============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 15 1.000 48.996 287.711 59.244 -99.200 -91.000 TYR 44 0.840 28.496 323.695 43.922 -99.200 -91.000 PHE 51 1.000 47.217 314.638 49.166 -99.200 -91.000 HIS 66 0.900 40.195 335.159 49.546 -99.200 -91.000 PHE 67 1.000 38.404 331.310 51.583 -99.200 -91.000 PHE 84 1.000 33.860 317.271 54.578 -99.200 -91.000 PHE 96 1.000 37.409 309.067 56.046 -99.200 -91.000 PHE 113 1.000 42.101 301.165 18.802 -99.200 -91.000 TRP 120 1.040 33.505 296.448 24.705 -99.200 -91.000 TRP6 120 1.020 32.574 297.901 26.307 -99.200 -91.000 PHE 122 1.000 32.032 291.804 21.931 -99.200 -91.000 HIS 129 0.900 37.765 272.275 15.003 -99.200 -91.000 HIS 132 0.900 41.543 283.274 6.064 -99.200 -91.000 HIS 135 0.900 43.255 282.599 14.505 -99.200 -91.000 HIS 137 0.900 39.077 290.608 13.188 -99.200 -91.000 TYR 151 0.840 21.528 297.400 17.405 -99.200 -91.000 HIS 159 0.900 41.398 306.349 26.603 -99.200 -91.000 TYR 160 0.840 39.224 298.391 29.286 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9eE1 MET 1 HA -0.03 -0.11 0.19 -0.75 4.52 3.82 3i9eE1 MET 1 HB2 -0.02 0.08 0.07 -0.04 2.15 2.23 3i9eE1 MET 1 HB3 -0.02 -0.04 -0.01 -0.04 2.03 1.92 3i9eE1 MET 1 HG2 0.05 0.15 0.10 -0.04 2.63 2.89 3i9eE1 MET 1 HG3 0.02 -0.05 0.02 -0.04 2.56 2.51 3i9eE1 MET 1 HE3 0.04 0.01 0.07 -0.04 2.10 2.18 3i9eE1 LYS 2 H -0.16 0.06 0.08 -0.55 8.42 7.84 3i9eE1 LYS 2 HA -1.41 -0.11 0.33 -0.75 4.32 2.37 3i9eE1 LYS 2 HB2 -0.19 -0.05 0.08 -0.04 1.87 1.66 3i9eE1 LYS 2 HB3 -0.49 0.10 -0.02 -0.04 1.79 1.34 3i9eE1 LYS 2 HG2 -0.29 0.06 0.06 -0.04 1.46 1.24 3i9eE1 LYS 2 HG3 -0.11 -0.03 0.10 -0.04 1.46 1.38 3i9eE1 LYS 2 HD2 -0.06 -0.02 0.12 -0.04 1.69 1.68 3i9eE1 LYS 2 HD3 -0.08 -0.02 0.06 -0.04 1.68 1.61 3i9eE1 LYS 2 HE2 -0.03 -0.02 0.06 -0.04 2.99 2.96 3i9eE1 LYS 2 HE3 -0.03 -0.05 0.07 -0.04 2.99 2.94 3i9eE1 GLY 3 H -1.75 -0.06 0.10 -0.55 8.43 6.18 3i9eE1 GLY 3 HA2 -0.15 0.22 0.72 -0.51 4.01 4.30 3i9eE1 GLY 3 HA3 -0.19 -0.10 0.33 -0.51 4.01 3.54 3i9eE1 ILE 4 H 0.02 0.11 0.06 -0.55 8.25 7.90 3i9eE1 ILE 4 HA 0.12 -0.00 0.32 -0.75 4.18 3.86 3i9eE1 ILE 4 HB 0.22 0.57 0.42 -0.04 1.89 3.06 3i9eE1 ILE 4 HG12 0.15 -0.12 0.02 -0.04 1.49 1.50 3i9eE1 ILE 4 HG13 0.23 -0.07 -0.02 -0.04 1.21 1.31 3i9eE1 ILE 4 HG23 0.13 -0.03 -0.29 -0.04 0.93 0.70 3i9eE1 ILE 4 HD13 0.18 0.01 0.07 -0.04 0.88 1.10 3i9eE1 LEU 5 H 0.15 0.28 0.17 -0.55 8.37 8.42 3i9eE1 LEU 5 HA -0.09 0.20 1.15 -0.75 4.35 4.85 3i9eE1 LEU 5 HB2 -0.09 -0.02 -0.06 -0.04 1.64 1.44 3i9eE1 LEU 5 HB3 -0.20 0.03 0.12 -0.04 1.64 1.56 3i9eE1 LEU 5 HG 0.12 -0.02 -0.09 -0.04 1.64 1.61 3i9eE1 LEU 5 HD13 0.08 0.01 -0.11 -0.04 0.93 0.86 3i9eE1 LEU 5 HD23 0.02 -0.01 -0.47 -0.04 0.89 0.38 3i9eE1 GLY 6 H -0.37 0.63 0.35 -0.55 8.43 8.50 3i9eE1 GLY 6 HA2 -0.63 0.01 0.62 -0.51 4.01 3.51 3i9eE1 GLY 6 HA3 -0.12 0.05 0.17 -0.51 4.01 3.59 3i9eE1 VAL 7 H -0.10 0.10 0.16 -0.55 8.24 7.85 3i9eE1 VAL 7 HA -0.15 0.15 0.50 -0.75 4.13 3.88 3i9eE1 VAL 7 HB -0.01 0.08 0.13 -0.04 2.12 2.27 3i9eE1 VAL 7 HG13 0.06 0.01 0.07 -0.04 0.97 1.07 3i9eE1 VAL 7 HG23 0.06 -0.05 0.12 -0.04 0.95 1.03 3i9eE1 LYS 8 H -0.02 0.03 -0.07 -0.55 8.42 7.81 3i9eE1 LYS 8 HA -0.04 0.01 0.39 -0.75 4.32 3.92 3i9eE1 LYS 8 HB2 -0.05 0.30 -0.01 -0.04 1.87 2.06 3i9eE1 LYS 8 HB3 -0.04 -0.09 -0.02 -0.04 1.79 1.61 3i9eE1 LYS 8 HG2 -0.03 -0.07 -0.39 -0.04 1.46 0.93 3i9eE1 LYS 8 HG3 -0.04 -0.04 -0.14 -0.04 1.46 1.20 3i9eE1 LYS 8 HD2 -0.05 0.09 -0.23 -0.04 1.69 1.46 3i9eE1 LYS 8 HD3 -0.04 -0.03 -0.38 -0.04 1.68 1.19 3i9eE1 LYS 8 HE2 -0.03 -0.21 -0.19 -0.04 2.99 2.51 3i9eE1 LYS 8 HE3 -0.04 -0.11 -0.12 -0.04 2.99 2.68 3i9eE1 VAL 9 H -0.01 0.18 0.18 -0.55 8.24 8.05 3i9eE1 VAL 9 HA 0.00 -0.01 0.48 -0.75 4.13 3.85 3i9eE1 VAL 9 HB -0.00 -0.14 0.21 -0.04 2.12 2.15 3i9eE1 VAL 9 HG13 0.01 0.00 -0.03 -0.04 0.97 0.91 3i9eE1 VAL 9 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.77 3i9eE1 GLY 10 H -0.01 0.15 0.18 -0.55 8.43 8.20 3i9eE1 GLY 10 HA2 -0.01 0.20 0.59 -0.51 4.01 4.27 3i9eE1 GLY 10 HA3 -0.01 -0.00 0.36 -0.51 4.01 3.85 3i9eE1 MET 11 H -0.02 0.17 0.22 -0.55 8.47 8.30 3i9eE1 MET 11 HA -0.02 0.21 1.17 -0.75 4.52 5.12 3i9eE1 MET 11 HB2 -0.02 -0.04 0.08 -0.04 2.15 2.12 3i9eE1 MET 11 HB3 -0.03 -0.02 0.08 -0.04 2.03 2.03 3i9eE1 MET 11 HG2 -0.03 0.02 0.01 -0.04 2.63 2.59 3i9eE1 MET 11 HG3 -0.02 -0.00 -0.14 -0.04 2.56 2.35 3i9eE1 MET 11 HE3 -0.03 -0.04 -0.09 -0.04 2.10 1.90 3i9eE1 THR 12 H -0.03 0.64 0.26 -0.55 8.28 8.61 3i9eE1 THR 12 HA -0.03 -0.01 0.42 -0.75 4.39 4.01 3i9eE1 THR 12 HB -0.01 0.26 0.27 -0.04 4.32 4.80 3i9eE1 THR 12 HG23 -0.01 -0.05 -0.30 -0.04 1.22 0.81 3i9eE1 ARG 13 H -0.06 0.15 0.19 -0.55 8.46 8.19 3i9eE1 ARG 13 HA -0.10 -0.10 0.73 -0.75 4.34 4.11 3i9eE1 ARG 13 HB2 -0.26 0.04 0.15 -0.04 1.90 1.79 3i9eE1 ARG 13 HB3 -0.12 0.03 0.18 -0.04 1.80 1.84 3i9eE1 ARG 13 HG2 -0.07 0.03 0.10 -0.04 1.67 1.69 3i9eE1 ARG 13 HG3 -0.07 -0.04 0.20 -0.04 1.67 1.71 3i9eE1 ARG 13 HD2 -0.05 0.01 0.01 -0.04 3.22 3.15 3i9eE1 ARG 13 HD3 -0.28 0.04 -0.02 -0.04 3.22 2.91 3i9eE1 ILE 14 H -0.17 0.02 0.03 -0.55 8.25 7.58 3i9eE1 ILE 14 HA -0.03 0.22 0.78 -0.75 4.18 4.39 3i9eE1 ILE 14 HB -0.03 0.00 -0.13 -0.04 1.89 1.69 3i9eE1 ILE 14 HG12 0.08 -0.35 0.19 -0.04 1.49 1.37 3i9eE1 ILE 14 HG13 0.04 0.02 0.01 -0.04 1.21 1.24 3i9eE1 ILE 14 HG23 -0.05 0.01 -0.41 -0.04 0.93 0.45 3i9eE1 ILE 14 HD13 0.03 0.04 -0.08 -0.04 0.88 0.82 3i9eE1 PHE 15 H 0.10 0.27 0.06 -0.55 8.34 8.21 3i9eE1 PHE 15 HA -0.00 0.12 0.65 -0.75 4.62 4.64 3i9eE1 PHE 15 HB2 -0.00 -0.03 -0.02 -0.04 3.15 3.06 3i9eE1 PHE 15 HB3 -0.00 -0.02 -0.09 -0.04 3.06 2.90 3i9eE1 PHE 15 HD2 -0.00 -0.02 -0.17 -0.04 7.28 7.05 3i9eE1 PHE 15 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.27 3i9eE1 PHE 15 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 3i9eE1 ARG 16 H 0.11 0.63 -0.10 -0.55 8.46 8.54 3i9eE1 ARG 16 HA 0.07 -0.02 0.71 -0.75 4.34 4.35 3i9eE1 ARG 16 HB2 0.03 -0.04 0.01 -0.04 1.90 1.86 3i9eE1 ARG 16 HB3 0.03 -0.03 -0.17 -0.04 1.80 1.60 3i9eE1 ARG 16 HG2 0.00 0.04 -0.04 -0.04 1.67 1.63 3i9eE1 ARG 16 HG3 0.02 0.22 0.21 -0.04 1.67 2.08 3i9eE1 ARG 16 HD2 0.00 0.03 0.00 -0.04 3.22 3.21 3i9eE1 ARG 16 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.09 3i9eE1 ASP 17 H 0.05 0.06 0.08 -0.55 8.40 8.04 3i9eE1 ASP 17 HA 0.03 -0.05 0.30 -0.75 4.63 4.15 3i9eE1 ASP 17 HB2 0.03 0.11 0.25 -0.04 2.71 3.05 3i9eE1 ASP 17 HB3 0.02 -0.06 0.10 -0.04 2.70 2.72 3i9eE1 ASP 18 H 0.08 -0.05 -0.15 -0.55 8.40 7.73 3i9eE1 ASP 18 HA 0.12 -0.04 0.19 -0.75 4.63 4.15 3i9eE1 ASP 18 HB2 0.04 0.34 0.21 -0.04 2.71 3.27 3i9eE1 ASP 18 HB3 0.06 -0.11 0.20 -0.04 2.70 2.81 3i9eE1 ARG 19 H 0.07 0.02 0.13 -0.55 8.46 8.13 3i9eE1 ARG 19 HA 0.03 -0.09 0.40 -0.75 4.34 3.92 3i9eE1 ARG 19 HB2 0.03 0.35 -0.10 -0.04 1.90 2.14 3i9eE1 ARG 19 HB3 0.00 0.02 0.19 -0.04 1.80 1.98 3i9eE1 ARG 19 HG2 0.02 -0.12 0.11 -0.04 1.67 1.64 3i9eE1 ARG 19 HG3 0.02 0.10 0.00 -0.04 1.67 1.76 3i9eE1 ARG 19 HD2 0.01 0.03 0.03 -0.04 3.22 3.25 3i9eE1 ARG 19 HD3 0.00 -0.00 0.05 -0.04 3.22 3.23 3i9eE1 ALA 20 H 0.04 -0.08 -0.06 -0.55 8.40 7.74 3i9eE1 ALA 20 HA -0.31 -0.02 0.41 -0.75 4.34 3.66 3i9eE1 ALA 20 HB3 -0.67 -0.03 0.12 -0.04 1.41 0.79 3i9eE1 VAL 21 H -0.46 0.49 0.20 -0.55 8.24 7.92 3i9eE1 VAL 21 HA -0.18 -0.24 0.53 -0.75 4.13 3.48 3i9eE1 VAL 21 HB -0.09 -0.06 0.11 -0.04 2.12 2.04 3i9eE1 VAL 21 HG13 -0.12 -0.05 -0.38 -0.04 0.97 0.38 3i9eE1 VAL 21 HG23 -0.06 0.23 0.01 -0.04 0.95 1.09 3i9eE1 PRO 22 HA -0.08 -0.09 0.38 -0.51 4.44 4.13 3i9eE1 PRO 22 HB2 -0.05 0.05 0.02 -0.04 2.28 2.26 3i9eE1 PRO 22 HB3 -0.07 0.00 0.13 -0.04 2.02 2.03 3i9eE1 PRO 22 HG2 -0.04 0.02 0.08 -0.04 2.03 2.05 3i9eE1 PRO 22 HG3 -0.05 0.10 -0.08 -0.04 2.03 1.96 3i9eE1 PRO 22 HD2 -0.05 0.13 0.09 -0.04 3.68 3.81 3i9eE1 PRO 22 HD3 -0.05 0.44 -1.28 -0.04 3.65 2.71 3i9eE1 VAL 23 H -0.05 0.67 0.29 -0.55 8.24 8.60 3i9eE1 VAL 23 HA -0.04 0.30 1.27 -0.75 4.13 4.91 3i9eE1 VAL 23 HB -0.03 -0.23 0.07 -0.04 2.12 1.89 3i9eE1 VAL 23 HG13 -0.04 0.07 -0.13 -0.04 0.97 0.83 3i9eE1 VAL 23 