============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 9 1.000 117.563 124.744 -84.780 -99.200 -91.000 HIS 13 0.900 115.425 122.378 -94.421 -99.200 -91.000 TRP 33 1.040 107.901 123.761 -96.808 -99.200 -91.000 TRP6 33 1.020 109.225 123.101 -98.653 -99.200 -91.000 PHE 40 1.000 122.471 131.952 -88.926 -99.200 -91.000 HIS 51 0.900 104.582 126.445 -96.723 -99.200 -91.000 HIS 56 0.900 108.035 127.610 -99.965 -99.200 -91.000 PHE 60 1.000 116.465 142.326-101.913 -99.200 -91.000 HIS 68 0.900 114.816 141.509 -86.155 -99.200 -91.000 PHE 73 1.000 111.266 139.765 -91.230 -99.200 -91.000 TYR 79 0.840 91.499 141.580 -89.570 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df3S1 PRO 1 HA -0.01 -0.02 0.12 -0.51 4.44 4.01 3df3S1 PRO 1 HB2 0.01 0.04 0.09 -0.04 2.28 2.38 3df3S1 PRO 1 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 3df3S1 PRO 1 HG2 0.00 0.00 -0.20 -0.04 2.03 1.80 3df3S1 PRO 1 HG3 -0.00 -0.01 -0.03 -0.04 2.03 1.95 3df3S1 PRO 1 HD2 -0.00 -0.03 -0.02 -0.04 3.68 3.58 3df3S1 PRO 1 HD3 -0.01 0.01 0.01 -0.04 3.65 3.62 3df3S1 ARG 2 H 0.00 0.10 0.06 -0.55 8.46 8.07 3df3S1 ARG 2 HA 0.03 -0.04 0.36 -0.75 4.34 3.94 3df3S1 ARG 2 HB2 0.04 0.31 -0.09 -0.04 1.90 2.12 3df3S1 ARG 2 HB3 0.05 -0.00 0.19 -0.04 1.80 2.00 3df3S1 ARG 2 HG2 0.09 0.16 0.04 -0.04 1.67 1.91 3df3S1 ARG 2 HG3 0.07 -0.03 0.01 -0.04 1.67 1.68 3df3S1 ARG 2 HD2 -0.01 0.00 -0.17 -0.04 3.22 3.00 3df3S1 ARG 2 HD3 0.02 -0.10 0.03 -0.04 3.22 3.13 3df3S1 SER 3 H 0.02 0.10 0.08 -0.55 8.46 8.11 3df3S1 SER 3 HA 0.02 0.20 0.82 -0.75 4.49 4.77 3df3S1 SER 3 HB2 0.01 -0.01 0.17 -0.04 3.95 4.08 3df3S1 SER 3 HB3 0.01 -0.03 0.02 -0.04 3.93 3.89 3df3S1 LEU 4 H 0.02 0.28 0.04 -0.55 8.37 8.17 3df3S1 LEU 4 HA 0.02 0.14 0.60 -0.75 4.35 4.36 3df3S1 LEU 4 HB2 0.06 0.01 -0.36 -0.04 1.64 1.30 3df3S1 LEU 4 HB3 0.06 0.00 -0.12 -0.04 1.64 1.54 3df3S1 LEU 4 HG 0.06 0.03 0.04 -0.04 1.64 1.74 3df3S1 LEU 4 HD13 0.18 0.03 0.06 -0.04 0.93 1.16 3df3S1 LEU 4 HD23 0.04 0.02 0.10 -0.04 0.89 1.01 3df3S1 LYS 5 H 0.01 0.09 0.02 -0.55 8.42 7.99 3df3S1 LYS 5 HA 0.01 0.04 0.36 -0.75 4.32 3.98 3df3S1 LYS 5 HB2 0.02 0.03 0.11 -0.04 1.87 1.98 3df3S1 LYS 5 HB3 0.01 0.04 0.14 -0.04 1.79 1.94 3df3S1 LYS 5 HG2 0.00 0.03 0.00 -0.04 1.46 1.45 3df3S1 LYS 5 HG3 0.01 -0.06 -0.17 -0.04 1.46 1.19 3df3S1 LYS 5 HD2 0.00 0.03 -0.07 -0.04 1.69 1.61 3df3S1 LYS 5 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 3df3S1 LYS 5 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 3df3S1 LYS 5 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3df3S1 LYS 6 H 0.02 0.03 0.34 -0.55 8.42 8.26 3df3S1 LYS 6 HA 0.02 0.20 0.80 -0.75 4.32 4.59 3df3S1 LYS 6 HB2 0.02 -0.01 0.01 -0.04 1.87 1.85 3df3S1 LYS 6 HB3 0.01 0.02 0.16 -0.04 1.79 1.93 3df3S1 LYS 6 HG2 0.01 -0.11 -0.20 -0.04 1.46 1.12 3df3S1 LYS 6 HG3 0.01 -0.00 -0.05 -0.04 1.46 1.38 3df3S1 LYS 6 HD2 0.01 0.41 -0.54 -0.04 1.69 1.52 3df3S1 LYS 6 HD3 0.01 -0.05 -0.11 -0.04 1.68 1.48 3df3S1 LYS 6 HE2 0.01 -0.03 0.01 -0.04 2.99 2.93 3df3S1 LYS 6 HE3 0.01 -0.04 0.02 -0.04 2.99 2.93 3df3S1 GLY 7 H 0.04 0.25 0.22 -0.55 8.43 8.40 3df3S1 GLY 7 HA2 0.06 0.22 0.89 -0.51 4.01 4.67 3df3S1 GLY 7 HA3 0.06 -0.06 0.35 -0.51 4.01 3.85 3df3S1 PRO 8 HA 0.11 0.00 0.39 -0.51 4.44 4.43 3df3S1 PRO 8 HB2 0.08 -0.03 0.10 -0.04 2.28 2.38 