============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 10 0.900 28.633 30.492 140.561 -99.200 -91.000 HIS 11 0.900 30.454 34.854 141.222 -99.200 -91.000 PHE 19 1.000 42.267 36.980 131.890 -99.200 -91.000 TYR 25 0.840 48.554 47.248 125.878 -99.200 -91.000 TYR 26 0.840 50.424 42.708 127.562 -99.200 -91.000 PHE 27 1.000 49.249 37.891 123.843 -99.200 -91.000 TYR 40 0.840 44.525 31.125 129.675 -99.200 -91.000 HIS 43 0.900 37.186 23.613 132.104 -99.200 -91.000 PHE 46 1.000 39.339 32.029 138.431 -99.200 -91.000 HIS 49 0.900 46.580 22.983 136.072 -99.200 -91.000 HIS 60 0.900 28.653 53.077 137.590 -99.200 -91.000 PHE 66 1.000 43.870 40.682 134.557 -99.200 -91.000 TYR 69 0.840 46.896 37.335 145.267 -99.200 -91.000 PHE 72 1.000 54.891 30.359 151.896 -99.200 -91.000 TYR 81 0.840 56.538 37.203 140.346 -99.200 -91.000 PHE 85 1.000 44.833 45.103 130.274 -99.200 -91.000 HIS 101 0.900 42.050 43.867 147.655 -99.200 -91.000 HIS 109 0.900 46.152 35.915 153.241 -99.200 -91.000 TRP 116 1.040 55.904 44.844 140.047 -99.200 -91.000 TRP6 116 1.020 56.064 45.699 142.240 -99.200 -91.000 PHE 128 1.000 51.859 52.548 138.582 -99.200 -91.000 TYR 129 0.840 55.179 48.446 138.023 -99.200 -91.000 TYR 142 0.840 62.057 36.345 134.710 -99.200 -91.000 TYR 143 0.840 69.915 33.109 134.592 -99.200 -91.000 PHE 145 1.000 66.308 25.498 130.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9sA1 SER 2 HA -0.07 -0.06 0.22 -0.75 4.49 3.83 3i9sA1 SER 2 HB2 -0.03 -0.00 0.05 -0.04 3.95 3.93 3i9sA1 SER 2 HB3 -0.03 -0.05 0.09 -0.04 3.93 3.90 3i9sA1 VAL 3 H -0.04 0.19 0.07 -0.55 8.24 7.91 3i9sA1 VAL 3 HA -0.07 0.25 1.03 -0.75 4.13 4.59 3i9sA1 VAL 3 HB -0.04 0.00 0.10 -0.04 2.12 2.15 3i9sA1 VAL 3 HG13 -0.04 -0.02 -0.28 -0.04 0.97 0.58 3i9sA1 VAL 3 HG23 -0.05 -0.02 -0.16 -0.04 0.95 0.68 3i9sA1 GLU 4 H -0.05 0.50 0.27 -0.55 8.60 8.77 3i9sA1 GLU 4 HA -0.03 0.18 0.84 -0.75 4.29 4.53 3i9sA1 GLU 4 HB2 -0.04 0.02 0.01 -0.04 2.09 2.04 3i9sA1 GLU 4 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.90 3i9sA1 GLU 4 HG2 -0.03 0.08 -0.15 -0.04 2.34 2.19 3i9sA1 GLU 4 HG3 -0.02 0.02 0.05 -0.04 2.34 2.36 3i9sA1 ILE 5 H -0.07 0.23 0.20 -0.55 8.25 8.05 3i9sA1 ILE 5 HA -0.12 0.33 1.05 -0.75 4.18 4.69 3i9sA1 ILE 5 HB -0.42 -0.01 0.08 -0.04 1.89 1.51 3i9sA1 ILE 5 HG12 -0.06 0.01 -0.07 -0.04 1.49 1.32 3i9sA1 ILE 5 HG13 -0.07 0.12 -0.19 -0.04 1.21 1.03 3i9sA1 ILE 5 HG23 -0.41 -0.01 -0.22 -0.04 0.93 0.25 3i9sA1 ILE 5 HD13 -0.06 -0.00 -0.31 -0.04 0.88 0.46 3i9sA1 LYS 6 H -0.09 0.57 0.31 -0.55 8.42 8.65 3i9sA1 LYS 6 HA -0.07 0.16 0.75 -0.75 4.32 4.41 3i9sA1 LYS 6 HB2 -0.04 -0.02 -0.23 -0.04 1.87 1.54 3i9sA1 LYS 6 HB3 -0.03 -0.01 -0.08 -0.04 1.79 1.63 3i9sA1 LYS 6 HG2 0.02 -0.07 0.18 -0.04 1.46 1.55 3i9sA1 LYS 6 HG3 0.01 0.02 0.10 -0.04 1.46 1.55 3i9sA1 LYS 6 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 3i9sA1 LYS 6 HD3 -0.05 0.00 -0.03 -0.04 1.68 1.57 3i9sA1 LYS 6 HE2 0.01 0.06 0.06 -0.04 2.99 3.08 3i9sA1 LYS 6 HE3 0.01 -0.01 0.03 -0.04 2.99 2.97 3i9sA1 ARG 7 H 0.06 0.14 0.15 -0.55 8.46 8.25 3i9sA1 ARG 7 HA 0.11 0.19 0.87 -0.75 4.34 4.76 3i9sA1 ARG 7 HB2 0.15 0.01 0.08 -0.04 1.90 2.11 3i9sA1 ARG 7 HB3 0.10 -0.06 0.10 -0.04 1.80 1.91 3i9sA1 ARG 7 HG2 0.13 0.06 -0.21 -0.04 1.67 1.60 3i9sA1 ARG 7 HG3 0.16 0.05 0.01 -0.04 1.67 1.85 3i9sA1 ARG 7 HD2 0.14 0.03 -0.03 -0.04 3.22 3.32 3i9sA1 ARG 7 HD3 0.11 -0.06 -0.05 -0.04 3.22 3.18 3i9sA1 VAL 8 H 0.14 0.70 0.33 -0.55 8.24 8.86 3i9sA1 VAL 8 HA 0.05 0.06 0.81 -0.75 4.13 4.29 3i9sA1 VAL 8 HB 0.24 0.02 0.07 -0.04 2.12 2.41 3i9sA1 VAL 8 HG13 -0.02 0.02 -0.24 -0.04 0.97 0.69 3i9sA1 VAL 8 HG23 0.07 -0.00 -0.15 -0.04 0.95 0.83 3i9sA1 ASP 9 H 0.09 0.09 0.09 -0.55 8.40 8.12 3i9sA1 ASP 9 HA 0.20 0.28 0.70 -0.75 4.63 5.06 3i9sA1 ASP 9 HB2 0.10 -0.04 0.17 -0.04 2.71 2.90 3i9sA1 ASP 9 HB3 0.11 0.11 0.03 -0.04 2.70 2.91 3i9sA1 LYS 10 H 0.07 0.22 0.17 -0.55 8.42 8.32 3i9sA1 LYS 10 HA -0.69 0.13 0.30 -0.75 4.32 3.30 3i9sA1 LYS 10 HB2 -0.07 0.09 0.13 -0.04 1.87 1.98 3i9sA1 LYS 10 HB3 0.12 0.13 0.17 -0.04 1.79 2.17 3i9sA1 LYS 10 HG2 0.03 -0.07 0.15 -0.04 1.46 1.53 3i9sA1 LYS 10 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.35 3i9sA1 LYS 10 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 3i9sA1 LYS 10 HD3 0.04 0.12 0.05 -0.04 1.68 1.84 3i9sA1 LYS 10 HE2 0.03 0.01 0.04 -0.04 2.99 3.03 3i9sA1 LYS 10 HE3 0.00 -0.06 0.02 -0.04 2.99 2.92 3i9sA1 HIS 11 H 0.02 0.07 -0.22 -0.55 8.41 7.74 3i9sA1 HIS 11 HA -0.23 0.13 0.36 -0.75 4.63 4.13 3i9sA1 HIS 11 HB2 -0.14 0.02 0.08 -0.04 3.26 3.18 3i9sA1 HIS 11 HB3 -0.24 -0.01 0.01 -0.04 3.20 2.92 3i9sA1 HIS 11 HD2 -0.17 0.02 0.08 -0.04 6.97 6.86 3i9sA1 HIS 11 HE1 -0.14 0.00 0.00 -0.04 7.75 7.57 3i9sA1 HIS 12 H -0.13 0.41 -0.48 -0.55 8.41 7.67 3i9sA1 HIS 12 HA -0.28 0.19 0.91 -0.75 4.63 4.70 3i9sA1 HIS 12 HB2 -0.12 0.02 0.04 -0.04 3.26 3.17 3i9sA1 HIS 12 HB3 -0.13 -0.04 0.15 -0.04 3.20 3.14 3i9sA1 HIS 12 HD2 -0.12 -0.00 -0.01 -0.04 6.97 6.79 3i9sA1 HIS 12 HE1 0.12 0.02 -0.06 -0.04 7.75 7.79 3i9sA1 CYS 13 H -0.44 0.49 -0.21 -0.55 8.50 7.80 3i9sA1 CYS 13 HA -0.52 0.08 0.13 -0.75 4.58 3.52 3i9sA1 CYS 13 HB2 -0.69 -0.05 -0.07 -0.04 2.97 2.12 3i9sA1 CYS 13 HB3 -1.76 0.08 0.03 -0.04 2.97 1.28 3i9sA1 LEU 14 H -0.24 0.17 -0.34 -0.55 8.37 7.42 3i9sA1 LEU 14 HA -0.16 0.06 0.45 -0.75 4.35 3.94 3i9sA1 LEU 14 HB2 -0.14 0.06 -0.01 -0.04 1.64 1.51 3i9sA1 LEU 14 HB3 -0.09 -0.03 0.08 -0.04 1.64 1.56 3i9sA1 LEU 14 HG -0.18 0.04 0.01 -0.04 1.64 1.47 3i9sA1 LEU 14 HD13 -0.09 0.01 0.00 -0.04 0.93 0.81 3i9sA1 LEU 14 HD23 -0.12 -0.00 -0.03 -0.04 0.89 0.70 3i9sA1 ASP 15 H -0.11 0.60 -0.35 -0.55 8.40 7.99 3i9sA1 ASP 15 HA -0.04 0.03 0.47 -0.75 4.63 4.34 3i9sA1 ASP 15 HB2 -0.04 0.17 0.05 -0.04 2.71 2.85 3i9sA1 ASP 15 HB3 -0.02 -0.05 0.04 -0.04 2.70 2.63 3i9sA1 LEU 16 H -0.14 0.51 -0.47 -0.55 8.37 7.72 3i9sA1 LEU 16 HA -0.03 0.07 0.45 -0.75 4.35 4.09 3i9sA1 LEU 16 HB2 -0.30 0.29 0.06 -0.04 1.64 1.65 3i9sA1 LEU 16 HB3 -0.43 -0.09 0.00 -0.04 1.64 1.08 3i9sA1 LEU 16 HG -0.04 -0.01 -0.12 -0.04 1.64 1.42 3i9sA1 LEU 16 HD13 0.03 0.02 -0.07 -0.04 0.93 0.86 3i9sA1 LEU 16 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.73 3i9sA1 VAL 17 H -0.09 0.50 -0.34 -0.55 8.24 