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.76 3i9eE1 THR 24 H -0.04 0.04 0.04 -0.55 8.28 7.77 3i9eE1 THR 24 HA -0.03 0.26 1.07 -0.75 4.39 4.93 3i9eE1 THR 24 HB -0.05 -0.09 0.12 -0.04 4.32 4.27 3i9eE1 THR 24 HG23 -0.04 0.07 -0.18 -0.04 1.22 1.03 3i9eE1 VAL 25 H -0.02 0.28 0.12 -0.55 8.24 8.07 3i9eE1 VAL 25 HA -0.02 0.13 0.52 -0.75 4.13 4.01 3i9eE1 VAL 25 HB -0.00 -0.04 -0.04 -0.04 2.12 2.00 3i9eE1 VAL 25 HG13 -0.00 -0.00 -0.10 -0.04 0.97 0.81 3i9eE1 VAL 25 HG23 -0.01 -0.13 0.04 -0.04 0.95 0.81 3i9eE1 ILE 26 H -0.02 0.61 0.38 -0.55 8.25 8.68 3i9eE1 ILE 26 HA -0.01 -0.22 0.69 -0.75 4.18 3.89 3i9eE1 ILE 26 HB -0.05 0.08 -0.28 -0.04 1.89 1.60 3i9eE1 ILE 26 HG12 -0.05 -0.05 -0.50 -0.04 1.49 0.85 3i9eE1 ILE 26 HG13 -0.07 0.08 -0.29 -0.04 1.21 0.89 3i9eE1 ILE 26 HG23 -0.06 0.06 -0.08 -0.04 0.93 0.81 3i9eE1 ILE 26 HD13 -0.04 -0.01 -0.63 -0.04 0.88 0.16 3i9eE1 LEU 27 H 0.04 0.04 0.04 -0.55 8.37 7.93 3i9eE1 LEU 27 HA 0.06 0.27 0.92 -0.75 4.35 4.85 3i9eE1 LEU 27 HB2 0.09 0.19 -0.14 -0.04 1.64 1.74 3i9eE1 LEU 27 HB3 0.06 -0.09 -0.04 -0.04 1.64 1.52 3i9eE1 LEU 27 HG 0.23 -0.12 0.21 -0.04 1.64 1.93 3i9eE1 LEU 27 HD13 0.11 0.03 -0.00 -0.04 0.93 1.03 3i9eE1 LEU 27 HD23 0.08 -0.02 0.05 -0.04 0.89 0.95 3i9eE1 ALA 28 H 0.10 0.62 0.14 -0.55 8.40 8.71 3i9eE1 ALA 28 HA 0.21 0.40 0.80 -0.75 4.34 5.00 3i9eE1 ALA 28 HB3 0.14 -0.03 0.10 -0.04 1.41 1.57 3i9eE1 GLY 29 H 0.46 0.13 -0.18 -0.55 8.43 8.30 3i9eE1 GLY 29 HA2 0.00 -0.03 0.29 -0.51 4.01 3.76 3i9eE1 GLY 29 HA3 -0.25 -0.06 0.27 -0.51 4.01 3.45 3i9eE1 PRO 30 HA 0.01 0.22 0.49 -0.51 4.44 4.65 3i9eE1 PRO 30 HB2 -0.07 0.01 0.06 -0.04 2.28 2.23 3i9eE1 PRO 30 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 3i9eE1 PRO 30 HG2 -0.06 -0.03 0.08 -0.04 2.03 1.99 3i9eE1 PRO 30 HG3 -0.03 0.05 0.11 -0.04 2.03 2.13 3i9eE1 PRO 30 HD2 -0.17 0.05 0.15 -0.04 3.68 3.67 3i9eE1 PRO 30 HD3 -0.07 0.04 0.20 -0.04 3.65 3.77 3i9eE1 CYS 31 H 0.04 0.21 0.22 -0.55 8.50 8.42 3i9eE1 CYS 31 HA 0.03 0.42 0.97 -0.75 4.58 5.25 3i9eE1 CYS 31 HB2 0.11 -0.19 0.25 -0.04 2.97 3.10 3i9eE1 CYS 31 HB3 0.11 0.01 0.03 -0.04 2.97 3.08 3i9eE1 PRO 32 HA -0.01 -0.25 0.49 -0.51 4.44 4.16 3i9eE1 PRO 32 HB2 -0.01 0.07 0.09 -0.04 2.28 2.39 3i9eE1 PRO 32 HB3 -0.01 -0.00 0.05 -0.04 2.02 2.01 3i9eE1 PRO 32 HG2 -0.02 0.08 0.01 -0.04 2.03 2.06 3i9eE1 PRO 32 HG3 -0.02 -0.08 -0.03 -0.04 2.03 1.86 3i9eE1 PRO 32 HD2 -0.01 0.23 0.04 -0.04 3.68 3.90 3i9eE1 PRO 32 HD3 -0.04 0.33 -0.37 -0.04 3.65 3.53 3i9eE1 VAL 33 H -0.03 -0.22 0.31 -0.55 8.24 7.75 3i9eE1 VAL 33 HA -0.06 0.30 0.51 -0.75 4.13 4.13 3i9eE1 VAL 33 HB -0.08 0.02 0.07 -0.04 2.12 2.09 3i9eE1 VAL 33 HG13 -0.06 -0.11 -0.07 -0.04 0.97 0.68 3i9eE1 VAL 33 HG23 -0.19 0.02 -0.18 -0.04 0.95 0.56 3i9eE1 VAL 34 H -0.10 0.31 0.06 -0.55 8.24 7.96 3i9eE1 VAL 34 HA -0.14 0.14 0.72 -0.75 4.13 4.09 3i9eE1 VAL 34 HB -0.03 -0.05 0.12 -0.04 2.12 2.12 3i9eE1 VAL 34 HG13 -0.01 0.15 -0.12 -0.04 0.97 0.95 3i9eE1 VAL 34 HG23 -0.04 -0.03 -0.30 -0.04 0.95 0.54 3i9eE1 GLN 35 H -0.35 0.35 -0.12 -0.55 8.47 7.80 3i9eE1 GLN 35 HA -1.12 0.05 0.31 -0.75 4.36 2.84 3i9eE1 GLN 35 HB2 -0.19 0.37 0.21 -0.04 2.15 2.50 3i9eE1 GLN 35 HB3 -0.15 -0.12 -0.11 -0.04 2.02 1.60 3i9eE1 GLN 35 HG2 -0.11 -0.29 -0.03 -0.04 2.40 1.93 3i9eE1 GLN 35 HG3 -0.16 -0.08 0.17 -0.04 2.39 2.28 3i9eE1 GLN 35 HE21 0.11 0.03 0.03 -0.04 6.97 7.10 3i9eE1 GLN 35 HE22 0.17 -0.02 0.06 -0.04 7.69 7.86 3i9eE1 ARG 36 H -0.25 0.13 0.08 -0.55 8.46 7.87 3i9eE1 ARG 36 HA -0.14 0.30 1.12 -0.75 4.34 4.87 3i9eE1 ARG 36 HB2 -0.08 -0.05 0.09 -0.04 1.90 1.82 3i9eE1 ARG 36 HB3 -0.10 0.09 0.20 -0.04 1.80 1.94 3i9eE1 ARG 36 HG2 -0.19 0.12 -0.23 -0.04 1.67 1.33 3i9eE1 ARG 36 HG3 -0.40 -0.20 -0.56 -0.04 1.67 0.47 3i9eE1 ARG 36 HD2 -0.05 0.05 -0.11 -0.04 3.22 3.07 3i9eE1 ARG 36 HD3 -0.02 -0.03 -0.04 -0.04 3.22 3.09 3i9eE1 ARG 37 H -0.10 0.02 -0.10 -0.55 8.46 7.72 3i9eE1 ARG 37 HA -0.11 -0.12 0.37 -0.75 4.34 3.73 3i9eE1 ARG 37 HB2 -0.15 -0.08 -0.05 -0.04 1.90 1.58 3i9eE1 ARG 37 HB3 -0.42 0.10 -0.06 -0.04 1.80 1.37 3i9eE1 ARG 37 HG2 -0.03 -0.05 -0.04 -0.04 1.67 1.51 3i9eE1 ARG 37 HG3 -0.02 0.06 -0.04 -0.04 1.67 1.63 3i9eE1 ARG 37 HD2 -0.00 0.06 0.00 -0.04 3.22 3.24 3i9eE1 ARG 37 HD3 -0.06 0.04 0.01 -0.04 3.22 3.18 3i9eE1 THR 38 H -0.09 -0.02 0.13 -0.55 8.28 7.75 3i9eE1 THR 38 HA -0.09 0.30 0.71 -0.75 4.39 4.55 3i9eE1 THR 38 HB -0.03 0.17 0.15 -0.04 4.32 4.56 3i9eE1 THR 38 HG23 -0.02 -0.01 0.12 -0.04 1.22 1.26 3i9eE1 PRO 39 HA -0.06 -0.03 0.27 -0.51 4.44 4.11 3i9eE1 PRO 39 HB2 0.00 0.09 0.03 -0.04 2.28 2.35 3i9eE1 PRO 39 HB3 -0.01 0.01 -0.17 -0.04 2.02 1.81 3i9eE1 PRO 39 HG2 -0.02 0.02 -0.06 -0.04 2.03 1.93 3i9eE1 PRO 39 HG3 -0.01 0.08 -0.00 -0.04 2.03 2.06 3i9eE1 PRO 39 HD2 -0.04 0.07 0.22 -0.04 3.68 3.89 3i9eE1 PRO 39 HD3 -0.06 0.22 0.12 -0.04 3.65 3.90 3i9eE1 GLU 40 H -0.04 -0.11 -0.76 -0.55 8.60 7.14 3i9eE1 GLU 40 HA -0.01 0.29 0.89 -0.75 4.29 4.71 3i9eE1 GLU 40 HB2 -0.01 -0.09 0.05 -0.04 2.09 2.00 3i9eE1 GLU 40 HB3 -0.01 0.06 -0.07 -0.04 1.99 1.93 3i9eE1 GLU 40 HG2 -0.00 0.01 -0.04 -0.04 2.34 2.27 3i9eE1 GLU 40 HG3 -0.00 0.06 -0.00 -0.04 2.34 2.35 3i9eE1 LYS 41 H -0.03 -0.03 0.07 -0.55 8.42 7.88 3i9eE1 LYS 41 HA -0.00 0.19 0.62 -0.75 4.32 4.38 3i9eE1 LYS 41 HB2 -0.01 -0.08 0.14 -0.04 1.87 1.88 3i9eE1 LYS 41 HB3 -0.01 0.01 0.02 -0.04 1.79 1.76 3i9eE1 LYS 41 HG2 0.01 0.02 0.03 -0.04 1.46 1.48 3i9eE1 LYS 41 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 3i9eE1 LYS 41 HD2 0.01 -0.00 0.05 -0.04 1.69 1.71 3i9eE1 LYS 41 HD3 0.01 0.00 0.11 -0.04 1.68 1.77 3i9eE1 LYS 41 HE2 0.01 0.07 0.18 -0.04 2.99 3.21 3i9eE1 LYS 41 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 3i9eE1 ASP 42 H -0.06 -0.03 -0.10 -0.55 8.40 7.66 3i9eE1 ASP 42 HA -0.01 0.22 0.93 -0.75 4.63 5.01 3i9eE1 ASP 42 HB2 -0.37 0.29 -0.04 -0.04 2.71 2.55 3i9eE1 ASP 42 HB3 -0.28 -0.03 -0.02 -0.04 2.70 2.33 3i9eE1 GLY 43 H -0.05 -0.08 -0.07 -0.55 8.43 7.68 3i9eE1 GLY 43 HA2 0.03 0.14 0.26 -0.51 4.01 3.93 3i9eE1 GLY 43 HA3 0.09 0.20 0.72 -0.51 4.01 4.51 3i9eE1 TYR 44 H -0.27 0.20 -0.32 -0.55 8.29 7.35 3i9eE1 TYR 44 HA 0.01 0.18 0.69 -0.75 4.56 4.68 3i9eE1 TYR 44 HB2 0.01 -0.02 0.06 -0.04 3.06 3.07 3i9eE1 TYR 44 HB3 0.01 0.08 -0.24 -0.04 2.98 2.79 3i9eE1 TYR 44 HD2 0.01 0.08 -0.31 -0.04 7.15 6.88 3i9eE1 TYR 44 HE2 0.01 -0.02 -0.18 -0.04 6.85 6.62 3i9eE1 THR 45 H 0.18 0.16 0.15 -0.55 8.28 8.22 3i9eE1 THR 45 HA -0.11 0.53 1.23 -0.75 4.39 5.29 3i9eE1 THR 45 HB 0.05 -0.11 0.11 -0.04 4.32 4.33 3i9eE1 THR 45 HG23 -0.02 0.04 0.02 -0.04 1.22 1.22 3i9eE1 ALA 46 H -0.06 0.63 0.23 -0.55 8.40 8.66 3i9eE1 ALA 46 HA 0.11 -0.04 0.61 -0.75 4.34 4.26 3i9eE1 ALA 46 HB3 0.20 -0.04 -0.05 -0.04 1.41 1.48 3i9eE1 VAL 47 H 0.09 -0.21 0.14 -0.55 8.24 7.71 3i9eE1 VAL 47 HA -0.06 0.18 0.93 -0.75 4.13 4.43 3i9eE1 VAL 47 HB -0.04 0.15 0.05 -0.04 2.12 2.24 3i9eE1 VAL 47 HG13 -0.14 0.02 -0.16 -0.04 0.97 0.64 3i9eE1 VAL 47 HG23 0.17 -0.05 -0.01 -0.04 0.95 1.03 3i9eE1 GLN 48 H -0.05 0.00 -0.02 -0.55 8.47 7.85 3i9eE1 GLN 48 HA 0.02 0.07 0.22 -0.75 4.36 3.91 3i9eE1 GLN 48 HB2 -0.09 -0.08 -0.07 -0.04 2.15 1.86 3i9eE1 GLN 48 HB3 -0.03 0.10 -0.17 -0.04 2.02 1.89 3i9eE1 GLN 48 HG2 0.01 -0.01 -0.13 -0.04 2.40 2.23 3i9eE1 GLN 48 HG3 -0.02 -0.11 -0.08 -0.04 2.39 2.14 3i9eE1 GLN 48 HE21 0.02 0.04 -0.08 -0.04 6.97 6.92 3i9eE1 GLN 48 HE22 0.02 -0.06 -0.08 -0.04 7.69 7.53 3i9eE1 LEU 49 H 0.03 0.44 0.24 -0.55 8.37 8.53 3i9eE1 LEU 49 HA 0.01 0.14 1.25 -0.75 4.35 5.00 3i9eE1 LEU 49 HB2 0.07 0.07 0.07 -0.04 1.64 1.81 3i9eE1 LEU 49 HB3 0.10 0.08 -0.04 -0.04 1.64 1.74 3i9eE1 LEU 49 HG 0.08 0.06 -0.06 -0.04 1.64 1.68 3i9eE1 LEU 49 HD13 0.08 0.05 -0.09 -0.04 0.93 0.93 3i9eE1 LEU 49 HD23 0.14 -0.04 -0.07 -0.04 0.89 0.88 3i9eE1 GLY 50 H 0.06 0.32 0.20 -0.55 8.43 8.47 3i9eE1 GLY 50 HA2 0.07 -0.20 0.27 -0.51 4.01 3.65 3i9eE1 GLY 50 HA3 0.04 0.20 0.55 -0.51 4.01 4.29 3i9eE1 PHE 51 H 0.16 -0.08 -0.24 -0.55 8.34 7.63 3i9eE1 PHE 51 HA 0.01 0.37 0.78 -0.75 4.62 5.03 3i9eE1 PHE 51 HB2 0.01 0.10 -0.14 -0.04 3.15 3.08 3i9eE1 PHE 51 HB3 