============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 8 0.900 -3.745 -0.107 19.210 -99.200 -91.000 TYR 23 0.840 4.052 14.526 10.327 -99.200 -91.000 PHE 25 1.000 -3.203 15.429 0.602 -99.200 -91.000 PHE 42 1.000 -1.934 31.994 12.339 -99.200 -91.000 PHE 59 1.000 -12.475 9.071 -2.612 -99.200 -91.000 TYR 66 0.840 -7.545 16.060 18.314 -99.200 -91.000 TYR 70 0.840 0.802 23.517 23.274 -99.200 -91.000 PHE 116 1.000 6.111 14.192 24.204 -99.200 -91.000 PHE 120 1.000 9.539 16.888 23.046 -99.200 -91.000 TYR 132 0.840 22.885 20.863 23.824 -99.200 -91.000 TRP 135 1.040 18.885 16.005 26.027 -99.200 -91.000 TRP6 135 1.020 20.969 16.818 26.629 -99.200 -91.000 PHE 140 1.000 9.905 13.924 27.200 -99.200 -91.000 PHE 157 1.000 25.387 12.577 -2.716 -99.200 -91.000 HIS 173 0.900 21.817 1.414 -1.298 -99.200 -91.000 TYR 175 0.840 23.452 6.961 4.656 -99.200 -91.000 HIS 180 0.900 18.606 20.917 6.505 -99.200 -91.000 PHE 185 1.000 31.030 14.969 6.332 -99.200 -91.000 TRP 188 1.040 31.197 12.689 -3.393 -99.200 -91.000 TRP6 188 1.020 29.538 12.216 -4.921 -99.200 -91.000 HIS 190 0.900 27.050 4.105 1.597 -99.200 -91.000 TRP 200 1.040 38.084 -1.070 -6.051 -99.200 -91.000 TRP6 200 1.020 38.557 -3.321 -6.135 -99.200 -91.000 HIS 204 0.900 41.891 6.999 -8.776 -99.200 -91.000 PHE 216 1.000 28.169 19.009 -1.206 -99.200 -91.000 TYR 224 0.840 20.407 28.838 0.369 -99.200 -91.000 PHE 234 1.000 4.131 22.918 0.644 -99.200 -91.000 TYR 235 0.840 3.844 19.238 -2.149 -99.200 -91.000 TYR 261 0.840 23.338 14.319 23.853 -99.200 -91.000 TYR 266 0.840 31.172 10.290 13.126 -99.200 -91.000 TYR 272 0.840 20.693 16.082 20.162 -99.200 -91.000 HIS 295 0.900 37.856 16.330 1.895 -99.200 -91.000 PHE 315 1.000 20.878 25.199 23.355 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1llcA1 ALA 13 HA -0.01 -0.13 0.15 -0.75 4.34 3.60 1llcA1 ALA 13 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 1llcA1 SER 14 H -0.01 0.01 0.05 -0.55 8.46 7.97 1llcA1 SER 14 HA -0.01 0.23 0.59 -0.75 4.49 4.54 1llcA1 SER 14 HB2 -0.00 0.03 0.08 -0.04 3.95 4.01 1llcA1 SER 14 HB3 -0.00 -0.04 0.23 -0.04 3.93 4.08 1llcA1 ILE 15 H -0.00 0.01 0.10 -0.55 8.25 7.81 1llcA1 ILE 15 HA -0.00 0.05 0.32 -0.75 4.18 3.79 1llcA1 ILE 15 HB -0.00 -0.01 0.19 -0.04 1.89 2.03 1llcA1 ILE 15 HG12 -0.00 -0.06 0.09 -0.04 1.49 1.48 1llcA1 ILE 15 HG13 -0.00 0.01 0.07 -0.04 1.21 1.25 1llcA1 ILE 15 HG23 -0.00 0.02 0.08 -0.04 0.93 0.99 1llcA1 ILE 15 HD13 -0.00 0.02 0.01 -0.04 0.88 0.87 1llcA1 THR 16 H -0.00 0.09 0.16 -0.55 8.28 7.98 1llcA1 THR 16 HA -0.00 0.12 0.65 -0.75 4.39 4.40 1llcA1 THR 16 HB -0.00 -0.08 0.10 -0.04 4.32 4.30 1llcA1 THR 16 HG23 0.00 -0.05 -0.18 -0.04 1.22 0.96 1llcA1 ASP 17 H 0.00 0.11 0.03 -0.55 8.40 8.00 1llcA1 ASP 17 HA 0.01 0.04 0.18 -0.75 4.63 4.12 1llcA1 ASP 17 HB2 0.01 0.08 0.17 -0.04 2.71 2.93 1llcA1 ASP 17 HB3 0.02 -0.02 0.14 -0.04 2.70 2.81 1llcA1 LYS 18 H 0.01 0.10 0.09 -0.55 8.42 8.07 1llcA1 LYS 18 HA 0.00 -0.03 0.41 -0.75 4.32 3.95 1llcA1 LYS 18 HB2 -0.00 -0.03 0.14 -0.04 1.87 1.94 1llcA1 LYS 18 HB3 0.02 0.02 0.19 -0.04 1.79 1.97 1llcA1 LYS 18 HG2 0.06 0.13 -0.17 -0.04 1.46 1.44 1llcA1 LYS 18 HG3 -0.01 -0.02 -0.02 -0.04 1.46 1.37 1llcA1 LYS 18 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.63 1llcA1 LYS 18 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 1llcA1 LYS 18 HE2 0.06 0.07 -0.02 -0.04 2.99 3.07 1llcA1 LYS 18 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1llcA1 ASP 19 H 0.07 0.03 0.21 -0.55 8.40 8.17 1llcA1 ASP 19 HA 0.08 0.32 0.74 -0.75 4.63 5.02 1llcA1 ASP 19 HB2 0.07 0.07 0.19 -0.04 2.71 3.00 1llcA1 ASP 19 HB3 0.08 -0.08 0.15 -0.04 2.70 2.81 1llcA1 HIS 20 H 0.14 0.17 0.13 -0.55 8.41 8.31 1llcA1 HIS 20 HA 0.02 0.03 0.12 -0.75 4.63 4.05 1llcA1 HIS 20 HB2 0.01 0.01 0.17 -0.04 3.26 3.42 1llcA1 HIS 20 HB3 0.01 -0.07 0.08 -0.04 3.20 3.18 1llcA1 HIS 20 HD2 0.01 -0.03 0.06 -0.04 6.97 6.96 1llcA1 HIS 20 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 1llcA1 GLN 22 H 0.05 0.13 -0.51 -0.55 8.47 7.59 1llcA1 GLN 22 HA -0.00 0.13 0.63 -0.75 4.36 4.37 1llcA1 GLN 22 HB2 -0.02 -0.15 -0.13 -0.04 2.15 1.81 1llcA1 GLN 22 HB3 -0.02 0.03 -0.10 -0.04 2.02 1.90 1llcA1 GLN 22 HG2 -0.19 -0.05 -0.70 -0.04 2.40 1.42 1llcA1 GLN 22 HG3 -0.09 0.03 -0.23 -0.04 2.39 2.05 1llcA1 GLN 22 HE21 -0.10 0.02 0.03 -0.04 6.97 6.88 1llcA1 GLN 22 HE22 -0.18 -0.05 -0.08 -0.04 7.69 7.34 1llcA1 LYS 23 H 0.03 0.20 0.17 -0.55 8.42 8.26 1llcA1 LYS 23 HA 0.02 0.31 0.77 -0.75 4.32 4.67 1llcA1 LYS 23 HB2 0.05 0.13 -0.33 -0.04 1.87 1.68 1llcA1 LYS 23 HB3 0.04 -0.27 0.03 -0.04 1.79 1.55 1llcA1 LYS 23 HG2 0.03 -0.02 -0.09 -0.04 1.46 1.34 1llcA1 LYS 23 HG3 0.05 0.08 0.01 -0.04 1.46 1.56 1llcA1 LYS 23 HD2 0.06 0.05 -0.54 -0.04 1.69 1.22 1llcA1 LYS 23 HD3 0.05 0.06 -0.31 -0.04 1.68 1.44 1llcA1 LYS 23 HE2 0.09 -0.03 -0.15 -0.04 2.99 2.86 1llcA1 LYS 23 HE3 0.21 -0.06 -0.18 -0.04 2.99 2.92 1llcA1 VAL 24 H 0.00 0.53 0.31 -0.55 8.24 8.54 1llcA1 VAL 24 HA 0.03 0.38 0.88 -0.75 4.13 4.66 1llcA1 VAL 24 HB 0.04 -0.02 -0.00 -0.04 2.12 2.10 1llcA1 VAL 24 HG13 0.11 -0.04 -0.10 -0.04 0.97 0.89 1llcA1 VAL 24 HG23 0.11 0.03 -0.03 -0.04 0.95 1.02 1llcA1 ILE 25 H -0.03 0.58 0.34 -0.55 8.25 8.59 1llcA1 ILE 25 HA -0.06 0.19 1.03 -0.75 4.18 4.58 1llcA1 ILE 25 HB -0.14 -0.02 0.12 -0.04 1.89 1.81 1llcA1 ILE 25 HG12 -0.04 -0.05 -0.39 -0.04 1.49 0.97 1llcA1 ILE 25 HG13 -0.10 0.10 -0.16 -0.04 1.21 1.02 1llcA1 ILE 25 HG23 -0.16 -0.01 -0.23 -0.04 0.93 0.49 1llcA1 ILE 25 HD13 -0.01 -0.00 -0.06 -0.04 0.88 0.77 1llcA1 LEU 26 H -0.06 0.71 0.27 -0.55 8.37 8.75 1llcA1 LEU 26 HA -0.13 0.20 0.92 -0.75 4.35 4.58 1llcA1 LEU 26 HB2 0.00 0.06 0.07 -0.04 1.64 1.73 1llcA1 LEU 26 HB3 -0.03 -0.08 0.21 -0.04 1.64 1.70 1llcA1 LEU 26 HG -0.07 -0.30 0.07 -0.04 1.64 1.31 1llcA1 LEU 26 HD13 -0.25 0.03 0.09 -0.04 0.93 0.77 1llcA1 LEU 26 HD23 0.05 -0.04 -0.18 -0.04 0.89 0.68 1llcA1 VAL 27 H -0.09 0.39 0.40 -0.55 8.24 8.39 1llcA1 VAL 27 HA -0.09 0.13 0.65 -0.75 4.13 4.08 1llcA1 VAL 27 HB -0.04 -0.12 0.18 -0.04 2.12 2.10 1llcA1 VAL 27 HG13 0.01 -0.00 0.04 -0.04 0.97 0.98 1llcA1 VAL 27 HG23 -0.08 0.06 -0.29 -0.04 0.95 0.61 1llcA1 GLY 28 H -0.05 -0.03 -0.02 -0.55 8.43 7.79 1llcA1 GLY 28 HA2 -0.02 0.11 0.89 -0.51 4.01 4.48 1llcA1 GLY 28 HA3 -0.02 0.21 0.28 -0.51 4.01 3.97 1llcA1 ASP 29 H 0.01 0.43 -0.10 -0.55 8.40 8.20 1llcA1 ASP 29 HA 0.04 0.09 0.34 -0.75 4.63 4.35 1llcA1 ASP 29 HB2 0.03 0.01 -0.13 -0.04 2.71 2.58 1llcA1 ASP 29 HB3 0.07 -0.07 -0.03 -0.04 2.70 2.63 1llcA1 GLY 30 H 0.03 0.24 -0.94 -0.55 8.43 7.22 1llcA1 GLY 30 HA2 0.07 0.17 0.59 -0.51 4.01 4.33 1llcA1 GLY 30 HA3 0.04 0.03 0.32 -0.51 4.01 3.88 1llcA1 ALA 31 H 0.00 0.18 0.13 -0.55 8.40 8.16 1llcA1 ALA 31 HA 0.03 0.14 0.36 -0.75 4.34 4.11 1llcA1 ALA 31 HB3 -0.13 0.01 0.09 -0.04 1.41 1.34 1llcA1 VAL 32 H 0.10 0.16 0.07 -0.55 8.24 8.03 1llcA1 VAL 32 HA 0.15 0.13 0.45 -0.75 4.13 4.11 1llcA1 VAL 32 HB 0.05 0.07 -0.16 -0.04 2.12 2.04 1llcA1 VAL 32 HG13 0.08 0.00 0.03 -0.04 0.97 1.05 1llcA1 VAL 32 HG23 0.05 0.01 0.02 -0.04 0.95 0.99 1llcA1 GLY 33 H 0.06 0.10 -0.46 -0.55 8.43 7.59 1llcA1 GLY 33 HA2 0.05 0.00 0.44 -0.51 4.01 3.99 1llcA1 GLY 33 HA3 0.04 0.47 0.29 -0.51 4.01 4.30 1llcA1 SER 34 H 0.08 0.67 -0.02 -0.55 8.46 8.64 1llcA1 SER 34 HA 0.09 0.02 0.35 -0.75 4.49 4.19 1llcA1 SER 34 HB2 0.07 0.09 0.06 -0.04 3.95 4.13 1llcA1 SER 34 HB3 0.10 0.09 0.12 -0.04 3.93 4.20 1llcA1 SER 35 H 0.09 0.28 -0.57 -0.55 8.46 7.71 1llcA1 SER 35 HA -0.01 0.10 0.55 -0.75 4.49 4.38 1llcA1 SER 35 HB2 -0.09 0.12 0.14 -0.04 3.95 4.08 1llcA1 SER 35 HB3 -0.32 -0.07 0.02 -0.04 3.93 3.52 1llcA1 TYR 36 H 0.17 0.54 0.07 -0.55 8.29 8.52 1llcA1 TYR 36 HA 0.02 0.03 0.37 -0.75 4.56 4.22 1llcA1 TYR 36 HB2 0.02 -0.02 0.20 -0.04 3.06 3.22 1llcA1 TYR 36 HB3 0.02 0.12 0.27 -0.04 2.98 3.35 1llcA1 TYR 36 HD2 0.01 -0.03 -0.12 -0.04 7.15 6.98 1llcA1 TYR 36 HE2 0.01 0.09 -0.15 -0.04 6.85 6.75 1llcA1 ALA 37 H 0.20 0.59 -0.31 -0.55 8.40 8.34 1llcA1 ALA 37 HA 0.07 0.01 0.21 -0.75 4.34 3.87 1llcA1 ALA 37 HB3 0.11 0.06 0.00 -0.04 1.41 1.53 1llcA1 PHE 38 H 0.20 0.42 -0.10 -0.55 8.34 8.31 1llcA1 PHE 38 HA -0.00 0.07 0.30 -0.75 4.62 4.23 1llcA1 PHE 38 HB2 0.01 0.12 0.21 -0.04 3.15 3.45 1llcA1 PHE 38 HB3 -0.01 0.02 0.16 -0.04 3.06 3.19 1llcA1 PHE 38 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.21 1llcA1 PHE 38 HE2 0.04 -0.01 -0.03 -0.04 7.38 7.34 1llcA1 PHE 38 HZ 0.04 -0.00 -0.02 -0.04 7.32 7.29 1llcA1 ALA 39 H 0.08 0.56 -0.29 -0.55 8.40 8.20 1llcA1 ALA 39 HA -0.01 0.01 0.36 -0.75 4.34 3.95 1llcA1 ALA 39 HB3 -0.05 0.03 -0.00 -0.04 1.41 1.35 1llcA1 MET 40 H -0.17 0.62 -0.04 -0.55 8.47 8.34 1llcA1 MET 40 HA -0.16 -0.05 0.29 -0.75 4.52 3.84 1llcA1 MET 40 HB2 -0.44 0.14 0.06 -0.04 2.15 1.87 1llcA1 MET 40 HB3 -0.14 0.08 0.06 -0.04 2.03 1.99 1llcA1 MET 40 HG2 -0.11 -0.06 -0.14 -0.04 2.63 2.28 1llcA1 MET 40 HG3 -0.10 -0.05 -0.20 -0.04 2.56 2.17 1llcA1 MET 40 HE3 -0.61 -0.02 -0.11 -0.04 2.10 1.33 1llcA1 VAL 41 H -0.11 0.38 -0.49 -0.55 8.24 7.47 1llcA1 VAL 41 HA -0.09 0.07 0.27 -0.75 4.13 3.63 1llcA1 VAL 41 HB -0.22 0.18 0.08 -0.04 2.12 2.12 1llcA1 VAL 41 HG13 -0.13 0.00 -0.08 -0.04 0.97 0.72 1llcA1 VAL 41 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.74 1llcA1 LEU 42 H -0.16 0.25 -0.08 -0.55 8.37 7.84 1llcA1 LEU 42 HA -0.11 0.21 0.78 -0.75 4.35 4.47 1llcA1 LEU 42 HB2 -0.14 -0.05 0.12 -0.04 1.64 1.53 1llcA1 LEU 42 HB3 -0.10 -0.05 -0.03 -0.04 1.64 1.42 1llcA1 LEU 42 HG -0.49 0.12 -0.02 -0.04 1.64 1.21 1llcA1 LEU 42 HD13 -0.34 -0.05 -0.04 -0.04 0.93 0.45 1llcA1 LEU 42 HD23 -0.15 0.02 -0.06 -0.04 0.89 0.65 1llcA1 GLN 43 H -0.08 0.74 0.20 -0.55 8.47 8.78 1llcA1 GLN 43 HA -0.04 0.04 0.51 -0.75 4.36 4.12 1llcA1 GLN 43 HB2 -0.06 0.11 0.09 -0.04 2.15 2.25 1llcA1 GLN 43 HB3 -0.06 -0.00 -0.02 -0.04 2.02 1.89 1llcA1 GLN 43 HG2 -0.03 0.02 0.05 -0.04 2.40 2.40 1llcA1 GLN 43 HG3 -0.03 -0.04 0.02 -0.04 2.39 2.30 1llcA1 GLN 43 HE21 -0.02 -0.06 -0.06 -0.04 6.97 6.79 1llcA1 GLN 43 HE22 -0.02 0.02 -0.03 -0.04 7.69 7.62 1llcA1 GLY 44 H -0.07 0.12 -0.36 -0.55 8.43 7.57 1llcA1 GLY 44 HA2 -0.05 0.19 0.20 -0.51 4.01 3.83 1llcA1 GLY 44 HA3 -0.04 0.07 0.48 -0.51 4.01 4.01 1llcA1 ILE 45 H -0.07 0.31 0.05 -0.55 8.25 7.99 1llcA1 ILE 45 HA -0.04 0.25 0.76 -0.75 4.18 4.40 1llcA1 ILE 45 HB -0.07 -0.05 0.01 -0.04 1.89 1.74 1llcA1 ILE 45 HG12 -0.06 -0.12 -0.42 -0.04 1.49 0.85 1llcA1 ILE 45 HG13 -0.10 -0.07 -0.10 -0.04 1.21 0.90 1llcA1 ILE 45 HG23 -0.03 0.01 0.04 -0.04 0.93 0.91 1llcA1 ILE 45 HD13 -0.04 0.01 -0.14 -0.04 0.88 0.67 1llcA1 ALA 46 H -0.04 0.34 -0.30 -0.55 8.40 7.84 1llcA1 ALA 46 HA -0.02 0.10 0.44 -0.75 4.34 4.11 1llcA1 ALA 46 HB3 -0.03 -0.00 -0.17 -0.04 1.41 1.17 1llcA1 GLN 47 H -0.01 0.13 -0.02 -0.55 8.47 8.03 1llcA1 GLN 47 HA -0.00 0.33 0.72 -0.75 4.36 4.65 1llcA1 GLN 47 HB2 -0.00 -0.08 0.01 -0.04 2.15 2.04 1llcA1 GLN 47 HB3 0.03 0.01 0.19 -0.04 2.02 2.21 1llcA1 GLN 47 HG2 -0.01 0.08 -0.03 -0.04 2.40 2.39 1llcA1 GLN 47 HG3 -0.00 0.11 -0.00 -0.04 2.39 2.45 1llcA1 GLN 47 HE21 -0.06 0.00 -0.18 -0.04 6.97 6.69 1llcA1 GLN 47 HE22 -0.05 -0.01 -0.11 -0.04 7.69 7.48 1llcA1 GLU 48 H -0.01 -0.03 -0.12 -0.55 8.60 7.89 1llcA1 GLU 48 HA -0.02 -0.05 0.46 -0.75 4.29 3.92 1llcA1 GLU 48 HB2 0.05 0.19 0.36 -0.04 2.09 2.64 1llcA1 GLU 48 HB3 0.05 -0.00 0.02 -0.04 1.99 2.02 1llcA1 GLU 48 HG2 0.07 -0.08 -0.25 -0.04 2.34 2.04 1llcA1 GLU 48 HG3 0.10 0.13 0.04 -0.04 2.34 2.57 1llcA1 ILE 49 H -0.15 0.61 0.26 -0.55 8.25 8.43 1llcA1 ILE 49 HA -0.10 0.24 0.95 -0.75 4.18 4.52 1llcA1 ILE 49 HB -0.10 0.02 0.04 -0.04 1.89 1.81 1llcA1 ILE 49 HG12 -0.00 0.03 -0.02 -0.04 1.49 1.46 1llcA1 ILE 49 HG13 -0.04 -0.08 -0.28 -0.04 1.21 0.78 1llcA1 ILE 49 HG23 -0.06 -0.03 -0.25 -0.04 0.93 0.55 1llcA1 ILE 49 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.68 1llcA1 GLY 50 H -0.16 0.60 0.28 -0.55 8.43 8.61 1llcA1 GLY 50 HA2 -0.80 0.03 0.79 -0.51 4.01 3.52 1llcA1 GLY 50 HA3 -0.13 0.12 0.28 -0.51 4.01 3.76 1llcA1 ILE 51 H -0.09 0.18 -0.17 -0.55 8.25 7.61 1llcA1 ILE 51 HA -0.05 0.27 1.26 -0.75 4.18 4.90 1llcA1 ILE 51 HB -0.00 0.09 0.08 -0.04 1.89 2.01 1llcA1 ILE 51 HG12 -0.04 0.01 -0.37 -0.04 1.49 1.04 1llcA1 ILE 51 HG13 -0.10 0.01 -0.27 -0.04 1.21 0.81 1llcA1 ILE 51 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1llcA1 ILE 51 HD13 0.01 0.02 -0.14 -0.04 0.88 0.72 1llcA1 VAL 