7.69 3dxjE1 TRP 63 HZ2 -0.03 0.01 0.02 -0.04 7.44 7.39 3dxjE1 TRP 63 HZ3 0.19 0.04 0.01 -0.04 7.13 7.33 3dxjE1 TRP 63 HH2 0.06 -0.04 -0.01 -0.04 7.19 7.15 3dxjE1 ALA 64 H 0.23 0.66 0.04 -0.55 8.40 8.78 3dxjE1 ALA 64 HA 0.07 -0.02 0.30 -0.75 4.34 3.94 3dxjE1 ALA 64 HB3 0.04 -0.04 0.04 -0.04 1.41 1.41 3dxjE1 MET 65 H 0.06 0.71 -0.06 -0.55 8.47 8.63 3dxjE1 MET 65 HA -0.01 -0.09 0.27 -0.75 4.52 3.94 3dxjE1 MET 65 HB2 0.01 0.19 0.08 -0.04 2.15 2.38 3dxjE1 MET 65 HB3 -0.02 -0.05 -0.05 -0.04 2.03 1.87 3dxjE1 MET 65 HG2 -0.01 -0.09 -0.02 -0.04 2.63 2.47 3dxjE1 MET 65 HG3 0.03 0.03 -0.24 -0.04 2.56 2.34 3dxjE1 MET 65 HE3 0.01 -0.03 -0.10 -0.04 2.10 1.95 3dxjE1 LYS 66 H 0.00 0.61 -0.08 -0.55 8.42 8.40 3dxjE1 LYS 66 HA -0.03 -0.10 0.32 -0.75 4.32 3.75 3dxjE1 LYS 66 HB2 -0.07 0.13 0.17 -0.04 1.87 2.06 3dxjE1 LYS 66 HB3 -0.08 -0.09 -0.03 -0.04 1.79 1.55 3dxjE1 LYS 66 HG2 -0.08 0.49 0.10 -0.04 1.46 1.93 3dxjE1 LYS 66 HG3 -0.18 -0.10 -0.06 -0.04 1.46 1.07 3dxjE1 LYS 66 HD2 -0.07 -0.05 -0.03 -0.04 1.69 1.50 3dxjE1 LYS 66 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 3dxjE1 LYS 66 HE2 -0.05 0.02 -0.00 -0.04 2.99 2.92 3dxjE1 LYS 66 HE3 -0.09 -0.04 -0.05 -0.04 2.99 2.77 3dxjE1 GLU 67 H 0.03 0.58 -0.03 -0.55 8.60 8.63 3dxjE1 GLU 67 HA 0.01 -0.05 0.32 -0.75 4.29 3.82 3dxjE1 GLU 67 HB2 0.04 0.04 0.10 -0.04 2.09 2.22 3dxjE1 GLU 67 HB3 0.03 -0.01 -0.04 -0.04 1.99 1.93 3dxjE1 GLU 67 HG2 0.07 -0.06 0.00 -0.04 2.34 2.31 3dxjE1 GLU 67 HG3 0.11 0.20 -0.11 -0.04 2.34 2.50 3dxjE1 LEU 68 H 0.02 0.41 -0.12 -0.55 8.37 8.14 3dxjE1 LEU 68 HA 0.05 -0.03 0.21 -0.75 4.35 3.83 3dxjE1 LEU 68 HB2 0.00 0.19 0.06 -0.04 1.64 1.85 3dxjE1 LEU 68 HB3 0.03 -0.05 -0.11 -0.04 1.64 1.46 3dxjE1 LEU 68 HG 0.03 0.06 -0.06 -0.04 1.64 1.63 3dxjE1 LEU 68 HD13 -0.02 -0.04 -0.11 -0.04 0.93 0.72 3dxjE1 LEU 68 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 3dxjE1 LEU 69 H -0.00 0.39 -0.29 -0.55 8.37 7.93 3dxjE1 LEU 69 HA -0.00 -0.10 0.27 -0.75 4.35 3.77 3dxjE1 LEU 69 HB2 -0.02 0.32 0.16 -0.04 1.64 2.07 3dxjE1 LEU 69 HB3 -0.01 -0.16 -0.03 -0.04 1.64 1.39 3dxjE1 LEU 69 HG -0.02 0.25 0.00 -0.04 1.64 1.82 3dxjE1 LEU 69 HD13 -0.03 -0.04 -0.09 -0.04 