============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 14 1.000 0.750 14.191 -16.856 -99.200 -91.000 TYR 35 0.840 2.850 33.956 -16.713 -99.200 -91.000 PHE 39 1.000 -0.675 35.250 -11.401 -99.200 -91.000 TRP 52 1.040 -1.251 11.517 -4.439 -99.200 -91.000 TRP6 52 1.020 1.090 11.760 -4.703 -99.200 -91.000 HIS 53 0.900 -3.546 8.888 -12.314 -99.200 -91.000 HIS 57 0.900 -7.008 6.387 -12.373 -99.200 -91.000 PHE 60 1.000 -2.270 4.249 -14.201 -99.200 -91.000 TRP 67 1.040 -4.622 8.601 -20.550 -99.200 -91.000 TRP6 67 1.020 -4.073 9.506 -22.659 -99.200 -91.000 HIS 70 0.900 -0.865 8.767 -16.504 -99.200 -91.000 PHE 80 1.000 3.132 19.469 -7.559 -99.200 -91.000 TYR 102 0.840 -8.886 13.165 -18.829 -99.200 -91.000 PHE 105 1.000 -12.368 24.372 -10.674 -99.200 -91.000 TYR 123 0.840 -4.980 35.964 -14.167 -99.200 -91.000 TYR 131 0.840 -5.965 14.742 -23.851 -99.200 -91.000 HIS 143 0.900 -17.505 24.917 -10.189 -99.200 -91.000 PHE 145 1.000 -13.976 30.327 -9.048 -99.200 -91.000 TYR 148 0.840 -8.478 37.222 -17.013 -99.200 -91.000 PHE 179 1.000 0.039 38.390 -16.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ilwA1 PRO 2 HA 0.03 -0.11 0.22 -0.51 4.44 4.07 1ilwA1 PRO 2 HB2 0.05 -0.07 0.06 -0.04 2.28 2.28 1ilwA1 PRO 2 HB3 0.04 0.04 0.16 -0.04 2.02 2.21 1ilwA1 PRO 2 HG2 0.03 -0.10 0.05 -0.04 2.03 1.97 1ilwA1 PRO 2 HG3 0.02 0.02 0.10 -0.04 2.03 2.13 1ilwA1 PRO 2 HD2 0.03 -0.10 0.06 -0.04 3.68 3.64 1ilwA1 PRO 2 HD3 0.02 -0.07 0.11 -0.04 3.65 3.66 1ilwA1 GLU 3 H 0.05 0.06 0.15 -0.55 8.60 8.31 1ilwA1 GLU 3 HA 0.08 0.43 0.69 -0.75 4.29 4.74 1ilwA1 GLU 3 HB2 0.05 -0.03 0.14 -0.04 2.09 2.21 1ilwA1 GLU 3 HB3 0.08 -0.06 0.07 -0.04 1.99 2.03 1ilwA1 GLU 3 HG2 0.05 0.16 0.07 -0.04 2.34 2.59 1ilwA1 GLU 3 HG3 0.04 -0.01 0.05 -0.04 2.34 2.38 1ilwA1 GLU 4 H 0.09 0.12 0.07 -0.55 8.60 8.34 1ilwA1 GLU 4 HA 0.18 0.37 1.20 -0.75 4.29 5.29 1ilwA1 GLU 4 HB2 0.39 0.03 0.03 -0.04 2.09 2.50 1ilwA1 GLU 4 HB3 0.19 -0.04 -0.05 -0.04 1.99 2.05 1ilwA1 GLU 4 HG2 0.14 -0.04 0.02 -0.04 2.34 2.42 1ilwA1 GLU 4 HG3 0.23 -0.02 -0.16 -0.04 2.34 2.35 1ilwA1 ALA 5 H 0.19 0.58 0.40 -0.55 8.40 9.02 1ilwA1 ALA 5 HA 0.07 0.31 0.92 -0.75 4.34 4.88 1ilwA1 ALA 5 HB3 -0.03 0.00 -0.11 -0.04 1.41 1.23 1ilwA1 LEU 6 H -0.08 0.64 0.30 -0.55 8.37 8.68 1ilwA1 LEU 6 HA -0.28 0.13 0.98 -0.75 4.35 4.42 1ilwA1 LEU 6 HB2 -1.29 -0.01 0.02 -0.04 1.64 0.33 1ilwA1 LEU 6 HB3 -0.32 -0.01 0.14 -0.04 1.64 1.42 1ilwA1 LEU 6 HG -0.27 0.00 -0.32 -0.04 1.64 1.01 1ilwA1 LEU 6 HD13 -0.69 0.03 -0.09 -0.04 0.93 0.14 1ilwA1 LEU 6 HD23 -0.22 0.00 -0.19 -0.04 0.89 0.43 1ilwA1 ILE 7 H -0.12 0.88 0.35 -0.55 8.25 8.81 1ilwA1 ILE 7 HA -0.11 0.30 1.14 -0.75 4.18 4.75 1ilwA1 ILE 7 HB -0.05 -0.03 0.08 -0.04 1.89 1.85 1ilwA1 ILE 7 HG12 -0.13 0.04 -0.22 -0.04 1.49 1.14 1ilwA1 ILE 7 HG13 -0.08 0.01 -0.35 -0.04 1.21 0.75 1ilwA1 ILE 7 HG23 -0.09 -0.03 -0.24 -0.04 0.93 0.53 1ilwA1 ILE 7 HD13 -0.09 -0.01 -0.18 -0.04 0.88 0.56 1ilwA1 VAL 8 H -0.10 0.93 0.39 -0.55 8.24 8.91 1ilwA1 VAL 8 HA -0.06 0.13 0.78 -0.75 4.13 4.23 1ilwA1 VAL 8 HB -0.10 -0.04 0.23 -0.04 2.12 2.16 1ilwA1 VAL 8 HG13 -0.03 -0.03 -0.14 -0.04 0.97 0.73 1ilwA1 VAL 8 HG23 -0.11 0.04 -0.10 -0.04 0.95 0.73 1ilwA1 VAL 9 H -0.01 0.72 0.37 -0.55 8.24 8.77 1ilwA1 VAL 9 HA 0.02 0.01 0.69 -0.75 4.13 4.10 1ilwA1 VAL 9 HB 0.00 -0.02 0.17 -0.04 2.12 2.23 1ilwA1 VAL 9 HG13 0.01 0.02 -0.25 -0.04 0.97 0.71 1ilwA1 VAL 9 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 1ilwA1 ASP 10 H 0.09 0.37 0.27 -0.55 8.40 8.59 1ilwA1 ASP 10 HA 0.18 0.21 0.40 -0.75 4.63 4.66 1ilwA1 ASP 10 HB2 -0.05 0.23 -0.13 -0.04 2.71 2.72 1ilwA1 ASP 10 HB3 0.21 -0.05 0.20 -0.04 2.70 3.02 1ilwA1 MET 11 H 0.18 0.14 -0.26 -0.55 8.47 7.98 1ilwA1 MET 11 HA 0.15 0.14 0.65 -0.75 4.52 4.71 1ilwA1 MET 11 HB2 0.12 -0.02 0.10 -0.04 2.15 2.31 1ilwA1 MET 11 HB3 0.11 -0.03 0.04 -0.04 2.03 2.11 1ilwA1 MET 11 HG2 0.05 0.02 -0.16 -0.04 2.63 2.51 1ilwA1 MET 11 HG3 0.04 -0.01 -0.07 -0.04 2.56 2.48 1ilwA1 MET 11 HE3 0.05 0.02 -0.12 -0.04 2.10 2.01 1ilwA1 GLN 12 H 0.27 0.44 0.12 -0.55 8.47 8.75 1ilwA1 GLN 12 HA 0.07 0.31 0.85 -0.75 4.36 4.83 1ilwA1 GLN 12 HB2 -0.05 -0.10 -0.00 -0.04 2.15 1.96 1ilwA1 GLN 12 HB3 -0.10 0.12 -0.04 -0.04 2.02 1.95 1ilwA1 GLN 12 HG2 -0.18 0.15 -0.29 -0.04 2.40 2.03 1ilwA1 GLN 12 HG3 0.15 -0.21 -0.47 -0.04 2.39 1.83 1ilwA1 GLN 12 HE21 -0.01 0.41 0.17 -0.04 6.97 7.50 1ilwA1 GLN 12 HE22 -0.10 0.26 0.13 -0.04 7.69 7.94 1ilwA1 ARG 13 H -0.03 0.70 0.10 -0.55 8.46 8.68 1ilwA1 ARG 13 HA 0.00 0.03 0.32 -0.75 4.34 3.93 1ilwA1 ARG 13 HB2 -0.01 0.13 0.10 -0.04 1.90 2.07 1ilwA1 ARG 13 HB3 -0.06 -0.06 0.20 -0.04 1.80 1.84 1ilwA1 ARG 13 HG2 -0.03 -0.08 -0.20 -0.04 1.67 1.32 1ilwA1 ARG 13 HG3 -0.01 -0.00 -0.02 -0.04 1.67 1.60 1ilwA1 ARG 13 HD2 -0.02 0.07 -0.25 -0.04 3.22 2.97 1ilwA1 ARG 13 HD3 -0.02 -0.04 -0.10 -0.04 3.22 3.01 1ilwA1 ASP 14 H -0.19 0.58 0.07 -0.55 8.40 8.31 1ilwA1 ASP 14 HA -0.12 -0.05 0.47 -0.75 4.63 4.18 1ilwA1 ASP 14 HB2 -0.39 0.16 0.13 -0.04 2.71 2.57 1ilwA1 ASP 14 HB3 -0.33 0.03 0.03 -0.04 2.70 2.40 1ilwA1 PHE 15 H -0.15 0.33 -0.46 -0.55 8.34 7.51 1ilwA1 PHE 15 HA -0.06 0.44 0.69 -0.75 4.62 4.94 1ilwA1 PHE 15 HB2 -0.00 0.07 0.11 -0.04 3.15 3.29 1ilwA1 PHE 15 HB3 -0.03 -0.11 0.16 -0.04 3.06 3.05 1ilwA1 PHE 15 HD2 -0.08 0.31 0.09 -0.04 7.28 7.56 1ilwA1 PHE 15 HE2 -0.20 -0.03 -0.01 -0.04 7.38 7.09 1ilwA1 PHE 15 HZ 0.11 0.00 -0.05 -0.04 7.32 7.34 1ilwA1 MET 16 H 0.03 0.47 -0.22 -0.55 8.47 8.21 1ilwA1 MET 16 HA 0.07 0.08 0.90 -0.75 4.52 4.82 1ilwA1 MET 16 HB2 0.03 0.13 0.02 -0.04 2.15 2.28 1ilwA1 MET 16 HB3 0.03 -0.05 0.05 -0.04 2.03 2.03 1ilwA1 MET 16 HG2 0.08 0.13 -0.18 -0.04 2.63 2.63 1ilwA1 MET 16 HG3 0.05 -0.00 -0.14 -0.04 2.56 2.42 1ilwA1 MET 16 HE3 0.10 0.03 -0.20 -0.04 2.10 1.99 1ilwA1 PRO 17 HA 0.02 0.03 0.43 -0.51 4.44 4.40 1ilwA1 PRO 17 HB2 0.02 0.06 0.08 -0.04 2.28 2.40 1ilwA1 PRO 17 HB3 0.02 0.05 0.11 -0.04 2.02 2.15 1ilwA1 PRO 17 HG2 0.02 -0.05 0.16 -0.04 2.03 2.12 1ilwA1 PRO 17 HG3 0.02 0.01 0.18 -0.04 2.03 2.21 1ilwA1 PRO 17 HD2 0.03 0.09 0.21 -0.04 3.68 3.97 1ilwA1 PRO 17 HD3 0.04 0.18 0.30 -0.04 3.65 4.12 1ilwA1 GLY 18 H 0.01 0.13 0.16 -0.55 8.43 8.18 1ilwA1 GLY 18 HA2 -0.00 -0.02 0.36 -0.51 4.01 3.84 1ilwA1 GLY 18 HA3 0.00 0.12 0.64 -0.51 4.01 4.27 1ilwA1 GLY 19 H -0.00 0.39 -0.21 -0.55 8.43 8.06 1ilwA1 GLY 19 HA2 -0.04 0.06 0.68 -0.51 4.01 4.20 1ilwA1 GLY 19 HA3 -0.04 0.14 0.33 -0.51 4.01 3.93 1ilwA1 ALA 20 H -0.08 -0.02 0.21 -0.55 8.40 7.96 1ilwA1 ALA 20 HA -0.03 0.09 0.48 -0.75 4.34 4.12 1ilwA1 ALA 20 HB3 -0.06 -0.03 0.14 -0.04 1.41 1.42 1ilwA1 LEU 21 H -0.08 0.51 -0.18 -0.55 8.37 8.07 1ilwA1 LEU 21 HA -0.02 0.14 0.65 -0.75 4.35 4.36 1ilwA1 LEU 21 HB2 -0.23 0.04 -0.24 -0.04 1.64 1.17 1ilwA1 LEU 21 HB3 -0.16 -0.08 0.01 -0.04 1.64 1.36 1ilwA1 LEU 21 HG -0.22 -0.06 -0.02 -0.04 1.64 1.30 1ilwA1 LEU 21 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 1ilwA1 LEU 21 HD23 -0.99 -0.01 -0.06 -0.04 0.89 -0.21 1ilwA1 PRO 22 HA 0.07 0.07 -0.15 -0.51 4.44 3.92 1ilwA1 PRO 22 HB2 0.03 -0.09 -0.31 -0.04 2.28 1.87 1ilwA1 PRO 22 HB3 0.02 0.02 -0.19 -0.04 2.02 1.83 1ilwA1 PRO 