============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 2 0.840 99.870 41.465 56.140 -99.200 -91.000 PHE 16 1.000 80.523 39.188 35.495 -99.200 -91.000 TYR 18 0.840 73.309 42.822 30.986 -99.200 -91.000 HIS 40 0.900 77.541 39.657 51.141 -99.200 -91.000 TYR 48 0.840 96.070 51.074 61.581 -99.200 -91.000 HIS 65 0.900 96.094 41.543 37.528 -99.200 -91.000 HIS 68 0.900 86.105 43.950 33.588 -99.200 -91.000 HIS 70 0.900 81.536 43.884 33.239 -99.200 -91.000 TYR 81 0.840 84.813 55.440 43.255 -99.200 -91.000 TYR 82 0.840 83.118 49.917 49.400 -99.200 -91.000 HIS 93 0.900 84.066 47.842 57.455 -99.200 -91.000 PHE 95 1.000 84.632 45.439 52.204 -99.200 -91.000 PHE 123 1.000 97.144 46.221 41.146 -99.200 -91.000 HIS 124 0.900 99.613 56.290 38.620 -99.200 -91.000 TYR 134 0.840 89.677 47.277 29.073 -99.200 -91.000 PHE 143 1.000 89.079 43.993 48.837 -99.200 -91.000 HIS 163 0.900 91.868 33.139 44.889 -99.200 -91.000 PHE 166 1.000 86.601 32.885 36.009 -99.200 -91.000 PHE 195 1.000 68.813 10.502 22.884 -99.200 -91.000 TYR 209 0.840 88.338 12.922 30.905 -99.200 -91.000 PHE 210 1.000 81.655 8.089 29.975 -99.200 -91.000 TRP 215 1.040 88.522 3.524 30.693 -99.200 -91.000 TRP6 215 1.020 86.320 4.366 30.875 -99.200 -91.000 PHE 221 1.000 79.629 14.806 21.739 -99.200 -91.000 HIS 227 0.900 67.520 19.716 19.829 -99.200 -91.000 PHE 234 1.000 77.380 10.611 26.332 -99.200 -91.000 TYR 239 0.840 86.958 -0.413 32.530 -99.200 -91.000 PHE 268 1.000 78.055 4.253 31.449 -99.200 -91.000 TYR 270 0.840 81.899 1.869 31.245 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1le9A1 ALA 19 HA -0.01 -0.13 0.14 -0.75 4.34 3.59 1le9A1 ALA 19 HB3 -0.08 -0.01 0.06 -0.04 1.41 1.34 1le9A1 TYR 20 H 0.08 0.00 0.05 -0.55 8.29 7.88 1le9A1 TYR 20 HA -0.01 -0.05 0.39 -0.75 4.56 4.14 1le9A1 TYR 20 HB2 0.00 -0.11 -0.12 -0.04 3.06 2.79 1le9A1 TYR 20 HB3 0.01 0.44 0.41 -0.04 2.98 3.80 1le9A1 TYR 20 HD2 0.01 0.10 0.05 -0.04 7.15 7.27 1le9A1 TYR 20 HE2 0.01 -0.03 -0.01 -0.04 6.85 6.77 1le9A1 VAL 21 H -0.42 0.20 0.17 -0.55 8.24 7.65 1le9A1 VAL 21 HA -0.42 0.13 0.39 -0.75 4.13 3.47 1le9A1 VAL 21 HB -0.10 0.23 -0.33 -0.04 2.12 1.88 1le9A1 VAL 21 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.63 1le9A1 VAL 21 HG23 -0.14 -0.04 -0.21 -0.04 0.95 0.51 1le9A1 GLU 22 H -0.24 0.36 0.15 -0.55 8.60 8.32 1le9A1 GLU 22 HA -0.10 0.11 0.61 -0.75 4.29 4.15 1le9A1 GLU 22 HB2 -0.05 0.03 0.08 -0.04 2.09 2.11 1le9A1 GLU 22 HB3 -0.21 0.05 -0.20 -0.04 1.99 1.58 1le9A1 GLU 22 HG2 -0.10 -0.08 -0.03 -0.04 2.34 2.09 1le9A1 GLU 22 HG3 -0.03 0.03 -0.10 -0.04 2.34 2.20 1le9A1 ILE 23 H -0.04 0.19 0.08 -0.55 8.25 7.93 1le9A1 ILE 23 HA -0.11 0.01 0.54 -0.75 4.18 3.88 1le9A1 ILE 23 HB 0.01 0.02 0.08 -0.04 1.89 1.97 1le9A1 ILE 23 HG12 -0.09 -0.02 -0.12 -0.04 1.49 1.22 1le9A1 ILE 23 HG13 0.04 -0.00 -0.06 -0.04 1.21 1.15 1le9A1 ILE 23 HG23 0.05 -0.02 -0.43 -0.04 0.93 0.49 1le9A1 ILE 23 HD13 0.33 0.04 -0.07 -0.04 0.88 1.14 1le9A1 ILE 24 H -0.05 0.43 0.43 -0.55 8.25 8.51 1le9A1 ILE 24 HA -0.01 0.11 0.62 -0.75 4.18 4.16 1le9A1 ILE 24 HB -0.04 -0.03 0.15 -0.04 1.89 1.93 1le9A1 ILE 24 HG12 -0.00 -0.01 -0.01 -0.04 1.49 1.43 1le9A1 ILE 24 HG13 -0.01 0.02 0.07 -0.04 1.21 1.25 1le9A1 ILE 24 HG23 -0.02 0.04 -0.02 -0.04 0.93 0.90 1le9A1 ILE 24 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 1le9A1 GLU 25 H 0.01 0.16 0.10 -0.55 8.60 8.33 1le9A1 GLU 25 HA 0.04 0.19 0.93 -0.75 4.29 4.70 1le9A1 GLU 25 HB2 0.02 -0.06 0.16 -0.04 2.09 2.18 1le9A1 GLU 25 HB3 0.05 -0.00 -0.00 -0.04 1.99 1.99 1le9A1 GLU 25 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 1le9A1 GLU 25 HG3 0.03 0.05 -0.09 -0.04 2.34 2.29 1le9A1 GLN 26 H 0.09 0.20 0.01 -0.55 8.47 8.22 1le9A1 GLN 26 HA 0.12 0.03 0.38 -0.75 4.36 4.14 1le9A1 GLN 26 HB2 0.37 0.03 0.09 -0.04 2.15 2.60 1le9A1 GLN 26 HB3 0.23 -0.02 0.12 -0.04 2.02 2.31 1le9A1 GLN 26 HG2 0.10 -0.12 0.14 -0.04 2.40 2.48 1le9A1 GLN 26 HG3 0.11 0.18 0.04 -0.04 2.39 2.69 1le9A1 GLN 26 HE21 -0.17 -0.06 -0.01 -0.04 6.97 6.69 1le9A1 GLN 26 HE22 0.05 0.28 -0.07 -0.04 7.69 7.91 1le9A1 PRO 27 HA 0.05 0.04 0.38 -0.51 4.44 4.40 1le9A1 PRO 27 HB2 0.06 0.20 -0.03 -0.04 2.28 2.47 1le9A1 PRO 27 HB3 0.02 -0.01 0.11 -0.04 2.02 2.10 1le9A1 PRO 27 HG2 0.06 -0.01 0.07 -0.04 2.03 2.12 1le9A1 PRO 27 HG3 0.09 -0.00 0.11 -0.04 2.03 2.18 1le9A1 PRO 27 HD2 0.11 0.02 0.20 -0.04 3.68 3.97 1le9A1 PRO 27 HD3 0.13 0.10 0.25 -0.04 3.65 4.09 1le9A1 LYS 28 H 0.03 0.23 0.16 -0.55 8.42 8.29 1le9A1 LYS 28 HA 0.05 0.07 0.33 -0.75 4.32 4.01 1le9A1 LYS 28 HB2 0.02 0.12 0.02 -0.04 1.87 1.99 1le9A1 LYS 28 HB3 0.04 -0.07 0.05 -0.04 1.79 1.77 1le9A1 LYS 28 HG2 0.06 -0.11 -0.21 -0.04 1.46 1.17 1le9A1 LYS 28 HG3 0.04 -0.01 -0.01 -0.04 1.46 1.44 1le9A1 LYS 28 HD2 0.02 -0.06 -0.04 -0.04 1.69 1.56 1le9A1 LYS 28 HD3 0.03 -0.05 -0.11 -0.04 1.68 1.51 1le9A1 LYS 28 HE2 0.01 -0.11 -0.09 -0.04 2.99 2.76 1le9A1 LYS 28 HE3 0.02 0.07 -0.07 -0.04 2.99 2.97 1le9A1 GLN 29 H 0.07 0.04 0.04 -0.55 8.47 8.07 1le9A1 GLN 29 HA 0.22 0.42 0.66 -0.75 4.36 4.90 1le9A1 GLN 29 HB2 0.05 0.07 0.08 -0.04 2.15 2.31 1le9A1 GLN 29 HB3 0.04 -0.04 0.19 -0.04 2.02 2.17 1le9A1 GLN 29 HG2 -0.02 0.01 0.07 -0.04 2.40 2.41 1le9A1 GLN 29 HG3 0.00 0.02 0.04 -0.04 2.39 2.41 1le9A1 GLN 29 HE21 0.06 -0.01 -0.00 -0.04 6.97 6.97 1le9A1 GLN 29 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.62 1le9A1 ARG 30 H 0.01 0.15 0.08 -0.55 8.46 8.15 1le9A1 ARG 30 HA 0.11 0.14 0.77 -0.75 4.34 4.61 1le9A1 ARG 30 HB2 -0.47 -0.01 0.02 -0.04 1.90 1.39 1le9A1 ARG 30 HB3 -0.14 -0.05 0.17 -0.04 1.80 1.73 1le9A1 ARG 30 HG2 -0.08 -0.13 -0.34 -0.04 1.67 1.07 1le9A1 ARG 30 HG3 -0.15 0.28 -0.06 -0.04 1.67 1.70 1le9A1 ARG 30 HD2 -0.21 -0.13 -0.08 -0.04 3.22 2.77 1le9A1 ARG 30 HD3 -0.14 0.28 -0.31 -0.04 3.22 3.00 1le9A1 GLY 31 H 0.12 0.25 0.11 -0.55 8.43 8.35 1le9A1 GLY 31 HA2 0.03 0.01 0.42 -0.51 4.01 3.97 1le9A1 GLY 31 HA3 0.04 0.02 0.29 -0.51 4.01 3.86 1le9A1 MET 32 H 0.10 0.12 0.08 -0.55 8.47 8.22 1le9A1 MET 32 HA 0.05 0.06 0.41 -0.75 4.52 4.29 1le9A1 MET 32 HB2 0.04 0.02 0.12 -0.04 2.15 2.29 1le9A1 MET 32 HB3 0.09 0.06 0.00 -0.04 2.03 2.14 1le9A1 MET 32 HG2 0.01 -0.14 0.15 -0.04 2.63 2.61 1le9A1 MET 32 HG3 0.00 -0.00 0.14 -0.04 2.56 2.65 1le9A1 MET 32 HE3 -0.12 0.02 0.12 -0.04 2.10 2.08 1le9A1 ARG 33 H 0.07 0.25 0.21 -0.55 8.46 8.43 1le9A1 ARG 33 HA 0.21 -0.29 1.11 -0.75 4.34 4.61 1le9A1 ARG 33 HB2 0.08 0.12 -0.06 -0.04 1.90 2.00 1le9A1 ARG 33 HB3 0.08 0.04 0.08 -0.04 1.80 1.96 1le9A1 ARG 33 HG2 0.12 0.13 -0.14 -0.04 1.67 1.74 1le9A1 ARG 33 HG3 0.10 -0.34 0.14 -0.04 1.67 1.53 1le9A1 ARG 33 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.19 1le9A1 ARG 33 HD3 0.06 0.06 -0.04 -0.04 3.22 3.25 1le9A1 PHE 34 H 0.45 -0.05 0.21 -0.55 8.34 8.39 1le9A1 PHE 34 HA -0.08 0.13 0.59 -0.75 4.62 4.51 1le9A1 PHE 34 HB2 -0.09 -0.13 0.23 -0.04 3.15 3.11 1le9A1 PHE 34 HB3 -0.29 0.08 0.08 -0.04 3.06 2.88 1le9A1 PHE 34 HD2 -0.27 -0.13 -0.06 -0.04 7.28 6.79 1le9A1 PHE 34 HE2 0.10 0.07 -0.52 -0.04 7.38 6.99 1le9A1 PHE 34 HZ -0.08 0.09 -0.40 -0.04 7.32 6.90 1le9A1 ARG 35 H -0.06 0.22 0.32 -0.55 8.46 8.39 1le9A1 ARG 35 HA 0.21 0.05 0.68 -0.75 4.34 4.53 1le9A1 ARG 35 HB2 0.01 0.03 -0.04 -0.04 1.90 1.86 1le9A1 ARG 35 HB3 0.07 -0.03 0.10 -0.04 1.80 1.90 1le9A1 ARG 35 HG2 -0.02 0.02 0.22 -0.04 1.67 1.85 1le9A1 ARG 35 HG3 0.00 0.12 0.09 -0.04 1.67 1.84 1le9A1 ARG 35 HD2 0.08 -0.09 -0.40 -0.04 3.22 2.77 1le9A1 ARG 35 HD3 0.03 0.00 0.03 -0.04 3.22 3.24 1le9A1 TYR 36 H 0.31 0.05 0.09 -0.55 8.29 8.19 1le9A1 TYR 36 HA -0.03 0.36 0.90 -0.75 4.56 5.04 1le9A1 TYR 36 HB2 -0.00 -0.15 -0.02 -0.04 3.06 2.84 1le9A1 TYR 36 HB3 -0.01 -0.20 0.15 -0.04 2.98 2.88 1le9A1 TYR 36 HD2 0.00 -0.12 -0.09 -0.04 7.15 6.91 1le9A1 TYR 36 HE2 0.02 0.00 -0.07 -0.04 6.85 6.75 1le9A1 LYS 37 H 0.16 0.12 0.10 -0.55 8.42 8.25 1le9A1 LYS 37 HA 0.04 0.15 0.43 -0.75 4.32 4.18 1le9A1 LYS 37 HB2 0.07 -0.05 0.20 -0.04 1.87 2.04 1le9A1 LYS 37 HB3 0.04 0.02 0.07 -0.04 1.79 1.88 1le9A1 LYS 37 HG2 0.02 0.04 0.01 -0.04 1.46 1.48 1le9A1 LYS 37 HG3 0.02 0.02 0.01 -0.04 1.46 1.46 1le9A1 LYS 37 HD2 0.01 0.04 0.00 -0.04 1.69 1.70 1le9A1 LYS 37 HD3 0.02 -0.02 0.03 -0.04 1.68 1.68 1le9A1 LYS 37 HE2 0.02 -0.05 0.01 -0.04 2.99 2.94 1le9A1 LYS 37 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1le9A1 CYS 38 H 0.06 0.04 0.07 -0.55 8.50 8.13 1le9A1 CYS 38 HA 0.01 0.05 0.29 -0.75 4.58 4.18 1le9A1 CYS 38 HB2 -0.02 0.04 0.03 -0.04 2.97 2.98 1le9A1 CYS 38 HB3 0.01 -0.03 0.12 -0.04 2.97 3.02 1le9A1 GLU 39 H 0.07 -0.25 -0.95 -0.55 8.60 6.92 1le9A1 GLU 39 HA -0.01 -0.04 0.25 -0.75 4.29 3.74 1le9A1 GLU 39 HB2 0.16 -0.07 -0.08 -0.04 2.09 2.07 1le9A1 GLU 39 HB3 0.08 0.20 -0.03 -0.04 1.99 2.21 1le9A1 GLU 39 HG2 -0.14 -0.01 -0.01 -0.04 2.34 2.14 1le9A1 GLU 39 HG3 0.27 -0.02 0.09 -0.04 2.34 2.64 1le9A1 GLY 40 H 0.01 -0.00 0.13 -0.55 8.43 8.02 1le9A1 GLY 40 HA2 0.01 -0.00 0.42 -0.51 4.01 3.92 1le9A1 GLY 40 HA3 0.01 -0.03 0.38 -0.51 4.01 3.86 1le9A1 ARG 41 H 0.01 0.05 0.24 -0.55 8.46 8.22 1le9A1 ARG 41 HA 0.01 0.14 0.61 -0.75 4.34 4.35 1le9A1 ARG 41 HB2 0.01 -0.06 0.02 -0.04 1.90 1.84 1le9A1 ARG 41 HB3 0.01 -0.08 0.09 -0.04 1.80 1.77 1le9A1 ARG 41 HG2 0.01 0.23 0.06 -0.04 1.67 1.93 1le9A1 ARG 41 HG3 0.01 0.04 0.09 -0.04 1.67 1.78 1le9A1 ARG 41 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 1le9A1 ARG 41 HD3 0.01 -0.07 -0.01 -0.04 3.22 3.11 1le9A1 SER 42 H 0.01 0.17 0.03 -0.55 8.46 8.12 1le9A1 SER 42 HA 0.01 0.03 0.20 -0.75 4.49 3.97 1le9A1 SER 42 HB2 0.01 -0.05 -0.09 -0.04 3.95 3.77 1le9A1 SER 42 HB3 0.01 0.16 -0.16 -0.04 3.93 3.89 1le9A1 ALA 43 H 0.01 0.03 -1.41 -0.55 8.40 6.49 1le9A1 ALA 43 HA 0.01 0.05 0.58 -0.75 4.34 4.23 1le9A1 ALA 43 HB3 0.01 0.07 -0.07 -0.04 1.41 1.38 1le9A1 GLY 44 H 0.02 0.21 0.10 -0.55 8.43 8.21 1le9A1 GLY 44 HA2 0.01 -0.02 0.26 -0.51 4.01 3.75 1le9A1 GLY 44 HA3 -0.00 0.13 0.73 -0.51 4.01 4.36 1le9A1 SER 45 H -0.03 0.33 0.21 -0.55 8.46 8.43 1le9A1 SER 45 HA -0.02 0.19 0.22 -0.75 4.49 4.11 1le9A1 SER 45 HB2 0.07 0.29 0.32 -0.04 3.95 4.59 1le9A1 SER 45 HB3 -0.01 -0.07 -0.25 -0.04 3.93 3.56 1le9A1 ILE 46 H -0.27 0.08 0.17 -0.55 8.25 7.69 1le9A1 ILE 46 HA -0.14 0.22 1.03 -0.75 4.18 4.55 1le9A1 ILE 46 HB -0.16 -0.07 0.20 -0.04 1.89 1.82 1le9A1 ILE 46 HG12 -0.09 0.28 -0.12 -0.04 1.49 1.51 1le9A1 ILE 46 HG13 -0.11 -0.02 -0.19 -0.04 1.21 0.85 1le9A1 ILE 46 HG23 -0.09 0.03 -0.05 -0.04 0.93 0.77 1le9A1 ILE 46 HD13 -0.13 0.04 -0.35 -0.04 0.88 0.40 1le9A1 PRO 47 HA -0.12 -0.01 0.48 -0.51 4.44 4.28 1le9A1 PRO 47 HB2 -0.01 0.16 -0.04 -0.04 2.28 2.35 1le9A1 PRO 47 HB3 -0.03 -0.03 -0.00 -0.04 2.02 1.91 1le9A1 PRO 47 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 1le9A1 PRO 47 HG3 -0.02 0.01 0.04 -0.04 2.03 2.02 1le9A1 PRO 47 HD2 -0.08 0.12 0.28 -0.04 3.68 3.96 1le9A1 PRO 47 HD3 -0.08 0.14 -0.02 -0.04 3.65 