3df3S1 PRO 8 HB3 -0.02 0.08 0.03 -0.04 2.02 2.07 3df3S1 PRO 8 HG2 -0.03 0.01 0.06 -0.04 2.03 2.03 3df3S1 PRO 8 HG3 0.00 0.05 -0.03 -0.04 2.03 2.01 3df3S1 PRO 8 HD2 0.05 0.04 0.22 -0.04 3.68 3.95 3df3S1 PRO 8 HD3 0.03 0.50 -0.00 -0.04 3.65 4.14 3df3S1 PHE 9 H 0.26 0.12 0.23 -0.55 8.34 8.40 3df3S1 PHE 9 HA 0.09 0.19 0.98 -0.75 4.62 5.12 3df3S1 PHE 9 HB2 0.04 0.08 0.02 -0.04 3.15 3.26 3df3S1 PHE 9 HB3 0.05 -0.02 0.10 -0.04 3.06 3.16 3df3S1 PHE 9 HD2 0.03 0.01 -0.09 -0.04 7.28 7.18 3df3S1 PHE 9 HE2 -0.00 -0.07 -0.08 -0.04 7.38 7.19 3df3S1 PHE 9 HZ -0.02 -0.13 -0.02 -0.04 7.32 7.12 3df3S1 ILE 10 H -1.25 0.30 0.21 -0.55 8.25 6.96 3df3S1 ILE 10 HA -0.35 0.02 0.68 -0.75 4.18 3.77 3df3S1 ILE 10 HB -0.43 -0.02 0.04 -0.04 1.89 1.44 3df3S1 ILE 10 HG12 -0.11 0.09 -0.48 -0.04 1.49 0.96 3df3S1 ILE 10 HG13 -0.38 -0.03 -0.07 -0.04 1.21 0.69 3df3S1 ILE 10 HG23 -0.20 0.02 0.08 -0.04 0.93 0.78 3df3S1 ILE 10 HD13 -0.85 0.01 -0.12 -0.04 0.88 -0.12 3df3S1 ASP 11 H -0.31 0.12 0.16 -0.55 8.40 7.83 3df3S1 ASP 11 HA -0.34 0.22 0.75 -0.75 4.63 4.51 3df3S1 ASP 11 HB2 -0.20 -0.02 0.16 -0.04 2.71 2.60 3df3S1 ASP 11 HB3 -0.71 -0.09 0.03 -0.04 2.70 1.89 3df3S1 LEU 12 H -0.31 0.19 0.15 -0.55 8.37 7.85 3df3S1 LEU 12 HA -0.16 0.14 0.33 -0.75 4.35 3.91 3df3S1 LEU 12 HB2 -0.06 0.08 0.15 -0.04 1.64 1.76 3df3S1 LEU 12 HB3 -0.11 -0.13 0.18 -0.04 1.64 1.54 3df3S1 LEU 12 HG 0.01 0.02 -0.26 -0.04 1.64 1.36 3df3S1 LEU 12 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.91 3df3S1 LEU 12 HD23 0.12 -0.00 -0.02 -0.04 0.89 0.95 3df3S1 HIS 13 H -0.65 0.08 -0.06 -0.55 8.41 7.24 3df3S1 HIS 13 HA 0.00 0.12 0.32 -0.75 4.63 4.31 3df3S1 HIS 13 HB2 0.04 -0.03 0.05 -0.04 3.26 3.28 3df3S1 HIS 13 HB3 0.07 0.12 0.06 -0.04 3.20 3.41 3df3S1 HIS 13 HD2 0.14 -0.11 0.03 -0.04 6.97 6.98 3df3S1 HIS 13 HE1 0.02 0.09 0.04 -0.04 7.75 7.85 3df3S1 LEU 14 H -0.02 0.09 -0.12 -0.55 8.37 7.76 3df3S1 LEU 14 HA -0.02 -0.05 0.43 -0.75 4.35 3.96 3df3S1 LEU 14 HB2 -0.12 0.04 0.05 -0.04 1.64 1.57 3df3S1 LEU 14 HB3 -0.05 -0.02 0.11 -0.04 1.64 1.63 3df3S1 LEU 14 HG -0.24 0.34 0.10 -0.04 1.64 1.80 3df3S1 LEU 14 HD13 -0.43 0.02 -0.20 -0.04 0.93 0.29 3df3S1 LEU 14 HD23 -0.17 -0.08 0.12 -0.04 0.89 0.72 3df3S1 LEU 15 H -0.18 0.45 -0.22 -0.55 8.37 7.88 3df3S1 LEU 15 HA -0.20 -0.01 0.32 -0.75 4.35 3.71 3df3S1 LEU 15 HB2 -0.13 0.31 0.16 -0.04 1.64 1.94 3df3S1 LEU 15 HB3 -0.11 -0.03 0.02 -0.04 1.64 1.48 3df3S1 LEU 15 HG -0.31 -0.07 -0.06 -0.04 1.64 1.16 3df3S1 LEU 15 HD13 -0.22 0.00 -0.35 -0.04 0.93 0.32 3df3S1 LEU 15 HD23 -0.15 0.00 -0.03 -0.04 0.89 0.67 3df3S1 LYS 16 H -0.04 0.57 -0.40 -0.55 8.42 7.99 3df3S1 LYS 16 HA -0.02 0.17 0.88 -0.75 4.32 4.59 3df3S1 LYS 16 HB2 0.01 -0.01 -0.03 -0.04 1.87 1.80 3df3S1 LYS 16 HB3 -0.00 -0.02 0.07 -0.04 1.79 1.80 3df3S1 LYS 16 HG2 -0.01 0.25 -0.05 -0.04 1.46 1.61 3df3S1 LYS 16 HG3 0.01 -0.09 -0.10 -0.04 1.46 1.25 3df3S1 LYS 16 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.52 3df3S1 LYS 16 HD3 -0.04 0.03 -0.60 -0.04 1.68 1.04 3df3S1 LYS 16 HE2 -0.06 0.21 -0.01 -0.04 2.99 3.09 3df3S1 LYS 16 HE3 -0.01 -0.09 -0.10 -0.04 2.99 2.75 3df3S1 LYS 17 H -0.02 0.25 0.18 -0.55 8.42 8.28 3df3S1 LYS 17 HA -0.00 0.18 0.88 -0.75 4.32 4.62 3df3S1 LYS 17 HB2 0.02 -0.10 -0.02 -0.04 1.87 1.72 3df3S1 LYS 17 HB3 0.00 0.03 -0.07 -0.04 1.79 1.71 3df3S1 LYS 17 HG2 0.04 0.02 -0.12 -0.04 1.46 1.36 3df3S1 LYS 17 HG3 0.04 -0.04 -0.10 -0.04 1.46 1.33 3df3S1 LYS 17 HD2 0.01 0.02 -0.01 -0.04 1.69 1.67 3df3S1 LYS 17 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 3df3S1 LYS 17 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3df3S1 LYS 17 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 3df3S1 VAL 18 H -0.04 0.38 0.30 -0.55 8.24 8.33 3df3S1 VAL 18 HA -0.02 0.10 0.35 -0.75 4.13 3.81 3df3S1 VAL 18 HB -0.06 -0.10 0.07 -0.04 2.12 1.99 3df3S1 VAL 18 HG13 -0.12 0.10 -0.24 -0.04 0.97 0.66 3df3S1 VAL 18 HG23 -0.01 0.02 -0.19 -0.04 0.95 0.73 3df3S1 GLU 19 H -0.04 0.20 -0.47 -0.55 8.60 7.74 3df3S1 GLU 19 HA -0.01 0.13 0.54 -0.75 4.29 4.19 3df3S1 GLU 19 HB2 -0.03 0.14 -0.09 -0.04 2.09 2.07 3df3S1 GLU 19 HB3 -0.01 -0.00 -0.03 -0.04 1.99 1.90 3df3S1 GLU 19 HG2 -0.02 0.01 0.00 -0.04 2.34 2.30 3df3S1 GLU 19 HG3 -0.01 -0.04 -0.05 -0.04 2.34 2.21 3df3S1 LYS 20 H -0.01 0.12 -0.55 -0.55 8.42 7.42 3df3S1 LYS 20 HA -0.00 0.07 0.56 -0.75 4.32 4.18 3df3S1 LYS 20 HB2 -0.01 0.50 0.29 -0.04 1.87 2.61 3df3S1 LYS 20 HB3 -0.01 0.01 0.20 -0.04 1.79 1.95 3df3S1 LYS 20 HG2 -0.00 -0.04 0.09 -0.04 1.46 1.47 3df3S1 LYS 20 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.47 3df3S1 LYS 20 HD2 -0.00 -0.11 -0.12 -0.04 1.69 1.42 3df3S1 LYS 20 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 3df3S1 LYS 20 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.89 3df3S1 LYS 20 HE3 -0.00 0.07 -0.18 -0.04 2.99 2.84 3df3S1 ALA 21 H -0.01 0.69 0.02 -0.55 8.40 8.56 3df3S1 ALA 21 HA -0.01 0.01 0.30 -0.75 4.34 3.89 3df3S1 ALA 21 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.39 3df3S1 VAL 22 H -0.00 0.11 -0.99 -0.55 8.24 6.80 3df3S1 VAL 22 HA 0.01 0.04 0.26 -0.75 4.13 3.69 3df3S1 VAL 22 HB 0.00 0.15 0.05 -0.04 2.12 2.28 3df3S1 VAL 22 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 3df3S1 VAL 22 HG23 0.01 -0.02 0.06 -0.04 0.95 0.96 3df3S1 GLU 23 H 0.00 0.37 -0.12 -0.55 8.60 8.30 3df3S1 GLU 23 HA 0.00 0.08 0.59 -0.75 4.29 4.21 3df3S1 GLU 23 HB2 0.00 -0.04 0.04 -0.04 2.09 2.04 3df3S1 GLU 23 HB3 0.00 -0.04 0.09 -0.04 1.99 2.00 3df3S1 GLU 23 HG2 -0.00 -0.05 0.11 -0.04 2.34 2.35 3df3S1 GLU 23 HG3 -0.00 0.28 0.24 -0.04 2.34 2.82 3df3S1 SER 24 H -0.00 0.30 -0.04 -0.55 8.46 8.17 3df3S1 SER 24 HA -0.00 -0.03 0.38 -0.75 4.49 4.08 3df3S1 SER 24 HB2 -0.00 -0.06 0.06 -0.04 3.95 3.90 3df3S1 SER 24 HB3 -0.00 -0.09 0.05 -0.04 3.93 3.85 3df3S1 GLY 25 H 0.00 0.40 -0.54 -0.55 8.43 7.74 3df3S1 GLY 25 HA2 0.01 0.01 0.26 -0.51 4.01 3.77 3df3S1 GLY 25 HA3 0.00 0.08 0.57 -0.51 4.01 4.16 3df3S1 ASP 26 H 0.01 0.05 0.12 -0.55 8.40 8.03 3df3S1 ASP 26 HA 0.00 0.01 0.40 -0.75 4.63 4.28 3df3S1 ASP 26 HB2 0.02 -0.04 0.07 -0.04 2.71 2.72 3df3S1 ASP 26 HB3 0.03 0.04 0.11 -0.04 2.70 2.84 3df3S1 LYS 27 H -0.03 0.15 0.16 -0.55 8.42 8.15 3df3S1 LYS 27 HA -0.02 0.04 0.44 -0.75 4.32 4.02 3df3S1 LYS 27 HB2 -0.02 -0.32 0.23 -0.04 1.87 1.72 3df3S1 LYS 27 HB3 -0.01 0.20 -0.04 -0.04 1.79 1.90 3df3S1 LYS 27 HG2 -0.02 0.22 -0.16 -0.04 1.46 1.46 3df3S1 LYS 27 HG3 -0.02 0.06 -0.00 -0.04 1.46 1.45 3df3S1 LYS 27 HD2 -0.01 -0.08 -0.06 -0.04 1.69 1.50 3df3S1 LYS 27 HD3 -0.01 -0.13 -0.02 -0.04 1.68 1.48 3df3S1 LYS 27 HE2 -0.01 0.38 -0.49 -0.04 2.99 2.83 3df3S1 LYS 