7.76 3i9sA1 VAL 17 HA -0.06 0.02 0.25 -0.75 4.13 3.59 3i9sA1 VAL 17 HB -0.03 0.11 0.14 -0.04 2.12 2.29 3i9sA1 VAL 17 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 3i9sA1 VAL 17 HG23 -0.07 -0.00 0.03 -0.04 0.95 0.87 3i9sA1 GLY 18 H 0.02 0.25 -0.12 -0.55 8.43 8.03 3i9sA1 GLY 18 HA2 0.06 0.03 0.40 -0.51 4.01 3.99 3i9sA1 GLY 18 HA3 0.06 0.10 0.30 -0.51 4.01 3.96 3i9sA1 ILE 19 H 0.11 0.21 -0.30 -0.55 8.25 7.72 3i9sA1 ILE 19 HA 0.19 0.04 0.31 -0.75 4.18 3.97 3i9sA1 ILE 19 HB 0.20 0.03 -0.03 -0.04 1.89 2.05 3i9sA1 ILE 19 HG12 0.53 -0.02 -0.21 -0.04 1.49 1.76 3i9sA1 ILE 19 HG13 0.49 -0.02 -0.12 -0.04 1.21 1.51 3i9sA1 ILE 19 HG23 0.20 0.04 -0.10 -0.04 0.93 1.03 3i9sA1 ILE 19 HD13 0.38 0.01 -0.12 -0.04 0.88 1.12 3i9sA1 PHE 20 H 0.27 0.52 -0.16 -0.55 8.34 8.42 3i9sA1 PHE 20 HA -0.10 0.05 0.52 -0.75 4.62 4.34 3i9sA1 PHE 20 HB2 -0.04 0.11 0.08 -0.04 3.15 3.26 3i9sA1 PHE 20 HB3 0.01 -0.05 -0.09 -0.04 3.06 2.89 3i9sA1 PHE 20 HD2 -0.12 -0.03 -0.10 -0.04 7.28 6.99 3i9sA1 PHE 20 HE2 -0.62 0.01 -0.10 -0.04 7.38 6.63 3i9sA1 PHE 20 HZ -0.26 0.05 -0.09 -0.04 7.32 6.97 3i9sA1 ILE 21 H 0.15 0.64 -0.05 -0.55 8.25 8.44 3i9sA1 ILE 21 HA 0.10 0.05 0.45 -0.75 4.18 4.02 3i9sA1 ILE 21 HB 0.08 0.20 0.18 -0.04 1.89 2.31 3i9sA1 ILE 21 HG12 0.07 0.01 -0.05 -0.04 1.49 1.49 3i9sA1 ILE 21 HG13 0.09 0.16 0.03 -0.04 1.21 1.44 3i9sA1 ILE 21 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 3i9sA1 ILE 21 HD13 0.05 -0.04 -0.04 -0.04 0.88 0.80 3i9sA1 GLU 22 H 0.09 0.42 -0.22 -0.55 8.60 8.34 3i9sA1 GLU 22 HA 0.11 0.02 0.38 -0.75 4.29 4.05 3i9sA1 GLU 22 HB2 0.15 0.03 0.11 -0.04 2.09 2.34 3i9sA1 GLU 22 HB3 0.22 0.14 0.13 -0.04 1.99 2.44 3i9sA1 GLU 22 HG2 0.51 0.03 -0.17 -0.04 2.34 2.67 3i9sA1 GLU 22 HG3 0.22 -0.01 0.07 -0.04 2.34 2.57 3i9sA1 LEU 23 H -0.20 0.49 -0.19 -0.55 8.37 7.93 3i9sA1 LEU 23 HA -0.70 -0.01 0.43 -0.75 4.35 3.32 3i9sA1 LEU 23 HB2 -1.03 0.03 0.10 -0.04 1.64 0.69 3i9sA1 LEU 23 HB3 -0.44 0.09 0.16 -0.04 1.64 1.42 3i9sA1 LEU 23 HG -0.53 -0.04 0.03 -0.04 1.64 1.05 3i9sA1 LEU 23 HD13 -0.36 -0.00 -0.07 -0.04 0.93 0.45 3i9sA1 LEU 23 HD23 -0.36 -0.00 -0.32 -0.04 0.89 0.16 3i9sA1 GLU 24 H -0.03 0.70 -0.18 -0.55 8.60 8.54 3i9sA1 GLU 24 HA 0.05 0.01 0.40 -0.75 4.29 4.00 3i9sA1 GLU 24 HB2 0.10 0.16 0.23 -0.04 2.09 2.54 3i9sA1 GLU 24 HB3 0.20 -0.16 0.03 -0.04 1.99 2.03 3i9sA1 GLU 24 HG2 0.11 0.07 0.02 -0.04 2.34 2.50 3i9sA1 GLU 24 HG3 0.13 -0.04 -0.04 -0.04 2.34 2.35 3i9sA1 ARG 25 H 0.07 0.64 -0.07 -0.55 8.46 8.55 3i9sA1 ARG 25 HA 0.08 0.11 0.49 -0.75 4.34 4.26 3i9sA1 ARG 25 HB2 0.10 0.07 0.17 -0.04 1.90 2.19 3i9sA1 ARG 25 HB3 0.07 -0.06 0.02 -0.04 1.80 1.79 3i9sA1 ARG 25 HG2 0.06 0.01 0.02 -0.04 1.67 1.72 3i9sA1 ARG 25 HG3 0.08 0.13 0.06 -0.04 1.67 1.90 3i9sA1 ARG 25 HD2 0.07 -0.03 -0.08 -0.04 3.22 3.14 3i9sA1 ARG 25 HD3 0.06 -0.03 -0.02 -0.04 3.22 3.19 3i9sA1 TYR 26 H 0.16 0.55 -0.16 -0.55 8.29 8.29 3i9sA1 TYR 26 HA -0.03 -0.01 0.37 -0.75 4.56 4.13 3i9sA1 TYR 26 HB2 0.14 -0.02 0.14 -0.04 3.06 3.28 3i9sA1 TYR 26 HB3 0.11 0.11 0.19 -0.04 2.98 3.35 3i9sA1 TYR 26 HD2 -0.44 0.01 -0.08 -0.04 7.15 6.60 3i9sA1 TYR 26 HE2 -0.34 -0.02 0.01 -0.04 6.85 6.46 3i9sA1 TYR 27 H 0.00 0.46 -0.17 -0.55 8.29 8.03 3i9sA1 TYR 27 HA -0.23 0.09 0.50 -0.75 4.56 4.16 3i9sA1 TYR 27 HB2 -1.07 0.13 0.12 -0.04 3.06 2.20 3i9sA1 TYR 27 HB3 -1.12 -0.05 0.00 -0.04 2.98 1.77 3i9sA1 TYR 27 HD2 -0.07 0.11 0.07 -0.04 7.15 7.21 3i9sA1 TYR 27 HE2 0.07 -0.04 0.02 -0.04 6.85 6.86 3i9sA1 PHE 28 H -0.11 0.41 -0.12 -0.55 8.34 7.96 3i9sA1 PHE 28 HA 0.04 0.19 0.93 -0.75 4.62 5.03 3i9sA1 PHE 28 HB2 0.04 0.06 -0.26 -0.04 3.15 2.95 3i9sA1 PHE 28 HB3 0.03 -0.07 -0.04 -0.04 3.06 2.93 3i9sA1 PHE 28 HD2 0.05 0.03 -0.09 -0.04 7.28 7.23 3i9sA1 PHE 28 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.26 3i9sA1 PHE 28 HZ -0.07 -0.01 -0.06 -0.04 7.32 7.15 3i9sA1 GLY 29 H 0.03 0.43 0.00 -0.55 8.43 8.35 3i9sA1 GLY 29 HA2 0.02 0.16 0.41 -0.51 4.01 4.09 3i9sA1 GLY 29 HA3 0.03 -0.05 0.39 -0.51 4.01 3.86 3i9sA1 ASP 30 H 0.04 0.14 0.25 -0.55 8.40 8.28 3i9sA1 ASP 30 HA 0.04 0.05 0.39 -0.75 4.63 4.36 3i9sA1 ASP 30 HB2 0.03 0.03 0.11 -0.04 2.71 2.83 3i9sA1 ASP 30 HB3 0.02 0.00 0.12 -0.04 2.70 2.80 3i9sA1 LYS 31 H 0.08 0.48 -0.26 -0.55 8.42 8.17 3i9sA1 LYS 31 HA 0.03 0.09 0.55 -0.75 4.32 4.23 3i9sA1 LYS 31 HB2 0.08 0.15 0.08 -0.04 1.87 2.15 3i9sA1 LYS 31 HB3 -0.02 -0.06 0.14 -0.04 1.79 1.81 3i9sA1 LYS 31 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.40 3i9sA1 LYS 31 HG3 0.04 -0.04 0.01 -0.04 1.46 1.42 3i9sA1 LYS 31 HD2 -0.02 -0.03 0.02 -0.04 1.69 1.63 3i9sA1 LYS 31 HD3 0.01 -0.04 0.01 -0.04 1.68 1.62 3i9sA1 LYS 31 HE2 0.06 0.01 0.04 -0.04 2.99 3.06 3i9sA1 LYS 31 HE3 0.07 0.05 0.05 -0.04 2.99 3.13 3i9sA1 ALA 32 H 0.09 0.32 -0.76 -0.55 8.40 7.50 3i9sA1 ALA 32 HA 0.20 -0.02 0.30 -0.75 4.34 4.06 3i9sA1 ALA 32 HB3 0.11 0.01 -0.13 -0.04 1.41 1.35 3i9sA1 ALA 33 H 0.09 0.06 0.11 -0.55 8.40 8.11 3i9sA1 ALA 33 HA 0.01 0.08 0.47 -0.75 4.34 4.15 3i9sA1 ALA 33 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 3i9sA1 SER 34 H 0.02 0.08 0.16 -0.55 8.46 8.16 3i9sA1 SER 34 HA 0.03 0.21 0.54 -0.75 4.49 4.52 3i9sA1 SER 34 HB2 0.02 -0.02 0.16 -0.04 3.95 4.07 3i9sA1 SER 34 HB3 0.02 0.16 0.15 -0.04 3.93 4.21 3i9sA1 GLU 35 H 0.03 0.21 0.16 -0.55 8.60 8.45 3i9sA1 GLU 35 HA 0.04 0.12 0.33 -0.75 4.29 4.03 3i9sA1 GLU 35 HB2 0.03 0.08 0.09 -0.04 2.09 2.25 3i9sA1 GLU 35 HB3 0.02 -0.00 0.16 -0.04 1.99 2.13 3i9sA1 GLU 35 HG2 0.01 -0.00 -0.36 -0.04 2.34 1.95 3i9sA1 GLU 35 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.28 3i9sA1 GLN 36 H 0.02 0.09 -0.10 -0.55 8.47 7.94 3i9sA1 GLN 36 HA 0.02 0.13 0.55 -0.75 4.36 4.31 3i9sA1 GLN 36 HB2 0.02 -0.03 0.07 -0.04 2.15 2.17 3i9sA1 GLN 36 HB3 0.02 0.07 -0.04 -0.04 2.02 2.03 3i9sA1 GLN 36 HG2 0.01 -0.05 0.01 -0.04 2.40 2.33 3i9sA1 GLN 36 HG3 0.01 0.06 0.01 -0.04 2.39 2.43 3i9sA1 GLN 36 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 3i9sA1 GLN 36 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 3i9sA1 ASP 37 H 0.03 0.05 -0.21 -0.55 8.40 7.71 3i9sA1 ASP 37 HA 0.04 0.08 0.45 -0.75 4.63 4.45 3i9sA1 ASP 37 HB2 0.02 0.22 0.08 -0.04 2.71 3.00 3i9sA1 ASP 37 HB3 -0.00 0.04 -0.08 -0.04 2.70 2.63 3i9sA1 LEU 38 H 