0.01 -0.13 0.14 -0.04 3.06 3.04 3i9eE1 PHE 51 HD2 0.01 0.01 0.01 -0.04 7.28 7.27 3i9eE1 PHE 51 HE2 0.01 0.11 0.06 -0.04 7.38 7.51 3i9eE1 PHE 51 HZ 0.01 0.00 0.16 -0.04 7.32 7.45 3i9eE1 LEU 52 H 0.41 0.06 0.10 -0.55 8.37 8.39 3i9eE1 LEU 52 HA -0.22 0.06 0.37 -0.75 4.35 3.81 3i9eE1 LEU 52 HB2 0.12 -0.16 0.11 -0.04 1.64 1.67 3i9eE1 LEU 52 HB3 0.04 0.03 0.00 -0.04 1.64 1.67 3i9eE1 LEU 52 HG 0.60 0.01 0.14 -0.04 1.64 2.35 3i9eE1 LEU 52 HD13 0.18 -0.00 0.04 -0.04 0.93 1.11 3i9eE1 LEU 52 HD23 0.12 0.01 0.05 -0.04 0.89 1.03 3i9eE1 PRO 53 HA -0.04 0.22 0.44 -0.51 4.44 4.55 3i9eE1 PRO 53 HB2 -0.03 0.02 0.11 -0.04 2.28 2.34 3i9eE1 PRO 53 HB3 -0.06 0.06 0.11 -0.04 2.02 2.10 3i9eE1 PRO 53 HG2 -0.04 -0.18 0.16 -0.04 2.03 1.93 3i9eE1 PRO 53 HG3 -0.06 0.03 0.10 -0.04 2.03 2.06 3i9eE1 PRO 53 HD2 -0.13 -0.04 0.20 -0.04 3.68 3.67 3i9eE1 PRO 53 HD3 -0.18 0.20 0.11 -0.04 3.65 3.74 3i9eE1 GLN 54 H -0.02 -0.05 0.06 -0.55 8.47 7.91 3i9eE1 GLN 54 HA -0.00 -0.07 0.30 -0.75 4.36 3.83 3i9eE1 GLN 54 HB2 0.01 0.03 0.03 -0.04 2.15 2.18 3i9eE1 GLN 54 HB3 0.01 -0.07 0.10 -0.04 2.02 2.01 3i9eE1 GLN 54 HG2 0.01 0.26 -1.03 -0.04 2.40 1.59 3i9eE1 GLN 54 HG3 0.02 -0.04 -0.16 -0.04 2.39 2.17 3i9eE1 GLN 54 HE21 -0.02 0.02 0.05 -0.04 6.97 6.99 3i9eE1 GLN 54 HE22 -0.01 0.04 0.12 -0.04 7.69 7.79 3i9eE1 ASN 55 H 0.01 -0.03 0.14 -0.55 8.53 8.10 3i9eE1 ASN 55 HA 0.01 -0.06 0.37 -0.75 4.76 4.33 3i9eE1 ASN 55 HB2 0.01 0.92 0.46 -0.04 2.88 4.23 3i9eE1 ASN 55 HB3 0.01 -0.36 0.25 -0.04 2.79 2.65 3i9eE1 ASN 55 HD21 0.02 0.01 -0.07 -0.04 7.03 6.94 3i9eE1 ASN 55 HD22 0.01 -0.25 -0.05 -0.04 7.74 7.42 3i9eE1 PRO 56 HA 0.00 0.13 0.38 -0.51 4.44 4.44 3i9eE1 PRO 56 HB2 0.00 0.04 0.16 -0.04 2.28 2.45 3i9eE1 PRO 56 HB3 0.00 0.01 0.10 -0.04 2.02 2.09 3i9eE1 PRO 56 HG2 0.01 0.08 -0.13 -0.04 2.03 1.94 3i9eE1 PRO 56 HG3 0.00 0.02 0.03 -0.04 2.03 2.05 3i9eE1 PRO 56 HD2 0.01 0.06 0.13 -0.04 3.68 3.84 3i9eE1 PRO 56 HD3 0.00 0.06 0.14 -0.04 3.65 3.81 3i9eE1 LYS 57 H 0.01 0.09 -1.84 -0.55 8.42 6.12 3i9eE1 LYS 57 HA 0.01 -0.04 0.34 -0.75 4.32 3.87 3i9eE1 LYS 57 HB2 0.01 0.43 0.76 -0.04 1.87 3.03 3i9eE1 LYS 57 HB3 0.01 -0.05 0.14 -0.04 1.79 1.84 3i9eE1 LYS 57 HG2 0.01 -0.00 -0.29 -0.04 1.46 1.13 3i9eE1 LYS 57 HG3 0.01 -0.04 -0.00 -0.04 1.46 1.38 3i9eE1 LYS 57 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 3i9eE1 LYS 57 HD3 0.01 -0.01 0.01 -0.04 1.68 1.64 3i9eE1 LYS 57 HE2 0.01 -0.06 -0.08 -0.04 2.99 2.82 3i9eE1 LYS 57 HE3 0.01 0.20 0.02 -0.04 2.99 3.18 3i9eE1 ARG 58 H 0.01 0.03 0.21 -0.55 8.46 8.15 3i9eE1 ARG 58 HA 0.01 0.18 0.63 -0.75 4.34 4.40 3i9eE1 ARG 58 HB2 0.01 0.03 0.00 -0.04 1.90 1.90 3i9eE1 ARG 58 HB3 0.01 -0.00 0.13 -0.04 1.80 1.90 3i9eE1 ARG 58 HG2 0.01 0.11 -0.07 -0.04 1.67 1.68 3i9eE1 ARG 58 HG3 0.01 -0.09 -0.22 -0.04 1.67 1.33 3i9eE1 ARG 58 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 3i9eE1 ARG 58 HD3 0.01 0.00 0.01 -0.04 3.22 3.20 3i9eE1 VAL 59 H 0.01 -0.25 0.17 -0.55 8.24 7.62 3i9eE1 VAL 59 HA 0.01 0.08 0.43 -0.75 4.13 3.90 3i9eE1 VAL 59 HB 0.01 0.06 0.22 -0.04 2.12 2.37 3i9eE1 VAL 59 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 3i9eE1 VAL 59 HG23 0.01 -0.03 0.13 -0.04 0.95 1.02 3i9eE1 ASN 60 H 0.01 0.31 0.23 -0.55 8.53 8.53 3i9eE1 ASN 60 HA 0.01 0.04 0.19 -0.75 4.76 4.25 3i9eE1 ASN 60 HB2 0.01 -0.04 0.17 -0.04 2.88 2.98 3i9eE1 ASN 60 HB3 0.01 0.08 0.15 -0.04 2.79 2.99 3i9eE1 ASN 60 HD21 0.01 0.02 0.02 -0.04 7.03 7.05 3i9eE1 ASN 60 HD22 0.01 0.05 0.07 -0.04 7.74 7.82 3i9eE1 ARG 61 H 0.01 0.03 0.06 -0.55 8.46 8.01 3i9eE1 ARG 61 HA 0.01 0.28 0.96 -0.75 4.34 4.84 3i9eE1 ARG 61 HB2 0.01 -0.04 0.19 -0.04 1.90 2.02 3i9eE1 ARG 61 HB3 0.01 -0.00 0.05 -0.04 1.80 1.82 3i9eE1 ARG 61 HG2 0.01 0.11 -0.20 -0.04 1.67 1.55 3i9eE1 ARG 61 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.57 3i9eE1 ARG 61 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 3i9eE1 ARG 61 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 3i9eE1 PRO 62 HA 0.02 0.03 0.35 -0.51 4.44 4.33 3i9eE1 PRO 62 HB2 0.02 0.00 0.00 -0.04 2.28 2.26 3i9eE1 PRO 62 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 3i9eE1 PRO 62 HG2 0.02 0.06 0.07 -0.04 2.03 2.14 3i9eE1 PRO 62 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 3i9eE1 PRO 62 HD2 0.01 -0.10 0.18 -0.04 3.68 3.73 3i9eE1 PRO 62 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 3i9eE1 LEU 63 H 0.02 -0.05 -0.55 -0.55 8.37 7.25 3i9eE1 LEU 63 HA 0.03 -0.00 0.28 -0.75 4.35 3.91 3i9eE1 LEU 63 HB2 0.03 -0.03 -0.00 -0.04 1.64 1.59 3i9eE1 LEU 63 HB3 0.02 0.08 -0.05 -0.04 1.64 1.65 3i9eE1 LEU 63 HG 0.03 0.50 -0.12 -0.04 1.64 2.01 3i9eE1 LEU 63 HD13 0.04 -0.15 0.17 -0.04 0.93 0.95 3i9eE1 LEU 63 HD23 0.02 0.03 0.02 -0.04 0.89 0.92 3i9eE1 LYS 64 H 0.05 0.07 0.32 -0.55 8.42 8.31 3i9eE1 LYS 64 HA 0.10 -0.04 0.45 -0.75 4.32 4.07 3i9eE1 LYS 64 HB2 0.07 0.05 -0.24 -0.04 1.87 1.71 3i9eE1 LYS 64 HB3 0.08 0.10 0.50 -0.04 1.79 2.43 3i9eE1 LYS 64 HG2 0.21 -0.13 0.20 -0.04 1.46 1.69 3i9eE1 LYS 64 HG3 0.13 -0.02 0.10 -0.04 1.46 1.62 3i9eE1 LYS 64 HD2 0.09 0.10 0.12 -0.04 1.69 1.96 3i9eE1 LYS 64 HD3 0.14 -0.08 0.07 -0.04 1.68 1.77 3i9eE1 LYS 64 HE2 0.06 -0.03 -0.03 -0.04 2.99 2.95 3i9eE1 LYS 64 HE3 0.05 0.14 0.01 -0.04 2.99 3.15 3i9eE1 GLY 65 H 0.06 0.11 0.12 -0.55 8.43 8.18 3i9eE1 GLY 65 HA2 0.06 0.13 0.41 -0.51 4.01 4.10 3i9eE1 GLY 65 HA3 0.05 0.02 0.31 -0.51 4.01 3.88 3i9eE1 HIS 66 H 0.18 -0.15 -0.97 -0.55 8.41 6.92 3i9eE1 HIS 66 HA -0.01 -0.01 0.25 -0.75 4.63 4.11 3i9eE1 HIS 66 HB2 0.02 -0.03 0.07 -0.04 3.26 3.28 3i9eE1 HIS 66 HB3 0.11 0.09 0.09 -0.04 3.20 3.44 3i9eE1 HIS 66 HD2 0.15 0.01 0.02 -0.04 6.97 7.11 3i9eE1 HIS 66 HE1 -0.36 -0.02 -0.07 -0.04 7.75 7.26 3i9eE1 PHE 67 H 0.06 0.19 -0.05 -0.55 8.34 7.98 3i9eE1 PHE 67 HA -0.36 -0.04 0.40 -0.75 4.62 3.87 3i9eE1 PHE 67 HB2 -0.16 0.12 0.11 -0.04 3.15 3.17 3i9eE1 PHE 67 HB3 -0.14 0.08 -0.09 -0.04 3.06 2.87 3i9eE1 PHE 67 HD2 -0.25 0.06 -0.03 -0.04 7.28 7.03 3i9eE1 PHE 67 HE2 -0.05 -0.01 -0.02 -0.04 7.38 7.25 3i9eE1 PHE 67 HZ -0.04 -0.05 -0.02 -0.04 7.32 7.16 3i9eE1 ALA 68 H -0.09 0.09 0.24 -0.55 8.40 8.10 3i9eE1 ALA 68 HA 0.01 0.09 0.41 -0.75 4.34 4.09 3i9eE1 ALA 68 HB3 -0.01 -0.01 0.20 -0.04 1.41 1.55 3i9eE1 LYS 69 H 0.04 0.14 0.65 -0.55 8.42 8.69 3i9eE1 LYS 69 HA 0.02 0.03 0.46 -0.75 4.32 4.08 3i9eE1 LYS 69 HB2 0.06 0.04 -0.32 -0.04 1.87 1.61 3i9eE1 LYS 69 HB3 0.01 -0.03 -0.06 -0.04 1.79 1.67 3i9eE1 LYS 69 HG2 0.01 -0.08 0.11 -0.04 1.46 1.45 3i9eE1 LYS 69 HG3 0.03 0.38 -0.02 -0.04 1.46 1.81 3i9eE1 LYS 69 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.59 3i9eE1 LYS 69 HD3 0.02 -0.03 0.06 -0.04 1.68 1.69 3i9eE1 LYS 69 HE2 0.14 -0.01 -0.20 -0.04 2.99 2.88 3i9eE1 LYS 69 HE3 0.07 0.03 -0.03 -0.04 2.99 3.01 3i9eE1 ALA 70 H 0.05 0.33 0.32 -0.55 8.40 8.55 3i9eE1 ALA 70 HA 0.02 0.16 0.30 -0.75 4.34 4.07 3i9eE1 ALA 70 HB3 0.05 0.02 0.16 -0.04 1.41 1.60 3i9eE1 GLY 71 H 0.01 1.15 -0.41 -0.55 8.43 8.63 3i9eE1 GLY 71 HA2 0.01 -0.12 0.23 -0.51 4.01 3.62 3i9eE1 GLY 71 HA3 -0.00 0.03 0.26 -0.51 4.01 3.80 3i9eE1 VAL 72 H 0.01 -0.02 0.21 -0.55 8.24 7.89 3i9eE1 VAL 72 HA 0.01 -0.10 0.39 -0.75 4.13 3.67 3i9eE1 VAL 72 HB -0.00 0.09 -0.07 -0.04 2.12 2.10 3i9eE1 VAL 72 HG13 0.00 -0.01 -0.03 -0.04 0.97 0.90 3i9eE1 VAL 72 HG23 0.00 -0.07 -0.08 -0.04 0.95 0.77 3i9eE1 GLU 73 H 0.02 0.22 -0.19 -0.55 8.60 8.10 3i9eE1 GLU 73 HA 0.02 -0.03 0.18 -0.75 4.29 3.70 3i9eE1 GLU 73 HB2 0.02 -0.16 0.00 -0.04 2.09 1.91 3i9eE1 GLU 73 HB3 0.02 0.02 -0.07 -0.04 1.99 1.92 3i9eE1 GLU 73 HG2 0.03 -0.05 -0.07 -0.04 2.34 2.20 3i9eE1 GLU 73 HG3 0.03 0.03 -0.02 -0.04 2.34 2.34 3i9eE1 PRO 74 HA 0.01 0.73 0.85 -0.51 4.44 5.52 3i9eE1 PRO 74 HB2 0.06 -0.52 -0.21 -0.04 2.28 1.57 3i9eE1 PRO 74 HB3 0.00 0.33 -0.04 -0.04 2.02 2.27 3i9eE1 PRO 74 HG2 0.04 -0.21 -0.12 -0.04 2.03 1.70 3i9eE1 PRO 74 HG3 0.03 0.04 0.02 -0.04 2.03 2.09 3i9eE1 PRO 74 HD2 0.02 -0.04 0.11 -0.04 3.68 3.73 3i9eE1 PRO 74 HD3 0.01 0.18 0.04 -0.04 3.65 3.84 3i9eE1 VAL 75 H 0.05 0.50 0.13 -0.55 8.24 8.36 3i9eE1 VAL 75 HA 0.03 0.08 0.40 -0.75 4.13 3.89 3i9eE1 VAL 75 HB 0.06 -0.07 0.00 -0.04 2.12 2.08 3i9eE1 VAL 75 HG13 0.03 -0.02 0.00 -0.04 0.97 0.94 3i9eE1 VAL 75 HG23 0.05 0.04 -0.02 -0.04 0.95 0.98 3i9eE1 ARG 76 H 0.10 0.09 -0.15 -0.55 8.46 7.95 3i9eE1 ARG 76 HA 0.04 0.20 1.06 -0.75 4.34 4.89 3i9eE1 ARG 76 HB2 0.07 -0.01 0.13 -0.04 1.90 2.04 3i9eE1 ARG 76 HB3 0.03 0.02 0.06 -0.04 1.80 1.87 3i9eE1 ARG 76 HG2 0.02 -0.00 -0.03 -0.04 1.67 1.62 3i9eE1 ARG 76 HG3 0.03 0.08 -0.44 -0.04 1.67 1.30 3i9eE1 ARG 76 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.17 3i9eE1 ARG 76 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 3i9eE1 ILE 77 H 0.04 0.35 -0.08 -0.55 8.25 8.02 3i9eE1 ILE 77 HA 0.06 -0.04 0.51 -0.75 4.18 3.96 3i9eE1 ILE 77 HB 0.02 -0.07 -0.12 -0.04 1.89 1.69 3i9eE1 ILE 77 HG12 0.03 0.06 -0.06 -0.04 1.49 1.48 3i9eE1 ILE 77 HG13 0.03 0.13 0.01 -0.04 1.21 1.33 3i9eE1 ILE 77 HG23 0.03 0.07 -0.09 -0.04 0.93 0.90 3i9eE1 ILE 77 HD13 0.03 -0.15 -0.09 -0.04 0.88 0.63 3i9eE1 LEU 78 H 0.03 -0.08 -0.39 -0.55 8.37 7.39 3i9eE1 LEU 78 HA 0.02 -0.09 0.27 -0.75 4.35 3.79 3i9eE1 LEU 78 HB2 0.01 -0.05 0.02 -0.04 1.64 1.58 3i9eE1 LEU 78 HB3 0.01 0.10 -0.10 -0.04 1.64 1.61 3i9eE1 LEU 78 HG 0.00 -0.03 -0.04 -0.04 1.64 1.53 3i9eE1 LEU 78 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.88 3i9eE1 LEU 78 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.74 3i9eE1 ARG 79 H 0.02 -0.04 0.07 -0.55 8.46 7.95 3i9eE1 ARG 79 HA 0.02 -0.15 0.42 -0.75 4.34 3.87 3i9eE1 ARG 79 HB2 0.01 0.19 -0.42 -0.04 1.90 1.63 3i9eE1 ARG 79 HB3 0.01 0.24 -0.02 -0.04 1.80 2.00 3i9eE1 ARG 79 HG2 -0.01 0.05 -0.08 -0.04 1.67 1.60 3i9eE1 ARG 79 HG3 0.00 -0.07 -0.00 -0.04 1.67 1.56 3i9eE1 ARG 79 HD2 -0.01 0.01 -0.30 -0.04 3.22 2.88 3i9eE1 ARG 79 HD3 -0.01 0.02 -0.12 -0.04 3.22 3.07 3i9eE1 GLU 80 H 0.04 0.04 0.05 -0.55 8.60 8.18 3i9eE1 GLU 80 HA 0.06 0.34 0.28 -0.75 4.29 4.22 3i9eE1 GLU 80 HB2 0.11 -0.20 0.02 -0.04 2.09 1.98 3i9eE1 GLU 80 HB3 0.07 -0.04 -0.21 -0.04 1.99 1.76 3i9eE1 GLU 80 HG2 0.06 -0.09 -0.04 -0.04 2.34 2.23 3i9eE1 GLU 80 HG3 0.08 0.09 -0.13 -0.04 2.34 2.34 3i9eE1 ILE 81 H 0.12 -0.32 0.16 -0.55 8.25 7.66 3i9eE1 ILE 81 HA 0.04 0.32 1.13 -0.75 4.18 4.91 3i9eE1 ILE 81 HB 0.24 -0.11 0.05 -0.04 1.89 2.03 3i9eE1 ILE 81 HG12 0.15 0.01 -0.31 -0.04 1.49 1.30 3i9eE1 ILE 81 HG13 0.17 -0.05 -0.05 -0.04 1.21 1.23 3i9eE1 ILE 81 HG23 -0.13 0.05 -0.09 -0.04 0.93 0.73 3i9eE1 ILE 81 HD13 0.02 0.09 -0.08 -0.04 0.88 0.87 3i9eE1 ARG 82 H 0.15 -0.25 0.21 -0.55 8.46 8.02 3i9eE1 ARG 82 HA 0.16 0.14 0.64 -0.75 4.34 4.53 3i9eE1 ARG 82 HB2 0.04 0.59 0.38 -0.04 1.90 2.88 3i9eE1 ARG 82 HB3 0.05 0.02 0.07 -0.04 1.80 1.91 3i9eE1 ARG 82 HG2 0.10 -0.15 -0.13 -0.04 1.67 1.46 3i9eE1 ARG 82 HG3 -0.01 0.00 -0.10 -0.04 1.67 1.53 3i9eE1 ARG 82 HD2 0.06 0.05 -0.01 -0.04 3.22 3.27 3i9eE1 ARG 82 HD3 0.21 0.02 0.04 -0.04 3.22 3.46 3i9eE1 ASP 83 H 0.13 0.81 0.33 -0.55 8.40 9.12 3i9eE1 ASP 83 HA 0.08 -0.06 0.29 -0.75 4.63 4.19 3i9eE1 ASP 83 HB2 0.06 0.26 -0.04 -0.04 2.71 2.96 3i9eE1 ASP 83 HB3 0.06 0.00 0.21 -0.04 2.70 2.94 3i9eE1 PHE 84 H 0.18 -0.04 -0.32 -0.55 8.34 7.62 3i9eE1 PHE 84 HA -0.00 0.28 0.67 -0.75 4.62 4.81 3i9eE1 PHE 84 HB2 0.01 0.36 -0.31 -0.04 3.15 3.17 3i9eE1 PHE 84 HB3 0.01 -0.26 -0.10 -0.04 3.06 2.67 3i9eE1 PHE 84 HD2 -0.01 0.07 -0.11 -0.04 7.28 7.19 3i9eE1 PHE 84 HE2 -0.03 0.05 -0.10 -0.04 7.38 7.26 3i9eE1 PHE 84 HZ -0.06 0.01 -0.04 -0.04 7.32 7.18 3i9eE1 ASN 85 H -0.20 0.25 -0.10 -0.55 8.53 7.93 3i9eE1 ASN 85 HA -0.28 0.13 0.66 -0.75 4.76 4.52 3i9eE1 ASN 85 HB2 -0.06 -0.04 -0.20 -0.04 2.88 2.54 3i9eE1 ASN 85 HB3 -0.10 0.03 0.17 -0.04 2.79 2.84 3i9eE1 ASN 85 HD21 -0.05 -0.03 -0.00 -0.04 7.03 6.91 3i9eE1 ASN 85 HD22 -0.03 -0.03 -0.08 -0.04 7.74 7.56 3i9eE1 PRO 86 HA -0.33 0.15 0.38 -0.51 4.44 4.13 3i9eE1 PRO 86 HB2 -0.18 -0.07 -0.01 -0.04 2.28 1.98 3i9eE1 PRO 86 HB3 -0.49 0.07 0.01 -0.04 2.02 1.57 3i9eE1 PRO 86 HG2 -0.23 -0.06 -0.14 -0.04 2.03 1.56 3i9eE1 PRO 86 HG3 -0.27 0.11 -0.09 -0.04 2.03 1.74 3i9eE1 PRO 86 HD2 -0.37 0.16 0.05 -0.04 3.68 3.47 3i9eE1 PRO 86 HD3 -1.07 0.12 -0.15 -0.04 3.65 2.51 3i9eE1 GLU 87 H -0.10 0.20 0.02 -0.55 8.60 8.17 3i9eE1 GLU 87 HA -0.06 0.15 0.60 -0.75 4.29 4.23 3i9eE1 GLU 87 HB2 -0.03 0.03 0.19 -0.04 2.09 2.24 3i9eE1 GLU 87 HB3 -0.04 -0.00 0.12 -0.04 1.99 2.03 3i9eE1 GLU 87 HG2 -0.04 -0.09 0.09 -0.04 2.34 2.26 3i9eE1 GLU 87 HG3 -0.03 0.14 0.18 -0.04 2.34 2.59 3i9eE1 GLY 88 H -0.11 0.43 -1.00 -0.55 8.43 7.20 3i9eE1 GLY 88 HA2 -0.08 -0.00 0.14 -0.51 4.01 3.55 3i9eE1 GLY 88 HA3 -0.04 0.02 0.21 -0.51 4.01 3.69 3i9eE1 ASP 89 H -0.06 -0.00 -0.82 -0.55 8.40 6.98 3i9eE1 ASP 89 HA -0.03 -0.03 0.49 -0.75 4.63 4.31 3i9eE1 ASP 89 HB2 -0.01 0.18 -0.03 -0.04 2.71 2.81 3i9eE1 ASP 89 HB3 -0.02 0.05 0.03 -0.04 2.70 2.73 3i9eE1 THR 90 H -0.02 -0.04 0.14 -0.55 8.28 7.81 3i9eE1 THR 90 HA 0.00 0.15 0.15 -0.75 4.39 3.94 3i9eE1 THR 90 HB -0.00 0.12 -0.14 -0.04 4.32 4.26 3i9eE1 THR 90 HG23 0.00 0.00 -0.29 -0.04 1.22 0.90 3i9eE1 VAL 91 H 0.04 0.49 0.17 -0.55 8.24 8.39 3i9eE1 VAL 91 HA 0.05 -0.02 0.61 -0.75 4.13 4.02 3i9eE1 VAL 91 HB 0.12 0.08 0.19 -0.04 2.12 2.47 3i9eE1 VAL 91 HG13 0.13 0.01 -0.17 -0.04 0.97 0.90 3i9eE1 VAL 91 HG23 0.19 -0.01 -0.03 -0.04 0.95 1.06 3i9eE1 THR 92 H 0.03 0.08 0.17 -0.55 8.28 8.01 3i9eE1 THR 92 HA 0.03 0.12 0.34 -0.75 4.39 4.11 3i9eE1 THR 92 HB 0.02 -0.51 0.23 -0.04 4.32 4.02 3i9eE1 THR 92 HG23 0.02 0.04 0.04 -0.04 1.22 1.27 3i9eE1 VAL 93 H 0.04 -0.13 0.12 -0.55 8.24 7.72 3i9eE1 VAL 93 HA 0.16 0.19 0.33 -0.75 4.13 4.06 3i9eE1 VAL 93 HB 0.07 -0.03 -0.22 -0.04 2.12 1.89 3i9eE1 VAL 93 HG13 0.09 -0.03 -0.33 -0.04 0.97 0.65 3i9eE1 VAL 93 HG23 0.11 0.11 0.23 -0.04 0.95 1.35 3i9eE1 GLU 94 H 0.04 0.18 0.11 -0.55 8.60 8.39 3i9eE1 GLU 94 HA 0.06 0.25 0.41 -0.75 4.29 4.25 3i9eE1 GLU 94 HB2 0.01 -0.04 0.08 -0.04 2.09 2.11 3i9eE1 GLU 94 HB3 0.01 0.05 0.14 -0.04 1.99 2.15 3i9eE1 GLU 94 HG2 0.03 0.06 0.04 -0.04 2.34 2.43 3i9eE1 GLU 94 HG3 0.03 -0.01 0.05 -0.04 2.34 2.36 3i9eE1 ILE 95 H -0.05 -0.11 -1.00 -0.55 8.25 6.54 3i9eE1 ILE 95 HA -0.14 0.03 0.36 -0.75 4.18 3.68 3i9eE1 ILE 95 HB -0.72 0.15 -0.13 -0.04 1.89 1.15 3i9eE1 ILE 95 HG12 -0.02 0.08 -0.03 -0.04 1.49 1.48 3i9eE1 ILE 95 HG13 -0.04 -0.05 0.01 -0.04 1.21 1.09 3i9eE1 ILE 95 HG23 -0.37 0.00 0.04 -0.04 0.93 0.56 3i9eE1 ILE 95 HD13 0.01 -0.11 -0.15 -0.04 0.88 0.59 3i9eE1 PHE 96 H 0.02 0.30 -0.46 -0.55 8.34 7.65 3i9eE1 PHE 96 HA 0.00 0.12 0.90 -0.75 4.62 4.89 3i9eE1 PHE 96 HB2 0.00 0.07 0.03 -0.04 3.15 3.21 3i9eE1 PHE 96 HB3 -0.00 -0.00 -0.18 -0.04 3.06 2.83 3i9eE1 PHE 96 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.18 3i9eE1 PHE 96 HE2 -0.04 0.01 -0.18 -0.04 7.38 7.13 3i9eE1 PHE 96 HZ -0.08 0.31 -0.32 -0.04 7.32 7.19 3i9eE1 LYS 97 H 0.11 0.17 0.12 -0.55 8.42 8.26 3i9eE1 LYS 97 HA 0.06 0.13 0.72 -0.75 4.32 4.47 3i9eE1 LYS 97 HB2 0.04 -0.02 0.10 -0.04 1.87 1.95 3i9eE1 LYS 97 HB3 0.04 0.03 0.08 -0.04 1.79 1.89 3i9eE1 LYS 97 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 3i9eE1 LYS 97 HG3 0.02 0.02 -0.17 -0.04 1.46 1.29 3i9eE1 LYS 97 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3i9eE1 LYS 97 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 3i9eE1 LYS 97 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 3i9eE1 LYS 97 HE3 -0.00 0.06 -0.03 -0.04 2.99 2.97 3i9eE1 PRO 98 HA 0.03 0.14 0.28 -0.51 4.44 4.38 3i9eE1 PRO 98 HB2 0.02 -0.03 0.03 -0.04 2.28 2.26 3i9eE1 PRO 98 HB3 0.02 0.27 0.12 -0.04 2.02 2.39 3i9eE1 PRO 98 HG2 0.03 -0.00 0.11 -0.04 2.03 2.12 3i9eE1 PRO 98 HG3 0.03 -0.07 0.03 -0.04 2.03 1.98 3i9eE1 PRO 98 HD2 0.03 0.07 0.19 -0.04 3.68 3.93 3i9eE1 PRO 98 HD3 0.05 0.18 0.21 -0.04 3.65 4.05 3i9eE1 GLY 99 H 0.01 0.62 0.23 -0.55 8.43 8.75 3i9eE1 GLY 99 HA2 0.01 -0.03 0.38 -0.51 4.01 3.87 3i9eE1 GLY 99 HA3 0.02 0.03 0.49 -0.51 4.01 4.03 3i9eE1 GLU 100 H 0.04 0.27 -0.62 -0.55 8.60 7.75 3i9eE1 GLU 100 HA 0.04 0.03 0.47 -0.75 4.29 4.07 3i9eE1 GLU 100 HB2 0.12 0.08 0.04 -0.04 2.09 2.29 3i9eE1 GLU 100 HB3 0.12 -0.05 0.13 -0.04 1.99 2.14 3i9eE1 GLU 100 HG2 