============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 14 0.900 18.015 13.764 7.639 -99.200 -91.000 TYR 25 0.840 15.038 9.896 6.904 -99.200 -91.000 TYR 32 0.840 7.408 18.750 9.185 -99.200 -91.000 TRP 52 1.040 13.881 19.387 12.257 -99.200 -91.000 TRP6 52 1.020 12.715 17.871 13.677 -99.200 -91.000 HIS 60 0.900 19.837 17.079 -0.982 -99.200 -91.000 TRP 74 1.040 10.166 4.800 3.413 -99.200 -91.000 TRP6 74 1.020 12.251 5.540 4.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d0sA1 ASP 1 HA -0.95 0.08 0.17 -0.75 4.63 3.18 2d0sA1 ASP 1 HB2 -0.48 -0.16 0.11 -0.04 2.71 2.14 2d0sA1 ASP 1 HB3 -0.27 0.11 0.06 -0.04 2.70 2.56 2d0sA1 GLU 2 H -1.07 0.17 0.10 -0.55 8.60 7.25 2d0sA1 GLU 2 HA -1.32 0.12 0.28 -0.75 4.29 2.61 2d0sA1 GLU 2 HB2 -0.51 0.06 0.10 -0.04 2.09 1.70 2d0sA1 GLU 2 HB3 -0.32 -0.00 0.08 -0.04 1.99 1.71 2d0sA1 GLU 2 HG2 -0.12 -0.02 -0.11 -0.04 2.34 2.05 2d0sA1 GLU 2 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 2d0sA1 ALA 3 H -0.32 0.12 -0.10 -0.55 8.40 7.55 2d0sA1 ALA 3 HA -0.13 0.11 0.42 -0.75 4.34 3.99 2d0sA1 ALA 3 HB3 -0.12 0.03 0.03 -0.04 1.41 1.31 2d0sA1 LEU 4 H -0.24 0.14 -0.31 -0.55 8.37 7.41 2d0sA1 LEU 4 HA -0.09 0.06 0.49 -0.75 4.35 4.06 2d0sA1 LEU 4 HB2 -0.15 -0.04 0.04 -0.04 1.64 1.45 2d0sA1 LEU 4 HB3 -0.15 0.19 -0.01 -0.04 1.64 1.64 2d0sA1 LEU 4 HG -0.08 -0.03 -0.01 -0.04 1.64 1.49 2d0sA1 LEU 4 HD13 -0.06 0.00 -0.04 -0.04 0.93 0.79 2d0sA1 LEU 4 HD23 -0.05 -0.02 -0.01 -0.04 0.89 0.77 2d0sA1 ALA 5 H -0.24 0.46 -0.16 -0.55 8.40 7.91 2d0sA1 ALA 5 HA -0.03 0.05 0.32 -0.75 4.34 3.93 2d0sA1 ALA 5 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 2d0sA1 LYS 6 H -0.08 0.48 -0.22 -0.55 8.42 8.05 2d0sA1 LYS 6 HA 0.03 -0.10 0.47 -0.75 4.32 3.97 2d0sA1 LYS 6 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 2d0sA1 LYS 6 HB3 -0.05 0.11 0.19 -0.04 1.79 2.01 2d0sA1 LYS 6 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.38 2d0sA1 LYS 6 HG3 -0.01 0.05 -0.25 -0.04 1.46 1.21 2d0sA1 LYS 6 HD2 0.02 -0.06 0.04 -0.04 1.69 1.64 2d0sA1 LYS 6 HD3 0.02 -0.00 0.01 -0.04 1.68 1.67 2d0sA1 LYS 6 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 2d0sA1 LYS 6 HE3 0.00 0.01 -0.04 -0.04 2.99 2.92 2d0sA1 ALA 7 H -0.04 0.51 -0.13 -0.55 8.40 8.19 2d0sA1 ALA 7 HA -0.01 0.01 0.40 -0.75 4.34 3.99 2d0sA1 ALA 7 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 2d0sA1 LYS 8 H -0.01 0.41 -0.45 -0.55 8.42 7.82 2d0sA1 LYS 8 HA 0.02 0.19 0.91 -0.75 4.32 4.69 2d0sA1 LYS 8 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 2d0sA1 LYS 8 HB3 -0.00 -0.03 0.17 -0.04 1.79 1.89 2d0sA1 LYS 8 HG2 -0.03 0.14 -0.05 -0.04 1.46 1.48 2d0sA1 LYS 8 HG3 -0.03 -0.10 -0.05 -0.04 1.46 1.25 2d0sA1 LYS 8 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 2d0sA1 LYS 8 HD3 0.00 0.16 -0.15 -0.04 1.68 1.65 2d0sA1 LYS 8 HE2 -0.02 0.00 -0.09 -0.04 2.99 2.84 2d0sA1 LYS 8 HE3 -0.02 -0.08 -0.02 -0.04 2.99 2.83 2d0sA1 GLY 9 H 0.03 0.43 -0.41 -0.55 8.43 7.94 2d0sA1 GLY 9 HA2 0.05 0.02 0.33 -0.51 4.01 3.89 2d0sA1 GLY 9 HA3 0.07 0.12 0.45 -0.51 4.01 4.15 2d0sA1 CYS 10 H 0.07 0.39 -0.28 -0.55 8.50 8.13 2d0sA1 CYS 10 HA 0.18 0.12 0.40 -0.75 4.58 4.52 2d0sA1 CYS 10 HB2 0.17 -0.03 -0.09 -0.04 2.97 2.98 2d0sA1 