22 HG2 0.03 -0.03 -0.02 -0.04 2.03 1.97 1ilwA1 PRO 22 HG3 0.02 0.02 -0.02 -0.04 2.03 2.00 1ilwA1 PRO 22 HD2 0.02 0.08 -0.02 -0.04 3.68 3.72 1ilwA1 PRO 22 HD3 0.00 0.34 -0.39 -0.04 3.65 3.57 1ilwA1 VAL 23 H 0.08 0.67 0.11 -0.55 8.24 8.55 1ilwA1 VAL 23 HA 0.03 0.12 0.75 -0.75 4.13 4.28 1ilwA1 VAL 23 HB 0.05 0.05 0.22 -0.04 2.12 2.40 1ilwA1 VAL 23 HG13 0.02 0.00 -0.26 -0.04 0.97 0.68 1ilwA1 VAL 23 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.92 1ilwA1 PRO 24 HA 0.03 -0.03 0.41 -0.51 4.44 4.33 1ilwA1 PRO 24 HB2 0.02 0.02 0.17 -0.04 2.28 2.46 1ilwA1 PRO 24 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 1ilwA1 PRO 24 HG2 0.03 0.23 0.26 -0.04 2.03 2.51 1ilwA1 PRO 24 HG3 0.03 0.04 0.15 -0.04 2.03 2.21 1ilwA1 PRO 24 HD2 0.03 0.07 0.24 -0.04 3.68 3.99 1ilwA1 PRO 24 HD3 0.04 0.32 0.26 -0.04 3.65 4.23 1ilwA1 GLU 25 H 0.02 0.12 0.26 -0.55 8.60 8.46 1ilwA1 GLU 25 HA 0.02 -0.02 0.42 -0.75 4.29 3.96 1ilwA1 GLU 25 HB2 0.02 0.20 0.04 -0.04 2.09 2.31 1ilwA1 GLU 25 HB3 0.02 -0.04 0.20 -0.04 1.99 2.13 1ilwA1 GLU 25 HG2 0.02 0.00 0.04 -0.04 2.34 2.36 1ilwA1 GLU 25 HG3 0.02 -0.08 -0.33 -0.04 2.34 1.91 1ilwA1 GLY 26 H 0.03 0.62 -0.17 -0.55 8.43 8.36 1ilwA1 GLY 26 HA2 0.03 0.05 0.26 -0.51 4.01 3.83 1ilwA1 GLY 26 HA3 0.04 0.14 0.30 -0.51 4.01 3.98 1ilwA1 ASP 27 H 0.03 0.04 -0.40 -0.55 8.40 7.52 1ilwA1 ASP 27 HA 0.03 0.12 0.42 -0.75 4.63 4.45 1ilwA1 ASP 27 HB2 0.02 0.04 0.08 -0.04 2.71 2.81 1ilwA1 ASP 27 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 1ilwA1 LYS 28 H 0.02 0.53 -0.28 -0.55 8.42 8.14 1ilwA1 LYS 28 HA 0.01 0.07 0.38 -0.75 4.32 4.03 1ilwA1 LYS 28 HB2 0.01 0.15 0.11 -0.04 1.87 2.11 1ilwA1 LYS 28 HB3 0.01 -0.02 0.12 -0.04 1.79 1.86 1ilwA1 LYS 28 HG2 0.01 -0.03 0.03 -0.04 1.46 1.43 1ilwA1 LYS 28 HG3 0.01 -0.02 0.14 -0.04 1.46 1.55 1ilwA1 LYS 28 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 1ilwA1 LYS 28 HD3 0.01 0.00 0.05 -0.04 1.68 1.70 1ilwA1 LYS 28 HE2 0.01 -0.06 0.07 -0.04 2.99 2.98 1ilwA1 LYS 28 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 1ilwA1 ILE 29 H 0.02 0.28 -0.37 -0.55 8.25 7.64 1ilwA1 ILE 29 HA 0.02 0.19 0.77 -0.75 4.18 4.40 1ilwA1 ILE 29 HB 0.03 -0.06 0.08 -0.04 1.89 1.89 1ilwA1 ILE 29 HG12 0.03 0.31 -0.01 -0.04 1.49 1.78 1ilwA1 ILE 29 HG13 0.03 -0.05 -0.37 -0.04 1.21 0.79 1ilwA1 ILE 29 HG23 0.02 0.03 -0.18 -0.04 0.93 0.76 1ilwA1 ILE 29 HD13 0.03 -0.01 -0.29 -0.04 0.88 0.57 1ilwA1 ILE 30 H 0.02 0.37 -0.31 -0.55 8.25 7.78 1ilwA1 ILE 30 HA 0.02 -0.01 0.38 -0.75 4.18 3.81 1ilwA1 ILE 30 HB 0.02 0.18 0.15 -0.04 1.89 2.19 1ilwA1 ILE 30 HG12 0.04 -0.08 -0.04 -0.04 1.49 1.38 1ilwA1 ILE 30 HG13 0.03 0.01 0.13 -0.04 1.21 1.34 1ilwA1 ILE 30 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1ilwA1 ILE 30 HD13 0.03 0.04 0.01 -0.04 0.88 0.92 1ilwA1 PRO 31 HA -0.01 0.06 0.52 -0.51 4.44 4.49 1ilwA1 PRO 31 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 1ilwA1 PRO 31 HB3 -0.02 0.03 0.06 -0.04 2.02 2.04 1ilwA1 PRO 31 HG2 -0.00 0.08 0.06 -0.04 2.03 2.13 1ilwA1 PRO 31 HG3 -0.00 0.03 0.06 -0.04 2.03 2.07 1ilwA1 PRO 31 HD2 0.00 0.23 -0.23 -0.04 3.68 3.64 1ilwA1 PRO 31 HD3 0.01 0.20 0.10 -0.04 3.65 3.92 1ilwA1 LYS 32 H -0.02 0.24 -0.18 -0.55 8.42 7.91 1ilwA1 LYS 32 HA -0.13 0.03 0.51 -0.75 4.32 3.97 1ilwA1 LYS 32 HB2 -0.05 -0.01 0.13 -0.04 1.87 1.89 1ilwA1 LYS 32 HB3 0.01 0.15 0.19 -0.04 1.79 2.10 1ilwA1 LYS 32 HG2 0.07 0.13 -0.15 -0.04 1.46 1.46 1ilwA1 LYS 32 HG3 0.00 -0.08 -0.23 -0.04 1.46 1.11 1ilwA1 LYS 32 HD2 -0.33 0.01 -0.02 -0.04 1.69 1.31 1ilwA1 LYS 32 HD3 -0.53 -0.07 0.05 -0.04 1.68 1.09 1ilwA1 LYS 32 HE2 -0.11 -0.02 0.03 -0.04 2.99 2.86 1ilwA1 LYS 32 HE3 -0.07 0.02 0.03 -0.04 2.99 2.92 1ilwA1 VAL 33 H 0.03 0.69 -0.05 -0.55 8.24 8.35 1ilwA1 VAL 33 HA 0.14 -0.01 0.49 -0.75 4.13 4.00 1ilwA1 VAL 33 HB 0.03 0.10 0.19 -0.04 2.12 2.39 1ilwA1 VAL 33 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.77 1ilwA1 VAL 33 HG23 0.04 0.03 0.06 -0.04 0.95 1.04 1ilwA1 ASN 34 H 0.00 0.70 -0.07 -0.55 8.53 8.61 1ilwA1 ASN 34 HA -0.00 0.01 0.48 -0.75 4.76 4.48 1ilwA1 ASN 34 HB2 -0.01 0.15 0.23 -0.04 2.88 3.20 1ilwA1 ASN 34 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.74 1ilwA1 ASN 34 HD21 0.00 0.01 0.06 -0.04 7.03 7.06 1ilwA1 ASN 34 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.72 1ilwA1 GLU 35 H -0.05 0.47 -0.28 -0.55 8.60 8.19 1ilwA1 GLU 35 HA -0.05 0.00 0.49 -0.75 4.29 3.98 1ilwA1 GLU 35 HB2 -0.10 0.03 0.12 -0.04 2.09 2.10 1ilwA1 GLU 35 HB3 -0.21 0.10 0.24 -0.04 1.99 2.08 1ilwA1 GLU 35 HG2 -0.22 -0.04 -0.15 -0.04 2.34 1.89 1ilwA1 GLU 35 HG3 -0.11 -0.03 0.03 -0.04 2.34 2.19 1ilwA1 TYR 36 H -0.05 0.69 -0.02 -0.55 8.29 8.37 1ilwA1 TYR 36 HA 0.09 -0.02 0.52 -0.75 4.56 4.39 1ilwA1 TYR 36 HB2 -0.06 0.15 0.18 -0.04 3.06 3.29 1ilwA1 TYR 36 HB3 -0.04 -0.05 -0.03 -0.04 2.98 2.81 1ilwA1 TYR 36 HD2 -0.06 0.00 -0.05 -0.04 7.15 7.00 1ilwA1 TYR 36 HE2 -0.75 -0.11 -0.10 -0.04 6.85 5.85 1ilwA1 ILE 37 H 0.08 0.54 -0.20 -0.55 8.25 8.12 1ilwA1 ILE 37 HA 0.05 -0.02 0.37 -0.75 4.18 3.82 1ilwA1 ILE 37 HB 0.00 0.14 0.22 -0.04 1.89 2.21 1ilwA1 ILE 37 HG12 -0.07 -0.06 -0.03 -0.04 1.49 1.29 1ilwA1 ILE 37 HG13 -0.02 0.10 0.03 -0.04 1.21 1.28 1ilwA1 ILE 37 HG23 -0.02 0.02 -0.09 -0.04 0.93 0.80 1ilwA1 ILE 37 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.64 1ilwA1 ARG 38 H 0.03 0.65 -0.08 -0.55 8.46 8.51 1ilwA1 ARG 38 HA 0.02 0.00 0.39 -0.75 4.34 4.00 1ilwA1 ARG 38 HB2 0.00 0.08 0.21 -0.04 1.90 2.15 1ilwA1 ARG 38 HB3 0.00 -0.06 0.02 -0.04 1.80 1.73 1ilwA1 ARG 38 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.62 1ilwA1 ARG 38 HG3 -0.00 0.31 0.11 -0.04 1.67 2.04 1ilwA1 ARG 38 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1ilwA1 ARG 38 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 1ilwA1 LYS 39 H 0.08 0.64 -0.15 -0.55 8.42 8.43 1ilwA1 LYS 39 HA 0.01 -0.01 0.39 -0.75 4.32 3.96 1ilwA1 LYS 39 HB2 0.03 0.09 0.14 -0.04 1.87 2.09 1ilwA1 LYS 39 HB3 0.20 0.04 0.20 -0.04 1.79 2.19 1ilwA1 LYS 39 HG2 -0.07 -0.00 -0.17 -0.04 1.46 1.18 1ilwA1 LYS 39 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.40 1ilwA1 LYS 39 HD2 0.28 -0.04 -0.04 -0.04 1.69 1.85 1ilwA1 LYS 39 HD3 0.10 -0.03 -0.03 -0.04 1.68 1.68 1ilwA1 LYS 39 HE2 -0.04 0.04 -0.02 -0.04 2.99 2.93 1ilwA1 LYS 39 HE3 -0.07 0.04 -0.09 -0.04 2.99 2.83 1ilwA1 PHE 40 H 0.41 0.80 0.00 -0.55 8.34 8.99 1ilwA1 PHE 40 HA -0.00 -0.02 0.38 -0.75 4.62 4.23 1ilwA1 PHE 40 HB2 0.00 0.14 0.09 -0.04 3.15 3.34 1ilwA1 PHE 40 HB3 -0.01 -0.02 -0.13 -0.04 3.06 2.85 1ilwA1 PHE 40 HD2 0.02 0.17 -0.03 -0.04 7.28 7.40 1ilwA1 PHE 40 HE2 -0.24 -0.02 -0.12 -0.04 7.38 6.96 1ilwA1 PHE 40 HZ -0.79 -0.03 -0.11 -0.04 7.32 6.35 1ilwA1 LYS 41 H 0.12 0.61 -0.36 -0.55 8.42 8.24 1ilwA1 LYS 41 HA 0.06 0.09 0.44 -0.75 4.32 4.15 1ilwA1 LYS 41 HB2 0.02 -0.10 0.07 -0.04 1.87 1.82 1ilwA1 LYS 41 HB3 0.04 0.28 0.18 -0.04 1.79 2.25 1ilwA1 LYS 41 HG2 0.01 0.11 -0.19 -0.04 1.46 1.35 1ilwA1 LYS 41 HG3 0.01 -0.06 -0.13 -0.04 1.46 1.24 1ilwA1 LYS 41 HD2 -0.00 -0.10 -0.02 -0.04 1.69 1.53 1ilwA1 LYS 41 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 1ilwA1 LYS 41 