0.05 0.44 -0.33 -0.55 8.37 7.99 3i9sA1 LEU 38 HA 0.16 0.04 0.24 -0.75 4.35 4.03 3i9sA1 LEU 38 HB2 0.07 0.07 0.05 -0.04 1.64 1.79 3i9sA1 LEU 38 HB3 0.11 -0.03 -0.06 -0.04 1.64 1.62 3i9sA1 LEU 38 HG 0.07 0.00 -0.15 -0.04 1.64 1.52 3i9sA1 LEU 38 HD13 0.12 -0.01 -0.23 -0.04 0.93 0.76 3i9sA1 LEU 38 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 3i9sA1 ALA 39 H 0.03 0.47 -0.13 -0.55 8.40 8.22 3i9sA1 ALA 39 HA -0.04 0.01 0.44 -0.75 4.34 4.00 3i9sA1 ALA 39 HB3 -0.01 0.02 0.12 -0.04 1.41 1.51 3i9sA1 ASN 40 H 0.07 0.51 -0.24 -0.55 8.53 8.32 3i9sA1 ASN 40 HA 0.17 0.03 0.41 -0.75 4.76 4.62 3i9sA1 ASN 40 HB2 0.09 0.03 0.11 -0.04 2.88 3.06 3i9sA1 ASN 40 HB3 0.11 0.10 0.15 -0.04 2.79 3.12 3i9sA1 ASN 40 HD21 0.08 0.01 -0.12 -0.04 7.03 6.95 3i9sA1 ASN 40 HD22 0.16 0.04 -0.36 -0.04 7.74 7.53 3i9sA1 TYR 41 H 0.21 0.67 -0.01 -0.55 8.29 8.61 3i9sA1 TYR 41 HA 0.07 0.01 0.39 -0.75 4.56 4.27 3i9sA1 TYR 41 HB2 0.06 0.05 0.07 -0.04 3.06 3.20 3i9sA1 TYR 41 HB3 0.04 0.09 0.12 -0.04 2.98 3.20 3i9sA1 TYR 41 HD2 0.12 0.00 -0.04 -0.04 7.15 7.19 3i9sA1 TYR 41 HE2 0.18 0.02 -0.06 -0.04 6.85 6.95 3i9sA1 LEU 42 H 0.05 0.70 -0.25 -0.55 8.37 8.32 3i9sA1 LEU 42 HA -0.16 -0.04 0.43 -0.75 4.35 3.83 3i9sA1 LEU 42 HB2 -0.12 0.09 0.12 -0.04 1.64 1.68 3i9sA1 LEU 42 HB3 -0.16 -0.03 -0.11 -0.04 1.64 1.30 3i9sA1 LEU 42 HG -0.27 0.05 -0.02 -0.04 1.64 1.35 3i9sA1 LEU 42 HD13 -0.38 0.02 -0.21 -0.04 0.93 0.32 3i9sA1 LEU 42 HD23 -0.73 -0.01 -0.06 -0.04 0.89 0.05 3i9sA1 SER 43 H -0.09 0.59 -0.05 -0.55 8.46 8.37 3i9sA1 SER 43 HA -0.21 0.03 0.31 -0.75 4.49 3.87 3i9sA1 SER 43 HB2 -0.46 0.03 0.08 -0.04 3.95 3.56 3i9sA1 SER 43 HB3 -0.51 -0.03 0.03 -0.04 3.93 3.38 3i9sA1 HIS 44 H -0.00 0.50 -0.19 -0.55 8.41 8.17 3i9sA1 HIS 44 HA 0.02 0.24 0.85 -0.75 4.63 4.99 3i9sA1 HIS 44 HB2 0.05 0.03 -0.04 -0.04 3.26 3.26 3i9sA1 HIS 44 HB3 0.05 -0.04 0.10 -0.04 3.20 3.26 3i9sA1 HIS 44 HD2 0.02 0.02 0.03 -0.04 6.97 6.99 3i9sA1 HIS 44 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 3i9sA1 GLN 45 H -0.04 0.29 -0.13 -0.55 8.47 8.05 3i9sA1 GLN 45 HA -0.03 0.16 0.87 -0.75 4.36 4.61 3i9sA1 GLN 45 HB2 -0.22 0.20 0.26 -0.04 2.15 2.35 3i9sA1 GLN 45 HB3 -0.09 -0.02 0.00 -0.04 2.02 1.87 3i9sA1 GLN 45 HG2 0.16 0.08 -0.35 -0.04 2.40 2.25 3i9sA1 GLN 45 HG3 0.24 -0.07 -0.06 -0.04 2.39 2.46 3i9sA1 GLN 45 HE21 0.20 -0.01 -0.02 -0.04 6.97 7.10 3i9sA1 GLN 45 HE22 0.36 -0.03 -0.02 -0.04 7.69 7.95 3i9sA1 VAL 46 H -0.33 0.50 0.24 -0.55 8.24 8.11 3i9sA1 VAL 46 HA -0.29 0.03 0.39 -0.75 4.13 3.51 3i9sA1 VAL 46 HB -0.15 0.06 0.16 -0.04 2.12 2.15 3i9sA1 VAL 46 HG13 -0.38 0.00 -0.09 -0.04 0.97 0.47 3i9sA1 VAL 46 HG23 -0.54 0.01 -0.05 -0.04 0.95 0.33 3i9sA1 PHE 47 H 0.03 0.35 -0.17 -0.55 8.34 8.00 3i9sA1 PHE 47 HA -0.12 0.26 0.84 -0.75 4.62 4.84 3i9sA1 PHE 47 HB2 -0.16 0.13 0.14 -0.04 3.15 3.22 3i9sA1 PHE 47 HB3 -0.11 -0.09 0.22 -0.04 3.06 3.04 3i9sA1 PHE 47 HD2 -0.13 0.05 -0.03 -0.04 7.28 7.13 3i9sA1 PHE 47 HE2 -0.12 0.08 -0.09 -0.04 7.38 7.20 3i9sA1 PHE 47 HZ -0.07 -0.03 -0.12 -0.04 7.32 7.07 3i9sA1 SER 48 H -0.19 0.41 -0.63 -0.55 8.46 7.50 3i9sA1 SER 48 HA -0.03 0.16 0.69 -0.75 4.49 4.55 3i9sA1 SER 48 HB2 -0.11 -0.14 0.13 -0.04 3.95 3.80 3i9sA1 SER 48 HB3 -0.15 0.14 -0.31 -0.04 3.93 3.58 3i9sA1 GLU 49 H 0.01 0.11 0.15 -0.55 8.60 8.32 3i9sA1 GLU 49 HA -0.01 0.19 0.59 -0.75 4.29 4.30 3i9sA1 GLU 49 HB2 0.07 -0.06 0.14 -0.04 2.09 2.20 3i9sA1 GLU 49 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 3i9sA1 GLU 49 HG2 0.02 0.00 0.03 -0.04 2.34 2.36 3i9sA1 GLU 49 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 3i9sA1 HIS 50 H -0.10 0.00 -0.12 -0.55 8.41 7.65 3i9sA1 HIS 50 HA -0.00 0.23 0.73 -0.75 4.63 4.83 3i9sA1 HIS 50 HB2 0.00 0.02 0.12 -0.04 3.26 3.37 3i9sA1 HIS 50 HB3 0.01 -0.04 0.04 -0.04 3.20 3.17 3i9sA1 HIS 50 HD2 0.01 -0.01 -0.14 -0.04 6.97 6.78 3i9sA1 HIS 50 HE1 0.03 0.10 0.09 -0.04 7.75 7.93 3i9sA1 SER 51 H -0.27 0.17 -0.56 -0.55 8.46 7.26 3i9sA1 SER 51 HA -0.13 -0.03 0.61 -0.75 4.49 4.18 3i9sA1 SER 51 HB2 -0.29 0.10 0.10 -0.04 3.95 3.82 3i9sA1 SER 51 HB3 -0.22 0.17 0.08 -0.04 3.93 3.92 3i9sA1 GLY 52 H -0.04 0.07 0.18 -0.55 8.43 8.09 3i9sA1 GLY 52 HA2 -0.04 0.16 0.65 -0.51 4.01 4.28 3i9sA1 GLY 52 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 3i9sA1 VAL 53 H -0.13 -0.01 -0.11 -0.55 8.24 7.44 3i9sA1 VAL 53 HA -0.19 0.39 0.95 -0.75 4.13 4.52 3i9sA1 VAL 53 HB -0.13 0.08 0.12 -0.04 2.12 2.15 3i9sA1 VAL 53 HG13 -0.00 -0.03 -0.16 -0.04 0.97 0.73 3i9sA1 VAL 53 HG23 -0.17 -0.05 -0.06 -0.04 0.95 0.64 3i9sA1 LYS 54 H -0.60 0.59 0.42 -0.55 8.42 8.28 3i9sA1 LYS 54 HA -0.27 0.19 0.78 -0.75 4.32 4.27 3i9sA1 LYS 54 HB2 -0.80 0.02 0.07 -0.04 1.87 1.12 3i9sA1 LYS 54 HB3 -0.09 -0.09 0.10 -0.04 1.79 1.67 3i9sA1 LYS 54 HG2 -0.10 -0.02 0.05 -0.04 1.46 1.35 3i9sA1 LYS 54 HG3 -0.23 0.09 -0.19 -0.04 1.46 1.08 3i9sA1 LYS 54 HD2 -0.16 0.05 -0.04 -0.04 1.69 1.49 3i9sA1 LYS 54 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 3i9sA1 LYS 54 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 3i9sA1 LYS 54 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 3i9sA1 VAL 55 H -0.01 0.24 0.20 -0.55 8.24 8.12 3i9sA1 VAL 55 HA 0.14 0.35 1.24 -0.75 4.13 5.10 3i9sA1 VAL 55 HB 0.16 -0.04 0.11 -0.04 2.12 2.32 3i9sA1 VAL 55 HG13 0.21 -0.01 -0.12 -0.04 0.97 1.01 3i9sA1 VAL 55 HG23 -0.19 0.01 -0.22 -0.04 0.95 0.51 3i9sA1 ILE 56 H 0.23 0.60 0.36 -0.55 8.25 8.90 3i9sA1 ILE 56 HA 0.11 0.19 1.09 -0.75 4.18 4.82 3i9sA1 ILE 56 HB -0.04 -0.00 -0.09 -0.04 1.89 1.71 3i9sA1 ILE 56 HG12 0.16 0.10 0.05 -0.04 1.49 1.76 3i9sA1 ILE 56 HG13 0.08 -0.15 -0.08 -0.04 1.21 1.01 3i9sA1 ILE 56 HG23 0.24 -0.01 -0.20 -0.04 0.93 0.92 3i9sA1 ILE 56 HD13 0.04 0.01 -0.11 -0.04 0.88 0.78 3i9sA1 ALA 57 H 0.02 0.68 0.35 -0.55 8.40 8.90 3i9sA1 ALA 57 HA 0.14 0.20 1.14 -0.75 4.34 5.06 3i9sA1 ALA 57 HB3 0.09 -0.01 -0.06 -0.04 1.41 1.39 3i9sA1 ALA 58 H 0.06 0.64 0.33 -0.55 8.40 8.88 3i9sA1 ALA 58 HA -0.03 0.35 0.96 -0.75 4.34 4.86 3i9sA1 ALA 58 HB3 -0.02 -0.03 -0.01 -0.04 1.41 1.31 3i9sA1 VAL 59 H -0.03 0.84 0.33 -0.55 8.24 8.83 3i9sA1 VAL 59 HA -0.00 0.28 1.17 -0.75 4.13 4.83 3i9sA1 VAL 59 HB -0.03 0.00 0.07 -0.04 2.12 2.12 3i9sA1 VAL 59 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.62 