CYS 10 HB3 0.27 -0.03 -0.05 -0.04 2.97 3.13 2d0sA1 MET 11 H 0.10 0.15 -0.29 -0.55 8.47 7.88 2d0sA1 MET 11 HA 0.12 0.31 0.42 -0.75 4.52 4.62 2d0sA1 MET 11 HB2 0.06 0.01 0.04 -0.04 2.15 2.23 2d0sA1 MET 11 HB3 0.10 0.04 0.18 -0.04 2.03 2.30 2d0sA1 MET 11 HG2 0.10 -0.02 -0.15 -0.04 2.63 2.52 2d0sA1 MET 11 HG3 0.07 -0.02 0.00 -0.04 2.56 2.58 2d0sA1 MET 11 HE3 0.22 -0.02 0.02 -0.04 2.10 2.27 2d0sA1 ALA 12 H 0.06 0.36 -0.56 -0.55 8.40 7.71 2d0sA1 ALA 12 HA 0.01 0.05 0.50 -0.75 4.34 4.15 2d0sA1 ALA 12 HB3 0.02 0.02 0.05 -0.04 1.41 1.45 2d0sA1 CYS 13 H 0.01 0.34 -0.09 -0.55 8.50 8.21 2d0sA1 CYS 13 HA -0.12 0.09 0.92 -0.75 4.58 4.71 2d0sA1 CYS 13 HB2 -0.12 0.14 0.06 -0.04 2.97 3.01 2d0sA1 CYS 13 HB3 -0.32 -0.08 0.08 -0.04 2.97 2.60 2d0sA1 HIS 14 H -0.02 0.23 -0.04 -0.55 8.41 8.04 2d0sA1 HIS 14 HA -0.27 0.21 0.72 -0.75 4.63 4.54 2d0sA1 HIS 14 HB2 -0.29 -0.01 -0.11 -0.04 3.26 2.81 2d0sA1 HIS 14 HB3 -1.15 -0.02 -0.16 -0.04 3.20 1.83 2d0sA1 HIS 14 HD2 0.04 0.05 -0.05 -0.04 6.97 6.97 2d0sA1 HIS 14 HE1 -0.19 -0.04 -0.04 -0.04 7.75 7.44 2d0sA1 ALA 15 H -0.20 0.35 0.12 -0.55 8.40 8.12 2d0sA1 ALA 15 HA -0.02 0.19 0.88 -0.75 4.34 4.64 2d0sA1 ALA 15 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.34 2d0sA1 ILE 16 H 0.08 0.18 0.16 -0.55 8.25 8.13 2d0sA1 ILE 16 HA 0.13 0.04 0.51 -0.75 4.18 4.10 2d0sA1 ILE 16 HB 0.09 -0.04 0.16 -0.04 1.89 2.06 2d0sA1 ILE 16 HG12 0.35 0.03 0.02 -0.04 1.49 1.85 2d0sA1 ILE 16 HG13 0.27 -0.02 0.10 -0.04 1.21 1.52 2d0sA1 ILE 16 HG23 0.04 0.03 -0.11 -0.04 0.93 0.85 2d0sA1 ILE 16 HD13 0.30 0.01 0.01 -0.04 0.88 1.17 2d0sA1 ASP 17 H 0.01 0.07 0.01 -0.55 8.40 7.95 2d0sA1 ASP 17 HA -0.01 0.19 0.86 -0.75 4.63 4.91 2d0sA1 ASP 17 HB2 0.00 0.05 0.08 -0.04 2.71 2.81 2d0sA1 ASP 17 HB3 0.01 0.06 0.05 -0.04 2.70 2.78 2d0sA1 LYS 18 H -0.04 0.14 -0.15 -0.55 8.42 7.81 2d0sA1 LYS 18 HA -0.03 0.19 0.73 -0.75 4.32 4.46 2d0sA1 LYS 18 HB2 -0.03 0.11 0.09 -0.04 1.87 2.00 2d0sA1 LYS 18 HB3 -0.01 0.08 -0.01 -0.04 1.79 1.80 2d0sA1 LYS 18 HG2 -0.02 -0.20 -0.08 -0.04 1.46 1.11 2d0sA1 LYS 18 HG3 -0.02 0.11 -0.14 -0.04 1.46 1.37 2d0sA1 LYS 18 HD2 -0.00 0.02 -0.19 -0.04 1.69 1.48 2d0sA1 LYS 18 HD3 -0.00 -0.04 -0.09 -0.04 1.68 1.51 2d0sA1 LYS 18 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2d0sA1 LYS 18 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2d0sA1 LYS 19 H -0.04 0.14 0.13 -0.55 8.42 8.10 2d0sA1 LYS 19 HA -0.11 0.17 0.87 -0.75 4.32 4.51 2d0sA1 LYS 19 HB2 -0.06 0.24 -0.01 -0.04 1.87 2.00 2d0sA1 LYS 19 HB3 -0.08 -0.11 0.07 -0.04 1.79 1.63 2d0sA1 LYS 19 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.42 2d0sA1 LYS 19 HG3 -0.03 -0.09 0.17 -0.04 1.46 1.47 2d0sA1 LYS 19 HD2 -0.02 0.13 -0.06 -0.04 1.69 1.70 2d0sA1 LYS 19 HD3 0.01 0.00 -0.00 -0.04 1.68 1.64 2d0sA1 LYS 19 HE2 -0.00 -0.05 0.03 -0.04 2.99 2.93 2d0sA1 LYS 19 HE3 -0.01 0.00 -0.00 -0.04 2.99 2.94 2d0sA1 LEU 20 H -0.13 0.48 -0.04 -0.55 8.37 8.13 2d0sA1 LEU 20 HA -0.06 0.11 0.67 -0.75 4.35 4.31 2d0sA1 LEU 20 HB2 -0.15 0.23 -0.16 -0.04 1.64 1.51 2d0sA1 LEU 20 HB3 -0.08 -0.01 0.10 -0.04 1.64 1.60 2d0sA1 LEU 20 HG -0.10 -0.06 -0.43 -0.04 1.64 1.01 2d0sA1 LEU 20 HD13 -0.05 -0.01 -0.35 -0.04 0.93 0.47 2d0sA1 LEU 20 HD23 -0.04 