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1ilwA1 LYS 41 HE3 0.00 0.03 -0.03 -0.04 2.99 2.94 1ilwA1 GLU 42 H 0.02 0.51 -0.12 -0.55 8.60 8.46 1ilwA1 GLU 42 HA -0.00 0.02 0.52 -0.75 4.29 4.08 1ilwA1 GLU 42 HB2 -0.01 0.13 0.23 -0.04 2.09 2.39 1ilwA1 GLU 42 HB3 -0.02 -0.05 -0.00 -0.04 1.99 1.87 1ilwA1 GLU 42 HG2 -0.01 -0.05 0.05 -0.04 2.34 2.29 1ilwA1 GLU 42 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.32 1ilwA1 LYS 43 H -0.03 0.41 -0.18 -0.55 8.42 8.06 1ilwA1 LYS 43 HA -0.05 0.03 0.44 -0.75 4.32 3.99 1ilwA1 LYS 43 HB2 -0.12 0.05 0.08 -0.04 1.87 1.84 1ilwA1 LYS 43 HB3 -0.11 -0.06 0.13 -0.04 1.79 1.71 1ilwA1 LYS 43 HG2 -0.13 -0.05 0.01 -0.04 1.46 1.25 1ilwA1 LYS 43 HG3 -0.11 0.08 0.04 -0.04 1.46 1.43 1ilwA1 LYS 43 HD2 -0.24 -0.08 -0.09 -0.04 1.69 1.24 1ilwA1 LYS 43 HD3 -0.42 0.00 -0.20 -0.04 1.68 1.02 1ilwA1 LYS 43 HE2 -0.40 0.01 -0.04 -0.04 2.99 2.52 1ilwA1 LYS 43 HE3 -0.25 -0.00 -0.02 -0.04 2.99 2.68 1ilwA1 GLY 44 H 0.00 0.33 -0.81 -0.55 8.43 7.41 1ilwA1 GLY 44 HA2 0.01 0.04 0.28 -0.51 4.01 3.83 1ilwA1 GLY 44 HA3 0.00 -0.01 0.43 -0.51 4.01 3.92 1ilwA1 ALA 45 H 0.05 0.43 -0.12 -0.55 8.40 8.22 1ilwA1 ALA 45 HA 0.07 0.09 0.60 -0.75 4.34 4.34 1ilwA1 ALA 45 HB3 0.20 -0.02 -0.07 -0.04 1.41 1.49 1ilwA1 LEU 46 H 0.07 0.41 0.28 -0.55 8.37 8.59 1ilwA1 LEU 46 HA 0.01 0.11 0.63 -0.75 4.35 4.34 1ilwA1 LEU 46 HB2 0.02 0.13 0.11 -0.04 1.64 1.85 1ilwA1 LEU 46 HB3 0.01 -0.06 0.12 -0.04 1.64 1.67 1ilwA1 LEU 46 HG -0.03 -0.03 -0.24 -0.04 1.64 1.29 1ilwA1 LEU 46 HD13 -0.01 0.01 0.04 -0.04 0.93 0.92 1ilwA1 LEU 46 HD23 -0.02 -0.01 -0.12 -0.04 0.89 0.70 1ilwA1 ILE 47 H -0.02 0.23 0.18 -0.55 8.25 8.09 1ilwA1 ILE 47 HA -0.07 0.14 0.99 -0.75 4.18 4.48 1ilwA1 ILE 47 HB -0.05 -0.05 0.12 -0.04 1.89 1.87 1ilwA1 ILE 47 HG12 0.01 0.15 -0.15 -0.04 1.49 1.46 1ilwA1 ILE 47 HG13 -0.01 -0.03 -0.04 -0.04 1.21 1.09 1ilwA1 ILE 47 HG23 -0.10 -0.02 -0.15 -0.04 0.93 0.62 1ilwA1 ILE 47 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 1ilwA1 VAL 48 H -0.11 0.84 0.39 -0.55 8.24 8.81 1ilwA1 VAL 48 HA -0.10 0.25 1.05 -0.75 4.13 4.58 1ilwA1 VAL 48 HB -0.12 -0.04 0.11 -0.04 2.12 2.03 1ilwA1 VAL 48 HG13 -0.13 -0.02 -0.19 -0.04 0.97 0.59 1ilwA1 VAL 48 HG23 -0.10 0.01 -0.24 -0.04 0.95 0.58 1ilwA1 ALA 49 H -0.12 0.76 0.28 -0.55 8.40 8.78 1ilwA1 ALA 49 HA -0.10 0.15 1.05 -0.75 4.34 4.69 1ilwA1 ALA 49 HB3 -0.37 0.00 -0.00 -0.04 1.41 1.00 1ilwA1 THR 50 H 0.01 0.54 0.33 -0.55 8.28 8.61 1ilwA1 THR 50 HA 0.01 0.23 1.01 -0.75 4.39 4.89 1ilwA1 THR 50 HB -0.01 0.08 0.08 -0.04 4.32 4.44 1ilwA1 THR 50 HG23 -0.07 -0.01 -0.07 -0.04 1.22 1.02 1ilwA1 ARG 51 H 0.02 0.75 0.40 -0.55 8.46 9.07 1ilwA1 ARG 51 HA 0.08 -0.00 0.76 -0.75 4.34 4.42 1ilwA1 ARG 51 HB2 -0.17 0.13 0.01 -0.04 1.90 1.82 1ilwA1 ARG 51 HB3 -0.12 0.00 -0.25 -0.04 1.80 1.39 1ilwA1 ARG 51 HG2 -0.11 0.06 -0.15 -0.04 1.67 1.42 1ilwA1 ARG 51 HG3 -0.08 -0.06 -0.22 -0.04 1.67 1.27 1ilwA1 ARG 51 HD2 -0.43 0.09 -0.11 -0.04 3.22 2.73 1ilwA1 ARG 51 HD3 -0.60 -0.01 -0.13 -0.04 3.22 2.44 1ilwA1 ASP 52 H 0.09 0.08 0.13 -0.55 8.40 8.15 1ilwA1 ASP 52 HA -0.16 0.12 0.70 -0.75 4.63 4.54 1ilwA1 ASP 52 HB2 0.04 -0.08 0.16 -0.04 2.71 2.79 1ilwA1 ASP 52 HB3 -0.68 0.11 0.01 -0.04 2.70 2.10 1ilwA1 TRP 53 H -0.14 0.68 0.08 -0.55 7.97 8.04 1ilwA1 TRP 53 HA -0.21 0.13 0.78 -0.75 4.62 4.57 1ilwA1 TRP 53 HB2 -0.14 -0.02 -0.20 -0.04 3.23 2.83 1ilwA1 TRP 53 HB3 -0.12 -0.01 0.06 -0.04 3.23 3.12 1ilwA1 TRP 53 HD1 -0.05 -0.00 -0.02 -0.04 7.22 7.11 1ilwA1 TRP 53 HE1 -0.04 0.00 -0.03 -0.04 10.20 10.10 1ilwA1 TRP 53 HE3 -0.18 0.22 -0.02 -0.04 7.59 7.57 1ilwA1 TRP 53 HZ2 -0.05 0.05 0.00 -0.04 7.44 7.41 1ilwA1 TRP 53 HZ3 -0.17 0.05 -0.11 -0.04 7.13 6.86 1ilwA1 TRP 53 HH2 -0.08 0.03 0.02 -0.04 7.19 7.13 1ilwA1 HIS 54 H -0.30 0.53 0.10 -0.55 8.41 8.19 1ilwA1 HIS 54 HA -0.28 0.40 0.55 -0.75 4.63 4.54 1ilwA1 HIS 54 HB2 -0.14 -0.01 -0.03 -0.04 3.26 3.04 1ilwA1 HIS 54 HB3 -0.34 0.08 -0.00 -0.04 3.20 2.90 1ilwA1 HIS 54 HD2 -1.01 0.39 0.11 -0.04 6.97 6.42 1ilwA1 HIS 54 HE1 -0.18 -0.07 -0.06 -0.04 7.75 7.40 1ilwA1 PRO 55 HA -0.12 0.03 0.69 -0.51 4.44 4.53 1ilwA1 PRO 55 HB2 -0.04 0.05 0.04 -0.04 2.28 2.29 1ilwA1 PRO 55 HB3 -0.05 0.07 0.13 -0.04 2.02 2.13 1ilwA1 PRO 55 HG2 -0.01 0.01 -0.24 -0.04 2.03 1.76 1ilwA1 PRO 55 HG3 0.02 -0.07 -0.36 -0.04 2.03 1.58 1ilwA1 PRO 55 HD2 -0.02 0.06 0.11 -0.04 3.68 3.79 1ilwA1 PRO 55 HD3 -0.01 0.31 0.05 -0.04 3.65 3.95 1ilwA1 GLU 56 H -0.04 0.09 0.10 -0.55 8.60 8.21 1ilwA1 GLU 56 HA 0.13 -0.00 0.45 -0.75 4.29 4.12 1ilwA1 GLU 56 HB2 -0.00 0.02 0.07 -0.04 2.09 2.15 1ilwA1 GLU 56 HB3 0.03 -0.01 0.04 -0.04 1.99 2.02 1ilwA1 GLU 56 HG2 -0.03 0.01 0.05 -0.04 2.34 2.32 1ilwA1 GLU 56 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 1ilwA1 ASN 57 H 0.23 0.04 0.11 -0.55 8.53 8.37 1ilwA1 ASN 57 HA 0.13 -0.05 0.29 -0.75 4.76 4.38 1ilwA1 ASN 57 HB2 0.03 -0.10 -0.25 -0.04 2.88 2.51 1ilwA1 ASN 57 HB3 -0.01 0.16 0.02 -0.04 2.79 2.92 1ilwA1 ASN 57 HD21 -0.01 0.03 -0.04 -0.04 7.03 6.98 1ilwA1 ASN 57 HD22 -0.01 -0.02 -0.03 -0.04 7.74 7.64 1ilwA1 HIS 58 H -0.56 -0.01 -0.21 -0.55 8.41 7.09 1ilwA1 HIS 58 HA -0.34 0.21 0.57 -0.75 4.63 4.32 1ilwA1 HIS 58 HB2 -0.82 0.25 0.04 -0.04 3.26 2.69 1ilwA1 HIS 58 HB3 -2.13 -0.17 0.01 -0.04 3.20 0.87 1ilwA1 HIS 58 HD2 -0.15 0.17 -0.03 -0.04 6.97 6.91 1ilwA1 HIS 58 HE1 -0.09 -0.11 -0.04 -0.04 7.75 7.46 1ilwA1 ILE 59 H -1.02 0.44 0.21 -0.55 8.25 7.33 1ilwA1 ILE 59 HA -0.22 0.12 0.29 -0.75 4.18 3.61 1ilwA1 ILE 59 HB -0.18 -0.01 0.02 -0.04 1.89 1.68 1ilwA1 ILE 59 HG12 -0.78 0.12 -0.09 -0.04 1.49 0.70 1ilwA1 ILE 59 HG13 -0.40 -0.09 -0.21 -0.04 1.21 0.47 1ilwA1 ILE 59 HG23 -0.18 0.09 0.13 -0.04 0.93 0.93 1ilwA1 ILE 59 HD13 -0.11 -0.03 -0.14 -0.04 0.88 0.56 1ilwA1 SER 60 H -0.26 0.06 -0.41 -0.55 8.46 7.31 1ilwA1 SER 60 HA 0.07 0.14 0.55 -0.75 4.49 4.50 1ilwA1 SER 60 HB2 0.61 -0.03 0.06 -0.04 3.95 4.54 1ilwA1 SER 60 HB3 0.27 -0.03 -0.01 -0.04 3.93 4.12 1ilwA1 PHE 61 H 0.00 0.43 -0.51 -0.55 8.34 7.72 1ilwA1 PHE 61 HA 0.15 0.47 0.36 -0.75 4.62 4.84 1ilwA1 PHE 61 HB2 0.01 0.16 -0.02 -0.04 3.15 3.26 1ilwA1 PHE 61 HB3 0.04 -0.19 0.02 -0.04 3.06 2.88 1ilwA1 PHE 61 HD2 0.07 -0.01 -0.23 -0.04 7.28 7.06 1ilwA1 PHE 61 HE2 -0.41 0.08 -0.04 -0.04 7.38 6.97 1ilwA1 PHE 61 HZ -0.26 0.21 -0.08 -0.04 7.32 7.15 1ilwA1 ARG 62 H 0.15 0.22 0.18 -0.55 8.46 8.45 1ilwA1 ARG 62 HA 0.04 0.41 0.26 -0.75 4.34 4.29 1ilwA1 ARG 62 HB2 0.04 -0.14 0.12 -0.04 1.90 1.89 1ilwA1 ARG 62 HB3 0.03 -0.02 -0.05 -0.04 1.80 1.72 1ilwA1 ARG 62 HG2 0.01 0.00 -0.06 -0.04 1.67 1.57 1ilwA1 ARG 62 HG3 0.03 0.19 -0.30 -0.04 1.67 1.55 1ilwA1 ARG 62 HD2 0.04 -0.12 -0.10 -0.04 3.22 3.00 1ilwA1 ARG 62 HD3 0.02 -0.04 -0.04 -0.04 3.22 3.11 1ilwA1 GLU 63 H 0.10 0.02 -0.14 -0.55 8.60 8.03 1ilwA1 GLU 63 HA 0.03 0.08 0.30 -0.75 4.29 3.95 1ilwA1 GLU 63 HB2 0.05 0.06 0.06 -0.04 2.09 2.21 1ilwA1 GLU 63 HB3 0.04 -0.02 0.10 -0.04 1.99 2.08 1ilwA1 GLU 63 HG2 0.18 -0.13 -0.02 -0.04 2.34 2.34 1ilwA1 GLU 63 HG3 0.14 0.12 -0.15 -0.04 2.34 2.41 1ilwA1 ARG 64 H 0.07 0.30 -0.66 -0.55 8.46 7.62 1ilwA1 ARG 64 HA -0.00 0.16 0.83 -0.75 4.34 4.58 1ilwA1 ARG 64 HB2 -0.03 0.09 -0.04 -0.04 1.90 