============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 4 0.840 7.522 349.479 2.724 -99.200 -91.000 TRP 13 1.040 11.848 343.374 23.352 -99.200 -91.000 TRP6 13 1.020 12.786 341.680 24.709 -99.200 -91.000 HIS 38 0.900 2.233 341.400 14.908 -99.200 -91.000 TRP 42 1.040 4.302 337.967 6.422 -99.200 -91.000 TRP6 42 1.020 5.794 337.154 8.063 -99.200 -91.000 PHE 51 1.000 13.770 340.121 20.408 -99.200 -91.000 TYR 72 0.840 4.749 317.365 26.088 -99.200 -91.000 TYR 75 0.840 16.013 307.077 18.793 -99.200 -91.000 TYR 78 0.840 23.518 305.865 23.254 -99.200 -91.000 HIS 94 0.900 12.896 320.758 33.588 -99.200 -91.000 HIS 101 0.900 6.345 320.182 22.337 -99.200 -91.000 PHE 117 1.000 12.226 327.926 21.138 -99.200 -91.000 TYR 123 0.840 11.829 334.316 31.894 -99.200 -91.000 HIS 128 0.900 9.786 340.302 32.408 -99.200 -91.000 HIS 130 0.900 10.414 343.402 36.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i9eM1 MET 1 HA 0.02 -0.01 0.15 -0.75 4.52 3.92 3i9eM1 MET 1 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 3i9eM1 MET 1 HB3 0.01 -0.03 0.09 -0.04 2.03 2.06 3i9eM1 MET 1 HG2 0.01 -0.03 0.03 -0.04 2.63 2.59 3i9eM1 MET 1 HG3 0.01 0.02 -0.01 -0.04 2.56 2.54 3i9eM1 MET 1 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 3i9eM1 LYS 2 H 0.02 0.10 0.09 -0.55 8.42 8.07 3i9eM1 LYS 2 HA 0.01 0.07 0.66 -0.75 4.32 4.31 3i9eM1 LYS 2 HB2 0.01 -0.03 0.11 -0.04 1.87 1.91 3i9eM1 LYS 2 HB3 0.00 0.14 -0.07 -0.04 1.79 1.82 3i9eM1 LYS 2 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 3i9eM1 LYS 2 HG3 -0.01 -0.03 0.09 -0.04 1.46 1.48 3i9eM1 LYS 2 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 3i9eM1 LYS 2 HD3 0.00 0.03 -0.09 -0.04 1.68 1.58 3i9eM1 LYS 2 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 3i9eM1 LYS 2 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 3i9eM1 THR 3 H 0.01 0.07 0.14 -0.55 8.28 7.95 3i9eM1 THR 3 HA 0.05 0.05 0.51 -0.75 4.39 4.25 3i9eM1 THR 3 HB -0.00 -0.02 0.10 -0.04 4.32 4.36 3i9eM1 THR 3 HG23 0.04 0.06 0.02 -0.04 1.22 1.29 3i9eM1 TYR 4 H 0.15 0.05 0.15 -0.55 8.29 8.09 3i9eM1 TYR 4 HA -0.01 0.05 0.39 -0.75 4.56 4.24 3i9eM1 TYR 4 HB2 -0.00 -0.01 0.10 -0.04 3.06 3.10 3i9eM1 TYR 4 HB3 -0.00 0.00 0.06 -0.04 2.98 3.00 3i9eM1 TYR 4 HD2 -0.01 0.01 -0.08 -0.04 7.15 7.03 3i9eM1 TYR 4 HE2 -0.01 -0.04 -0.09 -0.04 6.85 6.67 3i9eM1 VAL 5 H -0.84 0.21 0.18 -0.55 8.24 7.25 3i9eM1 VAL 5 HA -0.39 0.21 0.84 -0.75 4.13 4.03 3i9eM1 VAL 5 HB -0.20 0.03 -0.10 -0.04 2.12 1.81 3i9eM1 VAL 5 HG13 -0.21 0.01 0.07 -0.04 0.97 0.80 3i9eM1 VAL 5 HG23 -0.20 0.01 -0.06 -0.04 0.95 0.65 3i9eM1 PRO 6 HA -0.12 -0.02 0.33 -0.51 4.44 4.13 3i9eM1 PRO 6 HB2 -0.10 0.09 0.03 -0.04 2.28 2.25 3i9eM1 PRO 6 HB3 -0.02 -0.08 0.17 -0.04 2.02 2.05 3i9eM1 PRO 6 HG2 -0.11 0.14 0.07 -0.04 2.03 2.08 3i9eM1 PRO 6 HG3 -0.03 -0.02 0.10 -0.04 2.03 2.04 3i9eM1 PRO 6 HD2 -0.23 0.07 0.11 -0.04 3.68 3.58 3i9eM1 PRO 6 HD3 -0.27 0.21 0.11 -0.04 3.65 3.66 3i9eM1 LYS 7 H 0.00 0.05 0.15 -0.55 8.42 8.06 3i9eM1 LYS 7 HA -0.03 0.22 0.68 -0.75 4.32 4.44 3i9eM1 LYS 7 HB2 0.02 0.02 0.18 -0.04 1.87 2.04 3i9eM1 LYS 7 HB3 0.04 0.07 -0.04 -0.04 1.79 1.83 3i9eM1 LYS 7 HG2 0.03 -0.04 0.04 -0.04 1.46 1.45 3i9eM1 LYS 7 HG3 0.04 0.06 0.01 -0.04 1.46 1.54 3i9eM1 LYS 7 HD2 0.04 -0.06 -0.00 -0.04 1.69 1.63 3i9eM1 LYS 7 HD3 0.05 0.08 -0.02 -0.04 1.68 1.74 3i9eM1 LYS 7 HE2 0.09 0.01 0.00 -0.04 2.99 3.05 3i9eM1 LYS 7 HE3 0.08 0.05 -0.02 -0.04 2.99 3.05 3i9eM1 GLN 8 H 0.01 0.15 0.12 -0.55 8.47 8.21 3i9eM1 GLN 8 HA 0.01 0.18 0.48 -0.75 4.36 4.27 3i9eM1 GLN 8 HB2 0.02 -0.05 0.15 -0.04 2.15 2.23 3i9eM1 GLN 8 HB3 0.03 0.07 0.20 -0.04 2.02 2.28 3i9eM1 GLN 8 HG2 0.00 -0.04 0.00 -0.04 2.40 2.32 3i9eM1 GLN 8 HG3 0.01 -0.02 0.05 -0.04 2.39 2.40 3i9eM1 GLN 8 HE21 0.00 0.06 -0.05 -0.04 6.97 6.94 3i9eM1 GLN 8 HE22 -0.01 -0.04 -0.15 -0.04 7.69 7.45 3i9eM1 VAL 9 H 0.03 -0.15 -0.96 -0.55 8.24 6.61 3i9eM1 VAL 9 HA 0.05 -0.05 0.20 -0.75 4.13 3.58 3i9eM1 VAL 9 HB 0.05 -0.21 0.22 -0.04 2.12 2.14 3i9eM1 VAL 9 HG13 0.04 -0.03 0.06 -0.04 0.97 1.01 3i9eM1 VAL 9 HG23 0.03 0.08 -0.19 -0.04 0.95 0.83 3i9eM1 GLU 10 H 0.07 0.15 0.14 -0.55 8.60 8.41 3i9eM1 GLU 10 HA 0.08 0.28 0.74 -0.75 4.29 4.64 3i9eM1 GLU 10 HB2 0.06 -0.08 -0.27 -0.04 2.09 1.77 3i9eM1 GLU 10 HB3 0.08 -0.06 -0.06 -0.04 1.99 1.91 3i9eM1 GLU 10 HG2 0.05 -0.07 -0.04 -0.04 2.34 2.23 3i9eM1 GLU 10 HG3 0.08 0.01 -0.07 -0.04 2.34 2.31 3i9eM1 PRO 11 HA 0.25 0.17 0.37 -0.51 4.44 4.72 3i9eM1 PRO 11 HB2 0.28 -0.05 0.25 -0.04 2.28 2.72 3i9eM1 PRO 11 HB3 0.29 0.07 0.12 -0.04 2.02 2.45 3i9eM1 PRO 11 HG2 0.13 0.01 0.10 -0.04 2.03 2.23 3i9eM1 PRO 11 HG3 0.19 0.10 0.06 -0.04 2.03 2.34 3i9eM1 PRO 11 HD2 0.11 0.05 0.16 -0.04 3.68 3.96 3i9eM1 PRO 11 HD3 0.10 0.26 0.21 -0.04 3.65 4.19 3i9eM1 ARG 12 H 0.16 0.41 0.27 -0.55 8.46 8.75 3i9eM1 ARG 12 HA 0.23 0.03 0.54 -0.75 4.34 4.38 3i9eM1 ARG 12 HB2 0.12 -0.01 0.05 -0.04 1.90 2.02 3i9eM1 ARG 12 HB3 0.14 0.02 0.19 -0.04 1.80 2.10 3i9eM1 ARG 12 HG2 0.13 -0.02 -0.20 -0.04 1.67 1.54 3i9eM1 ARG 12 HG3 0.14 0.02 -0.17 -0.04 1.67 1.62 3i9eM1 ARG 12 HD2 0.09 -0.02 -0.03 -0.04 3.22 3.22 3i9eM1 ARG 12 HD3 0.10 -0.01 -0.00 -0.04 3.22 3.28 3i9eM1 TRP 13 H 0.55 0.14 0.24 -0.55 7.97 8.35 3i9eM1 TRP 13 HA 0.11 0.15 0.50 -0.75 4.62 4.63 3i9eM1 TRP 13 HB2 0.01 -0.18 0.10 -0.04 3.23 3.11 3i9eM1 TRP 13 HB3 0.02 0.12 -0.15 -0.04 3.23 3.18 3i9eM1 TRP 13 HD1 -0.04 0.42 0.14 -0.04 7.22 7.69 3i9eM1 TRP 13 HE1 -0.66 -0.01 0.04 -0.04 10.20 9.53 3i9eM1 TRP 13 HE3 0.02 0.08 -0.12 -0.04 7.59 7.53 3i9eM1 TRP 13 HZ2 -0.79 -0.02 -0.01 -0.04 7.44 6.59 3i9eM1 TRP 13 HZ3 0.07 0.00 -0.07 -0.04 7.13 7.08 3i9eM1 TRP 13 HH2 0.01 -0.02 -0.04 -0.04 7.19 7.10 3i9eM1 VAL 14 H 0.06 0.34 0.07 -0.55 8.24 8.15 3i9eM1 VAL 14 HA 0.09 0.20 0.60 -0.75 4.13 4.27 3i9eM1 VAL 14 HB -0.01 -0.05 -0.10 -0.04 2.12 1.92 