27 HE3 -0.01 -0.13 -0.08 -0.04 2.99 2.73 3df3S1 LYS 28 H -0.03 0.09 0.14 -0.55 8.42 8.06 3df3S1 LYS 28 HA -0.06 0.04 0.45 -0.75 4.32 4.00 3df3S1 LYS 28 HB2 -0.05 0.01 0.10 -0.04 1.87 1.89 3df3S1 LYS 28 HB3 -0.04 -0.04 0.13 -0.04 1.79 1.81 3df3S1 LYS 28 HG2 -0.03 -0.00 0.08 -0.04 1.46 1.46 3df3S1 LYS 28 HG3 -0.04 0.01 -0.00 -0.04 1.46 1.39 3df3S1 LYS 28 HD2 -0.02 -0.02 0.10 -0.04 1.69 1.70 3df3S1 LYS 28 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 3df3S1 LYS 28 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.93 3df3S1 LYS 28 HE3 -0.03 -0.01 0.04 -0.04 2.99 2.95 3df3S1 PRO 29 HA -0.09 0.43 0.20 -0.51 4.44 4.46 3df3S1 PRO 29 HB2 -0.09 -0.13 -0.26 -0.04 2.28 1.77 3df3S1 PRO 29 HB3 -0.10 0.01 -0.13 -0.04 2.02 1.75 3df3S1 PRO 29 HG2 -0.09 -0.01 -0.11 -0.04 2.03 1.78 3df3S1 PRO 29 HG3 -0.08 0.05 -0.05 -0.04 2.03 1.91 3df3S1 PRO 29 HD2 -0.06 0.06 0.18 -0.04 3.68 3.82 3df3S1 PRO 29 HD3 -0.08 0.16 0.15 -0.04 3.65 3.83 3df3S1 LEU 30 H -0.06 -0.09 0.17 -0.55 8.37 7.84 3df3S1 LEU 30 HA -0.05 0.26 0.90 -0.75 4.35 4.71 3df3S1 LEU 30 HB2 -0.02 -0.12 0.22 -0.04 1.64 1.68 3df3S1 LEU 30 HB3 -0.01 -0.03 -0.02 -0.04 1.64 1.54 3df3S1 LEU 30 HG -0.04 0.44 0.10 -0.04 1.64 2.10 3df3S1 LEU 30 HD13 -0.02 -0.03 -0.09 -0.04 0.93 0.75 3df3S1 LEU 30 HD23 -0.02 0.04 -0.16 -0.04 0.89 0.71 3df3S1 ARG 31 H -0.10 0.28 -0.00 -0.55 8.46 8.08 3df3S1 ARG 31 HA -0.31 0.10 0.51 -0.75 4.34 3.89 3df3S1 ARG 31 HB2 -0.26 0.01 0.06 -0.04 1.90 1.67 3df3S1 ARG 31 HB3 -0.15 0.01 0.18 -0.04 1.80 1.80 3df3S1 ARG 31 HG2 -0.24 0.01 -0.02 -0.04 1.67 1.38 3df3S1 ARG 31 HG3 -0.67 -0.00 -0.24 -0.04 1.67 0.71 3df3S1 ARG 31 HD2 -1.74 -0.00 -0.06 -0.04 3.22 1.37 3df3S1 ARG 31 HD3 -0.48 0.01 -0.04 -0.04 3.22 2.67 3df3S1 THR 32 H -0.00 0.79 0.49 -0.55 8.28 9.01 3df3S1 THR 32 HA 0.01 0.13 0.64 -0.75 4.39 4.42 3df3S1 THR 32 HB 0.25 -0.36 0.05 -0.04 4.32 4.21 3df3S1 THR 32 HG23 0.15 0.04 -0.09 -0.04 1.22 1.28 3df3S1 TRP 33 H 0.75 0.16 0.16 -0.55 7.97 8.49 3df3S1 TRP 33 HA -0.02 0.24 0.87 -0.75 4.62 4.97 3df3S1 TRP 33 HB2 -0.02 -0.02 0.09 -0.04 3.23 3.23 3df3S1 TRP 33 HB3 -0.09 0.07 0.20 -0.04 3.23 3.37 3df3S1 TRP 33 HD1 -0.76 0.08 -0.05 -0.04 7.22 6.45 3df3S1 TRP 33 HE1 -0.31 0.07 -0.11 -0.04 10.20 9.81 3df3S1 TRP 33 HE3 -0.06 -0.13 0.11 -0.04 7.59 7.47 3df3S1 TRP 33 HZ2 0.14 0.04 -0.08 -0.04 7.44 7.50 3df3S1 TRP 33 HZ3 -0.04 0.08 -0.01 -0.04 7.13 7.12 3df3S1 TRP 33 HH2 0.01 0.03 -0.07 -0.04 7.19 7.13 3df3S1 SER 34 H 0.29 0.09 -0.22 -0.55 8.46 8.08 3df3S1 SER 34 HA 0.19 0.10 0.45 -0.75 4.49 4.48 3df3S1 SER 34 HB2 0.02 -0.03 0.20 -0.04 3.95 4.10 3df3S1 SER 34 HB3 0.30 -0.09 0.10 -0.04 3.93 4.19 3df3S1 ARG 35 H 0.14 0.52 -0.92 -0.55 8.46 7.65 3df3S1 ARG 35 HA 0.08 0.09 0.25 -0.75 4.34 4.00 3df3S1 ARG 35 HB2 0.08 -0.00 -0.06 -0.04 1.90 1.88 3df3S1 ARG 35 HB3 0.06 0.05 -0.05 -0.04 1.80 1.81 3df3S1 ARG 35 HG2 0.11 0.11 0.13 -0.04 1.67 1.98 3df3S1 ARG 35 HG3 0.12 -0.27 0.17 -0.04 1.67 1.65 3df3S1 ARG 35 HD2 0.11 0.01 0.08 -0.04 3.22 3.37 3df3S1 ARG 35 HD3 0.09 -0.12 -0.06 -0.04 3.22 3.08 3df3S1 ARG 36 H 0.12 0.18 -0.01 -0.55 8.46 8.20 3df3S1 ARG 36 HA 0.10 0.06 0.40 -0.75 4.34 4.15 3df3S1 ARG 36 HB2 0.14 -0.05 -0.04 -0.04 1.90 1.91 3df3S1 ARG 36 HB3 0.11 0.03 0.10 -0.04 1.80 2.00 3df3S1 ARG 36 HG2 0.09 0.04 0.07 -0.04 