1.88 1ilwA1 ARG 64 HB3 -0.04 -0.02 0.14 -0.04 1.80 1.84 1ilwA1 ARG 64 HG2 -0.02 0.02 -0.05 -0.04 1.67 1.58 1ilwA1 ARG 64 HG3 0.00 -0.17 -0.32 -0.04 1.67 1.15 1ilwA1 ARG 64 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.04 1ilwA1 ARG 64 HD3 -0.10 0.19 -0.37 -0.04 3.22 2.90 1ilwA1 GLY 65 H 0.01 0.85 -0.05 -0.55 8.43 8.70 1ilwA1 GLY 65 HA2 -0.01 0.00 0.34 -0.51 4.01 3.83 1ilwA1 GLY 65 HA3 -0.02 -0.01 0.45 -0.51 4.01 3.91 1ilwA1 GLY 66 H 0.02 0.46 -0.27 -0.55 8.43 8.09 1ilwA1 GLY 66 HA2 -0.07 0.05 0.47 -0.51 4.01 3.95 1ilwA1 GLY 66 HA3 -0.01 0.04 -0.03 -0.51 4.01 3.49 1ilwA1 PRO 67 HA -0.29 0.10 0.27 -0.51 4.44 4.01 1ilwA1 PRO 67 HB2 -1.77 -0.02 -0.06 -0.04 2.28 0.39 1ilwA1 PRO 67 HB3 -0.59 -0.01 0.07 -0.04 2.02 1.46 1ilwA1 PRO 67 HG2 -0.78 -0.04 0.06 -0.04 2.03 1.23 1ilwA1 PRO 67 HG3 -0.34 0.03 0.07 -0.04 2.03 1.75 1ilwA1 PRO 67 HD2 -0.34 0.14 0.23 -0.04 3.68 3.67 1ilwA1 PRO 67 HD3 -0.16 0.12 0.23 -0.04 3.65 3.79 1ilwA1 TRP 68 H -0.05 0.56 -0.10 -0.55 7.97 7.84 1ilwA1 TRP 68 HA 0.03 0.19 0.82 -0.75 4.62 4.90 1ilwA1 TRP 68 HB2 0.34 -0.02 -0.13 -0.04 3.23 3.37 1ilwA1 TRP 68 HB3 -0.03 0.07 -0.02 -0.04 3.23 3.21 1ilwA1 TRP 68 HD1 0.22 -0.04 -0.03 -0.04 7.22 7.33 1ilwA1 TRP 68 HE1 0.22 -0.06 -0.03 -0.04 10.20 10.29 1ilwA1 TRP 68 HE3 -0.03 0.12 -0.04 -0.04 7.59 7.61 1ilwA1 TRP 68 HZ2 -0.35 -0.05 -0.03 -0.04 7.44 6.96 1ilwA1 TRP 68 HZ3 -0.00 0.00 -0.03 -0.04 7.13 7.06 1ilwA1 TRP 68 HH2 -0.09 -0.06 -0.03 -0.04 7.19 6.96 1ilwA1 PRO 69 HA 0.02 -0.08 0.66 -0.51 4.44 4.53 1ilwA1 PRO 69 HB2 -0.02 0.08 0.05 -0.04 2.28 2.35 1ilwA1 PRO 69 HB3 0.03 0.00 0.14 -0.04 2.02 2.15 1ilwA1 PRO 69 HG2 0.03 0.11 -0.03 -0.04 2.03 2.10 1ilwA1 PRO 69 HG3 0.07 0.08 0.13 -0.04 2.03 2.26 1ilwA1 PRO 69 HD2 0.30 0.05 0.20 -0.04 3.68 4.20 1ilwA1 PRO 69 HD3 0.23 0.19 0.21 -0.04 3.65 4.24 1ilwA1 ARG 70 H -0.24 0.05 0.15 -0.55 8.46 7.86 1ilwA1 ARG 70 HA -2.23 0.01 0.36 -0.75 4.34 1.73 1ilwA1 ARG 70 HB2 -0.40 -0.04 0.16 -0.04 1.90 1.58 1ilwA1 ARG 70 HB3 -0.27 0.02 0.14 -0.04 1.80 1.65 1ilwA1 ARG 70 HG2 -0.29 -0.01 -0.20 -0.04 1.67 1.12 1ilwA1 ARG 70 HG3 -0.32 -0.02 0.01 -0.04 1.67 1.29 1ilwA1 ARG 70 HD2 -0.08 -0.02 0.03 -0.04 3.22 3.12 1ilwA1 ARG 70 HD3 -0.12 0.02 -0.00 -0.04 3.22 3.08 1ilwA1 HIS 71 H -0.79 0.25 0.10 -0.55 8.41 7.42 1ilwA1 HIS 71 HA -0.19 -0.00 0.54 -0.75 4.63 4.23 1ilwA1 HIS 71 HB2 -0.24 -0.11 -0.06 -0.04 3.26 2.81 1ilwA1 HIS 71 HB3 -0.15 0.22 -0.44 -0.04 3.20 2.79 1ilwA1 HIS 71 HD2 -0.13 -0.04 -0.24 -0.04 6.97 6.52 1ilwA1 HIS 71 HE1 0.36 -0.03 -0.15 -0.04 7.75 7.89 1ilwA1 CYS 72 H -0.12 0.06 0.01 -0.55 8.50 7.90 1ilwA1 CYS 72 HA -0.14 -0.01 -0.04 -0.75 4.58 3.63 1ilwA1 CYS 72 HB2 -0.14 0.15 -0.17 -0.04 2.97 2.78 1ilwA1 CYS 72 HB3 -0.15 0.21 0.14 -0.04 2.97 3.13 1ilwA1 VAL 73 H -0.12 -0.07 -0.27 -0.55 8.24 7.23 1ilwA1 VAL 73 HA -0.13 0.27 0.60 -0.75 4.13 4.12 1ilwA1 VAL 73 HB -0.12 -0.11 -0.05 -0.04 2.12 1.79 1ilwA1 VAL 73 HG13 -0.13 0.09 -0.19 -0.04 0.97 0.70 1ilwA1 VAL 73 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.71 1ilwA1 GLN 74 H -0.55 0.85 0.18 -0.55 8.47 8.39 1ilwA1 GLN 74 HA -2.49 -0.04 0.35 -0.75 4.36 1.42 1ilwA1 GLN 74 HB2 -0.51 -0.04 0.05 -0.04 2.15 1.60 1ilwA1 GLN 74 HB3 -0.81 -0.02 -0.04 -0.04 2.02 1.10 1ilwA1 GLN 74 HG2 -2.16 -0.03 -0.16 -0.04 2.40 -0.00 1ilwA1 GLN 74 HG3 -0.87 0.06 -0.51 -0.04 2.39 1.03 1ilwA1 GLN 74 HE21 -0.07 0.17 0.09 -0.04 6.97 7.12 1ilwA1 GLN 74 HE22 -0.15 0.45 0.03 -0.04 7.69 7.99 1ilwA1 ASN 75 H -0.86 0.12 0.14 -0.55 8.53 7.38 1ilwA1 ASN 75 HA 0.09 -0.00 0.30 -0.75 4.76 4.39 1ilwA1 ASN 75 HB2 -0.12 0.20 -0.16 -0.04 2.88 2.76 1ilwA1 ASN 75 HB3 -0.01 -0.02 0.14 -0.04 2.79 2.85 1ilwA1 ASN 75 HD21 0.03 0.00 -0.09 -0.04 7.03 6.94 1ilwA1 ASN 75 HD22 -0.06 0.03 -0.14 -0.04 7.74 7.53 1ilwA1 THR 76 H -0.19 0.36 -0.25 -0.55 8.28 7.65 1ilwA1 THR 76 HA -0.05 0.28 0.93 -0.75 4.39 4.80 1ilwA1 THR 76 HB -0.07 -0.02 0.10 -0.04 4.32 4.29 1ilwA1 THR 76 HG23 -0.12 0.09 -0.24 -0.04 1.22 0.91 1ilwA1 PRO 77 HA -0.01 0.10 0.39 -0.51 4.44 4.41 1ilwA1 PRO 77 HB2 -0.03 0.01 -0.00 -0.04 2.28 2.22 1ilwA1 PRO 77 HB3 -0.02 0.08 0.08 -0.04 2.02 2.13 1ilwA1 PRO 77 HG2 -0.03 0.06 0.09 -0.04 2.03 2.11 1ilwA1 PRO 77 HG3 -0.01 0.09 0.09 -0.04 2.03 2.16 1ilwA1 PRO 77 HD2 -0.04 0.09 0.22 -0.04 3.68 3.91 1ilwA1 PRO 77 HD3 -0.02 0.24 0.20 -0.04 3.65 4.02 1ilwA1 GLY 78 H -0.06 0.12 -0.32 -0.55 8.43 7.62 1ilwA1 GLY 78 HA2 -0.08 0.08 0.38 -0.51 4.01 3.89 1ilwA1 GLY 78 HA3 -0.10 -0.05 0.31 -0.51 4.01 3.66 1ilwA1 ALA 79 H -0.05 0.62 -0.28 -0.55 8.40 8.14 1ilwA1 ALA 79 HA -0.08 0.08 0.71 -0.75 4.34 4.30 1ilwA1 ALA 79 HB3 0.10 0.00 -0.12 -0.04 1.41 1.35 1ilwA1 GLU 80 H -0.03 0.30 -0.30 -0.55 8.60 8.03 1ilwA1 GLU 80 HA -0.08 0.00 0.38 -0.75 4.29 3.84 1ilwA1 GLU 80 HB2 -0.00 0.05 0.12 -0.04 2.09 2.22 1ilwA1 GLU 80 HB3 0.02 0.09 0.04 -0.04 1.99 2.11 1ilwA1 GLU 80 HG2 0.03 -0.03 -0.02 -0.04 2.34 2.27 1ilwA1 GLU 80 HG3 0.01 -0.04 0.14 -0.04 2.34 2.40 1ilwA1 PHE 81 H -0.06 0.07 0.18 -0.55 8.34 7.98 1ilwA1 PHE 81 HA 0.02 0.19 0.64 -0.75 4.62 4.72 1ilwA1 PHE 81 HB2 -0.01 -0.00 0.13 -0.04 3.15 3.22 1ilwA1 PHE 81 HB3 -0.01 -0.09 0.08 -0.04 3.06 3.01 1ilwA1 PHE 81 HD2 -0.03 0.04 -0.01 -0.04 7.28 7.24 1ilwA1 PHE 81 HE2 -0.08 0.05 -0.15 -0.04 7.38 7.16 1ilwA1 PHE 81 HZ -0.11 0.04 -0.24 -0.04 7.32 6.97 1ilwA1 VAL 82 H 0.20 0.54 0.26 -0.55 8.24 8.69 1ilwA1 VAL 82 HA 0.08 0.25 0.95 -0.75 4.13 4.65 1ilwA1 VAL 82 HB 0.05 -0.03 0.09 -0.04 2.12 2.19 1ilwA1 VAL 82 HG13 0.05 0.00 -0.27 -0.04 0.97 0.71 1ilwA1 VAL 82 HG23 0.08 0.01 -0.32 -0.04 0.95 0.68 1ilwA1 VAL 83 H 0.11 0.05 0.02 -0.55 8.24 7.87 1ilwA1 VAL 83 HA 0.02 0.20 0.81 -0.75 4.13 4.40 1ilwA1 VAL 83 HB -0.04 0.05 -0.06 -0.04 2.12 2.03 1ilwA1 VAL 83 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.87 1ilwA1 VAL 83 HG23 -0.09 -0.00 -0.09 -0.04 0.95 0.73 1ilwA1 ASP 84 H -0.02 0.15 0.07 -0.55 8.40 8.05 1ilwA1 ASP 84 HA -0.02 0.16 0.73 -0.75 4.63 4.75 1ilwA1 ASP 84 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.77 1ilwA1 ASP 84 HB3 -0.02 0.05 -0.04 -0.04 2.70 2.65 1ilwA1 LEU 85 H -0.08 0.21 0.08 -0.55 8.37 8.03 1ilwA1 LEU 85 HA -0.10 0.19 0.81 -0.75 4.35 4.49 1ilwA1 LEU 85 HB2 -0.19 -0.00 -0.01 -0.04 1.64 1.40 1ilwA1 LEU 85 HB3 -0.18 0.10 -0.06 -0.04 1.64 1.46 1ilwA1 LEU 85 HG -0.25 -0.11 -0.48 -0.04 1.64 0.75 1ilwA1 LEU 85 HD13 -0.86 0.00 -0.10 -0.04 0.93 -0.07 1ilwA1 LEU 85 HD23 -0.24 0.01 -0.15 -0.04 0.89 0.46 1ilwA1 PRO 86 HA -0.03 0.08 0.52 -0.51 4.44 4.50 1ilwA1 PRO 86 HB2 -0.03 -0.10 -0.03 -0.04 2.28 2.08 1ilwA1 PRO 86 HB3 -0.02 0.09 0.08 -0.04 2.02 2.13 1ilwA1 PRO 86 HG2 -0.05 -0.03 -0.02 -0.04 2.03 1.89 1ilwA1 PRO 86 HG3 -0.03 0.13 0.01 -0.04 2.03 2.11 1ilwA1 PRO 86 HD2 -0.08 0.06 0.18 -0.04 3.68 3.80 1ilwA1 PRO 86 HD3 -0.04 0.20 0.10 -0.04 3.65 3.86 1ilwA1 GLU 87 H -0.02 0.13 0.16 -0.55 8.60 8.32 1ilwA1 GLU 87 HA -0.03 0.11 0.45 -0.75 4.29 4.06 1ilwA1 GLU 87 HB2 -0.02 -0.01 0.17 -0.04 2.09 2.18 1ilwA1 GLU 87 HB3 -0.02 -0.00 0.07 -0.04 1.99 2.00 1ilwA1 GLU 87 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.29 1ilwA1 GLU 87 HG3 -0.02 0.04 -0.03 -0.04 2.34 2.29 1ilwA1 