0.06 -0.06 0.06 -0.04 2.34 2.35 3i9eE1 GLU 100 HG3 0.07 0.23 0.05 -0.04 2.34 2.65 3i9eE1 ARG 101 H 0.04 0.18 0.21 -0.55 8.46 8.34 3i9eE1 ARG 101 HA -0.01 0.21 0.88 -0.75 4.34 4.67 3i9eE1 ARG 101 HB2 0.01 -0.00 -0.04 -0.04 1.90 1.83 3i9eE1 ARG 101 HB3 0.00 -0.12 -0.04 -0.04 1.80 1.60 3i9eE1 ARG 101 HG2 -0.00 -0.07 -0.07 -0.04 1.67 1.49 3i9eE1 ARG 101 HG3 -0.01 0.02 -0.37 -0.04 1.67 1.26 3i9eE1 ARG 101 HD2 -0.01 0.08 -0.06 -0.04 3.22 3.19 3i9eE1 ARG 101 HD3 -0.00 -0.00 -0.13 -0.04 3.22 3.04 3i9eE1 VAL 102 H -0.05 0.68 0.09 -0.55 8.24 8.42 3i9eE1 VAL 102 HA -0.02 0.08 0.95 -0.75 4.13 4.39 3i9eE1 VAL 102 HB -0.15 0.09 0.06 -0.04 2.12 2.07 3i9eE1 VAL 102 HG13 -0.29 -0.01 -0.33 -0.04 0.97 0.30 3i9eE1 VAL 102 HG23 -0.14 0.02 -0.29 -0.04 0.95 0.50 3i9eE1 ASP 103 H -0.07 0.59 0.03 -0.55 8.40 8.41 3i9eE1 ASP 103 HA -0.04 0.13 0.77 -0.75 4.63 4.73 3i9eE1 ASP 103 HB2 -0.03 0.03 -0.12 -0.04 2.71 2.55 3i9eE1 ASP 103 HB3 -0.03 0.07 -0.13 -0.04 2.70 2.57 3i9eE1 VAL 104 H -0.05 0.41 0.24 -0.55 8.24 8.28 3i9eE1 VAL 104 HA -0.07 0.43 1.13 -0.75 4.13 4.86 3i9eE1 VAL 104 HB -0.06 -0.06 0.05 -0.04 2.12 2.02 3i9eE1 VAL 104 HG13 -0.07 0.02 -0.17 -0.04 0.97 0.71 3i9eE1 VAL 104 HG23 -0.09 -0.01 -0.18 -0.04 0.95 0.63 3i9eE1 THR 105 H -0.06 0.54 0.35 -0.55 8.28 8.57 3i9eE1 THR 105 HA -0.04 0.17 1.08 -0.75 4.39 4.84 3i9eE1 THR 105 HB -0.04 -0.03 0.14 -0.04 4.32 4.34 3i9eE1 THR 105 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.96 3i9eE1 GLY 106 H -0.05 0.84 0.41 -0.55 8.43 9.08 3i9eE1 GLY 106 HA2 -0.06 0.25 0.92 -0.51 4.01 4.61 3i9eE1 GLY 106 HA3 -0.06 0.06 0.22 -0.51 4.01 3.72 3i9eE1 THR 107 H -0.05 0.37 0.17 -0.55 8.28 8.22 3i9eE1 THR 107 HA -0.05 0.06 0.53 -0.75 4.39 4.17 3i9eE1 THR 107 HB -0.04 0.02 0.22 -0.04 4.32 4.48 3i9eE1 THR 107 HG23 -0.04 0.02 -0.11 -0.04 1.22 1.06 3i9eE1 SER 108 H -0.08 0.53 0.34 -0.55 8.46 8.70 3i9eE1 SER 108 HA -0.08 -0.06 0.52 -0.75 4.49 4.12 3i9eE1 SER 108 HB2 -0.16 0.03 0.17 -0.04 3.95 3.95 3i9eE1 SER 108 HB3 -0.12 0.09 0.17 -0.04 3.93 4.03 3i9eE1 LYS 109 H -0.10 0.15 0.15 -0.55 8.42 8.07 3i9eE1 LYS 109 HA -0.06 0.11 0.52 -0.75 4.32 4.14 3i9eE1 LYS 109 HB2 -0.07 -0.01 0.10 -0.04 1.87 1.85 3i9eE1 LYS 109 HB3 -0.05 0.07 -0.06 -0.04 1.79 1.71 3i9eE1 LYS 109 HG2 -0.04 0.02 -0.04 -0.04 1.46 1.35 3i9eE1 LYS 109 HG3 -0.05 0.04 -0.08 -0.04 1.46 1.32 3i9eE1 LYS 109 HD2 -0.03 0.01 -0.05 -0.04 1.69 1.58 3i9eE1 LYS 109 HD3 -0.03 -0.00 -0.02 -0.04 1.68 1.59 3i9eE1 LYS 109 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3i9eE1 LYS 109 HE3 -0.03 0.15 -0.14 -0.04 2.99 2.93 3i9eE1 GLY 110 H -0.05 0.16 0.18 -0.55 8.43 8.18 3i9eE1 GLY 110 HA2 -0.12 0.05 0.37 -0.51 4.01 3.79 3i9eE1 GLY 110 HA3 -0.03 0.03 0.32 -0.51 4.01 3.82 3i9eE1 ARG 111 H -0.13 0.46 0.32 -0.55 8.46 8.56 3i9eE1 ARG 111 HA 0.01 0.12 0.73 -0.75 4.34 4.44 3i9eE1 ARG 111 HB2 0.19 0.28 0.14 -0.04 1.90 2.46 3i9eE1 ARG 111 HB3 0.09 -0.08 0.12 -0.04 1.80 1.89 3i9eE1 ARG 111 HG2 -0.00 -0.06 -0.29 -0.04 1.67 1.28 3i9eE1 ARG 111 HG3 -0.08 0.14 -0.02 -0.04 1.67 1.67 3i9eE1 ARG 111 HD2 0.28 -0.01 -0.05 -0.04 3.22 3.39 3i9eE1 ARG 111 HD3 0.08 -0.03 -0.07 -0.04 3.22 3.16 3i9eE1 GLY 112 H -0.01 -0.02 -0.25 -0.55 8.43 7.61 3i9eE1 GLY 112 HA2 0.13 -0.01 0.27 -0.51 4.01 3.88 3i9eE1 GLY 112 HA3 0.09 0.03 0.28 -0.51 4.01 3.89 3i9eE1 PHE 113 H 0.21 0.07 0.10 -0.55 8.34 8.17 3i9eE1 PHE 113 HA 0.04 0.03 0.17 -0.75 4.62 4.11 3i9eE1 PHE 113 HB2 0.02 -0.04 0.09 -0.04 3.15 3.18 3i9eE1 PHE 113 HB3 0.00 0.00 0.14 -0.04 3.06 3.16 3i9eE1 PHE 113 HD2 -0.00 0.08 -0.23 -0.04 7.28 7.08 3i9eE1 PHE 113 HE2 0.00 -0.04 -0.21 -0.04 7.38 7.09 3i9eE1 PHE 113 HZ 0.00 0.03 -0.13 -0.04 7.32 7.19 3i9eE1 ALA 114 H 0.17 0.68 0.37 -0.55 8.40 9.07 3i9eE1 ALA 114 HA 0.04 0.12 0.86 -0.75 4.34 4.61 3i9eE1 ALA 114 HB3 -0.13 0.03 0.06 -0.04 1.41 1.33 3i9eE1 GLY 115 H -0.05 0.15 0.15 -0.55 8.43 8.14 3i9eE1 GLY 115 HA2 -0.03 0.02 0.48 -0.51 4.01 3.97 3i9eE1 GLY 115 HA3 -0.07 0.11 0.33 -0.51 4.01 3.88 3i9eE1 VAL 116 H -0.05 0.13 0.17 -0.55 8.24 7.94 3i9eE1 VAL 116 HA -0.13 -0.01 0.44 -0.75 4.13 3.67 3i9eE1 VAL 116 HB -0.08 0.01 0.02 -0.04 2.12 2.03 3i9eE1 VAL 116 HG13 0.02 0.03 -0.03 -0.04 0.97 0.95 3i9eE1 VAL 116 HG23 -0.53 0.02 -0.13 -0.04 0.95 0.27 3i9eE1 MET 117 H -0.14 -0.14 0.18 -0.55 8.47 7.83 3i9eE1 MET 117 HA 0.08 -0.14 0.31 -0.75 4.52 4.01 3i9eE1 MET 117 HB2 0.12 0.39 -0.02 -0.04 2.15 2.60 3i9eE1 MET 117 HB3 0.07 0.12 -0.44 -0.04 2.03 1.74 3i9eE1 MET 117 HG2 -0.01 0.04 -0.04 -0.04 2.63 2.59 3i9eE1 MET 117 HG3 0.01 -0.05 0.09 -0.04 2.56 2.56 3i9eE1 MET 117 HE3 0.07 0.02 -0.14 -0.04 2.10 2.02 3i9eE1 LYS 118 H -0.26 -0.23 0.08 -0.55 8.42 7.45 3i9eE1 LYS 118 HA -0.16 0.19 0.52 -0.75 4.32 4.12 3i9eE1 LYS 118 HB2 -0.15 0.07 -0.09 -0.04 1.87 1.65 3i9eE1 LYS 118 HB3 -0.34 0.04 0.02 -0.04 1.79 1.48 3i9eE1 LYS 118 HG2 -0.28 -0.00 -0.09 -0.04 1.46 1.04 3i9eE1 LYS 118 HG3 -0.11 0.02 0.04 -0.04 1.46 1.36 3i9eE1 LYS 118 HD2 -0.17 0.01 -0.04 -0.04 1.69 1.44 3i9eE1 LYS 118 HD3 -0.03 0.00 -0.05 -0.04 1.68 1.56 3i9eE1 LYS 118 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.85 3i9eE1 LYS 118 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 3i9eE1 ARG 119 H -0.52 0.37 0.18 -0.55 8.46 7.94 3i9eE1 ARG 119 HA -1.67 0.14 0.42 -0.75 4.34 2.48 3i9eE1 ARG 119 HB2 -0.58 0.17 0.01 -0.04 1.90 1.45 3i9eE1 ARG 119 HB3 -1.43 -0.01 -0.07 -0.04 1.80 0.25 3i9eE1 ARG 119 HG2 -0.63 -0.01 0.01 -0.04 1.67 1.01 3i9eE1 ARG 119 HG3 -0.31 0.05 0.00 -0.04 1.67 1.37 3i9eE1 ARG 119 HD2 -1.42 -0.05 0.10 -0.04 3.22 1.81 3i9eE1 ARG 119 HD3 -0.08 -0.03 0.06 -0.04 3.22 3.14 3i9eE1 TRP 120 H -0.28 -0.48 -0.02 -0.55 7.97 6.64 3i9eE1 TRP 120 HA -0.06 0.36 0.76 -0.75 4.62 4.93 3i9eE1 TRP 120 HB2 -0.65 -0.16 -0.01 -0.04 3.23 2.37 3i9eE1 TRP 120 HB3 -0.03 0.09 0.11 -0.04 3.23 3.36 3i9eE1 TRP 120 HD1 -0.52 -0.12 -0.17 -0.04 7.22 6.37 3i9eE1 TRP 120 HE1 -0.13 0.42 0.08 -0.04 10.20 10.53 3i9eE1 TRP 120 HE3 0.01 -0.04 0.12 -0.04 7.59 7.64 3i9eE1 TRP 120 HZ2 -0.00 0.04 0.02 -0.04 7.44 7.46 3i9eE1 TRP 120 HZ3 0.04 -0.03 0.05 -0.04 7.13 7.14 3i9eE1 TRP 120 HH2 0.03 -0.01 0.02 -0.04 7.19 7.19 3i9eE1 ASN 121 H -0.01 -0.16 -0.20 -0.55 8.53 7.61 3i9eE1 ASN 121 HA 0.07 0.17 0.12 -0.75 4.76 4.37 3i9eE1 ASN 121 HB2 0.18 0.25 0.16 -0.04 2.88 3.43 3i9eE1 ASN 121 HB3 0.10 -0.00 0.10 -0.04 2.79 2.95 3i9eE1 ASN 121 HD21 0.07 0.00 -0.15 -0.04 7.03 6.91 3i9eE1 ASN 121 HD22 0.11 0.01 -0.13 -0.04 7.74 7.69 3i9eE1 PHE 122 H 0.34 -0.28 -0.34 -0.55 8.34 7.50 3i9eE1 PHE 122 HA 0.07 0.07 0.31 -0.75 4.62 4.31 3i9eE1 PHE 122 HB2 0.09 -0.12 -0.12 -0.04 3.15 2.96 3i9eE1 PHE 122 HB3 0.06 0.04 -0.09 -0.04 3.06 3.03 3i9eE1 PHE 122 HD2 0.10 0.03 -0.11 -0.04 7.28 7.26 3i9eE1 PHE 122 HE2 -0.01 0.09 0.01 -0.04 7.38 7.43 3i9eE1 PHE 122 HZ -0.13 0.02 0.02 -0.04 7.32 7.19 3i9eE1 ALA 123 H 0.03 0.07 0.16 -0.55 8.40 8.12 3i9eE1 ALA 123 HA 0.07 0.10 0.41 -0.75 4.34 4.17 3i9eE1 ALA 123 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3i9eE1 GLY 124 H 0.14 -0.09 -0.46 -0.55 8.43 7.47 3i9eE1 GLY 124 HA2 0.13 0.02 0.10 -0.51 4.01 3.75 3i9eE1 GLY 124 HA3 0.09 0.12 0.46 -0.51 4.01 4.18 3i9eE1 GLY 125 H 0.10 0.42 0.09 -0.55 8.43 8.50 3i9eE1 GLY 125 HA2 0.07 0.14 0.73 -0.51 4.01 4.44 3i9eE1 GLY 125 HA3 0.10 -0.00 0.28 -0.51 4.01 3.88 3i9eE1 PRO 126 HA 0.07 0.11 0.70 -0.51 4.44 4.81 3i9eE1 PRO 126 HB2 0.13 0.15 0.10 -0.04 2.28 2.62 3i9eE1 PRO 126 HB3 0.09 0.03 0.05 -0.04 2.02 2.16 3i9eE1 PRO 126 HG2 0.08 -0.03 0.09 -0.04 2.03 2.12 3i9eE1 PRO 126 HG3 0.06 0.08 -0.00 -0.04 2.03 2.13 3i9eE1 PRO 126 HD2 0.12 0.02 0.13 -0.04 3.68 3.91 3i9eE1 PRO 126 HD3 0.07 0.16 0.16 -0.04 3.65 4.00 3i9eE1 ASP 127 H 0.02 0.21 0.10 -0.55 8.40 8.18 3i9eE1 ASP 127 HA -0.16 0.01 0.27 -0.75 4.63 3.99 3i9eE1 ASP 127 HB2 -0.04 -0.01 0.11 -0.04 2.71 2.72 3i9eE1 ASP 127 HB3 -0.11 -0.01 0.06 -0.04 2.70 2.60 3i9eE1 SER 128 H 0.03 -0.01 -0.61 -0.55 8.46 7.32 3i9eE1 SER 128 HA -0.01 0.24 0.81 -0.75 4.49 4.78 3i9eE1 SER 128 HB2 -0.18 -0.08 0.16 -0.04 3.95 3.81 3i9eE1 SER 128 HB3 -0.13 