52 H -0.06 0.69 0.14 -0.55 8.24 8.46 1llcA1 VAL 52 HA -0.02 0.08 0.95 -0.75 4.13 4.39 1llcA1 VAL 52 HB -0.13 0.01 -0.19 -0.04 2.12 1.77 1llcA1 VAL 52 HG13 -0.17 -0.05 -0.06 -0.04 0.97 0.65 1llcA1 VAL 52 HG23 -0.23 0.10 -0.16 -0.04 0.95 0.62 1llcA1 ASP 53 H 0.00 0.33 -0.03 -0.55 8.40 8.15 1llcA1 ASP 53 HA -0.04 0.19 0.29 -0.75 4.63 4.31 1llcA1 ASP 53 HB2 -0.02 -0.06 0.29 -0.04 2.71 2.88 1llcA1 ASP 53 HB3 -0.01 -0.09 -0.03 -0.04 2.70 2.52 1llcA1 ILE 54 H -0.11 0.21 0.13 -0.55 8.25 7.94 1llcA1 ILE 54 HA -0.01 0.09 0.36 -0.75 4.18 3.86 1llcA1 ILE 54 HB -0.11 0.05 0.14 -0.04 1.89 1.92 1llcA1 ILE 54 HG12 -0.43 -0.08 0.05 -0.04 1.49 0.98 1llcA1 ILE 54 HG13 -0.73 -0.00 -0.17 -0.04 1.21 0.26 1llcA1 ILE 54 HG23 -0.07 0.02 0.11 -0.04 0.93 0.95 1llcA1 ILE 54 HD13 -0.25 0.02 -0.01 -0.04 0.88 0.60 1llcA1 PHE 55 H -0.17 -0.05 -0.72 -0.55 8.34 6.85 1llcA1 PHE 55 HA 0.01 0.13 0.61 -0.75 4.62 4.62 1llcA1 PHE 55 HB2 0.01 0.08 -0.07 -0.04 3.15 3.13 1llcA1 PHE 55 HB3 0.01 -0.39 0.21 -0.04 3.06 2.85 1llcA1 PHE 55 HD2 0.01 0.04 -0.05 -0.04 7.28 7.23 1llcA1 PHE 55 HE2 -0.00 0.04 -0.03 -0.04 7.38 7.35 1llcA1 PHE 55 HZ -0.00 0.05 -0.02 -0.04 7.32 7.31 1llcA1 LYS 56 H 0.17 -0.39 0.28 -0.55 8.42 7.93 1llcA1 LYS 56 HA 0.09 0.18 0.56 -0.75 4.32 4.40 1llcA1 LYS 56 HB2 0.07 -0.03 -0.02 -0.04 1.87 1.85 1llcA1 LYS 56 HB3 0.05 0.02 0.03 -0.04 1.79 1.86 1llcA1 LYS 56 HG2 0.06 -0.04 0.08 -0.04 1.46 1.51 1llcA1 LYS 56 HG3 0.08 0.50 -0.06 -0.04 1.46 1.94 1llcA1 LYS 56 HD2 0.06 -0.04 -0.09 -0.04 1.69 1.58 1llcA1 LYS 56 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.65 1llcA1 LYS 56 HE2 0.05 -0.04 -0.02 -0.04 2.99 2.94 1llcA1 LYS 56 HE3 0.06 0.11 -0.05 -0.04 2.99 3.07 1llcA1 ASP 57 H 0.06 -0.13 0.26 -0.55 8.40 8.05 1llcA1 ASP 57 HA 0.01 0.19 0.54 -0.75 4.63 4.61 1llcA1 ASP 57 HB2 -0.06 0.11 0.07 -0.04 2.71 2.80 1llcA1 ASP 57 HB3 -0.03 0.11 0.16 -0.04 2.70 2.90 1llcA1 LYS 58 H -0.02 0.08 0.07 -0.55 8.42 7.99 1llcA1 LYS 58 HA -0.01 0.12 0.35 -0.75 4.32 4.03 1llcA1 LYS 58 HB2 -0.08 -0.02 0.11 -0.04 1.87 1.84 1llcA1 LYS 58 HB3 0.13 0.00 -0.01 -0.04 1.79 1.87 1llcA1 LYS 58 HG2 0.05 0.12 0.08 -0.04 1.46 1.67 1llcA1 LYS 58 HG3 0.00 -0.01 0.10 -0.04 1.46 1.51 1llcA1 LYS 58 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1llcA1 LYS 58 HD3 0.14 0.03 -0.04 -0.04 1.68 1.77 1llcA1 LYS 58 HE2 0.04 0.13 0.08 -0.04 2.99 3.20 1llcA1 LYS 58 HE3 0.01 -0.01 0.02 -0.04 2.99 2.98 1llcA1 THR 59 H 0.06 -0.01 -0.94 -0.55 8.28 6.84 1llcA1 THR 59 HA 0.05 0.17 0.68 -0.75 4.39 4.54 1llcA1 THR 59 HB 0.06 0.09 0.05 -0.04 4.32 4.48 1llcA1 THR 59 HG23 0.04 0.10 0.08 -0.04 1.22 1.41 1llcA1 LYS 60 H 0.04 0.36 0.09 -0.55 8.42 8.36 1llcA1 LYS 60 HA 0.04 0.15 0.50 -0.75 4.32 4.25 1llcA1 LYS 60 HB2 0.03 0.04 0.16 -0.04 1.87 2.06 1llcA1 LYS 60 HB3 0.02 0.01 0.23 -0.04 1.79 2.01 1llcA1 LYS 60 HG2 0.02 -0.00 0.05 -0.04 1.46 1.49 1llcA1 LYS 60 HG3 0.03 0.02 0.12 -0.04 1.46 1.59 1llcA1 LYS 60 HD2 0.03 0.01 0.03 -0.04 1.69 1.71 1llcA1 LYS 60 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 1llcA1 LYS 60 HE2 0.02 0.02 0.02 -0.04 2.99 3.02 1llcA1 LYS 60 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1llcA1 GLY 61 H 0.02 0.38 -0.14 -0.55 8.43 8.14 1llcA1 GLY 61 HA2 0.02 0.06 0.22 -0.51 4.01 3.80 1llcA1 GLY 61 HA3 0.01 0.05 0.21 -0.51 4.01 3.78 1llcA1 ASP 62 H 0.03 0.49 -0.08 -0.55 8.40 8.29 1llcA1 ASP 62 HA 0.05 0.02 0.37 -0.75 4.63 4.31 1llcA1 ASP 62 HB2 0.04 0.37 0.28 -0.04 2.71 3.37 1llcA1 ASP 62 HB3 0.05 0.01 0.04 -0.04 2.70 2.75 1llcA1 ALA 63 H 0.03 0.28 -0.65 -0.55 8.40 7.51 1llcA1 ALA 63 HA 0.02 0.05 0.55 -0.75 4.34 4.21 1llcA1 ALA 63 HB3 0.03 0.09 0.04 -0.04 1.41 1.52 1llcA1 ILE 64 H 0.03 0.61 0.11 -0.55 8.25 8.45 1llcA1 ILE 64 HA 0.02 0.04 0.23 -0.75 4.18 3.72 1llcA1 ILE 64 HB 0.02 0.03 0.16 -0.04 1.89 2.06 1llcA1 ILE 64 HG12 0.02 -0.00 0.16 -0.04 1.49 1.62 1llcA1 ILE 64 HG13 0.02 0.01 0.08 -0.04 1.21 1.27 1llcA1 ILE 64 HG23 0.02 0.01 0.05 -0.04 0.93 0.97 1llcA1 ILE 64 HD13 0.01 -0.02 0.03 -0.04 0.88 0.87 1llcA1 ASP 65 H 0.04 0.13 -0.92 -0.55 8.40 7.09 1llcA1 ASP 65 HA 0.05 0.12 0.67 -0.75 4.63 4.71 1llcA1 ASP 65 HB2 0.05 0.14 0.02 -0.04 2.71 2.88 1llcA1 ASP 65 HB3 0.09 0.04 -0.07 -0.04 2.70 2.72 1llcA1 LEU 66 H 0.06 0.48 0.08 -0.55 8.37 8.45 1llcA1 LEU 66 HA 0.08 0.03 0.44 -0.75 4.35 4.15 1llcA1 LEU 66 HB2 0.04 0.21 0.32 -0.04 1.64 2.17 1llcA1 LEU 66 HB3 0.02 -0.00 -0.15 -0.04 1.64 1.46 1llcA1 LEU 66 HG 0.07 0.02 -0.05 -0.04 1.64 1.64 1llcA1 LEU 66 HD13 0.18 0.03 0.07 -0.04 0.93 1.17 1llcA1 LEU 66 HD23 0.05 -0.04 -0.10 -0.04 0.89 0.76 1llcA1 SER 67 H 0.02 0.74 -0.12 -0.55 8.46 8.56 1llcA1 SER 67 HA -0.01 0.13 0.40 -0.75 4.49 4.25 1llcA1 SER 67 HB2 0.01 0.00 -0.05 -0.04 3.95 3.87 1llcA1 SER 67 HB3 0.00 -0.02 0.06 -0.04 3.93 3.93 1llcA1 ASN 68 H 0.02 0.15 -0.55 -0.55 8.53 7.60 1llcA1 ASN 68 HA -0.01 0.04 0.51 -0.75 4.76 4.54 1llcA1 ASN 68 HB2 0.03 0.16 0.21 -0.04 2.88 3.24 1llcA1 ASN 68 HB3 0.03 -0.08 -0.10 -0.04 2.79 2.60 1llcA1 ASN 68 HD21 0.02 -0.07 0.06 -0.04 7.03 6.99 1llcA1 ASN 68 HD22 0.03 -0.05 0.04 -0.04 7.74 7.72 1llcA1 ALA 69 H 0.02 0.22 -0.60 -0.55 8.40 7.48 1llcA1 ALA 69 HA 0.05 0.02 0.61 -0.75 4.34 4.26 1llcA1 ALA 69 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 1llcA1 LEU 70 H -0.06 0.32 -0.93 -0.55 8.37 7.15 1llcA1 LEU 70 HA -0.05 0.25 0.86 -0.75 4.35 4.66 1llcA1 LEU 70 HB2 -0.05 0.15 -0.02 -0.04 1.64 1.68 1llcA1 LEU 70 HB3 -0.05 -0.01 -0.06 -0.04 1.64 1.48 1llcA1 LEU 70 HG -0.04 0.08 -0.35 -0.04 1.64 1.30 1llcA1 LEU 70 HD13 -0.03 -0.05 -0.04 -0.04 0.93 0.78 1llcA1 LEU 70 HD23 -0.05 0.03 -0.10 -0.04 0.89 0.73 1llcA1 PRO 71 HA -0.15 0.14 0.59 -0.51 4.44 4.50 1llcA1 PRO 71 HB2 -0.62 -0.01 0.08 -0.04 2.28 1.69 1llcA1 PRO 71 HB3 -0.23 -0.00 0.17 -0.04 2.02 1.92 1llcA1 PRO 71 HG2 -0.34 0.02 0.13 -0.04 2.03 1.80 1llcA1 PRO 71 HG3 -0.17 0.00 0.12 -0.04 2.03 1.94 1llcA1 PRO 71 HD2 -0.17 0.30 0.25 -0.04 3.68 4.02 1llcA1 PRO 71 HD3 -0.12 0.15 0.14 -0.04 3.65 3.79 1llcA1 PHE 72 H -0.17 0.05 -0.63 -0.55 8.34 7.04 1llcA1 PHE 72 HA -0.02 0.18 0.75 -0.75 4.62 4.77 1llcA1 PHE 72 HB2 -0.03 0.03 -0.06 -0.04 3.15 3.05 1llcA1 PHE 72 HB3 -0.02 -0.02 0.11 -0.04 3.06 3.10 1llcA1 PHE 72 HD2 -0.00 0.06 -0.08 -0.04 7.28 7.21 1llcA1 PHE 72 HE2 0.00 -0.02 -0.04 -0.04 7.38 7.29 1llcA1 PHE 72 HZ 0.00 -0.03 -0.03 -0.04 7.32 7.22 1llcA1 THR 73 H -0.01 0.75 -0.29 -0.55 8.28 8.18 1llcA1 THR 73 HA 0.01 -0.00 0.48 -0.75 4.39 4.12 1llcA1 THR 73 HB -0.05 0.24 -0.02 -0.04 4.32 4.45 1llcA1 THR 73 HG23 -0.04 -0.05 0.26 -0.04 1.22 1.35 1llcA1 SER 74 H -0.02 0.12 0.14 -0.55 8.46 8.15 1llcA1 SER 74 HA -0.02 0.00 0.40 -0.75 4.49 4.12 1llcA1 SER 74 HB2 -0.03 -0.00 0.20 -0.04 3.95 4.08 1llcA1 SER 74 HB3 -0.02 0.05 0.10 -0.04 3.93 4.02 1llcA1 PRO 75 HA -0.03 0.06 0.41 -0.51 4.44 4.37 1llcA1 PRO 75 HB2 -0.01 -0.00 -0.17 -0.04 2.28 2.06 1llcA1 PRO 75 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 1llcA1 PRO 75 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.02 1llcA1 PRO 75 HG3 -0.02 0.00 0.08 -0.04 2.03 2.06 1llcA1 PRO 75 HD2 -0.01 0.02 0.22 -0.04 3.68 3.87 1llcA1 PRO 75 HD3 -0.02 0.19 0.19 -0.04 3.65 3.98 1llcA1 LYS 76 H -0.02 0.17 0.10 -0.55 8.42 8.12 1llcA1 LYS 76 HA 0.00 0.22 0.47 -0.75 4.32 4.26 1llcA1 LYS 76 HB2 -0.02 -0.36 -0.16 -0.04 1.87 1.29 1llcA1 LYS 76 HB3 -0.02 0.19 -0.42 -0.04 1.79 1.51 1llcA1 LYS 76 HG2 -0.03 0.09 -0.32 -0.04 1.46 1.15 1llcA1 LYS 76 HG3 -0.04 -0.11 -0.34 -0.04 1.46 0.94 1llcA1 LYS 76 HD2 -0.05 -0.19 -0.32 -0.04 1.69 1.09 1llcA1 LYS 76 HD3 -0.03 0.16 -0.51 -0.04 1.68 1.25 1llcA1 LYS 76 HE2 -0.05 0.34 -0.09 -0.04 2.99 3.15 1llcA1 LYS 76 HE3 -0.06 -0.14 -0.21 -0.04 2.99 2.54 1llcA1 LYS 77 H -0.00 0.20 0.05 -0.55 8.42 8.11 1llcA1 LYS 77 HA 0.01 0.13 0.66 -0.75 4.32 4.36 1llcA1 LYS 77 HB2 0.10 0.01 0.03 -0.04 1.87 1.97 1llcA1 LYS 77 HB3 0.05 0.10 -0.03 -0.04 1.79 1.87 1llcA1 LYS 77 HG2 0.06 0.10 0.03 -0.04 1.46 1.61 1llcA1 LYS 77 HG3 0.12 -0.08 0.07 -0.04 1.46 1.53 1llcA1 LYS 77 HD2 0.13 0.00 -0.04 -0.04 1.69 1.74 1llcA1 LYS 77 HD3 0.17 -0.03 -0.07 -0.04 1.68 1.71 1llcA1 LYS 77 HE2 0.05 0.02 -0.04 -0.04 2.99 2.98 1llcA1 LYS 77 HE3 0.05 0.06 -0.06 -0.04 2.99 3.00 1llcA1 ILE 78 H -0.01 0.25 0.13 -0.55 8.25 8.08 1llcA1 ILE 78 HA -0.28 0.45 0.88 -0.75 4.18 4.48 1llcA1 ILE 78 HB -0.03 -0.01 0.11 -0.04 1.89 1.92 1llcA1 ILE 78 HG12 -0.08 -0.01 -0.15 -0.04 1.49 1.21 1llcA1 ILE 78 HG13 -0.05 -0.09 -0.37 -0.04 1.21 0.66 1llcA1 ILE 78 HG23 -0.05 0.01 -0.08 -0.04 0.93 0.77 1llcA1 ILE 78 HD13 -0.02 0.02 -0.26 -0.04 0.88 0.57 1llcA1 TYR 79 H -0.55 0.25 0.12 -0.55 8.29 7.55 1llcA1 TYR 79 HA 0.01 0.21 0.80 -0.75 4.56 4.82 1llcA1 TYR 79 HB2 -0.00 -0.25 0.32 -0.04 3.06 3.09 1llcA1 TYR 79 HB3 0.00 0.07 0.08 -0.04 2.98 3.09 1llcA1 TYR 79 HD2 -0.01 0.02 -0.24 -0.04 7.15 6.88 1llcA1 TYR 79 HE2 -0.02 0.02 -0.13 -0.04 6.85 6.68 1llcA1 SER 80 H 0.36 0.42 0.24 -0.55 8.46 8.93 1llcA1 SER 80 HA 0.10 0.28 0.51 -0.75 4.49 4.63 1llcA1 SER 80 HB2 0.07 -0.05 0.22 -0.04 3.95 4.15 1llcA1 SER 80 HB3 0.07 0.08 -0.08 -0.04 3.93 3.96 1llcA1 ALA 81 H 0.05 0.17 0.16 -0.55 8.40 8.22 1llcA1 ALA 81 HA 0.09 0.35 1.43 -0.75 4.34 5.45 1llcA1 ALA 81 HB3 0.02 0.05 -0.25 -0.04 1.41 1.19 1llcA1 GLU 84 H -0.02 -0.01 0.10 -0.55 8.60 8.13 1llcA1 GLU 84 HA -0.05 0.01 0.11 -0.75 4.29 3.60 1llcA1 GLU 84 HB2 0.09 0.10 0.08 -0.04 2.09 2.31 1llcA1 GLU 84 HB3 0.27 -0.29 0.22 -0.04 1.99 2.15 1llcA1 GLU 84 HG2 0.18 0.04 0.01 -0.04 2.34 2.53 1llcA1 GLU 84 HG3 0.20 -0.01 0.03 -0.04 2.34 2.52 1llcA1 TYR 85 H 0.26 0.09 0.10 -0.55 8.29 8.18 1llcA1 TYR 85 HA -0.02 0.32 0.63 -0.75 4.56 4.73 1llcA1 TYR 85 HB2 -0.00 -0.06 0.04 -0.04 3.06 3.00 1llcA1 TYR 85 HB3 -0.01 0.27 -0.09 -0.04 2.98 3.10 1llcA1 TYR 85 HD2 -0.01 -0.06 -0.24 -0.04 7.15 6.79 1llcA1 TYR 85 HE2 -0.01 0.04 -0.04 -0.04 6.85 6.80 1llcA1 SER 86 H 0.05 0.10 -0.32 -0.55 8.46 7.74 1llcA1 SER 86 HA 0.04 0.17 0.63 -0.75 4.49 4.58 1llcA1 SER 86 HB2 0.03 -0.01 0.02 -0.04 3.95 3.94 1llcA1 SER 86 HB3 0.01 -0.04 0.15 -0.04 3.93 4.00 1llcA1 ASP 87 H -0.02 0.12 -0.04 -0.55 8.40 7.91 1llcA1 ASP 87 HA -0.02 0.08 0.39 -0.75 4.63 4.32 1llcA1 ASP 87 HB2 -0.06 0.12 0.14 -0.04 2.71 2.87 1llcA1 ASP 87 HB3 -0.07 0.03 0.04 -0.04 2.70 2.66 1llcA1 ALA 88 H -0.00 0.18 0.06 -0.55 8.40 8.09 1llcA1 ALA 88 HA -0.08 0.00 0.10 -0.75 4.34 3.61 1llcA1 ALA 88 HB3 -0.02 0.03 -0.24 -0.04 1.41 1.13 1llcA1 LYS 89 H 0.01 0.31 0.05 -0.55 8.42 8.24 1llcA1 LYS 89 HA 0.02 0.19 0.56 -0.75 4.32 4.34 1llcA1 LYS 89 HB2 0.06 -0.03 -0.31 -0.04 1.87 1.55 1llcA1 LYS 89 HB3 0.04 0.05 0.03 -0.04 1.79 1.87 1llcA1 LYS 89 HG2 0.08 -0.11 0.01 -0.04 1.46 1.40 1llcA1 LYS 89 HG3 0.11 0.43 -0.43 -0.04 1.46 1.53 1llcA1 LYS 89 HD2 0.06 0.14 0.04 -0.04 1.69 1.88 1llcA1 LYS 89 HD3 0.04 -0.08 0.02 -0.04 1.68 1.63 1llcA1 LYS 89 HE2 0.06 -0.08 -0.00 -0.04 2.99 2.92 1llcA1 LYS 89 HE3 0.06 0.17 -0.00 -0.04 2.99 3.18 1llcA1 ASP 90 H 0.05 0.23 0.02 -0.55 8.40 8.15 1llcA1 ASP 90 HA 0.05 0.06 0.26 -0.75 4.63 4.24 1llcA1 ASP 90 HB2 0.04 0.12 -0.01 -0.04 2.71 2.82 1llcA1 ASP 90 HB3 0.05 -0.01 0.06 -0.04 2.70 2.75 1llcA1 ALA 91 H 0.04 -0.01 -0.96 -0.55 8.40 6.93 1llcA1 ALA 91 HA 0.04 -0.03 0.22 -0.75 4.34 3.81 1llcA1 ALA 91 HB3 -0.02 0.02 -0.19 -0.04 1.41 1.18 1llcA1 ASP 92 H 0.05 0.43 0.32 -0.55 8.40 8.65 1llcA1 ASP 92 HA 0.08 0.17 0.75 -0.75 4.63 4.87 1llcA1 ASP 92 HB2 0.03 -0.14 0.30 -0.04 2.71 2.87 1llcA1 ASP 92 HB3 0.03 0.04 0.21 -0.04 2.70 2.95 1llcA1 LEU 93 H 0.06 0.30 0.34 -0.55 8.37 8.53 1llcA1 LEU 93 HA 0.11 0.17 0.77 -0.75 4.35 4.65 1llcA1 LEU 93 HB2 0.07 0.10 -0.28 -0.04 1.64 1.49 1llcA1 LEU 93 HB3 0.07 -0.11 0.06 -0.04 1.64 1.62 1llcA1 LEU 93 HG 0.08 0.04 -0.26 -0.04 1.64 1.47 1llcA1 LEU 93 HD13 0.08 0.02 -0.00 -0.04 0.93 0.99 1llcA1 LEU 93 HD23 0.13 -0.02 -0.14 -0.04 0.89 0.82 1llcA1 VAL 94 H 0.15 0.56 0.12 -0.55 8.24 8.52 1llcA1 VAL 94 HA -0.04 0.11 1.24 -0.75 4.13 4.69 1llcA1 VAL 94 HB -0.38 -0.01 -0.11 -0.04 2.12 1.57 1llcA1 VAL 94 HG13 0.13 -0.03 -0.10 -0.04 0.97 0.93 1llcA1 VAL 94 HG23 -0.24 0.03 0.00 -0.04 0.95 0.71 1llcA1 VAL 95 H -0.07 0.85 0.28 -0.55 8.24 8.76 1llcA1 VAL 95 HA -0.02 0.26 1.10 -0.75 4.13 4.71 1llcA1 VAL 95 HB -0.41 -0.14 0.22 -0.04 2.12 1.75 1llcA1 VAL 95 HG13 -0.39 0.00 -0.01 -0.04 0.97 0.54 1llcA1 VAL 95 HG23 -0.12 0.04 -0.16 -0.04 0.95 0.68 1llcA1 ILE 96 H 0.02 0.26 -0.21 -0.55 8.25 7.77 1llcA1 ILE 96 HA -0.03 0.08 0.73 -0.75 4.18 4.21 1llcA1 ILE 96 HB -0.00 -0.04 0.09 -0.04 1.89 1.90 1llcA1 ILE 96 HG12 0.05 0.06 -0.15 -0.04 1.49 1.42 1llcA1 ILE 96 HG13 0.14 -0.05 -0.21 -0.04 1.21 1.05 1llcA1 ILE 96 HG23 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1llcA1 ILE 96 HD13 0.02 0.03 -0.07 -0.04 0.88 0.82 1llcA1 THR 97 H -0.10 0.30 -0.11 -0.55 8.28 7.82 1llcA1 THR 97 HA -0.05 0.24 0.70 -0.75 4.39 4.53 1llcA1 THR 97 HB -0.08 -0.06 0.16 -0.04 4.32 4.30 1llcA1 THR 97 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.03 1llcA1 ALA 98 H -0.01 0.85 0.45 -0.55 8.40 9.14 1llcA1 ALA 98 HA -0.00 -0.02 0.19 -0.75 4.34 3.75 1llcA1 ALA 98 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 1llcA1 GLY 99 H -0.02 0.18 -0.54 -0.55 8.43 7.50 1llcA1 GLY 99 HA2 -0.02 0.10 0.57 -0.51 4.01 4.15 1llcA1 GLY 99 HA3 -0.02 0.06 0.24 -0.51 4.01 3.78 1llcA1 ALA 100 H -0.02 0.43 0.01 -0.55 8.40 8.27 1llcA1 ALA 100 HA -0.02 0.23 0.84 -0.75 4.34 4.65 1llcA1 ALA 100 HB3 -0.01 -0.02 -0.14 -0.04 1.41 1.20 1llcA1 PRO 101 HA -0.02 0.08 0.30 -0.51 4.44 4.30 1llcA1 PRO 101 HB2 -0.02 -0.06 0.07 -0.04 2.28 2.23 1llcA1 PRO 101 HB3 -0.02 0.03 -0.01 -0.04 2.02 1.97 1llcA1 PRO 101 HG2 -0.02 0.09 -0.08 -0.04 2.03 1.98 1llcA1 PRO 101 HG3 -0.02 -0.02 -0.34 -0.04 2.03 1.61 1llcA1 PRO 101 HD2 -0.02 0.21 0.12 -0.04 3.68 3.95 1llcA1 PRO 101 HD3 -0.02 0.19 -0.11 -0.04 3.65 3.67 1llcA1 LYS 102 H -0.02 -0.01 0.12 -0.55 8.42 7.96 1llcA1 LYS 102 HA -0.01 0.30 0.90 -0.75 4.32 4.76 1llcA1 LYS 102 HB2 -0.01 0.02 0.05 -0.04 1.87 1.89 1llcA1 LYS 102 HB3 -0.01 0.01 -0.00 -0.04 1.79 1.75 1llcA1 LYS 102 HG2 -0.01 -0.08 0.09 -0.04 1.46 1.42 1llcA1 LYS 102 HG3 -0.01 0.01 -0.16 -0.04 1.46 1.25 1llcA1 LYS 102 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1llcA1 LYS 102 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1llcA1 LYS 102 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1llcA1 LYS 102 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1llcA1 GLN 103 H -0.02 -0.06 0.03 -0.55 8.47 7.87 1llcA1 GLN 103 HA -0.02 0.20 0.55 -0.75 4.36 4.34 1llcA1 GLN 103 HB2 -0.02 -0.09 0.16 -0.04 2.15 2.16 1llcA1 GLN 103 HB3 -0.02 0.02 0.17 -0.04 2.02 2.16 1llcA1 GLN 103 HG2 -0.02 0.09 0.03 -0.04 2.40 2.46 1llcA1 GLN 103 HG3 -0.02 -0.05 0.05 -0.04 2.39 2.33 1llcA1 GLN 103 HE21 -0.02 -0.02 0.02 -0.04 6.97 6.91 1llcA1 GLN 103 HE22 -0.02 0.06 0.03 -0.04 7.69 7.72 1llcA1 PRO 105 HA 0.00 0.15 0.45 -0.51 4.44 4.53 1llcA1 PRO 105 HB2 0.06 0.02 -0.12 -0.04 2.28 2.20 1llcA1 PRO 105 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 1llcA1 PRO 105 HG2 -0.03 0.03 0.12 -0.04 2.03 2.11 1llcA1 PRO 105 HG3 -0.03 0.06 0.11 -0.04 2.03 2.13 1llcA1 PRO 105 HD2 -0.02 0.01 0.25 -0.04 3.68 3.88 1llcA1 PRO 105 HD3 -0.02 0.19 0.26 -0.04 3.65 4.04 1llcA1 GLY 106 H 0.01 0.28 -0.11 -0.55 8.43 8.07 1llcA1 GLY 106 HA2 -0.02 -0.07 -0.06 -0.51 4.01 3.35 1llcA1 GLY 106 HA3 -0.04 0.09 0.55 -0.51 4.01 4.10 1llcA1 GLU 107 H -0.01 0.05 -0.10 -0.55 8.60 7.99 1llcA1 GLU 107 HA 0.06 0.08 0.31 -0.75 4.29 3.98 1llcA1 GLU 107 HB2 0.12 -0.06 0.08 -0.04 2.09 2.18 1llcA1 GLU 107 HB3 0.09 0.46 0.78 -0.04 1.99 3.27 1llcA1 GLU 107 HG2 0.03 -0.04 -0.18 -0.04 2.34 2.11 1llcA1 GLU 107 HG3 0.05 0.03 -0.06 -0.04 2.34 2.33 1llcA1 THR 108 H 0.05 0.10 0.08 -0.55 8.28 7.96 1llcA1 THR 108 HA 0.01 -0.06 0.58 -0.75 4.39 4.17 1llcA1 THR 108 HB 0.04 0.01 0.19 -0.04 4.32 4.51 1llcA1 THR 108 HG23 0.02 0.05 -0.03 -0.04 1.22 1.21 1llcA1 ARG 109 H 0.00 -0.00 0.21 -0.55 8.46 8.12 1llcA1 ARG 109 HA 0.00 0.14 0.46 -0.75 4.34 4.19 1llcA1 ARG 109 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 1llcA1 ARG 109 HB3 -0.01 -0.34 0.16 -0.04 1.80 1.56 1llcA1 ARG 109 HG2 -0.01 -0.01 0.10 -0.04 1.67 1.71 1llcA1 ARG 109 HG3 0.00 0.19 0.04 -0.04 1.67 1.86 1llcA1 ARG 109 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1llcA1 ARG 109 HD3 -0.01 -0.10 0.05 -0.04 3.22 3.12 1llcA1 LEU 110 H -0.02 0.06 0.10 -0.55 8.37 7.97 1llcA1 LEU 110 HA -0.03 0.35 1.19 -0.75 4.35 5.11 1llcA1 LEU 110 HB2 -0.02 -0.03 0.13 -0.04 1.64 1.68 1llcA1 LEU 110 HB3 -0.03 0.09 0.06 -0.04 1.64 1.72 1llcA1 LEU 110 HG -0.02 0.01 -0.04 -0.04 1.64 1.55 1llcA1 LEU 110 HD13 -0.01 0.07 -0.29 -0.04 0.93 0.66 1llcA1 LEU 110 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.83 1llcA1 ASP 111 H -0.03 0.17 0.17 -0.55 8.40 8.16 1llcA1 ASP 111 HA -0.05 0.21 0.34 -0.75 4.63 4.38 1llcA1 ASP 111 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.73 1llcA1 ASP 111 HB3 -0.03 0.07 0.16 -0.04 2.70 2.85 1llcA1 LEU 112 H -0.03 0.00 -0.62 -0.55 8.37 7.17 1llcA1 LEU 112 HA -0.03 0.05 0.38 -0.75 4.35 3.99 1llcA1 LEU 112 HB2 -0.03 -0.10 -0.05 -0.04 1.64 1.42 1llcA1 LEU 112 HB3 -0.03 0.13 -0.17 -0.04 1.64 1.53 1llcA1 LEU 112 HG -0.02 0.03 0.02 -0.04 1.64 1.64 1llcA1 LEU 112 HD13 -0.02 -0.05 0.01 -0.04 0.93 0.83 1llcA1 LEU 112 HD23 -0.01 0.06 -0.28 -0.04 0.89 0.61 1llcA1 VAL 113 H -0.06 0.32 -0.18 -0.55 8.24 7.77 1llcA1 VAL 113 HA -0.08 0.04 0.17 -0.75 4.13 3.51 1llcA1 VAL 113 HB -0.14 0.13 0.06 -0.04 2.12 2.13 1llcA1 VAL 113 HG13 -0.32 0.05 -0.00 -0.04 0.97 0.66 1llcA1 VAL 113 HG23 -0.07 -0.04 0.01 -0.04 0.95 0.81 1llcA1 ASN 114 H -0.06 0.28 -0.88 -0.55 8.53 7.32 1llcA1 ASN 114 HA -0.07 0.19 0.72 -0.75 4.76 4.85 1llcA1 ASN 114 HB2 -0.04 0.12 0.16 -0.04 2.88 3.08 1llcA1 ASN 114 HB3 -0.04 0.04 -0.02 -0.04 2.79 2.73 1llcA1 ASN 114 HD21 -0.05 0.05 -0.03 -0.04 7.03 6.96 1llcA1 ASN 114 HD22 -0.04 -0.04 0.05 -0.04 7.74 7.66 1llcA1 LYS 115 H -0.04 0.27 0.17 -0.55 8.42 8.27 1llcA1 LYS 115 HA -0.03 0.09 0.39 -0.75 4.32 4.02 1llcA1 LYS 115 HB2 -0.02 0.02 0.20 -0.04 1.87 2.02 1llcA1 LYS 115 HB3 -0.02 -0.02 0.19 -0.04 1.79 1.89 1llcA1 LYS 115 HG2 -0.02 -0.00 0.15 -0.04 1.46 1.55 1llcA1 LYS 115 HG3 -0.02 0.05 0.15 -0.04 1.46 1.60 1llcA1 LYS 115 HD2 -0.02 0.06 0.07 -0.04 1.69 1.75 1llcA1 LYS 115 HD3 -0.02 0.02 0.08 -0.04 1.68 1.72 1llcA1 LYS 115 HE2 -0.02 0.06 0.12 -0.04 2.99 3.11 1llcA1 LYS 115 HE3 -0.02 0.09 0.10 -0.04 2.99 3.13 1llcA1 ASN 116 H -0.03 0.29 -0.54 -0.55 8.53 7.71 1llcA1 ASN 116 HA -0.02 0.10 0.38 -0.75 4.76 4.46 1llcA1 ASN 116 HB2 -0.03 0.06 -0.35 -0.04 2.88 2.52 1llcA1 ASN 116 HB3 -0.02 0.01 -0.57 -0.04 2.79 2.17 1llcA1 ASN 116 HD21 -0.01 0.17 -0.30 -0.04 7.03 6.85 1llcA1 ASN 116 HD22 -0.01 0.07 -0.20 -0.04 7.74 7.56 1llcA1 LEU 117 H -0.03 0.34 -0.19 -0.55 8.37 7.95 1llcA1 LEU 117 HA 0.00 0.04 0.44 -0.75 4.35 4.08 1llcA1 LEU 117 HB2 -0.06 0.52 0.34 -0.04 1.64 2.41 1llcA1 LEU 117 HB3 -0.03 0.04 0.19 -0.04 1.64 1.80 1llcA1 LEU 117 HG 0.04 -0.08 0.13 -0.04 1.64 1.70 1llcA1 LEU 117 HD13 0.14 -0.02 0.05 -0.04 0.93 1.06 1llcA1 LEU 117 HD23 -0.07 -0.00 0.05 -0.04 0.89 0.83 1llcA1 LYS 118 H -0.02 0.10 -0.66 -0.55 8.42 7.29 1llcA1 LYS 118 HA -0.01 0.18 0.93 -0.75 4.32 4.66 1llcA1 LYS 118 HB2 -0.02 0.08 -0.00 -0.04 1.87 1.89 1llcA1 LYS 118 HB3 -0.02 0.06 0.08 -0.04 1.79 1.88 1llcA1 LYS 118 HG2 -0.02 -0.04 0.05 -0.04 1.46 1.41 1llcA1 LYS 118 HG3 -0.02 -0.02 0.14 -0.04 1.46 1.52 1llcA1 LYS 118 HD2 -0.01 0.03 0.03 -0.04 1.69 1.69 1llcA1 LYS 118 HD3 -0.02 0.03 0.01 -0.04 1.68 1.66 1llcA1 LYS 118 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1llcA1 LYS 118 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1llcA1 ILE 119 H -0.02 0.18 -0.05 -0.55 8.25 7.81 1llcA1 ILE 119 HA -0.02 0.07 0.65 -0.75 4.18 4.13 1llcA1 ILE 119 HB -0.03 -0.00 0.09 -0.04 1.89 1.91 1llcA1 ILE 119 HG12 -0.02 -0.00 0.14 -0.04 1.49 1.57 1llcA1 ILE 119 HG13 -0.03 -0.01 0.04 -0.04 1.21 1.17 1llcA1 ILE 119 HG23 -0.02 0.02 0.01 -0.04 0.93 0.90 1llcA1 ILE 119 HD13 -0.05 -0.01 -0.00 -0.04 0.88 0.78 1llcA1 LEU 120 H -0.02 -0.03 -0.88 -0.55 8.37 6.89 1llcA1 LEU 120 HA -0.02 0.15 0.73 -0.75 4.35 4.46 1llcA1 LEU 120 HB2 -0.01 0.21 -0.06 -0.04 1.64 1.74 1llcA1 LEU 120 HB3 -0.01 0.07 -0.08 -0.04 1.64 1.57 1llcA1 LEU 120 HG -0.03 0.03 -0.01 -0.04 1.64 1.58 1llcA1 LEU 120 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1llcA1 LEU 120 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.75 1llcA1 LYS 121 H -0.02 0.08 -0.27 -0.55 8.42 7.66 1llcA1 LYS 121 HA -0.02 0.20 0.84 -0.75 4.32 4.58 1llcA1 LYS 121 HB2 -0.01 0.19 0.19 -0.04 1.87 2.20 1llcA1 LYS 121 HB3 -0.02 0.08 0.27 -0.04 1.79 2.08 1llcA1 LYS 121 HG2 -0.02 -0.09 0.04 -0.04 1.46 1.34 1llcA1 LYS 121 HG3 -0.01 0.05 0.06 -0.04 1.46 1.52 1llcA1 LYS 121 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 1llcA1 LYS 121 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.62 1llcA1 LYS 121 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.98 1llcA1 LYS 121 HE3 -0.01 0.00 0.11 -0.04 2.99 3.05 1llcA1 SER 122 H -0.03 0.59 0.23 -0.55 8.46 8.70 1llcA1 SER 122 HA -0.07 0.07 0.35 -0.75 4.49 4.08 1llcA1 SER 122 HB2 -0.05 -0.02 0.08 -0.04 3.95 3.93 1llcA1 SER 122 HB3 -0.04 0.09 0.14 -0.04 3.93 4.09 1llcA1 ILE 123 H -0.02 -0.08 -1.06 -0.55 8.25 6.54 1llcA1 ILE 123 HA -0.09 0.18 0.62 -0.75 4.18 4.14 1llcA1 ILE 123 HB 0.27 -0.01 0.06 -0.04 1.89 2.16 1llcA1 ILE 123 HG12 0.02 0.16 -0.03 -0.04 1.49 1.60 1llcA1 ILE 123 HG13 0.02 0.01 -0.24 -0.04 1.21 0.96 1llcA1 ILE 123 HG23 0.08 -0.01 -0.22 -0.04 0.93 0.73 1llcA1 ILE 123 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 1llcA1 VAL 124 H -0.01 0.11 -0.26 -0.55 8.24 7.53 1llcA1 VAL 124 HA 0.10 0.15 0.86 -0.75 4.13 4.50 1llcA1 VAL 124 HB -0.05 0.28 0.29 -0.04 2.12 2.61 1llcA1 VAL 124 HG13 -0.03 -0.00 -0.11 -0.04 0.97 0.78 1llcA1 VAL 124 HG23 -0.21 -0.05 0.01 -0.04 0.95 0.67 1llcA1 ASP 125 H -0.01 0.42 0.11 -0.55 8.40 8.37 1llcA1 ASP 125 HA 0.06 0.15 0.49 -0.75 4.63 4.58 1llcA1 ASP 125 HB2 -0.03 0.05 0.13 -0.04 2.71 2.82 1llcA1 ASP 125 HB3 0.00 -0.02 0.05 -0.04 2.70 2.70 1llcA1 PRO 126 HA 0.01 0.04 0.48 -0.51 4.44 4.45 1llcA1 PRO 126 HB2 -0.33 0.03 -0.02 -0.04 2.28 1.92 1llcA1 PRO 126 HB3 -0.13 0.01 0.08 -0.04 2.02 1.94 1llcA1 PRO 126 HG2 -0.71 0.11 -0.06 -0.04 2.03 1.33 1llcA1 PRO 126 HG3 -0.26 0.02 -0.00 -0.04 2.03 1.74 1llcA1 PRO 126 HD2 -0.15 0.06 -0.26 -0.04 3.68 3.29 1llcA1 PRO 126 HD3 -0.11 0.11 0.04 -0.04 3.65 3.65 1llcA1 ILE 127 H 0.15 0.32 -0.59 -0.55 8.25 7.58 1llcA1 ILE 127 HA 0.11 0.21 0.83 -0.75 4.18 4.58 1llcA1 ILE 127 HB 0.17 -0.02 -0.01 -0.04 1.89 1.99 1llcA1 ILE 127 HG12 -0.38 -0.06 -0.01 -0.04 1.49 1.00 1llcA1 ILE 127 HG13 -0.77 -0.03 0.03 -0.04 1.21 0.41 1llcA1 ILE 127 HG23 0.23 0.07 0.07 -0.04 0.93 1.26 1llcA1 ILE 127 HD13 -0.32 0.02 -0.00 -0.04 0.88 0.53 1llcA1 VAL 128 H 0.15 0.32 -0.26 -0.55 8.24 7.90 1llcA1 VAL 128 HA 0.36 0.04 0.58 -0.75 4.13 4.35 1llcA1 VAL 128 HB 0.22 0.22 0.24 -0.04 2.12 2.76 1llcA1 VAL 128 HG13 0.14 0.00 -0.07 -0.04 0.97 1.01 1llcA1 VAL 128 HG23 0.51 -0.01 0.05 -0.04 0.95 1.46 1llcA1 ASP 129 H 0.09 0.18 0.07 -0.55 8.40 8.20 1llcA1 ASP 129 HA 0.07 0.15 0.46 -0.75 4.63 4.56 1llcA1 ASP 129 HB2 0.04 -0.00 0.08 -0.04 2.71 2.79 1llcA1 ASP 129 HB3 0.04 0.01 -0.06 -0.04 2.70 2.65 1llcA1 SER 130 H 0.08 0.15 -0.25 -0.55 8.46 7.90 1llcA1 SER 130 HA 0.05 0.04 0.38 -0.75 4.49 4.21 1llcA1 SER 130 HB2 0.06 0.23 0.15 -0.04 3.95 4.35 1llcA1 SER 130 HB3 0.06 -0.04 -0.06 -0.04 3.93 3.85 1llcA1 GLY 131 H 0.13 0.02 -0.45 -0.55 8.43 7.58 1llcA1 GLY 131 HA2 0.10 0.14 0.10 -0.51 4.01 3.84 1llcA1 GLY 131 HA3 0.08 0.15 0.91 -0.51 4.01 4.64 1llcA1 PHE 132 H 0.30 0.05 0.10 -0.55 8.34 8.24 1llcA1 PHE 132 HA 0.06 -0.02 0.24 -0.75 4.62 4.14 1llcA1 PHE 132 HB2 0.08 0.50 0.25 -0.04 3.15 3.94 1llcA1 PHE 132 HB3 0.45 -0.01 0.06 -0.04 3.06 3.53 1llcA1 PHE 132 HD2 -0.34 -0.00 -0.07 -0.04 7.28 6.82 1llcA1 PHE 132 HE2 -1.74 -0.03 -0.20 -0.04 7.38 5.37 1llcA1 PHE 132 HZ -0.55 -0.05 -0.37 -0.04 7.32 6.31 1llcA1 ASN 132 H 0.28 0.05 -0.05 -0.55 8.53 8.26 1llcA1 ASN 132 HA -0.15 0.07 0.43 -0.75 4.76 4.36 1llcA1 ASN 132 HB2 0.06 0.17 -0.26 -0.04 2.88 2.81 1llcA1 ASN 132 HB3 0.03 -0.02 0.15 -0.04 2.79 2.90 1llcA1 ASN 132 HD21 -0.04 -0.09 0.05 -0.04 7.03 6.91 1llcA1 ASN 132 HD22 -0.01 0.13 0.01 -0.04 7.74 7.83 1llcA1 LEU 133 H -0.43 0.12 0.04 -0.55 8.37 7.55 1llcA1 LEU 133 HA -0.01 0.32 0.95 -0.75 4.35 4.85 1llcA1 LEU 133 HB2 0.07 -0.11 -0.39 -0.04 1.64 1.17 1llcA1 LEU 133 HB3 0.07 -0.18 0.09 -0.04 1.64 1.58 1llcA1 LEU 133 HG 0.12 0.17 -0.25 -0.04 1.64 1.64 1llcA1 LEU 133 HD13 0.27 0.09 -0.44 -0.04 0.93 0.81 1llcA1 LEU 133 HD23 0.43 -0.08 -0.69 -0.04 0.89 0.50 1llcA1 ILE 