3.64 1le9A1 GLY 48 H 0.02 0.16 0.01 -0.55 8.43 8.07 1le9A1 GLY 48 HA2 0.03 0.07 0.43 -0.51 4.01 4.04 1le9A1 GLY 48 HA3 0.05 0.30 0.31 -0.51 4.01 4.16 1le9A1 GLU 49 H 0.05 0.07 -0.18 -0.55 8.60 7.99 1le9A1 GLU 49 HA 0.05 0.17 0.30 -0.75 4.29 4.05 1le9A1 GLU 49 HB2 0.06 0.13 0.12 -0.04 2.09 2.36 1le9A1 GLU 49 HB3 0.04 -0.20 0.18 -0.04 1.99 1.97 1le9A1 GLU 49 HG2 0.03 -0.02 -0.09 -0.04 2.34 2.22 1le9A1 GLU 49 HG3 0.04 0.06 0.01 -0.04 2.34 2.40 1le9A1 ARG 50 H 0.03 0.06 0.01 -0.55 8.46 8.00 1le9A1 ARG 50 HA 0.02 0.12 0.51 -0.75 4.34 4.24 1le9A1 ARG 50 HB2 0.02 -0.02 0.03 -0.04 1.90 1.88 1le9A1 ARG 50 HB3 0.02 -0.00 0.17 -0.04 1.80 1.94 1le9A1 ARG 50 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 1le9A1 ARG 50 HG3 0.03 -0.06 0.07 -0.04 1.67 1.66 1le9A1 ARG 50 HD2 0.02 -0.02 0.01 -0.04 3.22 3.19 1le9A1 ARG 50 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 1le9A1 SER 51 H 0.03 0.20 -1.10 -0.55 8.46 7.05 1le9A1 SER 51 HA 0.03 0.38 0.46 -0.75 4.49 4.60 1le9A1 SER 51 HB2 0.03 -0.09 0.07 -0.04 3.95 3.92 1le9A1 SER 51 HB3 0.02 0.06 -0.03 -0.04 3.93 3.95 1le9A1 THR 52 H 0.03 0.36 0.45 -0.55 8.28 8.57 1le9A1 THR 52 HA 0.02 0.15 0.68 -0.75 4.39 4.49 1le9A1 THR 52 HB 0.02 -0.17 0.15 -0.04 4.32 4.28 1le9A1 THR 52 HG23 0.01 -0.03 0.12 -0.04 1.22 1.28 1le9A1 ASP 53 H 0.01 0.22 0.15 -0.55 8.40 8.24 1le9A1 ASP 53 HA 0.02 0.12 0.45 -0.75 4.63 4.46 1le9A1 ASP 53 HB2 0.01 0.02 0.12 -0.04 2.71 2.82 1le9A1 ASP 53 HB3 0.01 0.04 0.11 -0.04 2.70 2.82 1le9A1 THR 54 H 0.02 -0.17 -0.59 -0.55 8.28 6.99 1le9A1 THR 54 HA 0.01 0.19 0.71 -0.75 4.39 4.55 1le9A1 THR 54 HB 0.01 0.01 0.01 -0.04 4.32 4.31 1le9A1 THR 54 HG23 0.01 0.01 -0.16 -0.04 1.22 1.04 1le9A1 THR 55 H 0.02 -0.01 -0.14 -0.55 8.28 7.60 1le9A1 THR 55 HA 0.02 0.07 0.63 -0.75 4.39 4.36 1le9A1 THR 55 HB 0.01 0.02 -0.01 -0.04 4.32 4.30 1le9A1 THR 55 HG23 0.01 0.01 -0.18 -0.04 1.22 1.02 1le9A1 LYS 56 H 0.03 0.09 0.04 -0.55 8.42 8.03 1le9A1 LYS 56 HA 0.05 0.12 0.72 -0.75 4.32 4.45 1le9A1 LYS 56 HB2 0.17 0.04 -0.02 -0.04 1.87 2.02 1le9A1 LYS 56 HB3 0.08 0.08 0.02 -0.04 1.79 1.93 1le9A1 LYS 56 HG2 0.04 -0.48 0.18 -0.04 1.46 1.17 1le9A1 LYS 56 HG3 0.06 0.08 0.04 -0.04 1.46 1.59 1le9A1 LYS 56 HD2 0.03 0.08 0.00 -0.04 1.69 1.76 1le9A1 LYS 56 HD3 0.02 -0.08 0.12 -0.04 1.68 1.70 1le9A1 LYS 56 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 1le9A1 LYS 56 HE3 -0.03 0.02 0.02 -0.04 2.99 2.96 1le9A1 THR 57 H 0.08 0.03 0.06 -0.55 8.28 7.91 1le9A1 THR 57 HA 0.04 -0.03 0.36 -0.75 4.39 4.00 1le9A1 THR 57 HB 0.05 0.19 0.37 -0.04 4.32 4.88 1le9A1 THR 57 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 1le9A1 HIS 58 H 0.13 0.00 0.08 -0.55 8.41 8.08 1le9A1 HIS 58 HA 0.02 0.19 0.54 -0.75 4.63 4.62 1le9A1 HIS 58 HB2 -0.02 -0.18 -0.05 -0.04 3.26 2.97 1le9A1 HIS 58 HB3 0.04 0.26 0.19 -0.04 3.20 3.64 1le9A1 HIS 58 HD2 0.02 0.30 0.58 -0.04 6.97 7.83 1le9A1 HIS 58 HE1 0.00 -0.01 -0.08 -0.04 7.75 7.62 1le9A1 PRO 59 HA 0.10 0.16 0.52 -0.51 4.44 4.71 1le9A1 PRO 59 HB2 0.34 -0.02 0.08 -0.04 2.28 2.64 1le9A1 PRO 59 HB3 0.24 0.06 0.06 -0.04 2.02 2.34 1le9A1 PRO 59 HG2 0.07 0.03 0.04 -0.04 2.03 2.13 1le9A1 PRO 59 HG3 0.08 0.09 0.00 -0.04 2.03 2.16 1le9A1 PRO 59 HD2 0.13 0.13 0.24 -0.04 3.68 4.15 1le9A1 PRO 59 HD3 -0.00 0.20 0.05 -0.04 3.65 3.86 1le9A1 THR 60 H 0.02 0.15 0.24 -0.55 8.28 8.14 1le9A1 THR 60 HA -0.21 0.29 0.80 -0.75 4.39 4.51 1le9A1 THR 60 HB -0.17 0.05 -0.32 -0.04 4.32 3.83 1le9A1 THR 60 HG23 -0.10 0.06 -0.30 -0.04 1.22 0.84 1le9A1 ILE 61 H -0.14 0.48 0.12 -0.55 8.25 8.16 1le9A1 ILE 61 HA -0.17 0.05 0.97 -0.75 4.18 4.27 1le9A1 ILE 61 HB -0.28 0.05 -0.16 -0.04 1.89 1.46 1le9A1 ILE 61 HG12 -0.01 0.06 0.11 -0.04 1.49 1.61 1le9A1 ILE 61 HG13 -0.06 -0.02 0.07 -0.04 1.21 1.16 1le9A1 ILE 61 HG23 -1.01 -0.01 -0.21 -0.04 0.93 -0.35 1le9A1 ILE 61 HD13 -0.23 0.02 -0.10 -0.04 0.88 0.53 1le9A1 LYS 62 H -0.11 0.42 0.23 -0.55 8.42 8.40 1le9A1 LYS 62 HA -0.05 0.06 0.82 -0.75 4.32 4.39 1le9A1 LYS 62 HB2 -0.05 -0.03 0.03 -0.04 1.87 1.78 1le9A1 LYS 62 HB3 -0.06 0.06 0.16 -0.04 1.79 1.91 1le9A1 LYS 62 HG2 -0.02 0.08 -0.31 -0.04 1.46 1.17 1le9A1 LYS 62 HG3 -0.02 -0.06 -0.02 -0.04 1.46 1.31 1le9A1 LYS 62 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.58 1le9A1 LYS 62 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 1le9A1 LYS 62 HE2 -0.05 0.04 -0.01 -0.04 2.99 2.93 1le9A1 LYS 62 HE3 -0.00 -0.06 -0.14 -0.04 2.99 2.74 1le9A1 ILE 63 H -0.01 0.15 -0.06 -0.55 8.25 7.78 1le9A1 ILE 63 HA -0.08 0.18 0.61 -0.75 4.18 4.13 1le9A1 ILE 63 HB 0.09 0.02 0.12 -0.04 1.89 2.08 1le9A1 ILE 63 HG12 -0.01 0.04 -0.14 -0.04 1.49 1.34 1le9A1 ILE 63 HG13 0.01 -0.12 -0.12 -0.04 1.21 0.95 1le9A1 ILE 63 HG23 0.11 0.10 -0.13 -0.04 0.93 0.97 1le9A1 ILE 63 HD13 0.08 0.01 -0.10 -0.04 0.88 0.84 1le9A1 ASN 64 H -0.06 0.20 -0.11 -0.55 8.53 8.01 1le9A1 ASN 64 HA 0.06 -0.08 0.24 -0.75 4.76 4.23 1le9A1 ASN 64 HB2 0.12 -0.01 0.05 -0.04 2.88 2.99 1le9A1 ASN 64 HB3 0.42 0.02 0.02 -0.04 2.79 3.21 1le9A1 ASN 64 HD21 0.09 -0.03 -0.03 -0.04 7.03 7.01 1le9A1 ASN 64 HD22 0.22 0.00 -0.03 -0.04 7.74 7.89 1le9A1 GLY 65 H 0.06 0.02 0.11 -0.55 8.43 8.08 1le9A1 GLY 65 HA2 0.05 -0.09 0.35 -0.51 4.01 3.82 1le9A1 GLY 65 HA3 0.10 0.07 0.65 -0.51 4.01 4.32 1le9A1 TYR 66 H 0.21 0.21 0.13 -0.55 8.29 8.28 1le9A1 TYR 66 HA 0.02 -0.08 0.31 -0.75 4.56 4.05 1le9A1 TYR 66 HB2 0.03 -0.05 0.10 -0.04 3.06 3.09 1le9A1 TYR 66 HB3 0.03 0.15 0.01 -0.04 2.98 3.14 1le9A1 TYR 66 HD2 0.01 -0.01 -0.26 -0.04 7.15 6.84 1le9A1 TYR 66 HE2 0.00 0.06 -0.16 -0.04 6.85 6.72 1le9A1 THR 67 H -0.84 0.13 0.06 -0.55 8.28 7.08 1le9A1 THR 67 HA -0.06 0.13 0.60 -0.75 4.39 4.30 1le9A1 THR 67 HB -0.15 -0.07 0.03 -0.04 4.32 4.09 1le9A1 THR 67 HG23 -0.06 -0.02 -0.42 -0.04 1.22 0.68 1le9A1 GLY 68 H -0.00 0.36 0.08 -0.55 8.43 8.32 1le9A1 GLY 68 HA2 -0.08 0.07 0.23 -0.51 4.01 3.71 1le9A1 GLY 68 HA3 -0.14 0.04 0.45 -0.51 4.01 3.85 1le9A1 PRO 69 HA 0.02 0.13 0.55 -0.51 4.44 4.62 1le9A1 PRO 69 HB2 0.04 -0.01 0.04 -0.04 2.28 2.30 1le9A1 PRO 69 HB3 0.02 -0.01 0.18 -0.04 2.02 2.18 1le9A1 PRO 69 HG2 0.10 -0.00 0.07 -0.04 2.03 2.16 1le9A1 PRO 69 HG3 0.04 0.01 0.10 -0.04 2.03 2.14 1le9A1 PRO 69 HD2 0.05 0.10 0.23 -0.04 3.68 4.02 1le9A1 PRO 69 HD3 0.01 0.15 0.25 -0.04 3.65 4.02 1le9A1 GLY 70 H 0.03 0.21 0.29 -0.55 8.43 8.41 1le9A1 GLY 70 HA2 0.04 -0.01 0.51 -0.51 4.01 4.04 1le9A1 GLY 70 HA3 0.06 0.18 0.45 -0.51 4.01 4.20 1le9A1 THR 71 H 0.03 0.38 0.25 -0.55 8.28 8.39 1le9A1 THR 71 HA 0.06 0.07 0.89 -0.75 4.39 4.65 1le9A1 THR 71 HB 0.02 0.02 0.02 -0.04 4.32 4.34 1le9A1 THR 71 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.13 1le9A1 VAL 72 H 0.09 0.25 0.16 -0.55 8.24 8.19 1le9A1 VAL 72 HA 0.15 0.16 0.75 -0.75 4.13 4.43 1le9A1 VAL 72 HB 0.31 0.08 -0.17 -0.04 2.12 2.30 1le9A1 VAL 72 HG13 0.50 0.03 -0.02 -0.04 0.97 1.44 1le9A1 VAL 72 HG23 0.34 -0.03 -0.30 -0.04 0.95 0.92 1le9A1 ARG 73 H 0.12 0.36 -0.02 -0.55 8.46 8.37 1le9A1 ARG 73 HA 0.10 0.37 0.97 -0.75 4.34 5.03 1le9A1 ARG 73 HB2 -0.05 -0.05 0.07 -0.04 1.90 1.83 1le9A1 ARG 73 HB3 -0.01 0.03 0.20 -0.04 1.80 1.97 1le9A1 ARG 73 HG2 0.00 -0.13 -0.18 -0.04 1.67 1.32 1le9A1 ARG 73 HG3 0.03 0.26 0.06 -0.04 1.67 1.97 1le9A1 ARG 73 HD2 -0.16 -0.06 0.02 -0.04 3.22 2.98 1le9A1 ARG 73 HD3 -0.29 -0.03 0.01 -0.04 3.22 2.86 1le9A1 ILE 74 H 0.71 0.06 -0.08 -0.55 8.25 8.40 1le9A1 ILE 74 HA -0.10 0.25 0.93 -0.75 4.18 4.50 1le9A1 ILE 74 HB -0.22 -0.05 0.05 -0.04 1.89 1.63 1le9A1 ILE 74 HG12 -0.10 0.04 -0.10 -0.04 1.49 1.29 1le9A1 ILE 74 HG13 -0.04 -0.09 -0.18 -0.04 1.21 0.86 1le9A1 ILE 74 HG23 -0.61 0.05 0.00 -0.04 0.93 0.33 1le9A1 ILE 74 HD13 -1.81 0.00 -0.10 -0.04 0.88 -1.07 1le9A1 SER 75 H -0.18 0.46 0.40 -0.55 8.46 8.59 1le9A1 SER 75 HA 0.02 0.16 0.74 -0.75 4.49 4.65 1le9A1 SER 75 HB2 0.03 0.07 -0.04 -0.04 3.95 3.98 1le9A1 SER 75 HB3 0.09 0.05 0.06 -0.04 3.93 4.09 1le9A1 LEU 76 H 0.01 0.27 0.15 -0.55 8.37 8.26 1le9A1 LEU 76 HA -0.06 0.27 0.97 -0.75 4.35 4.78 1le9A1 LEU 76 HB2 -0.03 0.01 0.00 -0.04 1.64 1.58 1le9A1 LEU 76 HB3 0.03 0.07 0.01 -0.04 1.64 1.71 1le9A1 LEU 76 HG -0.11 -0.08 -0.14 -0.04 1.64 1.27 1le9A1 LEU 76 HD13 -0.11 0.07 -0.31 -0.04 0.93 0.54 1le9A1 LEU 76 HD23 -0.09 0.00 -0.16 -0.04 0.89 0.60 1le9A1 VAL 77 H 0.00 1.05 0.45 -0.55 8.24 9.19 1le9A1 VAL 77 HA 0.12 -0.15 1.13 -0.75 4.13 4.48 1le9A1 VAL 77 HB 0.06 0.14 -0.19 -0.04 2.12 2.09 1le9A1 VAL 77 HG13 0.10 -0.06 -0.39 -0.04 0.97 0.59 1le9A1 VAL 77 HG23 0.05 0.01 -0.19 -0.04 0.95 0.78 1le9A1 THR 78 H 0.09 0.46 0.08 -0.55 8.28 8.36 1le9A1 THR 78 HA 0.22 0.05 0.37 -0.75 4.39 4.28 1le9A1 THR 78 HB -0.06 -0.17 0.12 -0.04 4.32 4.17 1le9A1 THR 78 HG23 0.03 0.06 -0.02 -0.04 1.22 1.25 1le9A1 LYS 79 H -0.04 0.04 0.10 -0.55 8.42 7.96 1le9A1 LYS 79 HA -0.02 0.20 0.40 -0.75 4.32 4.15 1le9A1 LYS 79 HB2 -0.10 -0.00 -0.05 -0.04 1.87 1.68 1le9A1 LYS 79 HB3 -0.06 -0.11 0.11 -0.04 1.79 1.68 1le9A1 LYS 79 HG2 -0.02 0.00 -0.33 -0.04 1.46 1.08 1le9A1 LYS 79 HG3 -0.01 0.05 -0.06 -0.04 1.46 1.40 1le9A1 LYS 79 HD2 0.08 0.02 -0.06 -0.04 1.69 1.69 1le9A1 LYS 79 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 1le9A1 LYS 79 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1le9A1 LYS 79 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1le9A1 ASP 80 H -0.19 -0.04 -0.05 -0.55 8.40 7.57 1le9A1 ASP 80 HA -0.20 0.24 0.61 -0.75 4.63 4.52 1le9A1 ASP 80 HB2 -0.15 -0.05 0.03 -0.04 2.71 2.50 1le9A1 ASP 80 HB3 -0.12 0.04 -0.01 -0.04 2.70 2.56 1le9A1 PRO 81 HA 0.05 0.02 0.36 -0.51 4.44 4.35 1le9A1 PRO 81 HB2 -0.07 0.04 0.03 -0.04 2.28 2.23 1le9A1 PRO 81 HB3 -0.02 -0.00 0.04 -0.04 2.02 1.99 1le9A1 PRO 81 HG2 -0.03 0.01 0.04 -0.04 2.03 2.01 1le9A1 PRO 81 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1le9A1 PRO 81 HD2 -0.09 0.05 0.09 -0.04 3.68 3.69 1le9A1 PRO 81 HD3 -0.03 0.15 0.17 -0.04 3.65 3.89 1le9A1 PRO 82 HA -0.05 0.10 0.70 -0.51 4.44 4.69 1le9A1 PRO 82 HB2 -0.07 0.02 0.10 -0.04 2.28 2.29 1le9A1 PRO 82 HB3 -0.04 -0.02 0.07 -0.04 2.02 1.99 1le9A1 PRO 82 HG2 -0.13 0.04 0.10 -0.04 2.03 1.99 1le9A1 PRO 82 HG3 -0.08 -0.01 0.05 -0.04 2.03 1.95 1le9A1 PRO 82 HD2 -0.12 0.03 -0.10 -0.04 3.68 3.45 1le9A1 PRO 82 HD3 -0.07 0.04 0.03 -0.04 3.65 3.62 1le9A1 HIS 83 H -0.03 0.38 0.05 -0.55 8.41 8.26 1le9A1 HIS 83 HA -0.15 0.06 0.21 -0.75 4.63 3.98 1le9A1 HIS 83 HB2 -0.87 -0.09 0.06 -0.04 3.26 2.31 1le9A1 HIS 83 HB3 -0.35 -0.03 -0.10 -0.04 3.20 2.68 1le9A1 HIS 83 HD2 -0.13 0.19 -0.13 -0.04 6.97 6.85 1le9A1 HIS 83 HE1 -0.09 -0.15 -0.14 -0.04 7.75 7.33 1le9A1 ARG 84 H -0.09 0.29 0.29 -0.55 8.46 8.40 1le9A1 ARG 84 HA 0.04 0.03 0.35 -0.75 4.34 4.00 1le9A1 ARG 84 HB2 0.06 -0.06 -0.09 -0.04 1.90 1.77 1le9A1 ARG 84 HB3 0.06 0.03 0.03 -0.04 1.80 1.87 1le9A1 ARG 84 HG2 -0.06 -0.10 -0.08 -0.04 1.67 1.39 1le9A1 ARG 84 HG3 -0.13 0.21 0.19 -0.04 1.67 1.90 1le9A1 ARG 84 HD2 -0.11 0.12 