0.05 -0.38 -0.04 0.89 0.47 2d0sA1 VAL 21 H -0.11 0.12 0.18 -0.55 8.24 7.88 2d0sA1 VAL 21 HA -0.07 0.02 0.45 -0.75 4.13 3.77 2d0sA1 VAL 21 HB -0.15 0.03 0.13 -0.04 2.12 2.09 2d0sA1 VAL 21 HG13 -0.06 -0.00 -0.01 -0.04 0.97 0.86 2d0sA1 VAL 21 HG23 -0.07 -0.01 0.12 -0.04 0.95 0.96 2d0sA1 GLY 22 H -0.36 0.62 0.14 -0.55 8.43 8.28 2d0sA1 GLY 22 HA2 -0.21 0.17 0.85 -0.51 4.01 4.31 2d0sA1 GLY 22 HA3 -0.59 0.01 0.29 -0.51 4.01 3.22 2d0sA1 PRO 23 HA -0.33 0.01 0.40 -0.51 4.44 4.01 2d0sA1 PRO 23 HB2 -1.11 0.10 -0.09 -0.04 2.28 1.13 2d0sA1 PRO 23 HB3 -1.67 0.03 0.04 -0.04 2.02 0.38 2d0sA1 PRO 23 HG2 -0.54 0.02 -0.05 -0.04 2.03 1.43 2d0sA1 PRO 23 HG3 -2.06 0.02 -0.02 -0.04 2.03 -0.07 2d0sA1 PRO 23 HD2 -0.16 0.10 0.16 -0.04 3.68 3.74 2d0sA1 PRO 23 HD3 -0.47 0.14 0.12 -0.04 3.65 3.39 2d0sA1 SER 24 H -0.22 0.04 0.10 -0.55 8.46 7.83 2d0sA1 SER 24 HA -0.21 0.25 0.50 -0.75 4.49 4.28 2d0sA1 SER 24 HB2 -0.08 0.05 -0.23 -0.04 3.95 3.65 2d0sA1 SER 24 HB3 -0.09 -0.02 -0.25 -0.04 3.93 3.52 2d0sA1 TYR 25 H -0.19 0.50 0.33 -0.55 8.29 8.38 2d0sA1 TYR 25 HA -0.17 0.08 0.43 -0.75 4.56 4.14 2d0sA1 TYR 25 HB2 -0.15 -0.04 0.15 -0.04 3.06 2.99 2d0sA1 TYR 25 HB3 -0.30 0.05 0.07 -0.04 2.98 2.76 2d0sA1 TYR 25 HD2 -0.10 -0.04 -0.13 -0.04 7.15 6.84 2d0sA1 TYR 25 HE2 -0.18 -0.00 -0.16 -0.04 6.85 6.47 2d0sA1 LYS 26 H -0.01 0.39 0.04 -0.55 8.42 8.29 2d0sA1 LYS 26 HA -0.03 0.26 0.52 -0.75 4.32 4.32 2d0sA1 LYS 26 HB2 -0.01 0.00 0.18 -0.04 1.87 2.00 2d0sA1 LYS 26 HB3 -0.00 -0.02 0.02 -0.04 1.79 1.74 2d0sA1 LYS 26 HG2 -0.03 0.16 -0.00 -0.04 1.46 1.54 2d0sA1 LYS 26 HG3 -0.02 -0.01 0.00 -0.04 1.46 1.40 2d0sA1 LYS 26 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.60 2d0sA1 LYS 26 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.61 2d0sA1 LYS 26 HE2 -0.00 -0.05 -0.08 -0.04 2.99 2.81 2d0sA1 LYS 26 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 2d0sA1 ASP 27 H -0.03 0.09 -0.38 -0.55 8.40 7.54 2d0sA1 ASP 27 HA 0.10 0.07 0.38 -0.75 4.63 4.43 2d0sA1 ASP 27 HB2 -0.13 0.03 0.07 -0.04 2.71 2.64 2d0sA1 ASP 27 HB3 0.14 0.04 -0.07 -0.04 2.70 2.77 2d0sA1 VAL 28 H 0.00 0.32 -0.30 -0.55 8.24 7.71 2d0sA1 VAL 28 HA 0.47 0.02 0.35 -0.75 4.13 4.22 2d0sA1 VAL 28 HB 0.09 0.09 0.11 -0.04 2.12 2.37 2d0sA1 VAL 28 HG13 0.21 -0.01 -0.19 -0.04 0.97 0.93 2d0sA1 VAL 28 HG23 -0.06 0.04 -0.10 -0.04 0.95 0.79 2d0sA1 ALA 29 H 0.04 0.61 -0.09 -0.55 8.40 8.41 2d0sA1 ALA 29 HA 0.06 -0.04 0.28 -0.75 4.34 3.88 2d0sA1 ALA 29 HB3 -0.05 0.08 0.04 -0.04 1.41 1.45 2d0sA1 LYS 30 H 0.07 0.24 -0.47 -0.55 8.42 7.70 2d0sA1 LYS 30 HA 0.02 0.03 0.55 -0.75 4.32 4.16 2d0sA1 LYS 30 HB2 0.08 0.03 0.17 -0.04 1.87 2.10 2d0sA1 LYS 30 HB3 0.03 -0.07 0.02 -0.04 1.79 1.72 2d0sA1 LYS 30 HG2 0.01 -0.07 0.04 -0.04 1.46 1.40 2d0sA1 LYS 30 HG3 0.02 0.08 0.02 -0.04 1.46 1.53 2d0sA1 LYS 30 HD2 0.04 -0.03 -0.09 -0.04 1.69 1.57 2d0sA1 LYS 30 HD3 0.03 -0.06 -0.02 -0.04 1.68 1.59 2d0sA1 LYS 30 HE2 0.01 -0.05 -0.01 -0.04 2.99 2.90 2d0sA1 LYS 30 HE3 0.01 0.07 -0.04 -0.04 2.99 2.99 2d0sA1 LYS 31 H 0.09 0.40 -0.17 -0.55 8.42 8.18 2d0sA1 LYS 31 HA -0.17 0.06 0.61 -0.75 4.32 4.06 2d0sA1 LYS 31 HB2 0.02 0.06 0.10 -0.04 1.87 2.00 2d0sA1 LYS 31 HB3 -0.40 0.02 0.08 -0.04 1.79 1.44 2d0sA1 LYS 31 