0.01 -0.18 -0.04 3.93 3.59 3i9eE1 HIS 129 H -0.21 0.06 0.10 -0.55 8.41 7.81 3i9eE1 HIS 129 HA 0.02 0.01 0.31 -0.75 4.63 4.21 3i9eE1 HIS 129 HB2 0.02 0.29 0.12 -0.04 3.26 3.65 3i9eE1 HIS 129 HB3 0.02 -0.12 0.23 -0.04 3.20 3.27 3i9eE1 HIS 129 HD2 0.01 0.01 -0.17 -0.04 6.97 6.78 3i9eE1 HIS 129 HE1 0.00 0.01 -0.01 -0.04 7.75 7.72 3i9eE1 GLY 130 H 0.13 0.05 0.12 -0.55 8.43 8.19 3i9eE1 GLY 130 HA2 0.06 -0.02 0.29 -0.51 4.01 3.82 3i9eE1 GLY 130 HA3 0.06 -0.00 0.35 -0.51 4.01 3.91 3i9eE1 ALA 131 H 0.08 0.03 -0.05 -0.55 8.40 7.92 3i9eE1 ALA 131 HA 0.08 0.02 0.23 -0.75 4.34 3.91 3i9eE1 ALA 131 HB3 0.23 0.08 -0.03 -0.04 1.41 1.65 3i9eE1 HIS 132 H -0.04 0.09 0.16 -0.55 8.41 8.07 3i9eE1 HIS 132 HA -0.11 -0.03 0.42 -0.75 4.63 4.16 3i9eE1 HIS 132 HB2 -0.04 0.06 -0.18 -0.04 3.26 3.06 3i9eE1 HIS 132 HB3 -0.07 0.20 0.42 -0.04 3.20 3.71 3i9eE1 HIS 132 HD2 -0.07 0.01 -0.02 -0.04 6.97 6.84 3i9eE1 HIS 132 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.64 3i9eE1 LYS 133 H -0.46 0.11 0.14 -0.55 8.42 7.66 3i9eE1 LYS 133 HA -0.36 -0.02 0.34 -0.75 4.32 3.53 3i9eE1 LYS 133 HB2 -0.41 0.17 -0.05 -0.04 1.87 1.54 3i9eE1 LYS 133 HB3 -0.26 0.01 0.16 -0.04 1.79 1.66 3i9eE1 LYS 133 HG2 -0.36 -0.03 0.05 -0.04 1.46 1.08 3i9eE1 LYS 133 HG3 -1.02 0.01 -0.21 -0.04 1.46 0.20 3i9eE1 LYS 133 HD2 -0.16 0.00 0.02 -0.04 1.69 1.51 3i9eE1 LYS 133 HD3 -0.19 0.00 -0.00 -0.04 1.68 1.45 3i9eE1 LYS 133 HE2 -0.21 0.01 -0.04 -0.04 2.99 2.71 3i9eE1 LYS 133 HE3 -0.18 0.03 -0.02 -0.04 2.99 2.77 3i9eE1 ILE 134 H -0.46 0.05 -0.51 -0.55 8.25 6.78 3i9eE1 ILE 134 HA -0.55 0.20 0.76 -0.75 4.18 3.83 3i9eE1 ILE 134 HB -0.10 -0.07 0.14 -0.04 1.89 1.82 3i9eE1 ILE 134 HG12 -0.05 0.04 -0.09 -0.04 1.49 1.34 3i9eE1 ILE 134 HG13 -0.14 0.13 -0.40 -0.04 1.21 0.76 3i9eE1 ILE 134 HG23 -0.29 0.04 -0.10 -0.04 0.93 0.54 3i9eE1 ILE 134 HD13 -0.02 -0.01 -0.33 -0.04 0.88 0.48 3i9eE1 HIS 135 H -0.34 0.07 -0.08 -0.55 8.41 7.52 3i9eE1 HIS 135 HA 0.02 0.09 0.25 -0.75 4.63 4.23 3i9eE1 HIS 135 HB2 0.01 0.01 -0.04 -0.04 3.26 3.21 3i9eE1 HIS 135 HB3 0.02 0.07 -0.00 -0.04 3.20 3.24 3i9eE1 HIS 135 HD2 0.01 0.15 -0.16 -0.04 6.97 6.92 3i9eE1 HIS 135 HE1 -0.02 0.02 0.07 -0.04 7.75 7.78 3i9eE1 ARG 136 H 0.19 -0.02 -0.57 -0.55 8.46 7.51 3i9eE1 ARG 136 HA 0.13 0.20 0.83 -0.75 4.34 4.74 3i9eE1 ARG 136 HB2 0.12 -0.04 -0.06 -0.04 1.90 1.88 3i9eE1 ARG 136 HB3 0.06 0.07 0.14 -0.04 1.80 2.04 3i9eE1 ARG 136 HG2 0.08 0.15 -0.16 -0.04 1.67 1.70 3i9eE1 ARG 136 HG3 0.11 -0.13 -0.31 -0.04 1.67 1.30 3i9eE1 ARG 136 HD2 0.03 -0.02 -0.06 -0.04 3.22 3.13 3i9eE1 ARG 136 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 3i9eE1 HIS 137 H 0.25 0.27 -0.15 -0.55 8.41 8.23 3i9eE1 HIS 137 HA 0.05 0.21 0.76 -0.75 4.63 4.91 3i9eE1 HIS 137 HB2 0.02 0.03 0.12 -0.04 3.26 3.40 3i9eE1 HIS 137 HB3 0.04 0.04 0.14 -0.04 3.20 3.37 3i9eE1 HIS 137 HD2 -0.00 -0.29 -0.29 -0.04 6.97 6.34 3i9eE1 HIS 137 HE1 -0.02 -0.01 0.03 -0.04 7.75 7.71 3i9eE1 PRO 138 HA 0.39 0.06 0.46 -0.51 4.44 4.83 3i9eE1 PRO 138 HB2 0.26 0.12 0.06 -0.04 2.28 2.68 3i9eE1 PRO 138 HB3 0.20 -0.07 0.08 -0.04 2.02 2.19 3i9eE1 PRO 138 HG2 0.11 0.18 -0.17 -0.04 2.03 2.11 3i9eE1 PRO 138 HG3 0.06 0.01 0.03 -0.04 2.03 2.09 3i9eE1 PRO 138 HD2 0.12 0.09 0.18 -0.04 3.68 4.04 3i9eE1 PRO 138 HD3 -0.06 0.10 0.20 -0.04 3.65 3.85 3i9eE1 GLY 139 H 0.15 -0.03 -0.54 -0.55 8.43 7.47 3i9eE1 GLY 139 HA2 0.06 -0.01 0.23 -0.51 4.01 3.78 3i9eE1 GLY 139 HA3 0.03 0.03 0.38 -0.51 4.01 3.95 3i9eE1 SER 140 H -0.00 0.09 0.22 -0.55 8.46 8.23 3i9eE1 SER 140 HA 0.01 0.12 0.73 -0.75 4.49 4.59 3i9eE1 SER 140 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.99 3i9eE1 SER 140 HB3 -0.02 0.02 0.12 -0.04 3.93 4.01 3i9eE1 ILE 141 H -0.02 0.01 0.20 -0.55 8.25 7.89 3i9eE1 ILE 141 HA -0.03 0.24 0.88 -0.75 4.18 4.51 3i9eE1 ILE 141 HB -0.05 -0.01 0.12 -0.04 1.89 1.91 3i9eE1 ILE 141 HG12 -0.02 -0.06 0.01 -0.04 1.49 1.38 3i9eE1 ILE 141 HG13 -0.06 0.01 -0.21 -0.04 1.21 0.91 3i9eE1 ILE 141 HG23 0.03 0.03 -0.30 -0.04 0.93 0.64 3i9eE1 ILE 141 HD13 -0.01 0.00 -0.07 -0.04 0.88 0.77 3i9eE1 GLY 142 H -0.06 0.09 0.22 -0.55 8.43 8.13 3i9eE1 GLY 142 HA2 -0.19 0.08 0.55 -0.51 4.01 3.94 3i9eE1 GLY 142 HA3 -0.14 0.11 0.41 -0.51 4.01 3.88 3i9eE1 ASN 143 H -0.07 0.10 0.16 -0.55 8.53 8.18 3i9eE1 ASN 143 HA -0.02 0.15 0.75 -0.75 4.76 4.89 3i9eE1 ASN 143 HB2 0.00 0.17 0.10 -0.04 2.88 3.11 3i9eE1 ASN 143 HB3 0.01 -0.04 0.21 -0.04 2.79 2.93 3i9eE1 ASN 143 HD21 0.04 0.04 -0.12 -0.04 7.03 6.95 3i9eE1 ASN 143 HD22 -0.01 0.12 -0.68 -0.04 7.74 7.13 3i9eE1 ARG 144 H -0.00 0.11 0.09 -0.55 8.46 8.11 3i9eE1 ARG 144 HA -0.01 0.31 0.91 -0.75 4.34 4.79 3i9eE1 ARG 144 HB2 -0.00 0.02 0.19 -0.04 1.90 2.07 3i9eE1 ARG 144 HB3 -0.00 -0.32 0.28 -0.04 1.80 1.72 3i9eE1 ARG 144 HG2 -0.01 0.08 -0.05 -0.04 1.67 1.65 3i9eE1 ARG 144 HG3 -0.01 0.01 0.01 -0.04 1.67 1.64 3i9eE1 ARG 144 HD2 -0.00 -0.00 0.04 -0.04 3.22 3.21 3i9eE1 ARG 144 HD3 -0.01 0.03 0.00 -0.04 3.22 3.21 3i9eE1 LYS 145 H -0.00 0.13 0.11 -0.55 8.42 8.10 3i9eE1 LYS 145 HA -0.00 0.11 0.26 -0.75 4.32 3.93 3i9eE1 LYS 145 HB2 -0.00 -0.05 0.13 -0.04 1.87 1.91 3i9eE1 LYS 145 HB3 0.00 0.04 0.01 -0.04 1.79 1.80 3i9eE1 LYS 145 HG2 -0.00 0.05 0.08 -0.04 1.46 1.55 3i9eE1 LYS 145 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.45 3i9eE1 LYS 145 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 3i9eE1 LYS 145 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 3i9eE1 LYS 145 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 3i9eE1 LYS 145 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 3i9eE1 THR 146 H 0.00 0.09 -0.85 -0.55 8.28 6.98 3i9eE1 THR 146 HA 0.01 0.27 0.52 -0.75 4.39 4.44 3i9eE1 THR 146 HB 0.01 0.07 0.04 -0.04 4.32 4.39 3i9eE1 THR 146 HG23 0.01 0.02 -0.31 -0.04 1.22 0.90 3i9eE1 PRO 147 HA 0.03 0.10 0.35 -0.51 4.44 4.41 3i9eE1 PRO 147 HB2 0.05 0.01 -0.07 -0.04 2.28 2.23 3i9eE1 PRO 147 HB3 0.08 0.05 0.08 -0.04 2.02 2.19 3i9eE1 PRO 147 HG2 -0.01 -0.08 0.16 -0.04 2.03 2.05 3i9eE1 PRO 147 HG3 0.08 0.06 0.10 -0.04 2.03 2.23 3i9eE1 PRO 147 HD2 0.02 0.07 0.41 -0.04 3.68 4.14 3i9eE1 PRO 147 HD3 0.07 0.10 0.24 -0.04 3.65 4.01 3i9eE1 GLY 148 H -0.01 0.17 -0.05 -0.55 8.43 7.99 3i9eE1 GLY 148 HA2 -0.01 0.11 0.21 -0.51 4.01 3.81 3i9eE1 GLY 148 HA3 -0.00 0.19 0.60 -0.51 4.01 4.28 3i9eE1 ARG 149 H -0.02 -0.00 -0.09 -0.55 8.46 7.79 3i9eE1 ARG 149 HA -0.02 0.19 0.64 -0.75 4.34 4.39 3i9eE1 ARG 149 HB2 0.00 -0.02 0.09 -0.04 1.90 1.94 3i9eE1 ARG 149 HB3 0.01 0.10 -0.21 -0.04 1.80 1.65 3i9eE1 ARG 149 HG2 0.03 -0.14 -0.24 -0.04 1.67 1.27 3i9eE1 ARG 149 HG3 0.04 -0.01 -0.31 -0.04 1.67 1.35 3i9eE1 ARG 149 HD2 0.03 0.03 -0.09 -0.04 3.22 3.16 3i9eE1 ARG 149 HD3 0.03 0.07 -0.14 -0.04 3.22 3.13 3i9eE1 VAL 150 H -0.03 0.28 0.12 -0.55 8.24 8.07 3i9eE1 VAL 150 HA -0.28 0.17 0.98 -0.75 4.13 4.24 3i9eE1 VAL 150 HB -0.05 0.02 0.03 -0.04 2.12 2.07 3i9eE1 VAL 150 HG13 -0.14 0.07 0.06 -0.04 0.97 0.91 3i9eE1 VAL 150 HG23 -0.07 0.00 -0.23 -0.04 0.95 0.60 3i9eE1 TYR 151 H -0.60 0.17 0.15 -0.55 8.29 7.46 3i9eE1 TYR 151 HA -0.01 0.00 0.39 -0.75 4.56 4.19 3i9eE1 TYR 151 HB2 -0.03 0.01 0.10 -0.04 3.06 3.10 3i9eE1 TYR 151 HB3 -0.03 -0.04 0.05 -0.04 2.98 2.92 3i9eE1 TYR 151 HD2 -0.02 -0.00 0.02 -0.04 7.15 7.10 3i9eE1 TYR 151 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 3i9eE1 LYS 152 H 0.11 0.11 0.19 -0.55 8.42 8.28 3i9eE1 LYS 152 HA 0.04 0.13 0.38 -0.75 4.32 4.12 3i9eE1 LYS 152 HB2 0.04 -0.02 0.18 -0.04 1.87 2.02 3i9eE1 LYS 152 HB3 0.02 -0.01 0.04 -0.04 1.79 1.81 3i9eE1 LYS 152 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 3i9eE1 LYS 152 HG3 0.02 0.05 0.08 -0.04 1.46 1.56 3i9eE1 LYS 152 HD2 0.02 0.04 0.09 -0.04 1.69 1.80 3i9eE1 LYS 152 HD3 0.02 -0.02 0.06 -0.04 1.68 1.69 3i9eE1 LYS 152 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 3i9eE1 LYS 152 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 3i9eE1 GLY 153 H 0.06 -0.04 -0.39 -0.55 8.43 7.52 3i9eE1 GLY 153 HA2 0.00 0.28 0.88 -0.51 4.01 4.66 3i9eE1 GLY 153 HA3 -0.01 -0.04 0.27 -0.51 4.01 3.72 3i9eE1 LYS 154 