3i9eM1 VAL 14 HG13 0.01 0.03 -0.04 -0.04 0.97 0.93 3i9eM1 VAL 14 HG23 0.04 0.04 -0.14 -0.04 0.95 0.85 3i9eM1 LEU 15 H 0.03 0.26 -0.07 -0.55 8.37 8.05 3i9eM1 LEU 15 HA -0.01 0.30 0.84 -0.75 4.35 4.72 3i9eM1 LEU 15 HB2 0.02 0.04 -0.26 -0.04 1.64 1.40 3i9eM1 LEU 15 HB3 0.02 -0.00 -0.02 -0.04 1.64 1.60 3i9eM1 LEU 15 HG 0.01 -0.00 -0.05 -0.04 1.64 1.55 3i9eM1 LEU 15 HD13 0.01 -0.03 -0.32 -0.04 0.93 0.54 3i9eM1 LEU 15 HD23 -0.15 0.03 -0.09 -0.04 0.89 0.64 3i9eM1 ILE 16 H -0.01 0.95 0.50 -0.55 8.25 9.14 3i9eM1 ILE 16 HA 0.00 0.24 1.12 -0.75 4.18 4.79 3i9eM1 ILE 16 HB -0.00 -0.01 0.01 -0.04 1.89 1.85 3i9eM1 ILE 16 HG12 -0.01 0.14 -0.18 -0.04 1.49 1.39 3i9eM1 ILE 16 HG13 -0.02 -0.02 -0.33 -0.04 1.21 0.80 3i9eM1 ILE 16 HG23 -0.00 -0.03 0.09 -0.04 0.93 0.94 3i9eM1 ILE 16 HD13 -0.03 -0.00 -0.11 -0.04 0.88 0.70 3i9eM1 ASP 17 H 0.01 0.11 0.19 -0.55 8.40 8.17 3i9eM1 ASP 17 HA 0.02 0.17 0.74 -0.75 4.63 4.80 3i9eM1 ASP 17 HB2 0.01 0.04 0.02 -0.04 2.71 2.75 3i9eM1 ASP 17 HB3 0.01 -0.03 0.13 -0.04 2.70 2.77 3i9eM1 ALA 18 H 0.01 0.02 0.04 -0.55 8.40 7.92 3i9eM1 ALA 18 HA 0.02 -0.08 0.32 -0.75 4.34 3.83 3i9eM1 ALA 18 HB3 0.03 0.13 -0.04 -0.04 1.41 1.49 3i9eM1 GLU 19 H 0.03 0.46 -0.22 -0.55 8.60 8.32 3i9eM1 GLU 19 HA 0.02 0.13 0.46 -0.75 4.29 4.15 3i9eM1 GLU 19 HB2 0.02 0.03 0.14 -0.04 2.09 2.25 3i9eM1 GLU 19 HB3 0.02 -0.08 0.03 -0.04 1.99 1.92 3i9eM1 GLU 19 HG2 0.01 -0.01 -0.22 -0.04 2.34 2.09 3i9eM1 GLU 19 HG3 0.02 -0.00 0.11 -0.04 2.34 2.42 3i9eM1 GLY 20 H 0.02 0.49 0.35 -0.55 8.43 8.74 3i9eM1 GLY 20 HA2 0.01 -0.06 0.42 -0.51 4.01 3.88 3i9eM1 GLY 20 HA3 0.01 -0.01 0.37 -0.51 4.01 3.87 3i9eM1 LYS 21 H 0.01 0.60 -0.48 -0.55 8.42 8.00 3i9eM1 LYS 21 HA 0.01 -0.04 0.46 -0.75 4.32 4.00 3i9eM1 LYS 21 HB2 0.01 0.05 0.01 -0.04 1.87 1.90 3i9eM1 LYS 21 HB3 0.00 -0.15 0.07 -0.04 1.79 1.67 3i9eM1 LYS 21 HG2 0.01 0.27 -0.08 -0.04 1.46 1.62 3i9eM1 LYS 21 HG3 0.01 -0.14 0.05 -0.04 1.46 1.33 3i9eM1 LYS 21 HD2 0.00 -0.06 0.03 -0.04 1.69 1.62 3i9eM1 LYS 21 HD3 0.01 0.03 -0.04 -0.04 1.68 1.63 3i9eM1 LYS 21 HE2 0.00 0.00 -0.00 -0.04 2.99 2.95 3i9eM1 LYS 21 HE3 0.01 0.11 -0.01 -0.04 2.99 3.06 3i9eM1 THR 22 H 0.00 0.05 0.16 -0.55 8.28 7.94 3i9eM1 THR 22 HA 0.01 0.07 0.33 -0.75 4.39 4.04 3i9eM1 THR 22 HB 0.00 -0.10 0.22 -0.04 4.32 4.40 3i9eM1 THR 22 HG23 0.01 -0.08 0.08 -0.04 1.22 1.20 3i9eM1 LEU 23 H 0.01 -0.23 0.01 -0.55 8.37 7.61 3i9eM1 LEU 23 HA 0.02 0.13 0.31 -0.75 4.35 4.05 3i9eM1 LEU 23 HB2 0.02 0.36 0.17 -0.04 1.64 2.15 3i9eM1 LEU 23 HB3 0.02 -0.16 -0.07 -0.04 1.64 1.39 3i9eM1 LEU 23 HG 0.04 -0.02 -0.43 -0.04 1.64 1.19 3i9eM1 LEU 23 HD13 0.04 0.02 -0.09 -0.04 0.93 0.86 3i9eM1 LEU 23 HD23 0.04 0.02 -0.06 -0.04 0.89 0.86 3i9eM1 GLY 24 H 0.02 0.21 0.11 -0.55 8.43 8.23 3i9eM1 GLY 24 HA2 0.03 0.22 0.42 -0.51 4.01 4.17 3i9eM1 GLY 24 HA3 0.02 0.10 0.33 -0.51 4.01 3.95 3i9eM1 ARG 25 H 0.01 -0.13 -0.14 -0.55 8.46 7.64 3i9eM1 ARG 25 HA -0.00 0.17 0.44 -0.75 4.34 4.20 3i9eM1 ARG 25 HB2 0.00 -0.17 0.13 -0.04 1.90 1.82 3i9eM1 ARG 25 HB3 -0.00 0.11 0.04 -0.04 1.80 1.91 3i9eM1 ARG 25 HG2 0.00 -0.11 0.09 -0.04 1.67 1.61 3i9eM1 ARG 25 HG3 0.00 0.03 0.07 -0.04 1.67 1.73 3i9eM1 ARG 25 HD2 -0.00 0.06 0.03 -0.04 3.22 3.26 3i9eM1 ARG 25 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.20 3i9eM1 LEU 26 H 0.00 -0.12 -0.21 -0.55 8.37 7.49 3i9eM1 LEU 26 HA -0.01 0.02 0.24 -0.75 4.35 3.85 3i9eM1 LEU 26 HB2 0.00 -0.09 -0.03 -0.04 1.64 1.48 3i9eM1 LEU 26 HB3 0.01 0.14 -0.03 -0.04 1.64 1.72 3i9eM1 LEU 26 HG -0.00 0.08 -0.39 -0.04 1.64 1.29 3i9eM1 LEU 26 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.86 3i9eM1 LEU 26 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 3i9eM1 ALA 27 H 0.01 0.41 -0.48 -0.55 8.40 7.78 3i9eM1 ALA 27 HA 0.00 -0.01 0.24 -0.75 4.34 3.81 3i9eM1 ALA 27 HB3 0.02 0.06 -0.05 -0.04 1.41 1.40 3i9eM1 THR 28 H -0.01 0.36 -0.11 -0.55 8.28 7.97 3i9eM1 THR 28 HA -0.03 0.05 0.34 -0.75 4.39 4.00 3i9eM1 THR 28 HB -0.02 0.10 0.22 -0.04 4.32 4.58 3i9eM1 THR 28 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.02 3i9eM1 LYS 29 H -0.03 0.21 -0.14 -0.55 8.42 7.91 3i9eM1 LYS 29 HA -0.06 -0.01 0.29 -0.75 4.32 3.79 3i9eM1 LYS 29 HB2 -0.04 0.01 0.14 -0.04 1.87 1.94 3i9eM1 LYS 29 HB3 -0.05 -0.00 0.02 -0.04 1.79 1.72 3i9eM1 LYS 29 HG2 -0.02 0.19 -0.01 -0.04 1.46 1.58 3i9eM1 LYS 29 HG3 -0.02 -0.11 -0.03 -0.04 1.46 1.26 3i9eM1 LYS 29 HD2 -0.03 0.03 -0.01 -0.04 1.69 1.64 3i9eM1 LYS 29 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 3i9eM1 LYS 29 HE2 -0.01 -0.05 -0.12 -0.04 2.99 2.76 3i9eM1 LYS 29 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 3i9eM1 ILE 30 H -0.04 0.51 -0.04 -0.55 8.25 8.13 3i9eM1 ILE 30 HA -0.07 -0.08 0.24 -0.75 4.18 3.52 3i9eM1 ILE 30 HB -0.03 0.09 0.04 -0.04 1.89 1.95 3i9eM1 ILE 30 HG12 -0.03 -0.10 -0.04 -0.04 1.49 1.28 3i9eM1 ILE 30 HG13 -0.02 0.47 0.05 -0.04 1.21 1.66 3i9eM1 ILE 30 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.66 3i9eM1 ILE 30 HD13 -0.01 -0.04 -0.20 -0.04 0.88 0.58 3i9eM1 ALA 31 H -0.04 0.95 -0.11 -0.55 8.40 8.66 3i9eM1 ALA 31 HA -0.04 -0.05 0.36 -0.75 4.34 3.86 3i9eM1 ALA 31 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 3i9eM1 THR 32 H -0.08 0.67 0.07 -0.55 8.28 8.39 3i9eM1 THR 32 HA -0.14 -0.00 0.41 -0.75 4.39 3.90 3i9eM1 THR 32 HB -0.11 0.13 0.11 -0.04 4.32 4.40 3i9eM1 THR 32 HG23 -0.12 -0.04 -0.12 -0.04 1.22 0.90 3i9eM1 LEU 33 H -0.13 0.43 -0.37 -0.55 8.37 7.76 3i9eM1 LEU 33 HA -0.40 -0.08 0.43 -0.75 4.35 3.54 3i9eM1 LEU 33 HB2 -0.14 0.15 0.09 -0.04 1.64 1.70 3i9eM1 LEU 33 HB3 -0.15 -0.01 -0.09 -0.04 1.64 1.35 3i9eM1 LEU 33 HG -0.50 -0.07 -0.02 -0.04 1.64 1.01 3i9eM1 LEU 33 HD13 -0.24 -0.01 -0.17 -0.04 0.93 0.47 3i9eM1 LEU 33 HD23 -0.12 -0.02 -0.11 -0.04 0.89 0.60 3i9eM1 LEU 34 H -0.09 0.49 -0.00 -0.55 8.37 8.22 3i9eM1 LEU 34 HA -0.10 0.13 