============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 3 0.900 -21.184 29.589 31.520 -99.200 -91.000 PHE 21 1.000 -2.288 33.033 13.468 -99.200 -91.000 PHE 41 1.000 -22.604 27.806 15.611 -99.200 -91.000 PHE 56 1.000 -8.677 34.078 19.913 -99.200 -91.000 PHE 64 1.000 -6.451 29.408 12.518 -99.200 -91.000 TYR 71 0.840 -14.265 41.807 6.307 -99.200 -91.000 TRP 82 1.040 -0.786 38.477 9.043 -99.200 -91.000 TRP6 82 1.020 -2.376 38.280 10.784 -99.200 -91.000 HIS 95 0.900 -16.682 26.547 -7.390 -99.200 -91.000 PHE 119 1.000 -7.371 24.467 14.280 -99.200 -91.000 PHE 121 1.000 -4.753 33.570 7.211 -99.200 -91.000 TYR 127 0.840 -10.795 44.380 -2.947 -99.200 -91.000 HIS 156 0.900 -16.275 30.532 10.797 -99.200 -91.000 HIS 157 0.900 -18.862 28.664 4.426 -99.200 -91.000 TRP 163 1.040 -20.270 36.128 7.979 -99.200 -91.000 TRP6 163 1.020 -18.149 37.178 8.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d79A1 ILE 5 HA -0.08 -0.07 0.22 -0.75 4.18 3.50 3d79A1 ILE 5 HB -0.23 0.04 -0.07 -0.04 1.89 1.59 3d79A1 ILE 5 HG12 -0.07 -0.01 -0.04 -0.04 1.49 1.32 3d79A1 ILE 5 HG13 -0.05 -0.01 -0.05 -0.04 1.21 1.06 3d79A1 ILE 5 HG23 -0.05 -0.01 0.04 -0.04 0.93 0.87 3d79A1 ILE 5 HD13 0.04 -0.01 0.03 -0.04 0.88 0.91 3d79A1 LYS 6 H -0.13 0.08 0.09 -0.55 8.42 7.91 3d79A1 LYS 6 HA -0.05 0.35 0.79 -0.75 4.32 4.65 3d79A1 LYS 6 HB2 -0.06 -0.03 0.09 -0.04 1.87 1.82 3d79A1 LYS 6 HB3 -0.03 -0.05 -0.11 -0.04 1.79 1.55 3d79A1 LYS 6 HG2 -0.02 0.04 -0.21 -0.04 1.46 1.23 3d79A1 LYS 6 HG3 -0.04 -0.00 -0.07 -0.04 1.46 1.31 3d79A1 LYS 6 HD2 -0.02 -0.07 -0.15 -0.04 1.69 1.41 3d79A1 LYS 6 HD3 -0.02 0.04 -0.12 -0.04 1.68 1.54 3d79A1 LYS 6 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.84 3d79A1 LYS 6 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 3d79A1 HIS 7 H 0.07 0.66 0.40 -0.55 8.41 8.99 3d79A1 HIS 7 HA 0.01 0.18 0.89 -0.75 4.63 4.96 3d79A1 HIS 7 HB2 0.02 -0.02 0.12 -0.04 3.26 3.34 3d79A1 HIS 7 HB3 0.01 0.03 0.05 -0.04 3.20 3.25 3d79A1 HIS 7 HD2 0.01 0.09 0.00 -0.04 6.97 7.03 3d79A1 HIS 7 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.62 3d79A1 PRO 8 HA 0.04 0.14 0.60 -0.51 4.44 4.71 3d79A1 PRO 8 HB2 0.04 0.04 -0.04 -0.04 2.28 2.27 3d79A1 PRO 8 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 3d79A1 PRO 8 HG2 0.06 -0.02 0.09 -0.04 2.03 2.12 3d79A1 PRO 8 HG3 0.04 0.03 0.08 -0.04 2.03 2.15 3d79A1 PRO 8 HD2 0.14 0.08 0.25 -0.04 3.68 4.10 3d79A1 PRO 8 HD3 0.05 0.17 0.19 -0.04 3.65 4.02 3d79A1 LEU 9 H 0.04 0.70 0.33 -0.55 8.37 8.90 3d79A1 LEU 9 HA 0.04 0.07 0.75 -0.75 4.35 4.46 3d79A1 LEU 9 HB2 0.05 0.01 -0.21 -0.04 1.64 1.45 3d79A1 LEU 9 HB3 0.04 -0.01 -0.07 -0.04 1.64 1.57 3d79A1 LEU 9 HG 0.04 -0.11 -0.03 -0.04 1.64 1.49 3d79A1 LEU 9 HD13 0.05 0.02 -0.15 -0.04 0.93 0.82 3d79A1 LEU 9 HD23 0.05 0.00 -0.24 -0.04 0.89 0.66 3d79A1 SER 10 H 0.03 0.11 0.13 -0.55 8.46 8.19 3d79A1 SER 10 HA 0.02 0.16 0.46 -0.75 4.49 4.37 3d79A1 SER 10 HB2 0.01 -0.02 0.15 -0.04 3.95 4.05 3d79A1 SER 10 HB3 0.02 0.15 0.14 -0.04 3.93 4.19 3d79A1 LYS 11 H 0.01 0.20 0.19 -0.55 8.42 8.27 3d79A1 LYS 11 HA 0.02 0.17 0.50 -0.75 4.32 4.25 3d79A1 LYS 11 HB2 0.01 0.10 0.17 -0.04 1.87 2.11 3d79A1 LYS 11 HB3 0.01 -0.06 0.16 -0.04 1.79 1.86 3d79A1 LYS 11 HG2 0.01 -0.03 -0.19 -0.04 1.46 1.20 3d79A1 LYS 11 HG3 0.01 0.04 0.06 -0.04 1.46 1.53 3d79A1 LYS 11 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 3d79A1 LYS 11 HD3 0.01 0.07 0.04 -0.04 1.68 1.76 3d79A1 LYS 11 HE2 0.01 -0.03 0.05 -0.04 2.99 2.97 3d79A1 LYS 11 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 3d79A1 LYS 12 H 0.01 0.09 -0.11 -0.55 8.42 7.85 3d79A1 LYS 12 HA 0.01 0.10 0.44 -0.75 4.32 4.12 3d79A1 LYS 12 HB2 0.01 0.04 0.09 -0.04 1.87 1.96 3d79A1 LYS 12 HB3 0.01 -0.05 0.06 -0.04 1.79 1.77 3d79A1 LYS 12 HG2 0.01 0.02 -0.25 -0.04 1.46 1.20 3d79A1 LYS 12 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 3d79A1 LYS 12 HD2 0.01 0.01 -0.01 -0.04 1.69 1.66 3d79A1 LYS 12 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 3d79A1 LYS 12 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 3d79A1 LYS 12 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 3d79A1 ASP 13 H 0.01 0.05 -0.31 -0.55 8.40 7.60 3d79A1 ASP 13 HA 0.01 0.08 0.41 -0.75 4.63 4.37 3d79A1 ASP 13 HB2 0.02 0.05 0.07 -0.04 2.71 2.81 3d79A1 ASP 13 HB3 0.02 0.05 -0.05 -0.04 2.70 2.69 3d79A1 VAL 14 H 0.02 0.55 -0.17 -0.55 8.24 8.10 3d79A1 VAL 14 HA 0.02 0.02 0.35 -0.75 4.13 3.77 3d79A1 VAL 14 HB 0.02 0.07 0.14 -0.04 2.12 2.30 3d79A1 VAL 14 HG13 0.03 0.00 -0.19 -0.04 0.97 0.77 3d79A1 VAL 14 HG23 0.03 0.06 -0.09 -0.04 0.95 0.91 3d79A1 LYS 15 H 0.01 0.59 -0.16 -0.55 8.42 8.30 3d79A1 LYS 15 HA 0.00 -0.00 0.36 -0.75 4.32 3.93 3d79A1 LYS 15 HB2 0.01 0.11 0.15 -0.04 1.87 2.10 3d79A1 LYS 15 HB3 0.00 -0.05 0.02 -0.04 1.79 1.72 3d79A1 LYS 15 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 3d79A1 LYS 15 HG3 0.01 0.15 0.08 -0.04 1.46 1.66 3d79A1 LYS 15 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.58 3d79A1 LYS 15 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 3d79A1 LYS 15 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 3d79A1 LYS 15 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 3d79A1 GLU 16 H 0.00 0.43 -0.25 -0.55 8.60 8.24 3d79A1 GLU 16 HA -0.00 0.00 0.49 -0.75 4.29 4.03 3d79A1 GLU 16 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 3d79A1 GLU 16 HB3 0.00 0.10 0.12 -0.04 1.99 2.16 3d79A1 GLU 16 HG2 0.01 -0.02 0.01 -0.04 2.34 2.30 3d79A1 GLU 16 HG3 0.01 0.05 -0.07 -0.04 2.34 2.29 3d79A1 ILE 17 H -0.02 0.54 -0.18 -0.55 8.25 8.04 3d79A1 ILE 17 HA -0.09 0.01 0.47 -0.75 4.18 3.82 3d79A1 ILE 17 HB -0.07 0.13 0.10 -0.04 1.89 2.01 3d79A1 ILE 17 HG12 -0.10 -0.05 -0.06 -0.04 1.49 1.24 3d79A1 ILE 17 HG13 -0.03 0.15 0.00 -0.04 1.21 1.30 3d79A1 ILE 17 HG23 -0.45 -0.02 -0.20 -0.04 0.93 0.23 3d79A1 ILE 17 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 3d79A1 ILE 18 H -0.03 0.57 -0.15 -0.55 8.25 8.09 3d79A1 ILE 18 HA -0.03 0.04 0.31 -0.75 4.18 3.75 3d79A1 ILE 18 HB -0.00 0.11 0.11 -0.04 1.89 2.07 3d79A1 ILE 18 HG12 0.01 0.13 -0.18 -0.04 1.49 1.41 3d79A1 ILE 18 HG13 0.00 0.11 -0.09 -0.04 1.21 1.19 3d79A1 ILE 18 HG23 0.00 -0.02 -0.15 -0.04 0.93 0.72 3d79A1 ILE 18 HD13 0.01 -0.05 -0.31 -0.04 0.88 0.50 3d79A1 ALA 19 H -0.01 0.56 -0.21 -0.55 8.40 8.20 3d79A1 ALA 19 HA 0.00 -0.03 0.40 -0.75 4.34 3.95 3d79A1 ALA 19 HB3 -0.00 0.03 0.11 -0.04 1.41 1.52 3d79A1 GLN 20 H -0.01 0.58 -0.13 -0.55 8.47 8.36 3d79A1 GLN 20 HA 0.02 -0.01 0.43 -0.75 4.36 4.05 3d79A1 GLN 20 HB2 -0.02 0.12 0.23 -0.04 2.15 2.44 3d79A1 GLN 20 HB3 0.06 -0.02 0.07 -0.04 2.02 2.08 3d79A1 GLN 20 HG2 0.04 -0.06 0.08 -0.04 2.40 2.42 3d79A1 GLN 20 HG3 0.01 0.16 0.12 -0.04 2.39 2.64 3d79A1 GLN 20 HE21 0.04 0.45 0.19 -0.04 6.97 7.60 3d79A1 GLN 20 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 3d79A1 LEU 21 H -0.02 0.69 -0.06 -0.55 8.37 8.42 3d79A1 LEU 21 HA 0.16 0.01 0.39 -0.75 4.35 4.16 3d79A1 LEU 21 