H 0.04 0.54 -0.22 -0.55 8.42 8.23 3i9eE1 LYS 154 HA -0.01 -0.09 0.35 -0.75 4.32 3.82 3i9eE1 LYS 154 HB2 0.01 0.11 0.13 -0.04 1.87 2.07 3i9eE1 LYS 154 HB3 -0.02 0.03 0.01 -0.04 1.79 1.77 3i9eE1 LYS 154 HG2 -0.02 -0.11 0.11 -0.04 1.46 1.39 3i9eE1 LYS 154 HG3 -0.08 0.03 0.09 -0.04 1.46 1.45 3i9eE1 LYS 154 HD2 0.02 0.02 0.04 -0.04 1.69 1.74 3i9eE1 LYS 154 HD3 -0.02 0.24 -0.20 -0.04 1.68 1.66 3i9eE1 LYS 154 HE2 0.10 0.02 0.09 -0.04 2.99 3.15 3i9eE1 LYS 154 HE3 0.03 -0.11 0.11 -0.04 2.99 2.98 3i9eE1 LYS 155 H -0.21 0.02 0.22 -0.55 8.42 7.89 3i9eE1 LYS 155 HA -0.48 0.09 0.41 -0.75 4.32 3.58 3i9eE1 LYS 155 HB2 -0.54 -0.05 0.07 -0.04 1.87 1.30 3i9eE1 LYS 155 HB3 -2.57 -0.00 0.07 -0.04 1.79 -0.75 3i9eE1 LYS 155 HG2 -0.70 0.12 0.15 -0.04 1.46 0.99 3i9eE1 LYS 155 HG3 -0.33 -0.05 0.12 -0.04 1.46 1.17 3i9eE1 LYS 155 HD2 -0.86 -0.05 0.04 -0.04 1.69 0.79 3i9eE1 LYS 155 HD3 -2.73 0.05 0.05 -0.04 1.68 -0.99 3i9eE1 LYS 155 HE2 -0.20 0.02 0.04 -0.04 2.99 2.81 3i9eE1 LYS 155 HE3 -0.34 0.01 0.04 -0.04 2.99 2.65 3i9eE1 MET 156 H 0.23 0.34 0.25 -0.55 8.47 8.74 3i9eE1 MET 156 HA 0.04 0.02 0.54 -0.75 4.52 4.37 3i9eE1 MET 156 HB2 0.08 0.06 -0.05 -0.04 2.15 2.21 3i9eE1 MET 156 HB3 0.08 -0.11 0.15 -0.04 2.03 2.12 3i9eE1 MET 156 HG2 0.04 -0.04 0.07 -0.04 2.63 2.66 3i9eE1 MET 156 HG3 0.01 0.18 -0.72 -0.04 2.56 1.98 3i9eE1 MET 156 HE3 -0.00 -0.00 -0.07 -0.04 2.10 1.98 3i9eE1 ALA 157 H 0.12 0.06 0.15 -0.55 8.40 8.18 3i9eE1 ALA 157 HA 0.10 0.14 0.51 -0.75 4.34 4.34 3i9eE1 ALA 157 HB3 0.23 -0.02 0.11 -0.04 1.41 1.68 3i9eE1 GLY 158 H 0.11 0.44 0.27 -0.55 8.43 8.71 3i9eE1 GLY 158 HA2 -0.91 -0.04 0.27 -0.51 4.01 2.82 3i9eE1 GLY 158 HA3 -0.16 0.15 0.53 -0.51 4.01 4.02 3i9eE1 HIS 159 H -0.13 0.09 0.11 -0.55 8.41 7.94 3i9eE1 HIS 159 HA -0.09 0.03 0.23 -0.75 4.63 4.04 3i9eE1 HIS 159 HB2 -0.13 -0.05 0.09 -0.04 3.26 3.14 3i9eE1 HIS 159 HB3 -0.08 0.01 0.09 -0.04 3.20 3.17 3i9eE1 HIS 159 HD2 -0.04 -0.12 -0.03 -0.04 6.97 6.74 3i9eE1 HIS 159 HE1 -0.06 0.16 0.02 -0.04 7.75 7.84 3i9eE1 TYR 160 H -0.21 0.35 0.16 -0.55 8.29 8.05 3i9eE1 TYR 160 HA -0.28 0.06 0.59 -0.75 4.56 4.17 3i9eE1 TYR 160 HB2 -0.28 0.07 0.00 -0.04 3.06 2.82 3i9eE1 TYR 160 HB3 -0.20 0.04 0.10 -0.04 2.98 2.88 3i9eE1 TYR 160 HD2 -0.32 0.01 -0.02 -0.04 7.15 6.78 3i9eE1 TYR 160 HE2 -0.26 0.02 -0.03 -0.04 6.85 6.54 3i9eE1 GLY 161 H -0.58 0.12 0.03 -0.55 8.43 7.46 3i9eE1 GLY 161 HA2 -0.53 -0.03 0.29 -0.51 4.01 3.24 3i9eE1 GLY 161 HA3 -0.43 0.30 0.85 -0.51 4.01 4.22 3i9eE1 ALA 162 H -0.19 0.18 -0.46 -0.55 8.40 7.38 3i9eE1 ALA 162 HA -0.07 0.27 0.25 -0.75 4.34 4.03 3i9eE1 ALA 162 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 3i9eE1 GLU 163 H -0.12 0.09 0.02 -0.55 8.60 8.04 3i9eE1 GLU 163 HA -0.02 0.17 0.67 -0.75 4.29 4.35 3i9eE1 GLU 163 HB2 -0.05 0.07 -0.02 -0.04 2.09 2.05 3i9eE1 GLU 163 HB3 -0.08 0.09 -0.18 -0.04 1.99 1.78 3i9eE1 GLU 163 HG2 -0.23 -0.20 -0.17 -0.04 2.34 1.71 3i9eE1 GLU 163 HG3 -0.13 0.01 -0.19 -0.04 2.34 2.00 3i9eE1 ARG 164 H -0.03 0.14 0.10 -0.55 8.46 8.12 3i9eE1 ARG 164 HA -0.04 0.10 0.46 -0.75 4.34 4.10 3i9eE1 ARG 164 HB2 -0.03 -0.01 0.06 -0.04 1.90 1.88 3i9eE1 ARG 164 HB3 -0.03 -0.02 0.14 -0.04 1.80 1.85 3i9eE1 ARG 164 HG2 -0.03 0.05 -0.31 -0.04 1.67 1.33 3i9eE1 ARG 164 HG3 -0.03 0.01 -0.12 -0.04 1.67 1.49 3i9eE1 ARG 164 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 3i9eE1 ARG 164 HD3 -0.02 -0.02 -0.07 -0.04 3.22 3.07 3i9eE1 VAL 165 H -0.05 0.88 0.52 -0.55 8.24 9.04 3i9eE1 VAL 165 HA -0.04 0.18 1.05 -0.75 4.13 4.57 3i9eE1 VAL 165 HB -0.07 -0.03 0.13 -0.04 2.12 2.11 3i9eE1 VAL 165 HG13 -0.05 0.01 -0.04 -0.04 0.97 0.85 3i9eE1 VAL 165 HG23 -0.09 0.06 -0.14 -0.04 0.95 0.74 3i9eE1 THR 166 H -0.03 0.22 0.20 -0.55 8.28 8.12 3i9eE1 THR 166 HA -0.04 0.27 1.22 -0.75 4.39 5.09 3i9eE1 THR 166 HB -0.02 -0.04 0.06 -0.04 4.32 4.28 3i9eE1 THR 166 HG23 -0.03 0.03 -0.26 -0.04 1.22 0.92 3i9eE1 VAL 167 H -0.04 0.58 0.32 -0.55 8.24 8.56 3i9eE1 VAL 167 HA -0.02 0.08 0.89 -0.75 4.13 4.33 3i9eE1 VAL 167 HB -0.03 0.01 0.08 -0.04 2.12 2.14 3i9eE1 VAL 167 HG13 -0.04 0.05 0.13 -0.04 0.97 1.06 3i9eE1 VAL 167 HG23 -0.03 0.01 -0.07 -0.04 0.95 0.81 3i9eE1 MET 168 H -0.02 0.12 0.12 -0.55 8.47 8.15 3i9eE1 MET 168 HA -0.03 0.21 0.96 -0.75 4.52 4.90 3i9eE1 MET 168 HB2 -0.01 0.05 0.09 -0.04 2.15 2.23 3i9eE1 MET 168 HB3 -0.01 -0.20 0.20 -0.04 2.03 1.97 3i9eE1 MET 168 HG2 -0.02 0.03 -0.11 -0.04 2.63 2.49 3i9eE1 MET 168 HG3 -0.02 0.01 -0.19 -0.04 2.56 2.32 3i9eE1 MET 168 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 3i9eE1 ASN 169 H -0.02 0.02 0.16 -0.55 8.53 8.15 3i9eE1 ASN 169 HA -0.02 0.02 0.33 -0.75 4.76 4.33 3i9eE1 ASN 169 HB2 -0.01 -0.06 0.06 -0.04 2.88 2.82 3i9eE1 ASN 169 HB3 -0.01 0.07 -0.02 -0.04 2.79 2.79 3i9eE1 ASN 169 HD21 -0.01 0.01 0.04 -0.04 7.03 7.03 3i9eE1 ASN 169 HD22 -0.01 0.02 0.11 -0.04 7.74 7.81 3i9eE1 LEU 170 H -0.04 0.19 -0.53 -0.55 8.37 7.45 3i9eE1 LEU 170 HA -0.03 0.04 0.48 -0.75 4.35 4.09 3i9eE1 LEU 170 HB2 -0.05 0.03 -0.12 -0.04 1.64 1.45 3i9eE1 LEU 170 HB3 -0.06 -0.05 -0.20 -0.04 1.64 1.28 3i9eE1 LEU 170 HG -0.04 0.14 -0.08 -0.04 1.64 1.62 3i9eE1 LEU 170 HD13 -0.05 -0.03 -0.25 -0.04 0.93 0.56 3i9eE1 LEU 170 HD23 -0.04 -0.06 0.03 -0.04 0.89 0.78 3i9eE1 GLU 171 H -0.03 0.11 0.20 -0.55 8.60 8.33 3i9eE1 GLU 171 HA -0.02 0.14 0.49 -0.75 4.29 4.15 3i9eE1 GLU 171 HB2 -0.02 0.02 0.10 -0.04 2.09 2.16 3i9eE1 GLU 171 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.93 3i9eE1 GLU 171 HG2 -0.02 0.04 -0.53 -0.04 2.34 1.79 3i9eE1 GLU 171 HG3 -0.01 0.09 -0.06 -0.04 2.34 2.32 3i9eE1 VAL 172 H -0.03 0.71 0.15 -0.55 8.24 8.53 3i9eE1 VAL 172 HA -0.07 0.09 0.57 -0.75 4.13 3.96 3i9eE1 VAL 172 HB -0.00 -0.08 0.04 -0.04 2.12 2.04 3i9eE1 VAL 172 HG13 -0.06 -0.01 -0.24 -0.04 0.97 0.61 3i9eE1 VAL 172 HG23 -0.09 0.02 -0.35 -0.04 0.95 0.49 3i9eE1 VAL 173 H -0.04 0.35 0.32 -0.55 8.24 8.32 3i9eE1 VAL 173 HA -0.01 0.02 0.37 -0.75 4.13 3.75 3i9eE1 VAL 173 HB -0.02 -0.04 -0.07 -0.04 2.12 1.94 3i9eE1 VAL 173 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.67 3i9eE1 VAL 173 HG23 -0.03 0.02 -0.07 -0.04 0.95 0.84 3i9eE1 ASP 174 H -0.02 0.42 0.13 -0.55 8.40 8.38 3i9eE1 ASP 174 HA 0.01 0.17 0.50 -0.75 4.63 4.56 3i9eE1 ASP 174 HB2 0.01 0.16 -0.35 -0.04 2.71 2.48 3i9eE1 ASP 174 HB3 0.00 -0.10 -0.15 -0.04 2.70 2.41 3i9eE1 VAL 175 H 0.02 0.22 0.06 -0.55 8.24 7.99 3i9eE1 VAL 175 HA 0.02 -0.00 0.41 -0.75 4.13 3.81 3i9eE1 VAL 175 HB 0.05 0.14 -0.07 -0.04 2.12 2.20 3i9eE1 VAL 175 HG13 0.07 0.08 -0.09 -0.04 0.97 0.98 3i9eE1 VAL 175 HG23 0.08 0.09 -0.23 -0.04 0.95 0.84 3i9eE1 ILE 176 H 0.03 0.30 -0.12 -0.55 8.25 7.91 3i9eE1 ILE 176 HA 0.02 0.22 0.79 -0.75 4.18 4.46 3i9eE1 ILE 176 HB 0.02 -0.03 0.12 -0.04 1.89 1.95 3i9eE1 ILE 176 HG12 0.02 0.02 -0.03 -0.04 1.49 1.45 3i9eE1 ILE 176 HG13 0.02 0.08 -0.02 -0.04 1.21 1.25 3i9eE1 ILE 176 HG23 0.02 -0.11 0.00 -0.04 0.93 0.80 3i9eE1 ILE 176 HD13 0.02 -0.03 -0.27 -0.04 0.88 0.56 3i9eE1 PRO 177 HA 0.04 0.12 0.27 -0.51 4.44 4.35 3i9eE1 PRO 177 HB2 0.02 0.04 0.00 -0.04 2.28 2.31 3i9eE1 PRO 177 HB3 0.03 0.04 0.04 -0.04 2.02 2.09 3i9eE1 PRO 177 HG2 0.02 -0.01 0.00 -0.04 2.03 2.01 3i9eE1 PRO 177 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 3i9eE1 PRO 177 HD2 0.02 0.05 0.25 -0.04 3.68 3.96 3i9eE1 PRO 177 HD3 0.03 0.33 0.05 -0.04 3.65 4.02 3i9eE1 GLU 178 H 0.02 0.01 -0.58 -0.55 8.60 7.50 3i9eE1 GLU 178 HA 0.01 0.14 0.42 -0.75 4.29 4.11 3i9eE1 GLU 178 HB2 0.01 -0.07 0.03 -0.04 2.09 2.02 3i9eE1 GLU 178 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 3i9eE1 GLU 178 HG2 0.01 0.02 0.00 -0.04 2.34 2.33 3i9eE1 GLU 178 HG3 0.01 0.05 0.00 -0.04 2.34 2.36 3i9eE1 GLU 179 H 0.02 0.19 -0.07 -0.55 8.60 8.20 3i9eE1 GLU 179 HA 0.01 0.26 0.82 -0.75 4.29 4.63 3i9eE1 GLU 179 HB2 0.02 -0.05 0.04 -0.04 2.09 2.06 3i9eE1 GLU 179 HB3 0.02 -0.10 0.08 -0.04 1.99 1.95 3i9eE1 GLU 179 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 3i9eE1 GLU 179 HG3 0.02 0.02 0.11 -0.04 2.34 2.45 3i9eE1 ASN 180 H 0.03 0.22 -0.44 -0.55 8.53 7.79 3i9eE1 ASN 180 