0.37 -0.75 4.35 3.99 3i9eM1 LEU 34 HB2 -0.05 0.14 0.18 -0.04 1.64 1.86 3i9eM1 LEU 34 HB3 -0.06 -0.04 -0.06 -0.04 1.64 1.44 3i9eM1 LEU 34 HG -0.07 -0.06 -0.09 -0.04 1.64 1.39 3i9eM1 LEU 34 HD13 -0.19 0.03 -0.02 -0.04 0.93 0.71 3i9eM1 LEU 34 HD23 -0.08 -0.07 -0.11 -0.04 0.89 0.58 3i9eM1 ARG 35 H -0.04 0.45 -0.26 -0.55 8.46 8.05 3i9eM1 ARG 35 HA 0.20 0.01 0.81 -0.75 4.34 4.60 3i9eM1 ARG 35 HB2 0.19 -0.07 -0.01 -0.04 1.90 1.97 3i9eM1 ARG 35 HB3 0.09 0.03 0.02 -0.04 1.80 1.89 3i9eM1 ARG 35 HG2 -0.12 0.25 0.14 -0.04 1.67 1.90 3i9eM1 ARG 35 HG3 -0.41 -0.07 0.13 -0.04 1.67 1.27 3i9eM1 ARG 35 HD2 -0.06 0.04 0.01 -0.04 3.22 3.18 3i9eM1 ARG 35 HD3 -0.21 -0.04 -0.00 -0.04 3.22 2.93 3i9eM1 GLY 36 H 0.33 0.05 0.00 -0.55 8.43 8.26 3i9eM1 GLY 36 HA2 0.25 0.04 0.35 -0.51 4.01 4.13 3i9eM1 GLY 36 HA3 0.28 0.03 0.35 -0.51 4.01 4.16 3i9eM1 LYS 37 H 0.05 0.71 0.57 -0.55 8.42 9.19 3i9eM1 LYS 37 HA -0.47 0.11 0.77 -0.75 4.32 3.98 3i9eM1 LYS 37 HB2 -0.27 0.08 0.17 -0.04 1.87 1.81 3i9eM1 LYS 37 HB3 -0.43 -0.09 0.18 -0.04 1.79 1.41 3i9eM1 LYS 37 HG2 -2.07 -0.10 -0.19 -0.04 1.46 -0.94 3i9eM1 LYS 37 HG3 -0.72 0.34 0.07 -0.04 1.46 1.11 3i9eM1 LYS 37 HD2 -0.59 -0.02 -0.01 -0.04 1.69 1.02 3i9eM1 LYS 37 HD3 -0.38 -0.02 0.04 -0.04 1.68 1.28 3i9eM1 LYS 37 HE2 -0.52 -0.00 0.04 -0.04 2.99 2.46 3i9eM1 LYS 37 HE3 -0.95 -0.02 -0.03 -0.04 2.99 1.95 3i9eM1 HIS 38 H 0.26 -0.05 -0.13 -0.55 8.41 7.95 3i9eM1 HIS 38 HA -0.03 0.18 0.76 -0.75 4.63 4.78 3i9eM1 HIS 38 HB2 -0.01 -0.02 0.03 -0.04 3.26 3.23 3i9eM1 HIS 38 HB3 -0.04 0.03 -0.04 -0.04 3.20 3.10 3i9eM1 HIS 38 HD2 0.01 -0.02 -0.07 -0.04 6.97 6.85 3i9eM1 HIS 38 HE1 0.01 0.13 0.09 -0.04 7.75 7.94 3i9eM1 ARG 39 H -0.34 -0.06 -0.19 -0.55 8.46 7.32 3i9eM1 ARG 39 HA -0.13 0.14 0.49 -0.75 4.34 4.09 3i9eM1 ARG 39 HB2 -0.03 0.08 0.11 -0.04 1.90 2.01 3i9eM1 ARG 39 HB3 0.00 -0.10 -0.06 -0.04 1.80 1.60 3i9eM1 ARG 39 HG2 -0.11 0.01 0.05 -0.04 1.67 1.58 3i9eM1 ARG 39 HG3 -0.52 -0.05 0.04 -0.04 1.67 1.10 3i9eM1 ARG 39 HD2 -0.04 0.06 0.16 -0.04 3.22 3.36 3i9eM1 ARG 39 HD3 0.02 -0.05 0.06 -0.04 3.22 3.21 3i9eM1 PRO 40 HA 0.07 0.10 0.30 -0.51 4.44 4.41 3i9eM1 PRO 40 HB2 0.04 -0.01 0.01 -0.04 2.28 2.27 3i9eM1 PRO 40 HB3 0.04 0.02 0.13 -0.04 2.02 2.16 3i9eM1 PRO 40 HG2 0.02 -0.00 0.09 -0.04 2.03 2.09 3i9eM1 PRO 40 HG3 0.03 0.09 0.09 -0.04 2.03 2.20 3i9eM1 PRO 40 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 3i9eM1 PRO 40 HD3 -0.01 0.28 0.35 -0.04 3.65 4.24 3i9eM1 ASP 41 H 0.09 -0.03 -1.04 -0.55 8.40 6.86 3i9eM1 ASP 41 HA 0.14 0.22 0.75 -0.75 4.63 4.99 3i9eM1 ASP 41 HB2 0.14 -0.00 0.10 -0.04 2.71 2.90 3i9eM1 ASP 41 HB3 0.20 -0.02 -0.09 -0.04 2.70 2.75 3i9eM1 TRP 42 H 0.27 0.26 -0.22 -0.55 7.97 7.73 3i9eM1 TRP 42 HA -0.02 0.03 0.44 -0.75 4.62 4.32 3i9eM1 TRP 42 HB2 -0.00 0.16 0.20 -0.04 3.23 3.54 3i9eM1 TRP 42 HB3 0.00 -0.07 0.08 -0.04 3.23 3.20 3i9eM1 TRP 42 HD1 0.00 -0.02 -0.09 -0.04 7.22 7.08 3i9eM1 TRP 42 HE1 0.00 -0.04 -0.09 -0.04 10.20 10.02 3i9eM1 TRP 42 HE3 -0.00 0.29 -0.06 -0.04 7.59 7.77 3i9eM1 TRP 42 HZ2 -0.00 -0.03 -0.10 -0.04 7.44 7.27 3i9eM1 TRP 42 HZ3 0.00 -0.20 -0.18 -0.04 7.13 6.71 3i9eM1 TRP 42 HH2 -0.01 0.03 -0.09 -0.04 7.19 7.08 3i9eM1 THR 43 H -0.63 0.10 0.16 -0.55 8.28 7.37 3i9eM1 THR 43 HA -0.81 0.25 0.95 -0.75 4.39 4.02 3i9eM1 THR 43 HB -0.36 -0.15 -0.04 -0.04 4.32 3.73 3i9eM1 THR 43 HG23 -0.27 0.02 -0.02 -0.04 1.22 0.92 3i9eM1 PRO 44 HA -0.52 0.11 0.48 -0.51 4.44 4.00 3i9eM1 PRO 44 HB2 -0.06 0.04 0.00 -0.04 2.28 2.22 3i9eM1 PRO 44 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 3i9eM1 PRO 44 HG2 -0.23 -0.23 0.17 -0.04 2.03 1.70 3i9eM1 PRO 44 HG3 -0.14 0.09 0.08 -0.04 2.03 2.01 3i9eM1 PRO 44 HD2 -0.53 0.17 0.23 -0.04 3.68 3.51 3i9eM1 PRO 44 HD3 -0.90 0.21 0.06 -0.04 3.65 2.98 3i9eM1 ASN 45 H -0.24 0.16 -0.00 -0.55 8.53 7.90 3i9eM1 ASN 45 HA -0.09 0.07 0.30 -0.75 4.76 4.29 3i9eM1 ASN 45 HB2 -0.08 0.02 0.18 -0.04 2.88 2.95 3i9eM1 ASN 45 HB3 -0.10 -0.03 0.11 -0.04 2.79 2.74 3i9eM1 ASN 45 HD21 -0.12 0.03 -0.06 -0.04 7.03 6.84 3i9eM1 ASN 45 HD22 -0.09 -0.02 0.00 -0.04 7.74 7.60 3i9eM1 VAL 46 H -0.22 0.22 -0.96 -0.55 8.24 6.73 3i9eM1 VAL 46 HA -0.08 0.15 0.83 -0.75 4.13 4.27 3i9eM1 VAL 46 HB -0.14 -0.04 -0.48 -0.04 2.12 1.41 3i9eM1 VAL 46 HG13 -0.20 -0.00 -0.20 -0.04 0.97 0.53 3i9eM1 VAL 46 HG23 -0.07 0.02 -0.12 -0.04 0.95 0.74 3i9eM1 ALA 47 H -0.19 0.30 0.13 -0.55 8.40 8.09 3i9eM1 ALA 47 HA 0.04 -0.09 0.50 -0.75 4.34 4.04 3i9eM1 ALA 47 HB3 -0.00 0.11 0.17 -0.04 1.41 1.65 3i9eM1 MET 48 H 0.10 0.04 0.15 -0.55 8.47 8.21 3i9eM1 MET 48 HA 0.05 0.25 0.73 -0.75 4.52 4.79 3i9eM1 MET 48 HB2 0.05 -0.05 0.23 -0.04 2.15 2.34 3i9eM1 MET 48 HB3 0.02 0.09 -0.02 -0.04 2.03 2.08 3i9eM1 MET 48 HG2 -0.02 0.05 0.01 -0.04 2.63 2.63 3i9eM1 MET 48 HG3 -0.06 -0.05 -0.12 -0.04 2.56 2.29 3i9eM1 MET 48 HE3 0.10 0.06 -0.06 -0.04 2.10 2.16 3i9eM1 GLY 49 H 0.05 0.19 0.07 -0.55 8.43 8.19 3i9eM1 GLY 49 HA2 0.15 -0.01 0.73 -0.51 4.01 4.37 3i9eM1 GLY 49 HA3 0.08 0.55 0.40 -0.51 4.01 4.53 3i9eM1 ASP 50 H 0.12 0.23 0.16 -0.55 8.40 8.36 3i9eM1 ASP 50 HA 0.06 -0.02 0.40 -0.75 4.63 4.32 3i9eM1 ASP 50 HB2 -0.01 -0.05 0.00 -0.04 2.71 2.60 3i9eM1 ASP 50 HB3 0.01 0.04 -0.07 -0.04 2.70 2.63 3i9eM1 PHE 51 H -0.09 0.06 -0.10 -0.55 8.34 7.66 3i9eM1 PHE 51 HA -0.49 0.27 0.55 -0.75 4.62 4.19 3i9eM1 PHE 51 HB2 -2.28 -0.11 0.09 -0.04 3.15 0.80 3i9eM1 PHE 51 HB3 -2.28 0.01 -0.02 -0.04 3.06 0.73 3i9eM1 PHE 51 HD2 -0.53 -0.01 -0.04 -0.04 7.28 6.66 3i9eM1 PHE 51 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 3i9eM1 PHE 51 HZ 0.05 -0.03 -0.00 -0.04 7.32 7.30 3i9eM1 VAL 52 H -0.25 0.45 0.29 -0.55 8.24 8.18 3i9eM1 VAL 52 HA -0.09 0.04 0.54 -0.75 4.13 3.87 3i9eM1 VAL 52 HB -0.12 0.07 0.09 -0.04 2.12 2.11 3i9eM1 VAL 52 HG13 -0.05 -0.06 -0.31 -0.04 0.97 0.51 3i9eM1 VAL 52 HG23 -0.09 0.05 -0.12 -0.04 0.95 0.75 3i9eM1 VAL 53 H -0.02 0.21 0.02 -0.55 8.24 7.90 3i9eM1 VAL 53 HA 0.02 0.27 0.99 -0.75 4.13 4.66 3i9eM1 VAL 53 HB -0.06 0.01 0.19 -0.04 2.12 2.22 3i9eM1 VAL 53 HG13 -0.20 0.01 -0.16 -0.04 0.97 0.58 3i9eM1 VAL 53 HG23 0.15 0.01 -0.18 -0.04 0.95 0.89 3i9eM1 VAL 54 H 0.06 0.52 0.26 -0.55 8.24 8.53 3i9eM1 VAL 54 HA 0.01 0.12 0.92 -0.75 4.13 4.42 3i9eM1 VAL 54 HB 0.03 -0.05 0.01 -0.04 2.12 2.08 3i9eM1 VAL 54 HG13 0.03 0.01 -0.23 -0.04 0.97 0.73 3i9eM1 VAL 54 HG23 -0.01 -0.01 -0.25 -0.04 0.95 0.64 3i9eM1 VAL 55 H 0.04 0.39 0.16 -0.55 8.24 8.28 3i9eM1 VAL 55 HA 0.12 0.25 0.94 -0.75 4.13 4.68 3i9eM1 VAL 55 HB 0.08 -0.06 0.18 -0.04 2.12 2.27 3i9eM1 VAL 55 HG13 0.05 0.02 -0.23 -0.04 0.97 0.77 3i9eM1 VAL 55 HG23 0.04 0.13 0.07 -0.04 0.95 1.15 3i9eM1 ASN 56 H 0.08 1.10 0.07 -0.55 8.53 9.24 3i9eM1 ASN 56 HA 0.06 -0.14 0.27 -0.75 4.76 4.19 3i9eM1 ASN 56 HB2 0.04 0.34 0.01 -0.04 2.88 3.23 3i9eM1 ASN 56 HB3 0.04 -0.15 0.24 -0.04 2.79 2.87 3i9eM1 ASN 56 HD21 0.03 -0.01 -0.03 -0.04 7.03 6.99 3i9eM1 ASN 56 HD22 0.03 -0.06 -0.00 -0.04 7.74 7.67 3i9eM1 ALA 57 H 0.08 0.58 -0.38 -0.55 8.40 8.13 3i9eM1 ALA 57 HA 0.04 -0.01 0.50 -0.75 4.34 4.12 3i9eM1 ALA 57 HB3 0.05 0.01 -0.02 -0.04 1.41 1.41 3i9eM1 ASP 58 H 0.04 0.10 0.20 -0.55 8.40 8.19 3i9eM1 ASP 58 HA 0.04 0.02 0.33 -0.75 4.63 4.27 3i9eM1 ASP 58 HB2 0.03 0.06 0.19 -0.04 2.71 2.95 3i9eM1 ASP 58 HB3 0.04 0.15 0.57 -0.04 2.70 3.42 3i9eM1 LYS 59 H 0.03 0.47 0.09 -0.55 8.42 8.46 3i9eM1 LYS 59 HA 0.02 0.22 0.80 -0.75 4.32 4.61 3i9eM1 LYS 59 HB2 0.03 0.08 0.26 -0.04 1.87 2.19 3i9eM1 LYS 59 HB3 0.02 -0.09 0.27 -0.04 1.79 1.95 3i9eM1 LYS 59 HG2 0.03 0.00 -0.04 -0.04 1.46 1.41 3i9eM1 LYS 59 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 3i9eM1 LYS 59 HD2 0.02 0.12 -0.36 -0.04 1.69 1.44 3i9eM1 LYS 59 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.60 3i9eM1 LYS 59 HE2 0.02 -0.04 0.02 -0.04 2.99 2.95 3i9eM1 LYS 59 HE3 0.02 -0.00 0.07 -0.04 2.99 3.04 3i9eM1 ILE 60 H 0.03 0.07 -0.42 -0.55 8.25 7.38 3i9eM1 ILE 60 HA 0.02 0.26 0.68 -0.75 4.18 4.39 3i9eM1 ILE 60 HB 0.03 0.05 -0.01 -0.04 1.89 1.91 3i9eM1 ILE 60 HG12 0.03 -0.06 -0.00 -0.04 1.49 1.42 3i9eM1 ILE 60 HG13 0.03 0.05 -0.03 -0.04 1.21 1.22 3i9eM1 ILE 60 HG23 0.02 0.11 0.07 -0.04 0.93 1.09 3i9eM1 ILE 60 HD13 0.03 -0.01 0.00 -0.04 0.88 0.86 3i9eM1 ARG 61 H 0.01 0.75 0.28 -0.55 8.46 8.96 3i9eM1 ARG 61 HA 0.01 0.06 0.49 -0.75 4.34 4.15 3i9eM1 ARG 61 HB2 0.01 0.26 -0.18 -0.04 1.90 1.95 3i9eM1 ARG 61 HB3 0.01 -0.20 -0.05 -0.04 1.80 1.51 3i9eM1 ARG 61 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 3i9eM1 ARG 61 HG3 0.01 -0.09 0.03 -0.04 1.67 1.58 3i9eM1 ARG 61 HD2 0.01 0.04 0.03 -0.04 3.22 3.25 3i9eM1 ARG 61 HD3 0.01 -0.04 0.00 -0.04 3.22 3.14 3i9eM1 VAL 62 H 0.00 0.16 0.00 -0.55 8.24 7.86 3i9eM1 VAL 62 HA 0.00 0.04 0.65 -0.75 4.13 4.07 3i9eM1 VAL 62 HB -0.00 -0.04 0.06 -0.04 2.12 2.10 3i9eM1 VAL 62 HG13 -0.01 0.02 -0.13 -0.04 0.97 0.80 3i9eM1 VAL 62 HG23 0.01 0.06 -0.38 -0.04 0.95 0.60 3i9eM1 THR 63 H 0.00 0.05 0.05 -0.55 8.28 7.84 3i9eM1 THR 63 HA -0.00 0.05 0.40 -0.75 4.39 4.08 3i9eM1 THR 63 HB -0.00 -0.01 0.13 -0.04 4.32 4.40 3i9eM1 THR 63 HG23 -0.00 -0.01 -0.02 -0.04 1.22 1.16 3i9eM1 GLY 64 H -0.00 0.09 0.21 -0.55 8.43 8.17 3i9eM1 GLY 64 HA2 -0.01 0.05 0.38 -0.51 4.01 3.92 3i9eM1 GLY 64 HA3 -0.01 0.03 0.49 -0.51 4.01 4.01 3i9eM1 LYS 65 H -0.01 0.17 0.18 -0.55 8.42 8.20 3i9eM1 LYS 65 HA -0.01 0.21 0.72 -0.75 4.32 4.48 3i9eM1 LYS 65 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 3i9eM1 LYS 65 HB3 -0.01 0.05 0.12 -0.04 1.79 1.91 3i9eM1 LYS 65 HG2 -0.01 -0.11 0.15 -0.04 1.46 1.45 3i9eM1 LYS 65 HG3 -0.01 0.06 0.06 -0.04 1.46 1.53 3i9eM1 LYS 65 HD2 -0.01 0.03 0.03 -0.04 1.69 1.69 3i9eM1 LYS 65 HD3 -0.01 0.02 0.03 -0.04 1.68 1.67 3i9eM1 LYS 65 HE2 -0.01 -0.04 0.03 -0.04 2.99 2.93 3i9eM1 LYS 65 HE3 -0.01 0.03 0.03 -0.04 2.99 2.99 3i9eM1 LYS 66 H -0.02 0.20 -0.27 -0.55 8.42 7.77 3i9eM1 LYS 66 HA -0.04 0.15 0.12 -0.75 4.32 3.79 3i9eM1 LYS 66 HB2 -0.03 0.03 -0.12 -0.04 1.87 1.71 3i9eM1 LYS 66 HB3 -0.05 0.00 -0.12 -0.04 1.79 1.58 3i9eM1 LYS 66 HG2 -0.03 -0.02 0.03 -0.04 1.46 1.40 3i9eM1 LYS 66 HG3 -0.02 0.14 0.07 -0.04 1.46 1.61 3i9eM1 LYS 66 HD2 -0.01 -0.04 -0.08 -0.04 1.69 1.52 3i9eM1 LYS 66 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 3i9eM1 LYS 66 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3i9eM1 LYS 66 HE3 -0.01 0.13 -0.01 -0.04 2.99 3.06 3i9eM1 LEU 67 H -0.02 0.16 -0.52 -0.55 8.37 7.44 3i9eM1 LEU 67 HA -0.03 0.00 0.24 -0.75 4.35 3.81 3i9eM1 LEU 67 HB2 -0.02 -0.01 0.01 -0.04 1.64 1.58 3i9eM1 LEU 67 HB3 -0.01 -0.00 -0.03 -0.04 1.64 1.55 3i9eM1 LEU 67 HG -0.01 -0.03 -0.04 -0.04 1.64 1.52 3i9eM1 LEU 67 HD13 -0.01 0.02 0.01 -0.04 0.93 0.91 3i9eM1 LEU 67 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.81 3i9eM1 GLU 68 H -0.03 0.47 -0.14 -0.55 8.60 8.36 3i9eM1 GLU 68 HA -0.03 0.06 0.81 -0.75 4.29 4.38 3i9eM1 GLU 68 HB2 -0.02 0.01 0.13 -0.04 2.09 2.17 3i9eM1 GLU 68 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 3i9eM1 GLU 68 HG2 -0.01 0.00 -0.06 -0.04 2.34 2.23 3i9eM1 GLU 68 HG3 -0.01 -0.01 -0.00 -0.04 2.34 2.27 3i9eM1 GLN 69 H -0.03 0.26 -0.07 -0.55 8.47 8.08 3i9eM1 GLN 69 HA -0.04 0.18 0.93 -0.75 4.36 4.67 3i9eM1 GLN 69 HB2 -0.03 0.00 0.11 -0.04 2.15 2.19 3i9eM1 GLN 69 HB3 -0.03 0.01 0.00 -0.04 2.02 1.97 3i9eM1 GLN 69 HG2 -0.02 0.02 0.00 -0.04 2.40 2.35 3i9eM1 GLN 69 HG3 -0.03 -0.04 -0.04 -0.04 2.39 2.23 3i9eM1 GLN 69 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 3i9eM1 GLN 69 HE22 -0.02 0.02 0.02 -0.04 7.69 7.68 3i9eM1 LYS 70 H -0.09 0.31 -0.23 -0.55 8.42 7.86 3i9eM1 LYS 70 HA -0.11 0.05 0.56 -0.75 4.32 4.07 3i9eM1 LYS 70 HB2 -0.10 -0.02 -0.07 -0.04 1.87 1.64 3i9eM1 LYS 70 HB3 -0.17 0.02 0.04 -0.04 1.79 1.65 3i9eM1 LYS 70 HG2 -0.32 0.04 -0.26 -0.04 1.46 0.88 3i9eM1 LYS 70 HG3 -0.13 -0.00 0.00 -0.04 1.46 1.29 3i9eM1 LYS 70 HD2 -0.10 -0.05 -0.08 -0.04 1.69 1.41 3i9eM1 LYS 70 HD3 -0.27 -0.05 -0.08 -0.04 1.68 1.24 3i9eM1 LYS 70 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.88 3i9eM1 LYS 70 HE3 -0.64 0.02 -0.14 -0.04 2.99 2.19 3i9eM1 ILE 71 H -0.12 0.17 0.08 -0.55 8.25 7.83 3i9eM1 ILE 71 HA -0.21 0.30 1.12 -0.75 4.18 4.63 3i9eM1 ILE 71 HB -0.04 -0.01 -0.05 -0.04 1.89 1.75 3i9eM1 ILE 71 HG12 -0.06 -0.04 -0.09 -0.04 1.49 1.27 3i9eM1 ILE 71 HG13 -0.03 0.04 -0.12 -0.04 1.21 1.05 3i9eM1 ILE 71 HG23 -0.01 0.04 -0.31 -0.04 0.93 0.61 3i9eM1 ILE 71 HD13 -0.07 -0.02 -0.42 -0.04 0.88 0.34 3i9eM1 TYR 72 H -0.09 0.76 0.37 -0.55 8.29 8.77 3i9eM1 TYR 72 HA -0.01 0.11 0.76 -0.75 4.56 4.66 3i9eM1 TYR 72 HB2 -0.02 0.01 0.13 -0.04 3.06 3.13 3i9eM1 TYR 72 HB3 -0.01 0.05 0.01 -0.04 2.98 2.99 3i9eM1 TYR 72 HD2 -0.10 0.02 -0.04 -0.04 7.15 6.99 3i9eM1 TYR 72 HE2 -0.22 -0.01 -0.04 -0.04 6.85 6.54 3i9eM1 THR 73 H 0.16 0.18 0.20 -0.55 8.28 8.27 3i9eM1 THR 73 HA 0.08 0.55 1.21 -0.75 4.39 5.48 3i9eM1 THR 73 HB 0.08 -0.06 -0.08 -0.04 4.32 4.22 3i9eM1 THR 73 HG23 0.05 -0.01 -0.22 -0.04 1.22 1.00 3i9eM1 ARG 74 H 0.07 0.33 0.21 -0.55 8.46 8.52 3i9eM1 ARG 74 HA 0.06 0.16 0.78 -0.75 4.34 4.59 3i9eM1 ARG 74 HB2 0.03 -0.01 0.13 -0.04 1.90 2.01 3i9eM1 ARG 74 HB3 0.01 0.03 -0.03 -0.04 1.80 1.76 3i9eM1 ARG 74 HG2 0.03 0.13 -0.11 -0.04 1.67 1.69 3i9eM1 ARG 74 HG3 0.05 -0.03 -0.37 -0.04 1.67 1.28 3i9eM1 ARG 74 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 3i9eM1 ARG 74 HD3 0.00 -0.01 -0.09 -0.04 3.22 3.08 3i9eM1 TYR 75 H 0.16 0.17 0.03 -0.55 8.29 8.11 3i9eM1 TYR 75 HA 0.03 0.00 0.47 -0.75 4.56 4.31 3i9eM1 TYR 75 HB2 0.02 -0.10 0.03 -0.04 3.06 2.97 3i9eM1 TYR 75 HB3 0.02 -0.01 0.15 -0.04 2.98 3.10 3i9eM1 TYR 75 HD2 0.03 -0.15 -0.08 -0.04 7.15 6.90 3i9eM1 TYR 75 HE2 0.03 -0.03 -0.15 -0.04 6.85 6.66 3i9eM1 SER 76 H -0.18 0.39 -0.04 -0.55 8.46 8.08 3i9eM1 SER 76 HA -0.21 0.08 0.37 -0.75 4.49 3.98 3i9eM1 SER 76 HB2 -0.13 -0.08 0.22 -0.04 3.95 3.91 3i9eM1 SER 76 HB3 -0.13 0.16 0.16 -0.04 3.93 4.07 3i9eM1 GLY 77 H 0.07 0.06 0.16 -0.55 8.43 8.17 3i9eM1 GLY 77 HA2 -0.43 0.29 0.90 -0.51 4.01 4.26 3i9eM1 GLY 77 HA3 -0.05 0.01 0.30 -0.51 4.01 3.76 3i9eM1 TYR 78 H 0.36 -0.07 0.04 -0.55 8.29 8.07 3i9eM1 TYR 78 HA 0.03 0.19 0.50 -0.75 4.56 4.53 3i9eM1 TYR 78 HB2 -0.02 -0.03 -0.00 -0.04 3.06 2.97 3i9eM1 TYR 78 HB3 0.01 0.12 0.03 -0.04 2.98 3.11 3i9eM1 TYR 78 HD2 -0.05 -0.17 0.08 -0.04 7.15 6.97 3i9eM1 TYR 78 HE2 -0.03 0.01 0.00 -0.04 6.85 6.80 3i9eM1 PRO 79 HA 0.13 -0.00 0.47 -0.51 4.44 4.53 3i9eM1 PRO 79 HB2 0.07 0.03 0.14 -0.04 2.28 2.49 3i9eM1 PRO 79 HB3 0.06 0.04 0.08 -0.04 2.02 2.15 3i9eM1 PRO 79 HG2 0.03 0.05 0.09 -0.04 2.03 2.16 3i9eM1 PRO 79 HG3 0.05 0.07 0.08 -0.04 2.03 2.19 3i9eM1 PRO 79 HD2 0.12 0.11 0.19 -0.04 3.68 4.05 3i9eM1 PRO 79 HD3 0.01 0.16 0.22 -0.04 3.65 3.99 3i9eM1 GLY 80 H 0.13 0.14 0.23 -0.55 8.43 8.38 3i9eM1 GLY 80 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 3i9eM1 GLY 80 HA3 0.07 0.15 0.58 -0.51 4.01 4.30 3i9eM1 GLY 81 H 0.22 0.41 -0.10 -0.55 8.43 8.41 3i9eM1 GLY 81 HA2 0.04 0.11 0.33 -0.51 4.01 3.98 3i9eM1 GLY 81 HA3 0.06 -0.04 0.20 -0.51 4.01 3.72 3i9eM1 LEU 82 H 0.20 -0.07 -0.44 -0.55 8.37 7.51 3i9eM1 LEU 82 HA 0.19 -0.00 0.32 -0.75 4.35 4.10 3i9eM1 LEU 82 HB2 0.14 -0.02 0.01 -0.04 1.64 1.73 3i9eM1 LEU 82 HB3 0.09 0.00 -0.03 -0.04 1.64 1.66 3i9eM1 LEU 82 HG 0.06 0.02 -0.55 -0.04 1.64 1.13 3i9eM1 LEU 82 HD13 0.10 -0.07 -0.13 -0.04 0.93 0.79 3i9eM1 LEU 82 HD23 0.04 0.00 -0.11 -0.04 0.89 0.78 3i9eM1 LYS 83 H 0.08 0.01 0.01 -0.55 8.42 7.96 3i9eM1 LYS 83 HA 0.04 0.18 0.94 -0.75 4.32 4.73 3i9eM1 LYS 83 HB2 0.03 0.04 0.18 -0.04 1.87 2.08 3i9eM1 LYS 83 HB3 0.03 -0.01 -0.06 -0.04 1.79 1.72 3i9eM1 LYS 83 HG2 0.02 0.08 -0.08 -0.04 1.46 1.43 3i9eM1 LYS 83 HG3 0.01 0.21 -0.20 -0.04 1.46 1.43 3i9eM1 LYS 83 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.60 3i9eM1 LYS 83 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.58 3i9eM1 LYS 83 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 3i9eM1 LYS 83 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 3i9eM1 LYS 84 H 0.03 0.21 0.11 -0.55 8.42 8.21 3i9eM1 LYS 84 HA 0.04 0.27 0.92 -0.75 4.32 4.80 3i9eM1 LYS 84 HB2 0.02 0.00 0.11 -0.04 1.87 1.96 3i9eM1 LYS 84 HB3 0.01 -0.01 -0.07 -0.04 1.79 1.68 3i9eM1 LYS 84 HG2 0.02 0.03 -0.16 -0.04 1.46 1.31 3i9eM1 LYS 84 HG3 0.03 -0.07 -0.22 -0.04 1.46 1.16 3i9eM1 LYS 84 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 3i9eM1 LYS 84 HD3 0.00 -0.00 -0.07 -0.04 1.68 1.57 3i9eM1 LYS 84 HE2 0.02 -0.01 -0.10 -0.04 2.99 2.86 3i9eM1 LYS 84 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 3i9eM1 ILE 85 H 0.05 0.81 0.31 -0.55 8.25 8.87 3i9eM1 ILE 85 HA 0.03 0.22 1.00 -0.75 4.18 4.67 3i9eM1 ILE 85 HB 0.13 -0.03 0.11 -0.04 1.89 2.06 3i9eM1 ILE 85 HG12 0.04 0.07 -0.22 -0.04 1.49 1.34 3i9eM1 ILE 85 HG13 0.06 0.00 -0.37 -0.04 1.21 0.86 3i9eM1 ILE 85 HG23 0.08 0.01 -0.13 -0.04 0.93 0.84 3i9eM1 ILE 85 HD13 0.06 -0.00 -0.11 -0.04 0.88 0.79 3i9eM1 PRO 86 HA -0.10 0.20 0.65 -0.51 4.44 4.69 3i9eM1 PRO 86 HB2 -0.03 0.05 0.16 -0.04 2.28 2.41 3i9eM1 PRO 86 HB3 -0.03 0.08 0.14 -0.04 2.02 2.17 3i9eM1 PRO 86 HG2 -0.00 -0.19 0.21 -0.04 2.03 2.00 3i9eM1 PRO 86 HG3 -0.01 0.09 0.13 -0.04 2.03 2.20 3i9eM1 PRO 86 HD2 0.01 0.11 0.28 -0.04 3.68 4.04 3i9eM1 PRO 86 HD3 -0.00 0.21 0.12 -0.04 3.65 3.94 3i9eM1 LEU 87 H -0.18 0.67 0.34 -0.55 8.37 8.66 3i9eM1 LEU 87 HA -0.07 -0.03 0.36 -0.75 4.35 3.85 3i9eM1 LEU 87 HB2 -0.21 0.10 0.12 -0.04 1.64 1.61 3i9eM1 LEU 87 HB3 -0.08 0.16 0.10 -0.04 1.64 1.78 3i9eM1 LEU 87 HG -0.03 -0.02 -0.02 -0.04 1.64 1.53 3i9eM1 LEU 87 HD13 -0.04 -0.02 -0.24 -0.04 0.93 0.58 3i9eM1 LEU 87 HD23 0.02 -0.03 -0.20 -0.04 0.89 0.63 3i9eM1 GLU 88 H -0.03 0.50 -0.05 -0.55 8.60 8.47 3i9eM1 GLU 88 HA 0.00 -0.01 0.38 -0.75 4.29 3.91 3i9eM1 GLU 88 HB2 -0.01 -0.03 0.13 -0.04 2.09 2.13 3i9eM1 GLU 88 HB3 -0.00 -0.01 -0.06 -0.04 1.99 1.88 3i9eM1 GLU 88 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.23 3i9eM1 GLU 88 HG3 -0.02 0.15 -0.18 -0.04 2.34 2.25 3i9eM1 LYS 89 H 0.00 0.13 -0.10 -0.55 8.42 7.89 3i9eM1 LYS 89 HA 0.01 -0.00 0.33 -0.75 4.32 3.90 3i9eM1 LYS 89 HB2 0.01 -0.05 0.14 -0.04 1.87 1.93 3i9eM1 LYS 89 HB3 0.02 0.12 0.16 -0.04 1.79 2.05 3i9eM1 LYS 89 HG2 0.02 -0.01 -0.01 -0.04 1.46 1.43 3i9eM1 LYS 89 HG3 0.03 0.03 -0.29 -0.04 1.46 1.19 3i9eM1 LYS 89 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 3i9eM1 LYS 89 HD3 0.00 -0.01 0.03 -0.04 1.68 1.66 3i9eM1 LYS 89 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 3i9eM1 LYS 89 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 3i9eM1 MET 90 H 0.06 0.41 -0.20 -0.55 8.47 8.20 3i9eM1 MET 90 HA 0.10 -0.01 0.23 -0.75 4.52 4.09 3i9eM1 MET 90 HB2 0.19 -0.02 -0.04 -0.04 2.15 2.25 3i9eM1 MET 90 HB3 0.16 0.00 0.13 -0.04 2.03 2.28 3i9eM1 MET 90 HG2 0.11 -0.10 -0.08 -0.04 2.63 2.53 3i9eM1 MET 90 HG3 0.10 0.16 -0.07 -0.04 2.56 2.72 3i9eM1 MET 90 HE3 0.09 0.00 -0.07 -0.04 2.10 2.08 3i9eM1 LEU 91 H 0.07 0.54 0.00 -0.55 8.37 8.44 3i9eM1 LEU 91 HA 0.06 -0.11 0.20 -0.75 4.35 3.75 3i9eM1 LEU 91 HB2 0.04 0.03 0.10 -0.04 1.64 1.78 3i9eM1 LEU 91 HB3 0.03 0.07 0.11 -0.04 1.64 1.81 3i9eM1 LEU 91 HG 0.04 -0.14 0.03 -0.04 1.64 1.53 3i9eM1 LEU 91 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 3i9eM1 LEU 91 HD23 0.03 0.03 -0.03 -0.04 0.89 0.88 3i9eM1 ALA 92 H 0.03 0.73 -0.19 -0.55 8.40 8.42 3i9eM1 ALA 92 HA 0.01 -0.07 0.39 -0.75 4.34 3.92 3i9eM1 ALA 92 HB3 0.01 -0.04 0.08 -0.04 1.41 1.42 3i9eM1 THR 93 H 0.02 0.73 0.05 -0.55 8.28 8.52 3i9eM1 THR 93 HA -0.06 0.15 1.06 -0.75 4.39 4.78 3i9eM1 THR 93 HB -0.05 -0.08 0.03 -0.04 4.32 4.18 3i9eM1 THR 93 HG23 0.01 0.06 -0.07 -0.04 1.22 1.18 3i9eM1 HIS 94 H 0.08 1.00 -0.05 -0.55 8.41 8.89 3i9eM1 HIS 94 HA 0.01 0.03 0.55 -0.75 4.63 4.47 3i9eM1 HIS 94 HB2 0.01 -0.08 -0.09 -0.04 3.26 3.06 3i9eM1 HIS 94 HB3 0.00 -0.09 0.15 -0.04 3.20 3.22 3i9eM1 HIS 94 HD2 0.00 -0.02 0.09 -0.04 6.97 6.99 3i9eM1 HIS 94 HE1 0.00 -0.05 -0.00 -0.04 7.75 7.65 3i9eM1 PRO 95 HA 0.06 0.01 0.34 -0.51 4.44 4.34 3i9eM1 PRO 95 HB2 0.05 -0.04 0.06 -0.04 2.28 2.32 3i9eM1 PRO 95 HB3 0.05 -0.04 0.17 -0.04 2.02 2.15 3i9eM1 PRO 95 HG2 0.05 -0.04 0.07 -0.04 2.03 2.07 3i9eM1 PRO 95 HG3 0.04 0.37 0.15 -0.04 2.03 2.56 3i9eM1 PRO 95 HD2 0.09 0.02 0.00 -0.04 3.68 3.76 3i9eM1 PRO 95 HD3 0.05 0.19 -0.20 -0.04 3.65 3.65 3i9eM1 GLU 96 H 0.04 0.20 -0.17 -0.55 8.60 8.13 3i9eM1 GLU 96 HA 0.02 0.00 0.21 -0.75 4.29 3.77 3i9eM1 GLU 96 HB2 -0.02 0.01 -0.03 -0.04 2.09 2.01 3i9eM1 GLU 96 HB3 0.00 0.08 -0.23 -0.04 1.99 1.80 3i9eM1 GLU 96 HG2 -0.01 -0.24 0.09 -0.04 2.34 2.13 3i9eM1 GLU 96 HG3 -0.05 0.10 -0.05 -0.04 2.34 2.31 3i9eM1 ARG 97 H -0.02 0.20 0.19 -0.55 8.46 8.28 3i9eM1 ARG 97 HA -0.01 -0.07 0.40 -0.75 4.34 3.90 3i9eM1 ARG 97 HB2 -0.09 0.02 0.12 -0.04 1.90 1.91 3i9eM1 ARG 97 HB3 -0.02 0.31 0.06 -0.04 1.80 2.11 3i9eM1 ARG 97 HG2 -0.14 -0.05 -0.21 -0.04 1.67 1.23 3i9eM1 ARG 97 HG3 -0.09 -0.06 0.01 -0.04 1.67 1.49 3i9eM1 ARG 97 HD2 -0.06 0.10 -0.02 -0.04 3.22 3.20 3i9eM1 ARG 97 HD3 -0.10 -0.04 -0.06 -0.04 3.22 2.98 3i9eM1 VAL 98 H 0.01 0.34 -0.38 -0.55 8.24 7.66 3i9eM1 VAL 98 HA -0.13 -0.00 0.37 -0.75 4.13 3.61 3i9eM1 VAL 98 HB 0.12 0.00 0.04 -0.04 2.12 2.25 3i9eM1 VAL 98 HG13 0.05 0.01 -0.15 -0.04 0.97 0.83 3i9eM1 VAL 98 HG23 0.12 -0.01 -0.09 -0.04 0.95 0.93 3i9eM1 LEU 99 H 0.02 1.15 -0.27 -0.55 8.37 8.73 3i9eM1 LEU 99 HA 0.04 0.11 0.65 -0.75 4.35 4.40 3i9eM1 LEU 99 HB2 0.03 -0.03 -0.08 -0.04 1.64 1.52 3i9eM1 LEU 99 HB3 0.03 -0.04 -0.08 -0.04 1.64 1.51 3i9eM1 LEU 99 HG 0.03 -0.02 -0.13 -0.04 1.64 1.47 3i9eM1 LEU 99 HD13 0.03 0.01 -0.39 -0.04 0.93 0.53 3i9eM1 LEU 99 HD23 0.03 -0.02 -0.11 -0.04 0.89 0.75 3i9eM1 GLU 100 H 0.03 0.03 -0.54 -0.55 8.60 7.58 3i9eM1 GLU 100 HA 0.11 0.07 0.24 -0.75 4.29 3.95 3i9eM1 GLU 100 HB2 0.03 -0.11 -0.04 -0.04 2.09 1.94 3i9eM1 GLU 100 HB3 0.06 0.02 0.10 -0.04 1.99 2.13 3i9eM1 GLU 100 HG2 0.38 0.02 -0.08 -0.04 2.34 2.62 3i9eM1 GLU 100 HG3 0.15 0.05 0.02 -0.04 2.34 2.52 3i9eM1 HIS 101 H 0.06 0.85 -0.17 -0.55 8.41 8.61 3i9eM1 HIS 101 HA -0.13 -0.01 0.33 -0.75 4.63 4.07 3i9eM1 HIS 101 HB2 -0.22 -0.05 0.01 -0.04 3.26 2.96 3i9eM1 HIS 101 HB3 -0.24 0.20 0.02 -0.04 3.20 3.14 3i9eM1 HIS 101 HD2 -0.29 -0.01 -0.05 -0.04 6.97 6.57 3i9eM1 HIS 101 HE1 0.04 -0.00 -0.10 -0.04 7.75 7.64 3i9eM1 ALA 102 H 0.14 0.23 -0.36 -0.55 8.40 7.87 3i9eM1 ALA 102 HA 0.27 -0.03 0.22 -0.75 4.34 4.05 3i9eM1 ALA 102 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 3i9eM1 VAL 103 H 0.08 0.39 -0.90 -0.55 8.24 7.25 3i9eM1 VAL 103 HA 0.03 0.04 0.49 -0.75 4.13 3.94 3i9eM1 VAL 103 HB 0.14 0.06 0.14 -0.04 2.12 2.43 3i9eM1 VAL 103 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.79 3i9eM1 VAL 103 HG23 0.04 0.09 -0.15 -0.04 0.95 0.90 3i9eM1 LYS 104 H 0.09 0.40 0.15 -0.55 8.42 8.50 3i9eM1 LYS 104 HA -0.02 -0.00 0.37 -0.75 4.32 3.91 3i9eM1 LYS 104 HB2 -0.84 -0.01 0.12 -0.04 1.87 1.10 3i9eM1 LYS 104 HB3 -0.33 0.06 0.14 -0.04 1.79 1.62 3i9eM1 LYS 104 HG2 -0.33 0.02 -0.27 -0.04 1.46 0.84 3i9eM1 LYS 104 HG3 -0.39 -0.02 -0.02 -0.04 1.46 0.99 3i9eM1 LYS 104 HD2 -0.51 -0.01 -0.04 -0.04 1.69 1.09 3i9eM1 LYS 104 HD3 -0.40 -0.03 -0.05 -0.04 1.68 1.16 3i9eM1 LYS 104 HE2 -1.09 -0.04 -0.01 -0.04 2.99 1.81 3i9eM1 LYS 104 HE3 -2.57 0.05 -0.02 -0.04 2.99 0.41 3i9eM1 GLY 105 H -0.16 0.44 -0.55 -0.55 8.43 7.62 3i9eM1 GLY 105 HA2 -0.13 0.02 0.42 -0.51 4.01 3.82 3i9eM1 GLY 105 HA3 -0.15 -0.07 0.26 -0.51 4.01 3.54 3i9eM1 MET 106 H -0.04 0.21 -0.52 -0.55 8.47 7.57 3i9eM1 