3i9sA1 VAL 59 HG23 -0.01 0.02 -0.32 -0.04 0.95 0.60 3i9sA1 GLU 60 H -0.01 0.61 0.22 -0.55 8.60 8.88 3i9sA1 GLU 60 HA -0.16 0.22 0.91 -0.75 4.29 4.51 3i9sA1 GLU 60 HB2 -0.08 0.01 -0.07 -0.04 2.09 1.91 3i9sA1 GLU 60 HB3 -0.03 -0.02 0.09 -0.04 1.99 1.98 3i9sA1 GLU 60 HG2 -0.24 -0.02 -0.21 -0.04 2.34 1.83 3i9sA1 GLU 60 HG3 -0.29 0.16 0.03 -0.04 2.34 2.19 3i9sA1 HIS 61 H -0.25 0.24 0.14 -0.55 8.41 7.99 3i9sA1 HIS 61 HA -0.00 0.05 0.35 -0.75 4.63 4.27 3i9sA1 HIS 61 HB2 0.00 0.15 0.07 -0.04 3.26 3.44 3i9sA1 HIS 61 HB3 0.00 0.00 0.21 -0.04 3.20 3.37 3i9sA1 HIS 61 HD2 -0.00 -0.00 0.06 -0.04 6.97 6.98 3i9sA1 HIS 61 HE1 -0.00 0.01 -0.02 -0.04 7.75 7.70 3i9sA1 ASP 62 H 0.02 0.08 -0.17 -0.55 8.40 7.78 3i9sA1 ASP 62 HA 0.01 -0.00 0.21 -0.75 4.63 4.10 3i9sA1 ASP 62 HB2 0.04 -0.06 -0.20 -0.04 2.71 2.44 3i9sA1 ASP 62 HB3 0.04 0.20 -0.01 -0.04 2.70 2.88 3i9sA1 LYS 63 H 0.04 0.28 -0.76 -0.55 8.42 7.43 3i9sA1 LYS 63 HA 0.03 0.16 0.97 -0.75 4.32 4.73 3i9sA1 LYS 63 HB2 0.05 0.11 0.02 -0.04 1.87 2.01 3i9sA1 LYS 63 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.76 3i9sA1 LYS 63 HG2 0.04 -0.02 -0.04 -0.04 1.46 1.40 3i9sA1 LYS 63 HG3 0.05 0.21 -0.12 -0.04 1.46 1.57 3i9sA1 LYS 63 HD2 0.05 0.02 -0.01 -0.04 1.69 1.70 3i9sA1 LYS 63 HD3 0.04 -0.06 -0.01 -0.04 1.68 1.61 3i9sA1 LYS 63 HE2 0.02 -0.04 -0.00 -0.04 2.99 2.94 3i9sA1 LYS 63 HE3 0.03 0.07 0.02 -0.04 2.99 3.07 3i9sA1 VAL 64 H 0.05 0.14 0.12 -0.55 8.24 8.00 3i9sA1 VAL 64 HA 0.05 0.24 0.76 -0.75 4.13 4.42 3i9sA1 VAL 64 HB 0.09 -0.09 0.14 -0.04 2.12 2.22 3i9sA1 VAL 64 HG13 0.15 -0.00 -0.14 -0.04 0.97 0.94 3i9sA1 VAL 64 HG23 0.04 0.03 -0.08 -0.04 0.95 0.90 3i9sA1 LEU 65 H 0.04 0.76 0.42 -0.55 8.37 9.05 3i9sA1 LEU 65 HA 0.04 0.10 0.74 -0.75 4.35 4.48 3i9sA1 LEU 65 HB2 -0.00 0.05 0.02 -0.04 1.64 1.66 3i9sA1 LEU 65 HB3 -0.02 -0.08 0.06 -0.04 1.64 1.56 3i9sA1 LEU 65 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 3i9sA1 LEU 65 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 3i9sA1 LEU 65 HD23 0.02 0.01 -0.21 -0.04 0.89 0.68 3i9sA1 GLY 66 H 0.09 0.30 0.27 -0.55 8.43 8.55 3i9sA1 GLY 66 HA2 0.16 0.09 0.54 -0.51 4.01 4.29 3i9sA1 GLY 66 HA3 -0.00 0.04 0.48 -0.51 4.01 4.02 3i9sA1 PHE 67 H 0.01 0.53 0.38 -0.55 8.34 8.71 3i9sA1 PHE 67 HA 0.06 0.20 0.92 -0.75 4.62 5.05 3i9sA1 PHE 67 HB2 0.15 0.19 0.15 -0.04 3.15 3.59 3i9sA1 PHE 67 HB3 0.16 -0.11 -0.18 -0.04 3.06 2.88 3i9sA1 PHE 67 HD2 0.18 0.02 -0.23 -0.04 7.28 7.20 3i9sA1 PHE 67 HE2 -0.17 0.01 -0.16 -0.04 7.38 7.02 3i9sA1 PHE 67 HZ -0.50 0.00 -0.13 -0.04 7.32 6.65 3i9sA1 ALA 68 H 0.20 0.56 0.37 -0.55 8.40 8.99 3i9sA1 ALA 68 HA -0.18 0.26 0.69 -0.75 4.34 4.36 3i9sA1 ALA 68 HB3 -0.02 0.00 0.10 -0.04 1.41 1.45 3i9sA1 THR 69 H 0.10 0.41 0.35 -0.55 8.28 8.60 3i9sA1 THR 69 HA 0.18 0.32 1.20 -0.75 4.39 5.33 3i9sA1 THR 69 HB 0.06 0.08 0.12 -0.04 4.32 4.54 3i9sA1 THR 69 HG23 0.31 -0.04 -0.10 -0.04 1.22 1.36 3i9sA1 TYR 70 H -0.10 0.46 0.38 -0.55 8.29 8.48 3i9sA1 TYR 70 HA 0.06 0.44 0.88 -0.75 4.56 5.18 3i9sA1 TYR 70 HB2 0.01 0.16 0.06 -0.04 3.06 3.25 3i9sA1 TYR 70 HB3 -0.00 -0.08 -0.33 -0.04 2.98 2.52 3i9sA1 TYR 70 HD2 0.01 0.08 -0.28 -0.04 7.15 6.92 3i9sA1 TYR 70 HE2 -0.03 -0.03 -0.22 -0.04 6.85 6.53 3i9sA1 THR 71 H 0.21 0.84 0.38 -0.55 8.28 9.16 3i9sA1 THR 71 HA -0.12 0.11 0.80 -0.75 4.39 4.43 3i9sA1 THR 71 HB -0.00 -0.11 -0.20 -0.04 4.32 3.96 3i9sA1 THR 71 HG23 0.12 0.02 -0.03 -0.04 1.22 1.29 3i9sA1 ILE 72 H 0.04 0.20 0.10 -0.55 8.25 8.05 3i9sA1 ILE 72 HA 0.02 0.41 0.63 -0.75 4.18 4.48 3i9sA1 ILE 72 HB 0.11 -0.03 0.09 -0.04 1.89 2.02 3i9sA1 ILE 72 HG12 0.08 0.07 -0.16 -0.04 1.49 1.43 3i9sA1 ILE 72 HG13 0.17 -0.09 -0.36 -0.04 1.21 0.89 3i9sA1 ILE 72 HG23 -0.17 0.00 0.02 -0.04 0.93 0.75 3i9sA1 ILE 72 HD13 0.05 0.00 -0.09 -0.04 0.88 0.80 3i9sA1 PHE 74 HA 0.02 -0.11 0.17 -0.75 4.62 3.95 3i9sA1 PHE 74 HB2 0.02 -0.01 0.05 -0.04 3.15 3.17 3i9sA1 PHE 74 HB3 0.02 -0.06 0.03 -0.04 3.06 3.00 3i9sA1 PHE 74 HD2 0.03 0.03 -0.14 -0.04 7.28 7.16 3i9sA1 PHE 74 HE2 0.04 0.03 -0.21 -0.04 7.38 7.20 3i9sA1 PHE 74 HZ 0.06 0.07 -0.05 -0.04 7.32 7.35 3i9sA1 PRO 75 HA 0.28 0.09 0.37 -0.51 4.44 4.67 3i9sA1 PRO 75 HB2 0.08 0.00 0.00 -0.04 2.28 2.33 3i9sA1 PRO 75 HB3 0.10 0.00 0.10 -0.04 2.02 2.18 3i9sA1 PRO 75 HG2 0.05 -0.00 0.00 -0.04 2.03 2.03 3i9sA1 PRO 75 HG3 0.05 -0.02 0.06 -0.04 2.03 2.07 3i9sA1 PRO 75 HD2 0.05 0.09 0.44 -0.04 3.68 4.23 3i9sA1 PRO 75 HD3 0.08 0.06 0.08 -0.04 3.65 3.83 3i9sA1 ALA 76 H 0.11 0.28 0.24 -0.55 8.40 8.48 3i9sA1 ALA 76 HA 0.02 0.09 0.63 -0.75 4.34 4.33 3i9sA1 ALA 76 HB3 -0.03 0.10 -0.16 -0.04 1.41 1.28 3i9sA1 PRO 77 HA 0.03 -0.01 0.36 -0.51 4.44 4.31 3i9sA1 PRO 77 HB2 0.01 0.06 -0.06 -0.04 2.28 2.26 3i9sA1 PRO 77 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 3i9sA1 PRO 77 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 3i9sA1 PRO 77 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 3i9sA1 PRO 77 HD2 0.00 0.14 0.10 -0.04 3.68 3.88 3i9sA1 PRO 77 HD3 0.01 0.15 0.19 -0.04 3.65 3.96 3i9sA1 LYS 78 H 0.02 0.08 0.17 -0.55 8.42 8.14 3i9sA1 LYS 78 HA 0.02 -0.01 0.33 -0.75 4.32 3.91 3i9sA1 LYS 78 HB2 0.02 0.17 -0.23 -0.04 1.87 1.79 3i9sA1 LYS 78 HB3 0.02 0.03 0.13 -0.04 1.79 1.93 3i9sA1 LYS 78 HG2 0.02 -0.00 0.03 -0.04 1.46 1.46 3i9sA1 LYS 78 HG3 0.02 -0.11 -0.09 -0.04 1.46 1.23 3i9sA1 LYS 78 HD2 0.01 0.05 -0.11 -0.04 1.69 1.60 3i9sA1 LYS 78 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 3i9sA1 LYS 78 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 3i9sA1 LYS 78 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 3i9sA1 LEU 79 H 0.05 0.03 -0.13 -0.55 8.37 7.77 3i9sA1 LEU 79 HA 0.07 -0.01 0.32 -0.75 4.35 3.98 3i9sA1 LEU 79 HB2 0.04 0.14 -0.06 -0.04 1.64 1.72 3i9sA1 LEU 79 HB3 0.05 -0.00 0.19 -0.04 1.64 1.83 3i9sA1 LEU 79 HG 0.03 -0.13 -0.08 -0.04 1.64 1.42 3i9sA1 LEU 79 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 3i9sA1 LEU 79 HD23 0.03 0.00 0.04 -0.04 0.89 0.93 3i9sA1 SER 80 H 0.09 0.24 -0.18 -0.55 8.46 8.07 3i9sA1 SER 80 HA 0.16 0.18 0.90 -0.75 4.49 4.98 3i9sA1 SER 80 HB2 0.05 0.17 0.24 -0.04 3.95 4.37 3i9sA1 SER 80 HB3 0.06 0.06 -0.18 -0.04 3.93 3.83 3i9sA1 GLY 81 H 0.05 0.62 0.37 -0.55 8.43 8.92 3i9sA1 GLY 81 HA2 -0.84 0.11 