HG2 -0.86 -0.06 -0.04 -0.04 1.46 0.46 2d0sA1 LYS 31 HG3 -0.37 -0.02 0.08 -0.04 1.46 1.10 2d0sA1 LYS 31 HD2 -0.65 -0.01 -0.02 -0.04 1.69 0.97 2d0sA1 LYS 31 HD3 -0.72 -0.01 -0.05 -0.04 1.68 0.87 2d0sA1 LYS 31 HE2 -0.46 -0.02 -0.00 -0.04 2.99 2.46 2d0sA1 LYS 31 HE3 -0.87 0.04 -0.04 -0.04 2.99 2.09 2d0sA1 TYR 32 H 0.10 0.45 -0.09 -0.55 8.29 8.19 2d0sA1 TYR 32 HA 0.02 0.14 0.96 -0.75 4.56 4.93 2d0sA1 TYR 32 HB2 0.04 0.06 -0.13 -0.04 3.06 2.99 2d0sA1 TYR 32 HB3 0.03 -0.13 0.05 -0.04 2.98 2.88 2d0sA1 TYR 32 HD2 0.09 0.07 -0.02 -0.04 7.15 7.25 2d0sA1 TYR 32 HE2 0.22 -0.02 -0.06 -0.04 6.85 6.95 2d0sA1 THR 33 H 0.17 0.05 0.16 -0.55 8.28 8.12 2d0sA1 THR 33 HA 0.05 0.43 0.93 -0.75 4.39 5.05 2d0sA1 THR 33 HB 0.03 -0.05 0.18 -0.04 4.32 4.44 2d0sA1 THR 33 HG23 0.03 0.06 -0.17 -0.04 1.22 1.09 2d0sA1 GLU 34 H 0.02 0.25 0.15 -0.55 8.60 8.47 2d0sA1 GLU 34 HA 0.01 0.11 0.31 -0.75 4.29 3.97 2d0sA1 GLU 34 HB2 0.01 0.01 0.12 -0.04 2.09 2.18 2d0sA1 GLU 34 HB3 0.00 0.09 0.12 -0.04 1.99 2.16 2d0sA1 GLU 34 HG2 0.01 -0.04 -0.06 -0.04 2.34 2.22 2d0sA1 GLU 34 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 2d0sA1 ALA 35 H 0.03 0.04 -0.59 -0.55 8.40 7.33 2d0sA1 ALA 35 HA 0.01 0.08 0.39 -0.75 4.34 4.07 2d0sA1 ALA 35 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 2d0sA1 ASP 36 H 0.04 0.59 -0.25 -0.55 8.40 8.24 2d0sA1 ASP 36 HA 0.01 0.14 0.78 -0.75 4.63 4.81 2d0sA1 ASP 36 HB2 0.06 0.15 0.05 -0.04 2.71 2.93 2d0sA1 ASP 36 HB3 -0.05 -0.05 0.13 -0.04 2.70 2.69 2d0sA1 VAL 37 H -0.01 0.38 -0.36 -0.55 8.24 7.71 2d0sA1 VAL 37 HA -0.05 0.04 0.33 -0.75 4.13 3.70 2d0sA1 VAL 37 HB -0.01 0.10 0.08 -0.04 2.12 2.25 2d0sA1 VAL 37 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 2d0sA1 VAL 37 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.90 2d0sA1 PRO 38 HA -0.01 0.05 0.38 -0.51 4.44 4.34 2d0sA1 PRO 38 HB2 -0.01 0.04 -0.09 -0.04 2.28 2.19 2d0sA1 PRO 38 HB3 -0.00 0.03 0.03 -0.04 2.02 2.03 2d0sA1 PRO 38 HG2 -0.00 0.09 0.04 -0.04 2.03 2.12 2d0sA1 PRO 38 HG3 -0.00 0.03 0.03 -0.04 2.03 2.05 2d0sA1 PRO 38 HD2 -0.01 0.17 -0.13 -0.04 3.68 3.67 2d0sA1 PRO 38 HD3 -0.01 0.12 0.05 -0.04 3.65 3.77 2d0sA1 LYS 39 H -0.03 0.19 -0.32 -0.55 8.42 7.71 2d0sA1 LYS 39 HA -0.01 0.05 0.48 -0.75 4.32 4.08 2d0sA1 LYS 39 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 2d0sA1 LYS 39 HB3 -0.05 0.14 0.14 -0.04 1.79 1.98 2d0sA1 LYS 39 HG2 -0.03 -0.02 -0.17 -0.04 1.46 1.20 2d0sA1 LYS 39 HG3 0.01 -0.01 0.00 -0.04 1.46 1.42 2d0sA1 LYS 39 HD2 -0.14 0.04 -0.05 -0.04 1.69 1.50 2d0sA1 LYS 39 HD3 0.02 0.01 -0.07 -0.04 1.68 1.60 2d0sA1 LYS 39 HE2 0.05 -0.03 0.02 -0.04 2.99 2.99 2d0sA1 LYS 39 HE3 0.18 0.02 -0.01 -0.04 2.99 3.14 2d0sA1 LEU 40 H -0.10 0.48 -0.09 -0.55 8.37 8.12 2d0sA1 LEU 40 HA -0.10 0.05 0.31 -0.75 4.35 3.86 2d0sA1 LEU 40 HB2 -0.12 0.05 0.04 -0.04 1.64 1.58 2d0sA1 LEU 40 HB3 -0.12 -0.02 -0.09 -0.04 1.64 1.37 2d0sA1 LEU 40 HG -0.37 0.10 0.01 -0.04 1.64 1.34 2d0sA1 LEU 40 HD13 -0.31 -0.01 -0.15 -0.04 0.93 0.41 2d0sA1 LEU 40 HD23 -0.58 -0.00 -0.08 -0.04 0.89 0.19 2d0sA1 VAL 41 H -0.04 0.54 -0.14 -0.55 8.24 8.05 2d0sA1 VAL 41 HA -0.02 0.02 0.51 -0.75 4.13 3.88 2d0sA1 VAL 41 HB -0.02 0.13 0.12 -0.04 2.12 2.32 2d0sA1 VAL 41 