MET 106 HA -0.02 0.04 0.68 -0.75 4.52 4.47 3i9eM1 MET 106 HB2 -0.01 0.19 0.05 -0.04 2.15 2.35 3i9eM1 MET 106 HB3 -0.02 -0.12 0.01 -0.04 2.03 1.86 3i9eM1 MET 106 HG2 -0.01 -0.10 0.09 -0.04 2.63 2.57 3i9eM1 MET 106 HG3 -0.00 0.13 -0.29 -0.04 2.56 2.36 3i9eM1 MET 106 HE3 -0.01 -0.03 -0.00 -0.04 2.10 2.01 3i9eM1 LEU 107 H -0.02 0.17 0.05 -0.55 8.37 8.02 3i9eM1 LEU 107 HA -0.00 0.10 0.62 -0.75 4.35 4.32 3i9eM1 LEU 107 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 3i9eM1 LEU 107 HB3 0.02 0.06 0.03 -0.04 1.64 1.72 3i9eM1 LEU 107 HG 0.03 -0.04 -0.19 -0.04 1.64 1.39 3i9eM1 LEU 107 HD13 0.12 -0.01 -0.19 -0.04 0.93 0.80 3i9eM1 LEU 107 HD23 -0.00 0.00 -0.08 -0.04 0.89 0.77 3i9eM1 PRO 108 HA -0.00 -0.01 0.36 -0.51 4.44 4.27 3i9eM1 PRO 108 HB2 0.03 0.04 -0.05 -0.04 2.28 2.26 3i9eM1 PRO 108 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 3i9eM1 PRO 108 HG2 0.05 -0.03 -0.00 -0.04 2.03 2.01 3i9eM1 PRO 108 HG3 0.08 0.02 0.02 -0.04 2.03 2.11 3i9eM1 PRO 108 HD2 0.03 0.09 0.19 -0.04 3.68 3.94 3i9eM1 PRO 108 HD3 0.01 0.17 0.19 -0.04 3.65 3.97 3i9eM1 LYS 109 H -0.01 0.07 0.15 -0.55 8.42 8.08 3i9eM1 LYS 109 HA -0.02 0.09 0.52 -0.75 4.32 4.15 3i9eM1 LYS 109 HB2 -0.02 -0.03 -0.04 -0.04 1.87 1.74 3i9eM1 LYS 109 HB3 -0.03 0.03 0.08 -0.04 1.79 1.83 3i9eM1 LYS 109 HG2 -0.01 -0.05 0.15 -0.04 1.46 1.52 3i9eM1 LYS 109 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.43 3i9eM1 LYS 109 HD2 -0.02 0.03 0.09 -0.04 1.69 1.74 3i9eM1 LYS 109 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 3i9eM1 LYS 109 HE2 -0.04 -0.06 -0.01 -0.04 2.99 2.84 3i9eM1 LYS 109 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.90 3i9eM1 GLY 110 H -0.01 0.22 0.19 -0.55 8.43 8.29 3i9eM1 GLY 110 HA2 -0.00 0.06 0.33 -0.51 4.01 3.89 3i9eM1 GLY 110 HA3 0.00 0.15 0.54 -0.51 4.01 4.20 3i9eM1 PRO 111 HA 0.00 0.04 0.41 -0.51 4.44 4.38 3i9eM1 PRO 111 HB2 -0.00 0.03 0.09 -0.04 2.28 2.35 3i9eM1 PRO 111 HB3 0.00 0.06 0.07 -0.04 2.02 2.10 3i9eM1 PRO 111 HG2 -0.00 0.07 0.09 -0.04 2.03 2.15 3i9eM1 PRO 111 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 3i9eM1 PRO 111 HD2 -0.00 0.14 0.19 -0.04 3.68 3.97 3i9eM1 PRO 111 HD3 -0.00 0.12 0.20 -0.04 3.65 3.93 3i9eM1 LEU 112 H 0.00 0.06 -0.18 -0.55 8.37 7.70 3i9eM1 LEU 112 HA 0.00 0.13 0.46 -0.75 4.35 4.19 3i9eM1 LEU 112 HB2 -0.00 0.04 -0.02 -0.04 1.64 1.61 3i9eM1 LEU 112 HB3 0.01 -0.10 0.00 -0.04 1.64 1.50 3i9eM1 LEU 112 HG 0.02 0.02 -0.14 -0.04 1.64 1.51 3i9eM1 LEU 112 HD13 -0.02 0.01 -0.16 -0.04 0.93 0.72 3i9eM1 LEU 112 HD23 0.06 0.01 -0.38 -0.04 0.89 0.54 3i9eM1 GLY 113 H 0.02 -0.09 -0.38 -0.55 8.43 7.43 3i9eM1 GLY 113 HA2 0.03 -0.03 0.41 -0.51 4.01 3.91 3i9eM1 GLY 113 HA3 0.02 0.41 0.28 -0.51 4.01 4.21 3i9eM1 ARG 114 H 0.01 0.44 -0.14 -0.55 8.46 8.23 3i9eM1 ARG 114 HA 0.07 -0.01 0.52 -0.75 4.34 4.17 3i9eM1 ARG 114 HB2 0.02 0.25 0.06 -0.04 1.90 2.19 3i9eM1 ARG 114 HB3 0.04 -0.12 0.15 -0.04 1.80 1.83 3i9eM1 ARG 114 HG2 -0.02 -0.02 0.04 -0.04 1.67 1.62 3i9eM1 ARG 114 HG3 -0.01 0.02 0.08 -0.04 1.67 1.72 3i9eM1 ARG 114 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 3i9eM1 ARG 114 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 3i9eM1 ARG 115 H 0.08 0.07 0.13 -0.55 8.46 8.18 3i9eM1 ARG 115 HA 0.00 -0.04 0.42 -0.75 4.34 3.96 3i9eM1 ARG 115 HB2 0.01 -0.06 -0.13 -0.04 1.90 1.68 3i9eM1 ARG 115 HB3 -0.00 0.49 0.36 -0.04 1.80 2.60 3i9eM1 ARG 115 HG2 -0.03 0.03 -0.04 -0.04 1.67 1.59 3i9eM1 ARG 115 HG3 0.00 -0.10 0.08 -0.04 1.67 1.61 3i9eM1 ARG 115 HD2 0.01 -0.08 -0.02 -0.04 3.22 3.09 3i9eM1 ARG 115 HD3 -0.00 0.06 -0.01 -0.04 3.22 3.22 3i9eM1 LEU 116 H 0.01 0.75 -1.30 -0.55 8.37 7.29 3i9eM1 LEU 116 HA -0.11 0.08 0.56 -0.75 4.35 4.12 3i9eM1 LEU 116 HB2 0.02 0.40 0.17 -0.04 1.64 2.19 3i9eM1 LEU 116 HB3 -0.01 -0.11 -0.07 -0.04 1.64 1.41 3i9eM1 LEU 116 HG 0.02 0.37 0.04 -0.04 1.64 2.03 3i9eM1 LEU 116 HD13 0.07 -0.05 -0.08 -0.04 0.93 0.82 3i9eM1 LEU 116 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.79 3i9eM1 PHE 117 H 0.12 0.06 -0.13 -0.55 8.34 7.83 3i9eM1 PHE 117 HA -0.08 0.14 0.41 -0.75 4.62 4.34 3i9eM1 PHE 117 HB2 -0.06 0.10 0.09 -0.04 3.15 3.24 3i9eM1 PHE 117 HB3 -0.05 -0.18 0.11 -0.04 3.06 2.90 3i9eM1 PHE 117 HD2 -0.05 -0.03 -0.04 -0.04 7.28 7.11 3i9eM1 PHE 117 HE2 -0.05 0.01 -0.01 -0.04 7.38 7.28 3i9eM1 PHE 117 HZ -0.06 -0.06 -0.04 -0.04 7.32 7.12 3i9eM1 LYS 118 H -0.02 -0.12 -0.35 -0.55 8.42 7.37 3i9eM1 LYS 118 HA -0.27 0.04 0.39 -0.75 4.32 3.72 3i9eM1 LYS 118 HB2 -0.09 0.21 0.12 -0.04 1.87 2.07 3i9eM1 LYS 118 HB3 -0.04 0.01 0.04 -0.04 1.79 1.76 3i9eM1 LYS 118 HG2 0.05 0.02 0.08 -0.04 1.46 1.56 3i9eM1 LYS 118 HG3 0.04 -0.32 0.17 -0.04 1.46 1.31 3i9eM1 LYS 118 HD2 0.01 0.08 0.11 -0.04 1.69 1.85 3i9eM1 LYS 118 HD3 0.03 0.03 0.05 -0.04 1.68 1.74 3i9eM1 LYS 118 HE2 0.05 -0.01 0.05 -0.04 2.99 3.04 3i9eM1 LYS 118 HE3 0.04 -0.07 0.08 -0.04 2.99 2.99 3i9eM1 ARG 119 H -0.26 0.35 -0.39 -0.55 8.46 7.60 3i9eM1 ARG 119 HA -0.47 -0.04 0.22 -0.75 4.34 3.30 3i9eM1 ARG 119 HB2 -0.43 0.17 0.10 -0.04 1.90 1.70 3i9eM1 ARG 119 HB3 -0.95 -0.06 0.18 -0.04 1.80 0.92 3i9eM1 ARG 119 HG2 -1.11 -0.11 0.03 -0.04 1.67 0.44 3i9eM1 ARG 119 HG3 -0.39 0.30 0.16 -0.04 1.67 1.71 3i9eM1 ARG 119 HD2 -0.36 0.02 0.02 -0.04 3.22 2.85 3i9eM1 ARG 119 HD3 -0.97 0.02 -0.03 -0.04 3.22 2.19 3i9eM1 LEU 120 H -0.35 0.87 -0.58 -0.55 8.37 7.77 3i9eM1 LEU 120 HA -0.20 0.14 0.82 -0.75 4.35 4.35 3i9eM1 LEU 120 HB2 -0.20 0.03 -0.09 -0.04 1.64 1.33 3i9eM1 LEU 120 HB3 -0.42 0.23 0.07 -0.04 1.64 1.49 3i9eM1 LEU 120 HG -0.08 -0.06 -0.11 -0.04 1.64 1.35 3i9eM1 LEU 120 HD13 -0.19 -0.04 -0.31 -0.04 0.93 0.35 3i9eM1 LEU 120 HD23 -0.07 -0.02 -0.20 -0.04 0.89 0.56 3i9eM1 LYS 121 H -0.06 0.68 0.24 -0.55 8.42 8.72 3i9eM1 LYS 121 HA -0.03 0.14 1.00 -0.75 4.32 4.68 3i9eM1 LYS 121 HB2 0.22 -0.04 0.22 -0.04 1.87 2.23 3i9eM1 