0.03 -0.04 3.22 3.23 1le9A1 ARG 84 HD3 -0.18 -0.07 0.08 -0.04 3.22 3.01 1le9A1 PRO 85 HA 0.08 0.08 0.58 -0.51 4.44 4.67 1le9A1 PRO 85 HB2 0.04 0.12 -0.04 -0.04 2.28 2.35 1le9A1 PRO 85 HB3 0.05 -0.11 -0.11 -0.04 2.02 1.81 1le9A1 PRO 85 HG2 0.04 -0.01 0.11 -0.04 2.03 2.13 1le9A1 PRO 85 HG3 0.03 0.31 0.08 -0.04 2.03 2.41 1le9A1 PRO 85 HD2 0.07 0.06 0.17 -0.04 3.68 3.94 1le9A1 PRO 85 HD3 0.07 0.01 0.14 -0.04 3.65 3.83 1le9A1 HIS 86 H 0.13 0.57 0.53 -0.55 8.41 9.10 1le9A1 HIS 86 HA 0.01 0.04 0.49 -0.75 4.63 4.42 1le9A1 HIS 86 HB2 -0.01 -0.17 -0.29 -0.04 3.26 2.75 1le9A1 HIS 86 HB3 -0.04 0.07 -0.24 -0.04 3.20 2.95 1le9A1 HIS 86 HD2 -0.02 -0.12 -0.00 -0.04 6.97 6.78 1le9A1 HIS 86 HE1 -0.94 -0.14 0.01 -0.04 7.75 6.63 1le9A1 PRO 87 HA -0.16 0.13 0.28 -0.51 4.44 4.18 1le9A1 PRO 87 HB2 -0.22 -0.10 0.05 -0.04 2.28 1.97 1le9A1 PRO 87 HB3 -0.23 -0.04 -0.01 -0.04 2.02 1.69 1le9A1 PRO 87 HG2 -0.62 -0.04 -0.00 -0.04 2.03 1.32 1le9A1 PRO 87 HG3 -0.86 0.08 0.02 -0.04 2.03 1.23 1le9A1 PRO 87 HD2 -1.82 0.05 0.12 -0.04 3.68 1.99 1le9A1 PRO 87 HD3 -0.85 0.16 0.19 -0.04 3.65 3.11 1le9A1 HIS 88 H 0.03 -0.01 -0.10 -0.55 8.41 7.79 1le9A1 HIS 88 HA 0.02 -0.06 0.36 -0.75 4.63 4.19 1le9A1 HIS 88 HB2 0.07 0.03 -0.11 -0.04 3.26 3.21 1le9A1 HIS 88 HB3 -0.02 0.04 -0.32 -0.04 3.20 2.86 1le9A1 HIS 88 HD2 0.26 0.03 -0.15 -0.04 6.97 7.07 1le9A1 HIS 88 HE1 0.07 0.00 0.09 -0.04 7.75 7.87 1le9A1 GLU 89 H 0.04 0.19 0.17 -0.55 8.60 8.46 1le9A1 GLU 89 HA 0.01 0.23 0.59 -0.75 4.29 4.37 1le9A1 GLU 89 HB2 -0.02 -0.03 0.19 -0.04 2.09 2.20 1le9A1 GLU 89 HB3 -0.03 -0.43 0.29 -0.04 1.99 1.77 1le9A1 GLU 89 HG2 -0.03 -0.10 -0.03 -0.04 2.34 2.15 1le9A1 GLU 89 HG3 -0.02 0.14 0.07 -0.04 2.34 2.48 1le9A1 LEU 90 H -0.04 -0.02 0.17 -0.55 8.37 7.93 1le9A1 LEU 90 HA -0.06 0.23 0.62 -0.75 4.35 4.38 1le9A1 LEU 90 HB2 -0.03 0.14 -0.23 -0.04 1.64 1.47 1le9A1 LEU 90 HB3 -0.02 0.23 -0.00 -0.04 1.64 1.81 1le9A1 LEU 90 HG -0.03 -0.09 0.03 -0.04 1.64 1.51 1le9A1 LEU 90 HD13 -0.09 0.08 -0.20 -0.04 0.93 0.68 1le9A1 LEU 90 HD23 -0.09 -0.01 -0.16 -0.04 0.89 0.59 1le9A1 VAL 91 H -0.04 -0.10 0.13 -0.55 8.24 7.69 1le9A1 VAL 91 HA -0.03 0.10 0.30 -0.75 4.13 3.74 1le9A1 VAL 91 HB -0.02 0.01 0.04 -0.04 2.12 2.11 1le9A1 VAL 91 HG13 -0.03 -0.01 0.02 -0.04 0.97 0.91 1le9A1 VAL 91 HG23 -0.02 -0.03 -0.09 -0.04 0.95 0.77 1le9A1 GLY 92 H -0.00 0.29 0.26 -0.55 8.43 8.43 1le9A1 GLY 92 HA2 0.02 -0.09 0.32 -0.51 4.01 3.75 1le9A1 GLY 92 HA3 0.03 0.49 0.83 -0.51 4.01 4.85 1le9A1 LYS 93 H 0.07 0.27 0.29 -0.55 8.42 8.49 1le9A1 LYS 93 HA 0.05 -0.02 0.49 -0.75 4.32 4.08 1le9A1 LYS 93 HB2 0.06 0.00 0.19 -0.04 1.87 2.08 1le9A1 LYS 93 HB3 0.11 -0.01 0.19 -0.04 1.79 2.04 1le9A1 LYS 93 HG2 0.10 0.00 -0.01 -0.04 1.46 1.50 1le9A1 LYS 93 HG3 0.13 0.04 -0.32 -0.04 1.46 1.26 1le9A1 LYS 93 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 1le9A1 LYS 93 HD3 0.05 -0.09 0.13 -0.04 1.68 1.72 1le9A1 LYS 93 HE2 0.03 -0.01 0.04 -0.04 2.99 3.01 1le9A1 LYS 93 HE3 0.04 -0.00 0.07 -0.04 2.99 3.05 1le9A1 ASP 94 H 0.02 0.08 0.24 -0.55 8.40 8.19 1le9A1 ASP 94 HA -0.02 -0.03 0.43 -0.75 4.63 4.25 1le9A1 ASP 94 HB2 0.06 0.04 -0.40 -0.04 2.71 2.37 1le9A1 ASP 94 HB3 -0.13 0.27 0.12 -0.04 2.70 2.91 1le9A1 CYS 95 H 0.05 0.27 -1.06 -0.55 8.50 7.20 1le9A1 CYS 95 HA -0.09 -0.06 0.53 -0.75 4.58 4.20 1le9A1 CYS 95 HB2 -0.02 -0.29 0.01 -0.04 2.97 2.63 1le9A1 CYS 95 HB3 -0.03 0.16 -0.23 -0.04 2.97 2.83 1le9A1 ARG 96 H -0.51 0.46 0.27 -0.55 8.46 8.13 1le9A1 ARG 96 HA -0.21 0.13 1.01 -0.75 4.34 4.51 1le9A1 ARG 96 HB2 -0.58 0.02 0.01 -0.04 1.90 1.31 1le9A1 ARG 96 HB3 -0.18 -0.09 0.08 -0.04 1.80 1.57 1le9A1 ARG 96 HG2 -0.15 0.41 -0.03 -0.04 1.67 1.86 1le9A1 ARG 96 HG3 -0.04 -0.07 -0.00 -0.04 1.67 1.51 1le9A1 ARG 96 HD2 -0.06 -0.11 0.00 -0.04 3.22 3.01 1le9A1 ARG 96 HD3 -0.10 0.13 -0.13 -0.04 3.22 3.08 1le9A1 ASP 97 H -0.16 0.14 0.13 -0.55 8.40 7.96 1le9A1 ASP 97 HA -0.08 -0.03 0.33 -0.75 4.63 4.11 1le9A1 ASP 97 HB2 0.01 0.12 -0.15 -0.04 2.71 2.64 1le9A1 ASP 97 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 1le9A1 GLY 98 H -0.31 0.65 -1.04 -0.55 8.43 7.18 1le9A1 GLY 98 HA2 -0.06 -0.29 0.33 -0.51 4.01 3.48 1le9A1 GLY 98 HA3 -0.02 0.22 0.69 -0.51 4.01 4.39 1le9A1 TYR 99 H -0.20 0.16 0.13 -0.55 8.29 7.83 1le9A1 TYR 99 HA 0.01 0.07 0.65 -0.75 4.56 4.54 1le9A1 TYR 99 HB2 0.00 0.06 0.12 -0.04 3.06 3.20 1le9A1 TYR 99 HB3 -0.01 -0.04 0.11 -0.04 2.98 2.99 1le9A1 TYR 99 HD2 -0.03 0.20 -0.24 -0.04 7.15 7.05 1le9A1 TYR 99 HE2 -0.05 -0.02 -0.14 -0.04 6.85 6.61 1le9A1 TYR 100 H 0.29 1.07 0.45 -0.55 8.29 9.54 1le9A1 TYR 100 HA -0.04 0.06 0.89 -0.75 4.56 4.71 1le9A1 TYR 100 HB2 -0.05 0.07 0.02 -0.04 3.06 3.06 1le9A1 TYR 100 HB3 -0.05 0.03 0.25 -0.04 2.98 3.17 1le9A1 TYR 100 HD2 -0.02 -0.37 -0.11 -0.04 7.15 6.60 1le9A1 TYR 100 HE2 0.09 0.01 -0.18 -0.04 6.85 6.73 1le9A1 GLU 101 H -0.77 0.22 0.03 -0.55 8.60 7.54 1le9A1 GLU 101 HA -0.34 0.46 0.75 -0.75 4.29 4.40 1le9A1 GLU 101 HB2 0.32 0.10 -0.17 -0.04 2.09 2.29 1le9A1 GLU 101 HB3 0.07 -0.02 0.02 -0.04 1.99 2.02 1le9A1 GLU 101 HG2 -0.02 -0.09 -0.13 -0.04 2.34 2.07 1le9A1 GLU 101 HG3 -0.03 0.09 0.06 -0.04 2.34 2.42 1le9A1 ALA 102 H -0.16 0.55 0.32 -0.55 8.40 8.57 1le9A1 ALA 102 HA -0.04 -0.01 0.49 -0.75 4.34 4.03 1le9A1 ALA 102 HB3 0.01 0.05 -0.00 -0.04 1.41 1.43 1le9A1 ASP 103 H 0.05 0.06 0.17 -0.55 8.40 8.12 1le9A1 ASP 103 HA 0.06 0.09 0.62 -0.75 4.63 4.66 1le9A1 ASP 103 HB2 0.04 -0.06 0.09 -0.04 2.71 2.73 1le9A1 ASP 103 HB3 0.02 0.10 0.09 -0.04 2.70 2.87 1le9A1 LEU 104 H 0.03 0.69 0.37 -0.55 8.37 8.91 1le9A1 LEU 104 HA -0.31 0.07 0.85 -0.75 4.35 4.20 1le9A1 LEU 104 HB2 -0.19 0.03 -0.01 -0.04 1.64 1.43 1le9A1 LEU 104 HB3 0.20 -0.02 -0.09 -0.04 1.64 1.68 1le9A1 LEU 104 HG 0.03 0.31 0.25 -0.04 1.64 2.18 1le9A1 LEU 104 HD13 0.01 0.04 -0.17 -0.04 0.93 0.76 1le9A1 LEU 104 HD23 0.11 -0.01 -0.28 -0.04 0.89 0.66 1le9A1 CYS 105 H -1.10 0.09 0.10 -0.55 8.50 7.05 1le9A1 CYS 105 HA -0.13 0.03 0.34 -0.75 4.58 4.07 1le9A1 CYS 105 HB2 -0.25 0.09 0.11 -0.04 2.97 2.89 1le9A1 CYS 105 HB3 -0.09 -0.19 0.07 -0.04 2.97 2.71 1le9A1 PRO 106 HA -0.03 0.33 0.26 -0.51 4.44 4.49 1le9A1 PRO 106 HB2 -0.01 -0.01 0.20 -0.04 2.28 2.42 1le9A1 PRO 106 HB3 -0.01 -0.03 0.16 -0.04 2.02 2.10 1le9A1 PRO 106 HG2 -0.02 -0.01 -0.02 -0.04 2.03 1.94 1le9A1 PRO 106 HG3 -0.01 -0.02 0.06 -0.04 2.03 2.02 1le9A1 PRO 106 HD2 -0.04 -0.03 0.12 -0.04 3.68 3.69 1le9A1 PRO 106 HD3 -0.04 0.20 0.00 -0.04 3.65 3.77 1le9A1 ASP 107 H -0.06 -0.07 -0.78 -0.55 8.40 6.95 1le9A1 ASP 107 HA -0.04 0.20 0.79 -0.75 4.63 4.83 1le9A1 ASP 107 HB2 -0.03 -0.02 -0.18 -0.04 2.71 2.44 1le9A1 ASP 107 HB3 -0.03 -0.05 -0.08 -0.04 2.70 2.50 1le9A1 ARG 108 H -0.05 0.02 -0.01 -0.55 8.46 7.87 1le9A1 ARG 108 HA -0.03 0.17 0.80 -0.75 4.34 4.53 1le9A1 ARG 108 HB2 -0.02 -0.02 -0.07 -0.04 1.90 1.75 1le9A1 ARG 108 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.68 1le9A1 ARG 108 HG2 -0.01 0.12 -0.35 -0.04 1.67 1.39 1le9A1 ARG 108 HG3 -0.02 -0.13 0.06 -0.04 1.67 1.55 1le9A1 ARG 108 HD2 -0.01 0.08 -0.02 -0.04 3.22 3.22 1le9A1 ARG 108 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1le9A1 SER 109 H -0.02 0.02 0.04 -0.55 8.46 7.95 1le9A1 SER 109 HA 0.00 0.28 0.82 -0.75 4.49 4.83 1le9A1 SER 109 HB2 0.01 0.09 0.06 -0.04 3.95 4.07 1le9A1 SER 109 HB3 -0.01 0.11 0.04 -0.04 3.93 4.03 1le9A1 ILE 110 H -0.01 0.05 0.09 -0.55 8.25 7.83 1le9A1 ILE 110 HA -0.03 0.34 0.49 -0.75 4.18 4.23 1le9A1 ILE 110 HB -0.03 -0.05 0.04 -0.04 1.89 1.80 1le9A1 ILE 110 HG12 -0.08 -0.03 -0.42 -0.04 1.49 0.92 1le9A1 ILE 110 HG13 -0.08 0.03 -0.65 -0.04 1.21 0.47 1le9A1 ILE 110 HG23 -0.03 -0.02 0.07 -0.04 0.93 0.91 1le9A1 ILE 110 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.65 1le9A1 HIS 111 H 0.01 0.35 0.35 -0.55 8.41 8.58 1le9A1 HIS 111 HA -0.17 -0.00 0.79 -0.75 4.63 4.49 1le9A1 HIS 111 HB2 -0.04 0.22 0.08 -0.04 3.26 3.48 1le9A1 HIS 111 HB3 -0.07 -0.01 0.17 -0.04 3.20 3.25 1le9A1 HIS 111 HD2 0.21 0.05 -0.04 -0.04 6.97 7.14 1le9A1 HIS 111 HE1 -0.01 -0.04 0.07 -0.04 7.75 7.72 1le9A1 SER 112 H -0.41 0.07 0.13 -0.55 8.46 7.70 1le9A1 SER 112 HA -0.75 0.22 0.74 -0.75 4.49 3.95 1le9A1 SER 112 HB2 -0.30 -0.05 -0.01 -0.04 3.95 3.55 1le9A1 SER 112 HB3 -0.23 -0.03 -0.02 -0.04 3.93 3.61 1le9A1 PHE 113 H -0.20 0.24 0.01 -0.55 8.34 7.84 1le9A1 PHE 113 HA -0.12 0.13 0.72 -0.75 4.62 4.59 1le9A1 PHE 113 HB2 -0.07 -0.00 0.18 -0.04 3.15 3.22 1le9A1 PHE 113 HB3 -0.23 -0.02 0.00 -0.04 3.06 2.77 1le9A1 PHE 113 HD2 -0.12 0.04 -0.08 -0.04 7.28 7.07 1le9A1 PHE 113 HE2 -0.07 -0.08 -0.15 -0.04 7.38 7.04 1le9A1 PHE 113 HZ -0.05 -0.01 -0.07 -0.04 7.32 7.15 1le9A1 GLN 114 H -0.03 0.23 -0.02 -0.55 8.47 8.10 1le9A1 GLN 114 HA 0.38 0.17 0.97 -0.75 4.36 5.12 1le9A1 GLN 114 HB2 -0.16 0.01 0.19 -0.04 2.15 2.15 1le9A1 GLN 114 HB3 -0.21 0.04 0.15 -0.04 2.02 1.96 1le9A1 GLN 114 HG2 -0.64 0.00 0.03 -0.04 2.40 1.75 1le9A1 GLN 114 HG3 -1.89 0.04 0.01 -0.04 2.39 0.51 1le9A1 GLN 114 HE21 -0.16 0.02 -0.03 -0.04 6.97 6.75 1le9A1 GLN 114 HE22 -0.18 0.04 0.01 -0.04 7.69 7.52 1le9A1 ASN 115 H 0.19 0.05 0.08 -0.55 8.53 8.31 1le9A1 ASN 115 HA 0.09 0.09 0.34 -0.75 4.76 4.52 1le9A1 ASN 115 HB2 0.09 -0.44 0.36 -0.04 2.88 2.84 1le9A1 ASN 115 HB3 0.07 0.24 0.35 -0.04 2.79 3.41 1le9A1 ASN 115 HD21 0.15 0.04 -0.15 -0.04 7.03 7.03 1le9A1 ASN 115 HD22 0.08 0.14 -0.18 -0.04 7.74 7.74 1le9A1 LEU 116 H 0.08 -0.05 0.20 -0.55 8.37 8.06 1le9A1 LEU 116 HA 0.01 0.32 0.90 -0.75 4.35 4.83 1le9A1 LEU 116 HB2 -0.03 -0.06 0.16 -0.04 1.64 1.66 1le9A1 LEU 116 HB3 -0.07 0.09 -0.11 -0.04 1.64 1.51 1le9A1 LEU 116 HG -0.03 -0.14 -0.16 -0.04 1.64 1.26 1le9A1 LEU 116 HD13 -0.20 0.02 -0.04 -0.04 0.93 0.67 1le9A1 LEU 116 HD23 -0.05 0.04 -0.07 -0.04 0.89 0.77 1le9A1 GLY 117 H -0.03 0.73 0.12 -0.55 8.43 8.71 1le9A1 GLY 117 HA2 -0.07 0.12 0.77 -0.51 4.01 4.32 1le9A1 GLY 117 HA3 -0.04 -0.01 0.13 -0.51 4.01 3.58 1le9A1 ILE 118 H -0.15 0.17 0.00 -0.55 8.25 7.72 1le9A1 ILE 118 HA -0.15 0.29 0.79 -0.75 4.18 4.36 1le9A1 ILE 118 HB -0.44 -0.07 0.13 -0.04 1.89 1.47 1le9A1 ILE 118 HG12 -0.20 0.13 -0.23 -0.04 1.49 1.15 1le9A1 ILE 118 HG13 -0.23 -0.03 -0.20 -0.04 1.21 0.71 1le9A1 ILE 118 HG23 -0.59 0.01 -0.23 -0.04 0.93 0.08 1le9A1 ILE 118 HD13 -0.39 0.00 -0.16 -0.04 0.88 0.30 1le9A1 GLN 119 H -0.09 0.16 -0.28 -0.55 8.47 7.72 1le9A1 GLN 119 HA -0.10 0.24 0.22 -0.75 4.36 3.96 1le9A1 GLN 119 HB2 -0.04 -0.11 0.05 -0.04 2.15 2.00 1le9A1 GLN 119 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.96 1le9A1 GLN 119 HG2 -0.01 -0.01 -0.45 -0.04 2.40 1.89 1le9A1 GLN 119 HG3 -0.03 0.04 -0.25 -0.04 2.39 2.12 1le9A1 GLN 119 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.92 1le9A1 GLN 119 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.63 1le9A1 CYS 120 H -0.31 0.62 0.33 -0.55 8.50 8.59 1le9A1 CYS 120 HA -1.07 -0.03 0.45 -0.75 4.58 3.17 1le9A1 CYS 