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 2d0sA1 VAL 41 HG23 -0.02 0.02 -0.04 -0.04 0.95 0.87 2d0sA1 GLU 42 H -0.01 0.43 -0.20 -0.55 8.60 8.28 2d0sA1 GLU 42 HA 0.01 -0.02 0.48 -0.75 4.29 4.02 2d0sA1 GLU 42 HB2 0.00 0.13 0.19 -0.04 2.09 2.37 2d0sA1 GLU 42 HB3 0.01 0.04 -0.03 -0.04 1.99 1.98 2d0sA1 GLU 42 HG2 0.01 -0.01 0.03 -0.04 2.34 2.32 2d0sA1 GLU 42 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 2d0sA1 LYS 43 H 0.00 0.41 -0.18 -0.55 8.42 8.10 2d0sA1 LYS 43 HA 0.05 0.10 0.38 -0.75 4.32 4.09 2d0sA1 LYS 43 HB2 0.03 -0.01 0.05 -0.04 1.87 1.89 2d0sA1 LYS 43 HB3 0.01 0.11 0.11 -0.04 1.79 1.99 2d0sA1 LYS 43 HG2 0.10 -0.07 -0.10 -0.04 1.46 1.35 2d0sA1 LYS 43 HG3 0.09 0.02 -0.28 -0.04 1.46 1.25 2d0sA1 LYS 43 HD2 0.07 0.14 -0.17 -0.04 1.69 1.68 2d0sA1 LYS 43 HD3 0.07 -0.04 -0.09 -0.04 1.68 1.58 2d0sA1 LYS 43 HE2 0.13 0.03 -0.20 -0.04 2.99 2.92 2d0sA1 LYS 43 HE3 0.10 -0.11 -0.42 -0.04 2.99 2.53 2d0sA1 VAL 44 H 0.02 0.43 -0.20 -0.55 8.24 7.95 2d0sA1 VAL 44 HA 0.11 0.08 0.41 -0.75 4.13 3.98 2d0sA1 VAL 44 HB -0.01 0.03 0.15 -0.04 2.12 2.24 2d0sA1 VAL 44 HG13 -0.16 -0.02 -0.08 -0.04 0.97 0.67 2d0sA1 VAL 44 HG23 -0.02 0.07 0.00 -0.04 0.95 0.96 2d0sA1 LYS 45 H 0.04 0.44 -0.09 -0.55 8.42 8.26 2d0sA1 LYS 45 HA 0.11 0.02 0.40 -0.75 4.32 4.09 2d0sA1 LYS 45 HB2 0.03 0.00 0.15 -0.04 1.87 2.01 2d0sA1 LYS 45 HB3 0.03 0.05 0.22 -0.04 1.79 2.05 2d0sA1 LYS 45 HG2 0.04 -0.01 -0.18 -0.04 1.46 1.28 2d0sA1 LYS 45 HG3 0.04 0.00 0.02 -0.04 1.46 1.48 2d0sA1 LYS 45 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 2d0sA1 LYS 45 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 2d0sA1 LYS 45 HE2 0.02 -0.06 0.02 -0.04 2.99 2.93 2d0sA1 LYS 45 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 2d0sA1 LYS 46 H 0.05 0.77 0.08 -0.55 8.42 8.76 2d0sA1 LYS 46 HA 0.03 -0.01 0.61 -0.75 4.32 4.20 2d0sA1 LYS 46 HB2 0.03 0.16 0.14 -0.04 1.87 2.16 2d0sA1 LYS 46 HB3 0.03 0.04 0.02 -0.04 1.79 1.84 2d0sA1 LYS 46 HG2 0.02 -0.04 0.06 -0.04 1.46 1.46 2d0sA1 LYS 46 HG3 0.02 -0.06 0.00 -0.04 1.46 1.39 2d0sA1 LYS 46 HD2 0.02 0.04 0.02 -0.04 1.69 1.73 2d0sA1 LYS 46 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 2d0sA1 LYS 46 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2d0sA1 LYS 46 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2d0sA1 GLY 47 H 0.08 0.26 -0.44 -0.55 8.43 7.79 2d0sA1 GLY 47 HA2 0.09 0.14 0.16 -0.51 4.01 3.89 2d0sA1 GLY 47 HA3 0.04 -0.01 0.27 -0.51 4.01 3.81 2d0sA1 GLY 48 H 0.05 0.56 0.32 -0.55 8.43 8.82 2d0sA1 GLY 48 HA2 0.04 -0.02 0.33 -0.51 4.01 3.85 2d0sA1 GLY 48 HA3 0.06 0.18 0.85 -0.51 4.01 4.59 2d0sA1 ALA 49 H 0.05 0.19 0.16 -0.55 8.40 8.26 2d0sA1 ALA 49 HA 0.10 0.21 0.85 -0.75 4.34 4.75 2d0sA1 ALA 49 HB3 0.05 -0.00 -0.17 -0.04 1.41 1.25 2d0sA1 GLY 50 H 0.09 0.58 0.22 -0.55 8.43 8.76 2d0sA1 GLY 50 HA2 0.05 0.07 0.34 -0.51 4.01 3.96 2d0sA1 GLY 50 HA3 0.04 0.13 0.63 -0.51 4.01 4.31 2d0sA1 VAL 51 H 0.11 0.15 -0.29 -0.55 8.24 7.67 2d0sA1 VAL 51 HA -0.09 0.15 0.59 -0.75 4.13 4.02 2d0sA1 VAL 51 HB 0.20 -0.02 0.01 -0.04 2.12 2.27 2d0sA1 VAL 51 HG13 -0.40 0.01 -0.10 -0.04 0.97 0.44 2d0sA1 VAL 51 HG23 0.07 0.02 -0.06 -0.04 0.95 0.93 2d0sA1 TRP 52 H 0.33 0.03 -0.04 -0.55 7.97 7.74 