ASP 88 H -0.03 0.02 -0.21 -0.55 8.40 7.64 1ilwA1 ASP 88 HA -0.03 0.16 0.50 -0.75 4.63 4.51 1ilwA1 ASP 88 HB2 -0.02 0.04 0.13 -0.04 2.71 2.82 1ilwA1 ASP 88 HB3 -0.02 -0.03 0.05 -0.04 2.70 2.66 1ilwA1 ALA 89 H -0.06 0.37 -0.62 -0.55 8.40 7.55 1ilwA1 ALA 89 HA -0.06 0.08 0.55 -0.75 4.34 4.15 1ilwA1 ALA 89 HB3 -0.12 -0.03 -0.09 -0.04 1.41 1.13 1ilwA1 VAL 90 H -0.07 0.60 0.41 -0.55 8.24 8.63 1ilwA1 VAL 90 HA -0.06 0.13 0.84 -0.75 4.13 4.29 1ilwA1 VAL 90 HB -0.07 -0.08 0.14 -0.04 2.12 2.06 1ilwA1 VAL 90 HG13 -0.06 -0.02 -0.18 -0.04 0.97 0.67 1ilwA1 VAL 90 HG23 -0.04 0.03 0.02 -0.04 0.95 0.91 1ilwA1 ILE 91 H -0.07 0.19 0.14 -0.55 8.25 7.97 1ilwA1 ILE 91 HA -0.05 0.25 0.95 -0.75 4.18 4.57 1ilwA1 ILE 91 HB -0.08 -0.03 0.14 -0.04 1.89 1.87 1ilwA1 ILE 91 HG12 -0.06 0.10 -0.02 -0.04 1.49 1.48 1ilwA1 ILE 91 HG13 0.00 -0.03 -0.04 -0.04 1.21 1.10 1ilwA1 ILE 91 HG23 -0.04 -0.02 -0.22 -0.04 0.93 0.61 1ilwA1 ILE 91 HD13 -0.10 -0.00 -0.30 -0.04 0.88 0.43 1ilwA1 ILE 92 H -0.03 0.69 0.29 -0.55 8.25 8.65 1ilwA1 ILE 92 HA -0.08 0.17 1.06 -0.75 4.18 4.58 1ilwA1 ILE 92 HB -0.07 -0.08 0.12 -0.04 1.89 1.81 1ilwA1 ILE 92 HG12 -0.10 0.04 -0.33 -0.04 1.49 1.06 1ilwA1 ILE 92 HG13 -0.16 -0.03 -0.13 -0.04 1.21 0.85 1ilwA1 ILE 92 HG23 -0.08 0.02 -0.17 -0.04 0.93 0.66 1ilwA1 ILE 92 HD13 -0.09 0.02 -0.15 -0.04 0.88 0.62 1ilwA1 SER 93 H -0.09 0.19 0.10 -0.55 8.46 8.11 1ilwA1 SER 93 HA -0.07 0.23 0.88 -0.75 4.49 4.78 1ilwA1 SER 93 HB2 -0.07 -0.04 0.13 -0.04 3.95 3.93 1ilwA1 SER 93 HB3 -0.01 0.07 0.00 -0.04 3.93 3.95 1ilwA1 LYS 94 H 0.01 0.65 0.34 -0.55 8.42 8.86 1ilwA1 LYS 94 HA 0.02 0.26 1.13 -0.75 4.32 4.98 1ilwA1 LYS 94 HB2 0.01 0.04 -0.06 -0.04 1.87 1.83 1ilwA1 LYS 94 HB3 0.01 0.05 -0.12 -0.04 1.79 1.69 1ilwA1 LYS 94 HG2 -0.00 -0.03 -0.18 -0.04 1.46 1.20 1ilwA1 LYS 94 HG3 -0.02 -0.00 -0.12 -0.04 1.46 1.28 1ilwA1 LYS 94 HD2 0.03 0.19 -0.37 -0.04 1.69 1.49 1ilwA1 LYS 94 HD3 0.02 -0.07 -0.37 -0.04 1.68 1.21 1ilwA1 LYS 94 HE2 0.02 -0.13 -0.20 -0.04 2.99 2.64 1ilwA1 LYS 94 HE3 0.02 -0.07 -0.34 -0.04 2.99 2.56 1ilwA1 ALA 95 H 0.05 0.18 0.08 -0.55 8.40 8.16 1ilwA1 ALA 95 HA 0.11 0.11 0.29 -0.75 4.34 4.08 1ilwA1 ALA 95 HB3 -0.03 0.02 0.01 -0.04 1.41 1.37 1ilwA1 THR 96 H 0.07 0.00 -0.07 -0.55 8.28 7.73 1ilwA1 THR 96 HA 0.03 0.53 0.48 -0.75 4.39 4.68 1ilwA1 THR 96 HB 0.13 -0.01 0.06 -0.04 4.32 4.45 1ilwA1 THR 96 HG23 0.18 -0.00 -0.21 -0.04 1.22 1.15 1ilwA1 GLU 97 H 0.08 -0.04 -0.06 -0.55 8.60 8.03 1ilwA1 GLU 97 HA 0.03 0.24 0.77 -0.75 4.29 4.58 1ilwA1 GLU 97 HB2 0.04 -0.12 0.08 -0.04 2.09 2.06 1ilwA1 GLU 97 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 1ilwA1 GLU 97 HG2 0.03 0.08 -0.02 -0.04 2.34 2.40 1ilwA1 GLU 97 HG3 0.05 -0.08 -0.04 -0.04 2.34 2.22 1ilwA1 PRO 98 HA -0.04 0.13 0.39 -0.51 4.44 4.41 1ilwA1 PRO 98 HB2 -0.05 -0.03 0.06 -0.04 2.28 2.22 1ilwA1 PRO 98 HB3 -0.06 0.16 0.08 -0.04 2.02 2.16 1ilwA1 PRO 98 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 1ilwA1 PRO 98 HG3 -0.02 0.10 0.08 -0.04 2.03 2.15 1ilwA1 PRO 98 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 1ilwA1 PRO 98 HD3 0.01 0.18 0.28 -0.04 3.65 4.08 1ilwA1 ASP 99 H -0.04 0.06 -0.18 -0.55 8.40 7.70 1ilwA1 ASP 99 HA -0.18 0.27 1.04 -0.75 4.63 5.00 1ilwA1 ASP 99 HB2 -0.03 -0.03 0.00 -0.04 2.71 2.61 1ilwA1 ASP 99 HB3 -0.05 0.01 0.13 -0.04 2.70 2.75 1ilwA1 LYS 100 H 0.02 0.17 -0.35 -0.55 8.42 7.71 1ilwA1 LYS 100 HA 0.04 0.10 0.63 -0.75 4.32 4.34 1ilwA1 LYS 100 HB2 0.07 0.09 0.02 -0.04 1.87 2.01 1ilwA1 LYS 100 HB3 0.05 -0.03 0.05 -0.04 1.79 1.81 1ilwA1 LYS 100 HG2 0.11 0.18 0.11 -0.04 1.46 1.82 1ilwA1 LYS 100 HG3 0.13 -0.00 0.06 -0.04 1.46 1.61 1ilwA1 LYS 100 HD2 0.06 0.14 0.06 -0.04 1.69 1.90 1ilwA1 LYS 100 HD3 0.07 -0.28 0.14 -0.04 1.68 1.57 1ilwA1 LYS 100 HE2 0.05 0.20 0.08 -0.04 2.99 3.28 1ilwA1 LYS 100 HE3 0.07 -0.33 0.15 -0.04 2.99 2.83 1ilwA1 GLU 101 H 0.06 0.19 0.21 -0.55 8.60 8.51 1ilwA1 GLU 101 HA 0.16 0.11 0.62 -0.75 4.29 4.42 1ilwA1 GLU 101 HB2 0.07 0.04 0.13 -0.04 2.09 2.30 1ilwA1 GLU 101 HB3 0.13 -0.06 -0.05 -0.04 1.99 1.97 1ilwA1 GLU 101 HG2 0.12 -0.04 -0.04 -0.04 2.34 2.34 1ilwA1 GLU 101 HG3 0.01 0.02 -0.14 -0.04 2.34 2.19 1ilwA1 ALA 102 H 0.01 0.19 -0.03 -0.55 8.40 8.02 1ilwA1 ALA 102 HA 0.12 -0.01 0.47 -0.75 4.34 4.16 1ilwA1 ALA 102 HB3 0.07 0.07 -0.07 -0.04 1.41 1.44 1ilwA1 TYR 103 H 0.29 0.11 0.07 -0.55 8.29 8.21 1ilwA1 TYR 103 HA 0.10 0.16 0.66 -0.75 4.56 4.73 1ilwA1 TYR 103 HB2 0.13 -0.01 0.10 -0.04 3.06 3.23 1ilwA1 TYR 103 HB3 0.12 -0.01 -0.12 -0.04 2.98 2.93 1ilwA1 TYR 103 HD2 0.11 -0.05 -0.04 -0.04 7.15 7.13 1ilwA1 TYR 103 HE2 0.04 0.02 -0.03 -0.04 6.85 6.84 1ilwA1 SER 104 H 0.23 0.04 0.02 -0.55 8.46 8.20 1ilwA1 SER 104 HA 0.17 0.12 0.45 -0.75 4.49 4.48 1ilwA1 SER 104 HB2 0.19 0.14 -0.23 -0.04 3.95 4.00 1ilwA1 SER 104 HB3 0.20 0.01 0.06 -0.04 3.93 4.15 1ilwA1 GLY 105 H 0.12 0.18 0.11 -0.55 8.43 8.29 1ilwA1 GLY 105 HA2 -0.01 0.15 0.30 -0.51 4.01 3.94 1ilwA1 GLY 105 HA3 -0.08 0.04 0.24 -0.51 4.01 3.70 1ilwA1 PHE 106 H 0.31 -0.04 -0.60 -0.55 8.34 7.47 1ilwA1 PHE 106 HA 0.03 0.07 0.62 -0.75 4.62 4.59 1ilwA1 PHE 106 HB2 0.12 -0.02 -0.06 -0.04 3.15 3.15 1ilwA1 PHE 106 HB3 0.14 0.04 -0.06 -0.04 3.06 3.15 1ilwA1 PHE 106 HD2 -0.01 -0.11 -0.06 -0.04 7.28 7.05 1ilwA1 PHE 106 HE2 0.01 0.08 -0.16 -0.04 7.38 7.27 1ilwA1 PHE 106 HZ -0.16 0.08 -0.16 -0.04 7.32 7.04 1ilwA1 GLU 107 H 0.18 0.23 -0.25 -0.55 8.60 8.21 1ilwA1 GLU 107 HA 0.15 0.04 0.33 -0.75 4.29 4.06 1ilwA1 GLU 107 HB2 0.13 0.14 0.14 -0.04 2.09 2.46 1ilwA1 GLU 107 HB3 0.11 0.12 0.07 -0.04 1.99 2.25 1ilwA1 GLU 107 HG2 0.13 0.10 0.02 -0.04 2.34 2.55 1ilwA1 GLU 107 HG3 0.17 -0.08 0.02 -0.04 2.34 2.41 1ilwA1 GLY 108 H 0.10 0.21 0.29 -0.55 8.43 8.48 1ilwA1 GLY 108 HA2 0.06 0.01 0.36 -0.51 4.01 3.93 1ilwA1 GLY 108 HA3 0.06 0.05 0.47 -0.51 4.01 4.09 1ilwA1 THR 109 H 0.06 0.30 -0.28 -0.55 8.28 7.81 1ilwA1 THR 109 HA 0.01 0.29 0.98 -0.75 4.39 4.91 1ilwA1 THR 109 HB -0.05 -0.10 0.08 -0.04 4.32 4.21 1ilwA1 THR 109 HG23 -0.00 0.08 -0.37 -0.04 1.22 0.88 1ilwA1 ASP 110 H -0.02 0.22 0.10 -0.55 8.40 8.15 1ilwA1 ASP 110 HA 0.01 0.20 0.79 -0.75 4.63 4.88 1ilwA1 ASP 110 HB2 -0.02 0.06 0.10 -0.04 2.71 2.81 1ilwA1 ASP 110 HB3 -0.01 -0.04 0.16 -0.04 2.70 2.76 1ilwA1 LEU 111 H -0.08 0.16 -0.44 -0.55 8.37 7.46 1ilwA1 LEU 111 HA -0.16 0.07 0.15 -0.75 4.35 3.66 1ilwA1 LEU 111 HB2 -0.35 0.17 0.02 -0.04 1.64 1.44 1ilwA1 LEU 111 HB3 -0.62 -0.06 -0.01 -0.04 1.64 0.90 1ilwA1 LEU 111 HG -0.90 0.02 -0.29 -0.04 1.64 0.43 1ilwA1 LEU 111 HD13 -0.26 -0.00 -0.10 -0.04 0.93 0.53 1ilwA1 LEU 111 HD23 -0.92 -0.01 -0.29 -0.04 0.89 -0.37 1ilwA1 ALA 112 H 0.08 0.14 -0.14 -0.55 8.40 7.93 1ilwA1 ALA 112 HA 0.32 0.10 0.35 -0.75 4.34 4.36 1ilwA1 ALA 112 HB3 -0.11 0.03 0.04 -0.04 1.41 1.32 1ilwA1 LYS 113 H 0.03 0.11 -0.28 -0.55 8.42 7.72 1ilwA1 LYS 113 HA 0.05 0.08 0.32 -0.75 4.32 4.03 1ilwA1 LYS 113 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 1ilwA1 LYS 113 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 1ilwA1 LYS 113 HG2 0.03 -0.06 -0.03 -0.04 1.46 1.37 1ilwA1 LYS 113 HG3 0.03 0.00 0.03 -0.04 1.46 1.47 1ilwA1 LYS 113 