120 HB2 -0.54 0.01 0.04 -0.04 2.97 2.44 1le9A1 CYS 120 HB3 -0.33 -0.01 0.08 -0.04 2.97 2.67 1le9A1 VAL 121 H 0.21 0.08 0.16 -0.55 8.24 8.14 1le9A1 VAL 121 HA -0.04 0.10 0.75 -0.75 4.13 4.19 1le9A1 VAL 121 HB 0.03 0.07 0.12 -0.04 2.12 2.29 1le9A1 VAL 121 HG13 0.06 0.01 -0.04 -0.04 0.97 0.97 1le9A1 VAL 121 HG23 0.12 -0.02 -0.15 -0.04 0.95 0.86 1le9A1 LYS 122 H 0.04 0.10 0.11 -0.55 8.42 8.12 1le9A1 LYS 122 HA 0.08 0.18 0.61 -0.75 4.32 4.43 1le9A1 LYS 122 HB2 0.05 -0.16 0.01 -0.04 1.87 1.74 1le9A1 LYS 122 HB3 0.08 -0.04 0.09 -0.04 1.79 1.88 1le9A1 LYS 122 HG2 0.10 0.02 0.03 -0.04 1.46 1.58 1le9A1 LYS 122 HG3 0.22 0.08 -0.03 -0.04 1.46 1.70 1le9A1 LYS 122 HD2 0.08 -0.05 0.14 -0.04 1.69 1.82 1le9A1 LYS 122 HD3 0.06 -0.03 0.09 -0.04 1.68 1.77 1le9A1 LYS 122 HE2 0.09 0.02 0.04 -0.04 2.99 3.10 1le9A1 LYS 122 HE3 0.24 0.01 0.03 -0.04 2.99 3.23 1le9A1 LYS 123 H 0.05 0.16 0.10 -0.55 8.42 8.17 1le9A1 LYS 123 HA 0.01 0.11 0.28 -0.75 4.32 3.97 1le9A1 LYS 123 HB2 0.03 0.03 0.13 -0.04 1.87 2.02 1le9A1 LYS 123 HB3 0.02 -0.06 0.08 -0.04 1.79 1.79 1le9A1 LYS 123 HG2 0.01 0.01 -0.01 -0.04 1.46 1.44 1le9A1 LYS 123 HG3 0.01 0.01 -0.10 -0.04 1.46 1.34 1le9A1 LYS 123 HD2 0.01 -0.00 0.05 -0.04 1.69 1.70 1le9A1 LYS 123 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1le9A1 LYS 123 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1le9A1 LYS 123 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1le9A1 ARG 124 H 0.03 0.02 -0.23 -0.55 8.46 7.72 1le9A1 ARG 124 HA 0.01 0.05 0.31 -0.75 4.34 3.96 1le9A1 ARG 124 HB2 0.02 0.01 0.09 -0.04 1.90 1.98 1le9A1 ARG 124 HB3 0.03 -0.15 0.07 -0.04 1.80 1.70 1le9A1 ARG 124 HG2 0.01 0.02 -0.05 -0.04 1.67 1.62 1le9A1 ARG 124 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 1le9A1 ARG 124 HD2 0.01 -0.00 -0.07 -0.04 3.22 3.11 1le9A1 ARG 124 HD3 0.01 0.03 -0.04 -0.04 3.22 3.19 1le9A1 ASP 125 H 0.02 0.03 -0.18 -0.55 8.40 7.72 1le9A1 ASP 125 HA -0.00 0.06 0.71 -0.75 4.63 4.64 1le9A1 ASP 125 HB2 0.00 0.03 0.16 -0.04 2.71 2.86 1le9A1 ASP 125 HB3 0.01 0.02 0.07 -0.04 2.70 2.76 1le9A1 LEU 126 H -0.02 0.32 0.12 -0.55 8.37 8.25 1le9A1 LEU 126 HA -0.06 0.17 0.80 -0.75 4.35 4.51 1le9A1 LEU 126 HB2 -0.03 0.12 0.03 -0.04 1.64 1.73 1le9A1 LEU 126 HB3 -0.03 -0.08 0.21 -0.04 1.64 1.69 1le9A1 LEU 126 HG -0.17 -0.02 -0.16 -0.04 1.64 1.25 1le9A1 LEU 126 HD13 -0.10 -0.01 -0.07 -0.04 0.93 0.71 1le9A1 LEU 126 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1le9A1 GLU 127 H -0.03 0.22 0.22 -0.55 8.60 8.46 1le9A1 GLU 127 HA -0.04 0.11 0.44 -0.75 4.29 4.04 1le9A1 GLU 127 HB2 -0.01 0.05 0.22 -0.04 2.09 2.30 1le9A1 GLU 127 HB3 -0.01 -0.08 0.19 -0.04 1.99 2.04 1le9A1 GLU 127 HG2 -0.01 0.03 -0.08 -0.04 2.34 2.24 1le9A1 GLU 127 HG3 -0.01 0.02 0.08 -0.04 2.34 2.39 1le9A1 GLN 128 H -0.02 0.03 -0.24 -0.55 8.47 7.69 1le9A1 GLN 128 HA -0.02 0.09 0.30 -0.75 4.36 3.98 1le9A1 GLN 128 HB2 -0.02 0.01 -0.09 -0.04 2.15 2.02 1le9A1 GLN 128 HB3 -0.01 0.07 -0.04 -0.04 2.02 2.00 1le9A1 GLN 128 HG2 -0.01 0.06 0.01 -0.04 2.40 2.42 1le9A1 GLN 128 HG3 -0.01 -0.12 0.08 -0.04 2.39 2.30 1le9A1 GLN 128 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 1le9A1 GLN 128 HE22 -0.00 0.04 0.02 -0.04 7.69 7.71 1le9A1 ALA 129 H -0.04 -0.02 -0.50 -0.55 8.40 7.29 1le9A1 ALA 129 HA -0.03 0.02 0.30 -0.75 4.34 3.87 1le9A1 ALA 129 HB3 -0.06 0.07 0.11 -0.04 1.41 1.50 1le9A1 ILE 130 H -0.14 0.59 -0.07 -0.55 8.25 8.09 1le9A1 ILE 130 HA -0.14 0.15 0.62 -0.75 4.18 4.05 1le9A1 ILE 130 HB -0.48 -0.03 0.06 -0.04 1.89 1.41 1le9A1 ILE 130 HG12 -0.04 0.13 0.00 -0.04 1.49 1.54 1le9A1 ILE 130 HG13 -0.04 -0.05 -0.14 -0.04 1.21 0.94 1le9A1 ILE 130 HG23 -0.14 0.05 0.08 -0.04 0.93 0.87 1le9A1 ILE 130 HD13 -0.04 -0.01 0.10 -0.04 0.88 0.88 1le9A1 SER 131 H -0.06 0.56 -0.06 -0.55 8.46 8.36 1le9A1 SER 131 HA -0.02 -0.04 0.35 -0.75 4.49 4.03 1le9A1 SER 131 HB2 -0.02 0.03 0.15 -0.04 3.95 4.07 1le9A1 SER 131 HB3 -0.02 0.02 0.22 -0.04 3.93 4.10 1le9A1 GLN 132 H -0.03 0.18 -1.06 -0.55 8.47 7.02 1le9A1 GLN 132 HA -0.00 0.00 0.60 -0.75 4.36 4.21 1le9A1 GLN 132 HB2 -0.01 -0.10 -0.01 -0.04 2.15 2.00 1le9A1 GLN 132 HB3 -0.01 0.30 0.13 -0.04 2.02 2.40 1le9A1 GLN 132 HG2 0.02 0.06 -0.26 -0.04 2.40 2.19 1le9A1 GLN 132 HG3 0.01 -0.10 -0.04 -0.04 2.39 2.22 1le9A1 GLN 132 HE21 -0.01 -0.11 0.01 -0.04 6.97 6.82 1le9A1 GLN 132 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 1le9A1 ARG 133 H -0.02 0.29 0.04 -0.55 8.46 8.22 1le9A1 ARG 133 HA 0.02 0.01 0.23 -0.75 4.34 3.85 1le9A1 ARG 133 HB2 -0.03 0.23 0.30 -0.04 1.90 2.36 1le9A1 ARG 133 HB3 -0.00 0.00 0.04 -0.04 1.80 1.80 1le9A1 ARG 133 HG2 -0.03 0.05 -0.11 -0.04 1.67 1.54 1le9A1 ARG 133 HG3 0.02 -0.08 -0.00 -0.04 1.67 1.56 1le9A1 ARG 133 HD2 -0.01 -0.17 0.22 -0.04 3.22 3.22 1le9A1 ARG 133 HD3 -0.07 -0.07 0.10 -0.04 3.22 3.14 1le9A1 ILE 134 H -0.01 0.25 -0.43 -0.55 8.25 7.50 1le9A1 ILE 134 HA -0.02 0.08 0.65 -0.75 4.18 4.14 1le9A1 ILE 134 HB -0.01 -0.06 0.04 -0.04 1.89 1.82 1le9A1 ILE 134 HG12 -0.01 0.09 0.04 -0.04 1.49 1.57 1le9A1 ILE 134 HG13 -0.01 -0.15 0.14 -0.04 1.21 1.16 1le9A1 ILE 134 HG23 -0.00 0.04 0.02 -0.04 0.93 0.95 1le9A1 ILE 134 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.85 1le9A1 GLN 135 H -0.01 0.30 -0.02 -0.55 8.47 8.20 1le9A1 GLN 135 HA -0.00 -0.05 0.32 -0.75 4.36 3.88 1le9A1 GLN 135 HB2 -0.00 -0.11 0.18 -0.04 2.15 2.19 1le9A1 GLN 135 HB3 -0.00 0.12 0.25 -0.04 2.02 2.35 1le9A1 GLN 135 HG2 0.00 0.09 0.16 -0.04 2.40 2.61 1le9A1 GLN 135 HG3 0.01 0.11 -0.40 -0.04 2.39 2.07 1le9A1 GLN 135 HE21 0.00 -0.08 -0.00 -0.04 6.97 6.84 1le9A1 GLN 135 HE22 -0.00 0.04 -0.02 -0.04 7.69 7.67 1le9A1 THR 136 H 0.01 0.27 -1.26 -0.55 8.28 6.75 1le9A1 THR 136 HA 0.02 0.07 0.87 -0.75 4.39 4.60 1le9A1 THR 136 HB 0.04 -0.08 -0.17 -0.04 4.32 4.06 1le9A1 THR 136 HG23 0.08 0.06 -0.39 -0.04 1.22 0.93 1le9A1 ASN 137 H -0.02 1.03 0.08 -0.55 8.53 9.08 1le9A1 ASN 137 HA -0.05 -0.08 0.49 -0.75 4.76 4.36 1le9A1 ASN 137 HB2 -0.06 0.08 -0.20 -0.04 2.88 2.65 1le9A1 ASN 137 HB3 -0.09 -0.08 0.03 -0.04 2.79 2.62 1le9A1 ASN 137 HD21 -0.03 -0.06 -0.05 -0.04 7.03 6.85 1le9A1 ASN 137 HD22 -0.04 -0.01 -0.09 -0.04 7.74 7.56 1le9A1 ASN 138 H -0.04 0.26 0.13 -0.55 8.53 8.33 1le9A1 ASN 138 HA -0.07 0.02 0.64 -0.75 4.76 4.60 1le9A1 ASN 138 HB2 0.04 0.11 -0.26 -0.04 2.88 2.73 1le9A1 ASN 138 HB3 0.02 -0.07 0.11 -0.04 2.79 2.81 1le9A1 ASN 138 HD21 0.18 -0.06 -0.05 -0.04 7.03 7.06 1le9A1 ASN 138 HD22 0.14 0.02 -0.09 -0.04 7.74 7.77 1le9A1 ASN 139 H -0.03 0.13 0.01 -0.55 8.53 8.09 1le9A1 ASN 139 HA 0.05 0.12 0.36 -0.75 4.76 4.55 1le9A1 ASN 139 HB2 -0.04 0.41 -0.07 -0.04 2.88 3.14 1le9A1 ASN 139 HB3 -0.09 -0.05 -0.04 -0.04 2.79 2.56 1le9A1 ASN 139 HD21 0.04 0.30 0.01 -0.04 7.03 7.34 1le9A1 ASN 139 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.67 1le9A1 PRO 140 HA -0.05 0.07 0.31 -0.51 4.44 4.26 1le9A1 PRO 140 HB2 0.05 0.03 -0.07 -0.04 2.28 2.25 1le9A1 PRO 140 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 1le9A1 PRO 140 HG2 0.39 0.15 -0.17 -0.04 2.03 2.35 1le9A1 PRO 140 HG3 0.15 0.06 -0.14 -0.04 2.03 2.05 1le9A1 PRO 140 HD2 0.09 0.17 0.03 -0.04 3.68 3.93 1le9A1 PRO 140 HD3 0.04 0.11 0.09 -0.04 3.65 3.85 1le9A1 PHE 141 H 0.27 0.02 -0.80 -0.55 8.34 7.28 1le9A1 PHE 141 HA 0.04 0.22 0.82 -0.75 4.62 4.95 1le9A1 PHE 141 HB2 0.05 0.07 -0.05 -0.04 3.15 3.18 1le9A1 PHE 141 HB3 0.05 -0.03 0.11 -0.04 3.06 3.15 1le9A1 PHE 141 HD2 0.02 -0.09 -0.24 -0.04 7.28 6.93 1le9A1 PHE 141 HE2 -0.04 -0.04 -0.15 -0.04 7.38 7.10 1le9A1 PHE 141 HZ -0.09 -0.10 -0.21 -0.04 7.32 6.88 1le9A1 HIS 142 H 0.10 0.65 0.09 -0.55 8.41 8.71 1le9A1 HIS 142 HA 0.03 0.04 0.28 -0.75 4.63 4.23 1le9A1 HIS 142 HB2 -0.00 0.00 -0.07 -0.04 3.26 3.16 1le9A1 HIS 142 HB3 0.02 0.04 -0.00 -0.04 3.20 3.21 1le9A1 HIS 142 HD2 -0.01 0.01 -0.03 -0.04 6.97 6.89 1le9A1 HIS 142 HE1 0.00 -0.06 -0.03 -0.04 7.75 7.61 1le9A1 VAL 143 H 0.14 -0.07 -0.64 -0.55 8.24 7.12 1le9A1 VAL 143 HA 0.11 0.10 0.39 -0.75 4.13 3.98 1le9A1 VAL 143 HB 0.08 -0.07 -0.06 -0.04 2.12 2.03 1le9A1 VAL 143 HG13 0.02 0.04 -0.29 -0.04 0.97 0.70 1le9A1 VAL 143 HG23 0.08 0.00 -0.25 -0.04 0.95 0.74 1le9A1 PRO 144 HA 0.08 0.04 0.39 -0.51 4.44 4.43 1le9A1 PRO 144 HB2 0.02 -0.07 0.02 -0.04 2.28 2.21 1le9A1 PRO 144 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 1le9A1 PRO 144 HG2 0.03 0.02 0.08 -0.04 2.03 2.12 1le9A1 PRO 144 HG3 0.05 0.09 0.12 -0.04 2.03 2.25 1le9A1 PRO 144 HD2 0.04 0.07 0.15 -0.04 3.68 3.90 1le9A1 PRO 144 HD3 0.08 0.25 0.26 -0.04 3.65 4.19 1le9A1 ILE 145 H 0.03 0.15 0.18 -0.55 8.25 8.06 1le9A1 ILE 145 HA 0.02 0.21 0.44 -0.75 4.18 4.10 1le9A1 ILE 145 HB 0.02 -0.05 0.08 -0.04 1.89 1.90 1le9A1 ILE 145 HG12 0.02 -0.03 0.11 -0.04 1.49 1.55 1le9A1 ILE 145 HG13 0.01 0.00 0.04 -0.04 1.21 1.22 1le9A1 ILE 145 HG23 0.01 0.01 -0.04 -0.04 0.93 0.87 1le9A1 ILE 145 HD13 -0.01 0.04 0.01 -0.04 0.88 0.87 1le9A1 GLU 146 H 0.02 0.08 -0.21 -0.55 8.60 7.94 1le9A1 GLU 146 HA 0.01 0.10 0.36 -0.75 4.29 4.01 1le9A1 GLU 146 HB2 0.00 0.05 -0.10 -0.04 2.09 2.00 1le9A1 GLU 146 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 1le9A1 GLU 146 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1le9A1 GLU 146 HG3 0.01 -0.08 0.04 -0.04 2.34 2.27 1le9A1 GLU 147 H 0.01 0.31 -0.66 -0.55 8.60 7.71 1le9A1 GLU 147 HA -0.04 0.17 0.80 -0.75 4.29 4.47 1le9A1 GLU 147 HB2 -0.01 0.22 -0.04 -0.04 2.09 2.22 1le9A1 GLU 147 HB3 -0.05 0.02 0.08 -0.04 1.99 2.00 1le9A1 GLU 147 HG2 -0.03 0.02 -0.09 -0.04 2.34 2.20 1le9A1 GLU 147 HG3 -0.00 -0.15 -0.18 -0.04 2.34 1.96 1le9A1 GLN 148 H 0.02 0.16 -0.38 -0.55 8.47 7.72 1le9A1 GLN 148 HA 0.10 0.12 0.45 -0.75 4.36 4.28 1le9A1 GLN 148 HB2 0.03 0.15 0.25 -0.04 2.15 2.54 1le9A1 GLN 148 HB3 0.05 -0.04 0.22 -0.04 2.02 2.21 1le9A1 GLN 148 HG2 0.04 0.02 -0.11 -0.04 2.40 2.30 1le9A1 GLN 148 HG3 0.02 -0.06 -0.06 -0.04 2.39 2.25 1le9A1 GLN 148 HE21 0.01 0.23 0.06 -0.04 6.97 7.22 1le9A1 GLN 148 HE22 -0.00 -0.06 -0.01 -0.04 7.69 7.58 1le9A1 ARG 149 H 0.02 0.35 -0.94 -0.55 8.46 7.33 1le9A1 ARG 149 HA 0.29 0.09 0.46 -0.75 4.34 4.43 1le9A1 ARG 149 HB2 0.06 -0.16 0.07 -0.04 1.90 1.83 1le9A1 ARG 149 HB3 0.06 0.11 -0.10 -0.04 1.80 1.83 1le9A1 ARG 149 HG2 0.02 -0.01 -0.39 -0.04 1.67 1.25 1le9A1 ARG 149 HG3 0.01 -0.01 -0.21 -0.04 1.67 1.42 1le9A1 ARG 149 HD2 0.02 -0.07 -0.07 -0.04 3.22 3.05 1le9A1 ARG 149 HD3 0.02 0.05 -0.14 -0.04 3.22 3.12 1le9A1 GLY 150 H 0.11 0.05 0.11 -0.55 8.43 8.15 1le9A1 GLY 150 HA2 0.02 -0.05 0.31 -0.51 4.01 3.77 1le9A1 GLY 150 HA3 -0.03 0.22 0.79 -0.51 4.01 4.48 1le9A1 ASP 151 H -0.04 0.08 0.14 -0.55 8.40 8.04 1le9A1 ASP 151 HA 0.05 -0.01 0.49 -0.75 4.63 4.41 1le9A1 ASP 151 HB2 -0.05 0.01 0.15 -0.04 2.71 2.78 1le9A1 ASP 151 HB3 -0.03 0.03 -0.04 -0.04 2.70 2.61 1le9A1 TYR 152 H 0.13 0.17 0.23 -0.55 8.29 8.27 1le9A1 TYR 152 HA -0.10 0.19 0.74 -0.75 4.56 4.64 1le9A1 TYR 152 