0.93 0.72 3dxjE1 LEU 69 HD23 -0.03 -0.04 -0.08 -0.04 0.89 0.70 3dxjE1 THR 70 H -0.00 0.40 -0.09 -0.55 8.28 8.04 3dxjE1 THR 70 HA 0.00 -0.07 0.63 -0.75 4.39 4.19 3dxjE1 THR 70 HB -0.00 -0.09 0.13 -0.04 4.32 4.32 3dxjE1 THR 70 HG23 -0.01 0.01 0.04 -0.04 1.22 1.22 3dxjE1 GLY 71 H 0.00 0.07 0.21 -0.55 8.43 8.17 3dxjE1 GLY 71 HA2 0.01 0.20 0.35 -0.51 4.01 4.07 3dxjE1 GLY 71 HA3 0.00 -0.08 0.42 -0.51 4.01 3.84 3dxjE1 ARG 72 H 0.01 0.12 -1.49 -0.55 8.46 6.55 3dxjE1 ARG 72 HA -0.00 -0.02 0.33 -0.75 4.34 3.90 3dxjE1 ARG 72 HB2 0.01 0.12 0.13 -0.04 1.90 2.13 3dxjE1 ARG 72 HB3 0.01 -0.04 0.24 -0.04 1.80 1.97 3dxjE1 ARG 72 HG2 0.00 -0.08 -0.02 -0.04 1.67 1.54 3dxjE1 ARG 72 HG3 0.00 -0.11 -0.03 -0.04 1.67 1.49 3dxjE1 ARG 72 HD2 0.01 0.48 0.21 -0.04 3.22 3.89 3dxjE1 ARG 72 HD3 0.01 -0.09 0.05 -0.04 3.22 3.16 3dxjE1 LEU 73 H -0.01 0.48 -0.81 -0.55 8.37 7.48 3dxjE1 LEU 73 HA -0.01 0.06 0.56 -0.75 4.35 4.21 3dxjE1 LEU 73 HB2 0.02 0.09 -0.34 -0.04 1.64 1.37 3dxjE1 LEU 73 HB3 0.04 0.01 -0.22 -0.04 1.64 1.43 3dxjE1 LEU 73 HG 0.05 -0.05 -0.22 -0.04 1.64 1.37 3dxjE1 LEU 73 HD13 -0.00 -0.03 0.10 -0.04 0.93 0.96 3dxjE1 LEU 73 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.75 3dxjE1 VAL 74 H -0.03 0.19 0.11 -0.55 8.24 7.96 3dxjE1 VAL 74 HA -0.28 0.17 1.01 -0.75 4.13 4.27 3dxjE1 VAL 74 HB -0.21 0.07 -0.00 -0.04 2.12 1.94 3dxjE1 VAL 74 HG13 -0.14 -0.00 -0.20 -0.04 0.97 0.59 3dxjE1 VAL 74 HG23 -0.06 -0.02 0.02 -0.04 0.95 0.85 3dxjE1 PHE 75 H -0.99 0.14 0.09 -0.55 8.34 7.02 3dxjE1 PHE 75 HA -0.00 0.18 0.72 -0.75 4.62 4.77 3dxjE1 PHE 75 HB2 0.00 -0.17 0.17 -0.04 3.15 3.11 3dxjE1 PHE 75 HB3 -0.00 0.04 -0.01 -0.04 3.06 3.05 3dxjE1 PHE 75 HD2 -0.00 -0.04 -0.13 -0.04 7.28 7.07 3dxjE1 PHE 75 HE2 -0.00 0.02 -0.00 -0.04 7.38 7.35 3dxjE1 PHE 75 HZ 0.00 0.14 0.07 -0.04 7.32 7.49 3dxjE1 GLY 76 H 0.38 0.16 0.09 -0.55 8.43 8.51 3dxjE1 GLY 76 HA2 0.24 -0.01 0.32 -0.51 4.01 4.06 3dxjE1 GLY 76 HA3 0.07 0.22 0.59 -0.51 4.01 4.38 3dxjE1 GLU 77 H 0.09 0.13 0.10 -0.55 8.60 8.37 3dxjE1 GLU 77 HA 0.06 0.06 0.43 -0.75 4.29 4.08 3dxjE1 GLU 77 HB2 0.05 -0.01 0.15 -0.04 2.09 2.24 3dxjE1 GLU 77 HB3 0.04 -0.03 0.15 -0.04 1.99 2.10 3dxjE1 GLU 77 HG2 