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 1ilwA1 LYS 113 HD3 0.03 0.03 0.01 -0.04 1.68 1.70 1ilwA1 LYS 113 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1ilwA1 LYS 113 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 1ilwA1 ILE 114 H 0.00 0.53 -0.08 -0.55 8.25 8.16 1ilwA1 ILE 114 HA 0.01 0.03 0.45 -0.75 4.18 3.92 1ilwA1 ILE 114 HB -0.05 0.08 0.05 -0.04 1.89 1.93 1ilwA1 ILE 114 HG12 -0.02 0.00 -0.02 -0.04 1.49 1.41 1ilwA1 ILE 114 HG13 -0.01 -0.04 0.03 -0.04 1.21 1.14 1ilwA1 ILE 114 HG23 -0.03 -0.00 -0.20 -0.04 0.93 0.65 1ilwA1 ILE 114 HD13 -0.05 -0.03 -0.32 -0.04 0.88 0.43 1ilwA1 LEU 115 H 0.02 0.58 -0.18 -0.55 8.37 8.25 1ilwA1 LEU 115 HA 0.00 0.02 0.33 -0.75 4.35 3.94 1ilwA1 LEU 115 HB2 0.16 0.09 0.14 -0.04 1.64 1.99 1ilwA1 LEU 115 HB3 -0.07 0.02 -0.10 -0.04 1.64 1.44 1ilwA1 LEU 115 HG -0.14 0.12 -0.05 -0.04 1.64 1.53 1ilwA1 LEU 115 HD13 -0.46 -0.03 -0.19 -0.04 0.93 0.21 1ilwA1 LEU 115 HD23 -0.14 -0.02 -0.15 -0.04 0.89 0.54 1ilwA1 ARG 116 H 0.19 0.56 -0.05 -0.55 8.46 8.60 1ilwA1 ARG 116 HA 0.17 0.12 0.43 -0.75 4.34 4.30 1ilwA1 ARG 116 HB2 0.07 -0.01 0.06 -0.04 1.90 1.98 1ilwA1 ARG 116 HB3 0.06 -0.02 0.07 -0.04 1.80 1.87 1ilwA1 ARG 116 HG2 0.18 0.02 0.03 -0.04 1.67 1.86 1ilwA1 ARG 116 HG3 0.19 0.46 0.15 -0.04 1.67 2.43 1ilwA1 ARG 116 HD2 0.04 -0.10 -0.06 -0.04 3.22 3.05 1ilwA1 ARG 116 HD3 0.00 -0.02 -0.00 -0.04 3.22 3.16 1ilwA1 GLY 117 H 0.06 0.64 -0.15 -0.55 8.43 8.43 1ilwA1 GLY 117 HA2 0.03 -0.02 0.46 -0.51 4.01 3.97 1ilwA1 GLY 117 HA3 0.03 -0.02 0.34 -0.51 4.01 3.85 1ilwA1 ASN 118 H 0.05 0.44 -0.42 -0.55 8.53 8.05 1ilwA1 ASN 118 HA 0.03 0.11 0.92 -0.75 4.76 5.06 1ilwA1 ASN 118 HB2 0.03 0.06 0.11 -0.04 2.88 3.03 1ilwA1 ASN 118 HB3 0.02 0.01 0.18 -0.04 2.79 2.97 1ilwA1 ASN 118 HD21 -0.00 -0.13 -0.04 -0.04 7.03 6.82 1ilwA1 ASN 118 HD22 0.01 0.44 0.02 -0.04 7.74 8.17 1ilwA1 GLY 119 H 0.06 0.46 -0.38 -0.55 8.43 8.03 1ilwA1 GLY 119 HA2 0.06 -0.02 0.29 -0.51 4.01 3.83 1ilwA1 GLY 119 HA3 0.05 -0.04 0.33 -0.51 4.01 3.84 1ilwA1 VAL 120 H 0.11 0.33 -0.13 -0.55 8.24 7.99 1ilwA1 VAL 120 HA 0.11 0.04 0.44 -0.75 4.13 3.97 1ilwA1 VAL 120 HB 0.14 -0.06 -0.11 -0.04 2.12 2.04 1ilwA1 VAL 120 HG13 0.04 -0.06 -0.40 -0.04 0.97 0.51 1ilwA1 VAL 120 HG23 0.04 -0.01 -0.22 -0.04 0.95 0.71 1ilwA1 LYS 121 H 0.15 0.81 0.47 -0.55 8.42 9.30 1ilwA1 LYS 121 HA 0.23 0.21 1.04 -0.75 4.32 5.05 1ilwA1 LYS 121 HB2 0.12 -0.02 0.16 -0.04 1.87 2.09 1ilwA1 LYS 121 HB3 0.10 -0.07 0.14 -0.04 1.79 1.92 1ilwA1 LYS 121 HG2 0.07 -0.01 -0.04 -0.04 1.46 1.45 1ilwA1 LYS 121 HG3 0.09 0.21 -0.14 -0.04 1.46 1.58 1ilwA1 LYS 121 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1ilwA1 LYS 121 HD3 0.06 -0.03 0.06 -0.04 1.68 1.73 1ilwA1 LYS 121 HE2 0.07 -0.03 0.02 -0.04 2.99 3.01 1ilwA1 LYS 121 HE3 0.06 0.02 0.04 -0.04 2.99 3.07 1ilwA1 ARG 122 H 0.18 0.56 0.46 -0.55 8.46 9.10 1ilwA1 ARG 122 HA 0.19 0.26 1.16 -0.75 4.34 5.19 1ilwA1 ARG 122 HB2 0.24 -0.10 0.09 -0.04 1.90 2.09 1ilwA1 ARG 122 HB3 0.24 0.03 0.02 -0.04 1.80 2.05 1ilwA1 ARG 122 HG2 0.17 0.09 -0.18 -0.04 1.67 1.72 1ilwA1 ARG 122 HG3 0.15 -0.03 -0.16 -0.04 1.67 1.59 1ilwA1 ARG 122 HD2 0.23 -0.01 -0.06 -0.04 3.22 3.33 1ilwA1 ARG 122 HD3 0.15 0.00 -0.05 -0.04 3.22 3.28 1ilwA1 VAL 123 H 0.06 0.65 0.29 -0.55 8.24 8.69 1ilwA1 VAL 123 HA 0.09 0.26 1.13 -0.75 4.13 4.86 1ilwA1 VAL 123 HB -0.05 -0.01 -0.06 -0.04 2.12 1.96 1ilwA1 VAL 123 HG13 -0.29 0.01 -0.26 -0.04 0.97 0.38 1ilwA1 VAL 123 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.77 1ilwA1 TYR 124 H 0.18 0.73 0.43 -0.55 8.29 9.08 1ilwA1 TYR 124 HA 0.10 0.21 0.99 -0.75 4.56 5.10 1ilwA1 TYR 124 HB2 -0.29 -0.01 0.15 -0.04 3.06 2.87 1ilwA1 TYR 124 HB3 -0.12 -0.03 -0.06 -0.04 2.98 2.72 1ilwA1 TYR 124 HD2 0.21 0.03 -0.17 -0.04 7.15 7.18 1ilwA1 TYR 124 HE2 -0.08 -0.00 -0.16 -0.04 6.85 6.57 1ilwA1 ILE 125 H 0.03 0.63 0.34 -0.55 8.25 8.70 1ilwA1 ILE 125 HA -0.04 0.28 1.06 -0.75 4.18 4.73 1ilwA1 ILE 125 HB 0.01 -0.02 0.16 -0.04 1.89 1.99 1ilwA1 ILE 125 HG12 0.01 -0.05 -0.39 -0.04 1.49 1.02 1ilwA1 ILE 125 HG13 0.01 0.10 -0.07 -0.04 1.21 1.21 1ilwA1 ILE 125 HG23 0.01 0.00 -0.08 -0.04 0.93 0.82 1ilwA1 ILE 125 HD13 0.07 -0.01 -0.20 -0.04 0.88 0.69 1ilwA1 CYS 126 H -0.06 0.61 0.45 -0.55 8.50 8.96 1ilwA1 CYS 126 HA -0.03 0.12 0.57 -0.75 4.58 4.48 1ilwA1 CYS 126 HB2 -0.03 0.25 0.30 -0.04 2.97 3.44 1ilwA1 CYS 126 HB3 -0.14 -0.04 -0.02 -0.04 2.97 2.72 1ilwA1 GLY 127 H -0.00 0.81 0.50 -0.55 8.43 9.19 1ilwA1 GLY 127 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 1ilwA1 GLY 127 HA3 0.00 0.15 1.25 -0.51 4.01 4.90 1ilwA1 VAL 128 H -0.01 0.73 0.28 -0.55 8.24 8.69 1ilwA1 VAL 128 HA -0.03 0.04 0.89 -0.75 4.13 4.28 1ilwA1 VAL 128 HB -0.07 -0.02 0.13 -0.04 2.12 2.12 1ilwA1 VAL 128 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1ilwA1 VAL 128 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.81 1ilwA1 ALA 129 H -0.11 -0.01 0.19 -0.55 8.40 7.92 1ilwA1 ALA 129 HA -0.03 0.49 0.63 -0.75 4.34 4.67 1ilwA1 ALA 129 HB3 0.04 -0.01 0.15 -0.04 1.41 1.54 1ilwA1 THR 130 H -0.01 0.45 -0.10 -0.55 8.28 8.07 1ilwA1 THR 130 HA -0.01 0.12 0.19 -0.75 4.39 3.93 1ilwA1 THR 130 HB -0.03 -0.16 0.02 -0.04 4.32 4.11 1ilwA1 THR 130 HG23 -0.02 0.05 -0.16 -0.04 1.22 1.05 1ilwA1 GLU 131 H -0.08 -0.02 -0.14 -0.55 8.60 7.81 1ilwA1 GLU 131 HA -0.12 0.19 0.36 -0.75 4.29 3.97 1ilwA1 GLU 131 HB2 -0.25 0.13 0.08 -0.04 2.09 2.01 1ilwA1 GLU 131 HB3 -0.14 -0.03 -0.21 -0.04 1.99 1.57 1ilwA1 GLU 131 HG2 -0.78 0.10 -0.29 -0.04 2.34 1.33 1ilwA1 GLU 131 HG3 -0.35 0.06 -0.05 -0.04 2.34 1.96 1ilwA1 TYR 132 H 0.01 0.24 -0.71 -0.55 8.29 7.28 1ilwA1 TYR 132 HA -0.06 0.31 1.00 -0.75 4.56 5.05 1ilwA1 TYR 132 HB2 -0.05 -0.12 0.18 -0.04 3.06 3.02 1ilwA1 TYR 132 HB3 0.07 0.07 0.13 -0.04 2.98 3.21 1ilwA1 TYR 132 HD2 -0.13 -0.04 -0.00 -0.04 7.15 6.93 1ilwA1 TYR 132 HE2 0.10 0.02 -0.02 -0.04 6.85 6.90 1ilwA1 CYS 133 H 0.17 0.09 0.21 -0.55 8.50 8.41 1ilwA1 CYS 133 HA 0.20 0.04 0.31 -0.75 4.58 4.38 1ilwA1 CYS 133 HB2 -0.00 0.06 0.24 -0.04 2.97 3.22 1ilwA1 CYS 133 HB3 0.06 0.02 0.04 -0.04 2.97 3.05 1ilwA1 VAL 134 H 0.04 0.45 -0.28 -0.55 8.24 7.90 1ilwA1 VAL 134 HA 0.03 0.07 0.22 -0.75 4.13 3.70 1ilwA1 VAL 134 HB 0.00 -0.04 -0.27 -0.04 2.12 1.77 1ilwA1 VAL 134 HG13 0.01 0.02 -0.35 -0.04 0.97 0.60 1ilwA1 VAL 134 HG23 -0.00 0.04 -0.58 -0.04 0.95 0.36 1ilwA1 ARG 135 H 0.02 0.34 -0.26 -0.55 8.46 8.00 1ilwA1 ARG 135 HA 0.01 0.04 0.39 -0.75 4.34 4.03 1ilwA1 ARG 135 HB2 -0.02 0.04 0.04 -0.04 1.90 1.92 1ilwA1 ARG 135 HB3 -0.02 0.05 -0.05 -0.04 1.80 1.74 1ilwA1 ARG 135 HG2 -0.00 -0.06 -0.37 -0.04 1.67 1.20 1ilwA1 ARG 135 HG3 -0.02 0.02 -0.05 -0.04 1.67 1.58 1ilwA1 ARG 135 HD2 -0.06 0.03 -0.04 -0.04 3.22 3.11 1ilwA1 ARG 135 HD3 -0.02 0.01 -0.14 -0.04 3.22 3.03 1ilwA1 ALA 136 H 0.07 0.50 -0.23 -0.55 8.40 8.20 1ilwA1 ALA 136 HA 0.06 0.08 0.37 -0.75 4.34 4.09 1ilwA1 ALA 136 HB3 0.14 0.00 -0.03 -0.04 1.41 1.48 1ilwA1 THR 137 H 0.12 0.71 -0.15 -0.55 8.28 8.40 1ilwA1 THR 137 HA 0.29 -0.14 0.48 -0.75 4.39 4.27 1ilwA1 THR 137 HB 0.10 0.22 0.11 -0.04 4.32 4.70 1ilwA1 THR 137 HG23 0.15 -0.00 -0.13 -0.04 1.22 1.20 1ilwA1 ALA 138 H 0.07 