2d0sA1 TRP 52 HA 0.02 0.22 0.84 -0.75 4.62 4.94 2d0sA1 TRP 52 HB2 0.04 0.03 -0.02 -0.04 3.23 3.24 2d0sA1 TRP 52 HB3 0.03 0.01 0.06 -0.04 3.23 3.29 2d0sA1 TRP 52 HD1 0.09 -0.03 -0.08 -0.04 7.22 7.16 2d0sA1 TRP 52 HE1 0.21 0.00 -0.10 -0.04 10.20 10.27 2d0sA1 TRP 52 HE3 0.02 0.00 0.01 -0.04 7.59 7.58 2d0sA1 TRP 52 HZ2 0.14 0.01 -0.12 -0.04 7.44 7.43 2d0sA1 TRP 52 HZ3 0.00 -0.03 -0.04 -0.04 7.13 7.02 2d0sA1 TRP 52 HH2 -0.00 0.16 -0.23 -0.04 7.19 7.07 2d0sA1 GLY 53 H 0.15 0.06 -0.09 -0.55 8.43 8.01 2d0sA1 GLY 53 HA2 0.08 0.09 0.26 -0.51 4.01 3.93 2d0sA1 GLY 53 HA3 0.11 0.16 0.53 -0.51 4.01 4.29 2d0sA1 PRO 54 HA 0.04 0.09 0.58 -0.51 4.44 4.65 2d0sA1 PRO 54 HB2 0.02 0.04 -0.00 -0.04 2.28 2.30 2d0sA1 PRO 54 HB3 0.02 0.01 0.06 -0.04 2.02 2.08 2d0sA1 PRO 54 HG2 0.02 0.06 -0.00 -0.04 2.03 2.07 2d0sA1 PRO 54 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 2d0sA1 PRO 54 HD2 0.05 0.16 0.22 -0.04 3.68 4.06 2d0sA1 PRO 54 HD3 0.04 0.13 0.18 -0.04 3.65 3.96 2d0sA1 VAL 55 H 0.04 0.08 -0.11 -0.55 8.24 7.71 2d0sA1 VAL 55 HA 0.02 0.18 0.83 -0.75 4.13 4.40 2d0sA1 VAL 55 HB 0.01 -0.03 0.09 -0.04 2.12 2.14 2d0sA1 VAL 55 HG13 0.02 -0.01 0.07 -0.04 0.97 1.01 2d0sA1 VAL 55 HG23 -0.00 0.01 -0.09 -0.04 0.95 0.83 2d0sA1 PRO 56 HA 0.05 0.19 0.41 -0.51 4.44 4.58 2d0sA1 PRO 56 HB2 0.02 0.09 -0.19 -0.04 2.28 2.16 2d0sA1 PRO 56 HB3 0.03 -0.05 -0.08 -0.04 2.02 1.88 2d0sA1 PRO 56 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 2d0sA1 PRO 56 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2d0sA1 PRO 56 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 2d0sA1 PRO 56 HD3 0.02 0.26 0.25 -0.04 3.65 4.15 2d0sA1 MET 57 H 0.06 0.56 0.32 -0.55 8.47 8.86 2d0sA1 MET 57 HA 0.04 0.09 0.60 -0.75 4.52 4.50 2d0sA1 MET 57 HB2 0.11 -0.06 0.07 -0.04 2.15 2.23 2d0sA1 MET 57 HB3 0.11 0.00 0.18 -0.04 2.03 2.27 2d0sA1 MET 57 HG2 0.16 0.24 -0.18 -0.04 2.63 2.81 2d0sA1 MET 57 HG3 0.18 0.00 0.03 -0.04 2.56 2.73 2d0sA1 MET 57 HE3 0.13 0.02 -0.17 -0.04 2.10 2.04 2d0sA1 PRO 58 HA -0.03 0.06 0.47 -0.51 4.44 4.43 2d0sA1 PRO 58 HB2 -0.16 0.16 0.06 -0.04 2.28 2.31 2d0sA1 PRO 58 HB3 -0.06 -0.06 0.11 -0.04 2.02 1.97 2d0sA1 PRO 58 HG2 -0.12 0.05 0.07 -0.04 2.03 1.99 2d0sA1 PRO 58 HG3 -0.04 -0.02 0.08 -0.04 2.03 2.00 2d0sA1 PRO 58 HD2 0.04 0.04 0.22 -0.04 3.68 3.94 2d0sA1 PRO 58 HD3 -0.00 0.20 0.21 -0.04 3.65 4.02 2d0sA1 PRO 59 HA 0.03 0.20 0.20 -0.51 4.44 4.36 2d0sA1 PRO 59 HB2 -0.02 -0.10 0.01 -0.04 2.28 2.13 2d0sA1 PRO 59 HB3 0.01 0.11 0.04 -0.04 2.02 2.14 2d0sA1 PRO 59 HG2 -0.03 -0.07 0.07 -0.04 2.03 1.96 2d0sA1 PRO 59 HG3 -0.01 0.09 0.08 -0.04 2.03 2.15 2d0sA1 PRO 59 HD2 -0.07 0.02 0.19 -0.04 3.68 3.78 2d0sA1 PRO 59 HD3 -0.03 0.09 0.21 -0.04 3.65 3.88 2d0sA1 HIS 60 H 0.12 0.63 0.24 -0.55 8.41 8.86 2d0sA1 HIS 60 HA 0.02 0.14 0.80 -0.75 4.63 4.83 2d0sA1 HIS 60 HB2 0.02 -0.01 0.11 -0.04 3.26 3.34 2d0sA1 HIS 60 HB3 0.02 -0.19 0.14 -0.04 3.20 3.13 2d0sA1 HIS 60 HD2 0.03 -0.08 0.02 -0.04 6.97 6.89 2d0sA1 HIS 60 HE1 0.07 -0.05 -0.04 -0.04 7.75 7.68 2d0sA1 PRO 61 HA 0.04 0.09 0.41 -0.51 4.44 4.47 2d0sA1 PRO 61 HB2 0.01 -0.01 0.04 -0.04 2.28 2.29 2d0sA1 PRO 61 HB3 0.01 0.04 0.09 -0.04 2.02 2.13 2d0sA1 PRO 61 HG2 0.01 -0.01 0.01 -0.04 2.03 