HB2 -0.15 -0.09 0.01 -0.04 3.06 2.79 1le9A1 TYR 152 HB3 -0.28 0.05 -0.06 -0.04 2.98 2.65 1le9A1 TYR 152 HD2 -0.22 0.06 -0.13 -0.04 7.15 6.82 1le9A1 TYR 152 HE2 -0.11 -0.03 -0.22 -0.04 6.85 6.46 1le9A1 ASP 153 H 0.04 0.21 0.16 -0.55 8.40 8.25 1le9A1 ASP 153 HA 0.03 0.08 0.74 -0.75 4.63 4.73 1le9A1 ASP 153 HB2 0.01 0.05 0.09 -0.04 2.71 2.81 1le9A1 ASP 153 HB3 0.04 0.07 0.22 -0.04 2.70 2.99 1le9A1 LEU 154 H 0.04 0.14 0.17 -0.55 8.37 8.18 1le9A1 LEU 154 HA 0.13 0.30 0.86 -0.75 4.35 4.89 1le9A1 LEU 154 HB2 0.06 -0.03 0.05 -0.04 1.64 1.67 1le9A1 LEU 154 HB3 0.25 0.02 0.14 -0.04 1.64 2.01 1le9A1 LEU 154 HG 0.01 0.05 -0.32 -0.04 1.64 1.34 1le9A1 LEU 154 HD13 0.03 -0.02 0.07 -0.04 0.93 0.97 1le9A1 LEU 154 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.84 1le9A1 ASN 155 H -0.02 0.06 -0.11 -0.55 8.53 7.91 1le9A1 ASN 155 HA -0.46 0.18 0.98 -0.75 4.76 4.71 1le9A1 ASN 155 HB2 -0.02 0.06 0.03 -0.04 2.88 2.91 1le9A1 ASN 155 HB3 -0.09 0.05 0.20 -0.04 2.79 2.91 1le9A1 ASN 155 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.93 1le9A1 ASN 155 HD22 -0.01 0.07 -0.03 -0.04 7.74 7.74 1le9A1 ALA 156 H -0.06 0.18 -0.17 -0.55 8.40 7.80 1le9A1 ALA 156 HA -0.31 0.49 1.03 -0.75 4.34 4.80 1le9A1 ALA 156 HB3 -0.17 -0.01 -0.02 -0.04 1.41 1.17 1le9A1 VAL 157 H -0.22 0.66 0.34 -0.55 8.24 8.47 1le9A1 VAL 157 HA -0.16 0.12 0.67 -0.75 4.13 4.01 1le9A1 VAL 157 HB -0.19 0.04 -0.07 -0.04 2.12 1.86 1le9A1 VAL 157 HG13 -0.81 -0.04 -0.35 -0.04 0.97 -0.27 1le9A1 VAL 157 HG23 0.01 0.00 -0.22 -0.04 0.95 0.70 1le9A1 ARG 158 H -0.05 0.69 0.31 -0.55 8.46 8.86 1le9A1 ARG 158 HA -0.05 0.31 0.89 -0.75 4.34 4.73 1le9A1 ARG 158 HB2 0.05 0.19 -0.02 -0.04 1.90 2.07 1le9A1 ARG 158 HB3 -0.01 -0.09 -0.02 -0.04 1.80 1.63 1le9A1 ARG 158 HG2 0.00 0.42 -0.18 -0.04 1.67 1.87 1le9A1 ARG 158 HG3 -0.03 -0.18 -0.36 -0.04 1.67 1.05 1le9A1 ARG 158 HD2 0.18 0.16 -0.02 -0.04 3.22 3.50 1le9A1 ARG 158 HD3 0.04 -0.09 -0.13 -0.04 3.22 2.99 1le9A1 LEU 159 H -0.07 0.30 0.27 -0.55 8.37 8.33 1le9A1 LEU 159 HA -0.17 0.22 0.93 -0.75 4.35 4.57 1le9A1 LEU 159 HB2 -0.13 -0.05 0.18 -0.04 1.64 1.60 1le9A1 LEU 159 HB3 -0.47 0.03 -0.01 -0.04 1.64 1.14 1le9A1 LEU 159 HG -0.10 0.03 -0.08 -0.04 1.64 1.45 1le9A1 LEU 159 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.82 1le9A1 LEU 159 HD23 -0.19 0.00 -0.13 -0.04 0.89 0.54 1le9A1 CYS 160 H -0.30 0.77 0.48 -0.55 8.50 8.91 1le9A1 CYS 160 HA -0.13 0.37 0.98 -0.75 4.58 5.05 1le9A1 CYS 160 HB2 0.06 0.05 -0.19 -0.04 2.97 2.84 1le9A1 CYS 160 HB3 -0.03 -0.04 0.01 -0.04 2.97 2.87 1le9A1 PHE 161 H 0.04 0.05 0.15 -0.55 8.34 8.02 1le9A1 PHE 161 HA -0.03 0.24 1.05 -0.75 4.62 5.12 1le9A1 PHE 161 HB2 -0.02 0.02 0.15 -0.04 3.15 3.26 1le9A1 PHE 161 HB3 -0.00 0.02 0.02 -0.04 3.06 3.06 1le9A1 PHE 161 HD2 -0.07 0.07 -0.12 -0.04 7.28 7.12 1le9A1 PHE 161 HE2 -0.36 -0.00 -0.14 -0.04 7.38 6.83 1le9A1 PHE 161 HZ -0.05 -0.02 -0.15 -0.04 7.32 7.07 1le9A1 GLN 162 H 0.01 0.31 -0.01 -0.55 8.47 8.23 1le9A1 GLN 162 HA -0.03 0.14 0.48 -0.75 4.36 4.19 1le9A1 GLN 162 HB2 -0.02 -0.01 0.28 -0.04 2.15 2.36 1le9A1 GLN 162 HB3 -0.05 0.02 0.11 -0.04 2.02 2.06 1le9A1 GLN 162 HG2 -0.05 -0.06 0.07 -0.04 2.40 2.32 1le9A1 GLN 162 HG3 -0.02 0.11 0.13 -0.04 2.39 2.56 1le9A1 GLN 162 HE21 -0.08 -0.05 -0.07 -0.04 6.97 6.73 1le9A1 GLN 162 HE22 -0.06 0.05 -0.04 -0.04 7.69 7.59 1le9A1 VAL 163 H 0.06 0.63 0.15 -0.55 8.24 8.53 1le9A1 VAL 163 HA 0.08 0.04 0.80 -0.75 4.13 4.30 1le9A1 VAL 163 HB 0.12 -0.11 -0.08 -0.04 2.12 2.00 1le9A1 VAL 163 HG13 0.03 0.08 0.00 -0.04 0.97 1.04 1le9A1 VAL 163 HG23 0.05 0.02 -0.23 -0.04 0.95 0.75 1le9A1 THR 164 H 0.03 0.30 0.22 -0.55 8.28 8.29 1le9A1 THR 164 HA -0.03 0.02 1.07 -0.75 4.39 4.70 1le9A1 THR 164 HB -0.00 -0.08 0.04 -0.04 4.32 4.23 1le9A1 THR 164 HG23 -0.03 0.00 -0.35 -0.04 1.22 0.80 1le9A1 VAL 165 H -0.09 0.78 0.28 -0.55 8.24 8.67 1le9A1 VAL 165 HA -0.04 0.04 0.84 -0.75 4.13 4.21 1le9A1 VAL 165 HB -0.39 -0.11 0.20 -0.04 2.12 1.78 1le9A1 VAL 165 HG13 -0.07 -0.02 -0.27 -0.04 0.97 0.58 1le9A1 VAL 165 HG23 -0.48 0.13 -0.05 -0.04 0.95 0.51 1le9A1 ARG 166 H -0.11 0.18 0.15 -0.55 8.46 8.12 1le9A1 ARG 166 HA -0.02 0.28 0.67 -0.75 4.34 4.51 1le9A1 ARG 166 HB2 0.17 0.09 0.04 -0.04 1.90 2.15 1le9A1 ARG 166 HB3 0.06 -0.12 0.12 -0.04 1.80 1.82 1le9A1 ARG 166 HG2 0.14 0.13 0.04 -0.04 1.67 1.94 1le9A1 ARG 166 HG3 0.12 -0.00 0.02 -0.04 1.67 1.77 1le9A1 ARG 166 HD2 0.03 -0.03 -0.15 -0.04 3.22 3.03 1le9A1 ARG 166 HD3 0.02 -0.01 -0.31 -0.04 3.22 2.88 1le9A1 ASP 167 H 0.01 -0.10 0.12 -0.55 8.40 7.88 1le9A1 ASP 167 HA -0.04 0.28 0.71 -0.75 4.63 4.82 1le9A1 ASP 167 HB2 -0.01 -0.17 0.08 -0.04 2.71 2.58 1le9A1 ASP 167 HB3 0.00 -0.16 0.09 -0.04 2.70 2.59 1le9A1 PRO 168 HA 0.07 0.13 0.41 -0.51 4.44 4.54 1le9A1 PRO 168 HB2 0.02 0.02 0.02 -0.04 2.28 2.30 1le9A1 PRO 168 HB3 0.03 0.05 0.12 -0.04 2.02 2.17 1le9A1 PRO 168 HG2 0.01 -0.06 0.06 -0.04 2.03 2.00 1le9A1 PRO 168 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1le9A1 PRO 168 HD2 0.00 0.04 0.20 -0.04 3.68 3.88 1le9A1 PRO 168 HD3 0.01 0.19 0.15 -0.04 3.65 3.96 1le9A1 ALA 169 H 0.02 -0.12 -0.55 -0.55 8.40 7.20 1le9A1 ALA 169 HA 0.03 0.22 0.79 -0.75 4.34 4.62 1le9A1 ALA 169 HB3 0.01 -0.03 0.07 -0.04 1.41 1.43 1le9A1 GLY 170 H 0.02 0.05 0.03 -0.55 8.43 7.99 1le9A1 GLY 170 HA2 0.03 0.24 0.71 -0.51 4.01 4.49 1le9A1 GLY 170 HA3 0.02 0.04 0.35 -0.51 4.01 3.91 1le9A1 ARG 171 H 0.01 -0.03 0.13 -0.55 8.46 8.01 1le9A1 ARG 171 HA 0.00 0.28 0.92 -0.75 4.34 4.79 1le9A1 ARG 171 HB2 -0.00 -0.14 0.05 -0.04 1.90 1.77 1le9A1 ARG 171 HB3 -0.01 0.12 -0.02 -0.04 1.80 1.85 1le9A1 ARG 171 HG2 -0.00 0.02 0.01 -0.04 1.67 1.66 1le9A1 ARG 171 HG3 -0.00 0.09 0.07 -0.04 1.67 1.79 1le9A1 ARG 171 HD2 0.00 -0.05 -0.05 -0.04 3.22 3.08 1le9A1 ARG 171 HD3 0.00 0.03 -0.04 -0.04 3.22 3.17 1le9A1 PRO 172 HA -0.02 0.24 0.50 -0.51 4.44 4.65 1le9A1 PRO 172 HB2 -0.01 0.03 0.13 -0.04 2.28 2.38 1le9A1 PRO 172 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 1le9A1 PRO 172 HG2 -0.01 0.02 0.12 -0.04 2.03 2.11 1le9A1 PRO 172 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1le9A1 PRO 172 HD2 -0.01 0.04 0.19 -0.04 3.68 3.87 1le9A1 PRO 172 HD3 -0.00 0.15 0.12 -0.04 3.65 3.88 1le9A1 LEU 173 H -0.05 0.46 0.18 -0.55 8.37 8.42 1le9A1 LEU 173 HA -0.04 -0.03 0.51 -0.75 4.35 4.03 1le9A1 LEU 173 HB2 -0.05 -0.26 -0.25 -0.04 1.64 1.04 1le9A1 LEU 173 HB3 -0.11 0.42 -0.30 -0.04 1.64 1.61 1le9A1 LEU 173 HG -0.04 -0.09 -0.05 -0.04 1.64 1.42 1le9A1 LEU 173 HD13 -0.06 -0.01 0.07 -0.04 0.93 0.88 1le9A1 LEU 173 HD23 -0.08 0.04 -0.35 -0.04 0.89 0.45 1le9A1 LEU 174 H -0.03 0.00 0.18 -0.55 8.37 7.97 1le9A1 LEU 174 HA -0.04 -0.03 0.60 -0.75 4.35 4.13 1le9A1 LEU 174 HB2 -0.03 -0.04 -0.00 -0.04 1.64 1.53 1le9A1 LEU 174 HB3 -0.03 0.05 -0.06 -0.04 1.64 1.55 1le9A1 LEU 174 HG -0.02 -0.01 -0.07 -0.04 1.64 1.49 1le9A1 LEU 174 HD13 -0.02 -0.03 0.17 -0.04 0.93 1.01 1le9A1 LEU 174 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1le9A1 LEU 175 H -0.03 0.57 0.42 -0.55 8.37 8.78 1le9A1 LEU 175 HA -0.03 0.06 0.99 -0.75 4.35 4.62 1le9A1 LEU 175 HB2 -0.04 0.30 0.03 -0.04 1.64 1.89 1le9A1 LEU 175 HB3 -0.02 0.12 0.07 -0.04 1.64 1.77 1le9A1 LEU 175 HG 0.02 0.09 0.03 -0.04 1.64 1.74 1le9A1 LEU 175 HD13 0.01 0.02 -0.23 -0.04 0.93 0.68 1le9A1 LEU 175 HD23 0.02 -0.06 0.19 -0.04 0.89 0.99 1le9A1 THR 176 H -0.01 0.02 0.15 -0.55 8.28 7.89 1le9A1 THR 176 HA -0.08 0.07 0.37 -0.75 4.39 4.00 1le9A1 THR 176 HB 0.00 -0.08 0.17 -0.04 4.32 4.36 1le9A1 THR 176 HG23 -0.05 0.06 -0.12 -0.04 1.22 1.06 1le9A1 PRO 177 HA -0.03 0.18 0.28 -0.51 4.44 4.36 1le9A1 PRO 177 HB2 -0.74 0.02 -0.05 -0.04 2.28 1.47 1le9A1 PRO 177 HB3 -0.22 -0.14 -0.04 -0.04 2.02 1.57 1le9A1 PRO 177 HG2 -0.40 0.37 0.18 -0.04 2.03 2.13 1le9A1 PRO 177 HG3 -0.16 -0.03 0.10 -0.04 2.03 1.90 1le9A1 PRO 177 HD2 -0.29 0.06 0.18 -0.04 3.68 3.60 1le9A1 PRO 177 HD3 -0.14 0.12 0.19 -0.04 3.65 3.79 1le9A1 VAL 178 H 0.08 -0.09 0.16 -0.55 8.24 7.85 1le9A1 VAL 178 HA 0.11 0.10 0.65 -0.75 4.13 4.23 1le9A1 VAL 178 HB 0.06 0.02 -0.04 -0.04 2.12 2.12 1le9A1 VAL 178 HG13 0.03 0.08 -0.03 -0.04 0.97 1.02 1le9A1 VAL 178 HG23 0.11 0.00 -0.09 -0.04 0.95 0.92 1le9A1 LEU 179 H 0.06 0.13 0.11 -0.55 8.37 8.12 1le9A1 LEU 179 HA 0.00 0.31 0.62 -0.75 4.35 4.52 1le9A1 LEU 179 HB2 -0.12 -0.04 -0.01 -0.04 1.64 1.42 1le9A1 LEU 179 HB3 -0.07 0.10 -0.05 -0.04 1.64 1.57 1le9A1 LEU 179 HG -0.78 0.09 -0.08 -0.04 1.64 0.83 1le9A1 LEU 179 HD13 -0.10 -0.01 -0.20 -0.04 0.93 0.57 1le9A1 LEU 179 HD23 -0.05 -0.06 -0.00 -0.04 0.89 0.74 1le9A1 SER 180 H -0.04 0.57 0.44 -0.55 8.46 8.89 1le9A1 SER 180 HA -0.01 0.01 0.70 -0.75 4.49 4.43 1le9A1 SER 180 HB2 0.08 -0.01 0.15 -0.04 3.95 4.13 1le9A1 SER 180 HB3 0.08 0.01 0.14 -0.04 3.93 4.12 1le9A1 HIS 181 H -0.14 0.00 0.16 -0.55 8.41 7.90 1le9A1 HIS 181 HA 0.04 0.00 0.30 -0.75 4.63 4.22 1le9A1 HIS 181 HB2 0.06 0.01 0.03 -0.04 3.26 3.32 1le9A1 HIS 181 HB3 0.08 0.10 0.04 -0.04 3.20 3.38 1le9A1 HIS 181 HD2 0.06 0.03 0.07 -0.04 6.97 7.09 1le9A1 HIS 181 HE1 0.04 -0.03 0.04 -0.04 7.75 7.76 1le9A1 PRO 182 HA -0.13 0.16 0.46 -0.51 4.44 4.41 1le9A1 PRO 182 HB2 0.28 -0.03 -0.04 -0.04 2.28 2.45 1le9A1 PRO 182 HB3 -0.39 -0.04 0.06 -0.04 2.02 1.61 1le9A1 PRO 182 HG2 0.21 -0.01 0.05 -0.04 2.03 2.23 1le9A1 PRO 182 HG3 0.08 0.06 0.05 -0.04 2.03 2.17 1le9A1 PRO 182 HD2 0.22 0.06 0.16 -0.04 3.68 4.08 1le9A1 PRO 182 HD3 0.27 0.07 0.19 -0.04 3.65 4.13 1le9A1 ILE 183 H -0.42 0.26 0.37 -0.55 8.25 7.91 1le9A1 ILE 183 HA 0.14 0.33 0.78 -0.75 4.18 4.67 1le9A1 ILE 183 HB -0.05 -0.03 0.04 -0.04 1.89 1.82 1le9A1 ILE 183 HG12 0.06 0.50 0.08 -0.04 1.49 2.08 1le9A1 ILE 183 HG13 0.00 0.18 -0.38 -0.04 1.21 0.97 1le9A1 ILE 183 HG23 0.08 -0.05 -0.17 -0.04 0.93 0.76 1le9A1 ILE 183 HD13 -0.04 -0.09 -0.07 -0.04 0.88 0.64 1le9A1 PHE 184 H 0.44 0.40 0.17 -0.55 8.34 8.80 1le9A1 PHE 184 HA 0.05 0.31 1.25 -0.75 4.62 5.48 1le9A1 PHE 184 HB2 0.03 -0.03 0.03 -0.04 3.15 3.14 1le9A1 PHE 184 HB3 -0.02 0.06 0.12 -0.04 3.06 3.18 1le9A1 PHE 184 HD2 0.02 0.07 -0.23 -0.04 7.28 7.10 1le9A1 PHE 184 HE2 0.02 0.02 -0.17 -0.04 7.38 7.20 1le9A1 PHE 184 HZ 0.02 0.00 -0.07 -0.04 7.32 7.23 1le9A1 ASP 185 H -0.27 0.49 0.29 -0.55 8.40 8.36 1le9A1 ASP 185 HA -0.03 -0.09 0.48 -0.75 4.63 4.23 1le9A1 ASP 185 HB2 -1.10 0.12 0.27 -0.04 2.71 1.97 1le9A1 ASP 185 HB3 -0.28 -0.08 0.15 -0.04 2.70 2.45 1le9A1 ASN 186 H 0.14 -0.02 0.45 -0.55 8.53 8.56 1le9A1 ASN 186 HA 0.05 0.17 0.46 -0.75 4.76 4.68 1le9A1 ASN 186 HB2 0.09 0.76 -0.15 -0.04 2.88 3.54 1le9A1 ASN 186 HB3 0.07 -0.21 -0.01 -0.04 2.79 2.59 1le9A1 ASN 186 HD21 0.03 -0.12 0.05 -0.04 7.03 6.95 1le9A1 ASN 186 HD22 0.05 0.15 0.04 -0.04 7.74 7.93 1le9A1 ARG 187 H 0.05 -0.07 0.04 -0.55 8.46 7.94 1le9A1 ARG 187 HA 0.03 0.10 0.34 -0.75 4.34 4.06 1le9A1 ARG 187 HB2 0.06 -0.06 0.14 -0.04 1.90 2.00 1le9A1 ARG 187 HB3 0.04 