0.03 0.01 0.01 -0.04 2.34 2.34 3dxjE1 GLU 77 HG3 0.03 0.03 -0.10 -0.04 2.34 2.26 3dxjE1 ASN 78 H 0.03 0.13 -0.06 -0.55 8.53 8.08 3dxjE1 ASN 78 HA 0.02 0.21 0.91 -0.75 4.76 5.15 3dxjE1 ASN 78 HB2 0.02 0.03 -0.05 -0.04 2.88 2.83 3dxjE1 ASN 78 HB3 0.02 -0.04 0.10 -0.04 2.79 2.83 3dxjE1 ASN 78 HD21 0.01 -0.00 -0.12 -0.04 7.03 6.87 3dxjE1 ASN 78 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 3dxjE1 LEU 79 H 0.02 0.18 -0.08 -0.55 8.37 7.94 3dxjE1 LEU 79 HA 0.00 0.17 0.68 -0.75 4.35 4.45 3dxjE1 LEU 79 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 3dxjE1 LEU 79 HB3 -0.00 0.04 -0.08 -0.04 1.64 1.56 3dxjE1 LEU 79 HG 0.03 0.03 -0.36 -0.04 1.64 1.30 3dxjE1 LEU 79 HD13 0.01 -0.06 -0.31 -0.04 0.93 0.54 3dxjE1 LEU 79 HD23 -0.00 0.01 -0.25 -0.04 0.89 0.60 3dxjE1 VAL 80 H 0.01 0.12 0.07 -0.55 8.24 7.89 3dxjE1 VAL 80 HA 0.00 0.24 0.78 -0.75 4.13 4.39 3dxjE1 VAL 80 HB 0.00 -0.00 0.10 -0.04 2.12 2.18 3dxjE1 VAL 80 HG13 -0.00 0.01 -0.32 -0.04 0.97 0.61 3dxjE1 VAL 80 HG23 0.01 0.01 -0.20 -0.04 0.95 0.72 3dxjE1 PRO 81 HA 0.01 0.05 0.48 -0.51 4.44 4.46 3dxjE1 PRO 81 HB2 0.01 -0.14 0.14 -0.04 2.28 2.24 3dxjE1 PRO 81 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 3dxjE1 PRO 81 HG2 0.00 0.08 0.09 -0.04 2.03 2.16 3dxjE1 PRO 81 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 3dxjE1 PRO 81 HD2 0.00 0.10 0.20 -0.04 3.68 3.95 3dxjE1 PRO 81 HD3 0.00 0.24 0.21 -0.04 3.65 4.06 3dxjE1 GLU 82 H 0.01 0.16 0.19 -0.55 8.60 8.41 3dxjE1 GLU 82 HA 0.01 0.12 0.35 -0.75 4.29 4.01 3dxjE1 GLU 82 HB2 0.01 -0.04 0.07 -0.04 2.09 2.09 3dxjE1 GLU 82 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 3dxjE1 GLU 82 HG2 0.01 0.06 0.11 -0.04 2.34 2.48 3dxjE1 GLU 82 HG3 0.01 -0.06 0.17 -0.04 2.34 2.42 3dxjE1 ASP 83 H 0.01 -0.01 -0.27 -0.55 8.40 7.58 3dxjE1 ASP 83 HA 0.01 0.29 1.18 -0.75 4.63 5.36 3dxjE1 ASP 83 HB2 0.01 -0.02 0.01 -0.04 2.71 2.67 3dxjE1 ASP 83 HB3 0.01 0.02 -0.04 -0.04 2.70 2.66 3dxjE1 ARG 84 H 0.01 0.14 -0.02 -0.55 8.46 8.04 3dxjE1 ARG 84 HA 0.01 0.03 0.36 -0.75 4.34 3.99 3dxjE1 ARG 84 HB2 0.01 -0.04 0.13 -0.04 1.90 1.96 3dxjE1 ARG 84 HB3 0.01 0.07 0.07 -0.04 1.80 1.90 3dxjE1 ARG 84 HG2 0.01 0.02 -0.08 -0.04 