2.00 2d0sA1 PRO 61 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 2d0sA1 PRO 61 HD2 -0.03 0.18 -0.04 -0.04 3.68 3.75 2d0sA1 PRO 61 HD3 -0.02 0.14 -0.22 -0.04 3.65 3.52 2d0sA1 GLN 62 H 0.05 0.10 -0.37 -0.55 8.47 7.71 2d0sA1 GLN 62 HA 0.02 0.24 0.84 -0.75 4.36 4.72 2d0sA1 GLN 62 HB2 0.03 0.03 0.01 -0.04 2.15 2.17 2d0sA1 GLN 62 HB3 0.02 -0.03 0.12 -0.04 2.02 2.10 2d0sA1 GLN 62 HG2 0.01 0.04 -0.14 -0.04 2.40 2.27 2d0sA1 GLN 62 HG3 0.01 -0.07 -0.26 -0.04 2.39 2.03 2d0sA1 GLN 62 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 2d0sA1 GLN 62 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2d0sA1 VAL 63 H 0.07 0.39 -0.22 -0.55 8.24 7.93 2d0sA1 VAL 63 HA 0.02 0.10 0.78 -0.75 4.13 4.28 2d0sA1 VAL 63 HB 0.04 0.09 0.07 -0.04 2.12 2.28 2d0sA1 VAL 63 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.87 2d0sA1 VAL 63 HG23 0.09 0.01 -0.06 -0.04 0.95 0.94 2d0sA1 ALA 64 H 0.00 0.14 0.14 -0.55 8.40 8.14 2d0sA1 ALA 64 HA 0.01 0.12 0.46 -0.75 4.34 4.18 2d0sA1 ALA 64 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 2d0sA1 GLU 65 H 0.01 0.23 0.22 -0.55 8.60 8.50 2d0sA1 GLU 65 HA -0.00 0.14 0.50 -0.75 4.29 4.18 2d0sA1 GLU 65 HB2 0.01 0.13 0.16 -0.04 2.09 2.35 2d0sA1 GLU 65 HB3 0.00 -0.03 0.17 -0.04 1.99 2.09 2d0sA1 GLU 65 HG2 -0.00 -0.03 -0.14 -0.04 2.34 2.13 2d0sA1 GLU 65 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 2d0sA1 ALA 66 H -0.00 0.08 -0.22 -0.55 8.40 7.71 2d0sA1 ALA 66 HA -0.01 0.09 0.34 -0.75 4.34 4.01 2d0sA1 ALA 66 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 2d0sA1 ASP 67 H -0.01 0.17 -0.30 -0.55 8.40 7.71 2d0sA1 ASP 67 HA -0.02 0.07 0.53 -0.75 4.63 4.45 2d0sA1 ASP 67 HB2 -0.02 0.15 0.12 -0.04 2.71 2.92 2d0sA1 ASP 67 HB3 -0.03 0.03 -0.04 -0.04 2.70 2.62 2d0sA1 ILE 68 H -0.02 0.53 -0.08 -0.55 8.25 8.13 2d0sA1 ILE 68 HA -0.05 0.04 0.36 -0.75 4.18 3.77 2d0sA1 ILE 68 HB -0.02 0.05 0.14 -0.04 1.89 2.02 2d0sA1 ILE 68 HG12 -0.09 -0.00 -0.03 -0.04 1.49 1.32 2d0sA1 ILE 68 HG13 -0.03 0.04 -0.12 -0.04 1.21 1.06 2d0sA1 ILE 68 HG23 -0.04 0.01 -0.06 -0.04 0.93 0.79 2d0sA1 ILE 68 HD13 0.00 0.01 -0.07 -0.04 0.88 0.79 2d0sA1 GLU 69 H -0.01 0.60 -0.18 -0.55 8.60 8.45 2d0sA1 GLU 69 HA -0.02 0.00 0.34 -0.75 4.29 3.86 2d0sA1 GLU 69 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 2d0sA1 GLU 69 HB3 -0.01 0.06 0.09 -0.04 1.99 2.09 2d0sA1 GLU 69 HG2 -0.00 -0.02 -0.18 -0.04 2.34 2.10 2d0sA1 GLU 69 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.24 2d0sA1 LYS 70 H -0.01 0.45 -0.15 -0.55 8.42 8.16 2d0sA1 LYS 70 HA 0.02 -0.03 0.50 -0.75 4.32 4.05 2d0sA1 LYS 70 HB2 -0.01 0.12 0.20 -0.04 1.87 2.14 2d0sA1 LYS 70 HB3 -0.02 0.12 0.07 -0.04 1.79 1.92 2d0sA1 LYS 70 HG2 -0.04 0.09 -0.05 -0.04 1.46 1.42 2d0sA1 LYS 70 HG3 -0.00 -0.06 0.06 -0.04 1.46 1.42 2d0sA1 LYS 70 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2d0sA1 LYS 70 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.59 2d0sA1 LYS 70 HE2 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2d0sA1 LYS 70 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.86 2d0sA1 ILE 71 H -0.01 0.51 -0.20 -0.55 8.25 8.00 2d0sA1 ILE 71 HA 0.10 0.08 0.39 -0.75 4.18 4.00 2d0sA1 ILE 71 HB -0.02 0.12 0.17 -0.04 1.89 2.12 2d0sA1 