0.75 -0.51 4.01 3.52 3i9sA1 GLY 81 HA3 -0.40 0.09 0.34 -0.51 4.01 3.53 3i9sA1 GLN 82 H -0.38 0.30 0.14 -0.55 8.47 7.98 3i9sA1 GLN 82 HA -0.04 0.15 0.78 -0.75 4.36 4.49 3i9sA1 GLN 82 HB2 -0.05 -0.01 -0.03 -0.04 2.15 2.01 3i9sA1 GLN 82 HB3 -0.07 0.08 0.10 -0.04 2.02 2.09 3i9sA1 GLN 82 HG2 0.06 0.06 -0.04 -0.04 2.40 2.44 3i9sA1 GLN 82 HG3 0.02 -0.07 -0.02 -0.04 2.39 2.28 3i9sA1 GLN 82 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.89 3i9sA1 GLN 82 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 3i9sA1 TYR 84 HA 0.13 0.08 0.21 -0.75 4.56 4.22 3i9sA1 TYR 84 HB2 0.05 -0.02 -0.25 -0.04 3.06 2.80 3i9sA1 TYR 84 HB3 0.07 -0.03 0.08 -0.04 2.98 3.06 3i9sA1 TYR 84 HD2 0.08 -0.02 -0.25 -0.04 7.15 6.93 3i9sA1 TYR 84 HE2 0.11 -0.03 -0.12 -0.04 6.85 6.78 3i9sA1 LYS 86 HA 0.25 -0.10 0.24 -0.75 4.32 3.96 3i9sA1 LYS 86 HB2 0.22 0.03 -0.05 -0.04 1.87 2.03 3i9sA1 LYS 86 HB3 0.13 -0.05 0.10 -0.04 1.79 1.93 3i9sA1 LYS 86 HG2 0.13 -0.03 -0.07 -0.04 1.46 1.45 3i9sA1 LYS 86 HG3 0.12 -0.04 -0.28 -0.04 1.46 1.21 3i9sA1 LYS 86 HD2 0.24 -0.01 0.04 -0.04 1.69 1.91 3i9sA1 LYS 86 HD3 0.22 0.03 -0.04 -0.04 1.68 1.85 3i9sA1 LYS 86 HE2 0.15 -0.01 -0.03 -0.04 2.99 3.06 3i9sA1 LYS 86 HE3 0.13 -0.01 -0.05 -0.04 2.99 3.02 3i9sA1 ASP 87 H 0.05 0.32 0.31 -0.55 8.40 8.53 3i9sA1 ASP 87 HA -0.00 0.14 0.93 -0.75 4.63 4.95 3i9sA1 ASP 87 HB2 0.06 -0.05 0.01 -0.04 2.71 2.70 3i9sA1 ASP 87 HB3 -0.14 -0.03 -0.10 -0.04 2.70 2.39 3i9sA1 LEU 88 H -0.05 0.24 0.21 -0.55 8.37 8.22 3i9sA1 LEU 88 HA -0.24 0.24 0.91 -0.75 4.35 4.50 3i9sA1 LEU 88 HB2 -0.15 0.10 0.01 -0.04 1.64 1.57 3i9sA1 LEU 88 HB3 -0.03 -0.04 0.12 -0.04 1.64 1.65 3i9sA1 LEU 88 HG -0.15 -0.11 -0.23 -0.04 1.64 1.11 3i9sA1 LEU 88 HD13 -0.14 0.02 0.01 -0.04 0.93 0.78 3i9sA1 LEU 88 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 3i9sA1 PHE 89 H -0.35 0.62 0.27 -0.55 8.34 8.33 3i9sA1 PHE 89 HA -0.24 0.13 0.89 -0.75 4.62 4.64 3i9sA1 PHE 89 HB2 -0.39 0.06 -0.22 -0.04 3.15 2.57 3i9sA1 PHE 89 HB3 -0.69 -0.04 0.03 -0.04 3.06 2.32 3i9sA1 PHE 89 HD2 0.01 -0.01 -0.11 -0.04 7.28 7.13 3i9sA1 PHE 89 HE2 -0.21 -0.02 -0.09 -0.04 7.38 7.01 3i9sA1 PHE 89 HZ -0.06 -0.02 -0.21 -0.04 7.32 6.99 3i9sA1 VAL 90 H -0.83 0.23 0.13 -0.55 8.24 7.22 3i9sA1 VAL 90 HA -0.26 0.21 1.16 -0.75 4.13 4.49 3i9sA1 VAL 90 HB -0.38 -0.02 0.06 -0.04 2.12 1.75 3i9sA1 VAL 90 HG13 -0.20 0.03 -0.15 -0.04 0.97 0.61 3i9sA1 VAL 90 HG23 -0.22 -0.04 -0.24 -0.04 0.95 0.40 3i9sA1 SER 91 H -0.12 0.83 0.33 -0.55 8.46 8.95 3i9sA1 SER 91 HA -0.12 0.02 0.45 -0.75 4.49 4.09 3i9sA1 SER 91 HB2 0.09 0.09 0.10 -0.04 3.95 4.19 3i9sA1 SER 91 HB3 -0.01 0.07 0.22 -0.04 3.93 4.17 3i9sA1 SER 92 H -0.06 0.18 0.23 -0.55 8.46 8.26 3i9sA1 SER 92 HA -0.11 0.09 0.50 -0.75 4.49 4.21 3i9sA1 SER 92 HB2 -0.02 0.04 0.13 -0.04 3.95 4.07 3i9sA1 SER 92 HB3 -0.01 0.04 0.18 -0.04 3.93 4.11 3i9sA1 SER 93 H -0.02 0.01 -0.41 -0.55 8.46 7.50 3i9sA1 SER 93 HA -0.01 0.17 0.52 -0.75 4.49 4.42 3i9sA1 SER 93 HB2 0.01 0.05 0.10 -0.04 3.95 4.07 3i9sA1 SER 93 HB3 0.02 -0.04 0.05 -0.04 3.93 3.91 3i9sA1 ALA 94 H -0.06 0.54 -0.36 -0.55 8.40 7.97 3i9sA1 ALA 94 HA -0.03 0.23 0.78 -0.75 4.34 4.57 3i9sA1 ALA 94 HB3 -0.05 0.00 0.06 -0.04 1.41 1.38 3i9sA1 ARG 95 H -0.07 0.22 -0.28 -0.55 8.46 7.78 3i9sA1 ARG 95 HA -0.11 -0.11 0.38 -0.75 4.34 3.73 3i9sA1 ARG 95 HB2 -0.11 0.02 0.13 -0.04 1.90 1.90 3i9sA1 ARG 95 HB3 -0.06 0.15 0.12 -0.04 1.80 1.96 3i9sA1 ARG 95 HG2 -0.07 0.04 -0.28 -0.04 1.67 1.31 3i9sA1 ARG 95 HG3 -0.11 -0.08 0.04 -0.04 1.67 1.48 3i9sA1 ARG 95 HD2 -0.07 -0.00 0.04 -0.04 3.22 3.15 3i9sA1 ARG 95 HD3 -0.05 0.04 -0.01 -0.04 3.22 3.16 3i9sA1 GLY 96 H -0.09 0.02 0.21 -0.55 8.43 8.03 3i9sA1 GLY 96 HA2 -0.05 0.00 0.35 -0.51 4.01 3.80 3i9sA1 GLY 96 HA3 -0.04 0.23 0.64 -0.51 4.01 4.33 3i9sA1 LYS 97 H -0.06 0.17 -0.06 -0.55 8.42 7.91 3i9sA1 LYS 97 HA -0.03 0.28 0.85 -0.75 4.32 4.66 3i9sA1 LYS 97 HB2 -0.04 0.00 0.03 -0.04 1.87 1.82 3i9sA1 LYS 97 HB3 -0.03 -0.00 0.10 -0.04 1.79 1.82 3i9sA1 LYS 97 HG2 -0.02 0.02 -0.18 -0.04 1.46 1.24 3i9sA1 LYS 97 HG3 -0.03 0.13 -0.32 -0.04 1.46 1.19 3i9sA1 LYS 97 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.55 3i9sA1 LYS 97 HD3 -0.02 -0.02 -0.04 -0.04 1.68 1.56 3i9sA1 LYS 97 HE2 -0.01 0.01 -0.08 -0.04 2.99 2.87 3i9sA1 LYS 97 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 3i9sA1 GLY 98 H -0.06 -0.02 -0.11 -0.55 8.43 7.70 3i9sA1 GLY 98 HA2 -0.04 -0.02 0.27 -0.51 4.01 3.71 3i9sA1 GLY 98 HA3 -0.01 0.20 0.37 -0.51 4.01 4.06 3i9sA1 ILE 99 H -0.08 0.06 -0.21 -0.55 8.25 7.47 3i9sA1 ILE 99 HA -0.05 0.17 0.21 -0.75 4.18 3.76 3i9sA1 ILE 99 HB -0.11 -0.07 -0.02 -0.04 1.89 1.64 3i9sA1 ILE 99 HG12 -0.07 -0.00 -0.05 -0.04 1.49 1.33 3i9sA1 ILE 99 HG13 -0.06 0.02 -0.07 -0.04 1.21 1.06 3i9sA1 ILE 99 HG23 -0.06 0.01 -0.27 -0.04 0.93 0.58 3i9sA1 ILE 99 HD13 -0.04 0.03 -0.13 -0.04 0.88 0.70 3i9sA1 GLY 100 H -0.15 0.01 -0.23 -0.55 8.43 7.52 3i9sA1 GLY 100 HA2 -0.10 0.07 0.22 -0.51 4.01 3.68 3i9sA1 GLY 100 HA3 -0.18 0.03 0.16 -0.51 4.01 3.51 3i9sA1 LEU 101 H 0.05 -0.01 -0.30 -0.55 8.37 7.57 3i9sA1 LEU 101 HA 0.13 0.10 0.43 -0.75 4.35 4.26 3i9sA1 LEU 101 HB2 0.19 -0.08 0.06 -0.04 1.64 1.76 3i9sA1 LEU 101 HB3 0.06 0.09 0.10 -0.04 1.64 1.84 3i9sA1 LEU 101 HG 0.02 0.04 -0.19 -0.04 1.64 1.47 3i9sA1 LEU 101 HD13 0.00 0.02 0.05 -0.04 0.93 0.96 3i9sA1 LEU 101 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.86 3i9sA1 GLN 102 H 0.00 0.37 -0.16 -0.55 8.47 8.14 3i9sA1 GLN 102 HA 0.01 0.04 0.39 -0.75 4.36 4.04 3i9sA1 GLN 102 HB2 -0.02 0.04 0.09 -0.04 2.15 2.23 3i9sA1 GLN 102 HB3 -0.01 -0.05 -0.06 -0.04 2.02 1.86 3i9sA1 GLN 102 HG2 0.00 -0.02 0.01 -0.04 2.40 2.36 3i9sA1 GLN 102 HG3 -0.00 0.05 0.02 -0.04 2.39 2.42 3i9sA1 GLN 102 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3i9sA1 GLN 102 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.64 3i9sA1 LEU 103 H -0.02 0.50 -0.26 -0.55 8.37 8.04 3i9sA1 LEU 103 HA -0.02 -0.02 0.22 -0.75 4.35 3.78 3i9sA1 LEU 103 HB2 -0.06 0.14 0.03 -0.04 1.64 1.71 3i9sA1 LEU 103 HB3 -0.05 -0.04 -0.03 -0.04 1.64 1.48 3i9sA1 LEU 103 HG -0.04 0.05 -0.17 -0.04 1.64 1.44 3i9sA1 LEU 103 HD13 -0.06 -0.04 -0.34 -0.04 0.93 0.44 3i9sA1 LEU 103 HD23 -0.01 -0.02 -0.28 -0.04 0.89 0.53 