1.67 1.83 3df3S1 ARG 36 HG3 0.12 0.02 0.14 -0.04 1.67 1.91 3df3S1 ARG 36 HD2 0.10 -0.04 0.02 -0.04 3.22 3.26 3df3S1 ARG 36 HD3 0.07 0.01 0.03 -0.04 3.22 3.30 3df3S1 SER 37 H 0.09 0.04 -0.95 -0.55 8.46 7.10 3df3S1 SER 37 HA 0.10 0.10 0.37 -0.75 4.49 4.31 3df3S1 SER 37 HB2 0.01 0.20 0.05 -0.04 3.95 4.16 3df3S1 SER 37 HB3 -0.10 -0.15 0.29 -0.04 3.93 3.94 3df3S1 THR 38 H 0.09 0.19 0.29 -0.55 8.28 8.29 3df3S1 THR 38 HA 0.16 -0.07 1.04 -0.75 4.39 4.76 3df3S1 THR 38 HB 0.26 0.09 -0.07 -0.04 4.32 4.56 3df3S1 THR 38 HG23 0.13 0.07 -0.24 -0.04 1.22 1.14 3df3S1 ILE 39 H 0.16 0.77 0.25 -0.55 8.25 8.88 3df3S1 ILE 39 HA 0.14 -0.07 0.42 -0.75 4.18 3.92 3df3S1 ILE 39 HB 0.04 0.35 -0.21 -0.04 1.89 2.03 3df3S1 ILE 39 HG12 0.03 -0.14 -0.23 -0.04 1.49 1.11 3df3S1 ILE 39 HG13 0.15 0.03 -0.63 -0.04 1.21 0.72 3df3S1 ILE 39 HG23 -0.01 -0.04 -0.17 -0.04 0.93 0.67 3df3S1 ILE 39 HD13 -0.09 0.00 -0.10 -0.04 0.88 0.65 3df3S1 PHE 40 H 0.21 0.05 0.12 -0.55 8.34 8.17 3df3S1 PHE 40 HA -0.01 0.41 0.91 -0.75 4.62 5.17 3df3S1 PHE 40 HB2 -0.02 -0.07 -0.04 -0.04 3.15 2.98 3df3S1 PHE 40 HB3 -0.02 -0.12 0.01 -0.04 3.06 2.90 3df3S1 PHE 40 HD2 -0.02 -0.03 -0.50 -0.04 7.28 6.69 3df3S1 PHE 40 HE2 -0.02 0.01 -0.16 -0.04 7.38 7.17 3df3S1 PHE 40 HZ -0.03 0.05 -0.21 -0.04 7.32 7.09 3df3S1 PRO 41 HA -0.00 0.09 0.52 -0.51 4.44 4.54 3df3S1 PRO 41 HB2 0.00 0.07 0.00 -0.04 2.28 2.31 3df3S1 PRO 41 HB3 -0.04 0.07 0.11 -0.04 2.02 2.12 3df3S1 PRO 41 HG2 0.07 -0.07 0.11 -0.04 2.03 2.11 3df3S1 PRO 41 HG3 -0.02 0.10 0.08 -0.04 2.03 2.15 3df3S1 PRO 41 HD2 0.04 0.11 0.21 -0.04 3.68 4.00 3df3S1 PRO 41 HD3 -0.20 0.25 0.17 -0.04 3.65 3.83 3df3S1 ASN 42 H 0.12 0.15 -0.11 -0.55 8.53 8.14 3df3S1 ASN 42 HA 0.04 0.13 0.33 -0.75 4.76 4.51 3df3S1 ASN 42 HB2 0.03 0.12 0.08 -0.04 2.88 3.07 3df3S1 ASN 42 HB3 0.05 -0.01 0.04 -0.04 2.79 2.83 3df3S1 ASN 42 HD21 -0.02 -0.08 -0.30 -0.04 7.03 6.59 3df3S1 ASN 42 HD22 0.01 0.05 -0.24 -0.04 7.74 7.52 3df3S1 MET 43 H 0.06 0.11 -1.19 -0.55 8.47 6.91 3df3S1 MET 43 HA 0.02 0.19 0.68 -0.75 4.52 4.66 3df3S1 MET 43 HB2 0.03 0.07 -0.04 -0.04 2.15 2.18 3df3S1 MET 43 HB3 0.02 -0.04 0.01 -0.04 2.03 1.97 3df3S1 MET 43 HG2 0.05 0.02 -0.29 -0.04 2.63 2.37 3df3S1 MET 43 HG3 0.15 0.02 -0.12 -0.04 2.56 2.56 3df3S1 MET 43 HE3 -0.11 0.03 -0.08 -0.04 2.10 1.90 3df3S1 ILE 44 H 0.02 0.32 -0.04 -0.55 8.25 8.01 3df3S1 ILE 44 HA 0.02 -0.19 -0.06 -0.75 4.18 3.20 3df3S1 ILE 44 HB -0.01 0.01 -0.01 -0.04 1.89 1.84 3df3S1 ILE 44 HG12 -0.01 0.08 -0.29 -0.04 1.49 1.23 3df3S1 ILE 44 HG13 -0.02 -0.15 -0.24 -0.04 1.21 0.76 3df3S1 ILE 44 HG23 0.01 0.11 0.05 -0.04 0.93 1.06 3df3S1 ILE 44 HD13 -0.03 -0.02 -0.17 -0.04 0.88 0.62 3df3S1 GLY 45 H 0.12 0.58 0.25 -0.55 8.43 8.84 3df3S1 GLY 45 HA2 0.28 -0.03 0.33 -0.51 4.01 4.08 3df3S1 GLY 45 HA3 0.12 0.06 0.57 -0.51 4.01 4.24 3df3S1 LEU 46 H 0.11 0.40 0.14 -0.55 8.37 8.47 3df3S1 LEU 46 HA 0.01 0.15 0.91 -0.75 4.35 4.67 3df3S1 LEU 46 HB2 0.01 0.16 0.14 -0.04 1.64 1.92 3df3S1 LEU 46 HB3 -0.02 -0.04 -0.08 -0.04 1.64 1.45 3df3S1 LEU 46 HG 0.01 0.03 -0.03 -0.04 1.64 1.61 3df3S1 LEU 46 HD13 0.01 0.01 -0.08 -0.04 0.93 0.83 3df3S1 LEU 46 HD23 0.04 -0.08 -0.61 -0.04 0.89 0.20 3df3S1 THR 47 H -0.12 0.21 0.13 -0.55 8.28 7.95 3df3S1 THR 47 HA -0.29 0.19 0.73 -0.75 4.39 4.27 3df3S1 THR 47 HB -0.15 -0.16 -0.04 -0.04 4.32 3.93 3df3S1 THR 47 HG23 -0.35 0.00 -0.02 -0.04 1.22 0.82 3df3S1 ILE 48 H -0.12 0.28 0.37 -0.55 8.25 8.23 3df3S1 ILE 48 HA -0.06 -0.20 1.08 -0.75 4.18 4.25 3df3S1 ILE 48 HB -0.04 0.04 0.08 -0.04 1.89 1.93 3df3S1 ILE 48 HG12 -0.04 0.06 -0.30 -0.04 1.49 1.17 3df3S1 ILE 48 HG13 -0.06 0.13 -0.51 -0.04 1.21 0.73 3df3S1 ILE 48 HG23 -0.01 0.00 -0.13 -0.04 0.93 0.75 3df3S1 ILE 48 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.71 3df3S1 ALA 49 H -0.05 0.13 -0.04 -0.55 8.40 7.88 3df3S1 ALA 49 HA -0.03 0.16 0.35 -0.75 4.34 4.06 3df3S1 ALA 49 HB3 -0.11 -0.02 -0.25 -0.04 1.41 0.99 3df3S1 VAL 50 H -0.01 0.95 0.22 -0.55 8.24 8.85 3df3S1 VAL 50 HA -0.03 0.10 0.72 -0.75 4.13 4.17 3df3S1 VAL 50 HB 0.01 0.17 0.16 -0.04 2.12 2.42 3df3S1 VAL 50 HG13 0.03 0.01 -0.28 -0.04 0.97 0.69 3df3S1 VAL 50 HG23 0.02 0.01 -0.14 -0.04 0.95 0.79 3df3S1 HIS 51 H -0.40 0.44 0.32 -0.55 8.41 8.23 3df3S1 HIS 51 HA -0.65 0.07 0.52 -0.75 4.63 3.82 3df3S1 HIS 51 HB2 -2.77 -0.04 -0.10 -0.04 3.26 0.31 3df3S1 HIS 51 HB3 -0.78 -0.10 0.12 -0.04 3.20 2.40 3df3S1 HIS 51 HD2 -0.15 -0.07 -0.27 -0.04 6.97 6.44 3df3S1 HIS 51 HE1 0.08 0.15 -0.33 -0.04 7.75 7.61 3df3S1 ASN 52 H -0.38 0.45 0.32 -0.55 8.53 8.37 3df3S1 ASN 52 HA 0.01 0.17 0.71 -0.75 4.76 4.90 3df3S1 ASN 52 HB2 -0.03 0.03 -0.13 -0.04 2.88 2.72 3df3S1 ASN 52 HB3 -0.05 0.08 -0.04 -0.04 2.79 2.73 3df3S1 ASN 52 HD21 -0.07 -0.08 0.11 -0.04 7.03 6.95 3df3S1 ASN 52 HD22 -0.04 0.15 0.03 -0.04 7.74 7.85 3df3S1 GLY 53 H -0.19 -0.11 0.18 -0.55 8.43 7.77 3df3S1 GLY 53 HA2 0.19 0.21 0.80 -0.51 4.01 4.70 3df3S1 GLY 53 HA3 0.04 0.03 0.30 -0.51 4.01 3.87 3df3S1 ARG 54 H -0.11 -0.02 0.22 -0.55 8.46 8.00 3df3S1 ARG 54 HA 0.04 0.21 0.82 -0.75 4.34 4.65 3df3S1 ARG 54 HB2 -0.01 0.03 0.04 -0.04 1.90 1.92 3df3S1 ARG 54 HB3 0.00 0.03 0.07 -0.04 1.80 1.86 3df3S1 ARG 54 HG2 -0.05 -0.05 0.16 -0.04 1.67 1.69 3df3S1 ARG 54 HG3 -0.07 -0.02 0.06 -0.04 1.67 1.61 3df3S1 ARG 54 HD2 -0.02 0.03 0.01 -0.04 3.22 3.19 3df3S1 ARG 54 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 3df3S1 GLN 55 H -0.25 -0.01 0.14 -0.55 8.47 7.80 3df3S1 GLN 55 HA -0.08 0.20 0.63 -0.75 4.36 4.35 3df3S1 GLN 55 HB2 -0.07 0.04 0.03 -0.04 2.15 2.12 3df3S1 GLN 55 HB3 -0.01 -0.13 0.20 -0.04 2.02 2.03 3df3S1 GLN 55 HG2 -0.01 -0.01 -0.54 -0.04 2.40 1.79 3df3S1 GLN 55 HG3 -0.01 0.01 -0.06 -0.04 2.39 2.29 3df3S1 GLN 55 HE21 0.09 -0.07 0.05 -0.04 6.97 7.01 3df3S1 GLN 55 HE22 0.07 0.30 0.11 -0.04 7.69 8.13 3df3S1 HIS 56 H 0.07 0.14 0.08 -0.55 8.41 8.15 3df3S1 HIS 56 HA -0.22 0.17 0.53 -0.75 4.63 4.36 3df3S1 HIS 56 HB2 -0.17 -0.01 -0.11 -0.04 3.26 2.93 3df3S1 HIS 56 HB3 -0.18 -0.10 -0.46 -0.04 3.20 2.41 3df3S1 HIS 56 HD2 -0.18 -0.11 -0.20 -0.04 6.97 6.43 3df3S1 HIS 56 HE1 -2.24 -0.14 -0.35 -0.04 7.75 4.97 3df3S1 VAL 57 H -0.02 0.25 -0.00 -0.55 8.24 7.92 3df3S1 VAL 57 HA -0.02 0.12 0.76 -0.75 4.13 4.24 3df3S1 VAL 57 HB -0.00 0.08 0.08 -0.04 2.12 2.23 3df3S1 VAL 57 HG13 -0.04 -0.04 -0.24 -0.04 0.97 0.61 3df3S1 VAL 57 HG23 -0.00 0.11 0.14 -0.04 0.95 1.16 3df3S1 PRO 58 HA -0.06 0.34 0.63 -0.51 4.44 4.84 3df3S1 PRO 58 HB2 -0.09 0.03 -0.00 -0.04 2.28 2.17 3df3S1 PRO 58 HB3 -0.07 -0.04 0.03 -0.04 2.02 1.89 3df3S1 PRO 58 HG2 -0.03 0.05 0.07 -0.04 2.03 2.08 3df3S1 PRO 58 HG3 -0.04 0.03 0.05 -0.04 2.03 2.02 