ILE 71 HG12 -0.07 -0.07 -0.08 -0.04 1.49 1.23 2d0sA1 ILE 71 HG13 -0.04 0.09 -0.02 -0.04 1.21 1.20 2d0sA1 ILE 71 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.81 2d0sA1 ILE 71 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 2d0sA1 VAL 72 H -0.01 0.59 -0.10 -0.55 8.24 8.17 2d0sA1 VAL 72 HA -0.08 -0.01 0.05 -0.75 4.13 3.33 2d0sA1 VAL 72 HB -0.03 0.07 0.13 -0.04 2.12 2.24 2d0sA1 VAL 72 HG13 -0.06 -0.01 -0.16 -0.04 0.97 0.69 2d0sA1 VAL 72 HG23 -0.06 0.00 -0.11 -0.04 0.95 0.74 2d0sA1 ARG 73 H 0.02 0.63 -0.11 -0.55 8.46 8.44 2d0sA1 ARG 73 HA -0.01 -0.02 0.31 -0.75 4.34 3.87 2d0sA1 ARG 73 HB2 0.04 0.09 0.12 -0.04 1.90 2.11 2d0sA1 ARG 73 HB3 0.02 -0.06 0.05 -0.04 1.80 1.78 2d0sA1 ARG 73 HG2 -0.00 -0.06 0.01 -0.04 1.67 1.58 2d0sA1 ARG 73 HG3 0.00 0.16 0.05 -0.04 1.67 1.84 2d0sA1 ARG 73 HD2 0.01 0.00 -0.04 -0.04 3.22 3.16 2d0sA1 ARG 73 HD3 0.01 -0.03 -0.00 -0.04 3.22 3.16 2d0sA1 TRP 74 H 0.19 0.47 -0.32 -0.55 7.97 7.76 2d0sA1 TRP 74 HA -0.06 0.00 0.46 -0.75 4.62 4.27 2d0sA1 TRP 74 HB2 -0.07 -0.02 0.10 -0.04 3.23 3.21 2d0sA1 TRP 74 HB3 -0.11 0.23 0.20 -0.04 3.23 3.50 2d0sA1 TRP 74 HD1 -0.04 0.02 0.01 -0.04 7.22 7.17 2d0sA1 TRP 74 HE1 -0.03 -0.00 -0.04 -0.04 10.20 10.08 2d0sA1 TRP 74 HE3 -0.26 0.18 -0.04 -0.04 7.59 7.43 2d0sA1 TRP 74 HZ2 -0.01 -0.01 -0.05 -0.04 7.44 7.33 2d0sA1 TRP 74 HZ3 -0.44 0.01 -0.10 -0.04 7.13 6.55 2d0sA1 TRP 74 HH2 0.02 -0.03 -0.06 -0.04 7.19 7.08 2d0sA1 VAL 75 H -0.14 0.67 0.03 -0.55 8.24 8.25 2d0sA1 VAL 75 HA -1.12 -0.07 0.43 -0.75 4.13 2.61 2d0sA1 VAL 75 HB -0.26 0.17 0.06 -0.04 2.12 2.04 2d0sA1 VAL 75 HG13 -0.18 -0.02 -0.14 -0.04 0.97 0.59 2d0sA1 VAL 75 HG23 -0.81 0.00 -0.04 -0.04 0.95 0.06 2d0sA1 LEU 76 H -0.18 0.39 -0.55 -0.55 8.37 7.49 2d0sA1 LEU 76 HA -0.09 0.06 0.09 -0.75 4.35 3.66 2d0sA1 LEU 76 HB2 -0.05 0.09 -0.01 -0.04 1.64 1.63 2d0sA1 LEU 76 HB3 -0.02 -0.07 -0.03 -0.04 1.64 1.48 2d0sA1 LEU 76 HG -0.06 0.19 -0.12 -0.04 1.64 1.61 2d0sA1 LEU 76 HD13 -0.01 -0.07 -0.37 -0.04 0.93 0.44 2d0sA1 LEU 76 HD23 0.06 -0.00 -0.32 -0.04 0.89 0.59 2d0sA1 THR 77 H -0.25 0.45 -0.37 -0.55 8.28 7.57 2d0sA1 THR 77 HA -0.07 0.10 0.76 -0.75 4.39 4.42 2d0sA1 THR 77 HB -0.03 -0.10 0.15 -0.04 4.32 4.29 2d0sA1 THR 77 HG23 -0.02 0.05 0.06 -0.04 1.22 1.27 2d0sA1 LEU 78 H -0.31 0.48 -0.26 -0.55 8.37 7.73 2d0sA1 LEU 78 HA -0.14 0.02 0.53 -0.75 4.35 4.01 2d0sA1 LEU 78 HB2 -0.21 0.07 0.15 -0.04 1.64 1.61 2d0sA1 LEU 78 HB3 -0.15 -0.09 0.03 -0.04 1.64 1.40 2d0sA1 LEU 78 HG -0.78 0.22 0.09 -0.04 1.64 1.14 2d0sA1 LEU 78 HD13 -0.75 -0.05 -0.02 -0.04 0.93 0.07 2d0sA1 LEU 78 HD23 -0.34 -0.03 -0.09 -0.04 0.89 0.39 2d0sA1 LYS 79 H -0.05 0.36 0.06 -0.55 8.42 8.23 2d0sA1 LYS 79 HA -0.03 0.26 0.65 -0.75 4.32 4.44 2d0sA1 LYS 79 HB2 -0.02 0.03 0.02 -0.04 1.87 1.86 2d0sA1 LYS 79 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.73 2d0sA1 LYS 79 HG2 -0.01 -0.03 -0.04 -0.04 1.46 1.33 2d0sA1 LYS 79 HG3 -0.02 0.13 -0.21 -0.04 1.46 1.31 2d0sA1 LYS 79 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 2d0sA1 LYS 79 HD3 -0.03 0.15 -0.20 -0.04 1.68 1.55 2d0sA1 LYS 79 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.96 2d0sA1 LYS 79 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.87