0.01 -0.05 -0.04 1.80 1.76 1le9A1 ARG 187 HG2 0.04 0.03 0.03 -0.04 1.67 1.73 1le9A1 ARG 187 HG3 0.07 -0.01 0.03 -0.04 1.67 1.72 1le9A1 ARG 187 HD2 0.10 -0.03 -0.01 -0.04 3.22 3.25 1le9A1 ARG 187 HD3 0.06 -0.01 -0.00 -0.04 3.22 3.22 1le9A1 ALA 188 H -0.04 0.00 -0.27 -0.55 8.40 7.55 1le9A1 ALA 188 HA -0.01 0.06 0.30 -0.75 4.34 3.93 1le9A1 ALA 188 HB3 -0.04 0.03 0.02 -0.04 1.41 1.39 1le9A1 PRO 189 HA -0.00 0.19 0.34 -0.51 4.44 4.46 1le9A1 PRO 189 HB2 -0.00 -0.06 -0.05 -0.04 2.28 2.13 1le9A1 PRO 189 HB3 -0.00 0.04 0.00 -0.04 2.02 2.01 1le9A1 PRO 189 HG2 0.00 -0.04 0.04 -0.04 2.03 1.99 1le9A1 PRO 189 HG3 0.00 0.13 0.11 -0.04 2.03 2.23 1le9A1 PRO 189 HD2 -0.00 0.00 0.13 -0.04 3.68 3.77 1le9A1 PRO 189 HD3 0.00 0.12 0.13 -0.04 3.65 3.86 1le9A1 ASN 190 H -0.01 0.03 -0.95 -0.55 8.53 7.05 1le9A1 ASN 190 HA -0.02 0.23 0.75 -0.75 4.76 4.97 1le9A1 ASN 190 HB2 -0.01 -0.01 0.15 -0.04 2.88 2.96 1le9A1 ASN 190 HB3 -0.01 -0.02 -0.18 -0.04 2.79 2.54 1le9A1 ASN 190 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.89 1le9A1 ASN 190 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 1le9A1 THR 191 H -0.02 0.28 0.18 -0.55 8.28 8.17 1le9A1 THR 191 HA -0.03 0.09 0.71 -0.75 4.39 4.41 1le9A1 THR 191 HB -0.01 0.12 0.05 -0.04 4.32 4.44 1le9A1 THR 191 HG23 0.15 -0.02 0.11 -0.04 1.22 1.43 1le9A1 ALA 192 H -0.02 -0.23 0.11 -0.55 8.40 7.72 1le9A1 ALA 192 HA 0.00 0.06 0.44 -0.75 4.34 4.09 1le9A1 ALA 192 HB3 -0.00 0.07 -0.03 -0.04 1.41 1.41 1le9A1 GLU 193 H -0.00 0.13 0.08 -0.55 8.60 8.26 1le9A1 GLU 193 HA -0.04 0.11 0.59 -0.75 4.29 4.20 1le9A1 GLU 193 HB2 -0.01 0.17 0.02 -0.04 2.09 2.23 1le9A1 GLU 193 HB3 0.00 -0.05 0.14 -0.04 1.99 2.04 1le9A1 GLU 193 HG2 0.00 -0.07 -0.07 -0.04 2.34 2.16 1le9A1 GLU 193 HG3 -0.01 0.03 -0.50 -0.04 2.34 1.81 1le9A1 LEU 194 H -0.03 0.18 0.04 -0.55 8.37 8.01 1le9A1 LEU 194 HA -0.01 0.10 0.41 -0.75 4.35 4.10 1le9A1 LEU 194 HB2 -0.03 0.02 0.00 -0.04 1.64 1.59 1le9A1 LEU 194 HB3 -0.01 -0.06 -0.01 -0.04 1.64 1.52 1le9A1 LEU 194 HG -0.01 0.02 -0.11 -0.04 1.64 1.49 1le9A1 LEU 194 HD13 -0.02 0.02 -0.11 -0.04 0.93 0.77 1le9A1 LEU 194 HD23 -0.02 0.02 -0.40 -0.04 0.89 0.44 1le9A1 LYS 195 H -0.00 0.20 0.25 -0.55 8.42 8.31 1le9A1 LYS 195 HA 0.01 0.17 0.93 -0.75 4.32 4.67 1le9A1 LYS 195 HB2 0.01 -0.04 0.10 -0.04 1.87 1.89 1le9A1 LYS 195 HB3 0.01 -0.02 -0.04 -0.04 1.79 1.70 1le9A1 LYS 195 HG2 0.00 0.09 -0.32 -0.04 1.46 1.19 1le9A1 LYS 195 HG3 0.01 -0.01 -0.04 -0.04 1.46 1.39 1le9A1 LYS 195 HD2 0.01 -0.02 0.00 -0.04 1.69 1.65 1le9A1 LYS 195 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 1le9A1 LYS 195 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 1le9A1 LYS 195 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1le9A1 ILE 196 H 0.01 0.26 0.06 -0.55 8.25 8.03 1le9A1 ILE 196 HA 0.02 0.13 0.82 -0.75 4.18 4.40 1le9A1 ILE 196 HB 0.03 0.03 0.02 -0.04 1.89 1.93 1le9A1 ILE 196 HG12 0.02 0.17 -0.09 -0.04 1.49 1.55 1le9A1 ILE 196 HG13 0.01 -0.09 -0.12 -0.04 1.21 0.98 1le9A1 ILE 196 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 1le9A1 ILE 196 HD13 0.02 -0.01 0.07 -0.04 0.88 0.91 1le9A1 CYS 197 H 0.03 0.20 0.15 -0.55 8.50 8.32 1le9A1 CYS 197 HA 0.02 0.08 0.51 -0.75 4.58 4.44 1le9A1 CYS 197 HB2 0.03 0.08 -0.13 -0.04 2.97 2.91 1le9A1 CYS 197 HB3 0.02 -0.01 -0.03 -0.04 2.97 2.92 1le9A1 ARG 198 H 0.04 0.40 0.05 -0.55 8.46 8.40 1le9A1 ARG 198 HA 0.04 0.06 0.35 -0.75 4.34 4.04 1le9A1 ARG 198 HB2 0.03 0.01 0.20 -0.04 1.90 2.10 1le9A1 ARG 198 HB3 0.03 0.23 -0.22 -0.04 1.80 1.80 1le9A1 ARG 198 HG2 0.04 -0.12 -0.12 -0.04 1.67 1.44 1le9A1 ARG 198 HG3 0.04 0.03 -0.37 -0.04 1.67 1.33 1le9A1 ARG 198 HD2 0.03 0.03 -0.10 -0.04 3.22 3.14 1le9A1 ARG 198 HD3 0.03 -0.05 -0.09 -0.04 3.22 3.06 1le9A1 VAL 199 H 0.05 0.28 0.21 -0.55 8.24 8.23 1le9A1 VAL 199 HA 0.09 0.23 1.12 -0.75 4.13 4.82 1le9A1 VAL 199 HB 0.10 0.01 0.03 -0.04 2.12 2.22 1le9A1 VAL 199 HG13 0.15 -0.02 -0.09 -0.04 0.97 0.97 1le9A1 VAL 199 HG23 0.09 0.00 -0.04 -0.04 0.95 0.96 1le9A1 ASN 200 H 0.08 0.29 0.31 -0.55 8.53 8.66 1le9A1 ASN 200 HA 0.01 0.09 0.56 -0.75 4.76 4.67 1le9A1 ASN 200 HB2 -0.05 0.01 0.09 -0.04 2.88 2.89 1le9A1 ASN 200 HB3 -0.02 0.01 0.16 -0.04 2.79 2.89 1le9A1 ASN 200 HD21 0.08 -0.02 0.11 -0.04 7.03 7.16 1le9A1 ASN 200 HD22 -0.23 0.07 0.07 -0.04 7.74 7.60 1le9A1 ARG 201 H 0.03 -0.03 0.18 -0.55 8.46 8.09 1le9A1 ARG 201 HA 0.02 0.05 0.51 -0.75 4.34 4.17 1le9A1 ARG 201 HB2 0.04 -0.01 0.20 -0.04 1.90 2.09 1le9A1 ARG 201 HB3 0.14 0.06 -0.04 -0.04 1.80 1.92 1le9A1 ARG 201 HG2 0.04 -0.10 0.17 -0.04 1.67 1.73 1le9A1 ARG 201 HG3 0.01 -0.03 0.09 -0.04 1.67 1.69 1le9A1 ARG 201 HD2 0.04 0.19 -0.00 -0.04 3.22 3.41 1le9A1 ARG 201 HD3 0.11 0.14 0.08 -0.04 3.22 3.51 1le9A1 ASN 202 H 0.02 -0.07 0.26 -0.55 8.53 8.20 1le9A1 ASN 202 HA 0.14 0.24 0.80 -0.75 4.76 5.19 1le9A1 ASN 202 HB2 -0.00 -0.02 0.03 -0.04 2.88 2.85 1le9A1 ASN 202 HB3 -0.03 -0.08 0.02 -0.04 2.79 2.66 1le9A1 ASN 202 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 1le9A1 ASN 202 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.65 1le9A1 SER 203 H -0.04 -0.03 0.22 -0.55 8.46 8.07 1le9A1 SER 203 HA -1.06 0.24 0.69 -0.75 4.49 3.61 1le9A1 SER 203 HB2 -0.26 -0.03 0.09 -0.04 3.95 3.71 1le9A1 SER 203 HB3 -0.29 0.02 0.07 -0.04 3.93 3.69 1le9A1 GLY 204 H -0.52 0.45 0.32 -0.55 8.43 8.14 1le9A1 GLY 204 HA2 -0.03 0.04 0.42 -0.51 4.01 3.93 1le9A1 GLY 204 HA3 0.08 0.09 0.29 -0.51 4.01 3.95 1le9A1 SER 205 H 0.09 0.13 0.08 -0.55 8.46 8.21 1le9A1 SER 205 HA 0.06 0.24 0.53 -0.75 4.49 4.57 1le9A1 SER 205 HB2 0.06 0.04 -0.02 -0.04 3.95 3.99 1le9A1 SER 205 HB3 0.05 0.05 -0.00 -0.04 3.93 3.99 1le9A1 CYS 206 H 0.09 0.35 0.19 -0.55 8.50 8.58 1le9A1 CYS 206 HA 0.13 0.05 0.34 -0.75 4.58 4.34 1le9A1 CYS 206 HB2 0.03 0.15 0.07 -0.04 2.97 3.18 1le9A1 CYS 206 HB3 -0.01 0.03 0.15 -0.04 2.97 3.10 1le9A1 LEU 207 H 0.10 -0.06 -0.60 -0.55 8.37 7.26 1le9A1 LEU 207 HA 0.08 0.10 0.43 -0.75 4.35 4.20 1le9A1 LEU 207 HB2 0.06 -0.09 0.04 -0.04 1.64 1.61 1le9A1 LEU 207 HB3 0.08 0.06 -0.09 -0.04 1.64 1.65 1le9A1 LEU 207 HG 0.04 -0.00 0.06 -0.04 1.64 1.70 1le9A1 LEU 207 HD13 0.04 -0.00 -0.00 -0.04 0.93 0.92 1le9A1 LEU 207 HD23 0.06 0.03 0.09 -0.04 0.89 1.02 1le9A1 GLY 208 H 0.22 0.60 -0.34 -0.55 8.43 8.37 1le9A1 GLY 208 HA2 0.30 -0.08 0.07 -0.51 4.01 3.78 1le9A1 GLY 208 HA3 0.23 0.10 -0.07 -0.51 4.01 3.76 1le9A1 GLY 209 H 0.15 0.12 0.09 -0.55 8.43 8.25 1le9A1 GLY 209 HA2 0.08 0.04 0.24 -0.51 4.01 3.85 1le9A1 GLY 209 HA3 0.08 0.22 0.85 -0.51 4.01 4.65 1le9A1 ASP 210 H 0.12 0.02 0.05 -0.55 8.40 8.04 1le9A1 ASP 210 HA 0.05 0.10 0.58 -0.75 4.63 4.61 1le9A1 ASP 210 HB2 0.16 -0.03 0.17 -0.04 2.71 2.97 1le9A1 ASP 210 HB3 0.08 0.13 0.07 -0.04 2.70 2.93 1le9A1 GLU 211 H 0.02 0.16 0.26 -0.55 8.60 8.49 1le9A1 GLU 211 HA -0.06 0.16 0.50 -0.75 4.29 4.13 1le9A1 GLU 211 HB2 0.04 0.03 0.12 -0.04 2.09 2.23 1le9A1 GLU 211 HB3 0.05 -0.07 0.13 -0.04 1.99 2.06 1le9A1 GLU 211 HG2 0.27 -0.06 -0.26 -0.04 2.34 2.25 1le9A1 GLU 211 HG3 0.04 0.11 -0.07 -0.04 2.34 2.38 1le9A1 ILE 212 H -0.31 0.76 0.37 -0.55 8.25 8.52 1le9A1 ILE 212 HA -0.01 0.04 0.91 -0.75 4.18 4.37 1le9A1 ILE 212 HB -1.23 0.02 -0.04 -0.04 1.89 0.60 1le9A1 ILE 212 HG12 -0.03 -0.10 -0.05 -0.04 1.49 1.27 1le9A1 ILE 212 HG13 -0.15 0.22 -0.65 -0.04 1.21 0.59 1le9A1 ILE 212 HG23 -0.10 -0.05 -0.22 -0.04 0.93 0.52 1le9A1 ILE 212 HD13 -0.04 -0.00 -0.20 -0.04 0.88 0.60 1le9A1 PHE 213 H 0.19 0.07 0.24 -0.55 8.34 8.28 1le9A1 PHE 213 HA -0.06 0.30 1.03 -0.75 4.62 5.14 1le9A1 PHE 213 HB2 -0.04 -0.11 0.22 -0.04 3.15 3.18 1le9A1 PHE 213 HB3 -0.03 0.05 0.03 -0.04 3.06 3.08 1le9A1 PHE 213 HD2 -0.07 -0.09 -0.35 -0.04 7.28 6.73 1le9A1 PHE 213 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.19 1le9A1 PHE 213 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.19 1le9A1 LEU 214 H 0.03 0.85 0.33 -0.55 8.37 9.02 1le9A1 LEU 214 HA 0.13 0.19 1.06 -0.75 4.35 4.97 1le9A1 LEU 214 HB2 0.50 -0.04 -0.12 -0.04 1.64 1.94 1le9A1 LEU 214 HB3 0.14 -0.07 0.11 -0.04 1.64 1.77 1le9A1 LEU 214 HG 0.12 0.07 -0.11 -0.04 1.64 1.68 1le9A1 LEU 214 HD13 0.11 -0.01 -0.18 -0.04 0.93 0.82 1le9A1 LEU 214 HD23 0.02 -0.02 -0.46 -0.04 0.89 0.39 1le9A1 LEU 215 H 0.08 0.80 0.37 -0.55 8.37 9.07 1le9A1 LEU 215 HA 0.04 0.15 0.89 -0.75 4.35 4.68 1le9A1 LEU 215 HB2 0.05 0.04 0.17 -0.04 1.64 1.86 1le9A1 LEU 215 HB3 0.04 0.04 0.07 -0.04 1.64 1.75 1le9A1 LEU 215 HG 0.08 -0.03 -0.07 -0.04 1.64 1.58 1le9A1 LEU 215 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1le9A1 LEU 215 HD23 0.07 0.00 -0.03 -0.04 0.89 0.89 1le9A1 CYS 216 H 0.02 0.57 0.04 -0.55 8.50 8.58 1le9A1 CYS 216 HA 0.02 -0.20 0.78 -0.75 4.58 4.42 1le9A1 CYS 216 HB2 0.00 0.27 0.19 -0.04 2.97 3.40 1le9A1 CYS 216 HB3 0.01 -0.08 -0.38 -0.04 2.97 2.49 1le9A1 ASP 217 H 0.01 0.19 0.12 -0.55 8.40 8.17 1le9A1 ASP 217 HA 0.01 0.04 0.53 -0.75 4.63 4.45 1le9A1 ASP 217 HB2 0.01 -0.10 0.20 -0.04 2.71 2.78 1le9A1 ASP 217 HB3 0.01 0.13 0.09 -0.04 2.70 2.89 1le9A1 LYS 218 H 0.01 -0.00 0.20 -0.55 8.42 8.07 1le9A1 LYS 218 HA -0.00 0.32 0.54 -0.75 4.32 4.43 1le9A1 LYS 218 HB2 0.00 -0.07 0.22 -0.04 1.87 1.98 1le9A1 LYS 218 HB3 0.00 0.00 0.11 -0.04 1.79 1.86 1le9A1 LYS 218 HG2 -0.00 -0.01 0.00 -0.04 1.46 1.41 1le9A1 LYS 218 HG3 -0.01 0.04 0.09 -0.04 1.46 1.54 1le9A1 LYS 218 HD2 -0.00 -0.06 0.02 -0.04 1.69 1.60 1le9A1 LYS 218 HD3 0.00 -0.03 0.05 -0.04 1.68 1.66 1le9A1 LYS 218 HE2 0.01 0.02 0.05 -0.04 2.99 3.03 1le9A1 LYS 218 HE3 0.00 -0.04 0.05 -0.04 2.99 2.96 1le9A1 VAL 219 H -0.00 0.48 0.43 -0.55 8.24 8.60 1le9A1 VAL 219 HA -0.00 0.21 0.77 -0.75 4.13 4.36 1le9A1 VAL 219 HB -0.00 -0.03 -0.00 -0.04 2.12 2.04 1le9A1 VAL 219 HG13 -0.01 0.10 -0.21 -0.04 0.97 0.82 1le9A1 VAL 219 HG23 0.00 -0.05 -0.39 -0.04 0.95 0.47 1le9A1 GLN 220 H -0.00 0.33 0.09 -0.55 8.47 8.35 1le9A1 GLN 220 HA 0.00 0.11 0.97 -0.75 4.36 4.68 1le9A1 GLN 220 HB2 -0.00 0.09 0.18 -0.04 2.15 2.38 1le9A1 GLN 220 HB3 -0.00 -0.10 0.05 -0.04 2.02 1.92 1le9A1 GLN 220 HG2 -0.00 0.03 -0.18 -0.04 2.40 2.20 1le9A1 GLN 220 HG3 -0.01 0.29 -0.10 -0.04 2.39 2.52 1le9A1 GLN 220 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 1le9A1 GLN 220 HE22 -0.01 -0.07 -0.02 -0.04 7.69 7.55 1le9A1 LYS 221 H 0.01 0.21 0.10 -0.55 8.42 8.19 1le9A1 LYS 221 HA 0.07 0.13 0.20 -0.75 4.32 3.97 1le9A1 LYS 221 HB2 0.06 -0.00 0.06 -0.04 1.87 1.94 1le9A1 LYS 221 HB3 0.04 0.07 0.13 -0.04 1.79 1.99 1le9A1 LYS 221 HG2 0.01 -0.01 0.12 -0.04 1.46 1.53 1le9A1 LYS 221 HG3 0.01 -0.05 0.01 -0.04 1.46 1.39 1le9A1 LYS 221 HD2 0.03 -0.07 -0.05 -0.04 1.69 1.55 1le9A1 LYS 221 HD3 0.02 0.11 0.03 -0.04 1.68 1.79 1le9A1 LYS 221 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1le9A1 LYS 221 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1le9A1 GLU 222 H 0.01 0.03 -0.27 -0.55 8.60 7.82 1le9A1 GLU 222 HA -0.01 0.04 0.40 -0.75 4.29 