134 H 0.02 0.32 0.21 -0.55 8.25 8.24 1llcA1 ILE 134 HA -0.01 0.09 0.71 -0.75 4.18 4.21 1llcA1 ILE 134 HB 0.07 -0.04 -0.05 -0.04 1.89 1.84 1llcA1 ILE 134 HG12 0.04 -0.01 0.32 -0.04 1.49 1.80 1llcA1 ILE 134 HG13 0.05 -0.00 0.10 -0.04 1.21 1.32 1llcA1 ILE 134 HG23 0.06 0.02 -0.04 -0.04 0.93 0.93 1llcA1 ILE 134 HD13 0.03 0.08 -0.11 -0.04 0.88 0.84 1llcA1 PHE 135 H 0.01 0.18 0.23 -0.55 8.34 8.21 1llcA1 PHE 135 HA 0.13 0.04 0.59 -0.75 4.62 4.63 1llcA1 PHE 135 HB2 -0.05 -0.00 0.05 -0.04 3.15 3.10 1llcA1 PHE 135 HB3 -0.00 -0.07 -0.02 -0.04 3.06 2.93 1llcA1 PHE 135 HD2 -0.15 -0.04 -0.04 -0.04 7.28 7.01 1llcA1 PHE 135 HE2 -0.39 0.01 -0.01 -0.04 7.38 6.94 1llcA1 PHE 135 HZ 0.01 0.08 -0.01 -0.04 7.32 7.36 1llcA1 LEU 136 H 0.20 0.22 0.16 -0.55 8.37 8.40 1llcA1 LEU 136 HA 0.09 0.34 0.86 -0.75 4.35 4.89 1llcA1 LEU 136 HB2 0.09 0.11 -0.14 -0.04 1.64 1.66 1llcA1 LEU 136 HB3 0.05 -0.07 0.24 -0.04 1.64 1.82 1llcA1 LEU 136 HG 0.05 -0.15 -0.03 -0.04 1.64 1.47 1llcA1 LEU 136 HD13 0.07 0.06 -0.08 -0.04 0.93 0.93 1llcA1 LEU 136 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.88 1llcA1 VAL 137 H 0.04 0.44 0.05 -0.55 8.24 8.22 1llcA1 VAL 137 HA 0.00 0.04 0.69 -0.75 4.13 4.11 1llcA1 VAL 137 HB -0.03 0.01 -0.05 -0.04 2.12 2.01 1llcA1 VAL 137 HG13 -0.08 0.00 -0.02 -0.04 0.97 0.83 1llcA1 VAL 137 HG23 -0.05 0.03 0.03 -0.04 0.95 0.92 1llcA1 ALA 138 H -0.00 0.34 -0.08 -0.55 8.40 8.11 1llcA1 ALA 138 HA 0.04 0.02 0.79 -0.75 4.34 4.43 1llcA1 ALA 138 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 1llcA1 ALA 139 H 0.02 0.27 -0.36 -0.55 8.40 7.79 1llcA1 ALA 139 HA 0.00 -0.01 0.42 -0.75 4.34 4.00 1llcA1 ALA 139 HB3 -0.01 0.14 -0.06 -0.04 1.41 1.43 1llcA1 ASN 140 H -0.00 0.16 -0.03 -0.55 8.53 8.11 1llcA1 ASN 140 HA 0.01 -0.17 0.29 -0.75 4.76 4.13 1llcA1 ASN 140 HB2 -0.03 0.07 0.05 -0.04 2.88 2.92 1llcA1 ASN 140 HB3 -0.04 0.20 -0.21 -0.04 2.79 2.69 1llcA1 ASN 140 HD21 -0.30 -0.04 -0.01 -0.04 7.03 6.64 1llcA1 ASN 140 HD22 -0.02 0.02 -0.08 -0.04 7.74 7.63 1llcA1 PRO 141 HA -0.00 -0.05 0.33 -0.51 4.44 4.21 1llcA1 PRO 141 HB2 0.02 -0.08 -0.02 -0.04 2.28 2.16 1llcA1 PRO 141 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 1llcA1 PRO 141 HG2 -0.01 0.07 -0.02 -0.04 2.03 2.03 1llcA1 PRO 141 HG3 -0.01 -0.05 -0.01 -0.04 2.03 1.92 1llcA1 PRO 141 HD2 -0.01 0.18 0.04 -0.04 3.68 3.84 1llcA1 PRO 141 HD3 -0.01 0.18 0.06 -0.04 3.65 3.83 1llcA1 VAL 142 H 0.07 0.05 0.13 -0.55 8.24 7.95 1llcA1 VAL 142 HA 0.04 0.43 0.46 -0.75 4.13 4.31 1llcA1 VAL 142 HB 0.13 -0.14 0.09 -0.04 2.12 2.16 1llcA1 VAL 142 HG13 0.07 0.01 -0.08 -0.04 0.97 0.92 1llcA1 VAL 142 HG23 0.14 -0.02 -0.02 -0.04 0.95 1.02 1llcA1 ASP 143 H 0.10 0.02 0.04 -0.55 8.40 8.01 1llcA1 ASP 143 HA 0.13 0.06 0.38 -0.75 4.63 4.45 1llcA1 ASP 143 HB2 0.10 -0.13 0.15 -0.04 2.71 2.78 1llcA1 ASP 143 HB3 0.14 0.60 0.12 -0.04 2.70 3.52 1llcA1 ILE 144 H 0.08 0.00 -0.19 -0.55 8.25 7.59 1llcA1 ILE 144 HA 0.15 0.07 0.39 -0.75 4.18 4.04 1llcA1 ILE 144 HB 0.04 -0.16 -0.05 -0.04 1.89 1.68 1llcA1 ILE 144 HG12 -0.02 0.15 -0.07 -0.04 1.49 1.51 1llcA1 ILE 144 HG13 0.04 -0.11 -0.04 -0.04 1.21 1.06 1llcA1 ILE 144 HG23 0.01 0.06 -0.24 -0.04 0.93 0.72 1llcA1 ILE 144 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 1llcA1 LEU 145 H 0.05 0.12 -0.73 -0.55 8.37 7.26 1llcA1 LEU 145 HA 0.10 0.10 0.31 -0.75 4.35 4.10 1llcA1 LEU 145 HB2 0.02 0.38 0.25 -0.04 1.64 2.25 1llcA1 LEU 145 HB3 -0.00 0.02 -0.08 -0.04 1.64 1.54 1llcA1 LEU 145 HG 0.01 -0.08 0.01 -0.04 1.64 1.53 1llcA1 LEU 145 HD13 0.00 0.01 -0.23 -0.04 0.93 0.67 1llcA1 LEU 145 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.75 1llcA1 THR 146 H -0.07 0.36 -0.07 -0.55 8.28 7.96 1llcA1 THR 146 HA -0.19 0.13 0.75 -0.75 4.39 4.33 1llcA1 THR 146 HB -0.11 0.01 0.10 -0.04 4.32 4.28 1llcA1 THR 146 HG23 -0.25 0.02 0.08 -0.04 1.22 1.02 1llcA1 TYR 147 H -0.18 0.23 -0.20 -0.55 8.29 7.60 1llcA1 TYR 147 HA -0.30 0.13 0.35 -0.75 4.56 3.99 1llcA1 TYR 147 HB2 0.08 -0.10 0.11 -0.04 3.06 3.11 1llcA1 TYR 147 HB3 0.07 0.14 0.15 -0.04 2.98 3.30 1llcA1 TYR 147 HD2 -0.48 -0.04 -0.14 -0.04 7.15 6.45 1llcA1 TYR 147 HE2 -0.13 0.17 0.08 -0.04 6.85 6.93 1llcA1 ALA 148 H 0.18 0.17 -0.35 -0.55 8.40 7.85 1llcA1 ALA 148 HA -0.07 0.04 0.33 -0.75 4.34 3.88 1llcA1 ALA 148 HB3 0.32 0.08 0.11 -0.04 1.41 1.88 1llcA1 THR 149 H -0.09 0.46 -0.25 -0.55 8.28 7.85 1llcA1 THR 149 HA -0.22 0.05 0.41 -0.75 4.39 3.87 1llcA1 THR 149 HB -0.23 0.06 0.18 -0.04 4.32 4.29 1llcA1 THR 149 HG23 -0.75 -0.02 0.02 -0.04 1.22 0.43 1llcA1 TRP 150 H -0.07 0.31 -0.47 -0.55 7.97 7.20 1llcA1 TRP 150 HA -0.13 0.06 0.29 -0.75 4.62 4.08 1llcA1 TRP 150 HB2 -0.32 0.05 0.06 -0.04 3.23 2.97 1llcA1 TRP 150 HB3 -0.49 0.15 0.20 -0.04 3.23 3.05 1llcA1 TRP 150 HD1 -0.03 0.28 -0.10 -0.04 7.22 7.33 1llcA1 TRP 150 HE1 -0.02 -0.10 -0.12 -0.04 10.20 9.91 1llcA1 TRP 150 HE3 -1.16 0.03 0.06 -0.04 7.59 6.49 1llcA1 TRP 150 HZ2 0.04 -0.04 -0.03 -0.04 7.44 7.36 1llcA1 TRP 150 HZ3 -0.78 -0.01 0.02 -0.04 7.13 6.31 1llcA1 TRP 150 HH2 0.01 -0.03 0.00 -0.04 7.19 7.13 1llcA1 LYS 151 H -0.32 0.55 0.01 -0.55 8.42 8.11 1llcA1 LYS 151 HA -1.04 0.06 0.35 -0.75 4.32 2.94 1llcA1 LYS 151 HB2 -0.48 0.08 0.16 -0.04 1.87 1.60 1llcA1 LYS 151 HB3 -0.33 -0.02 0.00 -0.04 1.79 1.40 1llcA1 LYS 151 HG2 -0.90 0.00 0.08 -0.04 1.46 0.59 1llcA1 LYS 151 HG3 -0.95 -0.00 0.05 -0.04 1.46 0.52 1llcA1 LYS 151 HD2 -0.14 -0.03 0.03 -0.04 1.69 1.51 1llcA1 LYS 151 HD3 -0.20 -0.00 0.02 -0.04 1.68 1.46 1llcA1 LYS 151 HE2 -0.24 -0.00 0.03 -0.04 2.99 2.73 1llcA1 LYS 151 HE3 0.03 -0.01 0.03 -0.04 2.99 2.99 1llcA1 LEU 152 H -0.20 0.30 -0.39 -0.55 8.37 7.53 1llcA1 LEU 152 HA -0.10 0.09 0.53 -0.75 4.35 4.11 1llcA1 LEU 152 HB2 -0.09 0.08 -0.06 -0.04 1.64 1.53 1llcA1 LEU 152 HB3 -0.04 -0.08 -0.03 -0.04 1.64 1.45 1llcA1 LEU 152 HG -0.07 0.31 0.07 -0.04 1.64 1.91 1llcA1 LEU 152 HD13 -0.02 -0.04 -0.07 -0.04 0.93 0.77 1llcA1 LEU 152 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.73 1llcA1 SER 153 H -0.11 0.25 -0.22 -0.55 8.46 7.84 1llcA1 SER 153 HA 0.19 0.08 0.60 -0.75 4.49 4.60 1llcA1 SER 153 HB2 0.44 -0.12 0.09 -0.04 3.95 4.32 1llcA1 SER 153 HB3 0.01 0.04 0.16 -0.04 3.93 4.10 1llcA1 GLY 154 H -0.15 0.49 -0.17 -0.55 8.43 8.06 1llcA1 GLY 154 HA2 -0.18 -0.00 0.24 -0.51 4.01 3.56 1llcA1 GLY 154 HA3 -0.03 0.10 0.57 -0.51 4.01 4.14 1llcA1 PHE 155 H 0.42 0.17 -1.08 -0.55 8.34 7.30 1llcA1 PHE 155 HA 0.03 0.04 0.29 -0.75 4.62 4.23 1llcA1 PHE 155 HB2 0.19 -0.05 0.02 -0.04 3.15 3.26 1llcA1 PHE 155 HB3 0.14 -0.02 -0.07 -0.04 3.06 3.07 1llcA1 PHE 155 HD2 -0.04 0.09 0.02 -0.04 7.28 7.31 1llcA1 PHE 155 HE2 -0.39 -0.10 0.03 -0.04 7.38 6.87 1llcA1 PHE 155 HZ -0.39 -0.13 -0.26 -0.04 7.32 6.49 1llcA1 PRO 156 HA 0.35 0.17 0.34 -0.51 4.44 4.79 1llcA1 PRO 156 HB2 0.11 -0.08 -0.02 -0.04 2.28 2.26 1llcA1 PRO 156 HB3 0.12 0.02 0.14 -0.04 2.02 2.25 1llcA1 PRO 156 HG2 0.04 0.11 0.04 -0.04 2.03 2.17 1llcA1 PRO 156 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1llcA1 PRO 156 HD2 0.05 0.11 0.15 -0.04 3.68 3.94 1llcA1 PRO 156 HD3 -0.05 0.18 0.15 -0.04 3.65 3.89 1llcA1 LYS 157 H 0.19 0.13 0.14 -0.55 8.42 8.33 1llcA1 LYS 157 HA -0.16 0.12 0.24 -0.75 4.32 3.77 1llcA1 LYS 157 HB2 0.05 -0.01 0.11 -0.04 1.87 1.97 1llcA1 LYS 157 HB3 0.16 -0.03 0.16 -0.04 1.79 2.03 1llcA1 LYS 157 HG2 0.14 0.07 0.06 -0.04 1.46 1.70 1llcA1 LYS 157 HG3 0.22 -0.03 0.15 -0.04 1.46 1.76 1llcA1 LYS 157 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 1llcA1 LYS 157 HD3 -0.12 -0.02 0.01 -0.04 1.68 1.51 1llcA1 LYS 157 HE2 0.40 0.04 0.01 -0.04 2.99 3.40 1llcA1 LYS 157 HE3 0.24 0.03 0.02 -0.04 2.99 3.24 1llcA1 ASN 158 H 0.09 0.07 -0.70 -0.55 8.53 7.45 1llcA1 ASN 158 HA 0.09 0.04 0.41 -0.75 4.76 4.55 1llcA1 ASN 158 HB2 0.04 -0.41 0.05 -0.04 2.88 2.53 1llcA1 ASN 158 HB3 0.03 0.13 0.06 -0.04 2.79 2.96 1llcA1 ASN 158 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 1llcA1 ASN 158 HD22 0.00 -0.08 -0.29 -0.04 7.74 7.33 1llcA1 ARG 159 H 0.12 0.13 -0.21 -0.55 8.46 7.95 1llcA1 ARG 159 HA 0.08 0.06 0.22 -0.75 4.34 3.94 1llcA1 ARG 159 HB2 0.20 -0.03 -0.14 -0.04 1.90 1.90 1llcA1 ARG 159 HB3 0.20 0.17 0.18 -0.04 1.80 2.30 1llcA1 ARG 159 HG2 0.04 -0.11 -0.15 -0.04 1.67 1.41 1llcA1 ARG 159 HG3 0.05 0.20 0.35 -0.04 1.67 2.23 1llcA1 ARG 159 HD2 0.02 0.02 0.09 -0.04 3.22 3.32 1llcA1 ARG 159 HD3 0.06 -0.11 0.01 -0.04 3.22 3.14 1llcA1 VAL 160 H 0.20 0.41 0.05 -0.55 8.24 8.35 1llcA1 VAL 160 HA 0.20 0.11 0.46 -0.75 4.13 4.16 1llcA1 VAL 160 HB 0.05 -0.02 0.01 -0.04 2.12 2.12 1llcA1 VAL 160 HG13 0.22 -0.02 -0.15 -0.04 0.97 0.98 1llcA1 VAL 160 HG23 0.20 0.10 0.02 -0.04 0.95 1.22 1llcA1 VAL 161 H 0.13 0.74 0.37 -0.55 8.24 8.93 1llcA1 VAL 161 HA 0.11 0.07 0.67 -0.75 4.13 4.23 1llcA1 VAL 161 HB 0.09 0.17 0.20 -0.04 2.12 2.54 1llcA1 VAL 161 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 1llcA1 VAL 161 HG23 0.07 -0.01 -0.09 -0.04 0.95 0.89 1llcA1 GLY 162 H 0.12 0.29 0.05 -0.55 8.43 8.34 1llcA1 GLY 162 HA2 0.04 0.13 0.71 -0.51 4.01 4.38 1llcA1 GLY 162 HA3 0.10 -0.14 0.37 -0.51 4.01 3.83 1llcA1 SER 163 H 0.07 -0.10 -0.16 -0.55 8.46 7.72 1llcA1 SER 163 HA 0.05 0.21 0.35 -0.75 4.49 4.35 1llcA1 SER 163 HB2 0.06 0.36 -0.28 -0.04 3.95 4.04 1llcA1 SER 163 HB3 0.07 -0.31 0.07 -0.04 3.93 3.72 1llcA1 GLY 164 H 0.08 0.18 0.08 -0.55 8.43 8.22 1llcA1 GLY 164 HA2 0.02 0.04 0.28 -0.51 4.01 3.83 1llcA1 GLY 164 HA3 0.01 -0.07 0.39 -0.51 4.01 3.82 1llcA1 THR 165 H -0.07 0.12 0.12 -0.55 8.28 7.90 1llcA1 THR 165 HA -0.16 0.01 0.31 -0.75 4.39 3.79 1llcA1 THR 165 HB -0.04 0.05 -0.16 -0.04 4.32 4.14 1llcA1 THR 165 HG23 -0.05 0.00 -0.13 -0.04 1.22 1.00 1llcA1 SER 166 H -0.02 0.42 -0.17 -0.55 8.46 8.14 1llcA1 SER 166 HA 0.03 0.04 0.45 -0.75 4.49 4.26 1llcA1 SER 166 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1llcA1 SER 166 HB3 0.03 -0.00 0.01 -0.04 3.93 3.93 1llcA1 LEU 167 H -0.07 0.40 -0.14 -0.55 8.37 8.02 1llcA1 LEU 167 HA 0.01 0.16 0.58 -0.75 4.35 4.35 1llcA1 LEU 167 HB2 0.04 0.05 -0.02 -0.04 1.64 1.67 1llcA1 LEU 167 HB3 0.03 -0.02 -0.02 -0.04 1.64 1.60 1llcA1 LEU 167 HG 0.06 0.00 0.07 -0.04 1.64 1.73 1llcA1 LEU 167 HD13 0.04 0.04 -0.08 -0.04 0.93 0.89 1llcA1 LEU 167 HD23 0.09 -0.02 -0.21 -0.04 0.89 0.71 1llcA1 ASP 168 H -0.10 0.72 -0.21 -0.55 8.40 8.26 1llcA1 ASP 168 HA -0.02 0.30 1.08 -0.75 4.63 5.24 1llcA1 ASP 168 HB2 -0.15 0.07 0.09 -0.04 2.71 2.67 1llcA1 ASP 168 HB3 -0.08 -0.06 0.05 -0.04 2.70 2.57 1llcA1 THR 169 H -0.02 0.44 0.07 -0.55 8.28 8.23 1llcA1 THR 169 HA 0.04 0.04 0.36 -0.75 4.39 4.07 1llcA1 THR 169 HB 0.06 -0.03 0.22 -0.04 4.32 4.53 1llcA1 THR 169 HG23 0.09 0.01 0.01 -0.04 1.22 1.29 1llcA1 ALA 170 H 0.01 0.41 -0.00 -0.55 8.40 8.27 1llcA1 ALA 170 HA -0.01 0.09 0.39 -0.75 4.34 4.06 1llcA1 ALA 170 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 1llcA1 ARG 171 H 0.03 0.07 -0.65 -0.55 8.46 7.36 1llcA1 ARG 171 HA 0.03 0.13 0.39 -0.75 4.34 4.13 1llcA1 ARG 171 HB2 0.07 0.05 0.05 -0.04 1.90 2.03 1llcA1 ARG 171 HB3 0.06 0.03 -0.05 -0.04 1.80 1.80 1llcA1 ARG 171 HG2 0.03 -0.09 -0.07 -0.04 1.67 1.51 1llcA1 ARG 171 HG3 0.03 0.40 0.07 -0.04 1.67 2.13 1llcA1 ARG 171 HD2 0.04 0.05 0.05 -0.04 3.22 3.31 1llcA1 ARG 171 HD3 0.04 0.01 0.00 -0.04 3.22 3.23 1llcA1 PHE 172 H 0.15 0.38 -0.13 -0.55 8.34 8.19 1llcA1 PHE 172 HA -0.05 0.02 0.27 -0.75 4.62 4.11 1llcA1 PHE 172 HB2 -0.13 0.09 0.10 -0.04 3.15 3.17 1llcA1 PHE 172 HB3 -0.15 0.17 0.15 -0.04 3.06 3.19 1llcA1 PHE 172 HD2 -0.21 0.04 -0.19 -0.04 7.28 6.89 1llcA1 PHE 172 HE2 -0.60 -0.05 -0.13 -0.04 7.38 6.56 1llcA1 PHE 172 HZ -2.69 -0.02 -0.10 -0.04 7.32 4.47 1llcA1 ARG 173 H 0.00 0.74 -0.14 -0.55 8.46 8.51 1llcA1 ARG 173 HA -0.27 -0.03 0.21 -0.75 4.34 3.50 1llcA1 ARG 173 HB2 -0.06 0.11 0.06 -0.04 1.90 1.96 1llcA1 ARG 173 HB3 -0.11 -0.04 -0.04 -0.04 1.80 1.57 1llcA1 ARG 173 HG2 -0.16 0.08 0.00 -0.04 1.67 1.55 1llcA1 ARG 173 HG3 -0.08 0.05 0.06 -0.04 1.67 1.66 1llcA1 ARG 173 HD2 -0.05 -0.11 -0.19 -0.04 3.22 2.83 1llcA1 ARG 173 HD3 -0.07 -0.04 0.03 -0.04 3.22 3.10 1llcA1 GLN 174 H -0.05 0.40 -0.39 -0.55 8.47 7.88 1llcA1 GLN 174 HA -0.06 0.01 0.64 -0.75 4.36 4.19 1llcA1 GLN 174 HB2 -0.04 0.01 0.10 -0.04 2.15 2.18 1llcA1 GLN 174 HB3 -0.02 0.04 0.22 -0.04 2.02 2.23 1llcA1 GLN 174 HG2 -0.03 -0.01 0.13 -0.04 2.40 2.45 1llcA1 GLN 174 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.28 1llcA1 GLN 174 HE21 -0.03 0.01 0.02 -0.04 6.97 6.93 1llcA1 GLN 174 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 1llcA1 SER 175 H -0.10 0.38 -0.41 -0.55 8.46 7.78 1llcA1 SER 175 HA -0.01 0.17 0.83 -0.75 4.49 4.72 1llcA1 SER 175 HB2 0.04 0.04 -0.14 -0.04 3.95 3.85 1llcA1 SER 175 HB3 0.04 0.00 -0.02 -0.04 3.93 3.91 1llcA1 ILE 176 H -0.18 0.30 0.05 -0.55 8.25 7.87 1llcA1 ILE 176 HA -0.04 0.01 0.35 -0.75 4.18 3.74 1llcA1 ILE 176 HB -0.28 0.20 0.17 -0.04 1.89 1.94 1llcA1 ILE 176 HG12 -0.13 -0.06 -0.05 -0.04 1.49 1.22 1llcA1 ILE 176 HG13 -0.72 0.12 -0.09 -0.04 1.21 0.48 1llcA1 ILE 176 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.62 1llcA1 ILE 176 HD13 -0.92 -0.03 -0.20 -0.04 0.88 -0.31 1llcA1 ALA 177 H -0.10 0.35 0.01 -0.55 8.40 8.11 1llcA1 ALA 177 HA -0.06 0.13 0.12 -0.75 4.34 3.77 1llcA1 ALA 177 HB3 -0.06 0.06 -0.07 -0.04 1.41 1.30 1llcA1 GLU 178 H -0.03 0.12 -0.16 -0.55 8.60 7.99 1llcA1 GLU 178 HA -0.02 0.11 0.20 -0.75 4.29 3.82 1llcA1 GLU 178 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 1llcA1 GLU 178 HB3 -0.01 0.01 0.05 -0.04 1.99 2.00 1llcA1 GLU 178 HG2 -0.02 0.00 0.04 -0.04 2.34 2.32 1llcA1 GLU 178 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.30 1llcA1 MET 179 H -0.01 0.14 -0.64 -0.55 8.47 7.42 1llcA1 MET 179 HA 0.00 -0.07 0.41 -0.75 4.52 4.11 1llcA1 MET 179 HB2 0.01 0.09 0.06 -0.04 2.15 2.27 1llcA1 MET 179 HB3 -0.01 0.23 0.02 -0.04 2.03 2.23 1llcA1 MET 179 HG2 -0.00 0.01 -0.18 -0.04 2.63 2.41 1llcA1 MET 179 HG3 0.01 -0.08 0.01 -0.04 2.56 2.45 1llcA1 MET 179 HE3 0.05 -0.00 -0.02 -0.04 2.10 2.08 1llcA1 VAL 180 H -0.02 0.80 0.13 -0.55 8.24 8.61 1llcA1 VAL 180 HA -0.01 0.05 0.58 -0.75 4.13 3.99 1llcA1 VAL 180 HB -0.03 0.05 0.16 -0.04 2.12 2.26 1llcA1 VAL 180 HG13 -0.02 -0.12 0.13 -0.04 0.97 0.92 1llcA1 VAL 180 HG23 -0.02 0.03 0.05 -0.04 0.95 0.97 1llcA1 ASN 181 H -0.02 -0.09 0.14 -0.55 8.53 8.02 1llcA1 ASN 181 HA -0.02 0.39 1.06 -0.75 4.76 5.44 1llcA1 ASN 181 HB2 -0.01 -0.02 -0.04 -0.04 2.88 2.76 1llcA1 ASN 181 HB3 -0.02 -0.05 -0.14 -0.04 2.79 2.55 1llcA1 ASN 181 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 1llcA1 ASN 181 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.61 1llcA1 VAL 182 H -0.03 -0.14 0.10 -0.55 8.24 7.63 1llcA1 VAL 182 HA -0.03 -0.02 0.42 -0.75 4.13 3.75 1llcA1 VAL 182 HB -0.05 0.04 -0.02 -0.04 2.12 2.05 1llcA1 VAL 182 HG13 -0.03 0.02 0.02 -0.04 0.97 0.94 1llcA1 VAL 182 HG23 -0.03 -0.01 0.09 -0.04 0.95 0.96 1llcA1 ASP 183 H -0.03 0.06 0.20 -0.55 8.40 8.08 1llcA1 ASP 183 HA -0.04 0.01 0.45 -0.75 4.63 4.29 1llcA1 ASP 183 HB2 -0.03 0.01 0.13 -0.04 2.71 2.78 1llcA1 ASP 183 HB3 -0.04 -0.10 0.05 -0.04 2.70 2.58 1llcA1 ALA 184 H -0.05 0.07 0.12 -0.55 8.40 7.99 1llcA1 ALA 184 HA -0.10 0.10 0.33 -0.75 4.34 3.91 1llcA1 ALA 184 HB3 -0.06 0.01 0.08 -0.04 1.41 1.39 1llcA1 ARG 185 H -0.12 0.15 0.02 -0.55 8.46 7.97 1llcA1 ARG 185 HA -0.11 0.02 0.29 -0.75 4.34 3.79 1llcA1 ARG 185 HB2 -0.05 0.10 -0.37 -0.04 1.90 1.54 1llcA1 ARG 185 HB3 -0.05 0.01 0.06 -0.04 1.80 1.79 1llcA1 ARG 185 HG2 -0.03 0.02 -0.04 -0.04 1.67 1.58 1llcA1 ARG 185 HG3 -0.03 0.03 0.05 -0.04 1.67 1.67 1llcA1 ARG 185 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.12 1llcA1 ARG 185 HD3 -0.04 -0.07 -0.17 -0.04 3.22 2.89 1llcA1 SER 186 H -0.14 0.19 -1.37 -0.55 8.46 6.59 1llcA1 SER 186 HA -0.11 0.14 0.69 -0.75 4.49 4.46 1llcA1 SER 186 HB2 -0.10 0.05 0.12 -0.04 3.95 3.97 1llcA1 SER 186 HB3 -0.05 -0.12 0.16 -0.04 3.93 3.87 1llcA1 VAL 187 H -0.14 0.13 0.04 -0.55 8.24 7.72 1llcA1 VAL 187 HA -0.13 -0.05 0.25 -0.75 4.13 3.45 1llcA1 VAL 187 HB -0.18 -0.10 0.01 -0.04 2.12 1.82 1llcA1 VAL 187 HG13 -0.16 0.02 -0.21 -0.04 0.97 0.57 1llcA1 VAL 187 HG23 -0.10 0.06 -0.11 -0.04 0.95 0.76 1llcA1 HIS 188 H -0.02 0.79 0.22 -0.55 8.41 8.85 1llcA1 HIS 188 HA -0.18 0.21 1.01 -0.75 4.63 4.91 1llcA1 HIS 188 HB2 -0.22 -0.04 -0.02 -0.04 3.26 2.94 1llcA1 HIS 188 HB3 -0.08 -0.07 -0.06 -0.04 3.20 2.95 1llcA1 HIS 188 HD2 -0.00 -0.05 -0.05 -0.04 6.97 6.82 1llcA1 HIS 188 HE1 -0.01 -0.12 -0.09 -0.04 7.75 7.48 1llcA1 ALA 189 H -0.28 0.32 0.15 -0.55 8.40 8.05 1llcA1 ALA 189 HA -0.25 0.00 0.40 -0.75 4.34 3.73 1llcA1 ALA 189 HB3 -0.00 0.04 0.07 -0.04 1.41 1.48 1llcA1 TYR 190 H 0.14 0.17 0.17 -0.55 8.29 8.21 1llcA1 TYR 190 HA 0.01 0.27 1.12 -0.75 4.56 5.22 1llcA1 TYR 190 HB2 -0.00 -0.06 -0.04 -0.04 3.06 2.92 1llcA1 TYR 190 HB3 -0.08 0.15 0.07 -0.04 2.98 3.08 1llcA1 TYR 190 HD2 0.09 -0.04 0.03 -0.04 7.15 7.19 1llcA1 TYR 190 HE2 0.01 0.06 -0.03 -0.04 6.85 6.84 1llcA1 ILE 191 H 0.04 0.27 0.23 -0.55 8.25 8.24 1llcA1 ILE 191 HA -0.50 0.16 0.79 -0.75 4.18 3.88 1llcA1 ILE 191 HB -0.25 -0.01 -0.27 -0.04 1.89 1.31 1llcA1 ILE 191 HG12 -0.34 -0.04 -0.06 -0.04 1.49 1.01 1llcA1 ILE 191 HG13 -0.68 0.03 -0.08 -0.04 1.21 0.44 1llcA1 ILE 191 HG23 -0.15 -0.01 -0.05 -0.04 0.93 0.68 1llcA1 ILE 191 HD13 -0.23 0.00 -0.14 -0.04 0.88 0.47 1llcA1 MET 192 H -0.70 0.33 0.24 -0.55 8.47 7.80 1llcA1 MET 192 HA -0.20 0.18 0.34 -0.75 4.52 4.09 1llcA1 MET 192 HB2 -1.09 0.01 0.10 -0.04 2.15 1.12 1llcA1 MET 192 HB3 -0.11 -0.00 0.31 -0.04 2.03 2.19 1llcA1 MET 192 HG2 -0.13 0.04 0.20 -0.04 2.63 2.70 1llcA1 MET 192 HG3 -0.26 -0.10 -0.30 -0.04 2.56 1.85 1llcA1 MET 192 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1llcA1 GLY 193 H -0.00 0.43 0.27 -0.55 8.43 8.59 1llcA1 GLY 193 HA2 0.12 0.08 0.44 -0.51 4.01 4.14 1llcA1 GLY 193 HA3 0.12 0.10 0.75 -0.51 4.01 4.47 1llcA1 GLU 194 H 0.06 0.14 0.09 -0.55 8.60 8.35 1llcA1 GLU 194 HA 0.06 0.19 1.00 -0.75 4.29 4.78 1llcA1 GLU 194 HB2 0.09 0.11 0.21 -0.04 2.09 2.46 1llcA1 GLU 194 HB3 0.11 -0.03 0.17 -0.04 1.99 2.20 1llcA1 GLU 194 HG2 0.08 0.03 -0.04 -0.04 2.34 2.37 1llcA1 GLU 194 HG3 0.08 0.02 -0.09 -0.04 2.34 2.31 1llcA1 HIS 195 H 0.14 0.28 0.03 -0.55 8.41 8.30 1llcA1 HIS 195 HA 0.01 0.12 0.63 -0.75 4.63 4.63 1llcA1 HIS 195 HB2 0.03 -0.09 -0.13 -0.04 3.26 3.03 1llcA1 HIS 195 HB3 0.03 -0.05 0.25 -0.04 3.20 3.38 1llcA1 HIS 195 HD2 -0.01 0.03 -0.13 -0.04 6.97 6.82 1llcA1 HIS 195 HE1 0.02 0.06 -0.07 -0.04 7.75 7.73 1llcA1 GLY 196 H 0.13 0.11 0.07 -0.55 8.43 8.19 1llcA1 GLY 196 HA2 0.07 0.06 0.45 -0.51 4.01 4.08 1llcA1 GLY 196 HA3 0.07 0.24 0.48 -0.51 4.01 4.30 1llcA1 ASP 197 H 0.06 0.20 0.15 -0.55 8.40 8.27 1llcA1 ASP 197 HA 0.06 0.09 0.36 -0.75 4.63 4.39 1llcA1 ASP 197 HB2 0.07 0.00 -0.11 -0.04 2.71 2.63 1llcA1 ASP 197 HB3 0.06 0.11 0.20 -0.04 2.70 3.03 1llcA1 THR 198 H 0.11 -0.38 -0.69 -0.55 8.28 6.77 1llcA1 THR 198 HA 0.09 0.31 0.85 -0.75 4.39 4.89 1llcA1 THR 198 HB 0.09 0.02 0.06 -0.04 4.32 4.44 1llcA1 THR 198 HG23 0.06 0.04 -0.03 -0.04 1.22 1.26 1llcA1 GLU 199 H 0.13 -0.34 -0.05 -0.55 8.60 7.79 1llcA1 GLU 199 HA 0.05 0.16 0.43 -0.75 4.29 4.18 1llcA1 GLU 199 HB2 0.27 -0.03 -0.04 -0.04 2.09 2.25 1llcA1 GLU 199 HB3 -0.10 0.06 -0.14 -0.04 1.99 1.77 1llcA1 GLU 199 HG2 -0.04 0.22 -0.11 -0.04 2.34 2.37 1llcA1 GLU 199 HG3 0.07 -0.13 -0.02 -0.04 2.34 2.22 1llcA1 PHE 200 H -0.45 0.23 0.10 -0.55 8.34 7.66 1llcA1 PHE 200 HA -0.33 0.21 0.76 -0.75 4.62 4.50 1llcA1 PHE 200 HB2 -0.06 0.03 0.07 -0.04 3.15 3.14 1llcA1 PHE 200 HB3 -0.06 0.17 -0.19 -0.04 3.06 2.94 1llcA1 PHE 200 HD2 -0.06 0.09 -0.13 -0.04 7.28 7.13 1llcA1 PHE 200 HE2 -0.08 -0.03 -0.08 -0.04 7.38 7.16 1llcA1 PHE 200 HZ -0.15 0.02 0.03 -0.04 7.32 7.18 1llcA1 PRO 201 HA -0.86 0.21 0.86 -0.51 4.44 4.13 1llcA1 PRO 201 HB2 -1.65 -0.02 -0.06 -0.04 2.28 0.50 1llcA1 PRO 201 HB3 -2.13 0.08 0.05 -0.04 2.02 -0.01 1llcA1 PRO 201 HG2 -0.81 0.03 0.11 -0.04 2.03 1.32 1llcA1 PRO 201 HG3 -1.71 0.02 0.05 -0.04 2.03 0.35 1llcA1 PRO 201 HD2 -0.44 0.13 0.26 -0.04 3.68 3.59 1llcA1 PRO 201 HD3 -1.65 0.17 0.01 -0.04 3.65 2.14 1llcA1 VAL 202 H -0.31 0.39 0.05 -0.55 8.24 7.82 1llcA1 VAL 202 HA 0.10 0.12 0.78 -0.75 4.13 4.37 1llcA1 VAL 202 HB 0.19 -0.04 0.17 -0.04 2.12 2.40 1llcA1 VAL 202 HG13 0.09 0.04 -0.02 -0.04 0.97 1.03 1llcA1 VAL 202 HG23 0.11 -0.02 0.00 -0.04 0.95 1.00 1llcA1 TRP 203 H 0.22 0.57 0.01 -0.55 7.97 8.22 1llcA1 TRP 203 HA 0.14 0.06 0.49 -0.75 4.62 4.55 1llcA1 TRP 203 HB2 0.08 -0.01 0.04 -0.04 3.23 3.30 1llcA1 TRP 203 HB3 0.09 0.13 -0.03 -0.04 3.23 3.38 1llcA1 TRP 203 HD1 0.06 0.03 0.06 -0.04 7.22 7.32 1llcA1 TRP 203 HE1 0.11 -0.05 0.04 -0.04 10.20 10.26 1llcA1 TRP 203 HE3 0.14 0.03 0.06 -0.04 7.59 7.78 1llcA1 TRP 203 HZ2 0.27 -0.15 -0.00 -0.04 7.44 7.51 1llcA1 TRP 203 HZ3 -0.03 0.05 -0.04 -0.04 7.13 7.06 1llcA1 TRP 203 HH2 0.12 0.04 -0.07 -0.04 7.19 7.23 1llcA1 SER 204 H 0.28 -0.02 -0.23 -0.55 8.46 7.94 1llcA1 SER 204 HA 0.20 0.16 0.41 -0.75 4.49 4.50 1llcA1 SER 204 HB2 0.19 0.02 0.04 -0.04 3.95 4.15 1llcA1 SER 204 HB3 0.15 0.06 0.07 -0.04 3.93 4.17 1llcA1 HIS 205 H 0.28 -0.01 -0.43 -0.55 8.41 7.71 1llcA1 HIS 205 HA 0.09 0.16 0.49 -0.75 4.63 4.62 1llcA1 HIS 205 HB2 0.13 -0.01 0.02 -0.04 3.26 3.36 1llcA1 HIS 205 HB3 0.14 0.04 0.18 -0.04 3.20 3.51 1llcA1 HIS 205 HD2 0.03 0.09 -0.14 -0.04 6.97 6.91 1llcA1 HIS 205 HE1 -0.09 -0.00 -0.14 -0.04 7.75 7.47 1llcA1 ALA 206 H 0.12 0.15 0.04 -0.55 8.40 8.16 1llcA1 ALA 206 HA -0.22 0.05 0.50 -0.75 4.34 3.91 1llcA1 ALA 206 HB3 0.31 0.04 0.17 -0.04 1.41 1.88 1llcA1 ASN 207 H -0.24 0.60 0.19 -0.55 8.53 8.53 1llcA1 ASN 207 HA -0.02 0.00 0.56 -0.75 4.76 4.55 1llcA1 ASN 207 HB2 0.01 -0.33 -0.66 -0.04 2.88 1.85 1llcA1 ASN 207 HB3 -0.02 0.62 -0.33 -0.04 2.79 3.02 1llcA1 ASN 207 HD21 0.15 -0.08 -0.14 -0.04 7.03 6.92 1llcA1 ASN 207 HD22 0.04 0.37 -0.18 -0.04 7.74 7.93 1llcA1 ILE 208 H -0.00 0.22 0.01 -0.55 8.25 7.93 1llcA1 ILE 208 HA 0.04 0.11 0.86 -0.75 4.18 4.44 1llcA1 ILE 208 HB -0.01 0.03 0.08 -0.04 1.89 1.95 1llcA1 ILE 208 HG12 -0.05 0.04 -0.22 -0.04 1.49 1.21 1llcA1 ILE 208 HG13 -0.02 -0.10 -0.02 -0.04 1.21 1.03 1llcA1 ILE 208 HG23 -0.04 0.00 -0.02 -0.04 0.93 0.83 1llcA1 ILE 208 HD13 -0.03 0.03 -0.02 -0.04 0.88 0.83 1llcA1 GLY 209 H 0.02 0.50 -0.07 -0.55 8.43 8.33 1llcA1 GLY 209 HA2 -0.04 0.00 0.22 -0.51 4.01 3.69 1llcA1 GLY 209 HA3 -0.03 -0.04 0.80 -0.51 4.01 4.22 1llcA1 GLY 209 H 0.02 0.50 -0.07 -0.55 8.43 8.33 1llcA1 GLY 209 HA2 -0.04 0.00 0.22 -0.51 4.01 3.69 1llcA1 GLY 209 HA3 -0.03 -0.04 0.80 -0.51 4.01 4.22 1llcA1 VAL 209 H -0.02 0.22 -0.49 -0.55 8.24 7.40 1llcA1 VAL 209 HA -0.08 0.08 0.21 -0.75 4.13 3.59 1llcA1 VAL 209 HB -0.02 0.04 0.18 -0.04 2.12 2.28 1llcA1 VAL 209 HG13 -0.02 -0.05 0.15 -0.04 0.97 1.01 1llcA1 VAL 209 HG23 -0.02 0.00 -0.01 -0.04 0.95 0.88 1llcA1 THR 209 H -0.02 0.26 0.17 -0.55 8.28 8.15 1llcA1 THR 209 HA 0.01 0.47 0.51 -0.75 4.39 4.63 1llcA1 THR 209 HB -0.03 0.32 0.17 -0.04 4.32 4.74 1llcA1 THR 209 HG23 -0.11 -0.09 -0.06 -0.04 1.22 0.91 1llcA1 ILE 210 H 0.07 0.71 0.22 -0.55 8.25 8.70 1llcA1 ILE 210 HA 0.02 0.07 1.21 -0.75 4.18 4.73 1llcA1 ILE 210 HB -0.02 0.01 0.12 -0.04 1.89 1.96 1llcA1 ILE 210 HG12 0.20 0.17 0.18 -0.04 1.49 2.00 1llcA1 ILE 210 HG13 0.01 -0.01 0.09 -0.04 1.21 1.26 1llcA1 ILE 210 HG23 0.03 0.03 -0.09 -0.04 0.93 0.86 1llcA1 ILE 210 HD13 0.37 -0.02 -0.02 -0.04 0.88 1.17 1llcA1 ALA 210 H 0.03 0.08 0.11 -0.55 8.40 8.08 1llcA1 ALA 210 HA 0.04 -0.38 0.12 -0.75 4.34 3.37 1llcA1 ALA 210 HB3 -0.06 0.10 -0.25 -0.04 1.41 1.16 1llcA1 GLU 211 H 0.16 0.05 -0.16 -0.55 8.60 8.10 1llcA1 GLU 211 HA 0.22 0.35 1.35 -0.75 4.29 5.45 1llcA1 GLU 211 HB2 0.34 0.01 0.10 -0.04 2.09 2.50 1llcA1 GLU 211 HB3 0.33 0.04 0.08 -0.04 1.99 2.40 1llcA1 GLU 211 HG2 0.15 0.02 -0.25 -0.04 2.34 2.22 1llcA1 GLU 211 HG3 0.16 0.07 -0.01 -0.04 2.34 2.52 1llcA1 TRP 212 H 0.41 -0.02 0.13 -0.55 7.97 7.94 1llcA1 TRP 212 HA 0.06 0.28 0.69 -0.75 4.62 4.89 1llcA1 TRP 212 HB2 0.02 -0.03 0.11 -0.04 3.23 3.29 1llcA1 TRP 212 HB3 0.02 0.07 0.03 -0.04 3.23 3.31 1llcA1 TRP 212 HD1 0.03 -0.24 -0.17 -0.04 7.22 6.81 1llcA1 TRP 212 HE1 0.02 0.02 -0.03 -0.04 10.20 10.17 1llcA1 TRP 212 HE3 0.02 0.00 -0.01 -0.04 7.59 7.56 1llcA1 TRP 212 HZ2 0.01 0.01 -0.01 -0.04 7.44 7.41 1llcA1 TRP 212 HZ3 0.01 0.01 -0.01 -0.04 7.13 7.10 1llcA1 TRP 212 HH2 0.01 0.01 -0.01 -0.04 7.19 7.16 1llcA1 VAL 213 H 0.18 -0.09 0.11 -0.55 8.24 7.89 1llcA1 VAL 213 HA 0.10 0.37 0.91 -0.75 4.13 4.75 1llcA1 VAL 213 HB 0.05 0.08 0.00 -0.04 2.12 2.21 1llcA1 VAL 213 HG13 0.10 0.01 -0.03 -0.04 0.97 1.01 1llcA1 VAL 213 HG23 0.03 0.01 0.07 -0.04 0.95 1.02 1llcA1 LYS 214 H 0.04 -0.18 0.09 -0.55 8.42 7.81 1llcA1 LYS 214 HA -0.03 0.34 0.85 -0.75 4.32 4.72 1llcA1 LYS 214 HB2 -0.01 -0.05 0.10 -0.04 1.87 1.87 