0.63 -0.19 -0.55 8.40 8.36 1ilwA1 ALA 138 HA 0.06 0.02 0.34 -0.75 4.34 4.01 1ilwA1 ALA 138 HB3 0.01 0.01 0.01 -0.04 1.41 1.41 1ilwA1 LEU 139 H 0.02 0.75 -0.11 -0.55 8.37 8.49 1ilwA1 LEU 139 HA -0.02 0.07 0.42 -0.75 4.35 4.06 1ilwA1 LEU 139 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 1ilwA1 LEU 139 HB3 -0.02 -0.04 -0.03 -0.04 1.64 1.51 1ilwA1 LEU 139 HG -0.01 0.09 0.01 -0.04 1.64 1.69 1ilwA1 LEU 139 HD13 -0.01 -0.03 -0.08 -0.04 0.93 0.77 1ilwA1 LEU 139 HD23 -0.02 0.00 -0.04 -0.04 0.89 0.78 1ilwA1 ASP 140 H 0.01 0.46 -0.25 -0.55 8.40 8.08 1ilwA1 ASP 140 HA -0.14 0.06 0.54 -0.75 4.63 4.33 1ilwA1 ASP 140 HB2 0.08 0.05 0.14 -0.04 2.71 2.94 1ilwA1 ASP 140 HB3 -0.34 -0.06 -0.06 -0.04 2.70 2.20 1ilwA1 ALA 141 H -0.09 0.55 -0.17 -0.55 8.40 8.14 1ilwA1 ALA 141 HA -0.23 -0.03 0.38 -0.75 4.34 3.70 1ilwA1 ALA 141 HB3 0.13 0.03 -0.00 -0.04 1.41 1.52 1ilwA1 LEU 142 H -0.03 0.46 -0.22 -0.55 8.37 8.04 1ilwA1 LEU 142 HA -0.00 0.19 0.42 -0.75 4.35 4.21 1ilwA1 LEU 142 HB2 -0.03 0.02 0.07 -0.04 1.64 1.65 1ilwA1 LEU 142 HB3 -0.05 0.13 0.08 -0.04 1.64 1.75 1ilwA1 LEU 142 HG -0.05 -0.01 -0.08 -0.04 1.64 1.46 1ilwA1 LEU 142 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.80 1ilwA1 LEU 142 HD23 -0.04 0.07 -0.10 -0.04 0.89 0.78 1ilwA1 LYS 143 H -0.13 0.37 -0.16 -0.55 8.42 7.95 1ilwA1 LYS 143 HA -0.14 0.02 0.41 -0.75 4.32 3.85 1ilwA1 LYS 143 HB2 -0.28 0.07 0.24 -0.04 1.87 1.85 1ilwA1 LYS 143 HB3 -0.50 -0.04 -0.04 -0.04 1.79 1.17 1ilwA1 LYS 143 HG2 -0.15 -0.02 0.05 -0.04 1.46 1.30 1ilwA1 LYS 143 HG3 -0.12 0.05 0.06 -0.04 1.46 1.41 1ilwA1 LYS 143 HD2 -0.12 -0.03 -0.00 -0.04 1.69 1.50 1ilwA1 LYS 143 HD3 -0.09 -0.04 -0.02 -0.04 1.68 1.48 1ilwA1 LYS 143 HE2 -0.28 0.06 0.08 -0.04 2.99 2.80 1ilwA1 LYS 143 HE3 -0.41 0.02 -0.02 -0.04 2.99 2.55 1ilwA1 HIS 144 H -0.14 0.40 -0.26 -0.55 8.41 7.86 1ilwA1 HIS 144 HA -0.12 0.03 0.35 -0.75 4.63 4.13 1ilwA1 HIS 144 HB2 0.01 0.10 0.07 -0.04 3.26 3.41 1ilwA1 HIS 144 HB3 -0.15 -0.03 0.13 -0.04 3.20 3.11 1ilwA1 HIS 144 HD2 -0.02 0.04 -0.00 -0.04 6.97 6.94 1ilwA1 HIS 144 HE1 -0.00 -0.10 -0.04 -0.04 7.75 7.57 1ilwA1 GLY 145 H -0.10 0.47 -0.66 -0.55 8.43 7.60 1ilwA1 GLY 145 HA2 -0.10 0.04 0.27 -0.51 4.01 3.71 1ilwA1 GLY 145 HA3 -0.17 -0.00 0.45 -0.51 4.01 3.78 1ilwA1 PHE 146 H -0.00 0.29 -0.17 -0.55 8.34 7.90 1ilwA1 PHE 146 HA 0.03 0.20 0.63 -0.75 4.62 4.72 1ilwA1 PHE 146 HB2 0.02 -0.06 -0.20 -0.04 3.15 2.88 1ilwA1 PHE 146 HB3 0.05 -0.04 -0.18 -0.04 3.06 2.85 1ilwA1 PHE 146 HD2 0.05 0.11 -0.16 -0.04 7.28 7.24 1ilwA1 PHE 146 HE2 0.10 0.02 -0.14 -0.04 7.38 7.31 1ilwA1 PHE 146 HZ 0.08 -0.03 -0.03 -0.04 7.32 7.30 1ilwA1 GLU 147 H 0.17 0.57 0.36 -0.55 8.60 9.15 1ilwA1 GLU 147 HA -0.03 0.09 0.69 -0.75 4.29 4.28 1ilwA1 GLU 147 HB2 0.08 0.09 0.20 -0.04 2.09 2.42 1ilwA1 GLU 147 HB3 0.15 -0.11 0.23 -0.04 1.99 2.22 1ilwA1 GLU 147 HG2 -0.16 -0.02 -0.08 -0.04 2.34 2.04 1ilwA1 GLU 147 HG3 -0.04 0.03 0.06 -0.04 2.34 2.36 1ilwA1 VAL 148 H -0.18 0.25 0.17 -0.55 8.24 7.93 1ilwA1 VAL 148 HA -0.07 0.27 1.06 -0.75 4.13 4.64 1ilwA1 VAL 148 HB -0.09 -0.04 0.02 -0.04 2.12 1.96 1ilwA1 VAL 148 HG13 -0.02 -0.00 -0.09 -0.04 0.97 0.82 1ilwA1 VAL 148 HG23 0.03 0.05 -0.33 -0.04 0.95 0.66 1ilwA1 TYR 149 H -0.08 0.70 0.44 -0.55 8.29 8.79 1ilwA1 TYR 149 HA -0.08 0.26 1.08 -0.75 4.56 5.07 1ilwA1 TYR 149 HB2 -0.71 -0.04 0.07 -0.04 3.06 2.34 1ilwA1 TYR 149 HB3 -0.01 -0.04 -0.01 -0.04 2.98 2.88 1ilwA1 TYR 149 HD2 -0.31 0.06 -0.15 -0.04 7.15 6.70 1ilwA1 TYR 149 HE2 -0.04 0.00 -0.12 -0.04 6.85 6.65 1ilwA1 LEU 150 H 0.09 0.95 0.46 -0.55 8.37 9.33 1ilwA1 LEU 150 HA 0.03 0.15 0.98 -0.75 4.35 4.75 1ilwA1 LEU 150 HB2 0.01 0.02 -0.15 -0.04 1.64 1.48 1ilwA1 LEU 150 HB3 0.03 -0.06 0.06 -0.04 1.64 1.63 1ilwA1 LEU 150 HG 0.01 -0.02 -0.15 -0.04 1.64 1.43 1ilwA1 LEU 150 HD13 0.01 -0.01 -0.41 -0.04 0.93 0.49 1ilwA1 LEU 150 HD23 0.00 0.03 -0.10 -0.04 0.89 0.78 1ilwA1 LEU 151 H -0.02 0.77 0.25 -0.55 8.37 8.82 1ilwA1 LEU 151 HA -0.02 0.33 0.76 -0.75 4.35 4.66 1ilwA1 LEU 151 HB2 -0.21 0.05 0.16 -0.04 1.64 1.60 1ilwA1 LEU 151 HB3 -0.45 -0.08 0.05 -0.04 1.64 1.12 1ilwA1 LEU 151 HG -0.05 0.00 -0.18 -0.04 1.64 1.37 1ilwA1 LEU 151 HD13 -0.81 0.00 -0.17 -0.04 0.93 -0.09 1ilwA1 LEU 151 HD23 -0.26 0.01 -0.17 -0.04 0.89 0.43 1ilwA1 ARG 152 H 0.05 0.68 0.32 -0.55 8.46 8.96 1ilwA1 ARG 152 HA 0.03 0.02 0.19 -0.75 4.34 3.83 1ilwA1 ARG 152 HB2 0.06 0.09 -0.01 -0.04 1.90 2.00 1ilwA1 ARG 152 HB3 0.05 -0.03 -0.05 -0.04 1.80 1.73 1ilwA1 ARG 152 HG2 0.03 -0.01 -0.07 -0.04 1.67 1.58 1ilwA1 ARG 152 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.63 1ilwA1 ARG 152 HD2 0.03 0.01 -0.06 -0.04 3.22 3.17 1ilwA1 ARG 152 HD3 0.05 0.02 -0.10 -0.04 3.22 3.15 1ilwA1 ASP 153 H 0.07 0.11 -0.15 -0.55 8.40 7.88 1ilwA1 ASP 153 HA 0.04 0.18 0.63 -0.75 4.63 4.73 1ilwA1 ASP 153 HB2 0.04 0.03 0.18 -0.04 2.71 2.91 1ilwA1 ASP 153 HB3 0.05 -0.01 0.05 -0.04 2.70 2.75 1ilwA1 ALA 154 H 0.05 0.51 -0.41 -0.55 8.40 7.99 1ilwA1 ALA 154 HA 0.07 0.22 0.92 -0.75 4.34 4.80 1ilwA1 ALA 154 HB3 0.13 -0.01 0.03 -0.04 1.41 1.52 1ilwA1 VAL 155 H 0.02 0.31 0.00 -0.55 8.24 8.03 1ilwA1 VAL 155 HA 0.01 0.34 0.99 -0.75 4.13 4.72 1ilwA1 VAL 155 HB 0.00 -0.15 0.01 -0.04 2.12 1.93 1ilwA1 VAL 155 HG13 -0.00 0.03 -0.15 -0.04 0.97 0.80 1ilwA1 VAL 155 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 1ilwA1 LYS 156 H 0.00 0.40 0.32 -0.55 8.42 8.59 1ilwA1 LYS 156 HA 0.01 0.10 0.64 -0.75 4.32 4.31 1ilwA1 LYS 156 HB2 0.02 0.10 -0.22 -0.04 1.87 1.73 1ilwA1 LYS 156 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.73 1ilwA1 LYS 156 HG2 0.02 0.04 -0.16 -0.04 1.46 1.32 1ilwA1 LYS 156 HG3 0.01 -0.13 0.12 -0.04 1.46 1.42 1ilwA1 LYS 156 HD2 0.02 -0.05 -0.10 -0.04 1.69 1.52 1ilwA1 LYS 156 HD3 0.02 0.17 -0.13 -0.04 1.68 1.70 1ilwA1 LYS 156 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1ilwA1 LYS 156 HE3 0.01 0.01 0.10 -0.04 2.99 3.07 1ilwA1 GLY 157 H 0.00 0.26 0.14 -0.55 8.43 8.29 1ilwA1 GLY 157 HA2 0.00 0.03 0.95 -0.51 4.01 4.48 1ilwA1 GLY 157 HA3 -0.01 -0.08 0.33 -0.51 4.01 3.74 1ilwA1 ILE 158 H 0.02 -0.01 0.16 -0.55 8.25 7.86 1ilwA1 ILE 158 HA 0.04 0.26 0.67 -0.75 4.18 4.39 1ilwA1 ILE 158 HB 0.11 -0.10 0.15 -0.04 1.89 2.01 1ilwA1 ILE 158 HG12 0.05 0.19 0.02 -0.04 1.49 1.71 1ilwA1 ILE 158 HG13 0.07 -0.21 -0.02 -0.04 1.21 1.01 1ilwA1 ILE 158 HG23 0.10 0.04 -0.04 -0.04 0.93 0.99 1ilwA1 ILE 158 HD13 0.20 0.02 -0.01 -0.04 0.88 1.04 1ilwA1 LYS 159 H 0.01 0.01 0.12 -0.55 8.42 8.01 1ilwA1 LYS 159 HA 0.02 0.40 0.91 -0.75 4.32 4.90 1ilwA1 LYS 159 HB2 0.01 -0.13 0.03 -0.04 1.87 1.75 1ilwA1 LYS 159 HB3 0.03 0.19 0.12 -0.04 1.79 2.09 1ilwA1 LYS 159 HG2 0.05 -0.08 -0.04 -0.04 1.46 1.35 1ilwA1 LYS 159 HG3 0.01 -0.11 0.10 -0.04 1.46 1.42 1ilwA1 LYS 159 HD2 0.04 0.02 0.01 -0.04 1.69 1.71 1ilwA1 LYS 159 HD3 0.04 0.06 0.01 -0.04 1.68 1.74 1ilwA1 LYS 159 HE2 0.08 0.08 -0.03 -0.04 2.99 3.07 1ilwA1 LYS 159 HE3 0.11 -0.07 -0.05 -0.04 2.99 2.93 1ilwA1 PRO 160 HA -0.00 0.06 0.29 -0.51 4.44 4.28 1ilwA1 PRO 160 HB2 0.00 0.04 0.04 -0.04 2.28 2.33 1ilwA1 PRO 160 HB3 0.00 0.10 0.07 -0.04 2.02 2.15 1ilwA1 PRO 160 HG2 0.01 0.10 0.10 -0.04 