3.97 1le9A1 GLU 222 HB2 -0.01 0.02 -0.02 -0.04 2.09 2.04 1le9A1 GLU 222 HB3 -0.01 0.02 0.08 -0.04 1.99 2.03 1le9A1 GLU 222 HG2 -0.01 0.02 0.03 -0.04 2.34 2.35 1le9A1 GLU 222 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.28 1le9A1 ASP 223 H 0.00 0.50 -0.40 -0.55 8.40 7.95 1le9A1 ASP 223 HA -0.02 0.14 0.94 -0.75 4.63 4.94 1le9A1 ASP 223 HB2 -0.02 -0.06 -0.10 -0.04 2.71 2.49 1le9A1 ASP 223 HB3 -0.01 0.01 0.22 -0.04 2.70 2.87 1le9A1 ILE 224 H 0.00 0.35 0.05 -0.55 8.25 8.10 1le9A1 ILE 224 HA 0.00 0.13 0.65 -0.75 4.18 4.20 1le9A1 ILE 224 HB 0.02 0.04 -0.28 -0.04 1.89 1.63 1le9A1 ILE 224 HG12 0.04 0.05 -0.05 -0.04 1.49 1.49 1le9A1 ILE 224 HG13 0.01 0.02 0.01 -0.04 1.21 1.20 1le9A1 ILE 224 HG23 0.15 -0.00 -0.28 -0.04 0.93 0.76 1le9A1 ILE 224 HD13 -0.00 -0.03 -0.19 -0.04 0.88 0.61 1le9A1 GLU 225 H 0.01 0.73 0.43 -0.55 8.60 9.22 1le9A1 GLU 225 HA 0.12 0.15 0.72 -0.75 4.29 4.52 1le9A1 GLU 225 HB2 -0.05 -0.02 -0.06 -0.04 2.09 1.93 1le9A1 GLU 225 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.92 1le9A1 GLU 225 HG2 -0.07 0.27 -0.18 -0.04 2.34 2.32 1le9A1 GLU 225 HG3 -0.06 -0.07 -0.36 -0.04 2.34 1.81 1le9A1 VAL 226 H 0.06 0.24 0.12 -0.55 8.24 8.11 1le9A1 VAL 226 HA -0.05 0.17 0.89 -0.75 4.13 4.39 1le9A1 VAL 226 HB -0.44 -0.12 0.17 -0.04 2.12 1.69 1le9A1 VAL 226 HG13 -0.54 0.01 -0.22 -0.04 0.97 0.19 1le9A1 VAL 226 HG23 -0.46 0.01 -0.16 -0.04 0.95 0.30 1le9A1 TYR 227 H 0.17 1.04 0.34 -0.55 8.29 9.29 1le9A1 TYR 227 HA 0.01 0.14 0.95 -0.75 4.56 4.91 1le9A1 TYR 227 HB2 -0.02 -0.08 -0.10 -0.04 3.06 2.82 1le9A1 TYR 227 HB3 0.01 0.02 0.00 -0.04 2.98 2.97 1le9A1 TYR 227 HD2 -0.05 -0.01 -0.15 -0.04 7.15 6.90 1le9A1 TYR 227 HE2 -0.08 -0.04 -0.15 -0.04 6.85 6.54 1le9A1 PHE 228 H -0.14 0.69 0.42 -0.55 8.34 8.76 1le9A1 PHE 228 HA -0.10 0.26 1.05 -0.75 4.62 5.08 1le9A1 PHE 228 HB2 -0.43 0.14 0.17 -0.04 3.15 2.98 1le9A1 PHE 228 HB3 -0.12 0.03 0.01 -0.04 3.06 2.94 1le9A1 PHE 228 HD2 0.43 -0.06 -0.53 -0.04 7.28 7.08 1le9A1 PHE 228 HE2 -0.31 -0.05 -0.21 -0.04 7.38 6.77 1le9A1 PHE 228 HZ -0.12 -0.03 -0.20 -0.04 7.32 6.93 1le9A1 THR 229 H -0.12 0.41 0.19 -0.55 8.28 8.21 1le9A1 THR 229 HA -0.39 0.16 0.68 -0.75 4.39 4.09 1le9A1 THR 229 HB -0.01 -0.06 0.18 -0.04 4.32 4.39 1le9A1 THR 229 HG23 -0.05 0.02 -0.08 -0.04 1.22 1.08 1le9A1 GLY 230 H 0.08 0.02 0.11 -0.55 8.43 8.09 1le9A1 GLY 230 HA2 0.16 0.00 0.45 -0.51 4.01 4.11 1le9A1 GLY 230 HA3 0.37 0.15 0.69 -0.51 4.01 4.71 1le9A1 PRO 231 HA 0.09 -0.05 0.41 -0.51 4.44 4.38 1le9A1 PRO 231 HB2 0.09 0.03 0.13 -0.04 2.28 2.49 1le9A1 PRO 231 HB3 0.07 0.03 0.08 -0.04 2.02 2.15 1le9A1 PRO 231 HG2 0.06 0.05 0.09 -0.04 2.03 2.20 1le9A1 PRO 231 HG3 0.06 0.03 0.12 -0.04 2.03 2.21 1le9A1 PRO 231 HD2 0.12 0.15 0.18 -0.04 3.68 4.09 1le9A1 PRO 231 HD3 0.09 0.07 0.23 -0.04 3.65 4.00 1le9A1 GLY 232 H 0.08 0.09 0.15 -0.55 8.43 8.21 1le9A1 GLY 232 HA2 0.07 -0.04 0.35 -0.51 4.01 3.89 1le9A1 GLY 232 HA3 0.09 0.04 0.43 -0.51 4.01 4.06 1le9A1 TRP 233 H 0.23 0.73 -0.26 -0.55 7.97 8.12 1le9A1 TRP 233 HA -0.07 0.08 0.98 -0.75 4.62 4.85 1le9A1 TRP 233 HB2 -0.08 -0.08 -0.13 -0.04 3.23 2.89 1le9A1 TRP 233 HB3 0.06 0.14 0.02 -0.04 3.23 3.41 1le9A1 TRP 233 HD1 -0.26 0.02 0.07 -0.04 7.22 7.01 1le9A1 TRP 233 HE1 -0.16 0.24 -0.07 -0.04 10.20 10.16 1le9A1 TRP 233 HE3 0.17 0.21 0.03 -0.04 7.59 7.96 1le9A1 TRP 233 HZ2 0.10 0.15 -0.50 -0.04 7.44 7.15 1le9A1 TRP 233 HZ3 0.46 -0.11 -0.12 -0.04 7.13 7.32 1le9A1 TRP 233 HH2 0.86 -0.03 -0.15 -0.04 7.19 7.82 1le9A1 GLU 234 H -0.48 0.19 0.11 -0.55 8.60 7.88 1le9A1 GLU 234 HA -0.68 0.37 0.80 -0.75 4.29 4.03 1le9A1 GLU 234 HB2 -0.12 -0.08 -0.04 -0.04 2.09 1.81 1le9A1 GLU 234 HB3 -0.07 -0.03 -0.02 -0.04 1.99 1.82 1le9A1 GLU 234 HG2 -0.15 -0.01 0.05 -0.04 2.34 2.19 1le9A1 GLU 234 HG3 -0.09 0.33 -0.48 -0.04 2.34 2.05 1le9A1 ALA 235 H -0.82 0.62 0.34 -0.55 8.40 7.99 1le9A1 ALA 235 HA -0.22 0.04 0.45 -0.75 4.34 3.86 1le9A1 ALA 235 HB3 -0.40 0.04 -0.00 -0.04 1.41 1.01 1le9A1 ARG 236 H -0.12 0.21 0.20 -0.55 8.46 8.20 1le9A1 ARG 236 HA -0.15 0.26 1.16 -0.75 4.34 4.85 1le9A1 ARG 236 HB2 -0.06 -0.03 0.02 -0.04 1.90 1.79 1le9A1 ARG 236 HB3 -0.03 0.02 0.09 -0.04 1.80 1.83 1le9A1 ARG 236 HG2 0.24 0.01 -0.19 -0.04 1.67 1.70 1le9A1 ARG 236 HG3 0.16 -0.11 -0.46 -0.04 1.67 1.21 1le9A1 ARG 236 HD2 -0.05 -0.01 -0.09 -0.04 3.22 3.02 1le9A1 ARG 236 HD3 -0.05 0.01 -0.12 -0.04 3.22 3.01 1le9A1 GLY 237 H -0.28 0.35 0.22 -0.55 8.43 8.18 1le9A1 GLY 237 HA2 -0.08 0.13 0.47 -0.51 4.01 4.03 1le9A1 GLY 237 HA3 0.00 -0.05 0.24 -0.51 4.01 3.69 1le9A1 SER 238 H 0.08 0.31 0.22 -0.55 8.46 8.52 1le9A1 SER 238 HA -0.02 0.10 0.62 -0.75 4.49 4.43 1le9A1 SER 238 HB2 0.02 0.06 0.12 -0.04 3.95 4.11 1le9A1 SER 238 HB3 0.06 -0.01 0.17 -0.04 3.93 4.11 1le9A1 PHE 239 H -0.17 0.32 0.25 -0.55 8.34 8.19 1le9A1 PHE 239 HA 0.02 0.00 0.42 -0.75 4.62 4.31 1le9A1 PHE 239 HB2 0.04 0.08 0.10 -0.04 3.15 3.34 1le9A1 PHE 239 HB3 0.12 0.00 -0.07 -0.04 3.06 3.07 1le9A1 PHE 239 HD2 -0.00 0.21 -0.30 -0.04 7.28 7.15 1le9A1 PHE 239 HE2 -0.09 -0.08 -0.12 -0.04 7.38 7.05 1le9A1 PHE 239 HZ -0.06 0.07 -0.20 -0.04 7.32 7.08 1le9A1 SER 240 H 0.16 0.10 0.12 -0.55 8.46 8.29 1le9A1 SER 240 HA -0.11 0.27 0.84 -0.75 4.49 4.74 1le9A1 SER 240 HB2 0.01 -0.14 0.20 -0.04 3.95 3.98 1le9A1 SER 240 HB3 -0.00 0.08 0.07 -0.04 3.93 4.03 1le9A1 GLN 241 H 0.01 0.14 0.17 -0.55 8.47 8.24 1le9A1 GLN 241 HA 0.13 0.22 0.50 -0.75 4.36 4.45 1le9A1 GLN 241 HB2 0.02 -0.07 0.17 -0.04 2.15 2.23 1le9A1 GLN 241 HB3 0.03 0.00 0.00 -0.04 2.02 2.02 1le9A1 GLN 241 HG2 0.01 0.20 -0.04 -0.04 2.40 2.53 1le9A1 GLN 241 HG3 -0.02 -0.01 0.09 -0.04 2.39 2.40 1le9A1 GLN 241 HE21 -0.01 -0.04 0.02 -0.04 6.97 6.90 1le9A1 GLN 241 HE22 -0.03 0.10 0.03 -0.04 7.69 7.76 1le9A1 ALA 242 H 0.04 0.08 0.01 -0.55 8.40 7.99 1le9A1 ALA 242 HA 0.04 0.08 0.32 -0.75 4.34 4.03 1le9A1 ALA 242 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 1le9A1 ASP 243 H 0.12 0.13 -1.29 -0.55 8.40 6.81 1le9A1 ASP 243 HA 0.01 0.11 0.63 -0.75 4.63 4.62 1le9A1 ASP 243 HB2 0.26 0.26 0.02 -0.04 2.71 3.20 1le9A1 ASP 243 HB3 -0.01 -0.05 0.22 -0.04 2.70 2.82 1le9A1 VAL 244 H 0.06 0.74 -0.02 -0.55 8.24 8.48 1le9A1 VAL 244 HA -0.04 0.29 1.05 -0.75 4.13 4.67 1le9A1 VAL 244 HB 0.05 -0.07 0.23 -0.04 2.12 2.29 1le9A1 VAL 244 HG13 0.00 -0.05 -0.14 -0.04 0.97 0.74 1le9A1 VAL 244 HG23 0.14 0.02 -0.01 -0.04 0.95 1.06 1le9A1 HIS 245 H 0.06 0.61 0.14 -0.55 8.41 8.68 1le9A1 HIS 245 HA -0.02 0.08 0.63 -0.75 4.63 4.57 1le9A1 HIS 245 HB2 -0.05 0.04 -0.03 -0.04 3.26 3.19 1le9A1 HIS 245 HB3 -0.03 -0.01 0.03 -0.04 3.20 3.14 1le9A1 HIS 245 HD2 0.00 0.02 -0.19 -0.04 6.97 6.77 1le9A1 HIS 245 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 1le9A1 ARG 246 H -0.38 0.17 0.16 -0.55 8.46 7.86 1le9A1 ARG 246 HA -0.16 0.02 0.34 -0.75 4.34 3.79 1le9A1 ARG 246 HB2 -0.33 0.01 -0.15 -0.04 1.90 1.39 1le9A1 ARG 246 HB3 -0.13 0.05 0.19 -0.04 1.80 1.87 1le9A1 ARG 246 HG2 -0.26 0.02 0.02 -0.04 1.67 1.41 1le9A1 ARG 246 HG3 -0.16 0.02 0.07 -0.04 1.67 1.55 1le9A1 ARG 246 HD2 -0.29 0.00 0.18 -0.04 3.22 3.07 1le9A1 ARG 246 HD3 -1.07 -0.04 0.08 -0.04 3.22 2.14 1le9A1 GLN 247 H -0.05 0.07 -0.50 -0.55 8.47 7.44 1le9A1 GLN 247 HA -0.01 -0.03 0.16 -0.75 4.36 3.73 1le9A1 GLN 247 HB2 -0.01 -0.14 0.46 -0.04 2.15 2.42 1le9A1 GLN 247 HB3 -0.01 -0.06 0.25 -0.04 2.02 2.16 1le9A1 GLN 247 HG2 -0.04 -0.21 -0.48 -0.04 2.40 1.63 1le9A1 GLN 247 HG3 -0.02 0.05 -0.12 -0.04 2.39 2.26 1le9A1 GLN 247 HE21 -0.01 -0.06 0.05 -0.04 6.97 6.91 1le9A1 GLN 247 HE22 -0.01 -0.04 0.09 -0.04 7.69 7.69 1le9A1 VAL 248 H 0.00 0.68 -0.29 -0.55 8.24 8.09 1le9A1 VAL 248 HA 0.01 0.25 0.57 -0.75 4.13 4.20 1le9A1 VAL 248 HB 0.00 0.08 -0.11 -0.04 2.12 2.05 1le9A1 VAL 248 HG13 0.05 -0.04 -0.04 -0.04 0.97 0.90 1le9A1 VAL 248 HG23 0.02 -0.06 0.17 -0.04 0.95 1.04 1le9A1 ALA 249 H 0.01 0.18 0.06 -0.55 8.40 8.10 1le9A1 ALA 249 HA 0.00 0.25 0.74 -0.75 4.34 4.58 1le9A1 ALA 249 HB3 0.05 0.01 -0.02 -0.04 1.41 1.40 1le9A1 ILE 250 H -0.06 0.71 0.39 -0.55 8.25 8.74 1le9A1 ILE 250 HA -0.20 0.39 1.12 -0.75 4.18 4.73 1le9A1 ILE 250 HB -0.18 -0.06 -0.02 -0.04 1.89 1.59 1le9A1 ILE 250 HG12 -0.15 0.04 -0.35 -0.04 1.49 1.00 1le9A1 ILE 250 HG13 -0.10 -0.03 -0.31 -0.04 1.21 0.73 1le9A1 ILE 250 HG23 -0.98 0.00 -0.16 -0.04 0.93 -0.25 1le9A1 ILE 250 HD13 -0.17 0.01 -0.22 -0.04 0.88 0.46 1le9A1 VAL 251 H -0.26 0.45 0.17 -0.55 8.24 8.04 1le9A1 VAL 251 HA -0.41 0.37 1.15 -0.75 4.13 4.49 1le9A1 VAL 251 HB -0.93 -0.04 0.04 -0.04 2.12 1.14 1le9A1 VAL 251 HG13 -0.18 0.05 0.21 -0.04 0.97 1.02 1le9A1 VAL 251 HG23 -0.28 -0.01 -0.04 -0.04 0.95 0.58 1le9A1 PHE 252 H -0.13 0.22 0.04 -0.55 8.34 7.92 1le9A1 PHE 252 HA 0.05 0.24 0.94 -0.75 4.62 5.10 1le9A1 PHE 252 HB2 0.14 0.07 -0.25 -0.04 3.15 3.06 1le9A1 PHE 252 HB3 -0.29 -0.03 -0.21 -0.04 3.06 2.49 1le9A1 PHE 252 HD2 -0.17 0.02 -0.34 -0.04 7.28 6.75 1le9A1 PHE 252 HE2 -0.00 0.00 -0.23 -0.04 7.38 7.11 1le9A1 PHE 252 HZ 0.09 0.03 -0.22 -0.04 7.32 7.18 1le9A1 ARG 253 H 0.22 0.78 0.21 -0.55 8.46 9.12 1le9A1 ARG 253 HA -0.05 0.11 0.66 -0.75 4.34 4.30 1le9A1 ARG 253 HB2 0.05 0.00 -0.08 -0.04 1.90 1.84 1le9A1 ARG 253 HB3 0.05 -0.02 -0.03 -0.04 1.80 1.77 1le9A1 ARG 253 HG2 0.07 -0.04 0.02 -0.04 1.67 1.68 1le9A1 ARG 253 HG3 0.11 0.22 0.28 -0.04 1.67 2.24 1le9A1 ARG 253 HD2 0.06 -0.07 -0.00 -0.04 3.22 3.17 1le9A1 ARG 253 HD3 0.08 0.06 -0.51 -0.04 3.22 2.80 1le9A1 THR 254 H -0.01 0.39 -0.12 -0.55 8.28 7.99 1le9A1 THR 254 HA -0.00 0.11 0.30 -0.75 4.39 4.04 1le9A1 THR 254 HB 0.12 -0.21 0.17 -0.04 4.32 4.36 1le9A1 THR 254 HG23 0.39 -0.01 -0.29 -0.04 1.22 1.27 1le9A1 PRO 255 HA 0.13 0.15 0.55 -0.51 4.44 4.76 1le9A1 PRO 255 HB2 0.16 0.10 -0.17 -0.04 2.28 2.33 1le9A1 PRO 255 HB3 -0.07 0.19 -0.16 -0.04 2.02 1.94 1le9A1 PRO 255 HG2 0.57 0.04 -0.10 -0.04 2.03 2.49 1le9A1 PRO 255 HG3 -0.64 0.02 -0.28 -0.04 2.03 1.10 1le9A1 PRO 255 HD2 -0.30 0.04 0.07 -0.04 3.68 3.44 1le9A1 PRO 255 HD3 -0.47 0.11 0.03 -0.04 3.65 3.27 1le9A1 PRO 256 HA 0.20 0.04 0.01 -0.51 4.44 4.18 1le9A1 PRO 256 HB2 0.13 -0.03 0.04 -0.04 2.28 2.38 1le9A1 PRO 256 HB3 0.10 0.09 0.04 -0.04 2.02 2.21 1le9A1 PRO 256 HG2 0.09 -0.04 0.08 -0.04 2.03 2.12 1le9A1 PRO 256 HG3 0.11 0.18 0.10 -0.04 2.03 2.38 1le9A1 PRO 256 HD2 0.15 0.07 0.14 -0.04 3.68 3.99 1le9A1 PRO 256 HD3 0.12 0.08 0.23 -0.04 3.65 4.04 1le9A1 TYR 257 H 0.05 0.33 0.18 -0.55 8.29 8.30 1le9A1 TYR 257 HA -1.02 0.10 0.43 -0.75 4.56 3.32 1le9A1 TYR 257 HB2 -1.55 0.02 0.11 -0.04 3.06 1.60 1le9A1 TYR 257 HB3 -0.52 -0.02 0.10 -0.04 2.98 2.51 1le9A1 TYR 257 HD2 -1.53 0.09 0.01 -0.04 7.15 5.68 1le9A1 TYR 257 HE2 -0.41 0.07 0.02 -0.04 6.85 6.48 1le9A1 ALA 258 H -3.02 0.11 0.12 -0.55 8.40 5.06 1le9A1 ALA 258 HA -0.28 0.12 0.36 -0.75 4.34 3.78 1le9A1 ALA 258 HB3 -0.65 -0.00 0.08 -0.04 1.41 0.80 1le9A1 ASP 259 H 0.03 0.03 -0.21 -0.55 8.40 7.70 1le9A1 ASP 