1.67 1.58 3dxjE1 ARG 84 HG3 0.01 -0.02 0.08 -0.04 1.67 1.70 3dxjE1 ARG 84 HD2 0.00 0.01 0.01 -0.04 3.22 3.20 3dxjE1 ARG 84 HD3 0.00 0.04 -0.01 -0.04 3.22 3.22 3dxjE1 LEU 85 H 0.01 0.20 -0.40 -0.55 8.37 7.63 3dxjE1 LEU 85 HA 0.01 0.07 0.24 -0.75 4.35 3.90 3dxjE1 LEU 85 HB2 0.00 0.06 -0.02 -0.04 1.64 1.65 3dxjE1 LEU 85 HB3 0.00 0.04 -0.01 -0.04 1.64 1.63 3dxjE1 LEU 85 HG 0.01 -0.11 -0.19 -0.04 1.64 1.32 3dxjE1 LEU 85 HD13 0.01 0.05 0.03 -0.04 0.93 0.99 3dxjE1 LEU 85 HD23 0.01 -0.04 -0.16 -0.04 0.89 0.65 3dxjE1 GLN 86 H 0.03 0.12 -0.06 -0.55 8.47 8.02 3dxjE1 GLN 86 HA 0.09 0.06 0.28 -0.75 4.36 4.03 3dxjE1 GLN 86 HB2 0.04 0.00 0.09 -0.04 2.15 2.23 3dxjE1 GLN 86 HB3 0.06 0.03 0.04 -0.04 2.02 2.11 3dxjE1 GLN 86 HG2 0.05 0.01 0.08 -0.04 2.40 2.50 3dxjE1 GLN 86 HG3 0.03 -0.04 0.15 -0.04 2.39 2.48 3dxjE1 GLN 86 HE21 0.02 -0.05 0.03 -0.04 6.97 6.93 3dxjE1 GLN 86 HE22 0.02 0.03 0.08 -0.04 7.69 7.78 3dxjE1 LYS 87 H 0.03 0.46 -0.38 -0.55 8.42 7.97 3dxjE1 LYS 87 HA 0.03 -0.03 0.29 -0.75 4.32 3.87 3dxjE1 LYS 87 HB2 0.02 -0.05 0.04 -0.04 1.87 1.84 3dxjE1 LYS 87 HB3 0.02 0.19 0.28 -0.04 1.79 2.24 3dxjE1 LYS 87 HG2 0.02 0.08 -0.05 -0.04 1.46 1.46 3dxjE1 LYS 87 HG3 0.02 -0.02 -0.03 -0.04 1.46 1.38 3dxjE1 LYS 87 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 3dxjE1 LYS 87 HD3 0.01 -0.05 0.10 -0.04 1.68 1.71 3dxjE1 LYS 87 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 3dxjE1 LYS 87 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 3dxjE1 GLU 88 H 0.02 0.41 0.23 -0.55 8.60 8.72 3dxjE1 GLU 88 HA 0.01 -0.06 0.40 -0.75 4.29 3.89 3dxjE1 GLU 88 HB2 0.02 0.05 0.05 -0.04 2.09 2.16 3dxjE1 GLU 88 HB3 0.01 -0.06 0.08 -0.04 1.99 1.99 3dxjE1 GLU 88 HG2 0.01 0.27 0.27 -0.04 2.34 2.84 3dxjE1 GLU 88 HG3 0.01 -0.09 -0.01 -0.04 2.34 2.21 3dxjE1 MET 89 H 0.04 0.95 -0.37 -0.55 8.47 8.53 3dxjE1 MET 89 HA 0.11 -0.07 0.38 -0.75 4.52 4.18 3dxjE1 MET 89 HB2 -0.01 -0.12 -0.15 -0.04 2.15 1.82 3dxjE1 MET 89 HB3 0.03 0.04 -0.21 -0.04 2.03 1.85 3dxjE1 MET 89 HG2 -0.61 0.06 -0.18 -0.04 2.63 1.86 3dxjE1 MET 89 HG3 -0.17 -0.02 -0.02 -0.04 2.56 2.31 3dxjE1 MET 89 HE3 -0.03 -0.01 -0.11 -0.04 2.10 1.91 3dxjE1 GLU 90 H 0.10 0.98 0.18 -0.55 