HB2 0.00 0.11 0.10 -0.04 1.64 1.81 3d79A1 LEU 21 HB3 0.11 -0.07 -0.02 -0.04 1.64 1.62 3d79A1 LEU 21 HG -0.21 0.09 -0.03 -0.04 1.64 1.46 3d79A1 LEU 21 HD13 -0.21 -0.01 -0.17 -0.04 0.93 0.50 3d79A1 LEU 21 HD23 -0.01 -0.02 -0.09 -0.04 0.89 0.73 3d79A1 SER 22 H 0.02 0.68 -0.21 -0.55 8.46 8.41 3d79A1 SER 22 HA 0.03 -0.00 0.11 -0.75 4.49 3.88 3d79A1 SER 22 HB2 0.01 0.15 0.11 -0.04 3.95 4.17 3d79A1 SER 22 HB3 0.00 -0.14 -0.04 -0.04 3.93 3.71 3d79A1 GLN 23 H 0.01 0.53 -0.18 -0.55 8.47 8.28 3d79A1 GLN 23 HA -0.01 -0.01 0.48 -0.75 4.36 4.07 3d79A1 GLN 23 HB2 -0.00 0.01 0.13 -0.04 2.15 2.25 3d79A1 GLN 23 HB3 -0.00 0.12 0.16 -0.04 2.02 2.26 3d79A1 GLN 23 HG2 -0.02 0.02 -0.11 -0.04 2.40 2.25 3d79A1 GLN 23 HG3 -0.01 -0.05 0.07 -0.04 2.39 2.35 3d79A1 GLN 23 HE21 -0.01 -0.03 0.00 -0.04 6.97 6.90 3d79A1 GLN 23 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 3d79A1 MET 24 H -0.03 0.45 -0.13 -0.55 8.47 8.20 3d79A1 MET 24 HA -0.14 0.02 0.43 -0.75 4.52 4.09 3d79A1 MET 24 HB2 -0.30 0.04 0.17 -0.04 2.15 2.02 3d79A1 MET 24 HB3 -0.60 -0.03 0.01 -0.04 2.03 1.37 3d79A1 MET 24 HG2 0.00 -0.07 0.06 -0.04 2.63 2.58 3d79A1 MET 24 HG3 0.02 0.22 0.12 -0.04 2.56 2.88 3d79A1 MET 24 HE3 0.22 0.01 -0.12 -0.04 2.10 2.17 3d79A1 PHE 25 H 0.02 0.66 0.03 -0.55 8.34 8.50 3d79A1 PHE 25 HA -0.07 0.15 0.78 -0.75 4.62 4.73 3d79A1 PHE 25 HB2 -0.14 0.09 0.02 -0.04 3.15 3.09 3d79A1 PHE 25 HB3 -0.34 -0.11 0.09 -0.04 3.06 2.65 3d79A1 PHE 25 HD2 -0.05 0.03 0.01 -0.04 7.28 7.22 3d79A1 PHE 25 HE2 0.16 0.03 -0.06 -0.04 7.38 7.48 3d79A1 PHE 25 HZ -0.39 -0.03 -0.07 -0.04 7.32 6.79 3d79A1 GLY 26 H 0.01 0.38 -0.15 -0.55 8.43 8.13 3d79A1 GLY 26 HA2 -0.01 0.12 0.46 -0.51 4.01 4.06 3d79A1 GLY 26 HA3 -0.03 0.08 0.79 -0.51 4.01 4.34 3d79A1 GLU 27 H -0.01 0.17 0.17 -0.55 8.60 8.39 3d79A1 GLU 27 HA -0.00 0.08 0.30 -0.75 4.29 3.91 3d79A1 GLU 27 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 3d79A1 GLU 27 HB3 -0.01 0.00 0.10 -0.04 1.99 2.04 3d79A1 GLU 27 HG2 -0.00 0.01 0.06 -0.04 2.34 2.37 3d79A1 GLU 27 HG3 -0.00 0.01 0.02 -0.04 2.34 2.33 3d79A1 GLU 28 H -0.04 0.08 -0.20 -0.55 8.60 7.89 3d79A1 GLU 28 HA -0.03 0.08 0.36 -0.75 4.29 3.95 3d79A1 GLU 28 HB2 -0.03 -0.02 0.08 -0.04 2.09 2.08 3d79A1 GLU 28 HB3 -0.06 0.01 0.08 -0.04 1.99 1.98 3d79A1 GLU 28 HG2 -0.04 0.05 -0.20 -0.04 2.34 2.10 3d79A1 GLU 28 HG3 -0.02 -0.00 -0.02 -0.04 2.34 2.26 3d79A1 ILE 29 H -0.14 0.19 -0.15 -0.55 8.25 7.61 3d79A1 ILE 29 HA -0.18 0.06 0.42 -0.75 4.18 3.73 3d79A1 ILE 29 HB -0.32 0.17 0.04 -0.04 1.89 1.74 3d79A1 ILE 29 HG12 -0.72 -0.01 0.01 -0.04 1.49 0.73 3d79A1 ILE 29 HG13 -0.37 -0.11 0.03 -0.04 1.21 0.72 3d79A1 ILE 29 HG23 -0.92 0.00 -0.16 -0.04 0.93 -0.18 3d79A1 ILE 29 HD13 -1.26 0.06 0.08 -0.04 0.88 -0.28 3d79A1 ALA 30 H -0.05 0.49 -0.27 -0.55 8.40 8.02 3d79A1 ALA 30 HA -0.01 0.00 0.28 -0.75 4.34 3.85 3d79A1 ALA 30 HB3 0.03 0.03 -0.20 -0.04 1.41 1.23 3d79A1 ARG 31 H -0.02 0.48 -0.31 -0.55 8.46 8.06 3d79A1 ARG 31 HA 0.01 0.09 0.33 -0.75 4.34 4.02 3d79A1 ARG 31 HB2 -0.00 0.09 0.14 -0.04 1.90 2.09 3d79A1 ARG 31 HB3 -0.01 0.10 0.10 -0.04 1.80 1.95 3d79A1 ARG 31 HG2 0.00 -0.00 -0.13 -0.04 1.67 1.50 3d79A1 ARG 31 HG3 0.01 -0.07 0.05 -0.04 1.67 1.61 3d79A1 ARG 31 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 3d79A1 ARG 31 HD3 -0.00 -0.04 -0.01 -0.04 3.22 3.13 3d79A1 LYS 32 H -0.01 0.35 -0.27 -0.55 8.42 7.93 3d79A1 LYS 32 HA 0.01 0.03 0.47 -0.75 4.32 4.08 3d79A1 LYS 32 HB2 0.01 0.12 0.10 -0.04 1.87 2.06 3d79A1 LYS 32 HB3 0.02 -0.02 0.01 -0.04 1.79 1.76 3d79A1 LYS 32 HG2 0.01 -0.04 -0.01 -0.04 1.46 1.38 3d79A1 LYS 32 HG3 0.01 0.04 0.01 -0.04 1.46 1.48 3d79A1 LYS 32 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.60 3d79A1 LYS 32 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 3d79A1 LYS 32 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3d79A1 LYS 32 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 3d79A1 MET 33 H 0.02 0.32 -0.33 -0.55 8.47 7.92 3d79A1 MET 33 HA 0.02 0.06 0.52 -0.75 4.52 4.37 3d79A1 MET 33 HB2 0.10 0.14 0.09 -0.04 2.15 2.44 3d79A1 MET 33 HB3 0.28 -0.10 -0.05 -0.04 2.03 2.12 3d79A1 MET 33 HG2 0.00 -0.04 -0.04 -0.04 2.63 2.52 3d79A1 MET 33 HG3 -0.02 0.12 -0.05 -0.04 2.56 2.57 3d79A1 MET 33 HE3 -0.49 -0.00 -0.09 -0.04 2.10 1.47 3d79A1 LEU 34 H 0.06 0.50 -0.14 -0.55 8.37 8.25 3d79A1 LEU 34 HA 0.08 0.01 0.53 -0.75 4.35 4.22 3d79A1 LEU 34 HB2 0.30 0.10 -0.26 -0.04 1.64 1.74 3d79A1 LEU 34 HB3 0.11 -0.03 -0.15 -0.04 1.64 1.53 3d79A1 LEU 34 HG 0.06 -0.04 -0.40 -0.04 1.64 1.22 3d79A1 LEU 34 HD13 0.11 -0.03 -0.03 -0.04 0.93 0.95 3d79A1 LEU 34 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.72 3d79A1 ASN 35 H 0.04 0.13 0.14 -0.55 8.53 8.29 3d79A1 ASN 35 HA 0.02 0.25 0.84 -0.75 4.76 5.12 3d79A1 ASN 35 HB2 0.01 -0.08 0.15 -0.04 2.88 2.92 3d79A1 ASN 35 HB3 0.02 0.24 -0.00 -0.04 2.79 3.00 3d79A1 ASN 35 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 3d79A1 ASN 35 HD22 0.01 0.17 -0.06 -0.04 7.74 7.83 3d79A1 LYS 36 H 0.01 0.19 0.11 -0.55 8.42 8.19 3d79A1 LYS 36 HA 0.02 0.11 0.15 -0.75 4.32 3.84 3d79A1 LYS 36 HB2 0.01 0.01 0.12 -0.04 1.87 1.97 3d79A1 LYS 36 HB3 0.01 0.02 0.08 -0.04 1.79 1.86 3d79A1 LYS 36 HG2 0.01 -0.04 0.03 -0.04 1.46 1.41 3d79A1 LYS 36 HG3 0.01 0.04 -0.22 -0.04 1.46 1.25 3d79A1 LYS 36 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 3d79A1 LYS 36 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 3d79A1 LYS 36 HE2 0.01 0.00 -0.02 -0.04 2.99 2.93 3d79A1 LYS 36 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 3d79A1 LYS 37 H 0.01 -0.01 -0.58 -0.55 8.42 7.29 3d79A1 LYS 37 HA 0.01 0.22 0.88 -0.75 4.32 4.68 3d79A1 LYS 37 HB2 0.01 0.00 -0.03 -0.04 1.87 1.81 3d79A1 LYS 37 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 3d79A1 LYS 37 HG2 0.01 0.06 -0.15 -0.04 1.46 1.34 3d79A1 LYS 37 HG3 0.01 -0.10 -0.11 -0.04 1.46 1.21 3d79A1 LYS 37 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 3d79A1 LYS 37 HD3 0.01 0.02 -0.02 -0.04 1.68 1.64 3d79A1 LYS 37 HE2 0.01 0.00 -0.04 -0.04 2.99 2.91 3d79A1 LYS 37 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 3d79A1 ASP 38 H 0.02 0.40 -0.05 -0.55 8.40 8.22 3d79A1 ASP 38 HA 0.01 0.04 0.38 -0.75 4.63 4.30 3d79A1 ASP 38 HB2 0.04 0.10 0.09 -0.04 2.71 2.90 3d79A1 ASP 38 HB3 0.03 -0.00 -0.04 -0.04 2.70 2.64 3d79A1 GLU 39 H 0.01 0.11 0.19 -0.55 8.60 8.36 3d79A1 GLU 39 HA 0.02 0.15 0.76 -0.75 4.29 4.46 3d79A1 GLU 39 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 3d79A1 GLU 39 HB3 0.00 -0.10 0.21 -0.04 1.99 2.06 3d79A1 GLU 39 HG2 0.01 -0.03 -0.22 -0.04 2.34 2.06 3d79A1 GLU 39 HG3 0.01 0.05 0.03 -0.04 2.34 2.38 3d79A1 VAL 40 H 0.03 0.26 0.22 -0.55 8.24 8.19 3d79A1 VAL 40 HA 0.04 0.35 1.08 -0.75 4.13 4.84 3d79A1 VAL 40 HB 0.05 -0.03 0.07 -0.04 2.12 2.17 3d79A1 VAL 40 HG13 0.09 0.02 -0.10 -0.04 0.97 0.94 3d79A1 VAL 40 HG23 0.06 0.05 -0.21 -0.04 0.95 0.81 3d79A1 LYS 41 H 0.03 0.64 0.38 -0.55 8.42 8.92 3d79A1 LYS 41 HA 0.04 0.18 0.93 -0.75 