1llcA1 LYS 214 HB3 -0.05 -0.04 0.09 -0.04 1.79 1.75 1llcA1 LYS 214 HG2 -0.06 0.04 0.13 -0.04 1.46 1.53 1llcA1 LYS 214 HG3 -0.03 0.08 0.09 -0.04 1.46 1.56 1llcA1 LYS 214 HD2 -0.03 -0.01 0.03 -0.04 1.69 1.64 1llcA1 LYS 214 HD3 -0.07 -0.05 0.01 -0.04 1.68 1.54 1llcA1 LYS 214 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.89 1llcA1 LYS 214 HE3 -0.03 0.04 0.01 -0.04 2.99 2.98 1llcA1 ALA 215 H -0.02 -0.10 -0.39 -0.55 8.40 7.35 1llcA1 ALA 215 HA -0.25 0.02 0.09 -0.75 4.34 3.45 1llcA1 ALA 215 HB3 -0.33 0.06 -0.11 -0.04 1.41 0.98 1llcA1 HIS 216 H 0.19 0.34 0.10 -0.55 8.41 8.48 1llcA1 HIS 216 HA -0.03 0.05 0.38 -0.75 4.63 4.27 1llcA1 HIS 216 HB2 -0.03 0.06 0.16 -0.04 3.26 3.41 1llcA1 HIS 216 HB3 -0.02 -0.07 0.06 -0.04 3.20 3.13 1llcA1 HIS 216 HD2 -0.03 -0.00 -0.01 -0.04 6.97 6.89 1llcA1 HIS 216 HE1 -0.04 0.07 0.01 -0.04 7.75 7.74 1llcA1 PRO 217 HA -0.01 0.02 0.06 -0.51 4.44 4.00 1llcA1 PRO 217 HB2 -0.01 -0.17 -0.20 -0.04 2.28 1.86 1llcA1 PRO 217 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 1llcA1 PRO 217 HG2 -0.00 0.18 0.04 -0.04 2.03 2.21 1llcA1 PRO 217 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 1llcA1 PRO 217 HD2 -0.03 0.30 0.22 -0.04 3.68 4.12 1llcA1 PRO 217 HD3 0.12 0.06 0.22 -0.04 3.65 4.00 1llcA1 GLU 218 H -0.04 0.17 0.09 -0.55 8.60 8.28 1llcA1 GLU 218 HA -0.05 0.17 0.98 -0.75 4.29 4.63 1llcA1 GLU 218 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 1llcA1 GLU 218 HB3 -0.02 -0.05 -0.03 -0.04 1.99 1.85 1llcA1 GLU 218 HG2 -0.10 -0.01 -0.03 -0.04 2.34 2.17 1llcA1 GLU 218 HG3 -0.11 0.10 -0.19 -0.04 2.34 2.09 1llcA1 ILE 219 H -0.01 0.16 -0.05 -0.55 8.25 7.81 1llcA1 ILE 219 HA 0.03 0.05 0.27 -0.75 4.18 3.78 1llcA1 ILE 219 HB 0.03 0.30 0.59 -0.04 1.89 2.77 1llcA1 ILE 219 HG12 0.06 -0.08 -0.07 -0.04 1.49 1.37 1llcA1 ILE 219 HG13 0.06 0.03 0.07 -0.04 1.21 1.33 1llcA1 ILE 219 HG23 0.02 0.00 -0.10 -0.04 0.93 0.82 1llcA1 ILE 219 HD13 0.04 0.00 0.04 -0.04 0.88 0.92 1llcA1 LYS 220 H -0.00 0.12 -0.23 -0.55 8.42 7.76 1llcA1 LYS 220 HA 0.00 0.23 0.71 -0.75 4.32 4.51 1llcA1 LYS 220 HB2 0.00 -0.07 0.04 -0.04 1.87 1.80 1llcA1 LYS 220 HB3 -0.00 0.08 0.23 -0.04 1.79 2.05 1llcA1 LYS 220 HG2 0.00 0.06 -0.01 -0.04 1.46 1.47 1llcA1 LYS 220 HG3 0.01 -0.02 -0.13 -0.04 1.46 1.28 1llcA1 LYS 220 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.60 1llcA1 LYS 220 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 1llcA1 LYS 220 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1llcA1 LYS 220 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 1llcA1 GLU 221 H -0.01 -0.03 -0.12 -0.55 8.60 7.89 1llcA1 GLU 221 HA -0.02 0.18 0.52 -0.75 4.29 4.21 1llcA1 GLU 221 HB2 -0.04 0.18 -0.30 -0.04 2.09 1.89 1llcA1 GLU 221 HB3 -0.04 -0.19 -0.08 -0.04 1.99 1.64 1llcA1 GLU 221 HG2 -0.04 0.01 0.16 -0.04 2.34 2.43 1llcA1 GLU 221 HG3 -0.06 0.16 0.07 -0.04 2.34 2.46 1llcA1 ASP 222 H -0.01 -0.10 0.06 -0.55 8.40 7.81 1llcA1 ASP 222 HA 0.00 0.05 0.36 -0.75 4.63 4.28 1llcA1 ASP 222 HB2 -0.01 0.16 0.31 -0.04 2.71 3.13 1llcA1 ASP 222 HB3 -0.00 0.01 -0.03 -0.04 2.70 2.64 1llcA1 LYS 223 H -0.02 0.08 -0.16 -0.55 8.42 7.76 1llcA1 LYS 223 HA -0.00 0.19 0.59 -0.75 4.32 4.34 1llcA1 LYS 223 HB2 -0.03 0.08 0.01 -0.04 1.87 1.90 1llcA1 LYS 223 HB3 -0.05 -0.08 0.08 -0.04 1.79 1.71 1llcA1 LYS 223 HG2 -0.01 -0.01 -0.33 -0.04 1.46 1.07 1llcA1 LYS 223 HG3 -0.02 0.06 -0.06 -0.04 1.46 1.40 1llcA1 LYS 223 HD2 -0.06 0.08 -0.04 -0.04 1.69 1.63 1llcA1 LYS 223 HD3 -0.08 -0.13 -0.07 -0.04 1.68 1.35 1llcA1 LYS 223 HE2 -0.00 -0.05 -0.12 -0.04 2.99 2.77 1llcA1 LYS 223 HE3 -0.02 0.08 -0.06 -0.04 2.99 2.95 1llcA1 LEU 225 H -0.05 0.06 0.02 -0.55 8.37 7.86 1llcA1 LEU 225 HA 0.02 0.14 0.41 -0.75 4.35 4.17 1llcA1 LEU 225 HB2 -0.18 -0.20 0.12 -0.04 1.64 1.33 1llcA1 LEU 225 HB3 -0.25 0.11 0.07 -0.04 1.64 1.53 1llcA1 LEU 225 HG -0.12 0.00 0.05 -0.04 1.64 1.53 1llcA1 LEU 225 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.74 1llcA1 LEU 225 HD23 -0.32 0.12 -0.14 -0.04 0.89 0.51 1llcA1 VAL 226 H 0.24 0.20 0.07 -0.55 8.24 8.19 1llcA1 VAL 226 HA 0.56 0.03 0.38 -0.75 4.13 4.35 1llcA1 VAL 226 HB 0.14 0.26 0.05 -0.04 2.12 2.53 1llcA1 VAL 226 HG13 0.23 0.01 -0.15 -0.04 0.97 1.01 1llcA1 VAL 226 HG23 0.18 0.01 -0.16 -0.04 0.95 0.94 1llcA1 LYS 227 H 0.13 0.92 -0.24 -0.55 8.42 8.68 1llcA1 LYS 227 HA 0.07 0.05 0.37 -0.75 4.32 4.06 1llcA1 LYS 227 HB2 0.07 0.27 0.08 -0.04 1.87 2.25 1llcA1 LYS 227 HB3 0.09 -0.01 -0.06 -0.04 1.79 1.77 1llcA1 LYS 227 HG2 0.05 0.05 -0.08 -0.04 1.46 1.44 1llcA1 LYS 227 HG3 0.05 -0.09 -0.02 -0.04 1.46 1.36 1llcA1 LYS 227 HD2 0.04 -0.06 0.04 -0.04 1.69 1.66 1llcA1 LYS 227 HD3 0.04 0.15 0.04 -0.04 1.68 1.86 1llcA1 LYS 227 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1llcA1 LYS 227 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 1llcA1 MET 228 H 0.23 0.07 -0.59 -0.55 8.47 7.63 1llcA1 MET 228 HA 0.12 0.21 0.42 -0.75 4.52 4.52 1llcA1 MET 228 HB2 0.14 0.08 0.04 -0.04 2.15 2.36 1llcA1 MET 228 HB3 0.13 0.09 -0.07 -0.04 2.03 2.14 1llcA1 MET 228 HG2 0.33 -0.14 -0.12 -0.04 2.63 2.65 1llcA1 MET 228 HG3 0.34 -0.02 -0.21 -0.04 2.56 2.62 1llcA1 MET 228 HE3 0.33 -0.02 -0.15 -0.04 2.10 2.21 1llcA1 PHE 229 H 0.29 0.60 -0.20 -0.55 8.34 8.47 1llcA1 PHE 229 HA 0.08 0.09 0.83 -0.75 4.62 4.86 1llcA1 PHE 229 HB2 -0.05 0.03 0.05 -0.04 3.15 3.14 1llcA1 PHE 229 HB3 0.14 0.04 0.02 -0.04 3.06 3.21 1llcA1 PHE 229 HD2 0.02 -0.02 0.05 -0.04 7.28 7.29 1llcA1 PHE 229 HE2 0.02 -0.05 -0.07 -0.04 7.38 7.24 1llcA1 PHE 229 HZ 0.03 0.30 -0.04 -0.04 7.32 7.56 1llcA1 GLU 230 H -0.03 0.34 0.04 -0.55 8.60 8.40 1llcA1 GLU 230 HA -0.34 0.00 0.30 -0.75 4.29 3.50 1llcA1 GLU 230 HB2 -0.02 0.08 0.16 -0.04 2.09 2.27 1llcA1 GLU 230 HB3 -0.05 0.05 0.15 -0.04 1.99 2.10 1llcA1 GLU 230 HG2 -0.15 -0.02 0.02 -0.04 2.34 2.15 1llcA1 GLU 230 HG3 -0.13 -0.04 -0.04 -0.04 2.34 2.08 1llcA1 ASP 231 H 0.02 -0.00 -0.80 -0.55 8.40 7.07 1llcA1 ASP 231 HA -0.02 0.03 0.41 -0.75 4.63 4.30 1llcA1 ASP 231 HB2 0.02 0.00 0.06 -0.04 2.71 2.76 1llcA1 ASP 231 HB3 0.02 0.08 -0.12 -0.04 2.70 2.64 1llcA1 VAL 232 H 0.04 0.18 -0.20 -0.55 8.24 7.71 1llcA1 VAL 232 HA 0.06 0.33 1.00 -0.75 4.13 4.76 1llcA1 VAL 232 HB 0.10 -0.02 0.06 -0.04 2.12 2.22 1llcA1 VAL 232 HG13 0.21 0.14 -0.06 -0.04 0.97 1.22 1llcA1 VAL 232 HG23 0.24 -0.04 0.01 -0.04 0.95 1.13 1llcA1 ARG 233 H -0.05 0.60 0.16 -0.55 8.46 8.62 1llcA1 ARG 233 HA -0.01 0.12 0.57 -0.75 4.34 4.27 1llcA1 ARG 233 HB2 0.01 -0.21 0.19 -0.04 1.90 1.85 1llcA1 ARG 233 HB3 0.08 0.02 0.11 -0.04 1.80 1.98 1llcA1 ARG 233 HG2 -0.31 0.23 0.06 -0.04 1.67 1.61 1llcA1 ARG 233 HG3 -0.11 0.06 -0.11 -0.04 1.67 1.47 1llcA1 ARG 233 HD2 0.01 -0.34 0.05 -0.04 3.22 2.90 1llcA1 ARG 233 HD3 -0.28 0.09 -0.05 -0.04 3.22 2.93 1llcA1 ASP 234 H -0.10 0.18 -0.31 -0.55 8.40 7.63 1llcA1 ASP 234 HA -0.28 0.08 0.45 -0.75 4.63 4.13 1llcA1 ASP 234 HB2 -0.04 0.19 0.03 -0.04 2.71 2.86 1llcA1 ASP 234 HB3 0.03 0.01 0.06 -0.04 2.70 2.75 1llcA1 ALA 235 H -0.08 0.21 -1.12 -0.55 8.40 6.87 1llcA1 ALA 235 HA -0.01 0.15 0.52 -0.75 4.34 4.25 1llcA1 ALA 235 HB3 0.01 0.20 0.12 -0.04 1.41 1.70 1llcA1 ALA 236 H -0.24 0.12 -0.48 -0.55 8.40 7.25 1llcA1 ALA 236 HA -0.00 0.19 0.68 -0.75 4.34 4.45 1llcA1 ALA 236 HB3 -0.15 0.02 -0.01 -0.04 1.41 1.23 1llcA1 TYR 237 H -0.32 0.11 -0.09 -0.55 8.29 7.44 1llcA1 TYR 237 HA 0.01 0.10 0.29 -0.75 4.56 4.21 1llcA1 TYR 237 HB2 0.01 0.15 0.06 -0.04 3.06 3.23 1llcA1 TYR 237 HB3 0.01 0.07 -0.02 -0.04 2.98 3.00 1llcA1 TYR 237 HD2 0.00 0.02 0.00 -0.04 7.15 7.14 1llcA1 TYR 237 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.75 1llcA1 GLU 238 H 0.09 0.23 -0.40 -0.55 8.60 7.97 1llcA1 GLU 238 HA 0.08 0.11 0.31 -0.75 4.29 4.03 1llcA1 GLU 238 HB2 0.06 0.05 0.05 -0.04 2.09 2.22 1llcA1 GLU 238 HB3 0.04 0.04 0.02 -0.04 1.99 2.05 1llcA1 GLU 238 HG2 0.04 -0.00 0.03 -0.04 2.34 2.36 1llcA1 GLU 238 HG3 0.04 -0.01 0.06 -0.04 2.34 2.40 1llcA1 ILE 239 H 0.06 0.38 -0.57 -0.55 8.25 7.58 1llcA1 ILE 239 HA 0.06 0.27 1.22 -0.75 4.18 4.97 1llcA1 ILE 239 HB 0.08 -0.03 -0.04 -0.04 1.89 1.85 1llcA1 ILE 239 HG12 0.05 0.00 -0.08 -0.04 1.49 1.43 1llcA1 ILE 239 HG13 0.05 -0.03 -0.56 -0.04 1.21 0.63 1llcA1 ILE 239 HG23 0.06 -0.01 0.04 -0.04 0.93 0.98 1llcA1 ILE 239 HD13 0.05 0.03 0.01 -0.04 0.88 0.93 1llcA1 ILE 240 H 0.10 0.27 -0.37 -0.55 8.25 7.70 1llcA1 ILE 240 HA 0.05 0.02 0.48 -0.75 4.18 3.98 1llcA1 ILE 240 HB 0.12 0.03 0.17 -0.04 1.89 2.17 1llcA1 ILE 240 HG12 0.07 0.07 -0.16 -0.04 1.49 1.43 1llcA1 ILE 240 HG13 0.11 0.29 -0.37 -0.04 1.21 1.21 1llcA1 ILE 240 HG23 0.04 0.00 0.12 -0.04 0.93 1.05 1llcA1 ILE 240 HD13 0.16 -0.03 -0.13 -0.04 0.88 0.84 1llcA1 LYS 241 H 0.05 -0.07 -1.35 -0.55 8.42 6.50 1llcA1 LYS 241 HA 0.02 0.18 0.67 -0.75 4.32 4.44 1llcA1 LYS 241 HB2 0.04 -0.03 0.01 -0.04 1.87 1.84 1llcA1 LYS 241 HB3 0.02 -0.02 -0.21 -0.04 1.79 1.55 1llcA1 LYS 241 HG2 0.02 0.01 -0.14 -0.04 1.46 1.31 1llcA1 LYS 241 HG3 0.04 0.08 -0.24 -0.04 1.46 1.31 1llcA1 LYS 241 HD2 0.03 0.10 -0.00 -0.04 1.69 1.78 1llcA1 LYS 241 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 1llcA1 LYS 241 HE2 0.02 -0.01 -0.06 -0.04 2.99 2.89 1llcA1 LYS 241 HE3 0.04 -0.01 -0.08 -0.04 2.99 2.89 1llcA1 LEU 242 H 0.04 0.16 -0.09 -0.55 8.37 7.94 1llcA1 LEU 242 HA 0.02 0.12 0.61 -0.75 4.35 4.35 1llcA1 LEU 242 HB2 0.04 -0.00 0.21 -0.04 1.64 1.85 1llcA1 LEU 242 HB3 0.03 0.02 0.15 -0.04 1.64 1.79 1llcA1 LEU 242 HG 0.03 -0.01 0.04 -0.04 1.64 1.65 1llcA1 LEU 242 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1llcA1 LEU 242 HD23 0.02 0.02 -0.05 -0.04 0.89 0.83 1llcA1 LYS 243 H 0.01 0.64 0.01 -0.55 8.42 8.52 1llcA1 LYS 243 HA -0.01 0.06 0.33 -0.75 4.32 3.94 1llcA1 LYS 243 HB2 0.03 0.13 0.13 -0.04 1.87 2.12 1llcA1 LYS 243 HB3 0.03 -0.32 0.46 -0.04 1.79 1.92 1llcA1 LYS 243 HG2 -0.14 -0.05 0.02 -0.04 1.46 1.25 1llcA1 LYS 243 HG3 -0.07 0.06 0.06 -0.04 1.46 1.46 1llcA1 LYS 243 HD2 0.01 0.06 0.04 -0.04 1.69 1.76 1llcA1 LYS 243 HD3 0.01 -0.04 0.09 -0.04 1.68 1.71 1llcA1 LYS 243 HE2 -0.75 -0.07 -0.02 -0.04 2.99 2.10 1llcA1 LYS 243 HE3 -0.24 0.03 -0.01 -0.04 2.99 2.74 1llcA1 GLY 244 H 0.02 -0.97 0.14 -0.55 8.43 7.07 1llcA1 GLY 244 HA2 0.02 0.10 0.32 -0.51 4.01 3.94 1llcA1 GLY 244 HA3 -0.01 0.08 0.10 -0.51 4.01 3.67 1llcA1 ALA 245 H 0.03 -0.92 0.19 -0.55 8.40 7.15 1llcA1 ALA 245 HA 0.06 0.08 0.19 -0.75 4.34 3.92 1llcA1 ALA 245 HB3 0.25 0.04 0.19 -0.04 1.41 1.85 1llcA1 THR 246 H 0.11 0.67 0.00 -0.55 8.28 8.51 1llcA1 THR 246 HA 0.14 0.08 0.73 -0.75 4.39 4.58 1llcA1 THR 246 HB 0.08 0.07 0.14 -0.04 4.32 4.58 1llcA1 THR 246 HG23 0.08 -0.02 0.05 -0.04 1.22 1.28 1llcA1 PHE 247 H 0.30 0.32 -0.24 -0.55 8.34 8.16 1llcA1 PHE 247 HA 0.01 0.15 0.56 -0.75 4.62 4.58 1llcA1 PHE 247 HB2 -0.05 -0.07 0.02 -0.04 3.15 3.01 1llcA1 PHE 247 HB3 -0.02 -0.00 -0.20 -0.04 3.06 2.80 1llcA1 PHE 247 HD2 -0.06 -0.01 -0.24 -0.04 7.28 6.92 1llcA1 PHE 247 HE2 -0.09 0.07 -0.04 -0.04 7.38 7.28 1llcA1 PHE 247 HZ -0.25 0.07 -0.05 -0.04 7.32 7.05 1llcA1 TYR 248 H 0.02 0.12 0.15 -0.55 8.29 8.03 1llcA1 TYR 248 HA -0.38 0.22 0.63 -0.75 4.56 4.27 1llcA1 TYR 248 HB2 -0.13 -0.02 0.20 -0.04 3.06 3.07 1llcA1 TYR 248 HB3 -0.13 0.09 -0.06 -0.04 2.98 2.84 1llcA1 TYR 248 HD2 -0.16 -0.00 0.03 -0.04 7.15 6.97 1llcA1 TYR 248 HE2 -0.05 0.05 -0.01 -0.04 6.85 6.79 1llcA1 GLY 249 H 0.11 0.14 0.10 -0.55 8.43 8.24 1llcA1 GLY 249 HA2 0.05 0.15 0.32 -0.51 4.01 4.02 1llcA1 GLY 249 HA3 0.06 0.10 0.27 -0.51 4.01 3.93 1llcA1 ILE 250 H 0.06 0.00 -0.68 -0.55 8.25 7.09 1llcA1 ILE 250 HA 0.07 0.10 0.42 -0.75 4.18 4.01 1llcA1 ILE 250 HB 0.09 -0.01 -0.07 -0.04 1.89 1.86 1llcA1 ILE 250 HG12 0.08 0.05 -0.15 -0.04 1.49 1.43 1llcA1 ILE 250 HG13 0.08 -0.03 -0.29 -0.04 1.21 0.93 1llcA1 ILE 250 HG23 0.08 0.03 -0.29 -0.04 0.93 0.71 1llcA1 ILE 250 HD13 0.10 -0.01 -0.06 -0.04 0.88 0.88 1llcA1 ALA 251 H 0.02 0.25 -0.21 -0.55 8.40 7.92 1llcA1 ALA 251 HA 0.14 0.03 0.38 -0.75 4.34 4.13 1llcA1 ALA 251 HB3 0.01 0.05 0.09 -0.04 1.41 1.52 1llcA1 THR 252 H 0.04 0.59 -0.19 -0.55 8.28 8.17 1llcA1 THR 252 HA 0.02 0.10 0.21 -0.75 4.39 3.96 1llcA1 THR 252 HB 0.03 0.04 -0.00 -0.04 4.32 4.35 1llcA1 THR 252 HG23 0.02 0.01 0.02 -0.04 1.22 1.22 1llcA1 ALA 253 H 0.05 0.18 -0.69 -0.55 8.40 7.41 1llcA1 ALA 253 HA 0.04 0.09 0.54 -0.75 4.34 4.25 1llcA1 ALA 253 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1llcA1 LEU 254 H 0.11 0.56 