3i9sA1 LYS 105 HA -0.03 -0.07 0.31 -0.75 4.32 3.77 3i9sA1 LYS 105 HB2 0.01 0.07 0.09 -0.04 1.87 2.00 3i9sA1 LYS 105 HB3 -0.00 -0.07 -0.06 -0.04 1.79 1.62 3i9sA1 LYS 105 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.42 3i9sA1 LYS 105 HG3 -0.01 0.15 0.04 -0.04 1.46 1.61 3i9sA1 LYS 105 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 3i9sA1 LYS 105 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.59 3i9sA1 LYS 105 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.95 3i9sA1 LYS 105 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 3i9sA1 HIS 106 H 0.07 0.65 -0.76 -0.55 8.41 7.83 3i9sA1 HIS 106 HA -0.04 -0.02 0.44 -0.75 4.63 4.26 3i9sA1 HIS 106 HB2 -0.03 0.09 0.07 -0.04 3.26 3.35 3i9sA1 HIS 106 HB3 -0.05 0.10 0.07 -0.04 3.20 3.27 3i9sA1 HIS 106 HD2 -0.01 0.00 0.01 -0.04 6.97 6.93 3i9sA1 HIS 106 HE1 0.01 -0.05 -0.13 -0.04 7.75 7.53 3i9sA1 LEU 107 H -0.02 0.68 0.25 -0.55 8.37 8.73 3i9sA1 LEU 107 HA -0.25 -0.00 0.40 -0.75 4.35 3.75 3i9sA1 LEU 107 HB2 -0.15 0.03 -0.07 -0.04 1.64 1.41 3i9sA1 LEU 107 HB3 -0.21 0.00 -0.10 -0.04 1.64 1.29 3i9sA1 LEU 107 HG -0.09 0.19 0.01 -0.04 1.64 1.71 3i9sA1 LEU 107 HD13 -0.14 -0.00 -0.13 -0.04 0.93 0.61 3i9sA1 LEU 107 HD23 -0.31 -0.02 -0.12 -0.04 0.89 0.40 3i9sA1 ALA 108 H -0.10 0.20 -0.42 -0.55 8.40 7.54 3i9sA1 ALA 108 HA -0.07 0.02 0.27 -0.75 4.34 3.80 3i9sA1 ALA 108 HB3 -0.05 0.06 0.06 -0.04 1.41 1.44 3i9sA1 THR 109 H -0.13 0.46 -0.24 -0.55 8.28 7.82 3i9sA1 THR 109 HA -0.07 0.00 0.45 -0.75 4.39 4.02 3i9sA1 THR 109 HB -0.29 0.18 0.19 -0.04 4.32 4.36 3i9sA1 THR 109 HG23 -0.11 -0.03 -0.10 -0.04 1.22 0.94 3i9sA1 ILE 110 H -0.22 0.47 -0.11 -0.55 8.25 7.84 3i9sA1 ILE 110 HA 0.02 -0.01 0.40 -0.75 4.18 3.83 3i9sA1 ILE 110 HB -0.31 0.15 0.08 -0.04 1.89 1.77 3i9sA1 ILE 110 HG12 -0.13 -0.07 -0.02 -0.04 1.49 1.23 3i9sA1 ILE 110 HG13 -0.33 0.26 0.06 -0.04 1.21 1.16 3i9sA1 ILE 110 HG23 -0.23 -0.01 -0.14 -0.04 0.93 0.50 3i9sA1 ILE 110 HD13 -0.12 -0.03 -0.10 -0.04 0.88 0.59 3i9sA1 ALA 111 H -0.10 0.57 -0.21 -0.55 8.40 8.10 3i9sA1 ALA 111 HA 0.00 0.01 0.31 -0.75 4.34 3.91 3i9sA1 ALA 111 HB3 -0.03 0.04 -0.02 -0.04 1.41 1.36 3i9sA1 ILE 112 H -0.01 0.44 -0.17 -0.55 8.25 7.96 3i9sA1 ILE 112 HA 0.02 0.14 0.45 -0.75 4.18 4.04 3i9sA1 ILE 112 HB 0.00 -0.07 0.09 -0.04 1.89 1.87 3i9sA1 ILE 112 HG12 -0.02 0.15 0.18 -0.04 1.49 1.76 3i9sA1 ILE 112 HG13 -0.01 0.01 -0.07 -0.04 1.21 1.10 3i9sA1 ILE 112 HG23 -0.01 0.05 0.03 -0.04 0.93 0.96 3i9sA1 ILE 112 HD13 -0.01 -0.04 -0.01 -0.04 0.88 0.78 3i9sA1 THR 113 H 0.05 0.46 -0.16 -0.55 8.28 8.07 3i9sA1 THR 113 HA -0.02 0.06 0.64 -0.75 4.39 4.32 3i9sA1 THR 113 HB -0.08 -0.07 0.13 -0.04 4.32 4.26 3i9sA1 THR 113 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.18 3i9sA1 HIS 114 H 0.18 0.37 -0.50 -0.55 8.41 7.92 3i9sA1 HIS 114 HA 0.05 0.15 0.91 -0.75 4.63 4.99 3i9sA1 HIS 114 HB2 0.06 0.08 0.05 -0.04 3.26 3.40 3i9sA1 HIS 114 HB3 0.09 -0.06 0.16 -0.04 3.20 3.34 3i9sA1 HIS 114 HD2 0.09 -0.02 -0.00 -0.04 6.97 6.99 3i9sA1 HIS 114 HE1 0.04 -0.08 -0.05 -0.04 7.75 7.62 3i9sA1 ASN 115 H 0.06 0.27 -0.30 -0.55 8.53 8.02 3i9sA1 ASN 115 HA 0.05 0.06 0.32 -0.75 4.76 4.44 3i9sA1 ASN 115 HB2 0.06 -0.03 -0.06 -0.04 2.88 2.80 3i9sA1 ASN 115 HB3 0.11 0.08 -0.05 -0.04 2.79 2.90 3i9sA1 ASN 115 HD21 0.08 0.26 0.23 -0.04 7.03 7.56 3i9sA1 ASN 115 HD22 0.11 -0.06 0.15 -0.04 7.74 7.90 3i9sA1 CYS 116 H 0.06 0.69 -0.04 -0.55 8.50 8.66 3i9sA1 CYS 116 HA 0.01 0.17 1.05 -0.75 4.58 5.05 3i9sA1 CYS 116 HB2 0.02 -0.06 0.03 -0.04 2.97 2.91 3i9sA1 CYS 116 HB3 -0.00 0.04 0.01 -0.04 2.97 2.97 3i9sA1 GLN 117 H 0.00 0.35 0.18 -0.55 8.47 8.46 3i9sA1 GLN 117 HA 0.01 0.18 0.78 -0.75 4.36 4.58 3i9sA1 GLN 117 HB2 0.01 0.00 -0.03 -0.04 2.15 2.09 3i9sA1 GLN 117 HB3 0.01 -0.06 0.08 -0.04 2.02 2.01 3i9sA1 GLN 117 HG2 0.02 0.07 -0.12 -0.04 2.40 2.33 3i9sA1 GLN 117 HG3 0.02 -0.01 -0.08 -0.04 2.39 2.28 3i9sA1 GLN 117 HE21 0.02 -0.03 -0.14 -0.04 6.97 6.78 3i9sA1 GLN 117 HE22 0.03 0.11 -0.24 -0.04 7.69 7.55 3i9sA1 ARG 118 H 0.01 0.23 0.05 -0.55 8.46 8.19 3i9sA1 ARG 118 HA 0.03 0.17 0.87 -0.75 4.34 4.66 3i9sA1 ARG 118 HB2 0.01 -0.02 0.07 -0.04 1.90 1.93 3i9sA1 ARG 118 HB3 0.03 -0.00 -0.08 -0.04 1.80 1.70 3i9sA1 ARG 118 HG2 0.01 0.04 -0.08 -0.04 1.67 1.60 3i9sA1 ARG 118 HG3 0.01 -0.05 -0.44 -0.04 1.67 1.15 3i9sA1 ARG 118 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 3i9sA1 ARG 118 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.12 3i9sA1 LEU 119 H 0.08 0.23 0.08 -0.55 8.37 8.21 3i9sA1 LEU 119 HA 0.09 0.20 0.72 -0.75 4.35 4.60 3i9sA1 LEU 119 HB2 0.02 0.05 -0.05 -0.04 1.64 1.63 3i9sA1 LEU 119 HB3 0.11 -0.03 0.08 -0.04 1.64 1.76 3i9sA1 LEU 119 HG 0.16 -0.03 -0.29 -0.04 1.64 1.45 3i9sA1 LEU 119 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.83 3i9sA1 LEU 119 HD23 -0.12 -0.01 -0.17 -0.04 0.89 0.54 3i9sA1 ASP 120 H 0.15 0.29 0.11 -0.55 8.40 8.40 3i9sA1 ASP 120 HA 0.01 0.19 0.95 -0.75 4.63 5.02 3i9sA1 ASP 120 HB2 0.25 0.06 -0.04 -0.04 2.71 2.93 3i9sA1 ASP 120 HB3 0.08 0.00 -0.00 -0.04 2.70 2.74 3i9sA1 TRP 121 H -0.42 0.32 0.24 -0.55 7.97 7.57 3i9sA1 TRP 121 HA -0.85 0.10 0.38 -0.75 4.62 3.49 3i9sA1 TRP 121 HB2 -0.32 0.02 0.14 -0.04 3.23 3.03 3i9sA1 TRP 121 HB3 -0.36 0.18 -0.07 -0.04 3.23 2.94 3i9sA1 TRP 121 HD1 -0.36 0.19 -0.25 -0.04 7.22 6.76 3i9sA1 TRP 121 HE1 -2.89 -0.08 -0.20 -0.04 10.20 6.99 3i9sA1 TRP 121 HE3 -0.20 -0.10 -0.70 -0.04 7.59 6.55 3i9sA1 TRP 121 HZ2 -0.42 -0.06 -0.11 -0.04 7.44 6.81 3i9sA1 TRP 121 HZ3 -0.13 0.20 -0.07 -0.04 7.13 7.09 3i9sA1 TRP 121 HH2 -0.14 -0.00 -0.07 -0.04 7.19 6.94 3i9sA1 THR 122 H 0.08 0.25 0.17 -0.55 8.28 8.23 3i9sA1 THR 122 HA -0.18 0.19 0.96 -0.75 4.39 4.61 3i9sA1 THR 122 HB -0.06 0.03 0.09 -0.04 4.32 4.33 3i9sA1 THR 122 HG23 0.16 0.00 -0.12 -0.04 1.22 1.22 3i9sA1 ALA 123 H -0.02 0.24 0.16 -0.55 8.40 8.24 3i9sA1 ALA 123 HA 0.19 0.17 0.54 -0.75 4.34 4.48 3i9sA1 ALA 123 HB3 0.32 0.01 -0.04 -0.04 1.41 1.66 3i9sA1 GLU 124 H 0.11 0.16 0.13 -0.55 8.60 8.45 3i9sA1 GLU 124 HA 0.01 0.20 0.84 -0.75 4.29 4.58 3i9sA1 GLU 124 HB2 0.06 -0.02 0.06 -0.04 2.09 2.15 3i9sA1 GLU 124 HB3 0.03 -0.05 0.07 -0.04 1.99 2.00 3i9sA1 GLU 124 HG2 0.09 -0.01 -0.00 -0.04 2.34 2.38 3i9sA1 GLU 124 HG3 0.09 0.06 0.01 -0.04 2.34 2.45 3i9sA1 SER 125 H 0.00 0.25 0.16 -0.55 8.46 8.32 3i9sA1 SER 125 HA 0.02 0.11 0.42 -0.75 4.49 4.28 3i9sA1 SER 125 HB2 0.00 0.04 0.11 -0.04 3.95 4.06 3i9sA1 SER 125 HB3 -0.00 0.07 0.10 -0.04 3.93 4.05 3i9sA1 THR 126 H 0.01 0.03 -0.34 -0.55 8.28 7.44 3i9sA1 THR 126 HA 0.00 0.17 0.61 -0.75 4.39 4.42 3i9sA1 THR 126 HB 0.00 0.05 0.16 -0.04 4.32 4.49 3i9sA1 THR 126 HG23 0.00 -0.00 0.00 -0.04 1.22 1.18 3i9sA1 ASN 127 H 0.03 0.31 -0.75 -0.55 8.53 7.56 3i9sA1 ASN 127 HA 0.01 0.18 0.76 -0.75 4.76 4.95 3i9sA1 ASN 127 HB2 0.03 0.06 -0.09 -0.04 2.88 2.84 3i9sA1 ASN 127 HB3 0.06 0.05 0.18 -0.04 2.79 3.03 3i9sA1 ASN 127 HD21 0.03 0.03 0.09 -0.04 7.03 7.14 3i9sA1 ASN 127 HD22 0.08 0.01 0.11 -0.04 7.74 7.90 3i9sA1 PRO 128 HA 0.03 0.05 0.20 -0.51 4.44 4.20 3i9sA1 PRO 128 HB2 0.01 0.02 -0.06 -0.04 2.28 2.21 3i9sA1 PRO 128 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 3i9sA1 PRO 128 HG2 0.00 0.05 0.01 -0.04 2.03 2.05 3i9sA1 PRO 128 HG3 0.01 0.26 0.07 -0.04 2.03 2.33 3i9sA1 PRO 128 HD2 0.00 0.07 -0.03 -0.04 3.68 3.68 3i9sA1 PRO 128 HD3 0.01 0.21 -0.71 -0.04 3.65 3.11 3i9sA1 THR 129 H 0.00 0.11 -0.49 -0.55 8.28 7.35 3i9sA1 THR 129 HA -0.00 0.07 0.47 -0.75 4.39 4.17 3i9sA1 THR 129 HB -0.04 -0.00 0.04 -0.04 4.32 4.27 3i9sA1 THR 129 HG23 -0.05 0.01 -0.04 -0.04 1.22 1.10 3i9sA1 ALA 130 H -0.01 0.42 0.04 -0.55 8.40 8.30 3i9sA1 ALA 130 HA -0.18 0.02 0.40 -0.75 4.34 3.82 3i9sA1 ALA 130 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 3i9sA1 GLY 131 H 0.08 0.20 -0.26 -0.55 8.43 7.90 3i9sA1 GLY 131 HA2 0.28 0.03 0.27 -0.51 4.01 4.08 3i9sA1 GLY 131 HA3 0.10 0.06 0.21 -0.51 4.01 3.88 3i9sA1 LYS 132 H 0.04 0.45 -0.22 -0.55 8.42 8.14 3i9sA1 LYS 132 HA 0.03 0.02 0.45 -0.75 4.32 4.07 3i9sA1 LYS 132 HB2 0.03 0.10 0.21 -0.04 1.87 2.17 3i9sA1 LYS 132 HB3 0.03 -0.04 0.01 -0.04 1.79 1.75 3i9sA1 LYS 132 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 3i9sA1 LYS 132 HG3 0.02 0.22 0.10 -0.04 1.46 1.75 3i9sA1 LYS 132 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.57 3i9sA1 LYS 132 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 3i9sA1 LYS 132 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.81 3i9sA1 LYS 132 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.87 3i9sA1 PHE 133 H 0.09 0.61 0.00 -0.55 8.34 8.50 3i9sA1 PHE 133 HA -0.06 -0.00 0.45 -0.75 4.62 4.26 3i9sA1 PHE 133 HB2 -0.15 -0.07 0.08 -0.04 3.15 2.97 3i9sA1 PHE 133 HB3 -0.33 0.15 0.19 -0.04 3.06 3.03 3i9sA1 PHE 133 HD2 -0.49 0.02 -0.05 -0.04 7.28 6.72 3i9sA1 PHE 133 HE2 -0.03 0.00 -0.12 -0.04 7.38 7.19 3i9sA1 PHE 133 HZ -0.06 0.01 -0.29 -0.04 7.32 6.94 3i9sA1 TYR 134 H -0.05 0.68 -0.10 -0.55 8.29 8.27 3i9sA1 TYR 134 HA -0.26 0.02 0.26 -0.75 4.56 3.82 3i9sA1 TYR 134 HB2 0.14 0.02 0.07 -0.04 3.06 3.25 3i9sA1 TYR 134 HB3 0.30 -0.02 -0.09 -0.04 2.98 3.13 3i9sA1 TYR 134 HD2 0.15 -0.04 -0.21 -0.04 7.15 7.02 3i9sA1 TYR 134 HE2 0.20 -0.03 -0.12 -0.04 6.85 6.86 3i9sA1 LYS 135 H 0.10 0.78 -0.05 -0.55 8.42 8.70 3i9sA1 LYS 135 HA 0.03 0.13 0.45 -0.75 4.32 4.19 3i9sA1 LYS 135 HB2 0.03 0.06 0.16 -0.04 1.87 2.07 3i9sA1 LYS 135 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 3i9sA1 LYS 135 HG2 0.06 0.07 0.05 -0.04 1.46 1.60 3i9sA1 LYS 135 HG3 0.02 -0.10 -0.02 -0.04 1.46 1.33 3i9sA1 LYS 135 HD2 0.01 0.25 0.03 -0.04 1.69 1.94 3i9sA1 LYS 135 HD3 -0.01 -0.12 -0.04 -0.04 1.68 1.47 3i9sA1 LYS 135 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 3i9sA1 LYS 135 HE3 0.00 0.03 0.03 -0.04 2.99 3.00 3i9sA1 SER 136 H -0.04 0.58 -0.27 -0.55 8.46 8.18 3i9sA1 SER 136 HA -0.02 -0.01 0.38 -0.75 4.49 4.09 3i9sA1 SER 136 HB2 -0.01 -0.11 0.10 -0.04 3.95 3.89 3i9sA1 SER 136 HB3 -0.00 0.04 0.11 -0.04 3.93 4.04 3i9sA1 ILE 137 H -0.16 0.42 -0.31 -0.55 8.25 7.65 3i9sA1 ILE 137 HA -0.08 0.16 0.90 -0.75 4.18 4.41 3i9sA1 ILE 137 HB -0.11 -0.02 0.17 -0.04 1.89 1.89 3i9sA1 ILE 137 HG12 -0.31 0.20 0.13 -0.04 1.49 1.47 3i9sA1 ILE 137 HG13 -0.06 -0.03 -0.12 -0.04 1.21 0.96 3i9sA1 ILE 137 HG23 -0.30 -0.01 -0.04 -0.04 0.93 0.54 3i9sA1 ILE 137 HD13 -0.37 -0.04 -0.07 -0.04 0.88 0.35 3i9sA1 GLY 138 H -0.02 0.42 -0.32 -0.55 8.43 7.96 3i9sA1 GLY 138 HA2 -0.00 0.00 0.26 -0.51 4.01 3.76 3i9sA1 GLY 138 HA3 -0.00 0.10 0.66 -0.51 4.01 4.26 3i9sA1 ALA 139 H 0.05 0.33 -0.01 -0.55 8.40 8.22 3i9sA1 ALA 139 HA 0.07 0.06 0.47 -0.75 4.34 4.18 3i9sA1 ALA 139 HB3 0.17 -0.01 -0.12 -0.04 1.41 1.41 3i9sA1 SER 140 H -0.06 0.15 0.16 -0.55 8.46 8.17 3i9sA1 SER 140 HA -0.05 0.15 0.91 -0.75 4.49 4.76 3i9sA1 SER 140 HB2 -0.07 -0.02 0.06 -0.04 3.95 3.88 3i9sA1 SER 140 HB3 -0.05 -0.00 -0.01 -0.04 3.93 3.83 3i9sA1 LEU 141 H -0.06 0.17 0.11 -0.55 8.37 8.04 3i9sA1 LEU 141 HA -0.16 0.13 0.73 -0.75 4.35 4.30 3i9sA1 LEU 141 HB2 -0.06 0.03 0.02 -0.04 1.64 1.59 3i9sA1 LEU 141 HB3 -0.05 -0.01 0.15 -0.04 1.64 1.69 3i9sA1 LEU 141 HG -0.05 -0.05 -0.38 -0.04 1.64 1.11 3i9sA1 LEU 141 HD13 -0.08 -0.00 -0.05 -0.04 0.93 0.75 3i9sA1 LEU 141 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 3i9sA1 ILE 142 H -0.14 0.23 0.09 -0.55 8.25 7.89 3i9sA1 ILE 142 HA -0.06 0.11 0.67 -0.75 4.18 4.15 3i9sA1 ILE 142 HB -0.08 0.03 0.22 -0.04 1.89 2.02 3i9sA1 ILE 142 HG12 -0.15 0.10 0.00 -0.04 1.49 1.40 3i9sA1 ILE 142 HG13 -0.09 0.04 0.01 -0.04 1.21 1.12 3i9sA1 ILE 142 HG23 -0.03 -0.03 -0.04 -0.04 0.93 0.79 3i9sA1 ILE 142 HD13 -0.07 0.01 -0.22 -0.04 0.88 0.57 3i9sA1 ARG 143 H -0.03 0.26 0.15 -0.55 8.46 8.28 3i9sA1 ARG 143 HA -0.03 0.11 0.18 -0.75 4.34 3.84 3i9sA1 ARG 143 HB2 -0.02 -0.01 0.05 -0.04 1.90 1.88 3i9sA1 ARG 143 HB3 -0.02 0.02 0.05 -0.04 1.80 1.81 3i9sA1 ARG 143 HG2 -0.03 -0.02 -0.05 -0.04 1.67 1.53 3i9sA1 ARG 143 HG3 -0.03 0.10 0.05 -0.04 1.67 1.75 3i9sA1 ARG 143 HD2 -0.02 0.02 0.02 -0.04 3.22 3.20 3i9sA1 ARG 143 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.16 3i9sA1 GLU 144 H -0.02 0.02 -0.27 -0.55 8.60 7.79 3i9sA1 GLU 144 HA -0.00 0.10 0.43 -0.75 4.29 4.06 3i9sA1 GLU 144 HB2 -0.01 0.01 -0.05 -0.04 2.09 2.00 3i9sA1 GLU 144 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 3i9sA1 GLU 144 HG2 -0.01 0.02 -0.02 -0.04 2.34 2.29 3i9sA1 GLU 144 HG3 -0.01 -0.08 0.02 -0.04 2.34 2.23 3i9sA1 LYS 145 H -0.02 0.30 -0.40 -0.55 8.42 7.75 3i9sA1 LYS 145 HA 0.01 0.02 0.42 -0.75 4.32 4.02 3i9sA1 LYS 145 HB2 -0.02 0.06 0.13 -0.04 1.87 2.01 3i9sA1 LYS 145 HB3 0.01 -0.02 -0.00 -0.04 1.79 1.73 3i9sA1 LYS 145 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.41 3i9sA1 LYS 145 HG3 0.03 0.06 -0.04 -0.04 1.46 1.46 3i9sA1 LYS 145 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.60 3i9sA1 LYS 145 HD3 -0.01 -0.06 -0.03 -0.04 1.68 1.54 3i9sA1 LYS 145 HE2 0.01 0.00 -0.03 -0.04 2.99 2.94 3i9sA1 LYS 145 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 3i9sA1 GLU 146 H 0.03 0.17 0.22 -0.55 8.60 8.46 3i9sA1 GLU 146 HA -0.07 0.15 0.87 -0.75 4.29 4.48 3i9sA1 GLU 146 HB2 0.09 -0.02 0.13 -0.04 2.09 2.25 3i9sA1 GLU 146 HB3 -0.27 -0.02 -0.05 -0.04 1.99 1.61 3i9sA1 GLU 146 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.22 3i9sA1 GLU 146 HG3 0.00 0.12 -0.21 -0.04 2.34 2.22 3i9sA1 TYR 147 H -0.08 0.18 0.10 -0.55 8.29 7.94 3i9sA1 TYR 147 HA -0.05 0.16 0.83 -0.75 4.56 4.75 3i9sA1 TYR 147 HB2 -0.06 0.01 -0.04 -0.04 3.06 2.94 3i9sA1 TYR 147 HB3 -0.09 -0.04 0.11 -0.04 2.98 2.92 3i9sA1 TYR 147 HD2 0.00 -0.03 -0.24 -0.04 7.15 6.83 3i9sA1 TYR 147 HE2 0.07 -0.01 -0.09 -0.04 6.85 6.78 3i9sA1 TYR 148 H -0.13 0.23 0.17 -0.55 8.29 8.01 3i9sA1 TYR 148 HA -0.00 0.18 0.90 -0.75 4.56 4.88 3i9sA1 TYR 148 HB2 -0.10 0.03 0.00 -0.04 3.06 2.95 3i9sA1 TYR 148 HB3 -0.12 -0.03 -0.01 -0.04 2.98 2.78 3i9sA1 TYR 148 HD2 -0.07 0.03 -0.06 -0.04 7.15 7.01 3i9sA1 TYR 148 HE2 -0.02 0.01 -0.06 -0.04 6.85 6.73 3i9sA1 ARG 149 H 0.03 0.25 0.14 -0.55 8.46 8.33 3i9sA1 ARG 149 HA 0.06 0.13 0.72 -0.75 4.34 4.50 3i9sA1 ARG 149 HB2 0.19 0.12 -0.20 -0.04 1.90 1.97 3i9sA1 ARG 149 HB3 0.10 -0.05 -0.12 -0.04 1.80 1.69 3i9sA1 ARG 149 HG2 0.08 -0.16 -0.63 -0.04 1.67 0.92 3i9sA1 ARG 149 HG3 0.12 0.16 -0.11 -0.04 1.67 1.80 3i9sA1 ARG 149 HD2 0.10 -0.03 -0.13 -0.04 3.22 3.11 3i9sA1 ARG 149 HD3 0.09 -0.07 -0.15 -0.04 3.22 3.06 3i9sA1 PHE 150 H 0.21 0.23 0.14 -0.55 8.34 8.38 3i9sA1 PHE 150 HA 0.04 0.14 0.74 -0.75 4.62 4.79 3i9sA1 PHE 150 HB2 0.02 0.04 0.09 -0.04 3.15 3.26 3i9sA1 PHE 150 HB3 0.02 -0.06 -0.12 -0.04 3.06 2.86 3i9sA1 PHE 150 HD2 0.01 -0.05 -0.13 -0.04 7.28 7.07 3i9sA1 PHE 150 HE2 -0.01 0.01 -0.04 -0.04 7.38 7.30 3i9sA1 PHE 150 HZ -0.01 0.02 -0.04 -0.04 7.32 7.25 3i9sA1 GLU 151 H 0.16 0.18 0.11 -0.55 8.60 8.51 3i9sA1 GLU 151 HA 0.11 0.21 0.48 -0.75 4.29 4.34 3i9sA1 GLU 151 HB2 0.07 -0.05 0.14 -0.04 2.09 2.21 3i9sA1 GLU 151 HB3 0.09 0.18 -0.14 -0.04 1.99 2.08 3i9sA1 GLU 151 HG2 0.06 -0.01 -0.17 -0.04 2.34 2.18 3i9sA1 GLU 151 HG3 0.06 -0.07 -0.19 -0.04 2.34 2.11 3i9sA1 GLY 152 H 0.05 0.22 0.13 -0.55 8.43 8.29 3i9sA1 GLY 152 HA2 0.03 0.13 0.36 -0.51 4.01 4.02 3i9sA1 GLY 152 HA3 0.04 0.02 0.39 -0.51 4.01 3.95 3i9sA1 ASN 153 H 0.04 0.16 0.24 -0.55 8.53 8.42 3i9sA1 ASN 153 HA 0.03 0.08 0.46 -0.75 4.76 4.58 3i9sA1 ASN 153 HB2 0.03 0.01 0.14 -0.04 2.88 3.03 3i9sA1 ASN 153 HB3 0.03 0.05 0.06 -0.04 2.79 2.89 3i9sA1 ASN 153 HD21 0.01 0.05 0.00 -0.04 7.03 7.05 3i9sA1 ASN 153 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 3i9sA1 GLY 154 H 0.08 0.20 0.07 -0.55 8.43 8.23 3i9sA1 GLY 154 HA2 0.12 0.07 0.51 -0.51 4.01 4.21 3i9sA1 GLY 154 HA3 0.18 0.04 0.36 -0.51 4.01 4.09 3i9sA1 LEU 155 H 0.13 0.39 -0.44 -0.55 8.37 7.90 3i9sA1 LEU 155 HA -0.00 0.05 0.31 -0.75 4.35 3.95 3i9sA1 LEU 155 HB2 0.13 -0.08 -0.38 -0.04 1.64 1.26 3i9sA1 LEU 155 HB3 0.06 0.16 -0.20 -0.04 1.64 1.62 3i9sA1 LEU 155 HG -0.00 0.02 -0.26 -0.04 1.64 1.36 3i9sA1 LEU 155 HD13 -0.02 0.00 -0.02 -0.04 0.93 0.86 3i9sA1 LEU 155 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 3i9sA1 ASN 156 H 0.03 0.33 -0.27 -0.55 8.53 8.07 3i9sA1 ASN 156 HA -0.02 0.05 0.42 -0.75 4.76 4.45 3i9sA1 ASN 156 HB2 0.01 0.04 0.16 -0.04 2.88 3.05 3i9sA1 ASN 156 HB3 -0.00 -0.00 -0.02 -0.04 2.79 2.73 3i9sA1 ASN 156 HD21 0.01 -0.04 -0.11 -0.04 7.03 6.85 3i9sA1 ASN 156 HD22 0.01 -0.07 -0.10 -0.04 7.74 7.54 3i9sA1 LYS 157 H 0.01 0.66 -0.04 -0.55 8.42 8.50 3i9sA1 LYS 157 HA -0.01 0.02 0.41 -0.75 4.32 3.98 3i9sA1 LYS 157 HB2 0.03 0.09 0.18 -0.04 1.87 2.12 3i9sA1 LYS 157 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 3i9sA1 LYS 157 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 3i9sA1 LYS 157 HG3 0.03 0.15 0.06 -0.04 1.46 1.65 3i9sA1 LYS 157 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.65 3i9sA1 LYS 157 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 3i9sA1 LYS 157 HE2 0.01 0.00 -0.01 -0.04 2.99 2.96 3i9sA1 LYS 157 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 3i9sA1 LEU 158 H -0.09 0.43 -0.24 -0.55 8.37 7.92 3i9sA1 LEU 158 HA -0.13 0.03 0.42 -0.75 4.35 3.92 3i9sA1 LEU 158 HB2 -0.51 -0.01 0.09 -0.04 1.64 1.16 3i9sA1 LEU 158 HB3 -0.37 0.11 0.12 -0.04 1.64 1.46 3i9sA1 LEU 158 HG -0.26 0.03 -0.23 -0.04 1.64 1.13 3i9sA1 LEU 158 HD13 -0.21 -0.01 0.01 -0.04 0.93 0.68 3i9sA1 LEU 158 HD23 -0.90 -0.01 -0.04 -0.04 0.89 -0.11 3i9sA1 ALA 159 H -0.10 0.48 -0.10 -0.55 8.40 8.13 3i9sA1 ALA 159 HA -0.08 0.01 0.40 -0.75 4.34 3.92 3i9sA1 ALA 159 HB3 -0.05 0.00 0.10 -0.04 1.41 1.43 3i9sA1 LYS 160 H -0.04 0.56 -0.23 -0.55 8.42 8.15 3i9sA1 LYS 160 HA -0.02 0.02 0.33 -0.75 4.32 3.90 3i9sA1 LYS 160 HB2 -0.02 -0.03 0.08 -0.04 1.87 1.86 3i9sA1 LYS 160 HB3 -0.02 0.05 0.08 -0.04 1.79 1.86 3i9sA1 LYS 160 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.37 3i9sA1 LYS 160 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.47 3i9sA1 LYS 160 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 3i9sA1 LYS 160 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 3i9sA1 LYS 160 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3i9sA1 LYS 160 HE3 -0.01 0.00 0.00 -0.04 2.99 2.95 3i9sA1 SER 161 H -0.04 0.37 -0.42 -0.55 8.46 7.82 3i9sA1 SER 161 HA -0.02 0.01 0.44 -0.75 4.49 4.17 3i9sA1 SER 161 HB2 -0.02 -0.11 0.14 -0.04 3.95 3.91 3i9sA1 SER 161 HB3 -0.03 0.05 0.13 -0.04 3.93 4.03 3i9sA1 LEU 162 H -0.04 0.40 -0.59 -0.55 8.37 7.59 3i9sA1 LEU 162 HA -0.03 0.03 0.25 -0.75 4.35 3.85 3i9sA1 LEU 162 HB2 -0.04 0.03 0.10 -0.04 1.64 1.69 3i9sA1 LEU 162 HB3 -0.03 0.07 0.08 -0.04 1.64 1.72 3i9sA1 LEU 162 HG -0.02 -0.03 0.04 -0.04 1.64 1.59 3i9sA1 LEU 162 HD13 -0.03 -0.01 0.03 -0.04 0.93 0.88 3i9sA1 LEU 162 HD23 -0.02 -0.02 0.03 -0.04 0.89 0.83