LYS 121 HB3 0.44 -0.04 0.05 -0.04 1.79 2.21 3i9eM1 LYS 121 HG2 0.00 0.08 -0.23 -0.04 1.46 1.27 3i9eM1 LYS 121 HG3 0.29 -0.04 -0.08 -0.04 1.46 1.59 3i9eM1 LYS 121 HD2 0.19 -0.08 -0.02 -0.04 1.69 1.73 3i9eM1 LYS 121 HD3 0.00 0.24 -0.21 -0.04 1.68 1.68 3i9eM1 LYS 121 HE2 0.09 0.03 -0.18 -0.04 2.99 2.89 3i9eM1 LYS 121 HE3 0.33 -0.07 -0.09 -0.04 2.99 3.12 3i9eM1 VAL 122 H -0.14 0.21 0.13 -0.55 8.24 7.89 3i9eM1 VAL 122 HA 0.10 0.27 1.18 -0.75 4.13 4.93 3i9eM1 VAL 122 HB -0.06 -0.03 0.07 -0.04 2.12 2.06 3i9eM1 VAL 122 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.68 3i9eM1 VAL 122 HG23 -0.01 -0.01 -0.23 -0.04 0.95 0.67 3i9eM1 TYR 123 H 0.23 0.57 0.33 -0.55 8.29 8.87 3i9eM1 TYR 123 HA 0.05 0.10 0.98 -0.75 4.56 4.93 3i9eM1 TYR 123 HB2 0.07 0.09 0.13 -0.04 3.06 3.30 3i9eM1 TYR 123 HB3 0.07 0.13 0.14 -0.04 2.98 3.28 3i9eM1 TYR 123 HD2 0.06 0.05 -0.16 -0.04 7.15 7.06 3i9eM1 TYR 123 HE2 0.08 -0.04 -0.08 -0.04 6.85 6.77 3i9eM1 ALA 124 H 0.15 0.12 0.20 -0.55 8.40 8.32 3i9eM1 ALA 124 HA 0.08 0.36 0.83 -0.75 4.34 4.86 3i9eM1 ALA 124 HB3 0.07 -0.03 0.12 -0.04 1.41 1.53 3i9eM1 GLY 125 H 0.06 0.10 0.07 -0.55 8.43 8.12 3i9eM1 GLY 125 HA2 0.05 -0.04 0.37 -0.51 4.01 3.88 3i9eM1 GLY 125 HA3 0.06 0.09 0.40 -0.51 4.01 4.05 3i9eM1 PRO 126 HA 0.08 0.06 0.67 -0.51 4.44 4.74 3i9eM1 PRO 126 HB2 0.06 -0.08 0.20 -0.04 2.28 2.42 3i9eM1 PRO 126 HB3 0.05 -0.00 0.12 -0.04 2.02 2.15 3i9eM1 PRO 126 HG2 0.05 0.07 -0.00 -0.04 2.03 2.11 3i9eM1 PRO 126 HG3 0.04 0.02 0.08 -0.04 2.03 2.12 3i9eM1 PRO 126 HD2 0.05 0.11 0.22 -0.04 3.68 4.01 3i9eM1 PRO 126 HD3 0.04 0.06 0.17 -0.04 3.65 3.88 3i9eM1 ASP 127 H 0.11 0.01 0.11 -0.55 8.40 8.09 3i9eM1 ASP 127 HA 0.19 -0.01 0.37 -0.75 4.63 4.43 3i9eM1 ASP 127 HB2 0.04 0.05 -0.41 -0.04 2.71 2.35 3i9eM1 ASP 127 HB3 -0.03 0.05 0.03 -0.04 2.70 2.70 3i9eM1 HIS 128 H -0.19 0.35 0.23 -0.55 8.41 8.26 3i9eM1 HIS 128 HA -0.48 0.08 0.35 -0.75 4.63 3.83 3i9eM1 HIS 128 HB2 -0.72 0.03 0.10 -0.04 3.26 2.63 3i9eM1 HIS 128 HB3 -0.52 0.21 -0.12 -0.04 3.20 2.73 3i9eM1 HIS 128 HD2 -0.00 -0.12 -0.45 -0.04 6.97 6.35 3i9eM1 HIS 128 HE1 0.03 0.11 -0.21 -0.04 7.75 7.64 3i9eM1 PRO 129 HA -0.19 0.06 0.63 -0.51 4.44 4.43 3i9eM1 PRO 129 HB2 0.06 0.01 0.22 -0.04 2.28 2.52 3i9eM1 PRO 129 HB3 -0.02 0.04 0.10 -0.04 2.02 2.09 3i9eM1 PRO 129 HG2 0.12 0.06 0.07 -0.04 2.03 2.25 3i9eM1 PRO 129 HG3 0.01 0.04 0.01 -0.04 2.03 2.05 3i9eM1 PRO 129 HD2 0.03 0.15 0.17 -0.04 3.68 3.99 3i9eM1 PRO 129 HD3 -0.29 0.13 0.15 -0.04 3.65 3.59 3i9eM1 HIS 130 H -0.30 0.18 0.18 -0.55 8.41 7.92 3i9eM1 HIS 130 HA -0.21 0.12 0.25 -0.75 4.63 4.04 3i9eM1 HIS 130 HB2 -0.14 -0.04 0.17 -0.04 3.26 3.20 3i9eM1 HIS 130 HB3 -0.12 0.07 0.19 -0.04 3.20 3.29 3i9eM1 HIS 130 HD2 -1.10 -0.03 -0.30 -0.04 6.97 5.49 3i9eM1 HIS 130 HE1 -0.09 -0.04 0.04 -0.04 7.75 7.62 3i9eM1 GLN 131 H -0.03 0.74 -0.52 -0.55 8.47 8.11 3i9eM1 GLN 131 HA -0.11 -0.06 0.25 -0.75 4.36 3.68 3i9eM1 GLN 131 HB2 -0.15 -0.03 0.09 -0.04 2.15 2.02 3i9eM1 GLN 131 HB3 -0.29 0.09 0.18 -0.04 2.02 1.96 3i9eM1 GLN 131 HG2 -0.30 0.06 -0.04 -0.04 2.40 2.08 3i9eM1 GLN 131 HG3 -0.30 -0.01 0.04 -0.04 2.39 2.08 3i9eM1 GLN 131 HE21 -1.37 0.03 0.05 -0.04 6.97 5.64 3i9eM1 GLN 131 HE22 -0.53 0.01 0.03 -0.04 7.69 7.15 3i9eM1 ALA 132 H -0.48 0.03 0.05 -0.55 8.40 7.45 3i9eM1 ALA 132 HA -0.20 0.08 0.52 -0.75 4.34 3.98 3i9eM1 ALA 132 HB3 -0.53 -0.02 0.17 -0.04 1.41 0.98 3i9eM1 GLN 133 H -0.17 0.01 0.10 -0.55 8.47 7.86 3i9eM1 GLN 133 HA -0.03 0.09 0.36 -0.75 4.36 4.03 3i9eM1 GLN 133 HB2 0.04 -0.12 0.26 -0.04 2.15 2.29 3i9eM1 GLN 133 HB3 -0.00 -0.01 0.16 -0.04 2.02 2.13 3i9eM1 GLN 133 HG2 -0.02 -0.09 0.14 -0.04 2.40 2.39 3i9eM1 GLN 133 HG3 0.18 0.27 0.12 -0.04 2.39 2.91 3i9eM1 GLN 133 HE21 0.13 0.04 0.07 -0.04 6.97 7.17 3i9eM1 GLN 133 HE22 0.08 0.04 0.16 -0.04 7.69 7.93 3i9eM1 ARG 134 H 0.08 0.13 0.18 -0.55 8.46 8.29 3i9eM1 ARG 134 HA 0.15 0.12 -0.05 -0.75 4.34 3.80 3i9eM1 ARG 134 HB2 0.07 -0.12 0.07 -0.04 1.90 1.88 3i9eM1 ARG 134 HB3 0.12 0.33 0.37 -0.04 1.80 2.57 3i9eM1 ARG 134 HG2 0.01 -0.16 -0.90 -0.04 1.67 0.58 3i9eM1 ARG 134 HG3 0.01 -0.14 -0.23 -0.04 1.67 1.27 3i9eM1 ARG 134 HD2 -0.00 0.25 -0.15 -0.04 3.22 3.28 3i9eM1 ARG 134 HD3 -0.06 -0.07 -0.13 -0.04 3.22 2.91 3i9eM1 PRO 135 HA 0.03 -0.00 0.43 -0.51 4.44 4.39 3i9eM1 PRO 135 HB2 0.06 0.03 0.19 -0.04 2.28 2.52 3i9eM1 PRO 135 HB3 0.04 0.02 0.12 -0.04 2.02 2.16 3i9eM1 PRO 135 HG2 0.06 0.04 0.10 -0.04 2.03 2.19 3i9eM1 PRO 135 HG3 0.04 0.02 0.11 -0.04 2.03 2.16 3i9eM1 PRO 135 HD2 0.12 0.76 0.31 -0.04 3.68 4.82 3i9eM1 PRO 135 HD3 0.07 -0.66 0.35 -0.04 3.65 3.37 3i9eM1 GLU 136 H 0.02 0.12 0.40 -0.55 8.60 8.60 3i9eM1 GLU 136 HA 0.02 0.11 0.54 -0.75 4.29 4.20 3i9eM1 GLU 136 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 3i9eM1 GLU 136 HB3 0.01 0.03 0.18 -0.04 1.99 2.18 3i9eM1 GLU 136 HG2 0.01 -0.05 -0.04 -0.04 2.34 2.22 3i9eM1 GLU 136 HG3 0.01 0.01 -0.66 -0.04 2.34 1.67 3i9eM1 LYS 137 H 0.01 0.50 0.41 -0.55 8.42 8.78 3i9eM1 LYS 137 HA 0.01 0.08 0.56 -0.75 4.32 4.21 3i9eM1 LYS 137 HB2 0.01 0.17 -0.16 -0.04 1.87 1.85 3i9eM1 LYS 137 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.72 3i9eM1 LYS 137 HG2 0.00 0.03 0.02 -0.04 1.46 1.47 3i9eM1 LYS 137 HG3 -0.00 0.03 0.08 -0.04 1.46 1.52 3i9eM1 LYS 137 HD2 0.01 -0.02 0.19 -0.04 1.69 1.83 3i9eM1 LYS 137 HD3 0.01 0.10 0.10 -0.04 1.68 1.85 3i9eM1 LYS 137 HE2 0.01 0.05 0.04 -0.04 2.99 3.04 3i9eM1 LYS 137 HE3 0.00 -0.07 0.07 -0.04 2.99 2.95 3i9eM1 LEU 138 H 0.00 0.15 0.06 -0.55 8.37 8.04 3i9eM1 LEU 138 HA -0.00 0.09 0.27 -0.75 4.35 3.96 3i9eM1 LEU 138 HB2 -0.00 0.03 0.08 -0.04 1.64 1.71 3i9eM1 LEU 138 HB3 -0.00 0.03 0.10 -0.04 1.64 1.72 3i9eM1 LEU 138 HG -0.01 -0.01 0.05 -0.04 1.64 1.63 3i9eM1 LEU 138 HD13 -0.00 0.00 0.04 -0.04 0.93 0.93 3i9eM1 LEU 138 HD23 -0.00 0.01 0.02 -0.04 0.89 0.87