0.10 -0.55 8.37 8.59 1llcA1 LEU 254 HA 0.13 0.00 0.32 -0.75 4.35 4.05 1llcA1 LEU 254 HB2 0.39 0.07 0.14 -0.04 1.64 2.20 1llcA1 LEU 254 HB3 0.40 0.03 0.09 -0.04 1.64 2.13 1llcA1 LEU 254 HG 0.10 -0.04 0.01 -0.04 1.64 1.66 1llcA1 LEU 254 HD13 0.10 0.07 -0.09 -0.04 0.93 0.96 1llcA1 LEU 254 HD23 -0.04 -0.00 -0.00 -0.04 0.89 0.80 1llcA1 ALA 255 H 0.05 0.23 -0.71 -0.55 8.40 7.42 1llcA1 ALA 255 HA -0.08 0.14 0.48 -0.75 4.34 4.11 1llcA1 ALA 255 HB3 -0.09 0.06 -0.04 -0.04 1.41 1.29 1llcA1 ARG 256 H 0.02 0.32 0.03 -0.55 8.46 8.28 1llcA1 ARG 256 HA 0.01 0.09 0.44 -0.75 4.34 4.13 1llcA1 ARG 256 HB2 0.02 0.02 0.15 -0.04 1.90 2.05 1llcA1 ARG 256 HB3 0.03 0.04 0.22 -0.04 1.80 2.05 1llcA1 ARG 256 HG2 0.03 -0.06 -0.06 -0.04 1.67 1.55 1llcA1 ARG 256 HG3 0.03 0.00 -0.47 -0.04 1.67 1.19 1llcA1 ARG 256 HD2 0.01 0.03 0.04 -0.04 3.22 3.26 1llcA1 ARG 256 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 1llcA1 ILE 257 H 0.05 0.61 -0.07 -0.55 8.25 8.29 1llcA1 ILE 257 HA 0.05 0.00 0.34 -0.75 4.18 3.81 1llcA1 ILE 257 HB 0.07 0.16 0.07 -0.04 1.89 2.14 1llcA1 ILE 257 HG12 0.05 -0.03 -0.04 -0.04 1.49 1.42 1llcA1 ILE 257 HG13 0.05 -0.05 -0.07 -0.04 1.21 1.10 1llcA1 ILE 257 HG23 0.09 0.03 -0.11 -0.04 0.93 0.89 1llcA1 ILE 257 HD13 0.05 0.00 -0.05 -0.04 0.88 0.84 1llcA1 SER 258 H 0.07 0.22 -0.54 -0.55 8.46 7.66 1llcA1 SER 258 HA 0.08 -0.00 -0.02 -0.75 4.49 3.80 1llcA1 SER 258 HB2 0.23 0.14 0.13 -0.04 3.95 4.41 1llcA1 SER 258 HB3 0.05 0.00 -0.05 -0.04 3.93 3.89 1llcA1 LYS 259 H 0.02 0.31 -0.39 -0.55 8.42 7.80 1llcA1 LYS 259 HA -0.00 0.11 0.75 -0.75 4.32 4.42 1llcA1 LYS 259 HB2 -0.02 0.03 0.10 -0.04 1.87 1.95 1llcA1 LYS 259 HB3 0.00 0.01 0.13 -0.04 1.79 1.89 1llcA1 LYS 259 HG2 -0.01 -0.05 -0.08 -0.04 1.46 1.28 1llcA1 LYS 259 HG3 -0.02 0.03 0.01 -0.04 1.46 1.44 1llcA1 LYS 259 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.57 1llcA1 LYS 259 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.54 1llcA1 LYS 259 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.88 1llcA1 LYS 259 HE3 -0.02 0.07 -0.05 -0.04 2.99 2.96 1llcA1 ALA 260 H 0.02 0.32 -0.26 -0.55 8.40 7.94 1llcA1 ALA 260 HA 0.01 -0.06 0.20 -0.75 4.34 3.74 1llcA1 ALA 260 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 1llcA1 ILE 261 H 0.03 0.36 -0.03 -0.55 8.25 8.07 1llcA1 ILE 261 HA 0.02 -0.16 0.04 -0.75 4.18 3.33 1llcA1 ILE 261 HB 0.04 0.04 -0.09 -0.04 1.89 1.83 1llcA1 ILE 261 HG12 0.05 0.07 -0.23 -0.04 1.49 1.35 1llcA1 ILE 261 HG13 0.04 0.13 -0.04 -0.04 1.21 1.30 1llcA1 ILE 261 HG23 0.05 -0.00 -0.02 -0.04 0.93 0.92 1llcA1 ILE 261 HD13 0.06 -0.03 -0.07 -0.04 0.88 0.80 1llcA1 LEU 262 H 0.02 -0.06 0.01 -0.55 8.37 7.79 1llcA1 LEU 262 HA 0.01 -0.01 0.38 -0.75 4.35 3.97 1llcA1 LEU 262 HB2 0.03 -0.07 -0.31 -0.04 1.64 1.24 1llcA1 LEU 262 HB3 0.02 0.45 0.29 -0.04 1.64 2.36 1llcA1 LEU 262 HG -0.01 -0.07 0.05 -0.04 1.64 1.57 1llcA1 LEU 262 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 1llcA1 LEU 262 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 1llcA1 ASN 263 H 0.00 0.72 -0.26 -0.55 8.53 8.45 1llcA1 ASN 263 HA -0.02 0.14 0.61 -0.75 4.76 4.74 1llcA1 ASN 263 HB2 -0.00 0.41 0.15 -0.04 2.88 3.39 1llcA1 ASN 263 HB3 -0.00 -0.12 -0.04 -0.04 2.79 2.59 1llcA1 ASN 263 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 1llcA1 ASN 263 HD22 -0.01 -0.05 -0.00 -0.04 7.74 7.64 1llcA1 ASP 264 H 0.01 0.16 -0.20 -0.55 8.40 7.82 1llcA1 ASP 264 HA 0.01 -0.28 0.45 -0.75 4.63 4.05 1llcA1 ASP 264 HB2 0.00 0.14 -0.20 -0.04 2.71 2.61 1llcA1 ASP 264 HB3 0.00 0.15 0.35 -0.04 2.70 3.16 1llcA1 GLU 265 H 0.01 0.49 0.13 -0.55 8.60 8.68 1llcA1 GLU 265 HA 0.01 0.22 0.51 -0.75 4.29 4.28 1llcA1 GLU 265 HB2 0.01 -0.05 0.03 -0.04 2.09 2.04 1llcA1 GLU 265 HB3 0.01 -0.02 0.06 -0.04 1.99 2.00 1llcA1 GLU 265 HG2 0.00 0.05 -0.11 -0.04 2.34 2.24 1llcA1 GLU 265 HG3 0.00 0.04 -0.14 -0.04 2.34 2.21 1llcA1 ASN 266 H 0.01 -0.03 -0.43 -0.55 8.53 7.52 1llcA1 ASN 266 HA 0.01 -0.02 0.18 -0.75 4.76 4.17 1llcA1 ASN 266 HB2 0.00 0.06 -0.07 -0.04 2.88 2.83 1llcA1 ASN 266 HB3 0.00 0.00 0.17 -0.04 2.79 2.92 1llcA1 ASN 266 HD21 -0.00 -0.04 -0.02 -0.04 7.03 6.93 1llcA1 ASN 266 HD22 -0.00 0.03 -0.00 -0.04 7.74 7.72 1llcA1 ALA 267 H 0.01 0.23 -0.16 -0.55 8.40 7.94 1llcA1 ALA 267 HA 0.02 0.19 0.50 -0.75 4.34 4.30 1llcA1 ALA 267 HB3 0.02 -0.02 -0.05 -0.04 1.41 1.32 1llcA1 VAL 268 H 0.04 0.22 0.13 -0.55 8.24 8.08 1llcA1 VAL 268 HA 0.02 0.30 0.99 -0.75 4.13 4.68 1llcA1 VAL 268 HB 0.07 -0.01 0.09 -0.04 2.12 2.23 1llcA1 VAL 268 HG13 0.12 -0.03 -0.14 -0.04 0.97 0.88 1llcA1 VAL 268 HG23 0.01 0.03 -0.16 -0.04 0.95 0.79 1llcA1 LEU 269 H 0.01 0.68 0.26 -0.55 8.37 8.78 1llcA1 LEU 269 HA 0.10 0.09 0.53 -0.75 4.35 4.31 1llcA1 LEU 269 HB2 0.03 -0.03 -0.14 -0.04 1.64 1.47 1llcA1 LEU 269 HB3 0.04 0.04 -0.30 -0.04 1.64 1.37 1llcA1 LEU 269 HG 0.05 0.30 -0.16 -0.04 1.64 1.79 1llcA1 LEU 269 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 1llcA1 LEU 269 HD23 0.06 -0.02 0.03 -0.04 0.89 0.91 1llcA1 PRO 270 HA -0.08 0.25 0.43 -0.51 4.44 4.53 1llcA1 PRO 270 HB2 -0.02 -0.15 -0.10 -0.04 2.28 1.97 1llcA1 PRO 270 HB3 -0.12 0.02 -0.10 -0.04 2.02 1.77 1llcA1 PRO 270 HG2 0.13 -0.02 0.03 -0.04 2.03 2.13 1llcA1 PRO 270 HG3 0.25 0.04 0.06 -0.04 2.03 2.34 1llcA1 PRO 270 HD2 0.13 0.18 0.22 -0.04 3.68 4.17 1llcA1 PRO 270 HD3 0.23 0.18 0.12 -0.04 3.65 4.15 1llcA1 LEU 271 H -0.02 0.29 0.19 -0.55 8.37 8.29 1llcA1 LEU 271 HA 0.02 0.16 0.39 -0.75 4.35 4.17 1llcA1 LEU 271 HB2 0.05 -0.03 -0.23 -0.04 1.64 1.38 1llcA1 LEU 271 HB3 0.04 0.14 0.08 -0.04 1.64 1.86 1llcA1 LEU 271 HG 0.01 -0.03 -0.25 -0.04 1.64 1.34 1llcA1 LEU 271 HD13 0.03 0.00 -0.12 -0.04 0.93 0.81 1llcA1 LEU 271 HD23 0.03 0.04 -0.32 -0.04 0.89 0.61 1llcA1 SER 272 H 0.06 0.01 -0.08 -0.55 8.46 7.90 1llcA1 SER 272 HA 0.09 -0.01 0.24 -0.75 4.49 4.07 1llcA1 SER 272 HB2 0.27 0.17 -0.04 -0.04 3.95 4.30 1llcA1 SER 272 HB3 0.13 -0.10 -0.07 -0.04 3.93 3.85 1llcA1 VAL 273 H 0.02 0.03 0.32 -0.55 8.24 8.06 1llcA1 VAL 273 HA 0.05 0.27 1.07 -0.75 4.13 4.76 1llcA1 VAL 273 HB -0.07 0.01 0.02 -0.04 2.12 2.03 1llcA1 VAL 273 HG13 -0.01 0.14 0.09 -0.04 0.97 1.16 1llcA1 VAL 273 HG23 -0.05 -0.10 0.17 -0.04 0.95 0.92 1llcA1 TYR 274 H -0.21 -0.12 0.22 -0.55 8.29 7.63 1llcA1 TYR 274 HA -0.88 0.10 0.19 -0.75 4.56 3.22 1llcA1 TYR 274 HB2 -1.07 0.37 0.52 -0.04 3.06 2.84 1llcA1 TYR 274 HB3 -0.48 -0.01 0.22 -0.04 2.98 2.67 1llcA1 TYR 274 HD2 -0.62 0.03 -0.00 -0.04 7.15 6.51 1llcA1 TYR 274 HE2 -0.43 0.08 -0.02 -0.04 6.85 6.44 1llcA1 MET 275 H -0.18 0.01 0.13 -0.55 8.47 7.88 1llcA1 MET 275 HA -0.15 -0.07 0.39 -0.75 4.52 3.94 1llcA1 MET 275 HB2 -0.09 0.27 -0.08 -0.04 2.15 2.21 1llcA1 MET 275 HB3 -0.04 -0.19 -0.03 -0.04 2.03 1.73 1llcA1 MET 275 HG2 -0.05 -0.08 -0.03 -0.04 2.63 2.43 1llcA1 MET 275 HG3 0.05 -0.02 -0.14 -0.04 2.56 2.41 1llcA1 MET 275 HE3 0.08 0.02 -0.17 -0.04 2.10 2.00 1llcA1 ASP 276 H -0.18 0.09 -0.00 -0.55 8.40 7.76 1llcA1 ASP 276 HA -0.22 0.32 0.69 -0.75 4.63 4.67 1llcA1 ASP 276 HB2 -0.18 -0.06 0.00 -0.04 2.71 2.43 1llcA1 ASP 276 HB3 -0.13 0.05 0.08 -0.04 2.70 2.66 1llcA1 GLY 277 H -0.08 0.01 -0.41 -0.55 8.43 7.40 1llcA1 GLY 277 HA2 -0.02 -0.00 0.03 -0.51 4.01 3.51 1llcA1 GLY 277 HA3 -0.05 0.32 0.84 -0.51 4.01 4.60 1llcA1 GLN 278 H -0.12 -0.15 -0.15 -0.55 8.47 7.49 1llcA1 GLN 278 HA -0.19 0.29 0.58 -0.75 4.36 4.29 1llcA1 GLN 278 HB2 -0.18 -0.23 0.15 -0.04 2.15 1.85 1llcA1 GLN 278 HB3 -0.28 0.10 0.12 -0.04 2.02 1.93 1llcA1 GLN 278 HG2 -0.15 0.21 0.04 -0.04 2.40 2.45 1llcA1 GLN 278 HG3 -0.13 0.09 -0.13 -0.04 2.39 2.17 1llcA1 GLN 278 HE21 -0.11 0.04 -0.01 -0.04 6.97 6.86 1llcA1 GLN 278 HE22 -0.11 0.04 0.05 -0.04 7.69 7.64 1llcA1 TYR 279 H -0.07 0.73 -1.10 -0.55 8.29 7.30 1llcA1 TYR 279 HA -0.02 0.11 0.28 -0.75 4.56 4.18 1llcA1 TYR 279 HB2 -0.03 -0.12 -0.22 -0.04 3.06 2.65 1llcA1 TYR 279 HB3 -0.02 -0.20 0.14 -0.04 2.98 2.86 1llcA1 TYR 279 HD2 -0.01 -0.04 0.02 -0.04 7.15 7.08 1llcA1 TYR 279 HE2 0.01 0.06 0.07 -0.04 6.85 6.94 1llcA1 GLY 280 H 0.17 0.13 -0.05 -0.55 8.43 8.13 1llcA1 GLY 280 HA2 0.03 0.19 0.73 -0.51 4.01 4.45 1llcA1 GLY 280 HA3 0.04 0.12 0.26 -0.51 4.01 3.91 1llcA1 ILE 281 H 0.08 0.02 -0.02 -0.55 8.25 7.78 1llcA1 ILE 281 HA 0.02 0.30 0.81 -0.75 4.18 4.54 1llcA1 ILE 281 HB 0.03 0.12 0.02 -0.04 1.89 2.02 1llcA1 ILE 281 HG12 0.11 -0.18 -0.12 -0.04 1.49 1.25 1llcA1 ILE 281 HG13 0.05 0.06 -0.40 -0.04 1.21 0.88 1llcA1 ILE 281 HG23 -0.01 -0.05 -0.06 -0.04 0.93 0.77 1llcA1 ILE 281 HD13 0.14 -0.01 -0.11 -0.04 0.88 0.86 1llcA1 ASN 282 H 0.01 -0.14 -0.27 -0.55 8.53 7.59 1llcA1 ASN 282 HA -0.02 -0.08 0.37 -0.75 4.76 4.27 1llcA1 ASN 282 HB2 -0.09 0.21 -0.07 -0.04 2.88 2.90 1llcA1 ASN 282 HB3 -0.06 -0.37 -0.09 -0.04 2.79 2.24 1llcA1 ASN 282 HD21 -0.01 0.02 -0.09 -0.04 7.03 6.91 1llcA1 ASN 282 HD22 -0.03 0.06 -0.18 -0.04 7.74 7.56 1llcA1 ASP 283 H -0.04 0.30 0.22 -0.55 8.40 8.33 1llcA1 ASP 283 HA 0.03 0.15 0.24 -0.75 4.63 4.30 1llcA1 ASP 283 HB2 0.07 0.17 0.28 -0.04 2.71 3.19 1llcA1 ASP 283 HB3 0.22 -0.02 0.29 -0.04 2.70 3.15 1llcA1 LEU 285 H 0.11 0.06 -0.12 -0.55 8.37 7.87 1llcA1 LEU 285 HA 0.22 0.13 0.51 -0.75 4.35 4.45 1llcA1 LEU 285 HB2 0.14 -0.06 -0.47 -0.04 1.64 1.22 1llcA1 LEU 285 HB3 0.09 0.07 -0.17 -0.04 1.64 1.60 1llcA1 LEU 285 HG 0.07 0.12 -0.09 -0.04 1.64 1.70 1llcA1 LEU 285 HD13 0.07 -0.08 -0.29 -0.04 0.93 0.59 1llcA1 LEU 285 HD23 0.06 0.05 -0.05 -0.04 0.89 0.91 1llcA1 TYR 286 H 0.40 0.18 0.08 -0.55 8.29 8.41 1llcA1 TYR 286 HA 0.13 0.19 0.93 -0.75 4.56 5.06 1llcA1 TYR 286 HB2 0.13 0.20 0.18 -0.04 3.06 3.53 1llcA1 TYR 286 HB3 0.08 -0.16 -0.08 -0.04 2.98 2.77 1llcA1 TYR 286 HD2 0.08 -0.12 -0.36 -0.04 7.15 6.71 1llcA1 TYR 286 HE2 -0.75 0.19 -0.10 -0.04 6.85 6.15 1llcA1 ILE 287 H 0.11 0.40 0.14 -0.55 8.25 8.34 1llcA1 ILE 287 HA 0.11 0.02 0.35 -0.75 4.18 3.91 1llcA1 ILE 287 HB 0.09 0.08 -0.09 -0.04 1.89 1.93 1llcA1 ILE 287 HG12 0.08 0.05 0.18 -0.04 1.49 1.76 1llcA1 ILE 287 HG13 0.08 -0.05 -0.14 -0.04 1.21 1.06 1llcA1 ILE 287 HG23 0.09 0.03 -0.12 -0.04 0.93 0.89 1llcA1 ILE 287 HD13 0.07 -0.01 0.07 -0.04 0.88 0.97 1llcA1 GLY 288 H 0.06 0.43 0.31 -0.55 8.43 8.68 1llcA1 GLY 288 HA2 0.04 0.16 0.46 -0.51 4.01 4.17 1llcA1 GLY 288 HA3 0.04 -0.09 0.39 -0.51 4.01 3.84 1llcA1 THR 289 H -0.02 0.28 0.20 -0.55 8.28 8.19 1llcA1 THR 289 HA -0.07 0.11 0.60 -0.75 4.39 4.28 1llcA1 THR 289 HB -0.02 -0.09 -0.11 -0.04 4.32 4.06 1llcA1 THR 289 HG23 -0.09 0.04 -0.08 -0.04 1.22 1.05 1llcA1 PRO 290 HA -0.24 -0.02 0.28 -0.51 4.44 3.94 1llcA1 PRO 290 HB2 -0.25 0.08 0.08 -0.04 2.28 2.15 1llcA1 PRO 290 HB3 -0.61 0.04 0.02 -0.04 2.02 1.43 1llcA1 PRO 290 HG2 -0.32 0.09 0.04 -0.04 2.03 1.80 1llcA1 PRO 290 HG3 -1.18 -0.01 0.05 -0.04 2.03 0.85 1llcA1 PRO 290 HD2 -0.17 0.14 0.22 -0.04 3.68 3.83 1llcA1 PRO 290 HD3 -0.38 0.08 0.19 -0.04 3.65 3.49 1llcA1 ALA 291 H -0.08 0.38 0.23 -0.55 8.40 8.39 1llcA1 ALA 291 HA -0.07 0.03 0.96 -0.75 4.34 4.50 1llcA1 ALA 291 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.41 1llcA1 VAL 292 H -0.03 0.32 0.13 -0.55 8.24 8.11 1llcA1 VAL 292 HA -0.00 0.22 0.99 -0.75 4.13 4.58 1llcA1 VAL 292 HB -0.02 0.19 0.16 -0.04 2.12 2.41 1llcA1 VAL 292 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.77 1llcA1 VAL 292 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.75 1llcA1 ILE 293 H 0.01 0.25 -0.01 -0.55 8.25 7.95 1llcA1 ILE 293 HA 0.01 0.14 0.86 -0.75 4.18 4.44 1llcA1 ILE 293 HB 0.02 -0.02 -0.21 -0.04 1.89 1.64 1llcA1 ILE 293 HG12 0.04 0.02 -0.14 -0.04 1.49 1.36 1llcA1 ILE 293 HG13 0.03 0.04 -0.46 -0.04 1.21 0.77 1llcA1 ILE 293 HG23 0.02 -0.00 -0.13 -0.04 0.93 0.78 1llcA1 ILE 293 HD13 0.04 0.01 -0.25 -0.04 0.88 0.64 1llcA1 ASN 294 H 0.02 0.64 0.22 -0.55 8.53 8.86 1llcA1 ASN 294 HA 0.01 0.11 0.49 -0.75 4.76 4.62 1llcA1 ASN 294 HB2 0.01 -0.08 0.13 -0.04 2.88 2.90 1llcA1 ASN 294 HB3 0.01 0.04 -0.11 -0.04 2.79 2.69 1llcA1 ASN 294 HD21 0.00 0.04 0.01 -0.04 7.03 7.04 1llcA1 ASN 294 HD22 0.00 0.06 0.02 -0.04 7.74 7.78 1llcA1 ARG 295 H 0.01 0.19 0.21 -0.55 8.46 8.31 1llcA1 ARG 295 HA 0.02 -0.33 0.48 -0.75 4.34 3.75 1llcA1 ARG 295 HB2 0.01 0.06 0.15 -0.04 1.90 2.07 1llcA1 ARG 295 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 1llcA1 ARG 295 HG2 0.01 -0.05 0.18 -0.04 1.67 1.77 1llcA1 ARG 295 HG3 0.01 0.14 0.08 -0.04 1.67 1.86 1llcA1 ARG 295 HD2 0.02 0.02 0.01 -0.04 3.22 3.23 1llcA1 ARG 295 HD3 