2.03 2.20 1ilwA1 PRO 160 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 1ilwA1 PRO 160 HD2 0.01 0.15 0.24 -0.04 3.68 4.04 1ilwA1 PRO 160 HD3 0.01 0.30 0.14 -0.04 3.65 4.06 1ilwA1 GLU 161 H -0.00 0.16 -0.25 -0.55 8.60 7.97 1ilwA1 GLU 161 HA -0.01 0.13 0.43 -0.75 4.29 4.08 1ilwA1 GLU 161 HB2 -0.00 0.04 -0.01 -0.04 2.09 2.07 1ilwA1 GLU 161 HB3 -0.00 0.07 0.08 -0.04 1.99 2.10 1ilwA1 GLU 161 HG2 0.00 -0.13 0.06 -0.04 2.34 2.24 1ilwA1 GLU 161 HG3 0.00 0.07 0.02 -0.04 2.34 2.40 1ilwA1 ASP 162 H -0.02 0.28 -0.10 -0.55 8.40 8.02 1ilwA1 ASP 162 HA -0.05 0.14 0.53 -0.75 4.63 4.50 1ilwA1 ASP 162 HB2 -0.04 0.08 0.23 -0.04 2.71 2.94 1ilwA1 ASP 162 HB3 -0.11 -0.03 0.02 -0.04 2.70 2.53 1ilwA1 GLU 163 H -0.03 0.45 -0.05 -0.55 8.60 8.43 1ilwA1 GLU 163 HA -0.04 -0.07 0.39 -0.75 4.29 3.82 1ilwA1 GLU 163 HB2 -0.01 0.05 0.07 -0.04 2.09 2.15 1ilwA1 GLU 163 HB3 -0.01 0.12 -0.07 -0.04 1.99 1.99 1ilwA1 GLU 163 HG2 -0.01 0.02 -0.04 -0.04 2.34 2.27 1ilwA1 GLU 163 HG3 -0.02 -0.21 -0.06 -0.04 2.34 2.00 1ilwA1 GLU 164 H -0.01 0.70 -0.03 -0.55 8.60 8.70 1ilwA1 GLU 164 HA -0.01 0.03 0.31 -0.75 4.29 3.86 1ilwA1 GLU 164 HB2 -0.01 0.07 0.07 -0.04 2.09 2.18 1ilwA1 GLU 164 HB3 -0.01 0.00 0.03 -0.04 1.99 1.97 1ilwA1 GLU 164 HG2 -0.00 -0.03 0.04 -0.04 2.34 2.31 1ilwA1 GLU 164 HG3 -0.01 0.40 0.20 -0.04 2.34 2.90 1ilwA1 ARG 165 H -0.02 0.38 -0.29 -0.55 8.46 7.98 1ilwA1 ARG 165 HA -0.02 0.03 0.42 -0.75 4.34 4.02 1ilwA1 ARG 165 HB2 -0.03 0.07 0.27 -0.04 1.90 2.16 1ilwA1 ARG 165 HB3 -0.04 0.01 0.00 -0.04 1.80 1.73 1ilwA1 ARG 165 HG2 -0.02 -0.04 0.04 -0.04 1.67 1.61 1ilwA1 ARG 165 HG3 -0.02 -0.02 0.04 -0.04 1.67 1.64 1ilwA1 ARG 165 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.16 1ilwA1 ARG 165 HD3 -0.02 0.15 0.14 -0.04 3.22 3.45 1ilwA1 ALA 166 H -0.04 0.57 -0.11 -0.55 8.40 8.27 1ilwA1 ALA 166 HA -0.04 0.03 0.42 -0.75 4.34 3.99 1ilwA1 ALA 166 HB3 -0.06 0.02 0.02 -0.04 1.41 1.34 1ilwA1 LEU 167 H -0.02 0.56 -0.16 -0.55 8.37 8.20 1ilwA1 LEU 167 HA -0.01 0.01 0.38 -0.75 4.35 3.98 1ilwA1 LEU 167 HB2 -0.01 0.10 0.14 -0.04 1.64 1.83 1ilwA1 LEU 167 HB3 -0.00 0.00 -0.05 -0.04 1.64 1.55 1ilwA1 LEU 167 HG 0.00 0.01 -0.05 -0.04 1.64 1.56 1ilwA1 LEU 167 HD13 0.00 -0.01 -0.11 -0.04 0.93 0.77 1ilwA1 LEU 167 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.67 1ilwA1 GLU 168 H -0.01 0.69 -0.01 -0.55 8.60 8.72 1ilwA1 GLU 168 HA -0.01 0.00 0.45 -0.75 4.29 3.98 1ilwA1 GLU 168 HB2 -0.01 0.10 0.16 -0.04 2.09 2.30 1ilwA1 GLU 168 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 1ilwA1 GLU 168 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.28 1ilwA1 GLU 168 HG3 -0.01 0.15 0.11 -0.04 2.34 2.54 1ilwA1 GLU 169 H -0.02 0.70 -0.09 -0.55 8.60 8.64 1ilwA1 GLU 169 HA -0.02 0.00 0.32 -0.75 4.29 3.84 1ilwA1 GLU 169 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.10 1ilwA1 GLU 169 HB3 -0.02 0.03 0.15 -0.04 1.99 2.11 1ilwA1 GLU 169 HG2 -0.02 0.02 -0.30 -0.04 2.34 2.00 1ilwA1 GLU 169 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1ilwA1 MET 170 H -0.02 0.60 -0.20 -0.55 8.47 8.31 1ilwA1 MET 170 HA -0.02 -0.01 0.36 -0.75 4.52 4.10 1ilwA1 MET 170 HB2 -0.02 0.13 0.17 -0.04 2.15 2.39 1ilwA1 MET 170 HB3 -0.02 -0.05 -0.07 -0.04 2.03 1.85 1ilwA1 MET 170 HG2 -0.02 -0.03 -0.01 -0.04 2.63 2.53 1ilwA1 MET 170 HG3 -0.02 0.07 0.04 -0.04 2.56 2.60 1ilwA1 MET 170 HE3 -0.01 -0.02 -0.28 -0.04 2.10 1.75 1ilwA1 LYS 171 H -0.02 0.56 -0.09 -0.55 8.42 8.32 1ilwA1 LYS 171 HA -0.03 0.28 0.56 -0.75 4.32 4.38 1ilwA1 LYS 171 HB2 -0.01 0.03 0.17 -0.04 1.87 2.02 1ilwA1 LYS 171 HB3 -0.01 0.04 0.15 -0.04 1.79 1.94 1ilwA1 LYS 171 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1ilwA1 LYS 171 HG3 -0.00 -0.02 0.11 -0.04 1.46 1.50 1ilwA1 LYS 171 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1ilwA1 LYS 171 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.60 1ilwA1 LYS 171 HE2 0.01 -0.02 0.06 -0.04 2.99 3.00 1ilwA1 LYS 171 HE3 0.01 -0.03 0.00 -0.04 2.99 2.93 1ilwA1 SER 172 H -0.02 0.65 -0.04 -0.55 8.46 8.51 1ilwA1 SER 172 HA -0.02 -0.01 0.45 -0.75 4.49 4.16 1ilwA1 SER 172 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.92 1ilwA1 SER 172 HB3 -0.01 -0.05 0.11 -0.04 3.93 3.94 1ilwA1 ARG 173 H -0.03 0.32 -0.59 -0.55 8.46 7.60 1ilwA1 ARG 173 HA -0.03 0.13 0.73 -0.75 4.34 4.41 1ilwA1 ARG 173 HB2 -0.03 0.02 0.08 -0.04 1.90 1.93 1ilwA1 ARG 173 HB3 -0.03 -0.06 0.11 -0.04 1.80 1.77 1ilwA1 ARG 173 HG2 -0.02 -0.08 -0.17 -0.04 1.67 1.36 1ilwA1 ARG 173 HG3 -0.02 0.09 -0.04 -0.04 1.67 1.65 1ilwA1 ARG 173 HD2 -0.02 -0.01 -0.03 -0.04 3.22 3.12 1ilwA1 ARG 173 HD3 -0.02 -0.08 -0.04 -0.04 3.22 3.04 1ilwA1 GLY 174 H -0.04 0.32 -0.06 -0.55 8.43 8.11 1ilwA1 GLY 174 HA2 -0.05 -0.02 0.26 -0.51 4.01 3.70 1ilwA1 GLY 174 HA3 -0.06 0.18 0.93 -0.51 4.01 4.56 1ilwA1 ILE 175 H -0.05 0.43 0.16 -0.55 8.25 8.24 1ilwA1 ILE 175 HA -0.13 0.17 0.59 -0.75 4.18 4.07 1ilwA1 ILE 175 HB -0.04 -0.04 -0.24 -0.04 1.89 1.53 1ilwA1 ILE 175 HG12 -0.05 0.04 -0.10 -0.04 1.49 1.34 1ilwA1 ILE 175 HG13 -0.03 -0.11 -0.12 -0.04 1.21 0.91 1ilwA1 ILE 175 HG23 -0.04 -0.03 -0.39 -0.04 0.93 0.42 1ilwA1 ILE 175 HD13 -0.04 0.02 -0.20 -0.04 0.88 0.62 1ilwA1 LYS 176 H -0.27 0.66 0.40 -0.55 8.42 8.65 1ilwA1 LYS 176 HA -0.05 0.08 0.65 -0.75 4.32 4.25 1ilwA1 LYS 176 HB2 -0.57 0.01 0.22 -0.04 1.87 1.49 1ilwA1 LYS 176 HB3 0.04 -0.04 -0.01 -0.04 1.79 1.74 1ilwA1 LYS 176 HG2 -0.11 -0.05 0.01 -0.04 1.46 1.26 1ilwA1 LYS 176 HG3 -0.11 0.02 -0.04 -0.04 1.46 1.29 1ilwA1 LYS 176 HD2 -0.30 0.23 0.23 -0.04 1.69 1.81 1ilwA1 LYS 176 HD3 -0.82 -0.04 0.06 -0.04 1.68 0.83 1ilwA1 LYS 176 HE2 -0.15 -0.08 0.02 -0.04 2.99 2.73 1ilwA1 LYS 176 HE3 -0.11 -0.03 0.01 -0.04 2.99 2.82 1ilwA1 ILE 177 H 0.03 0.20 0.21 -0.55 8.25 8.15 1ilwA1 ILE 177 HA 0.08 0.16 1.19 -0.75 4.18 4.86 1ilwA1 ILE 177 HB 0.04 -0.01 0.19 -0.04 1.89 2.06 1ilwA1 ILE 177 HG12 0.02 -0.02 -0.16 -0.04 1.49 1.28 1ilwA1 ILE 177 HG13 0.01 0.13 -0.10 -0.04 1.21 1.20 1ilwA1 ILE 177 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.85 1ilwA1 ILE 177 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 1ilwA1 VAL 178 H 0.16 0.68 0.38 -0.55 8.24 8.91 1ilwA1 VAL 178 HA 0.15 0.20 0.91 -0.75 4.13 4.63 1ilwA1 VAL 178 HB 0.30 0.00 0.07 -0.04 2.12 2.44 1ilwA1 VAL 178 HG13 0.23 -0.00 -0.27 -0.04 0.97 0.88 1ilwA1 VAL 178 HG23 0.40 -0.01 -0.20 -0.04 0.95 1.10 1ilwA1 GLN 179 H 0.22 0.37 0.23 -0.55 8.47 8.74 1ilwA1 GLN 179 HA 0.08 0.07 0.53 -0.75 4.36 4.29 1ilwA1 GLN 179 HB2 0.12 0.05 0.11 -0.04 2.15 2.39 1ilwA1 GLN 179 HB3 0.10 -0.09 -0.01 -0.04 2.02 1.98 1ilwA1 GLN 179 HG2 0.11 -0.02 -0.03 -0.04 2.40 2.42 1ilwA1 GLN 179 HG3 0.10 0.05 -0.19 -0.04 2.39 2.32 1ilwA1 GLN 179 HE21 0.04 0.02 -0.03 -0.04 6.97 6.95 1ilwA1 GLN 179 HE22 0.05 0.04 -0.05 -0.04 7.69 7.69 1ilwA1 PHE 180 H 0.02 0.40 0.02 -0.55 8.34 8.22 1ilwA1 PHE 180 HA 0.07 0.13 0.23 -0.75 4.62 4.29 1ilwA1 PHE 180 HB2 0.03 0.04 0.05 -0.04 3.15 3.23 1ilwA1 PHE 180 HB3 0.06 0.24 -0.01 -0.04 3.06 3.31 1ilwA1 PHE 180 HD2 0.07 0.00 -0.29 -0.04 7.28 7.02 1ilwA1 PHE 180 HE2 -0.04 0.02 -0.14 -0.04 7.38 7.18 1ilwA1 PHE 180 HZ -0.24 0.03 -0.12 -0.04 7.32 6.95