8.60 9.32 3dxjE1 GLU 90 HA 0.26 0.11 0.49 -0.75 4.29 4.40 3dxjE1 GLU 90 HB2 0.07 0.05 0.12 -0.04 2.09 2.29 3dxjE1 GLU 90 HB3 0.06 -0.10 0.03 -0.04 1.99 1.95 3dxjE1 GLU 90 HG2 0.17 0.00 0.00 -0.04 2.34 2.47 3dxjE1 GLU 90 HG3 0.13 0.10 -0.00 -0.04 2.34 2.52 3dxjE1 ARG 91 H 0.06 0.33 -0.34 -0.55 8.46 7.96 3dxjE1 ARG 91 HA 0.02 0.04 0.48 -0.75 4.34 4.13 3dxjE1 ARG 91 HB2 -0.00 0.13 0.21 -0.04 1.90 2.20 3dxjE1 ARG 91 HB3 -0.01 -0.07 -0.02 -0.04 1.80 1.66 3dxjE1 ARG 91 HG2 0.01 -0.05 -0.05 -0.04 1.67 1.54 3dxjE1 ARG 91 HG3 0.02 0.13 -0.09 -0.04 1.67 1.70 3dxjE1 ARG 91 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 3dxjE1 ARG 91 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 3dxjE1 ILE 92 H -0.02 0.47 0.09 -0.55 8.25 8.23 3dxjE1 ILE 92 HA -0.21 -0.05 0.35 -0.75 4.18 3.51 3dxjE1 ILE 92 HB -0.39 0.04 0.07 -0.04 1.89 1.57 3dxjE1 ILE 92 HG12 -0.10 -0.11 0.07 -0.04 1.49 1.30 3dxjE1 ILE 92 HG13 -0.03 0.51 0.26 -0.04 1.21 1.91 3dxjE1 ILE 92 HG23 -0.67 -0.02 -0.03 -0.04 0.93 0.17 3dxjE1 ILE 92 HD13 0.05 -0.05 -0.10 -0.04 0.88 0.74 3dxjE1 TYR 93 H 0.20 0.39 -0.32 -0.55 8.29 8.00 3dxjE1 TYR 93 HA 0.05 0.16 0.88 -0.75 4.56 4.90 3dxjE1 TYR 93 HB2 0.12 0.04 0.12 -0.04 3.06 3.30 3dxjE1 TYR 93 HB3 0.06 -0.10 0.00 -0.04 2.98 2.91 3dxjE1 TYR 93 HD2 -0.01 0.06 -0.13 -0.04 7.15 7.03 3dxjE1 TYR 93 HE2 -0.02 0.11 -0.05 -0.04 6.85 6.85 3dxjE1 PRO 94 HA 0.07 0.24 0.38 -0.51 4.44 4.62 3dxjE1 PRO 94 HB2 0.04 0.00 -0.02 -0.04 2.28 2.26 3dxjE1 PRO 94 HB3 0.03 -0.04 0.05 -0.04 2.02 2.01 3dxjE1 PRO 94 HG2 0.02 -0.07 0.06 -0.04 2.03 2.01 3dxjE1 PRO 94 HG3 0.02 0.14 0.07 -0.04 2.03 2.22 3dxjE1 PRO 94 HD2 0.07 -0.03 0.16 -0.04 3.68 3.83 3dxjE1 PRO 94 HD3 0.02 0.41 -0.06 -0.04 3.65 3.98 3dxjE1 GLY 95 H 0.11 0.01 -0.44 -0.55 8.43 7.56 3dxjE1 GLY 95 HA2 0.05 -0.08 0.14 -0.51 4.01 3.61 3dxjE1 GLY 95 HA3 -0.02 0.10 0.41 -0.51 4.01 4.00 3dxjE1 GLU 96 H -0.08 0.22 0.26 -0.55 8.60 8.45 3dxjE1 GLU 96 HA -0.04 -0.00 0.27 -0.75 4.29 3.76 3dxjE1 GLU 96 HB2 -0.01 0.27 -0.40 -0.04 2.09 1.91 3dxjE1 GLU 96 HB3 -0.01 0.00 0.07 -0.04 1.99 2.01 3dxjE1 GLU 96 HG2 -0.02 -0.08 0.06 -0.04 2.34 2.27 3dxjE1 GLU 96 HG3 -0.03 -0.00 0.07 -0.04 2.34 2.34