HA 0.05 0.10 0.21 -0.75 4.76 4.36 3i9eE1 ASN 180 HB2 0.04 0.20 -0.12 -0.04 2.88 2.96 3i9eE1 ASN 180 HB3 0.07 -0.01 -0.34 -0.04 2.79 2.47 3i9eE1 ASN 180 HD21 -0.01 0.02 -0.10 -0.04 7.03 6.91 3i9eE1 ASN 180 HD22 0.01 -0.06 -0.46 -0.04 7.74 7.19 3i9eE1 LEU 181 H 0.03 -0.11 -0.87 -0.55 8.37 6.87 3i9eE1 LEU 181 HA 0.03 0.06 0.27 -0.75 4.35 3.96 3i9eE1 LEU 181 HB2 0.02 -0.07 0.02 -0.04 1.64 1.57 3i9eE1 LEU 181 HB3 0.02 -0.04 -0.12 -0.04 1.64 1.45 3i9eE1 LEU 181 HG 0.02 -0.02 -0.05 -0.04 1.64 1.54 3i9eE1 LEU 181 HD13 0.02 -0.00 -0.17 -0.04 0.93 0.74 3i9eE1 LEU 181 HD23 0.03 0.01 -0.05 -0.04 0.89 0.83 3i9eE1 LEU 182 H 0.00 0.12 0.17 -0.55 8.37 8.11 3i9eE1 LEU 182 HA -0.00 0.08 0.72 -0.75 4.35 4.39 3i9eE1 LEU 182 HB2 0.00 0.10 -0.10 -0.04 1.64 1.60 3i9eE1 LEU 182 HB3 -0.03 0.19 0.09 -0.04 1.64 1.85 3i9eE1 LEU 182 HG -0.12 -0.09 -0.37 -0.04 1.64 1.02 3i9eE1 LEU 182 HD13 -0.10 0.06 0.02 -0.04 0.93 0.87 3i9eE1 LEU 182 HD23 -0.28 -0.00 -0.17 -0.04 0.89 0.40 3i9eE1 LEU 183 H -0.02 0.51 0.07 -0.55 8.37 8.38 3i9eE1 LEU 183 HA -0.03 0.27 0.95 -0.75 4.35 4.78 3i9eE1 LEU 183 HB2 -0.02 -0.07 0.01 -0.04 1.64 1.52 3i9eE1 LEU 183 HB3 -0.02 0.05 -0.08 -0.04 1.64 1.54 3i9eE1 LEU 183 HG -0.01 0.00 -0.25 -0.04 1.64 1.34 3i9eE1 LEU 183 HD13 0.00 -0.06 -0.36 -0.04 0.93 0.47 3i9eE1 LEU 183 HD23 -0.00 0.01 -0.15 -0.04 0.89 0.70 3i9eE1 VAL 184 H -0.05 0.06 0.13 -0.55 8.24 7.84 3i9eE1 VAL 184 HA -0.06 0.25 1.05 -0.75 4.13 4.62 3i9eE1 VAL 184 HB -0.06 -0.34 0.11 -0.04 2.12 1.79 3i9eE1 VAL 184 HG13 -0.11 0.05 -0.33 -0.04 0.97 0.54 3i9eE1 VAL 184 HG23 -0.07 0.01 -0.03 -0.04 0.95 0.82 3i9eE1 LYS 185 H -0.05 0.13 0.02 -0.55 8.42 7.97 3i9eE1 LYS 185 HA -0.04 0.46 1.16 -0.75 4.32 5.15 3i9eE1 LYS 185 HB2 -0.04 -0.09 0.20 -0.04 1.87 1.91 3i9eE1 LYS 185 HB3 -0.03 0.02 0.22 -0.04 1.79 1.96 3i9eE1 LYS 185 HG2 -0.04 0.09 -0.38 -0.04 1.46 1.10 3i9eE1 LYS 185 HG3 -0.03 -0.07 0.02 -0.04 1.46 1.35 3i9eE1 LYS 185 HD2 -0.04 0.08 0.09 -0.04 1.69 1.78 3i9eE1 LYS 185 HD3 -0.03 0.09 -0.08 -0.04 1.68 1.61 3i9eE1 LYS 185 HE2 -0.03 0.08 -0.05 -0.04 2.99 2.95 3i9eE1 LYS 185 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.86 3i9eE1 GLY 186 H -0.04 0.05 -0.14 -0.55 8.43 7.75 3i9eE1 GLY 186 HA2 -0.04 0.04 0.25 -0.51 4.01 3.75 3i9eE1 GLY 186 HA3 -0.03 0.09 0.28 -0.51 4.01 3.84 3i9eE1 ALA 187 H -0.03 0.76 0.35 -0.55 8.40 8.93 3i9eE1 ALA 187 HA -0.03 0.03 0.23 -0.75 4.34 3.81 3i9eE1 ALA 187 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 3i9eE1 VAL 188 H -0.04 0.25 -0.75 -0.55 8.24 7.15 3i9eE1 VAL 188 HA -0.05 0.09 0.57 -0.75 4.13 3.98 3i9eE1 VAL 188 HB -0.06 -0.16 -0.12 -0.04 2.12 1.75 3i9eE1 VAL 188 HG13 -0.05 0.04 -0.03 -0.04 0.97 0.89 3i9eE1 VAL 188 HG23 -0.06 0.02 -0.24 -0.04 0.95 0.63 3i9eE1 PRO 189 HA -0.05 0.01 0.20 -0.51 4.44 4.09 3i9eE1 PRO 189 HB2 -0.06 -0.12 -0.05 -0.04 2.28 2.00 3i9eE1 PRO 189 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.95 3i9eE1 PRO 189 HG2 -0.05 0.04 -0.19 -0.04 2.03 1.78 3i9eE1 PRO 189 HG3 -0.05 0.07 -0.02 -0.04 2.03 1.98 3i9eE1 PRO 189 HD2 -0.05 0.02 0.14 -0.04 3.68 3.75 3i9eE1 PRO 189 HD3 -0.05 0.18 0.20 -0.04 3.65 3.95 3i9eE1 GLY 190 H -0.06 -0.09 -0.11 -0.55 8.43 7.62 3i9eE1 GLY 190 HA2 -0.05 0.07 0.40 -0.51 4.01 3.92 3i9eE1 GLY 190 HA3 -0.05 0.06 0.18 -0.51 4.01 3.69 3i9eE1 PRO 191 HA -0.03 0.10 0.62 -0.51 4.44 4.63 3i9eE1 PRO 191 HB2 -0.02 0.06 0.14 -0.04 2.28 2.41 3i9eE1 PRO 191 HB3 -0.03 -0.06 0.10 -0.04 2.02 1.99 3i9eE1 PRO 191 HG2 -0.03 0.02 -0.10 -0.04 2.03 1.88 3i9eE1 PRO 191 HG3 -0.03 -0.01 0.04 -0.04 2.03 1.99 3i9eE1 PRO 191 HD2 -0.04 0.12 0.20 -0.04 3.68 3.91 3i9eE1 PRO 191 HD3 -0.04 0.06 0.09 -0.04 3.65 3.72 3i9eE1 ASN 192 H -0.02 0.03 0.19 -0.55 8.53 8.19 3i9eE1 ASN 192 HA -0.02 0.27 0.57 -0.75 4.76 4.82 3i9eE1 ASN 192 HB2 -0.01 -0.13 0.21 -0.04 2.88 2.91 3i9eE1 ASN 192 HB3 -0.01 0.06 0.17 -0.04 2.79 2.96 3i9eE1 ASN 192 HD21 -0.01 -0.16 0.17 -0.04 7.03 6.99 3i9eE1 ASN 192 HD22 -0.01 -0.08 0.13 -0.04 7.74 7.75 3i9eE1 GLY 193 H -0.02 0.44 0.26 -0.55 8.43 8.57 3i9eE1 GLY 193 HA2 -0.00 -0.09 0.40 -0.51 4.01 3.81 3i9eE1 GLY 193 HA3 -0.00 0.05 0.54 -0.51 4.01 4.08 3i9eE1 GLY 194 H -0.03 0.27 -0.90 -0.55 8.43 7.23 3i9eE1 GLY 194 HA2 -0.03 -0.04 0.43 -0.51 4.01 3.87 3i9eE1 GLY 194 HA3 -0.04 0.05 0.24 -0.51 4.01 3.75 3i9eE1 LEU 195 H -0.05 0.00 0.19 -0.55 8.37 7.96 3i9eE1 LEU 195 HA -0.13 0.21 0.81 -0.75 4.35 4.48 3i9eE1 LEU 195 HB2 -0.11 -0.04 0.07 -0.04 1.64 1.52 3i9eE1 LEU 195 HB3 -0.07 -0.11 0.14 -0.04 1.64 1.57 3i9eE1 LEU 195 HG -0.11 0.00 -0.34 -0.04 1.64 1.15 3i9eE1 LEU 195 HD13 -0.31 0.00 0.11 -0.04 0.93 0.70 3i9eE1 LEU 195 HD23 -0.07 -0.02 -0.05 -0.04 0.89 0.71 3i9eE1 VAL 196 H -0.17 0.71 0.49 -0.55 8.24 8.73 3i9eE1 VAL 196 HA -0.08 0.17 0.94 -0.75 4.13 4.40 3i9eE1 VAL 196 HB -0.08 -0.08 -0.03 -0.04 2.12 1.89 3i9eE1 VAL 196 HG13 -0.08 0.10 -0.27 -0.04 0.97 0.67 3i9eE1 VAL 196 HG23 -0.10 0.02 -0.27 -0.04 0.95 0.56 3i9eE1 ILE 197 H -0.07 0.38 0.40 -0.55 8.25 8.40 3i9eE1 ILE 197 HA -0.08 0.19 1.04 -0.75 4.18 4.58 3i9eE1 ILE 197 HB -0.03 0.12 0.12 -0.04 1.89 2.06 3i9eE1 ILE 197 HG12 -0.05 -0.05 0.14 -0.04 1.49 1.50 3i9eE1 ILE 197 HG13 -0.04 0.01 -0.18 -0.04 1.21 0.96 3i9eE1 ILE 197 HG23 -0.06 -0.01 -0.18 -0.04 0.93 0.64 3i9eE1 ILE 197 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.75 3i9eE1 VAL 198 H -0.02 0.64 0.12 -0.55 8.24 8.43 3i9eE1 VAL 198 HA -0.07 0.30 1.20 -0.75 4.13 4.80 3i9eE1 VAL 198 HB -0.08 0.01 -0.08 -0.04 2.12 1.93 3i9eE1 VAL 198 HG13 -0.35 -0.00 -0.25 -0.04 0.97 0.33 3i9eE1 VAL 198 HG23 -0.12 -0.03 -0.38 -0.04 0.95 0.39 3i9eE1 ARG 199 H -0.04 0.39 0.21 -0.55 8.46 8.47 3i9eE1 ARG 199 HA -0.00 0.56 0.86 -0.75 4.34 5.00 3i9eE1 ARG 199 HB2 -0.02 -0.12 -0.04 -0.04 1.90 1.68 3i9eE1 ARG 199 HB3 -0.03 0.03 0.07 -0.04 1.80 1.82 3i9eE1 ARG 199 HG2 -0.04 0.04 -0.10 -0.04 1.67 1.53 3i9eE1 ARG 199 HG3 -0.03 -0.06 -0.10 -0.04 1.67 1.43 3i9eE1 ARG 199 HD2 -0.02 -0.10 -0.07 -0.04 3.22 2.99 3i9eE1 ARG 199 HD3 -0.03 0.08 -0.04 -0.04 3.22 3.19 3i9eE1 GLU 200 H -0.00 0.20 0.05 -0.55 8.60 8.30 3i9eE1 GLU 200 HA 0.13 0.16 0.75 -0.75 4.29 4.57 3i9eE1 GLU 200 HB2 0.09 0.01 0.12 -0.04 2.09 2.28 3i9eE1 GLU 200 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.03 3i9eE1 GLU 200 HG2 0.02 0.10 -0.32 -0.04 2.34 2.10 3i9eE1 GLU 200 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 3i9eE1 THR 201 H 0.03 0.50 0.08 -0.55 8.28 8.34 3i9eE1 THR 201 HA -0.01 -0.00 0.11 -0.75 4.39 3.74 3i9eE1 THR 201 HB 0.01 0.01 -0.01 -0.04 4.32 4.29 3i9eE1 THR 201 HG23 -0.00 -0.32 -0.03 -0.04 1.22 0.82 3i9eE1 LYS 202 H -0.01 0.10 0.11 -0.55 8.42 8.07 3i9eE1 LYS 202 HA 0.00 0.22 0.39 -0.75 4.32 4.17 3i9eE1 LYS 202 HB2 -0.01 -0.00 0.10 -0.04 1.87 1.92 3i9eE1 LYS 202 HB3 -0.00 -0.03 -0.05 -0.04 1.79 1.66 3i9eE1 LYS 202 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.38 3i9eE1 LYS 202 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 3i9eE1 LYS 202 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.65 3i9eE1 LYS 202 HD3 -0.00 0.08 -0.02 -0.04 1.68 1.70 3i9eE1 LYS 202 HE2 -0.01 0.10 -0.04 -0.04 2.99 3.00 3i9eE1 LYS 202 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.84 3i9eE1 LYS 203 H -0.00 -0.08 -0.48 -0.55 8.42 7.31 3i9eE1 LYS 203 HA -0.00 0.02 0.24 -0.75 4.32 3.83 3i9eE1 LYS 203 HB2 -0.00 0.00 0.05 -0.04 1.87 1.89 3i9eE1 LYS 203 HB3 -0.00 -0.08 -0.01 -0.04 1.79 1.66 3i9eE1 LYS 203 HG2 0.00 0.01 -0.10 -0.04 1.46 1.33 3i9eE1 LYS 203 HG3 0.00 -0.03 -0.39 -0.04 1.46 1.01 3i9eE1 LYS 203 HD2 0.00 0.05 -0.19 -0.04 1.69 1.52 3i9eE1 LYS 203 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 3i9eE1 LYS 203 HE2 0.00 0.01 -0.08 -0.04 2.99 2.88 3i9eE1 LYS 203 HE3 0.00 -0.06 -0.15 -0.04 2.99 2.74 3i9eE1 ALA 204 H 0.00 0.17 -0.69 -0.55 8.40 7.34 3i9eE1 ALA 204 HA 0.00 0.12 0.43 -0.75 4.34 4.14 3i9eE1 ALA 204 HB3 0.01 -0.00 0.00 -0.04 1.41 1.38 3i9eE1 ALA 205 H 0.01 0.09 -0.01 -0.55 8.40 7.95 3i9eE1 ALA 205 HA 0.01 0.02 0.18 -0.75 4.34 3.80 3i9eE1 ALA 205 HB3 0.01 0.05 -0.05 -0.04 1.41 1.39