3df3S1 PRO 58 HD2 -0.02 0.13 0.25 -0.04 3.68 4.00 3df3S1 PRO 58 HD3 -0.03 0.08 0.09 -0.04 3.65 3.75 3df3S1 VAL 59 H -0.10 0.08 0.39 -0.55 8.24 8.06 3df3S1 VAL 59 HA -0.01 0.11 0.67 -0.75 4.13 4.15 3df3S1 VAL 59 HB -0.12 -0.07 -0.04 -0.04 2.12 1.85 3df3S1 VAL 59 HG13 0.05 0.06 -0.07 -0.04 0.97 0.97 3df3S1 VAL 59 HG23 -0.05 0.04 0.05 -0.04 0.95 0.94 3df3S1 PHE 60 H 0.10 0.18 0.08 -0.55 8.34 8.14 3df3S1 PHE 60 HA -0.05 0.32 0.92 -0.75 4.62 5.06 3df3S1 PHE 60 HB2 -0.02 -0.04 0.09 -0.04 3.15 3.13 3df3S1 PHE 60 HB3 -0.03 -0.01 0.15 -0.04 3.06 3.12 3df3S1 PHE 60 HD2 -0.02 -0.03 -0.06 -0.04 7.28 7.12 3df3S1 PHE 60 HE2 -0.01 0.18 -0.05 -0.04 7.38 7.46 3df3S1 PHE 60 HZ -0.01 0.01 -0.03 -0.04 7.32 7.25 3df3S1 VAL 61 H 0.06 0.42 0.10 -0.55 8.24 8.27 3df3S1 VAL 61 HA -0.11 0.01 0.32 -0.75 4.13 3.59 3df3S1 VAL 61 HB 0.03 0.18 -0.35 -0.04 2.12 1.94 3df3S1 VAL 61 HG13 -0.03 0.02 -0.17 -0.04 0.97 0.75 3df3S1 VAL 61 HG23 -0.04 0.04 -0.03 -0.04 0.95 0.87 3df3S1 THR 62 H -0.08 0.04 0.20 -0.55 8.28 7.89 3df3S1 THR 62 HA -0.04 0.28 0.86 -0.75 4.39 4.73 3df3S1 THR 62 HB -0.04 -0.22 0.11 -0.04 4.32 4.13 3df3S1 THR 62 HG23 -0.05 -0.05 0.15 -0.04 1.22 1.23 3df3S1 ASP 63 H -0.04 0.21 0.17 -0.55 8.40 8.19 3df3S1 ASP 63 HA -0.04 0.15 0.45 -0.75 4.63 4.43 3df3S1 ASP 63 HB2 -0.04 0.07 0.06 -0.04 2.71 2.76 3df3S1 ASP 63 HB3 -0.03 0.05 0.14 -0.04 2.70 2.81 3df3S1 GLU 64 H -0.05 0.06 -0.05 -0.55 8.60 8.01 3df3S1 GLU 64 HA -0.14 0.19 0.49 -0.75 4.29 4.08 3df3S1 GLU 64 HB2 -0.06 0.06 -0.10 -0.04 2.09 1.94 3df3S1 GLU 64 HB3 -0.03 0.07 0.05 -0.04 1.99 2.04 3df3S1 GLU 64 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 3df3S1 GLU 64 HG3 -0.02 -0.05 0.07 -0.04 2.34 2.30 3df3S1 MET 65 H -0.10 -0.05 -0.32 -0.55 8.47 7.45 3df3S1 MET 65 HA -0.10 0.12 0.34 -0.75 4.52 4.12 3df3S1 MET 65 HB2 -0.12 -0.31 0.17 -0.04 2.15 1.85 3df3S1 MET 65 HB3 -0.19 0.11 -0.06 -0.04 2.03 1.84 3df3S1 MET 65 HG2 -0.15 0.08 -0.01 -0.04 2.63 2.51 3df3S1 MET 65 HG3 -0.10 -0.04 0.05 -0.04 2.56 2.42 3df3S1 MET 65 HE3 -0.10 -0.01 -0.06 -0.04 2.10 1.88 3df3S1 VAL 66 H -0.10 0.30 -0.37 -0.55 8.24 7.52 3df3S1 VAL 66 HA -0.02 -0.08 -0.22 -0.75 4.13 3.06 3df3S1 VAL 66 HB -0.07 -0.17 -0.45 -0.04 2.12 1.39 3df3S1 VAL 66 HG13 -0.03 0.10 -0.03 -0.04 0.97 0.96 3df3S1 VAL 66 HG23 -0.09 0.10 -0.19 -0.04 0.95 0.72 3df3S1 GLY 67 H -0.21 0.26 -0.77 -0.55 8.43 7.17 3df3S1 GLY 67 HA2 -0.06 0.12 0.66 -0.51 4.01 4.21 3df3S1 GLY 67 HA3 -0.07 -0.06 0.27 -0.51 4.01 3.64 3df3S1 HIS 68 H -0.01 0.69 -0.10 -0.55 8.41 8.44 3df3S1 HIS 68 HA 0.08 0.13 0.89 -0.75 4.63 4.98 3df3S1 HIS 68 HB2 0.29 0.06 0.08 -0.04 3.26 3.66 3df3S1 HIS 68 HB3 0.18 -0.13 0.14 -0.04 3.20 3.35 3df3S1 HIS 68 HD2 0.05 0.18 -0.46 -0.04 6.97 6.69 3df3S1 HIS 68 HE1 0.09 -0.08 -0.11 -0.04 7.75 7.61 3df3S1 LYS 69 H 0.20 0.05 0.16 -0.55 8.42 8.28 3df3S1 LYS 69 HA 0.17 0.07 0.72 -0.75 4.32 4.52 3df3S1 LYS 69 HB2 0.12 -0.10 0.13 -0.04 1.87 1.98 3df3S1 LYS 69 HB3 0.13 0.00 0.17 -0.04 1.79 2.06 3df3S1 LYS 69 HG2 0.12 -0.01 0.02 -0.04 1.46 1.54 3df3S1 LYS 69 HG3 0.08 -0.05 0.05 -0.04 1.46 1.50 3df3S1 LYS 69 HD2 0.12 0.12 -0.01 -0.04 1.69 1.87 3df3S1 LYS 69 HD3 0.14 0.01 -0.32 -0.04 1.68 1.47 3df3S1 LYS 69 HE2 0.13 -0.03 -0.06 -0.04 2.99 2.98 3df3S1 LYS 69 HE3 0.09 -0.09 -0.00 -0.04 2.99 2.95 