0.02 -0.02 -0.36 -0.04 3.22 2.82 1llcA1 ASN 296 H 0.01 0.01 -0.16 -0.55 8.53 7.85 1llcA1 ASN 296 HA 0.01 0.09 0.39 -0.75 4.76 4.50 1llcA1 ASN 296 HB2 0.01 -0.06 -0.11 -0.04 2.88 2.69 1llcA1 ASN 296 HB3 0.01 0.05 -0.27 -0.04 2.79 2.55 1llcA1 ASN 296 HD21 0.00 0.01 -0.01 -0.04 7.03 6.99 1llcA1 ASN 296 HD22 0.00 -0.00 -0.05 -0.04 7.74 7.65 1llcA1 GLY 297 H 0.02 0.27 -0.23 -0.55 8.43 7.94 1llcA1 GLY 297 HA2 0.04 0.04 0.11 -0.51 4.01 3.68 1llcA1 GLY 297 HA3 0.04 0.20 0.42 -0.51 4.01 4.16 1llcA1 ILE 298 H 0.03 0.09 -0.00 -0.55 8.25 7.82 1llcA1 ILE 298 HA 0.01 0.13 0.85 -0.75 4.18 4.42 1llcA1 ILE 298 HB 0.02 -0.02 -0.04 -0.04 1.89 1.80 1llcA1 ILE 298 HG12 -0.02 0.07 -0.17 -0.04 1.49 1.33 1llcA1 ILE 298 HG13 -0.01 -0.09 -0.13 -0.04 1.21 0.93 1llcA1 ILE 298 HG23 0.02 -0.00 0.04 -0.04 0.93 0.95 1llcA1 ILE 298 HD13 -0.03 -0.03 -0.12 -0.04 0.88 0.66 1llcA1 GLN 299 H -0.01 0.68 0.26 -0.55 8.47 8.85 1llcA1 GLN 299 HA -0.02 0.08 0.51 -0.75 4.36 4.18 1llcA1 GLN 299 HB2 -0.01 -0.00 0.16 -0.04 2.15 2.26 1llcA1 GLN 299 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 1llcA1 GLN 299 HG2 -0.00 -0.01 -0.06 -0.04 2.40 2.28 1llcA1 GLN 299 HG3 -0.00 0.21 -0.46 -0.04 2.39 2.10 1llcA1 GLN 299 HE21 0.00 -0.13 -0.04 -0.04 6.97 6.76 1llcA1 GLN 299 HE22 0.00 0.01 -0.06 -0.04 7.69 7.60 1llcA1 ASN 301 H -0.04 0.08 -0.11 -0.55 8.53 7.92 1llcA1 ASN 301 HA -0.05 -0.08 0.35 -0.75 4.76 4.22 1llcA1 ASN 301 HB2 -0.03 -0.00 -0.21 -0.04 2.88 2.59 1llcA1 ASN 301 HB3 -0.03 0.20 0.30 -0.04 2.79 3.21 1llcA1 ASN 301 HD21 -0.04 -0.01 -0.07 -0.04 7.03 6.87 1llcA1 ASN 301 HD22 -0.03 0.04 -0.05 -0.04 7.74 7.65 1llcA1 ILE 302 H -0.08 0.16 0.07 -0.55 8.25 7.85 1llcA1 ILE 302 HA -0.08 0.08 0.82 -0.75 4.18 4.25 1llcA1 ILE 302 HB -0.13 -0.03 0.16 -0.04 1.89 1.86 1llcA1 ILE 302 HG12 -0.07 0.08 -0.13 -0.04 1.49 1.33 1llcA1 ILE 302 HG13 -0.08 -0.10 -0.11 -0.04 1.21 0.88 1llcA1 ILE 302 HG23 -0.13 0.00 -0.11 -0.04 0.93 0.65 1llcA1 ILE 302 HD13 -0.11 -0.01 -0.03 -0.04 0.88 0.69 1llcA1 LEU 303 H -0.10 0.31 0.22 -0.55 8.37 8.26 1llcA1 LEU 303 HA -0.10 0.02 0.48 -0.75 4.35 3.99 1llcA1 LEU 303 HB2 -0.12 0.20 0.14 -0.04 1.64 1.83 1llcA1 LEU 303 HB3 -0.09 -0.01 -0.09 -0.04 1.64 1.42 1llcA1 LEU 303 HG -0.06 -0.03 -0.05 -0.04 1.64 1.45 1llcA1 LEU 303 HD13 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1llcA1 LEU 303 HD23 -0.06 -0.02 -0.15 -0.04 0.89 0.62 1llcA1 GLU 304 H -0.12 0.14 0.17 -0.55 8.60 8.24 1llcA1 GLU 304 HA -0.24 0.22 0.96 -0.75 4.29 4.47 1llcA1 GLU 304 HB2 -0.61 -0.06 0.01 -0.04 2.09 1.39 1llcA1 GLU 304 HB3 -0.38 0.05 -0.13 -0.04 1.99 1.49 1llcA1 GLU 304 HG2 -0.13 0.01 0.05 -0.04 2.34 2.23 1llcA1 GLU 304 HG3 -0.09 0.00 -0.18 -0.04 2.34 2.02 1llcA1 ILE 305 H 0.08 0.13 0.08 -0.55 8.25 8.00 1llcA1 ILE 305 HA 0.04 0.28 0.77 -0.75 4.18 4.51 1llcA1 ILE 305 HB 0.24 -0.09 0.04 -0.04 1.89 2.04 1llcA1 ILE 305 HG12 0.01 -0.05 -0.09 -0.04 1.49 1.32 1llcA1 ILE 305 HG13 -0.02 0.14 -0.36 -0.04 1.21 0.93 1llcA1 ILE 305 HG23 0.11 -0.00 -0.23 -0.04 0.93 0.77 1llcA1 ILE 305 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.76 1llcA1 PRO 306 HA 0.08 0.05 0.60 -0.51 4.44 4.66 1llcA1 PRO 306 HB2 0.07 -0.00 0.10 -0.04 2.28 2.40 1llcA1 PRO 306 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 1llcA1 PRO 306 HG2 0.05 0.05 0.07 -0.04 2.03 2.16 1llcA1 PRO 306 HG3 0.03 0.09 0.06 -0.04 2.03 2.17 1llcA1 PRO 306 HD2 0.04 0.08 0.15 -0.04 3.68 3.92 1llcA1 PRO 306 HD3 0.03 0.27 0.11 -0.04 3.65 4.01 1llcA1 LEU 307 H 0.08 0.22 0.06 -0.55 8.37 8.19 1llcA1 LEU 307 HA 0.13 0.29 0.71 -0.75 4.35 4.73 1llcA1 LEU 307 HB2 0.02 0.09 -0.06 -0.04 1.64 1.65 1llcA1 LEU 307 HB3 0.02 -0.28 -0.35 -0.04 1.64 0.99 1llcA1 LEU 307 HG 0.17 0.07 -0.34 -0.04 1.64 1.49 1llcA1 LEU 307 HD13 0.14 0.13 -0.01 -0.04 0.93 1.14 1llcA1 LEU 307 HD23 0.36 0.01 -0.03 -0.04 0.89 1.19 1llcA1 THR 308 H 0.06 0.18 -0.35 -0.55 8.28 7.62 1llcA1 THR 308 HA 0.07 0.17 0.24 -0.75 4.39 4.11 1llcA1 THR 308 HB 0.07 0.11 0.14 -0.04 4.32 4.59 1llcA1 THR 308 HG23 0.11 0.07 0.02 -0.04 1.22 1.38 1llcA1 ASP 309 H 0.08 -0.21 0.03 -0.55 8.40 7.75 1llcA1 ASP 309 HA 0.02 0.15 0.47 -0.75 4.63 4.51 1llcA1 ASP 309 HB2 0.04 0.04 -0.25 -0.04 2.71 2.50 1llcA1 ASP 309 HB3 0.05 0.03 -0.06 -0.04 2.70 2.68 1llcA1 HIS 310 H 0.13 0.04 0.14 -0.55 8.41 8.18 1llcA1 HIS 310 HA -0.03 0.32 1.26 -0.75 4.63 5.42 1llcA1 HIS 310 HB2 0.00 0.12 0.07 -0.04 3.26 3.41 1llcA1 HIS 310 HB3 0.02 0.03 0.10 -0.04 3.20 3.31 1llcA1 HIS 310 HD2 0.02 0.06 0.02 -0.04 6.97 7.02 1llcA1 HIS 310 HE1 0.13 0.02 -0.02 -0.04 7.75 7.84 1llcA1 GLU 311 H 0.16 0.20 0.06 -0.55 8.60 8.48 1llcA1 GLU 311 HA -0.27 0.09 0.37 -0.75 4.29 3.73 1llcA1 GLU 311 HB2 0.16 0.41 0.25 -0.04 2.09 2.86 1llcA1 GLU 311 HB3 0.37 -0.01 0.12 -0.04 1.99 2.43 1llcA1 GLU 311 HG2 0.38 0.03 0.04 -0.04 2.34 2.75 1llcA1 GLU 311 HG3 0.31 -0.10 0.14 -0.04 2.34 2.64 1llcA1 GLU 312 H -0.06 -0.06 -0.79 -0.55 8.60 7.15 1llcA1 GLU 312 HA -0.20 0.11 0.36 -0.75 4.29 3.81 1llcA1 GLU 312 HB2 -0.03 -0.13 -0.13 -0.04 2.09 1.75 1llcA1 GLU 312 HB3 -0.06 0.20 -0.10 -0.04 1.99 2.00 1llcA1 GLU 312 HG2 -0.04 0.10 -0.07 -0.04 2.34 2.29 1llcA1 GLU 312 HG3 -0.10 -0.00 -0.11 -0.04 2.34 2.10 1llcA1 GLU 313 H -0.15 0.21 -0.21 -0.55 8.60 7.90 1llcA1 GLU 313 HA -0.14 0.08 0.35 -0.75 4.29 3.82 1llcA1 GLU 313 HB2 -0.23 0.13 0.22 -0.04 2.09 2.16 1llcA1 GLU 313 HB3 -0.15 0.01 -0.04 -0.04 1.99 1.76 1llcA1 GLU 313 HG2 -0.07 -0.02 0.06 -0.04 2.34 2.28 1llcA1 GLU 313 HG3 -0.05 0.23 0.21 -0.04 2.34 2.69 1llcA1 SER 314 H -0.44 0.58 -0.04 -0.55 8.46 8.01 1llcA1 SER 314 HA -0.28 0.09 0.34 -0.75 4.49 3.90 1llcA1 SER 314 HB2 -0.95 -0.04 0.07 -0.04 3.95 2.99 1llcA1 SER 314 HB3 -0.29 0.07 -0.01 -0.04 3.93 3.66 1llcA1 MET 315 H -0.82 0.37 -0.42 -0.55 8.47 7.06 1llcA1 MET 315 HA -0.23 -0.06 0.41 -0.75 4.52 3.89 1llcA1 MET 315 HB2 -0.61 0.15 0.18 -0.04 2.15 1.82 1llcA1 MET 315 HB3 -0.39 0.26 0.15 -0.04 2.03 2.01 1llcA1 MET 315 HG2 -0.65 -0.00 -0.01 -0.04 2.63 1.93 1llcA1 MET 315 HG3 -0.23 -0.05 -0.17 -0.04 2.56 2.07 1llcA1 MET 315 HE3 -0.00 -0.01 0.02 -0.04 2.10 2.07 1llcA1 GLN 316 H -0.26 0.48 -0.13 -0.55 8.47 8.01 1llcA1 GLN 316 HA -0.10 -0.01 0.36 -0.75 4.36 3.85 1llcA1 GLN 316 HB2 -0.14 0.14 0.16 -0.04 2.15 2.27 1llcA1 GLN 316 HB3 -0.11 0.12 0.14 -0.04 2.02 2.12 1llcA1 GLN 316 HG2 -0.05 0.03 0.00 -0.04 2.40 2.34 1llcA1 GLN 316 HG3 -0.06 -0.03 0.04 -0.04 2.39 2.30 1llcA1 GLN 316 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 1llcA1 GLN 316 HE22 -0.03 0.04 -0.01 -0.04 7.69 7.65 1llcA1 LYS 317 H -0.14 0.33 -0.46 -0.55 8.42 7.60 1llcA1 LYS 317 HA -0.04 0.16 0.66 -0.75 4.32 4.35 1llcA1 LYS 317 HB2 -0.04 -0.03 0.15 -0.04 1.87 1.92 1llcA1 LYS 317 HB3 -0.06 0.00 -0.02 -0.04 1.79 1.66 1llcA1 LYS 317 HG2 -0.14 0.13 0.11 -0.04 1.46 1.52 1llcA1 LYS 317 HG3 -0.06 -0.00 -0.01 -0.04 1.46 1.34 1llcA1 LYS 317 HD2 -0.10 -0.00 -0.15 -0.04 1.69 1.40 1llcA1 LYS 317 HD3 -0.14 -0.10 -0.15 -0.04 1.68 1.26 1llcA1 LYS 317 HE2 -0.03 0.00 -0.01 -0.04 2.99 2.91 1llcA1 LYS 317 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 1llcA1 SER 318 H -0.05 0.34 -0.25 -0.55 8.46 7.96 1llcA1 SER 318 HA 0.03 0.15 0.77 -0.75 4.49 4.69 1llcA1 SER 318 HB2 0.04 0.21 0.37 -0.04 3.95 4.53 1llcA1 SER 318 HB3 0.07 -0.17 0.04 -0.04 3.93 3.83 1llcA1 ALA 319 H 0.00 0.52 0.17 -0.55 8.40 8.55 1llcA1 ALA 319 HA 0.04 -0.06 0.32 -0.75 4.34 3.88 1llcA1 ALA 319 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1llcA1 SER 320 H 0.00 -0.10 -1.19 -0.55 8.46 6.63 1llcA1 SER 320 HA 0.01 0.19 0.78 -0.75 4.49 4.72 1llcA1 SER 320 HB2 -0.01 0.18 0.08 -0.04 3.95 4.15 1llcA1 SER 320 HB3 -0.01 -0.04 -0.03 -0.04 3.93 3.81 1llcA1 GLN 321 H 0.01 0.25 -0.02 -0.55 8.47 8.16 1llcA1 GLN 321 HA 0.01 0.05 0.35 -0.75 4.36 4.01 1llcA1 GLN 321 HB2 0.01 0.17 0.27 -0.04 2.15 2.56 1llcA1 GLN 321 HB3 0.02 -0.03 0.29 -0.04 2.02 2.27 1llcA1 GLN 321 HG2 0.02 -0.00 0.13 -0.04 2.40 2.50 1llcA1 GLN 321 HG3 0.01 -0.06 0.17 -0.04 2.39 2.47 1llcA1 GLN 321 HE21 0.01 -0.00 0.04 -0.04 6.97 6.98 1llcA1 GLN 321 HE22 0.01 -0.03 0.05 -0.04 7.69 7.68 1llcA1 LEU 322 H 0.03 0.35 0.04 -0.55 8.37 8.24 1llcA1 LEU 322 HA 0.01 -0.05 0.77 -0.75 4.35 4.34 1llcA1 LEU 322 HB2 0.05 0.08 -0.11 -0.04 1.64 1.62 1llcA1 LEU 322 HB3 0.04 0.01 -0.14 -0.04 1.64 1.51 1llcA1 LEU 322 HG 0.05 0.00 -0.02 -0.04 1.64 1.63 1llcA1 LEU 322 HD13 0.09 -0.04 -0.03 -0.04 0.93 0.91 1llcA1 LEU 322 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 1llcA1 LYS 323 H 0.00 -0.15 0.01 -0.55 8.42 7.73 1llcA1 LYS 323 HA 0.01 0.02 0.18 -0.75 4.32 3.78 1llcA1 LYS 323 HB2 0.02 0.35 0.32 -0.04 1.87 2.51 1llcA1 LYS 323 HB3 0.02 -0.01 0.17 -0.04 1.79 1.93 1llcA1 LYS 323 HG2 0.04 -0.08 -0.01 -0.04 1.46 1.37 1llcA1 LYS 323 HG3 0.04 0.02 -0.04 -0.04 1.46 1.44 1llcA1 LYS 323 HD2 0.03 0.10 0.13 -0.04 1.69 1.91 1llcA1 LYS 323 HD3 0.03 -0.06 0.06 -0.04 1.68 1.66 1llcA1 LYS 323 HE2 0.06 -0.08 -0.07 -0.04 2.99 2.86 1llcA1 LYS 323 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.95 1llcA1 LYS 324 H 0.00 0.03 -0.31 -0.55 8.42 7.59 1llcA1 LYS 324 HA -0.00 0.23 1.00 -0.75 4.32 4.79 1llcA1 LYS 324 HB2 -0.00 -0.03 0.16 -0.04 1.87 1.96 1llcA1 LYS 324 HB3 0.00 0.12 -0.08 -0.04 1.79 1.79 1llcA1 LYS 324 HG2 0.00 0.14 0.09 -0.04 1.46 1.65 1llcA1 LYS 324 HG3 -0.00 -0.05 0.05 -0.04 1.46 1.42 1llcA1 LYS 324 HD2 0.00 0.22 -0.13 -0.04 1.69 1.74 1llcA1 LYS 324 HD3 0.00 -0.06 -0.05 -0.04 1.68 1.54 1llcA1 LYS 324 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.89 1llcA1 LYS 324 HE3 0.00 0.02 -0.04 -0.04 2.99 2.92 1llcA1 VAL 325 H -0.01 0.28 0.35 -0.55 8.24 8.31 1llcA1 VAL 325 HA -0.05 0.21 0.56 -0.75 4.13 4.09 1llcA1 VAL 325 HB -0.02 -0.13 0.03 -0.04 2.12 1.95 1llcA1 VAL 325 HG13 -0.05 -0.02 0.19 -0.04 0.97 1.04 1llcA1 VAL 325 HG23 -0.01 0.15 0.09 -0.04 0.95 1.14 1llcA1 LEU 326 H -0.03 -0.14 -0.25 -0.55 8.37 7.41 1llcA1 LEU 326 HA -0.11 0.25 0.74 -0.75 4.35 4.48 1llcA1 LEU 326 HB2 -0.01 -0.21 0.05 -0.04 1.64 1.43 1llcA1 LEU 326 HB3 -0.03 0.11 -0.06 -0.04 1.64 1.61 1llcA1 LEU 326 HG -0.10 0.12 0.06 -0.04 1.64 1.68 1llcA1 LEU 326 HD13 0.14 0.01 0.07 -0.04 0.93 1.11 1llcA1 LEU 326 HD23 -0.29 0.03 -0.04 -0.04 0.89 0.54 1llcA1 THR 327 H -0.02 -0.09 -0.45 -0.55 8.28 7.17 1llcA1 THR 327 HA 0.05 0.23 0.63 -0.75 4.39 4.54 1llcA1 THR 327 HB 0.01 0.06 -0.04 -0.04 4.32 4.30 1llcA1 THR 327 HG23 0.02 0.01 -0.11 -0.04 1.22 1.10 1llcA1 ASP 328 H -0.04 0.32 -0.04 -0.55 8.40 8.10 1llcA1 ASP 328 HA -0.02 0.16 0.40 -0.75 4.63 4.42 1llcA1 ASP 328 HB2 -0.04 -0.00 0.09 -0.04 2.71 2.71 1llcA1 ASP 328 HB3 -0.03 -0.02 0.11 -0.04 2.70 2.71 1llcA1 ALA 329 H -0.12 -0.06 -1.08 -0.55 8.40 6.59 1llcA1 ALA 329 HA -0.11 0.28 0.91 -0.75 4.34 4.67 1llcA1 ALA 329 HB3 -0.29 0.02 -0.22 -0.04 1.41 0.87 1llcA1 PHE 330 H -0.05 0.21 -0.21 -0.55 8.34 7.74 1llcA1 PHE 330 HA 0.03 0.11 0.92 -0.75 4.62 4.91 1llcA1 PHE 330 HB2 0.05 0.08 0.22 -0.04 3.15 3.46 1llcA1 PHE 330 HB3 0.11 0.01 0.18 -0.04 3.06 3.32 1llcA1 PHE 330 HD2 -0.06 0.13 0.11 -0.04 7.28 7.42 1llcA1 PHE 330 HE2 -0.07 -0.08 0.07 -0.04 7.38 7.26 1llcA1 PHE 330 HZ 0.09 0.16 0.12 -0.04 7.32 7.65 1llcA1 ALA 330 H 0.04 0.53 -0.18 -0.55 8.40 8.25 1llcA1 ALA 330 HA 0.06 0.15 0.54 -0.75 4.34 4.34 1llcA1 ALA 330 HB3 0.01 0.02 -0.14 -0.04 1.41 1.26 1llcA1 LYS 331 H 0.09 0.04 -0.07 -0.55 8.42 7.93 1llcA1 LYS 331 HA 0.03 -0.08 0.35 -0.75 4.32 3.87 1llcA1 LYS 331 HB2 0.03 -0.03 0.03 -0.04 1.87 1.86 1llcA1 LYS 331 HB3 0.10 -0.00 0.10 -0.04 1.79 1.95 1llcA1 LYS 331 HG2 0.02 0.03 -0.09 -0.04 1.46 1.37 1llcA1 LYS 331 HG3 0.02 0.03 -0.03 -0.04 1.46 1.45 1llcA1 LYS 331 HD2 0.05 0.04 -0.05 -0.04 1.69 1.68 1llcA1 LYS 331 HD3 0.07 -0.14 -0.08 -0.04 1.68 1.49 1llcA1 LYS 331 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1llcA1 LYS 331 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1llcA1 ASN 332 H 0.01 0.03 0.03 -0.55 8.53 8.05 1llcA1 ASN 332 HA 0.00 -0.05 0.33 -0.75 4.76 4.29 1llcA1 ASN 332 HB2 0.00 0.21 0.42 -0.04 2.88 3.47 1llcA1 ASN 332 HB3 0.00 0.04 0.17 -0.04 2.79 2.97 1llcA1 ASN 332 HD21 -0.00 -0.05 0.03 -0.04 7.03 6.96 1llcA1 ASN 332 HD22 0.00 0.04 0.07 -0.04 7.74 7.81 1llcA1 ASP 333 H -0.00 -0.03 0.09 -0.55 8.40 7.91 1llcA1 ASP 333 HA -0.01 -0.11 0.14 -0.75 4.63 3.89 1llcA1 ASP 333 HB2 -0.01 0.25 -0.01 -0.04 2.71 2.90 1llcA1 ASP 333 HB3 -0.01 -0.14 0.04 -0.04 2.70 2.54