4.32 4.73 3d79A1 LYS 41 HB2 0.01 -0.06 -0.05 -0.04 1.87 1.73 3d79A1 LYS 41 HB3 0.01 0.03 -0.11 -0.04 1.79 1.68 3d79A1 LYS 41 HG2 0.01 0.04 -0.28 -0.04 1.46 1.19 3d79A1 LYS 41 HG3 0.01 -0.08 -0.55 -0.04 1.46 0.80 3d79A1 LYS 41 HD2 -0.01 -0.04 -0.15 -0.04 1.69 1.45 3d79A1 LYS 41 HD3 -0.02 0.05 -0.17 -0.04 1.68 1.51 3d79A1 LYS 41 HE2 -0.01 0.03 -0.12 -0.04 2.99 2.85 3d79A1 LYS 41 HE3 -0.00 -0.05 -0.17 -0.04 2.99 2.72 3d79A1 VAL 42 H 0.07 0.72 0.33 -0.55 8.24 8.81 3d79A1 VAL 42 HA 0.06 0.29 1.14 -0.75 4.13 4.87 3d79A1 VAL 42 HB 0.07 -0.05 -0.10 -0.04 2.12 2.00 3d79A1 VAL 42 HG13 0.10 0.03 -0.01 -0.04 0.97 1.05 3d79A1 VAL 42 HG23 0.07 0.00 -0.16 -0.04 0.95 0.83 3d79A1 ALA 43 H 0.05 0.69 0.36 -0.55 8.40 8.96 3d79A1 ALA 43 HA 0.06 0.36 0.90 -0.75 4.34 4.91 3d79A1 ALA 43 HB3 0.02 0.00 -0.03 -0.04 1.41 1.36 3d79A1 GLU 44 H 0.06 0.31 0.17 -0.55 8.60 8.59 3d79A1 GLU 44 HA 0.08 0.06 0.86 -0.75 4.29 4.54 3d79A1 GLU 44 HB2 0.06 -0.01 0.06 -0.04 2.09 2.16 3d79A1 GLU 44 HB3 0.04 0.04 0.11 -0.04 1.99 2.14 3d79A1 GLU 44 HG2 0.01 -0.04 -0.44 -0.04 2.34 1.83 3d79A1 GLU 44 HG3 0.05 0.15 0.02 -0.04 2.34 2.52 3d79A1 PHE 45 H 0.19 0.45 0.40 -0.55 8.34 8.82 3d79A1 PHE 45 HA -0.01 0.19 0.89 -0.75 4.62 4.94 3d79A1 PHE 45 HB2 -0.02 -0.00 -0.03 -0.04 3.15 3.06 3d79A1 PHE 45 HB3 -0.01 -0.01 0.04 -0.04 3.06 3.04 3d79A1 PHE 45 HD2 -0.01 0.01 -0.07 -0.04 7.28 7.17 3d79A1 PHE 45 HE2 -0.00 0.06 -0.16 -0.04 7.38 7.23 3d79A1 PHE 45 HZ 0.01 -0.09 -0.12 -0.04 7.32 7.07 3d79A1 ASP 46 H 0.19 0.36 0.33 -0.55 8.40 8.73 3d79A1 ASP 46 HA -0.10 0.22 0.37 -0.75 4.63 4.36 3d79A1 ASP 46 HB2 -0.05 -0.06 0.25 -0.04 2.71 2.80 3d79A1 ASP 46 HB3 -0.28 0.16 0.02 -0.04 2.70 2.55 3d79A1 LYS 47 H 0.01 0.17 0.17 -0.55 8.42 8.21 3d79A1 LYS 47 HA 0.02 0.17 0.31 -0.75 4.32 4.08 3d79A1 LYS 47 HB2 0.02 -0.01 0.09 -0.04 1.87 1.93 3d79A1 LYS 47 HB3 0.02 0.04 0.14 -0.04 1.79 1.95 3d79A1 LYS 47 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.46 3d79A1 LYS 47 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 3d79A1 LYS 47 HD2 0.00 0.02 -0.00 -0.04 1.69 1.68 3d79A1 LYS 47 HD3 0.00 0.00 -0.18 -0.04 1.68 1.46 3d79A1 LYS 47 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.89 3d79A1 LYS 47 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 3d79A1 THR 48 H 0.07 -0.02 -0.23 -0.55 8.28 7.56 3d79A1 THR 48 HA 0.05 0.26 0.97 -0.75 4.39 4.92 3d79A1 THR 48 HB 0.06 -0.00 0.17 -0.04 4.32 4.51 3d79A1 THR 48 HG23 0.04 -0.00 -0.10 -0.04 1.22 1.12 3d79A1 THR 49 H 0.11 0.25 -0.14 -0.55 8.28 7.95 3d79A1 THR 49 HA 0.09 0.41 1.12 -0.75 4.39 5.25 3d79A1 THR 49 HB 0.32 -0.19 0.10 -0.04 4.32 4.51 3d79A1 THR 49 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 3d79A1 GLU 50 H 0.08 0.66 0.41 -0.55 8.60 9.20 3d79A1 GLU 50 HA 0.10 0.12 1.16 -0.75 4.29 4.92 3d79A1 GLU 50 HB2 0.07 -0.03 0.04 -0.04 2.09 2.13 3d79A1 GLU 50 HB3 0.07 0.07 -0.00 -0.04 1.99 2.09 3d79A1 GLU 50 HG2 0.07 0.04 -0.11 -0.04 2.34 2.29 3d79A1 GLU 50 HG3 0.07 -0.06 -0.32 -0.04 2.34 1.99 3d79A1 ILE 51 H 0.07 0.86 0.36 -0.55 8.25 9.00 3d79A1 ILE 51 HA 0.02 0.25 1.00 -0.75 4.18 4.71 3d79A1 ILE 51 HB 0.03 -0.01 0.07 -0.04 1.89 1.95 3d79A1 ILE 51 HG12 0.08 -0.06 -0.22 -0.04 1.49 1.26 3d79A1 ILE 51 HG13 0.01 0.07 -0.12 -0.04 1.21 1.13 3d79A1 ILE 51 HG23 -0.03 0.00 -0.16 -0.04 0.93 0.69 3d79A1 ILE 51 HD13 -0.14 0.01 -0.13 -0.04 0.88 0.59 3d79A1 ILE 52 H 0.08 0.72 0.28 -0.55 8.25 8.78 3d79A1 ILE 52 HA 0.08 0.29 1.05 -0.75 4.18 4.85 3d79A1 ILE 52 HB 0.38 -0.13 0.10 -0.04 1.89 2.20 3d79A1 ILE 52 HG12 0.14 -0.01 -0.33 -0.04 1.49 1.25 3d79A1 ILE 52 HG13 0.16 0.00 -0.21 -0.04 1.21 1.12 3d79A1 ILE 52 HG23 0.22 0.02 -0.18 -0.04 0.93 0.95 3d79A1 ILE 52 HD13 0.09 0.02 -0.19 -0.04 0.88 0.75 3d79A1 LEU 53 H 0.03 0.72 0.31 -0.55 8.37 8.88 3d79A1 LEU 53 HA -0.08 0.25 0.81 -0.75 4.35 4.58 3d79A1 LEU 53 HB2 -0.01 -0.08 -0.02 -0.04 1.64 1.49 3d79A1 LEU 53 HB3 -0.03 -0.07 -0.34 -0.04 1.64 1.16 3d79A1 LEU 53 HG -0.04 -0.04 -0.40 -0.04 1.64 1.12 3d79A1 LEU 53 HD13 -0.00 0.01 -0.24 -0.04 0.93 0.66 3d79A1 LEU 53 HD23 -0.04 0.04 -0.29 -0.04 0.89 0.57 3d79A1 VAL 54 H -0.09 0.74 0.22 -0.55 8.24 8.56 3d79A1 VAL 54 HA 0.01 0.17 0.95 -0.75 4.13 4.50 3d79A1 VAL 54 HB -0.08 0.08 0.17 -0.04 2.12 2.25 3d79A1 VAL 54 HG13 0.03 0.02 -0.05 -0.04 0.97 0.92 3d79A1 VAL 54 HG23 0.05 0.02 -0.13 -0.04 0.95 0.85 3d79A1 ASN 55 H -0.00 0.80 0.27 -0.55 8.53 9.05 3d79A1 ASN 55 HA -0.01 0.01 0.37 -0.75 4.76 4.38 3d79A1 ASN 55 HB2 -0.02 0.15 0.11 -0.04 2.88 3.08 3d79A1 ASN 55 HB3 -0.01 0.00 0.21 -0.04 2.79 2.95 3d79A1 ASN 55 HD21 0.00 -0.06 0.00 -0.04 7.03 6.93 3d79A1 ASN 55 HD22 -0.01 0.10 -0.05 -0.04 7.74 7.74 3d79A1 ASP 56 H -0.02 0.08 -0.35 -0.55 8.40 7.56 3d79A1 ASP 56 HA -0.03 -0.04 0.12 -0.75 4.63 3.92 3d79A1 ASP 56 HB2 -0.03 0.20 -0.07 -0.04 2.71 2.77 3d79A1 ASP 56 HB3 -0.03 0.00 0.09 -0.04 2.70 2.72 3d79A1 LYS 57 H -0.06 0.44 -0.60 -0.55 8.42 7.65 3d79A1 LYS 57 HA -0.08 0.26 0.99 -0.75 4.32 4.74 3d79A1 LYS 57 HB2 -0.09 0.03 0.05 -0.04 1.87 1.82 3d79A1 LYS 57 HB3 -0.07 0.02 0.01 -0.04 1.79 1.72 3d79A1 LYS 57 HG2 -0.08 0.34 0.16 -0.04 1.46 1.84 3d79A1 LYS 57 HG3 -0.13 -0.06 -0.14 -0.04 1.46 1.09 3d79A1 LYS 57 HD2 -0.08 -0.03 -0.01 -0.04 1.69 1.54 3d79A1 LYS 57 HD3 -0.06 -0.01 0.02 -0.04 1.68 1.59 3d79A1 LYS 57 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.87 3d79A1 LYS 57 HE3 -0.05 -0.03 0.01 -0.04 2.99 2.88 3d79A1 PRO 58 HA -0.11 0.01 0.44 -0.51 4.44 4.27 3d79A1 PRO 58 HB2 -0.11 -0.09 -0.01 -0.04 2.28 2.02 3d79A1 PRO 58 HB3 -0.09 0.03 0.05 -0.04 2.02 1.96 3d79A1 PRO 58 HG2 -0.13 0.04 0.18 -0.04 2.03 2.08 3d79A1 PRO 58 HG3 -0.11 0.14 0.18 -0.04 2.03 2.19 3d79A1 PRO 58 HD2 -0.10 0.09 0.27 -0.04 3.68 3.90 3d79A1 PRO 58 HD3 -0.08 0.21 0.16 -0.04 3.65 3.90 3d79A1 MET 59 H -0.24 0.59 0.47 -0.55 8.47 8.75 3d79A1 MET 59 HA -0.37 0.15 1.04 -0.75 4.52 4.59 3d79A1 MET 59 HB2 -0.81 0.03 0.13 -0.04 2.15 1.46 3d79A1 MET 59 HB3 -1.80 -0.04 -0.02 -0.04 2.03 0.12 3d79A1 MET 59 HG2 -0.27 0.11 -0.19 -0.04 2.63 2.24 3d79A1 MET 59 HG3 -0.33 0.08 0.04 -0.04 2.56 2.30 3d79A1 MET 59 HE3 -0.25 0.02 0.04 -0.04 2.10 1.87 3d79A1 PHE 60 H -0.19 0.41 0.36 -0.55 8.34 8.37 3d79A1 PHE 60 HA -0.01 0.16 1.14 -0.75 4.62 5.16 3d79A1 PHE 60 HB2 0.01 -0.06 -0.09 -0.04 3.15 2.96 3d79A1 PHE 60 HB3 0.01 0.05 -0.05 -0.04 3.06 3.03 3d79A1 PHE 60 HD2 -0.02 -0.02 -0.26 -0.04 7.28 6.93 3d79A1 PHE 60 HE2 -0.03 0.01 -0.15 -0.04 7.38 7.16 3d79A1 PHE 60 HZ -0.02 0.10 -0.26 -0.04 7.32 7.10 3d79A1 ILE 61 H 0.16 0.62 0.26 -0.55 8.25 8.74 3d79A1 ILE 61 HA 0.03 0.25 0.93 -0.75 4.18 4.63 3d79A1 ILE 61 HB 0.01 -0.08 0.03 -0.04 1.89 1.81 3d79A1 ILE 61 HG12 0.02 0.03 -0.15 -0.04 1.49 1.34 3d79A1 ILE 61 HG13 -0.05 0.07 0.08 -0.04 1.21 1.27 3d79A1 ILE 61 HG23 0.03 0.05 -0.09 -0.04 0.93 0.88 3d79A1 ILE 61 HD13 -0.08 -0.03 -0.08 -0.04 0.88 0.65 3d79A1 ARG 62 H 0.06 0.65 0.29 -0.55 8.46 8.90 3d79A1 ARG 62 HA 0.08 0.38 0.80 -0.75 4.34 4.85 3d79A1 ARG 62 HB2 0.08 -0.03 -0.23 -0.04 1.90 1.68 3d79A1 ARG 62 HB3 0.07 -0.10 -0.03 -0.04 1.80 1.71 3d79A1 ARG 62 HG2 0.07 0.04 -0.46 -0.04 1.67 1.28 3d79A1 ARG 62 HG3 0.08 0.07 -0.47 -0.04 1.67 1.30 3d79A1 ARG 62 HD2 0.05 0.02 -0.19 -0.04 3.22 3.06 3d79A1 ARG 62 HD3 0.05 -0.06 -0.24 -0.04 3.22 2.94 3d79A1 ARG 63 H 0.13 0.70 0.12 -0.55 8.46 8.86 3d79A1 ARG 63 HA 0.09 0.29 0.87 -0.75 4.34 4.83 3d79A1 ARG 63 HB2 0.21 0.00 0.14 -0.04 1.90 2.21 3d79A1 ARG 63 HB3 0.12 -0.02 0.05 -0.04 1.80 1.92 3d79A1 ARG 63 HG2 0.09 -0.03 -0.24 -0.04 1.67 1.45 3d79A1 ARG 63 HG3 0.15 -0.02 -0.07 -0.04 1.67 1.68 3d79A1 ARG 63 HD2 0.10 -0.05 0.00 -0.04 3.22 3.24 3d79A1 ARG 63 HD3 0.09 0.26 0.13 -0.04 3.22 3.65 3d79A1 LYS 64 H 0.07 0.24 0.06 -0.55 8.42 8.23 3d79A1 LYS 64 HA 0.05 0.06 0.32 -0.75 4.32 3.99 3d79A1 LYS 64 HB2 0.04 -0.03 0.20 -0.04 1.87 2.04 3d79A1 LYS 64 HB3 0.04 0.03 0.12 -0.04 1.79 1.94 3d79A1 LYS 64 HG2 0.04 0.02 -0.04 -0.04 1.46 1.44 3d79A1 LYS 64 HG3 0.07 -0.02 -0.83 -0.04 1.46 0.64 3d79A1 LYS 64 HD2 0.06 0.09 0.09 -0.04 1.69 1.89 3d79A1 LYS 64 HD3 0.05 -0.50 0.26 -0.04 1.68 1.45 3d79A1 LYS 64 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 3d79A1 LYS 64 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 3d79A1 ASP 65 H 0.06 0.15 0.24 -0.55 8.40 8.29 3d79A1 ASP 65 HA 0.05 0.22 0.84 -0.75 4.63 4.97 3d79A1 ASP 65 HB2 0.03 -0.01 0.12 -0.04 2.71 2.81 3d79A1 ASP 65 HB3 0.03 -0.02 -0.05 -0.04 2.70 2.62 3d79A1 LEU 66 H 0.11 0.51 0.04 -0.55 8.37 8.48 3d79A1 LEU 66 HA 0.13 0.15 0.88 -0.75 4.35 4.76 3d79A1 LEU 66 HB2 0.26 0.06 0.16 -0.04 1.64 2.08 3d79A1 LEU 66 HB3 0.45 0.07 0.03 -0.04 1.64 2.15 3d79A1 LEU 66 HG 0.07 -0.12 -0.01 -0.04 1.64 1.54 3d79A1 LEU 66 HD13 -0.05 0.01 0.02 -0.04 0.93 0.86 3d79A1 LEU 66 HD23 0.07 0.03 -0.05 -0.04 0.89 0.89 3d79A1 ILE 67 H 0.14 0.16 0.20 -0.55 8.25 8.20 3d79A1 ILE 67 HA 0.06 0.41 1.11 -0.75 4.18 5.01 3d79A1 ILE 67 HB -0.09 -0.01 0.01 -0.04 1.89 1.75 3d79A1 ILE 67 HG12 -0.20 -0.04 -0.03 -0.04 1.49 1.18 3d79A1 ILE 67 HG13 -0.02 -0.05 0.09 -0.04 1.21 1.19 3d79A1 ILE 67 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.64 3d79A1 ILE 67 HD13 -0.30 0.01 -0.28 -0.04 0.88 0.26 3d79A1 PHE 68 H 0.09 0.45 0.29 -0.55 8.34 8.62 3d79A1 PHE 68 HA 0.03 0.13 0.40 -0.75 4.62 4.42 3d79A1 PHE 68 HB2 -1.04 0.04 -0.19 -0.04 3.15 1.91 3d79A1 PHE 68 HB3 -0.34 -0.07 -0.06 -0.04 3.06 2.55 3d79A1 PHE 68 HD2 0.07 0.04 0.01 -0.04 7.28 7.36 3d79A1 PHE 68 HE2 0.22 0.00 -0.16 -0.04 7.38 7.40 3d79A1 PHE 68 HZ 0.55 -0.01 -0.25 -0.04 7.32 7.56 3d79A1 PRO 69 HA 0.21 0.22 0.68 -0.51 4.44 5.03 3d79A1 PRO 69 HB2 -0.19 -0.01 -0.02 -0.04 2.28 2.02 3d79A1 PRO 69 HB3 -0.09 0.06 0.06 -0.04 2.02 2.01 3d79A1 PRO 69 HG2 -0.43 0.06 0.01 -0.04 2.03 1.63 3d79A1 PRO 69 HG3 -0.01 0.06 0.02 -0.04 2.03 2.05 3d79A1 PRO 69 HD2 -1.89 0.11 0.13 -0.04 3.68 1.99 3d79A1 PRO 69 HD3 -0.22 0.11 0.09 -0.04 3.65 3.60 3d79A1 LEU 70 H 0.01 0.66 0.29 -0.55 8.37 8.78 3d79A1 LEU 70 HA 0.25 0.08 0.48 -0.75 4.35 4.42 3d79A1 LEU 70 HB2 0.00 0.02 -0.10 -0.04 1.64 1.52 3d79A1 LEU 70 HB3 0.16 -0.15 -0.07 -0.04 1.64 1.55 3d79A1 LEU 70 HG -0.00 -0.04 -0.50 -0.04 1.64 1.06 3d79A1 LEU 70 HD13 -0.09 0.04 -0.37 -0.04 0.93 0.48 3d79A1 LEU 70 HD23 -0.10 0.02 -0.18 -0.04 0.89 0.58 3d79A1 VAL 71 H 0.46 0.13 -0.02 -0.55 8.24 8.26 3d79A1 VAL 71 HA 0.13 0.15 0.31 -0.75 4.13 3.96 3d79A1 VAL 71 HB 0.23 -0.06 -0.11 -0.04 2.12 2.14 3d79A1 VAL 71 HG13 0.03 0.01 -0.28 -0.04 0.97 0.68 3d79A1 VAL 71 HG23 -0.33 0.00 -0.26 -0.04 0.95 0.32 3d79A1 ILE 72 H 0.27 0.07 -0.23 -0.55 8.25 7.80 3d79A1 ILE 72 HA 0.20 0.08 0.38 -0.75 4.18 4.09 3d79A1 ILE 72 HB -0.44 -0.06 -0.08 -0.04 1.89 1.27 3d79A1 ILE 72 HG12 -0.33 0.17 -0.00 -0.04 1.49 1.28 3d79A1 ILE 72 HG13 -0.14 0.05 -0.12 -0.04 1.21 0.96 3d79A1 ILE 72 HG23 -0.10 0.07 -0.15 -0.04 0.93 0.71 3d79A1 ILE 72 HD13 -0.41 -0.02 0.05 -0.04 0.88 0.46 3d79A1 ALA 73 H 0.01 0.03 -0.35 -0.55 8.40 7.54 3d79A1 ALA 73 HA -0.07 0.10 0.43 -0.75 4.34 4.05 3d79A1 ALA 73 HB3 -0.13 0.05 0.16 -0.04 1.41 1.45 3d79A1 LEU 74 H -0.01 0.47 -0.21 -0.55 8.37 8.08 3d79A1 LEU 74 HA -0.24 0.04 0.47 -0.75 4.35 3.87 3d79A1 LEU 74 HB2 -0.04 0.05 0.06 -0.04 1.64 1.67 3d79A1 LEU 74 HB3 -0.31 -0.03 -0.01 -0.04 1.64 1.25 3d79A1 LEU 74 HG -0.12 0.07 -0.10 -0.04 1.64 1.46 3d79A1 LEU 74 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.70 3d79A1 LEU 74 HD23 -0.43 -0.00 -0.06 -0.04 0.89 0.36 3d79A1 TYR 75 H 0.17 0.47 -0.24 -0.55 8.29 8.14 3d79A1 TYR 75 HA -0.03 0.03 0.50 -0.75 4.56 4.30 3d79A1 TYR 75 HB2 0.21 0.03 0.10 -0.04 3.06 3.37 3d79A1 TYR 75 HB3 0.11 0.10 0.18 -0.04 2.98 3.33 3d79A1 TYR 75 HD2 0.04 0.05 -0.09 -0.04 7.15 7.11 3d79A1 TYR 75 HE2 0.01 -0.02 -0.03 -0.04 6.85 6.77 3d79A1 ASN 76 H 0.10 0.58 -0.05 -0.55 8.53 8.61 3d79A1 ASN 76 HA -0.01 0.02 0.50 -0.75 4.76 4.51 3d79A1 ASN 76 HB2 -0.03 0.12 0.16 -0.04 2.88 3.10 3d79A1 ASN 76 HB3 -0.03 -0.03 0.04 -0.04 2.79 2.73 3d79A1 ASN 76 HD21 -0.04 -0.05 -0.00 -0.04 7.03 6.89 3d79A1 ASN 76 HD22 -0.04 0.02 -0.01 -0.04 7.74 7.67 3d79A1 LEU 77 H -0.13 0.45 -0.21 -0.55 8.37 7.93 3d79A1 LEU 77 HA -0.12 0.02 0.50 -0.75 4.35 4.00 3d79A1 LEU 77 HB2 -0.31 0.08 0.18 -0.04 1.64 1.55 3d79A1 LEU 77 HB3 -0.43 -0.08 0.01 -0.04 1.64 1.11 3d79A1 LEU 77 HG -0.07 0.05 0.03 -0.04 1.64 1.62 3d79A1 LEU 77 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 3d79A1 LEU 77 HD23 0.10 -0.01 -0.01 -0.04 0.89 0.92 3d79A1 SER 78 H -0.28 0.45 -0.29 -0.55 8.46 7.79 3d79A1 SER 78 HA -0.33 0.12 0.60 -0.75 4.49 4.12 3d79A1 SER 78 HB2 -0.23 0.07 0.21 -0.04 3.95 3.96 3d79A1 SER 78 HB3 -0.30 0.01 0.24 -0.04 3.93 3.85 3d79A1 ASP 79 H -0.20 0.35 -0.46 -0.55 8.40 7.54 3d79A1 ASP 79 HA -0.12 0.11 0.80 -0.75 4.63 4.67 3d79A1 ASP 79 HB2 -0.11 0.21 0.13 -0.04 2.71 2.90 3d79A1 ASP 79 HB3 -0.07 -0.08 0.11 -0.04 2.70 2.62 3d79A1 GLU 80 H -0.13 0.42 -0.21 -0.55 8.60 8.14 3d79A1 GLU 80 HA -0.03 0.13 0.90 -0.75 4.29 4.53 3d79A1 GLU 80 HB2 -0.04 0.09 0.15 -0.04 2.09 2.25 3d79A1 GLU 80 HB3 -0.00 -0.09 0.04 -0.04 1.99 1.90 3d79A1 GLU 80 HG2 -0.03 -0.02 -0.08 -0.04 2.34 2.17 3d79A1 GLU 80 HG3 -0.06 0.13 -0.05 -0.04 2.34 2.32 3d79A1 GLU 81 H -0.15 0.58 0.27 -0.55 8.60 8.76 3d79A1 GLU 81 HA 0.01 0.13 0.83 -0.75 4.29 4.50 3d79A1 GLU 81 HB2 -0.29 0.01 -0.14 -0.04 2.09 1.62 3d79A1 GLU 81 HB3 0.19 -0.04 -0.06 -0.04 1.99 2.04 3d79A1 GLU 81 HG2 0.07 -0.01 -0.17 -0.04 2.34 2.19 3d79A1 GLU 81 HG3 0.46 -0.02 -0.08 -0.04 2.34 2.65 3d79A1 ASP 82 H 0.00 0.14 0.07 -0.55 8.40 8.07 3d79A1 ASP 82 HA -0.10 0.24 0.81 -0.75 4.63 4.83 3d79A1 ASP 82 HB2 -0.01 0.07 0.07 -0.04 2.71 2.80 3d79A1 ASP 82 HB3 0.03 -0.03 0.16 -0.04 2.70 2.82 3d79A1 LEU 83 H -0.26 0.43 0.15 -0.55 8.37 8.14 3d79A1 LEU 83 HA -0.69 0.06 0.30 -0.75 4.35 3.27 3d79A1 LEU 83 HB2 -0.13 0.12 0.03 -0.04 1.64 1.62 3d79A1 LEU 83 HB3 -0.18 -0.06 0.03 -0.04 1.64 1.39 3d79A1 LEU 83 HG -0.52 0.15 0.07 -0.04 1.64 1.30 3d79A1 LEU 83 HD13 -0.52 0.07 0.00 -0.04 0.93 0.43 3d79A1 LEU 83 HD23 -1.76 -0.03 -0.18 -0.04 0.89 -1.12 3d79A1 ARG 84 H -0.00 0.10 -0.44 -0.55 8.46 7.57 3d79A1 ARG 84 HA 0.09 0.06 0.31 -0.75 4.34 4.04 3d79A1 ARG 84 HB2 0.03 0.02 -0.09 -0.04 1.90 1.82 3d79A1 ARG 84 HB3 0.04 0.01 0.01 -0.04 1.80 1.82 3d79A1 ARG 84 HG2 0.03 -0.03 -0.16 -0.04 1.67 1.46 3d79A1 ARG 84 HG3 0.02 -0.07 -0.09 -0.04 1.67 1.49 3d79A1 ARG 84 HD2 -0.00 0.09 -0.02 -0.04 3.22 3.25 3d79A1 ARG 84 HD3 -0.01 -0.02 -0.27 -0.04 3.22 2.88 3d79A1 LYS 85 H 0.16 0.33 -0.57 -0.55 8.42 7.78 3d79A1 LYS 85 HA 0.15 0.18 0.80 -0.75 4.32 4.70 3d79A1 LYS 85 HB2 0.18 0.08 0.02 -0.04 1.87 2.11 3d79A1 LYS 85 HB3 0.14 -0.04 0.13 -0.04 1.79 1.99 3d79A1 LYS 85 HG2 0.08 -0.09 -0.41 -0.04 1.46 1.00 3d79A1 LYS 85 HG3 0.08 -0.03 -0.06 -0.04 1.46 1.41 3d79A1 LYS 85 HD2 0.07 -0.05 0.00 -0.04 1.69 1.67 3d79A1 LYS 85 HD3 0.08 0.13 0.03 -0.04 1.68 1.88 3d79A1 LYS 85 HE2 0.04 0.04 -0.11 -0.04 2.99 2.92 3d79A1 LYS 85 HE3 0.04 -0.03 -0.06 -0.04 2.99 2.89 3d79A1 TRP 86 H 0.47 0.38 -0.18 -0.55 7.97 8.09 3d79A1 TRP 86 HA 0.16 0.12 0.51 -0.75 4.62 4.65 3d79A1 TRP 86 HB2 0.44 0.12 0.13 -0.04 3.23 3.88 3d79A1 TRP 86 HB3 0.48 0.18 -0.01 -0.04 3.23 3.84 3d79A1 TRP 86 HD1 0.08 -0.02 -0.24 -0.04 7.22 7.00 3d79A1 TRP 86 HE1 0.00 -0.04 -0.12 -0.04 10.20 10.01 3d79A1 TRP 86 HE3 -0.08 0.06 -0.04 -0.04 7.59 7.49 3d79A1 TRP 86 HZ2 -0.09 -0.00 -0.06 -0.04 7.44 7.25 3d79A1 TRP 86 HZ3 -0.61 -0.02 -0.06 -0.04 7.13 6.40 3d79A1 TRP 86 HH2 -0.25 0.02 -0.05 -0.04 7.19 6.87 3d79A1 PRO 87 HA 0.13 -0.06 0.65 -0.51 4.44 4.65 3d79A1 PRO 87 HB2 0.08 0.17 0.09 -0.04 2.28 2.58 3d79A1 PRO 87 HB3 0.04 0.00 0.19 -0.04 2.02 2.21 3d79A1 PRO 87 HG2 0.01 0.16 0.22 -0.04 2.03 2.38 3d79A1 PRO 87 HG3 0.00 -0.00 0.13 -0.04 2.03 2.12 3d79A1 PRO 87 HD2 -0.11 0.08 0.24 -0.04 3.68 3.85 3d79A1 PRO 87 HD3 -0.07 0.14 0.25 -0.04 3.65 3.93 3d79A1 ARG 88 H 0.07 0.04 0.22 -0.55 8.46 8.23 3d79A1 ARG 88 HA 0.03 -0.02 0.38 -0.75 4.34 3.97 3d79A1 ARG 88 HB2 0.41 0.17 -0.01 -0.04 1.90 2.43 3d79A1 ARG 88 HB3 0.25 -0.01 0.30 -0.04 1.80 2.30 3d79A1 ARG 88 HG2 -0.12 0.09 -0.15 -0.04 1.67 1.44 3d79A1 ARG 88 HG3 -0.11 -0.01 -0.02 -0.04 1.67 1.49 3d79A1 ARG 88 HD2 0.02 0.19 0.13 -0.04 3.22 3.53 3d79A1 ARG 88 HD3 -0.00 -0.14 0.09 -0.04 3.22 3.13 3d79A1 ARG 89 H 0.00 0.16 -0.33 -0.55 8.46 7.73 3d79A1 ARG 89 HA -1.29 0.15 0.57 -0.75 4.34 3.02 3d79A1 ARG 89 HB2 -0.20 -0.01 -0.11 -0.04 1.90 1.54 3d79A1 ARG 89 HB3 0.07 0.17 -0.08 -0.04 1.80 1.92 3d79A1 ARG 89 HG2 0.02 -0.16 -0.02 -0.04 1.67 1.46 3d79A1 ARG 89 HG3 -0.04 -0.12 -0.45 -0.04 1.67 1.02 3d79A1 ARG 89 HD2 0.08 -0.01 -0.25 -0.04 3.22 3.00 3d79A1 ARG 89 HD3 0.18 0.00 -0.37 -0.04 3.22 2.99 3d79A1 VAL 90 H -0.37 0.56 0.32 -0.55 8.24 8.19 3d79A1 VAL 90 HA -0.07 0.14 0.74 -0.75 4.13 4.18 3d79A1 VAL 90 HB -0.06 -0.03 0.08 -0.04 2.12 2.07 3d79A1 VAL 90 HG13 -0.03 -0.02 -0.20 -0.04 0.97 0.69 3d79A1 VAL 90 HG23 -0.07 0.01 -0.22 -0.04 0.95 0.63 3d79A1 VAL 91 H -0.03 0.82 0.23 -0.55 8.24 8.71 3d79A1 VAL 91 HA 0.01 0.32 0.94 -0.75 4.13 4.64 3d79A1 VAL 91 HB 0.00 -0.10 0.09 -0.04 2.12 2.06 3d79A1 VAL 91 HG13 0.02 0.01 -0.18 -0.04 0.97 0.77 3d79A1 VAL 91 HG23 0.01 0.02 -0.21 -0.04 0.95 0.74 3d79A1 VAL 92 H 0.01 0.62 0.41 -0.55 8.24 8.74 3d79A1 VAL 92 HA 0.00 0.29 1.19 -0.75 4.13 4.86 3d79A1 VAL 92 HB 0.01 -0.00 0.09 -0.04 2.12 2.17 3d79A1 VAL 92 HG13 -0.00 0.01 -0.29 -0.04 0.97 0.65 3d79A1 VAL 92 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 3d79A1 ASP 93 H 0.00 0.62 0.33 -0.55 8.40 8.81 3d79A1 ASP 93 HA 0.01 0.10 0.73 -0.75 4.63 4.71 3d79A1 ASP 93 HB2 0.00 -0.12 0.21 -0.04 2.71 2.77 3d79A1 ASP 93 HB3 0.00 0.15 0.11 -0.04 2.70 2.92 3d79A1 GLU 94 H 0.01 0.21 0.20 -0.55 8.60 8.47 3d79A1 GLU 94 HA 0.02 0.08 0.38 -0.75 4.29 4.02 3d79A1 GLU 94 HB2 0.02 0.06 0.10 -0.04 2.09 2.22 3d79A1 GLU 94 HB3 0.01 0.00 0.15 -0.04 1.99 2.12 3d79A1 GLU 94 HG2 0.01 -0.05 0.15 -0.04 2.34 2.41 3d79A1 GLU 94 HG3 0.01 0.04 -0.05 -0.04 2.34 2.31 3d79A1 GLY 95 H 0.02 0.08 -0.16 -0.55 8.43 7.82 3d79A1 GLY 95 HA2 0.04 0.11 0.42 -0.51 4.01 4.07 3d79A1 GLY 95 HA3 0.04 0.07 0.26 -0.51 4.01 3.86 3d79A1 ALA 96 H 0.03 0.24 -0.35 -0.55 8.40 7.77 3d79A1 ALA 96 HA 0.09 0.09 0.53 -0.75 4.34 4.30 3d79A1 ALA 96 HB3 0.01 0.03 0.05 -0.04 1.41 1.47 3d79A1 VAL 97 H 0.03 0.30 -0.36 -0.55 8.24 7.66 3d79A1 VAL 97 HA 0.00 -0.00 0.16 -0.75 4.13 3.54 3d79A1 VAL 97 HB 0.00 0.19 0.16 -0.04 2.12 2.43 3d79A1 VAL 97 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 3d79A1 VAL 97 HG23 0.02 0.00 0.01 -0.04 0.95 0.94 3d79A1 PRO 98 HA -0.09 0.07 0.32 -0.51 4.44 4.23 3d79A1 PRO 98 HB2 -0.22 0.05 -0.05 -0.04 2.28 2.02 3d79A1 PRO 98 HB3 -0.10 0.02 0.07 -0.04 2.02 1.97 3d79A1 PRO 98 HG2 -0.20 0.07 0.01 -0.04 2.03 1.88 3d79A1 PRO 98 HG3 -0.08 0.03 0.05 -0.04 2.03 1.99 3d79A1 PRO 98 HD2 0.02 0.13 -0.27 -0.04 3.68 3.53 3d79A1 PRO 98 HD3 -0.02 0.14 0.13 -0.04 3.65 3.86 3d79A1 HIS 99 H -0.03 0.22 -0.36 -0.55 8.41 7.70 3d79A1 HIS 99 HA -0.05 0.06 0.41 -0.75 4.63 4.30 3d79A1 HIS 99 HB2 -0.04 0.15 0.10 -0.04 3.26 3.43 3d79A1 HIS 99 HB3 -0.04 -0.03 -0.01 -0.04 3.20 3.08 3d79A1 HIS 99 HD2 -0.02 0.26 0.10 -0.04 6.97 7.27 3d79A1 HIS 99 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 3d79A1 ILE 100 H 0.03 0.46 -0.08 -0.55 8.25 8.11 3d79A1 ILE 100 HA -0.08 0.20 0.40 -0.75 4.18 3.94 3d79A1 ILE 100 HB -0.03 0.07 0.05 -0.04 1.89 1.94 3d79A1 ILE 100 HG12 -0.01 0.03 -0.21 -0.04 1.49 1.25 3d79A1 ILE 100 HG13 0.01 0.02 -0.04 -0.04 1.21 1.15 3d79A1 ILE 100 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 3d79A1 ILE 100 HD13 0.00 -0.04 -0.19 -0.04 0.88 0.61 3d79A1 LEU 101 H -0.09 0.53 -0.12 -0.55 8.37 8.14 3d79A1 LEU 101 HA -0.16 0.11 0.52 -0.75 4.35 4.07 3d79A1 LEU 101 HB2 -0.09 0.04 0.05 -0.04 1.64 1.60 3d79A1 LEU 101 HB3 -0.09 -0.01 0.07 -0.04 1.64 1.56 3d79A1 LEU 101 HG -0.08 0.06 0.02 -0.04 1.64 1.60 3d79A1 LEU 101 HD13 -0.09 -0.03 -0.07 -0.04 0.93 0.70 3d79A1 LEU 101 HD23 -0.15 -0.00 0.03 -0.04 0.89 0.72 3d79A1 ASN 102 H -0.14 0.27 -0.60 -0.55 8.53 7.50 3d79A1 ASN 102 HA -0.07 0.12 0.74 -0.75 4.76 4.80 3d79A1 ASN 102 HB2 -0.08 0.00 0.07 -0.04 2.88 2.83 3d79A1 ASN 102 HB3 -0.07 0.07 0.15 -0.04 2.79 2.90 3d79A1 ASN 102 HD21 -0.00 -0.06 0.06 -0.04 7.03 6.99 3d79A1 ASN 102 HD22 -0.02 0.04 0.09 -0.04 7.74 7.82 3d79A1 GLY 103 H -0.46 0.42 -0.29 -0.55 8.43 7.55 3d79A1 GLY 103 HA2 -0.36 -0.03 0.21 -0.51 4.01 3.32 3d79A1 GLY 103 HA3 -0.06 0.10 0.65 -0.51 4.01 4.19 3d79A1 ALA 104 H -0.09 0.43 0.02 -0.55 8.40 8.20 3d79A1 ALA 104 HA -0.01 0.04 0.59 -0.75 4.34 4.20 3d79A1 ALA 104 HB3 0.02 -0.03 -0.13 -0.04 1.41 1.23 3d79A1 ASP 105 H -0.01 0.06 0.14 -0.55 8.40 8.04 3d79A1 ASP 105 HA 0.00 0.06 0.63 -0.75 4.63 4.57 3d79A1 ASP 105 HB2 -0.01 -0.06 0.07 -0.04 2.71 2.67 3d79A1 ASP 105 HB3 -0.00 0.22 0.20 -0.04 2.70 3.07 3d79A1 VAL 106 H -0.00 0.38 0.20 -0.55 8.24 8.27 3d79A1 VAL 106 HA -0.01 0.15 0.64 -0.75 4.13 4.15 3d79A1 VAL 106 HB -0.01 -0.12 0.03 -0.04 2.12 1.99 3d79A1 VAL 106 HG13 -0.01 0.03 -0.26 -0.04 0.97 0.68 3d79A1 VAL 106 HG23 0.00 0.02 -0.14 -0.04 0.95 0.80 3d79A1 MET 107 H -0.03 0.20 0.13 -0.55 8.47 8.23 3d79A1 MET 107 HA -0.03 0.08 0.85 -0.75 4.52 4.67 3d79A1 MET 107 HB2 -0.05 -0.03 0.04 -0.04 2.15 2.06 3d79A1 MET 107 HB3 -0.04 0.04 -0.01 -0.04 2.03 1.98 3d79A1 MET 107 HG2 -0.06 0.11 -0.09 -0.04 2.63 2.56 3d79A1 MET 107 HG3 -0.07 0.02 -0.05 -0.04 2.56 2.42 3d79A1 MET 107 HE3 -0.03 0.02 -0.19 -0.04 2.10 1.86 3d79A1 ALA 108 H -0.02 0.73 0.12 -0.55 8.40 8.68 3d79A1 ALA 108 HA -0.02 0.02 0.20 -0.75 4.34 3.79 3d79A1 ALA 108 HB3 -0.02 0.03 -0.32 -0.04 1.41 1.07 3d79A1 PRO 109 HA -0.02 0.15 0.50 -0.51 4.44 4.56 3d79A1 PRO 109 HB2 -0.02 -0.05 -0.04 -0.04 2.28 2.13 3d79A1 PRO 109 HB3 -0.02 0.18 0.17 -0.04 2.02 2.31 3d79A1 PRO 109 HG2 -0.04 -0.05 -0.08 -0.04 2.03 1.81 3d79A1 PRO 109 HG3 -0.03 0.01 0.02 -0.04 2.03 1.99 3d79A1 PRO 109 HD2 -0.03 -0.14 -0.35 -0.04 3.68 3.12 3d79A1 PRO 109 HD3 -0.02 0.10 -0.33 -0.04 3.65 3.36 3d79A1 GLY 110 H -0.02 0.39 -0.42 -0.55 8.43 7.83 3d79A1 GLY 110 HA2 -0.01 0.04 0.53 -0.51 4.01 4.07 3d79A1 GLY 110 HA3 -0.01 -0.09 0.27 -0.51 4.01 3.67 3d79A1 ILE 111 H -0.01 0.53 -0.24 -0.55 8.25 7.98 3d79A1 ILE 111 HA -0.01 0.08 0.78 -0.75 4.18 4.27 3d79A1 ILE 111 HB -0.01 0.30 0.11 -0.04 1.89 2.25 3d79A1 ILE 111 HG12 -0.01 -0.05 -0.22 -0.04 1.49 1.16 3d79A1 ILE 111 HG13 -0.01 -0.02 -0.23 -0.04 1.21 0.91 3d79A1 ILE 111 HG23 -0.01 -0.01 -0.27 -0.04 0.93 0.59 3d79A1 ILE 111 HD13 -0.02 -0.03 -0.21 -0.04 0.88 0.58 3d79A1 VAL 112 H -0.00 0.57 0.38 -0.55 8.24 8.64 3d79A1 VAL 112 HA -0.00 0.23 0.81 -0.75 4.13 4.41 3d79A1 VAL 112 HB -0.00 -0.01 0.05 -0.04 2.12 2.12 3d79A1 VAL 112 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.80 3d79A1 VAL 112 HG23 0.00 -0.00 -0.26 -0.04 0.95 0.65 3d79A1 ASP 113 H -0.01 0.37 0.22 -0.55 8.40 8.44 3d79A1 ASP 113 HA 0.00 0.13 0.41 -0.75 4.63 4.41 3d79A1 ASP 113 HB2 0.01 0.12 -0.15 -0.04 2.71 2.65 3d79A1 ASP 113 HB3 0.01 -0.08 -0.08 -0.04 2.70 2.51 3d79A1 ALA 114 H -0.00 0.33 0.14 -0.55 8.40 8.33 3d79A1 ALA 114 HA -0.03 0.19 0.50 -0.75 4.34 4.24 3d79A1 ALA 114 HB3 -0.02 0.05 -0.04 -0.04 1.41 1.36 3d79A1 ASP 115 H -0.02 0.58 0.21 -0.55 8.40 8.62 3d79A1 ASP 115 HA 0.02 0.11 0.65 -0.75 4.63 4.66 3d79A1 ASP 115 HB2 0.05 0.20 0.25 -0.04 2.71 3.16 3d79A1 ASP 115 HB3 0.01 0.03 0.29 -0.04 2.70 2.98 3d79A1 GLU 116 H 0.01 0.25 0.22 -0.55 8.60 8.54 3d79A1 GLU 116 HA -0.00 -0.04 0.30 -0.75 4.29 3.79 3d79A1 GLU 116 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 3d79A1 GLU 116 HB3 0.00 -0.01 0.11 -0.04 1.99 2.05 3d79A1 GLU 116 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 3d79A1 GLU 116 HG3 0.01 0.06 0.09 -0.04 2.34 2.46 3d79A1 GLY 117 H 0.01 0.01 -0.39 -0.55 8.43 7.51 3d79A1 GLY 117 HA2 -0.01 0.10 0.47 -0.51 4.01 4.07 3d79A1 GLY 117 HA3 -0.00 0.03 0.28 -0.51 4.01 3.81 3d79A1 ILE 118 H -0.01 0.39 -0.25 -0.55 8.25 7.83 3d79A1 ILE 118 HA -0.02 0.07 0.47 -0.75 4.18 3.95 3d79A1 ILE 118 HB -0.02 -0.03 0.17 -0.04 1.89 1.97 3d79A1 ILE 118 HG12 -0.01 0.09 0.04 -0.04 1.49 1.57 3d79A1 ILE 118 HG13 -0.01 -0.17 0.12 -0.04 1.21 1.12 3d79A1 ILE 118 HG23 -0.03 -0.00 -0.19 -0.04 0.93 0.66 3d79A1 ILE 118 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 3d79A1 LYS 119 H -0.03 0.20 0.25 -0.55 8.42 8.29 3d79A1 LYS 119 HA -0.02 0.05 0.89 -0.75 4.32 4.48 3d79A1 LYS 119 HB2 -0.03 0.01 0.08 -0.04 1.87 1.89 3d79A1 LYS 119 HB3 -0.03 0.04 0.08 -0.04 1.79 1.84 3d79A1 LYS 119 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 3d79A1 LYS 119 HG3 -0.02 0.14 -0.05 -0.04 1.46 1.49 3d79A1 LYS 119 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.64 3d79A1 LYS 119 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 3d79A1 LYS 119 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 3d79A1 LYS 119 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 3d79A1 GLU 120 H -0.03 0.05 -0.03 -0.55 8.60 8.04 3d79A1 GLU 120 HA -0.04 0.09 0.11 -0.75 4.29 3.70 3d79A1 GLU 120 HB2 -0.03 -0.03 0.02 -0.04 2.09 2.01 3d79A1 GLU 120 HB3 -0.03 0.10 -0.11 -0.04 1.99 1.90 3d79A1 GLU 120 HG2 -0.03 -0.01 -0.57 -0.04 2.34 1.70 3d79A1 GLU 120 HG3 -0.02 -0.14 -0.11 -0.04 2.34 2.03 3d79A1 GLY 121 H -0.06 0.72 0.25 -0.55 8.43 8.79 3d79A1 GLY 121 HA2 -0.10 -0.01 0.35 -0.51 4.01 3.74 3d79A1 GLY 121 HA3 -0.09 0.10 0.61 -0.51 4.01 4.12 3d79A1 ASP 122 H -0.08 0.49 -0.21 -0.55 8.40 8.05 3d79A1 ASP 122 HA -0.14 0.02 0.51 -0.75 4.63 4.26 3d79A1 ASP 122 HB2 -0.05 0.05 0.18 -0.04 2.71 2.85 3d79A1 ASP 122 HB3 -0.04 0.17 0.04 -0.04 2.70 2.83 3d79A1 PHE 123 H -0.13 0.09 0.25 -0.55 8.34 8.00 3d79A1 PHE 123 HA -0.30 0.23 0.82 -0.75 4.62 4.62 3d79A1 PHE 123 HB2 -0.21 -0.04 0.21 -0.04 3.15 3.06 3d79A1 PHE 123 HB3 -1.58 0.02 0.00 -0.04 3.06 1.46 3d79A1 PHE 123 HD2 -0.10 0.09 0.03 -0.04 7.28 7.26 3d79A1 PHE 123 HE2 0.02 -0.07 -0.14 -0.04 7.38 7.15 3d79A1 PHE 123 HZ 0.04 -0.02 -0.12 -0.04 7.32 7.18 3d79A1 VAL 124 H -0.15 0.64 0.40 -0.55 8.24 8.58 3d79A1 VAL 124 HA 0.11 0.22 0.88 -0.75 4.13 4.60 3d79A1 VAL 124 HB -0.04 0.18 -0.01 -0.04 2.12 2.20 3d79A1 VAL 124 HG13 -0.03 -0.01 -0.27 -0.04 0.97 0.62 3d79A1 VAL 124 HG23 -0.01 -0.04 -0.36 -0.04 0.95 0.50 3d79A1 PHE 125 H 0.08 0.60 0.29 -0.55 8.34 8.75 3d79A1 PHE 125 HA 0.23 0.16 1.03 -0.75 4.62 5.29 3d79A1 PHE 125 HB2 0.23 0.01 0.14 -0.04 3.15 3.49 3d79A1 PHE 125 HB3 0.54 0.00 0.03 -0.04 3.06 3.60 3d79A1 PHE 125 HD2 0.38 -0.01 -0.26 -0.04 7.28 7.34 3d79A1 PHE 125 HE2 0.37 0.16 -0.18 -0.04 7.38 7.69 3d79A1 PHE 125 HZ 0.33 0.07 -0.06 -0.04 7.32 7.61 3d79A1 VAL 126 H 0.28 0.66 0.34 -0.55 8.24 8.96 3d79A1 VAL 126 HA 0.00 0.34 0.97 -0.75 4.13 4.69 3d79A1 VAL 126 HB 0.07 -0.16 0.10 -0.04 2.12 2.10 3d79A1 VAL 126 HG13 0.02 0.01 -0.17 -0.04 0.97 0.79 3d79A1 VAL 126 HG23 0.04 0.01 -0.32 -0.04 0.95 0.64 3d79A1 VAL 127 H 0.05 0.77 0.38 -0.55 8.24 8.88 3d79A1 VAL 127 HA 0.11 0.19 0.94 -0.75 4.13 4.62 3d79A1 VAL 127 HB 0.10 0.01 -0.30 -0.04 2.12 1.89 3d79A1 VAL 127 HG13 0.33 -0.01 -0.45 -0.04 0.97 0.80 3d79A1 VAL 127 HG23 0.12 -0.02 -0.27 -0.04 0.95 0.75 3d79A1 GLU 128 H 0.06 0.48 0.17 -0.55 8.60 8.76 3d79A1 GLU 128 HA 0.03 0.26 0.87 -0.75 4.29 4.70 3d79A1 GLU 128 HB2 0.04 -0.08 0.05 -0.04 2.09 2.05 3d79A1 GLU 128 HB3 0.03 0.05 0.02 -0.04 1.99 2.05 3d79A1 GLU 128 HG2 0.05 0.06 0.02 -0.04 2.34 2.43 3d79A1 GLU 128 HG3 0.06 0.27 0.16 -0.04 2.34 2.79 3d79A1 GLU 129 H 0.01 0.40 0.25 -0.55 8.60 8.71 3d79A1 GLU 129 HA 0.01 0.11 0.06 -0.75 4.29 3.71 3d79A1 GLU 129 HB2 -0.01 0.05 0.07 -0.04 2.09 2.17 3d79A1 GLU 129 HB3 0.00 0.05 -0.01 -0.04 1.99 1.99 3d79A1 GLU 129 HG2 -0.00 -0.05 0.15 -0.04 2.34 2.40 3d79A1 GLU 129 HG3 -0.02 0.01 -0.11 -0.04 2.34 2.18 3d79A1 LYS 130 H -0.00 -0.03 -0.29 -0.55 8.42 7.54 3d79A1 LYS 130 HA -0.13 0.22 0.67 -0.75 4.32 4.33 3d79A1 LYS 130 HB2 -0.09 -0.02 0.06 -0.04 1.87 1.78 3d79A1 LYS 130 HB3 -0.06 -0.10 0.15 -0.04 1.79 1.73 3d79A1 LYS 130 HG2 -1.10 0.03 -0.15 -0.04 1.46 0.21 3d79A1 LYS 130 HG3 -0.37 0.06 -0.02 -0.04 1.46 1.09 3d79A1 LYS 130 HD2 -0.13 -0.01 0.01 -0.04 1.69 1.52 3d79A1 LYS 130 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.54 3d79A1 LYS 130 HE2 -0.07 -0.00 -0.01 -0.04 2.99 2.87 3d79A1 LYS 130 HE3 -0.37 0.01 -0.02 -0.04 2.99 2.57 3d79A1 TYR 131 H 0.11 0.03 0.08 -0.55 8.29 7.96 3d79A1 TYR 131 HA -0.03 0.23 0.65 -0.75 4.56 4.65 3d79A1 TYR 131 HB2 -0.02 -0.10 0.05 -0.04 3.06 2.95 3d79A1 TYR 131 HB3 -0.05 0.12 0.11 -0.04 2.98 3.11 3d79A1 TYR 131 HD2 -0.02 0.00 0.03 -0.04 7.15 7.13 3d79A1 TYR 131 HE2 -0.00 0.00 -0.01 -0.04 6.85 6.80 3d79A1 GLY 132 H 0.04 0.11 -0.38 -0.55 8.43 7.66 3d79A1 GLY 132 HA2 0.03 0.16 0.19 -0.51 4.01 3.87 3d79A1 GLY 132 HA3 -0.01 -0.03 0.36 -0.51 4.01 3.82 3d79A1 ARG 133 H 0.07 -0.12 -0.23 -0.55 8.46 7.64 3d79A1 ARG 133 HA -0.07 0.26 0.62 -0.75 4.34 4.39 3d79A1 ARG 133 HB2 0.07 -0.16 0.05 -0.04 1.90 1.82 3d79A1 ARG 133 HB3 0.11 0.12 -0.02 -0.04 1.80 1.98 3d79A1 ARG 133 HG2 0.07 -0.14 -0.06 -0.04 1.67 1.50 3d79A1 ARG 133 HG3 0.04 -0.02 -0.01 -0.04 1.67 1.64 3d79A1 ARG 133 HD2 -0.37 0.04 0.03 -0.04 3.22 2.88 3d79A1 ARG 133 HD3 -0.17 0.17 -0.15 -0.04 3.22 3.03 3d79A1 PRO 134 HA 0.12 0.19 0.78 -0.51 4.44 5.03 3d79A1 PRO 134 HB2 0.08 -0.06 -0.03 -0.04 2.28 2.23 3d79A1 PRO 134 HB3 0.00 0.06 0.00 -0.04 2.02 2.04 3d79A1 PRO 134 HG2 0.17 -0.01 0.04 -0.04 2.03 2.19 3d79A1 PRO 134 HG3 -0.00 -0.02 -0.42 -0.04 2.03 1.54 3d79A1 PRO 134 HD2 0.06 0.05 0.23 -0.04 3.68 3.97 3d79A1 PRO 134 HD3 -0.10 0.31 0.18 -0.04 3.65 3.99 3d79A1 LEU 135 H 0.08 0.71 0.42 -0.55 8.37 9.03 3d79A1 LEU 135 HA -0.09 0.16 0.86 -0.75 4.35 4.52 3d79A1 LEU 135 HB2 0.01 0.01 -0.05 -0.04 1.64 1.57 3d79A1 LEU 135 HB3 -0.04 -0.00 -0.01 -0.04 1.64 1.54 3d79A1 LEU 135 HG 0.03 0.03 -0.13 -0.04 1.64 1.53 3d79A1 LEU 135 HD13 0.01 -0.01 -0.16 -0.04 0.93 0.73 3d79A1 LEU 135 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 3d79A1 ALA 136 H 0.08 0.29 0.33 -0.55 8.40 8.56 3d79A1 ALA 136 HA -0.05 0.09 0.91 -0.75 4.34 4.55 3d79A1 ALA 136 HB3 0.05 0.04 -0.11 -0.04 1.41 1.35 3d79A1 ILE 137 H 0.07 0.70 0.45 -0.55 8.25 8.92 3d79A1 ILE 137 HA 0.22 0.24 0.93 -0.75 4.18 4.82 3d79A1 ILE 137 HB 0.22 0.09 0.17 -0.04 1.89 2.33 3d79A1 ILE 137 HG12 0.21 -0.10 0.03 -0.04 1.49 1.58 3d79A1 ILE 137 HG13 0.18 -0.12 -0.06 -0.04 1.21 1.17 3d79A1 ILE 137 HG23 0.45 0.05 -0.12 -0.04 0.93 1.26 3d79A1 ILE 137 HD13 0.28 0.07 -0.11 -0.04 0.88 1.08 3d79A1 GLY 138 H 0.01 0.68 0.35 -0.55 8.43 8.93 3d79A1 GLY 138 HA2 0.11 0.00 0.53 -0.51 4.01 4.14 3d79A1 GLY 138 HA3 0.06 0.06 0.29 -0.51 4.01 3.91 3d79A1 ILE 139 H 0.04 0.60 0.24 -0.55 8.25 8.58 3d79A1 ILE 139 HA -0.04 0.32 0.90 -0.75 4.18 4.61 3d79A1 ILE 139 HB -0.02 -0.08 0.09 -0.04 1.89 1.84 3d79A1 ILE 139 HG12 -0.16 0.08 -0.16 -0.04 1.49 1.22 3d79A1 ILE 139 HG13 0.08 -0.10 -0.16 -0.04 1.21 1.00 3d79A1 ILE 139 HG23 -0.11 0.08 -0.18 -0.04 0.93 0.68 3d79A1 ILE 139 HD13 -0.03 -0.00 -0.04 -0.04 0.88 0.76 3d79A1 ALA 140 H -0.06 0.81 0.18 -0.55 8.40 8.79 3d79A1 ALA 140 HA -0.03 0.10 0.60 -0.75 4.34 4.27 3d79A1 ALA 140 HB3 -0.04 0.06 0.06 -0.04 1.41 1.46 3d79A1 LEU 141 H -0.02 0.81 0.34 -0.55 8.37 8.95 3d79A1 LEU 141 HA -0.03 0.10 0.81 -0.75 4.35 4.47 3d79A1 LEU 141 HB2 -0.02 0.16 -0.14 -0.04 1.64 1.60 3d79A1 LEU 141 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.62 3d79A1 LEU 141 HG -0.01 -0.02 -0.25 -0.04 1.64 1.32 3d79A1 LEU 141 HD13 -0.01 -0.03 -0.30 -0.04 0.93 0.55 3d79A1 LEU 141 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.71 3d79A1 MET 142 H -0.02 0.24 0.10 -0.55 8.47 8.23 3d79A1 MET 142 HA -0.02 0.12 0.67 -0.75 4.52 4.53 3d79A1 MET 142 HB2 -0.02 0.02 -0.06 -0.04 2.15 2.05 3d79A1 MET 142 HB3 -0.02 -0.07 -0.00 -0.04 2.03 1.90 3d79A1 MET 142 HG2 -0.02 0.01 -0.06 -0.04 2.63 2.53 3d79A1 MET 142 HG3 -0.02 0.05 -0.39 -0.04 2.56 2.16 3d79A1 MET 142 HE3 -0.01 0.03 -0.25 -0.04 2.10 1.83 3d79A1 SER 143 H -0.02 0.10 0.10 -0.55 8.46 8.09 3d79A1 SER 143 HA -0.02 0.15 0.42 -0.75 4.49 4.29 3d79A1 SER 143 HB2 -0.02 0.24 0.24 -0.04 3.95 4.37 3d79A1 SER 143 HB3 -0.02 0.00 0.19 -0.04 3.93 4.06 3d79A1 GLY 144 H -0.02 0.72 0.16 -0.55 8.43 8.74 3d79A1 GLY 144 HA2 -0.02 0.06 0.32 -0.51 4.01 3.86 3d79A1 GLY 144 HA3 -0.01 0.29 0.23 -0.51 4.01 4.01 3d79A1 LYS 145 H -0.01 0.19 -0.09 -0.55 8.42 7.97 3d79A1 LYS 145 HA -0.01 0.11 0.42 -0.75 4.32 4.09 3d79A1 LYS 145 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.85 3d79A1 LYS 145 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.75 3d79A1 LYS 145 HG2 -0.00 0.02 0.06 -0.04 1.46 1.49 3d79A1 LYS 145 HG3 -0.00 0.05 0.12 -0.04 1.46 1.59 3d79A1 LYS 145 HD2 -0.00 0.03 0.04 -0.04 1.69 1.71 3d79A1 LYS 145 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.67 3d79A1 LYS 145 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 3d79A1 LYS 145 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3d79A1 VAL 146 H -0.01 0.03 -0.32 -0.55 8.24 7.39 3d79A1 VAL 146 HA -0.01 0.07 0.41 -0.75 4.13 3.85 3d79A1 VAL 146 HB -0.01 -0.03 0.11 -0.04 2.12 2.14 3d79A1 VAL 146 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.87 3d79A1 VAL 146 HG23 -0.01 -0.00 0.03 -0.04 0.95 0.93 3d79A1 MET 147 H -0.01 0.51 -0.28 -0.55 8.47 8.14 3d79A1 MET 147 HA -0.01 0.00 0.32 -0.75 4.52 4.07 3d79A1 MET 147 HB2 -0.02 0.15 0.01 -0.04 2.15 2.25 3d79A1 MET 147 HB3 -0.02 -0.02 -0.14 -0.04 2.03 1.82 3d79A1 MET 147 HG2 -0.02 -0.09 -0.11 -0.04 2.63 2.37 3d79A1 MET 147 HG3 -0.02 0.22 -0.24 -0.04 2.56 2.48 3d79A1 MET 147 HE3 -0.03 0.03 -0.13 -0.04 2.10 1.94 3d79A1 LYS 148 H -0.01 0.30 -0.41 -0.55 8.42 7.75 3d79A1 LYS 148 HA -0.01 0.13 0.41 -0.75 4.32 4.11 3d79A1 LYS 148 HB2 -0.00 0.07 0.09 -0.04 1.87 1.98 3d79A1 LYS 148 HB3 -0.00 -0.03 -0.01 -0.04 1.79 1.71 3d79A1 LYS 148 HG2 -0.00 -0.05 -0.08 -0.04 1.46 1.29 3d79A1 LYS 148 HG3 -0.01 0.07 -0.08 -0.04 1.46 1.40 3d79A1 LYS 148 HD2 0.00 0.12 0.04 -0.04 1.69 1.81 3d79A1 LYS 148 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 3d79A1 LYS 148 HE2 0.00 0.04 0.01 -0.04 2.99 3.00 3d79A1 LYS 148 HE3 0.00 -0.01 0.06 -0.04 2.99 3.00 3d79A1 GLU 149 H -0.01 0.20 -0.26 -0.55 8.60 7.99 3d79A1 GLU 149 HA -0.01 0.06 0.49 -0.75 4.29 4.08 3d79A1 GLU 149 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 3d79A1 GLU 149 HB3 -0.01 0.00 0.14 -0.04 1.99 2.09 3d79A1 GLU 149 HG2 -0.01 -0.08 -0.04 -0.04 2.34 2.17 3d79A1 GLU 149 HG3 -0.01 -0.01 -0.22 -0.04 2.34 2.06 3d79A1 LYS 150 H -0.01 0.52 -0.02 -0.55 8.42 8.36 3d79A1 LYS 150 HA -0.01 0.02 0.59 -0.75 4.32 4.16 3d79A1 LYS 150 HB2 -0.01 0.08 0.06 -0.04 1.87 1.96 3d79A1 LYS 150 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.76 3d79A1 LYS 150 HG2 -0.01 -0.04 -0.05 -0.04 1.46 1.32 3d79A1 LYS 150 HG3 -0.01 0.05 0.06 -0.04 1.46 1.52 3d79A1 LYS 150 HD2 -0.01 -0.07 -0.00 -0.04 1.69 1.56 3d79A1 LYS 150 HD3 -0.01 0.13 0.03 -0.04 1.68 1.79 3d79A1 LYS 150 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3d79A1 LYS 150 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 