3df3S1 LEU 70 H 0.15 0.75 0.25 -0.55 8.37 8.97 3df3S1 LEU 70 HA 0.20 0.13 0.61 -0.75 4.35 4.53 3df3S1 LEU 70 HB2 0.09 -0.04 -0.27 -0.04 1.64 1.38 3df3S1 LEU 70 HB3 0.10 0.14 -0.02 -0.04 1.64 1.81 3df3S1 LEU 70 HG 0.06 0.02 -0.10 -0.04 1.64 1.58 3df3S1 LEU 70 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 3df3S1 LEU 70 HD23 0.03 -0.02 -0.21 -0.04 0.89 0.65 3df3S1 GLY 71 H 0.14 0.31 0.12 -0.55 8.43 8.46 3df3S1 GLY 71 HA2 0.10 0.06 0.32 -0.51 4.01 3.98 3df3S1 GLY 71 HA3 0.09 0.04 0.17 -0.51 4.01 3.80 3df3S1 GLU 72 H 0.11 0.08 -0.36 -0.55 8.60 7.89 3df3S1 GLU 72 HA -0.06 0.04 0.27 -0.75 4.29 3.78 3df3S1 GLU 72 HB2 -0.35 0.02 0.02 -0.04 2.09 1.73 3df3S1 GLU 72 HB3 -0.09 -0.03 0.05 -0.04 1.99 1.88 3df3S1 GLU 72 HG2 0.12 -0.16 -0.17 -0.04 2.34 2.09 3df3S1 GLU 72 HG3 0.08 0.17 -0.21 -0.04 2.34 2.34 3df3S1 PHE 73 H 0.28 0.28 -1.09 -0.55 8.34 7.26 3df3S1 PHE 73 HA 0.03 0.13 0.81 -0.75 4.62 4.83 3df3S1 PHE 73 HB2 0.04 0.14 0.09 -0.04 3.15 3.38 3df3S1 PHE 73 HB3 0.03 -0.03 0.13 -0.04 3.06 3.15 3df3S1 PHE 73 HD2 0.06 0.04 -0.11 -0.04 7.28 7.23 3df3S1 PHE 73 HE2 0.11 0.06 -0.06 -0.04 7.38 7.45 3df3S1 PHE 73 HZ 0.22 -0.05 -0.07 -0.04 7.32 7.37 3df3S1 ALA 74 H 0.03 0.15 -0.45 -0.55 8.40 7.58 3df3S1 ALA 74 HA 0.04 0.08 0.37 -0.75 4.34 4.08 3df3S1 ALA 74 HB3 0.04 0.04 -0.04 -0.04 1.41 1.41 3df3S1 PRO 75 HA 0.00 -0.03 0.49 -0.51 4.44 4.39 3df3S1 PRO 75 HB2 0.01 0.08 0.06 -0.04 2.28 2.40 3df3S1 PRO 75 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 3df3S1 PRO 75 HG2 0.01 0.03 0.11 -0.04 2.03 2.15 3df3S1 PRO 75 HG3 0.02 0.04 0.07 -0.04 2.03 2.11 3df3S1 PRO 75 HD2 0.03 0.15 0.04 -0.04 3.68 3.85 3df3S1 PRO 75 HD3 0.01 0.12 0.06 -0.04 3.65 3.80 3df3S1 THR 76 H 0.01 0.14 0.25 -0.55 8.28 8.13 3df3S1 THR 76 HA 0.00 0.06 0.46 -0.75 4.39 4.16 3df3S1 THR 76 HB 0.02 -0.05 -0.03 -0.04 4.32 4.23 3df3S1 THR 76 HG23 0.03 0.02 -0.14 -0.04 1.22 1.09 3df3S1 ARG 77 H 0.01 0.02 -0.08 -0.55 8.46 7.85 3df3S1 ARG 77 HA 0.02 0.07 0.55 -0.75 4.34 4.23 3df3S1 ARG 77 HB2 0.02 0.03 -0.14 -0.04 1.90 1.77 3df3S1 ARG 77 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 3df3S1 ARG 77 HG2 0.00 -0.12 0.11 -0.04 1.67 1.62 3df3S1 ARG 77 HG3 0.00 0.03 0.03 -0.04 1.67 1.70 3df3S1 ARG 77 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 3df3S1 ARG 77 HD3 -0.03 0.02 -0.02 -0.04 3.22 3.15 3df3S1 THR 78 H 0.04 0.16 0.13 -0.55 8.28 8.06 3df3S1 THR 78 HA 0.05 0.17 0.68 -0.75 4.39 4.54 3df3S1 THR 78 HB 0.03 -0.03 0.21 -0.04 4.32 4.49 3df3S1 THR 78 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 3df3S1 TYR 79 H 0.14 0.31 0.01 -0.55 8.29 8.20 3df3S1 TYR 79 HA -0.00 0.13 0.88 -0.75 4.56 4.82 3df3S1 TYR 79 HB2 -0.00 -0.02 -0.09 -0.04 3.06 2.91 3df3S1 TYR 79 HB3 -0.00 0.05 0.15 -0.04 2.98 3.13 3df3S1 TYR 79 HD2 -0.00 0.00 0.01 -0.04 7.15 7.12 3df3S1 TYR 79 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.77 3df3S1 ARG 80 H -0.05 0.20 -0.07 -0.55 8.46 7.99 3df3S1 ARG 80 HA -0.11 0.05 0.15 -0.75 4.34 3.68 3df3S1 ARG 80 HB2 -0.48 0.17 -0.03 -0.04 1.90 1.51 3df3S1 ARG 80 HB3 -0.22 0.00 0.04 -0.04 1.80 1.59 3df3S1 ARG 80 HG2 -0.20 0.01 -0.02 -0.04 1.67 1.42 3df3S1 ARG 80 HG3 -0.83 -0.06 -0.31 -0.04 1.67 0.42 3df3S1 ARG 80 HD2 -0.24 -0.00 -0.05 -0.04 3.22 2.88 3df3S1 ARG 80 HD3 -0.42 0.03 -0.06 -0.04 3.22 2.73