259 HA -0.01 0.28 0.88 -0.75 4.63 5.03 1le9A1 ASP 259 HB2 0.19 0.03 0.00 -0.04 2.71 2.89 1le9A1 ASP 259 HB3 0.11 -0.10 0.08 -0.04 2.70 2.75 1le9A1 PRO 260 HA 0.03 0.09 0.22 -0.51 4.44 4.27 1le9A1 PRO 260 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.21 1le9A1 PRO 260 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 1le9A1 PRO 260 HG2 0.00 -0.00 0.06 -0.04 2.03 2.05 1le9A1 PRO 260 HG3 -0.00 0.15 0.02 -0.04 2.03 2.16 1le9A1 PRO 260 HD2 0.00 0.03 0.12 -0.04 3.68 3.79 1le9A1 PRO 260 HD3 -0.02 0.51 0.42 -0.04 3.65 4.52 1le9A1 SER 261 H 0.02 0.04 -1.01 -0.55 8.46 6.96 1le9A1 SER 261 HA 0.01 0.08 0.64 -0.75 4.49 4.47 1le9A1 SER 261 HB2 0.00 -0.03 0.04 -0.04 3.95 3.92 1le9A1 SER 261 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 1le9A1 LEU 262 H -0.00 0.14 0.02 -0.55 8.37 7.98 1le9A1 LEU 262 HA -0.03 0.08 0.45 -0.75 4.35 4.10 1le9A1 LEU 262 HB2 -0.10 0.09 0.14 -0.04 1.64 1.73 1le9A1 LEU 262 HB3 -0.05 -0.10 0.06 -0.04 1.64 1.50 1le9A1 LEU 262 HG -0.08 -0.35 0.05 -0.04 1.64 1.22 1le9A1 LEU 262 HD13 -0.15 0.06 0.11 -0.04 0.93 0.90 1le9A1 LEU 262 HD23 -0.18 0.08 -0.18 -0.04 0.89 0.57 1le9A1 GLN 263 H -0.05 0.10 0.17 -0.55 8.47 8.15 1le9A1 GLN 263 HA -0.03 0.13 0.64 -0.75 4.36 4.35 1le9A1 GLN 263 HB2 -0.02 -0.02 0.18 -0.04 2.15 2.25 1le9A1 GLN 263 HB3 -0.02 0.12 -0.13 -0.04 2.02 1.96 1le9A1 GLN 263 HG2 -0.02 -0.02 -0.04 -0.04 2.40 2.28 1le9A1 GLN 263 HG3 -0.03 0.02 -0.14 -0.04 2.39 2.20 1le9A1 GLN 263 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.89 1le9A1 GLN 263 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.60 1le9A1 ALA 264 H -0.06 0.18 0.15 -0.55 8.40 8.12 1le9A1 ALA 264 HA -0.05 0.09 0.44 -0.75 4.34 4.06 1le9A1 ALA 264 HB3 -0.04 0.06 -0.02 -0.04 1.41 1.37 1le9A1 PRO 265 HA -0.09 0.13 0.35 -0.51 4.44 4.31 1le9A1 PRO 265 HB2 -0.07 -0.02 0.01 -0.04 2.28 2.17 1le9A1 PRO 265 HB3 -0.07 0.01 0.07 -0.04 2.02 2.00 1le9A1 PRO 265 HG2 -0.05 0.04 0.16 -0.04 2.03 2.15 1le9A1 PRO 265 HG3 -0.04 0.05 0.10 -0.04 2.03 2.09 1le9A1 PRO 265 HD2 -0.04 0.12 0.20 -0.04 3.68 3.92 1le9A1 PRO 265 HD3 -0.05 0.12 0.20 -0.04 3.65 3.88 1le9A1 VAL 266 H -0.12 0.41 0.21 -0.55 8.24 8.20 1le9A1 VAL 266 HA -0.09 0.19 0.88 -0.75 4.13 4.36 1le9A1 VAL 266 HB -0.22 0.03 0.05 -0.04 2.12 1.94 1le9A1 VAL 266 HG13 -0.48 0.05 0.23 -0.04 0.97 0.73 1le9A1 VAL 266 HG23 -0.20 -0.00 -0.01 -0.04 0.95 0.69 1le9A1 ARG 267 H -0.05 0.19 -0.16 -0.55 8.46 7.89 1le9A1 ARG 267 HA -0.03 -0.06 0.35 -0.75 4.34 3.84 1le9A1 ARG 267 HB2 -0.01 0.07 -0.01 -0.04 1.90 1.91 1le9A1 ARG 267 HB3 -0.04 -0.05 0.04 -0.04 1.80 1.71 1le9A1 ARG 267 HG2 -0.03 0.00 0.06 -0.04 1.67 1.66 1le9A1 ARG 267 HG3 -0.01 0.03 0.11 -0.04 1.67 1.77 1le9A1 ARG 267 HD2 -0.01 0.01 0.02 -0.04 3.22 3.19 1le9A1 ARG 267 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 1le9A1 VAL 268 H 0.12 0.28 0.27 -0.55 8.24 8.36 1le9A1 VAL 268 HA 0.13 0.12 0.69 -0.75 4.13 4.31 1le9A1 VAL 268 HB 0.40 -0.04 0.05 -0.04 2.12 2.48 1le9A1 VAL 268 HG13 0.12 0.07 0.05 -0.04 0.97 1.17 1le9A1 VAL 268 HG23 0.54 0.06 -0.08 -0.04 0.95 1.43 1le9A1 SER 269 H 0.14 0.18 0.04 -0.55 8.46 8.27 1le9A1 SER 269 HA -0.00 0.27 1.10 -0.75 4.49 5.11 1le9A1 SER 269 HB2 0.04 -0.11 0.03 -0.04 3.95 3.86 1le9A1 SER 269 HB3 0.00 0.05 -0.09 -0.04 3.93 3.85 1le9A1 MET 270 H -0.08 1.17 0.43 -0.55 8.47 9.43 1le9A1 MET 270 HA -0.28 0.29 1.04 -0.75 4.52 4.81 1le9A1 MET 270 HB2 -0.99 -0.04 -0.19 -0.04 2.15 0.88 1le9A1 MET 270 HB3 -0.18 0.07 -0.05 -0.04 2.03 1.84 1le9A1 MET 270 HG2 0.03 -0.03 -0.38 -0.04 2.63 2.21 1le9A1 MET 270 HG3 0.19 -0.01 -0.22 -0.04 2.56 2.48 1le9A1 MET 270 HE3 0.10 0.01 -0.21 -0.04 2.10 1.96 1le9A1 GLN 271 H 0.07 0.82 0.32 -0.55 8.47 9.15 1le9A1 GLN 271 HA 0.03 0.08 0.62 -0.75 4.36 4.34 1le9A1 GLN 271 HB2 0.04 0.19 -0.05 -0.04 2.15 2.30 1le9A1 GLN 271 HB3 0.03 -0.02 -0.19 -0.04 2.02 1.80 1le9A1 GLN 271 HG2 0.12 0.07 -0.02 -0.04 2.40 2.53 1le9A1 GLN 271 HG3 0.13 -0.04 -0.22 -0.04 2.39 2.22 1le9A1 GLN 271 HE21 0.05 -0.13 -0.16 -0.04 6.97 6.70 1le9A1 GLN 271 HE22 0.04 0.63 -0.24 -0.04 7.69 8.09 1le9A1 LEU 272 H 0.02 0.18 0.10 -0.55 8.37 8.12 1le9A1 LEU 272 HA -0.00 0.18 0.72 -0.75 4.35 4.49 1le9A1 LEU 272 HB2 0.00 -0.03 0.06 -0.04 1.64 1.63 1le9A1 LEU 272 HB3 -0.01 -0.02 -0.08 -0.04 1.64 1.50 1le9A1 LEU 272 HG -0.02 0.02 -0.08 -0.04 1.64 1.52 1le9A1 LEU 272 HD13 -0.05 -0.00 -0.12 -0.04 0.93 0.71 1le9A1 LEU 272 HD23 -0.00 -0.06 -0.14 -0.04 0.89 0.65 1le9A1 ARG 273 H 0.00 1.00 0.44 -0.55 8.46 9.35 1le9A1 ARG 273 HA -0.03 0.33 1.09 -0.75 4.34 4.97 1le9A1 ARG 273 HB2 -0.07 0.04 -0.14 -0.04 1.90 1.69 1le9A1 ARG 273 HB3 -0.06 -0.11 -0.10 -0.04 1.80 1.49 1le9A1 ARG 273 HG2 -0.14 -0.11 -0.43 -0.04 1.67 0.94 1le9A1 ARG 273 HG3 -0.11 0.10 -0.30 -0.04 1.67 1.31 1le9A1 ARG 273 HD2 -0.26 0.07 -0.24 -0.04 3.22 2.75 1le9A1 ARG 273 HD3 -0.57 -0.05 -0.19 -0.04 3.22 2.37 1le9A1 ARG 274 H -0.06 0.84 0.17 -0.55 8.46 8.86 1le9A1 ARG 274 HA -0.04 0.20 0.83 -0.75 4.34 4.58 1le9A1 ARG 274 HB2 -0.04 0.07 -0.03 -0.04 1.90 1.86 1le9A1 ARG 274 HB3 -0.05 -0.08 0.14 -0.04 1.80 1.77 1le9A1 ARG 274 HG2 -0.04 -0.32 -0.16 -0.04 1.67 1.11 1le9A1 ARG 274 HG3 -0.03 0.20 0.01 -0.04 1.67 1.81 1le9A1 ARG 274 HD2 -0.03 -0.03 0.05 -0.04 3.22 3.17 1le9A1 ARG 274 HD3 -0.03 0.11 0.03 -0.04 3.22 3.29 1le9A1 PRO 275 HA -0.08 0.09 0.27 -0.51 4.44 4.21 1le9A1 PRO 275 HB2 -0.05 -0.10 0.12 -0.04 2.28 2.20 1le9A1 PRO 275 HB3 -0.06 0.06 0.03 -0.04 2.02 2.00 1le9A1 PRO 275 HG2 -0.06 0.08 0.01 -0.04 2.03 2.02 1le9A1 PRO 275 HG3 -0.08 0.06 -0.06 -0.04 2.03 1.91 1le9A1 PRO 275 HD2 -0.04 0.05 -0.13 -0.04 3.68 3.53 1le9A1 PRO 275 HD3 -0.05 0.27 -0.03 -0.04 3.65 3.80 1le9A1 SER 276 H -0.04 0.09 -0.08 -0.55 8.46 7.88 1le9A1 SER 276 HA -0.03 0.05 0.33 -0.75 4.49 4.09 1le9A1 SER 276 HB2 -0.02 0.06 0.04 -0.04 3.95 3.98 1le9A1 SER 276 HB3 -0.03 -0.00 0.11 -0.04 3.93 3.96 1le9A1 ASP 277 H -0.04 0.05 -0.05 -0.55 8.40 7.81 1le9A1 ASP 277 HA -0.04 0.03 0.35 -0.75 4.63 4.22 1le9A1 ASP 277 HB2 -0.05 -0.05 0.09 -0.04 2.71 2.66 1le9A1 ASP 277 HB3 -0.07 -0.10 -0.09 -0.04 2.70 2.40 1le9A1 ARG 278 H -0.06 0.41 -0.63 -0.55 8.46 7.63 1le9A1 ARG 278 HA -0.08 -0.01 0.24 -0.75 4.34 3.73 1le9A1 ARG 278 HB2 -0.05 0.31 0.15 -0.04 1.90 2.28 1le9A1 ARG 278 HB3 -0.05 -0.14 0.25 -0.04 1.80 1.82 1le9A1 ARG 278 HG2 -0.06 -0.09 0.05 -0.04 1.67 1.52 1le9A1 ARG 278 HG3 -0.04 0.25 -0.04 -0.04 1.67 1.79 1le9A1 ARG 278 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.16 1le9A1 ARG 278 HD3 -0.04 -0.08 0.02 -0.04 3.22 3.09 1le9A1 GLU 279 H -0.07 0.04 -0.24 -0.55 8.60 7.79 1le9A1 GLU 279 HA -0.06 0.20 0.72 -0.75 4.29 4.39 1le9A1 GLU 279 HB2 -0.07 -0.09 -0.01 -0.04 2.09 1.88 1le9A1 GLU 279 HB3 -0.07 0.03 -0.08 -0.04 1.99 1.83 1le9A1 GLU 279 HG2 -0.10 0.08 -0.22 -0.04 2.34 2.05 1le9A1 GLU 279 HG3 -0.14 0.03 -0.07 -0.04 2.34 2.11 1le9A1 LEU 280 H -0.04 0.21 0.14 -0.55 8.37 8.14 1le9A1 LEU 280 HA -0.02 0.18 1.06 -0.75 4.35 4.82 1le9A1 LEU 280 HB2 -0.00 -0.05 0.08 -0.04 1.64 1.63 1le9A1 LEU 280 HB3 0.03 0.14 -0.08 -0.04 1.64 1.69 1le9A1 LEU 280 HG 0.03 -0.04 -0.12 -0.04 1.64 1.48 1le9A1 LEU 280 HD13 0.04 0.00 -0.16 -0.04 0.93 0.77 1le9A1 LEU 280 HD23 -0.09 0.06 -0.52 -0.04 0.89 0.30 1le9A1 SER 281 H 0.00 0.99 0.31 -0.55 8.46 9.22 1le9A1 SER 281 HA -0.01 0.11 0.48 -0.75 4.49 4.32 1le9A1 SER 281 HB2 0.01 -0.04 0.04 -0.04 3.95 3.91 1le9A1 SER 281 HB3 -0.00 -0.08 0.03 -0.04 3.93 3.83 1le9A1 GLU 282 H 0.01 0.08 0.22 -0.55 8.60 8.36 1le9A1 GLU 282 HA 0.01 0.06 0.39 -0.75 4.29 4.00 1le9A1 GLU 282 HB2 0.01 -0.10 0.12 -0.04 2.09 2.09 1le9A1 GLU 282 HB3 0.01 0.12 0.15 -0.04 1.99 2.23 1le9A1 GLU 282 HG2 0.00 0.01 0.12 -0.04 2.34 2.44 1le9A1 GLU 282 HG3 0.01 -0.04 0.09 -0.04 2.34 2.36 1le9A1 PRO 283 HA 0.02 0.22 0.68 -0.51 4.44 4.84 1le9A1 PRO 283 HB2 0.02 -0.03 -0.06 -0.04 2.28 2.16 1le9A1 PRO 283 HB3 0.02 0.03 0.00 -0.04 2.02 2.03 1le9A1 PRO 283 HG2 0.02 0.00 0.08 -0.04 2.03 2.08 1le9A1 PRO 283 HG3 0.02 0.01 0.05 -0.04 2.03 2.07 1le9A1 PRO 283 HD2 0.01 0.05 0.25 -0.04 3.68 3.95 1le9A1 PRO 283 HD3 0.02 0.14 0.18 -0.04 3.65 3.94 1le9A1 MET 284 H -0.00 0.45 0.30 -0.55 8.47 8.67 1le9A1 MET 284 HA 0.02 0.09 0.78 -0.75 4.52 4.65 1le9A1 MET 284 HB2 0.02 0.02 -0.11 -0.04 2.15 2.05 1le9A1 MET 284 HB3 0.02 0.04 0.08 -0.04 2.03 2.12 1le9A1 MET 284 HG2 0.05 0.07 -0.08 -0.04 2.63 2.63 1le9A1 MET 284 HG3 0.03 -0.05 0.12 -0.04 2.56 2.62 1le9A1 MET 284 HE3 0.03 0.02 -0.02 -0.04 2.10 2.09 1le9A1 GLU 285 H 0.02 0.12 0.15 -0.55 8.60 8.34 1le9A1 GLU 285 HA 0.02 0.26 0.87 -0.75 4.29 4.69 1le9A1 GLU 285 HB2 0.01 -0.05 -0.02 -0.04 2.09 1.99 1le9A1 GLU 285 HB3 0.01 0.03 0.04 -0.04 1.99 2.04 1le9A1 GLU 285 HG2 0.01 0.01 0.09 -0.04 2.34 2.41 1le9A1 GLU 285 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1le9A1 PHE 286 H 0.09 0.42 0.01 -0.55 8.34 8.30 1le9A1 PHE 286 HA -0.09 0.40 0.77 -0.75 4.62 4.95 1le9A1 PHE 286 HB2 -0.15 0.06 -0.27 -0.04 3.15 2.74 1le9A1 PHE 286 HB3 -0.26 -0.05 -0.11 -0.04 3.06 2.60 1le9A1 PHE 286 HD2 -0.27 0.01 -0.34 -0.04 7.28 6.63 1le9A1 PHE 286 HE2 -1.00 0.05 -0.34 -0.04 7.38 6.05 1le9A1 PHE 286 HZ -0.15 -0.10 -0.34 -0.04 7.32 6.69 1le9A1 GLN 287 H -0.26 0.39 0.15 -0.55 8.47 8.20 1le9A1 GLN 287 HA -0.17 -0.04 0.43 -0.75 4.36 3.83 1le9A1 GLN 287 HB2 -0.23 0.02 0.13 -0.04 2.15 2.04 1le9A1 GLN 287 HB3 -0.17 -0.03 -0.10 -0.04 2.02 1.68 1le9A1 GLN 287 HG2 -0.08 -0.05 -0.01 -0.04 2.40 2.21 1le9A1 GLN 287 HG3 -0.10 0.06 0.00 -0.04 2.39 2.32 1le9A1 GLN 287 HE21 -0.05 0.00 -0.01 -0.04 6.97 6.87 1le9A1 GLN 287 HE22 -0.06 0.04 -0.02 -0.04 7.69 7.62 1le9A1 TYR 288 H -0.07 0.24 0.05 -0.55 8.29 7.96 1le9A1 TYR 288 HA -0.30 0.18 0.71 -0.75 4.56 4.39 1le9A1 TYR 288 HB2 -0.33 0.11 0.26 -0.04 3.06 3.06 1le9A1 TYR 288 HB3 -0.33 -0.03 0.06 -0.04 2.98 2.65 1le9A1 TYR 288 HD2 0.02 0.00 -0.18 -0.04 7.15 6.95 1le9A1 TYR 288 HE2 0.53 0.03 -0.15 -0.04 6.85 7.21 1le9A1 LEU 289 H -0.13 0.51 0.27 -0.55 8.37 8.48 1le9A1 LEU 289 HA -0.08 0.11 0.54 -0.75 4.35 4.16 1le9A1 LEU 289 HB2 -0.08 -0.02 -0.05 -0.04 1.64 1.45 1le9A1 LEU 289 HB3 -0.06 0.10 0.03 -0.04 1.64 1.67 1le9A1 LEU 289 HG -0.08 0.02 -0.06 -0.04 1.64 1.48 1le9A1 LEU 289 HD13 -0.16 0.05 -0.36 -0.04 0.93 0.43 1le9A1 LEU 289 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.68 1le9A1 PRO 290 HA -0.02 0.03 0.70 -0.51 4.44 4.65 1le9A1 PRO 290 HB2 -0.02 0.16 -0.18 -0.04 2.28 2.20 1le9A1 PRO 290 HB3 -0.04 -0.12 -0.55 -0.04 2.02 1.27 1le9A1 PRO 290 HG2 -0.03 0.04 -0.02 -0.04 2.03 1.99 1le9A1 PRO 290 HG3 -0.03 0.10 -0.27 -0.04 2.03 1.78 1le9A1 PRO 290 HD2 -0.05 0.10 0.07 -0.04 3.68 3.76 1le9A1 PRO 290 HD3 -0.06 0.10 -0.14 -0.04 3.65 3.51 1le9A1 ASP 291 H 0.01 0.14 0.06 -0.55 8.40 8.05 1le9A1 ASP 291 HA 0.02 0.07 0.20 -0.75 4.63 4.16 1le9A1 ASP 291 HB2 -0.00 0.16 -0.20 -0.04 2.71 2.62 1le9A1 ASP 291 HB3 0.00 0.01 0.02 -0.04 2.70 2.70