3d79A1 ASN 151 H -0.01 0.09 0.14 -0.55 8.53 8.20 3d79A1 ASN 151 HA -0.01 0.33 0.61 -0.75 4.76 4.93 3d79A1 ASN 151 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.98 3d79A1 ASN 151 HB3 -0.01 0.11 -0.00 -0.04 2.79 2.85 3d79A1 ASN 151 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.93 3d79A1 ASN 151 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 3d79A1 ARG 152 H -0.01 0.18 -0.04 -0.55 8.46 8.04 3d79A1 ARG 152 HA -0.02 0.13 0.71 -0.75 4.34 4.40 3d79A1 ARG 152 HB2 -0.01 -0.02 0.01 -0.04 1.90 1.84 3d79A1 ARG 152 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.74 3d79A1 ARG 152 HG2 -0.01 0.05 0.02 -0.04 1.67 1.68 3d79A1 ARG 152 HG3 -0.01 -0.03 -0.47 -0.04 1.67 1.12 3d79A1 ARG 152 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.15 3d79A1 ARG 152 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.11 3d79A1 GLY 153 H -0.02 0.09 0.07 -0.55 8.43 8.03 3d79A1 GLY 153 HA2 -0.01 -0.00 0.34 -0.51 4.01 3.82 3d79A1 GLY 153 HA3 -0.01 0.26 0.71 -0.51 4.01 4.46 3d79A1 LYS 154 H -0.01 0.14 0.11 -0.55 8.42 8.10 3d79A1 LYS 154 HA -0.02 0.07 0.77 -0.75 4.32 4.39 3d79A1 LYS 154 HB2 -0.01 -0.02 0.06 -0.04 1.87 1.85 3d79A1 LYS 154 HB3 -0.01 0.03 0.01 -0.04 1.79 1.78 3d79A1 LYS 154 HG2 -0.01 -0.03 -0.27 -0.04 1.46 1.12 3d79A1 LYS 154 HG3 -0.01 0.01 -0.13 -0.04 1.46 1.28 3d79A1 LYS 154 HD2 -0.00 0.01 -0.11 -0.04 1.69 1.54 3d79A1 LYS 154 HD3 -0.00 0.01 -0.10 -0.04 1.68 1.55 3d79A1 LYS 154 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3d79A1 LYS 154 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 3d79A1 ALA 155 H -0.02 0.69 0.33 -0.55 8.40 8.86 3d79A1 ALA 155 HA -0.02 0.14 0.59 -0.75 4.34 4.30 3d79A1 ALA 155 HB3 -0.02 0.02 -0.19 -0.04 1.41 1.18 3d79A1 VAL 156 H -0.01 0.36 0.16 -0.55 8.24 8.20 3d79A1 VAL 156 HA -0.01 0.28 0.90 -0.75 4.13 4.55 3d79A1 VAL 156 HB 0.00 -0.14 -0.04 -0.04 2.12 1.90 3d79A1 VAL 156 HG13 0.02 0.01 -0.56 -0.04 0.97 0.39 3d79A1 VAL 156 HG23 -0.01 0.01 -0.38 -0.04 0.95 0.52 3d79A1 LYS 157 H 0.00 0.66 0.16 -0.55 8.42 8.68 3d79A1 LYS 157 HA 0.02 0.06 0.79 -0.75 4.32 4.44 3d79A1 LYS 157 HB2 0.01 0.00 0.06 -0.04 1.87 1.90 3d79A1 LYS 157 HB3 0.01 -0.03 0.18 -0.04 1.79 1.92 3d79A1 LYS 157 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.40 3d79A1 LYS 157 HG3 0.04 0.13 -0.22 -0.04 1.46 1.36 3d79A1 LYS 157 HD2 0.02 -0.04 0.07 -0.04 1.69 1.69 3d79A1 LYS 157 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.63 3d79A1 LYS 157 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 3d79A1 LYS 157 HE3 0.04 0.14 -0.01 -0.04 2.99 3.11 3d79A1 VAL 158 H 0.03 0.15 0.09 -0.55 8.24 7.97 3d79A1 VAL 158 HA 0.07 0.10 0.49 -0.75 4.13 4.04 3d79A1 VAL 158 HB 0.05 0.06 -0.04 -0.04 2.12 2.16 3d79A1 VAL 158 HG13 0.12 0.03 -0.19 -0.04 0.97 0.90 3d79A1 VAL 158 HG23 0.03 0.01 -0.09 -0.04 0.95 0.85 3d79A1 ILE 159 H 0.11 0.57 0.46 -0.55 8.25 8.84 3d79A1 ILE 159 HA 0.11 0.21 0.93 -0.75 4.18 4.68 3d79A1 ILE 159 HB 0.12 -0.03 0.08 -0.04 1.89 2.02 3d79A1 ILE 159 HG12 0.13 0.03 -0.16 -0.04 1.49 1.46 3d79A1 ILE 159 HG13 0.15 -0.02 -0.29 -0.04 1.21 1.01 3d79A1 ILE 159 HG23 0.12 0.03 -0.13 -0.04 0.93 0.90 3d79A1 ILE 159 HD13 0.17 -0.00 -0.13 -0.04 0.88 0.88 3d79A1 HIS 160 H 0.15 0.33 0.21 -0.55 8.41 8.56 3d79A1 HIS 160 HA -0.02 0.04 0.56 -0.75 4.63 4.46 3d79A1 HIS 160 HB2 -0.01 0.16 -0.02 -0.04 3.26 3.36 3d79A1 HIS 160 HB3 0.06 -0.02 -0.06 -0.04 3.20 3.14 3d79A1 HIS 160 HD2 0.08 0.11 -0.06 -0.04 6.97 7.06 3d79A1 HIS 160 HE1 0.19 -0.02 -0.19 -0.04 7.75 7.69 3d79A1 HIS 161 H -0.20 0.17 0.19 -0.55 8.41 8.02 3d79A1 HIS 161 HA -0.24 0.13 1.03 -0.75 4.63 4.79 3d79A1 HIS 161 HB2 -0.12 0.21 0.18 -0.04 3.26 3.49 3d79A1 HIS 161 HB3 -0.05 -0.06 -0.07 -0.04 3.20 2.97 3d79A1 HIS 161 HD2 0.02 -0.05 -0.13 -0.04 6.97 6.77 3d79A1 HIS 161 HE1 -0.03 0.11 -0.20 -0.04 7.75 7.59 3d79A1 ALA 162 H -0.23 0.73 0.26 -0.55 8.40 8.62 3d79A1 ALA 162 HA -0.98 -0.10 0.52 -0.75 4.34 3.03 3d79A1 ALA 162 HB3 -0.91 0.03 0.12 -0.04 1.41 0.61 3d79A1 ARG 163 H -1.59 0.06 0.18 -0.55 8.46 6.55 3d79A1 ARG 163 HA -0.10 -0.00 0.36 -0.75 4.34 3.85 3d79A1 ARG 163 HB2 -0.01 0.41 0.40 -0.04 1.90 2.65 3d79A1 ARG 163 HB3 -0.01 -0.04 0.20 -0.04 1.80 1.91 3d79A1 ARG 163 HG2 -0.17 -0.05 -0.01 -0.04 1.67 1.40 3d79A1 ARG 163 HG3 -0.33 -0.09 -0.40 -0.04 1.67 0.82 3d79A1 ARG 163 HD2 -0.07 0.18 0.00 -0.04 3.22 3.29 3d79A1 ARG 163 HD3 -0.04 -0.03 0.01 -0.04 3.22 3.11 3d79A1 ASP 164 H -0.21 0.33 -0.24 -0.55 8.40 7.73 3d79A1 ASP 164 HA -0.05 0.26 0.70 -0.75 4.63 4.78 3d79A1 ASP 164 HB2 -0.17 -0.04 0.20 -0.04 2.71 2.66 3d79A1 ASP 164 HB3 -1.11 0.15 0.08 -0.04 2.70 1.77 3d79A1 LYS 165 H 0.06 0.18 0.17 -0.55 8.42 8.27 3d79A1 LYS 165 HA 0.14 0.16 0.42 -0.75 4.32 4.29 3d79A1 LYS 165 HB2 0.27 -0.03 0.14 -0.04 1.87 2.22 3d79A1 LYS 165 HB3 0.36 0.07 0.02 -0.04 1.79 2.20 3d79A1 LYS 165 HG2 0.11 0.00 0.05 -0.04 1.46 1.58 3d79A1 LYS 165 HG3 0.13 0.03 0.04 -0.04 1.46 1.62 3d79A1 LYS 165 HD2 0.10 0.02 0.03 -0.04 1.69 1.80 3d79A1 LYS 165 HD3 0.11 -0.01 0.03 -0.04 1.68 1.77 3d79A1 LYS 165 HE2 0.07 0.02 -0.01 -0.04 2.99 3.04 3d79A1 LYS 165 HE3 0.06 0.00 0.01 -0.04 2.99 3.02 3d79A1 ILE 166 H -0.13 0.07 -0.07 -0.55 8.25 7.56 3d79A1 ILE 166 HA -0.49 0.16 0.46 -0.75 4.18 3.56 3d79A1 ILE 166 HB -0.47 -0.07 0.05 -0.04 1.89 1.36 3d79A1 ILE 166 HG12 -1.86 0.06 -0.02 -0.04 1.49 -0.37 3d79A1 ILE 166 HG13 -1.02 -0.07 0.03 -0.04 1.21 0.12 3d79A1 ILE 166 HG23 -0.62 0.01 -0.17 -0.04 0.93 0.12 3d79A1 ILE 166 HD13 -0.45 0.02 0.01 -0.04 0.88 0.42 3d79A1 TRP 167 H 0.26 0.07 -0.30 -0.55 7.97 7.45 3d79A1 TRP 167 HA 0.04 -0.02 0.36 -0.75 4.62 4.25 3d79A1 TRP 167 HB2 0.04 0.01 0.11 -0.04 3.23 3.35 3d79A1 TRP 167 HB3 -0.02 0.27 0.10 -0.04 3.23 3.54 3d79A1 TRP 167 HD1 -0.03 0.17 -0.13 -0.04 7.22 7.19 3d79A1 TRP 167 HE1 -0.08 0.09 -0.02 -0.04 10.20 10.15 3d79A1 TRP 167 HE3 -0.01 -0.11 -0.09 -0.04 7.59 7.34 3d79A1 TRP 167 HZ2 -0.28 0.07 -0.01 -0.04 7.44 7.17 3d79A1 TRP 167 HZ3 -0.07 0.00 -0.44 -0.04 7.13 6.59 3d79A1 TRP 167 HH2 -0.55 0.08 -0.04 -0.04 7.19 6.64 3d79A1 GLU 168 H 0.19 0.40 -0.26 -0.55 8.60 8.39 3d79A1 GLU 168 HA 0.00 0.02 0.30 -0.75 4.29 3.85 3d79A1 GLU 168 HB2 0.10 0.12 0.14 -0.04 2.09 2.41 3d79A1 GLU 168 HB3 0.05 -0.00 0.01 -0.04 1.99 2.01 3d79A1 GLU 168 HG2 0.16 -0.04 0.00 -0.04 2.34 2.42 3d79A1 GLU 168 HG3 0.17 0.22 -0.06 -0.04 2.34 2.62 3d79A1 VAL 169 H 0.02 0.28 -0.34 -0.55 8.24 7.64 3d79A1 VAL 169 HA -0.04 0.17 0.61 -0.75 4.13 4.11 3d79A1 VAL 169 HB 0.04 -0.01 0.12 -0.04 2.12 2.23 3d79A1 VAL 169 HG13 0.09 0.01 -0.01 -0.04 0.97 1.02 3d79A1 VAL 169 HG23 0.16 0.01 -0.02 -0.04 0.95 1.06 3d79A1 THR 170 H -0.18 0.23 -0.25 -0.55 8.28 7.54 3d79A1 THR 170 HA -0.13 0.23 0.98 -0.75 4.39 4.72 3d79A1 THR 170 HB -0.14 -0.08 0.00 -0.04 4.32 4.06 3d79A1 THR 170 HG23 -0.11 -0.01 -0.14 -0.04 1.22 0.92 3d79A1 ALA 171 H -0.49 0.48 -0.02 -0.55 8.40 7.82 3d79A1 ALA 171 HA -0.59 0.10 0.35 -0.75 4.34 3.44 3d79A1 ALA 171 HB3 -1.54 -0.01 0.06 -0.04 1.41 -0.13